Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8288. 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 04-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone Prod Opt B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultr afine pop=full ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.0212 0.67096 -0.65929 C 0.79312 1.30237 -0.02957 C 0.79301 -1.30239 -0.02946 C 2.02135 -0.67111 -0.65884 H 2.80195 1.30809 -1.04261 H 2.80146 -1.30835 -1.04329 C -0.41762 0.77879 -0.85065 H -0.45576 1.23111 -1.86007 C -0.41761 -0.7787 -0.8507 H -0.45565 -1.23095 -1.86016 H 0.81844 -2.40917 -0.04041 H 0.81867 2.40915 -0.04055 C 0.69341 -0.77206 1.42435 H -0.22542 -1.16668 1.89401 H 1.53996 -1.15937 2.01702 C 0.69366 0.77209 1.42429 H -0.22496 1.167 1.89411 H 1.54043 1.15917 2.01682 O -1.67536 -1.15773 -0.25149 O -1.67531 1.15779 -0.25129 C -2.29468 -0.00001 0.33639 H -2.11911 -0.00011 1.42137 H -3.34966 0.00004 0.02696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 estimate D2E/DX2 ! ! R2 R(1,4) 1.3421 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,7) 1.5538 estimate D2E/DX2 ! ! R5 R(2,12) 1.1071 estimate D2E/DX2 ! ! R6 R(2,16) 1.5507 estimate D2E/DX2 ! ! R7 R(3,4) 1.5177 estimate D2E/DX2 ! ! R8 R(3,9) 1.5538 estimate D2E/DX2 ! ! R9 R(3,11) 1.1071 estimate D2E/DX2 ! ! R10 R(3,13) 1.5507 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.1068 estimate D2E/DX2 ! ! R13 R(7,9) 1.5575 estimate D2E/DX2 ! ! R14 R(7,20) 1.4438 estimate D2E/DX2 ! ! R15 R(9,10) 1.1068 estimate D2E/DX2 ! ! R16 R(9,19) 1.4438 estimate D2E/DX2 ! ! R17 R(13,14) 1.1048 estimate D2E/DX2 ! ! R18 R(13,15) 1.1036 estimate D2E/DX2 ! ! R19 R(13,16) 1.5441 estimate D2E/DX2 ! ! R20 R(16,17) 1.1048 estimate D2E/DX2 ! ! R21 R(16,18) 1.1036 estimate D2E/DX2 ! ! R22 R(19,21) 1.4386 estimate D2E/DX2 ! ! R23 R(20,21) 1.4386 estimate D2E/DX2 ! ! R24 R(21,22) 1.0991 estimate D2E/DX2 ! ! R25 R(21,23) 1.0994 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.581 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.1844 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.227 estimate D2E/DX2 ! ! A4 A(1,2,7) 105.7284 estimate D2E/DX2 ! ! A5 A(1,2,12) 113.1481 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.3751 estimate D2E/DX2 ! ! A7 A(7,2,12) 110.4635 estimate D2E/DX2 ! ! A8 A(7,2,16) 109.2826 estimate D2E/DX2 ! ! A9 A(12,2,16) 110.6479 estimate D2E/DX2 ! ! A10 A(4,3,9) 105.737 estimate D2E/DX2 ! ! A11 A(4,3,11) 113.1481 estimate D2E/DX2 ! ! A12 A(4,3,13) 107.3679 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.4631 estimate D2E/DX2 ! ! A14 A(9,3,13) 109.2814 estimate D2E/DX2 ! ! A15 A(11,3,13) 110.6481 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.5817 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.2276 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.1852 estimate D2E/DX2 ! ! A19 A(2,7,8) 111.7833 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.6931 estimate D2E/DX2 ! ! A21 A(2,7,20) 111.7743 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.1197 estimate D2E/DX2 ! ! A23 A(8,7,20) 103.9636 estimate D2E/DX2 ! ! A24 A(9,7,20) 105.2194 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.6958 estimate D2E/DX2 ! ! A26 A(3,9,10) 111.785 estimate D2E/DX2 ! ! A27 A(3,9,19) 111.7708 estimate D2E/DX2 ! ! A28 A(7,9,10) 114.1197 estimate D2E/DX2 ! ! A29 A(7,9,19) 105.2177 estimate D2E/DX2 ! ! A30 A(10,9,19) 103.9636 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.2574 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.5235 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.9953 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.5174 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.9369 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.539 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.9986 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.2554 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.5248 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.9348 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.5394 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.5165 estimate D2E/DX2 ! ! A43 A(9,19,21) 109.4732 estimate D2E/DX2 ! ! A44 A(7,20,21) 109.4729 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.1816 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.546 estimate D2E/DX2 ! ! A47 A(19,21,23) 107.3457 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.5464 estimate D2E/DX2 ! ! A49 A(20,21,23) 107.3452 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5383 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.1036 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.8713 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 57.486 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 121.841 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 0.8159 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -121.5694 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0365 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.0934 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.0141 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -0.1158 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -71.6694 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 55.952 estimate D2E/DX2 ! ! D13 D(1,2,7,20) 172.2612 estimate D2E/DX2 ! ! D14 D(12,2,7,8) 51.0822 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 178.7036 estimate D2E/DX2 ! ! D16 D(12,2,7,20) -64.9872 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 173.0401 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -59.3385 estimate D2E/DX2 ! ! D19 D(16,2,7,20) 56.9707 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.7174 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -176.7159 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.9643 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 59.5119 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -62.4865 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -178.8063 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -178.6412 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 59.3603 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -56.9595 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 59.0516 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -121.7523 estimate D2E/DX2 ! ! D31 D(11,3,4,1) -179.918 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -0.7219 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.5375 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 121.6586 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -55.9558 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 71.6691 estimate D2E/DX2 ! ! D37 D(4,3,9,19) -172.2626 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -178.7126 estimate D2E/DX2 ! ! D39 D(11,3,9,10) -51.0877 estimate D2E/DX2 ! ! D40 D(11,3,9,19) 64.9806 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 59.3303 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -173.0448 estimate D2E/DX2 ! ! D43 D(13,3,9,19) -56.9765 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 176.709 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.9697 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.7086 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 62.4739 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 178.7953 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -59.5265 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -59.3718 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 56.9496 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 178.6279 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.0094 estimate D2E/DX2 ! ! D54 D(2,7,9,10) -126.3017 estimate D2E/DX2 ! ! D55 D(2,7,9,19) 120.3828 estimate D2E/DX2 ! ! D56 D(8,7,9,3) 126.3159 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0048 estimate D2E/DX2 ! ! D58 D(8,7,9,19) -113.3106 estimate D2E/DX2 ! ! D59 D(20,7,9,3) -120.3678 estimate D2E/DX2 ! ! D60 D(20,7,9,10) 113.3211 estimate D2E/DX2 ! ! D61 D(20,7,9,19) 0.0057 estimate D2E/DX2 ! ! D62 D(2,7,20,21) -107.7665 estimate D2E/DX2 ! ! D63 D(8,7,20,21) 131.4963 estimate D2E/DX2 ! ! D64 D(9,7,20,21) 11.2286 estimate D2E/DX2 ! ! D65 D(3,9,19,21) 107.7574 estimate D2E/DX2 ! ! D66 D(7,9,19,21) -11.2381 estimate D2E/DX2 ! ! D67 D(10,9,19,21) -131.5051 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.0125 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 121.0082 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -121.0626 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -120.9849 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.0108 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.94 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 121.0837 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.9206 estimate D2E/DX2 ! ! D76 D(15,13,16,18) 0.0086 estimate D2E/DX2 ! ! D77 D(9,19,21,20) 18.4652 estimate D2E/DX2 ! ! D78 D(9,19,21,22) -100.3108 estimate D2E/DX2 ! ! D79 D(9,19,21,23) 133.5208 estimate D2E/DX2 ! ! D80 D(7,20,21,19) -18.4612 estimate D2E/DX2 ! ! D81 D(7,20,21,22) 100.3146 estimate D2E/DX2 ! ! D82 D(7,20,21,23) -133.517 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021203 0.670956 -0.659293 2 6 0 0.793115 1.302370 -0.029568 3 6 0 0.793005 -1.302386 -0.029463 4 6 0 2.021351 -0.671113 -0.658835 5 1 0 2.801950 1.308090 -1.042608 6 1 0 2.801456 -1.308347 -1.043289 7 6 0 -0.417622 0.778794 -0.850648 8 1 0 -0.455762 1.231109 -1.860068 9 6 0 -0.417605 -0.778704 -0.850702 10 1 0 -0.455650 -1.230952 -1.860157 11 1 0 0.818443 -2.409165 -0.040414 12 1 0 0.818669 2.409146 -0.040547 13 6 0 0.693409 -0.772063 1.424346 14 1 0 -0.225417 -1.166679 1.894008 15 1 0 1.539963 -1.159374 2.017025 16 6 0 0.693663 0.772086 1.424294 17 1 0 -0.224957 1.166997 1.894109 18 1 0 1.540432 1.159167 2.016820 19 8 0 -1.675357 -1.157727 -0.251494 20 8 0 -1.675313 1.157787 -0.251293 21 6 0 -2.294683 -0.000008 0.336385 22 1 0 -2.119115 -0.000110 1.421370 23 1 0 -3.349663 0.000044 0.026956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517708 0.000000 3 C 2.408160 2.604756 0.000000 4 C 1.342069 2.408148 1.517712 0.000000 5 H 1.078163 2.249822 3.446289 2.161911 0.000000 6 H 2.161918 3.446289 2.249834 1.078163 2.616437 7 C 2.448696 1.553766 2.543870 2.843873 3.268432 8 H 2.809090 2.217093 3.365877 3.346266 3.359591 9 C 2.843578 2.543811 1.553787 2.448856 3.841493 10 H 3.345763 3.365738 2.217134 2.809293 4.210354 11 H 3.364043 3.711637 1.107125 2.202330 4.330898 12 H 2.202326 1.107125 3.711637 3.364033 2.479890 13 C 2.861275 2.535169 1.550717 2.472502 3.854717 14 H 3.865689 3.291467 2.180674 3.436649 4.890107 15 H 3.277862 3.287325 2.183234 2.762311 4.128237 16 C 2.472635 1.550744 2.535096 2.860945 3.289039 17 H 3.436736 2.180672 3.291539 3.865498 4.219761 18 H 2.762439 2.183276 3.287121 3.277245 3.312658 19 O 4.144266 3.492089 2.482546 3.750783 5.172272 20 O 3.750693 2.482580 3.492027 4.144429 4.549138 21 C 4.479781 3.371143 3.371031 4.479843 5.439523 22 H 4.682064 3.504677 3.504466 4.681982 5.656806 23 H 5.455938 4.343024 4.342949 5.456056 6.379443 6 7 8 9 10 6 H 0.000000 7 C 3.841319 0.000000 8 H 4.210158 1.106785 0.000000 9 C 3.268022 1.557498 2.249361 0.000000 10 H 3.358869 2.249363 2.462061 1.106786 0.000000 11 H 2.479899 3.513889 4.264544 2.200633 2.514550 12 H 4.330899 2.200620 2.514479 3.513846 4.264409 13 C 3.289481 2.969031 4.015055 2.531845 3.509826 14 H 4.220159 3.369710 4.460441 2.778650 3.761767 15 H 3.313469 3.976454 4.972844 3.492970 4.361208 16 C 3.854862 2.531869 3.509831 2.969086 4.015059 17 H 4.890277 2.778761 3.761812 3.369993 4.460705 18 H 4.128326 3.492998 4.361218 3.976422 4.972722 19 O 4.548789 2.385581 3.127533 1.443831 2.020110 20 O 5.172092 1.443831 2.020108 2.385606 3.127634 21 C 5.439291 2.353495 3.117962 2.353501 3.118022 22 H 5.656682 2.943439 3.879495 2.943409 3.879498 23 H 6.379152 3.158086 3.667566 3.158116 3.667677 11 12 13 14 15 11 H 0.000000 12 H 4.818311 0.000000 13 C 2.200286 3.504525 0.000000 14 H 2.524956 4.197516 1.104783 0.000000 15 H 2.513091 4.181890 1.103600 1.769676 0.000000 16 C 3.504468 2.200307 1.544149 2.196395 2.190455 17 H 4.197618 2.524873 2.196367 2.333676 2.922679 18 H 4.181683 2.513195 2.190462 2.922818 2.318541 19 O 2.798158 4.357436 2.927154 2.589514 3.935030 20 O 4.357343 2.798260 3.484671 3.479606 4.566454 21 C 3.954437 3.954625 3.272373 2.840629 4.344329 22 H 4.070578 4.070908 2.916541 2.273843 3.884270 23 H 4.814762 4.814906 4.346870 3.822046 5.404911 16 17 18 19 20 16 C 0.000000 17 H 1.104782 0.000000 18 H 1.103602 1.769666 0.000000 19 O 3.484925 3.480174 4.566678 0.000000 20 O 2.927184 2.589665 3.935144 2.315514 0.000000 21 C 3.272596 2.841157 4.344612 1.438569 1.438567 22 H 2.916850 2.274523 3.884684 2.082180 2.082183 23 H 4.347078 3.822542 5.405197 2.054573 2.054565 21 22 23 21 C 0.000000 22 H 1.099098 0.000000 23 H 1.099422 1.859742 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 2.021203 0.670956 -0.659293 2 6 0 0.793115 1.302370 -0.029568 3 6 0 0.793005 -1.302386 -0.029463 4 6 0 2.021351 -0.671113 -0.658835 5 1 0 2.801950 1.308090 -1.042608 6 1 0 2.801456 -1.308347 -1.043289 7 6 0 -0.417622 0.778794 -0.850648 8 1 0 -0.455762 1.231109 -1.860068 9 6 0 -0.417605 -0.778704 -0.850702 10 1 0 -0.455650 -1.230952 -1.860157 11 1 0 0.818443 -2.409165 -0.040414 12 1 0 0.818669 2.409146 -0.040547 13 6 0 0.693409 -0.772063 1.424346 14 1 0 -0.225417 -1.166679 1.894008 15 1 0 1.539963 -1.159374 2.017025 16 6 0 0.693663 0.772086 1.424294 17 1 0 -0.224957 1.166997 1.894109 18 1 0 1.540432 1.159167 2.016820 19 8 0 -1.675357 -1.157727 -0.251494 20 8 0 -1.675313 1.157787 -0.251293 21 6 0 -2.294683 -0.000008 0.336385 22 1 0 -2.119115 -0.000110 1.421370 23 1 0 -3.349663 0.000044 0.026956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948589 1.1848694 1.0821573 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.819519822998 1.267923707901 -1.245883326556 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 3.819519822998 1.267923707901 -1.245883326556 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 3.819519822998 1.267923707901 -1.245883326556 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.819519822998 1.267923707901 -1.245883326556 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.498769656415 2.461122895246 -0.055875537524 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 1.498769656415 2.461122895246 -0.055875537524 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 1.498769656415 2.461122895246 -0.055875537524 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.498769656415 2.461122895246 -0.055875537524 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.498562527028 -2.461152587776 -0.055677116280 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 1.498562527028 -2.461152587776 -0.055677116280 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 1.498562527028 -2.461152587776 -0.055677116280 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.498562527028 -2.461152587776 -0.055677116280 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.819799883993 -1.268219153493 -1.245017831987 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 3.819799883993 -1.268219153493 -1.245017831987 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 3.819799883993 -1.268219153493 -1.245017831987 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.819799883993 -1.268219153493 -1.245017831987 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.294917650944 2.471932699804 -1.970243699183 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 5.294917650944 2.471932699804 -1.970243699183 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.293984870043 -2.472416674286 -1.971530602679 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 5.293984870043 -2.472416674286 -1.971530602679 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -0.789191543693 1.471707301303 -1.607491870714 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -0.789191543693 1.471707301303 -1.607491870714 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -0.789191543693 1.471707301303 -1.607491870714 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -0.789191543693 1.471707301303 -1.607491870714 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.861265826987 2.326458766256 -3.515019223772 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.861265826987 2.326458766256 -3.515019223772 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -0.789158975579 -1.471537371210 -1.607593915925 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -0.789158975579 -1.471537371210 -1.607593915925 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -0.789158975579 -1.471537371210 -1.607593915925 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -0.789158975579 -1.471537371210 -1.607593915925 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.861053477738 -2.326162246170 -3.515187409397 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.861053477738 -2.326162246170 -3.515187409397 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.546633695035 -4.552661780173 -0.076371507162 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.546633695035 -4.552661780173 -0.076371507162 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.547059403377 4.552626432961 -0.076622840737 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 1.547059403377 4.552626432961 -0.076622840737 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.310353212335 -1.458987384119 2.691623743244 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 1.310353212335 -1.458987384119 2.691623743244 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 1.310353212335 -1.458987384119 2.691623743244 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.310353212335 -1.458987384119 2.691623743244 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.425976179257 -2.204703812980 3.579156298267 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.425976179257 -2.204703812980 3.579156298267 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.910108539140 -2.190898861712 3.811624737956 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 2.910108539140 -2.190898861712 3.811624737956 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.310832763798 1.459031334323 2.691525477485 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 1.310832763798 1.459031334323 2.691525477485 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 1.310832763798 1.459031334323 2.691525477485 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.310832763798 1.459031334323 2.691525477485 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.425107568660 2.205304710039 3.579347160607 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.425107568660 2.205304710039 3.579347160607 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.910994161575 2.190508656288 3.811237344099 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 2.910994161575 2.190508656288 3.811237344099 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.165965690918 -2.187787396832 -0.475254899291 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.165965690918 -2.187787396832 -0.475254899291 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.165965690918 -2.187787396832 -0.475254899291 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.165965690918 -2.187787396832 -0.475254899291 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.165883201229 2.187899920043 -0.474875064338 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.165883201229 2.187899920043 -0.474875064338 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.165883201229 2.187899920043 -0.474875064338 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.165883201229 2.187899920043 -0.474875064338 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.336322547013 -0.000015724057 0.635675409984 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.336322547013 -0.000015724057 0.635675409984 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.336322547013 -0.000015724057 0.635675409984 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.336322547013 -0.000015724057 0.635675409984 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.004547109286 -0.000208426212 2.685999918272 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.004547109286 -0.000208426212 2.685999918272 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.329945822700 0.000082241789 0.050939342411 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.329945822700 0.000082241789 0.050939342411 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1350691597 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= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580174742 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0096 ********************************************************************** 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 -- -19.14763 -19.14762 -10.27741 -10.24073 -10.24055 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18545 -10.18463 -10.18385 Alpha occ. eigenvalues -- -10.18365 -1.06639 -0.98004 -0.86155 -0.74916 Alpha occ. eigenvalues -- -0.74812 -0.74033 -0.63808 -0.61420 -0.59072 Alpha occ. eigenvalues -- -0.58676 -0.52512 -0.50802 -0.49502 -0.47925 Alpha occ. eigenvalues -- -0.44841 -0.43074 -0.42884 -0.40657 -0.40356 Alpha occ. eigenvalues -- -0.39713 -0.38517 -0.37263 -0.35264 -0.32932 Alpha occ. eigenvalues -- -0.32198 -0.30266 -0.30192 -0.26083 -0.25982 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01185 0.07741 0.09618 0.10963 0.12298 Alpha virt. eigenvalues -- 0.13057 0.13837 0.14129 0.15496 0.17105 Alpha virt. eigenvalues -- 0.17111 0.17182 0.19826 0.20077 0.21003 Alpha virt. eigenvalues -- 0.21294 0.22475 0.22575 0.24148 0.24397 Alpha virt. eigenvalues -- 0.25303 0.27976 0.31422 0.34447 0.39523 Alpha virt. eigenvalues -- 0.42256 0.48624 0.49997 0.51479 0.53132 Alpha virt. eigenvalues -- 0.54809 0.55661 0.56264 0.59282 0.59884 Alpha virt. eigenvalues -- 0.60435 0.62275 0.63953 0.64070 0.66156 Alpha virt. eigenvalues -- 0.67636 0.67882 0.71030 0.71288 0.76818 Alpha virt. eigenvalues -- 0.79118 0.80528 0.80981 0.82927 0.83012 Alpha virt. eigenvalues -- 0.83962 0.84421 0.85292 0.85982 0.86572 Alpha virt. eigenvalues -- 0.87998 0.89806 0.91347 0.91366 0.93355 Alpha virt. eigenvalues -- 0.93760 0.94216 0.96163 1.03116 1.03662 Alpha virt. eigenvalues -- 1.07409 1.10332 1.11335 1.16166 1.17373 Alpha virt. eigenvalues -- 1.20411 1.22196 1.25959 1.30557 1.33187 Alpha virt. eigenvalues -- 1.37716 1.39369 1.49001 1.49427 1.53748 Alpha virt. eigenvalues -- 1.58191 1.58970 1.63596 1.64052 1.67748 Alpha virt. eigenvalues -- 1.69805 1.71821 1.73119 1.76149 1.77606 Alpha virt. eigenvalues -- 1.79275 1.82329 1.82694 1.86578 1.89713 Alpha virt. eigenvalues -- 1.92386 1.93222 1.96645 1.99090 2.00902 Alpha virt. eigenvalues -- 2.02537 2.04851 2.05056 2.07262 2.10159 Alpha virt. eigenvalues -- 2.11852 2.12480 2.18818 2.19882 2.20269 Alpha virt. eigenvalues -- 2.23602 2.25157 2.30638 2.35095 2.37165 Alpha virt. eigenvalues -- 2.38498 2.40624 2.42825 2.43778 2.44725 Alpha virt. eigenvalues -- 2.47303 2.53453 2.57486 2.60871 2.66169 Alpha virt. eigenvalues -- 2.66690 2.69712 2.69733 2.73107 2.77430 Alpha virt. eigenvalues -- 2.78655 2.82346 2.87193 2.89516 2.91328 Alpha virt. eigenvalues -- 2.99831 3.15196 3.99739 4.17100 4.18453 Alpha virt. eigenvalues -- 4.26442 4.28145 4.41678 4.42831 4.55715 Alpha virt. eigenvalues -- 4.56498 4.70944 5.02846 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14763 -19.14762 -10.27741 -10.24073 -10.24055 1 1 C 1S -0.00002 0.00002 -0.00002 -0.00009 -0.00008 2 2S -0.00010 0.00011 -0.00008 -0.00022 -0.00019 3 2PX 0.00002 -0.00002 0.00001 0.00007 0.00009 4 2PY -0.00001 -0.00001 0.00005 0.00002 -0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 6 3S 0.00094 -0.00065 0.00017 0.00058 -0.00048 7 3PX -0.00054 0.00035 -0.00031 -0.00023 0.00003 8 3PY -0.00029 -0.00001 -0.00027 0.00008 0.00075 9 3PZ 0.00018 -0.00008 0.00013 0.00007 -0.00001 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 12 4ZZ -0.00004 0.00006 -0.00003 -0.00011 -0.00011 13 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 14 4XZ -0.00001 0.00001 -0.00002 0.00005 0.00007 15 4YZ 0.00001 -0.00001 0.00000 0.00006 0.00003 16 2 C 1S 0.00000 0.00001 0.00006 0.00127 0.00124 17 2S -0.00001 0.00005 0.00022 -0.00022 -0.00062 18 2PX 0.00002 -0.00005 0.00000 0.00007 -0.00024 19 2PY 0.00001 0.00000 -0.00004 0.00006 0.00006 20 2PZ -0.00001 0.00001 0.00002 0.00000 -0.00026 21 3S -0.00047 0.00022 -0.00141 0.00321 0.00740 22 3PX -0.00012 0.00031 0.00033 -0.00176 -0.00267 23 3PY 0.00020 -0.00008 0.00080 -0.00062 -0.00254 24 3PZ -0.00005 -0.00026 -0.00060 -0.00052 -0.00022 25 4XX -0.00002 -0.00001 0.00002 -0.00022 -0.00013 26 4YY -0.00002 0.00002 0.00004 -0.00012 -0.00024 27 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00027 28 4XY 0.00002 -0.00003 -0.00003 0.00001 0.00006 29 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00007 30 4YZ 0.00001 0.00000 0.00003 -0.00004 -0.00002 31 3 C 1S 0.00001 0.00001 0.00006 0.00130 -0.00121 32 2S 0.00003 0.00004 0.00022 -0.00024 0.00062 33 2PX -0.00004 -0.00004 0.00000 0.00007 0.00024 34 2PY 0.00001 -0.00001 0.00004 -0.00006 0.00006 35 2PZ 0.00001 0.00001 0.00002 -0.00001 0.00026 36 3S 0.00051 0.00005 -0.00141 0.00341 -0.00731 37 3PX 0.00022 0.00025 0.00033 -0.00183 0.00262 38 3PY 0.00021 0.00000 -0.00080 0.00069 -0.00252 39 3PZ -0.00004 -0.00026 -0.00060 -0.00052 0.00020 40 4XX 0.00001 -0.00001 0.00002 -0.00022 0.00013 41 4YY 0.00003 0.00001 0.00004 -0.00013 0.00024 42 4ZZ 0.00001 0.00001 0.00004 -0.00024 0.00026 43 4XY 0.00002 0.00002 0.00003 -0.00001 0.00006 44 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00006 45 4YZ 0.00001 0.00000 -0.00003 0.00004 -0.00001 46 4 C 1S 0.00003 0.00002 -0.00002 -0.00009 0.00007 47 2S 0.00013 0.00007 -0.00008 -0.00022 0.00019 48 2PX -0.00003 -0.00001 0.00001 0.00007 -0.00009 49 2PY -0.00001 0.00002 -0.00005 -0.00001 -0.00004 50 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 51 3S -0.00110 -0.00029 0.00017 0.00055 0.00050 52 3PX 0.00062 0.00015 -0.00030 -0.00022 -0.00003 53 3PY -0.00027 0.00011 0.00027 -0.00011 0.00075 54 3PZ -0.00019 -0.00001 0.00013 0.00006 0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 56 4YY 0.00004 0.00002 -0.00002 -0.00006 0.00014 57 4ZZ 0.00006 0.00005 -0.00003 -0.00011 0.00011 58 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 59 4XZ 0.00001 0.00000 -0.00002 0.00005 -0.00007 60 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00003 61 5 H 1S 0.00002 0.00001 0.00003 0.00001 -0.00002 62 2S 0.00016 -0.00007 0.00016 -0.00001 -0.00013 63 6 H 1S -0.00001 0.00002 0.00003 0.00001 0.00002 64 2S -0.00018 -0.00001 0.00016 -0.00002 0.00013 65 7 C 1S -0.00001 0.00000 -0.00018 0.69285 0.71186 66 2S -0.00006 0.00016 -0.00041 0.03454 0.03700 67 2PX 0.00020 -0.00023 0.00003 -0.00036 -0.00027 68 2PY -0.00007 0.00010 0.00015 -0.00010 0.00002 69 2PZ -0.00008 0.00009 -0.00002 0.00041 0.00054 70 3S 0.00140 -0.00148 0.00131 -0.01022 -0.02680 71 3PX -0.00109 0.00084 -0.00064 -0.00027 -0.00017 72 3PY 0.00018 -0.00040 -0.00045 -0.00079 0.00518 73 3PZ 0.00043 -0.00024 0.00087 -0.00151 -0.00540 74 4XX -0.00017 0.00016 0.00007 -0.00607 -0.00596 75 4YY -0.00009 0.00004 -0.00008 -0.00632 -0.00585 76 4ZZ -0.00004 0.00004 -0.00006 -0.00600 -0.00574 77 4XY 0.00005 -0.00008 0.00003 -0.00005 0.00001 78 4XZ 0.00006 -0.00008 -0.00013 -0.00005 -0.00002 79 4YZ -0.00002 0.00005 -0.00001 -0.00012 0.00002 80 8 H 1S -0.00007 0.00009 0.00004 -0.00019 0.00010 81 2S 0.00001 0.00008 0.00021 0.00146 0.00077 82 9 C 1S 0.00001 0.00000 -0.00018 0.71149 -0.69324 83 2S 0.00011 0.00013 -0.00041 0.03551 -0.03607 84 2PX -0.00027 -0.00015 0.00003 -0.00037 0.00026 85 2PY -0.00010 -0.00007 -0.00015 0.00010 0.00002 86 2PZ 0.00011 0.00006 -0.00002 0.00043 -0.00052 87 3S -0.00182 -0.00091 0.00131 -0.01093 0.02652 88 3PX 0.00131 0.00042 -0.00063 -0.00028 0.00016 89 3PY 0.00030 0.00031 0.00045 0.00065 0.00520 90 3PZ -0.00048 -0.00008 0.00087 -0.00166 0.00536 91 4XX 0.00021 0.00010 0.00007 -0.00623 0.00580 92 4YY 0.00010 0.00001 -0.00008 -0.00647 0.00568 93 4ZZ 0.00006 0.00003 -0.00006 -0.00615 0.00558 94 4XY 0.00007 0.00006 -0.00003 0.00005 0.00001 95 4XZ -0.00009 -0.00005 -0.00013 -0.00005 0.00002 96 4YZ -0.00004 -0.00004 0.00001 0.00012 0.00002 97 10 H 1S 0.00010 0.00006 0.00004 -0.00019 -0.00011 98 2S 0.00002 0.00008 0.00021 0.00148 -0.00073 99 11 H 1S 0.00002 0.00001 0.00001 -0.00014 0.00010 100 2S 0.00004 0.00001 -0.00023 0.00015 -0.00026 101 12 H 1S -0.00001 0.00002 0.00001 -0.00014 -0.00010 102 2S -0.00003 0.00002 -0.00023 0.00014 0.00026 103 13 C 1S 0.00001 -0.00002 -0.00006 -0.00010 0.00017 104 2S 0.00001 -0.00007 -0.00014 -0.00021 0.00045 105 2PX -0.00005 0.00000 0.00011 0.00012 -0.00013 106 2PY 0.00000 -0.00003 -0.00005 -0.00005 -0.00005 107 2PZ -0.00004 -0.00001 0.00000 0.00015 -0.00027 108 3S -0.00011 0.00041 0.00111 0.00006 -0.00066 109 3PX 0.00019 -0.00011 -0.00034 -0.00055 0.00152 110 3PY -0.00013 -0.00001 -0.00011 0.00017 -0.00105 111 3PZ 0.00024 -0.00009 -0.00055 -0.00021 0.00026 112 4XX 0.00003 -0.00002 -0.00009 -0.00007 0.00011 113 4YY 0.00002 -0.00002 -0.00007 -0.00010 0.00014 114 4ZZ 0.00001 -0.00002 -0.00001 -0.00007 0.00016 115 4XY 0.00001 0.00000 0.00005 -0.00002 0.00008 116 4XZ 0.00003 0.00001 -0.00002 0.00005 -0.00006 117 4YZ 0.00001 0.00000 0.00002 0.00001 0.00008 118 14 H 1S 0.00008 0.00001 -0.00009 -0.00002 0.00017 119 2S -0.00013 -0.00016 -0.00021 -0.00039 0.00045 120 15 H 1S -0.00004 -0.00001 0.00000 0.00003 -0.00008 121 2S -0.00015 0.00001 0.00018 0.00048 -0.00093 122 16 C 1S -0.00001 -0.00001 -0.00006 -0.00010 -0.00017 123 2S -0.00003 -0.00006 -0.00014 -0.00020 -0.00046 124 2PX 0.00005 -0.00002 0.00011 0.00012 0.00014 125 2PY 0.00001 0.00003 0.00005 0.00005 -0.00005 126 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00027 127 3S 0.00024 0.00034 0.00110 0.00005 0.00067 128 3PX -0.00022 -0.00004 -0.00034 -0.00051 -0.00153 129 3PY -0.00012 0.00005 0.00011 -0.00014 -0.00105 130 3PZ -0.00026 0.00000 -0.00055 -0.00020 -0.00027 131 4XX -0.00004 -0.00001 -0.00009 -0.00006 -0.00011 132 4YY -0.00002 -0.00001 -0.00007 -0.00009 -0.00014 133 4ZZ -0.00001 -0.00002 -0.00001 -0.00006 -0.00017 134 4XY 0.00001 0.00000 -0.00005 0.00002 0.00009 135 4XZ -0.00002 0.00002 -0.00002 0.00004 0.00006 136 4YZ 0.00001 0.00000 -0.00002 -0.00001 0.00008 137 17 H 1S -0.00008 0.00004 -0.00009 -0.00001 -0.00017 138 2S 0.00007 -0.00019 -0.00021 -0.00037 -0.00046 139 18 H 1S 0.00003 -0.00002 0.00000 0.00002 0.00008 140 2S 0.00014 -0.00004 0.00018 0.00046 0.00094 141 19 O 1S 0.81296 0.56971 -0.00010 -0.00008 0.00019 142 2S 0.02103 0.01480 -0.00013 -0.00016 0.00071 143 2PX 0.00025 0.00018 0.00009 -0.00008 0.00006 144 2PY 0.00066 0.00045 -0.00002 0.00000 0.00002 145 2PZ 0.00004 0.00005 -0.00006 0.00005 0.00000 146 3S 0.01076 0.00746 0.00191 0.00150 -0.00585 147 3PX 0.00037 0.00013 -0.00062 0.00067 -0.00167 148 3PY 0.00028 0.00034 0.00000 -0.00029 -0.00068 149 3PZ -0.00010 -0.00006 0.00039 -0.00031 0.00014 150 4XX -0.00675 -0.00470 -0.00024 -0.00037 0.00051 151 4YY -0.00675 -0.00479 -0.00052 -0.00007 0.00050 152 4ZZ -0.00673 -0.00470 -0.00009 -0.00022 0.00046 153 4XY 0.00001 0.00000 0.00016 -0.00007 0.00007 154 4XZ 0.00001 0.00004 0.00016 0.00022 -0.00027 155 4YZ -0.00003 -0.00001 -0.00021 0.00003 -0.00009 156 20 O 1S -0.56971 0.81296 -0.00010 -0.00007 -0.00019 157 2S -0.01471 0.02109 -0.00013 -0.00014 -0.00071 158 2PX -0.00018 0.00025 0.00009 -0.00008 -0.00006 159 2PY 0.00047 -0.00065 0.00002 0.00000 0.00002 160 2PZ -0.00002 0.00006 -0.00006 0.00005 0.00000 161 3S -0.00756 0.01069 0.00191 0.00134 0.00589 162 3PX -0.00030 0.00025 -0.00062 0.00062 0.00169 163 3PY 0.00015 -0.00041 0.00000 0.00031 -0.00068 164 3PZ 0.00007 -0.00009 0.00039 -0.00031 -0.00015 165 4XX 0.00474 -0.00673 -0.00024 -0.00036 -0.00052 166 4YY 0.00472 -0.00681 -0.00052 -0.00006 -0.00051 167 4ZZ 0.00472 -0.00671 -0.00009 -0.00021 -0.00047 168 4XY 0.00001 0.00000 -0.00016 0.00007 0.00007 169 4XZ 0.00000 0.00005 0.00016 0.00021 0.00027 170 4YZ -0.00002 0.00002 0.00021 -0.00002 -0.00009 171 21 C 1S 0.00000 0.00003 0.99308 0.00006 0.00000 172 2S 0.00006 0.00032 0.04860 -0.00066 -0.00001 173 2PX 0.00003 0.00017 0.00073 -0.00005 0.00000 174 2PY -0.00040 0.00007 0.00000 0.00000 -0.00017 175 2PZ -0.00003 -0.00020 -0.00049 -0.00005 0.00000 176 3S -0.00051 -0.00289 -0.01443 0.00258 0.00003 177 3PX -0.00009 -0.00054 -0.00109 0.00150 0.00002 178 3PY 0.00109 -0.00019 0.00000 0.00000 0.00002 179 3PZ 0.00012 0.00066 0.00011 -0.00037 -0.00001 180 4XX 0.00002 0.00012 -0.00869 0.00004 0.00000 181 4YY 0.00007 0.00041 -0.00875 -0.00006 0.00000 182 4ZZ 0.00002 0.00011 -0.00872 -0.00012 0.00000 183 4XY -0.00015 0.00003 0.00000 0.00000 -0.00002 184 4XZ -0.00002 -0.00010 0.00002 -0.00020 0.00000 185 4YZ 0.00017 -0.00003 0.00000 0.00000 -0.00003 186 22 H 1S 0.00002 0.00013 -0.00005 -0.00017 0.00000 187 2S 0.00001 0.00008 0.00298 -0.00034 0.00000 188 23 H 1S 0.00003 0.00018 -0.00019 -0.00002 0.00000 189 2S 0.00002 0.00011 0.00235 0.00025 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.19396 -10.19393 -10.18545 -10.18463 -10.18385 1 1 C 1S -0.00914 0.01004 0.70067 0.70336 0.00280 2 2S -0.00010 0.00030 0.03478 0.03594 -0.00017 3 2PX 0.00017 0.00002 -0.00027 -0.00037 0.00007 4 2PY 0.00007 0.00001 0.00015 -0.00027 0.00008 5 2PZ -0.00012 0.00000 0.00012 0.00016 -0.00007 6 3S -0.01256 0.00290 -0.00692 -0.01881 0.00063 7 3PX 0.00628 -0.00133 0.00104 0.00338 -0.00053 8 3PY 0.00255 0.00037 -0.00036 0.00530 -0.00029 9 3PZ -0.00308 0.00066 -0.00048 -0.00162 0.00035 10 4XX 0.00014 -0.00022 -0.00663 -0.00635 -0.00015 11 4YY 0.00013 -0.00012 -0.00655 -0.00609 -0.00011 12 4ZZ 0.00016 -0.00022 -0.00668 -0.00645 -0.00007 13 4XY -0.00012 0.00016 0.00012 0.00003 -0.00005 14 4XZ 0.00004 0.00000 -0.00005 -0.00007 -0.00008 15 4YZ 0.00006 -0.00008 -0.00006 -0.00001 -0.00003 16 2 C 1S -0.69894 0.70584 -0.01004 -0.00930 -0.00684 17 2S -0.03790 0.03570 -0.00042 -0.00036 -0.00042 18 2PX 0.00001 0.00001 -0.00007 0.00013 0.00001 19 2PY 0.00085 -0.00024 0.00000 0.00001 -0.00001 20 2PZ -0.00014 -0.00001 0.00002 -0.00011 -0.00006 21 3S 0.03128 -0.01499 0.00090 0.00283 0.00224 22 3PX -0.00095 0.00039 0.00083 0.00038 -0.00009 23 3PY -0.01055 0.00145 0.00006 -0.00084 0.00020 24 3PZ 0.00027 -0.00012 -0.00042 -0.00027 0.00154 25 4XX 0.00577 -0.00631 -0.00006 -0.00008 -0.00009 26 4YY 0.00549 -0.00605 0.00013 -0.00003 0.00000 27 4ZZ 0.00567 -0.00630 0.00000 0.00000 -0.00020 28 4XY 0.00000 -0.00002 0.00003 0.00008 0.00001 29 4XZ 0.00001 -0.00001 0.00006 0.00010 0.00001 30 4YZ 0.00003 0.00001 -0.00002 -0.00004 0.00003 31 3 C 1S 0.70637 0.69841 -0.01008 0.00927 -0.00675 32 2S 0.03827 0.03530 -0.00042 0.00036 -0.00042 33 2PX -0.00001 0.00001 -0.00007 -0.00013 0.00001 34 2PY 0.00086 0.00023 0.00000 0.00001 0.00001 35 2PZ 0.00014 -0.00001 0.00002 0.00011 -0.00006 36 3S -0.03144 -0.01466 0.00091 -0.00283 0.00221 37 3PX 0.00095 0.00038 0.00083 -0.00038 -0.00010 38 3PY -0.01056 -0.00134 -0.00005 -0.00084 -0.00020 39 3PZ -0.00027 -0.00011 -0.00042 0.00027 0.00152 40 4XX -0.00584 -0.00625 -0.00006 0.00008 -0.00008 41 4YY -0.00555 -0.00599 0.00013 0.00003 0.00000 42 4ZZ -0.00574 -0.00624 0.00000 0.00000 -0.00020 43 4XY 0.00000 0.00002 -0.00003 0.00008 -0.00001 44 4XZ -0.00001 -0.00001 0.00006 -0.00010 0.00001 45 4YZ 0.00003 -0.00001 0.00002 -0.00004 -0.00003 46 4 C 1S 0.00924 0.00995 0.70297 -0.70106 0.00273 47 2S 0.00010 0.00030 0.03489 -0.03583 -0.00017 48 2PX -0.00017 0.00002 -0.00027 0.00037 0.00007 49 2PY 0.00007 -0.00001 -0.00015 -0.00027 -0.00008 50 2PZ 0.00012 -0.00001 0.00012 -0.00016 -0.00007 51 3S 0.01259 0.00276 -0.00698 0.01878 0.00060 52 3PX -0.00630 -0.00127 0.00105 -0.00338 -0.00052 53 3PY 0.00255 -0.00039 0.00034 0.00531 0.00028 54 3PZ 0.00308 0.00063 -0.00048 0.00162 0.00034 55 4XX -0.00014 -0.00022 -0.00665 0.00633 -0.00015 56 4YY -0.00013 -0.00012 -0.00657 0.00607 -0.00011 57 4ZZ -0.00017 -0.00022 -0.00670 0.00643 -0.00007 58 4XY -0.00012 -0.00016 -0.00012 0.00003 0.00005 59 4XZ -0.00004 0.00000 -0.00005 0.00007 -0.00008 60 4YZ 0.00006 0.00008 0.00006 -0.00001 0.00003 61 5 H 1S -0.00009 -0.00013 -0.00040 -0.00042 0.00005 62 2S -0.00161 0.00026 0.00114 0.00007 0.00024 63 6 H 1S 0.00008 -0.00013 -0.00040 0.00042 0.00005 64 2S 0.00162 0.00024 0.00114 -0.00006 0.00024 65 7 C 1S 0.00162 -0.00152 0.00002 0.00001 0.00002 66 2S 0.00122 -0.00044 -0.00021 -0.00018 -0.00023 67 2PX -0.00026 0.00006 -0.00008 -0.00008 -0.00005 68 2PY 0.00008 0.00009 0.00002 -0.00005 0.00012 69 2PZ -0.00007 -0.00005 0.00006 0.00005 -0.00015 70 3S -0.01484 0.00410 0.00031 0.00013 0.00071 71 3PX -0.00255 0.00088 0.00123 0.00184 -0.00007 72 3PY 0.00208 0.00042 -0.00018 -0.00042 -0.00017 73 3PZ -0.00543 0.00132 -0.00035 -0.00138 0.00089 74 4XX 0.00001 -0.00018 -0.00003 -0.00005 -0.00005 75 4YY 0.00013 -0.00015 -0.00008 -0.00009 -0.00012 76 4ZZ 0.00015 -0.00019 -0.00011 -0.00009 -0.00002 77 4XY 0.00011 -0.00013 0.00004 -0.00005 0.00001 78 4XZ 0.00006 -0.00007 0.00010 0.00006 0.00000 79 4YZ 0.00010 -0.00006 -0.00003 -0.00001 0.00004 80 8 H 1S 0.00017 -0.00009 -0.00010 -0.00021 0.00004 81 2S -0.00083 0.00007 -0.00009 -0.00030 0.00048 82 9 C 1S -0.00164 -0.00150 0.00002 -0.00001 0.00002 83 2S -0.00122 -0.00043 -0.00021 0.00018 -0.00022 84 2PX 0.00026 0.00006 -0.00009 0.00008 -0.00005 85 2PY 0.00008 -0.00009 -0.00002 -0.00005 -0.00012 86 2PZ 0.00007 -0.00005 0.00006 -0.00005 -0.00015 87 3S 0.01488 0.00394 0.00031 -0.00013 0.00067 88 3PX 0.00256 0.00086 0.00123 -0.00183 -0.00007 89 3PY 0.00207 -0.00044 0.00018 -0.00042 0.00016 90 3PZ 0.00544 0.00127 -0.00035 0.00138 0.00086 91 4XX -0.00001 -0.00018 -0.00003 0.00005 -0.00005 92 4YY -0.00013 -0.00015 -0.00008 0.00008 -0.00011 93 4ZZ -0.00015 -0.00019 -0.00011 0.00009 -0.00002 94 4XY 0.00011 0.00013 -0.00004 -0.00005 -0.00001 95 4XZ -0.00006 -0.00006 0.00010 -0.00006 0.00000 96 4YZ 0.00010 0.00006 0.00003 -0.00001 -0.00004 97 10 H 1S -0.00017 -0.00009 -0.00010 0.00021 0.00004 98 2S 0.00083 0.00006 -0.00010 0.00030 0.00047 99 11 H 1S -0.00012 -0.00001 -0.00006 0.00002 -0.00015 100 2S -0.00044 0.00176 -0.00004 0.00005 -0.00022 101 12 H 1S 0.00012 -0.00001 -0.00006 -0.00002 -0.00015 102 2S 0.00045 0.00175 -0.00004 -0.00005 -0.00022 103 13 C 1S 0.00672 0.00656 -0.00299 0.00424 0.69723 104 2S -0.00011 0.00010 -0.00047 0.00066 0.03504 105 2PX 0.00003 0.00002 -0.00014 0.00014 -0.00003 106 2PY 0.00007 -0.00003 -0.00010 -0.00004 0.00003 107 2PZ -0.00048 -0.00005 0.00010 -0.00013 -0.00019 108 3S 0.01043 0.00338 0.00077 -0.00194 -0.00999 109 3PX 0.00020 -0.00001 0.00066 -0.00145 0.00015 110 3PY 0.00063 -0.00050 0.00022 -0.00092 0.00097 111 3PZ -0.00415 -0.00140 -0.00072 0.00079 0.00087 112 4XX -0.00009 -0.00019 -0.00009 0.00006 -0.00621 113 4YY -0.00013 -0.00017 -0.00009 0.00007 -0.00659 114 4ZZ -0.00005 -0.00026 0.00002 0.00002 -0.00634 115 4XY 0.00003 0.00003 -0.00002 -0.00004 -0.00001 116 4XZ 0.00000 0.00001 -0.00006 0.00004 0.00001 117 4YZ -0.00013 -0.00015 0.00000 0.00006 -0.00008 118 14 H 1S -0.00036 -0.00015 0.00002 -0.00006 -0.00009 119 2S -0.00005 -0.00006 0.00054 -0.00074 0.00197 120 15 H 1S -0.00031 -0.00010 -0.00012 0.00026 -0.00011 121 2S -0.00013 -0.00006 -0.00008 0.00019 0.00170 122 16 C 1S -0.00665 0.00663 -0.00299 -0.00426 0.70691 123 2S 0.00011 0.00010 -0.00047 -0.00066 0.03553 124 2PX -0.00003 0.00002 -0.00014 -0.00014 -0.00003 125 2PY 0.00007 0.00003 0.00010 -0.00004 -0.00003 126 2PZ 0.00048 -0.00006 0.00010 0.00013 -0.00019 127 3S -0.01040 0.00349 0.00077 0.00194 -0.01025 128 3PX -0.00020 -0.00001 0.00066 0.00145 0.00015 129 3PY 0.00064 0.00049 -0.00021 -0.00093 -0.00093 130 3PZ 0.00413 -0.00144 -0.00071 -0.00079 0.00089 131 4XX 0.00009 -0.00019 -0.00009 -0.00006 -0.00629 132 4YY 0.00012 -0.00017 -0.00009 -0.00007 -0.00667 133 4ZZ 0.00005 -0.00026 0.00002 -0.00002 -0.00642 134 4XY 0.00003 -0.00003 0.00002 -0.00004 0.00001 135 4XZ 0.00000 0.00001 -0.00006 -0.00004 0.00001 136 4YZ -0.00013 0.00015 0.00000 0.00006 0.00008 137 17 H 1S 0.00036 -0.00015 0.00002 0.00006 -0.00009 138 2S 0.00005 -0.00006 0.00054 0.00074 0.00199 139 18 H 1S 0.00031 -0.00010 -0.00012 -0.00026 -0.00011 140 2S 0.00013 -0.00006 -0.00008 -0.00019 0.00172 141 19 O 1S 0.00005 0.00000 -0.00006 0.00006 0.00007 142 2S 0.00028 -0.00001 -0.00026 0.00029 0.00031 143 2PX -0.00003 -0.00003 -0.00004 0.00004 0.00002 144 2PY -0.00001 0.00001 -0.00001 -0.00001 0.00001 145 2PZ 0.00003 -0.00002 0.00003 -0.00003 0.00001 146 3S -0.00241 -0.00022 0.00139 -0.00178 -0.00171 147 3PX -0.00121 -0.00020 0.00045 -0.00061 -0.00033 148 3PY -0.00041 0.00000 0.00015 -0.00005 -0.00040 149 3PZ 0.00001 0.00024 -0.00025 0.00028 -0.00022 150 4XX -0.00003 -0.00002 -0.00012 0.00011 0.00017 151 4YY 0.00009 -0.00006 -0.00018 0.00020 0.00013 152 4ZZ 0.00017 0.00002 -0.00017 0.00019 0.00021 153 4XY -0.00010 -0.00003 0.00003 -0.00003 -0.00004 154 4XZ 0.00004 0.00005 -0.00003 0.00002 -0.00001 155 4YZ -0.00002 -0.00002 -0.00002 0.00001 -0.00003 156 20 O 1S -0.00005 0.00000 -0.00006 -0.00006 0.00007 157 2S -0.00028 0.00000 -0.00026 -0.00029 0.00031 158 2PX 0.00003 -0.00003 -0.00004 -0.00004 0.00002 159 2PY -0.00001 -0.00001 0.00001 -0.00001 0.00000 160 2PZ -0.00003 -0.00002 0.00003 0.00003 0.00001 161 3S 0.00241 -0.00024 0.00138 0.00179 -0.00172 162 3PX 0.00121 -0.00021 0.00045 0.00061 -0.00033 163 3PY -0.00041 0.00000 -0.00015 -0.00006 0.00040 164 3PZ -0.00001 0.00024 -0.00025 -0.00028 -0.00022 165 4XX 0.00003 -0.00002 -0.00012 -0.00011 0.00017 166 4YY -0.00009 -0.00006 -0.00018 -0.00020 0.00013 167 4ZZ -0.00017 0.00003 -0.00017 -0.00019 0.00021 168 4XY -0.00010 0.00003 -0.00003 -0.00003 0.00004 169 4XZ -0.00004 0.00005 -0.00003 -0.00002 -0.00001 170 4YZ -0.00002 0.00002 0.00002 0.00001 0.00003 171 21 C 1S 0.00000 0.00002 0.00000 0.00000 -0.00001 172 2S 0.00000 0.00021 -0.00007 0.00000 -0.00017 173 2PX 0.00000 0.00011 0.00000 0.00000 -0.00011 174 2PY -0.00012 0.00000 0.00000 0.00001 0.00000 175 2PZ 0.00000 0.00007 0.00003 0.00000 -0.00011 176 3S -0.00001 -0.00091 0.00024 0.00000 0.00152 177 3PX 0.00000 -0.00089 -0.00009 0.00000 0.00097 178 3PY 0.00032 0.00000 0.00000 0.00010 0.00000 179 3PZ 0.00000 -0.00038 -0.00004 0.00000 0.00033 180 4XX 0.00000 0.00004 -0.00002 0.00000 -0.00013 181 4YY 0.00000 0.00007 0.00002 0.00000 -0.00004 182 4ZZ 0.00000 0.00007 -0.00004 0.00000 -0.00005 183 4XY -0.00002 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00003 0.00001 0.00000 -0.00005 185 4YZ -0.00002 0.00000 0.00000 -0.00002 0.00000 186 22 H 1S 0.00000 0.00015 0.00004 0.00000 -0.00014 187 2S 0.00000 0.00035 -0.00012 0.00000 -0.00074 188 23 H 1S 0.00000 -0.00005 -0.00002 0.00000 0.00003 189 2S 0.00000 -0.00038 -0.00008 0.00000 0.00033 11 12 13 14 15 O O O O O Eigenvalues -- -10.18365 -1.06639 -0.98004 -0.86155 -0.74916 1 1 C 1S -0.00397 -0.00262 -0.00111 -0.08436 0.02604 2 2S 0.00024 0.00686 0.00459 0.15997 -0.04914 3 2PX -0.00011 -0.00354 -0.00241 -0.04276 -0.00844 4 2PY 0.00004 -0.00101 0.00172 -0.03741 0.01703 5 2PZ 0.00002 0.00083 0.00045 0.02148 -0.01430 6 3S -0.00361 -0.00265 -0.02068 0.09221 -0.04184 7 3PX 0.00159 0.00383 0.01129 0.00036 -0.00030 8 3PY 0.00175 0.00043 0.01167 -0.00038 0.00013 9 3PZ -0.00088 -0.00049 -0.00254 -0.00021 -0.00377 10 4XX 0.00016 0.00028 0.00019 0.00023 0.00253 11 4YY 0.00015 0.00029 0.00003 0.00251 -0.00115 12 4ZZ 0.00008 0.00025 0.00028 -0.00640 0.00113 13 4XY -0.00001 0.00005 -0.00035 0.00082 -0.00037 14 4XZ 0.00009 -0.00024 -0.00009 -0.00501 0.00215 15 4YZ 0.00007 0.00002 0.00006 -0.00032 0.00066 16 2 C 1S 0.00682 -0.01040 -0.01143 -0.09039 0.00251 17 2S 0.00017 0.01832 0.01698 0.16375 -0.00359 18 2PX 0.00004 -0.01165 -0.01394 0.00880 -0.04792 19 2PY 0.00005 -0.00524 -0.00141 -0.04586 0.00351 20 2PZ -0.00020 -0.00352 -0.00450 -0.00365 -0.06004 21 3S -0.00121 0.01124 0.03617 0.14313 -0.00585 22 3PX -0.00036 0.00009 -0.00899 0.00278 -0.00690 23 3PY -0.00066 -0.00268 -0.01402 -0.02715 0.00346 24 3PZ -0.00158 -0.00153 0.00246 -0.00186 -0.01608 25 4XX 0.00003 0.00221 0.00297 -0.00195 0.00359 26 4YY 0.00003 0.00000 -0.00042 0.00068 -0.00022 27 4ZZ 0.00014 -0.00004 -0.00046 -0.00142 -0.00287 28 4XY 0.00001 0.00098 0.00111 -0.00150 0.00379 29 4XZ -0.00001 0.00136 0.00136 -0.00064 0.00500 30 4YZ -0.00003 0.00058 0.00048 0.00069 0.00471 31 3 C 1S -0.00692 -0.01040 0.01143 -0.09039 0.00364 32 2S -0.00018 0.01833 -0.01698 0.16375 -0.00577 33 2PX -0.00004 -0.01165 0.01394 0.00881 -0.04794 34 2PY 0.00005 0.00524 -0.00141 0.04586 -0.00353 35 2PZ 0.00020 -0.00352 0.00450 -0.00364 -0.06003 36 3S 0.00124 0.01121 -0.03617 0.14313 -0.00773 37 3PX 0.00036 0.00010 0.00899 0.00278 -0.00696 38 3PY -0.00066 0.00266 -0.01402 0.02715 -0.00348 39 3PZ 0.00160 -0.00153 -0.00246 -0.00186 -0.01604 40 4XX -0.00003 0.00221 -0.00297 -0.00195 0.00361 41 4YY -0.00003 0.00000 0.00042 0.00067 -0.00021 42 4ZZ -0.00015 -0.00004 0.00045 -0.00142 -0.00286 43 4XY 0.00001 -0.00098 0.00111 0.00150 -0.00380 44 4XZ 0.00001 0.00136 -0.00136 -0.00064 0.00500 45 4YZ -0.00003 -0.00058 0.00048 -0.00069 -0.00471 46 4 C 1S 0.00399 -0.00262 0.00111 -0.08436 0.02650 47 2S -0.00025 0.00686 -0.00459 0.15997 -0.05004 48 2PX 0.00011 -0.00354 0.00241 -0.04279 -0.00803 49 2PY 0.00004 0.00101 0.00172 0.03741 -0.01646 50 2PZ -0.00003 0.00083 -0.00045 0.02142 -0.01448 51 3S 0.00361 -0.00262 0.02068 0.09221 -0.04242 52 3PX -0.00160 0.00381 -0.01129 0.00036 -0.00030 53 3PY 0.00176 -0.00041 0.01167 0.00038 -0.00001 54 3PZ 0.00088 -0.00048 0.00254 -0.00023 -0.00377 55 4XX -0.00016 0.00028 -0.00019 0.00023 0.00248 56 4YY -0.00015 0.00029 -0.00003 0.00251 -0.00111 57 4ZZ -0.00009 0.00025 -0.00028 -0.00640 0.00114 58 4XY -0.00001 -0.00005 -0.00035 -0.00082 0.00034 59 4XZ -0.00009 -0.00024 0.00009 -0.00501 0.00221 60 4YZ 0.00007 -0.00002 0.00006 0.00032 -0.00064 61 5 H 1S -0.00008 0.00059 0.00011 0.03007 -0.01379 62 2S -0.00069 -0.00129 -0.00456 -0.00002 -0.00290 63 6 H 1S 0.00008 0.00059 -0.00011 0.03007 -0.01408 64 2S 0.00069 -0.00127 0.00455 -0.00002 -0.00295 65 7 C 1S 0.00002 -0.05351 -0.04534 -0.05481 -0.10273 66 2S 0.00054 0.09931 0.09362 0.10639 0.20453 67 2PX 0.00002 -0.05608 -0.06077 0.05030 -0.01270 68 2PY 0.00003 -0.00712 0.03570 -0.01711 -0.03414 69 2PZ 0.00019 0.02973 0.03134 0.01650 -0.01750 70 3S -0.00330 0.03865 -0.00993 0.06631 0.16331 71 3PX -0.00002 0.00384 0.01411 0.00660 0.00456 72 3PY 0.00091 -0.00306 0.01322 -0.00417 -0.01240 73 3PZ -0.00233 -0.00051 -0.02156 -0.00046 -0.00371 74 4XX 0.00009 0.00657 0.00877 -0.00173 -0.00514 75 4YY 0.00011 -0.00126 -0.00830 0.00120 0.00337 76 4ZZ 0.00008 -0.00235 -0.00033 -0.00118 -0.00398 77 4XY 0.00001 -0.00174 -0.00521 0.00065 -0.00159 78 4XZ -0.00002 -0.00742 -0.00783 0.00496 -0.00058 79 4YZ 0.00006 -0.00006 0.00191 -0.00054 -0.00151 80 8 H 1S -0.00006 0.01611 0.01859 0.02348 0.06552 81 2S -0.00085 0.00070 -0.00246 0.00072 0.01557 82 9 C 1S -0.00002 -0.05351 0.04534 -0.05481 -0.10229 83 2S -0.00055 0.09931 -0.09362 0.10639 0.20368 84 2PX -0.00002 -0.05608 0.06077 0.05029 -0.01323 85 2PY 0.00003 0.00712 0.03571 0.01711 0.03457 86 2PZ -0.00020 0.02973 -0.03133 0.01651 -0.01769 87 3S 0.00331 0.03867 0.00994 0.06632 0.16249 88 3PX 0.00002 0.00384 -0.01411 0.00659 0.00446 89 3PY 0.00091 0.00307 0.01322 0.00417 0.01244 90 3PZ 0.00234 -0.00050 0.02155 -0.00045 -0.00378 91 4XX -0.00009 0.00657 -0.00877 -0.00173 -0.00515 92 4YY -0.00011 -0.00126 0.00830 0.00120 0.00342 93 4ZZ -0.00008 -0.00235 0.00033 -0.00117 -0.00400 94 4XY 0.00001 0.00174 -0.00521 -0.00065 0.00162 95 4XZ 0.00002 -0.00742 0.00783 0.00496 -0.00064 96 4YZ 0.00006 0.00006 0.00191 0.00054 0.00152 97 10 H 1S 0.00007 0.01611 -0.01859 0.02348 0.06525 98 2S 0.00085 0.00070 0.00246 0.00073 0.01551 99 11 H 1S -0.00011 0.00301 -0.00471 0.03510 -0.00115 100 2S -0.00048 0.00227 -0.00494 0.00904 -0.00093 101 12 H 1S 0.00011 0.00301 0.00471 0.03510 -0.00045 102 2S 0.00048 0.00227 0.00494 0.00904 -0.00077 103 13 C 1S 0.70714 -0.00475 0.00313 -0.06623 0.07792 104 2S 0.03622 0.00738 -0.00534 0.12379 -0.14850 105 2PX 0.00000 -0.00234 0.00247 0.00460 -0.00848 106 2PY 0.00008 0.00022 0.00247 0.01845 -0.02977 107 2PZ -0.00025 -0.00398 0.00301 -0.03820 -0.00727 108 3S -0.01884 0.00489 0.00419 0.08386 -0.12326 109 3PX 0.00000 -0.00207 -0.00055 0.00101 -0.00073 110 3PY -0.00290 0.00161 -0.00069 0.00102 -0.00763 111 3PZ 0.00146 -0.00257 -0.00208 0.00004 -0.00173 112 4XX -0.00605 0.00001 -0.00047 -0.00233 0.00054 113 4YY -0.00600 -0.00022 0.00049 0.00110 -0.00220 114 4ZZ -0.00615 0.00023 -0.00025 0.00226 0.00349 115 4XY 0.00001 0.00005 -0.00012 -0.00001 0.00003 116 4XZ 0.00002 0.00052 -0.00060 -0.00058 0.00074 117 4YZ 0.00003 0.00018 -0.00029 -0.00012 0.00137 118 14 H 1S 0.00024 0.00294 -0.00336 0.02744 -0.04415 119 2S 0.00195 0.00214 -0.00279 -0.00018 -0.01125 120 15 H 1S 0.00022 0.00112 -0.00087 0.02887 -0.04843 121 2S 0.00185 0.00134 -0.00017 0.00090 -0.01232 122 16 C 1S -0.69746 -0.00475 -0.00313 -0.06623 0.07740 123 2S -0.03573 0.00738 0.00534 0.12379 -0.14750 124 2PX 0.00000 -0.00234 -0.00247 0.00459 -0.00844 125 2PY 0.00007 -0.00022 0.00247 -0.01845 0.03026 126 2PZ 0.00025 -0.00398 -0.00300 -0.03820 -0.00768 127 3S 0.01870 0.00488 -0.00420 0.08386 -0.12240 128 3PX 0.00000 -0.00207 0.00054 0.00101 -0.00073 129 3PY -0.00292 -0.00160 -0.00069 -0.00102 0.00777 130 3PZ -0.00144 -0.00256 0.00208 0.00004 -0.00179 131 4XX 0.00596 0.00001 0.00048 -0.00233 0.00054 132 4YY 0.00590 -0.00022 -0.00049 0.00110 -0.00226 133 4ZZ 0.00606 0.00023 0.00025 0.00226 0.00355 134 4XY 0.00001 -0.00005 -0.00012 0.00001 -0.00003 135 4XZ -0.00002 0.00052 0.00060 -0.00057 0.00073 136 4YZ 0.00003 -0.00018 -0.00029 0.00012 -0.00140 137 17 H 1S -0.00024 0.00294 0.00336 0.02744 -0.04384 138 2S -0.00192 0.00214 0.00279 -0.00018 -0.01121 139 18 H 1S -0.00022 0.00112 0.00087 0.02887 -0.04811 140 2S -0.00182 0.00134 0.00017 0.00090 -0.01226 141 19 O 1S 0.00000 -0.13113 0.15102 0.02361 0.00839 142 2S 0.00003 0.28238 -0.32891 -0.05228 -0.01948 143 2PX -0.00002 0.02472 -0.03453 0.03194 0.10513 144 2PY -0.00006 0.07930 -0.05290 -0.01968 -0.03561 145 2PZ -0.00003 0.00318 0.00138 -0.01392 -0.07366 146 3S -0.00070 0.29445 -0.36095 -0.06218 -0.02297 147 3PX -0.00048 0.01348 -0.03046 0.01376 0.04778 148 3PY 0.00007 0.04944 -0.03375 -0.01157 -0.01736 149 3PZ 0.00009 0.00208 0.00486 -0.00627 -0.03423 150 4XX -0.00009 0.00096 -0.00265 0.00332 0.00556 151 4YY -0.00001 0.00550 0.00188 -0.00228 -0.00554 152 4ZZ 0.00001 -0.00612 0.00628 0.00084 -0.00026 153 4XY -0.00001 0.00021 -0.00198 0.00315 0.00846 154 4XZ -0.00003 -0.00650 0.00691 0.00002 -0.00267 155 4YZ 0.00003 0.00362 -0.00171 -0.00196 -0.00665 156 20 O 1S 0.00000 -0.13113 -0.15102 0.02361 0.00863 157 2S -0.00003 0.28237 0.32891 -0.05228 -0.02002 158 2PX 0.00002 0.02471 0.03452 0.03194 0.10549 159 2PY -0.00006 -0.07930 -0.05290 0.01968 0.03578 160 2PZ 0.00003 0.00316 -0.00140 -0.01392 -0.07379 161 3S 0.00067 0.29446 0.36096 -0.06218 -0.02368 162 3PX 0.00047 0.01348 0.03046 0.01376 0.04791 163 3PY 0.00008 -0.04945 -0.03375 0.01157 0.01745 164 3PZ -0.00009 0.00207 -0.00487 -0.00627 -0.03428 165 4XX 0.00010 0.00096 0.00265 0.00332 0.00559 166 4YY 0.00001 0.00550 -0.00188 -0.00228 -0.00554 167 4ZZ -0.00001 -0.00612 -0.00628 0.00084 -0.00025 168 4XY -0.00001 -0.00021 -0.00198 -0.00315 -0.00848 169 4XZ 0.00003 -0.00650 -0.00692 0.00002 -0.00267 170 4YZ 0.00003 -0.00361 -0.00171 0.00196 0.00665 171 21 C 1S 0.00000 -0.08369 0.00000 0.03392 0.09562 172 2S 0.00000 0.16288 0.00000 -0.06887 -0.19779 173 2PX 0.00000 0.06150 0.00000 -0.00840 0.00749 174 2PY 0.00005 0.00000 0.12414 0.00000 -0.00024 175 2PZ 0.00000 -0.05342 0.00001 0.01569 -0.00043 176 3S 0.00001 0.03418 0.00000 -0.03693 -0.14539 177 3PX 0.00001 -0.00935 0.00000 0.00344 0.00241 178 3PY 0.00023 0.00000 0.00922 0.00000 -0.00003 179 3PZ 0.00000 0.01304 0.00000 -0.00169 -0.00708 180 4XX 0.00000 -0.00059 0.00000 0.00191 0.00383 181 4YY 0.00000 0.00745 0.00000 -0.00228 -0.00145 182 4ZZ 0.00000 -0.00353 0.00000 0.00115 0.00266 183 4XY 0.00004 0.00000 0.01733 0.00000 -0.00002 184 4XZ 0.00000 -0.00754 0.00000 0.00097 -0.00316 185 4YZ -0.00002 0.00000 -0.01598 0.00000 0.00002 186 22 H 1S 0.00000 0.02760 0.00000 -0.01387 -0.06258 187 2S -0.00001 -0.00278 0.00000 0.00203 -0.01564 188 23 H 1S 0.00000 0.02689 0.00000 -0.01743 -0.06370 189 2S 0.00000 0.00291 0.00000 -0.00192 -0.01653 16 17 18 19 20 O O O O O Eigenvalues -- -0.74812 -0.74033 -0.63808 -0.61420 -0.59072 1 1 C 1S -0.04950 -0.11922 0.04761 -0.00348 0.02915 2 2S 0.09609 0.23045 -0.09456 0.00570 -0.05826 3 2PX -0.04172 0.00849 -0.06543 0.00667 -0.05965 4 2PY 0.06163 -0.08011 0.05581 0.00448 0.09501 5 2PZ 0.02126 -0.01098 0.01301 0.01434 0.04013 6 3S 0.06381 0.17915 -0.09046 0.01338 -0.05254 7 3PX -0.00148 0.00135 -0.01725 -0.00271 -0.01781 8 3PY 0.01261 -0.00468 0.00449 0.00087 0.02021 9 3PZ 0.00079 -0.00322 0.00074 0.00697 0.01287 10 4XX 0.00512 -0.00491 0.00602 -0.00134 0.00441 11 4YY -0.00428 0.00589 -0.00357 -0.00033 -0.00184 12 4ZZ -0.00208 -0.01115 0.00296 0.00117 0.00303 13 4XY -0.00332 0.00325 -0.00224 0.00062 -0.00450 14 4XZ -0.00555 -0.00322 0.00113 -0.00171 -0.00259 15 4YZ 0.00174 -0.00135 0.00160 0.00119 0.00189 16 2 C 1S -0.12166 0.00484 -0.04698 -0.00479 -0.08664 17 2S 0.23512 -0.01126 0.09367 0.00932 0.17696 18 2PX 0.00324 0.06348 -0.03854 0.05561 0.01138 19 2PY -0.00209 -0.00747 -0.00496 0.00091 0.08107 20 2PZ -0.00057 -0.06290 -0.03841 0.10842 0.00891 21 3S 0.20006 -0.00210 0.09179 0.00666 0.17804 22 3PX 0.00743 0.00875 -0.00172 0.01462 0.00043 23 3PY -0.00104 -0.00772 -0.00278 0.00141 0.02968 24 3PZ -0.00419 -0.01125 -0.01063 0.03541 0.00049 25 4XX -0.00258 0.00437 -0.00439 -0.00534 -0.00476 26 4YY -0.00111 0.00069 0.00160 0.00008 0.00319 27 4ZZ -0.00115 -0.00535 -0.00329 0.00465 -0.00732 28 4XY -0.00038 -0.00606 0.00426 -0.00178 -0.00077 29 4XZ -0.00010 -0.00401 0.00288 -0.00538 -0.00098 30 4YZ 0.00009 0.00571 0.00259 -0.00382 -0.00152 31 3 C 1S 0.12164 0.00476 -0.04698 0.00479 -0.08664 32 2S -0.23508 -0.01111 0.09367 -0.00932 0.17696 33 2PX -0.00276 0.06349 -0.03852 -0.05562 0.01140 34 2PY -0.00206 0.00746 0.00496 0.00093 -0.08107 35 2PZ 0.00107 -0.06291 -0.03836 -0.10844 0.00887 36 3S -0.20000 -0.00195 0.09179 -0.00666 0.17806 37 3PX -0.00736 0.00875 -0.00172 -0.01461 0.00043 38 3PY -0.00100 0.00773 0.00278 0.00141 -0.02968 39 3PZ 0.00433 -0.01125 -0.01062 -0.03541 0.00048 40 4XX 0.00255 0.00437 -0.00439 0.00533 -0.00476 41 4YY 0.00111 0.00069 0.00160 -0.00008 0.00319 42 4ZZ 0.00117 -0.00535 -0.00328 -0.00465 -0.00733 43 4XY -0.00034 0.00606 -0.00426 -0.00178 0.00077 44 4XZ 0.00006 -0.00401 0.00287 0.00538 -0.00098 45 4YZ 0.00013 -0.00571 -0.00258 -0.00382 0.00152 46 4 C 1S 0.04918 -0.11925 0.04762 0.00350 0.02913 47 2S -0.09548 0.23052 -0.09458 -0.00574 -0.05821 48 2PX 0.04182 0.00843 -0.06539 -0.00667 -0.05965 49 2PY 0.06183 0.08007 -0.05580 0.00449 -0.09502 50 2PZ -0.02111 -0.01108 0.01307 -0.01435 0.04018 51 3S -0.06330 0.17917 -0.09048 -0.01342 -0.05252 52 3PX 0.00149 0.00136 -0.01723 0.00271 -0.01780 53 3PY 0.01261 0.00465 -0.00449 0.00088 -0.02023 54 3PZ -0.00075 -0.00326 0.00076 -0.00697 0.01287 55 4XX -0.00514 -0.00492 0.00603 0.00134 0.00442 56 4YY 0.00429 0.00588 -0.00357 0.00033 -0.00184 57 4ZZ 0.00206 -0.01115 0.00296 -0.00117 0.00302 58 4XY -0.00333 -0.00325 0.00224 0.00062 0.00450 59 4XZ 0.00553 -0.00323 0.00113 0.00172 -0.00259 60 4YZ 0.00174 0.00134 -0.00160 0.00119 -0.00188 61 5 H 1S 0.03206 0.06638 -0.04445 0.00377 -0.02433 62 2S 0.00710 0.01423 -0.01478 0.00286 -0.00789 63 6 H 1S -0.03189 0.06640 -0.04445 -0.00378 -0.02432 64 2S -0.00707 0.01423 -0.01479 -0.00286 -0.00789 65 7 C 1S -0.04689 0.02785 -0.03477 0.08657 0.05347 66 2S 0.09073 -0.05523 0.06841 -0.18164 -0.11131 67 2PX 0.05617 0.01228 0.12586 0.00636 0.02121 68 2PY 0.04672 0.00666 -0.05689 -0.09272 0.13603 69 2PZ 0.02005 -0.01513 -0.01326 0.03025 0.08695 70 3S 0.08902 -0.04939 0.07662 -0.16778 -0.11005 71 3PX 0.01060 0.00250 0.03354 -0.00736 -0.00070 72 3PY 0.00452 0.00219 -0.01447 -0.02464 0.04366 73 3PZ 0.00843 -0.00851 0.00273 0.01939 0.02781 74 4XX 0.00119 0.00288 -0.00909 0.00056 0.01108 75 4YY -0.00526 -0.00079 0.00292 0.00942 -0.00489 76 4ZZ 0.00139 -0.00090 0.00031 -0.00133 0.00159 77 4XY 0.00423 0.00039 0.00567 0.00212 -0.00092 78 4XZ 0.00587 -0.00059 0.00888 0.00036 0.00073 79 4YZ 0.00117 0.00018 -0.00251 0.00360 0.00546 80 8 H 1S 0.02929 -0.01195 0.02085 -0.09369 -0.05441 81 2S 0.00691 -0.00406 0.00709 -0.03406 -0.02320 82 9 C 1S 0.04786 0.02782 -0.03475 -0.08659 0.05347 83 2S -0.09265 -0.05517 0.06836 0.18169 -0.11130 84 2PX -0.05603 0.01232 0.12585 -0.00632 0.02120 85 2PY 0.04640 -0.00670 0.05692 -0.09267 -0.13604 86 2PZ -0.01990 -0.01512 -0.01324 -0.03028 0.08694 87 3S -0.09056 -0.04933 0.07658 0.16783 -0.11004 88 3PX -0.01063 0.00252 0.03354 0.00737 -0.00070 89 3PY 0.00441 -0.00219 0.01448 -0.02462 -0.04366 90 3PZ -0.00840 -0.00851 0.00275 -0.01939 0.02781 91 4XX -0.00114 0.00288 -0.00909 -0.00057 0.01108 92 4YY 0.00523 -0.00080 0.00292 -0.00942 -0.00489 93 4ZZ -0.00135 -0.00090 0.00031 0.00133 0.00159 94 4XY 0.00421 -0.00039 -0.00567 0.00212 0.00092 95 4XZ -0.00586 -0.00059 0.00888 -0.00035 0.00073 96 4YZ 0.00115 -0.00018 0.00251 0.00360 -0.00546 97 10 H 1S -0.02990 -0.01193 0.02083 0.09371 -0.05441 98 2S -0.00706 -0.00406 0.00709 0.03407 -0.02320 99 11 H 1S -0.07547 -0.00491 0.03175 -0.00412 0.10456 100 2S -0.01712 0.00054 0.00972 -0.00145 0.04779 101 12 H 1S 0.07548 -0.00496 0.03175 0.00412 0.10456 102 2S 0.01713 0.00053 0.00972 0.00145 0.04778 103 13 C 1S 0.05602 0.09369 0.03378 0.08053 0.03508 104 2S -0.10719 -0.17846 -0.06528 -0.16121 -0.07078 105 2PX -0.00378 0.01376 -0.01445 -0.00856 0.00947 106 2PY 0.05311 -0.03454 -0.02429 0.08086 -0.06930 107 2PZ 0.04393 -0.00937 -0.04461 -0.00918 -0.08319 108 3S -0.09225 -0.16087 -0.06863 -0.15748 -0.07088 109 3PX 0.00028 0.00661 -0.00691 -0.00254 0.00279 110 3PY 0.01495 -0.00573 -0.00546 0.02532 -0.02217 111 3PZ 0.00661 -0.00072 -0.01092 -0.00712 -0.02771 112 4XX 0.00004 0.00100 -0.00140 -0.00426 -0.00246 113 4YY 0.00682 -0.00286 -0.00148 0.00924 -0.00223 114 4ZZ -0.00627 0.00355 0.00484 -0.00032 0.00728 115 4XY 0.00027 -0.00004 -0.00026 0.00070 -0.00006 116 4XZ 0.00055 -0.00155 0.00004 0.00044 -0.00091 117 4YZ -0.00331 0.00141 0.00140 0.00197 0.00447 118 14 H 1S -0.03345 -0.05937 -0.02169 -0.07154 -0.03585 119 2S -0.00419 -0.00992 -0.00653 -0.02920 -0.01475 120 15 H 1S -0.03431 -0.05201 -0.03544 -0.07753 -0.03347 121 2S -0.00614 -0.01253 -0.01363 -0.02989 -0.01479 122 16 C 1S -0.05668 0.09373 0.03382 -0.08053 0.03505 123 2S 0.10844 -0.17852 -0.06536 0.16121 -0.07070 124 2PX 0.00386 0.01377 -0.01444 0.00858 0.00947 125 2PY 0.05285 0.03450 0.02425 0.08086 0.06932 126 2PZ -0.04386 -0.00935 -0.04462 0.00918 -0.08318 127 3S 0.09328 -0.16092 -0.06870 0.15748 -0.07080 128 3PX -0.00027 0.00661 -0.00691 0.00255 0.00278 129 3PY 0.01488 0.00572 0.00545 0.02532 0.02218 130 3PZ -0.00659 -0.00072 -0.01092 0.00712 -0.02770 131 4XX -0.00004 0.00100 -0.00140 0.00426 -0.00246 132 4YY -0.00680 -0.00285 -0.00148 -0.00924 -0.00224 133 4ZZ 0.00624 0.00355 0.00484 0.00032 0.00728 134 4XY 0.00027 0.00004 0.00026 0.00069 0.00006 135 4XZ -0.00056 -0.00155 0.00004 -0.00044 -0.00091 136 4YZ -0.00330 -0.00141 -0.00140 0.00198 -0.00446 137 17 H 1S 0.03382 -0.05939 -0.02173 0.07154 -0.03581 138 2S 0.00429 -0.00993 -0.00655 0.02920 -0.01474 139 18 H 1S 0.03472 -0.05203 -0.03547 0.07753 -0.03344 140 2S 0.00625 -0.01253 -0.01364 0.02989 -0.01478 141 19 O 1S -0.02611 -0.00587 0.05602 0.02328 -0.04057 142 2S 0.05822 0.01227 -0.12609 -0.05463 0.09358 143 2PX -0.03944 -0.04501 -0.08698 0.13086 0.01210 144 2PY 0.01860 0.01586 0.06028 -0.04040 -0.06906 145 2PZ 0.01477 0.01936 0.07633 -0.09572 0.01475 146 3S 0.07788 0.02143 -0.18275 -0.06914 0.13226 147 3PX -0.01461 -0.01847 -0.04164 0.06240 0.00121 148 3PY 0.00920 0.00924 0.02785 -0.01567 -0.03644 149 3PZ 0.00582 0.00719 0.03435 -0.04651 0.01118 150 4XX -0.00339 -0.00258 0.00079 0.00637 0.00076 151 4YY 0.00050 0.00203 0.00803 -0.00253 -0.00585 152 4ZZ -0.00099 -0.00060 0.00280 0.00022 -0.00083 153 4XY -0.00152 -0.00329 -0.00480 0.00494 -0.00305 154 4XZ -0.00005 -0.00012 0.00034 -0.00340 0.00187 155 4YZ 0.00109 0.00189 0.00549 -0.00405 0.00162 156 20 O 1S 0.02603 -0.00589 0.05602 -0.02325 -0.04057 157 2S -0.05803 0.01232 -0.12610 0.05457 0.09359 158 2PX 0.03843 -0.04504 -0.08696 -0.13089 0.01210 159 2PY 0.01826 -0.01587 -0.06028 -0.04044 0.06906 160 2PZ -0.01407 0.01937 0.07631 0.09575 0.01476 161 3S -0.07765 0.02148 -0.18276 0.06905 0.13226 162 3PX 0.01415 -0.01849 -0.04163 -0.06241 0.00120 163 3PY 0.00904 -0.00925 -0.02785 -0.01569 0.03643 164 3PZ -0.00550 0.00720 0.03433 0.04652 0.01119 165 4XX 0.00333 -0.00258 0.00080 -0.00637 0.00076 166 4YY -0.00044 0.00203 0.00803 0.00253 -0.00585 167 4ZZ 0.00099 -0.00060 0.00280 -0.00022 -0.00083 168 4XY -0.00144 0.00329 0.00480 0.00494 0.00305 169 4XZ 0.00007 -0.00011 0.00034 0.00340 0.00187 170 4YZ 0.00103 -0.00189 -0.00549 -0.00406 -0.00162 171 21 C 1S -0.00046 -0.03609 -0.12443 -0.00003 0.04237 172 2S 0.00095 0.07464 0.26398 0.00005 -0.08905 173 2PX -0.00004 -0.00740 -0.06668 -0.00001 0.02187 174 2PY -0.05222 0.00002 -0.00002 0.14401 0.00000 175 2PZ -0.00001 -0.00931 0.06315 0.00003 -0.01905 176 3S 0.00070 0.05807 0.24459 0.00005 -0.09080 177 3PX -0.00001 -0.00603 -0.02173 -0.00001 0.00322 178 3PY -0.00724 0.00000 -0.00001 0.03810 0.00000 179 3PZ 0.00003 0.00289 0.02757 0.00001 -0.00601 180 4XX -0.00002 -0.00211 0.00025 0.00000 -0.00237 181 4YY 0.00001 0.00087 -0.01041 0.00000 0.00868 182 4ZZ -0.00001 -0.00107 0.00100 0.00000 -0.00301 183 4XY -0.00434 0.00000 0.00000 0.00957 0.00000 184 4XZ 0.00001 0.00059 0.00833 0.00000 -0.00083 185 4YZ 0.00532 0.00000 0.00000 -0.00984 0.00000 186 22 H 1S 0.00030 0.01736 0.11564 0.00002 -0.04470 187 2S 0.00007 -0.00358 0.03483 0.00001 -0.02020 188 23 H 1S 0.00031 0.02632 0.11451 0.00003 -0.04237 189 2S 0.00008 0.00542 0.03844 0.00001 -0.01682 21 22 23 24 25 O O O O O Eigenvalues -- -0.58676 -0.52512 -0.50802 -0.49502 -0.47925 1 1 C 1S -0.08949 0.00196 -0.01404 0.06277 -0.00435 2 2S 0.18128 -0.00202 0.02993 -0.12768 0.00811 3 2PX 0.00305 -0.06207 0.13009 -0.09002 -0.08504 4 2PY 0.12435 -0.09474 0.03481 -0.08995 -0.14661 5 2PZ -0.00434 0.03746 -0.08966 0.03385 0.01413 6 3S 0.16312 -0.02291 0.03731 -0.13889 0.01094 7 3PX 0.00366 -0.01408 0.03970 -0.02949 -0.03052 8 3PY 0.04702 -0.02783 0.01164 -0.03811 -0.03733 9 3PZ -0.00466 0.00983 -0.03090 0.00905 0.00198 10 4XX 0.00385 -0.00111 0.00131 0.00087 -0.00255 11 4YY -0.00604 -0.00099 0.00292 0.00431 0.00008 12 4ZZ -0.00527 -0.00038 -0.00235 0.00285 -0.00242 13 4XY 0.00374 0.00160 0.00089 -0.01174 0.00052 14 4XZ -0.00599 -0.00001 0.00032 0.00364 0.00297 15 4YZ -0.00201 -0.00094 0.00007 0.00498 -0.00004 16 2 C 1S -0.01916 0.00484 0.00831 -0.06246 0.01453 17 2S 0.03996 -0.01271 -0.01133 0.13232 -0.03465 18 2PX 0.11455 -0.03070 -0.08684 -0.07762 -0.04873 19 2PY 0.00131 -0.13640 0.08291 0.04793 -0.09248 20 2PZ -0.08413 0.02429 -0.01456 -0.02386 -0.04685 21 3S 0.03850 -0.00450 -0.04498 0.14935 -0.02537 22 3PX 0.03377 -0.00670 -0.02083 -0.02906 -0.04213 23 3PY 0.00397 -0.07060 0.05420 0.03023 -0.05632 24 3PZ -0.02565 0.01184 -0.00301 -0.01238 -0.00708 25 4XX 0.00390 0.00026 0.00396 -0.00738 0.00070 26 4YY 0.00124 -0.00046 -0.00023 0.00661 -0.00290 27 4ZZ -0.00664 -0.00357 0.00040 -0.00656 0.00106 28 4XY -0.00404 0.00093 0.00447 0.00267 -0.00395 29 4XZ -0.00609 -0.00194 -0.00175 0.00367 0.00183 30 4YZ 0.00312 0.00033 0.00032 0.00072 0.00121 31 3 C 1S 0.01915 0.00484 0.00834 0.06246 0.01451 32 2S -0.03993 -0.01270 -0.01139 -0.13233 -0.03460 33 2PX -0.11456 -0.03069 -0.08684 0.07764 -0.04875 34 2PY 0.00130 0.13641 -0.08288 0.04801 0.09246 35 2PZ 0.08412 0.02427 -0.01460 0.02382 -0.04688 36 3S -0.03847 -0.00448 -0.04507 -0.14934 -0.02531 37 3PX -0.03376 -0.00669 -0.02083 0.02906 -0.04214 38 3PY 0.00397 0.07060 -0.05420 0.03028 0.05631 39 3PZ 0.02567 0.01184 -0.00303 0.01236 -0.00708 40 4XX -0.00390 0.00026 0.00396 0.00738 0.00070 41 4YY -0.00124 -0.00046 -0.00023 -0.00661 -0.00290 42 4ZZ 0.00664 -0.00357 0.00040 0.00656 0.00105 43 4XY -0.00404 -0.00093 -0.00447 0.00267 0.00395 44 4XZ 0.00609 -0.00193 -0.00175 -0.00367 0.00183 45 4YZ 0.00312 -0.00033 -0.00032 0.00072 -0.00121 46 4 C 1S 0.08949 0.00196 -0.01407 -0.06277 -0.00432 47 2S -0.18127 -0.00202 0.02998 0.12768 0.00804 48 2PX -0.00299 -0.06207 0.13013 0.08983 -0.08504 49 2PY 0.12434 0.09475 -0.03489 -0.08990 0.14665 50 2PZ 0.00444 0.03746 -0.08974 -0.03393 0.01413 51 3S -0.16312 -0.02292 0.03741 0.13888 0.01086 52 3PX -0.00365 -0.01407 0.03970 0.02943 -0.03053 53 3PY 0.04702 0.02783 -0.01165 -0.03809 0.03734 54 3PZ 0.00468 0.00983 -0.03093 -0.00907 0.00197 55 4XX -0.00384 -0.00110 0.00130 -0.00089 -0.00254 56 4YY 0.00604 -0.00099 0.00292 -0.00431 0.00008 57 4ZZ 0.00526 -0.00039 -0.00233 -0.00284 -0.00243 58 4XY 0.00374 -0.00161 -0.00089 -0.01174 -0.00052 59 4XZ 0.00600 0.00000 0.00031 -0.00365 0.00298 60 4YZ -0.00203 0.00093 -0.00006 0.00499 0.00002 61 5 H 1S 0.11133 -0.05857 0.08976 -0.13382 -0.08052 62 2S 0.04991 -0.03946 0.05843 -0.08341 -0.06256 63 6 H 1S -0.11133 -0.05859 0.08985 0.13374 -0.08056 64 2S -0.04990 -0.03947 0.05849 0.08335 -0.06259 65 7 C 1S 0.03959 0.01328 -0.00992 0.01088 0.00464 66 2S -0.08260 -0.02908 0.01941 -0.02316 -0.00779 67 2PX 0.03409 0.01881 -0.00020 0.12680 0.06442 68 2PY -0.04276 -0.10308 0.04904 -0.00850 0.15369 69 2PZ -0.00632 0.17363 0.06959 0.05133 -0.02942 70 3S -0.08512 -0.03512 0.03857 -0.02597 -0.01839 71 3PX 0.00935 0.00877 0.01249 0.03956 0.02489 72 3PY -0.01081 -0.03772 0.01846 -0.00455 0.06372 73 3PZ -0.00095 0.07043 0.03988 0.01707 -0.02579 74 4XX 0.00259 0.00271 -0.00418 -0.00292 -0.00022 75 4YY 0.00454 -0.00111 -0.00028 0.00290 -0.00313 76 4ZZ -0.00230 -0.00443 0.00336 0.00116 0.00435 77 4XY 0.00348 -0.00052 0.00023 0.01044 -0.01094 78 4XZ 0.00092 -0.00267 -0.00344 0.00741 0.00339 79 4YZ 0.00004 -0.00075 0.00217 0.00345 0.00191 80 8 H 1S -0.03624 -0.11167 -0.01211 -0.03713 0.04233 81 2S -0.01375 -0.06736 -0.00364 -0.02494 0.02687 82 9 C 1S -0.03957 0.01328 -0.00992 -0.01085 0.00464 83 2S 0.08256 -0.02908 0.01943 0.02311 -0.00779 84 2PX -0.03410 0.01882 -0.00023 -0.12674 0.06449 85 2PY -0.04280 0.10307 -0.04906 -0.00853 -0.15369 86 2PZ 0.00634 0.17364 0.06956 -0.05136 -0.02943 87 3S 0.08509 -0.03511 0.03859 0.02590 -0.01838 88 3PX -0.00934 0.00878 0.01248 -0.03954 0.02492 89 3PY -0.01083 0.03772 -0.01846 -0.00456 -0.06372 90 3PZ 0.00096 0.07044 0.03988 -0.01710 -0.02580 91 4XX -0.00259 0.00271 -0.00418 0.00293 -0.00023 92 4YY -0.00454 -0.00111 -0.00028 -0.00290 -0.00313 93 4ZZ 0.00230 -0.00443 0.00336 -0.00116 0.00435 94 4XY 0.00348 0.00052 -0.00023 0.01045 0.01094 95 4XZ -0.00092 -0.00267 -0.00344 -0.00740 0.00340 96 4YZ 0.00004 0.00075 -0.00217 0.00345 -0.00191 97 10 H 1S 0.03622 -0.11167 -0.01209 0.03712 0.04233 98 2S 0.01374 -0.06736 -0.00362 0.02494 0.02686 99 11 H 1S -0.01740 -0.07368 0.03521 -0.08218 -0.06455 100 2S -0.00660 -0.03821 0.01641 -0.03939 -0.03146 101 12 H 1S 0.01742 -0.07368 0.03525 0.08213 -0.06459 102 2S 0.00661 -0.03822 0.01643 0.03936 -0.03148 103 13 C 1S -0.06835 0.01324 0.00260 -0.04203 -0.00245 104 2S 0.13709 -0.02687 -0.00737 0.08646 0.00666 105 2PX -0.02170 -0.03866 -0.11967 0.02082 -0.04692 106 2PY -0.06908 0.04418 -0.03873 -0.03974 0.06122 107 2PZ 0.02343 -0.08759 0.04717 0.08128 0.00282 108 3S 0.14400 -0.03718 0.00036 0.09836 -0.01204 109 3PX -0.00931 -0.01875 -0.05636 0.00698 -0.01365 110 3PY -0.02635 0.01846 -0.00935 -0.01896 0.02584 111 3PZ 0.01293 -0.03107 0.00722 0.03671 0.00444 112 4XX 0.00413 -0.00370 0.00425 0.00617 -0.00091 113 4YY -0.00794 -0.00141 -0.00065 -0.00570 0.00067 114 4ZZ -0.00095 0.00243 -0.00202 -0.00421 -0.00150 115 4XY 0.00169 0.00052 0.00095 -0.00144 0.00121 116 4XZ 0.00197 -0.00066 -0.00086 0.00014 -0.00180 117 4YZ -0.00285 -0.00259 0.00187 -0.00701 -0.00220 118 14 H 1S 0.07620 -0.01964 0.07494 0.05317 0.01597 119 2S 0.02837 -0.01076 0.05558 0.02455 0.02195 120 15 H 1S 0.06164 -0.05812 -0.02903 0.07730 -0.02947 121 2S 0.02366 -0.03467 -0.01068 0.04544 -0.02397 122 16 C 1S 0.06836 0.01323 0.00262 0.04202 -0.00246 123 2S -0.13710 -0.02685 -0.00741 -0.08644 0.00669 124 2PX 0.02167 -0.03866 -0.11964 -0.02085 -0.04692 125 2PY -0.06907 -0.04416 0.03876 -0.03980 -0.06119 126 2PZ -0.02344 -0.08758 0.04713 -0.08127 0.00285 127 3S -0.14402 -0.03715 0.00029 -0.09835 -0.01199 128 3PX 0.00929 -0.01874 -0.05634 -0.00698 -0.01365 129 3PY -0.02635 -0.01845 0.00937 -0.01898 -0.02583 130 3PZ -0.01293 -0.03106 0.00722 -0.03670 0.00445 131 4XX -0.00413 -0.00370 0.00425 -0.00617 -0.00091 132 4YY 0.00793 -0.00141 -0.00064 0.00570 0.00067 133 4ZZ 0.00095 0.00243 -0.00202 0.00421 -0.00150 134 4XY 0.00170 -0.00052 -0.00095 -0.00143 -0.00121 135 4XZ -0.00197 -0.00066 -0.00086 -0.00014 -0.00180 136 4YZ -0.00285 0.00259 -0.00187 -0.00701 0.00220 137 17 H 1S -0.07620 -0.01964 0.07489 -0.05318 0.01598 138 2S -0.02837 -0.01076 0.05554 -0.02456 0.02195 139 18 H 1S -0.06165 -0.05810 -0.02906 -0.07731 -0.02944 140 2S -0.02366 -0.03466 -0.01070 -0.04545 -0.02395 141 19 O 1S 0.01490 0.00300 0.01249 -0.00296 -0.03716 142 2S -0.03485 -0.00519 -0.02789 0.00628 0.08015 143 2PX 0.10145 0.05890 0.12172 0.11683 0.00091 144 2PY -0.02885 0.06794 -0.03769 -0.03513 -0.22615 145 2PZ -0.05599 0.08246 0.08710 -0.12605 0.00621 146 3S -0.04864 -0.01157 -0.04969 0.01436 0.14580 147 3PX 0.04902 0.03400 0.06611 0.05723 -0.00278 148 3PY -0.01270 0.03778 -0.02278 -0.01530 -0.13365 149 3PZ -0.02442 0.04414 0.05314 -0.06600 0.00754 150 4XX 0.00403 -0.00167 0.00353 0.00104 0.00587 151 4YY -0.00197 0.00490 -0.00360 -0.00196 -0.01850 152 4ZZ 0.00003 -0.00343 0.00318 0.00023 0.00432 153 4XY 0.00371 0.00820 0.00549 0.00419 -0.00767 154 4XZ -0.00074 0.00514 0.00180 -0.00262 -0.00284 155 4YZ -0.00249 0.00361 0.00683 -0.00481 0.00301 156 20 O 1S -0.01492 0.00300 0.01248 0.00293 -0.03716 157 2S 0.03489 -0.00519 -0.02789 -0.00621 0.08016 158 2PX -0.10143 0.05892 0.12170 -0.11691 0.00100 159 2PY -0.02883 -0.06795 0.03767 -0.03508 0.22617 160 2PZ 0.05600 0.08243 0.08712 0.12603 0.00617 161 3S 0.04869 -0.01157 -0.04968 -0.01423 0.14582 162 3PX -0.04901 0.03402 0.06610 -0.05727 -0.00274 163 3PY -0.01268 -0.03778 0.02277 -0.01527 0.13365 164 3PZ 0.02442 0.04412 0.05315 0.06598 0.00752 165 4XX -0.00403 -0.00167 0.00353 -0.00104 0.00587 166 4YY 0.00197 0.00490 -0.00359 0.00195 -0.01850 167 4ZZ -0.00003 -0.00343 0.00318 -0.00024 0.00431 168 4XY 0.00371 -0.00820 -0.00549 0.00419 0.00766 169 4XZ 0.00075 0.00514 0.00179 0.00262 -0.00284 170 4YZ -0.00249 -0.00360 -0.00683 -0.00481 -0.00301 171 21 C 1S 0.00001 0.02010 -0.01405 0.00001 0.00623 172 2S -0.00003 -0.04486 0.02781 -0.00003 -0.01670 173 2PX 0.00002 0.16655 0.09247 -0.00002 -0.14806 174 2PY 0.10298 -0.00002 -0.00001 0.14192 -0.00005 175 2PZ 0.00001 0.02290 0.23774 -0.00003 0.15335 176 3S -0.00003 -0.04755 0.03980 -0.00003 0.00011 177 3PX 0.00001 0.06706 0.04668 -0.00001 -0.05154 178 3PY 0.02682 -0.00001 0.00000 0.05127 -0.00002 179 3PZ 0.00000 0.01672 0.08732 -0.00001 0.05358 180 4XX 0.00000 -0.00037 -0.00117 0.00000 -0.00262 181 4YY 0.00000 0.00505 -0.00730 0.00001 -0.00074 182 4ZZ 0.00000 -0.00157 0.00700 0.00000 0.00224 183 4XY 0.00560 0.00000 0.00000 0.00719 0.00000 184 4XZ 0.00000 -0.00693 0.00447 0.00000 0.01369 185 4YZ -0.00745 0.00000 0.00000 -0.00598 0.00000 186 22 H 1S -0.00001 0.00332 0.14580 -0.00004 0.06505 187 2S 0.00000 -0.00330 0.09565 -0.00002 0.05512 188 23 H 1S -0.00002 -0.09920 -0.06153 0.00000 0.04748 189 2S -0.00001 -0.05491 -0.03587 0.00001 0.04081 26 27 28 29 30 O O O O O Eigenvalues -- -0.44841 -0.43074 -0.42884 -0.40657 -0.40356 1 1 C 1S 0.00128 0.00243 -0.00222 0.01741 0.02377 2 2S -0.00367 -0.00491 0.00307 -0.04002 -0.04670 3 2PX -0.08025 0.01785 -0.11701 0.06558 -0.01872 4 2PY 0.00360 0.00228 0.00734 0.26423 -0.01882 5 2PZ 0.08250 0.01451 -0.03929 -0.05661 0.03102 6 3S 0.00913 -0.00945 0.01688 -0.03432 -0.11658 7 3PX -0.03082 0.00124 -0.05467 0.01867 0.01044 8 3PY 0.00304 0.01019 0.00521 0.07895 0.01888 9 3PZ 0.03759 0.01387 -0.02414 -0.02090 0.00600 10 4XX -0.00240 -0.00174 0.00283 0.01092 -0.00540 11 4YY -0.00086 0.00225 -0.00032 -0.00613 0.00561 12 4ZZ 0.00214 0.00107 -0.00403 0.00252 0.00230 13 4XY -0.00175 0.00041 -0.00016 0.00396 -0.00551 14 4XZ -0.00048 -0.00200 0.00365 -0.00391 0.00199 15 4YZ -0.00035 0.00166 0.00277 -0.00205 0.00445 16 2 C 1S 0.00397 -0.02022 0.00047 0.00630 -0.00452 17 2S -0.00468 0.04286 -0.00030 -0.01182 0.00175 18 2PX 0.11570 0.01510 0.01940 -0.01058 0.12500 19 2PY 0.00930 0.06135 0.01992 -0.09580 0.20900 20 2PZ -0.00373 0.08437 -0.15051 -0.07899 0.04252 21 3S -0.02862 0.05753 -0.00697 -0.02395 0.03426 22 3PX 0.04303 -0.00517 0.00229 0.00632 0.06839 23 3PY 0.01832 0.02416 0.01688 -0.03456 0.05366 24 3PZ 0.00488 0.04570 -0.05486 -0.03666 0.01471 25 4XX 0.00105 0.00007 -0.00148 0.00393 -0.00923 26 4YY 0.00039 0.00560 0.00079 -0.00632 0.01276 27 4ZZ 0.00004 -0.00747 0.00142 0.00004 -0.00343 28 4XY -0.00608 0.00039 -0.00085 0.00653 -0.00370 29 4XZ 0.00272 -0.00374 -0.00221 0.00234 0.00123 30 4YZ 0.00046 -0.00264 0.00733 -0.00314 -0.00176 31 3 C 1S 0.00397 0.02022 0.00048 0.00629 0.00453 32 2S -0.00468 -0.04285 -0.00032 -0.01181 -0.00177 33 2PX 0.11577 -0.01505 0.01930 -0.01035 -0.12500 34 2PY -0.00931 0.06135 -0.01996 0.09543 0.20919 35 2PZ -0.00367 -0.08415 -0.15060 -0.07888 -0.04267 36 3S -0.02861 -0.05753 -0.00703 -0.02390 -0.03430 37 3PX 0.04305 0.00521 0.00227 0.00643 -0.06838 38 3PY -0.01833 0.02416 -0.01691 0.03446 0.05374 39 3PZ 0.00491 -0.04561 -0.05492 -0.03664 -0.01479 40 4XX 0.00105 -0.00007 -0.00148 0.00391 0.00923 41 4YY 0.00039 -0.00560 0.00079 -0.00630 -0.01277 42 4ZZ 0.00004 0.00747 0.00142 0.00004 0.00343 43 4XY 0.00609 0.00039 0.00085 -0.00653 -0.00371 44 4XZ 0.00272 0.00375 -0.00220 0.00235 -0.00122 45 4YZ -0.00046 -0.00263 -0.00733 0.00314 -0.00175 46 4 C 1S 0.00126 -0.00241 -0.00218 0.01746 -0.02373 47 2S -0.00362 0.00488 0.00297 -0.04014 0.04661 48 2PX -0.08025 -0.01772 -0.11693 0.06555 0.01881 49 2PY -0.00359 0.00231 -0.00733 -0.26419 -0.01928 50 2PZ 0.08257 -0.01441 -0.03934 -0.05653 -0.03118 51 3S 0.00917 0.00941 0.01680 -0.03455 0.11650 52 3PX -0.03083 -0.00119 -0.05465 0.01870 -0.01043 53 3PY -0.00304 0.01020 -0.00517 -0.07897 0.01875 54 3PZ 0.03762 -0.01382 -0.02417 -0.02086 -0.00607 55 4XX -0.00240 0.00173 0.00284 0.01090 0.00541 56 4YY -0.00086 -0.00225 -0.00032 -0.00612 -0.00562 57 4ZZ 0.00213 -0.00106 -0.00403 0.00254 -0.00229 58 4XY 0.00175 0.00041 0.00016 -0.00394 -0.00552 59 4XZ -0.00048 0.00199 0.00366 -0.00392 -0.00200 60 4YZ 0.00034 0.00166 -0.00277 0.00207 0.00445 61 5 H 1S -0.05121 0.00360 -0.03800 0.12361 -0.05270 62 2S -0.03834 0.00434 -0.03007 0.11634 -0.04624 63 6 H 1S -0.05123 -0.00357 -0.03796 0.12352 0.05291 64 2S -0.03835 -0.00432 -0.03004 0.11626 0.04645 65 7 C 1S -0.00121 0.04046 0.01268 -0.00750 0.02491 66 2S 0.00273 -0.08446 -0.02999 0.01566 -0.05364 67 2PX -0.06694 -0.12602 0.13738 0.11165 -0.09756 68 2PY 0.01267 -0.04044 0.00051 -0.01655 0.00129 69 2PZ -0.07161 0.19493 -0.07357 0.04508 -0.15435 70 3S 0.00654 -0.12021 -0.03504 0.03032 -0.09559 71 3PX -0.01311 -0.05816 0.06854 0.04880 -0.04928 72 3PY 0.00605 -0.00692 -0.00417 -0.00247 0.03843 73 3PZ -0.02996 0.07426 -0.03607 0.03191 -0.05917 74 4XX -0.00017 0.01148 -0.00019 -0.00220 0.00039 75 4YY -0.00003 0.00362 -0.00038 0.00117 0.00675 76 4ZZ 0.00248 -0.00821 0.00112 -0.00121 -0.00172 77 4XY -0.00043 -0.00959 0.00434 -0.00409 -0.00416 78 4XZ -0.00576 -0.00893 0.00136 0.00294 -0.00103 79 4YZ -0.00025 0.01590 -0.00181 -0.00036 -0.00689 80 8 H 1S 0.04170 -0.15910 0.02561 -0.02224 0.06277 81 2S 0.02739 -0.11921 0.02275 -0.01113 0.05835 82 9 C 1S -0.00119 -0.04048 0.01262 -0.00746 -0.02492 83 2S 0.00270 0.08450 -0.02987 0.01559 0.05366 84 2PX -0.06701 0.12584 0.13760 0.11148 0.09774 85 2PY -0.01265 -0.04042 -0.00058 0.01653 0.00126 86 2PZ -0.07158 -0.19488 -0.07379 0.04479 0.15440 87 3S 0.00650 0.12027 -0.03486 0.03015 0.09562 88 3PX -0.01315 0.05807 0.06864 0.04870 0.04937 89 3PY -0.00604 -0.00693 0.00416 0.00241 0.03841 90 3PZ -0.02994 -0.07422 -0.03614 0.03179 0.05921 91 4XX -0.00017 -0.01149 -0.00021 -0.00220 -0.00039 92 4YY -0.00003 -0.00362 -0.00038 0.00118 -0.00675 93 4ZZ 0.00248 0.00821 0.00114 -0.00121 0.00172 94 4XY 0.00044 -0.00959 -0.00436 0.00410 -0.00415 95 4XZ -0.00577 0.00893 0.00137 0.00294 0.00104 96 4YZ 0.00024 0.01589 0.00183 0.00038 -0.00689 97 10 H 1S 0.04166 0.15910 0.02582 -0.02209 -0.06277 98 2S 0.02736 0.11921 0.02291 -0.01100 -0.05834 99 11 H 1S 0.00353 -0.05803 0.01263 -0.06766 -0.14219 100 2S -0.00051 -0.04334 0.00725 -0.05368 -0.13271 101 12 H 1S 0.00352 0.05803 0.01262 -0.06791 0.14207 102 2S -0.00051 0.04334 0.00724 -0.05391 0.13262 103 13 C 1S 0.00712 -0.02135 0.00062 -0.00802 -0.01048 104 2S -0.01544 0.04259 -0.00115 0.02003 0.01636 105 2PX 0.18689 0.00083 -0.07050 0.10652 -0.11551 106 2PY -0.01822 -0.01644 -0.00599 0.17260 0.01057 107 2PZ 0.03375 0.08138 0.15602 -0.01174 -0.02835 108 3S -0.02450 0.07054 -0.00536 0.01583 0.06978 109 3PX 0.08592 0.00511 -0.03326 0.04145 -0.06034 110 3PY 0.00031 -0.00891 -0.00168 0.07687 0.03664 111 3PZ 0.00522 0.03301 0.07123 -0.01163 -0.02269 112 4XX 0.00158 0.00402 0.00631 -0.00534 0.00074 113 4YY -0.00124 -0.00347 0.00027 0.00417 -0.00485 114 4ZZ 0.00038 -0.00190 -0.00290 -0.00094 0.00257 115 4XY -0.00195 0.00007 0.00049 -0.00098 0.00812 116 4XZ 0.00471 0.00055 -0.00237 0.00655 -0.00153 117 4YZ 0.00025 -0.00648 -0.00026 -0.00216 -0.00177 118 14 H 1S -0.07482 0.04359 0.07571 -0.08887 0.06382 119 2S -0.03496 0.02945 0.06081 -0.07167 0.05618 120 15 H 1S 0.09101 0.05067 0.01778 0.01965 -0.05748 121 2S 0.07122 0.03206 0.01353 0.02247 -0.04402 122 16 C 1S 0.00711 0.02135 0.00064 -0.00803 0.01046 123 2S -0.01542 -0.04260 -0.00118 0.02007 -0.01631 124 2PX 0.18689 -0.00067 -0.07044 0.10627 0.11576 125 2PY 0.01818 -0.01641 0.00600 -0.17266 0.01022 126 2PZ 0.03377 -0.08159 0.15593 -0.01176 0.02828 127 3S -0.02445 -0.07055 -0.00542 0.01593 -0.06973 128 3PX 0.08591 -0.00504 -0.03324 0.04131 0.06045 129 3PY -0.00032 -0.00890 0.00168 -0.07695 0.03649 130 3PZ 0.00523 -0.03311 0.07121 -0.01164 0.02264 131 4XX 0.00159 -0.00403 0.00631 -0.00533 -0.00075 132 4YY -0.00124 0.00347 0.00027 0.00416 0.00485 133 4ZZ 0.00038 0.00191 -0.00290 -0.00094 -0.00257 134 4XY 0.00195 0.00008 -0.00049 0.00097 0.00812 135 4XZ 0.00471 -0.00054 -0.00237 0.00655 0.00154 136 4YZ -0.00025 -0.00649 0.00026 0.00216 -0.00177 137 17 H 1S -0.07480 -0.04373 0.07566 -0.08875 -0.06400 138 2S -0.03496 -0.02954 0.06077 -0.07156 -0.05634 139 18 H 1S 0.09103 -0.05065 0.01774 0.01957 0.05753 140 2S 0.07123 -0.03204 0.01350 0.02242 0.04407 141 19 O 1S 0.00296 0.01459 -0.01991 -0.02284 0.01312 142 2S -0.00724 -0.03335 0.04337 0.05018 -0.03071 143 2PX 0.09013 -0.21849 -0.14762 -0.04700 0.07739 144 2PY -0.00298 0.05941 0.04963 -0.09240 0.04878 145 2PZ 0.05095 0.06844 0.11606 0.07235 0.14406 146 3S -0.00659 -0.06513 0.09226 0.09589 -0.04591 147 3PX 0.05387 -0.11714 -0.07549 -0.03170 0.05914 148 3PY 0.00299 0.02916 0.02442 -0.05877 0.02895 149 3PZ 0.02997 0.02735 0.06332 0.04465 0.09165 150 4XX -0.00321 -0.00318 -0.00900 0.00110 0.00428 151 4YY -0.00041 0.00280 0.00314 -0.00659 0.00037 152 4ZZ 0.00406 0.00460 -0.00119 -0.00013 -0.00271 153 4XY 0.00597 -0.00728 -0.00397 -0.00299 0.00440 154 4XZ -0.00172 -0.00349 0.00304 0.00072 0.00442 155 4YZ 0.00535 0.00268 0.00494 0.00371 0.00530 156 20 O 1S 0.00297 -0.01456 -0.01994 -0.02282 -0.01316 157 2S -0.00726 0.03328 0.04343 0.05013 0.03079 158 2PX 0.09004 0.21868 -0.14729 -0.04682 -0.07750 159 2PY 0.00294 0.05944 -0.04955 0.09232 0.04895 160 2PZ 0.05101 -0.06858 0.11590 0.07262 -0.14393 161 3S -0.00661 0.06499 0.09238 0.09582 0.04607 162 3PX 0.05383 0.11724 -0.07532 -0.03157 -0.05921 163 3PY -0.00301 0.02918 -0.02438 0.05872 0.02905 164 3PZ 0.03000 -0.02743 0.06324 0.04483 -0.09157 165 4XX -0.00321 0.00319 -0.00900 0.00111 -0.00428 166 4YY -0.00041 -0.00280 0.00313 -0.00659 -0.00038 167 4ZZ 0.00406 -0.00459 -0.00119 -0.00013 0.00271 168 4XY -0.00597 -0.00729 0.00396 0.00298 0.00441 169 4XZ -0.00172 0.00348 0.00305 0.00073 -0.00442 170 4YZ -0.00536 0.00269 -0.00493 -0.00372 0.00529 171 21 C 1S -0.01269 -0.00002 0.02410 0.01257 0.00001 172 2S 0.02553 0.00004 -0.05182 -0.02670 -0.00003 173 2PX 0.17670 -0.00012 0.23805 -0.00621 0.00001 174 2PY 0.00002 -0.19237 -0.00015 0.00002 -0.04827 175 2PZ 0.26170 0.00007 -0.10467 0.02246 0.00001 176 3S 0.04046 0.00005 -0.06239 -0.03097 -0.00003 177 3PX 0.06567 -0.00005 0.09683 -0.01123 0.00000 178 3PY 0.00001 -0.08661 -0.00007 0.00001 -0.01876 179 3PZ 0.10797 0.00003 -0.04627 0.01905 0.00001 180 4XX -0.00921 0.00001 -0.01602 -0.00369 -0.00001 181 4YY -0.00498 -0.00002 0.02518 0.00950 0.00001 182 4ZZ 0.01195 0.00001 -0.00794 -0.00441 0.00000 183 4XY 0.00000 -0.00406 0.00000 0.00001 -0.00911 184 4XZ -0.00087 0.00000 -0.00812 0.00329 0.00000 185 4YZ 0.00000 0.01117 0.00001 0.00001 -0.00443 186 22 H 1S 0.16591 0.00006 -0.06456 -0.01200 -0.00001 187 2S 0.10372 0.00003 -0.03666 -0.01740 -0.00002 188 23 H 1S -0.12297 0.00007 -0.15154 -0.01548 -0.00003 189 2S -0.09510 0.00005 -0.11282 -0.00908 -0.00002 31 32 33 34 35 O O O O O Eigenvalues -- -0.39713 -0.38517 -0.37263 -0.35264 -0.32932 1 1 C 1S -0.00241 0.00699 0.01066 0.00042 -0.00809 2 2S 0.00496 -0.01657 -0.02476 -0.00349 0.01230 3 2PX 0.00196 0.15593 0.16751 -0.01400 -0.03559 4 2PY -0.11014 0.01484 -0.16021 0.10325 0.00354 5 2PZ -0.05753 -0.10303 -0.04864 0.04636 0.01701 6 3S 0.00550 -0.04988 -0.03839 0.01728 0.06701 7 3PX 0.00093 0.04399 0.07500 -0.01393 -0.03849 8 3PY -0.03516 0.03515 -0.06282 0.04128 -0.00905 9 3PZ -0.02679 -0.03728 -0.01937 0.02437 0.01355 10 4XX -0.00082 -0.00150 -0.00353 0.00304 0.00119 11 4YY 0.00207 0.00778 0.00160 -0.00284 -0.00246 12 4ZZ -0.00314 -0.00311 0.00226 0.00079 -0.00077 13 4XY -0.00044 0.01084 -0.00049 0.00202 -0.00196 14 4XZ 0.00450 0.00293 0.00187 -0.00270 -0.00156 15 4YZ 0.00175 -0.00730 -0.00043 -0.00032 0.00118 16 2 C 1S 0.00497 0.02425 0.00055 0.00318 -0.01016 17 2S -0.00976 -0.05850 -0.00202 -0.00633 0.02304 18 2PX -0.10404 -0.12599 -0.14970 0.08951 0.01839 19 2PY 0.03387 0.23000 0.02145 -0.07078 -0.06914 20 2PZ -0.08643 -0.03537 0.14729 0.08014 0.02408 21 3S -0.02108 -0.07470 -0.00693 -0.01606 0.03302 22 3PX -0.04178 -0.06982 -0.06738 0.03535 -0.02495 23 3PY 0.01395 0.07686 0.00735 -0.03762 -0.03361 24 3PZ -0.01918 -0.01821 0.06311 0.06525 0.00781 25 4XX 0.00205 -0.00272 -0.00703 0.00048 -0.00156 26 4YY 0.00101 0.01072 0.00132 -0.00567 -0.00327 27 4ZZ -0.00122 -0.00406 0.00576 0.00359 0.00254 28 4XY 0.00249 0.00489 0.00298 0.00236 -0.00134 29 4XZ 0.00631 -0.00094 0.00846 -0.00485 -0.00478 30 4YZ 0.00805 0.00013 -0.00326 0.00579 -0.00041 31 3 C 1S 0.00500 -0.02424 0.00055 0.00318 0.01016 32 2S -0.00984 0.05847 -0.00204 -0.00634 -0.02304 33 2PX -0.10424 0.12582 -0.14969 0.08952 -0.01838 34 2PY -0.03416 0.22992 -0.02147 0.07079 -0.06913 35 2PZ -0.08647 0.03518 0.14725 0.08015 -0.02403 36 3S -0.02116 0.07466 -0.00691 -0.01593 -0.03301 37 3PX -0.04188 0.06975 -0.06738 0.03534 0.02495 38 3PY -0.01403 0.07683 -0.00733 0.03770 -0.03361 39 3PZ -0.01920 0.01817 0.06309 0.06525 -0.00778 40 4XX 0.00204 0.00273 -0.00703 0.00049 0.00156 41 4YY 0.00102 -0.01072 0.00132 -0.00567 0.00327 42 4ZZ -0.00122 0.00406 0.00576 0.00359 -0.00254 43 4XY -0.00249 0.00489 -0.00298 -0.00235 -0.00134 44 4XZ 0.00631 0.00095 0.00846 -0.00485 0.00478 45 4YZ -0.00805 0.00012 0.00326 -0.00579 -0.00041 46 4 C 1S -0.00238 -0.00700 0.01065 0.00040 0.00809 47 2S 0.00490 0.01661 -0.02473 -0.00343 -0.01230 48 2PX 0.00221 -0.15588 0.16749 -0.01401 0.03559 49 2PY 0.11011 0.01503 0.16018 -0.10326 0.00354 50 2PZ -0.05771 0.10303 -0.04869 0.04639 -0.01702 51 3S 0.00535 0.04992 -0.03842 0.01716 -0.06701 52 3PX 0.00105 -0.04398 0.07502 -0.01382 0.03849 53 3PY 0.03508 0.03521 0.06277 -0.04141 -0.00906 54 3PZ -0.02689 0.03725 -0.01939 0.02432 -0.01354 55 4XX -0.00082 0.00151 -0.00354 0.00304 -0.00120 56 4YY 0.00207 -0.00778 0.00160 -0.00284 0.00246 57 4ZZ -0.00314 0.00309 0.00226 0.00079 0.00077 58 4XY 0.00041 0.01084 0.00048 -0.00201 -0.00196 59 4XZ 0.00451 -0.00291 0.00186 -0.00270 0.00155 60 4YZ -0.00175 -0.00731 0.00042 0.00033 0.00118 61 5 H 1S -0.02668 0.10348 0.01327 0.02507 -0.01383 62 2S -0.02674 0.09940 0.01132 0.02715 -0.01153 63 6 H 1S -0.02651 -0.10353 0.01326 0.02506 0.01383 64 2S -0.02662 -0.09946 0.01130 0.02706 0.01154 65 7 C 1S -0.01798 0.00489 -0.00699 -0.00782 0.02927 66 2S 0.03887 -0.00430 0.01311 0.01769 -0.06291 67 2PX 0.06775 0.01928 0.11676 0.01485 0.06097 68 2PY -0.02173 0.02588 0.00931 -0.23180 0.00447 69 2PZ 0.18089 -0.00066 -0.08486 -0.02286 -0.05799 70 3S 0.06511 -0.05963 0.02303 0.04058 -0.11931 71 3PX 0.04461 0.00451 0.04773 0.00867 -0.02742 72 3PY -0.00042 0.03587 0.00524 -0.09193 0.03477 73 3PZ 0.07788 -0.00260 -0.03495 -0.01656 -0.02137 74 4XX 0.00172 -0.00819 -0.01444 -0.00647 -0.00242 75 4YY 0.00252 0.00580 0.00225 0.00965 0.00688 76 4ZZ -0.00969 0.00198 0.01073 -0.00487 -0.00171 77 4XY -0.00040 0.00435 0.00169 -0.00689 -0.00507 78 4XZ -0.00120 -0.00117 0.00695 0.00321 0.00812 79 4YZ 0.00277 0.00223 -0.00051 0.00234 -0.00045 80 8 H 1S -0.09405 0.00441 0.06538 -0.04201 0.00327 81 2S -0.08867 0.00641 0.06202 -0.04365 0.01984 82 9 C 1S -0.01798 -0.00492 -0.00698 -0.00782 -0.02927 83 2S 0.03887 0.00438 0.01308 0.01770 0.06291 84 2PX 0.06778 -0.01907 0.11674 0.01484 -0.06099 85 2PY 0.02168 0.02591 -0.00929 0.23181 0.00448 86 2PZ 0.18091 0.00089 -0.08485 -0.02284 0.05796 87 3S 0.06506 0.05976 0.02295 0.04053 0.11929 88 3PX 0.04463 -0.00440 0.04771 0.00867 0.02739 89 3PY 0.00037 0.03587 -0.00524 0.09194 0.03477 90 3PZ 0.07789 0.00271 -0.03496 -0.01659 0.02136 91 4XX 0.00170 0.00819 -0.01444 -0.00647 0.00242 92 4YY 0.00253 -0.00579 0.00226 0.00965 -0.00688 93 4ZZ -0.00969 -0.00199 0.01073 -0.00487 0.00171 94 4XY 0.00039 0.00435 -0.00169 0.00689 -0.00506 95 4XZ -0.00120 0.00117 0.00694 0.00321 -0.00812 96 4YZ -0.00278 0.00222 0.00050 -0.00234 -0.00045 97 10 H 1S -0.09404 -0.00453 0.06536 -0.04201 -0.00326 98 2S -0.08866 -0.00652 0.06201 -0.04367 -0.01983 99 11 H 1S 0.01573 -0.12543 0.01170 -0.05298 0.03711 100 2S 0.01545 -0.12990 0.01161 -0.03894 0.03154 101 12 H 1S 0.01558 0.12546 0.01167 -0.05296 -0.03711 102 2S 0.01528 0.12992 0.01158 -0.03895 -0.03155 103 13 C 1S 0.01157 -0.00822 -0.00620 0.01203 0.00529 104 2S -0.02384 0.01576 0.01284 -0.02412 -0.01353 105 2PX 0.14480 0.14403 0.09091 -0.04039 0.14407 106 2PY -0.10756 0.01380 -0.07491 -0.25461 0.00039 107 2PZ 0.16271 -0.09901 -0.12811 -0.00216 0.06056 108 3S -0.04494 0.04914 0.02184 -0.05977 -0.01207 109 3PX 0.06490 0.07133 0.04698 -0.02000 0.05687 110 3PY -0.04521 0.02744 -0.03824 -0.11615 0.00025 111 3PZ 0.08056 -0.03751 -0.06801 0.00459 0.02381 112 4XX 0.00725 -0.00386 -0.00429 0.00773 0.00091 113 4YY -0.00325 -0.00480 -0.00105 -0.00893 0.00140 114 4ZZ 0.00101 0.00672 0.00318 0.00534 -0.00151 115 4XY -0.00047 -0.00942 0.00007 -0.00022 -0.00954 116 4XZ 0.01223 0.00187 0.00725 -0.00460 0.00876 117 4YZ 0.00023 0.00242 0.00098 -0.00181 -0.00265 118 14 H 1S -0.02336 -0.10241 -0.06509 0.07632 -0.07554 119 2S -0.01822 -0.09380 -0.05461 0.08335 -0.07854 120 15 H 1S 0.14187 0.04253 0.02644 0.02713 0.10097 121 2S 0.12688 0.03030 0.02437 0.03083 0.10795 122 16 C 1S 0.01156 0.00825 -0.00620 0.01203 -0.00529 123 2S -0.02383 -0.01582 0.01284 -0.02412 0.01354 124 2PX 0.14500 -0.14391 0.09092 -0.04026 -0.14407 125 2PY 0.10750 0.01397 0.07487 0.25463 0.00041 126 2PZ 0.16257 0.09935 -0.12815 -0.00216 -0.06059 127 3S -0.04489 -0.04925 0.02186 -0.05976 0.01208 128 3PX 0.06499 -0.07127 0.04698 -0.01996 -0.05686 129 3PY 0.04515 0.02750 0.03820 0.11615 0.00025 130 3PZ 0.08052 0.03767 -0.06804 0.00458 -0.02382 131 4XX 0.00725 0.00387 -0.00429 0.00773 -0.00092 132 4YY -0.00326 0.00480 -0.00105 -0.00892 -0.00140 133 4ZZ 0.00102 -0.00672 0.00318 0.00535 0.00151 134 4XY 0.00047 -0.00943 -0.00007 0.00021 -0.00954 135 4XZ 0.01223 -0.00186 0.00725 -0.00460 -0.00876 136 4YZ -0.00024 0.00242 -0.00098 0.00181 -0.00265 137 17 H 1S -0.02347 0.10244 -0.06511 0.07629 0.07552 138 2S -0.01831 0.09385 -0.05463 0.08332 0.07853 139 18 H 1S 0.14191 -0.04237 0.02643 0.02716 -0.10099 140 2S 0.12690 -0.03014 0.02436 0.03087 -0.10797 141 19 O 1S 0.00135 -0.00590 -0.01046 -0.03054 0.03210 142 2S -0.00556 0.01530 0.02292 0.05898 -0.06456 143 2PX 0.06074 0.00321 -0.14199 -0.08110 0.13842 144 2PY -0.02419 0.02188 -0.02095 -0.16850 0.33609 145 2PZ 0.02704 -0.07862 0.12877 0.02214 0.09091 146 3S 0.00340 0.02259 0.04419 0.15118 -0.12273 147 3PX 0.03646 -0.00619 -0.08356 -0.05436 0.10065 148 3PY -0.00915 0.01531 -0.02332 -0.11176 0.23040 149 3PZ 0.01616 -0.05127 0.08147 0.01860 0.06288 150 4XX 0.00618 -0.00095 -0.00325 -0.00353 0.00352 151 4YY -0.00214 0.00137 -0.00106 -0.01296 0.01506 152 4ZZ -0.00567 -0.00041 0.00185 -0.00022 -0.00162 153 4XY 0.00160 0.00097 -0.00614 -0.00086 0.01046 154 4XZ 0.00159 -0.00170 0.00174 -0.00042 0.00008 155 4YZ 0.00007 -0.00253 0.00573 -0.00179 0.00385 156 20 O 1S 0.00133 0.00589 -0.01045 -0.03055 -0.03210 157 2S -0.00553 -0.01529 0.02291 0.05899 0.06457 158 2PX 0.06075 -0.00320 -0.14200 -0.08110 -0.13840 159 2PY 0.02418 0.02191 0.02090 0.16855 0.33611 160 2PZ 0.02691 0.07877 0.12881 0.02218 -0.09084 161 3S 0.00344 -0.02254 0.04415 0.15118 0.12273 162 3PX 0.03645 0.00620 -0.08357 -0.05437 -0.10064 163 3PY 0.00914 0.01532 0.02329 0.11179 0.23042 164 3PZ 0.01608 0.05137 0.08150 0.01862 -0.06283 165 4XX 0.00618 0.00096 -0.00325 -0.00353 -0.00352 166 4YY -0.00214 -0.00138 -0.00106 -0.01296 -0.01506 167 4ZZ -0.00568 0.00040 0.00185 -0.00021 0.00162 168 4XY -0.00160 0.00097 0.00614 0.00086 0.01046 169 4XZ 0.00158 0.00171 0.00174 -0.00042 -0.00007 170 4YZ -0.00006 -0.00254 -0.00573 0.00179 0.00385 171 21 C 1S -0.00304 0.00000 0.00465 0.03000 0.00000 172 2S 0.00646 0.00000 -0.00965 -0.07324 0.00000 173 2PX -0.12685 -0.00004 0.13295 -0.07448 0.00000 174 2PY -0.00003 0.02879 0.00003 -0.00001 -0.16545 175 2PZ -0.04894 -0.00005 -0.04112 0.08456 0.00001 176 3S 0.00752 0.00000 0.00514 -0.08569 0.00000 177 3PX -0.05474 -0.00002 0.05110 -0.04245 0.00000 178 3PY -0.00002 0.02484 0.00001 0.00000 -0.01052 179 3PZ -0.00388 -0.00001 -0.00840 0.03402 0.00001 180 4XX 0.01076 0.00000 -0.01346 -0.00510 0.00000 181 4YY -0.00433 0.00000 0.02012 0.00781 0.00000 182 4ZZ -0.00694 -0.00001 -0.00704 -0.00003 0.00000 183 4XY 0.00000 0.00223 0.00000 0.00000 -0.02076 184 4XZ 0.00281 0.00000 -0.00140 0.00589 0.00000 185 4YZ 0.00000 0.00312 0.00000 0.00000 0.00711 186 22 H 1S -0.04692 -0.00005 -0.03421 0.01721 0.00001 187 2S -0.05770 -0.00006 -0.04768 0.03497 0.00000 188 23 H 1S 0.09175 0.00004 -0.08958 -0.00672 -0.00001 189 2S 0.07540 0.00003 -0.07886 0.00535 -0.00001 36 37 38 39 40 O O O O O Eigenvalues -- -0.32198 -0.30266 -0.30192 -0.26083 -0.25982 1 1 C 1S -0.00178 0.01267 0.00174 -0.00567 -0.00699 2 2S 0.00484 -0.03776 -0.00475 0.01239 0.01738 3 2PX -0.07241 0.18043 -0.02030 0.09556 -0.04836 4 2PY 0.00181 -0.01931 0.11547 0.00679 0.01210 5 2PZ -0.00439 -0.06242 0.00589 0.27464 0.07107 6 3S -0.00649 0.02808 -0.00024 0.04691 0.04017 7 3PX -0.02899 0.04523 -0.01370 0.06505 -0.03253 8 3PY 0.02133 -0.05948 0.03864 0.01276 0.02913 9 3PZ -0.00887 -0.00279 0.00571 0.19544 0.04841 10 4XX 0.00203 -0.00007 0.00635 -0.00069 -0.00359 11 4YY -0.00069 0.00138 -0.00551 0.00106 0.00007 12 4ZZ -0.00300 0.00209 0.00189 -0.00051 0.00257 13 4XY -0.00642 0.01550 0.00411 -0.00588 -0.00468 14 4XZ 0.00350 -0.00200 -0.00373 0.00031 -0.00189 15 4YZ 0.00006 -0.00572 -0.00215 -0.01065 0.00552 16 2 C 1S 0.00878 0.00438 -0.00396 0.01318 0.01545 17 2S -0.02338 -0.00116 0.01641 -0.02093 -0.02662 18 2PX -0.00050 -0.16087 -0.03419 0.04669 0.17086 19 2PY 0.01439 -0.01760 -0.18633 0.02416 0.01957 20 2PZ -0.21016 0.16363 0.00898 -0.03350 0.08427 21 3S -0.01694 -0.07338 0.00307 -0.09880 -0.12822 22 3PX -0.01330 -0.06824 -0.01335 0.01752 0.07475 23 3PY -0.01192 0.02448 -0.06810 0.05052 0.04435 24 3PZ -0.08886 0.08505 -0.00738 -0.00056 0.06059 25 4XX 0.00437 -0.00287 0.00750 0.01064 0.00137 26 4YY -0.00032 -0.00191 -0.01922 0.00057 0.00014 27 4ZZ -0.00395 0.00537 0.00952 -0.00831 0.00001 28 4XY -0.00075 0.00434 -0.00269 -0.00317 -0.00569 29 4XZ 0.00410 0.00982 0.00142 0.00427 -0.00485 30 4YZ 0.00611 -0.00524 0.00076 -0.00163 -0.00217 31 3 C 1S -0.00878 -0.00438 -0.00396 0.01349 -0.01521 32 2S 0.02338 0.00114 0.01641 -0.02150 0.02623 33 2PX 0.00043 0.16089 -0.03399 0.04967 -0.16989 34 2PY 0.01437 -0.01780 0.18631 -0.02458 0.01916 35 2PZ 0.21020 -0.16378 0.00884 -0.03174 -0.08486 36 3S 0.01693 0.07335 0.00308 -0.10108 0.12631 37 3PX 0.01328 0.06825 -0.01326 0.01882 -0.07436 38 3PY -0.01195 0.02439 0.06809 -0.05123 0.04340 39 3PZ 0.08887 -0.08513 -0.00746 0.00065 -0.06057 40 4XX -0.00437 0.00288 0.00750 0.01066 -0.00118 41 4YY 0.00032 0.00193 -0.01922 0.00057 -0.00013 42 4ZZ 0.00395 -0.00540 0.00951 -0.00831 -0.00016 43 4XY -0.00075 0.00434 0.00269 0.00328 -0.00563 44 4XZ -0.00411 -0.00981 0.00142 0.00418 0.00493 45 4YZ 0.00611 -0.00523 -0.00077 0.00168 -0.00214 46 4 C 1S 0.00177 -0.01267 0.00173 -0.00589 0.00689 47 2S -0.00481 0.03776 -0.00472 0.01292 -0.01717 48 2PX 0.07239 -0.18030 -0.02048 0.09491 0.05007 49 2PY 0.00186 -0.01919 -0.11549 -0.00694 0.01194 50 2PZ 0.00429 0.06273 0.00598 0.27582 -0.06601 51 3S 0.00652 -0.02810 -0.00021 0.04766 -0.03930 52 3PX 0.02899 -0.04515 -0.01379 0.06473 0.03369 53 3PY 0.02135 -0.05944 -0.03865 -0.01346 0.02886 54 3PZ 0.00881 0.00300 0.00575 0.19617 -0.04480 55 4XX -0.00204 0.00008 0.00634 -0.00076 0.00357 56 4YY 0.00069 -0.00137 -0.00551 0.00107 -0.00005 57 4ZZ 0.00300 -0.00210 0.00189 -0.00049 -0.00257 58 4XY -0.00642 0.01551 -0.00409 0.00594 -0.00458 59 4XZ -0.00351 0.00202 -0.00373 0.00027 0.00189 60 4YZ 0.00006 -0.00571 0.00215 0.01056 0.00571 61 5 H 1S -0.03959 0.10471 0.04235 -0.01256 -0.04081 62 2S -0.04731 0.14148 0.04987 -0.01717 -0.05354 63 6 H 1S 0.03957 -0.10475 0.04225 -0.01325 0.04059 64 2S 0.04730 -0.14153 0.04976 -0.01813 0.05321 65 7 C 1S 0.00786 -0.01032 0.00671 -0.01768 0.00628 66 2S -0.00794 0.01943 -0.01629 0.03894 -0.01981 67 2PX 0.10012 0.07891 0.02154 0.02080 -0.08346 68 2PY 0.02267 0.03557 0.26252 0.01029 0.00963 69 2PZ 0.09396 -0.00892 0.00478 -0.01834 -0.13914 70 3S -0.07773 0.06471 -0.03598 0.08388 -0.00754 71 3PX 0.05503 0.02742 0.02038 0.03129 0.00562 72 3PY 0.05952 0.03227 0.10928 0.01601 0.00314 73 3PZ 0.02166 0.02944 0.01304 0.01594 -0.04339 74 4XX -0.00016 -0.01277 0.00756 -0.01358 -0.01489 75 4YY 0.00445 0.00269 -0.01559 0.00319 0.00252 76 4ZZ -0.00599 0.00753 0.00991 0.00947 0.01360 77 4XY 0.00135 0.00164 -0.00043 0.00202 -0.00602 78 4XZ -0.00172 0.00673 -0.00027 -0.00520 -0.00999 79 4YZ 0.00853 0.00052 -0.00463 0.00026 -0.00653 80 8 H 1S -0.07084 0.03443 0.07111 0.04552 0.11135 81 2S -0.07778 0.04259 0.08065 0.03829 0.13115 82 9 C 1S -0.00785 0.01029 0.00673 -0.01757 -0.00660 83 2S 0.00791 -0.01936 -0.01632 0.03860 0.02051 84 2PX -0.10014 -0.07881 0.02145 0.01927 0.08377 85 2PY 0.02263 0.03574 -0.26249 -0.01051 0.00941 86 2PZ -0.09398 0.00897 0.00475 -0.02094 0.13874 87 3S 0.07769 -0.06458 -0.03603 0.08368 0.00909 88 3PX -0.05504 -0.02741 0.02035 0.03137 -0.00505 89 3PY 0.05951 0.03232 -0.10924 -0.01613 0.00284 90 3PZ -0.02166 -0.02941 0.01303 0.01511 0.04367 91 4XX 0.00016 0.01276 0.00758 -0.01387 0.01463 92 4YY -0.00445 -0.00267 -0.01559 0.00324 -0.00246 93 4ZZ 0.00599 -0.00754 0.00990 0.00973 -0.01341 94 4XY 0.00135 0.00163 0.00043 -0.00191 -0.00606 95 4XZ 0.00172 -0.00673 -0.00027 -0.00538 0.00989 96 4YZ 0.00853 0.00052 0.00463 -0.00014 -0.00653 97 10 H 1S 0.07084 -0.03449 0.07109 0.04763 -0.11044 98 2S 0.07780 -0.04268 0.08063 0.04075 -0.13034 99 11 H 1S -0.00179 0.02150 -0.14919 0.00557 -0.00061 100 2S -0.01849 0.02429 -0.17488 0.00264 -0.00889 101 12 H 1S 0.00180 -0.02136 -0.14921 0.00556 0.00069 102 2S 0.01849 -0.02413 -0.17490 0.00242 0.00891 103 13 C 1S -0.00704 0.00506 0.00388 0.01183 -0.00281 104 2S 0.01727 -0.01447 -0.01364 -0.03053 0.00837 105 2PX -0.12765 -0.17142 0.00464 -0.04060 0.02495 106 2PY -0.01055 0.00819 -0.21499 0.03982 0.00097 107 2PZ -0.20007 0.14075 -0.02765 0.06755 0.04909 108 3S 0.04546 -0.02357 0.00541 -0.05180 0.00387 109 3PX -0.06311 -0.08167 0.00012 -0.01308 -0.00006 110 3PY -0.00690 0.00196 -0.10933 0.04230 -0.01985 111 3PZ -0.09375 0.08958 -0.02394 0.00945 0.07189 112 4XX -0.00635 0.00667 0.00503 0.00358 0.00027 113 4YY 0.00024 -0.00004 -0.01087 -0.00132 -0.00105 114 4ZZ 0.00367 -0.00489 0.00762 -0.00237 0.00082 115 4XY 0.00825 0.01074 0.00090 0.00128 -0.00145 116 4XZ -0.00855 -0.01153 0.00069 -0.00516 0.00615 117 4YZ 0.01199 -0.00827 -0.00437 0.00075 -0.00312 118 14 H 1S 0.02283 0.14908 0.04006 0.02827 -0.01294 119 2S 0.00055 0.14904 0.03543 0.06583 -0.07383 120 15 H 1S -0.14375 -0.05618 0.04540 -0.02094 0.04525 121 2S -0.15001 -0.06461 0.05048 -0.00022 0.04354 122 16 C 1S 0.00703 -0.00505 0.00387 0.01178 0.00302 123 2S -0.01726 0.01443 -0.01363 -0.03040 -0.00892 124 2PX 0.12768 0.17136 0.00482 -0.04018 -0.02569 125 2PY -0.01056 0.00788 0.21500 -0.03984 0.00026 126 2PZ 0.20000 -0.14057 -0.02778 0.06857 -0.04787 127 3S -0.04542 0.02349 0.00542 -0.05166 -0.00479 128 3PX 0.06311 0.08166 0.00021 -0.01312 -0.00020 129 3PY -0.00690 0.00177 0.10934 -0.04197 -0.02064 130 3PZ 0.09370 -0.08951 -0.02401 0.01084 -0.07174 131 4XX 0.00635 -0.00665 0.00502 0.00359 -0.00020 132 4YY -0.00025 0.00004 -0.01087 -0.00134 0.00103 133 4ZZ -0.00367 0.00488 0.00763 -0.00235 -0.00087 134 4XY 0.00825 0.01074 -0.00090 -0.00126 -0.00147 135 4XZ 0.00855 0.01152 0.00070 -0.00505 -0.00624 136 4YZ 0.01198 -0.00828 0.00436 -0.00068 -0.00314 137 17 H 1S -0.02283 -0.14908 0.03994 0.02810 0.01345 138 2S -0.00055 -0.14899 0.03531 0.06453 0.07502 139 18 H 1S 0.14374 0.05616 0.04544 -0.02009 -0.04562 140 2S 0.15000 0.06461 0.05052 0.00058 -0.04353 141 19 O 1S 0.01903 0.00172 0.01991 0.00493 -0.00447 142 2S -0.03412 -0.00279 -0.03701 -0.01061 0.01205 143 2PX -0.05309 0.05446 0.07788 0.09694 -0.18581 144 2PY 0.20565 0.14219 0.12496 -0.02033 0.09049 145 2PZ -0.11350 -0.09704 -0.00077 0.25497 -0.31402 146 3S -0.10108 0.01610 -0.10114 -0.02035 0.01779 147 3PX -0.04458 0.03988 0.05699 0.06921 -0.15212 148 3PY 0.13374 0.10330 0.08649 -0.01429 0.06970 149 3PZ -0.07696 -0.06387 -0.00425 0.19091 -0.23139 150 4XX -0.00179 -0.00231 0.00401 0.00649 -0.00063 151 4YY 0.01103 0.00583 0.00767 -0.00116 0.00560 152 4ZZ 0.00350 -0.00197 0.00110 -0.00210 -0.00490 153 4XY 0.00083 0.00477 -0.00125 0.00186 -0.00542 154 4XZ -0.00310 -0.00074 0.00055 0.00351 -0.00205 155 4YZ -0.00378 -0.00331 0.00314 0.00839 -0.01055 156 20 O 1S -0.01902 -0.00174 0.01991 0.00484 0.00457 157 2S 0.03411 0.00282 -0.03701 -0.01036 -0.01225 158 2PX 0.05313 -0.05455 0.07780 0.09350 0.18770 159 2PY 0.20559 0.14227 -0.12485 0.01852 0.09080 160 2PZ 0.11349 0.09714 -0.00074 0.24897 0.31886 161 3S 0.10105 -0.01607 -0.10116 -0.01996 -0.01817 162 3PX 0.04461 -0.03995 0.05694 0.06639 0.15347 163 3PY 0.13370 0.10337 -0.08641 0.01291 0.06991 164 3PZ 0.07695 0.06395 -0.00422 0.18649 0.23502 165 4XX 0.00179 0.00231 0.00401 0.00647 0.00075 166 4YY -0.01103 -0.00583 0.00766 -0.00105 -0.00561 167 4ZZ -0.00350 0.00197 0.00110 -0.00220 0.00486 168 4XY 0.00083 0.00477 0.00126 -0.00176 -0.00546 169 4XZ 0.00309 0.00074 0.00055 0.00346 0.00211 170 4YZ -0.00379 -0.00331 -0.00314 -0.00819 -0.01071 171 21 C 1S 0.00000 0.00001 -0.02233 0.00049 0.00000 172 2S 0.00000 -0.00003 0.05749 0.00170 0.00002 173 2PX 0.00000 -0.00003 0.04894 -0.06278 -0.00061 174 2PY -0.09403 -0.00004 0.00001 -0.00011 0.01144 175 2PZ -0.00002 -0.00003 -0.08971 -0.13055 -0.00123 176 3S 0.00001 -0.00005 0.07008 -0.00256 -0.00003 177 3PX 0.00001 -0.00001 0.03026 -0.00198 -0.00001 178 3PY -0.01048 0.02918 0.00002 -0.00036 0.03688 179 3PZ -0.00001 -0.00001 -0.03586 0.00037 0.00002 180 4XX 0.00000 0.00000 0.00507 0.01613 0.00016 181 4YY 0.00000 0.00001 -0.00487 0.00860 0.00008 182 4ZZ 0.00000 0.00000 -0.00251 -0.02522 -0.00024 183 4XY -0.00435 -0.00419 0.00000 -0.00012 0.01293 184 4XZ 0.00000 0.00000 -0.00293 0.00422 0.00004 185 4YZ 0.01363 0.00593 0.00000 -0.00020 0.02134 186 22 H 1S 0.00000 -0.00003 -0.02896 -0.12986 -0.00124 187 2S 0.00001 -0.00001 -0.04656 -0.18280 -0.00174 188 23 H 1S 0.00001 0.00001 0.01663 0.09052 0.00087 189 2S 0.00001 0.00002 0.00558 0.11747 0.00114 41 42 43 44 45 O V V V V Eigenvalues -- -0.23696 0.01185 0.07741 0.09618 0.10963 1 1 C 1S -0.00456 -0.00091 -0.01054 0.02080 0.04333 2 2S 0.00685 0.00506 0.03270 -0.05997 -0.06834 3 2PX -0.13932 0.17263 0.06812 0.03552 -0.08549 4 2PY 0.00950 0.00346 0.02726 -0.01845 -0.09805 5 2PZ -0.21365 0.35880 -0.00760 -0.02629 0.07656 6 3S 0.06255 -0.01640 0.12570 -0.13425 -0.71119 7 3PX -0.11314 0.25719 0.12916 0.01156 -0.22522 8 3PY 0.01880 0.00198 0.01940 -0.07906 -0.26890 9 3PZ -0.15622 0.49184 -0.03689 -0.02050 0.13379 10 4XX -0.00314 0.00062 0.00324 0.00300 0.00841 11 4YY 0.00062 0.00053 0.00155 -0.00595 -0.00177 12 4ZZ 0.00260 -0.00111 -0.00083 0.00448 -0.00145 13 4XY 0.00483 0.01002 -0.00850 -0.00055 0.01371 14 4XZ -0.00181 0.00062 0.00129 0.00082 -0.00114 15 4YZ 0.01074 0.02080 0.00373 0.00049 -0.00747 16 2 C 1S 0.01343 0.00004 -0.03285 0.00617 0.03235 17 2S -0.01974 -0.00304 0.05785 -0.00932 -0.04809 18 2PX 0.09178 0.00065 0.02356 0.03094 -0.00049 19 2PY 0.02398 -0.00078 0.09018 0.00759 -0.11041 20 2PZ 0.07803 -0.01694 -0.00402 -0.01238 0.01665 21 3S -0.12256 0.04249 0.40947 -0.08266 -0.48336 22 3PX 0.03102 0.04862 0.03929 0.03723 0.08505 23 3PY 0.06197 -0.02378 0.23526 0.06482 -0.34636 24 3PZ 0.06382 0.07919 -0.00713 0.03858 -0.00965 25 4XX -0.00602 0.01919 -0.00135 -0.00753 -0.00977 26 4YY 0.00078 -0.00049 -0.01207 0.00056 0.01434 27 4ZZ 0.00790 -0.01842 0.00861 0.00773 0.00069 28 4XY -0.00190 -0.00116 -0.00235 -0.00464 -0.00411 29 4XZ -0.00910 0.01446 0.00390 0.01136 0.00295 30 4YZ -0.00107 -0.00093 0.00299 0.00046 0.00594 31 3 C 1S 0.01342 -0.00008 -0.03285 0.00616 0.03234 32 2S -0.01969 0.00312 0.05785 -0.00933 -0.04814 33 2PX 0.09198 -0.00057 0.02354 0.03095 -0.00043 34 2PY -0.02396 -0.00066 -0.09019 -0.00760 0.11034 35 2PZ 0.07795 0.01692 -0.00403 -0.01237 0.01673 36 3S -0.12286 -0.04220 0.40953 -0.08249 -0.48281 37 3PX 0.03107 -0.04858 0.03930 0.03719 0.08491 38 3PY -0.06219 -0.02352 -0.23524 -0.06477 0.34645 39 3PZ 0.06379 -0.07920 -0.00706 0.03857 -0.00959 40 4XX -0.00602 -0.01920 -0.00135 -0.00754 -0.00974 41 4YY 0.00078 0.00051 -0.01207 0.00056 0.01432 42 4ZZ 0.00790 0.01840 0.00862 0.00774 0.00066 43 4XY 0.00190 -0.00115 0.00235 0.00465 0.00413 44 4XZ -0.00911 -0.01447 0.00389 0.01136 0.00296 45 4YZ 0.00107 -0.00093 -0.00299 -0.00046 -0.00593 46 4 C 1S -0.00448 0.00103 -0.01055 0.02080 0.04327 47 2S 0.00665 -0.00522 0.03273 -0.05999 -0.06820 48 2PX -0.13953 -0.17287 0.06809 0.03551 -0.08536 49 2PY -0.00957 0.00370 -0.02728 0.01845 0.09798 50 2PZ -0.21351 -0.35869 -0.00769 -0.02633 0.07682 51 3S 0.06278 0.01487 0.12574 -0.13434 -0.71088 52 3PX -0.11360 -0.25768 0.12907 0.01167 -0.22427 53 3PY -0.01851 0.00235 -0.01949 0.07902 0.26857 54 3PZ -0.15600 -0.49162 -0.03730 -0.02056 0.13465 55 4XX -0.00313 -0.00061 0.00324 0.00299 0.00841 56 4YY 0.00062 -0.00050 0.00155 -0.00596 -0.00177 57 4ZZ 0.00261 0.00110 -0.00083 0.00449 -0.00145 58 4XY -0.00481 0.01000 0.00850 0.00055 -0.01372 59 4XZ -0.00181 -0.00064 0.00128 0.00082 -0.00114 60 4YZ -0.01075 0.02082 -0.00373 -0.00048 0.00744 61 5 H 1S -0.01103 0.00029 -0.01475 0.00763 0.06168 62 2S -0.01589 -0.00776 -0.29438 0.10820 0.90365 63 6 H 1S -0.01107 0.00009 -0.01477 0.00764 0.06163 64 2S -0.01578 0.00901 -0.29452 0.10816 0.90291 65 7 C 1S 0.01146 -0.03245 -0.03189 -0.01192 0.00640 66 2S -0.02864 0.05980 0.06339 0.00669 -0.01754 67 2PX -0.09618 0.03797 0.03249 0.11849 0.07107 68 2PY -0.04353 0.06456 0.03563 0.02557 0.00312 69 2PZ -0.07268 0.05695 -0.10820 -0.12272 -0.07295 70 3S -0.04690 0.28406 0.38455 0.27355 0.03103 71 3PX 0.01406 -0.01476 0.08702 0.23524 0.14692 72 3PY -0.04272 0.10411 0.08293 0.08287 0.06271 73 3PZ -0.02288 0.03781 -0.27471 -0.27483 -0.11667 74 4XX -0.00811 -0.00676 0.00198 0.00911 0.00898 75 4YY -0.00048 0.00159 0.00144 -0.00286 -0.00254 76 4ZZ 0.00993 -0.00145 -0.01058 -0.01071 -0.00697 77 4XY -0.00014 0.00204 0.00354 -0.00567 -0.01415 78 4XZ -0.01225 0.00612 -0.00339 -0.01068 -0.00536 79 4YZ 0.00309 0.00196 0.01060 0.01041 0.00316 80 8 H 1S 0.03785 -0.00722 -0.04819 -0.05078 -0.01686 81 2S 0.07417 -0.13529 -0.62367 -0.51449 -0.17193 82 9 C 1S 0.01147 0.03245 -0.03188 -0.01192 0.00634 83 2S -0.02867 -0.05979 0.06337 0.00669 -0.01741 84 2PX -0.09623 -0.03805 0.03249 0.11850 0.07082 85 2PY 0.04355 0.06457 -0.03560 -0.02555 -0.00341 86 2PZ -0.07274 -0.05703 -0.10822 -0.12272 -0.07277 87 3S -0.04681 -0.28407 0.38446 0.27340 0.03114 88 3PX 0.01403 0.01448 0.08702 0.23533 0.14649 89 3PY 0.04278 0.10407 -0.08295 -0.08284 -0.06323 90 3PZ -0.02283 -0.03784 -0.27469 -0.27487 -0.11675 91 4XX -0.00810 0.00676 0.00198 0.00911 0.00896 92 4YY -0.00048 -0.00158 0.00144 -0.00286 -0.00252 93 4ZZ 0.00993 0.00145 -0.01058 -0.01071 -0.00698 94 4XY 0.00015 0.00204 -0.00354 0.00567 0.01416 95 4XZ -0.01225 -0.00611 -0.00339 -0.01068 -0.00534 96 4YZ -0.00309 0.00197 -0.01060 -0.01041 -0.00316 97 10 H 1S 0.03787 0.00726 -0.04819 -0.05079 -0.01693 98 2S 0.07422 0.13526 -0.62364 -0.51449 -0.17244 99 11 H 1S 0.00602 0.00243 -0.04166 0.00567 0.05278 100 2S 0.00296 -0.00255 -0.56755 -0.00798 0.68431 101 12 H 1S 0.00602 -0.00238 -0.04165 0.00566 0.05282 102 2S 0.00302 0.00279 -0.56754 -0.00797 0.68455 103 13 C 1S -0.01621 -0.02890 -0.05258 0.01315 -0.01944 104 2S 0.03178 0.04434 0.08360 -0.01059 0.02910 105 2PX 0.01731 0.02434 0.00326 0.16648 -0.01658 106 2PY -0.00072 -0.04563 -0.05055 0.02971 -0.02409 107 2PZ -0.07436 -0.08292 0.07092 -0.08491 0.04818 108 3S 0.08079 0.30957 0.65835 -0.27911 0.34496 109 3PX 0.00153 0.01181 0.05233 0.38953 -0.02873 110 3PY -0.00763 -0.07546 -0.15917 0.09953 -0.18901 111 3PZ -0.06184 -0.08845 0.18778 -0.14564 0.12923 112 4XX -0.00355 -0.00626 -0.00917 0.00513 -0.00742 113 4YY 0.00212 -0.00023 0.00320 0.00133 0.00408 114 4ZZ -0.00116 -0.00018 -0.00390 -0.00452 0.00258 115 4XY -0.00052 -0.00129 0.00309 0.00763 0.00436 116 4XZ 0.00059 0.00530 -0.00730 -0.01156 -0.00595 117 4YZ 0.00061 0.00403 0.00841 -0.00087 -0.00574 118 14 H 1S -0.02077 -0.03971 -0.00419 0.06016 0.00649 119 2S -0.02307 -0.14466 -0.35241 0.72363 -0.20969 120 15 H 1S -0.00871 0.00631 -0.04744 -0.03949 -0.02628 121 2S -0.02880 -0.09217 -0.58376 -0.25328 -0.25404 122 16 C 1S -0.01621 0.02890 -0.05257 0.01314 -0.01949 123 2S 0.03179 -0.04432 0.08358 -0.01059 0.02915 124 2PX 0.01738 -0.02431 0.00330 0.16641 -0.01659 125 2PY 0.00072 -0.04563 0.05053 -0.02978 0.02415 126 2PZ -0.07443 0.08303 0.07092 -0.08491 0.04810 127 3S 0.08072 -0.30954 0.65831 -0.27911 0.34572 128 3PX 0.00158 -0.01187 0.05239 0.38940 -0.02885 129 3PY 0.00767 -0.07539 0.15918 -0.09970 0.18909 130 3PZ -0.06183 0.08875 0.18777 -0.14580 0.12910 131 4XX -0.00356 0.00625 -0.00917 0.00513 -0.00743 132 4YY 0.00212 0.00023 0.00320 0.00133 0.00408 133 4ZZ -0.00116 0.00019 -0.00389 -0.00451 0.00258 134 4XY 0.00053 -0.00129 -0.00308 -0.00763 -0.00436 135 4XZ 0.00060 -0.00530 -0.00730 -0.01156 -0.00595 136 4YZ -0.00061 0.00403 -0.00841 0.00088 0.00574 137 17 H 1S -0.02085 0.03969 -0.00418 0.06016 0.00646 138 2S -0.02318 0.14448 -0.35246 0.72366 -0.21016 139 18 H 1S -0.00868 -0.00629 -0.04743 -0.03949 -0.02629 140 2S -0.02877 0.09201 -0.58370 -0.25320 -0.25410 141 19 O 1S -0.00190 -0.01821 -0.01412 -0.01873 -0.01737 142 2S -0.00329 0.02709 0.03203 0.02255 0.04168 143 2PX 0.16962 0.04913 0.03052 0.10162 0.09431 144 2PY -0.02485 0.01388 0.02450 0.04809 0.03493 145 2PZ 0.24195 0.01905 0.00726 -0.01662 -0.04149 146 3S 0.04893 0.19237 0.14485 0.23338 0.15675 147 3PX 0.13565 0.05989 0.05113 0.13253 0.13357 148 3PY -0.01026 0.03121 0.08585 0.07973 0.06276 149 3PZ 0.17986 0.01603 0.00283 0.01391 -0.06619 150 4XX 0.00222 -0.00928 0.00220 -0.00951 -0.00277 151 4YY -0.00443 -0.00382 0.00206 -0.00351 0.00410 152 4ZZ -0.00431 -0.00492 -0.00335 -0.00905 -0.00300 153 4XY 0.00566 0.00278 -0.00100 -0.00164 -0.00119 154 4XZ 0.00231 0.00094 -0.00920 0.00286 -0.00538 155 4YZ 0.00675 0.00028 0.00011 -0.00437 0.00210 156 20 O 1S -0.00190 0.01822 -0.01412 -0.01872 -0.01751 157 2S -0.00330 -0.02708 0.03202 0.02254 0.04190 158 2PX 0.16952 -0.04913 0.03052 0.10161 0.09432 159 2PY 0.02478 0.01390 -0.02449 -0.04809 -0.03509 160 2PZ 0.24185 -0.01897 0.00726 -0.01663 -0.04133 161 3S 0.04897 -0.19252 0.14483 0.23326 0.15819 162 3PX 0.13559 -0.05995 0.05113 0.13250 0.13348 163 3PY 0.01020 0.03124 -0.08584 -0.07972 -0.06313 164 3PZ 0.17978 -0.01593 0.00281 0.01390 -0.06595 165 4XX 0.00222 0.00928 0.00221 -0.00951 -0.00283 166 4YY -0.00443 0.00383 0.00206 -0.00351 0.00408 167 4ZZ -0.00432 0.00493 -0.00335 -0.00905 -0.00304 168 4XY -0.00566 0.00278 0.00101 0.00164 0.00118 169 4XZ 0.00231 -0.00094 -0.00921 0.00286 -0.00536 170 4YZ -0.00675 0.00027 -0.00011 0.00437 -0.00211 171 21 C 1S 0.00196 -0.00001 -0.03315 0.05204 -0.04333 172 2S -0.00689 0.00002 0.07235 -0.07011 0.09125 173 2PX -0.09054 0.00000 -0.06154 0.02212 -0.04699 174 2PY 0.00001 0.06691 0.00001 0.00003 -0.00035 175 2PZ -0.07809 0.00003 0.10616 -0.18337 0.08942 176 3S -0.00028 0.00004 0.40400 -0.78348 0.57905 177 3PX -0.00995 -0.00002 -0.19673 0.02712 -0.16459 178 3PY 0.00000 0.11393 -0.00001 0.00007 -0.00083 179 3PZ 0.04038 0.00008 0.26599 -0.39524 0.22914 180 4XX 0.02022 0.00000 -0.00943 0.00674 -0.00062 181 4YY 0.00288 0.00000 -0.00065 -0.00353 -0.00640 182 4ZZ -0.02417 0.00000 -0.00115 0.00702 -0.00020 183 4XY 0.00000 -0.00495 0.00000 0.00000 0.00002 184 4XZ 0.00363 0.00000 -0.00759 0.00266 -0.00687 185 4YZ 0.00000 -0.00017 0.00000 0.00000 -0.00001 186 22 H 1S -0.11338 -0.00001 -0.01419 0.04073 -0.01433 187 2S -0.19081 -0.00009 -0.42066 0.82883 -0.50002 188 23 H 1S 0.10832 0.00000 -0.03039 0.04439 -0.00936 189 2S 0.14884 -0.00003 -0.33858 0.27524 -0.36781 46 47 48 49 50 V V V V V Eigenvalues -- 0.12298 0.13057 0.13837 0.14129 0.15496 1 1 C 1S -0.02910 -0.00992 -0.00217 -0.02134 0.02801 2 2S 0.06065 -0.02242 -0.02715 0.03409 -0.01389 3 2PX -0.05471 0.05373 0.10922 0.08823 -0.05530 4 2PY 0.04741 0.02148 0.01063 0.05583 -0.07450 5 2PZ -0.08303 -0.01228 0.02364 -0.00363 0.03842 6 3S 0.31773 0.30642 0.16330 0.54427 -0.64964 7 3PX 0.03921 0.07411 0.12850 0.31955 -0.07904 8 3PY 0.10983 0.11044 0.05531 -0.07368 -0.30391 9 3PZ -0.18480 0.02218 -0.05049 -0.08488 0.05281 10 4XX -0.00441 0.00004 -0.00150 -0.00054 0.00901 11 4YY 0.00093 -0.00304 -0.00357 0.00714 0.00161 12 4ZZ 0.00162 -0.00510 -0.00071 -0.00249 -0.00334 13 4XY -0.00359 -0.00419 -0.00804 0.00155 0.00153 14 4XZ -0.00240 0.01153 0.00554 0.00055 -0.00411 15 4YZ -0.00379 0.00333 0.00078 0.00096 -0.00056 16 2 C 1S -0.00117 0.03943 0.02733 -0.03302 -0.06514 17 2S -0.01812 -0.03873 -0.02440 0.03289 0.06892 18 2PX 0.00850 0.03632 0.08608 0.00011 -0.03360 19 2PY 0.05396 0.02694 0.01776 0.23611 0.02240 20 2PZ 0.02695 -0.04676 0.00698 -0.01091 0.01318 21 3S 0.22568 -0.66953 -0.48424 0.76482 1.07301 22 3PX -0.13094 0.16788 0.22324 -0.00305 -0.03450 23 3PY 0.05236 0.13808 0.09659 0.73522 0.06738 24 3PZ 0.03620 -0.01783 -0.08859 -0.01374 0.03660 25 4XX 0.00784 -0.00356 -0.00196 -0.00242 -0.00867 26 4YY -0.00612 0.00047 0.00121 -0.00469 0.00080 27 4ZZ -0.00194 0.01074 0.00638 0.00086 -0.00552 28 4XY -0.00739 0.00789 0.00900 -0.00206 -0.00219 29 4XZ -0.00429 -0.00291 0.00583 0.00192 -0.00297 30 4YZ -0.00176 0.00040 0.00293 0.00098 0.00365 31 3 C 1S 0.00137 0.03939 0.02728 0.03310 -0.06515 32 2S 0.01788 -0.03881 -0.02437 -0.03296 0.06890 33 2PX -0.00833 0.03627 0.08607 0.00010 -0.03360 34 2PY 0.05408 -0.02738 -0.01818 0.23602 -0.02246 35 2PZ -0.02696 -0.04672 0.00699 0.01081 0.01321 36 3S -0.22892 -0.66761 -0.48289 -0.76635 1.07349 37 3PX 0.13162 0.16748 0.22305 0.00369 -0.03444 38 3PY 0.05258 -0.13867 -0.09785 0.73483 -0.06740 39 3PZ -0.03627 -0.01789 -0.08865 0.01333 0.03677 40 4XX -0.00785 -0.00356 -0.00197 0.00241 -0.00866 41 4YY 0.00615 0.00045 0.00120 0.00469 0.00080 42 4ZZ 0.00197 0.01075 0.00639 -0.00083 -0.00554 43 4XY -0.00740 -0.00787 -0.00899 -0.00208 0.00219 44 4XZ 0.00430 -0.00293 0.00581 -0.00191 -0.00295 45 4YZ -0.00177 -0.00041 -0.00294 0.00098 -0.00365 46 4 C 1S 0.02912 -0.01007 -0.00224 0.02133 0.02799 47 2S -0.06083 -0.02210 -0.02698 -0.03415 -0.01384 48 2PX 0.05488 0.05376 0.10921 -0.08796 -0.05506 49 2PY 0.04741 -0.02172 -0.01076 0.05585 0.07449 50 2PZ 0.08322 -0.01268 0.02337 0.00374 0.03866 51 3S -0.31748 0.30778 0.16453 -0.54386 -0.64955 52 3PX -0.03912 0.07557 0.12871 -0.31911 -0.07793 53 3PY 0.10981 -0.11156 -0.05525 -0.07380 0.30360 54 3PZ 0.18511 0.02062 -0.05125 0.08521 0.05349 55 4XX 0.00441 0.00002 -0.00151 0.00055 0.00901 56 4YY -0.00096 -0.00305 -0.00354 -0.00715 0.00161 57 4ZZ -0.00162 -0.00510 -0.00071 0.00248 -0.00335 58 4XY -0.00359 0.00420 0.00805 0.00157 -0.00155 59 4XZ 0.00243 0.01153 0.00553 -0.00053 -0.00410 60 4YZ -0.00379 -0.00330 -0.00077 0.00096 0.00053 61 5 H 1S -0.01658 -0.03813 -0.03370 0.00017 0.03418 62 2S -0.34570 -0.31144 -0.31285 -0.52884 0.62406 63 6 H 1S 0.01644 -0.03823 -0.03375 -0.00023 0.03416 64 2S 0.34582 -0.31450 -0.31390 0.52808 0.62331 65 7 C 1S -0.00603 -0.00169 0.03447 -0.00712 0.01701 66 2S 0.03552 -0.03091 -0.06325 -0.00779 -0.03019 67 2PX -0.18532 0.13488 0.19437 0.02906 -0.02376 68 2PY 0.15340 0.01758 -0.06642 0.06397 0.00177 69 2PZ 0.06728 -0.13435 0.13091 -0.07890 -0.09636 70 3S -0.13161 0.31445 -0.47775 0.31568 -0.17878 71 3PX -0.31679 0.41191 0.42806 0.07087 -0.17027 72 3PY 0.31436 0.08428 -0.18348 -0.06143 -0.06782 73 3PZ -0.02842 -0.22951 0.36813 -0.24395 -0.21369 74 4XX -0.00644 0.00592 0.00781 -0.00571 0.00484 75 4YY 0.01315 -0.00693 -0.00304 0.00491 -0.00635 76 4ZZ -0.00621 -0.00329 -0.00087 -0.00245 0.00534 77 4XY -0.00769 -0.00965 -0.01327 0.00376 0.00217 78 4XZ 0.00338 -0.01119 -0.01573 -0.00270 0.00396 79 4YZ 0.00299 0.00315 -0.00806 -0.00018 0.00682 80 8 H 1S -0.03645 -0.03561 0.01909 -0.00099 0.00060 81 2S -0.21067 -0.45849 0.78342 -0.36813 -0.16647 82 9 C 1S 0.00606 -0.00168 0.03447 0.00716 0.01698 83 2S -0.03565 -0.03088 -0.06327 0.00767 -0.03016 84 2PX 0.18592 0.13458 0.19416 -0.02859 -0.02357 85 2PY 0.15344 -0.01786 0.06620 0.06402 -0.00172 86 2PZ -0.06738 -0.13434 0.13087 0.07882 -0.09640 87 3S 0.13182 0.31392 -0.47770 -0.31578 -0.17830 88 3PX 0.31846 0.41151 0.42773 -0.06967 -0.16986 89 3PY 0.31428 -0.08476 0.18331 -0.06133 0.06804 90 3PZ 0.02839 -0.23005 0.36785 0.24398 -0.21391 91 4XX 0.00647 0.00590 0.00781 0.00572 0.00482 92 4YY -0.01316 -0.00690 -0.00302 -0.00492 -0.00636 93 4ZZ 0.00619 -0.00331 -0.00088 0.00244 0.00534 94 4XY -0.00763 0.00966 0.01327 0.00379 -0.00218 95 4XZ -0.00343 -0.01119 -0.01574 0.00267 0.00396 96 4YZ 0.00299 -0.00316 0.00806 -0.00018 -0.00682 97 10 H 1S 0.03637 -0.03568 0.01904 0.00095 0.00064 98 2S 0.21055 -0.45923 0.78281 0.36827 -0.16662 99 11 H 1S 0.03020 0.00597 0.00827 0.03267 -0.00091 100 2S 0.22400 0.10609 0.07824 1.17522 -0.47901 101 12 H 1S -0.03009 0.00606 0.00836 -0.03266 -0.00092 102 2S -0.22227 0.10782 0.08027 -1.17510 -0.47879 103 13 C 1S -0.00990 0.00243 -0.04073 0.03373 0.00696 104 2S 0.00424 -0.00280 0.03450 -0.01094 -0.00165 105 2PX -0.03819 -0.17960 0.05748 0.00307 -0.05297 106 2PY 0.01035 0.02007 -0.06466 0.08155 -0.01170 107 2PZ 0.01277 -0.14066 0.05502 -0.06912 0.07303 108 3S 0.18460 -0.12916 0.75298 -0.75796 -0.11632 109 3PX -0.18738 -0.47433 0.13002 0.00873 -0.22054 110 3PY -0.00796 0.04728 -0.22206 -0.08123 0.06549 111 3PZ 0.00192 -0.40807 0.04394 -0.18303 0.26718 112 4XX -0.00122 0.00699 -0.00225 0.00423 -0.00385 113 4YY -0.00315 0.00290 -0.00127 -0.00260 -0.00285 114 4ZZ 0.00157 -0.00848 -0.00615 0.00834 0.00810 115 4XY 0.00111 -0.00951 -0.00305 -0.00023 -0.00498 116 4XZ -0.00260 0.00323 -0.00361 0.00135 0.00570 117 4YZ -0.00186 -0.00660 0.00014 -0.00046 0.00729 118 14 H 1S 0.00433 -0.01666 0.00283 0.00769 -0.04443 119 2S -0.18819 -0.28794 -0.21967 0.37542 -0.39118 120 15 H 1S -0.00966 0.04833 -0.02430 0.01336 0.02088 121 2S 0.05901 0.89504 -0.59866 0.40729 0.11736 122 16 C 1S 0.00983 0.00249 -0.04068 -0.03379 0.00692 123 2S -0.00417 -0.00284 0.03448 0.01099 -0.00159 124 2PX 0.03793 -0.17967 0.05744 -0.00327 -0.05296 125 2PY 0.01042 -0.02019 0.06451 0.08164 0.01177 126 2PZ -0.01291 -0.14066 0.05498 0.06899 0.07298 127 3S -0.18342 -0.13004 0.75191 0.75905 -0.11577 128 3PX 0.18675 -0.47480 0.12983 -0.00946 -0.22047 129 3PY -0.00753 -0.04718 0.22220 -0.08089 -0.06534 130 3PZ -0.00252 -0.40813 0.04381 0.18248 0.26710 131 4XX 0.00122 0.00700 -0.00224 -0.00422 -0.00385 132 4YY 0.00316 0.00289 -0.00128 0.00260 -0.00285 133 4ZZ -0.00159 -0.00846 -0.00613 -0.00836 0.00810 134 4XY 0.00112 0.00951 0.00304 -0.00020 0.00498 135 4XZ 0.00259 0.00321 -0.00362 -0.00135 0.00571 136 4YZ -0.00183 0.00660 -0.00014 -0.00045 -0.00729 137 17 H 1S -0.00432 -0.01660 0.00287 -0.00772 -0.04448 138 2S 0.18733 -0.28759 -0.21938 -0.37647 -0.39140 139 18 H 1S 0.00965 0.04832 -0.02431 -0.01330 0.02090 140 2S -0.05857 0.89575 -0.59804 -0.40667 0.11725 141 19 O 1S -0.07441 -0.02146 -0.02632 0.02021 -0.00863 142 2S 0.11024 0.03768 0.03972 -0.03436 0.01010 143 2PX -0.03455 0.10062 0.08683 0.01869 0.00178 144 2PY 0.09528 0.00672 0.01993 -0.01270 0.00492 145 2PZ 0.09023 -0.09531 -0.10707 -0.04839 0.02210 146 3S 0.84334 0.22406 0.29340 -0.23742 0.09180 147 3PX -0.07557 0.16067 0.12176 0.02493 -0.05818 148 3PY 0.21389 0.03650 0.02651 -0.06661 0.01541 149 3PZ 0.13933 -0.14270 -0.19465 -0.07905 0.01585 150 4XX -0.03482 -0.00536 -0.01010 0.00275 -0.00877 151 4YY -0.01254 -0.00226 -0.00523 0.00309 -0.00495 152 4ZZ -0.02685 -0.00646 -0.01270 0.00718 -0.00030 153 4XY 0.00390 0.00164 0.00653 0.00258 0.00412 154 4XZ 0.01076 0.00079 0.00567 0.00062 0.00521 155 4YZ 0.00185 0.00184 0.00458 -0.00373 0.00116 156 20 O 1S 0.07431 -0.02155 -0.02638 -0.02028 -0.00857 157 2S -0.11008 0.03782 0.03979 0.03446 0.01003 158 2PX 0.03497 0.10055 0.08676 -0.01843 0.00190 159 2PY 0.09520 -0.00684 -0.02000 -0.01272 -0.00483 160 2PZ -0.09059 -0.09524 -0.10702 0.04810 0.02200 161 3S -0.84230 0.22491 0.29400 0.23819 0.09099 162 3PX 0.07629 0.16046 0.12162 -0.02454 -0.05805 163 3PY 0.21369 -0.03672 -0.02666 -0.06669 -0.01519 164 3PZ -0.13991 -0.14258 -0.19458 0.07854 0.01569 165 4XX 0.03480 -0.00541 -0.01013 -0.00278 -0.00875 166 4YY 0.01254 -0.00226 -0.00524 -0.00311 -0.00493 167 4ZZ 0.02681 -0.00648 -0.01272 -0.00721 -0.00027 168 4XY 0.00390 -0.00165 -0.00654 0.00257 -0.00412 169 4XZ -0.01077 0.00081 0.00568 -0.00061 0.00520 170 4YZ 0.00184 -0.00184 -0.00458 -0.00374 -0.00116 171 21 C 1S -0.00006 -0.01330 0.02563 0.00002 0.07155 172 2S 0.00010 0.01588 -0.03796 -0.00004 -0.11116 173 2PX 0.00002 0.06036 0.13765 0.00022 0.27116 174 2PY 0.40467 -0.00028 -0.00018 -0.08551 0.00018 175 2PZ 0.00018 0.04258 0.06336 0.00007 0.09106 176 3S 0.00078 0.17263 -0.39394 -0.00039 -1.13278 177 3PX 0.00014 0.27791 0.38186 0.00068 0.68565 178 3PY 0.95146 -0.00061 -0.00041 -0.29059 0.00043 179 3PZ 0.00043 0.14674 0.10631 0.00020 0.21995 180 4XX 0.00001 0.00859 0.01279 0.00002 0.00682 181 4YY -0.00002 -0.01347 -0.01010 -0.00002 0.00266 182 4ZZ 0.00000 0.00119 0.00603 0.00001 0.00507 183 4XY -0.02421 0.00002 0.00001 0.00274 -0.00001 184 4XZ -0.00001 0.00302 -0.00147 0.00001 0.00231 185 4YZ 0.01709 -0.00001 -0.00001 -0.00481 0.00001 186 22 H 1S -0.00001 0.00233 0.02819 0.00003 0.02133 187 2S -0.00076 -0.30268 -0.00347 -0.00025 0.10090 188 23 H 1S 0.00004 0.04445 0.05214 0.00009 0.05711 189 2S -0.00007 0.30724 0.74129 0.00115 1.51358 51 52 53 54 55 V V V V V Eigenvalues -- 0.17105 0.17111 0.17182 0.19826 0.20077 1 1 C 1S -0.06964 0.02109 0.04516 -0.00008 0.04621 2 2S 0.11519 -0.05285 -0.07631 0.01294 -0.10688 3 2PX 0.05678 0.05880 -0.01903 0.00555 -0.07309 4 2PY 0.07144 -0.03376 -0.03206 0.01757 -0.02436 5 2PZ 0.02769 0.00449 0.08345 -0.03992 0.01294 6 3S 0.81975 -0.32582 -0.56050 -0.00197 -0.30103 7 3PX 0.41355 0.13429 -0.30975 0.03060 -0.50530 8 3PY 0.32607 -0.18996 -0.24569 0.02677 -0.43100 9 3PZ -0.13150 -0.08356 0.23222 -0.15876 0.20483 10 4XX -0.00508 0.00620 -0.00085 -0.00197 -0.00250 11 4YY -0.00902 -0.00723 0.00856 -0.00010 0.01167 12 4ZZ -0.00149 -0.00199 0.00088 0.00481 -0.00209 13 4XY 0.00537 -0.00482 -0.00191 0.00519 -0.00637 14 4XZ 0.00156 -0.00034 -0.00295 -0.00680 -0.00070 15 4YZ -0.00046 0.00639 0.00358 0.01228 0.00239 16 2 C 1S 0.01299 -0.06524 -0.00579 -0.01776 -0.05522 17 2S -0.03608 0.07267 0.04612 0.00524 0.10645 18 2PX -0.11341 0.03049 0.03255 0.11247 -0.00122 19 2PY -0.00394 0.01755 -0.01328 -0.01873 0.11430 20 2PZ 0.01319 0.08821 -0.05159 0.22829 0.00161 21 3S -0.07575 1.09839 -0.15389 0.36421 0.62399 22 3PX -0.25193 0.13956 0.11193 0.30805 0.07911 23 3PY -0.18184 0.15505 0.18477 -0.19223 0.72475 24 3PZ -0.10795 0.28008 -0.38260 0.84364 -0.00887 25 4XX 0.01066 -0.00803 -0.00026 0.00366 -0.00214 26 4YY -0.00263 0.00295 0.00408 -0.00049 0.00049 27 4ZZ -0.00688 -0.00534 -0.00282 -0.00874 -0.00618 28 4XY -0.00891 0.00628 -0.00087 0.00357 0.00432 29 4XZ -0.00920 0.00044 0.00237 0.00514 -0.00321 30 4YZ -0.00269 0.00427 -0.01548 0.00920 -0.00120 31 3 C 1S -0.00471 -0.06633 0.00593 -0.01772 0.05523 32 2S 0.02670 0.07648 -0.04630 0.00515 -0.10647 33 2PX 0.10881 0.04440 -0.03269 0.11239 0.00097 34 2PY -0.00175 -0.01787 -0.01316 0.01875 0.11435 35 2PZ -0.02411 0.08597 0.05143 0.22831 -0.00168 36 3S -0.06251 1.09953 0.15164 0.36394 -0.62422 37 3PX 0.23272 0.16972 -0.11258 0.30782 -0.08002 38 3PY -0.16106 -0.17580 0.18561 0.19266 0.72488 39 3PZ 0.07196 0.29210 0.38221 0.84380 0.00862 40 4XX -0.00957 -0.00931 0.00028 0.00366 0.00214 41 4YY 0.00224 0.00325 -0.00408 -0.00049 -0.00050 42 4ZZ 0.00750 -0.00443 0.00283 -0.00874 0.00619 43 4XY -0.00805 -0.00735 -0.00086 -0.00357 0.00432 44 4XZ 0.00907 0.00159 -0.00239 0.00514 0.00320 45 4YZ -0.00213 -0.00460 -0.01548 -0.00919 -0.00121 46 4 C 1S 0.06647 0.02956 -0.04523 -0.00009 -0.04625 47 2S -0.10768 -0.06669 0.07650 0.01298 0.10692 48 2PX -0.06354 0.05130 0.01886 0.00554 0.07293 49 2PY 0.06670 0.04236 -0.03221 -0.01773 -0.02449 50 2PZ -0.02781 0.00083 -0.08362 -0.03991 -0.01312 51 3S -0.77270 -0.42529 0.56180 -0.00245 0.30189 52 3PX -0.42680 0.08256 0.30946 0.03104 0.50493 53 3PY 0.29982 0.22843 -0.24657 -0.02782 -0.43140 54 3PZ 0.14134 -0.06675 -0.23246 -0.15905 -0.20486 55 4XX 0.00426 0.00679 0.00084 -0.00198 0.00250 56 4YY 0.00986 -0.00606 -0.00853 -0.00011 -0.01168 57 4ZZ 0.00172 -0.00179 -0.00088 0.00481 0.00208 58 4XY 0.00473 0.00544 -0.00194 -0.00519 -0.00638 59 4XZ -0.00151 -0.00053 0.00294 -0.00680 0.00071 60 4YZ 0.00034 -0.00639 0.00360 -0.01228 0.00240 61 5 H 1S -0.04241 -0.01221 0.02254 0.00712 0.01466 62 2S -1.00376 0.09877 0.74018 -0.11173 0.89563 63 6 H 1S 0.04364 -0.00687 -0.02245 0.00712 -0.01464 64 2S 0.98347 0.22200 -0.74115 -0.11266 -0.89587 65 7 C 1S 0.07191 0.04713 0.04716 -0.02652 0.03854 66 2S -0.08970 -0.06871 -0.05697 0.02996 -0.08335 67 2PX -0.03395 0.09457 -0.04897 0.08086 -0.02617 68 2PY 0.00162 -0.03470 0.07741 0.04059 -0.01483 69 2PZ 0.15525 0.02486 0.09160 0.01753 0.07820 70 3S -1.23844 -0.71872 -0.73559 0.56968 -0.28813 71 3PX -0.13473 0.26959 -0.16585 0.25373 -0.06502 72 3PY 0.16304 -0.29497 0.24983 0.26718 -0.30796 73 3PZ 0.50778 0.06494 0.46151 0.00428 0.43676 74 4XX -0.00154 0.00897 0.00526 -0.01014 0.00593 75 4YY 0.01039 -0.01289 0.01339 0.00611 0.00680 76 4ZZ 0.00570 0.00394 -0.00219 0.00408 0.00218 77 4XY 0.00083 -0.00715 -0.00230 -0.02176 0.00138 78 4XZ -0.00031 -0.00444 -0.00058 0.00114 0.00293 79 4YZ 0.00473 0.00752 0.00165 -0.00529 0.00362 80 8 H 1S 0.04209 0.02526 0.00290 0.01492 0.03325 81 2S 1.01745 0.57652 0.56432 -0.20882 0.72117 82 9 C 1S -0.07726 0.03765 -0.04723 -0.02655 -0.03849 83 2S 0.09762 -0.05679 0.05708 0.03002 0.08328 84 2PX 0.02196 0.09819 0.04875 0.08084 0.02607 85 2PY -0.00276 0.03481 0.07735 -0.04057 -0.01477 86 2PZ -0.15723 0.00505 -0.09159 0.01752 -0.07819 87 3S 1.31902 -0.55656 0.73656 0.56989 0.28717 88 3PX 0.10025 0.28474 0.16504 0.25369 0.06453 89 3PY 0.12468 0.31353 0.24928 -0.26728 -0.30760 90 3PZ -0.51202 -0.00018 -0.46154 0.00401 -0.43692 91 4XX 0.00039 0.00908 -0.00527 -0.01015 -0.00591 92 4YY -0.00869 -0.01411 -0.01336 0.00610 -0.00681 93 4ZZ -0.00615 0.00319 0.00219 0.00408 -0.00218 94 4XY -0.00007 0.00720 -0.00230 0.02176 0.00137 95 4XZ 0.00086 -0.00436 0.00059 0.00114 -0.00293 96 4YZ 0.00564 -0.00686 0.00166 0.00529 0.00361 97 10 H 1S -0.04493 0.01976 -0.00291 0.01490 -0.03327 98 2S -1.08203 0.44330 -0.56515 -0.20922 -0.72083 99 11 H 1S 0.00304 0.00725 -0.00638 0.00199 0.05783 100 2S -0.11534 -0.53099 0.09762 0.05730 1.06959 101 12 H 1S -0.00391 0.00681 0.00639 0.00195 -0.05783 102 2S 0.18098 -0.51305 -0.09603 0.05671 -1.06931 103 13 C 1S -0.00482 0.03913 0.10107 0.04272 -0.06931 104 2S 0.01516 -0.02753 -0.08460 -0.04118 0.08489 105 2PX 0.05742 -0.06886 -0.01500 0.01739 0.03150 106 2PY -0.03563 0.05118 -0.06518 0.05863 -0.00827 107 2PZ -0.01117 0.02540 -0.08405 0.10494 0.05035 108 3S 0.05131 -0.74691 -1.95684 -0.82788 0.92407 109 3PX 0.10253 -0.19619 -0.07129 -0.07621 0.15308 110 3PY -0.04799 0.27869 -0.47560 0.27193 -0.11721 111 3PZ 0.00063 0.23584 -0.15005 0.51536 0.23192 112 4XX -0.00068 -0.00630 0.00153 -0.00426 -0.00120 113 4YY 0.00327 -0.00043 0.01862 -0.00007 -0.01134 114 4ZZ -0.00095 0.01458 -0.00293 0.01066 -0.00838 115 4XY -0.00324 -0.00497 0.00037 -0.00666 -0.00067 116 4XZ -0.00648 -0.00406 0.00079 -0.00532 -0.00168 117 4YZ -0.00115 0.00988 0.00281 0.01512 -0.00378 118 14 H 1S 0.01942 -0.01980 -0.00335 -0.03331 -0.01479 119 2S 0.13997 0.01421 0.53811 0.06432 -0.40445 120 15 H 1S -0.02714 -0.00809 0.00565 -0.03662 -0.02879 121 2S -0.23653 0.40335 0.70542 0.01555 -0.71974 122 16 C 1S -0.00009 0.03924 -0.10116 0.04277 0.06928 123 2S -0.01162 -0.02908 0.08470 -0.04123 -0.08486 124 2PX -0.04848 -0.07556 0.01520 0.01747 -0.03139 125 2PY -0.02891 -0.05530 -0.06509 -0.05854 -0.00824 126 2PZ 0.00786 0.02679 0.08405 0.10495 -0.05031 127 3S 0.04228 -0.74362 1.95839 -0.82851 -0.92354 128 3PX -0.07764 -0.20758 0.07178 -0.07596 -0.15258 129 3PY -0.01263 -0.28338 -0.47497 -0.27151 -0.11699 130 3PZ -0.03023 0.23421 0.14986 0.51539 -0.23193 131 4XX 0.00148 -0.00617 -0.00153 -0.00426 0.00119 132 4YY -0.00319 -0.00087 -0.01861 -0.00006 0.01135 133 4ZZ -0.00088 0.01459 0.00290 0.01067 0.00837 134 4XY -0.00383 0.00453 0.00036 0.00667 -0.00068 135 4XZ 0.00693 -0.00322 -0.00077 -0.00532 0.00169 136 4YZ 0.00010 -0.00994 0.00283 -0.01512 -0.00379 137 17 H 1S -0.01680 -0.02209 0.00337 -0.03331 0.01478 138 2S -0.14097 -0.00470 -0.53810 0.06467 0.40468 139 18 H 1S 0.02798 -0.00462 -0.00565 -0.03663 0.02877 140 2S 0.18482 0.42867 -0.70668 0.01545 0.71903 141 19 O 1S 0.01030 -0.04841 -0.01140 0.04542 -0.00178 142 2S -0.00022 0.07524 0.00127 -0.04773 -0.00651 143 2PX 0.02537 0.11280 -0.03594 0.05206 -0.00475 144 2PY -0.06031 0.10042 0.00933 -0.17518 -0.01167 145 2PZ -0.00821 -0.00755 -0.00252 -0.07687 0.02054 146 3S -0.17260 0.61430 0.19876 -0.62903 0.07257 147 3PX 0.04835 0.23924 0.01715 0.07890 0.01743 148 3PY -0.09344 0.21200 0.01089 -0.35334 0.02508 149 3PZ 0.00922 -0.02041 0.02770 -0.14040 0.05235 150 4XX 0.01123 -0.00857 -0.00628 0.02139 0.00168 151 4YY 0.00349 -0.01209 -0.00931 0.01834 -0.00104 152 4ZZ 0.01010 -0.01590 -0.00726 0.01954 -0.00762 153 4XY 0.00262 0.00333 0.00403 -0.00968 0.00035 154 4XZ -0.00636 -0.00400 0.00366 0.00541 -0.00514 155 4YZ -0.00269 -0.00309 -0.00592 0.00814 0.00169 156 20 O 1S -0.00416 -0.04930 0.01150 0.04542 0.00177 157 2S -0.00918 0.07469 -0.00141 -0.04772 0.00651 158 2PX -0.03926 0.10879 0.03573 0.05209 0.00473 159 2PY -0.04724 -0.10718 0.00951 0.17517 -0.01175 160 2PZ 0.00903 -0.00647 0.00260 -0.07684 -0.02049 161 3S 0.09443 0.63067 -0.20008 -0.62901 -0.07245 162 3PX -0.07785 0.23120 -0.01763 0.07892 -0.01746 163 3PY -0.06616 -0.22204 0.01131 0.35335 0.02503 164 3PZ -0.00671 -0.02149 -0.02752 -0.14037 -0.05224 165 4XX -0.01007 -0.00990 0.00630 0.02138 -0.00170 166 4YY -0.00195 -0.01241 0.00934 0.01834 0.00103 167 4ZZ -0.00803 -0.01702 0.00730 0.01954 0.00761 168 4XY 0.00301 -0.00296 0.00404 0.00968 0.00035 169 4XZ 0.00681 -0.00318 -0.00365 0.00542 0.00515 170 4YZ -0.00306 0.00272 -0.00593 -0.00814 0.00170 171 21 C 1S -0.00135 0.02147 -0.00002 -0.10044 0.00002 172 2S 0.00179 -0.02838 0.00002 0.18718 -0.00005 173 2PX 0.01728 -0.27379 0.00020 0.19720 -0.00001 174 2PY -0.05704 -0.00348 0.10989 -0.00001 -0.03531 175 2PZ 0.00192 -0.03014 -0.00003 -0.15117 0.00004 176 3S 0.00703 -0.11152 0.00009 1.16700 -0.00029 177 3PX 0.04865 -0.77033 0.00050 0.62666 -0.00006 178 3PY -0.23195 -0.01450 0.10865 0.00002 0.04571 179 3PZ 0.00630 -0.09919 -0.00007 -0.43697 0.00004 180 4XX -0.00007 0.00110 0.00000 0.00640 -0.00001 181 4YY -0.00006 0.00089 0.00000 -0.01681 0.00000 182 4ZZ 0.00000 -0.00009 0.00000 0.00544 0.00000 183 4XY 0.00537 0.00033 -0.00537 0.00000 0.00560 184 4XZ 0.00079 -0.01250 0.00001 0.02375 -0.00001 185 4YZ -0.00712 -0.00044 0.00393 0.00000 0.00017 186 22 H 1S -0.00062 0.00984 0.00001 0.02228 0.00000 187 2S -0.02674 0.42255 -0.00015 -0.25712 0.00015 188 23 H 1S 0.00127 -0.01982 0.00000 0.03833 -0.00002 189 2S 0.05469 -0.86538 0.00049 -0.06882 0.00012 56 57 58 59 60 V V V V V Eigenvalues -- 0.21003 0.21294 0.22475 0.22575 0.24148 1 1 C 1S -0.02967 0.04063 -0.02662 0.00203 0.00352 2 2S 0.05918 -0.00696 0.05524 0.01096 -0.01613 3 2PX 0.09547 0.09635 -0.12162 -0.05355 -0.08573 4 2PY 0.13178 -0.08727 -0.00953 0.03498 0.03235 5 2PZ -0.03419 -0.11160 0.05438 -0.00271 0.06685 6 3S 0.70973 -0.98043 0.35278 -0.25967 -0.22194 7 3PX 0.25396 0.48639 -0.41357 -0.06571 -0.43011 8 3PY 0.44996 -0.33462 0.14713 0.13615 0.16420 9 3PZ -0.13737 -0.33205 0.13828 0.07480 0.26357 10 4XX 0.01022 0.00224 -0.01390 -0.00123 -0.00554 11 4YY -0.00371 0.00180 0.01080 0.00449 0.00413 12 4ZZ -0.00340 0.00661 0.00167 -0.00416 -0.00324 13 4XY 0.00931 -0.01650 0.01699 -0.00220 -0.00549 14 4XZ -0.00740 -0.01078 0.00888 0.00311 0.00654 15 4YZ -0.00265 0.01608 0.00076 -0.00125 0.00367 16 2 C 1S -0.01408 -0.01313 0.06409 -0.00170 0.05007 17 2S 0.00797 0.01992 -0.05862 0.00899 -0.04668 18 2PX -0.11047 0.25000 -0.01177 -0.03461 0.03449 19 2PY -0.20199 -0.07954 0.07343 -0.00416 0.00818 20 2PZ 0.09936 -0.02450 0.16829 0.00003 -0.02926 21 3S 0.23770 0.23790 -1.15768 0.03174 -1.15000 22 3PX -0.45356 1.10351 0.21056 0.16867 0.16359 23 3PY -0.88638 -0.41328 0.33911 0.01946 -0.07095 24 3PZ 0.40310 -0.12505 0.50018 0.06239 -0.00462 25 4XX -0.00210 -0.00179 0.01616 0.00285 0.00886 26 4YY 0.00411 0.00136 -0.00597 0.00399 -0.02088 27 4ZZ -0.00304 -0.00106 0.00217 -0.00610 0.01756 28 4XY -0.00208 0.01206 0.00127 0.00671 -0.00628 29 4XZ -0.00219 0.00903 -0.00071 -0.01710 0.00161 30 4YZ 0.00467 -0.00594 0.00913 -0.00114 0.00814 31 3 C 1S -0.01410 -0.01308 0.06408 -0.00004 -0.05032 32 2S 0.00803 0.01986 -0.05884 -0.00738 0.04692 33 2PX -0.11048 0.24994 -0.01088 0.03523 -0.03396 34 2PY 0.20197 0.07955 -0.07353 -0.00182 0.00915 35 2PZ 0.09926 -0.02442 0.16829 -0.00451 0.02803 36 3S 0.23795 0.23724 -1.15742 -0.00044 1.15442 37 3PX -0.45317 1.10360 0.20583 -0.17299 -0.16236 38 3PY 0.88619 0.41339 -0.33846 0.03022 -0.06673 39 3PZ 0.40301 -0.12444 0.49825 -0.07582 0.00028 40 4XX -0.00210 -0.00179 0.01608 -0.00329 -0.00895 41 4YY 0.00411 0.00136 -0.00606 -0.00382 0.02089 42 4ZZ -0.00304 -0.00106 0.00231 0.00605 -0.01754 43 4XY 0.00208 -0.01206 -0.00109 0.00673 -0.00631 44 4XZ -0.00221 0.00902 -0.00025 0.01711 -0.00164 45 4YZ -0.00466 0.00594 -0.00914 -0.00089 0.00818 46 4 C 1S -0.02962 0.04059 -0.02664 -0.00129 -0.00336 47 2S 0.05911 -0.00692 0.05492 -0.01235 0.01632 48 2PX 0.09533 0.09632 -0.12010 0.05704 0.08653 49 2PY -0.13181 0.08713 0.01040 0.03468 0.03250 50 2PZ -0.03423 -0.11158 0.05439 0.00107 -0.06710 51 3S 0.70880 -0.97984 0.35862 0.24930 0.21797 52 3PX 0.25320 0.48655 -0.41111 0.07775 0.43344 53 3PY -0.45003 0.33423 -0.14419 0.14015 0.16518 54 3PZ -0.13810 -0.33169 0.13592 -0.07920 -0.26492 55 4XX 0.01021 0.00224 -0.01387 0.00162 0.00569 56 4YY -0.00370 0.00179 0.01068 -0.00478 -0.00412 57 4ZZ -0.00340 0.00661 0.00178 0.00411 0.00318 58 4XY -0.00930 0.01649 -0.01704 -0.00172 -0.00537 59 4XZ -0.00740 -0.01078 0.00879 -0.00338 -0.00660 60 4YZ 0.00267 -0.01610 -0.00079 -0.00125 0.00367 61 5 H 1S 0.03376 -0.04704 0.01135 -0.01413 -0.02939 62 2S -0.86607 -0.05116 0.21015 0.05914 0.37220 63 6 H 1S 0.03376 -0.04703 0.01173 0.01376 0.02932 64 2S -0.86539 -0.05176 0.20791 -0.06570 -0.37387 65 7 C 1S 0.01609 -0.05703 -0.05382 -0.03089 0.02634 66 2S -0.02650 0.08253 0.06297 0.02661 -0.03002 67 2PX -0.00562 -0.04109 0.03676 -0.10942 0.07778 68 2PY 0.02638 0.10731 0.10047 -0.05177 0.22234 69 2PZ -0.09445 0.06647 0.07144 -0.04674 0.06029 70 3S -0.25362 0.95155 0.92419 0.65770 -0.48242 71 3PX -0.15711 -0.07612 0.31807 -0.17654 0.34775 72 3PY -0.00115 0.40675 0.26370 -0.18073 0.84572 73 3PZ -0.38930 0.33901 0.25794 -0.12937 0.21175 74 4XX 0.00521 -0.00420 -0.01752 -0.00576 -0.00238 75 4YY -0.01173 0.00042 0.00067 -0.00712 0.01761 76 4ZZ 0.00291 -0.00195 0.00563 0.00957 -0.01164 77 4XY -0.00517 0.00214 -0.00013 -0.00424 0.00252 78 4XZ 0.00598 0.00340 -0.00486 0.00817 -0.00659 79 4YZ 0.00722 -0.02825 -0.00917 -0.00022 0.00222 80 8 H 1S 0.00738 0.06371 0.03848 0.01421 -0.03354 81 2S -0.25845 -0.18502 -0.15431 -0.30733 -0.00644 82 9 C 1S 0.01612 -0.05707 -0.05300 0.03226 -0.02616 83 2S -0.02656 0.08257 0.06228 -0.02823 0.02968 84 2PX -0.00571 -0.04118 0.03958 0.10832 -0.07810 85 2PY -0.02635 -0.10734 -0.10174 -0.04919 0.22273 86 2PZ -0.09442 0.06635 0.07263 0.04480 -0.06086 87 3S -0.25374 0.95234 0.90666 -0.68108 0.47980 88 3PX -0.15737 -0.07622 0.32246 0.16759 -0.35048 89 3PY 0.00118 -0.40707 -0.26809 -0.17425 0.84600 90 3PZ -0.38894 0.33862 0.26114 0.12252 -0.21276 91 4XX 0.00522 -0.00422 -0.01738 0.00623 0.00244 92 4YY -0.01172 0.00041 0.00085 0.00709 -0.01761 93 4ZZ 0.00292 -0.00194 0.00538 -0.00973 0.01162 94 4XY 0.00517 -0.00214 0.00002 -0.00423 0.00253 95 4XZ 0.00599 0.00341 -0.00507 -0.00802 0.00663 96 4YZ -0.00723 0.02826 0.00916 -0.00044 0.00218 97 10 H 1S 0.00741 0.06371 0.03810 -0.01517 0.03340 98 2S -0.25805 -0.18581 -0.14623 0.31078 0.00605 99 11 H 1S 0.04283 0.01298 -0.02232 -0.02119 0.10976 100 2S 0.93198 0.29721 0.02315 -0.01784 -0.17266 101 12 H 1S 0.04284 0.01294 -0.02182 0.02183 -0.10966 102 2S 0.93236 0.29666 0.02373 0.01886 0.17558 103 13 C 1S 0.02298 0.00906 -0.02339 0.01997 -0.02621 104 2S -0.01116 -0.01069 0.02756 -0.02099 0.02201 105 2PX -0.00886 -0.00430 -0.06806 0.30452 0.07860 106 2PY 0.03278 0.00228 -0.01892 -0.04694 0.29390 107 2PZ 0.07840 -0.02536 0.07506 -0.02297 0.04071 108 3S -0.45335 -0.10863 0.40471 -0.37065 0.54559 109 3PX 0.03803 -0.15736 -0.27812 1.22411 0.30061 110 3PY 0.02514 -0.03213 -0.06158 -0.22585 1.24073 111 3PZ 0.53546 0.01156 0.08305 -0.02219 0.16279 112 4XX -0.01444 -0.00035 -0.00180 -0.00109 0.00674 113 4YY 0.00176 -0.00196 0.00375 0.00577 -0.02291 114 4ZZ 0.01671 0.00478 -0.00696 -0.00215 0.01364 115 4XY 0.00349 -0.01030 -0.01253 -0.00806 -0.00237 116 4XZ 0.00206 -0.01145 0.00591 -0.00447 0.00521 117 4YZ 0.00280 -0.00768 0.01462 0.00077 -0.00161 118 14 H 1S -0.03875 0.03099 -0.07198 0.03954 0.02818 119 2S -0.07944 0.06806 -0.66722 1.27543 0.56680 120 15 H 1S -0.02163 -0.00773 0.00943 -0.04300 0.05002 121 2S -0.12179 0.10253 -0.04046 -1.04590 0.00990 122 16 C 1S 0.02302 0.00910 -0.02385 -0.01934 0.02596 123 2S -0.01120 -0.01074 0.02807 0.02026 -0.02165 124 2PX -0.00862 -0.00398 -0.07618 -0.30268 -0.07875 125 2PY -0.03276 -0.00221 0.01804 -0.04730 0.29456 126 2PZ 0.07840 -0.02539 0.07569 0.02110 -0.04058 127 3S -0.45401 -0.10910 0.41323 0.35989 -0.54071 128 3PX 0.03893 -0.15606 -0.31077 -1.21675 -0.30182 129 3PY -0.02479 0.03244 0.05715 -0.22677 1.24292 130 3PZ 0.53553 0.01145 0.08375 0.02068 -0.16237 131 4XX -0.01443 -0.00036 -0.00177 0.00112 -0.00678 132 4YY 0.00176 -0.00195 0.00362 -0.00587 0.02289 133 4ZZ 0.01671 0.00478 -0.00691 0.00235 -0.01362 134 4XY -0.00347 0.01031 0.01231 -0.00837 -0.00226 135 4XZ 0.00206 -0.01145 0.00602 0.00431 -0.00514 136 4YZ -0.00280 0.00768 -0.01459 0.00117 -0.00153 137 17 H 1S -0.03873 0.03104 -0.07306 -0.03765 -0.02855 138 2S -0.07851 0.06952 -0.70129 -1.25785 -0.57126 139 18 H 1S -0.02165 -0.00777 0.01053 0.04274 -0.04955 140 2S -0.12245 0.10155 -0.01271 1.04653 -0.01080 141 19 O 1S -0.02767 -0.00197 -0.00712 -0.01537 0.00518 142 2S 0.03502 0.01705 -0.00904 0.01737 0.00191 143 2PX 0.01085 -0.12720 -0.09843 0.01566 0.00212 144 2PY 0.12021 0.07103 0.07246 0.07067 -0.04268 145 2PZ 0.04192 0.06196 0.05395 -0.04067 0.00687 146 3S 0.38289 -0.02370 0.17385 0.21538 -0.15358 147 3PX 0.00673 -0.32039 -0.15685 0.05150 0.03836 148 3PY 0.21594 0.20428 0.19294 0.08327 -0.12552 149 3PZ 0.07527 0.12574 0.11722 -0.05372 0.01805 150 4XX -0.01325 0.00340 0.00061 -0.01212 0.00119 151 4YY -0.00768 0.00540 -0.00438 -0.00203 -0.00255 152 4ZZ -0.01002 0.00333 -0.01647 -0.00715 0.01033 153 4XY 0.00039 0.00620 -0.00166 -0.00120 0.01191 154 4XZ -0.00281 -0.01081 -0.00239 0.00457 0.00483 155 4YZ -0.00267 0.00647 0.00016 -0.00246 -0.00789 156 20 O 1S -0.02770 -0.00198 -0.00671 0.01558 -0.00502 157 2S 0.03503 0.01706 -0.00949 -0.01712 -0.00196 158 2PX 0.01080 -0.12716 -0.09878 -0.01305 -0.00126 159 2PY -0.12027 -0.07107 -0.07058 0.07261 -0.04173 160 2PZ 0.04190 0.06189 0.05499 0.03938 -0.00636 161 3S 0.38330 -0.02362 0.16808 -0.22043 0.15057 162 3PX 0.00676 -0.32030 -0.15817 -0.04752 -0.03732 163 3PY -0.21605 -0.20429 -0.19071 0.08840 -0.12363 164 3PZ 0.07524 0.12561 0.11856 0.05084 -0.01731 165 4XX -0.01326 0.00339 0.00092 0.01211 -0.00114 166 4YY -0.00770 0.00539 -0.00432 0.00217 0.00266 167 4ZZ -0.01004 0.00333 -0.01627 0.00760 -0.01021 168 4XY -0.00039 -0.00621 0.00163 -0.00124 0.01195 169 4XZ -0.00281 -0.01081 -0.00251 -0.00451 -0.00477 170 4YZ 0.00268 -0.00647 -0.00023 -0.00246 -0.00788 171 21 C 1S 0.05436 0.04656 0.07730 -0.00102 -0.00008 172 2S -0.07357 -0.04930 -0.10428 0.00139 0.00014 173 2PX 0.01066 -0.03693 -0.07873 0.00106 0.00001 174 2PY -0.00008 -0.00005 0.00113 0.08161 0.08473 175 2PZ 0.10444 0.10952 -0.18619 0.00239 -0.00108 176 3S -0.77841 -0.68065 -1.26621 0.01662 0.00052 177 3PX -0.12555 -0.18775 -0.40907 0.00537 -0.00008 178 3PY -0.00016 0.00003 0.00139 0.10298 -0.21314 179 3PZ 0.29678 0.49216 -0.36007 0.00464 -0.00337 180 4XX -0.00616 0.00027 -0.00859 0.00011 0.00001 181 4YY 0.01032 0.01598 0.01031 -0.00013 -0.00004 182 4ZZ 0.00206 -0.01326 0.00702 -0.00009 0.00005 183 4XY 0.00001 0.00001 -0.00015 -0.01101 -0.00541 184 4XZ -0.01458 -0.00634 -0.00473 0.00007 0.00005 185 4YZ 0.00000 0.00000 0.00007 0.00518 -0.00434 186 22 H 1S 0.00221 -0.05628 0.05975 -0.00078 0.00029 187 2S 0.06165 -0.22195 1.29826 -0.01702 0.00395 188 23 H 1S -0.01486 -0.02051 -0.04483 0.00060 0.00006 189 2S 0.41755 0.26846 -0.06016 0.00075 -0.00177 61 62 63 64 65 V V V V V Eigenvalues -- 0.24397 0.25303 0.27976 0.31422 0.34447 1 1 C 1S 0.02012 0.00524 0.04386 -0.02770 -0.00366 2 2S 0.02707 -0.01696 -0.06736 -0.00775 0.01193 3 2PX 0.10105 0.01584 0.14107 0.09089 -0.08711 4 2PY -0.02335 -0.00313 0.04685 -0.11142 0.10952 5 2PZ -0.01311 -0.01919 -0.04297 0.09182 0.14511 6 3S -0.53072 -0.08737 -1.16252 1.28228 -0.16994 7 3PX 0.42818 0.07449 0.52659 0.14593 -0.68565 8 3PY -0.14316 0.12676 0.93673 -1.08156 0.84690 9 3PZ -0.14235 0.03440 -0.23489 0.23718 0.70827 10 4XX 0.01785 -0.00374 -0.01014 0.02002 0.00004 11 4YY 0.00188 -0.00187 0.00444 -0.01432 0.01146 12 4ZZ -0.00739 0.00369 0.00266 -0.00923 -0.00712 13 4XY -0.01565 -0.00125 0.00475 0.00300 -0.00556 14 4XZ -0.00780 0.00164 0.01429 -0.00096 0.01177 15 4YZ 0.00045 -0.00314 -0.00089 0.00125 0.00233 16 2 C 1S -0.02869 0.01694 0.05129 -0.02964 0.03926 17 2S 0.02668 -0.02026 -0.05173 0.04321 -0.02006 18 2PX 0.07484 -0.00255 0.07137 -0.06335 -0.19977 19 2PY -0.12260 0.01545 0.09084 -0.04480 0.05297 20 2PZ -0.14413 -0.04870 -0.03876 -0.14067 -0.19703 21 3S 0.51867 -0.38379 -1.06784 0.47850 -1.08285 22 3PX 0.20207 -0.06749 0.76860 -0.40114 -1.11451 23 3PY -0.52709 0.07724 0.41803 0.02353 0.47420 24 3PZ -0.54335 -0.36742 -0.31067 -0.41560 -0.79276 25 4XX -0.00969 -0.00294 -0.00135 -0.02650 0.00664 26 4YY 0.00098 -0.00509 -0.00604 0.01008 -0.00719 27 4ZZ 0.00234 0.00887 0.01204 0.01182 0.00321 28 4XY 0.00415 -0.01135 0.02398 -0.01138 -0.00312 29 4XZ -0.00494 0.00247 0.00782 -0.00154 -0.01950 30 4YZ -0.00469 -0.02354 -0.00497 0.00473 -0.00461 31 3 C 1S -0.02832 -0.01698 -0.05127 0.02964 -0.03925 32 2S 0.02633 0.02030 0.05171 -0.04320 0.02003 33 2PX 0.07512 0.00276 -0.07139 0.06332 0.19979 34 2PY 0.12253 0.01567 0.09081 -0.04484 0.05284 35 2PZ -0.14440 0.04849 0.03888 0.14054 0.19715 36 3S 0.51006 0.38458 1.06754 -0.47864 1.08280 37 3PX 0.20385 0.06828 -0.76856 0.40069 1.11462 38 3PY 0.52755 0.07821 0.41800 0.02353 0.47409 39 3PZ -0.54373 0.36660 0.31109 0.41523 0.79358 40 4XX -0.00962 0.00293 0.00136 0.02649 -0.00667 41 4YY 0.00082 0.00510 0.00603 -0.01008 0.00719 42 4ZZ 0.00247 -0.00887 -0.01204 -0.01182 -0.00320 43 4XY -0.00409 -0.01136 0.02399 -0.01139 -0.00312 44 4XZ -0.00494 -0.00248 -0.00781 0.00155 0.01950 45 4YZ 0.00468 -0.02353 -0.00495 0.00472 -0.00461 46 4 C 1S 0.02016 -0.00520 -0.04387 0.02770 0.00365 47 2S 0.02697 0.01700 0.06738 0.00790 -0.01173 48 2PX 0.10045 -0.01568 -0.14102 -0.09086 0.08713 49 2PY 0.02313 -0.00308 0.04687 -0.11134 0.10960 50 2PZ -0.01266 0.01917 0.04309 -0.09192 -0.14519 51 3S -0.53314 0.08616 1.16282 -1.28217 0.16996 52 3PX 0.42543 -0.07366 -0.52686 -0.14572 0.68543 53 3PY 0.14159 0.12712 0.93664 -1.08185 0.84647 54 3PZ -0.14043 -0.03477 0.23448 -0.23644 -0.70866 55 4XX 0.01781 0.00376 0.01012 -0.01999 -0.00002 56 4YY 0.00191 0.00187 -0.00443 0.01436 -0.01141 57 4ZZ -0.00740 -0.00370 -0.00264 0.00920 0.00710 58 4XY 0.01569 -0.00122 0.00475 0.00299 -0.00558 59 4XZ -0.00775 -0.00165 -0.01430 0.00095 -0.01178 60 4YZ -0.00049 -0.00314 -0.00086 0.00124 0.00235 61 5 H 1S -0.01309 -0.01172 -0.03867 0.03007 -0.04336 62 2S -0.17992 -0.08623 -0.64953 0.18670 0.23447 63 6 H 1S -0.01336 0.01167 0.03872 -0.02980 0.04363 64 2S -0.17731 0.08598 0.64943 -0.18724 -0.23486 65 7 C 1S 0.01937 0.05657 -0.03731 0.08080 -0.01313 66 2S -0.04251 -0.08155 0.03381 -0.12620 -0.00021 67 2PX -0.03222 0.00467 0.18594 0.12368 -0.19291 68 2PY -0.04529 0.23697 -0.10281 -0.13340 -0.18332 69 2PZ -0.07527 -0.15681 0.11736 -0.21358 -0.08625 70 3S -0.26715 -0.85140 0.79349 -1.16917 0.26863 71 3PX -0.31789 0.07248 0.86645 0.22855 -0.66547 72 3PY -0.01870 0.99959 -0.49453 -0.25989 -0.87989 73 3PZ -0.12659 -0.50819 0.58190 -0.57425 -0.24044 74 4XX 0.00581 -0.00531 0.00538 0.02497 0.00228 75 4YY -0.00019 0.01922 -0.00932 -0.00419 -0.01012 76 4ZZ -0.00296 -0.00871 -0.00343 -0.01085 0.00774 77 4XY -0.00193 0.00257 0.00611 -0.00139 0.00509 78 4XZ 0.00507 -0.00485 -0.00836 -0.00965 0.00731 79 4YZ 0.00436 -0.00490 0.00134 -0.00013 0.00082 80 8 H 1S -0.01682 -0.03658 -0.02882 -0.01540 0.00427 81 2S -0.07457 -0.68660 0.46480 0.05555 -0.07668 82 9 C 1S 0.01964 -0.05657 0.03729 -0.08077 0.01313 83 2S -0.04286 0.08150 -0.03377 0.12618 0.00021 84 2PX -0.03178 -0.00472 -0.18580 -0.12360 0.19298 85 2PY 0.04320 0.23701 -0.10277 -0.13338 -0.18330 86 2PZ -0.07515 0.15672 -0.11741 0.21356 0.08625 87 3S -0.27150 0.85145 -0.79317 1.16851 -0.26832 88 3PX -0.31551 -0.07298 -0.86593 -0.22875 0.66560 89 3PY 0.01045 0.99938 -0.49457 -0.25970 -0.88006 90 3PZ -0.12601 0.50822 -0.58202 0.57420 0.24066 91 4XX 0.00577 0.00531 -0.00539 -0.02496 -0.00228 92 4YY -0.00003 -0.01922 0.00933 0.00419 0.01012 93 4ZZ -0.00305 0.00870 0.00344 0.01086 -0.00774 94 4XY 0.00191 0.00257 0.00611 -0.00138 0.00510 95 4XZ 0.00503 0.00486 0.00835 0.00964 -0.00732 96 4YZ -0.00436 -0.00490 0.00133 -0.00014 0.00084 97 10 H 1S -0.01710 0.03657 0.02880 0.01543 -0.00419 98 2S -0.07626 0.68639 -0.46492 -0.05526 0.07676 99 11 H 1S 0.01172 0.02251 0.02490 -0.03955 0.03921 100 2S 0.38309 -0.00271 0.12483 0.06043 0.10425 101 12 H 1S 0.01253 -0.02248 -0.02490 0.03957 -0.03918 102 2S 0.38179 0.00344 -0.12485 -0.06043 -0.10435 103 13 C 1S -0.03760 0.03458 0.03849 0.00115 0.03126 104 2S 0.05113 -0.02998 -0.01752 -0.01779 -0.00309 105 2PX -0.04758 0.02225 0.02627 0.04822 -0.09433 106 2PY -0.09729 -0.16574 0.00669 0.08217 0.10731 107 2PZ 0.03214 0.22271 0.13155 0.04236 0.09932 108 3S 0.73025 -0.55457 -0.84061 0.03666 -0.81653 109 3PX -0.28486 0.09747 0.07758 0.14209 -0.48494 110 3PY -0.29994 -0.79029 -0.19433 0.34807 0.26295 111 3PZ 0.08568 0.81359 0.76601 0.11613 0.88074 112 4XX -0.00481 -0.00827 -0.00616 0.00289 -0.00457 113 4YY -0.00328 0.01363 0.00155 -0.00544 -0.00498 114 4ZZ 0.00268 -0.00027 0.00980 0.00004 0.01285 115 4XY -0.01558 -0.00156 0.00343 -0.00327 -0.00211 116 4XZ 0.00951 0.00407 0.00444 -0.00091 -0.02268 117 4YZ -0.00942 -0.00641 -0.00511 0.00186 -0.00117 118 14 H 1S -0.06263 -0.03952 -0.03710 0.02686 0.03984 119 2S -0.74279 -0.44734 -0.07008 0.26159 -0.29121 120 15 H 1S 0.06796 -0.02851 0.01536 -0.00815 -0.06050 121 2S -0.11309 -0.72307 -0.18459 -0.12675 0.26924 122 16 C 1S -0.03767 -0.03465 -0.03847 -0.00115 -0.03124 123 2S 0.05119 0.03009 0.01748 0.01781 0.00312 124 2PX -0.04663 -0.02247 -0.02637 -0.04809 0.09447 125 2PY 0.09563 -0.16554 0.00672 0.08211 0.10726 126 2PZ 0.03277 -0.22259 -0.13154 -0.04245 -0.09943 127 3S 0.73230 0.55607 0.84021 -0.03664 0.81594 128 3PX -0.28114 -0.09862 -0.07798 -0.14177 0.48490 129 3PY 0.29318 -0.78973 -0.19450 0.34819 0.26262 130 3PZ 0.08810 -0.81326 -0.76575 -0.11645 -0.88058 131 4XX -0.00477 0.00826 0.00616 -0.00289 0.00457 132 4YY -0.00341 -0.01364 -0.00156 0.00546 0.00499 133 4ZZ 0.00278 0.00028 -0.00979 -0.00005 -0.01285 134 4XY 0.01561 -0.00153 0.00343 -0.00326 -0.00210 135 4XZ 0.00956 -0.00406 -0.00446 0.00091 0.02268 136 4YZ 0.00944 -0.00640 -0.00511 0.00187 -0.00117 137 17 H 1S -0.06248 0.03936 0.03707 -0.02681 -0.03990 138 2S -0.73798 0.44552 0.06988 -0.26107 0.29150 139 18 H 1S 0.06822 0.02867 -0.01536 0.00818 0.06055 140 2S -0.11525 0.72291 0.18486 0.12673 -0.26924 141 19 O 1S 0.02106 0.01996 0.00170 0.01968 -0.01115 142 2S -0.00921 -0.01389 -0.01100 -0.04219 0.02932 143 2PX 0.11572 0.00568 -0.09180 -0.27224 0.06978 144 2PY -0.12983 -0.08182 0.05628 0.02242 -0.00810 145 2PZ 0.07264 0.00614 0.10568 0.13443 -0.02926 146 3S -0.38881 -0.35545 0.01853 -0.22938 0.19989 147 3PX 0.14529 -0.02453 -0.19156 -0.50460 0.06074 148 3PY -0.25042 -0.20015 0.11173 0.06244 0.10755 149 3PZ 0.10835 -0.06420 0.25971 0.23697 -0.08562 150 4XX 0.00618 0.01547 -0.00705 0.01290 0.00632 151 4YY 0.01386 0.00207 0.00465 -0.00052 0.00854 152 4ZZ 0.01405 0.00935 -0.00227 -0.00367 -0.00539 153 4XY -0.00605 0.00899 -0.01199 -0.00172 -0.01020 154 4XZ 0.00798 -0.00051 0.00083 0.00032 -0.00918 155 4YZ -0.00256 -0.00565 0.00640 0.00113 0.01445 156 20 O 1S 0.02112 -0.01991 -0.00171 -0.01969 0.01115 157 2S -0.00922 0.01386 0.01102 0.04224 -0.02928 158 2PX 0.11581 -0.00549 0.09183 0.27227 -0.06977 159 2PY 0.13022 -0.08157 0.05627 0.02238 -0.00812 160 2PZ 0.07259 -0.00600 -0.10575 -0.13450 0.02921 161 3S -0.39037 0.35464 -0.01833 0.22948 -0.19995 162 3PX 0.14576 0.02472 0.19162 0.50465 -0.06079 163 3PY 0.25168 -0.19971 0.11168 0.06244 0.10752 164 3PZ 0.10821 0.06441 -0.25980 -0.23706 0.08559 165 4XX 0.00620 -0.01546 0.00705 -0.01290 -0.00631 166 4YY 0.01384 -0.00204 -0.00465 0.00052 -0.00853 167 4ZZ 0.01414 -0.00932 0.00227 0.00367 0.00541 168 4XY 0.00594 0.00900 -0.01199 -0.00173 -0.01021 169 4XZ 0.00802 0.00053 -0.00083 -0.00031 0.00918 170 4YZ 0.00264 -0.00564 0.00640 0.00112 0.01444 171 21 C 1S -0.01428 0.00000 0.00000 0.00000 0.00000 172 2S 0.03064 0.00003 0.00002 0.00000 0.00002 173 2PX 0.00381 0.00003 0.00002 -0.00003 -0.00002 174 2PY -0.00027 -0.04422 0.05377 0.20335 -0.16337 175 2PZ -0.32769 -0.00037 0.00000 0.00010 0.00003 176 3S 0.00257 -0.00029 -0.00005 0.00022 0.00007 177 3PX -0.04425 -0.00005 0.00006 0.00002 0.00004 178 3PY 0.00136 -0.36502 0.54721 0.63113 0.11083 179 3PZ -1.00531 -0.00111 0.00005 0.00025 0.00013 180 4XX 0.00115 0.00000 0.00000 0.00001 0.00001 181 4YY -0.01194 -0.00001 0.00000 0.00000 0.00000 182 4ZZ 0.01603 0.00002 0.00000 0.00000 0.00000 183 4XY 0.00002 0.00974 -0.00591 -0.00375 0.00937 184 4XZ 0.01222 0.00001 0.00000 0.00000 0.00000 185 4YZ 0.00002 -0.00299 0.00746 0.01792 -0.00608 186 22 H 1S 0.09294 0.00010 0.00001 -0.00003 -0.00003 187 2S 1.29380 0.00160 0.00003 -0.00039 -0.00018 188 23 H 1S 0.01077 0.00000 0.00000 0.00002 0.00001 189 2S -0.48389 -0.00040 0.00007 -0.00002 0.00002 66 67 68 69 70 V V V V V Eigenvalues -- 0.39523 0.42256 0.48624 0.49997 0.51479 1 1 C 1S 0.04248 -0.08694 -0.00993 0.00198 -0.00784 2 2S -0.01910 0.00603 -0.29821 0.01151 -0.12232 3 2PX 0.20516 -0.08690 -0.18506 -0.05392 -0.10108 4 2PY -0.07049 -0.19936 0.33623 0.14947 0.18179 5 2PZ -0.09445 0.00297 0.06977 0.14577 -0.01885 6 3S -0.98890 3.62223 0.27997 -0.06178 0.07692 7 3PX 1.54678 -0.82957 0.19163 0.09678 0.10586 8 3PY -0.55748 -2.74067 -0.53955 -0.23458 -0.29569 9 3PZ -0.61109 0.40191 -0.09424 -0.15069 0.06994 10 4XX 0.01243 0.00640 0.00052 0.02983 0.00039 11 4YY 0.00311 -0.02367 -0.07223 -0.01395 -0.03418 12 4ZZ -0.00949 0.00947 0.01729 0.00428 0.01364 13 4XY 0.00393 -0.00856 -0.01711 0.00697 0.01082 14 4XZ -0.00934 -0.00242 0.00857 -0.01205 0.00263 15 4YZ -0.00537 0.00373 0.01627 -0.00763 -0.01399 16 2 C 1S -0.05086 0.07524 0.01376 0.00587 0.01061 17 2S 0.02882 -0.05569 -0.02083 -0.03037 0.02607 18 2PX 0.13227 0.13321 0.08493 0.08851 -0.00704 19 2PY -0.07918 0.11169 -0.06459 0.01067 -0.01552 20 2PZ -0.25344 -0.07029 -0.08129 -0.07789 0.20440 21 3S 1.57874 -1.85088 -0.04307 -0.04063 -0.31846 22 3PX 0.86385 0.31268 -0.22124 -0.02210 -0.00730 23 3PY -0.85821 1.42751 0.27842 0.13567 0.29152 24 3PZ -1.22461 -0.17327 0.17608 0.20964 -0.33120 25 4XX -0.01457 0.00228 0.03501 0.00378 -0.02270 26 4YY 0.00501 0.00361 -0.01175 0.02525 0.03067 27 4ZZ 0.01086 -0.00946 -0.01284 -0.03559 0.00241 28 4XY 0.00895 -0.01072 -0.02495 -0.01004 -0.02863 29 4XZ 0.00564 0.00884 -0.00171 -0.01982 -0.03291 30 4YZ -0.01387 0.01239 0.02717 0.01520 -0.02446 31 3 C 1S 0.05086 -0.07524 0.01378 0.00586 0.01059 32 2S -0.02884 0.05569 -0.02094 -0.03037 0.02613 33 2PX -0.13238 -0.13329 0.08532 0.08853 -0.00722 34 2PY -0.07920 0.11173 0.06448 -0.01066 0.01557 35 2PZ 0.25333 0.06988 -0.08086 -0.07793 0.20465 36 3S -1.57858 1.85099 -0.04326 -0.04040 -0.31830 37 3PX -0.86462 -0.31286 -0.22100 -0.02225 -0.00713 38 3PY -0.85809 1.42744 -0.27867 -0.13556 -0.29130 39 3PZ 1.22394 0.17284 0.17655 0.20964 -0.33110 40 4XX 0.01458 -0.00226 0.03500 0.00379 -0.02270 41 4YY -0.00500 -0.00361 -0.01175 0.02525 0.03066 42 4ZZ -0.01088 0.00945 -0.01283 -0.03560 0.00242 43 4XY 0.00896 -0.01075 0.02496 0.01004 0.02861 44 4XZ -0.00562 -0.00883 -0.00171 -0.01981 -0.03293 45 4YZ -0.01385 0.01233 -0.02717 -0.01519 0.02449 46 4 C 1S -0.04249 0.08694 -0.00997 0.00197 -0.00782 47 2S 0.01914 -0.00614 -0.29817 0.01158 -0.12240 48 2PX -0.20499 0.08650 -0.18535 -0.05383 -0.10098 49 2PY -0.07047 -0.19949 -0.33602 -0.14945 -0.18197 50 2PZ 0.09474 -0.00362 0.06953 0.14589 -0.01895 51 3S 0.98896 -3.62217 0.28143 -0.06186 0.07572 52 3PX -1.54693 0.83039 0.19162 0.09680 0.10550 53 3PY -0.55739 -2.74053 0.54081 0.23448 0.29465 54 3PZ 0.61105 -0.39978 -0.09453 -0.15092 0.06992 55 4XX -0.01246 -0.00633 0.00053 0.02983 0.00036 56 4YY -0.00310 0.02365 -0.07227 -0.01393 -0.03415 57 4ZZ 0.00952 -0.00953 0.01731 0.00427 0.01363 58 4XY 0.00392 -0.00859 0.01714 -0.00697 -0.01082 59 4XZ 0.00930 0.00248 0.00857 -0.01205 0.00264 60 4YZ -0.00536 0.00364 -0.01620 0.00765 0.01403 61 5 H 1S 0.08734 -0.06332 -0.17240 0.02266 -0.02793 62 2S -0.56451 0.96722 0.07808 -0.02733 -0.00217 63 6 H 1S -0.08724 0.06322 -0.17243 0.02263 -0.02796 64 2S 0.56437 -0.96713 0.07845 -0.02741 -0.00233 65 7 C 1S -0.01217 -0.05476 -0.01208 0.01094 -0.00013 66 2S 0.05964 0.09657 0.04793 -0.07628 -0.07174 67 2PX -0.21387 -0.05065 -0.09982 -0.07898 -0.20185 68 2PY -0.00081 -0.02798 0.07723 0.11229 -0.21009 69 2PZ 0.07685 0.16618 0.17737 -0.09049 -0.18391 70 3S -0.22022 1.15139 -0.08302 0.09747 0.19533 71 3PX -1.08353 0.43320 0.20387 0.28725 0.30069 72 3PY 0.14045 -0.30498 -0.12886 -0.06866 0.24345 73 3PZ 0.22005 0.66188 -0.24511 -0.07987 0.36853 74 4XX 0.01261 -0.00085 -0.00823 -0.00554 -0.03005 75 4YY -0.00112 -0.00087 0.00318 -0.04177 0.02839 76 4ZZ -0.00837 0.00380 -0.01185 0.04510 -0.01321 77 4XY -0.00013 0.00369 0.01097 -0.00449 -0.00858 78 4XZ 0.00820 -0.00654 0.00534 -0.00344 -0.00984 79 4YZ -0.00512 -0.00078 0.01577 -0.02447 -0.02929 80 8 H 1S -0.01932 -0.02231 -0.09510 0.11773 0.07769 81 2S 0.08351 0.26686 0.00397 -0.22106 0.05210 82 9 C 1S 0.01219 0.05478 -0.01213 0.01094 -0.00014 83 2S -0.05962 -0.09668 0.04816 -0.07621 -0.07175 84 2PX 0.21401 0.05066 -0.10008 -0.07906 -0.20189 85 2PY -0.00074 -0.02819 -0.07746 -0.11225 0.21008 86 2PZ -0.07692 -0.16596 0.17762 -0.09046 -0.18397 87 3S 0.21966 -1.15196 -0.08297 0.09723 0.19559 88 3PX 1.08336 -0.43348 0.20531 0.28707 0.30044 89 3PY 0.14062 -0.30438 0.12864 0.06856 -0.24348 90 3PZ -0.22022 -0.66211 -0.24506 -0.08003 0.36878 91 4XX -0.01260 0.00087 -0.00829 -0.00553 -0.03005 92 4YY 0.00113 0.00082 0.00319 -0.04178 0.02838 93 4ZZ 0.00837 -0.00380 -0.01185 0.04511 -0.01321 94 4XY -0.00013 0.00370 -0.01097 0.00449 0.00859 95 4XZ -0.00820 0.00658 0.00532 -0.00344 -0.00984 96 4YZ -0.00513 -0.00080 -0.01576 0.02446 0.02929 97 10 H 1S 0.01928 0.02233 -0.09515 0.11771 0.07765 98 2S -0.08357 -0.26654 0.00394 -0.22115 0.05213 99 11 H 1S -0.01930 -0.05812 -0.02855 0.11971 0.11121 100 2S -0.22161 0.44209 -0.04188 -0.11885 -0.15906 101 12 H 1S 0.01935 0.05809 -0.02863 0.11971 0.11128 102 2S 0.22156 -0.44215 -0.04175 -0.11888 -0.15916 103 13 C 1S -0.00676 0.03427 -0.00510 -0.00198 -0.00203 104 2S -0.03927 0.02049 0.00182 -0.11693 -0.07925 105 2PX 0.01292 0.04025 -0.17489 0.18572 -0.05287 106 2PY 0.14365 -0.00820 0.14526 -0.04491 -0.32527 107 2PZ 0.16603 0.01361 0.13299 0.20065 -0.00713 108 3S 0.40284 -1.19077 0.08091 0.08923 0.15236 109 3PX 0.14405 0.09882 0.19800 -0.19967 0.14309 110 3PY 0.90634 -0.36735 -0.15956 0.09282 0.43566 111 3PZ 0.24621 1.04784 -0.19772 -0.23607 -0.08004 112 4XX 0.00083 -0.02021 -0.00265 0.01345 0.01750 113 4YY -0.00670 0.00043 0.02679 -0.02622 -0.06853 114 4ZZ 0.00300 0.02139 -0.02423 -0.02345 0.03429 115 4XY 0.00250 -0.00033 0.02000 -0.02649 0.01200 116 4XZ 0.00782 0.00945 -0.02348 0.04197 0.00471 117 4YZ 0.00489 -0.00072 0.00427 -0.01136 0.01085 118 14 H 1S -0.01917 -0.06422 0.05688 -0.08939 0.06941 119 2S 0.06983 0.04073 -0.04165 -0.00585 0.03310 120 15 H 1S 0.02427 -0.01307 -0.11605 0.20246 0.03969 121 2S -0.08978 -0.26301 0.07240 -0.09062 -0.06188 122 16 C 1S 0.00676 -0.03429 -0.00511 -0.00199 -0.00206 123 2S 0.03922 -0.02037 0.00182 -0.11689 -0.07926 124 2PX -0.01298 -0.04016 -0.17486 0.18573 -0.05290 125 2PY 0.14370 -0.00848 -0.14505 0.04485 0.32539 126 2PZ -0.16604 -0.01344 0.13304 0.20066 -0.00701 127 3S -0.40260 1.19125 0.08092 0.08927 0.15281 128 3PX -0.14385 -0.09888 0.19835 -0.19982 0.14311 129 3PY 0.90641 -0.36682 0.15996 -0.09280 -0.43580 130 3PZ -0.24645 -1.04818 -0.19812 -0.23602 -0.08080 131 4XX -0.00082 0.02022 -0.00265 0.01347 0.01751 132 4YY 0.00668 -0.00037 0.02681 -0.02623 -0.06852 133 4ZZ -0.00300 -0.02143 -0.02425 -0.02346 0.03425 134 4XY 0.00250 -0.00033 -0.01999 0.02648 -0.01203 135 4XZ -0.00782 -0.00947 -0.02346 0.04196 0.00470 136 4YZ 0.00491 -0.00071 -0.00425 0.01134 -0.01084 137 17 H 1S 0.01922 0.06423 0.05689 -0.08940 0.06946 138 2S -0.06992 -0.04060 -0.04150 -0.00589 0.03305 139 18 H 1S -0.02421 0.01300 -0.11606 0.20244 0.03969 140 2S 0.08991 0.26270 0.07204 -0.09059 -0.06180 141 19 O 1S -0.02030 -0.01321 0.00538 -0.00190 -0.00811 142 2S -0.00393 0.03929 -0.10934 0.09514 -0.03263 143 2PX 0.06778 0.12089 -0.05648 -0.09185 -0.03010 144 2PY 0.02412 -0.01057 -0.01558 0.11835 -0.06089 145 2PZ -0.12962 -0.01662 0.03920 -0.04834 -0.08521 146 3S 0.46700 0.14079 0.26999 -0.38311 0.36650 147 3PX 0.28450 0.15332 0.10192 0.02029 -0.07473 148 3PY 0.03261 0.04775 0.00094 -0.20952 0.24163 149 3PZ -0.22415 0.03149 0.01260 -0.07605 -0.08674 150 4XX -0.01017 -0.01085 -0.00675 0.04795 -0.02357 151 4YY -0.01361 0.00896 -0.02886 -0.03676 0.03037 152 4ZZ -0.02084 0.00801 -0.03893 0.04439 -0.03063 153 4XY -0.00800 -0.01170 -0.00275 0.02080 -0.00369 154 4XZ 0.00703 -0.00373 -0.01044 0.02150 -0.02389 155 4YZ -0.00302 0.01103 -0.00665 -0.01786 0.01892 156 20 O 1S 0.02029 0.01322 0.00538 -0.00191 -0.00811 157 2S 0.00398 -0.03937 -0.10923 0.09515 -0.03263 158 2PX -0.06770 -0.12091 -0.05626 -0.09186 -0.03012 159 2PY 0.02410 -0.01058 0.01558 -0.11839 0.06081 160 2PZ 0.12962 0.01668 0.03918 -0.04839 -0.08521 161 3S -0.46696 -0.14083 0.26947 -0.38319 0.36646 162 3PX -0.28437 -0.15325 0.10179 0.02036 -0.07459 163 3PY 0.03261 0.04794 -0.00086 0.20955 -0.24158 164 3PZ 0.22416 -0.03143 0.01275 -0.07608 -0.08687 165 4XX 0.01017 0.01084 -0.00679 0.04794 -0.02358 166 4YY 0.01361 -0.00900 -0.02881 -0.03677 0.03036 167 4ZZ 0.02085 -0.00801 -0.03887 0.04439 -0.03064 168 4XY -0.00800 -0.01170 0.00278 -0.02081 0.00367 169 4XZ -0.00702 0.00374 -0.01042 0.02151 -0.02386 170 4YZ -0.00302 0.01103 0.00663 0.01786 -0.01888 171 21 C 1S 0.00000 0.00000 -0.00349 0.01340 -0.00553 172 2S -0.00002 -0.00001 0.00582 -0.33642 0.17462 173 2PX -0.00003 0.00005 0.14547 -0.51510 0.09411 174 2PY -0.07292 -0.16471 0.00014 -0.00011 -0.00018 175 2PZ 0.00002 0.00004 -0.00332 0.19774 -0.33082 176 3S 0.00008 0.00012 -0.06902 0.77882 -0.46202 177 3PX 0.00001 -0.00005 -0.18220 1.04761 -0.20342 178 3PY -0.22239 0.09417 -0.00012 0.00018 0.00028 179 3PZ -0.00006 -0.00010 -0.21432 -0.33158 0.82929 180 4XX 0.00000 -0.00001 -0.03273 0.00735 0.02791 181 4YY 0.00000 0.00001 0.00663 0.02639 -0.02159 182 4ZZ 0.00000 0.00000 0.01674 -0.02164 -0.02523 183 4XY 0.00373 0.00077 0.00001 0.00001 0.00001 184 4XZ 0.00000 -0.00001 -0.00258 0.02219 -0.00464 185 4YZ 0.00410 -0.01371 0.00001 0.00000 -0.00001 186 22 H 1S 0.00001 0.00001 0.07940 0.01264 -0.14558 187 2S -0.00001 0.00000 0.19772 -0.17313 -0.19350 188 23 H 1S 0.00001 -0.00004 -0.09590 0.15827 0.03271 189 2S -0.00003 -0.00003 0.01097 0.14716 0.10000 71 72 73 74 75 V V V V V Eigenvalues -- 0.53132 0.54809 0.55661 0.56264 0.59282 1 1 C 1S 0.00292 0.01536 -0.00700 0.00370 0.00560 2 2S 0.22478 0.01359 0.19056 -0.12017 0.06113 3 2PX -0.05634 0.01776 -0.01989 0.19920 0.16082 4 2PY 0.06670 0.00615 0.09507 -0.10852 0.06048 5 2PZ -0.00671 0.01089 0.33580 0.37133 0.22480 6 3S -0.42574 -0.42688 -0.38459 0.23879 -0.15451 7 3PX 0.06162 0.24961 0.14085 -0.11395 -0.17838 8 3PY -0.15900 0.21144 -0.17319 0.19913 -0.09120 9 3PZ -0.05089 -0.14810 -0.29784 -0.35512 -0.19187 10 4XX 0.03421 0.00706 0.00907 -0.01294 0.01576 11 4YY 0.02173 0.00186 0.01466 -0.00421 0.00138 12 4ZZ -0.00601 0.00141 -0.00083 -0.00367 0.00195 13 4XY 0.01547 0.00181 -0.02785 -0.03037 0.04173 14 4XZ -0.02483 -0.00774 -0.00716 0.02498 -0.02020 15 4YZ 0.00046 0.00059 -0.01532 -0.01393 -0.04132 16 2 C 1S -0.00585 -0.01594 0.00227 -0.01044 0.02595 17 2S -0.00064 0.05489 -0.08677 0.12944 -0.23940 18 2PX 0.05540 0.02818 0.23904 -0.19930 0.15428 19 2PY 0.11872 -0.08336 0.10721 -0.15939 0.20761 20 2PZ -0.19649 0.05466 0.09767 -0.01396 -0.06279 21 3S 0.10376 0.18078 0.47907 -0.40715 0.69487 22 3PX 0.06686 0.08085 -0.22539 0.37452 -0.28498 23 3PY -0.23763 -0.09988 -0.47330 0.31997 -0.32062 24 3PZ 0.13281 0.04013 -0.16067 0.16743 0.17958 25 4XX 0.00349 0.00362 0.00625 0.01653 -0.02996 26 4YY 0.02953 -0.00568 -0.04157 -0.01774 0.04486 27 4ZZ -0.03671 0.00043 0.03314 0.00909 -0.01375 28 4XY -0.00298 -0.00896 -0.03446 0.00875 0.00111 29 4XZ -0.01415 0.00000 -0.02458 -0.00863 0.02246 30 4YZ 0.02994 0.00149 -0.01227 -0.01361 -0.01564 31 3 C 1S -0.00584 0.01593 0.00222 -0.01049 0.02602 32 2S -0.00066 -0.05485 -0.08651 0.12969 -0.23959 33 2PX 0.05547 -0.02807 0.23882 -0.19941 0.15608 34 2PY -0.11875 -0.08339 -0.10694 0.15971 -0.20792 35 2PZ -0.19676 -0.05478 0.09775 -0.01370 -0.06376 36 3S 0.10364 -0.18047 0.47921 -0.40722 0.69534 37 3PX 0.06694 -0.08063 -0.22504 0.37457 -0.28737 38 3PY 0.23756 -0.09934 0.47352 -0.31999 0.32100 39 3PZ 0.13277 -0.03986 -0.16075 0.16780 0.17873 40 4XX 0.00352 -0.00356 0.00627 0.01650 -0.02985 41 4YY 0.02953 0.00561 -0.04160 -0.01776 0.04482 42 4ZZ -0.03674 -0.00040 0.03316 0.00915 -0.01375 43 4XY 0.00303 -0.00892 0.03439 -0.00881 -0.00133 44 4XZ -0.01413 -0.00003 -0.02457 -0.00862 0.02259 45 4YZ -0.02996 0.00150 0.01232 0.01365 0.01553 46 4 C 1S 0.00292 -0.01536 -0.00696 0.00370 0.00573 47 2S 0.22482 -0.01334 0.19060 -0.12006 0.06094 48 2PX -0.05634 -0.01740 -0.01934 0.19962 0.16153 49 2PY -0.06657 0.00612 -0.09544 0.10828 -0.06223 50 2PZ -0.00626 -0.00963 0.33563 0.37067 0.22410 51 3S -0.42532 0.42636 -0.38591 0.23833 -0.15211 52 3PX 0.06207 -0.24976 0.14010 -0.11492 -0.18265 53 3PY 0.15951 0.21158 0.17227 -0.19966 0.09417 54 3PZ -0.05128 0.14670 -0.29743 -0.35441 -0.18993 55 4XX 0.03422 -0.00708 0.00906 -0.01293 0.01568 56 4YY 0.02170 -0.00183 0.01482 -0.00406 0.00195 57 4ZZ -0.00599 -0.00139 -0.00090 -0.00374 0.00178 58 4XY -0.01547 0.00189 0.02782 0.03035 -0.04173 59 4XZ -0.02484 0.00772 -0.00718 0.02498 -0.02045 60 4YZ -0.00049 0.00065 0.01531 0.01395 0.04131 61 5 H 1S 0.13451 0.02760 -0.02239 -0.15968 0.25828 62 2S 0.01863 -0.17545 0.06001 -0.04495 -0.08710 63 6 H 1S 0.13456 -0.02774 -0.02234 -0.15972 0.25923 64 2S 0.01863 0.17553 0.05971 -0.04506 -0.08528 65 7 C 1S 0.00127 0.02850 -0.00133 -0.00612 -0.01791 66 2S -0.07332 -0.11427 0.04391 -0.01661 0.16585 67 2PX 0.12335 0.01126 0.06811 -0.31642 -0.06028 68 2PY -0.01992 0.22857 -0.27861 0.13903 0.25892 69 2PZ -0.11571 -0.05331 -0.04315 -0.00706 0.22282 70 3S 0.05197 -0.09689 -0.05031 0.15741 -0.46079 71 3PX -0.19614 0.24582 -0.17806 0.43880 -0.07236 72 3PY -0.06105 -0.10477 0.47715 -0.20671 -0.29295 73 3PZ 0.23851 -0.04279 0.00944 0.05014 -0.32276 74 4XX -0.01318 -0.00307 -0.01204 0.00579 -0.00336 75 4YY -0.00873 0.01605 0.06321 -0.02486 -0.00095 76 4ZZ 0.00737 -0.00560 -0.03723 0.00295 -0.00417 77 4XY -0.02968 0.01447 -0.01054 0.04362 -0.02821 78 4XZ 0.01324 -0.01009 -0.04540 0.02226 -0.01374 79 4YZ -0.01499 -0.00796 -0.00381 0.02627 -0.01353 80 8 H 1S 0.15691 0.03338 -0.06941 -0.10679 -0.04934 81 2S 0.08056 -0.02759 -0.01987 0.07974 -0.01493 82 9 C 1S 0.00130 -0.02851 -0.00127 -0.00607 -0.01796 83 2S -0.07340 0.11434 0.04358 -0.01689 0.16576 84 2PX 0.12354 -0.01138 0.06839 -0.31653 -0.05686 85 2PY 0.01989 0.22871 0.27831 -0.13962 -0.25765 86 2PZ -0.11578 0.05330 -0.04341 -0.00717 0.22242 87 3S 0.05178 0.09704 -0.05009 0.15783 -0.46139 88 3PX -0.19643 -0.24590 -0.17922 0.43919 -0.08280 89 3PY 0.06080 -0.10508 -0.47712 0.20737 0.29024 90 3PZ 0.23843 0.04280 0.00976 0.05036 -0.32208 91 4XX -0.01316 0.00308 -0.01198 0.00579 -0.00311 92 4YY -0.00873 -0.01599 0.06323 -0.02481 -0.00107 93 4ZZ 0.00737 0.00555 -0.03724 0.00293 -0.00412 94 4XY 0.02966 0.01445 0.01051 -0.04364 0.02827 95 4XZ 0.01323 0.01007 -0.04540 0.02225 -0.01390 96 4YZ 0.01499 -0.00801 0.00382 -0.02626 0.01356 97 10 H 1S 0.15692 -0.03366 -0.06938 -0.10675 -0.04936 98 2S 0.08045 0.02772 -0.01989 0.07987 -0.01582 99 11 H 1S 0.08343 0.02233 -0.13041 -0.11177 0.28008 100 2S -0.04586 -0.09854 0.25490 -0.00769 -0.07762 101 12 H 1S 0.08339 -0.02266 -0.13024 -0.11163 0.28020 102 2S -0.04585 0.09896 0.25460 -0.00797 -0.07784 103 13 C 1S 0.00791 -0.00548 -0.00166 0.00118 -0.00780 104 2S -0.00155 0.01461 0.10464 -0.02966 0.08143 105 2PX 0.07053 0.05348 0.03500 0.11193 -0.05469 106 2PY 0.28267 0.05805 0.12401 0.05560 -0.17337 107 2PZ 0.10635 -0.10936 -0.30999 0.00871 -0.22492 108 3S 0.02815 -0.01426 -0.08004 0.02876 -0.41341 109 3PX -0.07100 0.12342 -0.00957 -0.14385 0.07572 110 3PY -0.42768 -0.01543 -0.24288 0.02521 0.25302 111 3PZ -0.11902 -0.09703 0.43173 -0.09861 0.27617 112 4XX -0.00644 0.01077 -0.03591 -0.02117 0.01287 113 4YY 0.04689 -0.00610 0.04332 -0.00075 -0.01365 114 4ZZ -0.03172 -0.01096 0.00996 0.01284 -0.01045 115 4XY -0.00830 0.00247 -0.01673 -0.02441 0.00584 116 4XZ 0.02597 -0.00614 0.02510 0.02759 -0.01254 117 4YZ -0.03229 -0.00059 0.00481 0.01558 -0.05454 118 14 H 1S -0.04195 0.05820 -0.19615 -0.11138 0.10629 119 2S 0.05582 0.20409 0.07104 0.15282 -0.01569 120 15 H 1S 0.10114 -0.02011 0.02325 0.07236 0.06005 121 2S -0.05368 -0.01209 -0.06765 -0.00722 0.01495 122 16 C 1S 0.00793 0.00549 -0.00168 0.00114 -0.00773 123 2S -0.00148 -0.01447 0.10460 -0.02977 0.08097 124 2PX 0.07059 -0.05330 0.03491 0.11186 -0.05482 125 2PY -0.28281 0.05747 -0.12411 -0.05556 0.17359 126 2PZ 0.10615 0.10902 -0.31006 0.00872 -0.22508 127 3S 0.02754 0.01404 -0.07967 0.02958 -0.41286 128 3PX -0.07111 -0.12357 -0.00897 -0.14330 0.07695 129 3PY 0.42799 -0.01460 0.24254 -0.02577 -0.25382 130 3PZ -0.11806 0.09738 0.43102 -0.10007 0.27794 131 4XX -0.00644 -0.01086 -0.03587 -0.02112 0.01269 132 4YY 0.04688 0.00622 0.04330 -0.00076 -0.01361 133 4ZZ -0.03169 0.01094 0.00989 0.01274 -0.01033 134 4XY 0.00833 0.00253 0.01675 0.02441 -0.00587 135 4XZ 0.02596 0.00621 0.02510 0.02760 -0.01258 136 4YZ 0.03227 -0.00059 -0.00482 -0.01558 0.05454 137 17 H 1S -0.04197 -0.05862 -0.19603 -0.11124 0.10646 138 2S 0.05576 -0.20363 0.07155 0.15350 -0.01485 139 18 H 1S 0.10106 0.02024 0.02329 0.07250 0.05961 140 2S -0.05379 0.01208 -0.06758 -0.00704 0.01410 141 19 O 1S -0.00615 0.00515 0.00033 0.00015 0.01117 142 2S -0.08337 -0.10642 0.01330 -0.13112 -0.05159 143 2PX 0.03540 -0.00218 0.00200 -0.08400 -0.01029 144 2PY -0.07331 -0.22528 0.12261 -0.13728 -0.08251 145 2PZ -0.12897 -0.04091 -0.00072 -0.06726 0.06619 146 3S 0.45824 0.52012 -0.15018 0.52530 0.12089 147 3PX -0.05482 -0.23136 -0.05908 0.04695 0.03767 148 3PY 0.21264 0.12542 0.02521 0.13982 -0.00070 149 3PZ -0.01501 0.21288 0.03290 -0.03169 0.01351 150 4XX -0.05106 -0.01928 -0.00905 -0.02144 0.02816 151 4YY 0.02453 0.00507 0.00337 -0.01569 -0.01132 152 4ZZ -0.03751 -0.02001 -0.00252 -0.04110 -0.01118 153 4XY -0.02059 -0.05273 -0.00787 0.00727 -0.00435 154 4XZ -0.00025 -0.03334 0.01185 -0.03433 -0.02297 155 4YZ 0.02344 0.05230 -0.00056 0.00403 0.00408 156 20 O 1S -0.00615 -0.00515 0.00033 0.00015 0.01108 157 2S -0.08345 0.10615 0.01306 -0.13135 -0.05150 158 2PX 0.03539 0.00211 0.00186 -0.08404 -0.01076 159 2PY 0.07355 -0.22521 -0.12218 0.13762 0.08353 160 2PZ -0.12895 0.04073 -0.00082 -0.06738 0.06638 161 3S 0.45883 -0.51925 -0.14854 0.52629 0.12524 162 3PX -0.05496 0.23130 -0.05912 0.04666 0.03929 163 3PY -0.21274 0.12506 -0.02551 -0.14007 0.00002 164 3PZ -0.01496 -0.21280 0.03305 -0.03136 0.01233 165 4XX -0.05105 0.01918 -0.00904 -0.02150 0.02852 166 4YY 0.02454 -0.00509 0.00334 -0.01569 -0.01140 167 4ZZ -0.03754 0.01993 -0.00261 -0.04116 -0.01121 168 4XY 0.02063 -0.05271 0.00792 -0.00719 0.00422 169 4XZ -0.00030 0.03330 0.01177 -0.03436 -0.02339 170 4YZ -0.02346 0.05227 0.00049 -0.00410 -0.00399 171 21 C 1S -0.01094 -0.00002 0.00726 -0.01937 -0.01534 172 2S 0.21312 0.00018 -0.03948 0.13149 0.08705 173 2PX 0.27896 0.00022 -0.03793 0.12925 0.13801 174 2PY 0.00041 -0.90038 0.00067 0.00071 0.00016 175 2PZ -0.43590 -0.00030 0.09259 -0.22505 -0.00838 176 3S -0.45695 -0.00031 -0.02785 -0.14910 -0.04445 177 3PX -0.73405 -0.00049 0.05833 -0.19163 -0.17296 178 3PY -0.00070 1.59155 -0.00116 -0.00129 0.00011 179 3PZ 1.10294 0.00085 -0.10640 0.58064 -0.07530 180 4XX 0.03061 0.00001 -0.01386 0.01718 -0.03280 181 4YY -0.04331 -0.00001 0.01424 -0.01777 0.00784 182 4ZZ -0.01628 -0.00003 0.00697 -0.03153 0.00802 183 4XY -0.00003 0.05008 -0.00005 -0.00004 -0.00011 184 4XZ -0.02567 -0.00001 -0.00974 0.01067 0.00341 185 4YZ 0.00002 -0.04898 0.00003 0.00004 0.00004 186 22 H 1S -0.21598 -0.00017 0.04282 -0.15652 0.01499 187 2S -0.27564 -0.00030 -0.01208 -0.24030 0.05640 188 23 H 1S -0.05435 -0.00007 -0.02683 0.02028 -0.11799 189 2S -0.09604 -0.00002 0.06720 0.01314 0.02137 76 77 78 79 80 V V V V V Eigenvalues -- 0.59884 0.60435 0.62275 0.63953 0.64070 1 1 C 1S 0.02046 -0.00928 -0.00849 -0.00320 -0.02956 2 2S -0.02751 0.03013 0.11512 -0.06190 0.00301 3 2PX -0.02966 -0.16669 -0.29367 0.00897 -0.19779 4 2PY 0.23590 -0.02666 0.08515 -0.17216 0.12773 5 2PZ -0.13836 -0.32231 -0.16366 -0.22323 0.12461 6 3S 0.26698 0.22030 -0.40928 0.16346 -0.15221 7 3PX -0.34830 0.11494 0.58227 0.11845 0.29132 8 3PY -0.39319 -0.22749 -0.09319 -0.00200 -0.14029 9 3PZ 0.24560 0.37508 0.12999 0.13870 -0.28546 10 4XX -0.00199 0.01589 0.03295 0.00142 -0.06105 11 4YY 0.06736 -0.00621 0.00807 -0.04184 -0.00126 12 4ZZ -0.02612 -0.00755 -0.03770 0.01935 0.02303 13 4XY -0.00535 -0.00081 0.03084 0.00752 -0.01240 14 4XZ -0.03048 0.01296 0.05848 -0.00662 0.02691 15 4YZ 0.00398 -0.01067 0.00838 -0.00439 0.00492 16 2 C 1S 0.01369 0.00900 0.01268 -0.01778 0.03093 17 2S -0.08060 0.04613 -0.14256 0.21745 -0.24076 18 2PX 0.31809 -0.27234 -0.24318 -0.13408 -0.17117 19 2PY 0.08761 -0.05485 0.13359 -0.20153 0.07941 20 2PZ -0.15123 -0.34986 -0.14606 0.13814 -0.00477 21 3S 0.27499 -0.40740 0.60787 -0.99416 0.82687 22 3PX -0.42192 0.48490 0.44952 0.42353 0.36973 23 3PY -0.15945 0.38938 -0.46570 0.64133 -0.13012 24 3PZ -0.07714 0.29295 0.14701 -0.60183 0.01026 25 4XX 0.01636 -0.00092 -0.01991 0.00814 0.04202 26 4YY -0.00645 0.00682 -0.01295 0.01083 -0.03844 27 4ZZ -0.00339 -0.00376 0.04077 -0.03091 0.01006 28 4XY 0.02653 0.00541 0.00020 0.00746 0.02043 29 4XZ 0.01234 -0.00257 -0.03768 0.01501 0.00289 30 4YZ 0.02482 0.01712 0.00310 0.04440 -0.00231 31 3 C 1S -0.01349 -0.00901 0.01269 0.01857 0.03048 32 2S 0.07862 -0.04597 -0.14288 -0.22372 -0.23528 33 2PX -0.31725 0.27198 -0.24243 0.12875 -0.17414 34 2PY 0.08591 -0.05476 -0.13381 -0.20403 -0.07435 35 2PZ 0.15053 0.34988 -0.14643 -0.13856 -0.00096 36 3S -0.26875 0.40663 0.60934 1.01559 0.80187 37 3PX 0.42046 -0.48417 0.44918 -0.41191 0.37914 38 3PY -0.15618 0.38899 0.46642 0.64604 0.11415 39 3PZ 0.07863 -0.29301 0.14591 0.60213 -0.00503 40 4XX -0.01662 0.00090 -0.01981 -0.00717 0.04214 41 4YY 0.00670 -0.00684 -0.01297 -0.01171 -0.03814 42 4ZZ 0.00342 0.00381 0.04064 0.03116 0.00935 43 4XY 0.02650 0.00538 -0.00017 0.00696 -0.02064 44 4XZ -0.01228 0.00257 -0.03771 -0.01497 0.00327 45 4YZ 0.02490 0.01714 -0.00332 0.04447 0.00121 46 4 C 1S -0.02045 0.00924 -0.00848 0.00242 -0.02961 47 2S 0.02842 -0.02998 0.11495 0.06233 0.00143 48 2PX 0.03016 0.16698 -0.29493 -0.01414 -0.19791 49 2PY 0.23538 -0.02673 -0.08483 -0.17558 -0.12348 50 2PZ 0.13918 0.32216 -0.16422 0.22626 0.11794 51 3S -0.26904 -0.22057 -0.40987 -0.16894 -0.14797 52 3PX 0.34812 -0.11540 0.58567 -0.11023 0.29433 53 3PY -0.39254 -0.22727 0.09292 0.00200 0.14004 54 3PZ -0.24618 -0.37463 0.12937 -0.14596 -0.27996 55 4XX 0.00224 -0.01586 0.03295 -0.00295 -0.06093 56 4YY -0.06729 0.00619 0.00793 0.04180 -0.00227 57 4ZZ 0.02600 0.00756 -0.03768 -0.01875 0.02345 58 4XY -0.00570 -0.00077 -0.03076 0.00769 0.01222 59 4XZ 0.03051 -0.01290 0.05848 0.00737 0.02677 60 4YZ 0.00419 -0.01070 -0.00842 -0.00446 -0.00477 61 5 H 1S 0.14282 -0.02623 -0.04703 -0.06867 -0.26471 62 2S 0.22273 0.06853 -0.14396 -0.09504 0.01751 63 6 H 1S -0.14123 0.02609 -0.04732 0.06208 -0.26608 64 2S -0.22332 -0.06823 -0.14439 0.09522 0.01507 65 7 C 1S -0.01085 0.01793 0.00127 0.00713 -0.01352 66 2S -0.00100 -0.36385 0.11406 -0.09786 -0.09098 67 2PX 0.51438 0.05977 -0.22051 0.05554 0.45529 68 2PY -0.18258 0.39040 0.07661 -0.18982 0.17280 69 2PZ -0.02250 -0.01566 0.05523 -0.12411 0.00018 70 3S -0.15535 1.76753 -0.28718 0.27156 0.22961 71 3PX -1.42374 -0.14227 0.47689 -0.37509 -0.73178 72 3PY 0.36479 -1.19492 -0.16592 0.50138 -0.20908 73 3PZ -0.00962 0.43929 0.01041 0.25970 -0.00198 74 4XX 0.02322 -0.00088 -0.01793 0.02781 0.00583 75 4YY -0.01779 0.03388 -0.00673 -0.02101 -0.03534 76 4ZZ 0.00877 -0.01947 0.01582 0.01081 0.01318 77 4XY -0.01128 -0.00254 0.02872 -0.00783 -0.02285 78 4XZ -0.02756 0.03291 0.00868 0.02816 0.01141 79 4YZ -0.00467 0.00968 -0.01716 -0.00025 0.02663 80 8 H 1S 0.01546 0.13690 0.15053 -0.03541 -0.08094 81 2S -0.15780 0.25827 0.10265 -0.15295 -0.03085 82 9 C 1S 0.01072 -0.01793 0.00125 -0.00744 -0.01335 83 2S 0.00224 0.36370 0.11389 0.09573 -0.09314 84 2PX -0.51509 -0.05992 -0.21924 -0.04451 0.45635 85 2PY -0.18446 0.39048 -0.07577 -0.19388 -0.16781 86 2PZ 0.02405 0.01560 0.05506 0.12401 -0.00263 87 3S 0.15163 -1.76690 -0.28799 -0.26526 0.23486 88 3PX 1.42377 0.14255 0.47366 0.35726 -0.73992 89 3PY 0.36709 -1.19504 0.16404 0.50585 0.19613 90 3PZ 0.00760 -0.43896 0.00976 -0.25893 0.00363 91 4XX -0.02329 0.00092 -0.01794 -0.02762 0.00649 92 4YY 0.01777 -0.03390 -0.00682 0.02016 -0.03586 93 4ZZ -0.00879 0.01944 0.01588 -0.01048 0.01343 94 4XY -0.01111 -0.00258 -0.02868 -0.00728 0.02304 95 4XZ 0.02746 -0.03289 0.00865 -0.02783 0.01208 96 4YZ -0.00454 0.00967 0.01716 -0.00084 -0.02660 97 10 H 1S -0.01550 -0.13690 0.15065 0.03388 -0.08183 98 2S 0.15793 -0.25809 0.10150 0.15227 -0.03477 99 11 H 1S 0.00162 -0.04193 0.03420 0.05680 -0.00370 100 2S -0.04221 0.10437 0.19770 0.20275 0.08126 101 12 H 1S 0.00028 0.04179 0.03429 -0.05651 -0.00231 102 2S 0.04216 -0.10442 0.19766 -0.20034 0.08626 103 13 C 1S 0.01464 0.01587 -0.01198 -0.02916 -0.01214 104 2S -0.09144 -0.14246 0.11426 0.35992 0.02712 105 2PX -0.02521 -0.03144 0.14901 0.02708 0.09365 106 2PY -0.06698 -0.17616 0.02575 0.33805 -0.24551 107 2PZ -0.01678 -0.07242 -0.36422 -0.44890 -0.10858 108 3S 0.18418 0.31574 -0.05239 -1.34586 -0.25247 109 3PX 0.17748 -0.00322 -0.26474 -0.06710 -0.15836 110 3PY 0.15114 0.32934 -0.22957 -0.83093 0.39802 111 3PZ 0.23602 0.29382 0.69450 1.47466 0.11536 112 4XX -0.02902 -0.04017 -0.03244 0.00922 0.02502 113 4YY 0.00662 0.01794 0.04349 -0.02899 -0.03249 114 4ZZ 0.02457 0.01440 0.00058 0.01322 -0.01139 115 4XY 0.00323 0.00027 -0.00933 0.00051 -0.01883 116 4XZ -0.00875 -0.00263 0.01080 0.01184 0.02036 117 4YZ 0.00025 0.00953 -0.02300 -0.00925 -0.00122 118 14 H 1S 0.02995 -0.05125 -0.17735 -0.17394 -0.04068 119 2S 0.12426 -0.00235 -0.15984 -0.26977 0.05186 120 15 H 1S -0.06774 0.04130 -0.09850 -0.07222 0.06249 121 2S -0.12455 0.09716 -0.16435 -0.32509 -0.00483 122 16 C 1S -0.01471 -0.01586 -0.01194 0.02884 -0.01289 123 2S 0.09233 0.14243 0.11458 -0.35895 0.03601 124 2PX 0.02538 0.03156 0.14891 -0.02446 0.09422 125 2PY -0.06599 -0.17627 -0.02613 0.34389 0.23697 126 2PZ 0.01428 0.07220 -0.36534 0.44533 -0.11946 127 3S -0.18716 -0.31537 -0.05375 1.33914 -0.28569 128 3PX -0.17774 0.00292 -0.26448 0.06221 -0.15984 129 3PY 0.15015 0.32954 0.23072 -0.83988 -0.37737 130 3PZ -0.23232 -0.29357 0.69842 -1.46992 0.15109 131 4XX 0.02902 0.04013 -0.03252 -0.00867 0.02528 132 4YY -0.00658 -0.01793 0.04346 0.02827 -0.03322 133 4ZZ -0.02463 -0.01437 0.00075 -0.01350 -0.01111 134 4XY 0.00324 0.00030 0.00935 0.00103 0.01879 135 4XZ 0.00871 0.00263 0.01076 -0.01133 0.02068 136 4YZ 0.00066 0.00953 0.02302 -0.00909 0.00146 137 17 H 1S -0.02986 0.05101 -0.17748 0.17265 -0.04502 138 2S -0.12459 0.00226 -0.16045 0.27063 0.04545 139 18 H 1S 0.06806 -0.04130 -0.09888 0.07372 0.06080 140 2S 0.12417 -0.09723 -0.16515 0.32442 -0.01290 141 19 O 1S -0.01055 0.00167 -0.00859 -0.00400 0.00329 142 2S 0.02975 -0.08388 0.07369 0.02459 -0.02445 143 2PX -0.05608 -0.05861 -0.04710 -0.01676 0.09016 144 2PY -0.14306 0.02449 -0.12509 -0.03641 0.02048 145 2PZ 0.04011 0.00939 0.01254 0.00430 -0.01608 146 3S 0.51753 0.28356 0.15091 0.16988 -0.16764 147 3PX 0.19373 0.08902 0.11639 0.13309 -0.09435 148 3PY 0.08898 0.11179 0.06874 0.00230 -0.07311 149 3PZ -0.16117 -0.01393 -0.08199 -0.08321 0.08536 150 4XX 0.05119 -0.01166 0.04888 0.04486 -0.04306 151 4YY -0.00509 -0.00675 0.01404 -0.00469 -0.00011 152 4ZZ 0.00510 -0.03574 0.01156 -0.00884 0.00879 153 4XY 0.01999 0.02536 0.01809 0.00817 -0.01080 154 4XZ -0.06082 -0.00202 -0.02601 -0.01377 0.02912 155 4YZ -0.01488 -0.01373 0.00250 -0.00756 0.00910 156 20 O 1S 0.01062 -0.00167 -0.00860 0.00407 0.00319 157 2S -0.03007 0.08390 0.07399 -0.02479 -0.02380 158 2PX 0.05594 0.05863 -0.04711 0.01914 0.08975 159 2PY -0.14235 0.02453 0.12543 -0.03665 -0.01955 160 2PZ -0.03969 -0.00937 0.01283 -0.00449 -0.01606 161 3S -0.51635 -0.28365 0.15129 -0.17468 -0.16382 162 3PX -0.19329 -0.08913 0.11664 -0.13552 -0.09128 163 3PY 0.08890 0.11176 -0.06883 0.00397 0.07308 164 3PZ 0.16116 0.01393 -0.08253 0.08526 0.08348 165 4XX -0.05093 0.01165 0.04910 -0.04581 -0.04196 166 4YY 0.00502 0.00677 0.01409 0.00481 -0.00023 167 4ZZ -0.00519 0.03575 0.01164 0.00917 0.00860 168 4XY 0.01999 0.02534 -0.01816 0.00841 0.01063 169 4XZ 0.06063 0.00201 -0.02619 0.01446 0.02879 170 4YZ -0.01492 -0.01373 -0.00244 -0.00780 -0.00894 171 21 C 1S -0.00006 0.00000 0.00172 -0.00009 -0.00798 172 2S 0.00040 0.00001 0.11162 -0.00031 -0.04048 173 2PX 0.00048 0.00000 -0.03314 0.00068 0.05397 174 2PY -0.02305 0.08409 -0.00014 0.06330 -0.00067 175 2PZ -0.00002 0.00002 -0.01300 0.00007 -0.00564 176 3S -0.00023 -0.00004 -0.19743 0.00187 0.19001 177 3PX -0.00051 0.00000 0.27337 -0.00479 -0.39672 178 3PY -0.05532 -0.08605 0.00042 -0.21887 0.00243 179 3PZ -0.00026 0.00003 -0.13671 0.00408 0.37364 180 4XX -0.00010 0.00002 0.00888 0.00038 0.03001 181 4YY 0.00003 -0.00001 -0.00014 -0.00017 -0.01399 182 4ZZ 0.00002 -0.00001 0.00670 -0.00034 -0.03003 183 4XY 0.02917 0.00685 -0.00004 0.02018 -0.00024 184 4XZ 0.00003 0.00001 0.03741 -0.00047 -0.04129 185 4YZ -0.01315 0.00512 0.00001 0.00640 -0.00007 186 22 H 1S 0.00007 -0.00002 0.12421 -0.00309 -0.26808 187 2S 0.00012 -0.00003 0.05331 -0.00148 -0.14633 188 23 H 1S -0.00036 0.00005 0.12913 -0.00074 -0.07055 189 2S 0.00013 -0.00004 0.11535 -0.00278 -0.22543 81 82 83 84 85 V V V V V Eigenvalues -- 0.66156 0.67636 0.67882 0.71030 0.71288 1 1 C 1S -0.01114 -0.01608 0.05349 0.00111 -0.03450 2 2S 0.02930 -0.14240 -0.20613 -0.04216 0.06847 3 2PX 0.02572 0.05515 0.22067 0.13605 0.29754 4 2PY 0.11714 -0.14407 0.03252 0.00639 -0.15206 5 2PZ 0.25220 -0.23138 0.12995 0.06171 0.46006 6 3S -0.69057 0.32175 0.35542 0.35465 0.09394 7 3PX 0.21275 -0.18542 -0.43578 -0.56534 -0.53165 8 3PY -0.28356 0.13446 0.44014 -0.03030 -0.41426 9 3PZ -0.54674 0.40937 -0.18707 -0.13557 -1.12530 10 4XX -0.04906 -0.01022 0.03372 -0.00155 -0.03263 11 4YY -0.00976 -0.03588 0.01760 -0.00949 -0.03369 12 4ZZ 0.03786 -0.00309 -0.01979 0.01601 0.03688 13 4XY 0.04641 -0.00466 -0.00484 -0.02506 0.00634 14 4XZ 0.00218 0.02086 -0.04947 -0.03251 0.00391 15 4YZ -0.04282 -0.00235 0.00786 0.01102 0.01083 16 2 C 1S -0.00581 -0.02101 -0.01920 0.00536 0.00358 17 2S -0.00669 0.07168 0.21992 0.07152 -0.00186 18 2PX -0.48922 -0.09786 0.31213 -0.05459 -0.23314 19 2PY 0.16103 0.08708 -0.23346 -0.08589 0.05126 20 2PZ 0.05556 -0.02878 -0.20677 -0.62042 -0.07910 21 3S 0.00793 -0.46751 -1.27255 -0.33576 -0.05917 22 3PX 1.27416 0.16493 -0.51758 0.15941 0.90661 23 3PY -0.52901 -0.27746 0.75474 0.35788 0.01328 24 3PZ -0.07820 0.18466 0.47030 1.67760 -0.03501 25 4XX -0.01148 -0.02644 0.01017 -0.00424 0.01904 26 4YY 0.04407 -0.00690 0.00944 -0.02105 -0.00137 27 4ZZ -0.03962 0.01818 -0.03950 0.03407 -0.01768 28 4XY -0.01254 0.00103 -0.00211 -0.01697 0.01047 29 4XZ -0.00213 0.01285 -0.00657 0.01315 0.02322 30 4YZ 0.00076 -0.01019 0.00547 -0.00408 0.00421 31 3 C 1S -0.00584 0.02104 0.01918 0.00540 -0.00361 32 2S -0.00583 -0.07167 -0.21992 0.07179 0.00233 33 2PX -0.48968 0.09775 -0.31206 -0.05666 0.23381 34 2PY -0.16016 0.08722 -0.23358 0.08563 0.05137 35 2PZ 0.05576 0.02849 0.20710 -0.62087 0.07458 36 3S 0.00314 0.46729 1.27289 -0.33847 0.05760 37 3PX 1.27500 -0.16469 0.51750 0.16550 -0.90858 38 3PY 0.52563 -0.27813 0.75553 -0.35909 0.01314 39 3PZ -0.07811 -0.18386 -0.47114 1.67773 0.04689 40 4XX -0.01153 0.02647 -0.01018 -0.00420 -0.01916 41 4YY 0.04411 0.00683 -0.00937 -0.02104 0.00138 42 4ZZ -0.03959 -0.01813 0.03943 0.03405 0.01778 43 4XY 0.01246 0.00103 -0.00211 0.01684 0.01061 44 4XZ -0.00207 -0.01282 0.00653 0.01341 -0.02318 45 4YZ -0.00074 -0.01017 0.00546 0.00411 0.00428 46 4 C 1S -0.01113 0.01605 -0.05345 0.00081 0.03463 47 2S 0.02912 0.14241 0.20620 -0.04178 -0.06892 48 2PX 0.02669 -0.05496 -0.22093 0.13870 -0.29645 49 2PY -0.11730 -0.14421 0.03269 -0.00552 -0.15126 50 2PZ 0.25141 0.23152 -0.13006 0.06429 -0.45941 51 3S -0.68776 -0.32173 -0.35561 0.35822 -0.08946 52 3PX 0.20901 0.18484 0.43654 -0.57251 0.52809 53 3PY 0.28516 0.13483 0.43971 0.03522 -0.41639 54 3PZ -0.54449 -0.40937 0.18690 -0.14094 1.12439 55 4XX -0.04904 0.01020 -0.03372 -0.00181 0.03269 56 4YY -0.00963 0.03585 -0.01756 -0.00967 0.03374 57 4ZZ 0.03783 0.00313 0.01978 0.01627 -0.03688 58 4XY -0.04648 -0.00459 -0.00491 0.02495 0.00641 59 4XZ 0.00213 -0.02084 0.04943 -0.03247 -0.00428 60 4YZ 0.04288 -0.00237 0.00788 -0.01103 0.01081 61 5 H 1S 0.01103 -0.09563 0.14872 0.05670 -0.14648 62 2S -0.13825 0.09135 -0.23469 0.20138 0.20303 63 6 H 1S 0.01131 0.09552 -0.14859 0.05585 0.14725 64 2S -0.13714 -0.09096 0.23422 0.20447 -0.20252 65 7 C 1S 0.01243 -0.00635 0.01663 0.01041 -0.01229 66 2S -0.04225 0.05344 -0.06330 -0.08586 -0.12035 67 2PX 0.01303 -0.13415 -0.24383 0.00379 0.21751 68 2PY -0.22657 -0.36955 0.06717 -0.20362 0.12037 69 2PZ -0.10293 -0.11654 -0.02652 -0.04374 -0.14806 70 3S 0.79355 -0.57565 0.14011 0.89284 1.12184 71 3PX -0.13764 0.27346 1.02219 0.28127 -1.17225 72 3PY 0.65489 1.18393 -0.25610 0.48586 -0.15773 73 3PZ 0.42231 0.20655 -0.13492 0.13871 0.75676 74 4XX 0.03246 0.03766 -0.01631 0.03521 0.04574 75 4YY 0.02407 -0.03171 0.00271 0.01589 0.00809 76 4ZZ -0.00486 -0.01752 0.00868 -0.01770 -0.01531 77 4XY -0.00311 0.01639 0.00099 0.02823 -0.00160 78 4XZ 0.02249 -0.00016 0.01594 0.02029 0.01520 79 4YZ -0.01819 0.00567 -0.00533 0.01747 0.01275 80 8 H 1S 0.11822 -0.15288 0.07182 0.02114 -0.13048 81 2S -0.07613 -0.00053 -0.03776 -0.02390 0.20823 82 9 C 1S 0.01246 0.00635 -0.01663 0.01033 0.01240 83 2S -0.04249 -0.05351 0.06354 -0.08656 0.11999 84 2PX 0.01261 0.13423 0.24370 0.00518 -0.21808 85 2PY 0.22650 -0.36957 0.06710 0.20295 0.12205 86 2PZ -0.10310 0.11654 0.02655 -0.04478 0.14767 87 3S 0.79557 0.57624 -0.14104 0.90076 -1.11770 88 3PX -0.13703 -0.27352 -1.02215 0.27305 1.17456 89 3PY -0.65469 1.18384 -0.25588 -0.48546 -0.16116 90 3PZ 0.42364 -0.20641 0.13470 0.14466 -0.75650 91 4XX 0.03255 -0.03762 0.01627 0.03565 -0.04559 92 4YY 0.02408 0.03171 -0.00270 0.01594 -0.00791 93 4ZZ -0.00486 0.01748 -0.00864 -0.01785 0.01522 94 4XY 0.00312 0.01636 0.00103 -0.02824 -0.00170 95 4XZ 0.02257 0.00017 -0.01595 0.02041 -0.01514 96 4YZ 0.01820 0.00561 -0.00529 -0.01757 0.01276 97 10 H 1S 0.11815 0.15260 -0.07165 0.01998 0.13114 98 2S -0.07571 0.00072 0.03768 -0.02205 -0.20892 99 11 H 1S 0.11129 0.21991 0.08023 -0.07603 0.03225 100 2S 0.07288 -0.07556 0.23174 -0.04435 0.02157 101 12 H 1S 0.11131 -0.22007 -0.08005 -0.07586 -0.03244 102 2S 0.07373 0.07550 -0.23158 -0.04391 -0.02136 103 13 C 1S 0.01167 0.01607 0.00668 -0.01917 0.00700 104 2S -0.02450 -0.20841 0.04153 0.06877 -0.00867 105 2PX -0.09628 0.05412 0.00409 -0.07557 0.04756 106 2PY 0.14384 -0.46702 -0.24481 -0.25711 -0.14627 107 2PZ 0.09592 -0.06604 -0.33503 -0.12299 -0.06950 108 3S 0.04833 0.91920 -0.00797 -0.85249 0.09787 109 3PX 0.02645 -0.09324 -0.02744 0.05778 -0.01247 110 3PY -0.24864 1.28369 0.19631 0.59651 0.32364 111 3PZ -0.14031 -0.37188 0.93502 0.46633 0.39238 112 4XX -0.00509 -0.00804 -0.01740 0.03571 -0.01165 113 4YY 0.01269 0.04274 0.02552 -0.01338 0.01368 114 4ZZ -0.00235 -0.03429 0.00512 -0.05403 0.00994 115 4XY 0.00259 -0.00089 0.00081 0.02442 0.00349 116 4XZ -0.00877 0.02638 -0.01762 -0.01992 -0.01595 117 4YZ -0.02860 -0.00455 0.00832 -0.00242 0.00233 118 14 H 1S 0.14108 0.06652 0.04172 0.00497 -0.00237 119 2S 0.03024 0.26657 -0.11375 -0.10874 -0.07630 120 15 H 1S 0.04252 0.21666 -0.10528 -0.19054 -0.03679 121 2S -0.01752 0.23769 -0.09727 0.05093 0.00247 122 16 C 1S 0.01158 -0.01609 -0.00665 -0.01915 -0.00711 123 2S -0.02390 0.20845 -0.04157 0.06868 0.00921 124 2PX -0.09637 -0.05420 -0.00420 -0.07505 -0.04838 125 2PY -0.14460 -0.46674 -0.24512 0.25799 -0.14471 126 2PZ 0.09552 0.06578 0.33535 -0.12311 0.06874 127 3S 0.04566 -0.91956 0.00830 -0.85200 -0.10436 128 3PX 0.02684 0.09357 0.02763 0.05732 0.01397 129 3PY 0.25061 1.28311 0.19689 -0.59871 0.31999 130 3PZ -0.13883 0.37216 -0.93549 0.46786 -0.38858 131 4XX -0.00505 0.00804 0.01738 0.03562 0.01188 132 4YY 0.01262 -0.04276 -0.02549 -0.01329 -0.01374 133 4ZZ -0.00241 0.03429 -0.00511 -0.05401 -0.01032 134 4XY -0.00259 -0.00090 0.00079 -0.02445 0.00325 135 4XZ -0.00871 -0.02637 0.01763 -0.01992 0.01586 136 4YZ 0.02861 -0.00456 0.00834 0.00241 0.00247 137 17 H 1S 0.14074 -0.06662 -0.04162 0.00463 0.00254 138 2S 0.03017 -0.26660 0.11392 -0.10875 0.07580 139 18 H 1S 0.04246 -0.21673 0.10548 -0.19039 0.03565 140 2S -0.01811 -0.23765 0.09719 0.05112 -0.00283 141 19 O 1S -0.00036 -0.00644 0.00844 -0.00088 -0.01418 142 2S 0.17244 0.03966 0.09322 0.05571 -0.00175 143 2PX 0.12205 -0.02661 0.12577 -0.03127 -0.07982 144 2PY -0.02328 -0.09077 0.04284 0.07814 -0.06029 145 2PZ 0.13581 -0.08060 0.13086 -0.02116 -0.08142 146 3S -0.55388 0.07669 -0.63640 -0.17207 0.65717 147 3PX -0.19098 0.07207 -0.19987 -0.10114 0.36752 148 3PY 0.03481 -0.00468 -0.06391 0.01473 0.12805 149 3PZ 0.03541 0.06028 0.02401 -0.02421 -0.12774 150 4XX 0.01004 0.03231 0.00073 -0.00523 0.04686 151 4YY 0.05529 -0.00983 0.03522 0.02395 -0.00287 152 4ZZ 0.06212 0.01118 0.03340 0.01219 -0.03325 153 4XY 0.00928 -0.01953 0.00907 -0.00344 0.02122 154 4XZ -0.00160 0.00327 0.00887 0.00693 -0.01894 155 4YZ 0.00813 0.02017 0.00979 0.00549 -0.01822 156 20 O 1S -0.00037 0.00644 -0.00845 -0.00100 0.01418 157 2S 0.17235 -0.03969 -0.09313 0.05549 0.00211 158 2PX 0.12205 0.02657 -0.12577 -0.03205 0.07953 159 2PY 0.02321 -0.09081 0.04294 -0.07764 -0.06090 160 2PZ 0.13572 0.08056 -0.13079 -0.02205 0.08122 161 3S -0.55349 -0.07670 0.63645 -0.16659 -0.65786 162 3PX -0.19068 -0.07219 0.20003 -0.09822 -0.36793 163 3PY -0.03484 -0.00471 -0.06395 -0.01570 0.12783 164 3PZ 0.03546 -0.06025 -0.02405 -0.02490 0.12753 165 4XX 0.01003 -0.03235 -0.00066 -0.00494 -0.04680 166 4YY 0.05526 0.00984 -0.03521 0.02383 0.00302 167 4ZZ 0.06205 -0.01118 -0.03338 0.01189 0.03328 168 4XY -0.00928 -0.01953 0.00907 0.00332 0.02129 169 4XZ -0.00155 -0.00327 -0.00889 0.00684 0.01897 170 4YZ -0.00814 0.02016 0.00979 -0.00539 -0.01824 171 21 C 1S 0.01607 0.00000 0.00000 0.01420 0.00005 172 2S 0.09696 -0.00001 0.00011 0.02200 0.00016 173 2PX 0.01124 -0.00004 0.00006 -0.11728 -0.00038 174 2PY -0.00004 -0.12361 0.10715 0.00002 0.03677 175 2PZ 0.18445 -0.00008 0.00010 -0.10561 -0.00044 176 3S -0.38373 0.00001 -0.00020 -0.17067 -0.00071 177 3PX -0.04676 0.00007 -0.00007 0.38657 0.00145 178 3PY 0.00015 0.20467 -0.18292 0.00048 -0.23002 179 3PZ -0.52756 0.00036 -0.00036 0.22790 0.00061 180 4XX 0.01150 0.00003 -0.00002 0.02512 0.00000 181 4YY 0.00494 0.00000 0.00001 0.00970 0.00004 182 4ZZ 0.02158 -0.00004 0.00003 -0.00750 0.00005 183 4XY -0.00001 0.00896 -0.01919 -0.00011 0.03067 184 4XZ 0.01546 0.00000 0.00001 0.00340 0.00003 185 4YZ -0.00001 -0.01537 -0.00067 0.00000 0.00439 186 22 H 1S 0.15921 -0.00013 0.00013 0.02903 0.00042 187 2S 0.33518 -0.00017 0.00017 -0.07678 -0.00035 188 23 H 1S 0.07738 0.00007 -0.00002 0.12926 0.00026 189 2S -0.09664 0.00002 0.00001 0.20935 0.00104 86 87 88 89 90 V V V V V Eigenvalues -- 0.76818 0.79118 0.80528 0.80981 0.82927 1 1 C 1S -0.00561 0.00026 0.03646 0.01119 -0.00188 2 2S -0.32859 -0.03771 -0.06448 0.24552 0.20066 3 2PX 0.12852 0.00243 -0.23579 -0.14645 -0.05985 4 2PY 0.04285 -0.13522 0.45816 0.01544 0.04217 5 2PZ -0.15868 0.06756 0.24445 -0.09341 -0.02510 6 3S 0.14768 0.71321 0.29953 -0.39591 -0.39033 7 3PX -0.19592 -0.00681 0.48662 0.12158 0.08639 8 3PY -0.19372 0.58801 -1.19978 -0.15678 -0.12839 9 3PZ 0.20843 -0.08268 -0.90500 0.02660 0.00865 10 4XX 0.01548 -0.01745 -0.02411 0.02667 0.00780 11 4YY -0.04527 0.02210 0.09229 0.02271 0.01836 12 4ZZ -0.02371 -0.00285 -0.02778 -0.00095 -0.00478 13 4XY 0.03944 -0.06477 0.02403 0.01530 -0.00271 14 4XZ 0.04294 0.01115 -0.01718 -0.02406 -0.00281 15 4YZ -0.00216 0.02237 -0.00876 0.02153 0.01648 16 2 C 1S -0.00283 -0.00492 0.01225 0.00371 -0.00551 17 2S -0.11206 -0.03428 0.03337 0.09836 0.06533 18 2PX -0.10646 0.11487 -0.34217 -0.07548 -0.09493 19 2PY 0.12778 -0.07357 -0.03819 -0.15860 -0.05093 20 2PZ -0.07436 -0.14647 -0.18849 -0.10423 0.00802 21 3S -0.30909 -0.01980 -0.17546 -0.08801 0.17682 22 3PX 0.55503 -0.59847 1.49260 0.40756 0.23872 23 3PY -0.03363 0.12967 0.05620 0.39162 -0.05035 24 3PZ 0.24138 0.43515 0.87301 0.51641 0.17031 25 4XX -0.07989 0.00588 0.00708 0.03490 0.03077 26 4YY 0.04200 0.00539 0.01856 -0.00947 -0.01571 27 4ZZ 0.00177 -0.02925 -0.01154 -0.00578 -0.00689 28 4XY 0.00233 0.03936 -0.03674 -0.01529 -0.01079 29 4XZ 0.00729 -0.06227 -0.00493 -0.00856 0.00943 30 4YZ 0.00645 -0.02065 0.02115 0.00239 -0.00301 31 3 C 1S -0.00287 -0.00492 -0.01229 0.00355 -0.00564 32 2S -0.11263 -0.03418 -0.03414 0.09755 0.06516 33 2PX -0.10606 0.11561 0.34287 -0.07198 -0.09463 34 2PY -0.12850 0.07384 -0.04025 0.15734 0.04924 35 2PZ -0.07442 -0.14556 0.18963 -0.10335 0.00603 36 3S -0.30342 -0.02174 0.17660 -0.08019 0.18348 37 3PX 0.55482 -0.60126 -1.49565 0.39242 0.23657 38 3PY 0.03818 -0.13192 0.06178 -0.38503 0.05918 39 3PZ 0.23998 0.43138 -0.87832 0.51032 0.17896 40 4XX -0.07982 0.00589 -0.00743 0.03489 0.03082 41 4YY 0.04198 0.00536 -0.01840 -0.00960 -0.01582 42 4ZZ 0.00171 -0.02927 0.01160 -0.00574 -0.00681 43 4XY -0.00224 -0.03953 -0.03680 0.01512 0.01085 44 4XZ 0.00718 -0.06221 0.00518 -0.00856 0.00941 45 4YZ -0.00657 0.02072 0.02112 -0.00231 0.00295 46 4 C 1S -0.00560 0.00011 -0.03653 0.01096 -0.00186 47 2S -0.32848 -0.03743 0.06228 0.24578 0.20048 48 2PX 0.12694 0.00402 0.23723 -0.14642 -0.06086 49 2PY -0.04172 0.13594 0.45820 -0.00943 -0.03935 50 2PZ -0.15836 0.06714 -0.24393 -0.09463 -0.02410 51 3S 0.14181 0.71532 -0.29670 -0.40674 -0.39962 52 3PX -0.18761 -0.01208 -0.48776 0.12706 0.09262 53 3PY 0.18861 -0.58732 -1.20064 0.13559 0.11435 54 3PZ 0.20550 -0.08062 0.90510 0.02967 0.00314 55 4XX 0.01547 -0.01739 0.02392 0.02698 0.00794 56 4YY -0.04557 0.02198 -0.09250 0.02141 0.01773 57 4ZZ -0.02362 -0.00281 0.02775 -0.00060 -0.00466 58 4XY -0.03935 0.06480 0.02398 -0.01508 0.00278 59 4XZ 0.04297 0.01122 0.01734 -0.02395 -0.00280 60 4YZ 0.00217 -0.02242 -0.00846 -0.02163 -0.01655 61 5 H 1S 0.06705 -0.26424 0.25263 0.08343 -0.02196 62 2S 0.05600 -0.06782 -0.17798 0.02799 0.10896 63 6 H 1S 0.06687 -0.26514 -0.25278 0.08192 -0.02172 64 2S 0.05162 -0.06486 0.17768 0.02170 0.10169 65 7 C 1S -0.00956 0.01698 0.01079 -0.01058 0.00772 66 2S -0.33689 -0.04624 0.05648 0.25226 0.09218 67 2PX -0.17751 -0.07878 -0.14145 -0.11316 -0.01848 68 2PY -0.04024 -0.03744 -0.25914 -0.04671 -0.10105 69 2PZ -0.11687 -0.04989 -0.02464 -0.04539 0.14467 70 3S 1.01272 -0.18054 -0.10303 0.00271 0.10042 71 3PX 0.21727 0.24728 1.00179 0.51159 0.08929 72 3PY 0.34721 -0.20272 1.56907 0.07191 0.23710 73 3PZ 0.34861 0.08982 0.36235 0.22145 -0.38548 74 4XX 0.04912 -0.03496 0.03902 0.00884 -0.01012 75 4YY -0.03100 -0.03774 -0.02017 0.04997 0.03110 76 4ZZ -0.05307 0.07704 0.00258 -0.03609 0.00695 77 4XY -0.02767 -0.02606 0.01414 -0.00569 -0.01945 78 4XZ -0.01909 -0.01242 0.02201 0.01723 0.00874 79 4YZ -0.00155 -0.05126 0.00241 0.09132 0.06186 80 8 H 1S -0.13993 0.44508 -0.00659 -0.23827 -0.12996 81 2S 0.03662 -0.23245 -0.10646 0.48867 -0.12555 82 9 C 1S -0.00956 0.01691 -0.01074 -0.01065 0.00787 83 2S -0.33711 -0.04634 -0.05839 0.25146 0.09068 84 2PX -0.17707 -0.07814 0.14285 -0.11172 -0.01841 85 2PY 0.04042 0.03623 -0.25956 0.04508 0.10243 86 2PZ -0.11653 -0.05028 0.02501 -0.04445 0.14680 87 3S 1.01099 -0.17803 0.10286 0.00083 0.09904 88 3PX 0.21575 0.24290 -1.00764 0.50273 0.09066 89 3PY -0.34789 0.20867 1.56887 -0.06057 -0.24409 90 3PZ 0.34619 0.09146 -0.36466 0.21390 -0.39519 91 4XX 0.04897 -0.03497 -0.03904 0.00833 -0.01039 92 4YY -0.03103 -0.03764 0.01989 0.05009 0.03092 93 4ZZ -0.05303 0.07700 -0.00249 -0.03609 0.00711 94 4XY 0.02770 0.02612 0.01411 0.00579 0.01938 95 4XZ -0.01911 -0.01245 -0.02206 0.01701 0.00876 96 4YZ 0.00157 0.05124 0.00310 -0.09126 -0.06178 97 10 H 1S -0.13959 0.44465 0.00748 -0.23757 -0.12799 98 2S 0.03505 -0.23064 0.10275 0.48665 -0.13365 99 11 H 1S 0.01707 0.04361 -0.08587 0.03002 -0.00906 100 2S -0.13696 -0.11495 0.07291 -0.15866 0.06110 101 12 H 1S 0.01718 0.04369 0.08560 0.03095 -0.00817 102 2S -0.13846 -0.11414 -0.07055 -0.16148 0.05667 103 13 C 1S -0.00358 0.00257 -0.00172 0.01540 0.01357 104 2S -0.14828 -0.00819 -0.01976 0.16624 0.02521 105 2PX 0.06382 -0.09286 -0.05371 -0.16450 0.25058 106 2PY 0.03288 -0.05643 0.02190 -0.04301 0.02694 107 2PZ -0.04978 -0.04998 -0.03753 0.01058 0.00247 108 3S 0.39605 -0.32490 0.27121 -0.68378 -0.29004 109 3PX -0.29043 0.38456 0.24481 0.12174 -0.46227 110 3PY -0.25585 0.24301 -0.42608 0.37971 0.14264 111 3PZ 0.32621 0.11358 0.17057 -0.10994 -0.05070 112 4XX -0.02843 0.01150 -0.03047 0.05985 0.04250 113 4YY 0.00653 -0.02566 -0.00506 -0.01231 -0.01751 114 4ZZ 0.00729 0.00279 0.03746 -0.00918 -0.01446 115 4XY -0.04606 0.02440 -0.00209 -0.09429 0.00344 116 4XZ -0.00317 0.05373 0.03265 0.04555 -0.02086 117 4YZ -0.02794 -0.02262 0.00363 -0.00598 -0.00365 118 14 H 1S -0.20499 0.03267 -0.23896 -0.07072 0.22614 119 2S -0.25588 0.30084 0.07753 0.42930 -0.28593 120 15 H 1S -0.04392 0.11881 0.05958 0.43827 0.08838 121 2S -0.17432 -0.28137 -0.31270 -0.26097 0.28975 122 16 C 1S -0.00352 0.00254 0.00160 0.01550 0.01370 123 2S -0.14848 -0.00789 0.01832 0.16603 0.02446 124 2PX 0.06391 -0.09294 0.05509 -0.16259 0.25095 125 2PY -0.03269 0.05675 0.02127 0.04309 -0.02814 126 2PZ -0.05012 -0.05002 0.03757 0.01079 0.00262 127 3S 0.39770 -0.32694 -0.26492 -0.68333 -0.28507 128 3PX -0.29088 0.38471 -0.24632 0.11491 -0.46310 129 3PY 0.25465 -0.24479 -0.42189 -0.38293 -0.13715 130 3PZ 0.32702 0.11462 -0.16926 -0.11209 -0.05515 131 4XX -0.02843 0.01157 0.02992 0.06016 0.04250 132 4YY 0.00654 -0.02560 0.00523 -0.01234 -0.01764 133 4ZZ 0.00738 0.00263 -0.03739 -0.00935 -0.01418 134 4XY 0.04606 -0.02441 -0.00290 0.09422 -0.00348 135 4XZ -0.00325 0.05364 -0.03320 0.04514 -0.02091 136 4YZ 0.02796 0.02262 0.00364 0.00599 0.00367 137 17 H 1S -0.20472 0.03312 0.23967 -0.06803 0.22679 138 2S -0.25664 0.30092 -0.08203 0.42555 -0.28752 139 18 H 1S -0.04408 0.11846 -0.06356 0.43745 0.08867 140 2S -0.17402 -0.28097 0.31515 -0.25626 0.28943 141 19 O 1S 0.01922 -0.00408 0.00009 0.00227 0.00074 142 2S -0.26097 -0.04751 -0.09226 0.03752 0.02410 143 2PX 0.18923 0.13244 -0.04492 0.01315 0.09184 144 2PY 0.16615 -0.03735 0.00322 0.07811 0.03721 145 2PZ 0.04105 -0.04307 -0.06734 -0.02906 0.05026 146 3S -0.05191 0.22868 0.09724 0.09306 0.08008 147 3PX -0.26956 0.05095 0.03252 0.08795 -0.12535 148 3PY -0.25199 0.02794 -0.11780 -0.03829 0.02487 149 3PZ -0.02075 0.05500 0.12932 0.06288 -0.10784 150 4XX -0.08585 0.01640 -0.01618 0.03287 0.05522 151 4YY -0.09053 -0.01633 -0.04645 -0.02001 -0.01462 152 4ZZ -0.04536 -0.04633 -0.01893 0.02708 -0.01922 153 4XY 0.00900 -0.01560 -0.02642 -0.01737 -0.05732 154 4XZ 0.00355 0.01662 0.02359 -0.04362 -0.01960 155 4YZ -0.00618 -0.02053 0.00705 0.03214 -0.00891 156 20 O 1S 0.01924 -0.00410 -0.00010 0.00230 0.00080 157 2S -0.26080 -0.04720 0.09239 0.03838 0.02424 158 2PX 0.18930 0.13250 0.04416 0.01367 0.09212 159 2PY -0.16609 0.03738 0.00361 -0.07801 -0.03701 160 2PZ 0.04116 -0.04300 0.06781 -0.02825 0.05074 161 3S -0.05244 0.22932 -0.09930 0.09115 0.07828 162 3PX -0.26995 0.05156 -0.03332 0.08687 -0.12671 163 3PY 0.25203 -0.02852 -0.11798 0.03749 -0.02432 164 3PZ -0.02094 0.05452 -0.13012 0.06149 -0.10855 165 4XX -0.08578 0.01651 0.01590 0.03303 0.05528 166 4YY -0.09046 -0.01618 0.04677 -0.01959 -0.01465 167 4ZZ -0.04528 -0.04633 0.01894 0.02732 -0.01904 168 4XY -0.00900 0.01547 -0.02657 0.01718 0.05740 169 4XZ 0.00348 0.01655 -0.02325 -0.04387 -0.01973 170 4YZ 0.00620 0.02059 0.00724 -0.03208 0.00891 171 21 C 1S -0.04190 -0.02703 0.00014 -0.01068 -0.01491 172 2S -0.28372 0.10838 -0.00213 0.46597 0.40034 173 2PX -0.02394 0.14320 -0.00120 0.24624 -0.53510 174 2PY -0.00003 -0.00024 -0.09062 -0.00043 0.00016 175 2PZ 0.10014 0.23240 -0.00233 0.42214 -0.45091 176 3S 0.79848 -0.07535 0.00327 -0.77726 -0.77997 177 3PX -0.09557 -0.66300 0.00298 -0.44082 1.20583 178 3PY 0.00007 0.00071 0.21098 0.00096 -0.00038 179 3PZ -0.24346 -0.69285 0.00539 -0.96337 0.92804 180 4XX -0.04560 -0.10309 0.00014 0.01302 -0.14338 181 4YY 0.02934 -0.01068 -0.00038 0.09191 0.07107 182 4ZZ -0.04578 0.08789 0.00008 -0.04344 0.10381 183 4XY -0.00001 -0.00002 -0.00379 -0.00002 -0.00001 184 4XZ -0.04295 -0.03123 -0.00001 0.01880 -0.01235 185 4YZ 0.00001 -0.00002 -0.00288 0.00000 0.00000 186 22 H 1S -0.29655 0.14088 0.00138 -0.29917 0.28799 187 2S 0.15084 0.23021 -0.00473 0.98233 -0.84531 188 23 H 1S -0.44385 -0.50169 0.00116 0.00373 -0.65401 189 2S -0.06383 -0.06390 0.00102 -0.24535 1.71573 91 92 93 94 95 V V V V V Eigenvalues -- 0.83012 0.83962 0.84421 0.85292 0.85982 1 1 C 1S -0.01745 0.01026 0.01974 0.00082 -0.00184 2 2S 0.00661 0.11778 -0.18416 0.36964 -0.10090 3 2PX 0.28122 -0.34963 -0.27999 0.02073 -0.04944 4 2PY -0.17962 -0.20083 -0.31064 0.15499 -0.14915 5 2PZ -0.01437 0.21532 0.12721 0.04558 0.07757 6 3S 0.02250 -1.92050 -0.73084 -0.95146 0.01904 7 3PX -1.15470 2.29538 0.89525 -0.19992 -0.07275 8 3PY 0.76266 0.80934 1.94927 -0.65721 0.62458 9 3PZ -0.01772 -1.00357 -0.71153 0.08789 0.10332 10 4XX 0.01323 -0.00028 0.00977 0.06034 0.00734 11 4YY -0.03588 -0.03884 -0.06964 0.01231 -0.04287 12 4ZZ 0.00963 0.00738 0.01008 -0.01876 0.00753 13 4XY -0.01484 -0.00510 0.00405 0.00447 0.03157 14 4XZ 0.00840 0.00747 -0.01580 -0.00262 -0.00224 15 4YZ 0.00896 -0.00160 0.00219 0.00011 -0.02033 16 2 C 1S -0.01235 -0.02254 -0.00310 0.01214 0.02871 17 2S 0.03309 0.04804 -0.05788 0.10558 -0.37831 18 2PX -0.01027 -0.04725 0.05449 -0.08534 -0.00885 19 2PY 0.06833 0.38137 0.09001 -0.25970 -0.47705 20 2PZ -0.39704 0.18639 -0.23460 0.06270 0.11851 21 3S -0.03414 1.05138 0.67511 -0.15789 0.79289 22 3PX -0.14774 0.59978 -0.67035 0.49503 -0.47703 23 3PY -0.20747 -1.81549 -0.64613 0.73291 1.00253 24 3PZ 2.11586 -1.27065 1.01586 -0.11911 -0.46260 25 4XX -0.01203 0.05171 -0.00830 0.00123 -0.06662 26 4YY -0.02314 -0.01822 0.00867 -0.02344 0.10982 27 4ZZ 0.02849 -0.01495 0.00398 0.04258 -0.06371 28 4XY 0.01353 -0.01838 -0.01044 -0.03443 0.00789 29 4XZ 0.00895 -0.02345 -0.00204 0.00157 0.02107 30 4YZ -0.01806 0.02082 0.01837 0.02163 -0.00648 31 3 C 1S 0.01230 0.02252 0.00302 0.01215 -0.02873 32 2S -0.03282 -0.04808 0.05750 0.10616 0.37820 33 2PX 0.00988 0.04691 -0.05458 -0.08502 0.00887 34 2PY 0.06799 0.38135 0.08890 0.26043 -0.47737 35 2PZ 0.39686 -0.18629 0.23386 0.06463 -0.11870 36 3S 0.03517 -1.05060 -0.67333 -0.16424 -0.79260 37 3PX 0.14912 -0.59920 0.66956 0.49739 0.47666 38 3PY -0.20533 -1.81522 -0.64251 -0.73912 1.00341 39 3PZ -2.11416 1.26902 -1.01392 -0.12824 0.46326 40 4XX 0.01216 -0.05169 0.00839 0.00132 0.06665 41 4YY 0.02314 0.01817 -0.00854 -0.02362 -0.10981 42 4ZZ -0.02860 0.01496 -0.00426 0.04260 0.06365 43 4XY 0.01356 -0.01830 -0.01055 0.03438 0.00783 44 4XZ -0.00888 0.02351 0.00214 0.00155 -0.02108 45 4YZ -0.01803 0.02077 0.01845 -0.02142 -0.00646 46 4 C 1S 0.01747 -0.01022 -0.01970 0.00065 0.00184 47 2S -0.00589 -0.11768 0.18313 0.37105 0.10036 48 2PX -0.28135 0.34827 0.27887 0.02285 0.04910 49 2PY -0.17955 -0.20081 -0.30994 -0.15771 -0.14887 50 2PZ 0.01441 -0.21674 -0.12907 0.04358 -0.07763 51 3S -0.02368 1.91941 0.73366 -0.94376 -0.01756 52 3PX 1.15523 -2.29298 -0.89293 -0.20691 0.07352 53 3PY 0.76226 0.80998 1.94661 0.67317 0.62349 54 3PZ 0.01698 1.00483 0.71211 0.09706 -0.10372 55 4XX -0.01327 0.00036 -0.01003 0.06024 -0.00740 56 4YY 0.03598 0.03884 0.06964 0.01291 0.04286 57 4ZZ -0.00963 -0.00745 -0.00995 -0.01885 -0.00755 58 4XY -0.01487 -0.00532 0.00390 -0.00437 0.03155 59 4XZ -0.00848 -0.00752 0.01570 -0.00251 0.00222 60 4YZ 0.00891 -0.00163 0.00213 -0.00015 -0.02034 61 5 H 1S -0.13701 0.12100 0.18459 0.10896 0.05729 62 2S 0.30891 -1.21103 -1.25624 0.44762 -0.26629 63 6 H 1S 0.13693 -0.12030 -0.18474 0.10697 -0.05729 64 2S -0.30894 1.20975 1.25401 0.45873 0.26515 65 7 C 1S 0.02835 0.01513 -0.00378 0.01093 0.00828 66 2S -0.26102 -0.14573 -0.03091 -0.14878 -0.17254 67 2PX -0.05626 0.08627 -0.00289 -0.01487 0.10233 68 2PY -0.22027 -0.07499 -0.08731 -0.11596 -0.10400 69 2PZ 0.25933 0.27519 0.08589 0.21493 0.33448 70 3S 0.34712 -0.48334 -0.13990 0.62165 0.26062 71 3PX 0.62495 -0.61480 0.18151 0.25960 -0.59197 72 3PY 1.15156 0.57877 0.26178 0.19490 0.12185 73 3PZ -1.02981 -1.05779 -0.53559 -0.21255 -1.02525 74 4XX -0.01501 -0.06444 0.00301 0.00398 -0.01107 75 4YY -0.02996 -0.01741 -0.00607 -0.01811 -0.01586 76 4ZZ 0.02713 0.04302 -0.02036 0.01702 0.01482 77 4XY 0.01291 0.00350 0.00199 0.04430 -0.02931 78 4XZ 0.01351 -0.00352 -0.00094 -0.02410 -0.00360 79 4YZ -0.00978 -0.01850 0.00198 -0.02968 -0.03342 80 8 H 1S 0.28163 0.26644 0.02339 0.20786 0.16033 81 2S -1.05455 -0.97671 -0.27729 -0.43842 -0.88658 82 9 C 1S -0.02833 -0.01517 0.00368 0.01088 -0.00830 83 2S 0.26180 0.14736 0.03414 -0.14757 0.17292 84 2PX 0.05615 -0.08679 0.00255 -0.01501 -0.10232 85 2PY -0.21984 -0.07549 -0.08818 0.11461 -0.10422 86 2PZ -0.25898 -0.27584 -0.08774 0.21290 -0.33502 87 3S -0.34712 0.47983 0.13346 0.62107 -0.26169 88 3PX -0.62508 0.61639 -0.18115 0.25877 0.59188 89 3PY 1.15005 0.58007 0.26326 -0.18855 0.12223 90 3PZ 1.02841 1.05856 0.53772 -0.20437 1.02598 91 4XX 0.01502 0.06450 -0.00290 0.00399 0.01108 92 4YY 0.03018 0.01760 0.00654 -0.01796 0.01590 93 4ZZ -0.02720 -0.04312 0.02008 0.01709 -0.01485 94 4XY 0.01310 0.00355 0.00237 -0.04429 -0.02925 95 4XZ -0.01340 0.00349 0.00115 -0.02417 0.00363 96 4YZ -0.01011 -0.01900 0.00113 0.02959 -0.03353 97 10 H 1S -0.28275 -0.26823 -0.02691 0.20684 -0.16084 98 2S 1.05469 0.98004 0.28382 -0.43172 0.88774 99 11 H 1S 0.10835 0.16408 0.00753 0.05706 -0.43537 100 2S -0.23110 -0.95129 -0.23658 -0.34385 1.32888 101 12 H 1S -0.10835 -0.16430 -0.00766 0.05717 0.43522 102 2S 0.23223 0.95149 0.23808 -0.34204 -1.32835 103 13 C 1S 0.00899 0.01847 0.00759 -0.00457 0.00556 104 2S -0.06733 -0.07454 -0.07061 0.31947 0.01442 105 2PX -0.26242 -0.20414 0.61460 0.34469 -0.04694 106 2PY 0.28311 -0.16049 0.13240 -0.06983 -0.18578 107 2PZ 0.13764 -0.25195 0.07863 0.08302 0.03168 108 3S 0.40430 0.41726 0.50575 -0.45763 -0.11436 109 3PX 0.88936 0.69032 -1.86117 -0.70019 0.00390 110 3PY -1.46913 1.00490 -0.69499 0.25345 0.64160 111 3PZ -1.14072 0.95561 -0.61204 -0.45376 0.17653 112 4XX 0.00327 0.00775 -0.00656 0.01688 0.01124 113 4YY -0.02942 0.01172 -0.01487 0.03587 0.01804 114 4ZZ 0.03648 0.00183 0.03116 -0.00345 -0.02037 115 4XY -0.00737 -0.00022 0.01618 0.03855 -0.00933 116 4XZ 0.02662 -0.00904 -0.03532 -0.05659 0.03247 117 4YZ 0.00494 -0.01877 0.00350 0.07646 0.03245 118 14 H 1S -0.03502 0.04116 0.18590 0.14326 -0.06887 119 2S 0.43843 0.13512 -1.14958 -0.28396 0.24420 120 15 H 1S 0.16466 0.04828 -0.16005 -0.24780 0.08804 121 2S -0.55418 -0.50153 0.95929 0.95534 -0.00334 122 16 C 1S -0.00892 -0.01845 -0.00748 -0.00467 -0.00555 123 2S 0.06735 0.07372 0.06842 0.32028 -0.01484 124 2PX 0.26321 0.20399 -0.61698 0.34065 0.04643 125 2PY 0.28279 -0.16088 0.13179 0.07058 -0.18584 126 2PZ -0.13772 0.25188 -0.07910 0.08276 -0.03175 127 3S -0.40597 -0.41473 -0.50297 -0.46292 0.11464 128 3PX -0.89101 -0.69065 1.86458 -0.68857 -0.00277 129 3PY -1.46918 1.00633 -0.69374 -0.25889 0.64175 130 3PZ 1.14136 -0.95514 0.61517 -0.45010 -0.17589 131 4XX -0.00311 -0.00775 0.00665 0.01691 -0.01124 132 4YY 0.02935 -0.01175 0.01461 0.03600 -0.01809 133 4ZZ -0.03654 -0.00186 -0.03123 -0.00371 0.02036 134 4XY -0.00733 0.00016 0.01692 -0.03841 -0.00929 135 4XZ -0.02665 0.00908 0.03573 -0.05639 -0.03238 136 4YZ 0.00509 -0.01872 0.00405 -0.07642 0.03255 137 17 H 1S 0.03593 -0.04216 -0.18737 0.14201 0.06875 138 2S -0.43938 -0.13525 1.15130 -0.27567 -0.24385 139 18 H 1S -0.16393 -0.04757 0.16310 -0.24686 -0.08772 140 2S 0.55453 0.49993 -0.96665 0.94994 0.00209 141 19 O 1S 0.00449 0.00856 0.00081 -0.00416 -0.00295 142 2S 0.04568 -0.03654 -0.00051 -0.11356 0.02755 143 2PX 0.04332 0.02937 -0.00813 0.07868 -0.05329 144 2PY -0.05824 0.08226 -0.05481 -0.08614 -0.04685 145 2PZ 0.06919 0.08699 -0.03197 -0.09037 -0.06352 146 3S -0.25324 0.01025 -0.12553 0.21294 0.06613 147 3PX -0.14372 -0.14039 -0.04634 0.01952 0.05114 148 3PY -0.05138 -0.14270 0.03306 0.10987 0.03837 149 3PZ -0.06264 -0.18775 0.02386 0.14612 -0.06622 150 4XX 0.01357 -0.00368 0.00552 -0.03838 0.00352 151 4YY -0.00035 0.00143 -0.01512 -0.02946 0.00220 152 4ZZ 0.03263 -0.01354 0.01248 -0.03483 0.01774 153 4XY -0.01118 -0.02108 0.00329 0.03713 0.00166 154 4XZ -0.02215 -0.02038 0.00983 0.01180 -0.01871 155 4YZ 0.00382 -0.01697 0.00596 -0.00015 -0.00643 156 20 O 1S -0.00447 -0.00854 -0.00076 -0.00417 0.00296 157 2S -0.04530 0.03629 0.00137 -0.11360 -0.02751 158 2PX -0.04313 -0.02875 0.00820 0.07876 0.05328 159 2PY -0.05865 0.08197 -0.05586 0.08565 -0.04709 160 2PZ -0.06880 -0.08714 0.03251 -0.09008 0.06359 161 3S 0.25288 -0.00919 0.12465 0.21383 -0.06623 162 3PX 0.14309 0.13993 0.04564 0.01991 -0.05117 163 3PY -0.05126 -0.14215 0.03431 -0.10988 0.03871 164 3PZ 0.06200 0.18728 -0.02522 0.14641 0.06601 165 4XX -0.01326 0.00392 -0.00491 -0.03850 -0.00348 166 4YY 0.00033 -0.00174 0.01506 -0.02932 -0.00223 167 4ZZ -0.03257 0.01346 -0.01219 -0.03493 -0.01772 168 4XY -0.01088 -0.02088 0.00380 -0.03716 0.00170 169 4XZ 0.02200 0.02019 -0.01018 0.01177 0.01868 170 4YZ 0.00381 -0.01696 0.00587 0.00015 -0.00643 171 21 C 1S 0.00001 -0.00008 0.00006 -0.03748 0.00001 172 2S 0.00104 0.00100 0.00194 -0.12254 0.00011 173 2PX -0.00117 -0.00107 -0.00148 0.13416 -0.00012 174 2PY -0.05661 -0.02882 0.03053 0.00002 -0.02832 175 2PZ -0.00116 -0.00049 -0.00147 0.34752 -0.00018 176 3S -0.00205 -0.00165 -0.00357 0.20033 -0.00010 177 3PX 0.00305 0.00240 0.00425 -0.50962 0.00036 178 3PY 0.12610 0.01929 -0.03451 -0.00008 0.02845 179 3PZ 0.00231 0.00086 0.00257 -0.65748 0.00030 180 4XX -0.00027 -0.00028 -0.00030 0.01683 -0.00002 181 4YY 0.00021 0.00022 0.00042 -0.02540 0.00004 182 4ZZ 0.00022 0.00011 0.00029 -0.06915 0.00003 183 4XY 0.00212 0.00160 0.00987 0.00007 -0.00350 184 4XZ 0.00001 0.00001 0.00009 -0.01138 0.00000 185 4YZ -0.01023 0.03427 -0.01448 -0.00003 -0.01244 186 22 H 1S 0.00080 -0.00003 0.00120 -0.41910 0.00017 187 2S -0.00201 -0.00066 -0.00219 0.72708 -0.00036 188 23 H 1S -0.00102 -0.00159 -0.00107 -0.10810 -0.00006 189 2S 0.00387 0.00336 0.00521 -0.49506 0.00039 96 97 98 99 100 V V V V V Eigenvalues -- 0.86572 0.87998 0.89806 0.91347 0.91366 1 1 C 1S -0.02970 0.00144 -0.00665 0.00707 -0.00057 2 2S 0.34724 0.05276 -0.17840 -0.14157 -0.42585 3 2PX 0.37479 -0.31562 0.10444 -0.24848 -0.10438 4 2PY 0.29238 -0.32955 -0.01859 -0.17123 -0.16553 5 2PZ -0.19078 0.10307 -0.10659 0.12281 0.07651 6 3S -0.87804 -0.92175 0.37980 0.66670 1.15406 7 3PX -0.94928 1.56104 -0.08798 0.57555 -0.37695 8 3PY -0.74698 0.57920 0.26427 0.56814 1.13165 9 3PZ 0.50297 -0.81405 0.12414 -0.26620 0.25398 10 4XX -0.00264 0.03297 -0.00145 0.00885 -0.00437 11 4YY 0.01061 -0.05970 -0.00936 0.01268 -0.04241 12 4ZZ 0.02689 -0.00892 -0.01425 -0.05311 -0.02542 13 4XY -0.07938 0.01240 -0.01499 0.02682 0.01540 14 4XZ 0.04102 -0.00866 0.04790 -0.01670 -0.01476 15 4YZ 0.04777 -0.00162 0.03897 0.00707 -0.01066 16 2 C 1S 0.01438 0.01192 -0.01235 -0.00955 -0.00380 17 2S -0.13651 -0.22203 0.04536 0.00851 -0.01418 18 2PX -0.00357 -0.00921 0.03684 0.05472 0.15756 19 2PY -0.21591 -0.11009 0.26002 0.15463 0.06544 20 2PZ 0.00663 -0.11418 -0.03921 -0.08274 -0.04641 21 3S -0.01941 0.68481 -0.21627 0.08087 0.25959 22 3PX 0.06080 1.43177 -0.07680 -0.07660 -1.69147 23 3PY 0.87160 0.09324 -0.69484 -0.44476 -0.12544 24 3PZ 0.00193 0.42452 0.55743 0.37139 0.44883 25 4XX -0.01735 -0.02011 0.01217 0.02361 -0.02324 26 4YY 0.02683 0.03405 0.01378 -0.00080 -0.02422 27 4ZZ -0.02927 -0.02515 -0.02895 -0.02068 0.04953 28 4XY 0.00987 -0.02261 0.01296 -0.00507 -0.04217 29 4XZ -0.00492 -0.05074 -0.00089 -0.01839 0.08295 30 4YZ -0.00896 -0.00583 -0.02374 -0.01227 0.02640 31 3 C 1S 0.01438 -0.01187 -0.01238 -0.00945 0.00401 32 2S -0.13651 0.22190 0.04602 0.00858 0.01428 33 2PX -0.00355 0.00892 0.03713 0.05093 -0.15884 34 2PY 0.21615 -0.10924 -0.25975 -0.15272 0.06855 35 2PZ 0.00635 0.11456 -0.03926 -0.08164 0.04807 36 3S -0.02001 -0.68431 -0.21930 0.07603 -0.26232 37 3PX 0.06021 -1.43097 -0.08393 -0.03627 1.69322 38 3PY -0.87277 0.09072 0.69178 0.44102 -0.13480 39 3PZ 0.00317 -0.42861 0.55903 0.36126 -0.45518 40 4XX -0.01740 0.02006 0.01215 0.02415 0.02274 41 4YY 0.02682 -0.03412 0.01357 -0.00020 0.02424 42 4ZZ -0.02923 0.02528 -0.02873 -0.02186 -0.04907 43 4XY -0.00989 -0.02253 -0.01299 0.00407 -0.04231 44 4XZ -0.00493 0.05077 -0.00054 -0.02032 -0.08249 45 4YZ 0.00893 -0.00593 0.02365 0.01290 0.02611 46 4 C 1S -0.02970 -0.00141 -0.00669 0.00707 0.00039 47 2S 0.34711 -0.05185 -0.17909 -0.13151 0.42879 48 2PX 0.37464 0.31489 0.10637 -0.24547 0.11019 49 2PY -0.29287 -0.32989 0.01612 0.16680 -0.16951 50 2PZ -0.19170 -0.10356 -0.10729 0.12150 -0.07970 51 3S -0.87623 0.91889 0.38951 0.64040 -1.16876 52 3PX -0.94978 -1.56006 -0.09823 0.58320 0.36333 53 3PY 0.74833 0.58136 -0.25813 -0.53963 1.14421 54 3PZ 0.50558 0.81503 0.12847 -0.27384 -0.24747 55 4XX -0.00259 -0.03288 -0.00162 0.00891 0.00422 56 4YY 0.01067 0.05972 -0.00900 0.01374 0.04209 57 4ZZ 0.02683 0.00896 -0.01429 -0.05250 0.02659 58 4XY 0.07940 0.01225 0.01512 -0.02644 0.01605 59 4XZ 0.04106 0.00853 0.04798 -0.01630 0.01525 60 4YZ -0.04779 -0.00161 -0.03900 -0.00737 -0.01060 61 5 H 1S -0.37580 0.12847 -0.15653 0.09816 0.23180 62 2S 1.40463 -1.03782 0.06180 -0.79646 -0.64076 63 6 H 1S -0.37608 -0.12771 -0.15800 0.09214 -0.23425 64 2S 1.40586 1.03801 0.06922 -0.78006 0.65934 65 7 C 1S -0.00717 -0.02390 -0.00409 -0.00373 0.00356 66 2S 0.12569 0.01795 -0.50270 0.16866 0.24558 67 2PX -0.01021 -0.04080 -0.06480 -0.11528 0.05014 68 2PY 0.07471 -0.05762 -0.21589 0.06162 0.22329 69 2PZ -0.21625 -0.46212 0.42919 -0.33017 0.04058 70 3S -0.23376 0.34643 1.26691 -0.56152 -0.92484 71 3PX 0.02322 0.71666 0.02201 0.33804 -0.28432 72 3PY -0.20425 0.42055 0.65195 -0.17143 -1.00969 73 3PZ 0.59039 1.78163 -0.96719 0.36073 -1.13656 74 4XX 0.01957 -0.00878 -0.06465 -0.02815 0.03767 75 4YY 0.01456 -0.00181 -0.02054 0.02871 0.02406 76 4ZZ -0.01816 0.00991 -0.00640 0.00941 -0.05577 77 4XY -0.02442 -0.00631 -0.04918 -0.02264 0.00746 78 4XZ 0.00807 -0.00177 0.04037 0.00588 -0.00491 79 4YZ 0.01640 0.00445 -0.00507 0.05620 0.03582 80 8 H 1S -0.13488 -0.10796 0.13893 -0.23196 -0.34620 81 2S 0.57190 0.88638 -1.11064 0.60606 0.22645 82 9 C 1S -0.00718 0.02391 -0.00401 -0.00380 -0.00348 83 2S 0.12580 -0.01590 -0.50195 0.16287 -0.25020 84 2PX -0.01030 0.04074 -0.06480 -0.11638 -0.04747 85 2PY -0.07462 -0.05858 0.21515 -0.05630 0.22499 86 2PZ -0.21643 0.46061 0.43035 -0.33081 -0.03215 87 3S -0.23362 -0.35192 1.26457 -0.53979 0.94034 88 3PX 0.02421 -0.71588 0.02084 0.34442 0.27652 89 3PY 0.20430 0.42365 -0.64843 0.14703 -1.01471 90 3PZ 0.59095 -1.77832 -0.97356 0.38649 1.12636 91 4XX 0.01961 0.00898 -0.06443 -0.02900 -0.03708 92 4YY 0.01457 0.00190 -0.02046 0.02813 -0.02476 93 4ZZ -0.01820 -0.00988 -0.00660 0.01069 0.05552 94 4XY 0.02442 -0.00649 0.04914 0.02283 0.00701 95 4XZ 0.00810 0.00162 0.04040 0.00601 0.00486 96 4YZ -0.01641 0.00430 0.00498 -0.05533 0.03709 97 10 H 1S -0.13497 0.10725 0.13806 -0.22385 0.35168 98 2S 0.57247 -0.88188 -1.11156 0.60002 -0.24227 99 11 H 1S 0.20816 -0.10796 -0.13044 -0.10413 0.04747 100 2S -0.72773 0.40603 0.48471 0.32792 -0.20913 101 12 H 1S 0.20810 0.10823 -0.13025 -0.10552 -0.04538 102 2S -0.72722 -0.40763 0.48476 0.33361 0.20252 103 13 C 1S 0.01159 0.00278 0.01474 0.01022 0.00754 104 2S -0.16142 0.06915 0.00154 0.02714 -0.24022 105 2PX 0.15747 -0.34181 0.21009 0.39767 -0.22468 106 2PY 0.10851 0.04103 0.01998 -0.02149 0.14221 107 2PZ -0.14682 0.15628 -0.02366 0.03717 -0.13186 108 3S 0.47370 -0.14077 -0.36964 -0.40106 0.65736 109 3PX -0.30601 1.24710 -0.56322 -0.49305 0.02987 110 3PY -0.14275 -0.10086 0.08694 0.13282 -0.68994 111 3PZ 0.17925 -0.70297 0.21016 0.10669 0.02009 112 4XX 0.00258 0.00763 0.03040 0.03048 -0.00962 113 4YY -0.01870 0.00262 -0.02295 -0.01570 -0.02420 114 4ZZ 0.01156 0.00380 0.00193 -0.00294 0.01062 115 4XY 0.02530 0.00081 -0.02716 0.08778 -0.03377 116 4XZ -0.00975 -0.04998 -0.01931 -0.01262 0.10706 117 4YZ -0.05044 0.01877 -0.05647 -0.02858 -0.02115 118 14 H 1S 0.14866 0.09887 0.15363 0.37281 -0.19715 119 2S -0.46109 0.67000 -0.42913 -0.55796 0.08423 120 15 H 1S 0.05333 -0.02257 0.23704 -0.15812 0.41598 121 2S -0.04512 -0.15144 0.10768 0.46916 -0.86651 122 16 C 1S 0.01157 -0.00285 0.01471 0.01006 -0.00775 123 2S -0.16152 -0.06956 0.00088 0.03223 0.23948 124 2PX 0.15771 0.34132 0.21031 0.40259 0.21560 125 2PY -0.10879 0.04086 -0.02030 0.02463 0.14161 126 2PZ -0.14671 -0.15622 -0.02435 0.03992 0.13088 127 3S 0.47392 0.14428 -0.36814 -0.41494 -0.64881 128 3PX -0.30673 -1.24613 -0.56586 -0.49276 -0.01940 129 3PY 0.14392 -0.09911 -0.08402 -0.14835 -0.68701 130 3PZ 0.17841 0.70228 0.21231 0.10686 -0.02196 131 4XX 0.00254 -0.00778 0.03030 0.03067 0.00896 132 4YY -0.01870 -0.00252 -0.02303 -0.01511 0.02452 133 4ZZ 0.01157 -0.00379 0.00198 -0.00323 -0.01055 134 4XY -0.02531 0.00088 0.02723 -0.08855 -0.03167 135 4XZ -0.00971 0.05001 -0.01886 -0.01510 -0.10678 136 4YZ 0.05045 0.01857 0.05657 0.02809 -0.02172 137 17 H 1S 0.14866 -0.09998 0.15237 0.37748 0.18869 138 2S -0.46149 -0.66927 -0.43024 -0.56004 -0.07199 139 18 H 1S 0.05339 0.02167 0.23794 -0.16753 -0.41175 140 2S -0.04474 0.15102 0.10558 0.48810 0.85539 141 19 O 1S 0.00486 -0.00105 0.00074 -0.00144 0.00415 142 2S 0.03938 0.09127 0.06001 -0.02347 0.12819 143 2PX -0.04212 0.07071 -0.13307 -0.02719 -0.01742 144 2PY 0.03300 -0.04894 0.10116 0.09906 -0.02263 145 2PZ 0.09603 0.10688 0.05672 0.03244 -0.14235 146 3S -0.16938 -0.01664 -0.10365 0.08399 -0.53331 147 3PX 0.01273 0.08024 0.18700 0.22628 -0.18632 148 3PY -0.08384 0.01750 -0.00122 -0.14013 0.07481 149 3PZ -0.10769 0.05174 0.05072 -0.07771 0.12819 150 4XX 0.01178 0.03680 0.00652 0.01767 0.01902 151 4YY 0.01551 0.02413 0.02153 -0.03673 0.05892 152 4ZZ 0.01455 0.02271 0.02315 -0.01210 0.02528 153 4XY -0.00092 0.01056 -0.02325 -0.00628 0.00882 154 4XZ 0.00247 -0.02300 -0.00340 0.00299 0.01262 155 4YZ 0.00289 -0.00478 0.02348 0.00824 0.01029 156 20 O 1S 0.00486 0.00105 0.00075 -0.00154 -0.00411 157 2S 0.03936 -0.09156 0.06010 -0.02639 -0.12752 158 2PX -0.04213 -0.07007 -0.13338 -0.02674 0.01791 159 2PY -0.03294 -0.04847 -0.10112 -0.09952 -0.02055 160 2PZ 0.09599 -0.10735 0.05589 0.03573 0.14162 161 3S -0.16953 0.01753 -0.10495 0.09627 0.53098 162 3PX 0.01268 -0.08080 0.18651 0.23052 0.18114 163 3PY 0.08376 0.01748 0.00092 0.14185 0.07165 164 3PZ -0.10747 -0.05168 0.05121 -0.08077 -0.12629 165 4XX 0.01177 -0.03674 0.00647 0.01725 -0.01943 166 4YY 0.01549 -0.02432 0.02160 -0.03808 -0.05804 167 4ZZ 0.01457 -0.02279 0.02317 -0.01268 -0.02493 168 4XY 0.00091 0.01051 0.02325 0.00648 0.00871 169 4XZ 0.00250 0.02296 -0.00326 0.00270 -0.01271 170 4YZ -0.00291 -0.00473 -0.02354 -0.00799 0.01042 171 21 C 1S 0.02185 -0.00008 0.01833 0.00261 -0.00002 172 2S -0.18914 0.00026 0.11486 -0.34807 0.00431 173 2PX 0.17900 -0.00058 0.25618 0.35536 -0.00406 174 2PY -0.00001 -0.00303 -0.00006 0.00036 0.03319 175 2PZ 0.00242 0.00017 0.05237 0.11685 -0.00131 176 3S 0.43062 -0.00075 -0.08985 1.00051 -0.01209 177 3PX -0.41433 0.00062 -0.25828 -0.82620 0.00975 178 3PY -0.00004 -0.04919 -0.00013 0.00032 0.01644 179 3PZ -0.15934 -0.00033 -0.17701 -0.64964 0.00746 180 4XX 0.01856 -0.00010 0.02927 -0.02075 0.00028 181 4YY -0.01512 0.00000 0.04662 0.00088 0.00006 182 4ZZ 0.01280 0.00000 -0.02037 0.00324 -0.00009 183 4XY 0.00000 0.01054 0.00002 0.00000 0.00088 184 4XZ 0.00621 0.00002 -0.00660 0.01313 -0.00016 185 4YZ 0.00002 -0.00885 0.00004 -0.00012 -0.00982 186 22 H 1S 0.17815 -0.00032 -0.04992 0.10735 -0.00146 187 2S -0.01231 0.00033 0.31397 0.26019 -0.00259 188 23 H 1S 0.17265 -0.00097 0.30709 0.08124 -0.00078 189 2S -0.52098 0.00114 -0.35442 -0.92633 0.01083 101 102 103 104 105 V V V V V Eigenvalues -- 0.93355 0.93760 0.94216 0.96163 1.03116 1 1 C 1S 0.00427 0.00667 0.00077 -0.00632 0.00887 2 2S -0.24784 -0.03224 -0.01010 -0.28567 0.18398 3 2PX -0.09418 -0.18348 -0.01744 -0.03667 0.06930 4 2PY -0.04576 -0.10119 0.21272 -0.16459 0.09789 5 2PZ 0.00959 0.06425 0.03516 0.04207 -0.05607 6 3S 0.33082 0.06078 0.33276 0.58627 -0.67054 7 3PX -0.01179 0.30721 0.60501 0.24605 -0.09929 8 3PY -0.16109 0.05608 -1.16809 0.41528 -0.37574 9 3PZ 0.03340 -0.13142 -0.40769 -0.13554 0.01834 10 4XX 0.01539 0.01356 -0.02802 -0.02675 0.01155 11 4YY -0.03697 0.00038 0.03767 -0.00931 0.00952 12 4ZZ -0.00022 -0.02161 -0.00694 -0.02174 0.01448 13 4XY 0.05024 0.03890 -0.01002 0.02314 0.01402 14 4XZ -0.02246 -0.00619 0.02480 0.01876 -0.01492 15 4YZ -0.00486 -0.00520 0.00413 -0.02208 0.00295 16 2 C 1S -0.00010 0.00202 0.00161 -0.01098 0.00236 17 2S -0.17842 -0.13999 -0.24757 -0.62873 0.00723 18 2PX 0.03566 -0.10375 -0.09740 0.05082 -0.02410 19 2PY -0.25226 -0.36236 -0.16539 -0.28867 0.10739 20 2PZ -0.04277 0.02196 0.02050 -0.00844 -0.02140 21 3S 0.03654 0.62236 1.26503 1.61582 -0.11480 22 3PX 0.25959 0.32472 0.69776 -0.22032 0.42613 23 3PY 0.74441 0.54413 0.34607 0.11821 0.15809 24 3PZ 0.17185 0.06703 -0.25332 -0.02353 0.10795 25 4XX -0.01491 -0.01582 -0.00394 -0.07946 0.01275 26 4YY -0.01762 0.00757 -0.01635 0.06139 -0.01437 27 4ZZ -0.01458 -0.01356 0.01848 -0.07351 0.01153 28 4XY -0.04025 -0.00153 0.02418 0.03110 -0.00904 29 4XZ 0.03753 0.00128 -0.02285 -0.00947 0.00017 30 4YZ -0.00225 -0.00331 -0.00960 -0.00539 -0.00684 31 3 C 1S -0.00009 0.00202 -0.00162 -0.01098 0.00238 32 2S -0.17863 -0.14076 0.24682 -0.62874 0.00655 33 2PX 0.03572 -0.10392 0.09720 0.05074 -0.02415 34 2PY 0.25239 0.36306 -0.16421 0.28874 -0.10724 35 2PZ -0.04257 0.02205 -0.02039 -0.00855 -0.02214 36 3S 0.03764 0.62631 -1.26255 1.61592 -0.11154 37 3PX 0.25982 0.32579 -0.69701 -0.21915 0.42130 38 3PY -0.74457 -0.54585 0.34450 -0.11861 -0.15516 39 3PZ 0.17006 0.06587 0.25311 -0.02241 0.10953 40 4XX -0.01490 -0.01580 0.00386 -0.07947 0.01282 41 4YY -0.01762 0.00751 0.01639 0.06137 -0.01406 42 4ZZ -0.01458 -0.01352 -0.01857 -0.07349 0.01129 43 4XY 0.04024 0.00146 0.02423 -0.03112 0.00916 44 4XZ 0.03751 0.00125 0.02286 -0.00952 0.00061 45 4YZ 0.00228 0.00337 -0.00954 0.00534 0.00674 46 4 C 1S 0.00426 0.00666 -0.00075 -0.00631 0.00887 47 2S -0.24767 -0.03220 0.00967 -0.28568 0.18665 48 2PX -0.09421 -0.18306 0.01668 -0.03650 0.07005 49 2PY 0.04559 0.09994 0.21321 0.16437 -0.09671 50 2PZ 0.00951 0.06428 -0.03504 0.04237 -0.05669 51 3S 0.33044 0.06299 -0.33181 0.58687 -0.68295 52 3PX -0.01055 0.30769 -0.60346 0.24561 -0.10471 53 3PY 0.16218 -0.05083 -1.16858 -0.41423 0.36696 54 3PZ 0.03363 -0.13218 0.40784 -0.13701 0.02092 55 4XX 0.01533 0.01339 0.02805 -0.02674 0.01160 56 4YY -0.03696 0.00058 -0.03768 -0.00925 0.00930 57 4ZZ -0.00016 -0.02157 0.00685 -0.02179 0.01486 58 4XY -0.05022 -0.03883 -0.01017 -0.02313 -0.01417 59 4XZ -0.02248 -0.00611 -0.02485 0.01881 -0.01521 60 4YZ 0.00489 0.00516 0.00423 0.02204 -0.00286 61 5 H 1S 0.24457 0.14848 -0.15237 -0.03432 0.02145 62 2S -0.25671 -0.37724 0.16054 -0.43033 0.29301 63 6 H 1S 0.24430 0.14738 0.15300 -0.03445 0.02197 64 2S -0.25644 -0.37497 -0.16243 -0.43006 0.29479 65 7 C 1S -0.01622 -0.00398 -0.00381 -0.00458 -0.00629 66 2S -0.32428 -0.09474 0.02943 -0.00458 -0.11420 67 2PX 0.12305 -0.01593 0.01663 0.04138 -0.02168 68 2PY -0.05510 -0.07026 -0.01260 -0.10537 -0.01162 69 2PZ -0.06185 0.19324 -0.00056 -0.00109 -0.01888 70 3S 0.70870 0.51365 0.00582 -0.23574 0.36017 71 3PX 0.18147 0.10631 -0.17332 -0.31099 0.19585 72 3PY 0.18228 0.04409 0.03653 0.08039 0.10981 73 3PZ 0.15597 -0.18304 0.02798 -0.19756 0.06927 74 4XX -0.05205 0.01293 0.00412 -0.03933 -0.02889 75 4YY 0.00099 -0.02769 0.00079 0.02578 0.01647 76 4ZZ -0.03035 0.00838 -0.01114 -0.01795 -0.01331 77 4XY 0.11066 0.02101 -0.00094 -0.08931 0.01176 78 4XZ -0.00792 -0.03033 0.01959 0.05505 0.00948 79 4YZ -0.00698 0.00966 -0.00929 -0.01615 0.01697 80 8 H 1S -0.05435 0.09512 -0.04429 -0.04368 -0.07271 81 2S -0.06510 -0.30436 0.04326 -0.10305 0.02816 82 9 C 1S -0.01622 -0.00397 0.00379 -0.00460 -0.00612 83 2S -0.32402 -0.09442 -0.02991 -0.00482 -0.11100 84 2PX 0.12311 -0.01586 -0.01680 0.04135 -0.02021 85 2PY 0.05505 0.07023 -0.01233 0.10543 0.01236 86 2PZ -0.06202 0.19335 0.00099 -0.00097 -0.01921 87 3S 0.70772 0.51265 -0.00452 -0.23434 0.34253 88 3PX 0.18080 0.10542 0.17409 -0.31044 0.19118 89 3PY -0.18179 -0.04380 0.03639 -0.08091 -0.11743 90 3PZ 0.15659 -0.18369 -0.02857 -0.19764 0.06480 91 4XX -0.05207 0.01296 -0.00419 -0.03931 -0.02886 92 4YY 0.00100 -0.02768 -0.00083 0.02577 0.01657 93 4ZZ -0.03033 0.00833 0.01114 -0.01797 -0.01351 94 4XY -0.11065 -0.02102 -0.00105 0.08931 -0.01169 95 4XZ -0.00793 -0.03026 -0.01969 0.05507 0.01006 96 4YZ 0.00698 -0.00964 -0.00935 0.01617 -0.01700 97 10 H 1S -0.05438 0.09490 0.04440 -0.04375 -0.07374 98 2S -0.06449 -0.30425 -0.04402 -0.10340 0.02856 99 11 H 1S -0.00719 0.24252 -0.07996 0.40453 -0.13247 100 2S -0.49335 -0.64659 0.43505 -0.90703 0.07395 101 12 H 1S -0.00732 0.24218 0.08073 0.40458 -0.13312 102 2S -0.49295 -0.64491 -0.43729 -0.90689 0.07453 103 13 C 1S -0.00268 0.00637 0.02904 -0.00872 0.00042 104 2S -0.51229 0.06870 -0.62755 0.30930 0.42889 105 2PX 0.09992 -0.07048 0.08990 0.13557 0.08035 106 2PY 0.09182 0.05690 0.21683 -0.01182 -0.26342 107 2PZ -0.17235 -0.13663 -0.27078 0.15661 0.31560 108 3S 0.99487 -0.19370 1.27013 -0.73481 -1.46461 109 3PX -0.25095 0.08862 0.03245 -0.20522 -0.16264 110 3PY -0.06650 0.13509 -0.46926 0.01440 0.61436 111 3PZ 0.18058 0.04430 0.43057 -0.05611 -0.65872 112 4XX 0.02443 0.01845 0.05309 -0.04783 0.00379 113 4YY -0.07594 -0.01411 -0.04413 0.06963 0.03794 114 4ZZ -0.03859 0.00195 -0.06898 0.01173 0.01716 115 4XY -0.05053 -0.03412 0.01494 0.00516 -0.10751 116 4XZ -0.00943 0.00693 -0.02044 0.00040 0.01999 117 4YZ -0.00475 0.00496 -0.01639 -0.02242 0.03601 118 14 H 1S 0.07448 0.04072 0.53438 -0.18153 -0.40475 119 2S -0.45953 0.23937 -0.98720 0.16952 1.19334 120 15 H 1S 0.18899 0.20193 0.35416 -0.23661 -0.05411 121 2S -0.38618 -0.19169 -0.76482 0.47018 0.65235 122 16 C 1S -0.00265 0.00645 -0.02901 -0.00872 0.00047 123 2S -0.51277 0.06682 0.62731 0.30922 0.42911 124 2PX 0.09993 -0.07007 -0.08947 0.13566 0.08091 125 2PY -0.09192 -0.05752 0.21651 0.01172 0.26378 126 2PZ -0.17265 -0.13749 0.27016 0.15655 0.31569 127 3S 0.99563 -0.18995 -1.26962 -0.73441 -1.46300 128 3PX -0.25095 0.08788 -0.03334 -0.20494 -0.16479 129 3PY 0.06582 -0.13377 -0.46931 -0.01344 -0.61561 130 3PZ 0.18169 0.04602 -0.43002 -0.05603 -0.65971 131 4XX 0.02451 0.01863 -0.05302 -0.04785 0.00375 132 4YY -0.07599 -0.01426 0.04401 0.06962 0.03789 133 4ZZ -0.03867 0.00173 0.06899 0.01175 0.01740 134 4XY 0.05049 0.03408 0.01507 -0.00514 0.10755 135 4XZ -0.00947 0.00692 0.02046 0.00034 0.02024 136 4YZ 0.00476 -0.00492 -0.01633 0.02243 -0.03611 137 17 H 1S 0.07496 0.04221 -0.53396 -0.18147 -0.40526 138 2S -0.46033 0.23597 0.98673 0.16917 1.19393 139 18 H 1S 0.18929 0.20307 -0.35343 -0.23685 -0.05385 140 2S -0.38669 -0.19392 0.76420 0.47006 0.65298 141 19 O 1S -0.01227 0.00204 0.00006 0.00355 -0.00493 142 2S 0.03885 -0.13543 0.03043 0.08932 0.07155 143 2PX -0.13745 0.09531 0.12452 -0.12334 -0.02909 144 2PY -0.30216 0.23190 0.00095 0.07005 -0.10749 145 2PZ 0.14741 -0.05173 0.13381 0.07297 0.15544 146 3S 0.09927 0.00314 -0.05952 -0.05387 0.00054 147 3PX 0.21272 -0.09357 -0.11189 0.11588 0.16025 148 3PY 0.49110 -0.37467 -0.00722 0.01591 0.23874 149 3PZ -0.12772 -0.00652 -0.18920 -0.04041 -0.16961 150 4XX -0.01118 -0.04837 0.04119 0.03218 0.03090 151 4YY 0.07728 -0.03258 0.00420 0.01380 0.04271 152 4ZZ -0.01961 -0.07005 -0.02950 0.05554 -0.00999 153 4XY 0.00000 0.03284 0.00282 -0.06631 -0.02746 154 4XZ 0.04482 0.01742 0.00601 -0.01081 0.01940 155 4YZ -0.02717 -0.03235 -0.00285 0.03456 -0.04195 156 20 O 1S -0.01226 0.00205 -0.00006 0.00355 -0.00497 157 2S 0.03882 -0.13546 -0.03076 0.08949 0.06788 158 2PX -0.13734 0.09569 -0.12448 -0.12334 -0.02666 159 2PY 0.30204 -0.23202 0.00042 -0.06992 0.10499 160 2PZ 0.14764 -0.05141 -0.13381 0.07291 0.15608 161 3S 0.09937 0.00301 0.05961 -0.05414 0.00822 162 3PX 0.21262 -0.09406 0.11223 0.11597 0.15536 163 3PY -0.49098 0.37485 -0.00634 -0.01605 -0.23446 164 3PZ -0.12800 -0.00700 0.18899 -0.04040 -0.17010 165 4XX -0.01117 -0.04830 -0.04130 0.03227 0.02994 166 4YY 0.07728 -0.03260 -0.00424 0.01383 0.04191 167 4ZZ -0.01965 -0.07018 0.02926 0.05556 -0.01167 168 4XY -0.00001 -0.03285 0.00274 0.06631 0.02731 169 4XZ 0.04483 0.01746 -0.00591 -0.01080 0.01972 170 4YZ 0.02718 0.03236 -0.00272 -0.03455 0.04192 171 21 C 1S -0.00352 0.00198 0.00000 0.02835 0.00032 172 2S -0.04440 -0.83952 -0.00156 0.65644 -0.49031 173 2PX -0.01211 0.22867 0.00060 -0.02743 0.32433 174 2PY -0.00003 -0.00004 0.05001 -0.00004 0.00094 175 2PZ 0.17619 -0.34913 -0.00044 0.04644 -0.09425 176 3S -0.20002 2.25562 0.00414 -1.38794 1.54406 177 3PX -0.59622 -0.06595 -0.00076 0.07905 -1.04311 178 3PY 0.00010 0.00020 -0.20284 0.00012 -0.00319 179 3PZ -0.05208 0.54418 0.00045 -0.04195 0.38590 180 4XX -0.00180 -0.02423 -0.00006 0.01057 -0.09554 181 4YY -0.08821 -0.06358 -0.00015 0.09150 -0.08488 182 4ZZ 0.04867 0.02762 0.00009 0.01479 0.12963 183 4XY 0.00000 -0.00007 0.04920 -0.00002 -0.00003 184 4XZ -0.08939 0.02073 0.00000 -0.00308 -0.02737 185 4YZ -0.00004 -0.00009 0.04313 0.00001 -0.00041 186 22 H 1S -0.00474 0.41038 0.00076 -0.03165 0.53014 187 2S 0.13202 -1.32469 -0.00184 0.38454 -1.45079 188 23 H 1S -0.18491 0.26972 0.00047 0.02021 -0.08481 189 2S -0.15276 -0.68437 -0.00168 0.44077 -0.72840 106 107 108 109 110 V V V V V Eigenvalues -- 1.03662 1.07409 1.10332 1.11335 1.16166 1 1 C 1S 0.00009 0.02077 0.00308 0.00180 -0.04207 2 2S 0.32201 0.90292 0.05443 -0.05452 -0.67536 3 2PX 0.09110 0.16407 0.06602 -0.01728 0.02974 4 2PY -0.17240 -0.21959 0.02520 -0.00007 -0.06344 5 2PZ -0.05250 -0.06387 -0.05249 0.01827 -0.04515 6 3S -1.58886 -3.50729 -0.71562 0.20517 2.19309 7 3PX -0.73867 -1.43565 0.19081 0.42411 -0.61473 8 3PY 1.21018 1.49127 -0.20205 0.10881 0.63965 9 3PZ 0.22743 0.65130 -0.12420 -0.31550 0.32578 10 4XX 0.01138 0.10785 -0.08449 -0.00443 -0.06542 11 4YY -0.02992 -0.02606 0.00855 0.00147 -0.09236 12 4ZZ 0.04097 0.02345 0.07683 0.00088 0.07327 13 4XY 0.02397 0.05889 0.02499 -0.03302 -0.03187 14 4XZ -0.03470 -0.05351 -0.07438 -0.00417 0.05131 15 4YZ -0.01148 -0.02933 -0.03814 0.01665 0.00137 16 2 C 1S 0.00173 0.02170 -0.02788 -0.00374 0.03055 17 2S -0.08942 0.21165 -0.49630 -0.03495 0.56791 18 2PX -0.01117 -0.04676 -0.07504 0.15834 0.14052 19 2PY -0.01192 0.12595 0.05662 -0.07408 -0.01370 20 2PZ -0.09804 0.04253 -0.00034 -0.07963 -0.07811 21 3S 0.40950 -1.59215 1.46785 -0.10416 -1.76270 22 3PX -0.56175 0.10909 0.26357 0.07408 -1.02370 23 3PY -0.41589 -0.28378 -0.40177 0.22059 -0.18103 24 3PZ 0.34118 0.10702 -0.41009 0.35408 0.56846 25 4XX 0.00232 -0.04423 0.01827 0.01138 -0.02787 26 4YY 0.04200 0.08811 0.00319 -0.01787 0.03832 27 4ZZ -0.02616 0.00116 -0.09578 -0.01476 0.05967 28 4XY -0.01435 -0.03716 -0.04033 0.00275 -0.02921 29 4XZ 0.05354 -0.00598 0.05714 -0.05450 0.08163 30 4YZ 0.01759 0.01520 -0.08047 -0.01629 0.01506 31 3 C 1S -0.00167 -0.02153 -0.02799 0.00401 0.03053 32 2S 0.09024 -0.20853 -0.49786 0.03970 0.56763 33 2PX 0.01105 0.04721 -0.07670 -0.15764 0.13999 34 2PY -0.01261 0.12625 -0.05627 -0.07346 0.01354 35 2PZ 0.09771 -0.04263 0.00053 0.07962 -0.07848 36 3S -0.41225 1.58328 1.47785 0.08999 -1.76167 37 3PX 0.56504 -0.10999 0.26640 -0.07686 -1.01803 38 3PY -0.41773 -0.28616 0.39731 0.21678 0.18191 39 3PZ -0.33879 -0.10278 -0.41558 -0.35114 0.57770 40 4XX -0.00221 0.04414 0.01847 -0.01157 -0.02844 41 4YY -0.04211 -0.08814 0.00239 0.01786 0.03829 42 4ZZ 0.02636 -0.00054 -0.09548 0.01565 0.06028 43 4XY -0.01427 -0.03749 0.03991 0.00245 0.02851 44 4XZ -0.05351 0.00562 0.05760 0.05404 0.08101 45 4YZ 0.01754 0.01461 0.08051 -0.01701 -0.01611 46 4 C 1S -0.00001 -0.02077 0.00287 -0.00184 -0.04203 47 2S -0.32044 -0.90296 0.04709 0.05376 -0.67501 48 2PX -0.09052 -0.16414 0.06474 0.01657 0.02975 49 2PY -0.17313 -0.21939 -0.02639 0.00017 0.06332 50 2PZ 0.05232 0.06510 -0.05209 -0.01810 -0.04562 51 3S 1.58422 3.51126 -0.68356 -0.19815 2.19129 52 3PX 0.73703 1.43350 0.19631 -0.42586 -0.61513 53 3PY 1.21285 1.48973 0.22072 0.10696 -0.63859 54 3PZ -0.22822 -0.65335 -0.12512 0.31744 0.32605 55 4XX -0.01117 -0.10714 -0.08519 0.00508 -0.06466 56 4YY 0.02998 0.02603 0.00878 -0.00159 -0.09232 57 4ZZ -0.04092 -0.02411 0.07650 -0.00145 0.07255 58 4XY 0.02375 0.05880 -0.02499 -0.03272 0.03179 59 4XZ 0.03461 0.05408 -0.07393 0.00476 0.05196 60 4YZ -0.01164 -0.03010 0.03811 0.01653 -0.00145 61 5 H 1S 0.10006 0.38789 -0.02571 -0.16345 -0.07507 62 2S 0.15713 0.59666 0.05986 -0.19518 -0.17711 63 6 H 1S -0.09977 -0.38773 -0.02548 0.16377 -0.07471 64 2S -0.15469 -0.59708 0.05710 0.19465 -0.17646 65 7 C 1S 0.01911 0.00675 0.02164 -0.00439 0.03156 66 2S 0.38043 0.18204 0.14359 -0.08378 0.59896 67 2PX 0.17888 -0.10504 -0.00537 0.02041 0.14094 68 2PY -0.10050 -0.00723 -0.11272 -0.08360 -0.14925 69 2PZ -0.02725 -0.04942 0.07560 -0.12600 0.06119 70 3S -2.15322 -0.33395 -0.25368 0.05408 -0.68753 71 3PX -0.50766 0.50085 -0.52362 0.42191 -0.19147 72 3PY 1.04707 0.49311 0.25664 0.46319 0.34241 73 3PZ -0.61671 0.69398 -0.38972 0.69797 -0.17414 74 4XX 0.00613 0.02715 -0.02334 -0.07542 0.10817 75 4YY 0.01194 0.00355 0.05633 -0.00639 0.07645 76 4ZZ -0.03069 0.01415 0.02990 0.05882 -0.05899 77 4XY -0.00940 -0.00194 -0.01369 -0.01638 -0.00672 78 4XZ 0.07235 -0.04872 -0.02552 -0.01704 0.02352 79 4YZ 0.00292 -0.01242 0.09957 0.00549 -0.02690 80 8 H 1S -0.14271 0.08865 -0.02569 0.11257 0.04117 81 2S 0.00064 0.26901 -0.15143 0.06801 0.08651 82 9 C 1S -0.01917 -0.00692 0.02151 0.00423 0.03137 83 2S -0.38112 -0.18325 0.14107 0.08295 0.59694 84 2PX -0.17885 0.10543 -0.00483 -0.02044 0.14059 85 2PY -0.10042 -0.00810 0.11185 -0.08455 0.14957 86 2PZ 0.02698 0.04840 0.07709 0.12560 0.06336 87 3S 2.15640 0.33663 -0.24203 -0.05272 -0.68273 88 3PX 0.50948 -0.49804 -0.53133 -0.41700 -0.18133 89 3PY 1.04595 0.49450 -0.24648 0.46569 -0.34774 90 3PZ 0.61788 -0.69014 -0.39777 -0.69500 -0.18579 91 4XX -0.00624 -0.02694 -0.02294 0.07563 0.10844 92 4YY -0.01180 -0.00394 0.05633 0.00590 0.07634 93 4ZZ 0.03049 -0.01444 0.02933 -0.05901 -0.05994 94 4XY -0.00959 -0.00214 0.01349 -0.01649 0.00691 95 4XZ -0.07227 0.04895 -0.02507 0.01725 0.02406 96 4YZ 0.00286 -0.01168 -0.09959 0.00634 0.02717 97 10 H 1S 0.14210 -0.08860 -0.02705 -0.11220 0.03822 98 2S -0.00009 -0.26746 -0.15415 -0.06684 0.08124 99 11 H 1S -0.08680 -0.17748 -0.05438 0.03989 0.22751 100 2S 0.06469 -0.07981 -0.09893 0.11223 0.27822 101 12 H 1S 0.08586 0.17774 -0.05248 -0.03931 0.22747 102 2S -0.06399 0.08060 -0.09854 -0.11140 0.27791 103 13 C 1S 0.00426 -0.00941 -0.02317 -0.00076 0.00915 104 2S -0.00042 -0.44856 -0.41929 -0.18367 0.21705 105 2PX 0.04729 0.02253 0.04917 -0.05675 0.19340 106 2PY -0.04315 0.06021 -0.01012 0.07860 0.03715 107 2PZ 0.01285 -0.14501 0.07340 -0.10715 -0.04749 108 3S 0.32344 1.40876 0.80954 0.60002 -0.38093 109 3PX -0.15457 -0.07983 -0.28749 0.03024 -0.41199 110 3PY 0.13703 0.33020 -0.20748 -0.35952 -0.01259 111 3PZ -0.21043 0.62618 0.08620 0.19440 0.05783 112 4XX -0.01397 -0.01008 -0.05230 0.00477 0.00251 113 4YY 0.00013 -0.01860 -0.04480 -0.01251 0.01590 114 4ZZ 0.03047 -0.02615 0.01141 -0.00907 0.01505 115 4XY -0.00307 0.00252 -0.02893 -0.00327 -0.05251 116 4XZ 0.02749 -0.00558 -0.06400 -0.05154 -0.03908 117 4YZ 0.01026 -0.00458 -0.09237 -0.00762 0.00572 118 14 H 1S -0.05552 0.08926 -0.08745 0.15745 -0.03104 119 2S 0.13180 -0.55979 -0.42383 -0.48566 -0.17735 120 15 H 1S 0.02125 0.05388 -0.08988 0.04377 0.11390 121 2S 0.05782 -0.43086 -0.03428 -0.26405 0.24568 122 16 C 1S -0.00422 0.00960 -0.02303 0.00094 0.00904 123 2S 0.00440 0.45186 -0.41359 0.18676 0.21600 124 2PX -0.04690 -0.02364 0.04946 0.05684 0.19188 125 2PY -0.04102 0.06026 0.01108 0.07836 -0.03725 126 2PZ -0.01037 0.14463 0.07557 0.10631 -0.04780 127 3S -0.33685 -1.41635 0.78848 -0.60492 -0.37436 128 3PX 0.15396 0.08362 -0.28500 -0.02903 -0.39962 129 3PY 0.13145 0.32797 0.20851 -0.36068 0.01716 130 3PZ 0.20498 -0.62660 0.08016 -0.19505 0.05701 131 4XX 0.01410 0.01055 -0.05212 -0.00433 0.00235 132 4YY 0.00022 0.01894 -0.04456 0.01286 0.01577 133 4ZZ -0.03039 0.02605 0.01157 0.00893 0.01523 134 4XY -0.00220 0.00215 0.02882 -0.00343 0.05227 135 4XZ -0.02729 0.00608 -0.06368 0.05201 -0.04026 136 4YZ 0.00986 -0.00519 0.09237 -0.00846 -0.00540 137 17 H 1S 0.05242 -0.08834 -0.08839 -0.15667 -0.02949 138 2S -0.12132 0.56378 -0.41537 0.48790 -0.17634 139 18 H 1S -0.02140 -0.05325 -0.09075 -0.04299 0.11042 140 2S -0.05264 0.43063 -0.02864 0.26445 0.24268 141 19 O 1S -0.00537 -0.00455 0.00973 0.00244 0.00481 142 2S -0.45695 0.03522 0.19847 -0.13141 0.12203 143 2PX 0.29186 -0.16240 -0.00112 -0.22036 0.16506 144 2PY 0.31155 -0.07983 -0.06255 0.30196 -0.18886 145 2PZ 0.04447 -0.03059 -0.45488 -0.37931 0.01818 146 3S 0.95566 -0.14996 -0.55947 0.27966 -0.29492 147 3PX -0.60623 0.36073 0.02659 0.33927 -0.24991 148 3PY -0.54247 0.08230 0.10165 -0.52514 0.34596 149 3PZ -0.01516 0.07725 0.80997 0.62048 -0.05682 150 4XX -0.12187 -0.02241 0.13209 -0.14800 0.05812 151 4YY -0.09668 -0.01976 -0.01262 0.02553 -0.05798 152 4ZZ -0.20917 0.06111 0.07108 0.01647 0.11421 153 4XY 0.01939 -0.01830 -0.06002 0.04434 -0.00182 154 4XZ 0.03998 0.00660 -0.00845 -0.07721 -0.02542 155 4YZ 0.00309 0.00012 -0.04747 -0.01597 0.00159 156 20 O 1S 0.00532 0.00448 0.00974 -0.00252 0.00489 157 2S 0.45737 -0.03656 0.20007 0.12970 0.12328 158 2PX -0.29195 0.16225 0.00167 0.22054 0.16639 159 2PY 0.31254 -0.08012 0.06451 0.30125 0.18878 160 2PZ -0.04281 0.03358 -0.45130 0.38335 0.01566 161 3S -0.95531 0.15331 -0.56098 -0.27472 -0.30041 162 3PX 0.60720 -0.36119 0.02257 -0.33954 -0.25472 163 3PY -0.54460 0.08273 -0.10568 -0.52391 -0.34544 164 3PZ 0.01307 -0.08236 0.80356 -0.62779 -0.05271 165 4XX 0.12199 0.02138 0.13380 0.14691 0.05903 166 4YY 0.09703 0.01992 -0.01242 -0.02547 -0.05746 167 4ZZ 0.20905 -0.06155 0.07061 -0.01709 0.11386 168 4XY 0.01954 -0.01869 0.06026 0.04375 0.00181 169 4XZ -0.03981 -0.00653 -0.00805 0.07727 -0.02512 170 4YZ 0.00340 -0.00012 0.04738 -0.01645 -0.00120 171 21 C 1S 0.00000 0.00009 -0.02132 0.00008 -0.03513 172 2S -0.00209 0.00097 -0.21615 0.00089 -0.48686 173 2PX 0.00119 -0.00070 0.11479 -0.00041 0.03006 174 2PY -0.23759 0.06981 -0.00016 -0.07745 -0.00003 175 2PZ -0.00046 -0.00016 0.04893 -0.00019 -0.03980 176 3S 0.00645 -0.00185 0.21378 -0.00068 0.91437 177 3PX -0.00395 0.00161 -0.37290 0.00172 0.11651 178 3PY 0.82554 -0.31625 0.00038 0.14828 -0.00173 179 3PZ 0.00213 0.00209 -0.57242 0.00228 0.31975 180 4XX -0.00034 0.00050 -0.13981 0.00061 -0.06246 181 4YY -0.00039 -0.00004 0.00655 0.00002 0.00581 182 4ZZ 0.00052 -0.00006 0.02739 -0.00019 -0.07338 183 4XY 0.00332 -0.03080 -0.00079 -0.15442 -0.00045 184 4XZ -0.00014 -0.00046 0.12703 -0.00054 0.14274 185 4YZ 0.09063 -0.04956 -0.00064 -0.09678 -0.00011 186 22 H 1S 0.00211 -0.00021 0.07635 -0.00047 -0.09794 187 2S -0.00631 -0.00063 0.22274 -0.00057 -0.38374 188 23 H 1S -0.00035 0.00008 -0.04143 0.00026 0.04636 189 2S -0.00279 0.00159 -0.30023 0.00114 -0.20025 111 112 113 114 115 V V V V V Eigenvalues -- 1.17373 1.20411 1.22196 1.25959 1.30557 1 1 C 1S -0.00555 0.01386 0.01536 0.02198 -0.01285 2 2S -0.08667 0.17430 0.28828 0.40575 -0.48310 3 2PX 0.00508 -0.05623 0.01595 -0.10903 0.16987 4 2PY -0.01229 0.00865 -0.01610 -0.11851 0.09818 5 2PZ 0.06848 0.03656 -0.00915 0.02874 -0.08062 6 3S 0.59223 -0.44434 0.34826 -0.35695 1.37196 7 3PX -0.09732 0.07236 -0.67655 0.57279 -1.38814 8 3PY -0.21506 -0.22783 -1.73414 0.56047 -0.50895 9 3PZ -0.14219 -0.03489 0.32691 -0.28725 0.68374 10 4XX -0.08594 0.01644 0.05535 0.00490 -0.05716 11 4YY 0.00042 0.02522 0.01992 0.07611 -0.00803 12 4ZZ 0.07732 -0.01544 -0.01934 -0.05361 0.03027 13 4XY -0.01366 -0.07090 0.03477 0.00650 0.05422 14 4XZ -0.07422 -0.03584 -0.03555 -0.03196 0.03616 15 4YZ -0.02243 -0.10736 -0.01454 0.13455 -0.03205 16 2 C 1S -0.00061 -0.00350 -0.01722 -0.01331 0.01404 17 2S -0.02331 -0.12991 -0.46081 -0.21649 0.11755 18 2PX 0.04399 0.04209 -0.11811 0.01373 -0.06391 19 2PY -0.04724 -0.08859 -0.20201 0.03335 0.37725 20 2PZ 0.03841 0.00462 0.06029 -0.05092 0.03209 21 3S -0.01834 0.02649 0.94028 0.62994 -2.44459 22 3PX -0.54819 -0.04854 0.68964 0.08675 0.19412 23 3PY 0.35268 0.54891 1.79059 -0.76515 -1.02538 24 3PZ -1.03831 -0.66582 -0.22934 0.76090 -0.10552 25 4XX 0.06620 -0.01344 0.00981 0.01918 -0.04920 26 4YY -0.02087 -0.02981 -0.16220 0.02654 0.08322 27 4ZZ -0.05830 0.01136 0.06764 -0.08431 -0.06378 28 4XY -0.07848 0.03847 -0.04386 -0.01275 0.02029 29 4XZ 0.07038 -0.07318 0.02304 -0.06191 0.02864 30 4YZ -0.11733 0.07737 0.02541 -0.03472 -0.07122 31 3 C 1S 0.00035 -0.00368 0.01702 -0.01345 -0.01424 32 2S 0.01884 -0.13522 0.45642 -0.21946 -0.12038 33 2PX -0.04519 0.04039 0.11881 0.01331 0.06374 34 2PY -0.04749 0.09082 -0.20118 -0.03189 0.37715 35 2PZ -0.03787 0.00545 -0.06035 -0.05084 -0.03202 36 3S 0.03393 0.03469 -0.93200 0.64021 2.45433 37 3PX 0.55699 -0.03837 -0.69007 0.08947 -0.19311 38 3PY 0.35287 -0.57129 1.78836 0.75602 -1.02578 39 3PZ 1.03638 -0.66636 0.22396 0.75984 0.10577 40 4XX -0.06592 -0.01344 -0.01000 0.01933 0.04845 41 4YY 0.02064 -0.03180 0.16193 0.02561 -0.08342 42 4ZZ 0.05775 0.01229 -0.06801 -0.08396 0.06441 43 4XY -0.07844 -0.03835 -0.04433 0.01338 0.01978 44 4XZ -0.07090 -0.07318 -0.02407 -0.06151 -0.02880 45 4YZ -0.11702 -0.07782 0.02450 0.03456 -0.07239 46 4 C 1S 0.00592 0.01399 -0.01511 0.02215 0.01283 47 2S 0.09320 0.17597 -0.28478 0.40946 0.48253 48 2PX -0.00522 -0.05612 -0.01646 -0.10890 -0.16913 49 2PY -0.01277 -0.00844 -0.01566 0.11854 0.09787 50 2PZ -0.06824 0.03622 0.01048 0.02892 0.08089 51 3S -0.61144 -0.43227 -0.35551 -0.36448 -1.37430 52 3PX 0.10286 0.06291 0.67951 0.57085 1.38750 53 3PY -0.21046 0.25203 -1.73368 -0.55485 -0.50703 54 3PZ 0.13950 -0.02900 -0.32957 -0.28804 -0.68481 55 4XX 0.08654 0.01710 -0.05501 0.00536 0.05793 56 4YY 0.00045 0.02564 -0.01930 0.07602 0.00794 57 4ZZ -0.07805 -0.01597 0.01877 -0.05353 -0.03100 58 4XY -0.01432 0.07042 0.03510 -0.00673 0.05398 59 4XZ 0.07369 -0.03599 0.03517 -0.03237 -0.03557 60 4YZ -0.02275 0.10747 -0.01466 -0.13462 -0.03167 61 5 H 1S -0.00446 0.09279 0.42318 -0.14967 0.21063 62 2S -0.03330 0.05090 0.60663 -0.26790 0.47794 63 6 H 1S 0.00472 0.09843 -0.42283 -0.14795 -0.21045 64 2S 0.03514 0.05814 -0.60720 -0.26464 -0.47729 65 7 C 1S 0.01659 0.00515 -0.03842 -0.02076 -0.02652 66 2S 0.15096 0.06165 -0.56078 -0.44488 -0.51080 67 2PX 0.06587 -0.04589 0.02266 -0.10936 -0.07193 68 2PY 0.02585 -0.00311 0.01531 -0.09265 0.02156 69 2PZ -0.25257 0.15983 0.09613 0.05567 -0.15938 70 3S -0.21422 -0.01888 2.61441 1.02491 0.93585 71 3PX -1.26640 -0.16142 -0.29353 0.53536 0.44180 72 3PY -0.67264 -0.13699 -1.07989 0.66243 0.29026 73 3PZ 1.42098 -0.11917 -0.04340 -0.44123 0.78331 74 4XX -0.04228 0.01393 -0.00948 -0.05002 -0.08034 75 4YY 0.01090 -0.03226 -0.00424 0.02415 -0.02739 76 4ZZ 0.11267 0.04287 -0.03230 -0.04384 0.05151 77 4XY 0.02475 -0.16290 0.05163 -0.03763 -0.02343 78 4XZ -0.05206 0.05576 -0.01460 -0.02335 0.00078 79 4YZ 0.03488 -0.00811 0.02789 0.02189 -0.03371 80 8 H 1S 0.33653 0.06476 -0.10235 -0.22179 0.00285 81 2S 0.58596 -0.20208 -0.21316 -0.40196 0.02582 82 9 C 1S -0.01689 0.00461 0.03845 -0.02092 0.02659 83 2S -0.15666 0.05375 0.56006 -0.44716 0.51154 84 2PX -0.06714 -0.04572 -0.02328 -0.10924 0.07245 85 2PY 0.02468 0.00295 0.01621 0.09256 0.02169 86 2PZ 0.25170 0.16163 -0.09403 0.05627 0.15877 87 3S 0.22124 0.01621 -2.60993 1.03647 -0.93781 88 3PX 1.26954 -0.16158 0.29031 0.53229 -0.44573 89 3PY -0.67075 0.14936 -1.08271 -0.65691 0.29022 90 3PZ -1.41961 -0.12240 0.03963 -0.44290 -0.78245 91 4XX 0.04127 0.01381 0.00986 -0.04992 0.08145 92 4YY -0.01142 -0.03236 0.00411 0.02417 0.02739 93 4ZZ -0.11234 0.04226 0.03225 -0.04409 -0.05246 94 4XY 0.02406 0.16237 0.05408 0.03718 -0.02272 95 4XZ 0.05158 0.05578 0.01543 -0.02356 0.00005 96 4YZ 0.03460 0.00789 0.02802 -0.02213 -0.03273 97 10 H 1S -0.33734 0.06282 0.10187 -0.22245 -0.00279 98 2S -0.58650 -0.20630 0.20882 -0.40318 -0.02468 99 11 H 1S 0.07157 -0.13230 0.43971 0.13660 -0.36242 100 2S 0.11736 -0.25889 0.65801 0.11050 -0.66078 101 12 H 1S -0.07303 -0.12692 -0.44089 0.13916 0.36118 102 2S -0.11908 -0.25132 -0.66106 0.11465 0.65977 103 13 C 1S 0.01692 -0.04131 0.03126 0.00905 0.02763 104 2S 0.18305 -0.83603 0.44822 0.21945 0.46188 105 2PX 0.19832 0.04231 0.04177 -0.22541 0.07690 106 2PY 0.00333 -0.06677 -0.00532 0.02794 0.04259 107 2PZ 0.04681 0.05514 0.09317 0.04395 -0.04780 108 3S -1.05910 1.83618 -2.27764 -0.93412 -1.25003 109 3PX -1.47139 0.01222 0.22813 0.49664 -0.13885 110 3PY 0.29050 -0.13106 -1.16933 0.09470 0.49799 111 3PZ 0.04158 -0.42383 -0.29240 0.34674 0.07914 112 4XX 0.02252 0.03493 0.03164 -0.04140 0.03470 113 4YY 0.01054 -0.05285 -0.00582 0.02033 0.02949 114 4ZZ -0.01529 -0.12003 0.02267 0.03528 -0.01635 115 4XY -0.02105 0.01496 0.03250 0.13086 0.01586 116 4XZ 0.13912 0.05218 0.00290 0.07365 0.02920 117 4YZ 0.02901 0.12856 -0.05709 -0.09536 0.06921 118 14 H 1S -0.15564 -0.11785 0.17669 0.03224 0.18308 119 2S -0.14493 -0.18667 0.13161 0.34354 0.18014 120 15 H 1S 0.40659 -0.12930 0.04114 0.00982 0.16691 121 2S 0.39685 -0.21576 0.16734 -0.24320 0.33247 122 16 C 1S -0.01687 -0.04095 -0.03174 0.00925 -0.02752 123 2S -0.18225 -0.83047 -0.45799 0.22193 -0.46154 124 2PX -0.20040 0.04218 -0.04275 -0.22491 -0.07729 125 2PY 0.00357 0.06676 -0.00446 -0.02772 0.04267 126 2PZ -0.04640 0.05632 -0.09202 0.04445 0.04771 127 3S 1.05568 1.80843 2.29553 -0.94615 1.24619 128 3PX 1.47556 0.02000 -0.22512 0.49594 0.13977 129 3PY 0.28908 0.14612 -1.16830 -0.08788 0.49606 130 3PZ -0.04100 -0.42778 0.28893 0.34468 -0.07863 131 4XX -0.02263 0.03536 -0.03122 -0.04131 -0.03390 132 4YY -0.01047 -0.05293 0.00522 0.02036 -0.02938 133 4ZZ 0.01546 -0.11981 -0.02414 0.03551 0.01556 134 4XY -0.02144 -0.01545 0.03149 -0.13099 0.01572 135 4XZ -0.13888 0.05165 -0.00180 0.07397 -0.02893 136 4YZ 0.02939 -0.12785 -0.05833 0.09571 0.06802 137 17 H 1S 0.15618 -0.11480 -0.17801 0.03276 -0.18211 138 2S 0.14788 -0.18402 -0.13191 0.34389 -0.17939 139 18 H 1S -0.40714 -0.12989 -0.04266 0.01038 -0.16609 140 2S -0.39845 -0.21447 -0.17150 -0.24211 -0.33263 141 19 O 1S -0.00987 0.01931 0.01173 0.00585 0.01192 142 2S -0.15953 0.27707 0.25770 -0.00469 0.32889 143 2PX -0.14337 0.21778 -0.05777 0.02814 0.11374 144 2PY 0.04152 0.00532 0.15477 -0.23901 0.11335 145 2PZ 0.27158 0.18632 0.01613 0.08614 -0.06318 146 3S 0.74992 -0.66813 -0.37530 -0.28572 -0.47803 147 3PX 0.57035 -0.34190 0.29216 -0.06335 -0.06860 148 3PY -0.01572 -0.10692 -0.21330 0.39131 -0.25573 149 3PZ -0.46415 -0.28819 -0.20978 -0.26727 0.19889 150 4XX -0.11131 0.14751 0.09624 0.03510 0.10902 151 4YY -0.05175 -0.04388 0.12796 -0.11747 0.14710 152 4ZZ 0.02608 0.14710 0.00611 0.12008 0.01297 153 4XY 0.00797 -0.03515 -0.00960 -0.00428 -0.00512 154 4XZ -0.04772 -0.05566 -0.07040 0.01394 -0.11809 155 4YZ 0.04733 0.08077 0.00851 0.02989 -0.08861 156 20 O 1S 0.00978 0.01946 -0.01140 0.00593 -0.01187 157 2S 0.15765 0.28041 -0.25306 -0.00315 -0.32830 158 2PX 0.14145 0.21759 0.06108 0.02737 -0.11415 159 2PY 0.04032 -0.00732 0.15661 0.23817 0.11371 160 2PZ -0.27206 0.18548 -0.01477 0.08686 0.06174 161 3S -0.74551 -0.67357 0.36203 -0.28860 0.47567 162 3PX -0.56733 -0.34003 -0.29833 -0.06074 0.06888 163 3PY -0.01370 0.10959 -0.21523 -0.38984 -0.25627 164 3PZ 0.46496 -0.28884 0.20789 -0.26989 -0.19538 165 4XX 0.11042 0.14889 -0.09383 0.03562 -0.10924 166 4YY 0.05232 -0.04217 -0.12915 -0.11673 -0.14717 167 4ZZ -0.02747 0.14700 -0.00296 0.12017 -0.01215 168 4XY 0.00777 0.03519 -0.00886 0.00444 -0.00456 169 4XZ 0.04812 -0.05646 0.06948 0.01362 0.11746 170 4YZ 0.04758 -0.08069 0.00761 -0.03018 -0.08792 171 21 C 1S 0.00012 -0.00532 -0.00018 -0.05555 0.00002 172 2S 0.00146 -0.02712 -0.00263 -0.91426 -0.00010 173 2PX -0.00051 0.23886 0.00100 -0.19352 0.00008 174 2PY -0.02709 0.00010 -0.02206 0.00011 -0.06441 175 2PZ 0.00027 -0.08404 -0.00075 -0.06442 -0.00001 176 3S -0.00316 0.52392 0.00692 1.84879 -0.00076 177 3PX -0.00034 0.00398 0.00145 0.68827 -0.00101 178 3PY -0.36571 0.00189 -0.45478 0.00194 -0.00311 179 3PZ -0.00130 0.21535 0.00252 0.49292 -0.00072 180 4XX 0.00033 -0.04975 -0.00070 -0.02545 -0.00049 181 4YY -0.00025 0.12505 0.00088 0.01357 0.00013 182 4ZZ 0.00038 -0.09163 -0.00085 -0.12439 0.00026 183 4XY -0.10860 -0.00009 -0.00950 0.00010 0.07066 184 4XZ -0.00079 0.12835 0.00152 0.13180 0.00027 185 4YZ -0.02369 -0.00044 0.07654 -0.00026 0.06997 186 22 H 1S 0.00035 -0.04559 -0.00065 -0.26287 0.00061 187 2S 0.00121 -0.15002 -0.00261 -0.58943 -0.00024 188 23 H 1S -0.00049 0.16586 0.00100 -0.05663 -0.00003 189 2S 0.00104 -0.26476 -0.00158 0.01855 -0.00021 116 117 118 119 120 V V V V V Eigenvalues -- 1.33187 1.37716 1.39369 1.49001 1.49427 1 1 C 1S 0.00000 -0.01690 0.00502 0.00665 -0.01494 2 2S -0.01902 -0.26386 0.11960 0.16119 -0.24528 3 2PX 0.05930 -0.00400 -0.06040 -0.08430 0.06773 4 2PY 0.02405 -0.00411 -0.00247 -0.09774 0.01740 5 2PZ -0.01157 -0.04052 -0.02156 -0.13197 -0.00161 6 3S -0.37051 0.47251 -0.19170 0.05794 1.12190 7 3PX 0.09486 -0.25481 0.08236 0.45649 -0.55726 8 3PY -0.16861 0.60837 0.02444 0.60801 -1.07501 9 3PZ -0.10496 -0.00505 -0.01851 -0.21065 0.24090 10 4XX 0.11838 -0.04601 -0.01656 -0.02026 0.03115 11 4YY 0.00223 -0.01594 0.00891 0.03472 0.01224 12 4ZZ -0.12526 0.03114 0.00930 -0.02267 -0.05255 13 4XY 0.03408 0.02223 -0.12917 -0.18502 0.02250 14 4XZ 0.08680 0.01539 -0.01058 -0.11631 0.09036 15 4YZ -0.03018 0.01118 -0.20288 -0.37881 -0.02836 16 2 C 1S -0.03057 0.01337 0.02886 -0.04257 -0.01054 17 2S -0.41539 0.14816 0.56508 -0.58151 -0.15806 18 2PX -0.04629 0.01576 -0.17063 0.01772 -0.11551 19 2PY 0.03011 0.07652 0.00992 0.07682 0.12797 20 2PZ 0.01070 -0.09789 -0.00954 -0.09128 0.07688 21 3S 1.55081 -0.61949 -1.30620 1.94110 0.10130 22 3PX 0.20140 -0.01620 0.31225 -0.37559 0.40406 23 3PY -0.13414 -0.78025 -0.20960 -0.65731 -0.23167 24 3PZ 0.28115 0.84660 -0.39303 0.97433 -0.31472 25 4XX -0.12726 -0.06575 0.02067 -0.12849 -0.08078 26 4YY -0.02140 0.07411 0.01446 0.03098 0.00477 27 4ZZ 0.10240 0.01143 0.01592 0.05264 0.04472 28 4XY 0.08312 0.00257 0.03821 -0.12279 0.12479 29 4XZ -0.04552 0.05481 -0.04720 0.00492 -0.02985 30 4YZ 0.18905 0.05148 -0.01144 0.05879 0.06355 31 3 C 1S -0.03055 -0.01329 0.02899 -0.04288 0.00868 32 2S -0.41592 -0.14620 0.56681 -0.58653 0.13270 33 2PX -0.04661 -0.01655 -0.17078 0.01232 0.11600 34 2PY -0.03220 0.07637 -0.01029 -0.08240 0.12433 35 2PZ 0.01085 0.09765 -0.00987 -0.08764 -0.08087 36 3S 1.54018 0.61564 -1.31338 1.93548 -0.01690 37 3PX 0.20278 0.01802 0.31158 -0.35861 -0.42106 38 3PY 0.13950 -0.77795 0.21237 0.66468 -0.20176 39 3PZ 0.28067 -0.84648 -0.38899 0.96056 0.35653 40 4XX -0.12756 0.06580 0.02044 -0.13185 0.07505 41 4YY -0.02110 -0.07397 0.01492 0.03120 -0.00335 42 4ZZ 0.10208 -0.01144 0.01590 0.05454 -0.04236 43 4XY -0.08278 0.00250 -0.03880 0.11634 0.13024 44 4XZ -0.04531 -0.05505 -0.04712 0.00334 0.03010 45 4YZ -0.18878 0.05158 0.01137 -0.06129 0.06104 46 4 C 1S 0.00008 0.01696 0.00475 0.00568 0.01521 47 2S -0.01908 0.26502 0.11534 0.14565 0.25215 48 2PX 0.06042 0.00347 -0.06040 -0.08079 -0.07146 49 2PY -0.02489 -0.00390 0.00274 0.09719 0.02180 50 2PZ -0.01217 0.04010 -0.02171 -0.13183 -0.00407 51 3S -0.37335 -0.47397 -0.17559 0.13014 -1.11718 52 3PX 0.08694 0.25632 0.07853 0.42389 0.57674 53 3PY 0.16980 0.60734 -0.02337 -0.55254 -1.10140 54 3PZ -0.10070 0.00462 -0.01734 -0.19820 -0.25010 55 4XX 0.11831 0.04590 -0.01721 -0.01947 -0.03202 56 4YY 0.00219 0.01608 0.00919 0.03589 -0.01067 57 4ZZ -0.12508 -0.03109 0.00934 -0.02523 0.05143 58 4XY -0.03451 0.02299 0.12917 0.18387 0.03122 59 4XZ 0.08689 -0.01562 -0.01027 -0.11164 -0.09547 60 4YZ 0.03036 0.01257 0.20279 0.37939 -0.01098 61 5 H 1S -0.01370 -0.10876 0.02317 -0.21595 0.16717 62 2S 0.02098 -0.14534 -0.01640 -0.30963 0.32570 63 6 H 1S -0.01197 0.10859 0.02258 -0.20830 -0.17666 64 2S 0.02527 0.14475 -0.01728 -0.29353 -0.33934 65 7 C 1S 0.00296 0.01675 0.01809 0.01325 -0.01439 66 2S -0.00762 0.10852 0.30485 0.19394 -0.29316 67 2PX 0.02412 -0.01363 0.05671 -0.06681 0.03401 68 2PY -0.02528 -0.01198 -0.05813 -0.05611 -0.02554 69 2PZ -0.07754 0.09770 0.05260 0.06831 0.01052 70 3S -0.19021 -0.43993 -0.84492 -0.65294 0.98374 71 3PX -0.21096 -0.36871 0.42882 0.32869 -0.76052 72 3PY 0.05502 1.85384 -0.12654 0.15418 -0.03527 73 3PZ -0.03246 -0.49730 -0.19427 -0.65132 -0.01255 74 4XX 0.15997 0.18425 -0.11097 0.04594 0.05370 75 4YY -0.00037 -0.01947 0.05079 0.06473 -0.01222 76 4ZZ -0.17078 -0.11909 0.07026 -0.09618 -0.04952 77 4XY -0.11030 -0.00286 -0.07426 0.10616 -0.10728 78 4XZ 0.12232 -0.02418 0.06168 -0.13145 0.04657 79 4YZ -0.16682 -0.04965 0.07199 -0.09644 0.04520 80 8 H 1S -0.04206 -0.17556 0.08889 -0.06257 -0.07052 81 2S 0.10297 -0.41902 0.03807 -0.15101 -0.14192 82 9 C 1S 0.00268 -0.01670 0.01828 0.01275 0.01506 83 2S -0.01211 -0.10765 0.30673 0.18243 0.30311 84 2PX 0.02351 0.01370 0.05688 -0.06495 -0.03667 85 2PY 0.02510 -0.01164 0.05820 0.05715 -0.02282 86 2PZ -0.07833 -0.09742 0.05316 0.06863 -0.00727 87 3S -0.18057 0.43712 -0.84988 -0.61165 -1.01527 88 3PX -0.20694 0.37174 0.42521 0.29121 0.77396 89 3PY -0.05426 1.85359 0.11622 -0.15639 -0.04192 90 3PZ -0.02959 0.49582 -0.19550 -0.64798 -0.01696 91 4XX 0.15934 -0.18484 -0.10988 0.04875 -0.05177 92 4YY -0.00056 0.01977 0.05070 0.06403 0.01527 93 4ZZ -0.17053 0.11936 0.06972 -0.09828 0.04532 94 4XY 0.11021 -0.00262 0.07454 -0.10095 -0.11199 95 4XZ 0.12226 0.02423 0.06170 -0.12908 -0.05245 96 4YZ 0.16698 -0.04999 -0.07169 0.09459 0.04927 97 10 H 1S -0.04258 0.17566 0.08848 -0.06498 0.06804 98 2S 0.10254 0.41873 0.03644 -0.15659 0.13521 99 11 H 1S -0.14906 -0.19326 0.19858 -0.09474 -0.00726 100 2S -0.07706 -0.26137 0.26756 0.06286 -0.13606 101 12 H 1S -0.15082 0.19421 0.19751 -0.09523 0.00331 102 2S -0.08031 0.26279 0.26612 0.05679 0.13917 103 13 C 1S 0.03122 -0.00307 -0.02708 0.02530 0.00262 104 2S 0.28325 -0.01475 -0.25445 0.17566 0.10994 105 2PX -0.05761 -0.08877 -0.09156 0.02893 -0.01365 106 2PY 0.02495 0.01441 0.00145 -0.00148 0.01141 107 2PZ -0.04114 -0.03532 -0.05493 0.15348 -0.01713 108 3S -1.10937 0.56684 1.10908 -1.51365 -0.35388 109 3PX 0.05035 0.71643 0.10137 -0.07478 0.25989 110 3PY 0.30083 -0.01595 -0.31303 0.41910 0.09180 111 3PZ 0.26660 -0.13655 -0.19124 0.35390 0.03488 112 4XX 0.11358 -0.00839 -0.03921 -0.02633 -0.00879 113 4YY 0.03705 0.00274 -0.02745 0.01624 0.00558 114 4ZZ -0.10270 0.01077 0.00944 0.01573 0.00035 115 4XY 0.04499 0.00236 -0.00489 -0.04919 0.01992 116 4XZ 0.05140 -0.05236 -0.04881 -0.05566 -0.03003 117 4YZ 0.16463 0.00767 0.02349 -0.09027 -0.01519 118 14 H 1S 0.17943 0.11173 -0.08349 0.12483 0.05751 119 2S 0.11005 0.15239 -0.09043 0.05659 0.12515 120 15 H 1S 0.18749 -0.14949 -0.05295 0.11224 0.01177 121 2S 0.00781 -0.17812 -0.20431 0.16659 -0.01200 122 16 C 1S 0.03148 0.00299 -0.02719 0.02527 -0.00161 123 2S 0.28712 0.01425 -0.25567 0.17925 -0.10369 124 2PX -0.05681 0.08826 -0.09237 0.02800 0.01482 125 2PY -0.02512 0.01430 -0.00162 0.00078 0.01166 126 2PZ -0.04138 0.03515 -0.05505 0.15264 0.02421 127 3S -1.12068 -0.56450 1.11510 -1.52469 0.29013 128 3PX 0.04794 -0.71576 0.10653 -0.06181 -0.26259 129 3PY -0.30168 -0.01477 0.31169 -0.42381 0.07359 130 3PZ 0.26632 0.13658 -0.19130 0.35559 -0.02009 131 4XX 0.11379 0.00812 -0.03926 -0.02668 0.00748 132 4YY 0.03723 -0.00283 -0.02742 0.01650 -0.00506 133 4ZZ -0.10262 -0.01065 0.00928 0.01546 0.00046 134 4XY -0.04519 0.00233 0.00498 0.04844 0.02222 135 4XZ 0.05171 0.05215 -0.04934 -0.05723 0.02724 136 4YZ -0.16496 0.00776 -0.02360 0.09076 -0.01089 137 17 H 1S 0.18047 -0.11188 -0.08288 0.12730 -0.05225 138 2S 0.11097 -0.15255 -0.08958 0.06214 -0.12283 139 18 H 1S 0.18890 0.14940 -0.05406 0.11233 -0.00719 140 2S 0.01053 0.17721 -0.20604 0.16512 0.01903 141 19 O 1S 0.00391 0.01453 0.00701 -0.02255 -0.01377 142 2S -0.00860 0.18835 -0.04965 -0.27672 -0.14356 143 2PX -0.14009 -0.34840 -0.36413 0.04937 0.05814 144 2PY -0.06256 0.19763 0.08233 -0.05282 -0.03673 145 2PZ -0.16438 0.26813 0.04944 0.06071 0.10137 146 3S -0.16215 -0.62903 -0.26948 1.03862 0.69557 147 3PX 0.28291 1.11227 1.14945 -0.04491 0.06136 148 3PY 0.06383 -0.76138 -0.48006 0.31198 0.08018 149 3PZ 0.35843 -0.92869 -0.36823 -0.12501 -0.43830 150 4XX -0.07976 0.05778 0.00877 -0.10778 -0.18148 151 4YY -0.03843 0.15896 -0.06021 -0.02222 -0.00897 152 4ZZ 0.12617 -0.05949 0.04123 -0.10316 0.07045 153 4XY -0.08926 -0.08403 -0.10201 0.08598 0.27196 154 4XZ -0.09259 0.06249 0.05314 0.01276 0.05101 155 4YZ -0.11366 0.07409 0.00394 -0.03605 0.21217 156 20 O 1S 0.00406 -0.01453 0.00698 -0.02324 0.01274 157 2S -0.00516 -0.18907 -0.05048 -0.28471 0.13093 158 2PX -0.13934 0.34668 -0.36585 0.05125 -0.05609 159 2PY 0.06165 0.19748 -0.08287 0.05442 -0.03448 160 2PZ -0.16477 -0.26778 0.05073 0.06552 -0.09849 161 3S -0.16880 0.62912 -0.26808 1.07370 -0.64797 162 3PX 0.28220 -1.10696 1.15504 -0.03952 -0.06222 163 3PY -0.06181 -0.75992 0.48279 -0.31498 0.06655 164 3PZ 0.35960 0.92666 -0.37276 -0.14569 0.43188 165 4XX -0.07857 -0.05789 0.00843 -0.11630 0.17652 166 4YY -0.03702 -0.15935 -0.06009 -0.02307 0.00778 167 4ZZ 0.12639 0.05957 0.04080 -0.10033 -0.07496 168 4XY 0.08946 -0.08368 0.10217 -0.09782 0.26792 169 4XZ -0.09355 -0.06215 0.05388 0.01552 -0.05020 170 4YZ 0.11424 0.07403 -0.00446 0.02666 0.21357 171 21 C 1S -0.01082 -0.00016 -0.06365 -0.00357 -0.00010 172 2S -0.27904 -0.00242 -0.94905 0.06547 0.00131 173 2PX -0.03914 -0.00021 -0.01520 -0.08643 -0.00186 174 2PY 0.00021 -0.23188 0.00051 0.00118 -0.04783 175 2PZ 0.00073 0.00001 0.01154 -0.00599 -0.00015 176 3S 0.47752 0.00783 3.36332 -0.53871 -0.01105 177 3PX -0.11711 0.00075 0.18562 0.27741 0.00623 178 3PY 0.00050 -1.32461 0.00273 0.00251 -0.09441 179 3PZ -0.23781 -0.00126 -0.63656 0.42154 0.00925 180 4XX -0.13975 -0.00013 -0.08251 0.06908 0.00148 181 4YY 0.03977 0.00001 0.04803 -0.09620 -0.00206 182 4ZZ 0.06361 0.00006 0.02857 -0.00667 -0.00018 183 4XY -0.00034 -0.12505 0.00047 0.00843 -0.37622 184 4XZ 0.05775 -0.00016 -0.05609 -0.04448 -0.00105 185 4YZ -0.00041 0.17195 -0.00015 0.00861 -0.39153 186 22 H 1S 0.08331 -0.00071 -0.27507 -0.04352 -0.00111 187 2S -0.14031 -0.00069 -0.22290 -0.11123 -0.00250 188 23 H 1S -0.07879 -0.00079 -0.34313 0.09953 0.00216 189 2S -0.06450 -0.00081 -0.43829 0.25288 0.00549 121 122 123 124 125 V V V V V Eigenvalues -- 1.53748 1.58191 1.58970 1.63596 1.64052 1 1 C 1S 0.00606 -0.00410 0.01560 -0.00191 0.01952 2 2S 0.28702 -0.01437 0.30642 -0.31382 0.34228 3 2PX -0.15685 -0.11134 -0.10634 0.16400 -0.06931 4 2PY -0.06795 0.02537 0.02285 0.11634 0.05885 5 2PZ 0.07557 -0.03193 -0.06407 -0.12870 0.09985 6 3S 0.18660 0.22547 -1.65827 -0.55341 -2.18605 7 3PX 0.33239 -0.27378 0.83991 -0.31453 1.15312 8 3PY 0.49835 -0.06615 0.76832 -0.83222 1.50135 9 3PZ -0.05552 0.05210 -0.27412 0.21007 -0.67661 10 4XX -0.11225 -0.05812 -0.12207 -0.05674 0.21562 11 4YY 0.05571 -0.01175 -0.00840 -0.01758 -0.03892 12 4ZZ 0.03388 0.07576 0.13077 0.09008 -0.18764 13 4XY -0.01444 -0.15830 0.01886 0.07731 -0.00657 14 4XZ -0.08924 0.11514 -0.13963 -0.05775 0.10149 15 4YZ 0.17144 -0.17396 0.06894 -0.04598 -0.01630 16 2 C 1S 0.02750 0.06380 -0.00092 -0.03850 0.00424 17 2S 0.28547 0.71429 0.08031 -0.40342 0.26059 18 2PX 0.01802 0.05141 -0.01164 -0.07621 0.03636 19 2PY 0.04901 0.00124 -0.00540 -0.07151 -0.05552 20 2PZ 0.00503 -0.05371 -0.00263 -0.01180 0.02905 21 3S -1.01703 -2.83576 0.62731 1.62820 0.41685 22 3PX -0.35412 0.83899 0.29698 0.35970 0.00211 23 3PY -0.33960 0.01879 -0.49453 0.55254 -0.54071 24 3PZ -0.22463 0.59864 0.52491 -0.05249 0.27116 25 4XX 0.04940 -0.01767 0.17275 0.06537 -0.18323 26 4YY 0.04132 0.02407 0.01768 -0.05530 0.04345 27 4ZZ -0.06338 0.04926 -0.17984 -0.03415 0.15576 28 4XY -0.01871 0.16485 -0.13393 0.12246 -0.08616 29 4XZ 0.03991 -0.13656 0.14209 -0.14297 0.00450 30 4YZ 0.00594 -0.01880 -0.25994 -0.08749 0.20262 31 3 C 1S 0.02747 0.06382 0.00081 -0.03853 -0.00414 32 2S 0.28528 0.71395 -0.08146 -0.40522 -0.26025 33 2PX 0.01796 0.05132 0.01168 -0.07643 -0.03572 34 2PY -0.04892 -0.00132 -0.00537 0.07124 -0.05547 35 2PZ 0.00503 -0.05378 0.00277 -0.01195 -0.02848 36 3S -1.01494 -2.84004 -0.62246 1.62535 -0.41979 37 3PX -0.35327 0.83776 -0.29855 0.35957 -0.00725 38 3PY 0.33958 -0.02181 -0.49432 -0.55715 -0.54154 39 3PZ -0.22460 0.59739 -0.52681 -0.05398 -0.27231 40 4XX 0.04955 -0.01750 -0.17254 0.06674 0.18378 41 4YY 0.04131 0.02390 -0.01769 -0.05563 -0.04367 42 4ZZ -0.06350 0.04921 0.17955 -0.03529 -0.15608 43 4XY 0.01885 -0.16557 -0.13368 -0.12317 -0.08542 44 4XZ 0.04012 -0.13696 -0.14190 -0.14298 -0.00284 45 4YZ -0.00571 0.01883 -0.25995 0.08911 0.20260 46 4 C 1S 0.00609 -0.00425 -0.01556 -0.00207 -0.01952 47 2S 0.28761 -0.01671 -0.30599 -0.31644 -0.34055 48 2PX -0.15688 -0.11095 0.10646 0.16441 0.06790 49 2PY 0.06797 -0.02518 0.02298 -0.11593 0.05918 50 2PZ 0.07566 -0.03216 0.06413 -0.12961 -0.09916 51 3S 0.18386 0.23932 1.65721 -0.53615 2.18869 52 3PX 0.33308 -0.27914 -0.83866 -0.32229 -1.15166 53 3PY -0.49882 0.07322 0.76820 0.84390 1.49857 54 3PZ -0.05691 0.05540 0.27394 0.21670 0.67683 55 4XX -0.11221 -0.05877 0.12191 -0.05840 -0.21659 56 4YY 0.05552 -0.01132 0.00843 -0.01724 0.03919 57 4ZZ 0.03406 0.07597 -0.13056 0.09149 0.18807 58 4XY 0.01433 0.15855 0.01782 -0.07726 -0.00602 59 4XZ -0.08944 0.11525 0.13932 -0.05849 -0.10172 60 4YZ -0.17156 0.17417 0.06775 0.04603 -0.01828 61 5 H 1S -0.05863 0.13794 -0.10741 0.15574 -0.27835 62 2S -0.25541 0.08921 -0.27384 0.38002 -0.56171 63 6 H 1S -0.05867 0.13864 0.10715 0.15765 0.27856 64 2S -0.25562 0.09155 0.27339 0.38435 0.56026 65 7 C 1S 0.01493 -0.07394 -0.03408 0.03608 -0.01004 66 2S 0.31590 -0.89620 -0.37525 0.63933 -0.06208 67 2PX -0.05530 0.05673 -0.03632 0.08362 0.01222 68 2PY -0.06366 0.04071 -0.05831 -0.06832 -0.02998 69 2PZ 0.18067 0.00367 0.11749 0.13011 -0.10268 70 3S -0.66502 3.50099 1.05462 -1.33467 -0.40010 71 3PX 0.47471 -0.04785 0.77805 -0.01636 0.44308 72 3PY 0.04047 0.98537 -0.20218 -0.20555 0.20546 73 3PZ -0.66275 0.50291 -1.19389 -0.27809 0.24600 74 4XX 0.15733 0.05439 -0.09140 -0.00385 -0.04776 75 4YY 0.04666 -0.07309 0.03904 0.07477 0.00839 76 4ZZ -0.20515 -0.03100 -0.00372 -0.05088 0.00461 77 4XY 0.10253 0.02585 0.13487 0.04540 0.00754 78 4XZ 0.04246 -0.04705 -0.00841 -0.03600 -0.00777 79 4YZ -0.18992 0.03709 0.15708 0.04517 0.01206 80 8 H 1S -0.01722 -0.33714 -0.27282 0.18127 0.05962 81 2S -0.20699 -0.31748 -0.45635 0.07344 0.13389 82 9 C 1S 0.01490 -0.07381 0.03420 0.03612 0.00988 83 2S 0.31550 -0.89483 0.37650 0.63956 0.05728 84 2PX -0.05529 0.05675 0.03589 0.08349 -0.01375 85 2PY 0.06370 -0.04094 -0.05831 0.06810 -0.03069 86 2PZ 0.18074 0.00376 -0.11736 0.13097 0.10082 87 3S -0.66379 3.49829 -1.06101 -1.33078 0.40316 88 3PX 0.47488 -0.04995 -0.77690 -0.01885 -0.44070 89 3PY -0.03963 -0.98597 -0.20003 0.20752 0.20831 90 3PZ -0.66367 0.50451 1.19234 -0.28041 -0.24275 91 4XX 0.15720 0.05478 0.09145 -0.00348 0.04845 92 4YY 0.04667 -0.07321 -0.03898 0.07473 -0.00976 93 4ZZ -0.20507 -0.03101 0.00362 -0.05099 -0.00399 94 4XY -0.10267 -0.02555 0.13496 -0.04541 0.00926 95 4XZ 0.04252 -0.04695 0.00868 -0.03597 0.00926 96 4YZ 0.18975 -0.03665 0.15741 -0.04511 0.01315 97 10 H 1S -0.01741 -0.33667 0.27334 0.18070 -0.06023 98 2S -0.20735 -0.31685 0.45667 0.07234 -0.13244 99 11 H 1S 0.18523 0.30986 -0.04744 -0.27986 -0.06394 100 2S 0.21366 0.18738 -0.12489 -0.33599 -0.13316 101 12 H 1S 0.18543 0.30999 0.04692 -0.27928 0.06428 102 2S 0.21387 0.18796 0.12465 -0.33476 0.13308 103 13 C 1S -0.04551 -0.00354 -0.04141 0.01409 -0.03480 104 2S -0.66568 0.00857 -0.54447 0.16923 -0.51382 105 2PX 0.08383 0.04968 -0.03746 0.10197 0.16226 106 2PY -0.10230 0.03886 0.04007 0.00686 -0.04695 107 2PZ 0.10601 -0.03081 0.00868 0.04710 0.07729 108 3S 1.45343 0.30524 2.27952 -0.59191 1.79341 109 3PX -0.14098 -0.14609 0.57491 -0.62321 -0.87004 110 3PY -0.18297 -0.16665 0.57141 0.23617 0.41530 111 3PZ -0.35713 -0.09823 -0.08486 0.00783 -0.36685 112 4XX 0.00801 -0.03610 0.01805 -0.09304 -0.01408 113 4YY -0.04896 -0.05049 0.03124 -0.01388 -0.02518 114 4ZZ -0.01714 0.10183 -0.07278 0.11459 0.03039 115 4XY 0.03027 0.11339 0.03640 0.37451 0.06314 116 4XZ 0.05250 0.18990 0.02503 0.26669 0.16319 117 4YZ -0.07863 0.01807 0.15658 -0.06831 -0.06154 118 14 H 1S -0.16204 -0.02113 -0.05969 -0.06979 -0.28550 119 2S -0.26998 -0.03495 0.03565 -0.11986 -0.28013 120 15 H 1S -0.18833 -0.07775 -0.26342 0.17704 -0.09295 121 2S -0.01965 0.00182 -0.25854 0.32087 0.24774 122 16 C 1S -0.04554 -0.00340 0.04141 0.01427 0.03487 123 2S -0.66619 0.01078 0.54451 0.17222 0.51614 124 2PX 0.08382 0.04921 0.03748 0.10067 -0.16276 125 2PY 0.10225 -0.03892 0.04008 -0.00726 -0.04725 126 2PZ 0.10600 -0.03099 -0.00884 0.04656 -0.07866 127 3S 1.45524 0.29658 -2.27935 -0.60225 -1.79472 128 3PX -0.14033 -0.14448 -0.57469 -0.61604 0.87446 129 3PY 0.18284 0.16860 0.57172 -0.23348 0.41599 130 3PZ -0.35706 -0.09711 0.08506 0.01036 0.36866 131 4XX 0.00802 -0.03606 -0.01788 -0.09302 0.01460 132 4YY -0.04893 -0.05041 -0.03105 -0.01345 0.02557 133 4ZZ -0.01720 0.10177 0.07239 0.11415 -0.03124 134 4XY -0.03035 -0.11309 0.03635 -0.37400 0.06660 135 4XZ 0.05256 0.18940 -0.02496 0.26546 -0.16591 136 4YZ 0.07853 -0.01797 0.15631 0.06777 -0.06195 137 17 H 1S -0.16208 -0.02028 0.05972 -0.06782 0.28687 138 2S -0.26999 -0.03410 -0.03585 -0.11773 0.28086 139 18 H 1S -0.18858 -0.07713 0.26358 0.17737 0.09248 140 2S -0.02008 0.00163 0.25848 0.31876 -0.24950 141 19 O 1S -0.01426 0.02138 0.02089 -0.01371 0.02308 142 2S -0.10054 0.24094 0.33500 -0.11639 0.55616 143 2PX -0.03174 0.07273 0.06229 -0.02165 0.10048 144 2PY 0.06429 -0.06884 0.02634 0.02061 0.12495 145 2PZ 0.03752 -0.16211 -0.00440 0.07470 0.06140 146 3S 0.52220 -0.98124 -1.03718 0.49681 -1.26536 147 3PX 0.40212 -0.71909 -0.38797 0.26914 -0.22377 148 3PY -0.13205 0.25416 -0.09335 -0.04767 -0.38501 149 3PZ -0.09291 0.67001 0.00540 -0.23896 -0.03453 150 4XX -0.25260 0.05724 0.10152 -0.05512 0.08637 151 4YY 0.11513 0.16809 0.08123 -0.03018 0.21794 152 4ZZ 0.01370 -0.02754 0.06387 -0.03748 0.05865 153 4XY 0.00865 0.01799 0.10137 0.00443 0.08138 154 4XZ -0.16648 -0.10508 -0.07956 0.01525 -0.20965 155 4YZ -0.16986 -0.01999 0.14663 -0.03515 0.04610 156 20 O 1S -0.01424 0.02129 -0.02091 -0.01387 -0.02311 157 2S -0.10026 0.23900 -0.33522 -0.12034 -0.55740 158 2PX -0.03160 0.07229 -0.06254 -0.02234 -0.10045 159 2PY -0.06429 0.06921 0.02608 -0.01972 0.12530 160 2PZ 0.03752 -0.16229 0.00481 0.07420 -0.06137 161 3S 0.52152 -0.97665 1.03830 0.50564 1.26872 162 3PX 0.40158 -0.71780 0.39004 0.27057 0.22274 163 3PY 0.13199 -0.25524 -0.09215 0.04488 -0.38633 164 3PZ -0.09295 0.67027 -0.00710 -0.23858 0.03464 165 4XX -0.25260 0.05692 -0.10180 -0.05568 -0.08711 166 4YY 0.11515 0.16740 -0.08139 -0.03178 -0.21887 167 4ZZ 0.01389 -0.02787 -0.06362 -0.03792 -0.05753 168 4XY -0.00881 -0.01751 0.10145 -0.00384 0.08147 169 4XZ -0.16656 -0.10439 0.07952 0.01676 0.20957 170 4YZ 0.16968 0.02044 0.14671 0.03542 0.04619 171 21 C 1S -0.02015 0.03856 -0.00007 -0.01700 0.00010 172 2S -0.06916 0.35111 -0.00069 -0.13355 0.00084 173 2PX 0.05993 0.03580 0.00000 -0.00622 -0.00022 174 2PY -0.00002 -0.00012 0.00098 -0.00040 -0.10629 175 2PZ 0.06423 0.11550 -0.00011 -0.01970 -0.00003 176 3S 0.58329 -1.61005 0.00310 0.59243 -0.00399 177 3PX 0.09333 -0.50258 0.00073 0.18491 -0.00068 178 3PY -0.00004 -0.00021 -0.00397 -0.00077 -0.19273 179 3PZ -0.33677 -0.29647 -0.00012 0.17568 0.00018 180 4XX -0.09364 -0.01600 -0.00005 0.00182 0.00007 181 4YY -0.03762 -0.01936 0.00008 -0.03529 0.00011 182 4ZZ 0.09410 0.01855 -0.00002 0.02852 -0.00006 183 4XY 0.00013 -0.00016 -0.10061 -0.00004 -0.00839 184 4XZ -0.17117 -0.05366 -0.00006 -0.02212 0.00035 185 4YZ 0.00013 -0.00015 -0.11024 0.00004 0.02049 186 22 H 1S -0.09686 0.25472 -0.00036 -0.11762 0.00042 187 2S 0.13926 0.37921 -0.00039 -0.23294 0.00084 188 23 H 1S 0.03004 0.08876 -0.00018 -0.00595 0.00003 189 2S -0.08025 -0.04639 -0.00011 0.01786 0.00045 126 127 128 129 130 V V V V V Eigenvalues -- 1.67748 1.69805 1.71821 1.73119 1.76149 1 1 C 1S -0.00258 0.00096 0.00414 0.00809 -0.00354 2 2S -0.11651 0.01955 0.21916 0.05632 -0.27436 3 2PX 0.10704 0.03517 -0.08032 0.04378 0.00877 4 2PY -0.10503 -0.02925 0.08367 -0.03654 0.01700 5 2PZ -0.00349 0.05007 0.08738 -0.00724 0.00930 6 3S 0.36749 0.05803 -0.31587 -0.17709 0.15530 7 3PX 0.10060 0.02686 0.00994 0.00228 -0.53970 8 3PY 0.46976 0.18427 -0.25388 -0.10250 -0.49993 9 3PZ -0.11976 -0.17471 -0.11282 -0.09780 0.20412 10 4XX 0.17862 0.28869 0.00936 0.08993 0.08799 11 4YY -0.07377 -0.00790 0.07544 0.02557 -0.03748 12 4ZZ -0.07419 -0.27599 -0.09565 -0.10846 -0.05798 13 4XY 0.08827 0.00109 0.04827 -0.03713 -0.23746 14 4XZ -0.07698 0.19644 0.27140 0.01740 0.06591 15 4YZ 0.06138 -0.00668 -0.01284 0.03333 0.05039 16 2 C 1S -0.00482 0.00805 -0.01615 -0.01321 -0.01556 17 2S 0.06569 0.05597 -0.13929 -0.10831 0.00029 18 2PX -0.11952 0.05784 0.06730 0.00077 -0.11953 19 2PY 0.05023 0.05312 -0.08434 0.00135 -0.17667 20 2PZ -0.04271 0.12613 -0.13753 0.02768 0.12839 21 3S -0.00280 -0.28793 0.72534 0.46080 0.27612 22 3PX 0.03699 0.08686 -0.20943 0.09009 0.04641 23 3PY -0.51398 -0.33295 0.47313 0.03825 1.14790 24 3PZ 0.00309 0.08477 0.26612 0.35313 0.02504 25 4XX -0.17087 -0.01557 -0.11838 0.06679 0.11483 26 4YY 0.09363 0.02741 -0.05991 0.03340 -0.06488 27 4ZZ 0.06877 -0.00396 0.17571 -0.10657 -0.08843 28 4XY -0.20459 0.11176 0.07537 0.04817 -0.06590 29 4XZ -0.03552 -0.00809 0.03759 -0.20391 -0.08619 30 4YZ 0.08592 0.26957 -0.16746 -0.08398 0.04704 31 3 C 1S -0.00487 0.00793 -0.01618 0.01319 -0.01562 32 2S 0.06405 0.05338 -0.14017 0.10821 0.00032 33 2PX -0.11952 0.05779 0.06737 -0.00137 -0.11981 34 2PY -0.05056 -0.05398 0.08384 0.00139 0.17658 35 2PZ -0.04292 0.12587 -0.13783 -0.02686 0.12818 36 3S -0.00216 -0.28419 0.72745 -0.46081 0.27965 37 3PX 0.03739 0.08677 -0.20981 -0.08953 0.04674 38 3PY 0.51286 0.33523 -0.47020 0.03756 -1.14535 39 3PZ 0.00208 0.08251 0.26325 -0.35365 0.02467 40 4XX -0.16989 -0.01505 -0.11857 -0.06631 0.11421 41 4YY 0.09346 0.02749 -0.05985 -0.03336 -0.06465 42 4ZZ 0.06789 -0.00468 0.17578 0.10596 -0.08813 43 4XY 0.20456 -0.11157 -0.07483 0.04866 0.06654 44 4XZ -0.03549 -0.00839 0.03804 0.20349 -0.08695 45 4YZ -0.08499 -0.26943 0.16689 -0.08487 -0.04748 46 4 C 1S -0.00258 0.00104 0.00423 -0.00811 -0.00344 47 2S -0.11709 0.01995 0.22007 -0.05780 -0.27344 48 2PX 0.10732 0.03553 -0.08046 -0.04348 0.00876 49 2PY 0.10514 0.02928 -0.08401 -0.03619 -0.01721 50 2PZ -0.00382 0.04978 0.08728 0.00699 0.00929 51 3S 0.37124 0.05380 -0.32363 0.17864 0.14732 52 3PX 0.09709 0.02644 0.01337 -0.00355 -0.53443 53 3PY -0.46561 -0.18404 0.25039 -0.10244 0.49582 54 3PZ -0.11908 -0.17458 -0.11325 0.09855 0.20343 55 4XX 0.17800 0.28829 0.00902 -0.08973 0.08845 56 4YY -0.07379 -0.00782 0.07521 -0.02597 -0.03760 57 4ZZ -0.07348 -0.27564 -0.09516 0.10871 -0.05841 58 4XY -0.08850 -0.00120 -0.04834 -0.03611 0.23778 59 4XZ -0.07743 0.19574 0.27073 -0.01825 0.06549 60 4YZ -0.06166 0.00663 0.01311 0.03325 -0.04997 61 5 H 1S -0.23321 -0.07194 0.08612 0.03123 0.34707 62 2S -0.20012 -0.07669 0.10061 0.04815 0.20988 63 6 H 1S -0.23217 -0.07117 0.08579 -0.03069 0.34621 64 2S -0.19838 -0.07602 0.09953 -0.04816 0.20807 65 7 C 1S 0.00307 0.00181 0.01160 -0.05551 0.00496 66 2S 0.00556 0.26014 0.07736 -0.55783 -0.08188 67 2PX 0.07680 0.05947 0.04933 -0.01235 0.04115 68 2PY 0.13567 -0.18977 0.10471 -0.08652 0.16659 69 2PZ 0.08458 0.05464 -0.00709 0.01793 -0.04176 70 3S 0.13694 -0.01804 -0.57180 2.44813 0.17901 71 3PX -0.48746 -0.02881 0.09813 -0.22043 -0.20549 72 3PY -0.02887 0.44618 -0.49157 -0.32762 -0.38008 73 3PZ -0.17763 -0.13222 -0.08303 -0.16286 0.41576 74 4XX -0.11701 0.01964 -0.06395 -0.14770 -0.03342 75 4YY 0.21985 -0.07679 0.10832 0.01633 0.13273 76 4ZZ -0.10119 0.02928 -0.04817 0.10555 -0.08363 77 4XY 0.05209 0.26720 0.18702 -0.24119 -0.21965 78 4XZ -0.20369 0.00751 -0.02539 -0.06949 0.08327 79 4YZ -0.04198 0.20095 -0.20989 0.19027 -0.06473 80 8 H 1S -0.01293 0.03923 0.02169 -0.26943 0.08002 81 2S -0.13206 -0.11550 0.10728 -0.26296 0.19406 82 9 C 1S 0.00305 0.00180 0.01175 0.05550 0.00478 83 2S 0.00509 0.25951 0.07873 0.55771 -0.08322 84 2PX 0.07672 0.05933 0.04926 0.01229 0.04132 85 2PY -0.13574 0.18962 -0.10505 -0.08651 -0.16633 86 2PZ 0.08496 0.05500 -0.00689 -0.01801 -0.04145 87 3S 0.14093 -0.01630 -0.57969 -2.44687 0.18399 88 3PX -0.48978 -0.03111 0.09872 0.21946 -0.20614 89 3PY 0.03032 -0.44495 0.49129 -0.32824 0.38112 90 3PZ -0.17909 -0.13489 -0.08509 0.16383 0.41275 91 4XX -0.11693 0.01980 -0.06342 0.14789 -0.03383 92 4YY 0.21983 -0.07686 0.10822 -0.01644 0.13281 93 4ZZ -0.10117 0.02920 -0.04858 -0.10558 -0.08351 94 4XY -0.05212 -0.26694 -0.18765 -0.24018 0.22051 95 4XZ -0.20371 0.00735 -0.02535 0.06965 0.08249 96 4YZ 0.04191 -0.20087 0.21054 0.18972 0.06426 97 10 H 1S -0.01348 0.03860 0.02212 0.26964 0.07905 98 2S -0.13293 -0.11665 0.10724 0.26310 0.19270 99 11 H 1S 0.06939 0.08415 -0.13618 0.09759 -0.22406 100 2S 0.19158 0.15262 -0.22699 0.04656 -0.47964 101 12 H 1S 0.06968 0.08420 -0.13660 -0.09776 -0.22408 102 2S 0.19197 0.15195 -0.22794 -0.04692 -0.48038 103 13 C 1S 0.00317 -0.01175 0.00703 -0.03673 0.01787 104 2S -0.09456 -0.30489 -0.07599 -0.42964 0.24028 105 2PX -0.01391 -0.03044 -0.05043 0.06488 -0.01004 106 2PY 0.00353 -0.15734 0.07429 0.04602 -0.08224 107 2PZ 0.03849 0.08563 0.18712 0.02148 -0.06682 108 3S 0.04085 0.25664 -0.27626 1.65909 -0.47867 109 3PX -0.03534 0.01575 0.20200 -0.61729 0.07149 110 3PY -0.08427 0.17690 0.18002 0.21143 0.35645 111 3PZ -0.00806 -0.09946 -0.16874 -0.24100 0.08707 112 4XX 0.02520 0.01809 -0.10168 0.00211 -0.11509 113 4YY 0.05005 0.07780 -0.18383 0.02069 0.12690 114 4ZZ -0.06726 -0.07991 0.29689 -0.04574 0.01497 115 4XY 0.10070 0.05238 -0.06235 -0.04602 -0.06101 116 4XZ 0.08153 0.03181 -0.07361 -0.01475 -0.09055 117 4YZ 0.12405 -0.23469 -0.11112 0.07994 -0.35924 118 14 H 1S -0.03640 -0.11295 0.04876 -0.22175 0.03161 119 2S 0.01479 0.07074 0.18675 -0.32982 0.12689 120 15 H 1S 0.03949 -0.07513 -0.00448 0.00523 0.01951 121 2S -0.02659 -0.00369 0.01431 0.09204 0.04617 122 16 C 1S 0.00336 -0.01140 0.00740 0.03677 0.01788 123 2S -0.09196 -0.30052 -0.07179 0.43070 0.24034 124 2PX -0.01439 -0.03073 -0.05069 -0.06470 -0.00980 125 2PY -0.00375 0.15727 -0.07405 0.04650 0.08240 126 2PZ 0.03807 0.08506 0.18677 -0.02218 -0.06690 127 3S 0.03252 0.24307 -0.29048 -1.66047 -0.47798 128 3PX -0.03280 0.01678 0.20382 0.61685 0.06986 129 3PY 0.08650 -0.17371 -0.17755 0.21068 -0.35685 130 3PZ -0.00662 -0.09811 -0.16738 0.24198 0.08670 131 4XX 0.02512 0.01786 -0.10183 -0.00215 -0.11502 132 4YY 0.05019 0.07788 -0.18398 -0.01964 0.12681 133 4ZZ -0.06727 -0.07956 0.29745 0.04476 0.01503 134 4XY -0.10049 -0.05210 0.06225 -0.04602 0.06115 135 4XZ 0.08091 0.03134 -0.07364 0.01480 -0.09031 136 4YZ -0.12440 0.23466 0.11155 0.08050 0.35948 137 17 H 1S -0.03517 -0.11154 0.05024 0.22179 0.03123 138 2S 0.01557 0.07157 0.18824 0.32955 0.12641 139 18 H 1S 0.04018 -0.07376 -0.00362 -0.00507 0.01953 140 2S -0.02734 -0.00360 0.01453 -0.09184 0.04698 141 19 O 1S 0.03925 -0.00862 0.00388 -0.00227 0.01910 142 2S 0.56297 -0.03515 0.17984 -0.14297 0.31388 143 2PX -0.02390 0.02158 0.01519 -0.05888 0.06385 144 2PY 0.08370 -0.00173 0.07662 -0.08466 -0.00299 145 2PZ -0.05695 -0.00454 0.02487 0.10982 -0.02995 146 3S -1.87053 0.20139 -0.36842 0.43679 -1.03052 147 3PX 0.10784 -0.01330 0.33036 0.52346 -0.19467 148 3PY -0.61939 0.13490 -0.36125 0.03198 -0.25776 149 3PZ 0.05570 -0.01060 -0.27001 -0.41617 0.04189 150 4XX 0.25232 0.03267 0.02114 -0.21895 0.03062 151 4YY 0.24392 -0.01836 -0.01202 0.27540 0.13959 152 4ZZ -0.09349 -0.06143 0.09327 -0.11078 0.03609 153 4XY 0.01141 -0.00862 -0.06466 0.06899 0.01439 154 4XZ -0.07437 0.07534 -0.04384 0.09097 -0.13904 155 4YZ 0.12880 -0.02759 0.10110 -0.19621 -0.00340 156 20 O 1S 0.03915 -0.00870 0.00388 0.00231 0.01910 157 2S 0.56047 -0.03709 0.18001 0.14326 0.31435 158 2PX -0.02435 0.02133 0.01542 0.05888 0.06415 159 2PY -0.08315 0.00230 -0.07663 -0.08445 0.00325 160 2PZ -0.05714 -0.00474 0.02436 -0.10995 -0.02967 161 3S -1.86462 0.20573 -0.36967 -0.43846 -1.03141 162 3PX 0.10904 -0.01273 0.32823 -0.52465 -0.19441 163 3PY 0.61766 -0.13649 0.36071 0.03168 0.25768 164 3PZ 0.05565 -0.01082 -0.26856 0.41702 0.04069 165 4XX 0.25191 0.03226 0.02172 0.21905 0.02971 166 4YY 0.24298 -0.01904 -0.01299 -0.27490 0.14078 167 4ZZ -0.09373 -0.06153 0.09367 0.11046 0.03613 168 4XY -0.01103 0.00884 0.06486 0.06873 -0.01473 169 4XZ -0.07348 0.07628 -0.04377 -0.09118 -0.13900 170 4YZ -0.12855 0.02776 -0.10173 -0.19596 0.00417 171 21 C 1S -0.03298 -0.00496 -0.01687 0.00001 -0.00518 172 2S -0.47315 0.07142 -0.18217 -0.00015 -0.30531 173 2PX 0.05418 0.05685 0.07879 -0.00020 -0.08100 174 2PY -0.00024 -0.00019 -0.00027 -0.12754 0.00022 175 2PZ -0.02867 -0.00463 -0.08018 0.00009 -0.00147 176 3S 2.13328 -0.13208 1.23268 -0.00048 0.80548 177 3PX 0.29096 -0.06211 0.02807 0.00038 0.28933 178 3PY -0.00029 -0.00029 -0.00085 -0.45244 0.00058 179 3PZ -0.56306 0.20427 -0.17515 -0.00008 -0.19069 180 4XX 0.01276 -0.04948 -0.12571 0.00032 0.10211 181 4YY 0.08142 0.00023 0.23677 -0.00040 -0.00946 182 4ZZ -0.09671 0.03061 -0.11502 0.00013 -0.05462 183 4XY 0.00002 0.00014 0.00023 0.06838 0.00002 184 4XZ -0.11991 0.05194 0.12281 -0.00032 -0.11148 185 4YZ 0.00006 0.00015 0.00053 0.20851 -0.00015 186 22 H 1S -0.05245 -0.04729 -0.01350 -0.00001 0.02836 187 2S -0.11236 -0.11453 -0.13900 0.00006 -0.13472 188 23 H 1S -0.16211 0.05003 -0.08946 -0.00001 -0.08676 189 2S -0.27440 -0.00337 -0.18652 0.00026 0.00273 131 132 133 134 135 V V V V V Eigenvalues -- 1.77606 1.79275 1.82329 1.82694 1.86578 1 1 C 1S 0.00285 -0.00842 0.00562 0.05236 -0.00898 2 2S 0.09923 -0.29749 0.21829 0.53076 0.02961 3 2PX -0.03175 0.05852 -0.04249 -0.02033 -0.03156 4 2PY 0.02715 0.05403 0.02617 0.13118 0.03635 5 2PZ -0.04295 -0.03038 0.01402 -0.01199 0.06458 6 3S -0.16715 0.48806 -0.11443 -4.21762 -0.01225 7 3PX 0.14302 -0.06867 0.32005 2.17632 0.10603 8 3PY -0.06800 -0.26756 0.15405 2.19821 -0.00390 9 3PZ 0.06591 -0.05651 -0.16030 -0.92736 -0.13093 10 4XX -0.21948 0.01263 -0.08824 0.08244 -0.07916 11 4YY 0.01782 -0.04389 0.08742 -0.08853 0.09395 12 4ZZ 0.21235 0.02714 -0.00011 -0.04475 -0.08260 13 4XY 0.08312 0.04886 0.18356 -0.02629 0.05653 14 4XZ -0.08885 0.01272 0.15894 -0.29315 0.09034 15 4YZ -0.09347 -0.05602 -0.14628 -0.00547 0.07531 16 2 C 1S -0.02143 -0.01592 -0.02551 -0.01194 -0.01788 17 2S -0.13649 0.01583 -0.09077 -0.15525 -0.24000 18 2PX 0.12829 -0.17162 0.22094 0.06539 0.02406 19 2PY -0.06456 -0.01661 -0.05094 0.13947 0.00263 20 2PZ 0.09356 -0.09349 -0.06201 -0.06738 -0.09219 21 3S 0.80816 0.46769 0.63445 1.13194 0.84231 22 3PX -0.25812 0.50722 -0.34924 0.03770 -0.23617 23 3PY 0.21652 -0.30644 -0.18944 -1.29966 -0.19394 24 3PZ -0.06411 0.04971 0.18055 -0.57800 0.07703 25 4XX 0.03297 -0.21307 -0.03446 0.04751 -0.12551 26 4YY -0.00496 -0.01926 0.06009 0.11157 0.01396 27 4ZZ -0.03172 0.20397 -0.03643 -0.16784 0.12024 28 4XY 0.07806 -0.26167 0.11358 -0.25594 0.05751 29 4XZ 0.16564 0.07218 0.16494 -0.07835 -0.02353 30 4YZ 0.10565 -0.03498 -0.02732 0.18997 0.02049 31 3 C 1S -0.02130 0.01593 -0.02553 0.01193 -0.01786 32 2S -0.13457 -0.01548 -0.09131 0.15616 -0.23993 33 2PX 0.12818 0.17128 0.22125 -0.06514 0.02426 34 2PY 0.06550 -0.01641 0.05040 0.13991 -0.00251 35 2PZ 0.09406 0.09370 -0.06220 0.06710 -0.09185 36 3S 0.80103 -0.46877 0.63718 -1.13399 0.84127 37 3PX -0.25880 -0.50703 -0.34921 -0.03762 -0.23631 38 3PY -0.22317 -0.30825 0.19397 -1.30137 0.19225 39 3PZ -0.06081 -0.05032 0.17923 0.57976 0.07594 40 4XX 0.03299 0.21333 -0.03405 -0.04819 -0.12524 41 4YY -0.00535 0.01920 0.06037 -0.11151 0.01400 42 4ZZ -0.03124 -0.20422 -0.03715 0.16833 0.11998 43 4XY -0.07914 -0.26142 -0.11274 -0.25656 -0.05754 44 4XZ 0.16600 -0.07228 0.16496 0.07776 -0.02302 45 4YZ -0.10493 -0.03487 0.02692 0.18957 -0.02070 46 4 C 1S 0.00260 0.00842 0.00577 -0.05235 -0.00898 47 2S 0.09711 0.29696 0.21984 -0.53053 0.02934 48 2PX -0.03182 -0.05846 -0.04253 0.02028 -0.03160 49 2PY -0.02651 0.05402 -0.02650 0.13099 -0.03641 50 2PZ -0.04285 0.03038 0.01398 0.01242 0.06462 51 3S -0.14859 -0.48760 -0.12709 4.21784 -0.01012 52 3PX 0.13464 0.06770 0.32584 -2.17687 0.10505 53 3PY 0.07607 -0.26681 -0.16110 2.19892 0.00531 54 3PZ 0.06941 0.05705 -0.16376 0.92625 -0.13023 55 4XX -0.21973 -0.01206 -0.08805 -0.08067 -0.07912 56 4YY 0.01831 0.04377 0.08728 0.08882 0.09380 57 4ZZ 0.21226 -0.02757 -0.00031 0.04262 -0.08241 58 4XY -0.08305 0.04922 -0.18348 -0.02716 -0.05681 59 4XZ -0.08762 -0.01252 0.15814 0.29538 0.09046 60 4YZ 0.09329 -0.05630 0.14609 -0.00705 -0.07545 61 5 H 1S -0.05099 -0.05804 -0.16792 -0.42170 0.00828 62 2S 0.02981 -0.00382 -0.10075 -0.82389 -0.07578 63 6 H 1S -0.04982 0.05863 -0.16913 0.42200 0.00859 64 2S 0.03266 0.00413 -0.10322 0.82402 -0.07540 65 7 C 1S 0.00193 -0.03084 0.01879 -0.01679 0.00090 66 2S -0.15451 -0.19942 -0.00386 -0.20650 0.38210 67 2PX -0.12449 0.14342 -0.24310 -0.02871 0.05028 68 2PY -0.04929 -0.02244 0.07548 -0.00071 -0.24028 69 2PZ -0.09711 0.06532 0.06777 0.08310 0.04680 70 3S -0.22746 1.33813 -0.09323 0.04658 -0.39020 71 3PX 0.12689 -1.34483 0.18056 0.26394 -0.35592 72 3PY -0.27306 -0.03381 0.03074 -0.16036 0.34313 73 3PZ 0.07754 -0.32719 -0.18754 -0.97405 -0.26944 74 4XX 0.14592 -0.02312 -0.11559 -0.01014 0.24325 75 4YY -0.22900 0.03638 0.27330 0.00739 -0.30230 76 4ZZ 0.08580 -0.02675 -0.13202 -0.02540 -0.01948 77 4XY 0.16240 0.06366 -0.09442 -0.06577 -0.25909 78 4XZ 0.03160 -0.33712 0.22074 -0.05141 -0.13845 79 4YZ -0.07238 0.05764 0.14697 0.00643 0.14092 80 8 H 1S 0.00720 -0.17767 0.08586 -0.15963 0.05382 81 2S 0.06406 -0.27338 -0.10247 -0.36569 -0.12398 82 9 C 1S 0.00204 0.03087 0.01873 0.01678 0.00095 83 2S -0.15312 0.19946 -0.00478 0.20581 0.38229 84 2PX -0.12442 -0.14323 -0.24321 0.02851 0.04998 85 2PY 0.04939 -0.02292 -0.07548 -0.00176 0.24036 86 2PZ -0.09756 -0.06533 0.06803 -0.08252 0.04670 87 3S -0.22937 -1.33835 -0.09196 -0.04329 -0.39028 88 3PX 0.12825 1.34449 0.18074 -0.26300 -0.35545 89 3PY 0.27188 -0.03289 -0.03073 -0.16053 -0.34217 90 3PZ 0.08243 0.32809 -0.19084 0.97391 -0.26826 91 4XX 0.14584 0.02267 -0.11565 0.00887 0.24326 92 4YY -0.22900 -0.03569 0.27335 -0.00502 -0.30228 93 4ZZ 0.08602 0.02657 -0.13205 0.02428 -0.01944 94 4XY -0.16266 0.06391 0.09433 -0.06522 0.25930 95 4XZ 0.03218 0.33733 0.22064 0.05211 -0.13782 96 4YZ 0.07224 0.05769 -0.14701 0.00600 -0.14116 97 10 H 1S 0.00820 0.17795 0.08517 0.15980 0.05425 98 2S 0.06604 0.27386 -0.10399 0.36523 -0.12346 99 11 H 1S -0.11761 -0.05211 -0.06853 -0.09462 -0.05642 100 2S -0.15644 -0.07797 0.02725 -0.41149 -0.05159 101 12 H 1S -0.11719 0.05190 -0.06908 0.09440 -0.05611 102 2S -0.15442 0.07739 0.02579 0.41113 -0.05109 103 13 C 1S 0.01982 -0.01959 0.00535 0.09354 0.00042 104 2S 0.26036 0.03983 -0.01947 0.90060 -0.04450 105 2PX -0.01352 -0.05593 -0.05264 0.03755 -0.02956 106 2PY -0.07530 -0.01989 -0.00034 -0.03863 0.06798 107 2PZ -0.09977 -0.10496 0.01367 -0.03629 0.11587 108 3S -0.63857 0.39530 -0.22119 -3.01157 -0.17999 109 3PX 0.14250 0.85059 0.22915 -0.44841 0.07361 110 3PY 0.22972 0.12537 0.03968 -0.55028 0.01210 111 3PZ 0.22459 0.10231 0.13461 0.16227 -0.03865 112 4XX -0.11544 0.04072 -0.00829 -0.12341 -0.00142 113 4YY 0.23454 0.01411 0.07070 -0.05542 -0.14081 114 4ZZ -0.13334 -0.07682 -0.06288 0.22815 0.15421 115 4XY 0.00172 0.06264 -0.00833 -0.02719 -0.03555 116 4XZ 0.04791 0.01747 0.02578 -0.01108 -0.09943 117 4YZ -0.09480 -0.04813 0.04718 -0.05665 -0.02969 118 14 H 1S 0.12261 0.09941 0.07633 0.23630 -0.02017 119 2S 0.12218 0.19562 0.02535 0.02219 0.03837 120 15 H 1S 0.06553 -0.21941 -0.00641 0.35257 0.00634 121 2S -0.00728 -0.21550 -0.10201 0.31477 0.02056 122 16 C 1S 0.01934 0.01958 0.00568 -0.09351 0.00045 123 2S 0.25499 -0.03989 -0.01614 -0.90111 -0.04501 124 2PX -0.01350 0.05591 -0.05254 -0.03763 -0.02968 125 2PY 0.07511 -0.01982 0.00040 -0.03875 -0.06799 126 2PZ -0.09923 0.10489 0.01346 0.03681 0.11619 127 3S -0.62189 -0.39450 -0.23177 3.01143 -0.18043 128 3PX 0.14333 -0.85044 0.22809 0.44822 0.07464 129 3PY -0.23298 0.12547 -0.03771 -0.55082 -0.01219 130 3PZ 0.22333 -0.10254 0.13520 -0.16262 -0.03864 131 4XX -0.11501 -0.04070 -0.00877 0.12352 -0.00161 132 4YY 0.23474 -0.01421 0.07058 0.05487 -0.14091 133 4ZZ -0.13424 0.07697 -0.06214 -0.22740 0.15456 134 4XY -0.00178 0.06268 0.00836 -0.02701 0.03520 135 4XZ 0.04822 -0.01762 0.02574 0.01078 -0.09927 136 4YZ 0.09439 -0.04760 -0.04718 -0.05598 0.02973 137 17 H 1S 0.12125 -0.09956 0.07738 -0.23642 -0.01987 138 2S 0.12155 -0.19552 0.02554 -0.02216 0.03866 139 18 H 1S 0.06382 0.21927 -0.00514 -0.35274 0.00627 140 2S -0.00846 0.21544 -0.10113 -0.31477 0.02015 141 19 O 1S 0.03729 -0.03483 0.00348 0.00837 0.03705 142 2S 0.47488 -0.31155 0.30040 0.11140 0.19131 143 2PX -0.08764 0.11135 0.16211 0.02944 -0.14226 144 2PY 0.07461 0.00559 0.01547 -0.05663 -0.05980 145 2PZ 0.03501 0.05707 -0.01029 -0.02639 0.05794 146 3S -1.60527 1.36594 -0.66936 -0.49646 -1.01596 147 3PX 0.46438 0.15165 -0.33613 -0.21718 0.05813 148 3PY -0.70952 0.17327 -0.09683 0.08820 -0.17315 149 3PZ -0.31867 -0.35585 -0.04215 0.00377 -0.02578 150 4XX 0.13493 -0.30451 0.02057 0.02769 0.20530 151 4YY 0.14618 -0.14215 0.17012 0.05064 0.13582 152 4ZZ 0.05837 0.18568 -0.02552 0.00792 -0.14313 153 4XY 0.03277 -0.12434 0.00680 0.04053 0.16545 154 4XZ -0.10621 -0.03557 0.05406 0.08921 -0.11495 155 4YZ 0.13501 -0.17990 -0.07285 0.01367 -0.02399 156 20 O 1S 0.03732 0.03480 0.00349 -0.00850 0.03706 157 2S 0.47532 0.31154 0.30013 -0.11188 0.19102 158 2PX -0.08785 -0.11108 0.16206 -0.02835 -0.14251 159 2PY -0.07497 0.00559 -0.01529 -0.05650 0.05994 160 2PZ 0.03511 -0.05715 -0.01037 0.02616 0.05797 161 3S -1.60615 -1.36554 -0.66930 0.49961 -1.01562 162 3PX 0.46500 -0.15220 -0.33639 0.21411 0.05851 163 3PY 0.71057 0.17311 0.09643 0.08617 0.17282 164 3PZ -0.31814 0.35603 -0.04225 -0.00293 -0.02550 165 4XX 0.13522 0.30433 0.02068 -0.02803 0.20523 166 4YY 0.14647 0.14216 0.16983 -0.05069 0.13599 167 4ZZ 0.05807 -0.18562 -0.02542 -0.00802 -0.14329 168 4XY -0.03281 -0.12420 -0.00671 0.04102 -0.16562 169 4XZ -0.10680 0.03546 0.05445 -0.08867 -0.11490 170 4YZ -0.13510 -0.17977 0.07278 0.01425 0.02430 171 21 C 1S -0.05089 0.00003 -0.02603 0.00007 -0.03541 172 2S -0.60947 0.00010 -0.40515 0.00041 -0.37165 173 2PX 0.08428 -0.00008 -0.12983 -0.00034 -0.03707 174 2PY 0.00009 0.04967 -0.00006 -0.00632 0.00004 175 2PZ -0.11555 0.00002 0.03420 0.00024 -0.02359 176 3S 2.93941 -0.00078 0.92144 -0.00376 1.32615 177 3PX 0.25724 0.00008 0.77061 0.00068 0.49779 178 3PY 0.00021 0.06098 -0.00009 -0.00140 -0.00002 179 3PZ -0.64047 0.00028 0.08297 0.00147 -0.24519 180 4XX -0.04464 0.00002 0.23992 0.00034 0.18915 181 4YY 0.27124 -0.00002 -0.31342 -0.00078 -0.11949 182 4ZZ -0.19178 0.00001 0.09244 0.00041 -0.04082 183 4XY -0.00026 -0.06848 0.00014 -0.07663 -0.00014 184 4XZ 0.05897 -0.00005 -0.21827 -0.00034 -0.18312 185 4YZ -0.00024 -0.09816 0.00010 -0.08054 0.00000 186 22 H 1S -0.05268 0.00006 -0.23169 -0.00019 -0.10094 187 2S -0.21206 -0.00007 -0.15115 -0.00010 -0.09656 188 23 H 1S -0.30951 0.00012 -0.03721 0.00055 -0.13417 189 2S -0.36736 0.00017 0.20494 0.00095 0.02075 136 137 138 139 140 V V V V V Eigenvalues -- 1.89713 1.92386 1.93222 1.96645 1.99090 1 1 C 1S 0.01056 -0.00200 -0.00559 0.00057 0.00051 2 2S 0.22171 0.11051 -0.14286 0.03865 0.00115 3 2PX 0.01176 -0.08950 0.05255 -0.02683 -0.01114 4 2PY -0.06002 0.04658 -0.01282 0.08209 0.10424 5 2PZ 0.02634 0.02378 -0.05359 0.01271 0.01981 6 3S -1.04867 0.36451 0.14297 -0.40994 -0.06125 7 3PX 0.26618 0.06272 -0.08701 0.49530 0.30626 8 3PY 0.60384 -0.28852 0.05430 -0.23764 -0.33706 9 3PZ -0.33207 0.12148 0.06329 -0.23347 -0.27359 10 4XX 0.04099 -0.13269 0.14251 0.00565 0.12845 11 4YY 0.03798 -0.00491 -0.02587 -0.01654 -0.01074 12 4ZZ -0.09549 0.13765 -0.11266 0.00421 -0.11070 13 4XY -0.11049 -0.00220 -0.08346 0.09560 0.12811 14 4XZ -0.02683 -0.12988 -0.06025 -0.00595 0.02451 15 4YZ -0.02606 -0.09305 -0.08311 -0.03114 -0.04065 16 2 C 1S -0.00294 0.01246 0.01651 -0.03854 -0.04050 17 2S -0.09540 0.13886 -0.30516 -0.52088 -0.66827 18 2PX -0.02357 -0.09955 0.05038 0.03618 0.07996 19 2PY 0.05248 -0.04610 0.10067 0.08089 0.11059 20 2PZ -0.13687 -0.17888 0.08564 0.03692 0.02424 21 3S 0.39981 -0.40468 0.22433 1.67266 2.00495 22 3PX -0.08995 -0.01261 -0.10907 0.13714 -0.05653 23 3PY -0.48381 0.82956 -0.24513 -0.11798 0.15526 24 3PZ 0.55276 -0.03332 -0.04022 -0.12181 0.22961 25 4XX -0.06455 -0.19513 0.24527 -0.11560 -0.17240 26 4YY 0.01402 0.08998 -0.02471 0.20064 0.41681 27 4ZZ 0.05026 0.12420 -0.15427 -0.05000 -0.16100 28 4XY 0.09340 -0.09813 -0.03362 -0.03877 -0.02824 29 4XZ -0.36910 -0.01349 0.07839 0.11696 0.02051 30 4YZ -0.15316 -0.17187 -0.05981 0.00065 -0.00587 31 3 C 1S 0.00299 -0.01239 0.01658 0.03853 0.04057 32 2S 0.09615 -0.13827 -0.30443 0.52079 0.66575 33 2PX 0.02345 0.09951 0.05007 -0.03619 -0.08007 34 2PY 0.05263 -0.04586 -0.10043 0.08088 0.10975 35 2PZ 0.13700 0.17925 0.08518 -0.03691 -0.02424 36 3S -0.40223 0.40192 0.22093 -1.67233 -2.00134 37 3PX 0.09083 0.01296 -0.10963 -0.13733 0.05624 38 3PY -0.48519 0.82685 0.24221 -0.11788 0.15888 39 3PZ -0.55228 0.03295 -0.04013 0.12142 -0.22995 40 4XX 0.06448 0.19607 0.24476 0.11555 0.17219 41 4YY -0.01418 -0.09012 -0.02485 -0.20065 -0.41717 42 4ZZ -0.05009 -0.12497 -0.15359 0.05005 0.16198 43 4XY 0.09330 -0.09806 0.03365 -0.03879 -0.02825 44 4XZ 0.36885 0.01338 0.07884 -0.11694 -0.02022 45 4YZ -0.15333 -0.17151 0.06043 0.00059 -0.00628 46 4 C 1S -0.01055 0.00193 -0.00567 -0.00057 -0.00043 47 2S -0.22198 -0.11160 -0.14294 -0.03857 -0.00083 48 2PX -0.01166 0.08980 0.05227 0.02681 0.01085 49 2PY -0.06015 0.04626 0.01291 0.08214 0.10466 50 2PZ -0.02641 -0.02398 -0.05351 -0.01272 -0.01961 51 3S 1.04892 -0.36315 0.14766 0.40980 0.05983 52 3PX -0.26707 -0.06430 -0.08903 -0.49515 -0.30534 53 3PY 0.60450 -0.28725 -0.05221 -0.23765 -0.33801 54 3PZ 0.33228 -0.12052 0.06462 0.23355 0.27344 55 4XX -0.04079 0.13313 0.14192 -0.00552 -0.12856 56 4YY -0.03805 0.00496 -0.02563 0.01647 0.01042 57 4ZZ 0.09541 -0.13827 -0.11231 -0.00426 0.11139 58 4XY -0.11044 -0.00219 0.08349 0.09553 0.12935 59 4XZ 0.02667 0.12953 -0.06022 0.00605 -0.02427 60 4YZ -0.02609 -0.09260 0.08314 -0.03134 -0.04166 61 5 H 1S -0.01605 -0.01195 -0.03654 -0.07731 -0.11696 62 2S -0.14011 0.03242 0.02707 -0.05894 0.00191 63 6 H 1S 0.01625 0.01211 -0.03616 0.07731 0.11794 64 2S 0.14062 -0.03166 0.02785 0.05889 -0.00259 65 7 C 1S -0.02501 0.03590 0.00717 0.01960 -0.02783 66 2S -0.10252 0.86786 0.02516 -0.06682 -0.26002 67 2PX 0.13845 0.09279 -0.05281 0.01465 -0.03454 68 2PY 0.06502 -0.02360 -0.00860 0.03356 0.07371 69 2PZ 0.03565 0.12638 -0.03225 -0.12401 -0.02273 70 3S 0.16792 -2.17185 -0.27707 -0.48752 1.06582 71 3PX -0.02570 0.79975 0.08327 0.06973 -0.40297 72 3PY 0.28324 -0.07182 -0.06342 -0.46715 -0.71000 73 3PZ -0.35254 -0.25261 0.14998 0.54380 0.17548 74 4XX -0.01397 -0.00762 0.04570 0.10872 0.03489 75 4YY -0.00731 0.06309 -0.02941 -0.07126 0.04887 76 4ZZ -0.00755 -0.13705 -0.02036 -0.02826 -0.05283 77 4XY 0.10684 -0.19543 0.11711 -0.03696 -0.07077 78 4XZ -0.19839 0.04180 0.13670 -0.02026 0.02923 79 4YZ -0.15167 -0.08373 0.10990 -0.09900 -0.14837 80 8 H 1S -0.19738 0.25233 0.12243 0.19377 -0.08191 81 2S -0.12604 0.21009 0.09272 0.31175 0.11308 82 9 C 1S 0.02498 -0.03592 0.00730 -0.01959 0.02786 83 2S 0.10155 -0.86825 0.02760 0.06694 0.26044 84 2PX -0.13843 -0.09245 -0.05265 -0.01466 0.03381 85 2PY 0.06454 -0.02375 0.00874 0.03356 0.07382 86 2PZ -0.03570 -0.12664 -0.03201 0.12405 0.02293 87 3S -0.16571 2.17272 -0.28307 0.48698 -1.06733 88 3PX 0.02635 -0.79943 0.08499 -0.06973 0.40251 89 3PY 0.28357 -0.07111 0.06331 -0.46694 -0.71038 90 3PZ 0.35327 0.25421 0.14992 -0.54399 -0.17646 91 4XX 0.01347 0.00767 0.04575 -0.10867 -0.03458 92 4YY 0.00792 -0.06331 -0.02927 0.07126 -0.04882 93 4ZZ 0.00759 0.13720 -0.02074 0.02819 0.05254 94 4XY 0.10648 -0.19538 -0.11661 -0.03697 -0.07128 95 4XZ 0.19863 -0.04154 0.13695 0.02018 -0.02895 96 4YZ -0.15137 -0.08368 -0.10977 -0.09903 -0.14878 97 10 H 1S 0.19715 -0.25216 0.12329 -0.19369 0.08211 98 2S 0.12616 -0.20937 0.09343 -0.31175 -0.11342 99 11 H 1S -0.05330 0.21893 0.06995 0.30128 0.54609 100 2S -0.12951 0.19833 -0.00353 0.04317 0.09947 101 12 H 1S 0.05335 -0.21909 0.07017 -0.30130 -0.54535 102 2S 0.12930 -0.19932 -0.00283 -0.04314 -0.09852 103 13 C 1S -0.01406 0.01783 -0.01564 -0.01909 -0.02566 104 2S 0.15609 0.42437 0.45227 -0.18320 -0.25181 105 2PX 0.09503 -0.03230 -0.01894 -0.01123 0.01766 106 2PY 0.00536 -0.03578 0.22054 0.05782 0.09185 107 2PZ -0.11875 -0.06739 -0.05897 -0.03026 -0.00469 108 3S 0.32857 -1.54894 -0.24096 0.89951 1.15040 109 3PX -1.03468 0.36526 0.01160 0.15726 -0.17958 110 3PY -0.08805 -0.52936 -0.39718 -0.08690 -0.33891 111 3PZ -0.04913 0.47968 0.25425 -0.11770 -0.27853 112 4XX 0.11850 0.19639 0.37781 -0.00519 0.04771 113 4YY 0.04503 -0.00160 -0.42005 0.01532 0.01193 114 4ZZ -0.18661 -0.20869 0.02227 -0.01869 -0.08632 115 4XY -0.21016 -0.04017 0.03813 0.10340 0.02372 116 4XZ -0.11695 0.02931 -0.00123 0.07246 0.05037 117 4YZ 0.03378 -0.04477 0.04546 0.12172 0.26894 118 14 H 1S -0.26830 0.04845 -0.21045 0.00560 -0.09538 119 2S -0.29894 0.16792 0.02945 -0.11585 -0.17839 120 15 H 1S 0.13563 -0.09661 -0.15121 -0.07984 -0.03882 121 2S 0.30653 -0.07216 -0.00501 -0.15306 -0.08895 122 16 C 1S 0.01410 -0.01789 -0.01563 0.01909 0.02572 123 2S -0.15588 -0.42308 0.45319 0.18305 0.25158 124 2PX -0.09485 0.03232 -0.01915 0.01127 -0.01770 125 2PY 0.00553 -0.03623 -0.22041 0.05785 0.09171 126 2PZ 0.11856 0.06698 -0.05917 0.03028 0.00503 127 3S -0.32875 1.54939 -0.24429 -0.89922 -1.15157 128 3PX 1.03420 -0.36555 0.01346 -0.15727 0.17952 129 3PY -0.08871 -0.52854 0.39805 -0.08682 -0.33863 130 3PZ 0.04907 -0.47936 0.25575 0.11764 0.27865 131 4XX -0.11886 -0.19545 0.37838 0.00513 -0.04827 132 4YY -0.04456 0.00052 -0.41999 -0.01530 -0.01176 133 4ZZ 0.18650 0.20879 0.02156 0.01876 0.08679 134 4XY -0.21014 -0.04006 -0.03850 0.10341 0.02361 135 4XZ 0.11725 -0.02940 -0.00103 -0.07239 -0.05022 136 4YZ 0.03387 -0.04423 -0.04521 0.12176 0.26814 137 17 H 1S 0.26852 -0.04919 -0.21026 -0.00553 0.09581 138 2S 0.29876 -0.16780 0.03015 0.11572 0.17833 139 18 H 1S -0.13552 0.09605 -0.15175 0.07985 0.03932 140 2S -0.30639 0.07220 -0.00544 0.15304 0.08896 141 19 O 1S 0.00004 0.02238 0.00777 0.01885 -0.02675 142 2S 0.12195 0.39604 0.25894 -0.18257 -0.07171 143 2PX 0.09372 -0.00174 0.02029 0.15866 -0.09713 144 2PY 0.05885 -0.03316 0.01466 -0.23856 0.16035 145 2PZ -0.02269 -0.04955 -0.00476 -0.18443 0.06432 146 3S -0.18976 -1.43685 -0.76284 0.00888 0.64191 147 3PX -0.13898 -0.38666 0.15083 -0.23659 0.26084 148 3PY -0.16966 -0.03705 -0.29049 0.29572 -0.03760 149 3PZ -0.03397 0.28046 -0.13231 0.35127 -0.11254 150 4XX 0.12762 0.05550 -0.08347 -0.06516 0.05301 151 4YY -0.11819 0.30511 0.11099 0.18213 -0.25499 152 4ZZ 0.00875 -0.11120 0.07602 -0.13884 0.08224 153 4XY -0.09246 0.22005 0.08682 -0.12780 -0.02247 154 4XZ -0.03368 0.05468 -0.12850 0.00514 0.04868 155 4YZ 0.22129 -0.06055 0.07807 0.11227 -0.03012 156 20 O 1S -0.00011 -0.02236 0.00782 -0.01885 0.02678 157 2S -0.12255 -0.39576 0.25971 0.18250 0.07295 158 2PX -0.09341 0.00179 0.02019 -0.15871 0.09712 159 2PY 0.05879 -0.03305 -0.01456 -0.23860 0.15995 160 2PZ 0.02256 0.04950 -0.00485 0.18444 -0.06418 161 3S 0.19236 1.43555 -0.76586 -0.00869 -0.64467 162 3PX 0.13836 0.38692 0.15012 0.23669 -0.26073 163 3PY -0.17047 -0.03660 0.29052 0.29581 -0.03644 164 3PZ 0.03431 -0.28067 -0.13159 -0.35137 0.11223 165 4XX -0.12796 -0.05601 -0.08354 0.06517 -0.05253 166 4YY 0.11780 -0.30497 0.11187 -0.18217 0.25530 167 4ZZ -0.00850 0.11164 0.07575 0.13885 -0.08246 168 4XY -0.09204 0.21979 -0.08736 -0.12777 -0.02231 169 4XZ 0.03399 -0.05541 -0.12832 -0.00512 -0.04793 170 4YZ 0.22140 -0.06088 -0.07761 0.11226 -0.02990 171 21 C 1S 0.00006 0.00000 -0.02602 0.00000 -0.00006 172 2S 0.00064 -0.00036 -0.39785 0.00002 -0.00015 173 2PX 0.00004 -0.00007 -0.04344 0.00001 0.00013 174 2PY 0.06913 -0.12148 0.00020 0.31931 -0.09224 175 2PZ 0.00008 -0.00003 -0.04293 0.00002 -0.00012 176 3S -0.00244 0.00086 1.40547 0.00002 0.00200 177 3PX -0.00066 -0.00023 0.19716 0.00009 0.00056 178 3PY -0.04003 0.02066 0.00000 -0.15499 0.19545 179 3PZ 0.00047 -0.00076 -0.46767 0.00007 0.00019 180 4XX -0.00019 0.00000 0.08907 -0.00004 0.00014 181 4YY 0.00002 0.00041 0.11930 -0.00005 -0.00040 182 4ZZ 0.00013 -0.00036 -0.18211 0.00009 0.00028 183 4XY -0.14751 0.08334 -0.00016 -0.45361 0.28928 184 4XZ 0.00016 -0.00004 -0.02939 0.00000 0.00027 185 4YZ 0.08622 -0.08624 0.00020 0.38465 -0.23607 186 22 H 1S 0.00010 0.00041 0.06535 -0.00008 -0.00065 187 2S 0.00020 0.00008 -0.02631 0.00003 -0.00018 188 23 H 1S 0.00025 -0.00020 -0.21555 0.00003 -0.00027 189 2S 0.00008 -0.00029 -0.14154 0.00005 0.00002 141 142 143 144 145 V V V V V Eigenvalues -- 2.00902 2.02537 2.04851 2.05056 2.07262 1 1 C 1S 0.01514 0.01759 0.01732 -0.02866 -0.00102 2 2S -0.02518 0.25425 0.39692 -0.97817 -0.05009 3 2PX -0.05487 -0.08333 -0.05490 0.26955 0.03678 4 2PY -0.08043 -0.11888 -0.16713 0.00040 -0.03093 5 2PZ 0.02613 0.04661 0.01117 -0.14378 -0.03867 6 3S -0.25029 -0.36329 -0.34665 3.86495 0.25309 7 3PX 0.06634 0.20618 0.19782 -1.60212 -0.09299 8 3PY 0.14825 0.13329 0.09691 -2.45802 0.16923 9 3PZ -0.02861 -0.06905 -0.10266 0.86037 -0.02427 10 4XX -0.02332 0.02016 0.15785 -0.03725 0.20446 11 4YY -0.05665 -0.18297 -0.31663 -0.00434 -0.04643 12 4ZZ 0.13964 0.22436 0.22678 0.13335 -0.13359 13 4XY -0.33959 -0.10530 0.11434 0.01796 0.02500 14 4XZ 0.05328 0.02584 0.09259 -0.14720 0.00397 15 4YZ 0.20207 0.03772 -0.08359 0.03705 -0.06211 16 2 C 1S 0.02123 0.01035 -0.01948 -0.02350 0.02171 17 2S -0.58117 -0.18657 0.20001 -0.01922 -0.17647 18 2PX -0.04983 0.02199 -0.01302 -0.31371 0.07052 19 2PY 0.20049 0.03399 -0.09651 -0.06202 0.06300 20 2PZ -0.01263 0.06011 -0.00197 0.24098 -0.09374 21 3S 0.66794 0.15869 0.06863 0.06554 -0.24149 22 3PX 0.00093 0.12489 0.35743 0.47961 -0.00435 23 3PY -0.79475 0.10767 0.34473 0.75225 -0.05132 24 3PZ 0.12112 -0.30950 0.00530 -0.41777 0.45149 25 4XX 0.01986 -0.04132 -0.12686 0.07452 0.09985 26 4YY -0.08772 -0.11630 0.08211 0.00145 -0.01922 27 4ZZ 0.17948 0.18296 -0.02416 -0.11286 -0.02356 28 4XY 0.01123 -0.17103 -0.16739 -0.14266 -0.08111 29 4XZ 0.00174 0.22360 0.11975 -0.10277 -0.01764 30 4YZ 0.05399 0.08574 0.05321 0.18503 -0.17185 31 3 C 1S 0.02096 0.01026 -0.01834 0.02452 0.02168 32 2S -0.58390 -0.18742 0.20081 0.00804 -0.17656 33 2PX -0.05006 0.02222 0.00143 0.31387 0.06951 34 2PY -0.20067 -0.03406 0.09351 -0.06715 -0.06288 35 2PZ -0.01142 0.06033 -0.01318 -0.24078 -0.09315 36 3S 0.67830 0.16284 0.06389 -0.06830 -0.24313 37 3PX 0.00102 0.12445 0.33540 -0.49587 -0.00272 38 3PY 0.79329 -0.10741 -0.30955 0.76925 0.04872 39 3PZ 0.12016 -0.30918 0.02540 0.41715 0.45094 40 4XX 0.01926 -0.04169 -0.12992 -0.06817 0.10023 41 4YY -0.08608 -0.11561 0.08158 -0.00570 -0.01956 42 4ZZ 0.17862 0.18275 -0.01881 0.11437 -0.02371 43 4XY -0.01151 0.17078 0.16086 -0.14991 0.08165 44 4XZ 0.00141 0.22357 0.12443 0.09698 -0.01774 45 4YZ -0.05527 -0.08609 -0.04432 0.18792 0.17175 46 4 C 1S 0.01508 0.01760 0.01861 0.02786 -0.00113 47 2S -0.02734 0.25451 0.44142 0.95808 -0.05332 48 2PX -0.05429 -0.08342 -0.06727 -0.26671 0.03764 49 2PY 0.08008 0.11873 0.16708 -0.00712 0.03108 50 2PZ 0.02586 0.04658 0.01763 0.14316 -0.03912 51 3S -0.24244 -0.36451 -0.52377 -3.84452 0.26669 52 3PX 0.06482 0.20736 0.27068 1.59073 -0.09958 53 3PY -0.14149 -0.13342 -0.21012 -2.45144 -0.16106 54 3PZ -0.02681 -0.06946 -0.14226 -0.85401 -0.02172 55 4XX -0.02326 0.02025 0.15961 0.02985 0.20464 56 4YY -0.05678 -0.18298 -0.31602 0.01894 -0.04633 57 4ZZ 0.13994 0.22426 0.22013 -0.14338 -0.13352 58 4XY 0.33907 0.10518 -0.11325 0.02467 -0.02510 59 4XZ 0.05278 0.02598 0.09952 0.14249 0.00392 60 4YZ -0.20177 -0.03757 0.08526 0.03332 0.06180 61 5 H 1S 0.29472 0.10043 -0.06159 0.20316 -0.11032 62 2S -0.10540 -0.11242 -0.04549 0.75951 0.00151 63 6 H 1S 0.29471 0.10014 -0.07075 -0.19919 -0.10936 64 2S -0.10374 -0.11260 -0.08032 -0.75676 0.00422 65 7 C 1S -0.00163 0.00985 -0.03196 0.02883 -0.00909 66 2S 0.19119 -0.41809 0.01094 0.41768 0.14866 67 2PX -0.18988 -0.02169 -0.05905 0.09998 0.01511 68 2PY -0.06480 0.12613 -0.01854 0.03459 -0.08655 69 2PZ 0.07256 -0.09197 0.04001 -0.03009 -0.01505 70 3S -0.04256 -0.08837 0.64843 -1.13037 0.20352 71 3PX -0.09895 0.09940 0.02744 -0.57590 0.25947 72 3PY 0.33654 -0.52947 0.10705 0.03586 0.28373 73 3PZ -0.37698 0.64182 -0.04472 0.77306 0.12679 74 4XX 0.02061 0.17325 -0.06800 0.06495 -0.12582 75 4YY -0.05396 0.07509 -0.20147 -0.00569 -0.18967 76 4ZZ 0.04416 -0.20089 0.21949 -0.07604 0.29592 77 4XY 0.11449 -0.00829 -0.15381 -0.06522 0.05899 78 4XZ 0.13806 0.01256 0.04580 -0.11437 0.06875 79 4YZ -0.03274 0.28556 -0.22183 -0.01625 0.07018 80 8 H 1S -0.14650 0.41744 -0.29284 0.30375 -0.13431 81 2S -0.16421 0.24857 -0.06348 0.33303 0.08980 82 9 C 1S -0.00172 0.00979 -0.03324 -0.02732 -0.00900 83 2S 0.18911 -0.41926 -0.00770 -0.41629 0.15049 84 2PX -0.19018 -0.02185 -0.06357 -0.09731 0.01547 85 2PY 0.06431 -0.12628 0.02023 0.03416 0.08654 86 2PZ 0.07208 -0.09210 0.04147 0.02829 -0.01510 87 3S -0.03732 -0.08542 0.69873 1.09843 0.19943 88 3PX -0.10295 0.09827 0.05485 0.57284 0.25791 89 3PY -0.33282 0.53062 -0.10632 0.03943 -0.28454 90 3PZ -0.37449 0.64149 -0.08045 -0.77027 0.12977 91 4XX 0.02110 0.17334 -0.07105 -0.06173 -0.12576 92 4YY -0.05410 0.07508 -0.20094 0.01422 -0.18959 93 4ZZ 0.04418 -0.20081 0.22274 0.06657 0.29562 94 4XY -0.11418 0.00835 0.15046 -0.07270 -0.05886 95 4XZ 0.13776 0.01251 0.05114 0.11251 0.06853 96 4YZ 0.03314 -0.28548 0.22065 -0.02661 -0.07019 97 10 H 1S -0.14659 0.41700 -0.30641 -0.29033 -0.13321 98 2S -0.16327 0.24839 -0.07885 -0.32964 0.09099 99 11 H 1S 0.18326 0.03906 -0.15028 0.18627 0.06519 100 2S 0.19377 -0.07023 -0.16329 0.25086 -0.01410 101 12 H 1S 0.18583 0.03992 -0.15911 -0.17829 0.06540 102 2S 0.19462 -0.07018 -0.17474 -0.24268 -0.01328 103 13 C 1S 0.01171 0.00524 -0.02132 -0.03239 0.01564 104 2S -0.04398 0.09560 0.06192 -0.81032 0.01309 105 2PX -0.00645 -0.05321 -0.04972 -0.03601 -0.06312 106 2PY 0.02083 0.05383 0.03222 0.02357 -0.02394 107 2PZ 0.07484 0.00029 -0.00771 0.20030 -0.00690 108 3S -0.36821 0.00488 0.15428 1.69311 -0.36623 109 3PX -0.11635 0.24045 -0.07980 0.48814 0.04385 110 3PY -0.02251 -0.07181 0.04769 0.48503 0.09764 111 3PZ 0.02760 -0.03197 -0.04866 -0.43499 0.02240 112 4XX -0.13001 -0.06722 0.11871 -0.05698 -0.25444 113 4YY 0.04159 -0.07386 -0.18860 -0.03697 0.16548 114 4ZZ 0.09469 0.14869 0.01572 0.15570 0.08457 115 4XY 0.05967 0.02899 0.19818 -0.26379 0.08752 116 4XZ -0.05307 0.11282 -0.01668 -0.16935 -0.17661 117 4YZ 0.19103 -0.02296 -0.18607 0.08268 0.16972 118 14 H 1S 0.04654 0.07974 -0.22593 -0.01101 0.04824 119 2S -0.01706 0.10817 0.06443 0.09125 0.05012 120 15 H 1S 0.16805 -0.05864 -0.00520 -0.15490 0.26066 121 2S 0.05494 -0.07597 0.00184 -0.14861 -0.06887 122 16 C 1S 0.01145 0.00518 -0.01980 0.03338 0.01553 123 2S -0.04908 0.09450 0.09975 0.80524 0.01115 124 2PX -0.00634 -0.05317 -0.04815 0.03796 -0.06321 125 2PY -0.02117 -0.05395 -0.03111 0.02532 0.02386 126 2PZ 0.07574 0.00044 -0.01711 -0.19941 -0.00652 127 3S -0.35375 0.00867 0.07510 -1.69798 -0.36172 128 3PX -0.11791 0.23968 -0.10070 -0.48310 0.04585 129 3PY 0.02085 0.07172 -0.02505 0.48655 -0.09901 130 3PZ 0.02385 -0.03316 -0.02804 0.43591 0.02167 131 4XX -0.13009 -0.06725 0.12100 0.04999 -0.25456 132 4YY 0.04136 -0.07388 -0.18643 0.04670 0.16553 133 4ZZ 0.09524 0.14876 0.00841 -0.15579 0.08475 134 4XY -0.05894 -0.02909 -0.21053 -0.25446 -0.08679 135 4XZ -0.05361 0.11291 -0.00864 0.16930 -0.17690 136 4YZ -0.19217 0.02240 0.18962 0.07304 -0.16993 137 17 H 1S 0.04533 0.07942 -0.22477 0.02188 0.04835 138 2S -0.01813 0.10777 0.06051 -0.09380 0.05052 139 18 H 1S 0.16760 -0.05865 0.00181 0.15588 0.26005 140 2S 0.05476 -0.07598 0.00827 0.14801 -0.06949 141 19 O 1S 0.00597 0.00525 0.00842 -0.00649 0.00692 142 2S 0.45941 -0.18848 0.21337 0.15834 0.11360 143 2PX 0.01632 -0.01103 0.01278 0.09181 0.14100 144 2PY 0.10479 0.00414 0.05034 0.05326 -0.05862 145 2PZ -0.02305 0.11215 0.00465 -0.00636 0.04066 146 3S -1.01689 0.31649 -0.50504 -0.03771 -0.43212 147 3PX 0.02370 -0.10657 -0.11009 -0.09750 -0.23603 148 3PY -0.30686 -0.05600 -0.13489 -0.06696 -0.03204 149 3PZ 0.07210 -0.32422 0.06574 0.01852 -0.28505 150 4XX 0.05876 0.11088 0.03760 -0.01568 -0.12408 151 4YY 0.11043 -0.03618 0.01572 0.02128 0.13728 152 4ZZ 0.02467 -0.12453 0.07170 0.03084 0.03227 153 4XY 0.06820 -0.23365 0.00046 0.03321 -0.07805 154 4XZ 0.20073 -0.06698 0.09542 -0.11302 -0.23210 155 4YZ 0.02272 -0.12913 -0.05361 0.05986 -0.17114 156 20 O 1S 0.00581 0.00520 0.00874 0.00613 0.00691 157 2S 0.45941 -0.18869 0.20578 -0.16613 0.11386 158 2PX 0.01642 -0.01105 0.00840 -0.09210 0.14114 159 2PY -0.10560 -0.00439 -0.04773 0.05522 0.05852 160 2PZ -0.02270 0.11230 0.00485 0.00628 0.04062 161 3S -1.01321 0.31793 -0.50332 0.05632 -0.43204 162 3PX 0.02464 -0.10618 -0.10544 0.10204 -0.23611 163 3PY 0.30714 0.05609 0.13168 -0.07189 0.03226 164 3PZ 0.07121 -0.32466 0.06510 -0.02197 -0.28484 165 4XX 0.05854 0.11074 0.03844 0.01403 -0.12402 166 4YY 0.10934 -0.03669 0.01481 -0.02137 0.13735 167 4ZZ 0.02540 -0.12416 0.07002 -0.03410 0.03223 168 4XY -0.06798 0.23385 0.00098 0.03316 0.07797 169 4XZ 0.20011 -0.06711 0.10070 0.10859 -0.23224 170 4YZ -0.02268 0.12918 0.05621 0.05787 0.17099 171 21 C 1S -0.04262 0.02627 -0.01190 0.00020 -0.01195 172 2S -0.15511 0.12249 0.11806 -0.00299 -0.33139 173 2PX 0.07146 0.00750 0.10253 -0.00217 -0.02965 174 2PY 0.00010 0.00000 0.00006 0.00292 -0.00001 175 2PZ -0.07283 0.05110 -0.02004 0.00038 0.05115 176 3S 1.31119 -0.47110 0.21447 -0.00250 0.70685 177 3PX 0.12862 0.25814 -0.00859 0.00100 0.80414 178 3PY -0.00040 -0.00016 0.00093 0.03808 -0.00005 179 3PZ -0.19981 0.50201 0.03442 -0.00060 0.22874 180 4XX 0.16452 -0.20055 -0.05882 0.00117 -0.33710 181 4YY -0.29520 0.16498 -0.18931 0.00409 0.21704 182 4ZZ 0.14590 0.04193 0.24708 -0.00520 0.12720 183 4XY -0.00063 -0.00018 0.00129 0.05392 0.00000 184 4XZ 0.11305 0.01678 0.01471 -0.00017 -0.27315 185 4YZ 0.00022 0.00009 0.00067 0.03329 -0.00004 186 22 H 1S -0.24801 -0.13741 -0.20692 0.00399 -0.22053 187 2S -0.06111 -0.09609 -0.00643 -0.00016 -0.20377 188 23 H 1S -0.29446 0.30346 0.00156 -0.00010 0.39106 189 2S -0.10447 0.17080 -0.04831 0.00110 0.14792 146 147 148 149 150 V V V V V Eigenvalues -- 2.10159 2.11852 2.12480 2.18818 2.19882 1 1 C 1S -0.02290 0.00577 -0.01303 0.04507 -0.00308 2 2S -0.32510 0.05536 -0.55861 0.24070 -0.05838 3 2PX 0.01402 -0.06833 0.19678 -0.01392 0.02421 4 2PY 0.16807 0.01530 -0.06076 -0.15118 0.01349 5 2PZ -0.02257 0.01105 -0.07799 -0.00062 0.01556 6 3S 0.31671 -0.37867 1.86769 -1.03745 0.07701 7 3PX -0.18797 0.25120 -1.02409 0.54914 -0.04965 8 3PY -0.29152 -0.08634 -0.87181 0.11457 0.01929 9 3PZ 0.12920 -0.09155 0.25807 -0.28481 0.11449 10 4XX -0.20942 -0.15778 0.30906 -0.06420 -0.10720 11 4YY 0.28199 0.09105 -0.00450 -0.11510 0.00285 12 4ZZ -0.16768 0.03210 -0.25668 0.29971 0.11596 13 4XY -0.05903 -0.10212 -0.09998 -0.12142 -0.02896 14 4XZ -0.02715 0.17147 0.12162 0.39367 -0.16010 15 4YZ -0.00925 0.03456 0.05490 0.04975 0.09782 16 2 C 1S -0.01232 -0.01570 0.01537 -0.07754 -0.01136 17 2S 0.11084 -0.05003 -0.06231 -0.62741 -0.20885 18 2PX -0.03969 -0.03581 -0.10300 -0.00888 -0.03208 19 2PY -0.04696 0.00635 0.04342 0.03509 0.03775 20 2PZ 0.05341 0.01778 0.07332 -0.00967 0.00777 21 3S 0.01540 0.46019 -1.07966 2.89808 0.66621 22 3PX -0.06485 0.26411 0.57873 -0.24917 -0.45240 23 3PY 0.10257 -0.35023 0.19113 -1.17083 -0.21094 24 3PZ 0.01995 -0.09431 0.23219 0.02707 -0.08506 25 4XX 0.03861 -0.01251 0.18834 0.08710 -0.08683 26 4YY 0.01114 -0.04300 -0.19057 0.12187 0.04665 27 4ZZ -0.08736 0.05832 0.01325 -0.15283 0.04935 28 4XY 0.02295 -0.07450 -0.30309 0.07943 0.20717 29 4XZ 0.02211 0.15692 -0.10682 -0.06548 -0.10241 30 4YZ -0.01841 0.01524 -0.14991 -0.11550 0.22344 31 3 C 1S -0.01235 -0.01589 -0.01543 -0.07757 -0.01116 32 2S 0.11052 -0.05039 0.06269 -0.62894 -0.20557 33 2PX -0.03981 -0.03448 0.10355 -0.00861 -0.03235 34 2PY 0.04697 -0.00614 0.04372 -0.03536 -0.03744 35 2PZ 0.05356 0.01716 -0.07360 -0.00890 0.00693 36 3S 0.01656 0.47330 1.07985 2.89918 0.65639 37 3PX -0.06518 0.25777 -0.58209 -0.24939 -0.45020 38 3PY -0.10249 0.35420 0.18901 1.17250 0.20635 39 3PZ 0.01935 -0.09678 -0.23114 0.02714 -0.08350 40 4XX 0.03861 -0.01439 -0.18842 0.08791 -0.08783 41 4YY 0.01108 -0.04149 0.19189 0.12076 0.04839 42 4ZZ -0.08732 0.05865 -0.01473 -0.15236 0.04843 43 4XY -0.02295 0.07125 -0.30365 -0.07949 -0.20621 44 4XZ 0.02205 0.15804 0.10535 -0.06568 -0.10267 45 4YZ 0.01825 -0.01683 -0.14923 0.11539 -0.22311 46 4 C 1S -0.02292 0.00590 0.01301 0.04503 -0.00303 47 2S -0.32546 0.06146 0.55896 0.24025 -0.05942 48 2PX 0.01420 -0.07033 -0.19604 -0.01359 0.02428 49 2PY -0.16801 -0.01575 -0.06035 0.15182 -0.01451 50 2PZ -0.02252 0.01192 0.07784 -0.00072 0.01557 51 3S 0.31817 -0.40050 -1.86506 -1.03641 0.08157 52 3PX -0.18825 0.26291 1.02271 0.54897 -0.05265 53 3PY 0.29251 0.07586 -0.87335 -0.11470 -0.01761 54 3PZ 0.12977 -0.09418 -0.25765 -0.28344 0.11520 55 4XX -0.20955 -0.16113 -0.30733 -0.06461 -0.10543 56 4YY 0.28207 0.09119 0.00332 -0.11472 0.00196 57 4ZZ -0.16762 0.03474 0.25654 0.29974 0.11535 58 4XY 0.05916 0.10133 -0.10142 0.12252 0.02820 59 4XZ -0.02725 0.17011 -0.12282 0.39328 -0.15927 60 4YZ 0.00907 -0.03391 0.05605 -0.04921 -0.09692 61 5 H 1S 0.06587 0.15820 0.10586 0.24184 0.02336 62 2S 0.07325 -0.11972 0.31236 -0.19301 0.04491 63 6 H 1S 0.06592 0.15709 -0.10820 0.24225 0.02284 64 2S 0.07354 -0.12334 -0.31135 -0.19308 0.04602 65 7 C 1S 0.00475 0.02016 -0.01461 0.03403 0.01448 66 2S -0.20057 0.01903 0.18434 0.39810 0.38048 67 2PX 0.00310 -0.03552 0.11283 -0.03125 -0.14716 68 2PY 0.06205 -0.03735 -0.05544 -0.08106 -0.06419 69 2PZ -0.07903 -0.02206 -0.02840 -0.00907 0.05121 70 3S 0.16438 -0.31622 0.29103 -1.60994 -0.67202 71 3PX -0.18839 0.04561 0.08968 -0.18373 -0.04812 72 3PY -0.12665 0.03754 0.11706 -0.05021 0.12550 73 3PZ 0.16568 -0.20115 1.21004 -0.62264 -0.47598 74 4XX 0.04207 0.01459 -0.04470 -0.13813 -0.12007 75 4YY 0.03429 0.06707 0.09516 0.05924 -0.02228 76 4ZZ -0.01314 -0.03337 -0.11497 0.04255 0.12145 77 4XY 0.03435 -0.01605 -0.00234 0.04222 0.02769 78 4XZ -0.06908 0.01398 -0.00988 -0.29592 0.07110 79 4YZ -0.11842 -0.01922 -0.01060 0.01109 -0.12397 80 8 H 1S -0.04044 0.00867 0.24794 0.01219 -0.16175 81 2S 0.07624 -0.03428 0.37387 -0.02667 -0.09490 82 9 C 1S 0.00477 0.02028 0.01447 0.03399 0.01434 83 2S -0.20061 0.01608 -0.18293 0.39514 0.38480 84 2PX 0.00312 -0.03692 -0.11216 -0.03122 -0.14723 85 2PY -0.06209 0.03684 -0.05544 0.08119 0.06411 86 2PZ -0.07918 -0.02205 0.02857 -0.01001 0.05305 87 3S 0.16366 -0.31792 -0.29149 -1.60521 -0.67210 88 3PX -0.18909 0.04471 -0.09070 -0.18323 -0.04689 89 3PY 0.12708 -0.03574 0.11738 0.05233 -0.12900 90 3PZ 0.16642 -0.21250 -1.20914 -0.61685 -0.48250 91 4XX 0.04230 0.01540 0.04390 -0.13662 -0.12329 92 4YY 0.03422 0.06598 -0.09610 0.05886 -0.02119 93 4ZZ -0.01326 -0.03232 0.11597 0.04177 0.12291 94 4XY -0.03419 0.01603 -0.00239 -0.04196 -0.02831 95 4XZ -0.06923 0.01405 0.00907 -0.29649 0.07237 96 4YZ 0.11856 0.01912 -0.01064 -0.01110 0.12324 97 10 H 1S -0.04018 0.00630 -0.24829 0.01346 -0.16401 98 2S 0.07662 -0.03780 -0.37341 -0.02497 -0.09726 99 11 H 1S -0.02815 0.04261 -0.19004 -0.14254 -0.06380 100 2S -0.01467 0.13689 0.04854 0.27097 0.02083 101 12 H 1S -0.02808 0.04405 0.18877 -0.14345 -0.06278 102 2S -0.01459 0.13600 -0.04960 0.27088 0.02114 103 13 C 1S 0.00579 0.00367 -0.02853 0.01729 -0.01183 104 2S 0.30423 -0.15383 -0.07867 0.12910 0.24090 105 2PX -0.04406 -0.02230 -0.04762 -0.03256 0.01228 106 2PY 0.07974 -0.06374 0.05586 0.02532 0.10926 107 2PZ -0.06824 0.07492 -0.03463 0.08240 -0.04057 108 3S -0.25998 -0.05411 0.63382 -0.90343 -0.13903 109 3PX -0.10127 -0.46329 0.67839 0.21047 0.14948 110 3PY -0.14063 0.08265 0.30398 -0.01755 -0.12879 111 3PZ 0.24813 -0.08450 0.04911 0.53886 0.18796 112 4XX 0.18320 0.11133 -0.08201 0.25834 0.05394 113 4YY -0.06268 0.07673 0.10638 0.08419 -0.20685 114 4ZZ -0.14156 -0.15105 -0.07618 -0.33564 0.07259 115 4XY 0.15496 0.38633 0.22919 -0.13925 -0.16389 116 4XZ -0.21802 -0.27785 0.16027 0.07063 0.04493 117 4YZ -0.02326 0.02558 0.08621 0.07254 -0.06020 118 14 H 1S -0.22714 -0.38265 0.12798 0.09945 0.10210 119 2S -0.03306 0.03721 0.13329 0.01354 -0.10782 120 15 H 1S 0.12168 0.32567 -0.12063 -0.12880 -0.14976 121 2S -0.03647 0.13995 -0.19095 -0.04401 -0.03262 122 16 C 1S 0.00575 0.00388 0.02847 0.01705 -0.01150 123 2S 0.30358 -0.15343 0.08026 0.12649 0.24460 124 2PX -0.04402 -0.02179 0.04766 -0.03256 0.01179 125 2PY -0.07973 0.06433 0.05529 -0.02542 -0.10924 126 2PZ -0.06816 0.07508 0.03392 0.08247 -0.04052 127 3S -0.25802 -0.05731 -0.63411 -0.89311 -0.15454 128 3PX -0.10181 -0.47055 -0.67271 0.20998 0.15403 129 3PY 0.13999 -0.08064 0.30485 0.01411 0.13372 130 3PZ 0.24781 -0.08518 -0.04733 0.53722 0.19056 131 4XX 0.18311 0.11184 0.08161 0.25847 0.05396 132 4YY -0.06262 0.07598 -0.10709 0.08439 -0.20722 133 4ZZ -0.14148 -0.15031 0.07681 -0.33587 0.07268 134 4XY -0.15497 -0.38444 0.23313 0.13761 0.16420 135 4XZ -0.21803 -0.27928 -0.15729 0.07132 0.04403 136 4YZ 0.02328 -0.02451 0.08661 -0.07330 0.06067 137 17 H 1S -0.22733 -0.38422 -0.12411 0.09866 0.10359 138 2S -0.03325 0.03565 -0.13349 0.01329 -0.10625 139 18 H 1S 0.12162 0.32675 0.11694 -0.12919 -0.14932 140 2S -0.03633 0.14188 0.18915 -0.04407 -0.03349 141 19 O 1S -0.00281 -0.00319 -0.00103 0.00065 0.01168 142 2S 0.17848 -0.34817 -0.06469 -0.09737 -0.02497 143 2PX 0.03569 0.00793 -0.05558 -0.03407 0.15627 144 2PY 0.05544 -0.08310 0.01331 -0.02675 -0.09456 145 2PZ 0.09978 -0.09149 -0.05994 0.04445 -0.07673 146 3S -0.34142 0.83928 0.29788 0.18974 -0.16931 147 3PX -0.22703 0.12787 0.23514 0.25222 -0.20363 148 3PY -0.10475 0.24474 -0.01081 -0.04566 0.00402 149 3PZ -0.25163 0.25099 0.18715 -0.26780 -0.00647 150 4XX 0.23861 0.00492 0.18069 -0.05856 0.14161 151 4YY 0.07970 -0.13102 -0.03632 0.05833 0.03255 152 4ZZ -0.29054 0.01268 -0.15577 -0.03630 -0.12773 153 4XY -0.17599 0.03707 0.04450 0.01751 -0.20917 154 4XZ 0.05142 0.04537 0.21927 -0.08533 0.15029 155 4YZ -0.19155 0.19981 0.11770 -0.06098 0.05791 156 20 O 1S -0.00283 -0.00321 0.00108 0.00054 0.01187 157 2S 0.17864 -0.34753 0.06785 -0.09671 -0.02726 158 2PX 0.03579 0.00852 0.05556 -0.03374 0.15511 159 2PY -0.05558 0.08317 0.01272 0.02623 0.09550 160 2PZ 0.09976 -0.09089 0.06092 0.04409 -0.07627 161 3S -0.34117 0.83691 -0.30604 0.19110 -0.16892 162 3PX -0.22708 0.12569 -0.23613 0.25271 -0.20240 163 3PY 0.10487 -0.24496 -0.00843 0.04594 -0.00457 164 3PZ -0.25158 0.24914 -0.19031 -0.26680 -0.00762 165 4XX 0.23857 0.00304 -0.18094 -0.05849 0.14234 166 4YY 0.07956 -0.13063 0.03773 0.05823 0.03205 167 4ZZ -0.29040 0.01418 0.15565 -0.03643 -0.12795 168 4XY 0.17598 -0.03665 0.04488 -0.01737 0.20862 169 4XZ 0.05141 0.04335 -0.22021 -0.08400 0.14874 170 4YZ 0.19162 -0.19853 0.11990 0.06098 -0.05872 171 21 C 1S -0.00108 0.02328 -0.00014 -0.02442 -0.00805 172 2S 0.09805 0.10619 -0.00110 -0.38067 -0.48550 173 2PX 0.04439 0.01591 -0.00023 -0.10713 -0.13011 174 2PY 0.00002 0.00000 -0.00917 0.00016 -0.00033 175 2PZ 0.02186 0.04400 -0.00021 -0.03180 0.05174 176 3S 0.04631 -0.81768 0.00514 0.96669 0.55427 177 3PX 0.49746 -0.51872 0.00380 0.76317 1.10208 178 3PY -0.00019 -0.00022 -0.03218 -0.00032 0.00058 179 3PZ 0.82848 -0.42325 0.00247 0.28321 0.16299 180 4XX -0.24761 0.01198 -0.00044 -0.13553 -0.18295 181 4YY -0.04442 0.18207 -0.00058 0.11563 0.24811 182 4ZZ 0.30038 -0.24903 0.00131 0.04916 -0.05689 183 4XY -0.00010 0.00005 0.02088 -0.00033 0.00035 184 4XZ 0.28664 -0.39406 0.00166 -0.01711 -0.53971 185 4YZ -0.00001 0.00017 0.00720 0.00022 -0.00072 186 22 H 1S -0.54608 0.52327 -0.00285 -0.24034 -0.06669 187 2S -0.20999 0.08035 -0.00072 -0.23179 -0.15762 188 23 H 1S 0.23084 0.10916 -0.00009 0.12369 0.46750 189 2S 0.26775 -0.22425 0.00144 0.23184 0.27656 151 152 153 154 155 V V V V V Eigenvalues -- 2.20269 2.23602 2.25157 2.30638 2.35095 1 1 C 1S 0.00382 -0.01997 0.00079 -0.00699 -0.00096 2 2S -0.24535 -0.24556 -0.05693 -0.28377 0.32728 3 2PX 0.04359 0.02630 0.04209 0.10669 -0.11191 4 2PY 0.14069 -0.09957 0.01792 0.01117 -0.10895 5 2PZ -0.01361 -0.04229 -0.03168 -0.02770 0.05323 6 3S 0.85898 2.22589 -0.15636 0.72780 0.13701 7 3PX -0.55899 -1.00061 -0.03871 -0.41382 0.04285 8 3PY -0.51694 -0.90399 0.20796 -0.10943 0.28359 9 3PZ 0.12076 0.67976 -0.05194 0.44264 0.02119 10 4XX 0.24143 -0.10507 0.13162 -0.03971 0.15593 11 4YY -0.11256 0.09596 -0.04559 -0.03753 -0.27376 12 4ZZ -0.07828 0.06142 -0.10911 0.10130 0.11102 13 4XY 0.10980 -0.08919 -0.02799 -0.16004 0.00023 14 4XZ 0.13199 -0.04782 -0.11548 -0.29030 -0.10467 15 4YZ -0.10080 0.01723 0.11677 -0.17327 0.01494 16 2 C 1S 0.02053 0.00664 0.02848 0.03480 0.02032 17 2S 0.25337 0.52722 -0.25455 -0.24390 0.06333 18 2PX -0.04944 -0.22014 0.01154 -0.01517 0.01018 19 2PY -0.00614 -0.15295 0.10378 0.15004 0.04344 20 2PZ -0.07544 -0.05551 0.01070 -0.02856 -0.01450 21 3S -1.02352 -0.81800 -0.26039 -0.83042 -0.50320 22 3PX 0.41514 -0.41277 0.06189 -0.03790 -0.19637 23 3PY 0.49180 0.96775 -0.12717 -0.11550 0.25631 24 3PZ 0.15651 0.20343 -0.00743 -0.11294 0.08834 25 4XX -0.11877 0.01934 0.12715 0.00835 -0.07511 26 4YY 0.18329 0.07978 -0.12968 -0.02504 0.24094 27 4ZZ -0.07183 -0.18784 0.09286 0.11924 -0.16906 28 4XY -0.14807 0.12528 -0.10128 0.00410 0.22141 29 4XZ 0.03720 -0.18884 0.06085 -0.11638 -0.12983 30 4YZ -0.03205 -0.00341 0.10398 0.24256 -0.09166 31 3 C 1S -0.02031 -0.00660 -0.02845 -0.03489 0.02038 32 2S -0.25194 -0.52698 0.25485 0.24284 0.06425 33 2PX 0.04928 0.22002 -0.01138 0.01503 0.01016 34 2PY -0.00619 -0.15302 0.10382 0.14995 -0.04330 35 2PZ 0.07540 0.05560 -0.01073 0.02864 -0.01456 36 3S 1.01611 0.81649 0.25911 0.83428 -0.50611 37 3PX -0.41775 0.41245 -0.06157 0.03763 -0.19647 38 3PY 0.48817 0.96706 -0.12738 -0.11405 -0.25780 39 3PZ -0.15730 -0.20373 0.00770 0.11264 0.08831 40 4XX 0.11749 -0.01953 -0.12709 -0.00802 -0.07499 41 4YY -0.18298 -0.07972 0.12969 0.02473 0.24097 42 4ZZ 0.07251 0.18793 -0.09295 -0.11908 -0.16933 43 4XY -0.14920 0.12512 -0.10108 0.00374 -0.22157 44 4XZ -0.03757 0.18877 -0.06087 0.11620 -0.12972 45 4YZ -0.03387 -0.00360 0.10406 0.24262 0.09146 46 4 C 1S -0.00404 0.01994 -0.00080 0.00708 -0.00097 47 2S 0.24432 0.24525 0.05701 0.28372 0.32750 48 2PX -0.04335 -0.02627 -0.04203 -0.10671 -0.11203 49 2PY 0.13999 -0.09968 0.01795 0.01137 0.10900 50 2PZ 0.01376 0.04248 0.03165 0.02778 0.05325 51 3S -0.85382 -2.22496 0.15668 -0.72939 0.13804 52 3PX 0.55630 1.00015 0.03875 0.41432 0.04223 53 3PY -0.51702 -0.90408 0.20777 -0.10927 -0.28345 54 3PZ -0.11879 -0.67920 0.05178 -0.44287 0.02123 55 4XX -0.24165 0.10477 -0.13150 0.03951 0.15604 56 4YY 0.11281 -0.09591 0.04572 0.03712 -0.27373 57 4ZZ 0.07779 -0.06120 0.10877 -0.10034 0.11082 58 4XY 0.10920 -0.08888 -0.02823 -0.15957 -0.00001 59 4XZ -0.13496 0.04726 0.11547 0.29096 -0.10462 60 4YZ -0.10125 0.01755 0.11684 -0.17357 -0.01434 61 5 H 1S -0.01914 0.14847 -0.04238 -0.01125 -0.05548 62 2S 0.24228 0.36987 -0.03172 0.13728 -0.07079 63 6 H 1S 0.01776 -0.14843 0.04201 0.01233 -0.05550 64 2S -0.24103 -0.36983 0.03171 -0.13765 -0.07068 65 7 C 1S -0.01593 0.03432 -0.01076 0.00249 -0.00095 66 2S 0.58218 0.63250 -0.16982 -0.04500 0.02253 67 2PX -0.03306 0.08236 -0.06519 -0.08129 0.08990 68 2PY -0.00866 0.11616 -0.01099 0.04672 -0.01068 69 2PZ 0.21274 0.17779 -0.02675 0.03180 0.00386 70 3S -0.12157 -1.62938 0.57102 0.08775 -0.13478 71 3PX 0.04458 0.07544 0.09560 0.00596 0.35705 72 3PY 0.46172 0.52222 -0.11510 0.41601 -0.05869 73 3PZ -0.59233 -1.50919 0.13456 -0.02543 -0.14751 74 4XX -0.37862 -0.20850 0.04422 0.02240 0.04219 75 4YY 0.15481 -0.07801 -0.02325 -0.08248 0.02329 76 4ZZ 0.13022 0.23911 0.00220 0.10606 -0.10922 77 4XY 0.09930 -0.08759 0.08129 -0.03622 0.11140 78 4XZ 0.19415 0.01018 0.24592 0.15760 0.11838 79 4YZ 0.12455 -0.26304 -0.13731 0.12977 -0.04796 80 8 H 1S -0.19498 -0.39080 -0.07434 -0.05834 0.01145 81 2S -0.22944 -0.32943 0.02789 -0.11517 -0.04166 82 9 C 1S 0.01588 -0.03431 0.01073 -0.00242 -0.00090 83 2S -0.58028 -0.63190 0.16941 0.04551 0.02275 84 2PX 0.03234 -0.08239 0.06527 0.08115 0.09009 85 2PY -0.00836 0.11627 -0.01105 0.04678 0.01068 86 2PZ -0.21225 -0.17772 0.02673 -0.03183 0.00392 87 3S 0.12276 1.62914 -0.56990 -0.09012 -0.13568 88 3PX -0.04455 -0.07593 -0.09533 -0.00648 0.35774 89 3PY 0.46038 0.52191 -0.11518 0.41616 0.05805 90 3PZ 0.59130 1.50913 -0.13402 0.02464 -0.14800 91 4XX 0.37817 0.20852 -0.04416 -0.02250 0.04234 92 4YY -0.15553 0.07787 0.02327 0.08269 0.02312 93 4ZZ -0.12931 -0.23906 -0.00224 -0.10612 -0.10924 94 4XY 0.09944 -0.08756 0.08127 -0.03625 -0.11156 95 4XZ -0.19241 -0.00984 -0.24593 -0.15792 0.11835 96 4YZ 0.12554 -0.26285 -0.13750 0.12985 0.04762 97 10 H 1S 0.19365 0.39067 0.07442 0.05838 0.01161 98 2S 0.22886 0.32940 -0.02782 0.11518 -0.04199 99 11 H 1S 0.11131 0.16716 -0.14946 -0.12594 -0.15307 100 2S 0.03336 0.22595 -0.00800 -0.07774 -0.01168 101 12 H 1S -0.11152 -0.16721 0.14958 0.12599 -0.15305 102 2S -0.03440 -0.22610 0.00796 0.07803 -0.01140 103 13 C 1S 0.03331 0.02836 0.00349 0.01938 -0.01260 104 2S 0.41583 -0.01080 -0.12596 -0.01609 -0.10883 105 2PX -0.05865 -0.06106 0.05086 -0.07114 0.00755 106 2PY 0.00345 -0.01886 -0.03938 -0.08038 -0.05326 107 2PZ -0.01029 0.10253 0.02149 0.01574 -0.01105 108 3S -1.64227 -0.91607 0.20381 -0.38393 0.21300 109 3PX 0.64683 0.75252 -0.26719 0.33726 -0.02468 110 3PY -0.53846 -0.48492 0.04215 -0.10682 0.08835 111 3PZ 0.33898 0.03040 0.25481 0.49043 -0.21023 112 4XX 0.00902 -0.03032 0.32274 0.42739 -0.05609 113 4YY -0.02437 -0.07884 -0.04398 -0.14550 0.00909 114 4ZZ -0.02168 0.17030 -0.21849 -0.22208 0.02785 115 4XY -0.16524 0.27926 -0.25829 0.31077 0.05453 116 4XZ -0.16877 0.25311 0.02268 0.02225 -0.27713 117 4YZ -0.03722 -0.01033 0.07920 0.06845 0.06536 118 14 H 1S 0.19083 0.18115 -0.08875 -0.16126 -0.11813 119 2S 0.18106 0.25418 -0.15361 0.09682 0.09548 120 15 H 1S 0.01134 -0.11216 -0.14747 -0.08395 0.15022 121 2S -0.14596 -0.19934 0.07318 -0.19579 -0.00679 122 16 C 1S -0.03349 -0.02842 -0.00349 -0.01935 -0.01251 123 2S -0.41494 0.01052 0.12586 0.01595 -0.10835 124 2PX 0.05886 0.06100 -0.05090 0.07102 0.00752 125 2PY 0.00283 -0.01888 -0.03933 -0.08038 0.05333 126 2PZ 0.00961 -0.10259 -0.02148 -0.01551 -0.01094 127 3S 1.64568 0.91739 -0.20368 0.38304 0.20959 128 3PX -0.64600 -0.75201 0.26700 -0.33710 -0.02443 129 3PY -0.53747 -0.48462 0.04204 -0.10684 -0.08710 130 3PZ -0.33984 -0.03075 -0.25500 -0.48999 -0.20918 131 4XX -0.00995 0.03023 -0.32292 -0.42689 -0.05590 132 4YY 0.02269 0.07844 0.04421 0.14548 0.00888 133 4ZZ 0.02365 -0.16990 0.21848 0.22169 0.02790 134 4XY -0.16404 0.27968 -0.25841 0.31099 -0.05452 135 4XZ 0.16947 -0.25291 -0.02285 -0.02241 -0.27710 136 4YZ -0.03649 -0.01009 0.07914 0.06848 -0.06566 137 17 H 1S -0.18986 -0.18087 0.08852 0.16116 -0.11794 138 2S -0.18200 -0.25420 0.15373 -0.09664 0.09545 139 18 H 1S -0.01248 0.11170 0.14776 0.08395 0.15029 140 2S 0.14564 0.19915 -0.07320 0.19578 -0.00697 141 19 O 1S 0.02257 0.02229 0.00915 0.00218 -0.01992 142 2S -0.32580 0.08389 -0.10867 -0.20048 -0.20948 143 2PX -0.14824 -0.01795 -0.01808 -0.07447 0.02078 144 2PY -0.12927 -0.00773 -0.05344 -0.01381 -0.00905 145 2PZ 0.05725 0.07089 0.07325 -0.00345 0.04252 146 3S 0.16862 -0.77336 0.12877 0.35004 0.81877 147 3PX 0.18735 -0.32826 -0.04908 0.25853 0.10190 148 3PY 0.10825 -0.14079 0.10580 -0.00668 0.22329 149 3PZ -0.14272 -0.19395 -0.18074 -0.01164 -0.19092 150 4XX 0.06491 0.08936 0.06240 -0.05147 0.12383 151 4YY -0.04616 0.02900 0.09979 -0.11756 0.01273 152 4ZZ -0.02624 -0.00856 -0.15032 0.15076 -0.25694 153 4XY 0.08005 -0.14048 -0.15368 0.04972 -0.16518 154 4XZ -0.21953 -0.14394 -0.03713 -0.09872 -0.03288 155 4YZ 0.08851 -0.10459 -0.30480 0.15115 -0.21658 156 20 O 1S -0.02247 -0.02227 -0.00916 -0.00219 -0.01991 157 2S 0.32621 -0.08375 0.10881 0.20042 -0.20914 158 2PX 0.14949 0.01812 0.01801 0.07446 0.02087 159 2PY -0.12866 -0.00763 -0.05350 -0.01379 0.00900 160 2PZ -0.05800 -0.07102 -0.07321 0.00346 0.04245 161 3S -0.17157 0.77253 -0.12890 -0.34985 0.81777 162 3PX -0.18989 0.32792 0.04912 -0.25828 0.10147 163 3PY 0.10824 -0.14067 0.10576 -0.00661 -0.22304 164 3PZ 0.14360 0.19407 0.18075 0.01147 -0.19076 165 4XX -0.06352 -0.08898 -0.06271 0.05150 0.12379 166 4YY 0.04618 -0.02894 -0.09966 0.11759 0.01276 167 4ZZ 0.02546 0.00825 0.15049 -0.15090 -0.25681 168 4XY 0.08162 -0.14020 -0.15392 0.04973 0.16534 169 4XZ 0.22089 0.14423 0.03688 0.09876 -0.03271 170 4YZ 0.08793 -0.10473 -0.30477 0.15115 0.21672 171 21 C 1S 0.00001 0.00000 0.00000 -0.00001 0.01022 172 2S -0.00124 -0.00024 0.00021 -0.00026 0.02155 173 2PX -0.00031 -0.00005 0.00007 -0.00007 -0.03158 174 2PY 0.09171 -0.00727 0.00218 0.05575 0.00002 175 2PZ 0.00024 0.00003 -0.00003 -0.00001 0.02156 176 3S 0.00070 0.00032 -0.00019 0.00057 -0.32899 177 3PX 0.00303 0.00058 -0.00050 0.00045 -0.15581 178 3PY -0.15617 -0.05226 -0.04657 -0.04439 -0.00002 179 3PZ 0.00011 0.00004 -0.00015 0.00019 0.23259 180 4XX -0.00045 -0.00012 0.00005 -0.00006 0.53856 181 4YY 0.00063 0.00019 -0.00001 0.00000 0.07299 182 4ZZ -0.00017 -0.00006 -0.00006 0.00008 -0.61250 183 4XY -0.06193 -0.27909 -0.38175 0.19394 0.00003 184 4XZ -0.00200 -0.00035 0.00016 0.00000 0.18973 185 4YZ 0.20070 -0.21888 -0.37861 0.25693 0.00012 186 22 H 1S 0.00005 -0.00003 0.00006 -0.00013 0.32759 187 2S -0.00017 -0.00007 0.00009 -0.00019 -0.23375 188 23 H 1S 0.00154 0.00027 -0.00020 0.00008 -0.26944 189 2S 0.00070 0.00012 -0.00016 0.00014 0.12617 156 157 158 159 160 V V V V V Eigenvalues -- 2.37165 2.38498 2.40624 2.42825 2.43778 1 1 C 1S -0.01059 -0.01607 -0.02125 0.02886 0.02060 2 2S 0.11477 -0.12990 -0.00681 -0.02502 -0.15633 3 2PX -0.08857 -0.06614 -0.07667 -0.03356 0.14418 4 2PY -0.01725 0.12413 -0.04995 0.18378 -0.01527 5 2PZ 0.08872 -0.01335 -0.04300 0.00134 -0.06670 6 3S 1.58643 0.13129 1.27667 0.28087 -0.37905 7 3PX -0.65927 -0.24365 -0.56893 -0.45136 0.22474 8 3PY -0.54178 -0.20443 -0.43212 -0.09374 -0.04034 9 3PZ 0.33817 0.03158 0.01982 0.10411 -0.11960 10 4XX 0.09560 0.10600 0.10173 0.03075 -0.14463 11 4YY 0.03054 0.12957 0.07244 -0.22789 0.14291 12 4ZZ -0.14476 -0.26443 -0.19937 0.24182 0.05674 13 4XY -0.16484 -0.19554 0.23065 0.24283 0.12093 14 4XZ 0.11754 0.08364 -0.03901 0.13915 0.09978 15 4YZ -0.27432 0.01179 0.57126 0.16998 -0.04515 16 2 C 1S 0.05935 0.00683 0.04703 0.04335 -0.03325 17 2S 1.06237 0.07786 0.43146 0.73760 -0.10878 18 2PX -0.06477 -0.09686 -0.13898 0.13439 0.03221 19 2PY -0.18748 0.01543 -0.01544 -0.13137 -0.01806 20 2PZ -0.04790 0.02981 -0.13654 -0.03906 -0.00463 21 3S -3.18881 -0.22882 -1.85592 -2.63557 0.80614 22 3PX -0.03827 0.19742 -0.08510 0.21557 0.20162 23 3PY 1.86017 0.21463 0.79774 1.38154 -0.66949 24 3PZ -0.26904 0.24028 -0.37990 -0.38288 0.04988 25 4XX 0.04495 -0.07165 0.07613 -0.06240 0.13247 26 4YY 0.03220 0.21710 0.04590 0.04391 -0.44300 27 4ZZ -0.23228 -0.17673 -0.15657 -0.08507 0.30493 28 4XY 0.11680 -0.18103 0.09109 -0.15148 -0.18386 29 4XZ 0.03901 0.28236 0.03001 -0.01601 -0.08103 30 4YZ 0.12214 -0.26601 0.01874 0.09754 0.08167 31 3 C 1S -0.05932 0.00700 -0.04689 -0.04338 -0.03336 32 2S -1.06206 0.08176 -0.43029 -0.73820 -0.11064 33 2PX 0.06437 -0.09782 0.13913 -0.13444 0.03236 34 2PY -0.18754 -0.01466 -0.01539 -0.13149 0.01778 35 2PZ 0.04804 0.02958 0.13659 0.03889 -0.00442 36 3S 3.18819 -0.23995 1.85078 2.63780 0.81262 37 3PX 0.03862 0.19692 0.08629 -0.21719 0.20179 38 3PY 1.85880 -0.22217 0.79490 1.38338 0.67293 39 3PZ 0.27008 0.23918 0.37970 0.38278 0.05081 40 4XX -0.04531 -0.07148 -0.07729 0.06325 0.13252 41 4YY -0.03099 0.21711 -0.04401 -0.04489 -0.44314 42 4ZZ 0.23127 -0.17764 0.15571 0.08527 0.30533 43 4XY 0.11698 0.18033 0.09194 -0.15229 0.18380 44 4XZ -0.03792 0.28262 -0.02973 0.01570 -0.08112 45 4YZ 0.12357 0.26574 0.01863 0.09748 -0.08147 46 4 C 1S 0.01053 -0.01619 0.02115 -0.02883 0.02061 47 2S -0.11463 -0.13038 0.00727 0.02578 -0.15616 48 2PX 0.08808 -0.06630 0.07656 0.03367 0.14433 49 2PY -0.01763 -0.12368 -0.05022 0.18433 0.01531 50 2PZ -0.08851 -0.01318 0.04321 -0.00145 -0.06659 51 3S -1.58595 0.14302 -1.27573 -0.28092 -0.38268 52 3PX 0.65836 -0.24878 0.56840 0.45196 0.22690 53 3PY -0.54139 0.21006 -0.43182 -0.09516 0.03893 54 3PZ -0.33776 0.03408 -0.01938 -0.10442 -0.12015 55 4XX -0.09495 0.10667 -0.10204 -0.03034 -0.14503 56 4YY -0.03088 0.13021 -0.07154 0.22738 0.14297 57 4ZZ 0.14435 -0.26558 0.19820 -0.24162 0.05700 58 4XY -0.16385 0.19617 0.23080 0.24225 -0.12051 59 4XZ -0.11732 0.08463 0.03842 -0.13966 0.09939 60 4YZ -0.27416 -0.01159 0.57152 0.16989 0.04593 61 5 H 1S 0.06348 0.11313 -0.00694 0.04901 -0.03455 62 2S 0.18834 0.08497 0.13689 0.13593 -0.02865 63 6 H 1S -0.06292 0.11402 0.00628 -0.04978 -0.03477 64 2S -0.18804 0.08688 -0.13639 -0.13608 -0.02928 65 7 C 1S 0.03691 -0.01725 0.04689 -0.02779 -0.00084 66 2S 0.46172 0.29587 0.44664 -0.47707 0.06184 67 2PX 0.22149 0.05423 0.14336 0.16191 -0.12978 68 2PY -0.00812 -0.09014 0.04880 0.02164 -0.03067 69 2PZ 0.09937 0.03488 0.06453 -0.09059 0.01707 70 3S -0.82699 0.12127 -1.47329 2.13025 -0.03570 71 3PX 0.43452 -0.00283 0.02782 0.21401 -0.10786 72 3PY 0.36878 0.12284 0.62945 -0.67611 0.13568 73 3PZ -0.43669 -0.10587 -0.62189 1.38436 0.00911 74 4XX 0.08662 0.07152 0.07765 -0.12001 -0.14643 75 4YY -0.05267 -0.21644 -0.11033 -0.04723 -0.05512 76 4ZZ -0.12463 -0.00607 -0.01035 0.25856 0.22200 77 4XY 0.12159 -0.01864 -0.13698 -0.04899 -0.00217 78 4XZ -0.06469 0.10966 0.03475 -0.04567 -0.15543 79 4YZ 0.27910 -0.15487 0.07150 0.02198 -0.02333 80 8 H 1S 0.18666 -0.09546 0.04696 0.01124 -0.10860 81 2S -0.24146 -0.03623 -0.25832 0.39342 0.04774 82 9 C 1S -0.03695 -0.01700 -0.04702 0.02789 -0.00087 83 2S -0.46035 0.30020 -0.44684 0.47715 0.06114 84 2PX -0.22099 0.05505 -0.14302 -0.16195 -0.13016 85 2PY -0.00771 0.09017 0.04861 0.02187 0.03071 86 2PZ -0.09937 0.03569 -0.06436 0.09043 0.01691 87 3S 0.82629 0.11153 1.47652 -2.13257 -0.03542 88 3PX -0.43436 -0.00236 -0.02733 -0.21435 -0.10805 89 3PY 0.36859 -0.12603 0.62929 -0.67604 -0.13551 90 3PZ 0.43605 -0.11074 0.62375 -1.38619 0.00911 91 4XX -0.08642 0.07166 -0.07754 0.12037 -0.14632 92 4YY 0.05190 -0.21639 0.10985 0.04763 -0.05506 93 4ZZ 0.12453 -0.00710 0.01048 -0.25919 0.22200 94 4XY 0.12166 0.01828 -0.13715 -0.04887 0.00210 95 4XZ 0.06526 0.10941 -0.03414 0.04566 -0.15544 96 4YZ 0.27977 0.15379 0.07106 0.02237 0.02348 97 10 H 1S -0.18693 -0.09463 -0.04684 -0.01119 -0.10874 98 2S 0.24140 -0.03797 0.25860 -0.39403 0.04788 99 11 H 1S 0.09810 -0.14507 0.00955 0.05748 0.30467 100 2S 0.34497 -0.01265 0.10483 0.26454 0.10674 101 12 H 1S -0.09907 -0.14453 -0.01060 -0.05677 0.30452 102 2S -0.34513 -0.01120 -0.10531 -0.26423 0.10616 103 13 C 1S 0.09051 0.00143 0.06853 0.04012 0.02097 104 2S 0.66722 -0.02942 0.62098 -0.08230 0.02353 105 2PX -0.03221 0.00977 -0.01932 0.02930 -0.01146 106 2PY -0.05082 -0.03414 -0.06645 -0.09910 0.06066 107 2PZ 0.10864 -0.01717 0.02360 0.15810 0.09566 108 3S -4.10663 0.00640 -2.99228 -1.56623 -0.44182 109 3PX 0.23742 -0.06946 0.38151 -0.73420 -0.00076 110 3PY -1.26324 0.05104 -0.68287 -0.28504 -0.05454 111 3PZ 1.10617 0.03305 0.99562 0.44861 0.24962 112 4XX 0.22022 -0.04875 0.25146 0.37284 0.15379 113 4YY -0.17404 0.07700 -0.13770 -0.24701 0.01757 114 4ZZ -0.06236 -0.02618 -0.14384 -0.02201 -0.11546 115 4XY -0.01753 -0.04834 -0.11746 0.19307 -0.00054 116 4XZ -0.00739 0.38960 0.23291 -0.28906 0.07520 117 4YZ 0.36636 0.04917 -0.05923 -0.12754 -0.09899 118 14 H 1S 0.23998 0.16746 0.26441 -0.33250 -0.01167 119 2S 0.06437 -0.11836 0.08652 -0.10332 0.04295 120 15 H 1S 0.16309 -0.12708 -0.11052 0.24302 -0.06132 121 2S -0.11699 0.03531 -0.07437 0.16603 0.00957 122 16 C 1S -0.09052 0.00181 -0.06861 -0.04011 0.02080 123 2S -0.66752 -0.02573 -0.62086 0.08171 0.02239 124 2PX 0.03218 0.00948 0.01926 -0.02942 -0.01140 125 2PY -0.05059 0.03422 -0.06637 -0.09909 -0.06081 126 2PZ -0.10869 -0.01698 -0.02404 -0.15787 0.09544 127 3S 4.10677 -0.01188 2.99435 1.56624 -0.43430 128 3PX -0.23791 -0.06574 -0.38170 0.73455 -0.00089 129 3PY -1.26364 -0.04528 -0.68270 -0.28521 0.05257 130 3PZ -1.10603 0.03788 -0.99651 -0.44858 0.24748 131 4XX -0.22046 -0.04831 -0.25215 -0.37264 0.15319 132 4YY 0.17446 0.07652 0.13746 0.24697 0.01803 133 4ZZ 0.06213 -0.02648 0.14449 0.02202 -0.11531 134 4XY -0.01707 0.04871 -0.11735 0.19353 0.00082 135 4XZ 0.00894 0.39014 -0.23244 0.28855 0.07535 136 4YZ 0.36612 -0.05109 -0.05942 -0.12771 0.09906 137 17 H 1S -0.23927 0.16947 -0.26422 0.33255 -0.01177 138 2S -0.06473 -0.11739 -0.08654 0.10326 0.04274 139 18 H 1S -0.16361 -0.12685 0.11040 -0.24299 -0.06169 140 2S 0.11704 0.03411 0.07419 -0.16621 0.00976 141 19 O 1S 0.00898 0.01201 0.01131 -0.00959 0.00979 142 2S 0.27899 -0.00287 0.14081 0.09241 0.21051 143 2PX 0.07308 -0.00122 0.02922 0.03637 0.03222 144 2PY 0.02636 -0.01521 0.02379 0.03658 0.03055 145 2PZ -0.05665 -0.03382 -0.04754 -0.03267 0.01800 146 3S -0.83000 -0.18756 -0.57610 0.26021 -0.62165 147 3PX -0.35937 0.06248 -0.19377 0.13726 -0.14229 148 3PY -0.14810 -0.09082 -0.17722 -0.03810 -0.23252 149 3PZ 0.15089 0.04382 0.08508 0.13067 -0.11957 150 4XX -0.02439 0.22358 -0.13992 0.19112 -0.04805 151 4YY 0.09416 -0.05623 -0.04146 -0.05895 -0.00763 152 4ZZ 0.02530 -0.10059 0.27493 -0.18444 0.11523 153 4XY -0.10347 -0.11431 -0.03503 -0.05707 -0.22678 154 4XZ 0.07534 0.14055 -0.05652 0.28607 -0.00818 155 4YZ -0.06791 -0.08382 0.11535 0.04191 -0.31291 156 20 O 1S -0.00898 0.01209 -0.01128 0.00955 0.00977 157 2S -0.27947 -0.00201 -0.14048 -0.09288 0.21028 158 2PX -0.07308 -0.00105 -0.02915 -0.03643 0.03217 159 2PY 0.02646 0.01521 0.02379 0.03666 -0.03053 160 2PZ 0.05662 -0.03399 0.04752 0.03264 0.01806 161 3S 0.83090 -0.19163 0.57483 -0.25865 -0.62101 162 3PX 0.35984 0.06080 0.19332 -0.13682 -0.14206 163 3PY -0.14827 0.09145 -0.17704 -0.03856 0.23236 164 3PZ -0.15114 0.04413 -0.08507 -0.13037 -0.11968 165 4XX 0.02541 0.22316 0.13980 -0.19074 -0.04804 166 4YY -0.09424 -0.05590 0.04151 0.05883 -0.00772 167 4ZZ -0.02628 -0.09991 -0.27463 0.18388 0.11519 168 4XY -0.10294 0.11455 -0.03505 -0.05740 0.22670 169 4XZ -0.07506 0.14009 0.05651 -0.28601 -0.00819 170 4YZ -0.06749 0.08396 0.11541 0.04119 0.31295 171 21 C 1S 0.00000 -0.00786 0.00001 0.00000 -0.02020 172 2S -0.00028 -0.04492 0.00007 -0.00019 -0.00150 173 2PX -0.00006 0.03751 0.00004 -0.00013 0.06628 174 2PY -0.02180 -0.00004 0.01855 -0.05070 0.00001 175 2PZ 0.00000 -0.03314 0.00001 0.00009 -0.09484 176 3S 0.00032 0.28648 -0.00011 -0.00027 0.62170 177 3PX 0.00047 0.17880 -0.00025 0.00030 0.27477 178 3PY -0.00594 0.00007 -0.03224 -0.03314 -0.00005 179 3PZ 0.00020 -0.10520 -0.00017 0.00015 -0.03718 180 4XX 0.00053 0.19653 -0.00009 -0.00046 0.51468 181 4YY 0.00025 0.10029 0.00005 -0.00011 -0.00910 182 4ZZ -0.00070 -0.28724 0.00007 0.00058 -0.52445 183 4XY -0.11099 0.00011 0.10308 -0.12091 -0.00005 184 4XZ -0.00007 -0.15217 0.00004 -0.00010 -0.05549 185 4YZ -0.09140 -0.00001 0.19819 -0.09136 0.00009 186 22 H 1S 0.00030 0.15443 0.00006 -0.00039 0.22286 187 2S -0.00028 -0.05724 0.00010 0.00018 -0.21327 188 23 H 1S -0.00011 -0.02995 -0.00001 0.00033 -0.24674 189 2S 0.00026 0.03662 -0.00014 0.00009 0.11492 161 162 163 164 165 V V V V V Eigenvalues -- 2.44725 2.47303 2.53453 2.57486 2.60871 1 1 C 1S 0.01024 0.00867 -0.02178 -0.05122 0.01993 2 2S 0.11458 -0.05278 -0.19635 -0.47814 0.09038 3 2PX 0.02731 0.02974 -0.01640 0.07401 0.05676 4 2PY -0.13560 0.04816 0.02189 -0.08974 -0.04222 5 2PZ -0.04281 -0.00729 0.02671 -0.04712 -0.03844 6 3S 0.00185 -0.63811 2.20914 2.19671 -0.47667 7 3PX 0.17490 0.43217 -0.98999 -0.88214 0.30334 8 3PY 0.41297 -0.07059 -0.81425 -0.90676 -0.00520 9 3PZ -0.10544 -0.08820 0.57365 0.35840 -0.14302 10 4XX 0.26033 -0.00839 0.10166 0.13211 -0.12785 11 4YY -0.18000 -0.05292 -0.00763 0.16061 0.05752 12 4ZZ -0.01448 0.07744 -0.07409 -0.23475 0.04949 13 4XY 0.09453 -0.02594 -0.04658 0.17883 0.08248 14 4XZ -0.01768 0.04904 -0.10407 -0.23753 0.11627 15 4YZ -0.08344 -0.28569 -0.20578 0.03670 -0.02015 16 2 C 1S -0.02234 -0.01392 0.07708 0.00189 -0.01007 17 2S -0.17524 -0.31625 0.62110 -0.50449 -0.08710 18 2PX -0.05407 0.00379 0.02021 -0.14890 0.09083 19 2PY 0.04559 0.04679 -0.03719 0.11376 0.01733 20 2PZ -0.01635 -0.06459 0.09245 -0.00060 -0.00195 21 3S 0.89991 0.86170 -3.06177 0.88443 0.40037 22 3PX -0.46116 0.65358 0.31940 -0.40753 0.33773 23 3PY -0.82944 -0.58114 1.39844 -0.56431 -0.35704 24 3PZ 0.21813 0.22325 0.25342 0.04688 0.13951 25 4XX 0.42319 0.01019 -0.02249 -0.02129 -0.05494 26 4YY -0.52414 0.04974 0.14524 0.18840 -0.06223 27 4ZZ 0.09524 0.01600 -0.15366 0.00381 0.13275 28 4XY 0.18153 -0.03443 -0.06591 0.19329 -0.24991 29 4XZ 0.07280 0.02901 -0.06384 0.01196 -0.19376 30 4YZ -0.19765 0.03104 -0.22778 -0.03551 -0.02078 31 3 C 1S -0.02235 0.01392 -0.07709 -0.00188 -0.01008 32 2S -0.17437 0.31644 -0.62122 0.50460 -0.08686 33 2PX -0.05370 -0.00380 -0.02021 0.14900 0.09084 34 2PY -0.04531 0.04684 -0.03720 0.11377 -0.01728 35 2PZ -0.01618 0.06462 -0.09233 0.00079 -0.00200 36 3S 0.89732 -0.86225 3.06200 -0.88483 0.40012 37 3PX -0.46080 -0.65370 -0.31972 0.40742 0.33763 38 3PY 0.82750 -0.58134 1.39852 -0.56450 0.35674 39 3PZ 0.21813 -0.22387 -0.25338 -0.04673 0.13934 40 4XX 0.42286 -0.01031 0.02230 0.02105 -0.05467 41 4YY -0.52412 -0.04984 -0.14536 -0.18841 -0.06249 42 4ZZ 0.09532 -0.01582 0.15400 -0.00356 0.13264 43 4XY -0.18126 -0.03462 -0.06611 0.19328 0.24981 44 4XZ 0.07286 -0.02919 0.06356 -0.01234 -0.19386 45 4YZ 0.19740 0.03084 -0.22758 -0.03512 0.02079 46 4 C 1S 0.01033 -0.00867 0.02177 0.05121 0.01996 47 2S 0.11410 0.05239 0.19596 0.47838 0.09054 48 2PX 0.02749 -0.02978 0.01647 -0.07393 0.05675 49 2PY 0.13520 0.04805 0.02181 -0.08963 0.04212 50 2PZ -0.04279 0.00724 -0.02651 0.04737 -0.03838 51 3S 0.00232 0.63839 -2.20852 -2.19658 -0.47759 52 3PX 0.17332 -0.43232 0.98980 0.88216 0.30346 53 3PY -0.41246 -0.07032 -0.81440 -0.90706 0.00484 54 3PZ -0.10498 0.08837 -0.57320 -0.35803 -0.14317 55 4XX 0.25995 0.00829 -0.10180 -0.13216 -0.12791 56 4YY -0.18044 0.05275 0.00746 -0.16072 0.05736 57 4ZZ -0.01335 -0.07707 0.07453 0.23486 0.04969 58 4XY -0.09446 -0.02597 -0.04645 0.17890 -0.08259 59 4XZ -0.01737 -0.04898 0.10379 0.23725 0.11629 60 4YZ 0.08440 -0.28588 -0.20567 0.03699 0.02011 61 5 H 1S -0.17640 -0.02620 -0.00591 -0.14042 0.00682 62 2S -0.08275 -0.05119 0.35750 0.38419 -0.08642 63 6 H 1S -0.17599 0.02647 0.00600 0.14023 0.00685 64 2S -0.08217 0.05109 -0.35756 -0.38411 -0.08643 65 7 C 1S 0.03381 0.04752 -0.03962 0.08061 -0.00772 66 2S 0.10700 -0.08120 -0.47273 0.85440 0.21411 67 2PX -0.03010 0.03772 0.21726 -0.03080 0.09989 68 2PY -0.13878 0.08529 -0.01810 0.14704 -0.07038 69 2PZ -0.05767 -0.07327 -0.04108 0.06618 0.04121 70 3S -0.80550 -1.20884 2.25498 -3.69910 -0.23413 71 3PX -0.09119 0.45987 0.78407 -0.50481 0.37766 72 3PY 0.10328 0.97281 -0.29994 1.44732 0.31047 73 3PZ -0.74744 0.12094 0.84088 -0.57995 -0.35233 74 4XX 0.12211 -0.05896 0.14991 0.11162 -0.08311 75 4YY 0.05223 -0.28770 0.11316 -0.43520 -0.03830 76 4ZZ -0.17029 0.47308 -0.20680 0.20613 0.04737 77 4XY -0.07353 -0.04661 -0.28121 0.16124 -0.06590 78 4XZ -0.00593 -0.01537 0.38104 -0.15358 0.36109 79 4YZ -0.25956 0.12426 0.18995 0.30434 0.02576 80 8 H 1S -0.08280 -0.06695 0.10722 0.20030 -0.10610 81 2S -0.22300 0.05932 0.06790 -0.14601 -0.07673 82 9 C 1S 0.03371 -0.04751 0.03963 -0.08065 -0.00773 83 2S 0.10570 0.08098 0.47313 -0.85417 0.21421 84 2PX -0.02998 -0.03779 -0.21718 0.03080 0.09989 85 2PY 0.13880 0.08516 -0.01809 0.14696 0.07050 86 2PZ -0.05793 0.07326 0.04105 -0.06608 0.04126 87 3S -0.79994 1.20892 -2.25556 3.69968 -0.23380 88 3PX -0.09100 -0.45995 -0.78454 0.50415 0.37765 89 3PY -0.10113 0.97307 -0.29990 1.44722 -0.30994 90 3PZ -0.74385 -0.12046 -0.84080 0.58070 -0.35284 91 4XX 0.12175 0.05876 -0.14989 -0.11133 -0.08328 92 4YY 0.05230 0.28779 -0.11319 0.43497 -0.03793 93 4ZZ -0.16979 -0.47286 0.20671 -0.20632 0.04708 94 4XY 0.07336 -0.04666 -0.28125 0.16098 0.06587 95 4XZ -0.00607 0.01516 -0.38115 0.15357 0.36105 96 4YZ 0.25961 0.12419 0.18981 0.30420 -0.02567 97 10 H 1S -0.08275 0.06700 -0.10709 -0.20009 -0.10609 98 2S -0.22181 -0.05911 -0.06778 0.14614 -0.07692 99 11 H 1S 0.35216 -0.00626 0.06338 0.05318 0.05676 100 2S 0.16342 -0.08379 0.24041 -0.09179 0.10408 101 12 H 1S 0.35232 0.00630 -0.06334 -0.05317 0.05669 102 2S 0.16390 0.08373 -0.24042 0.09173 0.10410 103 13 C 1S 0.01524 -0.00787 -0.01865 -0.02980 0.00560 104 2S -0.23418 -0.21459 -0.28262 -0.03163 -0.19689 105 2PX -0.00836 -0.03041 0.01033 -0.03557 0.02774 106 2PY -0.01073 -0.02372 0.06777 0.08573 -0.02575 107 2PZ 0.12281 -0.01813 0.14570 -0.03488 0.10114 108 3S -0.24123 0.96066 0.11662 1.03043 -0.11011 109 3PX 0.05017 0.87489 -0.06431 0.30639 -0.17748 110 3PY 0.01641 0.15150 0.44846 0.50805 0.10159 111 3PZ 0.18131 -0.13868 -0.04203 -0.23858 -0.03687 112 4XX 0.07494 0.06834 -0.05224 -0.14319 0.08252 113 4YY 0.12696 -0.05880 0.17155 0.23960 0.03527 114 4ZZ -0.09751 0.05494 -0.07734 -0.14910 -0.03965 115 4XY -0.05092 -0.36577 0.02730 0.17213 0.00507 116 4XZ 0.01247 0.37220 -0.07217 -0.14680 0.08053 117 4YZ -0.03833 -0.16272 -0.32303 -0.15740 -0.05043 118 14 H 1S 0.03684 0.30993 -0.07071 -0.09929 -0.02870 119 2S -0.07323 0.03995 0.09199 0.24608 0.01994 120 15 H 1S -0.03794 -0.49978 0.00058 0.04399 -0.02671 121 2S -0.01315 -0.11467 0.16130 -0.11695 0.11150 122 16 C 1S 0.01522 0.00787 0.01866 0.02982 0.00566 123 2S -0.23547 0.21474 0.28239 0.03119 -0.19643 124 2PX -0.00828 0.03044 -0.01041 0.03548 0.02773 125 2PY 0.01085 -0.02378 0.06777 0.08576 0.02585 126 2PZ 0.12314 0.01810 -0.14556 0.03500 0.10110 127 3S -0.23972 -0.96044 -0.11672 -1.03005 -0.11226 128 3PX 0.04806 -0.87487 0.06489 -0.30561 -0.17738 129 3PY -0.01656 0.15189 0.44832 0.50804 -0.10065 130 3PZ 0.18041 0.13867 0.04209 0.23858 -0.03625 131 4XX 0.07544 -0.06855 0.05248 0.14353 0.08269 132 4YY 0.12659 0.05892 -0.17151 -0.23954 0.03498 133 4ZZ -0.09727 -0.05487 0.07715 0.14887 -0.03956 134 4XY 0.04997 -0.36581 0.02727 0.17200 -0.00507 135 4XZ 0.01103 -0.37245 0.07192 0.14649 0.08067 136 4YZ 0.03830 -0.16248 -0.32287 -0.15718 0.05021 137 17 H 1S 0.03542 -0.31008 0.07068 0.09918 -0.02855 138 2S -0.07338 -0.03988 -0.09179 -0.24584 0.01985 139 18 H 1S -0.03695 0.49985 -0.00066 -0.04406 -0.02671 140 2S -0.01288 0.11467 -0.16145 0.11660 0.11140 141 19 O 1S -0.01133 0.00706 -0.00320 -0.01881 -0.03734 142 2S -0.17841 0.13647 0.26801 -0.06141 -0.66363 143 2PX -0.02595 -0.01052 0.07111 0.01008 0.02154 144 2PY -0.02617 0.04752 0.07133 0.03878 -0.09450 145 2PZ -0.01685 -0.05449 -0.00830 0.02254 -0.04488 146 3S 0.54690 -0.45166 -0.31664 0.13904 2.10420 147 3PX 0.22335 -0.05883 -0.05687 -0.21363 0.11848 148 3PY 0.12433 -0.22868 -0.30306 0.02488 0.97931 149 3PZ 0.07312 0.23135 -0.00335 0.03108 0.17766 150 4XX 0.24904 0.13995 -0.00493 0.10044 -0.19157 151 4YY -0.07108 -0.04446 -0.20368 0.11526 0.46907 152 4ZZ -0.27789 -0.03582 0.16724 -0.28060 -0.44421 153 4XY 0.04245 -0.05565 -0.30723 -0.10619 0.03688 154 4XZ 0.06860 0.25629 -0.02700 -0.09386 0.02700 155 4YZ 0.11756 0.13537 -0.02840 0.00145 0.15493 156 20 O 1S -0.01136 -0.00705 0.00321 0.01885 -0.03731 157 2S -0.17840 -0.13627 -0.26773 0.06219 -0.66355 158 2PX -0.02591 0.01054 -0.07109 -0.01005 0.02152 159 2PY 0.02612 0.04748 0.07132 0.03872 0.09454 160 2PZ -0.01682 0.05455 0.00830 -0.02257 -0.04488 161 3S 0.54821 0.45110 0.31581 -0.14155 2.10368 162 3PX 0.22387 0.05862 0.05676 0.21332 0.11844 163 3PY -0.12448 -0.22847 -0.30283 0.02579 -0.97928 164 3PZ 0.07314 -0.23158 0.00332 -0.03097 0.17743 165 4XX 0.24964 -0.14020 0.00492 -0.10032 -0.19162 166 4YY -0.07111 0.04443 0.20362 -0.11556 0.46910 167 4ZZ -0.27872 0.03616 -0.16713 0.28101 -0.44406 168 4XY -0.04240 -0.05549 -0.30729 -0.10618 -0.03694 169 4XZ 0.06912 -0.25642 0.02693 0.09404 0.02697 170 4YZ -0.11741 0.13561 -0.02828 0.00136 -0.15469 171 21 C 1S -0.00455 0.00000 -0.00001 -0.00003 0.06370 172 2S -0.15256 0.00005 0.00003 0.00008 -0.34984 173 2PX -0.05655 0.00003 0.00005 0.00014 -0.32802 174 2PY 0.00007 -0.04455 -0.05647 0.12212 0.00003 175 2PZ 0.03291 -0.00004 -0.00005 -0.00012 0.31836 176 3S 0.04259 0.00014 0.00027 0.00083 -1.68051 177 3PX 0.28186 -0.00002 0.00009 0.00027 -0.68791 178 3PY -0.00001 0.00456 -0.08899 0.30465 0.00009 179 3PZ 0.08909 -0.00002 -0.00008 -0.00026 0.47322 180 4XX -0.07034 0.00016 -0.00002 -0.00007 -0.05555 181 4YY -0.03922 -0.00002 -0.00001 0.00000 0.21581 182 4ZZ 0.12315 -0.00015 0.00002 0.00003 -0.02318 183 4XY 0.00023 0.02721 -0.21681 0.11175 0.00002 184 4XZ -0.09212 0.00004 -0.00010 -0.00029 0.53404 185 4YZ 0.00023 0.00516 0.00914 -0.35768 -0.00010 186 22 H 1S -0.11715 0.00009 -0.00002 -0.00006 0.10880 187 2S 0.01169 -0.00005 -0.00002 -0.00003 -0.00551 188 23 H 1S 0.12832 -0.00011 0.00000 0.00004 -0.00721 189 2S 0.10279 0.00001 -0.00001 -0.00008 0.02642 166 167 168 169 170 V V V V V Eigenvalues -- 2.66169 2.66690 2.69712 2.69733 2.73107 1 1 C 1S 0.00937 0.06413 -0.03802 -0.03661 -0.01850 2 2S 0.01945 0.29628 -0.15988 -0.46291 -0.19492 3 2PX 0.02412 0.04746 -0.13477 0.05791 -0.04845 4 2PY 0.00385 0.05596 0.11415 -0.08103 0.13056 5 2PZ -0.00899 -0.02429 0.07432 -0.01718 0.03675 6 3S -0.31678 -3.63882 0.82516 2.49908 2.12373 7 3PX 0.16635 1.58159 -0.43707 -0.95018 -1.04438 8 3PY -0.04100 1.17844 0.19378 -1.14276 -0.72716 9 3PZ -0.02516 -0.80684 0.25028 0.51877 0.60708 10 4XX -0.02742 -0.23073 0.16793 0.06891 0.00878 11 4YY 0.04792 -0.10299 -0.03991 0.19442 -0.19386 12 4ZZ -0.01511 0.36322 -0.07944 -0.11627 0.16079 13 4XY -0.00445 0.03891 -0.22811 0.18742 0.14286 14 4XZ 0.07998 0.21617 -0.29096 -0.19948 -0.22314 15 4YZ 0.00502 0.17527 0.13941 -0.11447 0.11206 16 2 C 1S -0.00685 -0.04646 -0.00054 0.00975 0.06331 17 2S -0.08412 -0.72968 -0.05800 -0.18504 0.81483 18 2PX -0.09864 0.19183 -0.15312 -0.04019 -0.00363 19 2PY 0.01986 0.08268 0.01772 0.07903 -0.10640 20 2PZ -0.21328 -0.05207 0.10961 0.07491 0.10089 21 3S 0.37225 2.62320 0.01637 -0.56099 -3.11799 22 3PX -0.24713 0.35031 -0.67541 -0.22106 0.05638 23 3PY -0.20900 -1.55696 0.02846 0.16208 1.75354 24 3PZ -0.83350 -0.24192 0.45905 -0.04635 -0.24468 25 4XX 0.37199 -0.04106 -0.36502 0.04501 -0.26751 26 4YY -0.02091 0.12033 -0.04198 0.16143 -0.00685 27 4ZZ -0.33239 0.10329 0.42429 -0.09115 0.09879 28 4XY 0.10288 -0.07187 0.36322 0.24056 0.09182 29 4XZ 0.35840 -0.32294 0.38153 -0.05618 -0.16415 30 4YZ 0.44110 0.15397 -0.18257 -0.06877 0.14628 31 3 C 1S -0.00599 0.04657 0.00015 -0.00978 -0.06332 32 2S -0.07076 0.73098 -0.06274 0.18204 -0.81521 33 2PX -0.10156 -0.18983 -0.15518 0.03290 0.00319 34 2PY -0.01845 0.08306 -0.02081 0.07809 -0.10648 35 2PZ -0.21212 0.05538 0.11320 -0.07038 -0.10083 36 3S 0.32182 -2.62880 -0.02227 0.56197 3.11879 37 3PX -0.25260 -0.34445 -0.68542 0.18916 -0.05795 38 3PY 0.18028 -1.56013 -0.04326 0.16110 1.75389 39 3PZ -0.82980 0.25518 0.45650 0.06458 0.24440 40 4XX 0.37209 0.03547 -0.36319 -0.06071 0.26700 41 4YY -0.02279 -0.11978 -0.03493 -0.16331 0.00676 42 4ZZ -0.33379 -0.09853 0.41981 0.10966 -0.09810 43 4XY -0.10441 -0.06922 -0.37417 0.22347 0.09100 44 4XZ 0.36366 0.31621 0.37874 0.07423 0.16534 45 4YZ -0.43868 0.16086 0.18546 -0.06153 0.14620 46 4 C 1S 0.00821 -0.06418 -0.03984 0.03487 0.01845 47 2S 0.01429 -0.29615 -0.18170 0.45506 0.19455 48 2PX 0.02324 -0.04772 -0.13226 -0.06379 0.04830 49 2PY -0.00231 0.05629 -0.11048 -0.08614 0.13040 50 2PZ -0.00845 0.02390 0.07359 0.02078 -0.03652 51 3S -0.25007 3.64130 0.95056 -2.45936 -2.12242 52 3PX 0.13836 -1.58323 -0.48552 0.92968 1.04377 53 3PY 0.06287 1.17825 -0.13741 -1.15029 -0.72759 54 3PZ -0.01064 0.80600 0.27678 -0.50635 -0.60634 55 4XX -0.02406 0.23100 0.17170 -0.06144 -0.00876 56 4YY 0.05070 0.10243 -0.03129 -0.19595 0.19395 57 4ZZ -0.02150 -0.36311 -0.08539 0.11275 -0.16072 58 4XY 0.00465 0.03824 0.21914 0.19774 0.14341 59 4XZ 0.07588 -0.21649 -0.30058 0.18604 0.22248 60 4YZ -0.00202 0.17523 -0.13331 -0.12045 0.11169 61 5 H 1S 0.03265 0.07544 -0.00124 -0.11529 -0.00173 62 2S -0.02907 -0.54105 0.08625 0.45630 0.36231 63 6 H 1S 0.03115 -0.07583 -0.00679 0.11524 0.00187 64 2S -0.01953 0.54128 0.10895 -0.45197 -0.36223 65 7 C 1S 0.05817 -0.03225 0.03596 -0.02929 -0.02115 66 2S 0.17482 0.02656 0.05459 -0.23275 -0.20317 67 2PX 0.00597 -0.17918 0.05143 0.00070 0.21220 68 2PY -0.13199 -0.03359 -0.08207 -0.13888 -0.02087 69 2PZ -0.08052 0.04087 -0.08004 -0.09891 -0.02680 70 3S -1.35281 -0.09269 -0.69177 1.20613 1.47706 71 3PX -0.18720 -0.21427 0.03000 -0.34971 0.36674 72 3PY -0.10935 0.13603 0.02949 -0.88707 -0.48099 73 3PZ -0.60067 -0.06852 -0.16444 0.72328 0.87042 74 4XX -0.33484 0.02085 -0.32770 -0.14567 -0.15450 75 4YY 0.18124 0.23572 0.10627 0.48345 0.07772 76 4ZZ 0.17781 -0.30658 0.26061 -0.29105 0.09485 77 4XY -0.15612 -0.06192 -0.06656 0.33806 0.23723 78 4XZ -0.17913 -0.06024 -0.02910 -0.10366 0.19318 79 4YZ -0.17959 0.44377 -0.00736 0.01731 0.04996 80 8 H 1S -0.10479 0.21897 -0.05842 0.18529 0.03903 81 2S -0.08402 -0.15470 0.07731 0.24448 0.23682 82 9 C 1S 0.05847 0.03117 0.03460 0.03106 0.02130 83 2S 0.17207 -0.03013 0.04337 0.23616 0.20384 84 2PX 0.00903 0.17882 0.05233 0.00174 -0.21199 85 2PY 0.13198 -0.03606 0.08835 -0.13457 -0.02047 86 2PZ -0.08153 -0.03928 -0.08458 0.09498 0.02653 87 3S -1.33987 0.11762 -0.63225 -1.24078 -1.48049 88 3PX -0.18343 0.21803 0.01575 0.34973 -0.36725 89 3PY 0.11650 0.13420 0.01232 -0.88731 -0.48088 90 3PZ -0.59512 0.07883 -0.12942 -0.73176 -0.87139 91 4XX -0.33584 -0.01434 -0.33443 0.12953 0.15340 92 4YY 0.17914 -0.23908 0.12802 -0.47770 -0.07735 93 4ZZ 0.18219 0.30312 0.24781 0.30308 -0.09412 94 4XY 0.15419 -0.06469 0.05058 0.34116 0.23744 95 4XZ -0.17825 0.06330 -0.03327 0.10182 -0.19333 96 4YZ 0.18718 0.44068 0.00732 0.01802 0.05013 97 10 H 1S -0.10822 -0.21716 -0.05029 -0.18802 -0.03920 98 2S -0.08021 0.15580 0.08912 -0.24087 -0.23665 99 11 H 1S 0.01535 -0.00158 0.00769 0.06357 0.05454 100 2S 0.06126 -0.35745 -0.01253 -0.14786 0.42837 101 12 H 1S 0.01538 0.00124 0.01064 -0.06308 -0.05450 102 2S 0.06718 0.35639 -0.01746 0.14739 -0.42831 103 13 C 1S -0.04404 -0.00835 0.02821 0.00765 -0.02538 104 2S -0.17635 0.15243 0.06270 -0.30079 -0.07369 105 2PX 0.04905 0.01335 0.02699 -0.00687 -0.00602 106 2PY -0.08466 -0.01259 0.05351 -0.09772 0.17803 107 2PZ -0.09851 -0.12524 0.10868 0.04642 0.12667 108 3S 0.79766 0.65184 -0.56662 0.24515 -0.40797 109 3PX -0.15943 -0.12688 -0.13576 0.00241 -0.03729 110 3PY -0.09530 0.13354 0.10941 -0.00155 0.40030 111 3PZ -0.55742 -0.09862 0.30021 -0.20274 0.43758 112 4XX -0.26069 -0.05766 0.18779 0.26047 -0.29859 113 4YY -0.12385 -0.02890 0.06701 -0.35750 0.54399 114 4ZZ 0.36318 0.00446 -0.22738 0.20959 -0.27693 115 4XY 0.02058 -0.02917 0.03960 0.01907 -0.01748 116 4XZ 0.03851 0.21816 0.07031 0.15370 0.10792 117 4YZ 0.22174 0.03553 -0.15861 -0.27643 0.17514 118 14 H 1S 0.00600 0.05449 -0.05681 -0.07496 0.17474 119 2S -0.01303 -0.14713 -0.05992 0.03033 -0.07702 120 15 H 1S 0.04459 -0.07253 -0.00176 -0.19328 0.07289 121 2S 0.15666 0.03183 0.07922 0.08905 0.01977 122 16 C 1S -0.04386 0.00905 0.02850 -0.00648 0.02539 123 2S -0.17922 -0.14900 0.04861 0.30225 0.07318 124 2PX 0.04884 -0.01412 0.02661 0.00811 0.00607 125 2PY 0.08467 -0.01399 -0.04944 -0.09975 0.17806 126 2PZ -0.09622 0.12657 0.11122 -0.04155 -0.12645 127 3S 0.78441 -0.66475 -0.55776 -0.26791 0.40808 128 3PX -0.15785 0.12930 -0.13510 -0.00861 0.03737 129 3PY 0.09833 0.13221 -0.10955 -0.00633 0.40014 130 3PZ -0.55513 0.10768 0.29210 0.21438 -0.43780 131 4XX -0.25923 0.06148 0.19891 -0.25228 0.29878 132 4YY -0.12422 0.03084 0.05200 0.35992 -0.54393 133 4ZZ 0.36358 -0.01009 -0.21831 -0.21868 0.27689 134 4XY -0.02081 -0.02883 -0.04039 0.01741 -0.01780 135 4XZ 0.03557 -0.21875 0.07703 -0.15044 -0.10769 136 4YZ -0.22106 0.03889 0.17061 -0.26944 0.17535 137 17 H 1S 0.00533 -0.05442 -0.05977 0.07225 -0.17483 138 2S -0.01102 0.14720 -0.05836 -0.03286 0.07708 139 18 H 1S 0.04542 0.07189 -0.01028 0.19304 -0.07300 140 2S 0.15643 -0.03440 0.08314 -0.08507 -0.01957 141 19 O 1S -0.02731 -0.01910 -0.02187 0.01418 0.03059 142 2S -0.40983 -0.20792 -0.26471 0.01348 0.28757 143 2PX -0.03523 -0.02508 0.01647 -0.02369 -0.00904 144 2PY -0.02457 -0.00583 -0.02953 -0.01915 0.00830 145 2PZ 0.01240 0.00974 0.01563 -0.00295 -0.01616 146 3S 1.40392 0.59459 0.94021 0.05592 -0.74218 147 3PX 0.31511 0.18146 0.02781 0.21970 0.12025 148 3PY 0.43574 0.11683 0.42639 -0.01381 -0.34803 149 3PZ -0.02399 -0.08253 -0.07559 -0.04154 0.01648 150 4XX -0.03549 0.22636 -0.09087 0.02653 0.03242 151 4YY 0.06708 -0.11436 0.06310 0.01169 -0.08057 152 4ZZ -0.17733 -0.21822 -0.05360 0.01026 0.15312 153 4XY 0.06532 -0.15849 0.04572 0.15966 0.13551 154 4XZ -0.12177 -0.17396 -0.26037 0.18099 0.31211 155 4YZ -0.03472 -0.00641 -0.00562 -0.14802 -0.16079 156 20 O 1S -0.02692 0.01960 -0.02109 -0.01523 -0.03068 157 2S -0.40634 0.21504 -0.26263 -0.02655 -0.28859 158 2PX -0.03495 0.02563 0.01542 0.02435 0.00905 159 2PY 0.02459 -0.00631 0.03032 -0.01769 0.00838 160 2PZ 0.01216 -0.00997 0.01540 0.00363 0.01617 161 3S 1.39428 -0.61927 0.93849 -0.00943 0.74578 162 3PX 0.31345 -0.18691 0.03750 -0.21739 -0.11996 163 3PY -0.43365 0.12476 -0.42417 -0.03451 -0.34945 164 3PZ -0.02274 0.08320 -0.07717 0.03813 -0.01659 165 4XX -0.03904 -0.22556 -0.08998 -0.03085 -0.03263 166 4YY 0.06880 0.11319 0.06358 -0.00844 0.08071 167 4ZZ -0.17346 0.22122 -0.05222 -0.01323 -0.15343 168 4XY -0.06864 -0.15706 -0.05340 0.15713 0.13549 169 4XZ -0.11791 0.17651 -0.25076 -0.19280 -0.31289 170 4YZ 0.03508 -0.00718 0.01268 -0.14750 -0.16079 171 21 C 1S 0.01944 -0.00017 0.02615 0.00062 0.00005 172 2S 0.07045 -0.00054 -0.07993 -0.00173 -0.00010 173 2PX -0.08004 0.00075 -0.12493 -0.00297 -0.00022 174 2PY 0.00155 0.13896 0.00486 -0.19032 -0.36034 175 2PZ 0.08924 -0.00077 0.10363 0.00247 0.00015 176 3S -0.85396 0.00759 -0.79728 -0.01937 -0.00147 177 3PX -0.41499 0.00356 -0.17984 -0.00472 -0.00039 178 3PY 0.00119 0.06726 0.00575 -0.23168 -0.39229 179 3PZ 0.24931 -0.00233 0.26971 0.00650 0.00040 180 4XX 0.08335 -0.00073 0.10074 0.00235 0.00022 181 4YY 0.00835 -0.00002 -0.10173 -0.00223 -0.00027 182 4ZZ -0.12081 0.00094 0.06348 0.00126 0.00013 183 4XY -0.00014 -0.05888 0.00427 -0.17539 -0.31006 184 4XZ 0.23590 -0.00212 0.18687 0.00460 0.00027 185 4YZ -0.00230 -0.21675 -0.00432 0.16345 0.31618 186 22 H 1S 0.11258 -0.00092 -0.00878 -0.00002 0.00004 187 2S -0.03437 0.00034 0.02845 0.00056 0.00003 188 23 H 1S -0.06642 0.00057 -0.02998 -0.00076 -0.00007 189 2S 0.02702 -0.00032 0.10625 0.00244 0.00017 171 172 173 174 175 V V V V V Eigenvalues -- 2.77430 2.78655 2.82346 2.87193 2.89516 1 1 C 1S 0.05883 -0.01351 0.00618 0.02214 0.01555 2 2S -0.01538 -0.02608 0.06154 0.17768 -0.06366 3 2PX -0.01830 -0.04003 0.00966 0.11584 -0.03834 4 2PY 0.46421 0.01061 -0.00706 -0.25905 0.42062 5 2PZ 0.00563 0.02690 0.00918 -0.07778 0.00031 6 3S -2.20007 0.31050 -0.57052 -1.89987 -2.51612 7 3PX 0.32433 -0.14530 0.38482 1.03173 0.33505 8 3PY 1.24548 0.07410 0.18037 0.37412 1.96274 9 3PZ -0.13742 0.04229 0.01974 -0.53893 -0.17660 10 4XX 0.32921 0.07407 -0.02582 -0.24840 0.42546 11 4YY -0.74288 -0.04158 0.00395 0.41158 -0.69720 12 4ZZ 0.38034 -0.03922 0.01096 -0.06992 0.15420 13 4XY -0.20446 -0.03039 -0.05003 -0.37651 -0.22685 14 4XZ 0.14038 -0.07215 0.03880 0.25507 -0.14915 15 4YZ 0.03223 0.01159 -0.08109 0.18267 0.13303 16 2 C 1S 0.02924 0.00101 -0.01180 -0.04205 -0.06244 17 2S -0.02363 0.11697 -0.14954 -1.01707 -0.94167 18 2PX 0.03713 -0.05376 -0.08254 -0.01024 -0.18312 19 2PY 0.03782 -0.01912 0.00717 0.11926 0.10941 20 2PZ -0.04408 -0.00216 -0.20779 -0.07088 -0.01883 21 3S -0.13098 -0.31795 0.69491 3.46204 3.65793 22 3PX -0.02937 -0.10213 -0.47305 -0.06118 -1.27042 23 3PY -0.04029 0.09706 -0.30161 -1.78520 -1.85341 24 3PZ -0.13839 0.10813 -1.01391 -0.01295 0.68602 25 4XX 0.13541 -0.04617 0.37488 0.06258 -0.00596 26 4YY 0.22481 -0.05439 -0.00722 0.34284 -0.05724 27 4ZZ -0.31470 0.04740 -0.33286 -0.07225 0.28953 28 4XY 0.00462 0.12565 0.14514 -0.19059 0.33646 29 4XZ -0.11289 0.09818 0.31905 0.00198 0.26497 30 4YZ -0.02384 -0.02754 0.36913 0.05672 -0.16759 31 3 C 1S -0.02923 0.00099 0.01181 0.04206 0.06245 32 2S 0.02382 0.11642 0.14968 1.01716 0.94198 33 2PX -0.03698 -0.05386 0.08248 0.01032 0.18311 34 2PY 0.03786 0.01903 0.00719 0.11927 0.10944 35 2PZ 0.04425 -0.00214 0.20786 0.07088 0.01886 36 3S 0.13032 -0.31655 -0.69534 -3.46222 -3.65918 37 3PX 0.02985 -0.10257 0.47268 0.06120 1.27076 38 3PY -0.04064 -0.09635 -0.30191 -1.78525 -1.85407 39 3PZ 0.13952 0.10828 1.01425 0.01321 -0.68452 40 4XX -0.13579 -0.04612 -0.37486 -0.06248 0.00597 41 4YY -0.22478 -0.05430 0.00716 -0.34281 0.05714 42 4ZZ 0.31499 0.04744 0.33289 0.07208 -0.28955 43 4XY 0.00476 -0.12578 0.14502 -0.19058 0.33644 44 4XZ 0.11236 0.09838 -0.31909 -0.00201 -0.26484 45 4YZ -0.02348 0.02759 0.36929 0.05668 -0.16719 46 4 C 1S -0.05884 -0.01353 -0.00620 -0.02214 -0.01558 47 2S 0.01537 -0.02631 -0.06180 -0.17748 0.06363 48 2PX 0.01812 -0.04001 -0.00971 -0.11590 0.03811 49 2PY 0.46419 -0.01057 -0.00717 -0.25900 0.42058 50 2PZ -0.00609 0.02688 -0.00921 0.07770 -0.00067 51 3S 2.20036 0.31117 0.57099 1.89972 2.51690 52 3PX -0.32465 -0.14545 -0.38512 -1.03169 -0.33571 53 3PY 1.24551 -0.07388 0.18045 0.37419 1.96272 54 3PZ 0.13676 0.04233 -0.01966 0.53864 0.17582 55 4XX -0.32919 0.07420 0.02592 0.24857 -0.42521 56 4YY 0.74284 -0.04148 -0.00398 -0.41155 0.69715 57 4ZZ -0.38038 -0.03938 -0.01097 0.06962 -0.15449 58 4XY -0.20481 0.03055 -0.05000 -0.37652 -0.22710 59 4XZ -0.14037 -0.07225 -0.03879 -0.25483 0.14915 60 4YZ 0.03143 -0.01145 -0.08115 0.18307 0.13216 61 5 H 1S 0.13547 -0.02774 -0.00037 0.21417 -0.00975 62 2S -0.26519 0.01298 -0.10187 -0.35500 -0.35640 63 6 H 1S -0.13555 -0.02778 0.00039 -0.21428 0.00963 64 2S 0.26523 0.01301 0.10195 0.35502 0.35653 65 7 C 1S -0.00547 -0.01327 0.01608 0.06764 0.08440 66 2S -0.01931 -0.02283 0.10035 0.58100 0.82111 67 2PX 0.04786 -0.15065 -0.17176 -0.01169 -0.06264 68 2PY 0.02289 0.08626 -0.08684 0.10095 -0.00073 69 2PZ 0.02334 0.02239 -0.02633 0.02419 -0.00563 70 3S 0.16254 0.39684 -0.68059 -3.74581 -4.76771 71 3PX 0.02852 -0.16635 -0.72278 -0.08758 -0.21872 72 3PY -0.11911 0.07408 -0.46691 1.05590 1.15038 73 3PZ -0.25604 0.13154 -0.50794 -1.30103 -1.99076 74 4XX 0.22878 0.04959 -0.24238 0.04169 -0.20476 75 4YY -0.18067 0.05045 0.33896 -0.23189 0.03603 76 4ZZ -0.10640 -0.10200 -0.06821 0.11401 0.01118 77 4XY 0.30696 -0.22753 -0.25931 0.14094 -0.20969 78 4XZ 0.04061 -0.12439 -0.37662 0.06749 -0.12762 79 4YZ -0.11505 0.07082 -0.08967 0.08693 0.08156 80 8 H 1S -0.02993 0.01609 -0.02140 0.03449 0.02107 81 2S -0.11103 -0.03126 -0.06914 -0.22590 -0.36476 82 9 C 1S 0.00540 -0.01325 -0.01608 -0.06763 -0.08449 83 2S 0.01888 -0.02289 -0.10051 -0.58154 -0.82146 84 2PX -0.04787 -0.15072 0.17173 0.01168 0.06218 85 2PY 0.02269 -0.08622 -0.08688 0.10089 -0.00097 86 2PZ -0.02325 0.02228 0.02633 -0.02420 0.00585 87 3S -0.16050 0.39617 0.68082 3.74632 4.77073 88 3PX -0.02810 -0.16672 0.72287 0.08803 0.21835 89 3PY -0.11921 -0.07393 -0.46691 1.05591 1.14980 90 3PZ 0.25671 0.13135 0.50806 1.30107 1.99160 91 4XX -0.22835 0.04958 0.24230 -0.04150 0.20533 92 4YY 0.18052 0.05060 -0.33891 0.23196 -0.03632 93 4ZZ 0.10615 -0.10205 0.06829 -0.11402 -0.01139 94 4XY 0.30684 0.22761 -0.25930 0.14083 -0.20943 95 4XZ -0.04045 -0.12446 0.37664 -0.06738 0.12721 96 4YZ -0.11522 -0.07065 -0.08973 0.08703 0.08139 97 10 H 1S 0.03003 0.01608 0.02137 -0.03453 -0.02108 98 2S 0.11104 -0.03118 0.06919 0.22582 0.36462 99 11 H 1S 0.08316 0.04145 -0.00067 0.11954 -0.04755 100 2S -0.00211 -0.04995 -0.03859 -0.43827 -0.30915 101 12 H 1S -0.08319 0.04146 0.00067 -0.11954 0.04757 102 2S 0.00202 -0.05013 0.03853 0.43826 0.30900 103 13 C 1S 0.01591 0.00582 0.00790 -0.00368 -0.01759 104 2S 0.06275 0.03479 0.03959 0.05107 0.01521 105 2PX -0.00138 -0.01056 -0.00822 0.01941 0.00314 106 2PY 0.05168 0.01361 0.15193 0.00805 -0.08734 107 2PZ 0.06289 0.00189 0.10594 -0.11033 -0.20781 108 3S -0.37619 -0.07452 -0.11184 1.05761 1.57224 109 3PX -0.12186 0.05312 -0.14121 0.02823 -0.03615 110 3PY 0.15675 -0.00026 0.66962 0.07050 -0.27808 111 3PZ 0.16856 0.03002 0.58293 -0.29227 -0.74136 112 4XX 0.05283 0.00285 0.06773 0.02669 -0.07482 113 4YY 0.12950 0.01322 0.44961 -0.02908 -0.22509 114 4ZZ -0.14923 -0.01051 -0.50167 -0.01777 0.26333 115 4XY 0.02702 0.01348 0.00524 0.05161 0.03643 116 4XZ 0.09898 -0.01799 0.01753 -0.12524 -0.06393 117 4YZ -0.24244 -0.02057 -0.21982 -0.13308 0.14017 118 14 H 1S -0.01680 -0.01281 -0.04098 -0.12126 -0.07967 119 2S 0.03396 0.04460 -0.00630 -0.02506 -0.03501 120 15 H 1S -0.02028 0.01165 0.00094 -0.00269 -0.00505 121 2S 0.09727 -0.03037 -0.01215 -0.07879 -0.11746 122 16 C 1S -0.01587 0.00580 -0.00789 0.00367 0.01763 123 2S -0.06233 0.03445 -0.03945 -0.05067 -0.01494 124 2PX 0.00138 -0.01055 0.00826 -0.01934 -0.00304 125 2PY 0.05156 -0.01356 0.15189 0.00800 -0.08739 126 2PZ -0.06284 0.00187 -0.10593 0.11024 0.20782 127 3S 0.37509 -0.07313 0.11158 -1.05790 -1.57313 128 3PX 0.12184 0.05301 0.14121 -0.02847 0.03576 129 3PY 0.15662 0.00002 0.66954 0.07056 -0.27823 130 3PZ -0.16796 0.02951 -0.58282 0.29246 0.74175 131 4XX -0.05267 0.00295 -0.06769 -0.02674 0.07493 132 4YY -0.12947 0.01308 -0.44961 0.02897 0.22517 133 4ZZ 0.14895 -0.01038 0.50158 0.01768 -0.26351 134 4XY 0.02700 -0.01347 0.00504 0.05157 0.03643 135 4XZ -0.09902 -0.01806 -0.01745 0.12525 0.06388 136 4YZ -0.24224 0.02072 -0.21970 -0.13312 0.14022 137 17 H 1S 0.01683 -0.01297 0.04096 0.12126 0.07960 138 2S -0.03401 0.04461 0.00624 0.02489 0.03487 139 18 H 1S 0.02027 0.01156 -0.00093 0.00275 0.00516 140 2S -0.09731 -0.03034 0.01220 0.07887 0.11760 141 19 O 1S -0.00397 0.05231 -0.00052 0.02754 0.01092 142 2S -0.09137 0.50615 0.00944 0.52139 0.43687 143 2PX 0.01816 -0.02655 0.01016 0.00853 -0.00010 144 2PY -0.02962 -0.03091 0.00548 -0.00231 0.04020 145 2PZ 0.00438 0.01067 -0.00309 0.01929 0.01375 146 3S 0.22188 -1.82089 -0.03087 -1.80016 -1.59628 147 3PX -0.21174 0.10358 0.08449 -0.20140 -0.32849 148 3PY 0.28298 -0.53444 -0.03651 -0.58999 -0.58185 149 3PZ 0.07009 -0.21963 -0.13373 -0.21833 -0.12523 150 4XX -0.25354 -0.12690 0.15248 0.02710 0.08787 151 4YY 0.23342 0.24370 -0.11413 -0.19471 -0.22181 152 4ZZ 0.03339 0.11953 -0.03223 0.19268 0.07450 153 4XY 0.05422 0.37842 0.04469 0.24114 -0.01904 154 4XZ -0.05171 0.47344 -0.04791 0.11636 0.03436 155 4YZ 0.00219 -0.35227 -0.01102 -0.27793 -0.11838 156 20 O 1S 0.00400 0.05230 0.00054 -0.02753 -0.01088 157 2S 0.09177 0.50614 -0.00945 -0.52138 -0.43659 158 2PX -0.01814 -0.02654 -0.01016 -0.00856 0.00018 159 2PY -0.02966 0.03090 0.00549 -0.00235 0.04027 160 2PZ -0.00438 0.01068 0.00309 -0.01926 -0.01378 161 3S -0.22326 -1.82078 0.03079 1.80007 1.59521 162 3PX 0.21139 0.10354 -0.08447 0.20166 0.32697 163 3PY 0.28345 0.53444 -0.03651 -0.58978 -0.58218 164 3PZ -0.07002 -0.21953 0.13368 0.21801 0.12590 165 4XX 0.25355 -0.12693 -0.15246 -0.02693 -0.08846 166 4YY -0.23350 0.24363 0.11420 0.19462 0.22243 167 4ZZ -0.03319 0.11958 0.03225 -0.19271 -0.07437 168 4XY 0.05428 -0.37844 0.04465 0.24108 -0.01843 169 4XZ 0.05183 0.47340 0.04797 -0.11635 -0.03391 170 4YZ 0.00210 0.35225 -0.01096 -0.27778 -0.11865 171 21 C 1S -0.00001 -0.07633 0.00000 -0.00001 0.00004 172 2S 0.00001 0.19490 0.00000 0.00007 0.00000 173 2PX 0.00005 0.25611 0.00000 0.00005 -0.00011 174 2PY 0.14790 0.00000 -0.05896 -0.54093 -0.33408 175 2PZ -0.00003 -0.26502 -0.00001 -0.00009 0.00010 176 3S 0.00037 1.89950 0.00004 0.00031 -0.00098 177 3PX 0.00015 0.28340 -0.00002 0.00004 -0.00030 178 3PY 0.23481 -0.00003 -0.11394 -0.46363 -0.22812 179 3PZ -0.00011 -0.24995 0.00002 -0.00018 0.00010 180 4XX -0.00003 -0.49462 -0.00004 -0.00006 0.00003 181 4YY -0.00002 0.83674 0.00006 -0.00003 -0.00011 182 4ZZ 0.00005 -0.46488 0.00000 0.00005 0.00006 183 4XY 0.23087 0.00001 -0.11444 -0.44326 -0.30931 184 4XZ -0.00008 -0.05369 0.00001 -0.00010 0.00009 185 4YZ -0.09910 0.00017 0.04915 0.39368 0.17711 186 22 H 1S -0.00005 0.05646 0.00000 -0.00002 0.00006 187 2S 0.00002 -0.25913 -0.00003 0.00006 0.00010 188 23 H 1S 0.00002 0.05372 0.00001 0.00001 0.00002 189 2S -0.00003 -0.23701 -0.00001 -0.00005 -0.00001 176 177 178 179 180 V V V V V Eigenvalues -- 2.91328 2.99831 3.15196 3.99739 4.17100 1 1 C 1S 0.02354 0.04344 0.05414 -0.05779 -0.10963 2 2S 0.13281 0.16616 0.18591 0.56809 0.81886 3 2PX 0.04376 0.01558 0.10140 -0.00124 -0.01150 4 2PY -0.04020 0.05474 -0.05720 -0.03839 -0.03989 5 2PZ -0.02474 -0.02501 -0.08250 -0.01485 0.00870 6 3S -0.57817 -2.56683 -3.83340 -0.19388 0.04252 7 3PX 0.34502 1.25693 1.81027 0.22932 0.13039 8 3PY -0.00371 0.83501 1.28519 0.01345 0.06309 9 3PZ -0.08469 -0.68491 -0.73621 -0.04058 -0.07321 10 4XX -0.12495 0.04353 -0.09256 -0.31861 -0.42614 11 4YY 0.03444 -0.13845 0.09432 -0.25402 -0.42859 12 4ZZ 0.09310 0.08571 0.09963 -0.22727 -0.44503 13 4XY 0.03642 0.59341 0.21606 -0.00093 -0.04244 14 4XZ 0.05299 0.16884 0.14932 0.01467 -0.00142 15 4YZ 0.00138 -0.32186 -0.08967 0.00213 0.02652 16 2 C 1S -0.00803 -0.06248 -0.09565 -0.02605 -0.16814 17 2S -0.15055 -0.43355 -1.36027 0.05407 0.84486 18 2PX 0.03995 0.14094 -0.00490 -0.03423 -0.00038 19 2PY 0.03535 -0.00508 0.12817 0.01461 0.01378 20 2PZ 0.02472 -0.14565 -0.17638 -0.02833 0.01741 21 3S 0.69253 2.91425 5.83655 0.44551 0.67144 22 3PX 0.12354 0.00605 -0.64287 0.09767 0.01506 23 3PY -0.35217 -1.25404 -2.84529 -0.24071 -0.20168 24 3PZ -0.15099 0.04270 -0.06270 -0.08587 -0.05672 25 4XX -0.02378 0.39118 0.36432 -0.02453 -0.53654 26 4YY 0.00656 -0.28326 -0.02208 -0.06987 -0.68900 27 4ZZ 0.05696 -0.06606 0.08237 -0.06731 -0.47924 28 4XY -0.13029 -0.09204 -0.02649 -0.02069 0.00374 29 4XZ -0.14240 -0.24826 -0.08587 0.01793 0.00626 30 4YZ 0.03443 -0.01237 0.11550 0.03718 -0.01572 31 3 C 1S -0.00802 0.06248 0.09566 -0.02614 -0.16790 32 2S -0.14988 0.43343 1.36040 0.05453 0.84640 33 2PX 0.04018 -0.14085 0.00496 -0.03444 -0.00018 34 2PY -0.03523 -0.00509 0.12817 -0.01462 -0.01365 35 2PZ 0.02460 0.14570 0.17640 -0.02831 0.01760 36 3S 0.69111 -2.91377 -5.83709 0.44576 0.66210 37 3PX 0.12482 -0.00595 0.64268 0.09767 0.01616 38 3PY 0.35117 -1.25376 -2.84533 0.24064 0.19683 39 3PZ -0.15162 -0.04233 0.06355 -0.08565 -0.05711 40 4XX -0.02327 -0.39157 -0.36455 -0.02483 -0.53678 41 4YY 0.00635 0.28330 0.02205 -0.07016 -0.68883 42 4ZZ 0.05642 0.06647 -0.08217 -0.06765 -0.47917 43 4XY 0.13077 -0.09182 -0.02644 0.02060 -0.00368 44 4XZ -0.14294 0.24779 0.08572 0.01799 0.00626 45 4YZ -0.03455 -0.01231 0.11557 -0.03713 0.01579 46 4 C 1S 0.02354 -0.04343 -0.05416 -0.05780 -0.10953 47 2S 0.13294 -0.16588 -0.18581 0.56793 0.81720 48 2PX 0.04392 -0.01567 -0.10155 -0.00113 -0.01160 49 2PY 0.04073 0.05477 -0.05717 0.03839 0.04008 50 2PZ -0.02478 0.02479 0.08227 -0.01489 0.00882 51 3S -0.57673 2.56635 3.83372 -0.19276 0.04844 52 3PX 0.34496 -1.25666 -1.81033 0.22817 0.12718 53 3PY 0.00572 0.83511 1.28512 -0.01245 -0.06078 54 3PZ -0.08477 0.68458 0.73560 -0.04006 -0.07226 55 4XX -0.12543 -0.04337 0.09289 -0.31857 -0.42521 56 4YY 0.03526 0.13829 -0.09443 -0.25393 -0.42774 57 4ZZ 0.09290 -0.08582 -0.09998 -0.22734 -0.44453 58 4XY -0.03721 0.59316 0.21585 0.00097 0.04247 59 4XZ 0.05330 -0.16875 -0.14912 0.01462 -0.00149 60 4YZ -0.00098 -0.32227 -0.08991 -0.00217 -0.02661 61 5 H 1S 0.02643 -0.30522 -0.12997 0.04823 0.06058 62 2S -0.07373 -0.28956 -0.48753 -0.11501 -0.13918 63 6 H 1S 0.02624 0.30518 0.12981 0.04836 0.06064 64 2S -0.07315 0.28953 0.48743 -0.11426 -0.13816 65 7 C 1S 0.05443 0.02728 0.13251 -0.05640 -0.14226 66 2S -0.09088 0.54646 0.96622 0.55996 0.89919 67 2PX 0.36234 -0.13080 0.27728 0.04864 0.03282 68 2PY -0.11301 0.11400 -0.13216 -0.06377 -0.02429 69 2PZ -0.13152 0.11778 -0.09160 -0.03038 -0.00789 70 3S -1.35279 -2.27740 -7.12908 -0.89690 0.29711 71 3PX 0.63256 -0.30583 0.47568 0.44185 -0.11619 72 3PY -0.23017 0.99086 1.09714 -0.07459 0.04697 73 3PZ -0.45888 -1.23694 -3.06388 -0.31107 -0.08929 74 4XX -0.32965 0.26608 -0.55770 -0.30608 -0.59101 75 4YY 0.22234 -0.37693 0.25306 -0.19840 -0.49169 76 4ZZ 0.17216 -0.06664 0.07103 -0.23513 -0.58555 77 4XY 0.25147 -0.10205 0.16664 -0.04860 0.05383 78 4XZ 0.46285 -0.06508 0.30400 0.04495 0.03266 79 4YZ -0.09915 -0.01797 -0.08128 0.01969 0.02242 80 8 H 1S -0.03253 -0.05192 -0.02808 0.06790 0.06727 81 2S 0.02876 -0.37913 -0.46209 -0.02419 -0.18312 82 9 C 1S 0.05441 -0.02727 -0.13250 -0.05650 -0.14208 83 2S -0.09089 -0.54683 -0.96703 0.56134 0.89516 84 2PX 0.36249 0.13112 -0.27728 0.04883 0.03248 85 2PY 0.11293 0.11405 -0.13223 0.06369 0.02442 86 2PZ -0.13138 -0.11780 0.09159 -0.03041 -0.00772 87 3S -1.35174 2.27690 7.12983 -0.89974 0.31001 88 3PX 0.63285 0.30701 -0.47482 0.44286 -0.11918 89 3PY 0.23014 0.99096 1.09695 0.07406 -0.04484 90 3PZ -0.45837 1.23656 3.06373 -0.31182 -0.08386 91 4XX -0.32943 -0.26630 0.55791 -0.30670 -0.58912 92 4YY 0.22196 0.37708 -0.25288 -0.19906 -0.49005 93 4ZZ 0.17224 0.06681 -0.07093 -0.23568 -0.58409 94 4XY -0.25174 -0.10237 0.16652 0.04859 -0.05392 95 4XZ 0.46302 0.06563 -0.30368 0.04504 0.03244 96 4YZ 0.09929 -0.01790 -0.08124 -0.01975 -0.02231 97 10 H 1S -0.03258 0.05181 0.02795 0.06813 0.06686 98 2S 0.02875 0.37910 0.46198 -0.02438 -0.18195 99 11 H 1S 0.01194 -0.10848 -0.04955 0.01234 0.11113 100 2S 0.10786 -0.10140 -0.56642 0.08373 -0.10535 101 12 H 1S 0.01190 0.10848 0.04960 0.01233 0.11122 102 2S 0.10812 0.10151 0.56647 0.08379 -0.10434 103 13 C 1S -0.00829 0.00093 -0.01034 0.04042 -0.23593 104 2S 0.00805 0.06152 0.20148 -0.31462 1.41717 105 2PX -0.02693 0.01279 0.00466 0.00830 0.00124 106 2PY 0.01793 -0.02125 -0.01718 -0.03409 0.02827 107 2PZ 0.02267 -0.08438 -0.19566 0.00118 0.01337 108 3S 0.01869 0.70599 1.54858 -0.14749 0.70358 109 3PX 0.04175 -0.06458 0.14350 -0.10431 -0.00814 110 3PY -0.04995 -0.02692 0.08047 0.04498 -0.08567 111 3PZ 0.04065 -0.17433 -0.42994 0.00303 0.09858 112 4XX 0.01569 0.00481 -0.08414 0.17973 -0.93989 113 4YY -0.03930 -0.00954 -0.01145 0.16049 -0.80853 114 4ZZ -0.03561 -0.00501 -0.02109 0.16660 -0.90855 115 4XY -0.02685 0.04915 0.06701 -0.00253 0.00250 116 4XZ 0.05602 0.01618 -0.06596 0.03079 -0.00927 117 4YZ -0.00855 0.05331 0.04210 0.01033 0.04343 118 14 H 1S 0.02466 -0.05138 -0.08177 -0.00289 0.08610 119 2S -0.00939 -0.09102 0.01251 -0.01140 -0.24246 120 15 H 1S -0.04698 0.00129 -0.00445 -0.01139 0.09399 121 2S -0.02738 -0.04153 -0.18511 0.08730 -0.24459 122 16 C 1S -0.00826 -0.00090 0.01035 0.04049 -0.23606 123 2S 0.00808 -0.06125 -0.20100 -0.31503 1.41859 124 2PX -0.02692 -0.01270 -0.00451 0.00832 0.00107 125 2PY -0.01802 -0.02135 -0.01728 0.03405 -0.02823 126 2PZ 0.02285 0.08445 0.19566 0.00123 0.01353 127 3S 0.01752 -0.70665 -1.54933 -0.14782 0.70030 128 3PX 0.04186 0.06414 -0.14399 -0.10410 -0.00759 129 3PY 0.04963 -0.02690 0.08052 -0.04477 0.08639 130 3PZ 0.04130 0.17478 0.43038 0.00281 0.10043 131 4XX 0.01583 -0.00466 0.08418 0.17999 -0.94043 132 4YY -0.03900 0.00955 0.01140 0.16076 -0.80936 133 4ZZ -0.03596 0.00478 0.02086 0.16684 -0.90934 134 4XY 0.02680 0.04913 0.06695 0.00249 -0.00241 135 4XZ 0.05602 -0.01611 0.06601 0.03072 -0.00907 136 4YZ 0.00867 0.05342 0.04218 -0.01030 -0.04350 137 17 H 1S 0.02468 0.05134 0.08172 -0.00296 0.08655 138 2S -0.00932 0.09076 -0.01277 -0.01116 -0.24279 139 18 H 1S -0.04695 -0.00123 0.00456 -0.01140 0.09401 140 2S -0.02732 0.04162 0.18528 0.08733 -0.24498 141 19 O 1S -0.01290 0.00948 -0.01381 -0.37167 0.03945 142 2S -0.20587 0.19847 0.70937 -0.40118 0.00229 143 2PX -0.07008 -0.00065 0.04033 -0.05695 0.03476 144 2PY 0.05356 -0.00045 -0.02268 -0.11431 0.02403 145 2PZ 0.03150 0.03394 0.00032 0.00225 -0.01313 146 3S 0.60813 -0.82334 -2.29686 4.56604 -0.38803 147 3PX 1.25463 0.15781 -1.75407 0.29646 0.00981 148 3PY -0.32972 -0.37030 -0.20589 0.90060 -0.02349 149 3PZ -0.66058 -0.42561 0.56527 0.02129 0.01305 150 4XX 0.52309 0.10025 -0.65456 -1.10860 0.19301 151 4YY -0.42187 -0.22544 0.18264 -1.12434 0.12940 152 4ZZ -0.09207 0.13377 0.03646 -1.27225 0.14681 153 4XY 0.53226 0.25009 -0.39274 -0.03145 0.04442 154 4XZ -0.27198 -0.14978 0.21144 -0.10874 -0.05735 155 4YZ -0.32434 -0.24923 0.19764 0.09552 -0.00697 156 20 O 1S -0.01289 -0.00947 0.01385 -0.37121 0.03827 157 2S -0.20581 -0.19886 -0.70956 -0.40063 0.00030 158 2PX -0.07006 0.00059 -0.04035 -0.05686 0.03448 159 2PY -0.05352 -0.00050 -0.02271 0.11411 -0.02354 160 2PZ 0.03151 -0.03390 -0.00028 0.00226 -0.01314 161 3S 0.60795 0.82430 2.29705 4.56048 -0.37162 162 3PX 1.25459 -0.15666 1.75446 0.29554 0.01327 163 3PY 0.32971 -0.37021 -0.20578 -0.89977 0.02106 164 3PZ -0.66067 0.42495 -0.56572 0.02137 0.01222 165 4XX 0.52283 -0.09968 0.65475 -1.10727 0.18984 166 4YY -0.42181 0.22523 -0.18261 -1.12284 0.12563 167 4ZZ -0.09175 -0.13387 -0.03623 -1.27064 0.14263 168 4XY -0.53245 0.24968 -0.39288 0.03162 -0.04493 169 4XZ -0.27214 0.14951 -0.21162 -0.10850 -0.05800 170 4YZ 0.32439 -0.24896 0.19775 -0.09552 0.00708 171 21 C 1S -0.06345 -0.00002 0.00000 -0.12732 0.01717 172 2S 0.04453 -0.00005 -0.00003 1.10440 -0.00023 173 2PX 0.20909 0.00005 0.00004 -0.13366 0.01877 174 2PY 0.00006 -0.38366 0.13164 0.00002 -0.00012 175 2PZ -0.22462 -0.00008 0.00000 0.09618 0.00420 176 3S 1.82133 0.00065 0.00035 -1.93940 -0.07192 177 3PX 0.41622 0.00011 0.00002 -0.60043 -0.08880 178 3PY 0.00008 -0.43930 0.66501 0.00022 -0.00048 179 3PZ -0.37179 -0.00025 -0.00007 0.62019 -0.06229 180 4XX -0.17683 -0.00005 -0.00001 -0.61100 0.04427 181 4YY 0.28905 0.00004 0.00008 -0.46178 0.00743 182 4ZZ -0.09325 0.00006 -0.00003 -0.60093 0.04923 183 4XY 0.00003 -0.32778 0.17208 -0.00002 0.00003 184 4XZ -0.20766 -0.00009 -0.00001 0.05067 0.03034 185 4YZ -0.00003 0.29399 -0.20448 0.00008 -0.00018 186 22 H 1S -0.08963 -0.00005 -0.00002 0.23538 -0.00714 187 2S -0.07191 0.00006 0.00004 -0.09887 0.11168 188 23 H 1S -0.01205 -0.00002 -0.00002 0.22545 -0.02344 189 2S -0.08448 -0.00005 -0.00006 0.00356 -0.02833 181 182 183 184 185 V V V V V Eigenvalues -- 4.18453 4.26442 4.28145 4.41678 4.42831 1 1 C 1S -0.04223 0.25878 -0.18499 0.06826 0.27295 2 2S 0.67721 -1.46971 1.04916 -0.32248 -1.37671 3 2PX 0.02544 -0.06914 0.06352 -0.02251 -0.09329 4 2PY 0.07493 0.04257 -0.04715 0.00018 -0.22340 5 2PZ -0.03495 0.03048 -0.03111 0.00877 0.04336 6 3S -2.24675 -0.81402 0.73055 -0.29422 -1.59486 7 3PX 1.23890 0.21258 -0.16625 0.12383 0.11200 8 3PY 0.97461 0.07963 0.04191 0.03289 0.53563 9 3PZ -0.47037 -0.10827 0.03803 -0.06743 0.00083 10 4XX -0.34109 1.00228 -0.69988 0.26374 0.99186 11 4YY -0.36308 0.91303 -0.65258 0.22594 1.24307 12 4ZZ -0.23222 0.97095 -0.73802 0.22572 1.00893 13 4XY 0.01460 0.01387 0.01692 0.02088 0.01507 14 4XZ 0.05905 -0.00095 0.04819 0.03338 -0.00617 15 4YZ -0.01984 0.00040 0.00343 0.01070 -0.01962 16 2 C 1S -0.07177 -0.00012 0.07220 0.02270 0.14193 17 2S -0.59171 0.01489 -0.54724 -0.08728 -0.11392 18 2PX -0.05129 -0.03286 0.05387 -0.00762 -0.03041 19 2PY 0.04523 0.01583 -0.00989 0.01363 -0.08822 20 2PZ -0.07161 0.02824 0.01010 0.02864 -0.00850 21 3S 3.23430 0.08574 -0.18301 -0.08086 -1.16961 22 3PX -0.34366 0.00863 -0.20066 -0.00580 -0.07092 23 3PY -1.72875 -0.10655 -0.12131 -0.10265 0.72517 24 3PZ 0.15193 0.00192 0.07165 -0.22103 0.09473 25 4XX 0.13829 -0.08407 0.32164 0.02016 0.33747 26 4YY -0.01868 0.00080 0.31367 0.08845 0.35518 27 4ZZ 0.00329 0.02968 0.34302 0.11938 0.32042 28 4XY 0.00979 0.04945 -0.05048 -0.02137 0.05705 29 4XZ -0.00496 0.03736 -0.09268 -0.02022 0.05376 30 4YZ 0.02303 -0.05334 -0.03532 -0.05128 -0.01255 31 3 C 1S 0.07234 -0.00017 0.07218 0.02320 -0.14185 32 2S 0.58845 0.01405 -0.54917 -0.08847 0.11354 33 2PX 0.05133 -0.03288 0.05391 -0.00767 0.03038 34 2PY 0.04523 -0.01587 0.00983 -0.01336 -0.08827 35 2PZ 0.07158 0.02816 0.00988 0.02852 0.00857 36 3S -3.23590 0.08922 -0.17630 -0.08328 1.16926 37 3PX 0.34316 0.00830 -0.20133 -0.00597 0.07113 38 3PY -1.72866 0.10854 0.12530 0.10148 0.72556 39 3PZ -0.15126 0.00212 0.07192 -0.22060 -0.09485 40 4XX -0.13641 -0.08383 0.32254 0.02180 -0.33726 41 4YY 0.02111 0.00092 0.31409 0.08993 -0.35485 42 4ZZ -0.00136 0.02987 0.34342 0.12068 -0.32005 43 4XY 0.00987 -0.04944 0.05056 0.02132 0.05713 44 4XZ 0.00478 0.03730 -0.09272 -0.02015 -0.05380 45 4YZ 0.02308 0.05329 0.03522 0.05119 -0.01234 46 4 C 1S 0.04246 0.25873 -0.18514 0.06879 -0.27279 47 2S -0.67892 -1.46876 1.05141 -0.32458 1.37595 48 2PX -0.02550 -0.06914 0.06353 -0.02274 0.09332 49 2PY 0.07489 -0.04266 0.04691 0.00024 -0.22340 50 2PZ 0.03465 0.03045 -0.03113 0.00887 -0.04311 51 3S 2.24699 -0.81703 0.72448 -0.29913 1.59426 52 3PX -1.23902 0.21429 -0.16252 0.12515 -0.11175 53 3PY 0.97457 -0.08119 -0.04528 -0.03540 0.53544 54 3PZ 0.47012 -0.10892 0.03623 -0.06786 -0.00145 55 4XX 0.34212 1.00177 -0.70103 0.26538 -0.99118 56 4YY 0.36396 0.91251 -0.65391 0.22806 -1.24254 57 4ZZ 0.23294 0.97071 -0.73879 0.22767 -1.00846 58 4XY 0.01428 -0.01378 -0.01699 -0.02089 0.01506 59 4XZ -0.05881 -0.00088 0.04844 0.03349 0.00631 60 4YZ -0.02003 -0.00021 -0.00352 -0.01058 -0.01946 61 5 H 1S -0.02224 -0.13595 0.07468 -0.03451 -0.11746 62 2S -0.46728 0.12163 -0.12083 -0.00167 0.13948 63 6 H 1S 0.02201 -0.13595 0.07463 -0.03472 0.11735 64 2S 0.46733 0.12086 -0.12273 -0.00218 -0.13960 65 7 C 1S -0.05666 -0.00279 0.22186 0.18505 0.05742 66 2S 1.31034 0.08114 -1.00253 -0.91494 -0.36997 67 2PX 0.11009 -0.00753 -0.02088 0.00654 0.03681 68 2PY 0.03957 -0.03452 -0.02492 -0.03101 -0.01735 69 2PZ -0.06089 0.02270 0.05870 0.06361 0.00923 70 3S -4.33439 -0.12620 -0.81681 -1.17752 -0.38441 71 3PX 0.97450 0.27383 -0.18718 0.16865 0.82386 72 3PY 0.73225 0.07224 0.14234 -0.05350 -0.10655 73 3PZ -1.81456 -0.24840 -0.16800 -0.31731 -0.19714 74 4XX -0.61669 -0.01827 0.81744 0.75719 0.23786 75 4YY -0.52965 -0.02296 0.70735 0.63772 0.23884 76 4ZZ -0.46761 -0.04487 0.83303 0.70008 0.23173 77 4XY -0.03016 -0.01267 -0.04140 -0.03829 -0.07134 78 4XZ 0.06350 0.04647 -0.02837 -0.02216 -0.00580 79 4YZ 0.03028 -0.00477 -0.00912 -0.01324 -0.02566 80 8 H 1S 0.13198 -0.02635 -0.09648 -0.05835 -0.03431 81 2S -0.38312 -0.08725 0.12866 0.10226 0.06725 82 9 C 1S 0.05745 -0.00279 0.22177 0.18529 -0.05690 83 2S -1.31472 0.08192 -1.00021 -0.91595 0.36729 84 2PX -0.11023 -0.00747 -0.02072 0.00668 -0.03678 85 2PY 0.03961 0.03451 0.02488 0.03108 -0.01724 86 2PZ 0.06105 0.02266 0.05859 0.06361 -0.00904 87 3S 4.33075 -0.13057 -0.82480 -1.18114 0.38132 88 3PX -0.97305 0.27494 -0.18555 0.17171 -0.82306 89 3PY 0.73214 -0.07290 -0.14382 0.05328 -0.10652 90 3PZ 1.81352 -0.25034 -0.17172 -0.31867 0.19603 91 4XX 0.61983 -0.01863 0.81633 0.75792 -0.23566 92 4YY 0.53234 -0.02316 0.70641 0.63857 -0.23702 93 4ZZ 0.47071 -0.04509 0.83220 0.70089 -0.22977 94 4XY -0.02991 0.01271 0.04147 0.03854 -0.07120 95 4XZ -0.06346 0.04653 -0.02830 -0.02216 0.00573 96 4YZ 0.03038 0.00474 0.00910 0.01333 -0.02561 97 10 H 1S -0.13236 -0.02627 -0.09632 -0.05841 0.03410 98 2S 0.38368 -0.08764 0.12783 0.10234 -0.06703 99 11 H 1S -0.03712 0.00126 -0.02166 0.00405 0.06173 100 2S -0.36788 0.04424 0.12156 0.08755 0.13837 101 12 H 1S 0.03677 0.00121 -0.02173 0.00421 -0.06172 102 2S 0.36859 0.04377 0.12060 0.08762 -0.13804 103 13 C 1S 0.02939 -0.14236 -0.08198 -0.19634 -0.16043 104 2S -0.35936 0.67291 0.51402 0.82142 1.04514 105 2PX 0.06037 -0.02781 0.02406 0.03154 0.03817 106 2PY 0.00537 -0.00978 0.01820 -0.02925 -0.05380 107 2PZ -0.06291 0.04686 0.03515 0.06798 0.04582 108 3S 1.17499 0.58112 0.25583 1.11716 0.31874 109 3PX -0.24585 0.11777 -0.12521 -0.16207 -0.33078 110 3PY 0.23057 0.02414 -0.01826 -0.03170 -0.11637 111 3PZ -0.61571 -0.09601 0.04936 -0.22260 0.23850 112 4XX 0.12214 -0.52766 -0.32190 -0.71491 -0.66587 113 4YY 0.19752 -0.46448 -0.28607 -0.62226 -0.72761 114 4ZZ 0.21057 -0.52512 -0.38655 -0.70574 -0.63316 115 4XY 0.01213 -0.00892 -0.00851 0.00890 -0.01098 116 4XZ -0.06605 -0.01770 0.04224 0.02072 -0.01885 117 4YZ -0.01443 -0.00951 -0.02477 -0.00166 0.04472 118 14 H 1S -0.15508 0.04580 0.02759 0.03410 0.00381 119 2S 0.06693 -0.03451 -0.16212 -0.29541 -0.28104 120 15 H 1S 0.00672 0.02018 0.03297 0.04161 0.11470 121 2S 0.13934 -0.14886 -0.02937 -0.07523 -0.12256 122 16 C 1S -0.02893 -0.14229 -0.08211 -0.19710 0.15988 123 2S 0.35671 0.67225 0.51464 0.82607 -1.04270 124 2PX -0.06024 -0.02775 0.02422 0.03166 -0.03808 125 2PY 0.00542 0.00977 -0.01814 0.02949 -0.05372 126 2PZ 0.06297 0.04679 0.03497 0.06810 -0.04560 127 3S -1.17669 0.58231 0.25903 1.12043 -0.31595 128 3PX 0.24535 0.11756 -0.12606 -0.16279 0.33003 129 3PY 0.23022 -0.02446 0.01789 0.03178 -0.11643 130 3PZ 0.61564 -0.09676 0.04833 -0.22203 -0.23896 131 4XX -0.12026 -0.52740 -0.32241 -0.71796 0.66383 132 4YY -0.19597 -0.46408 -0.28661 -0.62566 0.72585 133 4ZZ -0.20903 -0.52471 -0.38686 -0.70861 0.63109 134 4XY 0.01212 0.00893 0.00852 -0.00885 -0.01096 135 4XZ 0.06619 -0.01777 0.04211 0.02063 0.01897 136 4YZ -0.01426 0.00952 0.02474 0.00152 0.04469 137 17 H 1S 0.15489 0.04563 0.02732 0.03413 -0.00369 138 2S -0.06675 -0.03440 -0.16242 -0.29641 0.28004 139 18 H 1S -0.00687 0.02016 0.03307 0.04194 -0.11454 140 2S -0.13855 -0.14869 -0.02922 -0.07598 0.12240 141 19 O 1S 0.38844 -0.02470 0.04737 -0.18665 0.15390 142 2S 0.66203 -0.14513 0.01283 -0.21455 0.24809 143 2PX 0.09412 -0.02595 -0.03497 -0.04228 0.06257 144 2PY 0.16306 0.01471 0.02304 -0.09814 0.07017 145 2PZ 0.00546 0.02232 0.01733 -0.00893 -0.01027 146 3S -5.41463 0.50758 -0.56723 2.62217 -2.08793 147 3PX -1.14892 0.09045 -0.09375 0.18503 -0.30473 148 3PY -0.80427 0.23440 0.01324 0.36994 -0.26850 149 3PZ 0.26561 0.00366 0.09360 0.05286 0.08943 150 4XX 1.03994 -0.04927 0.05550 -0.67380 0.49259 151 4YY 1.24168 0.07089 0.31134 -0.67035 0.49970 152 4ZZ 1.37844 -0.09945 0.12713 -0.65430 0.53605 153 4XY -0.16644 -0.07283 -0.12614 0.05093 -0.01253 154 4XZ 0.20749 -0.05778 0.04071 0.09212 0.02614 155 4YZ 0.03166 0.09921 0.10182 -0.03606 -0.01244 156 20 O 1S -0.38905 -0.02433 0.04799 -0.18599 -0.15450 157 2S -0.66291 -0.14446 0.01403 -0.21344 -0.24882 158 2PX -0.09440 -0.02585 -0.03481 -0.04201 -0.06270 159 2PY 0.16327 -0.01486 -0.02331 0.09784 0.07048 160 2PZ -0.00531 0.02232 0.01735 -0.00894 0.01026 161 3S 5.42276 0.50218 -0.57635 2.61307 2.09643 162 3PX 1.14939 0.08927 -0.09582 0.18352 0.30528 163 3PY -0.80597 -0.23365 -0.01187 -0.36873 -0.26979 164 3PZ -0.26578 0.00388 0.09401 0.05317 -0.08932 165 4XX -1.04218 -0.04823 0.05712 -0.67176 -0.49475 166 4YY -1.24319 0.07212 0.31335 -0.66822 -0.50182 167 4ZZ -1.38060 -0.09814 0.12930 -0.65199 -0.53816 168 4XY -0.16602 0.07299 0.12643 -0.05084 -0.01268 169 4XZ -0.20747 -0.05761 0.04106 0.09226 -0.02587 170 4YZ 0.03135 -0.09920 -0.10184 0.03607 -0.01233 171 21 C 1S -0.00038 -0.27961 -0.26250 0.27098 0.00040 172 2S 0.00220 1.66401 1.37803 -1.49112 -0.00213 173 2PX -0.00020 -0.09029 -0.08125 0.04309 0.00006 174 2PY -0.08548 0.00003 0.00008 0.00007 -0.03099 175 2PZ 0.00016 0.09088 0.06458 -0.00441 0.00001 176 3S -0.00008 0.93640 1.42727 -2.36299 -0.00373 177 3PX -0.00034 -0.11331 0.15946 -0.34448 -0.00060 178 3PY -0.31982 0.00014 0.00024 0.00041 -0.21713 179 3PZ 0.00045 0.08864 -0.03186 0.11638 0.00015 180 4XX -0.00147 -1.09596 -0.95753 1.07042 0.00155 181 4YY -0.00143 -1.18568 -1.10866 1.18128 0.00173 182 4ZZ -0.00155 -1.11721 -1.00608 1.00310 0.00144 183 4XY 0.02209 -0.00002 -0.00001 0.00001 -0.00492 184 4XZ 0.00001 0.04966 0.00309 -0.02953 -0.00004 185 4YZ -0.11621 0.00005 0.00008 0.00010 -0.03408 186 22 H 1S 0.00026 0.10995 0.04717 0.04900 0.00010 187 2S -0.00050 -0.30593 -0.31413 0.42639 0.00070 188 23 H 1S 0.00024 0.08680 0.05396 -0.01202 0.00000 189 2S -0.00028 -0.29712 -0.25240 0.28902 0.00041 186 187 188 189 V V V V Eigenvalues -- 4.55715 4.56498 4.70944 5.02846 1 1 C 1S 0.01784 0.24924 -0.02572 -0.04477 2 2S -0.17643 -0.94218 0.19147 0.08925 3 2PX -0.03161 -0.09800 -0.00776 -0.04514 4 2PY 0.02174 -0.16096 0.01147 -0.00806 5 2PZ 0.01363 0.04482 -0.01791 0.04871 6 3S -0.41802 -3.61596 0.70035 3.83944 7 3PX 0.12259 1.09809 -0.28583 -1.64829 8 3PY -0.05453 1.27479 0.05363 -1.13859 9 3PZ -0.06955 -0.55925 0.11556 0.79429 10 4XX 0.16222 0.85334 -0.10870 -0.17522 11 4YY 0.07472 1.06703 -0.16826 -0.11484 12 4ZZ 0.10604 0.82779 -0.13268 -0.12241 13 4XY -0.08709 -0.04951 0.07405 0.06283 14 4XZ -0.02763 0.00093 0.07014 -0.00705 15 4YZ 0.04730 0.03949 -0.00466 -0.04261 16 2 C 1S -0.31991 -0.07548 0.18598 0.45069 17 2S 1.59842 0.12548 -0.66358 -0.48945 18 2PX 0.02161 0.03976 -0.05091 0.03538 19 2PY 0.07986 0.05900 -0.10244 -0.25092 20 2PZ -0.00634 -0.02660 -0.04619 0.09273 21 3S 2.52048 1.09816 -1.40296 -8.01794 22 3PX -0.20040 -0.00362 -0.34785 0.62202 23 3PY -0.25873 -0.69775 0.46703 3.18303 24 3PZ 0.10345 -0.12417 -0.12268 -0.14601 25 4XX -1.24176 -0.28491 0.63924 1.21349 26 4YY -1.19936 -0.23282 0.62224 1.25282 27 4ZZ -1.25835 -0.11732 0.68506 1.27620 28 4XY 0.00023 0.05746 -0.01879 -0.00664 29 4XZ -0.02889 0.07660 -0.08270 0.03295 30 4YZ -0.01204 -0.04831 -0.05770 0.01175 31 3 C 1S -0.31970 0.07620 -0.18598 -0.45072 32 2S 1.59777 -0.12897 0.66368 0.48948 33 2PX 0.02153 -0.03981 0.05091 -0.03541 34 2PY -0.07971 0.05921 -0.10244 -0.25092 35 2PZ -0.00631 0.02657 0.04618 -0.09273 36 3S 2.51832 -1.10390 1.40288 8.01841 37 3PX -0.20056 0.00451 0.34802 -0.62199 38 3PY 0.25748 -0.69860 0.46690 3.18319 39 3PZ 0.10366 0.12493 0.12280 0.14560 40 4XX -1.24086 0.28777 -0.63934 -1.21355 41 4YY -1.19865 0.23547 -0.62228 -1.25290 42 4ZZ -1.25791 0.11999 -0.68507 -1.27629 43 4XY -0.00008 0.05743 -0.01880 -0.00664 44 4XZ -0.02906 -0.07641 0.08271 -0.03296 45 4YZ 0.01190 -0.04837 -0.05769 0.01176 46 4 C 1S 0.01724 -0.24923 0.02583 0.04472 47 2S -0.17392 0.94239 -0.19188 -0.08912 48 2PX -0.03140 0.09808 0.00770 0.04528 49 2PY -0.02214 -0.16094 0.01148 -0.00806 50 2PZ 0.01349 -0.04477 0.01792 -0.04850 51 3S -0.41023 3.61666 -0.70086 -3.83916 52 3PX 0.12058 -1.09857 0.28597 1.64834 53 3PY 0.05699 1.27486 0.05356 -1.13875 54 3PZ -0.06817 0.55876 -0.11554 -0.79367 55 4XX 0.16012 -0.85343 0.10912 0.17489 56 4YY 0.07202 -1.06703 0.16858 0.11469 57 4ZZ 0.10395 -0.82799 0.13307 0.12242 58 4XY 0.08699 -0.04972 0.07402 0.06294 59 4XZ -0.02756 -0.00079 -0.07018 0.00691 60 4YZ -0.04716 0.03964 -0.00467 -0.04242 61 5 H 1S 0.03429 -0.13019 -0.00595 0.04652 62 2S 0.00444 -0.22901 -0.00242 0.44790 63 6 H 1S 0.03459 0.13010 0.00585 -0.04645 64 2S 0.00470 0.22912 0.00258 -0.44795 65 7 C 1S 0.16787 -0.11675 0.31380 -0.27803 66 2S -0.75436 0.57973 -0.92536 0.20874 67 2PX -0.00923 -0.03626 0.05369 0.02926 68 2PY -0.01536 0.01105 -0.02813 -0.01364 69 2PZ 0.05874 0.00191 0.12604 -0.04277 70 3S -1.33108 0.54016 -3.68094 7.61703 71 3PX -0.11959 0.15382 0.30954 0.24363 72 3PY -0.04216 -0.09256 0.82814 -1.41304 73 3PZ -0.27885 -0.48469 -0.98701 2.36424 74 4XX 0.69182 -0.43145 0.99652 -0.68361 75 4YY 0.53761 -0.48501 1.10006 -0.76898 76 4ZZ 0.66549 -0.45244 1.00392 -0.73038 77 4XY 0.05656 -0.00534 -0.03728 -0.05583 78 4XZ 0.05863 0.01695 -0.04234 -0.07564 79 4YZ 0.04204 0.01332 0.02305 -0.08539 80 8 H 1S -0.03700 -0.04431 -0.02951 -0.07069 81 2S 0.14089 -0.27416 0.01790 0.19627 82 9 C 1S 0.16812 0.11595 -0.31383 0.27820 83 2S -0.75538 -0.57656 0.92539 -0.20913 84 2PX -0.00916 0.03622 -0.05368 -0.02922 85 2PY 0.01539 0.01090 -0.02815 -0.01357 86 2PZ 0.05874 -0.00216 -0.12606 0.04279 87 3S -1.33292 -0.53429 3.68143 -7.61805 88 3PX -0.11974 -0.15270 -0.30961 -0.24437 89 3PY 0.04189 -0.09260 0.82805 -1.41304 90 3PZ -0.27827 0.48577 0.98722 -2.36430 91 4XX 0.69258 0.42841 -0.99662 0.68417 92 4YY 0.53860 0.48247 -1.10016 0.76949 93 4ZZ 0.66643 0.44942 -1.00402 0.73098 94 4XY -0.05657 -0.00529 -0.03727 -0.05576 95 4XZ 0.05859 -0.01699 0.04235 0.07553 96 4YZ -0.04202 0.01343 0.02302 -0.08542 97 10 H 1S -0.03692 0.04447 0.02952 0.07069 98 2S 0.14138 0.27356 -0.01791 -0.19608 99 11 H 1S 0.02572 -0.05933 0.04800 0.06367 100 2S -0.30055 -0.12831 -0.03797 0.31309 101 12 H 1S 0.02585 0.05925 -0.04799 -0.06367 102 2S -0.30038 0.12886 0.03792 -0.31311 103 13 C 1S 0.09633 0.27614 0.21697 0.01111 104 2S -0.49483 -1.20911 -0.73188 -0.03189 105 2PX 0.00422 0.02847 -0.01814 -0.00474 106 2PY -0.00682 0.05026 0.01395 -0.00977 107 2PZ -0.01651 -0.09357 -0.04926 0.17023 108 3S -1.02696 -2.10150 -2.89821 -2.59853 109 3PX -0.01878 -0.33329 0.26459 -0.15887 110 3PY 0.12665 -0.36245 -0.55708 -0.11022 111 3PZ 0.21945 0.10864 0.46296 0.89061 112 4XX 0.36071 0.96179 0.66128 0.00319 113 4YY 0.31677 1.12138 0.82473 0.02158 114 4ZZ 0.46352 0.95829 0.75815 0.05732 115 4XY -0.01888 -0.01971 0.02437 -0.03710 116 4XZ 0.00148 0.02304 -0.03960 0.02306 117 4YZ 0.07741 0.02842 0.09512 0.05871 118 14 H 1S 0.01667 -0.02722 0.08136 0.12240 119 2S 0.09652 0.13294 0.32723 -0.02455 120 15 H 1S -0.00112 0.03984 0.05242 0.09007 121 2S 0.14320 0.34457 0.07187 0.14788 122 16 C 1S 0.09569 -0.27597 -0.21700 -0.01122 123 2S -0.49200 1.20894 0.73195 0.03209 124 2PX 0.00416 -0.02843 0.01813 0.00461 125 2PY 0.00694 0.05015 0.01396 -0.00971 126 2PZ -0.01629 0.09345 0.04927 -0.17016 127 3S -1.02202 2.10110 2.89834 2.59919 128 3PX -0.01800 0.33300 -0.26471 0.15920 129 3PY -0.12753 -0.36233 -0.55708 -0.11033 130 3PZ 0.21915 -0.10839 -0.46295 -0.89086 131 4XX 0.35847 -0.96125 -0.66137 -0.00355 132 4YY 0.31416 -1.12088 -0.82483 -0.02187 133 4ZZ 0.46130 -0.95805 -0.75824 -0.05758 134 4XY 0.01881 -0.01985 0.02435 -0.03704 135 4XZ 0.00146 -0.02301 0.03959 -0.02306 136 4YZ -0.07736 0.02860 0.09514 0.05867 137 17 H 1S 0.01676 0.02711 -0.08135 -0.12231 138 2S 0.09622 -0.13287 -0.32716 0.02468 139 18 H 1S -0.00122 -0.03983 -0.05244 -0.09014 140 2S 0.14243 -0.34459 -0.07191 -0.14809 141 19 O 1S 0.00383 -0.03304 0.10253 -0.11480 142 2S 0.02108 -0.02133 0.19923 -0.32952 143 2PX -0.00735 -0.02194 0.04991 -0.02106 144 2PY -0.00730 -0.03195 0.03688 -0.03673 145 2PZ 0.01951 -0.00805 -0.01066 -0.00901 146 3S -0.01456 0.28997 -1.87062 2.60414 147 3PX 0.01452 -0.07685 -0.36834 0.74983 148 3PY -0.01473 0.08456 -0.21654 0.38316 149 3PZ -0.07157 0.05497 0.01626 -0.07050 150 4XX -0.05326 -0.16309 0.36034 -0.30395 151 4YY 0.06849 -0.10982 0.34050 -0.34744 152 4ZZ -0.01175 -0.10684 0.35487 -0.39422 153 4XY -0.03406 -0.03006 0.03511 0.03752 154 4XZ 0.01835 0.02279 -0.08442 0.00973 155 4YZ 0.03379 0.02633 -0.02384 0.03557 156 20 O 1S 0.00393 0.03312 -0.10249 0.11490 157 2S 0.02122 0.02141 -0.19912 0.32976 158 2PX -0.00729 0.02201 -0.04990 0.02107 159 2PY 0.00722 -0.03204 0.03685 -0.03674 160 2PZ 0.01953 0.00803 0.01069 0.00899 161 3S -0.01577 -0.29149 1.86979 -2.60569 162 3PX 0.01449 0.07682 0.36826 -0.75012 163 3PY 0.01500 0.08486 -0.21637 0.38339 164 3PZ -0.07162 -0.05511 -0.01639 0.07076 165 4XX -0.05286 0.16370 -0.36018 0.30412 166 4YY 0.06882 0.10992 -0.34034 0.34777 167 4ZZ -0.01142 0.10726 -0.35473 0.39451 168 4XY 0.03402 -0.03016 0.03511 0.03758 169 4XZ 0.01835 -0.02300 0.08442 -0.00963 170 4YZ -0.03374 0.02645 -0.02382 0.03553 171 21 C 1S -0.06664 -0.00002 -0.00002 -0.00001 172 2S 0.10907 0.00037 0.00007 -0.00003 173 2PX -0.05203 0.00004 0.00000 0.00000 174 2PY 0.00004 0.03164 -0.03412 0.09001 175 2PZ -0.00436 -0.00001 -0.00001 -0.00001 176 3S 0.70515 0.00014 0.00039 0.00036 177 3PX 0.35549 -0.00019 0.00008 0.00020 178 3PY 0.00013 0.13180 -0.12147 0.01916 179 3PZ 0.07103 -0.00006 -0.00004 0.00000 180 4XX -0.17259 -0.00020 -0.00008 0.00000 181 4YY -0.22118 -0.00011 -0.00007 -0.00007 182 4ZZ -0.20248 -0.00010 -0.00008 -0.00003 183 4XY 0.00002 0.02084 -0.00159 0.01855 184 4XZ -0.03394 0.00005 -0.00001 0.00000 185 4YZ 0.00000 -0.00009 -0.02667 0.03223 186 22 H 1S -0.04757 0.00000 -0.00001 -0.00002 187 2S -0.19492 0.00003 -0.00009 -0.00007 188 23 H 1S 0.02275 -0.00001 -0.00001 -0.00001 189 2S 0.04866 -0.00012 -0.00003 0.00004 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05400 2 2S -0.06268 0.32459 3 2PX -0.00303 -0.00030 0.39153 4 2PY 0.00246 -0.00474 0.00663 0.42446 5 2PZ 0.00139 0.00182 -0.02662 -0.00412 0.35112 6 3S -0.17256 0.26702 0.00484 0.02191 -0.00608 7 3PX 0.00392 0.00382 0.15698 -0.00983 0.03954 8 3PY -0.00389 0.02322 -0.01833 0.13337 0.00405 9 3PZ -0.00138 -0.00153 0.04070 0.00279 0.21653 10 4XX -0.01716 -0.00314 -0.00114 0.01405 -0.00029 11 4YY -0.01789 -0.00074 0.00435 -0.01045 -0.00193 12 4ZZ -0.01233 -0.01296 -0.00018 0.00345 0.00091 13 4XY -0.00246 0.00482 0.01189 0.00403 -0.01228 14 4XZ 0.00354 -0.00720 -0.00019 -0.00812 -0.00096 15 4YZ 0.00116 -0.00237 -0.01234 -0.00198 -0.00677 16 2 C 1S 0.01179 -0.02285 0.05018 -0.02567 -0.02581 17 2S -0.01945 0.03534 -0.09958 0.05671 0.05227 18 2PX -0.05693 0.11871 -0.20245 0.12426 0.12639 19 2PY 0.02739 -0.05231 0.09732 -0.05171 -0.05111 20 2PZ 0.02804 -0.06077 0.12443 -0.06152 -0.01389 21 3S -0.00547 0.01790 -0.11600 0.03047 0.05825 22 3PX -0.01240 0.03107 -0.07993 0.06393 0.05457 23 3PY 0.01089 -0.02311 0.04496 -0.00696 -0.02272 24 3PZ 0.00566 -0.01566 0.04486 -0.03055 -0.00941 25 4XX -0.00373 0.00682 0.00322 0.00627 0.00705 26 4YY 0.00122 -0.00247 0.00162 -0.00912 -0.00077 27 4ZZ 0.00084 -0.00238 0.00129 0.00014 -0.00931 28 4XY 0.00385 -0.00746 0.00771 0.00294 -0.00630 29 4XZ 0.00407 -0.00784 0.00830 -0.00580 0.00294 30 4YZ -0.00205 0.00403 -0.00653 -0.00130 -0.00095 31 3 C 1S -0.00327 0.00742 -0.00497 -0.01014 0.00207 32 2S 0.00880 -0.01835 0.01241 0.03037 -0.00735 33 2PX 0.00949 -0.02787 0.00600 0.03379 -0.02109 34 2PY 0.01218 -0.02664 0.00699 0.03438 -0.00300 35 2PZ -0.00501 0.01503 -0.02590 -0.01562 -0.03045 36 3S 0.00314 -0.01258 0.04368 0.02194 -0.00284 37 3PX 0.00762 -0.01724 0.01550 0.03568 -0.01537 38 3PY 0.00225 -0.00833 0.00748 -0.00191 0.00714 39 3PZ -0.00436 0.00990 -0.02580 -0.01588 -0.01921 40 4XX 0.00051 -0.00115 0.00462 0.00155 0.00778 41 4YY -0.00150 0.00352 -0.00149 -0.00691 0.00065 42 4ZZ 0.00046 -0.00086 -0.00316 0.00174 -0.00844 43 4XY -0.00120 0.00225 -0.00071 -0.00607 0.00143 44 4XZ -0.00020 0.00064 0.00325 -0.00013 0.00652 45 4YZ 0.00062 -0.00107 0.00114 0.00301 0.00094 46 4 C 1S 0.02004 -0.03975 -0.00145 0.08536 0.00056 47 2S -0.03975 0.06837 0.00859 -0.17105 -0.00168 48 2PX -0.00140 0.00848 0.08621 -0.01061 0.11418 49 2PY -0.08536 0.17104 0.01067 -0.31045 -0.00471 50 2PZ 0.00067 -0.00195 0.11408 0.00491 0.26099 51 3S -0.00002 0.02930 -0.01888 -0.13143 -0.00473 52 3PX -0.00379 0.00251 0.06670 -0.01792 0.08342 53 3PY -0.01109 0.04106 -0.00197 -0.08629 0.00114 54 3PZ 0.00151 0.00106 0.07719 0.00808 0.18313 55 4XX 0.00335 -0.00751 0.00077 0.01102 0.00038 56 4YY -0.00582 0.01031 -0.00086 -0.00475 0.00064 57 4ZZ 0.00254 -0.00552 0.00057 0.00800 -0.00129 58 4XY -0.00028 0.00004 0.01440 0.00083 0.00007 59 4XZ -0.00066 0.00155 0.00064 -0.00250 0.00026 60 4YZ 0.00017 -0.00002 0.00009 -0.00036 0.01440 61 5 H 1S -0.06269 0.11750 0.19271 0.15416 -0.09472 62 2S -0.01614 0.03036 0.17600 0.12997 -0.08532 63 6 H 1S 0.01320 -0.02667 -0.01735 0.04298 0.00896 64 2S 0.01604 -0.02654 -0.04737 0.07787 0.02240 65 7 C 1S -0.00387 0.00647 -0.01410 0.00316 -0.00120 66 2S 0.00749 -0.01576 0.03432 -0.00844 0.00310 67 2PX 0.00791 -0.02331 0.02223 -0.00391 -0.01248 68 2PY 0.00302 -0.00674 0.01232 -0.00287 -0.00167 69 2PZ 0.00383 -0.00614 0.01802 -0.00390 -0.01683 70 3S 0.01285 -0.02410 0.07865 -0.00463 0.03084 71 3PX 0.00782 -0.00828 -0.00099 0.00084 -0.01745 72 3PY 0.00255 -0.00763 0.02022 -0.00389 0.01102 73 3PZ 0.00156 -0.00811 0.03153 0.01145 -0.00384 74 4XX -0.00213 0.00447 -0.01152 0.00425 -0.00014 75 4YY 0.00031 -0.00125 0.00414 -0.00160 0.00133 76 4ZZ 0.00035 -0.00153 0.00456 -0.00060 0.00092 77 4XY 0.00040 -0.00096 0.00141 -0.00092 -0.00156 78 4XZ 0.00116 -0.00243 0.00354 -0.00090 0.00047 79 4YZ -0.00003 -0.00016 0.00011 -0.00092 -0.00227 80 8 H 1S 0.00187 -0.00541 0.01393 -0.00130 0.01523 81 2S 0.00089 -0.00407 0.00962 0.00843 0.00003 82 9 C 1S -0.00172 0.00303 -0.01049 -0.00238 -0.01215 83 2S 0.00268 -0.00473 0.02354 0.00465 0.03159 84 2PX 0.00574 -0.01048 0.03002 0.01225 0.03351 85 2PY 0.00364 -0.00880 0.00945 -0.00625 -0.01930 86 2PZ 0.00122 -0.00002 0.01249 0.00465 0.02166 87 3S 0.00726 -0.01251 0.04052 0.01429 0.05424 88 3PX 0.00143 -0.00527 0.00619 0.00617 -0.00361 89 3PY 0.00291 -0.00779 -0.00075 -0.00137 -0.02885 90 3PZ 0.00414 -0.00345 0.00369 0.01527 0.01508 91 4XX 0.00017 -0.00055 -0.00210 0.00172 -0.00293 92 4YY -0.00014 0.00042 0.00138 -0.00155 0.00187 93 4ZZ -0.00016 0.00031 -0.00027 0.00047 0.00038 94 4XY 0.00002 -0.00050 -0.00068 -0.00005 -0.00192 95 4XZ 0.00045 -0.00054 0.00222 0.00087 0.00297 96 4YZ 0.00028 -0.00057 0.00082 0.00057 0.00009 97 10 H 1S -0.00019 0.00004 -0.00120 0.00139 0.00246 98 2S 0.00091 -0.00173 -0.01304 0.00765 -0.02106 99 11 H 1S -0.00791 0.01668 -0.00139 -0.02922 0.00044 100 2S -0.01080 0.02234 -0.00875 -0.05350 0.00566 101 12 H 1S 0.00910 -0.01805 0.01758 -0.03300 -0.00978 102 2S 0.00921 -0.01745 0.02832 -0.06006 -0.01614 103 13 C 1S -0.00193 0.00374 0.00201 -0.00189 0.01492 104 2S 0.00376 -0.00606 -0.00743 0.00445 -0.03351 105 2PX 0.00121 -0.00330 -0.00821 0.00492 -0.02148 106 2PY 0.00363 -0.00793 0.01997 -0.00791 0.00087 107 2PZ -0.00522 0.00787 0.01626 -0.01290 0.05385 108 3S 0.00691 -0.01565 -0.01084 0.01110 -0.07491 109 3PX -0.00122 -0.00015 0.00261 -0.00515 -0.00649 110 3PY 0.00240 -0.00683 0.02234 -0.00422 0.01077 111 3PZ -0.00349 0.00576 0.00854 -0.01263 0.03014 112 4XX -0.00033 0.00050 0.00082 -0.00004 0.00329 113 4YY -0.00017 0.00027 -0.00054 -0.00136 -0.00210 114 4ZZ 0.00045 -0.00070 -0.00036 0.00222 -0.00031 115 4XY -0.00002 -0.00022 0.00098 -0.00105 0.00103 116 4XZ -0.00006 0.00023 -0.00117 -0.00039 -0.00317 117 4YZ -0.00019 0.00085 -0.00135 -0.00023 -0.00109 118 14 H 1S -0.00038 -0.00005 0.00897 -0.00157 0.02115 119 2S 0.00017 -0.00287 0.02541 -0.00372 0.04046 120 15 H 1S -0.00054 0.00087 -0.00570 0.00267 -0.00375 121 2S -0.00085 0.00172 0.00197 0.00750 0.01753 122 16 C 1S -0.00289 0.00498 -0.00430 0.00188 0.01067 123 2S 0.00454 -0.01388 0.01180 -0.00464 -0.02718 124 2PX 0.00707 -0.01962 0.01282 -0.00866 -0.01205 125 2PY 0.00106 -0.00355 0.00216 0.00164 -0.00292 126 2PZ -0.00893 0.02428 -0.03449 0.00612 0.01230 127 3S 0.01137 -0.01694 0.01035 0.00008 -0.06667 128 3PX 0.00703 -0.01002 0.00471 -0.01358 0.00369 129 3PY 0.00125 -0.00672 0.00339 -0.00031 -0.02336 130 3PZ -0.00879 0.01582 -0.03197 -0.00332 0.01009 131 4XX -0.00108 0.00178 -0.00118 0.00098 0.00227 132 4YY 0.00024 -0.00102 0.00137 -0.00133 -0.00356 133 4ZZ -0.00041 0.00034 -0.00222 0.00212 0.00207 134 4XY 0.00022 -0.00064 0.00005 0.00033 -0.00018 135 4XZ 0.00167 -0.00393 0.00592 -0.00294 -0.00763 136 4YZ -0.00023 0.00088 -0.00283 0.00131 -0.00074 137 17 H 1S -0.00777 0.01914 -0.02529 0.01288 0.01603 138 2S -0.01015 0.02791 -0.03859 0.01837 0.05536 139 18 H 1S 0.00363 -0.01011 0.00548 -0.00453 -0.01994 140 2S 0.00399 -0.00996 0.02048 0.00120 -0.00795 141 19 O 1S -0.00025 0.00110 0.00118 -0.00026 0.00413 142 2S 0.00096 -0.00323 -0.00115 0.00140 -0.00617 143 2PX -0.00242 0.00363 -0.02379 0.00031 -0.02766 144 2PY -0.00238 0.00165 -0.00484 -0.00098 0.00007 145 2PZ -0.00015 -0.00183 -0.00183 -0.00043 -0.00231 146 3S 0.00030 -0.00515 -0.00962 -0.00013 -0.03688 147 3PX -0.00244 0.00282 -0.01972 -0.00225 -0.02934 148 3PY -0.00214 0.00227 -0.00674 0.00042 -0.00130 149 3PZ -0.00020 -0.00106 0.00023 -0.00051 0.00076 150 4XX -0.00003 0.00017 0.00065 0.00019 0.00230 151 4YY 0.00004 -0.00004 0.00036 0.00005 0.00132 152 4ZZ 0.00029 -0.00050 0.00071 0.00044 0.00078 153 4XY -0.00008 0.00009 -0.00065 -0.00016 -0.00126 154 4XZ 0.00002 -0.00005 0.00034 -0.00004 0.00025 155 4YZ 0.00002 -0.00017 0.00015 0.00022 0.00021 156 20 O 1S 0.00131 -0.00325 0.00792 -0.00276 0.00031 157 2S -0.00367 0.00742 -0.01462 0.00730 0.00301 158 2PX -0.01074 0.02805 -0.04571 0.01872 0.01298 159 2PY -0.00080 -0.00592 0.00505 0.00053 0.00388 160 2PZ -0.00082 -0.00104 0.00132 0.00255 0.01806 161 3S -0.00365 0.01691 -0.06025 0.01235 -0.01719 162 3PX -0.00734 0.02207 -0.04491 0.01188 0.00257 163 3PY -0.00037 -0.00503 0.00920 -0.00089 0.00488 164 3PZ -0.00194 0.00079 0.00281 0.00305 0.01965 165 4XX 0.00009 -0.00081 0.00287 -0.00047 0.00075 166 4YY -0.00034 -0.00004 0.00106 0.00004 0.00110 167 4ZZ -0.00028 -0.00057 0.00165 0.00056 0.00173 168 4XY 0.00039 -0.00135 0.00213 -0.00061 -0.00034 169 4XZ -0.00005 -0.00014 0.00043 -0.00005 0.00005 170 4YZ 0.00003 0.00011 -0.00026 -0.00031 -0.00086 171 21 C 1S -0.00033 0.00022 -0.00126 0.00142 0.00020 172 2S 0.00092 -0.00168 0.00426 -0.00085 0.00155 173 2PX 0.00180 -0.00340 0.00724 -0.00288 0.00203 174 2PY 0.00331 -0.00527 0.00898 -0.00407 -0.00699 175 2PZ 0.00010 0.00006 -0.00452 0.00073 -0.00888 176 3S 0.00116 -0.00175 0.00629 -0.01152 -0.00492 177 3PX -0.00071 0.00113 -0.00074 -0.00570 0.00049 178 3PY 0.00166 -0.00375 0.00654 -0.00237 -0.00362 179 3PZ -0.00097 0.00163 -0.00865 0.00177 -0.00632 180 4XX -0.00048 0.00108 -0.00217 0.00108 0.00000 181 4YY 0.00036 -0.00096 0.00180 -0.00027 0.00087 182 4ZZ 0.00017 -0.00026 0.00074 -0.00012 -0.00054 183 4XY -0.00013 0.00066 -0.00064 0.00041 0.00103 184 4XZ 0.00007 -0.00024 0.00050 0.00024 0.00054 185 4YZ -0.00029 0.00038 -0.00037 0.00043 0.00130 186 22 H 1S 0.00080 -0.00081 0.00181 -0.00090 -0.00302 187 2S 0.00129 -0.00189 0.00656 0.00040 0.00088 188 23 H 1S -0.00200 0.00421 -0.00883 0.00318 -0.00027 189 2S -0.00364 0.00726 -0.01711 0.00411 -0.00176 6 7 8 9 10 6 3S 0.27812 7 3PX -0.01284 0.07843 8 3PY 0.01705 -0.01041 0.05707 9 3PZ 0.00129 0.04541 0.00093 0.14481 10 4XX -0.00095 -0.00032 0.00329 0.00000 0.00097 11 4YY -0.00163 0.00162 -0.00238 -0.00059 -0.00037 12 4ZZ -0.00893 -0.00049 -0.00013 0.00035 0.00027 13 4XY 0.00667 0.00220 0.00024 -0.00565 0.00003 14 4XZ -0.00705 0.00020 -0.00242 -0.00035 -0.00021 15 4YZ -0.00227 -0.00609 -0.00011 -0.00631 -0.00011 16 2 C 1S 0.02296 -0.00246 -0.00510 0.00085 -0.00328 17 2S -0.00127 -0.01894 0.00337 0.01040 0.00623 18 2PX 0.11260 -0.08127 0.07901 0.04553 -0.00269 19 2PY -0.09435 0.03854 0.00790 -0.02079 -0.00683 20 2PZ -0.02185 0.03077 -0.04385 -0.00302 -0.00628 21 3S -0.05401 -0.00888 -0.00538 0.00592 0.00643 22 3PX 0.02514 -0.02845 0.03445 0.01992 -0.00057 23 3PY -0.01688 0.00936 0.00418 -0.00570 -0.00275 24 3PZ 0.00859 0.00534 -0.01766 -0.00287 -0.00314 25 4XX 0.00766 0.00207 0.00282 0.00569 0.00025 26 4YY -0.00636 0.00145 -0.00153 -0.00077 -0.00056 27 4ZZ 0.00107 -0.00163 -0.00120 -0.00576 -0.00001 28 4XY -0.00672 0.00274 -0.00053 -0.00272 0.00032 29 4XZ -0.00795 0.00496 -0.00383 0.00318 0.00009 30 4YZ 0.00278 -0.00233 0.00059 -0.00110 0.00012 31 3 C 1S -0.00297 0.00467 -0.00112 -0.00264 -0.00004 32 2S -0.02632 0.00529 0.01572 -0.00328 0.00006 33 2PX 0.00962 -0.01958 -0.00369 -0.00852 0.00044 34 2PY -0.09536 0.00847 0.04566 -0.00380 0.00016 35 2PZ -0.01391 -0.00444 0.01448 -0.04034 -0.00016 36 3S -0.02018 0.01800 0.00348 0.00670 0.00010 37 3PX 0.00344 -0.00547 0.00391 -0.00452 0.00126 38 3PY -0.03603 0.00731 0.00642 0.00484 0.00021 39 3PZ -0.00079 -0.00958 0.00593 -0.02332 -0.00033 40 4XX -0.00170 0.00261 0.00073 0.00607 0.00001 41 4YY 0.00639 -0.00054 -0.00400 0.00017 -0.00019 42 4ZZ -0.00204 -0.00252 0.00189 -0.00604 0.00004 43 4XY 0.00230 -0.00051 -0.00189 0.00088 -0.00026 44 4XZ -0.00021 0.00281 0.00041 0.00456 0.00006 45 4YZ -0.00166 0.00098 0.00121 0.00017 0.00009 46 4 C 1S -0.00002 -0.00382 0.01109 0.00144 0.00335 47 2S 0.02930 0.00259 -0.04107 0.00123 -0.00751 48 2PX -0.01881 0.06658 0.00184 0.07734 0.00078 49 2PY 0.13144 0.01795 -0.08631 -0.00798 -0.01102 50 2PZ -0.00461 0.08308 -0.00137 0.18324 0.00039 51 3S -0.01839 -0.00616 -0.01529 -0.00685 -0.00724 52 3PX -0.00613 0.04424 -0.00754 0.06107 0.00027 53 3PY 0.01531 0.00744 -0.01464 -0.00287 -0.00353 54 3PZ -0.00675 0.06077 0.00271 0.12777 0.00070 55 4XX -0.00723 0.00027 0.00353 0.00070 0.00042 56 4YY 0.01010 -0.00005 -0.00156 0.00015 -0.00016 57 4ZZ -0.00391 -0.00007 0.00216 -0.00103 0.00033 58 4XY 0.00255 0.00537 -0.00150 0.00251 -0.00004 59 4XZ 0.00285 0.00036 -0.00154 0.00050 -0.00003 60 4YZ -0.00143 0.00240 0.00043 0.00903 -0.00001 61 5 H 1S 0.11583 0.06127 0.04353 -0.02989 0.00406 62 2S 0.04425 0.05410 0.02567 -0.02527 0.00421 63 6 H 1S -0.04593 -0.00297 0.02235 0.00145 0.00150 64 2S -0.04419 -0.01168 0.03624 0.00465 0.00295 65 7 C 1S 0.01379 -0.01495 0.00667 -0.00343 -0.00164 66 2S -0.02980 0.03247 -0.01123 0.00858 0.00333 67 2PX -0.01791 0.01707 -0.02748 0.00380 0.00828 68 2PY -0.01094 0.00936 -0.00533 0.00720 0.00204 69 2PZ -0.02375 0.01820 -0.01026 -0.00601 0.00467 70 3S -0.01262 0.04969 -0.02508 0.03399 0.00344 71 3PX -0.00032 -0.00110 -0.00335 -0.00600 0.00264 72 3PY -0.01313 0.01082 -0.00017 0.01371 0.00070 73 3PZ -0.00408 0.01376 -0.00458 0.00465 0.00217 74 4XX -0.00037 -0.00288 0.00191 -0.00246 0.00021 75 4YY -0.00046 0.00097 0.00001 0.00154 -0.00023 76 4ZZ 0.00213 0.00047 -0.00049 0.00153 -0.00015 77 4XY -0.00183 0.00107 -0.00141 -0.00087 0.00016 78 4XZ -0.00314 0.00254 -0.00319 0.00059 0.00045 79 4YZ 0.00037 -0.00058 -0.00013 -0.00134 0.00003 80 8 H 1S 0.00531 0.00469 0.00008 0.01323 -0.00127 81 2S 0.01671 -0.00646 0.00409 0.00322 -0.00173 82 9 C 1S 0.00574 -0.00564 -0.00405 -0.01050 -0.00012 83 2S -0.00586 0.01190 0.00574 0.02608 0.00006 84 2PX -0.04515 0.03163 0.01733 0.02779 0.00108 85 2PY -0.00643 -0.00036 -0.00124 -0.01479 -0.00109 86 2PZ -0.01891 0.01419 0.00382 0.01651 -0.00016 87 3S -0.02399 0.02230 0.02290 0.04344 -0.00004 88 3PX -0.00502 0.00227 0.00540 0.00086 0.00046 89 3PY -0.00570 -0.00851 0.00376 -0.01939 -0.00103 90 3PZ -0.01476 0.00788 0.01006 0.01040 0.00057 91 4XX 0.00011 -0.00231 -0.00022 -0.00138 -0.00001 92 4YY 0.00034 0.00179 -0.00102 0.00104 0.00003 93 4ZZ 0.00056 -0.00012 0.00095 -0.00028 0.00001 94 4XY -0.00082 -0.00027 -0.00044 -0.00144 0.00020 95 4XZ -0.00423 0.00260 0.00163 0.00201 0.00004 96 4YZ -0.00109 0.00044 0.00008 0.00038 0.00018 97 10 H 1S 0.00729 -0.00272 0.00184 0.00161 0.00073 98 2S 0.00269 -0.00874 0.00466 -0.01682 0.00113 99 11 H 1S 0.05711 -0.00345 -0.03047 0.00150 -0.00069 100 2S 0.05662 -0.00383 -0.03860 0.00255 -0.00115 101 12 H 1S -0.06394 0.01667 0.00171 -0.00933 -0.00300 102 2S -0.05659 0.01747 -0.00270 -0.01036 -0.00463 103 13 C 1S 0.00400 0.00343 -0.00185 0.01079 0.00015 104 2S -0.01697 -0.00504 0.00850 -0.02583 -0.00022 105 2PX -0.00256 -0.01132 0.01113 -0.01694 -0.00001 106 2PY -0.01671 0.01426 -0.00551 0.00343 -0.00143 107 2PZ 0.05775 0.00113 -0.02937 0.05390 0.00026 108 3S -0.03355 -0.01278 0.01704 -0.05327 -0.00092 109 3PX -0.00132 -0.00097 0.00247 -0.00505 -0.00014 110 3PY -0.01589 0.01455 -0.00041 0.00999 -0.00101 111 3PZ 0.02803 0.00087 -0.01659 0.02967 -0.00010 112 4XX 0.00235 0.00017 -0.00084 0.00290 0.00005 113 4YY 0.00138 -0.00038 -0.00137 -0.00156 -0.00005 114 4ZZ -0.00258 0.00007 0.00191 -0.00047 0.00007 115 4XY -0.00065 0.00106 -0.00109 0.00068 -0.00003 116 4XZ -0.00014 -0.00078 0.00043 -0.00224 0.00001 117 4YZ -0.00026 -0.00013 0.00112 -0.00104 -0.00003 118 14 H 1S 0.01218 0.00490 -0.01200 0.01901 0.00034 119 2S 0.01052 0.01538 -0.01651 0.03228 0.00046 120 15 H 1S 0.01512 -0.01028 0.00107 0.00044 0.00038 121 2S 0.01457 -0.00311 0.00191 0.01510 0.00069 122 16 C 1S 0.00864 -0.00347 0.00139 0.01151 -0.00016 123 2S -0.00553 0.00076 -0.00971 -0.02234 -0.00049 124 2PX -0.02704 0.01242 -0.02068 -0.01263 -0.00068 125 2PY 0.00572 -0.00634 0.00096 -0.00350 0.00060 126 2PZ 0.00231 -0.00421 0.03616 0.01514 0.00009 127 3S 0.01097 -0.00951 -0.01542 -0.04639 -0.00044 128 3PX -0.01290 0.00615 -0.01235 0.00011 -0.00070 129 3PY -0.01043 -0.00303 0.00199 -0.01669 0.00007 130 3PZ -0.00871 -0.00133 0.01385 0.00482 0.00064 131 4XX 0.00171 -0.00029 0.00185 0.00179 0.00002 132 4YY -0.00243 0.00040 0.00021 -0.00208 -0.00017 133 4ZZ 0.00058 -0.00049 -0.00088 0.00071 0.00030 134 4XY -0.00104 0.00045 -0.00075 -0.00034 -0.00002 135 4XZ -0.00415 0.00223 -0.00250 -0.00402 0.00007 136 4YZ -0.00028 -0.00085 0.00191 -0.00093 0.00008 137 17 H 1S 0.02128 -0.01329 0.02401 0.01042 0.00039 138 2S 0.03281 -0.01715 0.03129 0.03562 0.00005 139 18 H 1S -0.01743 0.00666 -0.00311 -0.01372 0.00015 140 2S -0.01821 0.01457 -0.00115 -0.00147 0.00090 141 19 O 1S -0.00417 0.00247 0.00237 0.00262 -0.00007 142 2S 0.00982 -0.00543 -0.00616 -0.00297 0.00028 143 2PX 0.03431 -0.02418 -0.01135 -0.02264 -0.00028 144 2PY 0.03527 -0.02460 -0.01080 0.01096 0.00010 145 2PZ 0.01521 0.00026 0.00296 -0.00788 0.00002 146 3S 0.01846 -0.01605 -0.00809 -0.02377 -0.00007 147 3PX 0.02590 -0.01984 -0.00969 -0.02266 -0.00026 148 3PY 0.02886 -0.01989 -0.00719 0.00668 0.00004 149 3PZ 0.01373 0.00030 0.00130 -0.00417 -0.00001 150 4XX 0.00044 0.00054 0.00040 0.00161 0.00002 151 4YY 0.00068 -0.00038 -0.00053 0.00140 0.00002 152 4ZZ -0.00147 0.00091 0.00015 0.00040 0.00008 153 4XY 0.00158 -0.00121 -0.00062 -0.00091 -0.00006 154 4XZ -0.00054 0.00053 0.00012 0.00005 0.00000 155 4YZ 0.00036 0.00015 0.00008 0.00003 0.00005 156 20 O 1S -0.00264 0.00349 -0.00618 0.00124 0.00025 157 2S -0.00079 -0.00257 0.01400 -0.00098 -0.00048 158 2PX 0.04665 -0.03131 0.03732 0.00793 -0.00343 159 2PY 0.05804 -0.02946 0.00029 0.01518 0.00023 160 2PZ 0.07119 -0.03081 0.01786 0.02822 -0.00045 161 3S 0.01814 -0.03042 0.02538 -0.01925 -0.00074 162 3PX 0.03698 -0.02975 0.02765 0.00020 -0.00244 163 3PY 0.03894 -0.01741 -0.00193 0.01256 0.00020 164 3PZ 0.05335 -0.02132 0.01538 0.02433 -0.00094 165 4XX -0.00022 0.00143 -0.00019 0.00124 0.00011 166 4YY -0.00365 0.00231 -0.00057 0.00017 0.00000 167 4ZZ -0.00021 0.00066 -0.00027 0.00131 -0.00002 168 4XY -0.00094 0.00082 -0.00138 0.00017 0.00016 169 4XZ 0.00116 -0.00047 -0.00006 0.00040 0.00005 170 4YZ -0.00211 0.00078 -0.00061 -0.00120 -0.00004 171 21 C 1S 0.00293 -0.00195 0.00103 0.00015 -0.00010 172 2S -0.00666 0.00394 -0.00306 0.00180 0.00037 173 2PX -0.01913 0.00929 -0.00827 0.00169 0.00062 174 2PY -0.02177 0.01305 -0.00336 -0.00691 0.00041 175 2PZ -0.00631 -0.00230 -0.00099 -0.00956 -0.00049 176 3S -0.00631 0.00393 -0.00661 -0.00221 0.00016 177 3PX -0.00100 0.00037 -0.00334 0.00060 -0.00002 178 3PY 0.00104 0.00040 -0.00360 -0.00016 0.00021 179 3PZ 0.00980 -0.00864 0.00317 -0.00608 -0.00066 180 4XX 0.00393 -0.00215 0.00140 -0.00003 -0.00013 181 4YY 0.00010 0.00073 -0.00003 0.00101 0.00011 182 4ZZ -0.00429 0.00168 -0.00112 -0.00079 0.00004 183 4XY -0.00114 0.00058 0.00146 0.00047 -0.00006 184 4XZ 0.00091 -0.00010 0.00041 0.00053 0.00003 185 4YZ 0.00362 -0.00203 0.00076 0.00184 -0.00007 186 22 H 1S -0.01734 0.00571 -0.00498 -0.00434 0.00009 187 2S -0.03029 0.01333 -0.00729 -0.00168 0.00060 188 23 H 1S 0.01963 -0.00988 0.00684 0.00017 -0.00051 189 2S 0.03039 -0.01707 0.00974 -0.00145 -0.00095 11 12 13 14 15 11 4YY 0.00082 12 4ZZ 0.00000 0.00083 13 4XY 0.00001 -0.00017 0.00151 14 4XZ 0.00027 0.00007 -0.00025 0.00051 15 4YZ -0.00001 0.00019 -0.00043 0.00004 0.00086 16 2 C 1S 0.00121 0.00010 0.00390 0.00261 -0.00197 17 2S -0.00292 -0.00024 -0.00699 -0.00534 0.00366 18 2PX -0.00335 -0.00040 -0.00762 -0.00563 0.00631 19 2PY 0.01093 -0.00008 -0.00295 0.00518 0.00149 20 2PZ 0.00182 0.00796 0.00643 -0.00417 0.00195 21 3S -0.00273 -0.00102 -0.00955 -0.00355 0.00350 22 3PX -0.00162 0.00077 -0.00381 -0.00217 0.00296 23 3PY 0.00412 0.00084 -0.00055 0.00143 0.00097 24 3PZ 0.00095 0.00308 0.00333 -0.00194 0.00135 25 4XX -0.00026 -0.00029 0.00011 -0.00012 -0.00054 26 4YY 0.00072 -0.00006 -0.00036 0.00035 0.00019 27 4ZZ -0.00022 0.00027 0.00056 -0.00007 0.00020 28 4XY 0.00000 0.00018 0.00028 0.00015 -0.00013 29 4XZ 0.00008 0.00018 -0.00005 0.00033 -0.00039 30 4YZ -0.00002 -0.00038 -0.00015 0.00016 0.00008 31 3 C 1S -0.00070 -0.00004 -0.00166 -0.00001 0.00088 32 2S 0.00139 0.00013 0.00340 0.00025 -0.00189 33 2PX 0.00288 -0.00045 0.00836 -0.00060 -0.00510 34 2PY 0.00286 0.00003 0.00492 0.00003 -0.00262 35 2PZ -0.00156 0.00008 -0.00518 0.00068 0.00066 36 3S 0.00086 0.00005 0.00551 -0.00036 -0.00276 37 3PX 0.00061 -0.00008 0.00399 -0.00040 -0.00264 38 3PY 0.00066 -0.00002 0.00268 -0.00042 -0.00128 39 3PZ -0.00031 -0.00046 -0.00235 0.00067 0.00072 40 4XX 0.00021 -0.00002 -0.00010 0.00001 -0.00033 41 4YY -0.00008 -0.00013 -0.00018 0.00005 0.00009 42 4ZZ -0.00003 0.00009 0.00003 0.00001 0.00036 43 4XY 0.00026 -0.00018 0.00023 0.00004 -0.00023 44 4XZ -0.00019 0.00003 -0.00033 0.00002 -0.00015 45 4YZ -0.00014 0.00014 -0.00025 -0.00004 -0.00009 46 4 C 1S -0.00582 0.00254 0.00029 -0.00066 -0.00016 47 2S 0.01031 -0.00552 -0.00005 0.00155 -0.00001 48 2PX -0.00086 0.00058 -0.01440 0.00065 -0.00009 49 2PY 0.00475 -0.00800 0.00082 0.00250 -0.00039 50 2PZ 0.00062 -0.00126 -0.00007 0.00027 -0.01440 51 3S 0.01010 -0.00391 -0.00255 0.00284 0.00142 52 3PX -0.00006 -0.00006 -0.00538 0.00036 -0.00242 53 3PY 0.00156 -0.00216 -0.00150 0.00154 0.00043 54 3PZ 0.00014 -0.00101 -0.00252 0.00050 -0.00902 55 4XX -0.00016 0.00033 0.00004 -0.00003 0.00001 56 4YY -0.00004 -0.00036 -0.00009 -0.00015 0.00004 57 4ZZ -0.00036 0.00035 0.00003 -0.00004 -0.00005 58 4XY 0.00009 -0.00003 0.00096 -0.00003 -0.00074 59 4XZ -0.00015 -0.00004 0.00003 0.00003 0.00003 60 4YZ -0.00004 0.00005 -0.00074 -0.00003 -0.00016 61 5 H 1S -0.00145 -0.00364 0.01325 -0.00578 -0.00659 62 2S -0.00131 -0.00060 0.01229 -0.00377 -0.00605 63 6 H 1S 0.00122 0.00125 -0.00831 -0.00019 0.00405 64 2S -0.00164 0.00187 -0.00870 -0.00062 0.00416 65 7 C 1S 0.00020 -0.00024 -0.00003 -0.00053 0.00118 66 2S -0.00083 -0.00029 0.00019 0.00170 -0.00256 67 2PX -0.00310 -0.00309 -0.00045 0.00193 -0.00367 68 2PY -0.00061 -0.00006 0.00014 0.00004 -0.00244 69 2PZ -0.00059 -0.00230 0.00041 0.00018 -0.00263 70 3S -0.00171 0.00065 0.00122 0.00120 -0.00408 71 3PX -0.00110 -0.00090 0.00010 0.00113 -0.00070 72 3PY 0.00038 -0.00040 -0.00008 0.00064 -0.00202 73 3PZ -0.00040 -0.00035 0.00128 -0.00036 -0.00174 74 4XX -0.00022 -0.00020 -0.00027 -0.00018 0.00021 75 4YY 0.00028 -0.00003 -0.00006 0.00014 0.00000 76 4ZZ 0.00001 0.00031 0.00019 -0.00014 -0.00004 77 4XY 0.00009 -0.00009 -0.00011 0.00012 -0.00011 78 4XZ -0.00021 -0.00007 0.00001 0.00000 -0.00023 79 4YZ 0.00011 -0.00008 -0.00002 0.00001 0.00002 80 8 H 1S -0.00017 0.00185 0.00038 0.00000 0.00001 81 2S -0.00021 0.00241 0.00133 -0.00107 0.00112 82 9 C 1S -0.00004 -0.00010 0.00033 -0.00031 0.00004 83 2S 0.00027 0.00030 -0.00100 0.00039 0.00001 84 2PX -0.00029 -0.00006 -0.00053 0.00069 0.00017 85 2PY 0.00139 -0.00028 0.00116 0.00102 0.00093 86 2PZ 0.00026 0.00000 -0.00060 -0.00006 0.00061 87 3S 0.00135 -0.00041 -0.00354 0.00169 -0.00106 88 3PX -0.00012 0.00004 0.00040 0.00017 0.00056 89 3PY 0.00136 -0.00019 0.00083 0.00074 0.00103 90 3PZ -0.00014 0.00000 -0.00143 0.00025 0.00000 91 4XX 0.00010 -0.00003 0.00042 -0.00008 0.00001 92 4YY -0.00005 -0.00003 -0.00016 0.00008 -0.00003 93 4ZZ -0.00007 0.00006 -0.00019 -0.00003 -0.00006 94 4XY -0.00006 -0.00008 0.00012 0.00002 -0.00013 95 4XZ -0.00003 0.00000 -0.00013 0.00005 -0.00003 96 4YZ -0.00004 -0.00006 0.00006 0.00000 -0.00017 97 10 H 1S -0.00052 0.00005 -0.00059 0.00000 -0.00094 98 2S -0.00076 0.00010 -0.00032 -0.00007 -0.00048 99 11 H 1S -0.00105 -0.00035 -0.00167 0.00021 0.00090 100 2S -0.00100 -0.00063 -0.00208 0.00024 0.00121 101 12 H 1S 0.00652 -0.00047 -0.00497 0.00185 0.00252 102 2S 0.00677 -0.00090 -0.00317 0.00308 0.00153 103 13 C 1S -0.00015 -0.00040 0.00000 -0.00005 -0.00026 104 2S 0.00033 0.00071 -0.00032 0.00021 0.00085 105 2PX -0.00051 0.00077 -0.00050 -0.00028 0.00041 106 2PY 0.00129 0.00018 -0.00026 0.00068 -0.00119 107 2PZ 0.00033 -0.00097 0.00104 0.00000 -0.00024 108 3S 0.00145 0.00120 -0.00035 0.00057 0.00253 109 3PX -0.00008 0.00018 -0.00006 0.00004 -0.00030 110 3PY 0.00151 -0.00023 -0.00029 0.00086 -0.00142 111 3PZ 0.00035 -0.00060 0.00105 -0.00013 -0.00014 112 4XX 0.00002 -0.00007 0.00004 0.00000 -0.00006 113 4YY -0.00007 0.00005 -0.00005 -0.00002 0.00012 114 4ZZ 0.00002 -0.00001 0.00008 0.00001 -0.00007 115 4XY -0.00001 0.00005 0.00002 0.00001 -0.00001 116 4XZ -0.00010 0.00007 -0.00021 0.00000 0.00030 117 4YZ 0.00006 -0.00016 -0.00025 0.00021 -0.00003 118 14 H 1S 0.00027 -0.00025 0.00123 -0.00014 -0.00042 119 2S 0.00027 -0.00029 0.00204 -0.00020 -0.00220 120 15 H 1S -0.00042 0.00039 -0.00008 -0.00044 0.00102 121 2S -0.00073 0.00031 -0.00060 -0.00064 0.00048 122 16 C 1S 0.00035 -0.00140 -0.00072 0.00063 -0.00069 123 2S -0.00117 0.00255 0.00164 -0.00162 0.00117 124 2PX -0.00135 0.00302 0.00093 -0.00050 0.00100 125 2PY -0.00073 0.00082 0.00169 -0.00118 0.00121 126 2PZ 0.00248 -0.00621 -0.00383 0.00700 -0.00297 127 3S -0.00220 0.00335 0.00319 -0.00197 0.00227 128 3PX -0.00053 0.00140 -0.00013 -0.00003 0.00049 129 3PY 0.00015 0.00043 0.00169 -0.00029 0.00077 130 3PZ 0.00100 -0.00357 -0.00269 0.00335 -0.00135 131 4XX 0.00004 -0.00023 -0.00010 0.00020 -0.00014 132 4YY 0.00027 -0.00002 -0.00003 0.00016 0.00007 133 4ZZ -0.00027 0.00011 -0.00002 -0.00030 0.00009 134 4XY -0.00004 0.00010 0.00004 -0.00002 0.00007 135 4XZ 0.00005 0.00010 0.00034 0.00018 -0.00006 136 4YZ -0.00013 -0.00014 -0.00003 0.00016 -0.00013 137 17 H 1S 0.00039 -0.00230 -0.00140 0.00102 -0.00065 138 2S 0.00022 -0.00241 -0.00318 0.00084 -0.00078 139 18 H 1S -0.00054 0.00032 0.00060 0.00152 -0.00024 140 2S -0.00033 -0.00035 0.00064 0.00177 -0.00152 141 19 O 1S -0.00007 0.00004 -0.00036 0.00003 -0.00003 142 2S 0.00007 -0.00009 0.00069 -0.00007 -0.00015 143 2PX 0.00038 0.00034 0.00170 -0.00074 -0.00065 144 2PY -0.00037 -0.00028 0.00008 -0.00053 0.00003 145 2PZ -0.00010 0.00012 -0.00014 0.00026 -0.00064 146 3S 0.00035 0.00006 0.00294 -0.00027 0.00096 147 3PX 0.00026 0.00019 0.00182 -0.00058 -0.00018 148 3PY -0.00033 -0.00013 0.00025 -0.00052 0.00016 149 3PZ -0.00002 0.00012 -0.00018 0.00016 -0.00072 150 4XX -0.00002 0.00002 -0.00012 -0.00001 -0.00005 151 4YY -0.00002 -0.00001 -0.00007 0.00000 -0.00006 152 4ZZ -0.00005 -0.00001 -0.00006 0.00002 -0.00011 153 4XY 0.00006 0.00001 0.00010 -0.00002 0.00001 154 4XZ 0.00000 0.00000 -0.00001 0.00001 0.00000 155 4YZ -0.00003 0.00000 -0.00001 0.00000 -0.00006 156 20 O 1S 0.00011 0.00013 0.00015 0.00009 -0.00035 157 2S -0.00011 0.00013 -0.00031 -0.00025 0.00057 158 2PX 0.00142 0.00177 -0.00041 -0.00175 0.00246 159 2PY -0.00056 -0.00086 0.00006 -0.00027 0.00047 160 2PZ 0.00063 0.00134 -0.00035 -0.00028 0.00095 161 3S -0.00049 -0.00072 -0.00107 -0.00002 0.00264 162 3PX 0.00089 0.00106 -0.00050 -0.00105 0.00231 163 3PY -0.00043 -0.00049 0.00011 -0.00022 0.00020 164 3PZ 0.00068 0.00123 -0.00036 -0.00038 0.00076 165 4XX 0.00002 0.00002 0.00005 0.00001 -0.00018 166 4YY 0.00004 0.00006 -0.00003 0.00000 -0.00008 167 4ZZ -0.00003 0.00008 0.00000 -0.00005 -0.00003 168 4XY -0.00007 -0.00007 0.00002 0.00005 -0.00012 169 4XZ 0.00000 -0.00003 0.00000 -0.00001 -0.00002 170 4YZ 0.00001 -0.00005 0.00001 0.00001 0.00001 171 21 C 1S -0.00002 -0.00014 0.00006 -0.00009 0.00011 172 2S -0.00014 0.00023 -0.00015 0.00006 -0.00036 173 2PX -0.00037 0.00008 -0.00021 0.00035 -0.00049 174 2PY 0.00032 0.00041 0.00063 0.00042 -0.00058 175 2PZ 0.00007 0.00008 0.00028 -0.00014 0.00056 176 3S -0.00013 0.00024 -0.00006 0.00017 -0.00021 177 3PX 0.00000 -0.00002 -0.00007 0.00014 -0.00013 178 3PY 0.00009 0.00010 0.00050 0.00012 -0.00029 179 3PZ 0.00018 0.00044 0.00025 -0.00029 0.00060 180 4XX 0.00008 0.00008 0.00004 -0.00010 0.00006 181 4YY -0.00005 -0.00002 -0.00004 0.00007 -0.00005 182 4ZZ -0.00003 -0.00005 0.00001 0.00001 -0.00003 183 4XY 0.00004 0.00007 -0.00006 -0.00001 0.00008 184 4XZ -0.00001 -0.00001 -0.00001 0.00000 -0.00002 185 4YZ 0.00001 0.00002 -0.00004 -0.00005 0.00011 186 22 H 1S -0.00011 -0.00016 0.00005 0.00008 -0.00003 187 2S -0.00024 -0.00075 -0.00008 0.00032 -0.00037 188 23 H 1S 0.00034 0.00022 0.00013 -0.00037 0.00028 189 2S 0.00054 0.00032 0.00025 -0.00051 0.00061 16 17 18 19 20 16 2 C 1S 2.05294 17 2S -0.05108 0.30957 18 2PX 0.00160 -0.00242 0.39098 19 2PY -0.00445 0.00085 0.00039 0.40662 20 2PZ 0.00023 0.00629 -0.00372 -0.00297 0.38428 21 3S -0.22045 0.29870 -0.02783 -0.00123 -0.03962 22 3PX 0.00018 0.00403 0.15874 0.00364 0.00202 23 3PY 0.01952 -0.00223 0.01170 0.16004 0.02122 24 3PZ 0.00315 -0.00384 0.01340 -0.00117 0.16861 25 4XX -0.01369 -0.00721 0.00188 -0.00905 -0.00963 26 4YY -0.01740 0.00096 0.00104 0.02258 0.00007 27 4ZZ -0.01373 -0.00673 -0.00270 -0.00947 0.00960 28 4XY -0.00012 0.00018 -0.01211 0.00140 0.00049 29 4XZ -0.00009 0.00010 -0.01379 0.00027 -0.00168 30 4YZ -0.00009 -0.00008 0.00077 -0.00118 -0.01147 31 3 C 1S -0.00522 0.00591 0.00174 -0.00877 0.00024 32 2S 0.00591 -0.02339 -0.00096 0.02888 -0.00582 33 2PX 0.00174 -0.00097 -0.04664 0.00252 0.00448 34 2PY 0.00877 -0.02888 -0.00251 0.02677 -0.00154 35 2PZ 0.00024 -0.00582 0.00446 0.00154 -0.04885 36 3S 0.03071 -0.01850 -0.02212 0.01231 0.02387 37 3PX 0.00001 -0.00031 -0.03155 0.00053 -0.00493 38 3PY 0.01199 -0.00155 -0.01687 -0.02236 0.01950 39 3PZ 0.00155 -0.00506 0.00706 0.00299 -0.02866 40 4XX -0.00028 -0.00054 -0.00016 0.00157 -0.00022 41 4YY -0.00115 0.00091 0.00009 -0.00167 -0.00022 42 4ZZ -0.00047 -0.00059 0.00059 0.00151 0.00012 43 4XY 0.00018 -0.00033 -0.00207 0.00016 0.00006 44 4XZ -0.00008 0.00008 0.00056 -0.00010 -0.00097 45 4YZ -0.00015 0.00010 0.00032 -0.00001 -0.00185 46 4 C 1S -0.00327 0.00880 0.00949 -0.01218 -0.00500 47 2S 0.00742 -0.01835 -0.02788 0.02664 0.01500 48 2PX -0.00498 0.01244 0.00602 -0.00701 -0.02592 49 2PY 0.01014 -0.03037 -0.03378 0.03439 0.01562 50 2PZ 0.00206 -0.00728 -0.02102 0.00296 -0.03048 51 3S -0.00296 -0.02633 0.00964 0.09537 -0.01390 52 3PX 0.00467 0.00532 -0.01960 -0.00850 -0.00452 53 3PY 0.00113 -0.01572 0.00372 0.04566 -0.01444 54 3PZ -0.00265 -0.00323 -0.00845 0.00374 -0.04033 55 4XX -0.00004 0.00006 0.00044 -0.00016 -0.00016 56 4YY -0.00070 0.00139 0.00289 -0.00286 -0.00156 57 4ZZ -0.00004 0.00013 -0.00045 -0.00003 0.00008 58 4XY 0.00166 -0.00340 -0.00835 0.00492 0.00518 59 4XZ -0.00001 0.00025 -0.00059 -0.00003 0.00068 60 4YZ -0.00088 0.00189 0.00510 -0.00263 -0.00066 61 5 H 1S 0.01131 -0.02355 -0.04732 -0.00061 0.02346 62 2S 0.01495 -0.02308 -0.08775 -0.00666 0.04725 63 6 H 1S -0.00740 0.01695 0.03330 -0.01818 -0.01772 64 2S -0.01142 0.02086 0.06373 -0.03098 -0.03796 65 7 C 1S 0.01022 -0.02036 0.05330 0.02225 0.03007 66 2S -0.02120 0.03117 -0.11367 -0.04270 -0.06896 67 2PX -0.04512 0.08970 -0.18168 -0.08727 -0.13208 68 2PY -0.02037 0.04391 -0.10206 -0.02726 -0.05914 69 2PZ -0.03675 0.07258 -0.15584 -0.05561 -0.08297 70 3S 0.01904 0.01519 -0.11827 -0.06989 -0.02713 71 3PX 0.00050 0.00948 -0.05547 -0.03177 -0.05989 72 3PY -0.00586 0.00702 -0.04658 0.00776 -0.03861 73 3PZ -0.00130 0.02379 -0.06740 -0.02466 -0.01468 74 4XX -0.00355 0.00616 0.00406 -0.00484 -0.00845 75 4YY 0.00111 -0.00326 0.00389 0.01002 0.00253 76 4ZZ 0.00038 -0.00107 0.00034 -0.00099 0.01045 77 4XY -0.00294 0.00529 -0.00607 0.00471 -0.00482 78 4XZ -0.00468 0.00870 -0.01147 -0.00556 -0.00073 79 4YZ -0.00191 0.00336 -0.00366 0.00333 -0.00110 80 8 H 1S 0.01118 -0.02250 0.02780 0.00127 0.03565 81 2S 0.01554 -0.02496 0.04860 -0.00035 0.07397 82 9 C 1S -0.00241 0.00666 -0.00761 -0.01004 -0.00221 83 2S 0.00657 -0.01206 0.02213 0.01970 0.01236 84 2PX 0.00197 -0.00973 0.00613 0.00642 0.00455 85 2PY 0.01061 -0.02837 0.03204 0.03772 0.02425 86 2PZ 0.00320 -0.00873 0.01621 0.00548 0.00522 87 3S -0.00388 -0.02684 0.02925 0.07797 -0.03036 88 3PX -0.00022 -0.00428 0.00137 0.00299 0.00827 89 3PY 0.00453 -0.01944 0.02130 0.04630 0.00637 90 3PZ -0.00314 -0.00651 0.00672 0.00398 -0.02174 91 4XX -0.00028 0.00028 -0.00069 -0.00026 0.00041 92 4YY -0.00039 0.00038 -0.00094 -0.00091 -0.00099 93 4ZZ -0.00015 0.00042 0.00012 -0.00021 -0.00068 94 4XY -0.00092 0.00181 -0.00516 -0.00361 -0.00349 95 4XZ 0.00018 -0.00102 0.00080 0.00074 -0.00025 96 4YZ -0.00098 0.00181 -0.00513 -0.00242 -0.00293 97 10 H 1S -0.00390 0.01019 -0.01892 -0.00946 -0.01540 98 2S -0.00588 0.01163 -0.02750 -0.01795 -0.02658 99 11 H 1S -0.00252 0.00886 -0.00053 -0.00773 0.00087 100 2S -0.00293 0.01471 -0.00342 -0.02154 0.00771 101 12 H 1S -0.05561 0.10460 0.00640 0.26792 -0.00419 102 2S -0.01434 0.02554 0.01047 0.23917 -0.01033 103 13 C 1S -0.00216 0.00481 -0.00156 -0.00949 0.00507 104 2S 0.00471 -0.01076 0.00387 0.01889 -0.01631 105 2PX -0.00004 -0.00056 -0.00078 0.00063 -0.00006 106 2PY 0.00888 -0.02552 0.00255 0.03579 -0.03488 107 2PZ -0.00373 0.01889 -0.00368 -0.01022 0.02000 108 3S -0.00346 -0.01493 0.01044 0.07171 -0.01758 109 3PX 0.00000 -0.00118 -0.00852 0.00166 -0.00089 110 3PY 0.00485 -0.01690 0.00076 0.04825 -0.02860 111 3PZ 0.00048 0.01095 -0.00157 -0.00755 0.01776 112 4XX -0.00041 0.00117 -0.00032 -0.00056 0.00067 113 4YY -0.00055 0.00069 -0.00017 -0.00145 0.00161 114 4ZZ 0.00002 -0.00085 0.00018 0.00075 -0.00141 115 4XY -0.00003 0.00012 0.00007 -0.00028 0.00049 116 4XZ -0.00010 0.00028 0.00076 -0.00016 0.00050 117 4YZ 0.00136 -0.00315 0.00087 0.00434 -0.00857 118 14 H 1S -0.00246 0.00989 -0.00479 -0.00824 0.01603 119 2S -0.00395 0.01199 -0.01887 -0.01609 0.02140 120 15 H 1S -0.00306 0.01092 0.00121 -0.00864 0.01873 121 2S -0.00476 0.01369 0.00332 -0.01892 0.02450 122 16 C 1S 0.01031 -0.01732 0.00539 0.02297 -0.05698 123 2S -0.01949 0.02929 -0.01218 -0.04382 0.11501 124 2PX -0.00253 0.00666 0.00961 -0.00604 0.02061 125 2PY -0.01901 0.04136 -0.01084 -0.02774 0.10542 126 2PZ 0.05808 -0.12460 0.02442 0.10385 -0.27933 127 3S 0.01416 0.00906 -0.02009 -0.07697 0.13290 128 3PX -0.00005 0.00124 0.00735 -0.00237 0.01130 129 3PY -0.00638 0.01258 -0.01214 -0.00056 0.04978 130 3PZ 0.00618 -0.03423 0.00244 0.04360 -0.14792 131 4XX 0.00211 -0.00484 0.00211 0.00126 -0.00742 132 4YY 0.00095 -0.00253 0.00038 0.00948 -0.00381 133 4ZZ -0.00505 0.00987 -0.00195 -0.00738 0.00528 134 4XY -0.00025 0.00039 0.00150 0.00040 0.00080 135 4XZ 0.00065 -0.00125 -0.01087 0.00086 -0.00127 136 4YZ 0.00355 -0.00674 0.00089 -0.00475 -0.00857 137 17 H 1S 0.00670 -0.01947 0.01729 0.00054 -0.02915 138 2S 0.01263 -0.02758 0.05737 0.00568 -0.05125 139 18 H 1S 0.00809 -0.02104 -0.01316 0.00152 -0.03010 140 2S 0.01139 -0.02502 -0.03086 0.00402 -0.05822 141 19 O 1S -0.00022 -0.00067 0.00082 0.00061 -0.00147 142 2S -0.00062 0.00255 -0.00550 -0.00301 -0.00100 143 2PX -0.00116 0.00941 -0.01090 -0.00778 -0.00294 144 2PY -0.00139 0.00684 -0.00749 -0.00978 -0.00561 145 2PZ 0.00299 -0.00378 0.00709 0.00828 0.00391 146 3S 0.00528 -0.00196 0.00321 -0.00248 0.02706 147 3PX 0.00000 0.00777 -0.00991 -0.00791 0.00440 148 3PY -0.00031 0.00504 -0.00230 -0.00986 -0.00099 149 3PZ 0.00214 -0.00157 0.00403 0.00681 0.00237 150 4XX 0.00005 0.00000 0.00012 -0.00047 -0.00057 151 4YY -0.00036 0.00048 -0.00091 -0.00039 -0.00145 152 4ZZ -0.00061 0.00065 -0.00219 -0.00099 -0.00190 153 4XY 0.00036 -0.00033 0.00078 0.00081 0.00093 154 4XZ 0.00007 -0.00015 0.00019 0.00024 0.00022 155 4YZ -0.00009 0.00036 -0.00079 -0.00052 -0.00054 156 20 O 1S -0.00212 0.00634 -0.01200 0.00073 0.00116 157 2S 0.00441 -0.01188 0.02522 -0.00241 -0.00031 158 2PX 0.01911 -0.03413 0.07650 0.01384 0.01526 159 2PY 0.00466 -0.01087 0.01093 -0.00569 0.01056 160 2PZ 0.01711 -0.02226 0.04535 0.01767 0.02237 161 3S 0.00724 -0.02757 0.06947 -0.00081 -0.02106 162 3PX 0.01398 -0.02848 0.06671 0.01035 0.00560 163 3PY 0.00368 -0.00689 0.00605 -0.00552 0.01413 164 3PZ 0.01544 -0.02194 0.04502 0.01906 0.02605 165 4XX -0.00089 0.00162 -0.00663 -0.00171 -0.00182 166 4YY -0.00061 0.00147 -0.00077 0.00127 0.00013 167 4ZZ 0.00025 0.00013 0.00124 0.00009 0.00305 168 4XY -0.00073 0.00181 -0.00393 -0.00076 -0.00065 169 4XZ -0.00009 0.00073 -0.00107 -0.00016 0.00008 170 4YZ -0.00036 0.00036 -0.00039 0.00045 0.00006 171 21 C 1S 0.00098 -0.00191 0.00423 0.00054 0.00198 172 2S -0.00216 0.00658 -0.01152 -0.00278 -0.00579 173 2PX -0.00284 0.00785 -0.01196 -0.00228 -0.00758 174 2PY -0.00135 0.00429 -0.01340 0.00408 0.00103 175 2PZ 0.00168 -0.00530 0.01032 0.00301 0.00678 176 3S -0.00394 0.00686 -0.02098 -0.00565 -0.00247 177 3PX -0.00117 0.00117 -0.00257 -0.00053 -0.00208 178 3PY -0.00040 0.00090 -0.00863 -0.00044 0.00298 179 3PZ 0.00371 -0.00772 0.01915 0.00508 0.01084 180 4XX 0.00087 -0.00119 0.00295 0.00053 0.00102 181 4YY 0.00021 -0.00020 -0.00035 0.00010 0.00020 182 4ZZ -0.00078 0.00120 -0.00237 -0.00083 -0.00084 183 4XY 0.00055 -0.00099 0.00276 0.00080 0.00067 184 4XZ 0.00010 -0.00016 -0.00020 -0.00036 0.00016 185 4YZ 0.00077 -0.00127 0.00266 0.00039 0.00099 186 22 H 1S -0.00242 0.00326 -0.00661 -0.00213 -0.00345 187 2S -0.00601 0.00839 -0.01778 -0.00510 -0.01292 188 23 H 1S 0.00301 -0.00494 0.01088 0.00194 0.00420 189 2S 0.00588 -0.01061 0.02541 0.00556 0.00895 21 22 23 24 25 21 3S 0.38033 22 3PX -0.00715 0.07247 23 3PY -0.03850 0.00744 0.08354 24 3PZ -0.03927 0.00559 0.01547 0.08282 25 4XX -0.00693 0.00065 -0.00302 -0.00370 0.00138 26 4YY 0.00384 0.00047 0.00795 0.00012 -0.00063 27 4ZZ -0.00736 -0.00111 -0.00290 0.00400 -0.00002 28 4XY 0.00098 -0.00415 0.00025 -0.00015 -0.00013 29 4XZ 0.00075 -0.00482 -0.00023 -0.00124 0.00006 30 4YZ 0.00123 0.00004 -0.00135 -0.00402 0.00028 31 3 C 1S 0.03071 0.00001 -0.01199 0.00155 -0.00028 32 2S -0.01850 -0.00031 0.00155 -0.00505 -0.00054 33 2PX -0.02210 -0.03154 0.01686 0.00707 -0.00016 34 2PY -0.01232 -0.00052 -0.02236 -0.00297 -0.00157 35 2PZ 0.02391 -0.00493 -0.01952 -0.02866 -0.00022 36 3S -0.01651 -0.00851 -0.00983 0.00493 -0.00132 37 3PX -0.00849 -0.01926 0.00665 -0.00120 0.00046 38 3PY 0.00983 -0.00666 -0.02589 0.00682 -0.00110 39 3PZ 0.00495 -0.00120 -0.00684 -0.01154 -0.00039 40 4XX -0.00133 0.00046 0.00111 -0.00039 0.00029 41 4YY 0.00004 -0.00018 0.00046 0.00016 -0.00003 42 4ZZ -0.00027 -0.00008 0.00050 0.00025 -0.00017 43 4XY -0.00058 -0.00195 0.00033 0.00002 0.00005 44 4XZ 0.00122 -0.00001 -0.00063 -0.00094 0.00021 45 4YZ 0.00102 0.00010 -0.00028 -0.00195 0.00006 46 4 C 1S 0.00314 0.00763 -0.00225 -0.00435 0.00050 47 2S -0.01257 -0.01725 0.00833 0.00986 -0.00114 48 2PX 0.04356 0.01550 -0.00740 -0.02581 0.00462 49 2PY -0.02195 -0.03569 -0.00190 0.01586 -0.00155 50 2PZ -0.00308 -0.01535 -0.00696 -0.01922 0.00777 51 3S -0.02021 0.00345 0.03605 -0.00080 -0.00171 52 3PX 0.01797 -0.00548 -0.00728 -0.00962 0.00262 53 3PY -0.00353 -0.00390 0.00645 -0.00591 -0.00073 54 3PZ 0.00652 -0.00450 -0.00471 -0.02331 0.00606 55 4XX 0.00010 0.00125 -0.00021 -0.00033 0.00001 56 4YY 0.00087 0.00062 -0.00066 -0.00031 0.00021 57 4ZZ 0.00006 -0.00007 0.00002 -0.00046 -0.00002 58 4XY -0.00552 -0.00399 0.00269 0.00235 0.00010 59 4XZ -0.00036 -0.00040 0.00042 0.00067 0.00001 60 4YZ 0.00275 0.00265 -0.00127 -0.00073 0.00033 61 5 H 1S -0.05031 -0.02204 0.00711 0.00982 0.00480 62 2S -0.04492 -0.03579 0.00487 0.01818 0.00239 63 6 H 1S 0.03328 0.02686 -0.00602 -0.01479 0.00071 64 2S 0.04003 0.03864 -0.01543 -0.02355 0.00140 65 7 C 1S 0.00721 0.00469 0.00297 0.00876 -0.00297 66 2S 0.01253 -0.02504 -0.01591 -0.02332 0.00542 67 2PX 0.09671 -0.08194 -0.04195 -0.05929 -0.00138 68 2PY 0.03818 -0.04941 -0.00823 -0.04466 0.00432 69 2PZ 0.11405 -0.06408 -0.03974 -0.04217 0.00509 70 3S -0.02764 -0.01946 -0.00904 -0.00243 0.00559 71 3PX -0.01187 -0.02289 -0.00437 -0.01929 0.00123 72 3PY 0.00956 -0.02539 -0.00186 -0.02491 0.00184 73 3PZ 0.02456 -0.02548 -0.00839 -0.00775 0.00219 74 4XX 0.01594 0.00143 -0.00588 -0.00591 0.00026 75 4YY -0.00404 0.00106 0.00391 0.00220 -0.00041 76 4ZZ -0.00941 0.00013 0.00360 0.00524 -0.00006 77 4XY 0.00505 -0.00188 0.00281 -0.00308 -0.00026 78 4XZ 0.01268 -0.00490 -0.00428 -0.00160 -0.00049 79 4YZ 0.00409 -0.00269 0.00117 -0.00002 -0.00001 80 8 H 1S -0.07205 0.01924 0.02003 0.01882 0.00016 81 2S -0.08267 0.02340 0.02522 0.03651 -0.00123 82 9 C 1S 0.00156 -0.00324 -0.00159 -0.00336 -0.00018 83 2S -0.01553 0.01142 0.00910 0.00916 0.00003 84 2PX 0.00691 0.01130 -0.01387 0.00841 -0.00013 85 2PY -0.04302 0.02471 0.01161 0.03324 -0.00314 86 2PZ -0.02022 0.02578 -0.00768 0.00084 0.00002 87 3S -0.01417 0.00657 0.02120 -0.00771 0.00119 88 3PX -0.00739 0.00067 0.00163 0.00835 -0.00051 89 3PY -0.02620 0.00869 0.01487 0.01285 -0.00254 90 3PZ -0.00779 0.01143 -0.00274 -0.01076 0.00140 91 4XX -0.00084 -0.00057 -0.00030 -0.00071 -0.00011 92 4YY 0.00025 0.00079 -0.00025 0.00068 0.00014 93 4ZZ 0.00101 -0.00106 0.00037 -0.00089 0.00007 94 4XY 0.00218 -0.00239 -0.00197 -0.00148 -0.00003 95 4XZ 0.00211 0.00066 -0.00206 -0.00016 0.00003 96 4YZ 0.00387 -0.00286 -0.00156 -0.00176 0.00019 97 10 H 1S 0.02248 -0.02124 0.00154 -0.01135 0.00121 98 2S 0.02264 -0.02209 -0.00264 -0.01683 0.00121 99 11 H 1S -0.00043 -0.00123 0.01350 0.00173 0.00032 100 2S 0.00970 -0.00245 0.00507 0.00617 -0.00038 101 12 H 1S 0.10882 0.00619 0.10078 -0.00385 -0.00872 102 2S 0.03526 0.00484 0.08475 -0.00384 -0.00704 103 13 C 1S 0.00511 -0.00038 -0.00534 0.00370 0.00060 104 2S -0.00563 -0.00035 0.00840 -0.00953 -0.00136 105 2PX 0.00481 -0.01629 -0.00120 -0.00441 -0.00077 106 2PY -0.02476 0.00429 0.01376 -0.03365 -0.00206 107 2PZ -0.01269 0.00098 0.02870 0.02367 0.00274 108 3S -0.00801 0.00183 0.02921 -0.01115 -0.00284 109 3PX 0.00403 -0.01125 -0.00109 -0.00298 -0.00019 110 3PY -0.01270 0.00212 0.01684 -0.02060 -0.00089 111 3PZ -0.00752 0.00058 0.01117 0.01646 0.00094 112 4XX 0.00006 0.00000 0.00103 0.00144 0.00022 113 4YY 0.00020 0.00006 -0.00027 -0.00026 -0.00021 114 4ZZ 0.00029 0.00000 -0.00108 -0.00058 0.00004 115 4XY -0.00049 0.00090 0.00005 0.00053 0.00001 116 4XZ 0.00060 0.00011 -0.00012 0.00006 -0.00010 117 4YZ -0.00186 0.00023 0.00077 -0.00414 0.00014 118 14 H 1S -0.00124 0.00609 0.00731 0.01689 0.00113 119 2S 0.00437 -0.00034 0.00217 0.01791 0.00152 120 15 H 1S 0.00493 -0.00754 0.00675 0.01388 0.00034 121 2S 0.00979 -0.00411 -0.00031 0.01466 0.00088 122 16 C 1S -0.00168 0.00127 0.01018 -0.01118 0.00221 123 2S 0.00892 -0.00247 -0.01755 0.03189 -0.00526 124 2PX -0.00779 0.01485 0.00290 0.01500 -0.00173 125 2PY 0.02687 -0.00496 -0.01331 0.05653 -0.00089 126 2PZ -0.10019 0.00769 0.02390 -0.12092 0.00810 127 3S -0.02361 -0.00447 -0.01870 0.03910 -0.00485 128 3PX -0.00615 0.00749 0.00139 0.00818 -0.00082 129 3PY 0.01489 -0.00520 -0.00707 0.02431 -0.00155 130 3PZ 0.00190 0.00003 -0.00309 -0.06861 0.00305 131 4XX -0.00480 0.00068 -0.00004 -0.00293 0.00043 132 4YY -0.00164 0.00011 0.00376 -0.00171 -0.00021 133 4ZZ 0.00950 -0.00059 -0.00274 0.00251 -0.00010 134 4XY -0.00016 0.00154 0.00035 0.00071 -0.00008 135 4XZ -0.00148 -0.00383 0.00032 -0.00054 -0.00010 136 4YZ -0.00501 0.00015 -0.00346 -0.00427 0.00035 137 17 H 1S -0.01624 0.00017 -0.00806 -0.01933 0.00183 138 2S -0.03636 0.01453 0.00061 -0.01941 0.00381 139 18 H 1S -0.02842 0.00082 -0.00470 -0.01448 0.00026 140 2S -0.02871 -0.00678 -0.00295 -0.02283 0.00218 141 19 O 1S 0.00857 -0.00087 -0.00295 -0.00219 0.00046 142 2S -0.01770 0.00019 0.00555 0.00098 -0.00085 143 2PX -0.01717 -0.00542 0.01870 -0.00811 0.00008 144 2PY -0.01284 -0.01871 0.00295 -0.01410 0.00024 145 2PZ -0.01720 0.00322 0.01737 0.01236 -0.00063 146 3S -0.04117 0.00368 0.01216 0.02491 -0.00307 147 3PX -0.00892 -0.00586 0.01175 -0.00183 -0.00054 148 3PY -0.01279 -0.01278 0.00265 -0.00707 0.00022 149 3PZ -0.01261 0.00067 0.01446 0.00821 -0.00037 150 4XX -0.00088 0.00014 0.00016 -0.00030 0.00016 151 4YY 0.00037 -0.00081 0.00006 -0.00180 0.00009 152 4ZZ 0.00322 -0.00126 -0.00142 -0.00132 0.00009 153 4XY -0.00167 0.00041 0.00111 0.00032 -0.00007 154 4XZ -0.00027 0.00049 0.00010 0.00018 -0.00002 155 4YZ -0.00024 -0.00036 0.00032 -0.00009 0.00002 156 20 O 1S -0.00385 0.00320 0.00824 -0.00363 -0.00106 157 2S 0.01447 -0.00537 -0.01958 0.00658 0.00235 158 2PX -0.13026 0.04348 0.04713 0.02832 0.01107 159 2PY -0.05013 -0.03126 -0.00721 0.03214 -0.00130 160 2PZ -0.21078 0.01235 0.09266 0.05399 0.00210 161 3S 0.00136 -0.00045 -0.02531 0.00960 0.00144 162 3PX -0.10160 0.03364 0.03669 0.01916 0.00675 163 3PY -0.03473 -0.02102 -0.00416 0.02407 -0.00130 164 3PZ -0.15862 0.01451 0.06880 0.04388 0.00207 165 4XX -0.00101 -0.00232 0.00019 -0.00030 0.00044 166 4YY 0.00426 0.00178 0.00069 -0.00207 -0.00004 167 4ZZ -0.00051 0.00068 0.00017 0.00103 -0.00017 168 4XY 0.00473 -0.00301 -0.00179 -0.00101 -0.00042 169 4XZ -0.00125 -0.00076 0.00105 0.00030 -0.00004 170 4YZ 0.00672 0.00009 -0.00278 -0.00128 -0.00013 171 21 C 1S -0.00495 0.00080 0.00010 0.00134 0.00012 172 2S 0.00613 -0.00110 0.00296 -0.00718 -0.00001 173 2PX 0.01995 0.00081 -0.00019 -0.01762 -0.00108 174 2PY -0.00007 0.00375 0.01075 -0.00207 -0.00139 175 2PZ 0.00881 0.00730 -0.01124 0.00738 -0.00034 176 3S 0.00485 -0.00569 0.00256 -0.00562 -0.00032 177 3PX -0.00281 0.00060 0.00498 -0.00529 -0.00028 178 3PY -0.01329 -0.00314 0.00641 0.00193 -0.00079 179 3PZ -0.02535 0.00833 0.00870 0.01260 0.00027 180 4XX -0.00737 0.00153 0.00335 0.00162 0.00041 181 4YY -0.00194 -0.00101 0.00069 0.00108 -0.00024 182 4ZZ 0.00961 -0.00041 -0.00452 -0.00254 -0.00013 183 4XY -0.00310 0.00200 0.00163 0.00092 0.00020 184 4XZ -0.00169 -0.00046 0.00014 0.00118 0.00002 185 4YZ -0.00730 0.00042 0.00189 0.00177 0.00020 186 22 H 1S 0.03377 0.00165 -0.01711 -0.00737 -0.00055 187 2S 0.06899 -0.00355 -0.03403 -0.01822 -0.00108 188 23 H 1S -0.03075 0.00274 0.01238 0.01076 0.00146 189 2S -0.05232 0.00821 0.02149 0.01681 0.00180 26 27 28 29 30 26 4YY 0.00181 27 4ZZ -0.00071 0.00141 28 4XY 0.00004 0.00006 0.00070 29 4XZ -0.00003 -0.00003 0.00036 0.00115 30 4YZ -0.00008 -0.00020 -0.00004 -0.00003 0.00070 31 3 C 1S -0.00115 -0.00047 -0.00018 -0.00008 0.00015 32 2S 0.00091 -0.00059 0.00033 0.00008 -0.00010 33 2PX 0.00009 0.00059 0.00207 0.00056 -0.00032 34 2PY 0.00167 -0.00151 0.00016 0.00010 -0.00001 35 2PZ -0.00022 0.00012 -0.00006 -0.00097 0.00185 36 3S 0.00004 -0.00028 0.00059 0.00123 -0.00102 37 3PX -0.00018 -0.00008 0.00195 -0.00001 -0.00010 38 3PY -0.00046 -0.00050 0.00033 0.00064 -0.00028 39 3PZ 0.00016 0.00025 -0.00002 -0.00094 0.00195 40 4XX -0.00003 -0.00017 -0.00005 0.00021 -0.00006 41 4YY 0.00021 -0.00005 -0.00002 -0.00001 0.00000 42 4ZZ -0.00005 0.00030 0.00001 -0.00020 0.00009 43 4XY 0.00002 -0.00001 -0.00023 0.00007 -0.00001 44 4XZ -0.00001 -0.00020 -0.00007 0.00012 -0.00002 45 4YZ 0.00000 -0.00009 -0.00001 0.00002 -0.00028 46 4 C 1S -0.00150 0.00046 0.00120 -0.00020 -0.00062 47 2S 0.00352 -0.00087 -0.00225 0.00064 0.00107 48 2PX -0.00149 -0.00316 0.00071 0.00325 -0.00114 49 2PY 0.00691 -0.00175 -0.00607 0.00013 0.00301 50 2PZ 0.00065 -0.00844 -0.00143 0.00651 -0.00095 51 3S 0.00639 -0.00203 -0.00230 -0.00021 0.00166 52 3PX -0.00054 -0.00253 0.00051 0.00282 -0.00098 53 3PY 0.00400 -0.00188 -0.00189 -0.00042 0.00121 54 3PZ 0.00017 -0.00604 -0.00088 0.00456 -0.00017 55 4XX -0.00019 0.00004 0.00026 0.00006 -0.00009 56 4YY -0.00008 -0.00003 -0.00026 -0.00019 0.00014 57 4ZZ -0.00013 0.00009 0.00018 0.00003 -0.00014 58 4XY 0.00018 -0.00003 0.00023 0.00033 -0.00025 59 4XZ 0.00005 0.00001 -0.00004 0.00002 0.00004 60 4YZ -0.00009 -0.00036 -0.00023 0.00015 -0.00009 61 5 H 1S -0.00425 0.00246 0.00348 -0.00145 -0.00186 62 2S -0.00401 0.00327 0.00502 0.00127 -0.00277 63 6 H 1S -0.00235 0.00033 0.00103 -0.00050 -0.00042 64 2S -0.00308 -0.00013 0.00026 -0.00158 0.00020 65 7 C 1S 0.00105 -0.00087 -0.00266 -0.00469 -0.00185 66 2S -0.00305 0.00020 0.00576 0.00946 0.00376 67 2PX -0.00428 -0.00048 0.00565 0.00817 0.00472 68 2PY -0.00786 0.00258 -0.00375 0.00610 -0.00262 69 2PZ -0.00102 -0.00813 0.00631 0.00200 0.00272 70 3S -0.00513 0.00138 0.00600 0.01049 0.00242 71 3PX -0.00247 0.00061 0.00179 0.00324 0.00248 72 3PY -0.00208 0.00003 -0.00144 0.00348 -0.00072 73 3PZ -0.00109 -0.00278 0.00282 0.00133 0.00019 74 4XX -0.00022 -0.00035 -0.00027 -0.00043 0.00019 75 4YY 0.00084 -0.00033 0.00014 -0.00015 0.00006 76 4ZZ -0.00037 0.00061 -0.00026 0.00011 -0.00050 77 4XY 0.00029 -0.00015 0.00019 0.00024 0.00009 78 4XZ -0.00019 0.00011 0.00037 0.00050 0.00005 79 4YZ 0.00027 -0.00038 0.00016 -0.00010 0.00005 80 8 H 1S -0.00308 0.00604 -0.00269 0.00340 -0.00180 81 2S -0.00280 0.00620 -0.00329 0.00031 -0.00326 82 9 C 1S -0.00118 0.00094 -0.00085 -0.00014 -0.00061 83 2S 0.00275 -0.00184 0.00135 0.00016 0.00092 84 2PX 0.00091 -0.00171 0.00099 0.00108 0.00068 85 2PY 0.00704 -0.00199 0.00584 -0.00100 0.00371 86 2PZ 0.00071 -0.00136 0.00017 0.00024 0.00024 87 3S 0.00569 -0.00500 0.00164 0.00000 0.00205 88 3PX 0.00011 0.00038 0.00035 -0.00036 0.00037 89 3PY 0.00447 -0.00088 0.00205 -0.00100 0.00149 90 3PZ 0.00005 -0.00129 0.00039 0.00021 0.00053 91 4XX -0.00019 0.00017 -0.00020 -0.00005 -0.00011 92 4YY 0.00013 -0.00012 0.00033 0.00021 0.00022 93 4ZZ -0.00019 0.00012 -0.00022 -0.00007 -0.00018 94 4XY -0.00019 0.00005 0.00014 0.00016 0.00013 95 4XZ 0.00009 -0.00021 0.00007 0.00006 0.00004 96 4YZ -0.00009 -0.00020 0.00016 0.00010 0.00005 97 10 H 1S -0.00140 0.00027 -0.00077 0.00032 -0.00055 98 2S -0.00219 0.00082 -0.00045 0.00011 -0.00043 99 11 H 1S 0.00028 0.00029 0.00008 0.00000 -0.00015 100 2S 0.00101 -0.00028 0.00025 0.00002 -0.00019 101 12 H 1S 0.01678 -0.00920 0.00081 -0.00007 -0.00071 102 2S 0.01591 -0.00789 0.00069 -0.00028 -0.00039 103 13 C 1S -0.00138 0.00011 -0.00012 0.00030 0.00115 104 2S 0.00291 -0.00059 0.00036 -0.00068 -0.00203 105 2PX 0.00006 0.00064 -0.00006 -0.00105 0.00002 106 2PY 0.00722 -0.00345 0.00064 0.00032 -0.00751 107 2PZ -0.00093 -0.00022 -0.00029 0.00131 0.00129 108 3S 0.00532 -0.00091 0.00020 -0.00151 -0.00240 109 3PX 0.00018 0.00007 0.00005 -0.00021 0.00003 110 3PY 0.00515 -0.00314 0.00035 0.00069 -0.00312 111 3PZ -0.00014 -0.00057 -0.00014 0.00072 0.00064 112 4XX -0.00017 -0.00003 -0.00002 0.00009 0.00027 113 4YY 0.00005 0.00026 0.00004 -0.00006 -0.00033 114 4ZZ -0.00009 -0.00004 0.00000 -0.00001 0.00021 115 4XY -0.00002 0.00002 -0.00006 0.00038 -0.00002 116 4XZ -0.00001 0.00010 0.00001 -0.00012 0.00002 117 4YZ 0.00015 -0.00012 -0.00002 0.00000 0.00024 118 14 H 1S -0.00109 0.00021 -0.00004 0.00148 0.00101 119 2S -0.00166 0.00016 0.00019 0.00285 0.00099 120 15 H 1S -0.00108 0.00096 -0.00014 -0.00106 0.00116 121 2S -0.00199 0.00089 -0.00015 -0.00116 0.00113 122 16 C 1S 0.00155 -0.00579 -0.00026 0.00068 0.00337 123 2S -0.00323 0.01026 0.00066 -0.00127 -0.00651 124 2PX -0.00029 0.00173 -0.00130 0.01111 -0.00080 125 2PY -0.00812 0.00805 -0.00035 -0.00060 0.00500 126 2PZ 0.00248 -0.00346 -0.00101 0.00134 0.00966 127 3S -0.00611 0.01298 0.00073 -0.00195 -0.00724 128 3PX -0.00001 0.00072 -0.00095 0.00538 -0.00039 129 3PY -0.00300 0.00422 0.00016 -0.00032 0.00217 130 3PZ 0.00182 -0.00262 -0.00008 0.00070 0.00530 131 4XX -0.00026 0.00014 -0.00010 -0.00008 0.00048 132 4YY 0.00082 -0.00050 0.00006 -0.00001 -0.00016 133 4ZZ -0.00043 0.00007 0.00004 0.00013 0.00003 134 4XY 0.00004 0.00003 -0.00005 0.00038 -0.00003 135 4XZ -0.00002 0.00020 0.00035 0.00084 0.00003 136 4YZ -0.00039 0.00021 -0.00005 -0.00002 0.00025 137 17 H 1S -0.00265 0.00325 -0.00027 -0.00695 0.00212 138 2S -0.00182 -0.00016 -0.00189 -0.00644 0.00321 139 18 H 1S -0.00289 0.00521 -0.00021 0.00622 0.00200 140 2S -0.00239 0.00199 0.00047 0.00683 0.00313 141 19 O 1S 0.00003 -0.00029 0.00006 0.00007 -0.00002 142 2S -0.00032 0.00053 -0.00021 0.00012 0.00000 143 2PX -0.00150 0.00250 -0.00146 -0.00064 -0.00108 144 2PY -0.00179 0.00146 -0.00184 0.00062 -0.00078 145 2PZ 0.00104 0.00093 0.00035 -0.00076 0.00001 146 3S 0.00025 0.00211 0.00039 -0.00084 0.00037 147 3PX -0.00113 0.00228 -0.00097 -0.00060 -0.00077 148 3PY -0.00158 0.00124 -0.00155 0.00028 -0.00064 149 3PZ 0.00075 0.00065 0.00023 -0.00050 -0.00010 150 4XX -0.00008 -0.00007 -0.00007 0.00004 -0.00006 151 4YY -0.00007 0.00000 -0.00007 0.00008 -0.00005 152 4ZZ -0.00008 -0.00005 0.00003 0.00010 -0.00001 153 4XY 0.00012 0.00004 0.00004 -0.00008 0.00001 154 4XZ 0.00002 0.00002 0.00001 0.00001 0.00000 155 4YZ -0.00007 0.00006 -0.00004 0.00003 -0.00004 156 20 O 1S -0.00005 0.00025 0.00012 0.00038 -0.00031 157 2S 0.00016 -0.00054 -0.00052 -0.00080 0.00038 158 2PX -0.00230 -0.00319 -0.00321 -0.00281 -0.00130 159 2PY -0.00022 -0.00006 -0.00024 0.00017 0.00060 160 2PZ -0.00030 0.00021 -0.00164 -0.00109 -0.00046 161 3S 0.00114 -0.00068 -0.00118 -0.00336 0.00227 162 3PX -0.00148 -0.00150 -0.00279 -0.00271 -0.00057 163 3PY -0.00003 0.00017 0.00004 0.00009 0.00024 164 3PZ -0.00007 0.00002 -0.00155 -0.00097 -0.00074 165 4XX -0.00023 -0.00014 0.00016 0.00037 -0.00001 166 4YY 0.00011 -0.00005 0.00001 0.00003 -0.00010 167 4ZZ -0.00006 0.00016 -0.00011 0.00004 -0.00016 168 4XY -0.00006 0.00019 0.00000 0.00017 -0.00004 169 4XZ 0.00002 -0.00010 0.00003 -0.00012 -0.00001 170 4YZ 0.00012 -0.00003 0.00010 -0.00003 0.00005 171 21 C 1S 0.00025 -0.00017 0.00012 -0.00021 0.00023 172 2S -0.00063 0.00055 -0.00044 0.00084 -0.00048 173 2PX 0.00000 0.00129 -0.00034 0.00089 -0.00016 174 2PY 0.00054 0.00099 0.00067 0.00055 -0.00002 175 2PZ 0.00084 -0.00052 0.00030 -0.00013 0.00026 176 3S -0.00104 0.00104 -0.00063 0.00139 -0.00066 177 3PX -0.00016 0.00075 -0.00057 0.00001 -0.00031 178 3PY -0.00018 0.00091 0.00014 0.00045 -0.00010 179 3PZ 0.00049 -0.00003 -0.00028 -0.00053 -0.00012 180 4XX -0.00009 -0.00009 -0.00010 -0.00020 -0.00009 181 4YY 0.00010 0.00008 0.00009 0.00005 0.00007 182 4ZZ 0.00002 -0.00005 0.00008 0.00012 0.00002 183 4XY 0.00003 -0.00009 -0.00003 -0.00011 -0.00001 184 4XZ -0.00005 -0.00002 0.00002 0.00002 0.00000 185 4YZ -0.00009 -0.00008 -0.00013 -0.00004 -0.00003 186 22 H 1S 0.00025 -0.00018 0.00026 0.00047 0.00018 187 2S 0.00051 -0.00072 0.00098 0.00055 0.00064 188 23 H 1S -0.00050 -0.00046 -0.00041 -0.00077 -0.00032 189 2S -0.00024 -0.00039 -0.00076 -0.00166 -0.00039 31 32 33 34 35 31 3 C 1S 2.05294 32 2S -0.05108 0.30957 33 2PX 0.00160 -0.00242 0.39096 34 2PY 0.00445 -0.00085 -0.00039 0.40662 35 2PZ 0.00024 0.00629 -0.00373 0.00297 0.38430 36 3S -0.22046 0.29870 -0.02785 0.00124 -0.03968 37 3PX 0.00018 0.00403 0.15872 -0.00364 0.00201 38 3PY -0.01952 0.00223 -0.01172 0.16005 -0.02126 39 3PZ 0.00316 -0.00385 0.01338 0.00116 0.16862 40 4XX -0.01369 -0.00721 0.00189 0.00905 -0.00963 41 4YY -0.01740 0.00096 0.00103 -0.02258 0.00007 42 4ZZ -0.01373 -0.00673 -0.00271 0.00947 0.00960 43 4XY 0.00012 -0.00018 0.01211 0.00140 -0.00049 44 4XZ -0.00009 0.00010 -0.01379 -0.00027 -0.00169 45 4YZ 0.00009 0.00008 -0.00077 -0.00118 0.01147 46 4 C 1S 0.01179 -0.01945 -0.05694 -0.02738 0.02802 47 2S -0.02285 0.03534 0.11874 0.05230 -0.06073 48 2PX 0.05019 -0.09961 -0.20251 -0.09732 0.12441 49 2PY 0.02567 -0.05670 -0.12425 -0.05169 0.06148 50 2PZ -0.02581 0.05222 0.12637 0.05107 -0.01385 51 3S 0.02296 -0.00128 0.11266 0.09433 -0.02176 52 3PX -0.00246 -0.01896 -0.08133 -0.03854 0.03073 53 3PY 0.00510 -0.00338 -0.07898 0.00791 0.04388 54 3PZ 0.00086 0.01035 0.04551 0.02074 -0.00298 55 4XX -0.00329 0.00623 -0.00267 0.00683 -0.00629 56 4YY 0.00122 -0.00292 -0.00335 -0.01093 0.00182 57 4ZZ 0.00010 -0.00025 -0.00042 0.00007 0.00796 58 4XY -0.00390 0.00699 0.00763 -0.00295 -0.00643 59 4XZ 0.00261 -0.00534 -0.00562 -0.00517 -0.00418 60 4YZ 0.00197 -0.00366 -0.00630 0.00149 -0.00195 61 5 H 1S -0.00740 0.01695 0.03329 0.01818 -0.01773 62 2S -0.01142 0.02086 0.06370 0.03098 -0.03801 63 6 H 1S 0.01131 -0.02355 -0.04733 0.00062 0.02346 64 2S 0.01496 -0.02308 -0.08773 0.00667 0.04728 65 7 C 1S -0.00241 0.00666 -0.00760 0.01004 -0.00221 66 2S 0.00657 -0.01207 0.02213 -0.01970 0.01236 67 2PX 0.00197 -0.00974 0.00613 -0.00643 0.00456 68 2PY -0.01061 0.02838 -0.03204 0.03772 -0.02425 69 2PZ 0.00320 -0.00873 0.01620 -0.00548 0.00523 70 3S -0.00388 -0.02685 0.02922 -0.07797 -0.03037 71 3PX -0.00022 -0.00428 0.00137 -0.00299 0.00829 72 3PY -0.00453 0.01944 -0.02130 0.04630 -0.00636 73 3PZ -0.00315 -0.00651 0.00671 -0.00398 -0.02175 74 4XX -0.00029 0.00028 -0.00069 0.00026 0.00041 75 4YY -0.00039 0.00038 -0.00094 0.00091 -0.00099 76 4ZZ -0.00015 0.00042 0.00012 0.00021 -0.00068 77 4XY 0.00092 -0.00181 0.00516 -0.00361 0.00350 78 4XZ 0.00018 -0.00102 0.00080 -0.00074 -0.00025 79 4YZ 0.00098 -0.00181 0.00513 -0.00242 0.00293 80 8 H 1S -0.00390 0.01020 -0.01892 0.00947 -0.01541 81 2S -0.00588 0.01164 -0.02750 0.01796 -0.02659 82 9 C 1S 0.01022 -0.02036 0.05329 -0.02225 0.03008 83 2S -0.02120 0.03117 -0.11365 0.04271 -0.06898 84 2PX -0.04512 0.08968 -0.18162 0.08728 -0.13210 85 2PY 0.02037 -0.04392 0.10205 -0.02727 0.05916 86 2PZ -0.03676 0.07259 -0.15583 0.05564 -0.08300 87 3S 0.01904 0.01519 -0.11826 0.06990 -0.02713 88 3PX 0.00050 0.00949 -0.05545 0.03178 -0.05989 89 3PY 0.00586 -0.00702 0.04658 0.00775 0.03862 90 3PZ -0.00130 0.02379 -0.06740 0.02468 -0.01469 91 4XX -0.00355 0.00616 0.00406 0.00484 -0.00845 92 4YY 0.00111 -0.00326 0.00389 -0.01002 0.00253 93 4ZZ 0.00038 -0.00107 0.00034 0.00100 0.01045 94 4XY 0.00294 -0.00530 0.00607 0.00470 0.00482 95 4XZ -0.00468 0.00870 -0.01147 0.00556 -0.00073 96 4YZ 0.00191 -0.00336 0.00366 0.00333 0.00110 97 10 H 1S 0.01118 -0.02250 0.02779 -0.00127 0.03565 98 2S 0.01554 -0.02495 0.04858 0.00034 0.07398 99 11 H 1S -0.05561 0.10460 0.00637 -0.26792 -0.00418 100 2S -0.01435 0.02554 0.01044 -0.23916 -0.01033 101 12 H 1S -0.00252 0.00886 -0.00053 0.00773 0.00087 102 2S -0.00293 0.01471 -0.00341 0.02154 0.00771 103 13 C 1S 0.01031 -0.01732 0.00540 -0.02297 -0.05698 104 2S -0.01949 0.02929 -0.01220 0.04382 0.11501 105 2PX -0.00253 0.00667 0.00960 0.00605 0.02063 106 2PY 0.01902 -0.04136 0.01085 -0.02775 -0.10544 107 2PZ 0.05808 -0.12460 0.02447 -0.10386 -0.27933 108 3S 0.01416 0.00907 -0.02010 0.07697 0.13290 109 3PX -0.00006 0.00124 0.00735 0.00238 0.01131 110 3PY 0.00638 -0.01258 0.01214 -0.00056 -0.04979 111 3PZ 0.00617 -0.03423 0.00246 -0.04360 -0.14792 112 4XX 0.00211 -0.00484 0.00211 -0.00126 -0.00742 113 4YY 0.00095 -0.00253 0.00038 -0.00948 -0.00381 114 4ZZ -0.00505 0.00987 -0.00195 0.00738 0.00528 115 4XY 0.00025 -0.00039 -0.00150 0.00040 -0.00080 116 4XZ 0.00065 -0.00126 -0.01087 -0.00086 -0.00127 117 4YZ -0.00355 0.00674 -0.00089 -0.00475 0.00857 118 14 H 1S 0.00669 -0.01947 0.01730 -0.00055 -0.02915 119 2S 0.01263 -0.02759 0.05740 -0.00569 -0.05124 120 15 H 1S 0.00809 -0.02104 -0.01315 -0.00152 -0.03010 121 2S 0.01139 -0.02502 -0.03085 -0.00401 -0.05822 122 16 C 1S -0.00216 0.00481 -0.00156 0.00949 0.00507 123 2S 0.00471 -0.01076 0.00387 -0.01889 -0.01631 124 2PX -0.00004 -0.00055 -0.00078 -0.00062 -0.00006 125 2PY -0.00889 0.02552 -0.00254 0.03579 0.03488 126 2PZ -0.00373 0.01887 -0.00369 0.01021 0.01999 127 3S -0.00346 -0.01492 0.01045 -0.07171 -0.01759 128 3PX 0.00000 -0.00118 -0.00851 -0.00165 -0.00089 129 3PY -0.00485 0.01690 -0.00075 0.04826 0.02861 130 3PZ 0.00049 0.01095 -0.00158 0.00755 0.01776 131 4XX -0.00041 0.00117 -0.00032 0.00056 0.00067 132 4YY -0.00055 0.00069 -0.00017 0.00145 0.00161 133 4ZZ 0.00002 -0.00085 0.00018 -0.00075 -0.00141 134 4XY 0.00003 -0.00012 -0.00007 -0.00029 -0.00049 135 4XZ -0.00010 0.00028 0.00076 0.00016 0.00050 136 4YZ -0.00136 0.00315 -0.00087 0.00434 0.00857 137 17 H 1S -0.00246 0.00989 -0.00480 0.00825 0.01604 138 2S -0.00396 0.01198 -0.01887 0.01609 0.02142 139 18 H 1S -0.00306 0.01092 0.00120 0.00864 0.01872 140 2S -0.00475 0.01368 0.00332 0.01891 0.02448 141 19 O 1S -0.00212 0.00634 -0.01200 -0.00073 0.00115 142 2S 0.00441 -0.01188 0.02522 0.00241 -0.00030 143 2PX 0.01911 -0.03412 0.07649 -0.01384 0.01528 144 2PY -0.00466 0.01088 -0.01094 -0.00568 -0.01056 145 2PZ 0.01711 -0.02227 0.04534 -0.01767 0.02237 146 3S 0.00724 -0.02757 0.06947 0.00081 -0.02106 147 3PX 0.01399 -0.02847 0.06670 -0.01036 0.00561 148 3PY -0.00368 0.00690 -0.00605 -0.00552 -0.01413 149 3PZ 0.01544 -0.02195 0.04502 -0.01907 0.02605 150 4XX -0.00089 0.00162 -0.00663 0.00171 -0.00183 151 4YY -0.00061 0.00147 -0.00077 -0.00127 0.00013 152 4ZZ 0.00025 0.00013 0.00124 -0.00009 0.00305 153 4XY 0.00073 -0.00181 0.00393 -0.00076 0.00065 154 4XZ -0.00009 0.00073 -0.00107 0.00016 0.00008 155 4YZ 0.00037 -0.00036 0.00039 0.00045 -0.00006 156 20 O 1S -0.00022 -0.00067 0.00082 -0.00061 -0.00147 157 2S -0.00062 0.00255 -0.00549 0.00301 -0.00100 158 2PX -0.00115 0.00942 -0.01089 0.00778 -0.00294 159 2PY 0.00139 -0.00684 0.00748 -0.00978 0.00561 160 2PZ 0.00299 -0.00378 0.00709 -0.00828 0.00390 161 3S 0.00528 -0.00196 0.00322 0.00248 0.02707 162 3PX 0.00001 0.00778 -0.00990 0.00791 0.00440 163 3PY 0.00031 -0.00504 0.00229 -0.00986 0.00098 164 3PZ 0.00214 -0.00157 0.00402 -0.00681 0.00236 165 4XX 0.00005 0.00000 0.00012 0.00047 -0.00057 166 4YY -0.00036 0.00048 -0.00091 0.00039 -0.00145 167 4ZZ -0.00061 0.00065 -0.00219 0.00099 -0.00190 168 4XY -0.00036 0.00033 -0.00078 0.00081 -0.00093 169 4XZ 0.00006 -0.00015 0.00019 -0.00024 0.00022 170 4YZ 0.00009 -0.00036 0.00079 -0.00052 0.00054 171 21 C 1S 0.00098 -0.00191 0.00423 -0.00054 0.00198 172 2S -0.00215 0.00659 -0.01152 0.00278 -0.00579 173 2PX -0.00284 0.00785 -0.01195 0.00228 -0.00758 174 2PY 0.00135 -0.00429 0.01339 0.00408 -0.00103 175 2PZ 0.00168 -0.00530 0.01032 -0.00301 0.00678 176 3S -0.00394 0.00686 -0.02098 0.00565 -0.00246 177 3PX -0.00117 0.00117 -0.00257 0.00053 -0.00208 178 3PY 0.00040 -0.00090 0.00863 -0.00044 -0.00298 179 3PZ 0.00371 -0.00772 0.01915 -0.00508 0.01084 180 4XX 0.00087 -0.00119 0.00295 -0.00053 0.00102 181 4YY 0.00021 -0.00020 -0.00034 -0.00010 0.00020 182 4ZZ -0.00078 0.00120 -0.00237 0.00083 -0.00084 183 4XY -0.00055 0.00099 -0.00276 0.00080 -0.00067 184 4XZ 0.00010 -0.00016 -0.00020 0.00036 0.00016 185 4YZ -0.00077 0.00127 -0.00266 0.00039 -0.00099 186 22 H 1S -0.00242 0.00326 -0.00661 0.00213 -0.00345 187 2S -0.00601 0.00839 -0.01778 0.00510 -0.01293 188 23 H 1S 0.00301 -0.00494 0.01087 -0.00194 0.00420 189 2S 0.00588 -0.01060 0.02541 -0.00556 0.00895 36 37 38 39 40 36 3S 0.38040 37 3PX -0.00714 0.07245 38 3PY 0.03855 -0.00744 0.08357 39 3PZ -0.03930 0.00558 -0.01548 0.08283 40 4XX -0.00692 0.00065 0.00303 -0.00370 0.00138 41 4YY 0.00384 0.00047 -0.00795 0.00012 -0.00063 42 4ZZ -0.00737 -0.00111 0.00289 0.00401 -0.00002 43 4XY -0.00098 0.00415 0.00025 0.00015 0.00013 44 4XZ 0.00076 -0.00482 0.00024 -0.00124 0.00006 45 4YZ -0.00123 -0.00004 -0.00135 0.00402 -0.00028 46 4 C 1S -0.00548 -0.01241 -0.01089 0.00566 -0.00373 47 2S 0.01791 0.03108 0.02312 -0.01566 0.00683 48 2PX -0.11588 -0.07994 -0.04486 0.04485 0.00321 49 2PY -0.03044 -0.06391 -0.00694 0.03056 -0.00627 50 2PZ 0.05850 0.05458 0.02289 -0.00940 0.00705 51 3S -0.05409 0.02515 0.01683 0.00862 0.00766 52 3PX -0.00875 -0.02847 -0.00926 0.00531 0.00208 53 3PY 0.00535 -0.03443 0.00417 0.01769 -0.00283 54 3PZ 0.00607 0.01991 0.00581 -0.00286 0.00569 55 4XX 0.00644 -0.00057 0.00276 -0.00314 0.00025 56 4YY -0.00273 -0.00162 -0.00412 0.00095 -0.00026 57 4ZZ -0.00103 0.00077 -0.00084 0.00309 -0.00029 58 4XY 0.00955 0.00381 -0.00054 -0.00332 -0.00011 59 4XZ -0.00354 -0.00217 -0.00143 -0.00194 -0.00012 60 4YZ -0.00349 -0.00296 0.00098 -0.00136 0.00054 61 5 H 1S 0.03328 0.02686 0.00602 -0.01480 0.00071 62 2S 0.04006 0.03862 0.01544 -0.02358 0.00140 63 6 H 1S -0.05031 -0.02205 -0.00711 0.00981 0.00479 64 2S -0.04495 -0.03579 -0.00489 0.01819 0.00239 65 7 C 1S 0.00157 -0.00324 0.00159 -0.00335 -0.00018 66 2S -0.01550 0.01141 -0.00908 0.00916 0.00003 67 2PX 0.00700 0.01131 0.01393 0.00839 -0.00013 68 2PY 0.04297 -0.02471 0.01158 -0.03325 0.00314 69 2PZ -0.02019 0.02579 0.00770 0.00085 0.00002 70 3S -0.01409 0.00655 -0.02114 -0.00773 0.00119 71 3PX -0.00739 0.00067 -0.00163 0.00835 -0.00051 72 3PY 0.02620 -0.00869 0.01487 -0.01285 0.00254 73 3PZ -0.00777 0.01143 0.00276 -0.01077 0.00141 74 4XX -0.00084 -0.00057 0.00030 -0.00071 -0.00011 75 4YY 0.00026 0.00079 0.00025 0.00068 0.00014 76 4ZZ 0.00101 -0.00106 -0.00037 -0.00089 0.00007 77 4XY -0.00218 0.00239 -0.00197 0.00148 0.00003 78 4XZ 0.00212 0.00066 0.00207 -0.00016 0.00003 79 4YZ -0.00387 0.00286 -0.00156 0.00176 -0.00019 80 8 H 1S 0.02246 -0.02125 -0.00156 -0.01136 0.00121 81 2S 0.02260 -0.02209 0.00262 -0.01684 0.00121 82 9 C 1S 0.00722 0.00468 -0.00297 0.00876 -0.00297 83 2S 0.01256 -0.02503 0.01594 -0.02333 0.00541 84 2PX 0.09680 -0.08191 0.04202 -0.05930 -0.00138 85 2PY -0.03814 0.04940 -0.00821 0.04467 -0.00432 86 2PZ 0.11410 -0.06406 0.03978 -0.04218 0.00509 87 3S -0.02757 -0.01945 0.00909 -0.00242 0.00558 88 3PX -0.01185 -0.02288 0.00439 -0.01929 0.00123 89 3PY -0.00957 0.02538 -0.00187 0.02492 -0.00184 90 3PZ 0.02457 -0.02547 0.00841 -0.00775 0.00219 91 4XX 0.01594 0.00143 0.00587 -0.00591 0.00026 92 4YY -0.00403 0.00106 -0.00391 0.00220 -0.00041 93 4ZZ -0.00942 0.00013 -0.00361 0.00524 -0.00006 94 4XY -0.00505 0.00188 0.00281 0.00308 0.00026 95 4XZ 0.01269 -0.00489 0.00429 -0.00161 -0.00049 96 4YZ -0.00409 0.00270 0.00117 0.00002 0.00001 97 10 H 1S -0.07208 0.01923 -0.02005 0.01882 0.00016 98 2S -0.08273 0.02338 -0.02527 0.03652 -0.00123 99 11 H 1S 0.10883 0.00618 -0.10078 -0.00385 -0.00872 100 2S 0.03527 0.00483 -0.08475 -0.00384 -0.00704 101 12 H 1S -0.00043 -0.00123 -0.01350 0.00174 0.00032 102 2S 0.00969 -0.00244 -0.00507 0.00618 -0.00038 103 13 C 1S -0.00168 0.00127 -0.01017 -0.01118 0.00221 104 2S 0.00887 -0.00247 0.01752 0.03189 -0.00526 105 2PX -0.00779 0.01484 -0.00291 0.01501 -0.00174 106 2PY -0.02691 0.00496 -0.01333 -0.05654 0.00090 107 2PZ -0.10010 0.00772 -0.02384 -0.12093 0.00811 108 3S -0.02371 -0.00447 0.01863 0.03911 -0.00485 109 3PX -0.00615 0.00749 -0.00138 0.00818 -0.00082 110 3PY -0.01489 0.00520 -0.00707 -0.02431 0.00155 111 3PZ 0.00195 0.00005 0.00313 -0.06862 0.00305 112 4XX -0.00479 0.00068 0.00004 -0.00293 0.00043 113 4YY -0.00164 0.00011 -0.00377 -0.00171 -0.00021 114 4ZZ 0.00950 -0.00059 0.00274 0.00251 -0.00010 115 4XY 0.00016 -0.00154 0.00035 -0.00071 0.00008 116 4XZ -0.00148 -0.00383 -0.00032 -0.00054 -0.00010 117 4YZ 0.00501 -0.00015 -0.00346 0.00427 -0.00035 118 14 H 1S -0.01621 0.00018 0.00807 -0.01933 0.00183 119 2S -0.03632 0.01453 -0.00058 -0.01942 0.00381 120 15 H 1S -0.02841 0.00082 0.00472 -0.01448 0.00026 121 2S -0.02867 -0.00678 0.00299 -0.02283 0.00218 122 16 C 1S 0.00511 -0.00038 0.00535 0.00370 0.00060 123 2S -0.00568 -0.00035 -0.00843 -0.00953 -0.00136 124 2PX 0.00476 -0.01630 0.00118 -0.00442 -0.00077 125 2PY 0.02480 -0.00428 0.01378 0.03365 0.00206 126 2PZ -0.01261 0.00098 -0.02865 0.02367 0.00274 127 3S -0.00810 0.00182 -0.02927 -0.01116 -0.00284 128 3PX 0.00401 -0.01125 0.00109 -0.00298 -0.00019 129 3PY 0.01270 -0.00212 0.01684 0.02060 0.00089 130 3PZ -0.00748 0.00057 -0.01114 0.01646 0.00094 131 4XX 0.00006 0.00000 -0.00103 0.00144 0.00022 132 4YY 0.00020 0.00006 0.00027 -0.00026 -0.00021 133 4ZZ 0.00029 0.00000 0.00109 -0.00058 0.00004 134 4XY 0.00049 -0.00090 0.00005 -0.00053 -0.00001 135 4XZ 0.00059 0.00011 0.00011 0.00006 -0.00010 136 4YZ 0.00186 -0.00023 0.00077 0.00414 -0.00014 137 17 H 1S -0.00119 0.00609 -0.00729 0.01690 0.00113 138 2S 0.00443 -0.00033 -0.00213 0.01793 0.00152 139 18 H 1S 0.00492 -0.00754 -0.00675 0.01387 0.00034 140 2S 0.00981 -0.00411 0.00033 0.01464 0.00088 141 19 O 1S -0.00386 0.00320 -0.00825 -0.00362 -0.00106 142 2S 0.01447 -0.00537 0.01959 0.00658 0.00235 143 2PX -0.13036 0.04346 -0.04720 0.02833 0.01107 144 2PY 0.05012 0.03128 -0.00724 -0.03214 0.00130 145 2PZ -0.21081 0.01231 -0.09268 0.05398 0.00210 146 3S 0.00137 -0.00046 0.02532 0.00958 0.00144 147 3PX -0.10167 0.03362 -0.03674 0.01917 0.00676 148 3PY 0.03473 0.02103 -0.00418 -0.02408 0.00130 149 3PZ -0.15865 0.01448 -0.06882 0.04388 0.00207 150 4XX -0.00101 -0.00232 -0.00019 -0.00030 0.00044 151 4YY 0.00426 0.00179 -0.00069 -0.00207 -0.00004 152 4ZZ -0.00051 0.00068 -0.00017 0.00103 -0.00017 153 4XY -0.00473 0.00300 -0.00179 0.00101 0.00042 154 4XZ -0.00125 -0.00076 -0.00105 0.00030 -0.00004 155 4YZ -0.00672 -0.00009 -0.00278 0.00128 0.00013 156 20 O 1S 0.00857 -0.00087 0.00295 -0.00219 0.00046 157 2S -0.01770 0.00019 -0.00555 0.00098 -0.00085 158 2PX -0.01728 -0.00541 -0.01877 -0.00811 0.00008 159 2PY 0.01291 0.01870 0.00298 0.01409 -0.00024 160 2PZ -0.01722 0.00322 -0.01739 0.01235 -0.00063 161 3S -0.04120 0.00368 -0.01218 0.02492 -0.00307 162 3PX -0.00901 -0.00586 -0.01181 -0.00182 -0.00054 163 3PY 0.01284 0.01277 0.00267 0.00706 -0.00022 164 3PZ -0.01263 0.00067 -0.01447 0.00820 -0.00037 165 4XX -0.00088 0.00014 -0.00016 -0.00030 0.00016 166 4YY 0.00037 -0.00081 -0.00006 -0.00180 0.00009 167 4ZZ 0.00323 -0.00126 0.00143 -0.00132 0.00009 168 4XY 0.00167 -0.00041 0.00111 -0.00032 0.00007 169 4XZ -0.00026 0.00049 -0.00010 0.00018 -0.00002 170 4YZ 0.00024 0.00036 0.00032 0.00009 -0.00002 171 21 C 1S -0.00494 0.00079 -0.00010 0.00134 0.00012 172 2S 0.00611 -0.00109 -0.00298 -0.00718 -0.00001 173 2PX 0.01994 0.00083 0.00018 -0.01762 -0.00108 174 2PY 0.00008 -0.00376 0.01076 0.00206 0.00139 175 2PZ 0.00882 0.00730 0.01125 0.00738 -0.00034 176 3S 0.00482 -0.00569 -0.00258 -0.00562 -0.00033 177 3PX -0.00282 0.00060 -0.00499 -0.00530 -0.00028 178 3PY 0.01330 0.00314 0.00641 -0.00193 0.00079 179 3PZ -0.02537 0.00833 -0.00871 0.01260 0.00027 180 4XX -0.00738 0.00153 -0.00335 0.00162 0.00041 181 4YY -0.00194 -0.00101 -0.00069 0.00108 -0.00024 182 4ZZ 0.00961 -0.00041 0.00453 -0.00254 -0.00013 183 4XY 0.00310 -0.00200 0.00163 -0.00092 -0.00020 184 4XZ -0.00169 -0.00046 -0.00014 0.00118 0.00002 185 4YZ 0.00730 -0.00042 0.00189 -0.00177 -0.00020 186 22 H 1S 0.03378 0.00167 0.01712 -0.00737 -0.00055 187 2S 0.06905 -0.00354 0.03406 -0.01822 -0.00109 188 23 H 1S -0.03077 0.00273 -0.01239 0.01076 0.00146 189 2S -0.05235 0.00819 -0.02151 0.01680 0.00180 41 42 43 44 45 41 4YY 0.00181 42 4ZZ -0.00071 0.00141 43 4XY -0.00004 -0.00006 0.00070 44 4XZ -0.00003 -0.00003 -0.00036 0.00115 45 4YZ 0.00008 0.00020 -0.00004 0.00003 0.00070 46 4 C 1S 0.00122 0.00084 -0.00385 0.00407 0.00205 47 2S -0.00247 -0.00238 0.00746 -0.00783 -0.00403 48 2PX 0.00162 0.00129 -0.00771 0.00830 0.00653 49 2PY 0.00912 -0.00014 0.00294 0.00580 -0.00130 50 2PZ -0.00078 -0.00932 0.00630 0.00294 0.00095 51 3S -0.00636 0.00108 0.00672 -0.00795 -0.00277 52 3PX 0.00145 -0.00164 -0.00274 0.00496 0.00232 53 3PY 0.00153 0.00121 -0.00053 0.00382 0.00059 54 3PZ -0.00078 -0.00575 0.00272 0.00318 0.00110 55 4XX -0.00056 -0.00001 -0.00032 0.00009 -0.00012 56 4YY 0.00072 -0.00022 0.00000 0.00008 0.00002 57 4ZZ -0.00006 0.00027 -0.00018 0.00018 0.00038 58 4XY 0.00036 -0.00056 0.00028 0.00005 -0.00015 59 4XZ 0.00035 -0.00007 -0.00015 0.00033 -0.00016 60 4YZ -0.00019 -0.00020 -0.00013 0.00039 0.00008 61 5 H 1S -0.00235 0.00032 -0.00103 -0.00050 0.00042 62 2S -0.00308 -0.00013 -0.00026 -0.00158 -0.00020 63 6 H 1S -0.00425 0.00246 -0.00348 -0.00145 0.00186 64 2S -0.00401 0.00328 -0.00502 0.00127 0.00278 65 7 C 1S -0.00118 0.00094 0.00085 -0.00014 0.00061 66 2S 0.00275 -0.00184 -0.00135 0.00016 -0.00092 67 2PX 0.00091 -0.00171 -0.00098 0.00108 -0.00068 68 2PY -0.00704 0.00199 0.00584 0.00100 0.00371 69 2PZ 0.00071 -0.00136 -0.00017 0.00024 -0.00024 70 3S 0.00569 -0.00500 -0.00164 0.00000 -0.00205 71 3PX 0.00011 0.00038 -0.00035 -0.00036 -0.00037 72 3PY -0.00447 0.00088 0.00205 0.00100 0.00149 73 3PZ 0.00005 -0.00130 -0.00039 0.00021 -0.00053 74 4XX -0.00019 0.00017 0.00020 -0.00005 0.00011 75 4YY 0.00013 -0.00012 -0.00033 0.00021 -0.00022 76 4ZZ -0.00019 0.00012 0.00022 -0.00007 0.00018 77 4XY 0.00019 -0.00005 0.00014 -0.00016 0.00013 78 4XZ 0.00009 -0.00021 -0.00007 0.00006 -0.00004 79 4YZ 0.00009 0.00020 0.00016 -0.00010 0.00005 80 8 H 1S -0.00140 0.00027 0.00077 0.00032 0.00055 81 2S -0.00218 0.00082 0.00045 0.00011 0.00043 82 9 C 1S 0.00105 -0.00087 0.00266 -0.00469 0.00185 83 2S -0.00305 0.00020 -0.00576 0.00946 -0.00376 84 2PX -0.00428 -0.00048 -0.00565 0.00817 -0.00472 85 2PY 0.00786 -0.00258 -0.00375 -0.00610 -0.00262 86 2PZ -0.00102 -0.00813 -0.00631 0.00201 -0.00272 87 3S -0.00514 0.00139 -0.00600 0.01049 -0.00242 88 3PX -0.00247 0.00061 -0.00179 0.00324 -0.00248 89 3PY 0.00208 -0.00003 -0.00144 -0.00348 -0.00072 90 3PZ -0.00109 -0.00278 -0.00282 0.00132 -0.00019 91 4XX -0.00022 -0.00035 0.00027 -0.00043 -0.00019 92 4YY 0.00084 -0.00033 -0.00014 -0.00015 -0.00006 93 4ZZ -0.00037 0.00061 0.00026 0.00011 0.00050 94 4XY -0.00029 0.00015 0.00019 -0.00024 0.00009 95 4XZ -0.00019 0.00011 -0.00037 0.00050 -0.00005 96 4YZ -0.00027 0.00038 0.00016 0.00010 0.00005 97 10 H 1S -0.00308 0.00604 0.00268 0.00340 0.00180 98 2S -0.00280 0.00621 0.00329 0.00031 0.00326 99 11 H 1S 0.01678 -0.00920 -0.00081 -0.00007 0.00071 100 2S 0.01591 -0.00789 -0.00068 -0.00028 0.00039 101 12 H 1S 0.00028 0.00029 -0.00008 0.00000 0.00015 102 2S 0.00101 -0.00027 -0.00025 0.00002 0.00019 103 13 C 1S 0.00155 -0.00579 0.00027 0.00068 -0.00337 104 2S -0.00323 0.01026 -0.00066 -0.00127 0.00651 105 2PX -0.00029 0.00173 0.00130 0.01111 0.00080 106 2PY 0.00812 -0.00805 -0.00035 0.00060 0.00500 107 2PZ 0.00248 -0.00347 0.00102 0.00134 -0.00966 108 3S -0.00611 0.01298 -0.00074 -0.00196 0.00724 109 3PX -0.00001 0.00072 0.00095 0.00538 0.00039 110 3PY 0.00300 -0.00422 0.00016 0.00032 0.00217 111 3PZ 0.00181 -0.00262 0.00008 0.00070 -0.00530 112 4XX -0.00026 0.00014 0.00010 -0.00008 -0.00048 113 4YY 0.00082 -0.00050 -0.00006 -0.00001 0.00016 114 4ZZ -0.00043 0.00007 -0.00004 0.00013 -0.00003 115 4XY -0.00004 -0.00003 -0.00005 -0.00038 -0.00003 116 4XZ -0.00002 0.00020 -0.00035 0.00084 -0.00003 117 4YZ 0.00039 -0.00021 -0.00005 0.00002 0.00025 118 14 H 1S -0.00265 0.00325 0.00027 -0.00695 -0.00212 119 2S -0.00182 -0.00017 0.00189 -0.00644 -0.00321 120 15 H 1S -0.00289 0.00522 0.00021 0.00622 -0.00200 121 2S -0.00239 0.00199 -0.00047 0.00682 -0.00313 122 16 C 1S -0.00138 0.00011 0.00012 0.00030 -0.00115 123 2S 0.00291 -0.00059 -0.00036 -0.00068 0.00203 124 2PX 0.00006 0.00064 0.00006 -0.00105 -0.00002 125 2PY -0.00722 0.00345 0.00064 -0.00032 -0.00751 126 2PZ -0.00094 -0.00022 0.00029 0.00131 -0.00129 127 3S 0.00533 -0.00092 -0.00020 -0.00151 0.00240 128 3PX 0.00018 0.00007 -0.00005 -0.00021 -0.00003 129 3PY -0.00515 0.00314 0.00035 -0.00069 -0.00312 130 3PZ -0.00014 -0.00057 0.00014 0.00072 -0.00064 131 4XX -0.00017 -0.00003 0.00002 0.00009 -0.00027 132 4YY 0.00005 0.00026 -0.00004 -0.00006 0.00033 133 4ZZ -0.00009 -0.00005 0.00000 -0.00001 -0.00021 134 4XY 0.00002 -0.00002 -0.00006 -0.00038 -0.00002 135 4XZ -0.00001 0.00010 -0.00001 -0.00012 -0.00002 136 4YZ -0.00015 0.00012 -0.00002 0.00000 0.00024 137 17 H 1S -0.00109 0.00022 0.00004 0.00148 -0.00101 138 2S -0.00166 0.00017 -0.00019 0.00285 -0.00099 139 18 H 1S -0.00108 0.00095 0.00014 -0.00106 -0.00116 140 2S -0.00199 0.00089 0.00015 -0.00116 -0.00113 141 19 O 1S -0.00005 0.00025 -0.00012 0.00038 0.00031 142 2S 0.00016 -0.00054 0.00052 -0.00080 -0.00038 143 2PX -0.00230 -0.00319 0.00321 -0.00281 0.00130 144 2PY 0.00022 0.00006 -0.00024 -0.00017 0.00060 145 2PZ -0.00030 0.00021 0.00164 -0.00109 0.00046 146 3S 0.00114 -0.00068 0.00118 -0.00336 -0.00227 147 3PX -0.00148 -0.00150 0.00279 -0.00271 0.00057 148 3PY 0.00003 -0.00017 0.00004 -0.00008 0.00024 149 3PZ -0.00007 0.00001 0.00155 -0.00097 0.00074 150 4XX -0.00023 -0.00014 -0.00016 0.00037 0.00001 151 4YY 0.00011 -0.00005 -0.00001 0.00003 0.00010 152 4ZZ -0.00006 0.00016 0.00011 0.00004 0.00016 153 4XY 0.00006 -0.00019 0.00000 -0.00017 -0.00004 154 4XZ 0.00002 -0.00010 -0.00003 -0.00012 0.00001 155 4YZ -0.00012 0.00003 0.00010 0.00003 0.00005 156 20 O 1S 0.00003 -0.00029 -0.00006 0.00007 0.00002 157 2S -0.00032 0.00053 0.00021 0.00012 0.00000 158 2PX -0.00150 0.00250 0.00146 -0.00064 0.00108 159 2PY 0.00179 -0.00146 -0.00184 -0.00062 -0.00078 160 2PZ 0.00104 0.00093 -0.00035 -0.00076 -0.00001 161 3S 0.00025 0.00211 -0.00039 -0.00084 -0.00037 162 3PX -0.00113 0.00228 0.00097 -0.00060 0.00077 163 3PY 0.00158 -0.00125 -0.00155 -0.00028 -0.00064 164 3PZ 0.00075 0.00065 -0.00023 -0.00050 0.00010 165 4XX -0.00008 -0.00007 0.00007 0.00004 0.00006 166 4YY -0.00007 0.00000 0.00007 0.00008 0.00005 167 4ZZ -0.00008 -0.00005 -0.00003 0.00010 0.00001 168 4XY -0.00012 -0.00004 0.00004 0.00008 0.00001 169 4XZ 0.00002 0.00002 -0.00001 0.00001 0.00000 170 4YZ 0.00007 -0.00006 -0.00004 -0.00003 -0.00004 171 21 C 1S 0.00025 -0.00017 -0.00012 -0.00021 -0.00023 172 2S -0.00063 0.00055 0.00044 0.00084 0.00048 173 2PX 0.00000 0.00129 0.00034 0.00089 0.00016 174 2PY -0.00054 -0.00099 0.00067 -0.00055 -0.00002 175 2PZ 0.00084 -0.00052 -0.00030 -0.00013 -0.00026 176 3S -0.00104 0.00104 0.00063 0.00139 0.00066 177 3PX -0.00016 0.00075 0.00057 0.00001 0.00031 178 3PY 0.00018 -0.00091 0.00014 -0.00045 -0.00010 179 3PZ 0.00049 -0.00003 0.00028 -0.00053 0.00012 180 4XX -0.00009 -0.00009 0.00010 -0.00020 0.00009 181 4YY 0.00010 0.00008 -0.00009 0.00005 -0.00007 182 4ZZ 0.00002 -0.00005 -0.00008 0.00012 -0.00002 183 4XY -0.00003 0.00009 -0.00003 0.00011 -0.00001 184 4XZ -0.00005 -0.00002 -0.00002 0.00002 0.00000 185 4YZ 0.00009 0.00008 -0.00013 0.00004 -0.00003 186 22 H 1S 0.00025 -0.00018 -0.00026 0.00048 -0.00019 187 2S 0.00051 -0.00072 -0.00098 0.00055 -0.00064 188 23 H 1S -0.00050 -0.00046 0.00041 -0.00077 0.00032 189 2S -0.00024 -0.00039 0.00076 -0.00166 0.00040 46 47 48 49 50 46 4 C 1S 2.05400 47 2S -0.06268 0.32459 48 2PX -0.00304 -0.00025 0.39151 49 2PY -0.00246 0.00475 -0.00660 0.42447 50 2PZ 0.00137 0.00191 -0.02664 0.00417 0.35113 51 3S -0.17256 0.26701 0.00472 -0.02193 -0.00631 52 3PX 0.00390 0.00389 0.15716 0.00986 0.03980 53 3PY 0.00389 -0.02322 0.01820 0.13335 -0.00430 54 3PZ -0.00141 -0.00140 0.04069 -0.00277 0.21636 55 4XX -0.01715 -0.00315 -0.00117 -0.01404 -0.00027 56 4YY -0.01789 -0.00074 0.00436 0.01044 -0.00193 57 4ZZ -0.01234 -0.01295 -0.00017 -0.00346 0.00088 58 4XY 0.00246 -0.00481 -0.01188 0.00402 0.01228 59 4XZ 0.00355 -0.00721 -0.00022 0.00813 -0.00096 60 4YZ -0.00116 0.00238 0.01236 -0.00202 0.00676 61 5 H 1S 0.01320 -0.02667 -0.01731 -0.04298 0.00905 62 2S 0.01604 -0.02654 -0.04728 -0.07786 0.02260 63 6 H 1S -0.06269 0.11750 0.19262 -0.15419 -0.09488 64 2S -0.01614 0.03036 0.17587 -0.13000 -0.08553 65 7 C 1S -0.00171 0.00302 -0.01050 0.00238 -0.01215 66 2S 0.00267 -0.00469 0.02354 -0.00464 0.03158 67 2PX 0.00573 -0.01044 0.03003 -0.01224 0.03351 68 2PY -0.00364 0.00880 -0.00945 -0.00623 0.01928 69 2PZ 0.00121 0.00001 0.01249 -0.00464 0.02165 70 3S 0.00723 -0.01246 0.04061 -0.01428 0.05435 71 3PX 0.00143 -0.00528 0.00620 -0.00619 -0.00360 72 3PY -0.00292 0.00781 0.00073 -0.00136 0.02879 73 3PZ 0.00413 -0.00344 0.00373 -0.01526 0.01514 74 4XX 0.00017 -0.00055 -0.00210 -0.00173 -0.00293 75 4YY -0.00014 0.00042 0.00138 0.00155 0.00187 76 4ZZ -0.00016 0.00031 -0.00027 -0.00047 0.00038 77 4XY -0.00002 0.00050 0.00068 -0.00005 0.00192 78 4XZ 0.00045 -0.00054 0.00222 -0.00087 0.00297 79 4YZ -0.00028 0.00057 -0.00082 0.00057 -0.00009 80 8 H 1S -0.00019 0.00004 -0.00120 -0.00138 0.00247 81 2S 0.00091 -0.00175 -0.01303 -0.00765 -0.02103 82 9 C 1S -0.00387 0.00646 -0.01410 -0.00316 -0.00120 83 2S 0.00748 -0.01574 0.03433 0.00844 0.00311 84 2PX 0.00791 -0.02330 0.02223 0.00391 -0.01248 85 2PY -0.00302 0.00674 -0.01233 -0.00287 0.00167 86 2PZ 0.00383 -0.00614 0.01802 0.00390 -0.01683 87 3S 0.01283 -0.02405 0.07858 0.00466 0.03072 88 3PX 0.00783 -0.00829 -0.00100 -0.00083 -0.01745 89 3PY -0.00254 0.00762 -0.02025 -0.00389 -0.01107 90 3PZ 0.00156 -0.00810 0.03149 -0.01145 -0.00391 91 4XX -0.00213 0.00447 -0.01152 -0.00425 -0.00015 92 4YY 0.00031 -0.00125 0.00414 0.00160 0.00133 93 4ZZ 0.00035 -0.00152 0.00456 0.00060 0.00092 94 4XY -0.00040 0.00096 -0.00141 -0.00092 0.00156 95 4XZ 0.00116 -0.00243 0.00354 0.00090 0.00047 96 4YZ 0.00003 0.00016 -0.00011 -0.00092 0.00227 97 10 H 1S 0.00187 -0.00540 0.01393 0.00129 0.01523 98 2S 0.00089 -0.00407 0.00961 -0.00844 0.00001 99 11 H 1S 0.00910 -0.01805 0.01759 0.03300 -0.00977 100 2S 0.00921 -0.01745 0.02835 0.06006 -0.01608 101 12 H 1S -0.00791 0.01668 -0.00140 0.02922 0.00042 102 2S -0.01080 0.02235 -0.00879 0.05350 0.00558 103 13 C 1S -0.00289 0.00499 -0.00430 -0.00188 0.01066 104 2S 0.00455 -0.01390 0.01181 0.00464 -0.02717 105 2PX 0.00707 -0.01963 0.01283 0.00865 -0.01204 106 2PY -0.00107 0.00355 -0.00216 0.00164 0.00292 107 2PZ -0.00893 0.02428 -0.03449 -0.00610 0.01230 108 3S 0.01139 -0.01700 0.01032 -0.00013 -0.06676 109 3PX 0.00703 -0.01002 0.00472 0.01357 0.00372 110 3PY -0.00126 0.00673 -0.00340 -0.00031 0.02332 111 3PZ -0.00879 0.01582 -0.03196 0.00335 0.01013 112 4XX -0.00108 0.00178 -0.00118 -0.00098 0.00228 113 4YY 0.00024 -0.00102 0.00137 0.00133 -0.00356 114 4ZZ -0.00041 0.00034 -0.00222 -0.00212 0.00207 115 4XY -0.00022 0.00064 -0.00005 0.00033 0.00017 116 4XZ 0.00167 -0.00394 0.00592 0.00294 -0.00763 117 4YZ 0.00023 -0.00088 0.00283 0.00131 0.00074 118 14 H 1S -0.00777 0.01915 -0.02530 -0.01287 0.01602 119 2S -0.01016 0.02794 -0.03860 -0.01836 0.05536 120 15 H 1S 0.00364 -0.01011 0.00548 0.00453 -0.01993 121 2S 0.00398 -0.00995 0.02048 -0.00120 -0.00795 122 16 C 1S -0.00194 0.00375 0.00201 0.00190 0.01491 123 2S 0.00377 -0.00610 -0.00743 -0.00446 -0.03351 124 2PX 0.00121 -0.00332 -0.00822 -0.00493 -0.02146 125 2PY -0.00363 0.00793 -0.01998 -0.00792 -0.00086 126 2PZ -0.00524 0.00792 0.01627 0.01292 0.05385 127 3S 0.00694 -0.01571 -0.01082 -0.01110 -0.07481 128 3PX -0.00122 -0.00014 0.00259 0.00515 -0.00650 129 3PY -0.00240 0.00681 -0.02236 -0.00424 -0.01080 130 3PZ -0.00349 0.00578 0.00854 0.01263 0.03009 131 4XX -0.00033 0.00051 0.00082 0.00004 0.00329 132 4YY -0.00017 0.00027 -0.00054 0.00136 -0.00210 133 4ZZ 0.00045 -0.00070 -0.00036 -0.00222 -0.00030 134 4XY 0.00002 0.00021 -0.00098 -0.00105 -0.00103 135 4XZ -0.00006 0.00022 -0.00117 0.00039 -0.00318 136 4YZ 0.00019 -0.00085 0.00135 -0.00023 0.00109 137 17 H 1S -0.00038 -0.00003 0.00897 0.00157 0.02116 138 2S 0.00016 -0.00282 0.02542 0.00373 0.04047 139 18 H 1S -0.00053 0.00087 -0.00570 -0.00267 -0.00376 140 2S -0.00086 0.00174 0.00197 -0.00750 0.01753 141 19 O 1S 0.00131 -0.00325 0.00792 0.00276 0.00031 142 2S -0.00367 0.00742 -0.01462 -0.00730 0.00301 143 2PX -0.01074 0.02803 -0.04571 -0.01872 0.01297 144 2PY 0.00080 0.00591 -0.00505 0.00053 -0.00388 145 2PZ -0.00083 -0.00103 0.00132 -0.00256 0.01807 146 3S -0.00364 0.01688 -0.06024 -0.01235 -0.01716 147 3PX -0.00734 0.02205 -0.04490 -0.01189 0.00259 148 3PY 0.00038 0.00502 -0.00919 -0.00088 -0.00488 149 3PZ -0.00195 0.00080 0.00281 -0.00306 0.01966 150 4XX 0.00009 -0.00081 0.00287 0.00047 0.00075 151 4YY -0.00034 -0.00004 0.00105 -0.00004 0.00110 152 4ZZ -0.00029 -0.00056 0.00165 -0.00056 0.00173 153 4XY -0.00039 0.00135 -0.00213 -0.00061 0.00034 154 4XZ -0.00005 -0.00014 0.00043 0.00005 0.00005 155 4YZ -0.00003 -0.00011 0.00026 -0.00031 0.00086 156 20 O 1S -0.00025 0.00110 0.00118 0.00027 0.00413 157 2S 0.00096 -0.00324 -0.00115 -0.00140 -0.00615 158 2PX -0.00241 0.00359 -0.02379 -0.00031 -0.02764 159 2PY 0.00238 -0.00164 0.00484 -0.00099 -0.00006 160 2PZ -0.00015 -0.00183 -0.00182 0.00043 -0.00229 161 3S 0.00031 -0.00518 -0.00964 0.00011 -0.03689 162 3PX -0.00243 0.00278 -0.01973 0.00224 -0.02934 163 3PY 0.00214 -0.00226 0.00674 0.00042 0.00130 164 3PZ -0.00021 -0.00106 0.00023 0.00052 0.00077 165 4XX -0.00003 0.00017 0.00065 -0.00019 0.00230 166 4YY 0.00004 -0.00004 0.00037 -0.00005 0.00132 167 4ZZ 0.00029 -0.00050 0.00071 -0.00043 0.00078 168 4XY 0.00008 -0.00009 0.00065 -0.00016 0.00126 169 4XZ 0.00002 -0.00005 0.00034 0.00004 0.00025 170 4YZ -0.00002 0.00017 -0.00015 0.00022 -0.00021 171 21 C 1S -0.00033 0.00022 -0.00126 -0.00142 0.00020 172 2S 0.00092 -0.00168 0.00426 0.00085 0.00155 173 2PX 0.00180 -0.00340 0.00724 0.00289 0.00203 174 2PY -0.00331 0.00527 -0.00898 -0.00406 0.00699 175 2PZ 0.00010 0.00005 -0.00452 -0.00073 -0.00888 176 3S 0.00116 -0.00176 0.00630 0.01153 -0.00492 177 3PX -0.00071 0.00113 -0.00074 0.00570 0.00049 178 3PY -0.00167 0.00375 -0.00654 -0.00236 0.00361 179 3PZ -0.00097 0.00162 -0.00866 -0.00177 -0.00632 180 4XX -0.00048 0.00108 -0.00217 -0.00108 0.00000 181 4YY 0.00036 -0.00096 0.00180 0.00027 0.00087 182 4ZZ 0.00017 -0.00026 0.00074 0.00012 -0.00055 183 4XY 0.00013 -0.00066 0.00064 0.00041 -0.00103 184 4XZ 0.00007 -0.00023 0.00050 -0.00024 0.00054 185 4YZ 0.00029 -0.00038 0.00037 0.00044 -0.00130 186 22 H 1S 0.00080 -0.00081 0.00181 0.00090 -0.00302 187 2S 0.00129 -0.00189 0.00656 -0.00040 0.00087 188 23 H 1S -0.00200 0.00420 -0.00883 -0.00318 -0.00027 189 2S -0.00364 0.00725 -0.01711 -0.00412 -0.00176 51 52 53 54 55 51 3S 0.27817 52 3PX -0.01293 0.07868 53 3PY -0.01704 0.01032 0.05706 54 3PZ 0.00119 0.04558 -0.00112 0.14458 55 4XX -0.00097 -0.00033 -0.00329 0.00000 0.00096 56 4YY -0.00163 0.00162 0.00238 -0.00058 -0.00037 57 4ZZ -0.00891 -0.00049 0.00013 0.00034 0.00027 58 4XY -0.00667 -0.00219 0.00023 0.00564 -0.00003 59 4XZ -0.00706 0.00019 0.00242 -0.00036 -0.00021 60 4YZ 0.00227 0.00611 -0.00014 0.00631 0.00011 61 5 H 1S -0.04593 -0.00296 -0.02235 0.00148 0.00150 62 2S -0.04420 -0.01161 -0.03623 0.00476 0.00295 63 6 H 1S 0.11583 0.06124 -0.04353 -0.02993 0.00403 64 2S 0.04426 0.05404 -0.02568 -0.02537 0.00419 65 7 C 1S 0.00571 -0.00564 0.00405 -0.01050 -0.00012 66 2S -0.00586 0.01193 -0.00577 0.02605 0.00006 67 2PX -0.04522 0.03175 -0.01741 0.02775 0.00108 68 2PY 0.00651 0.00032 -0.00119 0.01480 0.00109 69 2PZ -0.01894 0.01425 -0.00386 0.01647 -0.00016 70 3S -0.02404 0.02244 -0.02297 0.04349 -0.00004 71 3PX -0.00502 0.00229 -0.00541 0.00087 0.00046 72 3PY 0.00572 0.00850 0.00376 0.01934 0.00103 73 3PZ -0.01478 0.00794 -0.01008 0.01043 0.00057 74 4XX 0.00011 -0.00231 0.00022 -0.00137 -0.00001 75 4YY 0.00033 0.00179 0.00101 0.00103 0.00003 76 4ZZ 0.00056 -0.00013 -0.00094 -0.00028 0.00001 77 4XY 0.00082 0.00027 -0.00043 0.00144 -0.00020 78 4XZ -0.00423 0.00261 -0.00164 0.00200 0.00004 79 4YZ 0.00109 -0.00044 0.00008 -0.00038 -0.00018 80 8 H 1S 0.00734 -0.00276 -0.00181 0.00163 0.00073 81 2S 0.00274 -0.00880 -0.00461 -0.01677 0.00113 82 9 C 1S 0.01378 -0.01495 -0.00667 -0.00344 -0.00164 83 2S -0.02982 0.03251 0.01120 0.00858 0.00333 84 2PX -0.01801 0.01716 0.02739 0.00375 0.00827 85 2PY 0.01087 -0.00932 -0.00538 -0.00723 -0.00204 86 2PZ -0.02381 0.01825 0.01022 -0.00603 0.00467 87 3S -0.01265 0.04973 0.02501 0.03386 0.00343 88 3PX -0.00034 -0.00109 0.00334 -0.00600 0.00264 89 3PY 0.01312 -0.01085 -0.00017 -0.01375 -0.00069 90 3PZ -0.00409 0.01376 0.00456 0.00459 0.00216 91 4XX -0.00037 -0.00288 -0.00191 -0.00246 0.00021 92 4YY -0.00046 0.00097 -0.00002 0.00153 -0.00023 93 4ZZ 0.00214 0.00046 0.00049 0.00153 -0.00015 94 4XY 0.00183 -0.00107 -0.00141 0.00087 -0.00016 95 4XZ -0.00315 0.00255 0.00318 0.00059 0.00045 96 4YZ -0.00037 0.00058 -0.00013 0.00134 -0.00003 97 10 H 1S 0.00537 0.00466 -0.00005 0.01325 -0.00127 98 2S 0.01679 -0.00653 -0.00403 0.00323 -0.00173 99 11 H 1S -0.06394 0.01668 -0.00171 -0.00932 -0.00299 100 2S -0.05661 0.01751 0.00270 -0.01030 -0.00463 101 12 H 1S 0.05711 -0.00345 0.03047 0.00147 -0.00069 102 2S 0.05662 -0.00386 0.03859 0.00248 -0.00115 103 13 C 1S 0.00864 -0.00346 -0.00140 0.01150 -0.00016 104 2S -0.00549 0.00072 0.00976 -0.02232 -0.00049 105 2PX -0.02703 0.01241 0.02070 -0.01262 -0.00068 106 2PY -0.00565 0.00629 0.00100 0.00352 -0.00060 107 2PZ 0.00222 -0.00413 -0.03624 0.01510 0.00009 108 3S 0.01105 -0.00964 0.01550 -0.04641 -0.00044 109 3PX -0.01289 0.00616 0.01235 0.00012 -0.00070 110 3PY 0.01045 0.00301 0.00199 0.01666 -0.00007 111 3PZ -0.00878 -0.00127 -0.01390 0.00482 0.00064 112 4XX 0.00171 -0.00028 -0.00186 0.00178 0.00002 113 4YY -0.00242 0.00040 -0.00021 -0.00208 -0.00017 114 4ZZ 0.00058 -0.00049 0.00088 0.00071 0.00030 115 4XY 0.00103 -0.00045 -0.00075 0.00034 0.00002 116 4XZ -0.00415 0.00223 0.00251 -0.00401 0.00007 117 4YZ 0.00028 0.00085 0.00191 0.00093 -0.00008 118 14 H 1S 0.02125 -0.01326 -0.02404 0.01040 0.00039 119 2S 0.03277 -0.01711 -0.03134 0.03558 0.00005 120 15 H 1S -0.01746 0.00667 0.00310 -0.01372 0.00015 121 2S -0.01825 0.01461 0.00112 -0.00149 0.00090 122 16 C 1S 0.00401 0.00344 0.00185 0.01079 0.00014 123 2S -0.01695 -0.00509 -0.00846 -0.02581 -0.00022 124 2PX -0.00255 -0.01135 -0.01112 -0.01691 -0.00001 125 2PY 0.01665 -0.01422 -0.00555 -0.00345 0.00143 126 2PZ 0.05771 0.00124 0.02930 0.05383 0.00026 127 3S -0.03348 -0.01287 -0.01695 -0.05315 -0.00093 128 3PX -0.00131 -0.00098 -0.00247 -0.00505 -0.00014 129 3PY 0.01587 -0.01456 -0.00042 -0.01001 0.00101 130 3PZ 0.02800 0.00093 0.01655 0.02961 -0.00010 131 4XX 0.00235 0.00017 0.00084 0.00290 0.00005 132 4YY 0.00138 -0.00038 0.00138 -0.00156 -0.00005 133 4ZZ -0.00258 0.00007 -0.00191 -0.00047 0.00007 134 4XY 0.00065 -0.00106 -0.00109 -0.00068 0.00003 135 4XZ -0.00014 -0.00078 -0.00043 -0.00225 0.00001 136 4YZ 0.00026 0.00013 0.00112 0.00104 0.00003 137 17 H 1S 0.01217 0.00494 0.01197 0.01899 0.00034 138 2S 0.01050 0.01545 0.01646 0.03225 0.00045 139 18 H 1S 0.01510 -0.01027 -0.00108 0.00043 0.00038 140 2S 0.01454 -0.00307 -0.00194 0.01508 0.00069 141 19 O 1S -0.00263 0.00349 0.00618 0.00124 0.00025 142 2S -0.00080 -0.00258 -0.01400 -0.00099 -0.00048 143 2PX 0.04678 -0.03144 -0.03721 0.00798 -0.00343 144 2PY -0.05800 0.02942 0.00035 -0.01516 -0.00023 145 2PZ 0.07127 -0.03087 -0.01781 0.02824 -0.00045 146 3S 0.01810 -0.03043 -0.02537 -0.01923 -0.00074 147 3PX 0.03707 -0.02984 -0.02756 0.00025 -0.00244 148 3PY -0.03892 0.01739 -0.00189 -0.01254 -0.00020 149 3PZ 0.05342 -0.02136 -0.01535 0.02434 -0.00094 150 4XX -0.00022 0.00143 0.00019 0.00124 0.00011 151 4YY -0.00364 0.00231 0.00057 0.00017 0.00000 152 4ZZ -0.00021 0.00066 0.00026 0.00131 -0.00002 153 4XY 0.00095 -0.00083 -0.00138 -0.00017 -0.00016 154 4XZ 0.00116 -0.00047 0.00006 0.00040 0.00005 155 4YZ 0.00212 -0.00078 -0.00061 0.00120 0.00004 156 20 O 1S -0.00416 0.00247 -0.00237 0.00262 -0.00007 157 2S 0.00981 -0.00543 0.00615 -0.00297 0.00028 158 2PX 0.03442 -0.02430 0.01145 -0.02258 -0.00028 159 2PY -0.03534 0.02464 -0.01086 -0.01097 -0.00010 160 2PZ 0.01526 0.00021 -0.00291 -0.00785 0.00002 161 3S 0.01844 -0.01608 0.00808 -0.02377 -0.00007 162 3PX 0.02598 -0.01995 0.00977 -0.02263 -0.00026 163 3PY -0.02892 0.01992 -0.00723 -0.00669 -0.00004 164 3PZ 0.01376 0.00026 -0.00126 -0.00415 -0.00001 165 4XX 0.00044 0.00054 -0.00040 0.00161 0.00002 166 4YY 0.00069 -0.00038 0.00053 0.00141 0.00002 167 4ZZ -0.00148 0.00091 -0.00015 0.00040 0.00008 168 4XY -0.00158 0.00121 -0.00062 0.00090 0.00006 169 4XZ -0.00054 0.00053 -0.00013 0.00005 0.00000 170 4YZ -0.00036 -0.00015 0.00008 -0.00003 -0.00005 171 21 C 1S 0.00292 -0.00194 -0.00104 0.00015 -0.00010 172 2S -0.00664 0.00393 0.00308 0.00181 0.00037 173 2PX -0.01912 0.00930 0.00827 0.00169 0.00062 174 2PY 0.02178 -0.01305 -0.00336 0.00690 -0.00041 175 2PZ -0.00635 -0.00228 0.00098 -0.00957 -0.00049 176 3S -0.00628 0.00391 0.00663 -0.00220 0.00016 177 3PX -0.00098 0.00036 0.00336 0.00061 -0.00002 178 3PY -0.00104 -0.00040 -0.00359 0.00015 -0.00021 179 3PZ 0.00982 -0.00867 -0.00315 -0.00607 -0.00066 180 4XX 0.00394 -0.00216 -0.00139 -0.00003 -0.00013 181 4YY 0.00010 0.00074 0.00002 0.00101 0.00011 182 4ZZ -0.00430 0.00169 0.00111 -0.00079 0.00004 183 4XY 0.00114 -0.00058 0.00146 -0.00047 0.00006 184 4XZ 0.00091 -0.00009 -0.00041 0.00052 0.00003 185 4YZ -0.00362 0.00203 0.00076 -0.00184 0.00007 186 22 H 1S -0.01738 0.00574 0.00496 -0.00435 0.00009 187 2S -0.03037 0.01340 0.00723 -0.00171 0.00060 188 23 H 1S 0.01966 -0.00992 -0.00681 0.00018 -0.00051 189 2S 0.03044 -0.01713 -0.00970 -0.00143 -0.00095 56 57 58 59 60 56 4YY 0.00082 57 4ZZ 0.00000 0.00083 58 4XY -0.00001 0.00017 0.00151 59 4XZ 0.00027 0.00007 0.00025 0.00051 60 4YZ 0.00001 -0.00019 -0.00043 -0.00004 0.00086 61 5 H 1S 0.00121 0.00125 0.00832 -0.00019 -0.00405 62 2S -0.00164 0.00186 0.00871 -0.00061 -0.00414 63 6 H 1S -0.00144 -0.00362 -0.01324 -0.00580 0.00661 64 2S -0.00130 -0.00058 -0.01229 -0.00378 0.00606 65 7 C 1S -0.00004 -0.00010 -0.00034 -0.00031 -0.00004 66 2S 0.00027 0.00030 0.00100 0.00039 -0.00001 67 2PX -0.00029 -0.00005 0.00053 0.00069 -0.00017 68 2PY -0.00139 0.00028 0.00116 -0.00102 0.00093 69 2PZ 0.00026 0.00000 0.00060 -0.00006 -0.00061 70 3S 0.00135 -0.00042 0.00355 0.00169 0.00106 71 3PX -0.00012 0.00005 -0.00040 0.00017 -0.00056 72 3PY -0.00136 0.00019 0.00083 -0.00074 0.00103 73 3PZ -0.00014 0.00000 0.00143 0.00025 0.00000 74 4XX 0.00010 -0.00002 -0.00042 -0.00008 -0.00001 75 4YY -0.00005 -0.00003 0.00016 0.00008 0.00003 76 4ZZ -0.00007 0.00006 0.00019 -0.00003 0.00006 77 4XY 0.00006 0.00008 0.00012 -0.00002 -0.00013 78 4XZ -0.00003 0.00000 0.00013 0.00005 0.00003 79 4YZ 0.00004 0.00006 0.00006 0.00000 -0.00017 80 8 H 1S -0.00052 0.00005 0.00059 0.00000 0.00094 81 2S -0.00076 0.00010 0.00032 -0.00007 0.00048 82 9 C 1S 0.00020 -0.00024 0.00003 -0.00052 -0.00118 83 2S -0.00083 -0.00029 -0.00019 0.00169 0.00256 84 2PX -0.00310 -0.00309 0.00045 0.00193 0.00367 85 2PY 0.00061 0.00006 0.00015 -0.00004 -0.00244 86 2PZ -0.00059 -0.00230 -0.00041 0.00018 0.00263 87 3S -0.00170 0.00065 -0.00123 0.00120 0.00407 88 3PX -0.00110 -0.00090 -0.00010 0.00114 0.00070 89 3PY -0.00038 0.00041 -0.00008 -0.00064 -0.00202 90 3PZ -0.00040 -0.00035 -0.00128 -0.00036 0.00174 91 4XX -0.00022 -0.00020 0.00027 -0.00018 -0.00021 92 4YY 0.00028 -0.00003 0.00006 0.00014 0.00000 93 4ZZ 0.00001 0.00031 -0.00019 -0.00014 0.00004 94 4XY -0.00009 0.00009 -0.00011 -0.00012 -0.00011 95 4XZ -0.00021 -0.00007 -0.00001 0.00000 0.00023 96 4YZ -0.00011 0.00008 -0.00002 -0.00001 0.00002 97 10 H 1S -0.00017 0.00185 -0.00038 0.00000 -0.00001 98 2S -0.00021 0.00241 -0.00133 -0.00108 -0.00112 99 11 H 1S 0.00652 -0.00047 0.00497 0.00185 -0.00252 100 2S 0.00677 -0.00090 0.00317 0.00308 -0.00153 101 12 H 1S -0.00105 -0.00035 0.00167 0.00021 -0.00090 102 2S -0.00100 -0.00063 0.00207 0.00024 -0.00121 103 13 C 1S 0.00035 -0.00140 0.00072 0.00063 0.00069 104 2S -0.00117 0.00255 -0.00164 -0.00163 -0.00117 105 2PX -0.00135 0.00302 -0.00093 -0.00050 -0.00101 106 2PY 0.00073 -0.00082 0.00169 0.00118 0.00121 107 2PZ 0.00248 -0.00621 0.00383 0.00701 0.00297 108 3S -0.00220 0.00336 -0.00319 -0.00198 -0.00227 109 3PX -0.00053 0.00140 0.00013 -0.00003 -0.00049 110 3PY -0.00015 -0.00043 0.00169 0.00029 0.00077 111 3PZ 0.00100 -0.00357 0.00269 0.00335 0.00135 112 4XX 0.00004 -0.00023 0.00010 0.00020 0.00014 113 4YY 0.00027 -0.00002 0.00003 0.00016 -0.00007 114 4ZZ -0.00027 0.00011 0.00002 -0.00030 -0.00009 115 4XY 0.00004 -0.00010 0.00004 0.00002 0.00007 116 4XZ 0.00005 0.00010 -0.00034 0.00018 0.00006 117 4YZ 0.00013 0.00014 -0.00003 -0.00016 -0.00013 118 14 H 1S 0.00039 -0.00231 0.00140 0.00102 0.00065 119 2S 0.00022 -0.00241 0.00318 0.00084 0.00078 120 15 H 1S -0.00054 0.00033 -0.00060 0.00152 0.00024 121 2S -0.00033 -0.00035 -0.00064 0.00176 0.00152 122 16 C 1S -0.00015 -0.00040 0.00000 -0.00005 0.00026 123 2S 0.00033 0.00071 0.00032 0.00021 -0.00085 124 2PX -0.00051 0.00077 0.00050 -0.00028 -0.00041 125 2PY -0.00129 -0.00018 -0.00026 -0.00068 -0.00119 126 2PZ 0.00033 -0.00097 -0.00104 0.00000 0.00023 127 3S 0.00145 0.00120 0.00035 0.00057 -0.00253 128 3PX -0.00008 0.00018 0.00006 0.00004 0.00030 129 3PY -0.00151 0.00023 -0.00029 -0.00086 -0.00142 130 3PZ 0.00035 -0.00060 -0.00105 -0.00013 0.00014 131 4XX 0.00002 -0.00007 -0.00004 0.00000 0.00006 132 4YY -0.00007 0.00005 0.00005 -0.00002 -0.00012 133 4ZZ 0.00002 -0.00001 -0.00008 0.00001 0.00007 134 4XY 0.00001 -0.00005 0.00002 -0.00001 -0.00001 135 4XZ -0.00010 0.00007 0.00021 0.00000 -0.00030 136 4YZ -0.00006 0.00016 -0.00025 -0.00021 -0.00003 137 17 H 1S 0.00027 -0.00025 -0.00123 -0.00014 0.00041 138 2S 0.00027 -0.00029 -0.00204 -0.00021 0.00220 139 18 H 1S -0.00042 0.00039 0.00008 -0.00044 -0.00102 140 2S -0.00073 0.00031 0.00060 -0.00064 -0.00048 141 19 O 1S 0.00012 0.00013 -0.00015 0.00009 0.00035 142 2S -0.00011 0.00013 0.00031 -0.00025 -0.00057 143 2PX 0.00142 0.00176 0.00041 -0.00175 -0.00246 144 2PY 0.00056 0.00086 0.00006 0.00027 0.00047 145 2PZ 0.00063 0.00133 0.00035 -0.00028 -0.00095 146 3S -0.00049 -0.00072 0.00107 -0.00002 -0.00263 147 3PX 0.00089 0.00106 0.00050 -0.00105 -0.00231 148 3PY 0.00043 0.00049 0.00011 0.00022 0.00020 149 3PZ 0.00068 0.00123 0.00036 -0.00038 -0.00076 150 4XX 0.00002 0.00002 -0.00005 0.00001 0.00018 151 4YY 0.00004 0.00006 0.00003 0.00000 0.00008 152 4ZZ -0.00003 0.00008 0.00000 -0.00005 0.00003 153 4XY 0.00007 0.00007 0.00002 -0.00005 -0.00012 154 4XZ 0.00000 -0.00003 0.00000 -0.00001 0.00002 155 4YZ -0.00001 0.00005 0.00001 -0.00001 0.00001 156 20 O 1S -0.00007 0.00003 0.00036 0.00003 0.00003 157 2S 0.00007 -0.00009 -0.00069 -0.00007 0.00015 158 2PX 0.00038 0.00034 -0.00170 -0.00073 0.00065 159 2PY 0.00037 0.00028 0.00008 0.00053 0.00003 160 2PZ -0.00009 0.00012 0.00014 0.00026 0.00064 161 3S 0.00035 0.00007 -0.00294 -0.00027 -0.00096 162 3PX 0.00026 0.00019 -0.00183 -0.00058 0.00018 163 3PY 0.00033 0.00013 0.00025 0.00052 0.00016 164 3PZ -0.00002 0.00012 0.00018 0.00015 0.00072 165 4XX -0.00002 0.00002 0.00012 -0.00001 0.00005 166 4YY -0.00002 -0.00001 0.00007 0.00000 0.00006 167 4ZZ -0.00005 -0.00001 0.00006 0.00002 0.00011 168 4XY -0.00006 -0.00001 0.00010 0.00002 0.00001 169 4XZ 0.00000 0.00000 0.00001 0.00001 0.00000 170 4YZ 0.00003 0.00000 -0.00001 0.00000 -0.00006 171 21 C 1S -0.00002 -0.00014 -0.00006 -0.00009 -0.00011 172 2S -0.00014 0.00023 0.00015 0.00006 0.00036 173 2PX -0.00037 0.00008 0.00021 0.00035 0.00049 174 2PY -0.00032 -0.00041 0.00063 -0.00042 -0.00058 175 2PZ 0.00007 0.00008 -0.00028 -0.00014 -0.00056 176 3S -0.00013 0.00024 0.00006 0.00017 0.00021 177 3PX 0.00000 -0.00002 0.00007 0.00014 0.00013 178 3PY -0.00009 -0.00010 0.00050 -0.00012 -0.00029 179 3PZ 0.00018 0.00044 -0.00025 -0.00029 -0.00060 180 4XX 0.00008 0.00008 -0.00004 -0.00010 -0.00006 181 4YY -0.00005 -0.00002 0.00004 0.00007 0.00005 182 4ZZ -0.00003 -0.00005 -0.00001 0.00001 0.00003 183 4XY -0.00004 -0.00007 -0.00007 0.00001 0.00008 184 4XZ -0.00001 -0.00001 0.00001 0.00000 0.00002 185 4YZ -0.00001 -0.00002 -0.00004 0.00005 0.00011 186 22 H 1S -0.00011 -0.00016 -0.00005 0.00008 0.00003 187 2S -0.00024 -0.00075 0.00008 0.00032 0.00037 188 23 H 1S 0.00034 0.00022 -0.00013 -0.00037 -0.00028 189 2S 0.00054 0.00032 -0.00025 -0.00051 -0.00061 61 62 63 64 65 61 5 H 1S 0.21642 62 2S 0.16937 0.15345 63 6 H 1S -0.02049 -0.02553 0.21642 64 2S -0.02553 -0.03384 0.16937 0.15344 65 7 C 1S -0.00389 -0.00601 0.00003 0.00163 2.05255 66 2S 0.00881 0.01281 -0.00029 -0.00367 -0.05935 67 2PX 0.01216 0.02990 0.00336 -0.00176 -0.01306 68 2PY 0.00738 0.01414 -0.00212 -0.00275 0.00260 69 2PZ 0.01439 0.01934 -0.00063 -0.00383 0.00973 70 3S 0.02299 0.03098 -0.00306 -0.01214 -0.19674 71 3PX 0.00253 0.00648 0.00343 0.00268 -0.01694 72 3PY 0.00451 0.00846 -0.00165 -0.00228 0.01307 73 3PZ 0.02012 0.02363 -0.00131 -0.00543 -0.00428 74 4XX -0.00208 -0.00309 0.00114 0.00260 -0.01343 75 4YY 0.00007 -0.00002 -0.00052 -0.00101 -0.01480 76 4ZZ 0.00131 0.00183 -0.00027 -0.00091 -0.01638 77 4XY 0.00028 0.00070 -0.00053 -0.00128 -0.00040 78 4XZ 0.00109 0.00285 0.00003 -0.00064 -0.00063 79 4YZ 0.00019 0.00023 -0.00074 -0.00119 0.00220 80 8 H 1S -0.00026 0.00065 -0.00010 -0.00037 -0.05821 81 2S 0.00556 0.00604 0.00153 0.00094 -0.01372 82 9 C 1S 0.00002 0.00162 -0.00388 -0.00601 0.01057 83 2S -0.00028 -0.00364 0.00880 0.01279 -0.02266 84 2PX 0.00338 -0.00168 0.01215 0.02982 -0.00096 85 2PY 0.00212 0.00278 -0.00738 -0.01418 -0.06300 86 2PZ -0.00062 -0.00378 0.01439 0.01930 -0.00312 87 3S -0.00306 -0.01209 0.02295 0.03091 0.01566 88 3PX 0.00343 0.00269 0.00252 0.00646 0.00419 89 3PY 0.00164 0.00228 -0.00451 -0.00846 -0.00405 90 3PZ -0.00131 -0.00542 0.02012 0.02361 -0.00066 91 4XX 0.00114 0.00260 -0.00208 -0.00309 0.00283 92 4YY -0.00052 -0.00101 0.00007 -0.00002 -0.00747 93 4ZZ -0.00027 -0.00092 0.00131 0.00183 0.00231 94 4XY 0.00053 0.00128 -0.00028 -0.00070 -0.00035 95 4XZ 0.00003 -0.00063 0.00109 0.00284 -0.00025 96 4YZ 0.00074 0.00120 -0.00019 -0.00023 0.00066 97 10 H 1S -0.00011 -0.00040 -0.00027 0.00068 0.01011 98 2S 0.00152 0.00089 0.00557 0.00609 0.01199 99 11 H 1S -0.00969 -0.01612 -0.02074 -0.02429 -0.00686 100 2S -0.02008 -0.02472 -0.02238 -0.02595 -0.00988 101 12 H 1S -0.02074 -0.02429 -0.00969 -0.01612 0.00808 102 2S -0.02238 -0.02595 -0.02008 -0.02473 0.01086 103 13 C 1S -0.00052 0.00036 -0.00266 -0.00337 -0.00251 104 2S 0.00023 -0.00341 0.00743 0.01167 0.00507 105 2PX -0.00054 -0.00508 0.00053 0.01267 0.00075 106 2PY 0.00102 0.00045 -0.00573 -0.01109 0.00219 107 2PZ -0.00093 0.01043 -0.01881 -0.03984 -0.00810 108 3S 0.00323 -0.00243 0.01644 0.02065 0.01234 109 3PX 0.00032 -0.00180 -0.00678 -0.00032 0.00058 110 3PY 0.00227 0.00191 -0.00712 -0.01054 -0.00018 111 3PZ -0.00116 0.00591 -0.01706 -0.02645 -0.00429 112 4XX 0.00015 0.00070 -0.00034 -0.00133 -0.00041 113 4YY -0.00039 -0.00061 0.00006 -0.00025 -0.00006 114 4ZZ 0.00057 0.00051 0.00002 0.00087 0.00033 115 4XY -0.00012 0.00032 -0.00003 -0.00053 -0.00004 116 4XZ -0.00070 -0.00167 0.00229 0.00355 0.00012 117 4YZ -0.00089 -0.00210 0.00045 0.00119 0.00001 118 14 H 1S 0.00327 0.01134 -0.00671 -0.01900 -0.00183 119 2S 0.00829 0.02020 -0.01873 -0.03343 -0.00618 120 15 H 1S -0.00086 -0.00113 0.00195 0.00471 -0.00001 121 2S -0.00032 -0.00115 0.00880 0.01149 -0.00134 122 16 C 1S -0.00266 -0.00336 -0.00052 0.00035 -0.00254 123 2S 0.00742 0.01163 0.00024 -0.00337 0.00415 124 2PX 0.00053 0.01265 -0.00053 -0.00506 -0.00564 125 2PY 0.00573 0.01112 -0.00102 -0.00047 0.00058 126 2PZ -0.01880 -0.03977 -0.00096 0.01035 -0.00721 127 3S 0.01640 0.02056 0.00324 -0.00237 0.00436 128 3PX -0.00678 -0.00033 0.00031 -0.00180 -0.00595 129 3PY 0.00712 0.01055 -0.00227 -0.00192 0.00026 130 3PZ -0.01705 -0.02641 -0.00117 0.00587 -0.00567 131 4XX -0.00034 -0.00132 0.00014 0.00069 -0.00054 132 4YY 0.00006 -0.00025 -0.00039 -0.00061 0.00022 133 4ZZ 0.00002 0.00087 0.00057 0.00051 -0.00116 134 4XY 0.00003 0.00053 0.00012 -0.00032 -0.00001 135 4XZ 0.00229 0.00355 -0.00069 -0.00167 -0.00155 136 4YZ -0.00045 -0.00119 0.00089 0.00210 -0.00003 137 17 H 1S -0.00671 -0.01897 0.00327 0.01131 0.00430 138 2S -0.01872 -0.03339 0.00827 0.02016 0.00449 139 18 H 1S 0.00195 0.00472 -0.00086 -0.00115 -0.00684 140 2S 0.00881 0.01152 -0.00033 -0.00118 -0.00838 141 19 O 1S -0.00107 -0.00274 0.00192 0.00372 -0.00098 142 2S 0.00251 0.00675 -0.00325 -0.00770 0.00414 143 2PX 0.00239 0.00896 -0.01304 -0.03077 0.00561 144 2PY -0.00021 0.00684 -0.00114 -0.00751 0.02062 145 2PZ -0.00132 -0.00499 -0.00600 -0.00819 -0.00231 146 3S 0.00774 0.01550 -0.01641 -0.02446 -0.00417 147 3PX 0.00292 0.00853 -0.01370 -0.02651 0.00383 148 3PY -0.00010 0.00508 -0.00218 -0.00702 0.01483 149 3PZ -0.00061 -0.00299 -0.00477 -0.00799 -0.00242 150 4XX -0.00031 -0.00065 0.00090 0.00108 0.00011 151 4YY -0.00015 0.00011 0.00017 0.00005 0.00130 152 4ZZ 0.00014 0.00019 0.00039 0.00064 0.00042 153 4XY 0.00015 0.00048 -0.00068 -0.00158 -0.00056 154 4XZ 0.00000 -0.00014 0.00016 0.00025 -0.00012 155 4YZ 0.00010 0.00008 -0.00004 -0.00003 0.00050 156 20 O 1S 0.00192 0.00371 -0.00107 -0.00273 0.00294 157 2S -0.00326 -0.00770 0.00251 0.00674 -0.00598 158 2PX -0.01305 -0.03086 0.00240 0.00905 -0.05453 159 2PY 0.00115 0.00755 0.00020 -0.00687 0.02264 160 2PZ -0.00600 -0.00822 -0.00132 -0.00495 0.02135 161 3S -0.01642 -0.02447 0.00774 0.01550 0.02504 162 3PX -0.01371 -0.02658 0.00294 0.00860 -0.02316 163 3PY 0.00218 0.00705 0.00010 -0.00511 0.01618 164 3PZ -0.00476 -0.00802 -0.00061 -0.00295 0.00785 165 4XX 0.00090 0.00108 -0.00031 -0.00065 -0.00567 166 4YY 0.00017 0.00005 -0.00015 0.00011 -0.00094 167 4ZZ 0.00039 0.00065 0.00014 0.00019 -0.00038 168 4XY 0.00068 0.00158 -0.00015 -0.00048 0.00407 169 4XZ 0.00016 0.00025 0.00000 -0.00014 0.00356 170 4YZ 0.00004 0.00003 -0.00010 -0.00008 -0.00154 171 21 C 1S 0.00008 -0.00001 0.00008 -0.00002 -0.00285 172 2S 0.00070 0.00166 0.00070 0.00167 0.00474 173 2PX 0.00077 0.00381 0.00077 0.00380 0.01087 174 2PY 0.00349 0.00558 -0.00349 -0.00558 0.00091 175 2PZ 0.00023 0.00096 0.00023 0.00095 -0.00661 176 3S -0.00066 0.00059 -0.00066 0.00061 0.00911 177 3PX -0.00195 -0.00125 -0.00195 -0.00124 0.00876 178 3PY 0.00281 0.00564 -0.00281 -0.00564 0.00111 179 3PZ -0.00166 -0.00253 -0.00165 -0.00251 -0.00503 180 4XX -0.00029 -0.00088 -0.00029 -0.00088 -0.00175 181 4YY 0.00015 0.00033 0.00015 0.00033 0.00160 182 4ZZ 0.00043 0.00079 0.00043 0.00079 -0.00058 183 4XY -0.00049 -0.00123 0.00049 0.00123 -0.00073 184 4XZ 0.00012 0.00008 0.00012 0.00008 -0.00024 185 4YZ -0.00037 -0.00051 0.00037 0.00051 -0.00002 186 22 H 1S 0.00126 0.00305 0.00126 0.00303 -0.00126 187 2S 0.00307 0.00581 0.00307 0.00577 -0.00074 188 23 H 1S -0.00158 -0.00430 -0.00158 -0.00428 -0.00566 189 2S -0.00373 -0.00747 -0.00373 -0.00743 -0.00573 66 67 68 69 70 66 2S 0.32980 67 2PX 0.02723 0.33605 68 2PY -0.00486 0.02935 0.40749 69 2PZ -0.01328 0.04428 -0.02421 0.40475 70 3S 0.29134 0.05524 -0.03038 -0.02445 0.34401 71 3PX 0.03374 0.10610 0.01668 0.01216 0.04114 72 3PY -0.01227 0.02786 0.16297 -0.00662 -0.03619 73 3PZ -0.01074 0.02426 -0.00896 0.15407 0.00322 74 4XX -0.00789 -0.00961 0.00838 0.01722 -0.01185 75 4YY -0.00550 0.00242 -0.01809 -0.00256 -0.00335 76 4ZZ -0.00135 0.00074 0.01263 -0.01593 0.00285 77 4XY 0.00076 0.00917 -0.00065 0.00005 0.00311 78 4XZ 0.00118 0.01876 0.00034 -0.00210 0.00406 79 4YZ -0.00453 -0.00012 -0.00243 0.01424 -0.00636 80 8 H 1S 0.11490 -0.01273 0.11342 -0.24799 0.11430 81 2S 0.03011 -0.02274 0.09724 -0.21335 0.03875 82 9 C 1S -0.02266 -0.00096 0.06300 -0.00311 0.01566 83 2S 0.03498 -0.00046 -0.13068 0.00283 0.01330 84 2PX -0.00047 0.02872 0.00001 -0.00775 0.00538 85 2PY 0.13068 -0.00001 -0.33493 -0.01097 0.13585 86 2PZ 0.00284 -0.00775 0.01095 0.01126 0.02693 87 3S 0.01328 0.00533 -0.13583 0.02691 -0.04346 88 3PX -0.01100 0.01490 -0.00531 -0.00567 -0.00857 89 3PY 0.02662 -0.00176 -0.13334 -0.01276 0.01049 90 3PZ 0.01228 -0.00476 0.00864 0.01955 0.01278 91 4XX -0.00674 -0.00032 0.01261 -0.00127 -0.00627 92 4YY 0.01362 -0.00020 -0.01261 0.00006 0.01553 93 4ZZ -0.00575 0.00011 0.00903 -0.00114 -0.00811 94 4XY 0.00109 0.00750 0.00097 0.00200 0.00270 95 4XZ 0.00061 0.00010 -0.00098 0.00043 -0.00074 96 4YZ -0.00080 0.00227 -0.00032 0.01080 -0.00372 97 10 H 1S -0.02180 0.00914 0.03374 0.01843 -0.05178 98 2S -0.02113 0.00933 0.05584 0.03232 -0.04885 99 11 H 1S 0.01357 0.00346 -0.03403 0.00194 0.04715 100 2S 0.01941 0.01089 -0.06422 0.01084 0.05611 101 12 H 1S -0.01807 -0.02704 -0.02581 -0.00773 -0.04377 102 2S -0.01991 -0.04017 -0.05821 -0.01743 -0.04516 103 13 C 1S 0.00506 0.00523 -0.00271 0.00469 0.01038 104 2S -0.00778 -0.00863 0.00282 -0.00831 -0.02736 105 2PX -0.00097 -0.00354 -0.00419 -0.00126 -0.01557 106 2PY -0.00494 -0.01193 -0.00717 -0.00943 -0.00694 107 2PZ 0.01199 0.01177 -0.01269 0.01092 0.07299 108 3S -0.02549 -0.03540 0.02378 -0.02123 -0.06692 109 3PX 0.00238 -0.00074 -0.00033 0.00406 -0.00297 110 3PY -0.00160 -0.00773 -0.00420 -0.00864 -0.00407 111 3PZ 0.00652 0.01052 -0.01186 0.00322 0.03739 112 4XX 0.00088 0.00104 -0.00031 0.00079 0.00335 113 4YY 0.00014 -0.00016 -0.00201 -0.00052 0.00111 114 4ZZ -0.00028 0.00013 0.00156 0.00032 -0.00229 115 4XY 0.00029 0.00068 0.00133 0.00051 0.00155 116 4XZ -0.00052 -0.00031 -0.00018 -0.00004 -0.00097 117 4YZ 0.00061 0.00056 -0.00020 0.00068 -0.00090 118 14 H 1S 0.00364 0.00626 0.00377 0.00451 0.02462 119 2S 0.01293 0.01329 -0.00020 0.01228 0.04280 120 15 H 1S -0.00141 -0.00126 -0.00206 -0.00073 0.00463 121 2S -0.00066 0.00163 -0.00096 -0.00186 0.00984 122 16 C 1S 0.00456 0.00663 0.00037 0.00899 0.00907 123 2S -0.01311 -0.01372 -0.00413 -0.02223 -0.00747 124 2PX 0.01355 0.01322 0.00826 0.01275 0.03967 125 2PY -0.00308 -0.00085 0.00495 -0.00662 0.00499 126 2PZ 0.02502 0.03326 0.00081 0.03195 0.00418 127 3S -0.01047 -0.02643 0.01530 -0.04189 0.00735 128 3PX 0.00662 0.00754 0.00750 -0.00426 0.01793 129 3PY -0.00467 -0.00437 0.00599 -0.01149 -0.00957 130 3PZ 0.01487 0.02653 -0.01005 0.04059 -0.00212 131 4XX 0.00087 0.00025 -0.00026 0.00048 0.00048 132 4YY -0.00099 -0.00188 -0.00151 -0.00192 -0.00242 133 4ZZ 0.00137 0.00399 0.00168 0.00339 0.00229 134 4XY 0.00033 -0.00015 -0.00069 0.00006 0.00157 135 4XZ 0.00371 0.00560 0.00224 0.00687 0.00461 136 4YZ 0.00067 0.00161 0.00057 0.00108 -0.00119 137 17 H 1S -0.00891 -0.00990 -0.00529 -0.01570 -0.02695 138 2S -0.01102 -0.01096 -0.00700 -0.03082 -0.02812 139 18 H 1S 0.01715 0.02629 0.01051 0.02303 0.02598 140 2S 0.02495 0.04278 0.01622 0.04475 0.03352 141 19 O 1S 0.00467 -0.00666 0.00015 0.00570 -0.02012 142 2S -0.01151 0.01815 0.01048 -0.01058 0.04193 143 2PX -0.01418 -0.01420 0.04425 -0.00064 -0.01880 144 2PY -0.04606 0.02861 0.06764 -0.01250 -0.11827 145 2PZ 0.00442 0.00551 -0.03211 -0.01060 0.01419 146 3S -0.00997 0.03078 -0.03119 -0.04340 0.07338 147 3PX -0.01257 -0.00982 0.03126 -0.00451 -0.01437 148 3PY -0.03600 0.01924 0.05467 -0.01162 -0.08298 149 3PZ 0.00432 0.00532 -0.02607 -0.00992 0.01078 150 4XX 0.00009 -0.00056 0.00324 0.00109 0.00009 151 4YY -0.00153 0.00105 0.00338 0.00065 -0.00589 152 4ZZ 0.00019 0.00096 0.00308 0.00167 -0.00132 153 4XY 0.00096 -0.00133 -0.00575 0.00046 -0.00038 154 4XZ 0.00017 0.00031 0.00044 -0.00083 0.00042 155 4YZ -0.00127 0.00156 0.00346 -0.00032 -0.00075 156 20 O 1S -0.00472 0.02952 -0.00470 -0.01813 0.04232 157 2S 0.00590 -0.06749 0.01800 0.04199 -0.10433 158 2PX 0.10911 -0.26251 0.09189 0.13799 0.08283 159 2PY -0.04316 0.09715 -0.00935 -0.04407 -0.07545 160 2PZ -0.04716 0.12145 -0.03131 -0.05624 0.00457 161 3S -0.03276 -0.05441 -0.03182 0.04232 -0.16822 162 3PX 0.05269 -0.15713 0.05553 0.06689 0.03740 163 3PY -0.03258 0.07529 -0.01863 -0.03748 -0.05177 164 3PZ -0.02003 0.05437 -0.01837 -0.04576 0.01339 165 4XX 0.00907 -0.00119 0.00735 0.00695 0.00861 166 4YY 0.00003 -0.00388 -0.00032 0.00176 0.00265 167 4ZZ -0.00125 0.00185 0.00344 -0.00884 0.00131 168 4XY -0.00778 0.01247 0.00462 -0.00712 -0.00733 169 4XZ -0.00577 0.00438 -0.00196 0.00467 -0.00332 170 4YZ 0.00298 -0.00547 -0.00324 0.00132 0.00141 171 21 C 1S 0.00503 -0.00710 -0.01093 0.00478 0.00691 172 2S -0.01278 0.01727 0.03300 -0.01070 -0.00868 173 2PX -0.02725 0.03222 0.02128 -0.02157 -0.04404 174 2PY -0.00297 0.04194 -0.02252 -0.03412 0.02089 175 2PZ 0.01574 -0.02364 -0.02160 0.00566 0.02628 176 3S -0.01046 0.02672 0.05098 -0.02188 0.00024 177 3PX -0.01512 0.01342 0.01989 -0.01580 -0.01856 178 3PY -0.00268 0.03486 0.00021 -0.03201 0.00724 179 3PZ 0.00921 -0.02090 -0.01883 -0.00079 0.01385 180 4XX 0.00370 -0.00914 0.00089 0.00564 0.00382 181 4YY -0.00373 0.01047 -0.00446 -0.00533 -0.00344 182 4ZZ 0.00107 -0.00305 0.00146 0.00174 -0.00035 183 4XY 0.00135 -0.00360 -0.00156 0.00146 0.00166 184 4XZ 0.00022 0.00279 0.00041 -0.00140 0.00236 185 4YZ -0.00012 -0.00047 0.00267 -0.00049 0.00054 186 22 H 1S 0.00311 -0.00791 0.00283 0.00367 0.00499 187 2S 0.00217 -0.00270 -0.00452 0.01413 -0.00270 188 23 H 1S 0.01319 -0.02686 0.00528 0.01437 0.02290 189 2S 0.01334 -0.03982 -0.00441 0.01376 0.02128 71 72 73 74 75 71 3PX 0.05535 72 3PY 0.00796 0.08055 73 3PZ 0.00667 -0.00171 0.06756 74 4XX -0.00515 0.00223 0.00410 0.00327 75 4YY -0.00064 -0.00477 -0.00020 -0.00090 0.00176 76 4ZZ 0.00272 0.00385 -0.00458 -0.00125 -0.00034 77 4XY 0.00295 -0.00067 0.00072 -0.00039 0.00001 78 4XZ 0.00244 0.00097 -0.00033 -0.00043 0.00026 79 4YZ -0.00012 -0.00048 0.00487 0.00056 0.00024 80 8 H 1S 0.01291 0.03726 -0.09120 -0.01263 -0.00493 81 2S 0.00773 0.03168 -0.07288 -0.01157 -0.00354 82 9 C 1S 0.00419 0.00405 -0.00065 0.00283 -0.00747 83 2S -0.01100 -0.02662 0.01229 -0.00674 0.01362 84 2PX 0.01490 0.00174 -0.00473 -0.00032 -0.00020 85 2PY 0.00531 -0.13335 -0.00864 -0.01261 0.01261 86 2PZ -0.00569 0.01274 0.01956 -0.00127 0.00006 87 3S -0.00857 -0.01051 0.01279 -0.00627 0.01553 88 3PX 0.00567 -0.00012 0.00160 -0.00094 0.00120 89 3PY 0.00011 -0.04221 -0.00769 -0.00561 0.00710 90 3PZ 0.00160 0.00769 0.01165 0.00019 -0.00086 91 4XX -0.00094 0.00561 0.00019 0.00041 -0.00039 92 4YY 0.00120 -0.00710 -0.00086 -0.00039 0.00008 93 4ZZ 0.00028 0.00403 -0.00087 0.00027 -0.00032 94 4XY 0.00268 -0.00007 0.00062 -0.00012 0.00003 95 4XZ -0.00008 0.00010 -0.00102 0.00010 0.00002 96 4YZ 0.00026 0.00096 0.00382 0.00049 0.00002 97 10 H 1S 0.00020 0.02020 0.00291 0.00238 0.00114 98 2S 0.00655 0.02276 0.00642 0.00407 -0.00255 99 11 H 1S -0.00004 -0.03113 0.00028 -0.00081 0.00038 100 2S 0.00029 -0.04475 0.00314 -0.00115 0.00127 101 12 H 1S -0.02021 -0.00145 -0.00877 -0.00087 0.00644 102 2S -0.02114 -0.01050 -0.01396 -0.00235 0.00789 103 13 C 1S 0.00084 -0.00132 0.00293 0.00000 -0.00008 104 2S -0.00099 0.00295 -0.01049 0.00017 0.00018 105 2PX -0.00921 -0.01108 -0.00669 0.00052 0.00036 106 2PY -0.01399 -0.00268 0.00079 -0.00119 0.00176 107 2PZ 0.00226 -0.01717 0.02356 -0.00061 0.00112 108 3S -0.00811 0.01627 -0.01628 0.00095 0.00022 109 3PX -0.00461 -0.00536 -0.00179 0.00046 0.00000 110 3PY -0.00878 0.00237 -0.00084 -0.00077 0.00176 111 3PZ 0.00178 -0.00905 0.01079 -0.00141 0.00121 112 4XX 0.00055 -0.00030 0.00105 -0.00002 0.00003 113 4YY -0.00046 -0.00167 -0.00018 -0.00002 0.00001 114 4ZZ 0.00020 0.00146 -0.00033 0.00008 -0.00003 115 4XY 0.00118 0.00134 0.00072 -0.00002 -0.00003 116 4XZ -0.00035 -0.00061 -0.00007 0.00003 0.00004 117 4YZ 0.00093 0.00049 -0.00065 0.00009 0.00007 118 14 H 1S 0.00839 0.00497 0.00826 -0.00018 -0.00032 119 2S 0.00815 0.00159 0.01308 0.00015 -0.00053 120 15 H 1S -0.00405 -0.00964 0.00027 0.00035 0.00016 121 2S -0.00578 -0.00832 0.00214 0.00024 0.00007 122 16 C 1S 0.00469 0.00162 0.00813 0.00028 0.00033 123 2S -0.01070 -0.00742 -0.00792 -0.00100 -0.00097 124 2PX 0.02502 0.01678 0.01469 -0.00014 0.00051 125 2PY 0.00566 0.00213 -0.00300 -0.00018 -0.00134 126 2PZ 0.03556 0.02477 0.00001 0.00336 0.00290 127 3S -0.00943 -0.01176 -0.01208 -0.00153 -0.00374 128 3PX 0.01166 0.01096 0.00277 -0.00076 0.00054 129 3PY -0.00180 0.00502 -0.00625 0.00070 -0.00058 130 3PZ 0.01085 0.00786 0.00495 0.00521 0.00123 131 4XX 0.00123 0.00069 -0.00030 0.00008 0.00006 132 4YY -0.00086 -0.00023 -0.00103 -0.00011 0.00030 133 4ZZ 0.00066 0.00000 0.00163 0.00018 -0.00026 134 4XY 0.00086 0.00044 0.00049 0.00000 0.00005 135 4XZ 0.00334 0.00176 0.00325 -0.00007 -0.00006 136 4YZ 0.00150 0.00113 -0.00044 0.00019 -0.00012 137 17 H 1S -0.00815 -0.00498 -0.01589 0.00075 -0.00022 138 2S -0.00117 -0.00134 -0.01999 -0.00173 0.00112 139 18 H 1S 0.02822 0.01850 0.00972 0.00084 0.00007 140 2S 0.03478 0.02256 0.01941 0.00041 0.00006 141 19 O 1S -0.00377 0.00831 -0.00111 0.00008 -0.00083 142 2S 0.00685 -0.01303 0.00405 -0.00012 0.00118 143 2PX -0.01042 0.02596 0.01896 -0.00082 0.00143 144 2PY -0.01518 0.08088 0.01026 -0.00219 0.00255 145 2PZ 0.00929 -0.02096 0.00295 -0.00075 -0.00145 146 3S 0.02170 -0.04677 -0.00964 -0.00318 0.00229 147 3PX -0.00896 0.01639 0.01131 0.00005 0.00021 148 3PY -0.00917 0.05764 0.00626 -0.00172 0.00178 149 3PZ 0.00762 -0.01643 0.00111 -0.00099 -0.00042 150 4XX -0.00040 0.00208 0.00126 -0.00013 0.00016 151 4YY -0.00067 0.00403 0.00080 0.00005 -0.00009 152 4ZZ -0.00022 0.00147 -0.00022 0.00029 -0.00017 153 4XY -0.00116 -0.00108 0.00111 -0.00028 0.00047 154 4XZ 0.00065 -0.00012 -0.00032 -0.00002 -0.00023 155 4YZ 0.00079 0.00127 0.00025 0.00005 -0.00023 156 20 O 1S -0.00185 -0.00694 0.00876 -0.00553 0.00117 157 2S 0.00814 0.01543 -0.01994 0.01374 -0.00263 158 2PX -0.03595 0.01806 0.06032 0.00368 -0.00925 159 2PY 0.01040 0.04668 -0.01461 -0.01348 0.01439 160 2PZ 0.12589 -0.01367 0.00525 -0.03032 0.00563 161 3S 0.01838 0.00327 -0.03122 0.01423 0.00161 162 3PX -0.01140 0.00946 0.03044 0.00022 -0.00569 163 3PY 0.00999 0.02700 -0.01170 -0.01022 0.01025 164 3PZ 0.07825 -0.00896 0.00133 -0.02115 0.00380 165 4XX 0.00091 0.00273 0.00317 -0.00007 -0.00039 166 4YY -0.00135 -0.00217 0.00119 0.00069 -0.00066 167 4ZZ -0.00068 0.00148 -0.00273 -0.00054 0.00008 168 4XY 0.00193 0.00344 -0.00287 -0.00019 0.00026 169 4XZ 0.00151 -0.00058 0.00278 -0.00034 0.00022 170 4YZ -0.00513 -0.00130 -0.00033 0.00089 0.00003 171 21 C 1S -0.00414 -0.00805 0.00211 0.00017 0.00092 172 2S 0.00604 0.01907 -0.00006 -0.00007 -0.00266 173 2PX 0.01675 0.00708 -0.01195 0.00311 -0.00374 174 2PY 0.03964 -0.02941 -0.01700 -0.00251 -0.00181 175 2PZ -0.02191 -0.00587 -0.00330 -0.00103 0.00294 176 3S 0.00519 0.02625 -0.00165 -0.00241 -0.00271 177 3PX 0.00882 0.00677 -0.00518 -0.00020 -0.00189 178 3PY 0.01765 -0.00107 -0.00962 -0.00416 0.00069 179 3PZ -0.00115 -0.00843 0.00054 -0.00255 0.00147 180 4XX -0.00103 0.00005 0.00382 -0.00029 -0.00010 181 4YY 0.00579 -0.00224 -0.00268 -0.00051 0.00025 182 4ZZ -0.00514 0.00120 -0.00071 0.00101 -0.00008 183 4XY 0.00289 -0.00288 -0.00042 -0.00002 -0.00038 184 4XZ 0.00086 0.00036 -0.00023 -0.00057 0.00024 185 4YZ 0.00003 0.00268 0.00115 -0.00090 0.00034 186 22 H 1S -0.01973 0.00606 -0.00408 0.00243 0.00019 187 2S -0.02998 0.00343 -0.00607 0.00637 0.00054 188 23 H 1S -0.00379 0.00328 0.01335 -0.00268 0.00043 189 2S -0.00014 -0.00390 0.01394 -0.00382 0.00078 76 77 78 79 80 76 4ZZ 0.00208 77 4XY 0.00015 0.00123 78 4XZ -0.00017 0.00053 0.00184 79 4YZ -0.00055 -0.00016 -0.00025 0.00109 80 8 H 1S 0.01466 0.00038 0.00068 -0.01126 0.21988 81 2S 0.01504 0.00009 -0.00090 -0.00926 0.17353 82 9 C 1S 0.00231 0.00035 -0.00025 -0.00066 0.01011 83 2S -0.00575 -0.00109 0.00061 0.00080 -0.02180 84 2PX 0.00011 -0.00750 0.00010 -0.00227 0.00914 85 2PY -0.00903 0.00097 0.00098 -0.00032 -0.03375 86 2PZ -0.00114 -0.00200 0.00043 -0.01080 0.01843 87 3S -0.00811 -0.00270 -0.00075 0.00373 -0.05177 88 3PX 0.00028 -0.00268 -0.00008 -0.00026 0.00019 89 3PY -0.00403 -0.00007 -0.00010 0.00096 -0.02020 90 3PZ -0.00087 -0.00062 -0.00102 -0.00382 0.00292 91 4XX 0.00027 0.00012 0.00010 -0.00049 0.00238 92 4YY -0.00032 -0.00003 0.00002 -0.00002 0.00114 93 4ZZ 0.00050 0.00002 -0.00018 0.00045 0.00033 94 4XY -0.00002 0.00023 0.00050 0.00008 -0.00088 95 4XZ -0.00018 -0.00050 0.00005 0.00002 -0.00058 96 4YZ -0.00045 0.00008 -0.00002 0.00071 -0.00738 97 10 H 1S 0.00033 0.00088 -0.00058 0.00738 -0.02204 98 2S 0.00119 0.00143 -0.00142 0.00671 -0.02238 99 11 H 1S -0.00062 0.00173 0.00046 0.00095 -0.00660 100 2S -0.00179 0.00164 0.00147 0.00135 -0.01778 101 12 H 1S -0.00229 0.00482 -0.00048 0.00348 -0.01624 102 2S -0.00337 0.00234 -0.00196 0.00269 -0.01972 103 13 C 1S -0.00038 -0.00011 0.00041 -0.00002 -0.00104 104 2S 0.00065 0.00029 -0.00083 0.00045 0.00056 105 2PX -0.00084 -0.00046 -0.00049 -0.00026 -0.00103 106 2PY -0.00047 0.00056 -0.00102 -0.00073 0.00087 107 2PZ -0.00083 -0.00043 0.00099 -0.00081 -0.00035 108 3S 0.00127 0.00073 -0.00297 0.00126 0.00539 109 3PX -0.00055 -0.00006 -0.00005 0.00020 -0.00256 110 3PY -0.00077 0.00053 -0.00056 -0.00042 0.00101 111 3PZ -0.00028 -0.00063 0.00103 -0.00108 0.00227 112 4XX -0.00003 0.00001 0.00008 0.00000 -0.00009 113 4YY -0.00003 0.00006 0.00006 0.00004 -0.00029 114 4ZZ -0.00005 -0.00011 -0.00003 -0.00008 0.00013 115 4XY 0.00003 0.00000 -0.00001 0.00002 0.00015 116 4XZ -0.00007 -0.00016 -0.00005 -0.00018 0.00020 117 4YZ -0.00024 0.00015 -0.00019 0.00011 -0.00107 118 14 H 1S 0.00072 0.00023 0.00082 0.00045 0.00044 119 2S 0.00015 0.00050 0.00168 0.00088 -0.00365 120 15 H 1S -0.00003 -0.00094 0.00014 -0.00067 0.00220 121 2S 0.00005 -0.00144 0.00071 -0.00152 0.00501 122 16 C 1S -0.00174 0.00020 -0.00070 0.00025 -0.00600 123 2S 0.00291 -0.00058 0.00165 -0.00067 0.01196 124 2PX -0.00136 0.00010 -0.00056 0.00069 -0.00275 125 2PY 0.00188 -0.00099 0.00162 0.00003 0.00889 126 2PZ -0.00925 0.00219 -0.00530 0.00080 -0.03137 127 3S 0.00568 0.00038 0.00066 -0.00186 0.03334 128 3PX -0.00013 -0.00024 -0.00006 -0.00005 0.00590 129 3PY 0.00028 -0.00054 0.00126 -0.00045 0.00642 130 3PZ -0.00784 0.00125 -0.00037 0.00104 -0.03737 131 4XX -0.00023 -0.00003 -0.00024 -0.00001 -0.00053 132 4YY -0.00009 0.00009 -0.00015 0.00004 -0.00005 133 4ZZ 0.00008 0.00004 0.00045 0.00005 -0.00062 134 4XY -0.00007 0.00002 -0.00003 0.00003 -0.00023 135 4XZ -0.00019 0.00019 0.00014 0.00021 -0.00235 136 4YZ -0.00024 -0.00006 -0.00014 -0.00006 -0.00087 137 17 H 1S -0.00008 -0.00038 -0.00084 -0.00075 0.00312 138 2S 0.00128 -0.00132 -0.00267 -0.00090 0.01386 139 18 H 1S -0.00263 0.00073 -0.00066 0.00075 -0.01084 140 2S -0.00284 0.00113 -0.00050 0.00138 -0.01867 141 19 O 1S -0.00040 0.00006 -0.00018 0.00022 -0.00247 142 2S 0.00099 -0.00010 0.00061 -0.00044 0.00624 143 2PX 0.00151 0.00662 0.00035 -0.00337 0.01371 144 2PY 0.00068 0.00355 0.00113 -0.00160 0.01143 145 2PZ 0.00193 -0.00196 -0.00268 0.00186 -0.00286 146 3S 0.00280 -0.00174 0.00095 -0.00043 0.01728 147 3PX 0.00107 0.00409 0.00047 -0.00176 0.00898 148 3PY 0.00105 0.00198 0.00071 -0.00107 0.01084 149 3PZ 0.00147 -0.00058 -0.00164 0.00153 -0.00134 150 4XX 0.00004 -0.00011 -0.00001 -0.00010 0.00063 151 4YY 0.00001 0.00045 -0.00003 -0.00018 0.00033 152 4ZZ -0.00009 -0.00010 0.00014 0.00027 -0.00109 153 4XY -0.00023 0.00030 -0.00001 -0.00014 -0.00104 154 4XZ 0.00014 0.00002 -0.00005 -0.00020 0.00106 155 4YZ 0.00025 -0.00008 -0.00008 0.00003 0.00066 156 20 O 1S 0.00184 0.00450 0.00435 -0.00225 0.01288 157 2S -0.00364 -0.01012 -0.00986 0.00502 -0.02835 158 2PX 0.00423 -0.00978 -0.02506 0.00663 0.00187 159 2PY -0.00035 -0.01401 0.00705 0.00718 -0.00786 160 2PZ 0.02320 0.00652 -0.00993 0.00119 0.06189 161 3S -0.00646 -0.01517 -0.01117 0.00911 -0.06338 162 3PX 0.00487 -0.00498 -0.01681 0.00360 0.01096 163 3PY 0.00026 -0.00836 0.00538 0.00415 -0.00297 164 3PZ 0.01634 0.00286 -0.00852 0.00106 0.05184 165 4XX 0.00015 -0.00022 -0.00026 0.00021 0.00134 166 4YY -0.00003 0.00104 -0.00015 -0.00053 -0.00009 167 4ZZ 0.00046 0.00002 0.00044 -0.00039 0.00574 168 4XY 0.00015 0.00016 0.00109 -0.00017 0.00161 169 4XZ 0.00012 0.00025 0.00006 0.00024 -0.00437 170 4YZ -0.00097 -0.00024 0.00038 -0.00003 -0.00254 171 21 C 1S -0.00124 -0.00185 -0.00037 0.00091 -0.00577 172 2S 0.00265 0.00430 0.00044 -0.00217 0.01512 173 2PX 0.00300 0.00534 -0.00158 -0.00304 0.01461 174 2PY 0.00469 0.00818 0.00072 -0.00455 0.02672 175 2PZ -0.00264 -0.00532 0.00160 0.00174 -0.01267 176 3S 0.00377 0.00415 0.00211 -0.00226 0.02640 177 3PX 0.00278 0.00250 -0.00098 -0.00124 0.01345 178 3PY 0.00305 0.00302 0.00166 -0.00236 0.02406 179 3PZ 0.00095 -0.00197 -0.00217 0.00121 0.00038 180 4XX 0.00023 0.00002 -0.00085 0.00014 -0.00025 181 4YY 0.00048 0.00000 0.00008 0.00007 0.00110 182 4ZZ -0.00091 -0.00017 0.00065 -0.00015 -0.00231 183 4XY 0.00046 0.00021 -0.00075 -0.00005 0.00088 184 4XZ 0.00020 -0.00032 0.00026 0.00016 0.00082 185 4YZ 0.00040 -0.00043 -0.00027 0.00022 0.00172 186 22 H 1S -0.00279 -0.00124 0.00267 -0.00045 -0.00829 187 2S -0.00674 -0.00215 0.00534 -0.00055 -0.02410 188 23 H 1S 0.00086 -0.00053 -0.00149 0.00099 0.00138 189 2S 0.00209 -0.00115 -0.00397 0.00166 0.00248 81 82 83 84 85 81 2S 0.15948 82 9 C 1S 0.01199 2.05255 83 2S -0.02113 -0.05935 0.32980 84 2PX 0.00934 -0.01306 0.02723 0.33603 85 2PY -0.05584 -0.00260 0.00486 -0.02935 0.40749 86 2PZ 0.03232 0.00973 -0.01328 0.04427 0.02421 87 3S -0.04882 -0.19675 0.29134 0.05521 0.03036 88 3PX 0.00653 -0.01693 0.03374 0.10610 -0.01668 89 3PY -0.02275 -0.01307 0.01227 -0.02786 0.16297 90 3PZ 0.00644 -0.00429 -0.01074 0.02423 0.00894 91 4XX 0.00407 -0.01343 -0.00789 -0.00962 -0.00838 92 4YY -0.00255 -0.01480 -0.00550 0.00243 0.01809 93 4ZZ 0.00118 -0.01638 -0.00135 0.00075 -0.01263 94 4XY -0.00143 0.00040 -0.00076 -0.00917 -0.00065 95 4XZ -0.00142 -0.00063 0.00118 0.01876 -0.00034 96 4YZ -0.00672 -0.00220 0.00452 0.00012 -0.00243 97 10 H 1S -0.02238 -0.05821 0.11490 -0.01270 -0.11341 98 2S -0.02069 -0.01372 0.03010 -0.02272 -0.09723 99 11 H 1S -0.01243 0.00808 -0.01807 -0.02704 0.02581 100 2S -0.02365 0.01087 -0.01991 -0.04015 0.05821 101 12 H 1S -0.01816 -0.00687 0.01357 0.00346 0.03403 102 2S -0.02178 -0.00988 0.01941 0.01087 0.06422 103 13 C 1S -0.00220 -0.00254 0.00456 0.00663 -0.00037 104 2S 0.00127 0.00415 -0.01311 -0.01371 0.00413 105 2PX 0.00229 -0.00564 0.01355 0.01322 -0.00826 106 2PY 0.00207 -0.00058 0.00308 0.00085 0.00496 107 2PZ -0.00011 -0.00721 0.02503 0.03326 -0.00082 108 3S 0.01110 0.00436 -0.01049 -0.02645 -0.01530 109 3PX -0.00268 -0.00595 0.00662 0.00754 -0.00749 110 3PY -0.00120 -0.00026 0.00467 0.00436 0.00599 111 3PZ 0.00322 -0.00567 0.01487 0.02654 0.01005 112 4XX -0.00031 -0.00054 0.00087 0.00025 0.00026 113 4YY -0.00029 0.00022 -0.00099 -0.00188 0.00151 114 4ZZ 0.00014 -0.00116 0.00137 0.00399 -0.00168 115 4XY -0.00013 0.00001 -0.00033 0.00015 -0.00069 116 4XZ 0.00096 -0.00155 0.00371 0.00560 -0.00224 117 4YZ -0.00208 0.00004 -0.00067 -0.00161 0.00057 118 14 H 1S -0.00208 0.00431 -0.00891 -0.00991 0.00530 119 2S -0.01009 0.00449 -0.01101 -0.01096 0.00701 120 15 H 1S 0.00647 -0.00684 0.01715 0.02629 -0.01051 121 2S 0.00955 -0.00838 0.02495 0.04277 -0.01622 122 16 C 1S -0.00778 -0.00251 0.00506 0.00523 0.00271 123 2S 0.01903 0.00507 -0.00778 -0.00862 -0.00282 124 2PX -0.00940 0.00075 -0.00096 -0.00353 0.00419 125 2PY 0.01176 -0.00219 0.00494 0.01192 -0.00717 126 2PZ -0.06153 -0.00810 0.01199 0.01177 0.01268 127 3S 0.04290 0.01234 -0.02549 -0.03538 -0.02377 128 3PX 0.00156 0.00058 0.00237 -0.00075 0.00032 129 3PY 0.00690 0.00018 0.00159 0.00773 -0.00420 130 3PZ -0.05545 -0.00429 0.00652 0.01053 0.01185 131 4XX -0.00153 -0.00041 0.00088 0.00104 0.00031 132 4YY -0.00012 -0.00006 0.00014 -0.00016 0.00201 133 4ZZ -0.00025 0.00033 -0.00028 0.00013 -0.00156 134 4XY -0.00054 0.00004 -0.00029 -0.00068 0.00134 135 4XZ -0.00294 0.00012 -0.00052 -0.00031 0.00018 136 4YZ -0.00167 -0.00001 -0.00061 -0.00055 -0.00020 137 17 H 1S 0.00169 -0.00184 0.00364 0.00625 -0.00377 138 2S 0.01331 -0.00618 0.01293 0.01328 0.00019 139 18 H 1S -0.02248 -0.00001 -0.00141 -0.00125 0.00206 140 2S -0.03072 -0.00134 -0.00066 0.00164 0.00097 141 19 O 1S -0.00303 0.00294 -0.00472 0.02952 0.00470 142 2S 0.00759 -0.00598 0.00590 -0.06750 -0.01801 143 2PX 0.02918 -0.05453 0.10912 -0.26254 -0.09191 144 2PY 0.03215 -0.02264 0.04316 -0.09716 -0.00936 145 2PZ 0.00218 0.02135 -0.04714 0.12143 0.03131 146 3S 0.01877 0.02504 -0.03276 -0.05440 0.03183 147 3PX 0.01924 -0.02315 0.05269 -0.15714 -0.05553 148 3PY 0.02633 -0.01618 0.03257 -0.07529 -0.01864 149 3PZ 0.00171 0.00784 -0.02001 0.05435 0.01837 150 4XX 0.00103 -0.00568 0.00907 -0.00119 -0.00735 151 4YY 0.00127 -0.00094 0.00003 -0.00388 0.00032 152 4ZZ -0.00201 -0.00038 -0.00125 0.00185 -0.00344 153 4XY -0.00029 -0.00407 0.00778 -0.01247 0.00462 154 4XZ 0.00123 0.00356 -0.00577 0.00438 0.00196 155 4YZ 0.00110 0.00154 -0.00298 0.00547 -0.00324 156 20 O 1S 0.01237 -0.00098 0.00467 -0.00666 -0.00015 157 2S -0.02649 0.00414 -0.01151 0.01815 -0.01048 158 2PX 0.00349 0.00561 -0.01418 -0.01421 -0.04425 159 2PY -0.00255 -0.02061 0.04607 -0.02861 0.06764 160 2PZ 0.11374 -0.00232 0.00442 0.00550 0.03211 161 3S -0.05234 -0.00417 -0.00998 0.03076 0.03119 162 3PX 0.01798 0.00383 -0.01257 -0.00983 -0.03127 163 3PY 0.00266 -0.01482 0.03600 -0.01924 0.05467 164 3PZ 0.08428 -0.00242 0.00432 0.00532 0.02607 165 4XX -0.00028 0.00011 0.00009 -0.00056 -0.00324 166 4YY 0.00015 0.00130 -0.00153 0.00105 -0.00338 167 4ZZ 0.00507 0.00042 0.00019 0.00096 -0.00308 168 4XY 0.00204 0.00056 -0.00096 0.00133 -0.00575 169 4XZ -0.00187 -0.00012 0.00017 0.00031 -0.00044 170 4YZ -0.00463 -0.00050 0.00127 -0.00156 0.00346 171 21 C 1S -0.00704 -0.00285 0.00503 -0.00710 0.01093 172 2S 0.01827 0.00474 -0.01278 0.01727 -0.03300 173 2PX 0.02300 0.01087 -0.02725 0.03222 -0.02128 174 2PY 0.03060 -0.00091 0.00296 -0.04194 -0.02253 175 2PZ -0.02590 -0.00662 0.01575 -0.02365 0.02159 176 3S 0.02670 0.00911 -0.01046 0.02672 -0.05098 177 3PX 0.01878 0.00877 -0.01512 0.01342 -0.01989 178 3PY 0.02609 -0.00111 0.00268 -0.03486 0.00020 179 3PZ 0.00073 -0.00503 0.00921 -0.02090 0.01883 180 4XX 0.00097 -0.00175 0.00370 -0.00914 -0.00089 181 4YY 0.00230 0.00160 -0.00372 0.01047 0.00446 182 4ZZ -0.00472 -0.00058 0.00107 -0.00305 -0.00146 183 4XY 0.00150 0.00073 -0.00135 0.00360 -0.00156 184 4XZ 0.00040 -0.00024 0.00021 0.00279 -0.00041 185 4YZ 0.00244 0.00003 0.00012 0.00047 0.00268 186 22 H 1S -0.01915 -0.00126 0.00311 -0.00790 -0.00282 187 2S -0.04093 -0.00074 0.00217 -0.00270 0.00452 188 23 H 1S 0.00358 -0.00566 0.01319 -0.02687 -0.00528 189 2S 0.00912 -0.00573 0.01334 -0.03982 0.00441 86 87 88 89 90 86 2PZ 0.40476 87 3S -0.02445 0.34396 88 3PX 0.01216 0.04113 0.05535 89 3PY 0.00661 0.03618 -0.00796 0.08055 90 3PZ 0.15407 0.00320 0.00666 0.00171 0.06756 91 4XX 0.01722 -0.01185 -0.00516 -0.00223 0.00410 92 4YY -0.00256 -0.00335 -0.00064 0.00477 -0.00020 93 4ZZ -0.01593 0.00285 0.00272 -0.00385 -0.00458 94 4XY -0.00005 -0.00311 -0.00295 -0.00067 -0.00072 95 4XZ -0.00210 0.00405 0.00244 -0.00097 -0.00033 96 4YZ -0.01424 0.00636 0.00012 -0.00048 -0.00487 97 10 H 1S -0.24800 0.11431 0.01291 -0.03725 -0.09118 98 2S -0.21336 0.03877 0.00773 -0.03167 -0.07287 99 11 H 1S -0.00774 -0.04378 -0.02021 0.00145 -0.00878 100 2S -0.01742 -0.04515 -0.02114 0.01049 -0.01397 101 12 H 1S 0.00194 0.04716 -0.00004 0.03113 0.00028 102 2S 0.01084 0.05610 0.00030 0.04475 0.00314 103 13 C 1S 0.00899 0.00907 0.00469 -0.00162 0.00813 104 2S -0.02223 -0.00745 -0.01070 0.00742 -0.00791 105 2PX 0.01275 0.03967 0.02501 -0.01677 0.01470 106 2PY 0.00662 -0.00499 -0.00567 0.00214 0.00300 107 2PZ 0.03195 0.00415 0.03556 -0.02479 0.00000 108 3S -0.04190 0.00736 -0.00943 0.01178 -0.01206 109 3PX -0.00426 0.01794 0.01166 -0.01096 0.00277 110 3PY 0.01150 0.00956 0.00179 0.00502 0.00625 111 3PZ 0.04060 -0.00212 0.01085 -0.00787 0.00494 112 4XX 0.00047 0.00047 0.00123 -0.00069 -0.00030 113 4YY -0.00192 -0.00242 -0.00086 0.00023 -0.00103 114 4ZZ 0.00339 0.00229 0.00066 0.00000 0.00163 115 4XY -0.00006 -0.00157 -0.00086 0.00044 -0.00049 116 4XZ 0.00687 0.00461 0.00334 -0.00176 0.00325 117 4YZ -0.00108 0.00118 -0.00150 0.00113 0.00044 118 14 H 1S -0.01571 -0.02697 -0.00815 0.00498 -0.01589 119 2S -0.03082 -0.02815 -0.00117 0.00134 -0.02000 120 15 H 1S 0.02303 0.02598 0.02822 -0.01850 0.00972 121 2S 0.04476 0.03351 0.03477 -0.02257 0.01941 122 16 C 1S 0.00470 0.01037 0.00084 0.00132 0.00293 123 2S -0.00831 -0.02734 -0.00099 -0.00294 -0.01048 124 2PX -0.00126 -0.01555 -0.00920 0.01109 -0.00668 125 2PY 0.00943 0.00693 0.01399 -0.00268 -0.00079 126 2PZ 0.01093 0.07297 0.00227 0.01716 0.02355 127 3S -0.02123 -0.06688 -0.00812 -0.01626 -0.01626 128 3PX 0.00406 -0.00298 -0.00461 0.00536 -0.00179 129 3PY 0.00864 0.00407 0.00878 0.00237 0.00084 130 3PZ 0.00323 0.03738 0.00179 0.00904 0.01078 131 4XX 0.00079 0.00334 0.00055 0.00030 0.00105 132 4YY -0.00052 0.00112 -0.00046 0.00167 -0.00018 133 4ZZ 0.00032 -0.00229 0.00020 -0.00146 -0.00033 134 4XY -0.00051 -0.00155 -0.00118 0.00134 -0.00072 135 4XZ -0.00004 -0.00097 -0.00035 0.00061 -0.00007 136 4YZ -0.00068 0.00090 -0.00093 0.00049 0.00065 137 17 H 1S 0.00451 0.02461 0.00839 -0.00498 0.00826 138 2S 0.01228 0.04279 0.00815 -0.00160 0.01307 139 18 H 1S -0.00073 0.00462 -0.00405 0.00965 0.00027 140 2S -0.00186 0.00983 -0.00577 0.00831 0.00213 141 19 O 1S -0.01813 0.04233 -0.00184 0.00694 0.00877 142 2S 0.04198 -0.10433 0.00814 -0.01543 -0.01994 143 2PX 0.13796 0.08287 -0.03598 -0.01806 0.06035 144 2PY 0.04406 0.07547 -0.01043 0.04668 0.01463 145 2PZ -0.05620 0.00459 0.12587 0.01368 0.00527 146 3S 0.04233 -0.16822 0.01838 -0.00326 -0.03122 147 3PX 0.06688 0.03744 -0.01142 -0.00945 0.03047 148 3PY 0.03747 0.05179 -0.01000 0.02700 0.01171 149 3PZ -0.04574 0.01340 0.07823 0.00897 0.00135 150 4XX 0.00695 0.00861 0.00091 -0.00273 0.00317 151 4YY 0.00176 0.00265 -0.00136 0.00217 0.00119 152 4ZZ -0.00884 0.00131 -0.00068 -0.00148 -0.00273 153 4XY 0.00712 0.00734 -0.00193 0.00344 0.00287 154 4XZ 0.00468 -0.00332 0.00151 0.00058 0.00278 155 4YZ -0.00131 -0.00141 0.00513 -0.00130 0.00033 156 20 O 1S 0.00570 -0.02012 -0.00377 -0.00831 -0.00111 157 2S -0.01058 0.04193 0.00685 0.01304 0.00405 158 2PX -0.00065 -0.01873 -0.01044 -0.02595 0.01899 159 2PY 0.01251 0.11824 0.01517 0.08087 -0.01027 160 2PZ -0.01059 0.01422 0.00926 0.02097 0.00298 161 3S -0.04341 0.07338 0.02171 0.04678 -0.00964 162 3PX -0.00452 -0.01432 -0.00897 -0.01638 0.01134 163 3PY 0.01162 0.08296 0.00916 0.05764 -0.00627 164 3PZ -0.00991 0.01081 0.00759 0.01644 0.00113 165 4XX 0.00109 0.00009 -0.00040 -0.00208 0.00126 166 4YY 0.00065 -0.00588 -0.00067 -0.00403 0.00080 167 4ZZ 0.00167 -0.00132 -0.00022 -0.00147 -0.00022 168 4XY -0.00046 0.00038 0.00116 -0.00108 -0.00112 169 4XZ -0.00083 0.00042 0.00065 0.00012 -0.00032 170 4YZ 0.00032 0.00075 -0.00079 0.00127 -0.00026 171 21 C 1S 0.00478 0.00690 -0.00413 0.00805 0.00211 172 2S -0.01071 -0.00866 0.00604 -0.01907 -0.00006 173 2PX -0.02157 -0.04404 0.01675 -0.00708 -0.01194 174 2PY 0.03412 -0.02090 -0.03964 -0.02941 0.01699 175 2PZ 0.00567 0.02628 -0.02191 0.00587 -0.00330 176 3S -0.02189 0.00025 0.00519 -0.02625 -0.00165 177 3PX -0.01580 -0.01856 0.00882 -0.00677 -0.00518 178 3PY 0.03201 -0.00725 -0.01765 -0.00108 0.00961 179 3PZ -0.00078 0.01386 -0.00116 0.00843 0.00054 180 4XX 0.00564 0.00382 -0.00103 -0.00005 0.00382 181 4YY -0.00533 -0.00344 0.00579 0.00224 -0.00268 182 4ZZ 0.00174 -0.00035 -0.00514 -0.00120 -0.00071 183 4XY -0.00146 -0.00166 -0.00289 -0.00288 0.00042 184 4XZ -0.00140 0.00236 0.00086 -0.00036 -0.00023 185 4YZ 0.00048 -0.00054 -0.00002 0.00268 -0.00115 186 22 H 1S 0.00367 0.00499 -0.01972 -0.00606 -0.00409 187 2S 0.01413 -0.00271 -0.02996 -0.00343 -0.00609 188 23 H 1S 0.01436 0.02291 -0.00380 -0.00329 0.01335 189 2S 0.01376 0.02129 -0.00016 0.00390 0.01395 91 92 93 94 95 91 4XX 0.00327 92 4YY -0.00090 0.00176 93 4ZZ -0.00125 -0.00034 0.00208 94 4XY 0.00039 -0.00001 -0.00016 0.00123 95 4XZ -0.00043 0.00026 -0.00017 -0.00053 0.00184 96 4YZ -0.00056 -0.00024 0.00055 -0.00016 0.00025 97 10 H 1S -0.01263 -0.00493 0.01466 -0.00038 0.00068 98 2S -0.01157 -0.00354 0.01505 -0.00009 -0.00091 99 11 H 1S -0.00087 0.00645 -0.00229 -0.00482 -0.00048 100 2S -0.00235 0.00789 -0.00337 -0.00234 -0.00196 101 12 H 1S -0.00081 0.00038 -0.00062 -0.00173 0.00046 102 2S -0.00115 0.00127 -0.00179 -0.00165 0.00146 103 13 C 1S 0.00028 0.00033 -0.00174 -0.00020 -0.00070 104 2S -0.00100 -0.00097 0.00291 0.00058 0.00165 105 2PX -0.00014 0.00051 -0.00136 -0.00010 -0.00056 106 2PY 0.00018 0.00134 -0.00188 -0.00099 -0.00162 107 2PZ 0.00336 0.00290 -0.00925 -0.00219 -0.00529 108 3S -0.00153 -0.00374 0.00568 -0.00038 0.00066 109 3PX -0.00076 0.00054 -0.00013 0.00024 -0.00006 110 3PY -0.00070 0.00057 -0.00028 -0.00054 -0.00126 111 3PZ 0.00521 0.00124 -0.00784 -0.00125 -0.00037 112 4XX 0.00008 0.00006 -0.00023 0.00003 -0.00024 113 4YY -0.00011 0.00030 -0.00009 -0.00009 -0.00015 114 4ZZ 0.00018 -0.00026 0.00008 -0.00004 0.00045 115 4XY 0.00000 -0.00005 0.00007 0.00002 0.00003 116 4XZ -0.00007 -0.00006 -0.00019 -0.00019 0.00014 117 4YZ -0.00019 0.00012 0.00024 -0.00006 0.00014 118 14 H 1S 0.00075 -0.00022 -0.00008 0.00038 -0.00084 119 2S -0.00173 0.00112 0.00128 0.00132 -0.00267 120 15 H 1S 0.00084 0.00007 -0.00263 -0.00073 -0.00066 121 2S 0.00041 0.00006 -0.00285 -0.00113 -0.00050 122 16 C 1S 0.00000 -0.00008 -0.00038 0.00011 0.00041 123 2S 0.00017 0.00018 0.00065 -0.00029 -0.00083 124 2PX 0.00052 0.00036 -0.00084 0.00047 -0.00049 125 2PY 0.00119 -0.00176 0.00047 0.00056 0.00102 126 2PZ -0.00061 0.00112 -0.00083 0.00043 0.00099 127 3S 0.00095 0.00022 0.00126 -0.00073 -0.00297 128 3PX 0.00046 0.00000 -0.00055 0.00006 -0.00006 129 3PY 0.00077 -0.00176 0.00077 0.00053 0.00056 130 3PZ -0.00142 0.00121 -0.00028 0.00063 0.00103 131 4XX -0.00002 0.00003 -0.00003 -0.00001 0.00008 132 4YY -0.00002 0.00001 -0.00003 -0.00006 0.00006 133 4ZZ 0.00008 -0.00003 -0.00005 0.00011 -0.00003 134 4XY 0.00002 0.00003 -0.00003 0.00000 0.00001 135 4XZ 0.00003 0.00004 -0.00007 0.00016 -0.00005 136 4YZ -0.00009 -0.00007 0.00024 0.00015 0.00019 137 17 H 1S -0.00018 -0.00032 0.00072 -0.00023 0.00082 138 2S 0.00015 -0.00053 0.00015 -0.00050 0.00168 139 18 H 1S 0.00035 0.00016 -0.00003 0.00094 0.00014 140 2S 0.00024 0.00007 0.00005 0.00144 0.00071 141 19 O 1S -0.00553 0.00117 0.00184 -0.00450 0.00435 142 2S 0.01374 -0.00263 -0.00364 0.01012 -0.00986 143 2PX 0.00369 -0.00925 0.00422 0.00978 -0.02506 144 2PY 0.01348 -0.01439 0.00035 -0.01401 -0.00705 145 2PZ -0.03032 0.00563 0.02320 -0.00652 -0.00994 146 3S 0.01424 0.00161 -0.00646 0.01517 -0.01116 147 3PX 0.00022 -0.00568 0.00487 0.00498 -0.01681 148 3PY 0.01023 -0.01025 -0.00026 -0.00836 -0.00537 149 3PZ -0.02115 0.00380 0.01634 -0.00286 -0.00852 150 4XX -0.00007 -0.00039 0.00015 0.00022 -0.00026 151 4YY 0.00069 -0.00066 -0.00003 -0.00104 -0.00015 152 4ZZ -0.00054 0.00008 0.00046 -0.00002 0.00044 153 4XY 0.00019 -0.00026 -0.00015 0.00016 -0.00109 154 4XZ -0.00034 0.00022 0.00012 -0.00025 0.00006 155 4YZ -0.00089 -0.00003 0.00097 -0.00024 -0.00038 156 20 O 1S 0.00008 -0.00083 -0.00040 -0.00006 -0.00018 157 2S -0.00012 0.00118 0.00099 0.00010 0.00061 158 2PX -0.00082 0.00142 0.00151 -0.00662 0.00035 159 2PY 0.00219 -0.00255 -0.00068 0.00355 -0.00113 160 2PZ -0.00075 -0.00146 0.00193 0.00196 -0.00268 161 3S -0.00319 0.00229 0.00280 0.00174 0.00094 162 3PX 0.00005 0.00021 0.00107 -0.00409 0.00046 163 3PY 0.00172 -0.00178 -0.00105 0.00198 -0.00071 164 3PZ -0.00099 -0.00042 0.00147 0.00058 -0.00164 165 4XX -0.00013 0.00016 0.00004 0.00011 -0.00001 166 4YY 0.00005 -0.00009 0.00001 -0.00045 -0.00003 167 4ZZ 0.00029 -0.00017 -0.00009 0.00010 0.00014 168 4XY 0.00028 -0.00047 0.00023 0.00030 0.00001 169 4XZ -0.00002 -0.00023 0.00014 -0.00002 -0.00005 170 4YZ -0.00005 0.00023 -0.00025 -0.00008 0.00008 171 21 C 1S 0.00017 0.00092 -0.00124 0.00185 -0.00036 172 2S -0.00007 -0.00266 0.00265 -0.00430 0.00044 173 2PX 0.00311 -0.00374 0.00300 -0.00534 -0.00158 174 2PY 0.00251 0.00181 -0.00469 0.00818 -0.00071 175 2PZ -0.00103 0.00294 -0.00265 0.00532 0.00160 176 3S -0.00241 -0.00271 0.00377 -0.00415 0.00211 177 3PX -0.00020 -0.00189 0.00278 -0.00250 -0.00098 178 3PY 0.00417 -0.00069 -0.00305 0.00302 -0.00166 179 3PZ -0.00255 0.00147 0.00095 0.00197 -0.00217 180 4XX -0.00029 -0.00010 0.00023 -0.00002 -0.00085 181 4YY -0.00051 0.00025 0.00048 0.00000 0.00008 182 4ZZ 0.00101 -0.00008 -0.00091 0.00017 0.00065 183 4XY 0.00002 0.00038 -0.00046 0.00021 0.00075 184 4XZ -0.00057 0.00024 0.00020 0.00032 0.00026 185 4YZ 0.00090 -0.00034 -0.00039 -0.00043 0.00027 186 22 H 1S 0.00243 0.00019 -0.00279 0.00124 0.00267 187 2S 0.00637 0.00053 -0.00674 0.00215 0.00534 188 23 H 1S -0.00268 0.00043 0.00086 0.00053 -0.00149 189 2S -0.00381 0.00078 0.00209 0.00115 -0.00397 96 97 98 99 100 96 4YZ 0.00109 97 10 H 1S 0.01126 0.21988 98 2S 0.00926 0.17354 0.15949 99 11 H 1S -0.00348 -0.01624 -0.01816 0.21652 100 2S -0.00269 -0.01972 -0.02178 0.17484 0.16180 101 12 H 1S -0.00095 -0.00660 -0.01243 0.00079 -0.00143 102 2S -0.00135 -0.01777 -0.02364 -0.00143 0.00071 103 13 C 1S -0.00025 -0.00600 -0.00778 0.00905 0.00944 104 2S 0.00067 0.01196 0.01903 -0.01886 -0.01915 105 2PX -0.00069 -0.00275 -0.00940 -0.00264 -0.00496 106 2PY 0.00003 -0.00889 -0.01176 0.02741 0.05413 107 2PZ -0.00080 -0.03137 -0.06154 0.02317 0.04900 108 3S 0.00186 0.03335 0.04292 -0.05101 -0.04968 109 3PX 0.00005 0.00590 0.00156 -0.00128 -0.00130 110 3PY -0.00045 -0.00642 -0.00691 0.00646 0.01727 111 3PZ -0.00104 -0.03737 -0.05545 0.01889 0.02805 112 4XX 0.00001 -0.00053 -0.00153 -0.00157 -0.00085 113 4YY -0.00004 -0.00005 -0.00012 0.00633 0.00699 114 4ZZ -0.00005 -0.00062 -0.00025 -0.00193 -0.00444 115 4XY 0.00003 0.00023 0.00054 -0.00041 -0.00028 116 4XZ -0.00021 -0.00235 -0.00294 -0.00016 -0.00004 117 4YZ -0.00006 0.00087 0.00167 0.00542 0.00293 118 14 H 1S 0.00075 0.00313 0.00169 -0.01146 -0.00787 119 2S 0.00090 0.01386 0.01331 -0.00984 -0.00372 120 15 H 1S -0.00075 -0.01084 -0.02248 -0.01321 -0.01061 121 2S -0.00138 -0.01867 -0.03072 -0.01280 -0.00999 122 16 C 1S 0.00002 -0.00104 -0.00220 -0.00711 -0.00855 123 2S -0.00045 0.00056 0.00127 0.01431 0.01868 124 2PX 0.00026 -0.00103 0.00230 0.00057 0.00093 125 2PY -0.00073 -0.00087 -0.00207 -0.03514 -0.05848 126 2PZ 0.00081 -0.00035 -0.00012 -0.00464 -0.02134 127 3S -0.00126 0.00538 0.01110 0.04569 0.04455 128 3PX -0.00020 -0.00255 -0.00267 0.00112 0.00149 129 3PY -0.00042 -0.00101 0.00120 -0.03551 -0.04543 130 3PZ 0.00108 0.00226 0.00322 -0.00208 -0.00735 131 4XX 0.00000 -0.00009 -0.00031 -0.00066 -0.00195 132 4YY -0.00004 -0.00029 -0.00029 -0.00006 0.00054 133 4ZZ 0.00008 0.00013 0.00014 -0.00022 -0.00009 134 4XY 0.00002 -0.00015 0.00013 0.00022 0.00030 135 4XZ 0.00018 0.00020 0.00096 0.00001 -0.00009 136 4YZ 0.00011 0.00107 0.00208 -0.00183 -0.00263 137 17 H 1S -0.00045 0.00044 -0.00208 -0.00644 -0.01570 138 2S -0.00088 -0.00364 -0.01009 -0.01117 -0.02054 139 18 H 1S 0.00067 0.00220 0.00647 -0.00594 -0.01563 140 2S 0.00152 0.00501 0.00954 -0.01247 -0.02182 141 19 O 1S 0.00225 0.01288 0.01237 0.00173 -0.00536 142 2S -0.00502 -0.02834 -0.02649 -0.00387 0.01049 143 2PX -0.00663 0.00187 0.00349 -0.01225 -0.01369 144 2PY 0.00718 0.00785 0.00254 0.00622 -0.02071 145 2PZ -0.00119 0.06188 0.11373 -0.00348 -0.00453 146 3S -0.00911 -0.06339 -0.05235 -0.00392 0.02446 147 3PX -0.00360 0.01095 0.01798 -0.00943 -0.00967 148 3PY 0.00415 0.00296 -0.00267 0.00471 -0.01334 149 3PZ -0.00107 0.05184 0.08427 -0.00061 0.00005 150 4XX -0.00021 0.00134 -0.00028 -0.00108 -0.00164 151 4YY 0.00053 -0.00009 0.00015 0.00133 -0.00060 152 4ZZ 0.00039 0.00574 0.00507 -0.00012 -0.00035 153 4XY -0.00017 -0.00161 -0.00204 -0.00001 0.00025 154 4XZ -0.00024 -0.00437 -0.00187 0.00011 -0.00021 155 4YZ -0.00003 0.00254 0.00463 -0.00089 -0.00122 156 20 O 1S -0.00022 -0.00247 -0.00303 0.00023 -0.00073 157 2S 0.00044 0.00624 0.00758 -0.00173 -0.00010 158 2PX 0.00337 0.01372 0.02920 -0.00821 -0.02365 159 2PY -0.00160 -0.01143 -0.03217 0.01123 0.01715 160 2PZ -0.00186 -0.00287 0.00218 0.00548 0.00027 161 3S 0.00043 0.01729 0.01878 -0.00083 0.00634 162 3PX 0.00176 0.00899 0.01927 -0.00684 -0.01803 163 3PY -0.00107 -0.01084 -0.02634 0.01031 0.01451 164 3PZ -0.00153 -0.00134 0.00170 0.00471 0.00018 165 4XX 0.00010 0.00063 0.00103 -0.00053 -0.00076 166 4YY 0.00018 0.00033 0.00127 -0.00041 -0.00095 167 4ZZ -0.00027 -0.00109 -0.00201 -0.00047 -0.00062 168 4XY -0.00014 0.00104 0.00029 -0.00056 -0.00056 169 4XZ 0.00020 0.00106 0.00123 0.00013 0.00008 170 4YZ 0.00003 -0.00066 -0.00110 0.00041 0.00090 171 21 C 1S -0.00091 -0.00577 -0.00704 0.00064 0.00332 172 2S 0.00217 0.01513 0.01827 -0.00240 -0.01046 173 2PX 0.00304 0.01461 0.02301 0.00001 -0.00852 174 2PY -0.00455 -0.02673 -0.03060 -0.00452 0.00244 175 2PZ -0.00174 -0.01268 -0.02592 0.00356 0.01286 176 3S 0.00226 0.02641 0.02671 -0.00499 -0.01430 177 3PX 0.00124 0.01345 0.01879 -0.00117 -0.00576 178 3PY -0.00236 -0.02406 -0.02609 0.00095 0.00217 179 3PZ -0.00121 0.00038 0.00072 0.00149 0.00521 180 4XX -0.00014 -0.00025 0.00097 -0.00052 -0.00102 181 4YY -0.00007 0.00110 0.00230 0.00027 0.00089 182 4ZZ 0.00015 -0.00231 -0.00472 0.00022 0.00052 183 4XY -0.00005 -0.00088 -0.00150 -0.00018 -0.00008 184 4XZ -0.00016 0.00082 0.00040 -0.00032 0.00008 185 4YZ 0.00022 -0.00172 -0.00243 0.00056 -0.00018 186 22 H 1S 0.00045 -0.00829 -0.01915 0.00141 0.00383 187 2S 0.00055 -0.02410 -0.04094 0.00339 0.00858 188 23 H 1S -0.00099 0.00138 0.00358 -0.00241 -0.00316 189 2S -0.00166 0.00247 0.00912 -0.00183 -0.00136 101 102 103 104 105 101 12 H 1S 0.21653 102 2S 0.17484 0.16179 103 13 C 1S -0.00711 -0.00855 2.05155 104 2S 0.01431 0.01869 -0.05382 0.30572 105 2PX 0.00058 0.00095 0.00043 0.00106 0.40965 106 2PY 0.03514 0.05848 0.00160 -0.00040 0.00170 107 2PZ -0.00464 -0.02136 -0.00262 0.00176 0.00136 108 3S 0.04568 0.04456 -0.18855 0.28824 -0.00662 109 3PX 0.00113 0.00150 0.00166 -0.00192 0.18811 110 3PY 0.03551 0.04542 -0.00064 -0.00364 -0.00115 111 3PZ -0.00208 -0.00735 0.00103 0.00383 -0.00385 112 4XX -0.00066 -0.00195 -0.01794 0.00038 -0.00328 113 4YY -0.00006 0.00054 -0.01537 -0.00533 0.00016 114 4ZZ -0.00022 -0.00009 -0.01604 -0.00390 0.00311 115 4XY -0.00022 -0.00029 -0.00008 0.00005 -0.01494 116 4XZ 0.00001 -0.00009 -0.00035 0.00090 0.01928 117 4YZ 0.00183 0.00263 0.00167 -0.00333 -0.00023 118 14 H 1S -0.00644 -0.01570 -0.05267 0.10065 -0.22675 119 2S -0.01116 -0.02054 -0.00507 0.01755 -0.19657 120 15 H 1S -0.00595 -0.01564 -0.05317 0.10376 0.21052 121 2S -0.01247 -0.02183 -0.00801 0.02480 0.18924 122 16 C 1S 0.00906 0.00944 0.01088 -0.02058 -0.00134 123 2S -0.01886 -0.01914 -0.02059 0.03252 0.00281 124 2PX -0.00264 -0.00496 -0.00132 0.00277 0.00097 125 2PY -0.02740 -0.05412 0.06318 -0.12870 0.00068 126 2PZ 0.02317 0.04899 0.00451 -0.00830 -0.00481 127 3S -0.05101 -0.04966 0.00407 0.01150 0.00815 128 3PX -0.00128 -0.00130 -0.00001 0.00052 -0.00336 129 3PY -0.00646 -0.01727 0.01316 -0.03922 -0.00006 130 3PZ 0.01889 0.02804 0.00411 -0.00926 -0.00231 131 4XX -0.00157 -0.00085 0.00239 -0.00552 -0.00024 132 4YY 0.00632 0.00699 -0.00699 0.01206 0.00029 133 4ZZ -0.00193 -0.00444 0.00207 -0.00487 -0.00009 134 4XY 0.00041 0.00028 -0.00008 0.00018 -0.01175 135 4XZ -0.00016 -0.00004 -0.00017 0.00036 -0.00026 136 4YZ -0.00542 -0.00293 0.00029 -0.00022 -0.00023 137 17 H 1S -0.01146 -0.00788 0.00920 -0.02201 0.01965 138 2S -0.00985 -0.00374 0.01137 -0.02337 0.03802 139 18 H 1S -0.01320 -0.01061 0.00763 -0.01868 -0.01964 140 2S -0.01280 -0.00999 0.00916 -0.01962 -0.03899 141 19 O 1S 0.00023 -0.00073 -0.00089 0.00146 -0.00331 142 2S -0.00173 -0.00010 0.00250 -0.00312 0.00766 143 2PX -0.00821 -0.02363 0.00533 -0.01801 0.01419 144 2PY -0.01124 -0.01715 -0.00060 -0.00335 -0.00530 145 2PZ 0.00548 0.00028 0.00338 -0.01451 0.02279 146 3S -0.00084 0.00635 0.00123 -0.00708 0.01443 147 3PX -0.00684 -0.01801 0.00237 -0.01234 0.00779 148 3PY -0.01031 -0.01451 -0.00003 -0.00388 0.00071 149 3PZ 0.00471 0.00019 0.00165 -0.00911 0.01486 150 4XX -0.00053 -0.00076 0.00033 -0.00067 0.00070 151 4YY -0.00041 -0.00095 0.00018 -0.00021 0.00039 152 4ZZ -0.00047 -0.00062 -0.00011 0.00095 -0.00094 153 4XY 0.00056 0.00056 0.00017 -0.00077 0.00033 154 4XZ 0.00013 0.00008 -0.00019 0.00012 -0.00131 155 4YZ -0.00041 -0.00090 0.00019 -0.00072 0.00138 156 20 O 1S 0.00173 -0.00536 0.00053 -0.00106 -0.00043 157 2S -0.00387 0.01049 -0.00049 0.00167 0.00009 158 2PX -0.01225 -0.01367 -0.00320 0.00556 0.00151 159 2PY -0.00622 0.02069 0.00001 0.00025 -0.00399 160 2PZ -0.00348 -0.00452 -0.00303 0.00627 -0.00775 161 3S -0.00391 0.02446 -0.00551 0.00937 0.00566 162 3PX -0.00943 -0.00965 -0.00342 0.00706 0.00286 163 3PY -0.00471 0.01333 0.00101 -0.00042 -0.00460 164 3PZ -0.00061 0.00005 -0.00317 0.00531 -0.00718 165 4XX -0.00108 -0.00164 0.00039 -0.00010 -0.00077 166 4YY 0.00133 -0.00060 0.00026 -0.00023 0.00004 167 4ZZ -0.00012 -0.00035 0.00036 -0.00016 -0.00020 168 4XY 0.00001 -0.00025 0.00008 -0.00013 -0.00018 169 4XZ 0.00011 -0.00021 0.00001 0.00003 -0.00023 170 4YZ 0.00089 0.00122 0.00017 -0.00012 -0.00002 171 21 C 1S 0.00064 0.00332 -0.00074 0.00129 -0.00418 172 2S -0.00240 -0.01046 0.00118 -0.00376 0.01045 173 2PX 0.00001 -0.00852 0.00117 -0.00390 0.00753 174 2PY 0.00451 -0.00245 0.00041 0.00066 -0.00392 175 2PZ 0.00356 0.01286 0.00389 -0.00602 0.02078 176 3S -0.00499 -0.01430 0.00364 -0.00358 0.01714 177 3PX -0.00117 -0.00576 0.00009 0.00156 -0.00550 178 3PY -0.00095 -0.00217 0.00153 -0.00207 0.00329 179 3PZ 0.00149 0.00522 0.00251 -0.00398 0.01858 180 4XX -0.00052 -0.00102 -0.00042 0.00010 -0.00104 181 4YY 0.00027 0.00088 -0.00017 0.00024 -0.00038 182 4ZZ 0.00021 0.00052 0.00019 -0.00017 0.00064 183 4XY 0.00018 0.00008 -0.00011 0.00063 -0.00002 184 4XZ -0.00032 0.00008 -0.00012 0.00015 -0.00060 185 4YZ -0.00056 0.00018 -0.00021 0.00050 -0.00032 186 22 H 1S 0.00141 0.00382 0.00274 -0.00439 0.00948 187 2S 0.00338 0.00857 0.00002 0.00043 -0.00927 188 23 H 1S -0.00241 -0.00316 -0.00115 0.00154 -0.00511 189 2S -0.00183 -0.00135 -0.00180 0.00304 -0.01081 106 107 108 109 110 106 2PY 0.38291 107 2PZ -0.00801 0.38425 108 3S 0.00281 -0.03078 0.30988 109 3PX 0.00119 -0.00048 -0.00640 0.08761 110 3PY 0.17407 -0.00453 0.00144 0.00019 0.08594 111 3PZ -0.00580 0.18409 -0.01829 -0.00320 -0.00563 112 4XX -0.01097 0.01530 0.00049 -0.00152 -0.00464 113 4YY 0.01585 -0.00029 -0.00476 0.00010 0.00631 114 4ZZ -0.00872 -0.01050 -0.00207 0.00140 -0.00346 115 4XY -0.00029 -0.00019 0.00052 -0.00694 -0.00001 116 4XZ -0.00015 0.00278 0.00084 0.00862 -0.00048 117 4YZ 0.00116 -0.01101 -0.00288 0.00000 0.00097 118 14 H 1S -0.09063 0.10897 0.09095 -0.10499 -0.04033 119 2S -0.07455 0.09763 0.00713 -0.08841 -0.02801 120 15 H 1S -0.08908 0.13726 0.08501 0.09505 -0.04345 121 2S -0.07539 0.12322 0.00800 0.08583 -0.03550 122 16 C 1S -0.06318 0.00451 0.00406 -0.00001 -0.01317 123 2S 0.12870 -0.00830 0.01152 0.00053 0.03922 124 2PX -0.00078 -0.00481 0.00812 -0.00335 0.00001 125 2PY -0.31710 -0.00388 -0.13049 0.00072 -0.14850 126 2PZ 0.00389 0.01514 -0.00969 -0.00056 0.01765 127 3S 0.13048 -0.00967 -0.00753 0.00263 0.03402 128 3PX -0.00076 -0.00057 0.00263 -0.00354 -0.00002 129 3PY -0.14850 -0.01766 -0.03401 0.00001 -0.06770 130 3PZ 0.00269 -0.00379 -0.01212 0.00091 0.01003 131 4XX -0.00751 0.00089 -0.00619 -0.00002 -0.00312 132 4YY 0.00857 0.00020 0.01327 0.00004 0.00466 133 4ZZ -0.00851 0.00151 -0.00556 -0.00010 -0.00452 134 4XY 0.00013 -0.00041 0.00071 -0.00557 0.00014 135 4XZ 0.00014 -0.00082 0.00085 -0.00014 0.00004 136 4YZ 0.00038 -0.01056 -0.00037 -0.00005 -0.00004 137 17 H 1S -0.02863 -0.00451 -0.03486 0.01107 -0.01705 138 2S -0.05212 -0.00370 -0.03279 0.01810 -0.02387 139 18 H 1S -0.02850 -0.01332 -0.02417 -0.01020 -0.01558 140 2S -0.05290 -0.01551 -0.02154 -0.01829 -0.02211 141 19 O 1S -0.00156 -0.00351 0.00995 -0.00252 -0.00125 142 2S 0.00460 0.00429 -0.02048 0.00607 0.00267 143 2PX 0.00639 0.01696 -0.00192 0.00328 0.01938 144 2PY -0.00527 0.00509 0.03612 -0.01561 -0.00615 145 2PZ 0.00646 -0.00477 0.00079 0.01453 0.03456 146 3S 0.00365 0.03099 -0.03728 0.01032 0.00144 147 3PX 0.00288 0.01674 0.00158 0.00187 0.01325 148 3PY -0.00370 0.01032 0.02145 -0.00882 -0.00487 149 3PZ 0.00552 -0.00582 0.00167 0.01006 0.02463 150 4XX 0.00066 0.00009 -0.00060 0.00030 0.00077 151 4YY 0.00043 -0.00060 0.00190 -0.00051 -0.00014 152 4ZZ -0.00011 -0.00297 0.00104 -0.00011 -0.00011 153 4XY 0.00055 0.00121 0.00007 -0.00024 0.00092 154 4XZ -0.00022 -0.00001 0.00019 -0.00072 0.00037 155 4YZ 0.00038 -0.00030 -0.00016 0.00077 0.00137 156 20 O 1S 0.00004 0.00151 -0.00281 0.00075 -0.00058 157 2S 0.00151 -0.00172 0.00742 -0.00272 0.00239 158 2PX -0.00224 -0.00767 0.02638 0.00027 -0.00868 159 2PY 0.00513 0.00455 -0.00477 -0.00999 0.00483 160 2PZ 0.00068 0.00131 0.00499 -0.01015 -0.01016 161 3S -0.00632 -0.01969 0.01694 -0.00202 -0.00067 162 3PX -0.00407 -0.01174 0.02246 0.00004 -0.00895 163 3PY 0.00452 0.00595 -0.00487 -0.00802 0.00296 164 3PZ 0.00219 0.00063 0.00628 -0.00781 -0.00594 165 4XX 0.00028 0.00052 -0.00034 -0.00015 0.00009 166 4YY 0.00061 0.00050 0.00036 0.00036 0.00033 167 4ZZ 0.00068 0.00034 -0.00069 -0.00012 0.00029 168 4XY -0.00013 0.00027 -0.00042 -0.00015 0.00026 169 4XZ -0.00022 0.00000 -0.00002 -0.00011 -0.00037 170 4YZ -0.00009 0.00014 -0.00005 0.00020 0.00026 171 21 C 1S 0.00049 0.00164 0.00230 -0.00219 -0.00099 172 2S -0.00113 -0.00368 0.00039 0.00373 0.00152 173 2PX -0.00264 -0.00526 0.00413 0.00242 -0.00097 174 2PY 0.00083 0.00576 -0.01254 0.00021 -0.00302 175 2PZ 0.00457 -0.00622 -0.02456 0.01066 0.00616 176 3S -0.00369 -0.00970 0.00241 0.00770 -0.00075 177 3PX 0.00216 -0.00263 0.00716 -0.00276 0.00131 178 3PY 0.00153 0.00504 -0.00692 0.00030 -0.00137 179 3PZ 0.00429 -0.00659 -0.00694 0.00831 0.00533 180 4XX 0.00067 0.00050 0.00164 -0.00066 0.00061 181 4YY 0.00004 -0.00026 -0.00028 -0.00012 0.00020 182 4ZZ -0.00028 -0.00044 -0.00145 0.00042 -0.00067 183 4XY -0.00014 -0.00031 -0.00025 0.00018 -0.00120 184 4XZ 0.00007 -0.00009 -0.00083 -0.00013 0.00029 185 4YZ -0.00013 -0.00017 0.00089 -0.00066 -0.00108 186 22 H 1S -0.00108 -0.00232 -0.01586 0.00486 0.00076 187 2S -0.00045 0.00569 -0.01633 -0.00313 -0.00232 188 23 H 1S 0.00147 0.00316 0.00510 -0.00276 0.00180 189 2S 0.00523 0.00295 0.00887 -0.00560 0.00457 111 112 113 114 115 111 3PZ 0.09998 112 4XX 0.00716 0.00113 113 4YY -0.00053 -0.00041 0.00126 114 4ZZ -0.00430 -0.00005 -0.00032 0.00093 115 4XY 0.00002 0.00012 -0.00002 -0.00010 0.00089 116 4XZ 0.00123 -0.00009 0.00002 0.00008 -0.00069 117 4YZ -0.00556 -0.00051 0.00023 0.00033 0.00001 118 14 H 1S 0.05528 0.00920 -0.00555 -0.00366 0.00888 119 2S 0.04188 0.00806 -0.00390 -0.00289 0.00831 120 15 H 1S 0.06574 0.00653 -0.00534 -0.00094 -0.00815 121 2S 0.05775 0.00544 -0.00383 -0.00010 -0.00785 122 16 C 1S 0.00411 0.00239 -0.00699 0.00207 0.00007 123 2S -0.00927 -0.00552 0.01206 -0.00487 -0.00018 124 2PX -0.00232 -0.00023 0.00028 -0.00009 0.01175 125 2PY -0.00268 0.00751 -0.00857 0.00851 0.00012 126 2PZ -0.00378 0.00089 0.00021 0.00151 0.00041 127 3S -0.01212 -0.00618 0.01327 -0.00555 -0.00071 128 3PX 0.00089 -0.00001 0.00004 -0.00010 0.00557 129 3PY -0.01003 0.00312 -0.00466 0.00452 0.00014 130 3PZ -0.00874 -0.00002 0.00041 0.00108 0.00004 131 4XX -0.00002 0.00022 -0.00012 0.00027 -0.00007 132 4YY 0.00041 -0.00012 -0.00004 -0.00025 -0.00002 133 4ZZ 0.00108 0.00027 -0.00025 0.00017 0.00009 134 4XY -0.00004 0.00007 0.00002 -0.00009 0.00085 135 4XZ -0.00053 -0.00005 0.00005 0.00001 0.00057 136 4YZ -0.00543 -0.00043 0.00009 0.00032 0.00002 137 17 H 1S -0.00687 -0.00017 0.00191 0.00119 -0.00716 138 2S -0.00114 0.00083 -0.00134 0.00239 -0.00688 139 18 H 1S -0.01210 -0.00026 0.00235 0.00094 0.00686 140 2S -0.01043 0.00103 -0.00085 0.00194 0.00700 141 19 O 1S -0.00260 -0.00024 -0.00009 0.00032 0.00011 142 2S 0.00532 0.00042 0.00020 -0.00062 -0.00024 143 2PX -0.02424 0.00178 -0.00045 -0.00173 -0.00035 144 2PY 0.01244 0.00001 -0.00057 0.00025 0.00010 145 2PZ -0.07092 0.00075 0.00013 -0.00111 -0.00052 146 3S 0.01962 0.00145 0.00078 -0.00161 -0.00046 147 3PX -0.01847 0.00145 -0.00014 -0.00150 -0.00014 148 3PY 0.01267 0.00022 -0.00036 0.00005 -0.00002 149 3PZ -0.05218 0.00050 0.00024 -0.00108 -0.00038 150 4XX -0.00043 -0.00001 -0.00006 0.00008 0.00000 151 4YY 0.00045 -0.00007 0.00000 0.00004 -0.00003 152 4ZZ -0.00190 -0.00009 0.00000 0.00002 0.00002 153 4XY -0.00022 0.00009 0.00000 -0.00010 -0.00003 154 4XZ -0.00056 0.00001 -0.00003 0.00003 0.00005 155 4YZ -0.00267 0.00003 -0.00003 -0.00001 -0.00002 156 20 O 1S 0.00209 0.00013 -0.00006 -0.00008 -0.00015 157 2S -0.00484 -0.00043 0.00000 0.00008 0.00040 158 2PX -0.00472 -0.00040 -0.00124 0.00055 0.00056 159 2PY 0.01504 0.00008 0.00068 -0.00075 0.00016 160 2PZ 0.01402 0.00008 -0.00088 -0.00066 0.00125 161 3S -0.01632 -0.00102 0.00020 0.00030 0.00032 162 3PX -0.00429 -0.00058 -0.00090 0.00056 0.00027 163 3PY 0.01321 0.00011 0.00056 -0.00065 0.00003 164 3PZ 0.00935 -0.00002 -0.00056 -0.00050 0.00093 165 4XX 0.00015 0.00003 -0.00005 0.00000 0.00008 166 4YY -0.00035 0.00001 -0.00003 0.00002 0.00001 167 4ZZ 0.00082 0.00000 0.00000 0.00000 -0.00002 168 4XY 0.00018 0.00001 0.00000 0.00001 0.00001 169 4XZ 0.00013 0.00001 -0.00001 -0.00001 -0.00002 170 4YZ -0.00020 0.00000 0.00006 0.00000 -0.00006 171 21 C 1S 0.00104 -0.00017 0.00001 -0.00012 0.00016 172 2S -0.00478 -0.00006 -0.00040 0.00031 -0.00012 173 2PX -0.00615 0.00012 -0.00049 0.00035 -0.00022 174 2PY 0.00851 0.00031 -0.00019 -0.00019 0.00030 175 2PZ 0.00044 0.00033 0.00019 -0.00026 -0.00076 176 3S -0.00791 -0.00034 -0.00047 0.00054 -0.00011 177 3PX -0.00528 0.00002 -0.00014 -0.00013 0.00004 178 3PY 0.00902 0.00012 0.00003 -0.00012 -0.00025 179 3PZ -0.00796 -0.00007 0.00011 -0.00031 -0.00032 180 4XX -0.00108 0.00003 -0.00002 -0.00007 0.00004 181 4YY -0.00070 -0.00002 0.00003 -0.00002 0.00003 182 4ZZ 0.00192 -0.00001 0.00002 0.00008 -0.00007 183 4XY 0.00132 -0.00006 -0.00003 0.00006 0.00001 184 4XZ -0.00024 0.00002 0.00000 -0.00001 0.00001 185 4YZ 0.00226 -0.00005 -0.00002 0.00005 0.00001 186 22 H 1S 0.00532 0.00033 -0.00010 0.00017 -0.00054 187 2S 0.01840 0.00046 0.00017 0.00023 -0.00043 188 23 H 1S -0.00237 -0.00002 0.00002 -0.00028 0.00025 189 2S -0.00684 0.00006 0.00012 -0.00071 0.00030 116 117 118 119 120 116 4XZ 0.00132 117 4YZ -0.00011 0.00084 118 14 H 1S -0.01034 -0.00477 0.21376 119 2S -0.01046 -0.00364 0.16695 0.15913 120 15 H 1S 0.01188 -0.00593 -0.02493 -0.04817 0.21436 121 2S 0.01115 -0.00488 -0.04794 -0.05033 0.17097 122 16 C 1S -0.00017 -0.00029 0.00920 0.01137 0.00763 123 2S 0.00036 0.00022 -0.02201 -0.02337 -0.01868 124 2PX -0.00026 0.00023 0.01967 0.03805 -0.01963 125 2PY -0.00014 0.00038 0.02863 0.05211 0.02851 126 2PZ -0.00082 0.01056 -0.00451 -0.00370 -0.01332 127 3S 0.00084 0.00037 -0.03484 -0.03277 -0.02418 128 3PX -0.00014 0.00005 0.01108 0.01812 -0.01020 129 3PY -0.00004 -0.00004 0.01705 0.02386 0.01558 130 3PZ -0.00052 0.00543 -0.00688 -0.00115 -0.01209 131 4XX -0.00005 0.00043 -0.00017 0.00084 -0.00026 132 4YY 0.00005 -0.00009 0.00191 -0.00134 0.00235 133 4ZZ 0.00001 -0.00032 0.00119 0.00239 0.00094 134 4XY -0.00057 0.00002 0.00716 0.00688 -0.00686 135 4XZ 0.00000 0.00010 0.00092 0.00182 -0.00139 136 4YZ -0.00010 0.00056 -0.00316 -0.00276 -0.00427 137 17 H 1S 0.00092 0.00316 -0.02625 -0.03043 0.01577 138 2S 0.00182 0.00276 -0.03043 -0.03704 0.02951 139 18 H 1S -0.00139 0.00427 0.01578 0.02953 -0.02857 140 2S -0.00253 0.00379 0.03098 0.04210 -0.03308 141 19 O 1S 0.00004 0.00014 0.00102 -0.00377 -0.00142 142 2S 0.00002 -0.00015 -0.00343 0.00516 0.00191 143 2PX 0.00025 -0.00038 -0.00280 0.02589 0.00504 144 2PY 0.00058 -0.00039 0.00221 -0.03114 0.00124 145 2PZ 0.00133 0.00079 -0.01265 0.05331 0.00448 146 3S -0.00033 -0.00153 0.00103 0.01850 0.01187 147 3PX -0.00018 -0.00067 0.00188 0.02520 0.00410 148 3PY 0.00062 -0.00052 0.00066 -0.02182 0.00491 149 3PZ 0.00040 0.00073 -0.00835 0.03921 0.00074 150 4XX 0.00023 0.00001 -0.00095 -0.00059 0.00048 151 4YY 0.00004 0.00005 -0.00076 -0.00272 -0.00012 152 4ZZ -0.00017 0.00010 0.00027 0.00057 -0.00138 153 4XY 0.00001 -0.00003 0.00007 0.00063 0.00018 154 4XZ 0.00001 0.00000 0.00075 0.00107 -0.00040 155 4YZ 0.00011 0.00001 -0.00080 0.00166 0.00042 156 20 O 1S 0.00004 -0.00019 0.00043 -0.00016 0.00030 157 2S -0.00009 0.00023 -0.00049 0.00112 -0.00076 158 2PX 0.00056 0.00079 -0.00284 -0.01780 0.00029 159 2PY -0.00031 -0.00002 0.00250 -0.00813 -0.00247 160 2PZ -0.00040 0.00035 0.00378 -0.01645 -0.00409 161 3S -0.00004 0.00155 -0.00547 -0.00422 -0.00191 162 3PX 0.00048 0.00083 -0.00432 -0.01866 0.00043 163 3PY -0.00019 -0.00026 0.00270 -0.00612 -0.00155 164 3PZ -0.00041 0.00022 0.00323 -0.01135 -0.00383 165 4XX -0.00005 -0.00002 0.00057 0.00084 -0.00038 166 4YY 0.00003 -0.00004 -0.00003 0.00043 0.00009 167 4ZZ 0.00003 -0.00011 0.00006 -0.00026 0.00012 168 4XY -0.00002 -0.00006 0.00027 0.00062 0.00007 169 4XZ -0.00001 0.00001 0.00007 -0.00028 -0.00003 170 4YZ -0.00002 0.00000 0.00000 0.00050 0.00003 171 21 C 1S -0.00041 0.00004 0.00232 0.00146 -0.00163 172 2S 0.00086 -0.00001 -0.00615 -0.00489 0.00392 173 2PX 0.00078 0.00001 -0.00386 -0.00470 0.00292 174 2PY -0.00074 -0.00038 0.00439 0.00614 -0.00113 175 2PZ 0.00081 0.00023 -0.00980 -0.00127 0.00499 176 3S 0.00130 -0.00006 -0.01084 -0.00925 0.00604 177 3PX -0.00013 -0.00001 0.00305 0.00217 -0.00275 178 3PY -0.00003 -0.00028 -0.00170 -0.00521 0.00226 179 3PZ 0.00060 0.00024 -0.01097 -0.00186 0.00368 180 4XX -0.00005 0.00001 0.00048 0.00076 -0.00051 181 4YY -0.00002 0.00001 0.00008 0.00094 -0.00025 182 4ZZ 0.00004 -0.00003 -0.00029 -0.00156 0.00029 183 4XY 0.00001 0.00001 -0.00021 -0.00155 0.00012 184 4XZ -0.00004 0.00000 0.00042 0.00100 -0.00029 185 4YZ 0.00004 0.00000 -0.00009 -0.00303 0.00004 186 22 H 1S 0.00056 0.00000 -0.00329 -0.00317 0.00352 187 2S -0.00026 -0.00019 0.00823 -0.00071 -0.00106 188 23 H 1S -0.00038 0.00002 0.00242 0.00384 -0.00204 189 2S -0.00086 0.00011 0.00554 0.00907 -0.00567 121 122 123 124 125 121 2S 0.15412 122 16 C 1S 0.00916 2.05155 123 2S -0.01962 -0.05383 0.30572 124 2PX -0.03897 0.00043 0.00106 0.40965 125 2PY 0.05290 -0.00160 0.00040 -0.00170 0.38291 126 2PZ -0.01552 -0.00262 0.00176 0.00136 0.00801 127 3S -0.02154 -0.18854 0.28822 -0.00662 -0.00280 128 3PX -0.01829 0.00166 -0.00191 0.18810 -0.00120 129 3PY 0.02211 0.00063 0.00365 0.00115 0.17407 130 3PZ -0.01043 0.00102 0.00384 -0.00385 0.00580 131 4XX 0.00102 -0.01794 0.00038 -0.00326 0.01097 132 4YY -0.00084 -0.01537 -0.00533 0.00015 -0.01585 133 4ZZ 0.00194 -0.01604 -0.00390 0.00311 0.00872 134 4XY -0.00700 0.00008 -0.00006 0.01495 -0.00031 135 4XZ -0.00253 -0.00035 0.00090 0.01928 0.00015 136 4YZ -0.00379 -0.00167 0.00333 0.00022 0.00116 137 17 H 1S 0.03097 -0.05267 0.10065 -0.22670 0.09071 138 2S 0.04208 -0.00507 0.01755 -0.19653 0.07461 139 18 H 1S -0.03308 -0.05317 0.10376 0.21057 0.08903 140 2S -0.03655 -0.00801 0.02480 0.18929 0.07534 141 19 O 1S -0.00134 0.00053 -0.00106 -0.00043 -0.00004 142 2S 0.00159 -0.00049 0.00167 0.00009 -0.00152 143 2PX 0.01228 -0.00320 0.00557 0.00151 0.00223 144 2PY 0.00012 -0.00001 -0.00025 0.00399 0.00512 145 2PZ 0.02220 -0.00303 0.00628 -0.00775 -0.00069 146 3S 0.00867 -0.00551 0.00937 0.00566 0.00633 147 3PX 0.00835 -0.00342 0.00706 0.00285 0.00407 148 3PY 0.00376 -0.00101 0.00042 0.00460 0.00452 149 3PZ 0.01207 -0.00317 0.00532 -0.00718 -0.00219 150 4XX 0.00132 0.00039 -0.00010 -0.00077 -0.00028 151 4YY -0.00018 0.00026 -0.00023 0.00004 -0.00061 152 4ZZ -0.00159 0.00036 -0.00015 -0.00020 -0.00068 153 4XY 0.00040 -0.00008 0.00013 0.00018 -0.00013 154 4XZ 0.00006 0.00001 0.00003 -0.00023 0.00022 155 4YZ 0.00126 -0.00017 0.00012 0.00002 -0.00009 156 20 O 1S 0.00038 -0.00089 0.00146 -0.00331 0.00156 157 2S 0.00004 0.00250 -0.00312 0.00766 -0.00460 158 2PX -0.00765 0.00533 -0.01801 0.01419 -0.00639 159 2PY -0.00237 0.00060 0.00335 0.00530 -0.00527 160 2PZ -0.01189 0.00338 -0.01452 0.02279 -0.00646 161 3S -0.00502 0.00123 -0.00707 0.01443 -0.00366 162 3PX -0.00671 0.00237 -0.01234 0.00780 -0.00288 163 3PY -0.00086 0.00003 0.00388 -0.00071 -0.00369 164 3PZ -0.00942 0.00165 -0.00911 0.01486 -0.00552 165 4XX -0.00037 0.00033 -0.00067 0.00070 -0.00066 166 4YY 0.00026 0.00018 -0.00021 0.00039 -0.00043 167 4ZZ 0.00049 -0.00011 0.00095 -0.00094 0.00011 168 4XY 0.00041 -0.00017 0.00076 -0.00033 0.00055 169 4XZ -0.00009 -0.00019 0.00012 -0.00131 0.00022 170 4YZ 0.00013 -0.00019 0.00072 -0.00138 0.00038 171 21 C 1S -0.00216 -0.00074 0.00129 -0.00418 -0.00049 172 2S 0.00597 0.00118 -0.00375 0.01044 0.00113 173 2PX 0.00605 0.00117 -0.00389 0.00752 0.00264 174 2PY -0.00308 -0.00041 -0.00066 0.00392 0.00084 175 2PZ 0.00659 0.00389 -0.00601 0.02075 -0.00457 176 3S 0.00726 0.00364 -0.00358 0.01712 0.00368 177 3PX -0.00153 0.00009 0.00155 -0.00549 -0.00216 178 3PY 0.00166 -0.00153 0.00208 -0.00330 0.00153 179 3PZ 0.00372 0.00250 -0.00397 0.01856 -0.00429 180 4XX -0.00060 -0.00042 0.00010 -0.00104 -0.00067 181 4YY 0.00000 -0.00017 0.00024 -0.00038 -0.00004 182 4ZZ 0.00018 0.00019 -0.00017 0.00063 0.00028 183 4XY -0.00044 0.00011 -0.00063 0.00002 -0.00014 184 4XZ -0.00012 -0.00012 0.00015 -0.00060 -0.00007 185 4YZ -0.00053 0.00021 -0.00050 0.00032 -0.00014 186 22 H 1S 0.00525 0.00274 -0.00438 0.00947 0.00108 187 2S 0.00007 0.00002 0.00043 -0.00927 0.00045 188 23 H 1S -0.00333 -0.00115 0.00154 -0.00510 -0.00147 189 2S -0.00700 -0.00179 0.00303 -0.01079 -0.00523 126 127 128 129 130 126 2PZ 0.38423 127 3S -0.03076 0.30983 128 3PX -0.00049 -0.00639 0.08761 129 3PY 0.00453 -0.00144 -0.00020 0.08595 130 3PZ 0.18408 -0.01827 -0.00320 0.00563 0.09998 131 4XX 0.01530 0.00049 -0.00151 0.00464 0.00716 132 4YY -0.00029 -0.00476 0.00009 -0.00631 -0.00053 133 4ZZ -0.01050 -0.00207 0.00140 0.00346 -0.00430 134 4XY 0.00018 -0.00052 0.00694 -0.00002 -0.00003 135 4XZ 0.00277 0.00084 0.00862 0.00048 0.00123 136 4YZ 0.01101 0.00288 0.00000 0.00097 0.00556 137 17 H 1S 0.10901 0.09095 -0.10497 0.04037 0.05530 138 2S 0.09765 0.00714 -0.08840 0.02804 0.04190 139 18 H 1S 0.13722 0.08502 0.09507 0.04343 0.06571 140 2S 0.12319 0.00801 0.08584 0.03548 0.05773 141 19 O 1S 0.00151 -0.00282 0.00075 0.00058 0.00209 142 2S -0.00172 0.00742 -0.00272 -0.00239 -0.00485 143 2PX -0.00768 0.02636 0.00029 0.00869 -0.00472 144 2PY -0.00454 0.00476 0.01001 0.00483 -0.01504 145 2PZ 0.00130 0.00499 -0.01013 0.01016 0.01402 146 3S -0.01968 0.01692 -0.00202 0.00068 -0.01631 147 3PX -0.01173 0.02244 0.00006 0.00895 -0.00429 148 3PY -0.00595 0.00486 0.00803 0.00295 -0.01321 149 3PZ 0.00062 0.00629 -0.00779 0.00594 0.00935 150 4XX 0.00052 -0.00034 -0.00015 -0.00009 0.00015 151 4YY 0.00050 0.00036 0.00036 -0.00033 -0.00035 152 4ZZ 0.00034 -0.00069 -0.00012 -0.00029 0.00082 153 4XY -0.00027 0.00042 0.00016 0.00026 -0.00018 154 4XZ 0.00000 -0.00002 -0.00011 0.00037 0.00013 155 4YZ -0.00014 0.00005 -0.00020 0.00026 0.00020 156 20 O 1S -0.00351 0.00995 -0.00252 0.00125 -0.00260 157 2S 0.00429 -0.02049 0.00607 -0.00267 0.00532 158 2PX 0.01696 -0.00194 0.00327 -0.01938 -0.02423 159 2PY -0.00509 -0.03611 0.01560 -0.00617 -0.01245 160 2PZ -0.00478 0.00079 0.01451 -0.03458 -0.07093 161 3S 0.03098 -0.03728 0.01032 -0.00145 0.01962 162 3PX 0.01674 0.00157 0.00186 -0.01325 -0.01847 163 3PY -0.01032 -0.02144 0.00882 -0.00487 -0.01267 164 3PZ -0.00583 0.00167 0.01005 -0.02464 -0.05219 165 4XX 0.00009 -0.00060 0.00030 -0.00077 -0.00043 166 4YY -0.00060 0.00190 -0.00051 0.00014 0.00045 167 4ZZ -0.00297 0.00104 -0.00011 0.00011 -0.00189 168 4XY -0.00121 -0.00006 0.00024 0.00092 0.00022 169 4XZ -0.00001 0.00019 -0.00072 -0.00037 -0.00056 170 4YZ 0.00031 0.00016 -0.00077 0.00137 0.00267 171 21 C 1S 0.00164 0.00230 -0.00218 0.00099 0.00103 172 2S -0.00368 0.00039 0.00373 -0.00152 -0.00478 173 2PX -0.00526 0.00413 0.00242 0.00098 -0.00614 174 2PY -0.00576 0.01255 -0.00021 -0.00302 -0.00851 175 2PZ -0.00621 -0.02454 0.01064 -0.00615 0.00044 176 3S -0.00969 0.00241 0.00769 0.00075 -0.00790 177 3PX -0.00262 0.00715 -0.00275 -0.00130 -0.00528 178 3PY -0.00504 0.00692 -0.00031 -0.00137 -0.00902 179 3PZ -0.00659 -0.00693 0.00830 -0.00533 -0.00796 180 4XX 0.00050 0.00164 -0.00066 -0.00061 -0.00108 181 4YY -0.00026 -0.00028 -0.00012 -0.00020 -0.00070 182 4ZZ -0.00044 -0.00145 0.00042 0.00067 0.00192 183 4XY 0.00031 0.00025 -0.00018 -0.00120 -0.00132 184 4XZ -0.00009 -0.00082 -0.00013 -0.00029 -0.00024 185 4YZ 0.00017 -0.00089 0.00066 -0.00108 -0.00226 186 22 H 1S -0.00232 -0.01586 0.00485 -0.00075 0.00533 187 2S 0.00570 -0.01633 -0.00314 0.00233 0.01841 188 23 H 1S 0.00315 0.00510 -0.00275 -0.00181 -0.00237 189 2S 0.00295 0.00886 -0.00558 -0.00458 -0.00684 131 132 133 134 135 131 4XX 0.00113 132 4YY -0.00041 0.00126 133 4ZZ -0.00005 -0.00032 0.00093 134 4XY -0.00012 0.00002 0.00010 0.00089 135 4XZ -0.00009 0.00002 0.00008 0.00069 0.00132 136 4YZ 0.00051 -0.00023 -0.00033 0.00001 0.00011 137 17 H 1S 0.00919 -0.00554 -0.00366 -0.00888 -0.01034 138 2S 0.00805 -0.00390 -0.00288 -0.00831 -0.01046 139 18 H 1S 0.00654 -0.00534 -0.00094 0.00814 0.01188 140 2S 0.00545 -0.00384 -0.00010 0.00784 0.01115 141 19 O 1S 0.00013 -0.00006 -0.00008 0.00015 0.00004 142 2S -0.00043 0.00000 0.00008 -0.00040 -0.00009 143 2PX -0.00040 -0.00124 0.00054 -0.00056 0.00056 144 2PY -0.00008 -0.00068 0.00075 0.00016 0.00031 145 2PZ 0.00008 -0.00088 -0.00066 -0.00125 -0.00040 146 3S -0.00102 0.00020 0.00030 -0.00032 -0.00004 147 3PX -0.00058 -0.00090 0.00056 -0.00027 0.00048 148 3PY -0.00011 -0.00056 0.00065 0.00003 0.00019 149 3PZ -0.00002 -0.00056 -0.00050 -0.00093 -0.00041 150 4XX 0.00003 -0.00005 0.00000 -0.00008 -0.00005 151 4YY 0.00001 -0.00003 0.00002 -0.00001 0.00003 152 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00003 153 4XY -0.00001 0.00000 -0.00001 0.00001 0.00002 154 4XZ 0.00001 -0.00001 -0.00001 0.00002 -0.00001 155 4YZ 0.00000 -0.00006 0.00000 -0.00006 0.00002 156 20 O 1S -0.00024 -0.00010 0.00032 -0.00011 0.00004 157 2S 0.00042 0.00020 -0.00062 0.00024 0.00002 158 2PX 0.00178 -0.00045 -0.00173 0.00035 0.00025 159 2PY -0.00001 0.00057 -0.00025 0.00010 -0.00058 160 2PZ 0.00075 0.00013 -0.00111 0.00052 0.00133 161 3S 0.00145 0.00078 -0.00161 0.00046 -0.00033 162 3PX 0.00145 -0.00014 -0.00150 0.00014 -0.00018 163 3PY -0.00022 0.00036 -0.00005 -0.00002 -0.00062 164 3PZ 0.00050 0.00024 -0.00108 0.00038 0.00040 165 4XX -0.00001 -0.00006 0.00008 0.00000 0.00023 166 4YY -0.00007 0.00000 0.00004 0.00003 0.00004 167 4ZZ -0.00009 0.00000 0.00002 -0.00002 -0.00017 168 4XY -0.00009 0.00000 0.00010 -0.00003 -0.00001 169 4XZ 0.00001 -0.00003 0.00003 -0.00005 0.00001 170 4YZ -0.00003 0.00003 0.00001 -0.00002 -0.00011 171 21 C 1S -0.00017 0.00002 -0.00012 -0.00016 -0.00041 172 2S -0.00006 -0.00040 0.00031 0.00011 0.00086 173 2PX 0.00012 -0.00049 0.00035 0.00022 0.00078 174 2PY -0.00031 0.00019 0.00019 0.00030 0.00074 175 2PZ 0.00034 0.00019 -0.00026 0.00076 0.00081 176 3S -0.00033 -0.00048 0.00054 0.00011 0.00130 177 3PX 0.00002 -0.00014 -0.00013 -0.00004 -0.00013 178 3PY -0.00012 -0.00003 0.00012 -0.00025 0.00003 179 3PZ -0.00007 0.00011 -0.00031 0.00032 0.00060 180 4XX 0.00003 -0.00002 -0.00007 -0.00004 -0.00005 181 4YY -0.00002 0.00003 -0.00001 -0.00003 -0.00002 182 4ZZ -0.00001 0.00002 0.00008 0.00007 0.00004 183 4XY 0.00006 0.00003 -0.00006 0.00001 -0.00001 184 4XZ 0.00002 0.00000 -0.00001 -0.00001 -0.00004 185 4YZ 0.00005 0.00002 -0.00005 0.00001 -0.00004 186 22 H 1S 0.00033 -0.00010 0.00017 0.00054 0.00056 187 2S 0.00046 0.00017 0.00023 0.00043 -0.00026 188 23 H 1S -0.00002 0.00002 -0.00028 -0.00025 -0.00038 189 2S 0.00006 0.00012 -0.00072 -0.00030 -0.00086 136 137 138 139 140 136 4YZ 0.00084 137 17 H 1S 0.00477 0.21376 138 2S 0.00364 0.16695 0.15912 139 18 H 1S 0.00592 -0.02492 -0.04818 0.21436 140 2S 0.00488 -0.04794 -0.05034 0.17097 0.15413 141 19 O 1S 0.00019 0.00043 -0.00015 0.00030 0.00038 142 2S -0.00023 -0.00050 0.00112 -0.00076 0.00004 143 2PX -0.00079 -0.00284 -0.01779 0.00029 -0.00766 144 2PY -0.00002 -0.00249 0.00814 0.00247 0.00236 145 2PZ -0.00035 0.00378 -0.01644 -0.00409 -0.01191 146 3S -0.00155 -0.00546 -0.00421 -0.00191 -0.00501 147 3PX -0.00083 -0.00431 -0.01865 0.00043 -0.00672 148 3PY -0.00026 -0.00270 0.00613 0.00155 0.00086 149 3PZ -0.00022 0.00323 -0.01135 -0.00383 -0.00944 150 4XX 0.00002 0.00057 0.00084 -0.00038 -0.00037 151 4YY 0.00004 -0.00003 0.00043 0.00009 0.00026 152 4ZZ 0.00011 0.00006 -0.00026 0.00012 0.00049 153 4XY -0.00006 -0.00027 -0.00062 -0.00007 -0.00041 154 4XZ -0.00001 0.00007 -0.00028 -0.00003 -0.00009 155 4YZ 0.00000 0.00000 -0.00050 -0.00003 -0.00013 156 20 O 1S -0.00014 0.00102 -0.00377 -0.00142 -0.00135 157 2S 0.00015 -0.00343 0.00516 0.00192 0.00160 158 2PX 0.00038 -0.00280 0.02589 0.00504 0.01228 159 2PY -0.00039 -0.00221 0.03113 -0.00124 -0.00012 160 2PZ -0.00079 -0.01266 0.05331 0.00448 0.02221 161 3S 0.00153 0.00104 0.01850 0.01187 0.00866 162 3PX 0.00067 0.00187 0.02520 0.00410 0.00835 163 3PY -0.00052 -0.00067 0.02181 -0.00491 -0.00375 164 3PZ -0.00073 -0.00835 0.03921 0.00074 0.01208 165 4XX -0.00001 -0.00096 -0.00059 0.00048 0.00132 166 4YY -0.00005 -0.00076 -0.00272 -0.00012 -0.00018 167 4ZZ -0.00010 0.00027 0.00057 -0.00138 -0.00159 168 4XY -0.00003 -0.00007 -0.00063 -0.00018 -0.00040 169 4XZ 0.00000 0.00075 0.00107 -0.00040 0.00006 170 4YZ 0.00001 0.00080 -0.00166 -0.00042 -0.00126 171 21 C 1S -0.00004 0.00232 0.00146 -0.00163 -0.00215 172 2S 0.00001 -0.00614 -0.00488 0.00392 0.00596 173 2PX -0.00001 -0.00386 -0.00470 0.00292 0.00604 174 2PY -0.00038 -0.00438 -0.00614 0.00113 0.00308 175 2PZ -0.00023 -0.00978 -0.00126 0.00498 0.00658 176 3S 0.00006 -0.01083 -0.00924 0.00604 0.00725 177 3PX 0.00001 0.00304 0.00217 -0.00275 -0.00153 178 3PY -0.00028 0.00170 0.00521 -0.00227 -0.00166 179 3PZ -0.00024 -0.01096 -0.00186 0.00367 0.00371 180 4XX -0.00001 0.00048 0.00076 -0.00051 -0.00060 181 4YY -0.00001 0.00008 0.00093 -0.00025 0.00000 182 4ZZ 0.00003 -0.00029 -0.00156 0.00029 0.00018 183 4XY 0.00001 0.00021 0.00155 -0.00012 0.00044 184 4XZ 0.00000 0.00041 0.00100 -0.00029 -0.00012 185 4YZ 0.00000 0.00009 0.00303 -0.00004 0.00054 186 22 H 1S 0.00000 -0.00328 -0.00317 0.00351 0.00524 187 2S 0.00019 0.00823 -0.00071 -0.00106 0.00006 188 23 H 1S -0.00002 0.00241 0.00384 -0.00204 -0.00333 189 2S -0.00011 0.00553 0.00906 -0.00567 -0.00699 141 142 143 144 145 141 19 O 1S 2.07631 142 2S -0.17760 0.49822 143 2PX 0.01498 -0.03303 0.60903 144 2PY 0.03783 -0.06785 0.02328 0.65547 145 2PZ 0.00166 -0.01000 0.13078 -0.05403 0.75665 146 3S -0.25386 0.60569 -0.06399 -0.21999 0.01841 147 3PX 0.00861 -0.01865 0.37757 0.03161 0.15080 148 3PY 0.02431 -0.04368 0.03799 0.42639 -0.05295 149 3PZ 0.00153 -0.00875 0.13317 -0.05592 0.51230 150 4XX -0.01586 -0.00154 0.01544 -0.00286 0.00181 151 4YY -0.01232 -0.00875 -0.00316 0.03875 -0.00490 152 4ZZ -0.01236 -0.00890 -0.00405 -0.00406 -0.00031 153 4XY 0.00167 -0.00366 0.02452 0.00973 0.00318 154 4XZ 0.00365 -0.00777 0.00130 -0.00126 0.01026 155 4YZ -0.00132 0.00260 0.00390 0.00041 0.02842 156 20 O 1S 0.00099 -0.00152 0.00557 0.01149 -0.00851 157 2S -0.00152 0.00261 -0.01122 -0.02911 0.01684 158 2PX 0.00557 -0.01122 -0.02058 -0.00101 -0.00837 159 2PY -0.01149 0.02911 0.00102 0.13224 -0.00919 160 2PZ -0.00851 0.01684 -0.00837 0.00921 -0.00624 161 3S -0.01390 0.02795 -0.03899 -0.06197 0.06497 162 3PX 0.00752 -0.01655 -0.01695 0.00092 -0.02311 163 3PY -0.00500 0.01300 -0.00205 0.10537 -0.01575 164 3PZ -0.00919 0.01883 -0.01538 0.00490 0.00116 165 4XX 0.00058 -0.00107 0.00266 -0.00320 0.00013 166 4YY 0.00042 -0.00122 -0.00055 0.00269 0.00101 167 4ZZ -0.00022 0.00064 -0.00029 -0.00092 -0.00467 168 4XY -0.00073 0.00178 0.00050 0.00346 0.00058 169 4XZ -0.00010 0.00043 -0.00094 0.00294 0.00095 170 4YZ 0.00051 -0.00112 0.00020 -0.00058 -0.00139 171 21 C 1S 0.00294 -0.00590 0.02338 -0.05820 -0.02418 172 2S -0.00083 0.00089 -0.04661 0.12757 0.04869 173 2PX -0.01605 0.03991 -0.05519 0.14942 0.05237 174 2PY 0.02706 -0.06415 0.12396 -0.21673 -0.13681 175 2PZ 0.01358 -0.03254 0.05114 -0.13725 -0.05219 176 3S 0.02954 -0.07435 -0.02490 0.09682 0.04026 177 3PX 0.00431 -0.00925 -0.00516 0.05810 0.04458 178 3PY 0.00237 -0.00176 0.05004 -0.01689 -0.07313 179 3PZ -0.00271 0.00577 0.05306 -0.05231 0.04590 180 4XX 0.00255 -0.00540 0.02074 0.00162 0.00857 181 4YY -0.00598 0.01429 -0.01419 -0.00367 0.01632 182 4ZZ 0.00202 -0.00374 -0.00550 0.00011 -0.02729 183 4XY 0.00381 -0.00904 -0.00573 -0.01946 -0.01804 184 4XZ 0.00164 -0.00412 0.00109 -0.01189 0.00391 185 4YZ -0.00453 0.01092 -0.01715 0.02050 -0.01236 186 22 H 1S 0.00809 -0.01794 -0.01587 -0.01373 -0.07709 187 2S 0.00319 -0.00560 -0.06132 -0.02820 -0.17506 188 23 H 1S 0.01127 -0.02724 0.05514 -0.01493 0.03045 189 2S 0.00705 -0.01810 0.09523 -0.03603 0.07130 146 147 148 149 150 146 3S 0.79712 147 3PX -0.03702 0.24481 148 3PY -0.14105 0.03248 0.28027 149 3PZ 0.01351 0.12829 -0.04630 0.35362 150 4XX -0.00319 0.00898 -0.00100 0.00250 0.00103 151 4YY -0.01930 -0.00109 0.02470 -0.00483 -0.00021 152 4ZZ -0.01059 -0.00263 -0.00284 -0.00035 0.00001 153 4XY -0.00618 0.01496 0.00708 0.00366 0.00043 154 4XZ -0.00778 0.00151 -0.00111 0.00674 -0.00006 155 4YZ 0.00295 0.00507 -0.00039 0.01866 0.00004 156 20 O 1S -0.01391 0.00752 0.00500 -0.00919 0.00058 157 2S 0.02795 -0.01655 -0.01300 0.01883 -0.00107 158 2PX -0.03902 -0.01696 0.00206 -0.01538 0.00266 159 2PY 0.06196 -0.00091 0.10537 -0.00488 0.00320 160 2PZ 0.06494 -0.02312 0.01576 0.00117 0.00013 161 3S 0.09101 -0.03231 -0.03153 0.05422 -0.00201 162 3PX -0.03233 -0.01537 0.00325 -0.02076 0.00154 163 3PY 0.03152 -0.00325 0.08098 -0.01006 0.00176 164 3PZ 0.05419 -0.02077 0.01007 0.00445 0.00040 165 4XX -0.00201 0.00154 -0.00176 0.00039 0.00038 166 4YY -0.00573 0.00030 0.00036 0.00011 -0.00025 167 4ZZ 0.00089 -0.00063 -0.00033 -0.00351 0.00004 168 4XY 0.00235 0.00087 0.00263 0.00073 0.00009 169 4XZ 0.00032 -0.00052 0.00188 0.00052 -0.00004 170 4YZ -0.00207 0.00073 -0.00071 -0.00075 0.00001 171 21 C 1S 0.02490 0.00586 -0.03374 -0.00803 -0.00015 172 2S -0.05988 -0.01351 0.07446 0.01726 -0.00050 173 2PX 0.02309 -0.03495 0.08672 0.01626 -0.00970 174 2PY -0.03281 0.04886 -0.13373 -0.07055 0.00257 175 2PZ -0.02245 0.01369 -0.08363 -0.04431 0.00008 176 3S -0.13985 -0.00240 0.05697 0.01419 0.00062 177 3PX -0.01960 -0.00112 0.03411 0.02393 -0.00319 178 3PY 0.00691 0.02055 -0.00604 -0.04299 0.00092 179 3PZ 0.01764 0.03134 -0.03147 0.03099 0.00098 180 4XX -0.00814 0.01380 0.00183 0.00781 0.00096 181 4YY 0.02281 -0.00782 -0.00310 0.01079 -0.00066 182 4ZZ -0.00757 -0.00587 0.00017 -0.01984 -0.00032 183 4XY -0.00707 -0.00659 -0.01239 -0.01155 -0.00006 184 4XZ -0.00235 0.00079 -0.00730 0.00302 0.00039 185 4YZ 0.00984 -0.01084 0.01347 -0.01046 -0.00032 186 22 H 1S -0.04259 -0.01973 -0.00982 -0.06675 -0.00176 187 2S -0.02012 -0.05631 -0.01859 -0.13191 -0.00308 188 23 H 1S -0.04375 0.04493 -0.00627 0.03056 0.00670 189 2S -0.01625 0.06867 -0.01824 0.06227 0.00648 151 152 153 154 155 151 4YY 0.00273 152 4ZZ -0.00002 0.00069 153 4XY 0.00036 -0.00025 0.00143 154 4XZ 0.00001 -0.00001 0.00007 0.00049 155 4YZ -0.00001 0.00004 -0.00001 0.00032 0.00128 156 20 O 1S 0.00042 -0.00022 0.00073 -0.00010 -0.00051 157 2S -0.00122 0.00064 -0.00178 0.00043 0.00112 158 2PX -0.00055 -0.00028 -0.00050 -0.00094 -0.00020 159 2PY -0.00269 0.00092 0.00346 -0.00294 -0.00058 160 2PZ 0.00102 -0.00467 -0.00058 0.00095 0.00139 161 3S -0.00573 0.00089 -0.00235 0.00032 0.00207 162 3PX 0.00031 -0.00063 -0.00087 -0.00052 -0.00073 163 3PY -0.00036 0.00033 0.00263 -0.00188 -0.00071 164 3PZ 0.00011 -0.00351 -0.00073 0.00052 0.00075 165 4XX -0.00025 0.00004 -0.00009 -0.00004 -0.00001 166 4YY 0.00083 -0.00015 -0.00010 0.00014 0.00013 167 4ZZ -0.00015 0.00011 -0.00005 -0.00007 -0.00006 168 4XY 0.00010 0.00005 -0.00024 -0.00005 0.00014 169 4XZ 0.00014 -0.00007 0.00005 0.00002 0.00003 170 4YZ -0.00013 0.00006 0.00014 -0.00003 -0.00030 171 21 C 1S -0.00688 -0.00023 0.00292 0.00129 -0.00377 172 2S 0.01264 0.00030 -0.00543 -0.00184 0.00692 173 2PX 0.01103 0.00099 0.00364 0.00224 0.00528 174 2PY -0.00923 0.00004 0.00173 0.00117 -0.00608 175 2PZ -0.01007 0.00753 0.00317 -0.00235 0.00186 176 3S 0.00992 0.00229 -0.00413 -0.00060 0.00549 177 3PX 0.00416 0.00069 0.00185 0.00162 0.00278 178 3PY -0.00071 -0.00107 0.00177 -0.00022 -0.00275 179 3PZ -0.00408 0.00145 0.00216 -0.00050 0.00307 180 4XX 0.00001 -0.00045 0.00064 0.00012 0.00005 181 4YY -0.00033 -0.00031 -0.00050 0.00026 0.00055 182 4ZZ 0.00011 0.00061 0.00002 -0.00042 -0.00079 183 4XY -0.00068 0.00017 -0.00050 0.00005 -0.00075 184 4XZ -0.00085 0.00025 -0.00029 -0.00002 0.00017 185 4YZ 0.00094 -0.00026 -0.00036 -0.00042 -0.00030 186 22 H 1S 0.00038 0.00521 -0.00031 -0.00265 0.00141 187 2S -0.00111 0.00511 -0.00102 -0.00312 -0.00386 188 23 H 1S -0.00034 -0.00224 -0.00248 -0.00100 0.00021 189 2S -0.00303 -0.00272 0.00060 0.00019 0.00087 156 157 158 159 160 156 20 O 1S 2.07631 157 2S -0.17760 0.49822 158 2PX 0.01497 -0.03303 0.60904 159 2PY -0.03783 0.06786 -0.02330 0.65545 160 2PZ 0.00165 -0.00998 0.13079 0.05400 0.75666 161 3S -0.25386 0.60569 -0.06395 0.21998 0.01846 162 3PX 0.00861 -0.01865 0.37759 -0.03163 0.15081 163 3PY -0.02431 0.04369 -0.03801 0.42637 0.05292 164 3PZ 0.00152 -0.00874 0.13317 0.05590 0.51230 165 4XX -0.01586 -0.00154 0.01544 0.00286 0.00181 166 4YY -0.01232 -0.00875 -0.00316 -0.03875 -0.00490 167 4ZZ -0.01236 -0.00890 -0.00405 0.00406 -0.00032 168 4XY -0.00167 0.00366 -0.02452 0.00973 -0.00318 169 4XZ 0.00365 -0.00777 0.00129 0.00126 0.01026 170 4YZ 0.00132 -0.00260 -0.00390 0.00041 -0.02843 171 21 C 1S 0.00294 -0.00590 0.02338 0.05820 -0.02417 172 2S -0.00083 0.00089 -0.04661 -0.12757 0.04867 173 2PX -0.01605 0.03991 -0.05520 -0.14944 0.05235 174 2PY -0.02706 0.06416 -0.12398 -0.21676 0.13678 175 2PZ 0.01358 -0.03253 0.05113 0.13722 -0.05215 176 3S 0.02954 -0.07435 -0.02491 -0.09684 0.04024 177 3PX 0.00431 -0.00925 -0.00515 -0.05810 0.04459 178 3PY -0.00237 0.00176 -0.05005 -0.01691 0.07312 179 3PZ -0.00271 0.00577 0.05306 0.05230 0.04591 180 4XX 0.00255 -0.00540 0.02074 -0.00162 0.00857 181 4YY -0.00598 0.01429 -0.01419 0.00366 0.01631 182 4ZZ 0.00202 -0.00375 -0.00549 -0.00010 -0.02728 183 4XY -0.00381 0.00904 0.00572 -0.01946 0.01804 184 4XZ 0.00164 -0.00412 0.00109 0.01189 0.00391 185 4YZ 0.00453 -0.01091 0.01715 0.02050 0.01237 186 22 H 1S 0.00809 -0.01794 -0.01587 0.01374 -0.07709 187 2S 0.00319 -0.00559 -0.06131 0.02824 -0.17503 188 23 H 1S 0.01127 -0.02724 0.05515 0.01493 0.03046 189 2S 0.00705 -0.01810 0.09524 0.03602 0.07132 161 162 163 164 165 161 3S 0.79712 162 3PX -0.03699 0.24483 163 3PY 0.14104 -0.03250 0.28025 164 3PZ 0.01355 0.12829 0.04628 0.35362 165 4XX -0.00319 0.00898 0.00100 0.00250 0.00103 166 4YY -0.01930 -0.00109 -0.02470 -0.00483 -0.00021 167 4ZZ -0.01059 -0.00263 0.00285 -0.00036 0.00001 168 4XY 0.00618 -0.01496 0.00708 -0.00366 -0.00043 169 4XZ -0.00778 0.00151 0.00111 0.00674 -0.00006 170 4YZ -0.00295 -0.00507 -0.00039 -0.01866 -0.00004 171 21 C 1S 0.02490 0.00586 0.03374 -0.00803 -0.00015 172 2S -0.05988 -0.01351 -0.07447 0.01725 -0.00050 173 2PX 0.02309 -0.03495 -0.08672 0.01625 -0.00970 174 2PY 0.03282 -0.04887 -0.13375 0.07053 -0.00257 175 2PZ -0.02245 0.01368 0.08361 -0.04428 0.00008 176 3S -0.13984 -0.00240 -0.05698 0.01417 0.00062 177 3PX -0.01960 -0.00112 -0.03411 0.02394 -0.00319 178 3PY -0.00691 -0.02055 -0.00605 0.04298 -0.00092 179 3PZ 0.01765 0.03134 0.03145 0.03099 0.00098 180 4XX -0.00814 0.01380 -0.00183 0.00781 0.00096 181 4YY 0.02281 -0.00782 0.00310 0.01079 -0.00066 182 4ZZ -0.00758 -0.00587 -0.00016 -0.01984 -0.00032 183 4XY 0.00708 0.00659 -0.01240 0.01155 0.00006 184 4XZ -0.00235 0.00079 0.00729 0.00303 0.00039 185 4YZ -0.00983 0.01084 0.01347 0.01047 0.00032 186 22 H 1S -0.04260 -0.01974 0.00983 -0.06675 -0.00176 187 2S -0.02014 -0.05631 0.01863 -0.13188 -0.00308 188 23 H 1S -0.04374 0.04493 0.00626 0.03056 0.00670 189 2S -0.01623 0.06868 0.01823 0.06228 0.00648 166 167 168 169 170 166 4YY 0.00273 167 4ZZ -0.00002 0.00069 168 4XY -0.00036 0.00025 0.00143 169 4XZ 0.00001 -0.00001 -0.00007 0.00049 170 4YZ 0.00001 -0.00004 -0.00001 -0.00032 0.00128 171 21 C 1S -0.00688 -0.00023 -0.00292 0.00129 0.00376 172 2S 0.01264 0.00029 0.00544 -0.00184 -0.00692 173 2PX 0.01103 0.00099 -0.00364 0.00224 -0.00527 174 2PY 0.00923 -0.00004 0.00173 -0.00117 -0.00607 175 2PZ -0.01007 0.00753 -0.00317 -0.00235 -0.00187 176 3S 0.00992 0.00228 0.00413 -0.00060 -0.00549 177 3PX 0.00416 0.00069 -0.00185 0.00162 -0.00278 178 3PY 0.00071 0.00107 0.00177 0.00022 -0.00275 179 3PZ -0.00408 0.00145 -0.00216 -0.00050 -0.00308 180 4XX 0.00001 -0.00045 -0.00064 0.00011 -0.00005 181 4YY -0.00033 -0.00031 0.00050 0.00026 -0.00055 182 4ZZ 0.00011 0.00061 -0.00002 -0.00042 0.00079 183 4XY 0.00068 -0.00017 -0.00050 -0.00005 -0.00075 184 4XZ -0.00085 0.00025 0.00029 -0.00002 -0.00017 185 4YZ -0.00094 0.00026 -0.00036 0.00042 -0.00030 186 22 H 1S 0.00038 0.00521 0.00031 -0.00265 -0.00141 187 2S -0.00111 0.00511 0.00102 -0.00312 0.00386 188 23 H 1S -0.00034 -0.00224 0.00248 -0.00100 -0.00021 189 2S -0.00303 -0.00272 -0.00060 0.00019 -0.00088 171 172 173 174 175 171 21 C 1S 2.05011 172 2S -0.06560 0.34382 173 2PX 0.01502 -0.02871 0.41776 174 2PY 0.00000 0.00000 -0.00001 0.29227 175 2PZ -0.01411 0.02305 0.04324 -0.00001 0.42095 176 3S -0.15356 0.26357 -0.03890 0.00000 0.05071 177 3PX 0.00654 -0.01717 0.15644 0.00000 0.01202 178 3PY 0.00000 0.00000 0.00000 0.07695 -0.00001 179 3PZ -0.01288 0.02466 0.00211 -0.00001 0.13484 180 4XX -0.01769 0.00037 -0.02130 0.00000 -0.01181 181 4YY -0.01290 -0.01081 0.01654 0.00000 -0.01517 182 4ZZ -0.01762 -0.00017 0.00713 -0.00001 0.02441 183 4XY 0.00000 0.00000 0.00000 0.02126 0.00000 184 4XZ -0.00146 0.00316 -0.01534 0.00000 0.00900 185 4YZ 0.00000 0.00000 0.00000 -0.01870 -0.00001 186 22 H 1S -0.06051 0.12402 0.05615 -0.00002 0.26903 187 2S -0.01041 0.03225 0.06330 -0.00002 0.23039 188 23 H 1S -0.06048 0.12704 -0.26421 0.00001 -0.08664 189 2S -0.01487 0.04167 -0.21207 0.00001 -0.08350 176 177 178 179 180 176 3S 0.23603 177 3PX -0.01097 0.06441 178 3PY 0.00000 0.00000 0.03168 179 3PZ 0.02566 0.00181 0.00000 0.06025 180 4XX 0.00220 -0.00634 0.00000 -0.00012 0.00297 181 4YY -0.01234 0.00591 0.00000 -0.00387 -0.00106 182 4ZZ 0.00262 0.00087 0.00000 0.00289 -0.00154 183 4XY 0.00000 0.00000 0.00454 0.00000 0.00000 184 4XZ 0.00497 -0.00514 0.00000 0.00393 0.00046 185 4YZ 0.00000 0.00000 -0.00226 0.00000 0.00000 186 22 H 1S 0.11400 0.01167 -0.00001 0.07749 -0.01129 187 2S 0.03356 0.00827 0.00000 0.04133 -0.01555 188 23 H 1S 0.10630 -0.09572 0.00000 -0.00550 0.01869 189 2S 0.03640 -0.07091 0.00000 0.00131 0.01880 181 182 183 184 185 181 4YY 0.00349 182 4ZZ -0.00148 0.00343 183 4XY 0.00000 0.00000 0.00247 184 4XZ -0.00065 -0.00011 0.00000 0.00111 185 4YZ 0.00000 0.00000 -0.00087 0.00000 0.00271 186 22 H 1S -0.01313 0.02064 0.00000 0.00398 0.00000 187 2S -0.01052 0.02505 0.00000 0.00103 0.00000 188 23 H 1S -0.01176 -0.01077 0.00000 0.00881 0.00000 189 2S -0.00694 -0.01362 0.00000 0.00698 0.00000 186 187 188 189 186 22 H 1S 0.22422 187 2S 0.18942 0.21064 188 23 H 1S -0.04391 -0.08697 0.22316 189 2S -0.07550 -0.11039 0.17148 0.15565 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05400 2 2S -0.01373 0.32459 3 2PX 0.00000 0.00000 0.39153 4 2PY 0.00000 0.00000 0.00000 0.42446 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.35112 6 3S -0.03180 0.21689 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08944 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07599 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12337 10 4XX -0.00136 -0.00223 0.00000 0.00000 0.00000 11 4YY -0.00142 -0.00053 0.00000 0.00000 0.00000 12 4ZZ -0.00098 -0.00921 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 -0.00019 -0.00083 -0.00022 -0.00022 17 2S -0.00016 0.00457 0.01582 0.00463 0.00426 18 2PX -0.00094 0.01886 0.03010 0.01388 0.01408 19 2PY -0.00023 0.00427 0.01087 -0.00058 0.00293 20 2PZ -0.00024 0.00495 0.01387 0.00352 -0.00016 21 3S -0.00026 0.00515 0.02129 0.00287 0.00548 22 3PX -0.00110 0.01278 0.00643 0.00897 0.00764 23 3PY -0.00050 0.00489 0.00631 -0.00084 0.00163 24 3PZ -0.00026 0.00330 0.00628 0.00220 -0.00114 25 4XX -0.00005 0.00117 -0.00052 0.00086 0.00096 26 4YY 0.00000 -0.00021 -0.00020 -0.00009 -0.00005 27 4ZZ 0.00000 -0.00020 -0.00016 0.00001 -0.00009 28 4XY -0.00004 0.00079 0.00097 0.00001 0.00056 29 4XZ -0.00005 0.00082 0.00104 0.00051 0.00001 30 4YZ -0.00001 0.00022 0.00058 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00008 -0.00006 -0.00025 -0.00002 33 2PX 0.00000 -0.00015 -0.00002 -0.00033 -0.00007 34 2PY 0.00000 -0.00022 -0.00007 -0.00046 -0.00001 35 2PZ 0.00000 -0.00004 -0.00008 -0.00008 -0.00001 36 3S 0.00002 -0.00074 -0.00156 -0.00126 -0.00005 37 3PX 0.00009 -0.00146 -0.00024 -0.00302 -0.00042 38 3PY 0.00004 -0.00114 -0.00063 0.00019 0.00031 39 3PZ 0.00003 -0.00043 -0.00070 -0.00069 -0.00045 40 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00002 41 4YY 0.00000 0.00002 0.00001 0.00008 0.00000 42 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00007 0.00001 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 46 4 C 1S 0.00000 -0.00079 0.00000 -0.00369 0.00000 47 2S -0.00079 0.01402 0.00000 0.04859 0.00000 48 2PX 0.00000 0.00000 0.01008 0.00000 0.00000 49 2PY -0.00369 0.04859 0.00000 0.10394 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.03053 51 3S 0.00000 0.01057 0.00000 0.03338 0.00000 52 3PX 0.00000 0.00000 0.01626 0.00000 0.00000 53 3PY -0.00144 0.02313 0.00000 0.01462 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.04464 55 4XX 0.00000 -0.00070 0.00000 -0.00158 0.00000 56 4YY -0.00031 0.00347 0.00000 0.00197 0.00000 57 4ZZ 0.00000 -0.00052 0.00000 -0.00115 0.00000 58 4XY 0.00000 0.00000 0.00267 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 0.00266 61 5 H 1S -0.00216 0.03304 0.05259 0.03433 0.01269 62 2S -0.00151 0.01462 0.03389 0.02043 0.00807 63 6 H 1S 0.00000 -0.00018 -0.00009 -0.00059 -0.00002 64 2S 0.00021 -0.00275 -0.00186 -0.00774 -0.00043 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00006 -0.00029 0.00000 0.00000 67 2PX 0.00000 -0.00020 -0.00040 0.00000 0.00002 68 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 69 2PZ 0.00000 0.00000 -0.00003 0.00000 -0.00003 70 3S 0.00007 -0.00130 -0.00508 -0.00001 -0.00016 71 3PX 0.00016 -0.00128 0.00015 0.00001 0.00026 72 3PY 0.00000 0.00005 0.00017 -0.00013 0.00001 73 3PZ 0.00000 -0.00010 -0.00047 0.00001 -0.00013 74 4XX 0.00000 0.00003 0.00020 0.00000 0.00000 75 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 76 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 81 2S 0.00000 -0.00010 -0.00028 0.00006 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 84 2PX 0.00000 -0.00001 -0.00007 -0.00002 -0.00001 85 2PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00001 -0.00026 -0.00099 -0.00021 -0.00010 88 3PX 0.00001 -0.00031 -0.00036 -0.00026 0.00002 89 3PY 0.00001 -0.00028 0.00003 0.00002 0.00010 90 3PZ 0.00000 -0.00002 -0.00002 -0.00005 0.00019 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00001 0.00009 -0.00004 0.00007 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00012 0.00003 0.00042 0.00001 101 12 H 1S 0.00000 -0.00010 -0.00012 -0.00033 -0.00003 102 2S 0.00011 -0.00168 -0.00158 -0.00484 -0.00046 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 105 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 106 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 107 2PZ 0.00000 -0.00001 0.00002 -0.00001 -0.00008 108 3S 0.00001 -0.00031 0.00014 -0.00015 -0.00149 109 3PX 0.00000 0.00000 -0.00002 0.00011 -0.00021 110 3PY 0.00001 -0.00023 -0.00049 0.00005 0.00037 111 3PZ 0.00002 -0.00028 0.00027 -0.00043 -0.00113 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 -0.00003 0.00000 0.00005 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 0.00000 -0.00004 0.00015 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00005 -0.00005 0.00000 -0.00018 124 2PX 0.00000 -0.00008 -0.00005 0.00000 -0.00010 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00016 -0.00028 0.00000 -0.00014 127 3S 0.00006 -0.00087 -0.00034 0.00000 -0.00348 128 3PX 0.00007 -0.00080 -0.00010 -0.00006 0.00031 129 3PY 0.00000 0.00004 0.00001 -0.00001 0.00015 130 3PZ 0.00014 -0.00197 -0.00267 0.00002 -0.00100 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 133 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00002 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00002 0.00003 0.00000 0.00008 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00013 0.00018 0.00002 0.00029 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 140 2S 0.00001 -0.00028 -0.00013 0.00001 -0.00028 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00002 0.00000 0.00000 162 3PX 0.00000 0.00001 0.00006 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.27812 7 3PX 0.00000 0.07843 8 3PY 0.00000 0.00000 0.05707 9 3PZ 0.00000 0.00000 0.00000 0.14481 10 4XX -0.00060 0.00000 0.00000 0.00000 0.00097 11 4YY -0.00103 0.00000 0.00000 0.00000 -0.00012 12 4ZZ -0.00562 0.00000 0.00000 0.00000 0.00009 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 0.00111 0.00022 -0.00023 0.00004 -0.00004 17 2S -0.00037 0.00779 0.00071 0.00219 0.00107 18 2PX 0.02066 0.00654 0.01109 0.00637 -0.00043 19 2PY 0.00890 0.00541 0.00095 0.00150 0.00093 20 2PZ 0.00206 0.00431 0.00316 -0.00036 0.00086 21 3S -0.02699 0.00423 -0.00132 0.00145 0.00169 22 3PX 0.01197 -0.00130 0.00804 0.00464 -0.00016 23 3PY 0.00413 0.00219 0.00159 0.00068 0.00059 24 3PZ -0.00210 0.00124 0.00211 -0.00109 0.00067 25 4XX 0.00202 -0.00059 0.00060 0.00121 0.00004 26 4YY -0.00138 -0.00050 -0.00016 -0.00014 -0.00008 27 4ZZ 0.00023 0.00056 -0.00021 -0.00062 0.00000 28 4XY 0.00038 0.00008 -0.00004 0.00012 -0.00005 29 4XZ 0.00045 0.00015 0.00017 0.00022 -0.00001 30 4YZ 0.00008 0.00011 -0.00002 0.00004 0.00002 31 3 C 1S -0.00002 -0.00005 0.00002 -0.00002 0.00000 32 2S -0.00155 -0.00045 -0.00214 -0.00014 0.00000 33 2PX 0.00034 0.00030 0.00031 -0.00023 0.00000 34 2PY -0.00546 -0.00072 -0.00451 -0.00017 0.00000 35 2PZ 0.00025 -0.00012 0.00063 -0.00095 0.00000 36 3S -0.00352 -0.00299 -0.00093 0.00057 0.00000 37 3PX 0.00057 -0.00009 -0.00099 -0.00037 0.00006 38 3PY -0.00962 -0.00186 -0.00151 0.00063 0.00003 39 3PZ 0.00007 -0.00078 0.00077 -0.00309 0.00001 40 4XX -0.00008 -0.00013 -0.00009 0.00023 0.00000 41 4YY 0.00041 0.00005 0.00050 0.00001 0.00000 42 4ZZ -0.00008 0.00015 -0.00018 -0.00011 0.00000 43 4XY 0.00007 0.00001 0.00011 0.00002 0.00000 44 4XZ 0.00000 0.00001 0.00001 0.00006 0.00000 45 4YZ 0.00003 0.00002 0.00004 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 -0.00144 0.00000 0.00000 47 2S 0.01057 0.00000 0.02313 0.00000 -0.00070 48 2PX 0.00000 0.01623 0.00000 0.00000 0.00000 49 2PY 0.03338 0.00000 0.01462 0.00000 -0.00158 50 2PZ 0.00000 0.00000 0.00000 0.04467 0.00000 51 3S -0.01069 0.00000 0.00926 0.00000 -0.00186 52 3PX 0.00000 0.02572 0.00000 0.00000 0.00000 53 3PY 0.00927 0.00000 0.00072 0.00000 -0.00156 54 3PZ 0.00000 0.00000 0.00000 0.07427 0.00000 55 4XX -0.00186 0.00000 -0.00156 0.00000 0.00003 56 4YY 0.00358 0.00000 0.00066 0.00000 -0.00002 57 4ZZ -0.00101 0.00000 -0.00096 0.00000 0.00001 58 4XY 0.00000 0.00087 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 0.00146 0.00000 61 5 H 1S 0.04422 0.02289 0.01327 0.00548 0.00122 62 2S 0.03141 0.02275 0.00881 0.00522 0.00167 63 6 H 1S -0.00319 -0.00020 -0.00383 -0.00005 0.00000 64 2S -0.01115 -0.00175 -0.01374 -0.00034 0.00022 65 7 C 1S 0.00008 0.00031 0.00001 0.00001 0.00000 66 2S -0.00161 -0.00500 -0.00008 -0.00010 0.00003 67 2PX -0.00116 -0.00265 -0.00023 -0.00006 0.00015 68 2PY 0.00003 0.00008 -0.00018 0.00000 0.00000 69 2PZ -0.00012 -0.00027 -0.00001 -0.00020 0.00001 70 3S -0.00207 -0.01545 -0.00034 -0.00083 0.00025 71 3PX -0.00010 0.00047 -0.00009 0.00028 0.00048 72 3PY 0.00018 0.00028 -0.00003 0.00003 -0.00001 73 3PZ -0.00010 -0.00064 -0.00001 0.00075 0.00004 74 4XX -0.00003 0.00052 0.00002 0.00004 0.00000 75 4YY -0.00001 -0.00010 0.00000 -0.00001 0.00000 76 4ZZ 0.00007 -0.00005 0.00000 -0.00001 0.00000 77 4XY 0.00001 0.00001 -0.00005 0.00000 0.00000 78 4XZ -0.00002 -0.00004 0.00000 0.00002 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00008 -0.00021 0.00000 -0.00029 0.00000 81 2S 0.00164 0.00119 0.00017 -0.00029 -0.00005 82 9 C 1S 0.00001 0.00003 0.00001 0.00001 0.00000 83 2S -0.00012 -0.00071 -0.00020 -0.00012 0.00000 84 2PX -0.00110 -0.00185 -0.00073 -0.00016 0.00000 85 2PY -0.00009 0.00002 0.00002 0.00005 0.00000 86 2PZ -0.00004 -0.00008 -0.00001 0.00021 0.00000 87 3S -0.00210 -0.00370 -0.00225 -0.00056 0.00000 88 3PX -0.00083 -0.00051 -0.00101 -0.00002 0.00003 89 3PY -0.00056 0.00159 -0.00009 0.00028 -0.00005 90 3PZ -0.00019 -0.00019 -0.00015 0.00089 0.00000 91 4XX 0.00000 0.00015 0.00001 0.00001 0.00000 92 4YY 0.00001 -0.00009 0.00002 0.00000 0.00000 93 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 94 4XY -0.00001 0.00001 0.00001 0.00001 0.00000 95 4XZ -0.00001 -0.00001 -0.00001 0.00002 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00002 0.00002 -0.00001 -0.00001 0.00000 98 2S 0.00010 0.00061 -0.00025 0.00057 0.00001 99 11 H 1S 0.00016 0.00001 0.00033 0.00000 0.00000 100 2S 0.00202 0.00012 0.00322 0.00004 0.00000 101 12 H 1S -0.00408 -0.00160 0.00024 -0.00046 -0.00001 102 2S -0.01356 -0.00382 -0.00085 -0.00117 -0.00036 103 13 C 1S 0.00001 -0.00001 0.00001 0.00005 0.00000 104 2S -0.00034 0.00016 -0.00029 -0.00126 0.00000 105 2PX -0.00003 0.00009 -0.00024 -0.00054 0.00000 106 2PY -0.00023 -0.00031 0.00006 0.00012 0.00000 107 2PZ -0.00115 0.00004 -0.00101 -0.00202 0.00000 108 3S -0.00285 0.00112 -0.00162 -0.00732 -0.00001 109 3PX -0.00012 0.00001 -0.00024 -0.00071 0.00000 110 3PY -0.00151 -0.00143 0.00001 0.00154 -0.00003 111 3PZ -0.00385 0.00012 -0.00255 -0.00407 0.00000 112 4XX 0.00003 0.00000 0.00002 0.00011 0.00000 113 4YY 0.00002 0.00001 0.00003 -0.00006 0.00000 114 4ZZ -0.00005 0.00000 -0.00007 -0.00002 0.00000 115 4XY 0.00000 -0.00001 0.00001 0.00001 0.00000 116 4XZ 0.00000 -0.00001 0.00001 0.00005 0.00000 117 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 118 14 H 1S 0.00001 -0.00001 0.00001 0.00003 0.00000 119 2S 0.00013 -0.00032 0.00028 0.00077 0.00000 120 15 H 1S 0.00006 0.00002 -0.00001 0.00001 0.00000 121 2S 0.00062 0.00005 -0.00011 0.00130 0.00000 122 16 C 1S 0.00005 0.00004 0.00000 0.00019 0.00000 123 2S -0.00028 -0.00006 -0.00006 -0.00279 0.00000 124 2PX -0.00090 -0.00026 -0.00008 -0.00105 0.00000 125 2PY -0.00001 -0.00003 0.00003 0.00002 0.00000 126 2PZ -0.00012 -0.00035 -0.00023 -0.00149 0.00000 127 3S 0.00174 0.00155 -0.00019 -0.01189 -0.00002 128 3PX -0.00211 -0.00006 -0.00016 0.00003 -0.00003 129 3PY 0.00013 -0.00004 0.00031 0.00034 0.00000 130 3PZ 0.00223 -0.00035 -0.00028 -0.00123 -0.00007 131 4XX 0.00007 0.00001 0.00001 0.00020 0.00000 132 4YY -0.00007 -0.00002 0.00000 -0.00017 0.00000 133 4ZZ 0.00003 0.00005 -0.00001 0.00009 0.00000 134 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 135 4XZ 0.00013 0.00005 0.00001 0.00025 0.00000 136 4YZ 0.00000 0.00000 -0.00006 0.00000 0.00000 137 17 H 1S 0.00005 0.00008 0.00003 0.00007 0.00000 138 2S 0.00101 0.00090 0.00036 0.00213 0.00000 139 18 H 1S -0.00029 -0.00007 -0.00003 -0.00076 0.00000 140 2S -0.00192 -0.00056 -0.00005 -0.00032 0.00002 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00003 0.00009 0.00002 -0.00002 0.00000 147 3PX 0.00012 0.00029 0.00008 -0.00004 0.00000 148 3PY 0.00007 0.00016 0.00002 0.00001 0.00000 149 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 0.00000 0.00000 0.00000 158 2PX 0.00003 0.00009 0.00002 0.00000 0.00000 159 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 160 2PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 161 3S 0.00009 0.00056 0.00006 -0.00004 0.00000 162 3PX 0.00054 0.00138 0.00019 0.00000 0.00000 163 3PY -0.00007 -0.00012 -0.00001 -0.00001 0.00000 164 3PZ -0.00009 -0.00012 -0.00001 0.00011 0.00000 165 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 166 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00001 -0.00003 0.00001 0.00000 0.00000 177 3PX -0.00001 -0.00001 0.00001 0.00000 0.00000 178 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 179 3PZ -0.00002 -0.00005 0.00000 -0.00001 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00005 -0.00007 0.00001 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00082 12 4ZZ 0.00000 0.00083 13 4XY 0.00000 0.00000 0.00151 14 4XZ 0.00000 0.00000 0.00000 0.00051 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00086 16 2 C 1S 0.00000 0.00000 -0.00005 -0.00003 -0.00001 17 2S -0.00025 -0.00002 0.00074 0.00056 0.00020 18 2PX -0.00041 -0.00005 0.00096 0.00071 0.00056 19 2PY -0.00011 0.00000 0.00001 0.00046 0.00000 20 2PZ -0.00012 -0.00008 0.00057 0.00001 0.00000 21 3S -0.00059 -0.00022 0.00054 0.00020 0.00010 22 3PX -0.00055 0.00026 0.00011 0.00006 0.00013 23 3PY -0.00044 -0.00015 0.00004 0.00007 0.00003 24 3PZ -0.00017 -0.00033 0.00015 0.00014 0.00005 25 4XX -0.00004 -0.00004 -0.00002 0.00002 -0.00007 26 4YY 0.00002 0.00000 0.00000 -0.00004 0.00000 27 4ZZ -0.00001 0.00001 -0.00006 0.00000 0.00000 28 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 29 4XZ -0.00001 0.00000 -0.00001 0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 0.00000 0.00002 0.00000 0.00001 33 2PX 0.00003 0.00000 0.00005 0.00000 0.00002 34 2PY 0.00003 0.00000 0.00006 0.00000 0.00002 35 2PZ 0.00001 0.00000 0.00002 0.00000 0.00000 36 3S 0.00006 0.00000 0.00017 0.00000 0.00004 37 3PX 0.00006 0.00000 0.00006 0.00000 0.00007 38 3PY 0.00008 0.00000 0.00016 0.00001 0.00004 39 3PZ 0.00002 0.00001 0.00006 -0.00001 -0.00001 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00031 0.00000 0.00000 0.00000 0.00000 47 2S 0.00347 -0.00052 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00267 0.00000 0.00000 49 2PY 0.00197 -0.00115 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00266 51 3S 0.00358 -0.00101 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00087 0.00000 0.00000 53 3PY 0.00066 -0.00096 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00146 55 4XX -0.00002 0.00001 0.00000 0.00000 0.00000 56 4YY -0.00002 -0.00006 0.00000 0.00000 0.00000 57 4ZZ -0.00006 0.00003 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00030 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 0.00005 61 5 H 1S -0.00035 -0.00060 0.00338 0.00089 0.00082 62 2S -0.00050 -0.00022 0.00073 0.00013 0.00018 63 6 H 1S 0.00001 0.00000 0.00006 0.00000 0.00001 64 2S -0.00019 0.00013 0.00030 0.00000 0.00007 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX -0.00001 -0.00001 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.00005 0.00002 0.00000 0.00001 0.00000 71 3PX -0.00011 -0.00009 0.00000 0.00002 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 73 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00004 -0.00001 -0.00002 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00002 0.00000 -0.00005 0.00000 0.00000 88 3PX -0.00001 0.00000 0.00002 0.00000 0.00000 89 3PY 0.00003 0.00000 0.00001 0.00000 0.00000 90 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 101 12 H 1S 0.00005 0.00000 0.00004 -0.00001 0.00001 102 2S 0.00065 -0.00006 0.00013 -0.00005 0.00003 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00002 0.00002 0.00000 -0.00001 -0.00003 109 3PX 0.00000 0.00001 0.00000 0.00000 0.00001 110 3PY 0.00003 -0.00001 0.00000 -0.00002 0.00002 111 3PZ -0.00001 0.00003 -0.00002 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00001 0.00000 124 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00006 0.00000 0.00007 0.00000 127 3S -0.00007 0.00019 0.00000 0.00006 0.00001 128 3PX -0.00003 0.00014 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 -0.00003 0.00000 0.00002 130 3PZ -0.00008 0.00043 -0.00001 0.00021 0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00001 -0.00001 0.00000 -0.00001 -0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05294 17 2S -0.01119 0.30957 18 2PX 0.00000 0.00000 0.39098 19 2PY 0.00000 0.00000 0.00000 0.40662 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.38428 21 3S -0.04062 0.24263 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09045 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09118 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09606 25 4XX -0.00108 -0.00512 0.00000 0.00000 0.00000 26 4YY -0.00138 0.00068 0.00000 0.00000 0.00000 27 4ZZ -0.00109 -0.00478 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00004 0.00000 -0.00012 0.00000 33 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 34 2PY 0.00000 -0.00012 0.00000 -0.00025 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 36 3S 0.00011 -0.00070 0.00000 -0.00059 0.00000 37 3PX 0.00000 0.00000 -0.00074 0.00000 0.00000 38 3PY 0.00017 -0.00018 0.00000 0.00282 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00068 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00008 -0.00015 -0.00022 -0.00004 48 2PX 0.00000 -0.00006 -0.00002 -0.00007 -0.00008 49 2PY 0.00000 -0.00025 -0.00033 -0.00046 -0.00008 50 2PZ 0.00000 -0.00002 -0.00006 -0.00001 -0.00001 51 3S -0.00002 -0.00155 0.00034 -0.00546 0.00025 52 3PX -0.00005 -0.00045 0.00030 -0.00072 -0.00012 53 3PY 0.00002 -0.00214 0.00032 -0.00451 0.00063 54 3PZ -0.00002 -0.00014 -0.00023 -0.00016 -0.00095 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00001 0.00003 0.00003 0.00001 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00002 0.00005 0.00006 0.00002 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00001 0.00002 0.00002 0.00000 61 5 H 1S 0.00000 -0.00011 -0.00043 0.00000 -0.00011 62 2S 0.00016 -0.00202 -0.00743 0.00000 -0.00202 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00009 0.00025 0.00016 0.00008 65 7 C 1S 0.00000 -0.00014 -0.00072 -0.00013 -0.00027 66 2S -0.00015 0.00364 0.01597 0.00259 0.00657 67 2PX -0.00061 0.01260 0.02293 0.00707 0.01678 68 2PY -0.00012 0.00267 0.00827 -0.00071 0.00325 69 2PZ -0.00033 0.00692 0.01980 0.00306 0.00207 70 3S 0.00086 0.00416 0.02031 0.00519 0.00316 71 3PX 0.00004 0.00366 0.00383 0.00346 0.01023 72 3PY -0.00021 0.00117 0.00507 0.00105 0.00285 73 3PZ -0.00007 0.00622 0.01151 0.00182 -0.00098 74 4XX -0.00004 0.00091 -0.00054 0.00047 0.00128 75 4YY 0.00000 -0.00021 -0.00036 -0.00001 -0.00016 76 4ZZ 0.00000 -0.00010 -0.00005 0.00006 -0.00033 77 4XY -0.00002 0.00040 0.00053 0.00012 0.00040 78 4XZ -0.00005 0.00104 0.00157 0.00046 0.00004 79 4YZ -0.00001 0.00017 0.00030 0.00006 0.00002 80 8 H 1S 0.00000 -0.00012 -0.00019 0.00000 -0.00035 81 2S 0.00018 -0.00233 -0.00273 0.00000 -0.00610 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00003 -0.00006 -0.00009 -0.00002 84 2PX 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 85 2PY 0.00000 -0.00013 -0.00017 -0.00030 -0.00009 86 2PZ 0.00000 -0.00002 -0.00003 -0.00002 0.00000 87 3S -0.00002 -0.00117 -0.00075 -0.00344 0.00053 88 3PX 0.00000 -0.00026 -0.00001 -0.00019 -0.00021 89 3PY 0.00006 -0.00206 -0.00137 -0.00385 -0.00028 90 3PZ -0.00002 -0.00027 -0.00017 -0.00017 -0.00022 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00001 0.00001 0.00002 0.00001 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00006 0.00009 0.00011 0.00012 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00003 0.00000 0.00007 0.00000 101 12 H 1S -0.00169 0.02751 0.00005 0.09602 0.00001 102 2S -0.00130 0.01196 0.00006 0.06344 0.00003 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00003 0.00000 -0.00009 -0.00005 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 -0.00012 0.00000 -0.00029 -0.00023 107 2PZ 0.00000 -0.00006 0.00000 -0.00007 -0.00007 108 3S -0.00002 -0.00066 -0.00002 -0.00322 -0.00055 109 3PX 0.00000 -0.00001 -0.00024 -0.00001 0.00000 110 3PY 0.00007 -0.00182 0.00000 -0.00406 -0.00225 111 3PZ 0.00000 -0.00083 -0.00001 -0.00059 -0.00048 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00001 0.00000 0.00003 0.00004 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00008 0.00006 0.00012 0.00013 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00010 0.00001 0.00015 0.00016 122 16 C 1S 0.00000 -0.00012 -0.00001 -0.00014 -0.00093 123 2S -0.00014 0.00345 0.00014 0.00272 0.01958 124 2PX 0.00000 0.00008 0.00058 0.00004 0.00038 125 2PY -0.00011 0.00257 0.00007 -0.00071 0.01049 126 2PZ -0.00095 0.02122 0.00046 0.01034 0.05898 127 3S 0.00065 0.00249 0.00028 0.00581 0.02753 128 3PX 0.00000 0.00004 0.00134 0.00002 0.00028 129 3PY -0.00023 0.00213 0.00011 -0.00008 0.00662 130 3PZ -0.00061 0.01592 0.00006 0.00580 0.02679 131 4XX 0.00000 -0.00023 0.00000 -0.00004 -0.00057 132 4YY 0.00000 -0.00017 0.00000 -0.00001 -0.00043 133 4ZZ -0.00007 0.00193 0.00005 0.00097 0.00132 134 4XY 0.00000 0.00000 0.00005 0.00000 0.00001 135 4XZ 0.00000 0.00002 0.00101 0.00001 0.00003 136 4YZ -0.00003 0.00063 0.00001 0.00014 0.00123 137 17 H 1S 0.00000 -0.00012 -0.00011 0.00000 -0.00036 138 2S 0.00016 -0.00276 -0.00283 -0.00004 -0.00477 139 18 H 1S 0.00000 -0.00013 -0.00006 0.00000 -0.00039 140 2S 0.00014 -0.00249 -0.00111 -0.00003 -0.00574 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 148 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00001 -0.00004 0.00000 0.00000 158 2PX 0.00000 -0.00004 -0.00022 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 161 3S 0.00001 -0.00053 -0.00214 0.00000 0.00006 162 3PX 0.00006 -0.00175 -0.00591 -0.00006 -0.00005 163 3PY 0.00000 -0.00002 -0.00004 -0.00007 -0.00001 164 3PZ 0.00001 -0.00012 -0.00041 -0.00001 0.00031 165 4XX 0.00000 0.00001 0.00010 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00003 0.00014 0.00002 0.00000 177 3PX 0.00000 0.00002 0.00006 0.00001 -0.00001 178 3PY 0.00000 0.00001 0.00009 0.00000 0.00000 179 3PZ 0.00000 0.00002 0.00006 0.00001 0.00003 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00003 0.00008 0.00001 -0.00003 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 21 22 23 24 25 21 3S 0.38033 22 3PX 0.00000 0.07247 23 3PY 0.00000 0.00000 0.08354 24 3PZ 0.00000 0.00000 0.00000 0.08282 25 4XX -0.00436 0.00000 0.00000 0.00000 0.00138 26 4YY 0.00242 0.00000 0.00000 0.00000 -0.00021 27 4ZZ -0.00464 0.00000 0.00000 0.00000 -0.00001 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 0.00011 0.00000 0.00017 0.00000 0.00000 32 2S -0.00070 0.00000 -0.00018 0.00000 0.00000 33 2PX 0.00000 -0.00074 0.00000 0.00000 0.00000 34 2PY -0.00059 0.00000 0.00282 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00068 0.00000 36 3S -0.00214 0.00000 0.00257 0.00000 -0.00003 37 3PX 0.00000 -0.00249 0.00000 0.00000 0.00000 38 3PY 0.00257 0.00000 0.01035 0.00000 -0.00008 39 3PZ 0.00000 0.00000 0.00000 -0.00150 0.00000 40 4XX -0.00003 0.00000 -0.00008 0.00000 0.00000 41 4YY 0.00000 0.00000 -0.00007 0.00000 0.00000 42 4ZZ -0.00001 0.00000 -0.00004 0.00000 0.00000 43 4XY 0.00000 -0.00005 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 -0.00005 0.00000 46 4 C 1S 0.00002 0.00009 0.00004 0.00003 0.00000 47 2S -0.00074 -0.00146 -0.00113 -0.00043 0.00000 48 2PX -0.00155 -0.00024 -0.00063 -0.00070 -0.00001 49 2PY -0.00126 -0.00303 0.00019 -0.00069 -0.00001 50 2PZ -0.00006 -0.00041 0.00030 -0.00045 0.00002 51 3S -0.00352 0.00057 -0.00962 0.00007 -0.00008 52 3PX -0.00299 -0.00009 -0.00185 -0.00078 -0.00013 53 3PY -0.00094 -0.00099 -0.00151 0.00077 -0.00009 54 3PZ 0.00055 -0.00036 0.00061 -0.00309 0.00023 55 4XX 0.00000 0.00006 0.00003 0.00001 0.00000 56 4YY 0.00006 0.00006 0.00008 0.00002 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 58 4XY 0.00017 0.00006 0.00016 0.00006 0.00000 59 4XZ 0.00000 0.00000 0.00001 -0.00001 0.00000 60 4YZ 0.00004 0.00007 0.00004 -0.00001 0.00000 61 5 H 1S -0.00290 -0.00318 0.00000 -0.00071 0.00004 62 2S -0.01012 -0.01228 0.00000 -0.00315 0.00023 63 6 H 1S 0.00007 0.00014 0.00004 0.00004 0.00000 64 2S 0.00121 0.00178 0.00093 0.00055 0.00001 65 7 C 1S 0.00033 -0.00039 -0.00011 -0.00049 -0.00003 66 2S 0.00343 0.00966 0.00265 0.00610 0.00080 67 2PX 0.01661 0.00566 0.00457 0.01012 -0.00018 68 2PY 0.00284 0.00538 -0.00112 0.00330 0.00042 69 2PZ 0.01328 0.01094 0.00293 -0.00282 0.00077 70 3S -0.01335 0.00884 0.00178 0.00075 0.00139 71 3PX -0.00539 -0.00129 0.00081 0.00558 0.00032 72 3PY 0.00188 0.00469 -0.00075 0.00312 0.00031 73 3PZ 0.00756 0.00737 0.00105 -0.00222 0.00057 74 4XX 0.00395 -0.00037 0.00098 0.00154 0.00003 75 4YY -0.00081 -0.00033 -0.00032 -0.00046 -0.00004 76 4ZZ -0.00204 -0.00004 -0.00052 -0.00075 -0.00001 77 4XY 0.00022 0.00004 0.00022 0.00014 -0.00003 78 4XZ 0.00087 0.00016 0.00020 -0.00006 -0.00008 79 4YZ 0.00012 0.00012 0.00006 0.00000 0.00000 80 8 H 1S -0.00446 -0.00185 -0.00011 -0.00266 0.00000 81 2S -0.01944 -0.00521 -0.00032 -0.01192 -0.00009 82 9 C 1S 0.00001 0.00003 0.00002 0.00002 0.00000 83 2S -0.00067 -0.00070 -0.00096 -0.00038 0.00000 84 2PX 0.00018 -0.00011 0.00089 -0.00021 0.00000 85 2PY -0.00190 -0.00159 -0.00097 -0.00145 -0.00001 86 2PZ -0.00035 -0.00065 0.00033 0.00001 0.00000 87 3S -0.00202 -0.00088 -0.00488 0.00070 0.00004 88 3PX -0.00099 0.00001 -0.00035 -0.00071 -0.00002 89 3PY -0.00603 -0.00188 -0.00341 -0.00188 -0.00022 90 3PZ -0.00071 -0.00097 0.00040 -0.00091 0.00005 91 4XX -0.00003 0.00002 0.00003 0.00002 0.00000 92 4YY 0.00001 -0.00006 0.00002 -0.00003 0.00000 93 4ZZ 0.00003 0.00005 -0.00003 0.00002 0.00000 94 4XY 0.00005 0.00003 0.00009 0.00004 0.00000 95 4XZ 0.00002 0.00000 0.00005 0.00000 0.00000 96 4YZ 0.00006 0.00007 0.00005 -0.00001 0.00000 97 10 H 1S 0.00006 0.00009 -0.00001 0.00007 0.00000 98 2S 0.00081 0.00074 0.00018 0.00083 0.00000 99 11 H 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 100 2S 0.00017 0.00000 -0.00025 0.00000 0.00000 101 12 H 1S 0.04029 0.00007 0.05175 0.00002 -0.00098 102 2S 0.02456 0.00007 0.04959 0.00002 -0.00243 103 13 C 1S 0.00002 0.00000 0.00007 0.00004 0.00000 104 2S -0.00025 0.00000 -0.00091 -0.00072 0.00000 105 2PX 0.00001 -0.00045 0.00001 -0.00002 0.00000 106 2PY -0.00111 -0.00002 -0.00116 -0.00264 0.00000 107 2PZ 0.00040 0.00000 0.00226 -0.00064 0.00000 108 3S -0.00116 -0.00002 -0.00679 -0.00182 -0.00007 109 3PX 0.00005 -0.00161 0.00002 -0.00004 0.00000 110 3PY -0.00295 -0.00004 -0.00387 -0.00540 -0.00006 111 3PZ 0.00122 0.00001 0.00293 -0.00065 -0.00005 112 4XX 0.00000 0.00000 -0.00007 0.00007 0.00000 113 4YY 0.00001 0.00000 0.00003 -0.00002 0.00000 114 4ZZ 0.00001 0.00000 0.00011 -0.00003 0.00000 115 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00005 0.00000 0.00004 0.00011 0.00000 118 14 H 1S 0.00000 -0.00003 -0.00008 0.00014 0.00000 119 2S 0.00018 0.00001 -0.00017 0.00108 0.00001 120 15 H 1S 0.00002 -0.00003 -0.00007 0.00013 0.00000 121 2S 0.00041 -0.00010 0.00002 0.00094 0.00000 122 16 C 1S -0.00008 -0.00001 -0.00037 -0.00111 0.00000 123 2S 0.00245 0.00008 0.00298 0.01483 -0.00025 124 2PX -0.00011 0.00270 -0.00003 0.00037 0.00000 125 2PY 0.00203 0.00005 -0.00180 0.00752 -0.00003 126 2PZ 0.02075 0.00019 0.00318 0.02190 -0.00063 127 3S -0.01144 0.00017 0.00373 0.02138 -0.00093 128 3PX -0.00023 0.00361 -0.00002 0.00035 -0.00001 129 3PY 0.00297 0.00008 -0.00285 0.00547 -0.00020 130 3PZ -0.00104 0.00000 -0.00070 0.00909 -0.00108 131 4XX -0.00092 -0.00001 0.00000 -0.00104 0.00001 132 4YY -0.00033 0.00000 -0.00031 -0.00064 0.00000 133 4ZZ 0.00261 0.00002 0.00051 0.00091 -0.00001 134 4XY 0.00000 0.00007 0.00000 0.00000 0.00000 135 4XZ 0.00001 0.00049 0.00000 0.00001 0.00000 136 4YZ 0.00027 0.00000 0.00032 0.00022 -0.00001 137 17 H 1S -0.00109 -0.00001 0.00009 -0.00310 0.00001 138 2S -0.00896 -0.00277 -0.00002 -0.00698 0.00029 139 18 H 1S -0.00189 0.00005 0.00006 -0.00245 0.00000 140 2S -0.00705 -0.00094 0.00008 -0.00871 0.00015 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00002 0.00000 -0.00002 0.00000 0.00000 143 2PX -0.00002 0.00002 -0.00007 0.00000 0.00000 144 2PY -0.00001 0.00007 -0.00001 0.00000 0.00000 145 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 146 3S -0.00043 -0.00009 -0.00030 -0.00006 0.00000 147 3PX -0.00017 0.00021 -0.00054 0.00001 0.00000 148 3PY -0.00025 0.00058 -0.00009 0.00003 0.00000 149 3PZ -0.00002 0.00000 -0.00006 0.00008 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 153 4XY -0.00001 0.00000 -0.00001 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S -0.00001 -0.00004 -0.00001 0.00000 0.00000 157 2S 0.00038 0.00046 0.00010 -0.00005 0.00000 158 2PX -0.00336 -0.00313 -0.00024 -0.00022 0.00002 159 2PY -0.00008 0.00016 -0.00009 -0.00001 0.00000 160 2PZ -0.00049 -0.00009 -0.00004 0.00069 0.00000 161 3S 0.00013 0.00010 0.00034 -0.00020 0.00005 162 3PX -0.01849 -0.01124 -0.00092 -0.00074 0.00066 163 3PY -0.00037 0.00053 -0.00039 -0.00005 -0.00001 164 3PZ -0.00259 -0.00056 -0.00016 0.00402 0.00002 165 4XX -0.00007 0.00040 0.00000 0.00001 0.00001 166 4YY 0.00013 -0.00017 0.00000 0.00002 0.00000 167 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 168 4XY 0.00002 0.00003 -0.00006 0.00000 0.00000 169 4XZ -0.00001 0.00001 0.00000 0.00001 0.00000 170 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00003 0.00002 -0.00002 -0.00001 0.00000 173 2PX 0.00013 -0.00002 0.00000 -0.00005 0.00000 174 2PY 0.00000 -0.00004 -0.00002 0.00000 0.00000 175 2PZ -0.00001 0.00002 -0.00001 0.00002 0.00000 176 3S 0.00016 0.00044 -0.00008 -0.00005 0.00000 177 3PX -0.00022 -0.00009 -0.00039 -0.00012 -0.00001 178 3PY -0.00044 0.00025 0.00000 0.00002 -0.00001 179 3PZ 0.00023 0.00018 0.00008 0.00038 0.00000 180 4XX -0.00005 -0.00003 -0.00004 0.00001 0.00000 181 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 182 4ZZ 0.00002 0.00000 0.00002 0.00000 0.00000 183 4XY -0.00001 -0.00002 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00006 -0.00001 0.00005 -0.00002 0.00000 187 2S 0.00185 0.00021 0.00090 -0.00054 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00020 -0.00010 -0.00008 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00181 27 4ZZ -0.00024 0.00141 28 4XY 0.00000 0.00000 0.00070 29 4XZ 0.00000 0.00000 0.00000 0.00115 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 38 3PY -0.00007 -0.00004 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.00002 0.00000 0.00001 0.00000 0.00000 48 2PX 0.00001 0.00001 0.00000 0.00001 0.00000 49 2PY 0.00008 -0.00001 0.00007 0.00000 0.00002 50 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 51 3S 0.00041 -0.00008 0.00007 0.00000 0.00003 52 3PX 0.00005 0.00015 0.00001 0.00001 0.00002 53 3PY 0.00050 -0.00018 0.00011 0.00001 0.00004 54 3PZ 0.00001 -0.00011 0.00002 0.00006 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 62 2S -0.00022 0.00021 0.00000 -0.00005 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00001 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.00000 0.00000 -0.00002 -0.00005 -0.00001 66 2S -0.00020 0.00002 0.00044 0.00113 0.00019 67 2PX -0.00040 -0.00007 0.00049 0.00112 0.00039 68 2PY -0.00001 0.00015 0.00010 0.00050 0.00005 69 2PZ -0.00006 -0.00026 0.00052 0.00010 0.00006 70 3S -0.00103 0.00030 0.00026 0.00072 0.00007 71 3PX -0.00077 0.00021 0.00004 0.00011 0.00011 72 3PY -0.00017 0.00000 0.00011 0.00016 0.00004 73 3PZ -0.00023 -0.00040 0.00013 -0.00005 0.00000 74 4XX -0.00002 -0.00006 -0.00003 -0.00007 0.00002 75 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 76 4ZZ -0.00002 0.00002 -0.00003 0.00001 -0.00001 77 4XY 0.00000 -0.00001 0.00000 0.00003 0.00000 78 4XZ -0.00002 0.00001 0.00005 0.00005 0.00000 79 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 80 8 H 1S 0.00000 0.00005 0.00000 0.00003 0.00000 81 2S -0.00017 0.00060 -0.00001 0.00001 -0.00001 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00001 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00004 0.00000 0.00004 0.00000 0.00002 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00027 -0.00014 0.00004 0.00000 0.00003 88 3PX 0.00001 0.00002 0.00000 0.00000 0.00001 89 3PY 0.00045 -0.00007 0.00010 -0.00002 0.00005 90 3PZ 0.00000 -0.00002 0.00001 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00743 -0.00103 0.00001 0.00000 0.00000 102 2S 0.00679 -0.00272 0.00000 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 0.00000 0.00000 0.00000 0.00001 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00005 -0.00002 0.00000 0.00000 0.00006 107 2PZ 0.00001 0.00000 0.00000 0.00000 0.00001 108 3S 0.00026 -0.00003 0.00000 0.00000 0.00007 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00052 -0.00031 0.00000 0.00000 0.00018 111 3PZ 0.00001 0.00003 0.00000 0.00000 0.00002 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00001 0.00000 0.00000 -0.00001 -0.00001 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00002 0.00001 0.00000 0.00000 -0.00001 122 16 C 1S 0.00000 -0.00008 0.00000 0.00000 -0.00003 123 2S -0.00022 0.00201 0.00000 0.00002 0.00061 124 2PX 0.00000 0.00004 0.00004 0.00103 0.00001 125 2PY -0.00001 0.00105 0.00000 0.00001 0.00015 126 2PZ -0.00028 0.00086 0.00001 0.00004 0.00139 127 3S -0.00123 0.00357 0.00000 0.00002 0.00039 128 3PX 0.00000 0.00003 0.00004 0.00069 0.00000 129 3PY -0.00025 0.00079 0.00000 0.00000 0.00020 130 3PZ -0.00068 0.00095 0.00000 0.00001 0.00028 131 4XX -0.00001 0.00001 0.00000 0.00000 -0.00002 132 4YY 0.00002 -0.00007 0.00000 0.00000 0.00000 133 4ZZ -0.00006 0.00002 0.00000 0.00000 -0.00001 134 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 135 4XZ 0.00000 -0.00001 0.00002 -0.00013 0.00000 136 4YZ 0.00000 -0.00004 0.00000 0.00000 -0.00001 137 17 H 1S 0.00000 0.00003 0.00000 0.00006 0.00000 138 2S -0.00012 -0.00002 -0.00001 0.00027 -0.00002 139 18 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 140 2S -0.00015 0.00023 0.00000 0.00022 -0.00002 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00001 -0.00001 0.00000 -0.00001 0.00000 162 3PX -0.00004 -0.00005 -0.00002 -0.00003 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00001 -0.00001 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05294 32 2S -0.01119 0.30957 33 2PX 0.00000 0.00000 0.39096 34 2PY 0.00000 0.00000 0.00000 0.40662 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38430 36 3S -0.04062 0.24263 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09043 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09119 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09607 40 4XX -0.00108 -0.00512 0.00000 0.00000 0.00000 41 4YY -0.00138 0.00068 0.00000 0.00000 0.00000 42 4ZZ -0.00109 -0.00478 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 -0.00016 -0.00094 -0.00023 -0.00024 47 2S -0.00019 0.00457 0.01887 0.00427 0.00494 48 2PX -0.00083 0.01583 0.03012 0.01087 0.01386 49 2PY -0.00022 0.00463 0.01388 -0.00058 0.00352 50 2PZ -0.00022 0.00425 0.01408 0.00292 -0.00016 51 3S 0.00111 -0.00037 0.02068 0.00890 0.00205 52 3PX 0.00022 0.00780 0.00655 0.00541 0.00430 53 3PY -0.00023 0.00071 0.01108 0.00095 0.00315 54 3PZ 0.00004 0.00218 0.00637 0.00149 -0.00036 55 4XX -0.00004 0.00107 -0.00043 0.00094 0.00086 56 4YY 0.00000 -0.00025 -0.00041 -0.00011 -0.00012 57 4ZZ 0.00000 -0.00002 -0.00005 0.00000 -0.00008 58 4XY -0.00005 0.00074 0.00096 0.00001 0.00057 59 4XZ -0.00003 0.00056 0.00071 0.00046 0.00001 60 4YZ -0.00001 0.00020 0.00056 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00009 0.00025 0.00016 0.00008 63 6 H 1S 0.00000 -0.00011 -0.00043 0.00000 -0.00011 64 2S 0.00016 -0.00202 -0.00743 0.00000 -0.00202 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00003 -0.00006 -0.00009 -0.00002 67 2PX 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 68 2PY 0.00000 -0.00013 -0.00017 -0.00030 -0.00009 69 2PZ 0.00000 -0.00002 -0.00003 -0.00002 0.00000 70 3S -0.00002 -0.00117 -0.00075 -0.00344 0.00053 71 3PX 0.00000 -0.00026 -0.00001 -0.00019 -0.00021 72 3PY 0.00006 -0.00206 -0.00137 -0.00385 -0.00028 73 3PZ -0.00002 -0.00027 -0.00017 -0.00017 -0.00022 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00001 0.00001 0.00002 0.00001 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00006 0.00009 0.00011 0.00012 82 9 C 1S 0.00000 -0.00014 -0.00072 -0.00013 -0.00027 83 2S -0.00015 0.00364 0.01597 0.00260 0.00657 84 2PX -0.00061 0.01260 0.02291 0.00707 0.01678 85 2PY -0.00012 0.00267 0.00827 -0.00071 0.00325 86 2PZ -0.00033 0.00692 0.01980 0.00306 0.00208 87 3S 0.00086 0.00415 0.02031 0.00519 0.00316 88 3PX 0.00004 0.00366 0.00382 0.00346 0.01023 89 3PY -0.00021 0.00117 0.00507 0.00105 0.00285 90 3PZ -0.00007 0.00623 0.01151 0.00182 -0.00098 91 4XX -0.00004 0.00091 -0.00054 0.00047 0.00128 92 4YY 0.00000 -0.00021 -0.00036 -0.00001 -0.00016 93 4ZZ 0.00000 -0.00010 -0.00005 0.00006 -0.00033 94 4XY -0.00002 0.00040 0.00053 0.00012 0.00040 95 4XZ -0.00005 0.00104 0.00157 0.00046 0.00004 96 4YZ -0.00001 0.00017 0.00030 0.00006 0.00002 97 10 H 1S 0.00000 -0.00012 -0.00019 0.00000 -0.00035 98 2S 0.00018 -0.00233 -0.00273 0.00000 -0.00610 99 11 H 1S -0.00169 0.02751 0.00005 0.09602 0.00001 100 2S -0.00130 0.01196 0.00006 0.06344 0.00003 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00003 0.00000 0.00007 0.00000 103 13 C 1S 0.00000 -0.00012 -0.00001 -0.00014 -0.00093 104 2S -0.00014 0.00345 0.00014 0.00272 0.01958 105 2PX 0.00000 0.00008 0.00058 0.00004 0.00039 106 2PY -0.00011 0.00257 0.00007 -0.00071 0.01050 107 2PZ -0.00095 0.02122 0.00046 0.01034 0.05898 108 3S 0.00065 0.00249 0.00029 0.00582 0.02753 109 3PX 0.00000 0.00004 0.00134 0.00002 0.00028 110 3PY -0.00023 0.00213 0.00011 -0.00008 0.00662 111 3PZ -0.00061 0.01592 0.00006 0.00580 0.02678 112 4XX 0.00000 -0.00023 0.00000 -0.00004 -0.00057 113 4YY 0.00000 -0.00017 0.00000 -0.00001 -0.00043 114 4ZZ -0.00007 0.00193 0.00005 0.00097 0.00132 115 4XY 0.00000 0.00000 0.00005 0.00000 0.00001 116 4XZ 0.00000 0.00002 0.00101 0.00001 0.00003 117 4YZ -0.00003 0.00063 0.00001 0.00014 0.00123 118 14 H 1S 0.00000 -0.00012 -0.00011 0.00000 -0.00036 119 2S 0.00016 -0.00276 -0.00283 -0.00004 -0.00477 120 15 H 1S 0.00000 -0.00013 -0.00006 0.00000 -0.00039 121 2S 0.00014 -0.00249 -0.00111 -0.00003 -0.00574 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00003 0.00000 -0.00009 -0.00005 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 -0.00012 0.00000 -0.00029 -0.00023 126 2PZ 0.00000 -0.00006 0.00000 -0.00007 -0.00007 127 3S -0.00002 -0.00066 -0.00002 -0.00322 -0.00055 128 3PX 0.00000 -0.00001 -0.00024 -0.00001 0.00000 129 3PY 0.00007 -0.00182 0.00000 -0.00407 -0.00225 130 3PZ 0.00000 -0.00083 -0.00001 -0.00059 -0.00048 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00001 0.00000 0.00003 0.00004 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00008 0.00006 0.00012 0.00013 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00010 0.00001 0.00015 0.00016 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00001 -0.00004 0.00000 0.00000 143 2PX 0.00000 -0.00004 -0.00022 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 146 3S 0.00001 -0.00053 -0.00214 0.00000 0.00006 147 3PX 0.00006 -0.00175 -0.00591 -0.00006 -0.00005 148 3PY 0.00000 -0.00002 -0.00004 -0.00007 -0.00001 149 3PZ 0.00001 -0.00012 -0.00041 -0.00001 0.00031 150 4XX 0.00000 0.00001 0.00010 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 163 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00003 0.00014 0.00002 0.00000 177 3PX 0.00000 0.00002 0.00006 0.00001 -0.00001 178 3PY 0.00000 0.00001 0.00009 0.00000 0.00000 179 3PZ 0.00000 0.00002 0.00006 0.00001 0.00003 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00003 0.00008 0.00001 -0.00003 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 36 37 38 39 40 36 3S 0.38040 37 3PX 0.00000 0.07245 38 3PY 0.00000 0.00000 0.08357 39 3PZ 0.00000 0.00000 0.00000 0.08283 40 4XX -0.00436 0.00000 0.00000 0.00000 0.00138 41 4YY 0.00242 0.00000 0.00000 0.00000 -0.00021 42 4ZZ -0.00465 0.00000 0.00000 0.00000 -0.00001 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00026 -0.00110 -0.00050 -0.00026 -0.00005 47 2S 0.00515 0.01279 0.00489 0.00330 0.00117 48 2PX 0.02127 0.00644 0.00629 0.00627 -0.00052 49 2PY 0.00287 0.00897 -0.00084 0.00220 0.00086 50 2PZ 0.00550 0.00764 0.00165 -0.00114 0.00096 51 3S -0.02702 0.01198 0.00412 -0.00210 0.00202 52 3PX 0.00417 -0.00129 0.00216 0.00124 -0.00059 53 3PY -0.00131 0.00804 0.00158 0.00212 0.00060 54 3PZ 0.00148 0.00463 0.00069 -0.00109 0.00121 55 4XX 0.00170 -0.00016 0.00059 0.00067 0.00004 56 4YY -0.00059 -0.00055 -0.00044 -0.00017 -0.00004 57 4ZZ -0.00022 0.00026 -0.00015 -0.00033 -0.00004 58 4XY 0.00054 0.00011 0.00004 0.00015 -0.00002 59 4XZ 0.00020 0.00006 0.00007 0.00014 0.00002 60 4YZ 0.00010 0.00013 0.00003 0.00005 -0.00007 61 5 H 1S 0.00007 0.00014 0.00004 0.00004 0.00000 62 2S 0.00121 0.00178 0.00093 0.00055 0.00001 63 6 H 1S -0.00290 -0.00318 0.00000 -0.00071 0.00004 64 2S -0.01012 -0.01228 0.00000 -0.00315 0.00023 65 7 C 1S 0.00001 0.00003 0.00002 0.00002 0.00000 66 2S -0.00067 -0.00070 -0.00096 -0.00038 0.00000 67 2PX 0.00018 -0.00011 0.00090 -0.00021 0.00000 68 2PY -0.00190 -0.00159 -0.00096 -0.00145 -0.00001 69 2PZ -0.00035 -0.00065 0.00034 0.00001 0.00000 70 3S -0.00201 -0.00088 -0.00486 0.00070 0.00004 71 3PX -0.00099 0.00001 -0.00035 -0.00071 -0.00002 72 3PY -0.00603 -0.00188 -0.00341 -0.00188 -0.00022 73 3PZ -0.00070 -0.00097 0.00040 -0.00091 0.00005 74 4XX -0.00003 0.00002 0.00003 0.00002 0.00000 75 4YY 0.00001 -0.00006 0.00003 -0.00003 0.00000 76 4ZZ 0.00003 0.00005 -0.00003 0.00002 0.00000 77 4XY 0.00005 0.00003 0.00009 0.00004 0.00000 78 4XZ 0.00002 0.00000 0.00005 0.00000 0.00000 79 4YZ 0.00006 0.00007 0.00005 -0.00001 0.00000 80 8 H 1S 0.00006 0.00009 -0.00001 0.00007 0.00000 81 2S 0.00080 0.00074 0.00018 0.00083 0.00000 82 9 C 1S 0.00033 -0.00038 -0.00011 -0.00049 -0.00003 83 2S 0.00344 0.00965 0.00266 0.00610 0.00080 84 2PX 0.01662 0.00565 0.00457 0.01013 -0.00019 85 2PY 0.00283 0.00538 -0.00111 0.00330 0.00042 86 2PZ 0.01329 0.01094 0.00294 -0.00282 0.00077 87 3S -0.01332 0.00883 0.00179 0.00075 0.00138 88 3PX -0.00538 -0.00129 0.00081 0.00558 0.00032 89 3PY 0.00188 0.00468 -0.00075 0.00312 0.00031 90 3PZ 0.00757 0.00737 0.00105 -0.00222 0.00057 91 4XX 0.00395 -0.00037 0.00098 0.00154 0.00003 92 4YY -0.00081 -0.00033 -0.00032 -0.00046 -0.00004 93 4ZZ -0.00204 -0.00004 -0.00052 -0.00075 -0.00001 94 4XY 0.00022 0.00004 0.00022 0.00014 -0.00003 95 4XZ 0.00087 0.00016 0.00020 -0.00006 -0.00008 96 4YZ 0.00012 0.00012 0.00006 0.00000 0.00000 97 10 H 1S -0.00446 -0.00185 -0.00011 -0.00266 0.00000 98 2S -0.01945 -0.00521 -0.00032 -0.01192 -0.00009 99 11 H 1S 0.04029 0.00007 0.05175 0.00002 -0.00098 100 2S 0.02457 0.00006 0.04958 0.00002 -0.00243 101 12 H 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 102 2S 0.00017 0.00000 -0.00025 0.00000 0.00000 103 13 C 1S -0.00008 -0.00001 -0.00037 -0.00111 0.00000 104 2S 0.00244 0.00008 0.00297 0.01483 -0.00025 105 2PX -0.00011 0.00270 -0.00003 0.00038 0.00000 106 2PY 0.00203 0.00005 -0.00180 0.00752 -0.00003 107 2PZ 0.02073 0.00019 0.00317 0.02190 -0.00063 108 3S -0.01149 0.00017 0.00372 0.02139 -0.00093 109 3PX -0.00023 0.00361 -0.00002 0.00035 -0.00001 110 3PY 0.00297 0.00008 -0.00285 0.00547 -0.00020 111 3PZ -0.00107 0.00000 -0.00070 0.00909 -0.00109 112 4XX -0.00091 -0.00001 0.00001 -0.00104 0.00001 113 4YY -0.00033 0.00000 -0.00031 -0.00064 0.00000 114 4ZZ 0.00261 0.00002 0.00051 0.00091 -0.00001 115 4XY 0.00000 0.00007 0.00000 0.00000 0.00000 116 4XZ 0.00001 0.00049 0.00000 0.00001 0.00000 117 4YZ 0.00027 0.00000 0.00032 0.00022 -0.00001 118 14 H 1S -0.00108 -0.00002 0.00009 -0.00310 0.00001 119 2S -0.00895 -0.00277 -0.00001 -0.00698 0.00029 120 15 H 1S -0.00189 0.00005 0.00006 -0.00245 0.00000 121 2S -0.00704 -0.00094 0.00008 -0.00871 0.00015 122 16 C 1S 0.00002 0.00000 0.00007 0.00004 0.00000 123 2S -0.00025 0.00000 -0.00091 -0.00072 0.00000 124 2PX 0.00001 -0.00045 0.00001 -0.00002 0.00000 125 2PY -0.00111 -0.00002 -0.00116 -0.00264 0.00000 126 2PZ 0.00040 0.00000 0.00225 -0.00064 0.00000 127 3S -0.00117 -0.00002 -0.00680 -0.00182 -0.00007 128 3PX 0.00004 -0.00161 0.00002 -0.00004 0.00000 129 3PY -0.00295 -0.00004 -0.00387 -0.00540 -0.00006 130 3PZ 0.00122 0.00001 0.00292 -0.00065 -0.00005 131 4XX 0.00000 0.00000 -0.00007 0.00007 0.00000 132 4YY 0.00001 0.00000 0.00003 -0.00002 0.00000 133 4ZZ 0.00001 0.00000 0.00011 -0.00003 0.00000 134 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00005 0.00000 0.00004 0.00011 0.00000 137 17 H 1S 0.00000 -0.00003 -0.00008 0.00014 0.00000 138 2S 0.00018 0.00001 -0.00016 0.00108 0.00001 139 18 H 1S 0.00002 -0.00003 -0.00007 0.00013 0.00000 140 2S 0.00041 -0.00010 0.00003 0.00094 0.00000 141 19 O 1S -0.00001 -0.00004 -0.00001 0.00000 0.00000 142 2S 0.00038 0.00046 0.00010 -0.00005 0.00000 143 2PX -0.00336 -0.00313 -0.00024 -0.00022 0.00002 144 2PY -0.00008 0.00016 -0.00010 -0.00001 0.00000 145 2PZ -0.00049 -0.00009 -0.00004 0.00069 0.00000 146 3S 0.00013 0.00011 0.00034 -0.00020 0.00005 147 3PX -0.01851 -0.01124 -0.00092 -0.00074 0.00066 148 3PY -0.00037 0.00053 -0.00039 -0.00005 -0.00001 149 3PZ -0.00260 -0.00056 -0.00016 0.00402 0.00002 150 4XX -0.00007 0.00040 0.00000 0.00001 0.00001 151 4YY 0.00013 -0.00017 0.00000 0.00002 0.00000 152 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 153 4XY 0.00002 0.00003 -0.00006 0.00000 0.00000 154 4XZ -0.00001 0.00001 0.00000 0.00001 0.00000 155 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00002 0.00000 -0.00002 0.00000 0.00000 158 2PX -0.00002 0.00002 -0.00007 0.00000 0.00000 159 2PY -0.00001 0.00007 -0.00001 0.00000 0.00000 160 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 161 3S -0.00043 -0.00009 -0.00030 -0.00006 0.00000 162 3PX -0.00018 0.00021 -0.00054 0.00001 0.00000 163 3PY -0.00025 0.00058 -0.00009 0.00003 0.00000 164 3PZ -0.00002 0.00000 -0.00006 0.00008 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 168 4XY -0.00001 0.00000 -0.00001 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00003 0.00002 -0.00002 -0.00001 0.00000 173 2PX 0.00013 -0.00002 0.00000 -0.00005 0.00000 174 2PY 0.00000 -0.00004 -0.00002 0.00000 0.00000 175 2PZ -0.00001 0.00002 -0.00001 0.00002 0.00000 176 3S 0.00016 0.00044 -0.00008 -0.00005 0.00000 177 3PX -0.00022 -0.00009 -0.00039 -0.00012 -0.00001 178 3PY -0.00044 0.00025 0.00000 0.00002 -0.00001 179 3PZ 0.00023 0.00018 0.00008 0.00038 0.00000 180 4XX -0.00005 -0.00003 -0.00004 0.00001 0.00000 181 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 182 4ZZ 0.00002 0.00000 0.00002 0.00000 0.00000 183 4XY -0.00001 -0.00002 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00006 -0.00001 0.00005 -0.00002 0.00000 187 2S 0.00186 0.00021 0.00090 -0.00054 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00020 -0.00010 -0.00008 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00181 42 4ZZ -0.00024 0.00141 43 4XY 0.00000 0.00000 0.00070 44 4XZ 0.00000 0.00000 0.00000 0.00115 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 46 4 C 1S 0.00000 0.00000 -0.00004 -0.00005 -0.00001 47 2S -0.00021 -0.00020 0.00079 0.00082 0.00022 48 2PX -0.00020 -0.00016 0.00097 0.00104 0.00058 49 2PY -0.00009 0.00001 0.00001 0.00051 0.00000 50 2PZ -0.00005 -0.00009 0.00056 0.00001 0.00000 51 3S -0.00138 0.00023 0.00038 0.00045 0.00008 52 3PX -0.00050 0.00056 0.00008 0.00015 0.00011 53 3PY -0.00016 -0.00021 -0.00004 0.00017 -0.00002 54 3PZ -0.00014 -0.00061 0.00012 0.00022 0.00004 55 4XX -0.00008 0.00000 -0.00005 -0.00001 0.00002 56 4YY 0.00002 -0.00001 0.00000 -0.00001 0.00000 57 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 58 4XY 0.00000 -0.00006 0.00000 -0.00001 0.00000 59 4XZ -0.00004 0.00000 0.00002 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 64 2S -0.00022 0.00022 0.00000 -0.00005 0.00000 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00001 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00004 0.00000 0.00003 0.00000 0.00002 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00027 -0.00014 0.00004 0.00000 0.00003 71 3PX 0.00001 0.00002 0.00000 0.00000 0.00001 72 3PY 0.00045 -0.00007 0.00010 -0.00002 0.00005 73 3PZ 0.00000 -0.00002 0.00001 0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00001 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 -0.00002 -0.00005 -0.00001 83 2S -0.00020 0.00002 0.00044 0.00113 0.00019 84 2PX -0.00040 -0.00007 0.00049 0.00112 0.00039 85 2PY -0.00001 0.00015 0.00010 0.00050 0.00005 86 2PZ -0.00006 -0.00026 0.00052 0.00010 0.00006 87 3S -0.00103 0.00030 0.00026 0.00072 0.00007 88 3PX -0.00077 0.00021 0.00004 0.00011 0.00011 89 3PY -0.00017 0.00000 0.00011 0.00016 0.00004 90 3PZ -0.00023 -0.00040 0.00013 -0.00005 0.00000 91 4XX -0.00002 -0.00006 -0.00003 -0.00007 0.00002 92 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 93 4ZZ -0.00002 0.00002 -0.00003 0.00001 -0.00001 94 4XY 0.00000 -0.00001 0.00000 0.00003 0.00000 95 4XZ -0.00002 0.00001 0.00005 0.00005 0.00000 96 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 97 10 H 1S 0.00000 0.00005 0.00000 0.00003 0.00000 98 2S -0.00017 0.00060 -0.00001 0.00001 -0.00001 99 11 H 1S 0.00743 -0.00103 0.00001 0.00000 0.00000 100 2S 0.00679 -0.00272 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 C 1S 0.00000 -0.00008 0.00000 0.00000 -0.00003 104 2S -0.00022 0.00201 0.00000 0.00002 0.00061 105 2PX 0.00000 0.00004 0.00004 0.00103 0.00001 106 2PY -0.00001 0.00105 0.00000 0.00001 0.00015 107 2PZ -0.00028 0.00086 0.00001 0.00004 0.00139 108 3S -0.00123 0.00357 0.00000 0.00002 0.00039 109 3PX 0.00000 0.00003 0.00004 0.00069 0.00000 110 3PY -0.00025 0.00079 0.00000 0.00000 0.00020 111 3PZ -0.00068 0.00095 0.00000 0.00001 0.00028 112 4XX -0.00001 0.00001 0.00000 0.00000 -0.00002 113 4YY 0.00002 -0.00007 0.00000 0.00000 0.00000 114 4ZZ -0.00006 0.00002 0.00000 0.00000 -0.00001 115 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 116 4XZ 0.00000 -0.00001 0.00002 -0.00013 0.00000 117 4YZ 0.00000 -0.00004 0.00000 0.00000 -0.00001 118 14 H 1S 0.00000 0.00003 0.00000 0.00006 0.00000 119 2S -0.00012 -0.00002 -0.00001 0.00027 -0.00002 120 15 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 121 2S -0.00015 0.00023 0.00000 0.00022 -0.00002 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 0.00000 0.00000 0.00001 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00005 -0.00002 0.00000 0.00000 0.00006 126 2PZ 0.00001 0.00000 0.00000 0.00000 0.00001 127 3S 0.00026 -0.00003 0.00000 0.00000 0.00007 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00052 -0.00031 0.00000 0.00000 0.00018 130 3PZ 0.00001 0.00003 0.00000 0.00000 0.00002 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00001 0.00000 0.00000 -0.00001 -0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00002 0.00001 0.00000 0.00000 -0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00001 -0.00001 0.00000 -0.00001 0.00000 147 3PX -0.00004 -0.00005 -0.00002 -0.00003 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00001 -0.00001 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05400 47 2S -0.01373 0.32459 48 2PX 0.00000 0.00000 0.39151 49 2PY 0.00000 0.00000 0.00000 0.42447 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.35113 51 3S -0.03180 0.21689 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.08954 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07598 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.12327 55 4XX -0.00136 -0.00223 0.00000 0.00000 0.00000 56 4YY -0.00142 -0.00052 0.00000 0.00000 0.00000 57 4ZZ -0.00098 -0.00920 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00018 -0.00009 -0.00059 -0.00002 62 2S 0.00021 -0.00275 -0.00185 -0.00774 -0.00044 63 6 H 1S -0.00216 0.03304 0.05252 0.03434 0.01275 64 2S -0.00151 0.01462 0.03384 0.02043 0.00811 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 67 2PX 0.00000 -0.00001 -0.00007 -0.00002 -0.00001 68 2PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00001 -0.00026 -0.00099 -0.00021 -0.00010 71 3PX 0.00001 -0.00031 -0.00036 -0.00026 0.00002 72 3PY 0.00001 -0.00028 0.00003 0.00002 0.00010 73 3PZ 0.00000 -0.00002 -0.00002 -0.00005 0.00019 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 -0.00001 0.00009 -0.00004 0.00007 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00006 -0.00029 0.00000 0.00000 84 2PX 0.00000 -0.00020 -0.00040 0.00000 0.00002 85 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 86 2PZ 0.00000 0.00000 -0.00003 0.00000 -0.00003 87 3S 0.00007 -0.00130 -0.00507 -0.00001 -0.00016 88 3PX 0.00016 -0.00128 0.00016 0.00001 0.00026 89 3PY 0.00000 0.00005 0.00017 -0.00013 0.00001 90 3PZ 0.00000 -0.00010 -0.00047 0.00001 -0.00013 91 4XX 0.00000 0.00003 0.00020 0.00000 0.00000 92 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 93 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 98 2S 0.00000 -0.00010 -0.00028 0.00006 0.00000 99 11 H 1S 0.00000 -0.00010 -0.00012 -0.00033 -0.00003 100 2S 0.00011 -0.00168 -0.00158 -0.00484 -0.00046 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00012 0.00003 0.00042 0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00005 -0.00005 0.00000 -0.00018 105 2PX 0.00000 -0.00008 -0.00005 0.00000 -0.00010 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 -0.00016 -0.00028 0.00000 -0.00014 108 3S 0.00006 -0.00087 -0.00034 0.00000 -0.00349 109 3PX 0.00007 -0.00080 -0.00010 -0.00005 0.00031 110 3PY 0.00000 0.00004 0.00001 -0.00001 0.00015 111 3PZ 0.00014 -0.00197 -0.00267 0.00002 -0.00100 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 113 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 114 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00002 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00002 0.00003 0.00000 0.00008 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00013 0.00018 0.00002 0.00029 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 121 2S 0.00001 -0.00028 -0.00013 0.00001 -0.00028 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 124 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 125 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 126 2PZ 0.00000 -0.00001 0.00002 -0.00001 -0.00008 127 3S 0.00001 -0.00031 0.00014 -0.00015 -0.00149 128 3PX 0.00000 0.00000 -0.00002 0.00011 -0.00021 129 3PY 0.00001 -0.00023 -0.00049 0.00005 0.00037 130 3PZ 0.00002 -0.00028 0.00027 -0.00043 -0.00113 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 -0.00003 0.00000 0.00005 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00001 0.00000 -0.00004 0.00015 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00002 0.00000 0.00000 147 3PX 0.00000 0.00001 0.00006 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.27817 52 3PX 0.00000 0.07868 53 3PY 0.00000 0.00000 0.05706 54 3PZ 0.00000 0.00000 0.00000 0.14458 55 4XX -0.00061 0.00000 0.00000 0.00000 0.00096 56 4YY -0.00103 0.00000 0.00000 0.00000 -0.00012 57 4ZZ -0.00562 0.00000 0.00000 0.00000 0.00009 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00319 -0.00020 -0.00383 -0.00005 0.00000 62 2S -0.01116 -0.00174 -0.01373 -0.00035 0.00022 63 6 H 1S 0.04422 0.02286 0.01327 0.00551 0.00122 64 2S 0.03142 0.02271 0.00881 0.00525 0.00167 65 7 C 1S 0.00001 0.00003 0.00001 0.00001 0.00000 66 2S -0.00012 -0.00071 -0.00020 -0.00012 0.00000 67 2PX -0.00110 -0.00185 -0.00074 -0.00016 0.00000 68 2PY -0.00009 0.00001 0.00001 0.00005 0.00000 69 2PZ -0.00004 -0.00008 -0.00001 0.00020 0.00000 70 3S -0.00210 -0.00372 -0.00226 -0.00057 0.00000 71 3PX -0.00083 -0.00052 -0.00101 -0.00002 0.00003 72 3PY -0.00056 0.00158 -0.00009 0.00028 -0.00005 73 3PZ -0.00019 -0.00020 -0.00015 0.00089 0.00000 74 4XX 0.00000 0.00015 0.00001 0.00001 0.00000 75 4YY 0.00001 -0.00009 0.00002 0.00000 0.00000 76 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 77 4XY -0.00001 0.00001 0.00001 0.00001 0.00000 78 4XZ -0.00001 -0.00001 -0.00001 0.00002 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00002 0.00003 -0.00001 -0.00001 0.00000 81 2S 0.00010 0.00061 -0.00025 0.00056 0.00001 82 9 C 1S 0.00008 0.00031 0.00001 0.00001 0.00000 83 2S -0.00161 -0.00501 -0.00008 -0.00010 0.00003 84 2PX -0.00116 -0.00267 -0.00023 -0.00006 0.00015 85 2PY 0.00003 0.00008 -0.00018 0.00000 0.00000 86 2PZ -0.00012 -0.00027 -0.00001 -0.00020 0.00001 87 3S -0.00208 -0.01546 -0.00034 -0.00083 0.00025 88 3PX -0.00010 0.00046 -0.00009 0.00028 0.00048 89 3PY 0.00018 0.00028 -0.00003 0.00003 -0.00001 90 3PZ -0.00010 -0.00064 -0.00001 0.00074 0.00004 91 4XX -0.00003 0.00052 0.00002 0.00004 0.00000 92 4YY -0.00001 -0.00010 0.00000 -0.00001 0.00000 93 4ZZ 0.00007 -0.00005 0.00000 -0.00001 0.00000 94 4XY 0.00001 0.00001 -0.00005 0.00000 0.00000 95 4XZ -0.00002 -0.00004 0.00000 0.00002 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00008 -0.00021 0.00000 -0.00029 0.00000 98 2S 0.00164 0.00120 0.00017 -0.00029 -0.00005 99 11 H 1S -0.00408 -0.00160 0.00024 -0.00046 -0.00001 100 2S -0.01357 -0.00383 -0.00085 -0.00116 -0.00036 101 12 H 1S 0.00016 0.00001 0.00033 0.00000 0.00000 102 2S 0.00202 0.00013 0.00322 0.00004 0.00000 103 13 C 1S 0.00005 0.00004 0.00000 0.00019 0.00000 104 2S -0.00028 -0.00006 -0.00006 -0.00278 0.00000 105 2PX -0.00090 -0.00026 -0.00008 -0.00105 0.00000 106 2PY -0.00001 -0.00003 0.00003 0.00002 0.00000 107 2PZ -0.00012 -0.00034 -0.00023 -0.00149 0.00000 108 3S 0.00175 0.00158 -0.00019 -0.01190 -0.00002 109 3PX -0.00211 -0.00006 -0.00016 0.00003 -0.00003 110 3PY 0.00013 -0.00004 0.00031 0.00033 0.00000 111 3PZ 0.00225 -0.00034 -0.00028 -0.00123 -0.00007 112 4XX 0.00007 0.00001 0.00001 0.00020 0.00000 113 4YY -0.00007 -0.00002 0.00000 -0.00017 0.00000 114 4ZZ 0.00003 0.00005 -0.00001 0.00008 0.00000 115 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 116 4XZ 0.00013 0.00005 0.00001 0.00025 0.00000 117 4YZ 0.00000 0.00000 -0.00006 0.00000 0.00000 118 14 H 1S 0.00005 0.00008 0.00003 0.00007 0.00000 119 2S 0.00101 0.00090 0.00036 0.00213 0.00000 120 15 H 1S -0.00029 -0.00007 -0.00003 -0.00076 0.00000 121 2S -0.00193 -0.00056 -0.00004 -0.00032 0.00001 122 16 C 1S 0.00001 -0.00001 0.00001 0.00005 0.00000 123 2S -0.00034 0.00016 -0.00029 -0.00126 0.00000 124 2PX -0.00003 0.00009 -0.00024 -0.00054 0.00000 125 2PY -0.00023 -0.00031 0.00006 0.00012 0.00000 126 2PZ -0.00115 0.00004 -0.00101 -0.00201 0.00000 127 3S -0.00284 0.00113 -0.00161 -0.00730 -0.00001 128 3PX -0.00012 0.00001 -0.00024 -0.00072 0.00000 129 3PY -0.00151 -0.00143 0.00001 0.00154 -0.00003 130 3PZ -0.00385 0.00013 -0.00255 -0.00406 0.00000 131 4XX 0.00003 0.00000 0.00002 0.00011 0.00000 132 4YY 0.00002 0.00001 0.00003 -0.00006 0.00000 133 4ZZ -0.00005 0.00000 -0.00007 -0.00002 0.00000 134 4XY 0.00000 -0.00001 0.00001 0.00001 0.00000 135 4XZ 0.00000 -0.00001 0.00001 0.00005 0.00000 136 4YZ 0.00000 0.00000 0.00001 0.00003 0.00000 137 17 H 1S 0.00001 -0.00001 0.00001 0.00003 0.00000 138 2S 0.00013 -0.00032 0.00028 0.00077 0.00000 139 18 H 1S 0.00006 0.00002 -0.00001 0.00001 0.00000 140 2S 0.00062 0.00005 -0.00011 0.00130 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 0.00000 0.00000 0.00000 143 2PX 0.00003 0.00009 0.00002 0.00000 0.00000 144 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 146 3S 0.00009 0.00056 0.00006 -0.00004 0.00000 147 3PX 0.00054 0.00138 0.00019 0.00000 0.00000 148 3PY -0.00007 -0.00012 -0.00001 -0.00001 0.00000 149 3PZ -0.00009 -0.00012 -0.00001 0.00011 0.00000 150 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 151 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00003 0.00009 0.00002 -0.00002 0.00000 162 3PX 0.00012 0.00029 0.00008 -0.00004 0.00000 163 3PY 0.00007 0.00016 0.00002 0.00001 0.00000 164 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00001 -0.00003 0.00001 0.00000 0.00000 177 3PX -0.00001 -0.00001 0.00001 0.00000 0.00000 178 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 179 3PZ -0.00002 -0.00005 0.00000 -0.00001 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00005 -0.00007 0.00001 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00082 57 4ZZ 0.00000 0.00083 58 4XY 0.00000 0.00000 0.00151 59 4XZ 0.00000 0.00000 0.00000 0.00051 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00086 61 5 H 1S 0.00001 0.00000 0.00006 0.00000 0.00001 62 2S -0.00019 0.00013 0.00030 0.00000 0.00007 63 6 H 1S -0.00035 -0.00060 0.00337 0.00089 0.00083 64 2S -0.00050 -0.00021 0.00073 0.00013 0.00018 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00002 0.00000 -0.00005 0.00000 0.00000 71 3PX -0.00001 0.00000 0.00002 0.00000 0.00000 72 3PY 0.00003 0.00000 0.00001 0.00000 0.00000 73 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX -0.00001 -0.00001 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S -0.00005 0.00002 0.00000 0.00001 0.00000 88 3PX -0.00011 -0.00009 0.00000 0.00002 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 90 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00004 -0.00001 -0.00002 0.00000 99 11 H 1S 0.00005 0.00000 0.00004 -0.00001 0.00001 100 2S 0.00065 -0.00006 0.00013 -0.00005 0.00003 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00000 0.00001 0.00000 105 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00006 0.00000 0.00007 0.00000 108 3S -0.00007 0.00019 0.00000 0.00006 0.00001 109 3PX -0.00003 0.00014 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 -0.00003 0.00000 0.00002 111 3PZ -0.00008 0.00043 -0.00001 0.00021 0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00001 -0.00001 0.00000 -0.00001 -0.00001 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 0.00002 0.00000 -0.00001 -0.00003 128 3PX 0.00000 0.00001 0.00000 0.00000 0.00001 129 3PY 0.00003 -0.00001 0.00000 -0.00002 0.00002 130 3PZ -0.00001 0.00003 -0.00002 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.21642 62 2S 0.11150 0.15345 63 6 H 1S -0.00001 -0.00068 0.21642 64 2S -0.00068 -0.00471 0.11149 0.15344 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 2.05255 66 2S 0.00000 0.00009 0.00000 0.00000 -0.01300 67 2PX 0.00000 0.00032 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 69 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 70 3S 0.00009 0.00133 0.00000 -0.00016 -0.03625 71 3PX 0.00004 0.00068 0.00001 0.00008 0.00000 72 3PY 0.00001 0.00015 0.00000 0.00005 0.00000 73 3PZ -0.00002 -0.00015 0.00000 0.00001 0.00000 74 4XX 0.00000 -0.00003 0.00000 0.00000 -0.00106 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00117 76 4ZZ 0.00000 0.00001 0.00000 0.00000 -0.00130 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00177 81 2S 0.00002 0.00023 0.00000 0.00001 -0.00124 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00009 -0.00015 84 2PX 0.00000 0.00000 0.00000 0.00032 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00003 -0.00107 86 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 87 3S 0.00000 -0.00016 0.00009 0.00133 0.00070 88 3PX 0.00001 0.00009 0.00004 0.00068 0.00000 89 3PY 0.00000 0.00005 0.00001 0.00015 -0.00042 90 3PZ 0.00000 0.00001 -0.00002 -0.00015 0.00000 91 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 -0.00012 93 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00002 0.00024 0.00013 99 11 H 1S 0.00000 0.00000 -0.00001 -0.00090 0.00000 100 2S 0.00000 -0.00011 -0.00083 -0.00442 0.00000 101 12 H 1S -0.00001 -0.00090 0.00000 0.00000 0.00000 102 2S -0.00083 -0.00442 0.00000 -0.00011 0.00013 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00008 0.00000 105 2PX 0.00000 -0.00001 0.00000 0.00008 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 107 2PZ 0.00000 -0.00001 0.00000 0.00031 0.00000 108 3S 0.00000 -0.00003 0.00006 0.00085 0.00001 109 3PX 0.00000 -0.00004 -0.00006 -0.00002 0.00000 110 3PY 0.00000 0.00004 0.00002 0.00018 0.00000 111 3PZ 0.00000 -0.00014 0.00019 0.00205 0.00002 112 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00002 0.00000 -0.00020 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00002 0.00000 121 2S 0.00000 -0.00001 0.00003 0.00049 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00008 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00008 0.00000 -0.00001 0.00000 125 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00031 0.00000 -0.00001 0.00000 127 3S 0.00006 0.00085 0.00000 -0.00003 0.00002 128 3PX -0.00006 -0.00002 0.00000 -0.00004 0.00004 129 3PY 0.00002 0.00018 0.00000 0.00004 0.00000 130 3PZ 0.00019 0.00204 0.00000 -0.00014 0.00009 131 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00020 0.00000 0.00002 0.00001 139 18 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 140 2S 0.00003 0.00049 0.00000 -0.00001 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 -0.00001 -0.00001 147 3PX 0.00000 0.00000 0.00000 -0.00005 0.00001 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00008 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 158 2PX 0.00000 0.00000 0.00000 0.00000 -0.00018 159 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 160 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 161 3S 0.00000 -0.00001 0.00000 0.00000 0.00095 162 3PX 0.00000 -0.00005 0.00000 0.00000 -0.00205 163 3PY 0.00000 0.00000 0.00000 0.00000 -0.00043 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00033 165 4XX 0.00000 0.00000 0.00000 0.00000 -0.00014 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 -0.00005 169 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 170 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00007 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00018 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.32980 67 2PX 0.00000 0.33605 68 2PY 0.00000 0.00000 0.40749 69 2PZ 0.00000 0.00000 0.00000 0.40475 70 3S 0.23665 0.00000 0.00000 0.00000 0.34401 71 3PX 0.00000 0.06045 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.09285 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.08778 0.00000 74 4XX -0.00560 0.00000 0.00000 0.00000 -0.00747 75 4YY -0.00391 0.00000 0.00000 0.00000 -0.00211 76 4ZZ -0.00096 0.00000 0.00000 0.00000 0.00179 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.03025 0.00016 0.01663 0.08113 0.04233 81 2S 0.01411 0.00021 0.01055 0.05163 0.02701 82 9 C 1S -0.00015 0.00000 -0.00107 0.00000 0.00070 83 2S 0.00404 0.00000 0.02335 0.00000 0.00362 84 2PX 0.00000 0.00174 0.00000 0.00000 0.00000 85 2PY 0.02335 0.00000 0.08231 0.00000 0.02985 86 2PZ 0.00000 0.00000 0.00000 0.00068 0.00000 87 3S 0.00362 0.00000 0.02984 0.00000 -0.02093 88 3PX 0.00000 0.00271 0.00000 0.00000 0.00000 89 3PY 0.01314 0.00000 0.03102 0.00000 0.00611 90 3PZ 0.00000 0.00000 0.00000 0.00355 0.00000 91 4XX -0.00031 0.00000 -0.00100 0.00000 -0.00118 92 4YY 0.00289 0.00000 0.00383 0.00000 0.00442 93 4ZZ -0.00026 0.00000 -0.00072 0.00000 -0.00153 94 4XY 0.00000 0.00074 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00107 0.00000 97 10 H 1S -0.00010 0.00000 -0.00031 -0.00009 -0.00299 98 2S -0.00185 -0.00001 -0.00474 -0.00138 -0.01101 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00008 100 2S 0.00007 0.00002 0.00033 0.00001 0.00148 101 12 H 1S -0.00010 -0.00019 -0.00024 -0.00004 -0.00280 102 2S -0.00192 -0.00231 -0.00442 -0.00066 -0.01085 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00041 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00012 106 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00008 107 2PZ -0.00001 -0.00001 -0.00001 -0.00001 -0.00118 108 3S -0.00038 -0.00028 -0.00026 -0.00034 -0.00470 109 3PX -0.00005 0.00000 0.00000 -0.00009 0.00018 110 3PY -0.00004 -0.00011 0.00005 -0.00026 -0.00034 111 3PZ -0.00026 -0.00023 -0.00036 -0.00011 -0.00464 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00003 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 114 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00004 115 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 116 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00007 119 2S 0.00007 0.00001 0.00000 0.00008 0.00151 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00009 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00004 123 2S -0.00003 -0.00004 0.00000 -0.00012 -0.00033 124 2PX -0.00004 -0.00002 0.00000 -0.00007 -0.00096 125 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 126 2PZ -0.00013 -0.00018 0.00000 -0.00032 -0.00021 127 3S -0.00047 -0.00064 0.00000 -0.00208 0.00107 128 3PX -0.00039 -0.00003 0.00000 0.00028 -0.00224 129 3PY 0.00000 0.00000 0.00017 0.00000 -0.00001 130 3PZ -0.00177 -0.00176 0.00000 -0.00438 0.00054 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00006 133 4ZZ 0.00001 0.00002 0.00000 0.00003 0.00012 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00001 0.00001 0.00000 0.00005 0.00011 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00043 138 2S -0.00030 -0.00003 -0.00003 -0.00107 -0.00289 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 140 2S 0.00009 0.00014 0.00001 0.00022 0.00092 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00008 142 2S -0.00001 -0.00002 -0.00002 -0.00001 0.00139 143 2PX -0.00001 0.00002 -0.00010 0.00000 -0.00032 144 2PY -0.00007 -0.00007 -0.00021 -0.00001 -0.00306 145 2PZ 0.00000 0.00000 -0.00003 0.00000 -0.00011 146 3S -0.00026 -0.00066 0.00103 -0.00044 0.00854 147 3PX -0.00053 0.00018 -0.00173 -0.00008 -0.00159 148 3PY -0.00234 -0.00106 -0.00371 -0.00031 -0.01412 149 3PZ -0.00009 0.00009 -0.00069 -0.00009 -0.00057 150 4XX 0.00000 0.00000 -0.00003 0.00000 0.00000 151 4YY -0.00001 -0.00001 -0.00004 0.00000 -0.00039 152 4ZZ 0.00000 0.00000 -0.00001 0.00000 -0.00005 153 4XY 0.00001 0.00001 0.00008 0.00000 -0.00001 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00001 0.00002 0.00000 0.00001 156 20 O 1S -0.00003 -0.00044 -0.00002 -0.00013 0.00148 157 2S 0.00048 0.00857 0.00069 0.00254 -0.02196 158 2PX 0.01066 0.03307 0.00456 0.01084 0.00914 159 2PY 0.00127 0.00483 -0.00022 0.00104 0.00251 160 2PZ 0.00220 0.00954 0.00074 -0.00008 -0.00024 161 3S -0.00832 0.01259 -0.00222 0.00467 -0.07453 162 3PX 0.02155 0.03261 0.00661 0.01259 0.01574 163 3PY 0.00401 0.00896 -0.00282 0.00213 0.00657 164 3PZ 0.00390 0.01023 0.00104 -0.00447 -0.00268 165 4XX 0.00204 0.00027 0.00082 0.00123 0.00256 166 4YY 0.00000 0.00047 0.00000 0.00010 0.00061 167 4ZZ -0.00013 -0.00029 0.00016 -0.00008 0.00031 168 4XY 0.00064 0.00134 0.00036 0.00049 0.00028 169 4XZ 0.00075 0.00074 0.00013 0.00006 0.00020 170 4YZ 0.00012 0.00038 0.00012 -0.00001 0.00003 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00005 172 2S -0.00008 -0.00018 -0.00014 -0.00007 -0.00058 173 2PX -0.00028 -0.00050 -0.00016 -0.00025 -0.00271 174 2PY -0.00001 -0.00032 0.00001 -0.00016 0.00053 175 2PZ -0.00010 -0.00027 -0.00010 -0.00003 -0.00102 176 3S -0.00069 -0.00164 -0.00130 -0.00085 0.00004 177 3PX -0.00221 -0.00130 -0.00115 -0.00139 -0.00510 178 3PY -0.00016 -0.00201 0.00000 -0.00117 0.00083 179 3PZ -0.00085 -0.00184 -0.00069 0.00001 -0.00241 180 4XX 0.00003 0.00012 -0.00001 0.00006 0.00027 181 4YY -0.00001 -0.00005 0.00000 -0.00002 -0.00016 182 4ZZ 0.00000 0.00003 -0.00001 0.00001 -0.00002 183 4XY 0.00001 0.00003 0.00000 0.00001 0.00004 184 4XZ 0.00000 0.00004 0.00000 0.00001 -0.00008 185 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 187 2S 0.00004 0.00004 0.00003 0.00027 -0.00021 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00012 189 2S 0.00013 0.00054 0.00002 0.00006 0.00113 71 72 73 74 75 71 3PX 0.05535 72 3PY 0.00000 0.08055 73 3PZ 0.00000 0.00000 0.06756 74 4XX 0.00000 0.00000 0.00000 0.00327 75 4YY 0.00000 0.00000 0.00000 -0.00030 0.00176 76 4ZZ 0.00000 0.00000 0.00000 -0.00042 -0.00011 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S -0.00023 0.00782 0.04272 -0.00142 -0.00082 81 2S -0.00016 0.00758 0.03890 -0.00399 -0.00127 82 9 C 1S 0.00000 -0.00042 0.00000 0.00000 -0.00012 83 2S 0.00000 0.01314 0.00000 -0.00031 0.00289 84 2PX 0.00271 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.03102 0.00000 -0.00100 0.00383 86 2PZ 0.00000 0.00000 0.00355 0.00000 0.00000 87 3S 0.00000 0.00612 0.00000 -0.00118 0.00442 88 3PX 0.00273 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00938 0.00000 -0.00211 0.00290 90 3PZ 0.00000 0.00000 0.00561 0.00000 0.00000 91 4XX 0.00000 -0.00211 0.00000 0.00001 -0.00003 92 4YY 0.00000 0.00291 0.00000 -0.00003 0.00003 93 4ZZ 0.00000 -0.00151 0.00000 0.00000 -0.00003 94 4XY 0.00037 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00053 0.00000 0.00000 97 10 H 1S 0.00000 -0.00292 -0.00021 0.00000 0.00001 98 2S -0.00004 -0.00782 -0.00111 0.00022 -0.00025 99 11 H 1S 0.00000 0.00021 0.00000 0.00000 0.00000 100 2S 0.00001 0.00285 0.00005 0.00000 0.00001 101 12 H 1S -0.00200 -0.00019 -0.00057 0.00000 0.00005 102 2S -0.00476 -0.00312 -0.00206 -0.00019 0.00073 103 13 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 104 2S -0.00002 -0.00008 -0.00042 0.00000 0.00000 105 2PX 0.00001 -0.00016 0.00014 0.00000 0.00000 106 2PY -0.00021 0.00003 0.00002 0.00000 0.00000 107 2PZ -0.00005 -0.00052 -0.00082 0.00000 0.00000 108 3S -0.00049 -0.00138 -0.00202 0.00001 0.00000 109 3PX -0.00008 -0.00039 0.00019 0.00000 0.00000 110 3PY -0.00064 -0.00007 -0.00013 -0.00002 0.00003 111 3PZ -0.00019 -0.00135 -0.00161 0.00004 -0.00004 112 4XX 0.00001 0.00001 0.00003 0.00000 0.00000 113 4YY -0.00001 0.00003 -0.00001 0.00000 0.00000 114 4ZZ 0.00000 -0.00005 -0.00001 0.00000 0.00000 115 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 116 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 117 4YZ -0.00001 0.00001 0.00002 0.00000 0.00000 118 14 H 1S 0.00001 -0.00003 0.00008 0.00000 0.00000 119 2S 0.00004 -0.00008 0.00096 0.00000 0.00000 120 15 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 121 2S -0.00008 0.00012 0.00004 0.00000 0.00000 122 16 C 1S 0.00003 0.00000 0.00012 0.00000 0.00000 123 2S -0.00062 0.00000 -0.00094 0.00000 0.00000 124 2PX -0.00011 0.00000 -0.00098 0.00000 0.00000 125 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 126 2PZ -0.00236 0.00001 0.00000 -0.00001 0.00000 127 3S -0.00118 0.00001 -0.00309 -0.00005 -0.00010 128 3PX 0.00043 0.00001 -0.00061 0.00002 -0.00002 129 3PY 0.00000 0.00073 -0.00001 0.00000 0.00000 130 3PZ -0.00240 0.00001 -0.00152 -0.00050 -0.00009 131 4XX 0.00004 0.00000 -0.00003 0.00000 0.00000 132 4YY -0.00003 0.00000 -0.00008 0.00000 0.00000 133 4ZZ 0.00005 0.00000 0.00021 0.00000 0.00000 134 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 135 4XZ 0.00002 0.00000 0.00018 0.00000 0.00000 136 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 137 17 H 1S -0.00003 -0.00004 -0.00086 0.00000 0.00000 138 2S -0.00002 -0.00004 -0.00428 -0.00003 0.00002 139 18 H 1S 0.00013 0.00002 0.00006 0.00000 0.00000 140 2S 0.00142 0.00018 0.00116 0.00000 0.00000 141 19 O 1S 0.00003 -0.00010 0.00000 0.00000 0.00000 142 2S -0.00038 0.00111 0.00011 0.00000 0.00000 143 2PX 0.00012 -0.00113 0.00026 0.00000 0.00000 144 2PY 0.00066 -0.00405 0.00021 0.00000 0.00000 145 2PZ 0.00013 -0.00044 0.00003 0.00000 0.00000 146 3S -0.00303 0.01007 -0.00064 -0.00007 0.00007 147 3PX 0.00018 -0.00335 0.00072 0.00000 0.00001 148 3PY 0.00188 -0.01162 0.00061 -0.00010 0.00013 149 3PZ 0.00048 -0.00160 0.00009 0.00002 0.00001 150 4XX 0.00002 -0.00026 0.00005 0.00000 0.00000 151 4YY 0.00007 -0.00051 0.00004 0.00000 0.00000 152 4ZZ 0.00001 -0.00015 0.00000 0.00000 0.00000 153 4XY 0.00002 0.00006 0.00003 0.00000 0.00001 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00002 0.00004 0.00001 0.00000 0.00000 156 20 O 1S 0.00012 -0.00014 0.00028 -0.00007 0.00000 157 2S -0.00284 0.00162 -0.00332 0.00199 -0.00008 158 2PX 0.00266 0.00102 0.00537 0.00056 -0.00043 159 2PY 0.00059 0.00448 0.00039 0.00092 0.00013 160 2PZ 0.01121 0.00037 0.00037 0.00327 -0.00012 161 3S -0.00978 0.00052 -0.00792 0.00392 0.00027 162 3PX 0.00085 0.00144 0.00734 0.00007 -0.00175 163 3PY 0.00152 0.01040 0.00085 0.00157 -0.00035 164 3PZ 0.01886 0.00065 0.00042 0.00512 -0.00056 165 4XX -0.00030 0.00039 0.00072 -0.00002 -0.00005 166 4YY 0.00050 -0.00014 0.00021 0.00009 -0.00003 167 4ZZ 0.00026 0.00017 -0.00031 -0.00010 0.00000 168 4XY 0.00004 0.00039 0.00009 0.00003 0.00001 169 4XZ 0.00005 0.00002 0.00023 0.00008 -0.00002 170 4YZ 0.00015 0.00007 0.00001 0.00009 0.00000 171 21 C 1S 0.00009 0.00007 0.00003 0.00000 0.00000 172 2S -0.00088 -0.00115 -0.00001 0.00000 -0.00001 173 2PX -0.00162 -0.00041 -0.00105 0.00004 -0.00002 174 2PY -0.00229 -0.00054 -0.00062 -0.00002 0.00000 175 2PZ -0.00193 -0.00021 0.00004 0.00001 -0.00001 176 3S -0.00142 -0.00299 -0.00029 -0.00017 -0.00012 177 3PX -0.00187 -0.00112 -0.00131 -0.00003 -0.00021 178 3PY -0.00293 -0.00013 -0.00101 -0.00029 0.00002 179 3PZ -0.00029 -0.00088 0.00002 0.00027 -0.00010 180 4XX 0.00013 0.00000 0.00040 0.00000 0.00000 181 4YY -0.00063 0.00006 -0.00018 0.00000 0.00000 182 4ZZ 0.00064 -0.00006 -0.00004 0.00001 0.00000 183 4XY -0.00011 -0.00004 -0.00001 0.00000 0.00000 184 4XZ 0.00005 0.00001 0.00000 0.00001 0.00000 185 4YZ 0.00000 -0.00002 -0.00001 0.00001 0.00000 186 22 H 1S 0.00042 -0.00006 -0.00012 0.00000 0.00000 187 2S 0.00302 -0.00016 -0.00082 0.00010 0.00001 188 23 H 1S 0.00007 -0.00002 0.00008 0.00000 0.00000 189 2S 0.00002 0.00012 0.00049 -0.00005 0.00000 76 77 78 79 80 76 4ZZ 0.00208 77 4XY 0.00000 0.00123 78 4XZ 0.00000 0.00000 0.00184 79 4YZ 0.00000 0.00000 0.00000 0.00109 80 8 H 1S 0.00568 0.00000 0.00001 0.00241 0.21988 81 2S 0.00621 0.00000 0.00000 0.00049 0.11424 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00026 0.00000 0.00000 0.00000 -0.00010 84 2PX 0.00000 0.00074 0.00000 0.00000 0.00000 85 2PY -0.00072 0.00000 0.00000 0.00000 -0.00031 86 2PZ 0.00000 0.00000 0.00000 0.00107 -0.00009 87 3S -0.00153 0.00000 0.00000 0.00000 -0.00299 88 3PX 0.00000 0.00037 0.00000 0.00000 0.00000 89 3PY -0.00151 0.00000 0.00000 0.00000 -0.00292 90 3PZ 0.00000 0.00000 0.00000 0.00052 -0.00021 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY -0.00003 0.00000 0.00000 0.00000 0.00001 93 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00004 97 10 H 1S 0.00000 0.00000 0.00000 0.00004 -0.00001 98 2S 0.00008 0.00000 0.00000 0.00025 -0.00086 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S -0.00001 0.00004 0.00000 0.00002 -0.00001 102 2S -0.00023 0.00010 -0.00004 0.00007 -0.00067 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00002 0.00000 -0.00002 -0.00001 0.00000 109 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 110 3PY -0.00003 0.00000 -0.00001 0.00000 0.00000 111 3PZ 0.00001 -0.00001 -0.00002 -0.00003 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 0.00001 0.00000 0.00000 124 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00008 0.00000 0.00004 0.00000 0.00000 127 3S 0.00031 0.00000 0.00002 0.00000 0.00006 128 3PX 0.00001 0.00000 0.00000 0.00000 -0.00001 129 3PY 0.00000 -0.00001 0.00000 -0.00001 0.00001 130 3PZ 0.00099 0.00000 0.00002 0.00000 0.00027 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00005 0.00000 -0.00001 0.00000 0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00001 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00004 -0.00004 -0.00001 0.00000 0.00002 147 3PX 0.00003 0.00010 0.00000 0.00004 0.00001 148 3PY 0.00004 0.00011 -0.00001 0.00003 0.00003 149 3PZ -0.00001 0.00001 0.00001 -0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00001 -0.00003 -0.00005 -0.00001 0.00000 157 2S -0.00018 0.00066 0.00101 0.00016 -0.00008 158 2PX 0.00031 0.00082 0.00332 0.00033 0.00001 159 2PY 0.00001 0.00048 0.00035 0.00012 0.00000 160 2PZ 0.00003 0.00032 -0.00012 0.00000 -0.00028 161 3S -0.00118 0.00095 0.00110 0.00027 -0.00301 162 3PX 0.00164 0.00032 0.00172 0.00020 0.00089 163 3PY -0.00003 0.00111 0.00030 0.00026 -0.00001 164 3PZ -0.00112 0.00016 0.00069 0.00003 -0.00557 165 4XX 0.00003 0.00003 0.00006 0.00002 0.00002 166 4YY 0.00000 0.00002 0.00001 0.00001 0.00000 167 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00011 168 4XY -0.00001 -0.00002 0.00013 -0.00001 0.00000 169 4XZ 0.00000 0.00003 0.00000 0.00000 0.00009 170 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00002 0.00000 0.00001 0.00000 173 2PX 0.00002 0.00005 0.00002 0.00002 0.00000 174 2PY 0.00002 0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00001 0.00003 0.00001 0.00000 0.00000 176 3S 0.00020 0.00009 -0.00007 0.00003 0.00016 177 3PX 0.00035 0.00009 0.00005 0.00004 0.00019 178 3PY 0.00016 -0.00004 -0.00005 -0.00002 0.00022 179 3PZ -0.00005 0.00006 -0.00003 0.00001 -0.00001 180 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00013 -0.00001 -0.00007 0.00000 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 0.00000 0.00002 0.00000 0.00000 81 82 83 84 85 81 2S 0.15948 82 9 C 1S 0.00013 2.05255 83 2S -0.00185 -0.01300 0.32980 84 2PX -0.00002 0.00000 0.00000 0.33603 85 2PY -0.00474 0.00000 0.00000 0.00000 0.40749 86 2PZ -0.00138 0.00000 0.00000 0.00000 0.00000 87 3S -0.01100 -0.03625 0.23664 0.00000 0.00000 88 3PX -0.00004 0.00000 0.00000 0.06045 0.00000 89 3PY -0.00782 0.00000 0.00000 0.00000 0.09285 90 3PZ -0.00111 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00022 -0.00106 -0.00561 0.00000 0.00000 92 4YY -0.00025 -0.00117 -0.00391 0.00000 0.00000 93 4ZZ 0.00008 -0.00130 -0.00096 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00025 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00087 -0.00177 0.03025 0.00016 0.01662 98 2S -0.00361 -0.00124 0.01410 0.00021 0.01054 99 11 H 1S 0.00000 0.00000 -0.00010 -0.00019 -0.00024 100 2S -0.00013 0.00013 -0.00192 -0.00231 -0.00442 101 12 H 1S -0.00062 0.00000 0.00000 0.00000 0.00000 102 2S -0.00353 0.00000 0.00007 0.00002 0.00033 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00003 -0.00004 0.00000 105 2PX 0.00000 0.00000 -0.00004 -0.00002 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 107 2PZ 0.00000 0.00000 -0.00013 -0.00018 0.00000 108 3S 0.00010 0.00002 -0.00047 -0.00064 0.00000 109 3PX 0.00002 0.00004 -0.00039 -0.00003 0.00000 110 3PY -0.00002 0.00000 0.00000 0.00000 0.00017 111 3PZ -0.00007 0.00009 -0.00177 -0.00176 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00001 0.00002 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00001 0.00001 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00003 0.00001 -0.00030 -0.00003 -0.00003 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00001 0.00000 0.00009 0.00014 0.00001 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00007 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00033 0.00000 -0.00001 -0.00001 -0.00001 127 3S 0.00114 0.00001 -0.00038 -0.00028 -0.00026 128 3PX -0.00004 0.00000 -0.00005 0.00000 0.00000 129 3PY 0.00006 0.00000 -0.00004 -0.00011 0.00005 130 3PZ 0.00367 0.00002 -0.00026 -0.00023 -0.00036 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 -0.00001 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00023 0.00000 0.00007 0.00001 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00013 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 -0.00003 -0.00044 -0.00002 142 2S 0.00004 -0.00001 0.00048 0.00858 0.00069 143 2PX 0.00006 -0.00018 0.01066 0.03307 0.00457 144 2PY 0.00014 -0.00002 0.00127 0.00483 -0.00022 145 2PZ -0.00001 -0.00003 0.00219 0.00954 0.00074 146 3S 0.00053 0.00095 -0.00832 0.01259 -0.00222 147 3PX 0.00048 -0.00205 0.02155 0.03262 0.00661 148 3PY 0.00129 -0.00043 0.00401 0.00896 -0.00282 149 3PZ -0.00006 -0.00033 0.00390 0.01023 0.00104 150 4XX 0.00001 -0.00014 0.00204 0.00028 0.00082 151 4YY 0.00002 0.00000 0.00000 0.00047 0.00000 152 4ZZ -0.00002 0.00000 -0.00013 -0.00029 0.00016 153 4XY 0.00000 -0.00005 0.00064 0.00134 0.00036 154 4XZ 0.00000 -0.00007 0.00075 0.00074 0.00013 155 4YZ -0.00001 -0.00001 0.00012 0.00038 0.00012 156 20 O 1S 0.00014 0.00000 0.00000 0.00000 0.00000 157 2S -0.00212 0.00000 -0.00001 -0.00002 -0.00002 158 2PX 0.00013 0.00000 -0.00001 0.00002 -0.00010 159 2PY -0.00001 0.00000 -0.00007 -0.00007 -0.00021 160 2PZ -0.00576 0.00000 0.00000 0.00000 -0.00003 161 3S -0.01144 -0.00001 -0.00026 -0.00066 0.00103 162 3PX 0.00352 0.00001 -0.00053 0.00018 -0.00173 163 3PY 0.00003 0.00008 -0.00234 -0.00106 -0.00371 164 3PZ -0.02176 0.00000 -0.00009 0.00009 -0.00069 165 4XX -0.00003 0.00000 0.00000 0.00000 -0.00003 166 4YY 0.00001 0.00000 -0.00001 -0.00001 -0.00004 167 4ZZ 0.00067 0.00000 0.00000 0.00000 -0.00001 168 4XY 0.00001 0.00000 0.00001 0.00001 0.00008 169 4XZ 0.00011 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00002 0.00000 0.00000 0.00001 0.00002 171 21 C 1S -0.00001 0.00000 0.00000 0.00000 0.00000 172 2S 0.00021 0.00000 -0.00008 -0.00018 -0.00014 173 2PX 0.00022 0.00000 -0.00028 -0.00050 -0.00016 174 2PY 0.00019 0.00000 -0.00001 -0.00032 0.00001 175 2PZ 0.00029 0.00000 -0.00010 -0.00027 -0.00010 176 3S 0.00152 0.00007 -0.00069 -0.00164 -0.00130 177 3PX 0.00150 0.00018 -0.00221 -0.00130 -0.00115 178 3PY 0.00139 0.00001 -0.00016 -0.00201 0.00000 179 3PZ -0.00007 0.00007 -0.00085 -0.00184 -0.00069 180 4XX 0.00001 0.00000 0.00003 0.00012 -0.00001 181 4YY 0.00002 0.00000 -0.00001 -0.00005 0.00000 182 4ZZ -0.00005 0.00000 0.00000 0.00003 -0.00001 183 4XY 0.00001 0.00000 0.00001 0.00003 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 185 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 187 2S -0.00054 0.00000 0.00004 0.00004 0.00003 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00019 0.00000 0.00013 0.00054 0.00002 86 87 88 89 90 86 2PZ 0.40476 87 3S 0.00000 0.34396 88 3PX 0.00000 0.00000 0.05535 89 3PY 0.00000 0.00000 0.00000 0.08055 90 3PZ 0.08778 0.00000 0.00000 0.00000 0.06756 91 4XX 0.00000 -0.00747 0.00000 0.00000 0.00000 92 4YY 0.00000 -0.00211 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00180 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.08114 0.04233 -0.00023 0.00782 0.04272 98 2S 0.05164 0.02702 -0.00016 0.00757 0.03889 99 11 H 1S -0.00004 -0.00280 -0.00200 -0.00019 -0.00057 100 2S -0.00066 -0.01084 -0.00476 -0.00312 -0.00206 101 12 H 1S 0.00000 0.00008 0.00000 0.00021 0.00000 102 2S 0.00001 0.00148 0.00001 0.00285 0.00005 103 13 C 1S 0.00000 0.00004 0.00003 0.00000 0.00012 104 2S -0.00012 -0.00033 -0.00062 0.00000 -0.00094 105 2PX -0.00007 -0.00096 -0.00011 0.00000 -0.00098 106 2PY 0.00000 0.00000 0.00000 0.00006 0.00000 107 2PZ -0.00033 -0.00021 -0.00236 0.00001 0.00000 108 3S -0.00208 0.00107 -0.00118 0.00001 -0.00309 109 3PX 0.00028 -0.00224 0.00043 0.00001 -0.00061 110 3PY 0.00000 -0.00001 0.00000 0.00073 -0.00001 111 3PZ -0.00438 0.00054 -0.00240 0.00001 -0.00152 112 4XX 0.00000 0.00002 0.00004 0.00000 -0.00003 113 4YY 0.00000 -0.00006 -0.00003 0.00000 -0.00008 114 4ZZ 0.00003 0.00012 0.00005 0.00000 0.00021 115 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 116 4XZ 0.00005 0.00011 0.00002 0.00000 0.00018 117 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 118 14 H 1S -0.00001 -0.00043 -0.00003 -0.00004 -0.00086 119 2S -0.00107 -0.00290 -0.00002 -0.00004 -0.00429 120 15 H 1S 0.00000 0.00005 0.00013 0.00002 0.00006 121 2S 0.00022 0.00092 0.00142 0.00018 0.00116 122 16 C 1S 0.00000 0.00001 0.00000 0.00000 0.00001 123 2S 0.00000 -0.00041 -0.00002 -0.00008 -0.00042 124 2PX 0.00000 0.00012 0.00001 -0.00016 0.00014 125 2PY -0.00001 -0.00008 -0.00021 0.00003 0.00002 126 2PZ -0.00001 -0.00118 -0.00005 -0.00052 -0.00082 127 3S -0.00034 -0.00470 -0.00049 -0.00138 -0.00202 128 3PX -0.00009 0.00018 -0.00008 -0.00039 0.00019 129 3PY -0.00026 -0.00034 -0.00064 -0.00007 -0.00013 130 3PZ -0.00011 -0.00464 -0.00019 -0.00135 -0.00160 131 4XX 0.00000 0.00003 0.00001 0.00001 0.00003 132 4YY 0.00000 0.00001 -0.00001 0.00003 -0.00001 133 4ZZ 0.00000 -0.00004 0.00000 -0.00005 -0.00001 134 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00001 135 4XZ 0.00000 -0.00001 0.00000 0.00001 0.00000 136 4YZ 0.00000 0.00001 -0.00001 0.00001 0.00002 137 17 H 1S 0.00000 0.00007 0.00001 -0.00003 0.00008 138 2S 0.00008 0.00151 0.00004 -0.00008 0.00096 139 18 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 140 2S 0.00000 0.00009 -0.00008 0.00012 0.00004 141 19 O 1S -0.00013 0.00148 0.00012 -0.00014 0.00028 142 2S 0.00254 -0.02196 -0.00284 0.00162 -0.00332 143 2PX 0.01083 0.00914 0.00266 0.00102 0.00537 144 2PY 0.00104 0.00251 0.00059 0.00448 0.00039 145 2PZ -0.00008 -0.00024 0.01121 0.00037 0.00037 146 3S 0.00467 -0.07453 -0.00978 0.00052 -0.00792 147 3PX 0.01258 0.01575 0.00085 0.00144 0.00734 148 3PY 0.00212 0.00657 0.00152 0.01040 0.00085 149 3PZ -0.00447 -0.00269 0.01885 0.00065 0.00043 150 4XX 0.00123 0.00256 -0.00030 0.00039 0.00072 151 4YY 0.00010 0.00061 0.00050 -0.00014 0.00021 152 4ZZ -0.00008 0.00031 0.00026 0.00017 -0.00031 153 4XY 0.00049 0.00028 0.00004 0.00039 0.00009 154 4XZ 0.00006 0.00020 0.00005 0.00002 0.00024 155 4YZ -0.00001 0.00003 0.00015 0.00007 0.00001 156 20 O 1S 0.00000 -0.00008 0.00003 -0.00010 0.00000 157 2S -0.00001 0.00139 -0.00038 0.00111 0.00011 158 2PX 0.00000 -0.00031 0.00012 -0.00113 0.00026 159 2PY -0.00001 -0.00306 0.00066 -0.00405 0.00021 160 2PZ 0.00000 -0.00011 0.00013 -0.00044 0.00003 161 3S -0.00044 0.00854 -0.00303 0.01007 -0.00064 162 3PX -0.00008 -0.00158 0.00018 -0.00335 0.00072 163 3PY -0.00031 -0.01411 0.00187 -0.01162 0.00061 164 3PZ -0.00009 -0.00057 0.00048 -0.00160 0.00009 165 4XX 0.00000 0.00000 0.00002 -0.00026 0.00005 166 4YY 0.00000 -0.00039 0.00007 -0.00051 0.00004 167 4ZZ 0.00000 -0.00005 0.00001 -0.00015 0.00000 168 4XY 0.00000 -0.00001 0.00002 0.00006 0.00003 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00001 0.00002 0.00004 0.00001 171 21 C 1S 0.00000 0.00005 0.00009 0.00007 0.00003 172 2S -0.00007 -0.00058 -0.00088 -0.00115 -0.00001 173 2PX -0.00025 -0.00271 -0.00162 -0.00041 -0.00105 174 2PY -0.00016 0.00053 -0.00229 -0.00054 -0.00062 175 2PZ -0.00003 -0.00102 -0.00193 -0.00021 0.00004 176 3S -0.00085 0.00005 -0.00142 -0.00299 -0.00029 177 3PX -0.00139 -0.00510 -0.00187 -0.00112 -0.00131 178 3PY -0.00117 0.00083 -0.00293 -0.00013 -0.00101 179 3PZ 0.00001 -0.00241 -0.00029 -0.00089 0.00002 180 4XX 0.00006 0.00027 0.00013 0.00000 0.00040 181 4YY -0.00002 -0.00016 -0.00063 0.00006 -0.00018 182 4ZZ 0.00001 -0.00002 0.00064 -0.00006 -0.00004 183 4XY 0.00001 0.00004 -0.00011 -0.00004 -0.00001 184 4XZ 0.00001 -0.00008 0.00005 0.00001 0.00000 185 4YZ 0.00000 -0.00001 0.00000 -0.00002 -0.00001 186 22 H 1S 0.00000 0.00005 0.00042 -0.00006 -0.00012 187 2S 0.00027 -0.00021 0.00302 -0.00016 -0.00082 188 23 H 1S 0.00000 0.00012 0.00007 -0.00002 0.00008 189 2S 0.00006 0.00113 0.00002 0.00012 0.00049 91 92 93 94 95 91 4XX 0.00327 92 4YY -0.00030 0.00176 93 4ZZ -0.00042 -0.00011 0.00208 94 4XY 0.00000 0.00000 0.00000 0.00123 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00184 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00142 -0.00082 0.00568 0.00000 0.00001 98 2S -0.00399 -0.00127 0.00622 0.00000 0.00000 99 11 H 1S 0.00000 0.00005 -0.00001 0.00004 0.00000 100 2S -0.00019 0.00073 -0.00023 0.00010 -0.00004 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00001 0.00000 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00001 0.00000 0.00001 105 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ -0.00001 0.00000 0.00008 0.00000 0.00004 108 3S -0.00005 -0.00010 0.00031 0.00000 0.00002 109 3PX 0.00002 -0.00002 0.00001 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 111 3PZ -0.00050 -0.00009 0.00099 0.00000 0.00002 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00003 0.00002 0.00005 0.00000 -0.00001 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 0.00000 0.00002 0.00000 -0.00002 128 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 129 3PY -0.00002 0.00003 -0.00003 0.00000 -0.00001 130 3PZ 0.00004 -0.00004 0.00001 -0.00001 -0.00002 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S -0.00007 0.00000 0.00001 -0.00003 -0.00005 142 2S 0.00199 -0.00008 -0.00018 0.00066 0.00101 143 2PX 0.00056 -0.00043 0.00031 0.00082 0.00332 144 2PY 0.00092 0.00013 0.00001 0.00048 0.00035 145 2PZ 0.00327 -0.00012 0.00003 0.00032 -0.00012 146 3S 0.00392 0.00027 -0.00118 0.00095 0.00110 147 3PX 0.00007 -0.00175 0.00164 0.00032 0.00172 148 3PY 0.00157 -0.00035 -0.00003 0.00111 0.00030 149 3PZ 0.00512 -0.00056 -0.00112 0.00016 0.00069 150 4XX -0.00002 -0.00005 0.00003 0.00003 0.00006 151 4YY 0.00009 -0.00003 0.00000 0.00002 0.00001 152 4ZZ -0.00010 0.00000 0.00002 0.00000 0.00000 153 4XY 0.00003 0.00001 -0.00001 -0.00002 0.00013 154 4XZ 0.00008 -0.00002 0.00000 0.00003 0.00000 155 4YZ 0.00009 0.00000 0.00000 -0.00002 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00007 0.00007 0.00004 -0.00004 -0.00001 162 3PX 0.00000 0.00001 0.00003 0.00010 0.00000 163 3PY -0.00010 0.00013 0.00004 0.00011 -0.00001 164 3PZ 0.00002 0.00001 -0.00001 0.00001 0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00001 0.00001 0.00002 0.00000 173 2PX 0.00004 -0.00002 0.00002 0.00005 0.00002 174 2PY -0.00002 0.00000 0.00002 0.00001 0.00000 175 2PZ 0.00001 -0.00001 0.00001 0.00003 0.00001 176 3S -0.00017 -0.00012 0.00020 0.00009 -0.00007 177 3PX -0.00003 -0.00021 0.00035 0.00009 0.00005 178 3PY -0.00029 0.00002 0.00016 -0.00004 -0.00005 179 3PZ 0.00027 -0.00010 -0.00005 0.00006 -0.00003 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 184 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00010 0.00001 -0.00013 -0.00001 -0.00007 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00005 0.00000 0.00001 0.00000 0.00002 96 97 98 99 100 96 4YZ 0.00109 97 10 H 1S 0.00240 0.21988 98 2S 0.00049 0.11424 0.15949 99 11 H 1S 0.00002 -0.00001 -0.00062 0.21652 100 2S 0.00007 -0.00067 -0.00353 0.11510 0.16180 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00013 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00011 104 2S 0.00000 0.00000 0.00007 -0.00011 -0.00185 105 2PX 0.00000 0.00000 0.00002 0.00000 -0.00003 106 2PY 0.00000 0.00000 0.00001 -0.00026 -0.00413 107 2PZ 0.00000 0.00000 0.00033 -0.00020 -0.00334 108 3S 0.00000 0.00006 0.00114 -0.00327 -0.01194 109 3PX 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 110 3PY -0.00001 0.00001 0.00006 -0.00085 -0.00515 111 3PZ 0.00000 0.00027 0.00367 -0.00221 -0.00749 112 4XX 0.00000 0.00000 0.00000 0.00000 -0.00005 113 4YY 0.00000 0.00000 0.00000 0.00005 0.00065 114 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00038 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00005 0.00014 118 14 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00026 119 2S 0.00000 0.00001 0.00023 -0.00033 -0.00059 120 15 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00036 121 2S 0.00000 0.00000 -0.00013 -0.00044 -0.00162 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00007 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00030 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00005 127 3S -0.00001 0.00000 0.00010 0.00008 0.00120 128 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 129 3PY 0.00000 0.00000 -0.00002 0.00025 0.00295 130 3PZ -0.00003 0.00000 -0.00007 0.00001 0.00022 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 -0.00001 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 -0.00003 0.00000 -0.00013 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00001 0.00000 -0.00014 141 19 O 1S -0.00001 0.00000 0.00014 0.00000 -0.00001 142 2S 0.00016 -0.00008 -0.00212 0.00000 0.00013 143 2PX 0.00033 0.00001 0.00013 0.00000 -0.00016 144 2PY 0.00012 0.00000 -0.00001 0.00000 0.00012 145 2PZ 0.00000 -0.00028 -0.00576 0.00000 0.00000 146 3S 0.00027 -0.00301 -0.01144 -0.00001 0.00138 147 3PX 0.00020 0.00089 0.00352 -0.00012 -0.00100 148 3PY 0.00026 -0.00001 0.00003 -0.00003 0.00069 149 3PZ 0.00003 -0.00556 -0.02176 0.00000 0.00000 150 4XX 0.00002 0.00002 -0.00003 0.00000 -0.00005 151 4YY 0.00001 0.00000 0.00001 0.00000 -0.00001 152 4ZZ 0.00000 0.00011 0.00067 0.00000 -0.00001 153 4XY -0.00001 0.00000 0.00001 0.00000 0.00000 154 4XZ 0.00000 0.00009 0.00011 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00004 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00006 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00014 0.00000 0.00000 160 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 161 3S 0.00000 0.00002 0.00053 0.00000 0.00001 162 3PX 0.00004 0.00001 0.00048 0.00000 -0.00003 163 3PY 0.00003 0.00003 0.00129 0.00000 -0.00004 164 3PZ -0.00001 0.00000 -0.00006 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 167 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 172 2S 0.00001 0.00000 0.00021 0.00000 -0.00001 173 2PX 0.00002 0.00000 0.00022 0.00000 -0.00001 174 2PY 0.00000 0.00000 0.00019 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00029 0.00000 0.00000 176 3S 0.00003 0.00016 0.00153 0.00000 -0.00014 177 3PX 0.00004 0.00019 0.00150 0.00000 -0.00014 178 3PY -0.00002 0.00022 0.00139 0.00000 -0.00004 179 3PZ 0.00001 -0.00001 -0.00007 0.00000 -0.00001 180 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 182 4ZZ 0.00000 0.00000 -0.00005 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 187 2S 0.00000 -0.00001 -0.00054 0.00000 0.00007 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00019 0.00000 0.00000 101 102 103 104 105 101 12 H 1S 0.21653 102 2S 0.11510 0.16179 103 13 C 1S 0.00000 0.00000 2.05155 104 2S 0.00000 0.00007 -0.01179 0.30572 105 2PX 0.00000 0.00000 0.00000 0.00000 0.40965 106 2PY 0.00000 0.00030 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 108 3S 0.00008 0.00120 -0.03474 0.23413 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.10718 110 3PY 0.00025 0.00295 0.00000 0.00000 0.00000 111 3PZ 0.00001 0.00022 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00142 0.00027 0.00000 113 4YY 0.00000 0.00000 -0.00122 -0.00379 0.00000 114 4ZZ 0.00000 0.00000 -0.00127 -0.00277 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 -0.00162 0.02662 0.06789 119 2S 0.00000 -0.00013 -0.00046 0.00824 0.04339 120 15 H 1S 0.00000 0.00000 -0.00164 0.02752 0.05825 121 2S 0.00000 -0.00014 -0.00073 0.01166 0.03853 122 16 C 1S 0.00000 0.00011 0.00000 -0.00015 0.00000 123 2S -0.00011 -0.00185 -0.00015 0.00390 0.00000 124 2PX 0.00000 -0.00003 0.00000 0.00000 0.00006 125 2PY -0.00026 -0.00413 -0.00114 0.02374 0.00000 126 2PZ -0.00020 -0.00334 0.00000 0.00000 0.00000 127 3S -0.00327 -0.01193 0.00019 0.00319 0.00000 128 3PX -0.00001 -0.00003 0.00000 0.00000 -0.00062 129 3PY -0.00085 -0.00515 -0.00140 0.01955 0.00000 130 3PZ -0.00221 -0.00749 0.00000 0.00000 0.00000 131 4XX 0.00000 -0.00005 0.00000 -0.00027 0.00000 132 4YY 0.00005 0.00065 -0.00012 0.00264 0.00000 133 4ZZ -0.00001 -0.00038 0.00000 -0.00023 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00121 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00005 0.00014 0.00000 0.00000 0.00000 137 17 H 1S -0.00001 -0.00026 0.00000 -0.00013 -0.00011 138 2S -0.00033 -0.00060 0.00014 -0.00227 -0.00164 139 18 H 1S -0.00001 -0.00036 0.00000 -0.00011 -0.00010 140 2S -0.00044 -0.00162 0.00011 -0.00193 -0.00157 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00001 0.00000 -0.00003 -0.00009 147 3PX 0.00000 -0.00003 0.00000 -0.00016 -0.00013 148 3PY 0.00000 -0.00004 0.00000 -0.00001 0.00000 149 3PZ 0.00000 0.00000 0.00000 -0.00008 -0.00020 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 157 2S 0.00000 0.00013 0.00000 0.00000 0.00000 158 2PX 0.00000 -0.00016 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00012 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00001 0.00138 0.00000 0.00000 0.00000 162 3PX -0.00012 -0.00100 0.00000 0.00001 0.00000 163 3PY -0.00003 0.00069 0.00000 0.00000 -0.00001 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 165 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 166 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 167 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 173 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00014 0.00000 -0.00002 -0.00015 177 3PX 0.00000 -0.00014 0.00000 0.00003 0.00015 178 3PY 0.00000 -0.00004 0.00000 0.00001 0.00003 179 3PZ 0.00000 -0.00001 0.00000 -0.00003 -0.00021 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00007 0.00000 0.00001 0.00023 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2PY 0.38291 107 2PZ 0.00000 0.38425 108 3S 0.00000 0.00000 0.30988 109 3PX 0.00000 0.00000 0.00000 0.08761 110 3PY 0.09918 0.00000 0.00000 0.00000 0.08594 111 3PZ 0.00000 0.10489 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00031 0.00000 0.00000 113 4YY 0.00000 0.00000 -0.00300 0.00000 0.00000 114 4ZZ 0.00000 0.00000 -0.00130 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.01165 0.01668 0.03376 0.04487 0.00740 119 2S 0.00707 0.01102 0.00498 0.04301 0.00585 120 15 H 1S 0.01128 0.02659 0.03159 0.03747 0.00784 121 2S 0.00702 0.01757 0.00559 0.03850 0.00729 122 16 C 1S -0.00114 0.00000 0.00019 0.00000 -0.00140 123 2S 0.02375 0.00000 0.00319 0.00000 0.01956 124 2PX 0.00000 0.00000 0.00000 -0.00062 0.00000 125 2PY 0.07979 0.00000 0.02898 0.00000 0.03415 126 2PZ 0.00000 0.00096 0.00000 0.00000 0.00000 127 3S 0.02898 0.00000 -0.00367 0.00000 0.01988 128 3PX 0.00000 0.00000 0.00000 -0.00173 0.00000 129 3PY 0.03415 0.00000 0.01988 0.00000 0.01441 130 3PZ 0.00000 -0.00070 0.00000 0.00000 0.00000 131 4XX -0.00062 0.00000 -0.00119 0.00000 -0.00119 132 4YY 0.00267 0.00000 0.00383 0.00000 0.00192 133 4ZZ -0.00070 0.00000 -0.00107 0.00000 -0.00172 134 4XY 0.00000 0.00000 0.00000 0.00078 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00109 0.00000 0.00000 0.00000 137 17 H 1S -0.00033 -0.00001 -0.00225 -0.00082 -0.00266 138 2S -0.00474 -0.00008 -0.00792 -0.00305 -0.00848 139 18 H 1S -0.00033 -0.00005 -0.00158 -0.00070 -0.00246 140 2S -0.00485 -0.00044 -0.00524 -0.00286 -0.00788 141 19 O 1S 0.00000 0.00000 0.00001 0.00001 0.00000 142 2S 0.00000 0.00000 -0.00015 -0.00014 -0.00001 143 2PX 0.00000 0.00000 -0.00001 -0.00006 -0.00007 144 2PY 0.00000 0.00000 0.00004 0.00006 -0.00002 145 2PZ 0.00000 0.00000 0.00000 -0.00023 -0.00009 146 3S 0.00000 -0.00013 -0.00149 -0.00094 -0.00002 147 3PX -0.00001 -0.00023 0.00011 -0.00023 -0.00035 148 3PY -0.00001 -0.00002 0.00025 0.00023 -0.00017 149 3PZ -0.00001 0.00004 0.00008 -0.00115 -0.00046 150 4XX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 151 4YY 0.00000 0.00000 0.00002 0.00001 0.00000 152 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 154 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00001 0.00001 0.00001 158 2PX 0.00000 0.00000 0.00003 0.00000 -0.00002 159 2PY 0.00000 0.00000 0.00000 -0.00003 -0.00001 160 2PZ 0.00000 0.00000 0.00000 0.00003 -0.00002 161 3S 0.00000 0.00001 0.00018 0.00005 -0.00001 162 3PX -0.00001 0.00002 0.00043 0.00000 -0.00031 163 3PY 0.00000 0.00001 0.00008 -0.00028 -0.00005 164 3PZ 0.00000 0.00000 0.00008 0.00024 -0.00015 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 -0.00008 0.00001 173 2PX 0.00000 0.00000 0.00004 -0.00007 -0.00001 174 2PY 0.00000 0.00000 0.00003 0.00000 -0.00001 175 2PZ 0.00000 0.00000 -0.00008 -0.00012 0.00002 176 3S -0.00001 0.00003 0.00010 -0.00071 -0.00002 177 3PX 0.00002 0.00003 0.00066 0.00048 0.00007 178 3PY 0.00000 0.00001 0.00016 0.00002 -0.00003 179 3PZ 0.00001 0.00000 -0.00023 -0.00065 0.00011 180 4XX 0.00000 0.00000 0.00001 0.00002 0.00001 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 -0.00017 -0.00019 0.00001 187 2S 0.00000 0.00000 -0.00133 0.00055 -0.00011 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00003 0.00007 0.00001 111 112 113 114 115 111 3PZ 0.09998 112 4XX 0.00000 0.00113 113 4YY 0.00000 -0.00014 0.00126 114 4ZZ 0.00000 -0.00002 -0.00011 0.00093 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00089 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.01207 0.00315 -0.00086 -0.00063 0.00152 119 2S 0.01041 0.00324 -0.00139 -0.00104 0.00035 120 15 H 1S 0.01814 0.00202 -0.00082 -0.00020 0.00126 121 2S 0.01814 0.00214 -0.00137 -0.00004 0.00030 122 16 C 1S 0.00000 0.00000 -0.00012 0.00000 0.00000 123 2S 0.00000 -0.00027 0.00265 -0.00023 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00121 125 2PY 0.00000 -0.00062 0.00267 -0.00070 0.00000 126 2PZ -0.00070 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00119 0.00383 -0.00107 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00078 129 3PY 0.00000 -0.00119 0.00192 -0.00172 0.00000 130 3PZ -0.00426 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00001 -0.00001 0.00000 0.00000 132 4YY 0.00000 -0.00001 -0.00002 -0.00002 0.00000 133 4ZZ 0.00000 0.00000 -0.00002 0.00001 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 -0.00016 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00075 0.00000 0.00000 0.00000 0.00000 137 17 H 1S -0.00026 0.00000 0.00002 0.00000 0.00005 138 2S -0.00010 0.00006 -0.00014 0.00015 0.00025 139 18 H 1S -0.00059 0.00000 0.00002 0.00000 0.00005 140 2S -0.00114 0.00007 -0.00009 0.00013 0.00024 141 19 O 1S 0.00001 0.00000 0.00000 0.00000 0.00000 142 2S -0.00009 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00038 0.00000 0.00000 0.00000 0.00000 144 2PY -0.00003 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00052 0.00000 0.00000 0.00000 0.00000 146 3S -0.00126 0.00001 0.00000 -0.00001 0.00000 147 3PX 0.00212 0.00002 0.00000 -0.00002 0.00000 148 3PY -0.00024 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00220 0.00001 0.00000 -0.00001 0.00000 150 4XX 0.00002 0.00000 0.00000 0.00000 0.00000 151 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00004 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 160 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 161 3S 0.00028 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00013 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00033 0.00000 0.00000 0.00000 0.00000 164 3PZ -0.00010 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00004 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00007 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00027 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00041 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00018 0.00000 0.00000 0.00000 0.00000 179 3PZ -0.00009 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00001 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00003 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4XZ 0.00132 117 4YZ 0.00000 0.00084 118 14 H 1S 0.00210 0.00042 0.21376 119 2S 0.00052 0.00008 0.10990 0.15913 120 15 H 1S 0.00282 0.00064 -0.00048 -0.00731 0.21436 121 2S 0.00065 0.00013 -0.00727 -0.02043 0.11255 122 16 C 1S 0.00000 0.00000 0.00000 0.00014 0.00000 123 2S 0.00000 0.00000 -0.00013 -0.00227 -0.00011 124 2PX 0.00000 0.00000 -0.00011 -0.00164 -0.00010 125 2PY 0.00000 0.00000 -0.00033 -0.00474 -0.00033 126 2PZ 0.00000 0.00109 -0.00001 -0.00008 -0.00005 127 3S 0.00000 0.00000 -0.00225 -0.00791 -0.00158 128 3PX 0.00000 0.00000 -0.00082 -0.00305 -0.00070 129 3PY 0.00000 0.00000 -0.00266 -0.00848 -0.00246 130 3PZ 0.00000 0.00075 -0.00026 -0.00010 -0.00058 131 4XX 0.00000 0.00000 0.00000 0.00006 0.00000 132 4YY 0.00000 0.00000 0.00002 -0.00014 0.00002 133 4ZZ 0.00000 0.00000 0.00000 0.00015 0.00000 134 4XY 0.00000 0.00000 0.00005 0.00025 0.00005 135 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 136 4YZ 0.00000 -0.00011 0.00001 0.00005 0.00002 137 17 H 1S 0.00000 0.00001 -0.00003 -0.00157 0.00000 138 2S -0.00002 0.00005 -0.00157 -0.00772 0.00036 139 18 H 1S 0.00000 0.00002 0.00000 0.00036 -0.00004 140 2S -0.00003 0.00009 0.00038 0.00360 -0.00176 141 19 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 142 2S 0.00000 0.00000 0.00000 0.00011 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00032 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00097 0.00000 146 3S 0.00000 0.00000 0.00001 0.00157 0.00000 147 3PX 0.00000 0.00000 0.00003 0.00228 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 149 3PZ 0.00000 0.00000 -0.00020 0.00524 0.00000 150 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 151 4YY 0.00000 0.00000 0.00000 -0.00007 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00003 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 160 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 161 3S 0.00000 0.00000 0.00000 -0.00005 0.00000 162 3PX 0.00000 0.00000 0.00000 -0.00024 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00013 0.00000 164 3PZ 0.00000 0.00000 0.00000 -0.00022 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 -0.00011 0.00000 173 2PX 0.00000 0.00000 0.00000 -0.00011 0.00000 174 2PY 0.00000 0.00000 0.00000 -0.00008 0.00000 175 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 176 3S 0.00000 0.00000 -0.00015 -0.00086 0.00000 177 3PX 0.00000 0.00000 0.00011 0.00032 0.00000 178 3PY 0.00000 0.00000 0.00003 0.00043 0.00000 179 3PZ 0.00000 0.00000 -0.00029 -0.00020 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00002 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 182 4ZZ 0.00000 0.00000 0.00000 -0.00003 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 186 22 H 1S 0.00000 0.00000 -0.00001 -0.00019 0.00000 187 2S 0.00000 0.00000 0.00048 -0.00016 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00014 0.00000 121 122 123 124 125 121 2S 0.15412 122 16 C 1S 0.00011 2.05155 123 2S -0.00193 -0.01179 0.30572 124 2PX -0.00157 0.00000 0.00000 0.40965 125 2PY -0.00485 0.00000 0.00000 0.00000 0.38291 126 2PZ -0.00044 0.00000 0.00000 0.00000 0.00000 127 3S -0.00524 -0.03474 0.23412 0.00000 0.00000 128 3PX -0.00286 0.00000 0.00000 0.10717 0.00000 129 3PY -0.00789 0.00000 0.00000 0.00000 0.09918 130 3PZ -0.00114 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00007 -0.00142 0.00027 0.00000 0.00000 132 4YY -0.00009 -0.00122 -0.00379 0.00000 0.00000 133 4ZZ 0.00013 -0.00127 -0.00277 0.00000 0.00000 134 4XY 0.00024 0.00000 0.00000 0.00000 0.00000 135 4XZ -0.00003 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00009 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00038 -0.00162 0.02662 0.06786 0.01167 138 2S 0.00360 -0.00046 0.00824 0.04337 0.00708 139 18 H 1S -0.00176 -0.00164 0.02752 0.05828 0.01126 140 2S -0.00777 -0.00073 0.01166 0.03855 0.00701 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 146 3S 0.00003 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00007 0.00000 0.00001 0.00000 -0.00001 148 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 149 3PZ 0.00007 0.00000 0.00000 0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 -0.00003 -0.00009 0.00000 162 3PX -0.00001 0.00000 -0.00016 -0.00013 -0.00001 163 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00001 164 3PZ -0.00001 0.00000 -0.00008 -0.00020 -0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00003 0.00000 -0.00002 -0.00015 -0.00001 177 3PX -0.00002 0.00000 0.00003 0.00015 0.00002 178 3PY -0.00001 0.00000 0.00001 0.00003 0.00000 179 3PZ 0.00002 0.00000 -0.00003 -0.00021 0.00001 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00001 0.00023 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 2PZ 0.38423 127 3S 0.00000 0.30983 128 3PX 0.00000 0.00000 0.08761 129 3PY 0.00000 0.00000 0.00000 0.08595 130 3PZ 0.10488 0.00000 0.00000 0.00000 0.09998 131 4XX 0.00000 0.00031 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00300 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00130 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.01669 0.03375 0.04485 0.00741 0.01208 138 2S 0.01102 0.00498 0.04300 0.00586 0.01042 139 18 H 1S 0.02658 0.03159 0.03749 0.00783 0.01813 140 2S 0.01756 0.00559 0.03852 0.00728 0.01813 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 0.00001 0.00001 0.00001 143 2PX 0.00000 0.00003 0.00000 -0.00002 0.00001 144 2PY 0.00000 0.00000 -0.00003 -0.00001 0.00003 145 2PZ 0.00000 0.00000 0.00002 -0.00002 -0.00002 146 3S 0.00001 0.00018 0.00005 -0.00001 0.00028 147 3PX 0.00002 0.00043 0.00000 -0.00031 0.00013 148 3PY 0.00001 0.00008 -0.00028 -0.00005 0.00033 149 3PZ 0.00000 0.00008 0.00024 -0.00015 -0.00010 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00001 0.00001 0.00000 0.00001 157 2S 0.00000 -0.00016 -0.00014 -0.00001 -0.00009 158 2PX 0.00000 -0.00001 -0.00006 -0.00007 0.00038 159 2PY 0.00000 0.00004 0.00006 -0.00002 -0.00003 160 2PZ 0.00000 0.00000 -0.00023 -0.00009 0.00052 161 3S -0.00013 -0.00149 -0.00093 -0.00002 -0.00126 162 3PX -0.00023 0.00011 -0.00023 -0.00035 0.00212 163 3PY -0.00002 0.00025 0.00023 -0.00017 -0.00024 164 3PZ 0.00004 0.00008 -0.00115 -0.00046 0.00220 165 4XX 0.00000 -0.00001 -0.00001 -0.00001 0.00002 166 4YY 0.00000 0.00002 0.00001 0.00000 -0.00001 167 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00004 168 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 169 4XZ 0.00000 0.00000 0.00002 0.00000 0.00001 170 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00008 0.00001 0.00004 173 2PX 0.00000 0.00004 -0.00007 -0.00001 0.00007 174 2PY 0.00000 0.00003 0.00000 -0.00001 0.00003 175 2PZ 0.00000 -0.00008 -0.00012 0.00002 0.00000 176 3S 0.00003 0.00010 -0.00071 -0.00002 0.00026 177 3PX 0.00003 0.00066 0.00048 0.00007 0.00041 178 3PY 0.00001 0.00016 0.00002 -0.00003 0.00018 179 3PZ 0.00000 -0.00023 -0.00065 0.00011 -0.00009 180 4XX 0.00000 0.00001 0.00002 0.00001 0.00001 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 -0.00001 -0.00001 0.00000 -0.00001 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 -0.00017 -0.00018 0.00001 0.00000 187 2S 0.00000 -0.00133 0.00055 -0.00011 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00003 0.00007 0.00001 0.00003 131 132 133 134 135 131 4XX 0.00113 132 4YY -0.00014 0.00126 133 4ZZ -0.00002 -0.00011 0.00093 134 4XY 0.00000 0.00000 0.00000 0.00089 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00132 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00314 -0.00086 -0.00063 0.00152 0.00210 138 2S 0.00324 -0.00139 -0.00104 0.00035 0.00052 139 18 H 1S 0.00202 -0.00082 -0.00020 0.00126 0.00282 140 2S 0.00215 -0.00137 -0.00004 0.00030 0.00065 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00001 0.00000 -0.00001 0.00000 0.00000 162 3PX 0.00002 0.00000 -0.00002 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00001 0.00000 -0.00001 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 4YZ 0.00084 137 17 H 1S 0.00042 0.21376 138 2S 0.00008 0.10990 0.15912 139 18 H 1S 0.00064 -0.00048 -0.00731 0.21436 140 2S 0.00013 -0.00727 -0.02043 0.11255 0.15413 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 145 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 146 3S 0.00000 0.00000 -0.00005 0.00000 0.00000 147 3PX 0.00000 0.00000 -0.00024 0.00000 -0.00001 148 3PY 0.00000 0.00000 0.00013 0.00000 0.00000 149 3PZ 0.00000 0.00000 -0.00022 0.00000 -0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 157 2S 0.00000 0.00000 0.00011 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00032 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00096 0.00000 0.00001 161 3S 0.00000 0.00001 0.00157 0.00000 0.00003 162 3PX 0.00000 0.00003 0.00228 0.00000 0.00007 163 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 164 3PZ 0.00000 -0.00020 0.00524 0.00000 0.00007 165 4XX 0.00000 0.00000 -0.00002 0.00000 0.00000 166 4YY 0.00000 0.00000 -0.00007 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00003 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00003 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00011 0.00000 0.00000 173 2PX 0.00000 0.00000 -0.00011 0.00000 0.00000 174 2PY 0.00000 0.00000 -0.00008 0.00000 0.00000 175 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 176 3S 0.00000 -0.00015 -0.00086 0.00000 0.00003 177 3PX 0.00000 0.00011 0.00032 0.00000 -0.00002 178 3PY 0.00000 0.00003 0.00043 0.00000 -0.00001 179 3PZ 0.00000 -0.00029 -0.00020 0.00000 0.00002 180 4XX 0.00000 0.00000 0.00002 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 182 4ZZ 0.00000 0.00000 -0.00003 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 -0.00019 0.00000 0.00000 187 2S 0.00000 0.00048 -0.00016 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00013 0.00000 0.00000 141 142 143 144 145 141 19 O 1S 2.07631 142 2S -0.04150 0.49822 143 2PX 0.00000 0.00000 0.60903 144 2PY 0.00000 0.00000 0.00000 0.65547 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.75665 146 3S -0.04247 0.46253 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.18936 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.21384 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.25693 150 4XX -0.00053 -0.00084 0.00000 0.00000 0.00000 151 4YY -0.00041 -0.00479 0.00000 0.00000 0.00000 152 4ZZ -0.00041 -0.00487 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 -0.00001 0.00000 -0.00008 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00002 0.00038 0.00000 -0.00111 0.00000 162 3PX 0.00000 0.00000 -0.00013 0.00000 0.00000 163 3PY 0.00002 -0.00063 0.00000 -0.00603 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 -0.00001 -0.00004 -0.00019 -0.00004 172 2S -0.00001 0.00007 0.00229 0.01170 0.00227 173 2PX -0.00012 0.00255 0.00006 0.01140 0.00203 174 2PY -0.00038 0.00765 0.00946 0.02232 0.00991 175 2PZ -0.00010 0.00197 0.00198 0.00994 -0.00015 176 3S 0.00104 -0.01577 0.00136 0.00991 0.00209 177 3PX 0.00014 -0.00160 -0.00035 0.00496 0.00193 178 3PY -0.00015 0.00057 0.00427 0.00077 0.00593 179 3PZ 0.00009 -0.00095 0.00230 0.00424 0.00334 180 4XX 0.00001 -0.00028 -0.00001 0.00012 0.00031 181 4YY -0.00007 0.00184 0.00141 -0.00042 0.00154 182 4ZZ 0.00001 -0.00018 0.00020 0.00001 0.00006 183 4XY -0.00004 0.00090 -0.00010 0.00221 0.00135 184 4XZ -0.00001 0.00021 0.00001 0.00089 -0.00002 185 4YZ -0.00005 0.00104 0.00128 0.00221 -0.00011 186 22 H 1S 0.00000 -0.00004 0.00001 -0.00003 -0.00025 187 2S 0.00003 -0.00039 0.00075 -0.00090 -0.00811 188 23 H 1S 0.00000 -0.00006 -0.00021 -0.00004 0.00002 189 2S 0.00008 -0.00135 -0.00468 -0.00122 0.00058 146 147 148 149 150 146 3S 0.79712 147 3PX 0.00000 0.24481 148 3PY 0.00000 0.00000 0.28027 149 3PZ 0.00000 0.00000 0.00000 0.35362 150 4XX -0.00223 0.00000 0.00000 0.00000 0.00103 151 4YY -0.01349 0.00000 0.00000 0.00000 -0.00007 152 4ZZ -0.00740 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S -0.00002 0.00000 0.00002 0.00000 0.00000 157 2S 0.00038 0.00000 -0.00063 0.00000 0.00000 158 2PX 0.00000 -0.00013 0.00000 0.00000 0.00000 159 2PY -0.00111 0.00000 -0.00603 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 161 3S 0.00686 0.00000 -0.00541 0.00000 -0.00003 162 3PX 0.00000 -0.00116 0.00000 0.00000 0.00000 163 3PY -0.00540 0.00000 -0.02546 0.00000 -0.00009 164 3PZ 0.00000 0.00000 0.00000 0.00034 0.00000 165 4XX -0.00003 0.00000 -0.00009 0.00000 0.00000 166 4YY -0.00030 0.00000 0.00005 0.00000 0.00000 167 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 168 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 171 21 C 1S 0.00096 -0.00026 -0.00279 -0.00034 0.00000 172 2S -0.01535 0.00275 0.02830 0.00333 -0.00005 173 2PX 0.00266 -0.00323 0.01568 0.00149 -0.00011 174 2PY 0.00706 0.00884 0.01990 0.01211 -0.00039 175 2PZ 0.00245 0.00126 0.01436 -0.00452 -0.00001 176 3S -0.06231 0.00050 0.02220 0.00281 0.00015 177 3PX -0.00517 -0.00035 0.00786 0.00280 -0.00037 178 3PY -0.00340 0.00474 -0.00002 0.00941 -0.00033 179 3PZ -0.00442 0.00367 0.00688 0.00999 -0.00018 180 4XX -0.00152 -0.00101 0.00058 0.00126 0.00003 181 4YY 0.00593 0.00185 -0.00081 0.00242 -0.00012 182 4ZZ -0.00139 0.00098 0.00005 -0.00133 -0.00002 183 4XY 0.00067 0.00046 0.00097 0.00095 0.00000 184 4XZ 0.00011 -0.00003 0.00060 0.00013 0.00000 185 4YZ 0.00089 0.00089 0.00100 0.00082 -0.00004 186 22 H 1S -0.00170 0.00049 -0.00064 -0.00625 -0.00001 187 2S -0.00401 0.00366 -0.00315 -0.03231 -0.00025 188 23 H 1S -0.00188 -0.00455 -0.00044 0.00052 0.00011 189 2S -0.00338 -0.01754 -0.00322 0.00265 0.00082 151 152 153 154 155 151 4YY 0.00273 152 4ZZ -0.00001 0.00069 153 4XY 0.00000 0.00000 0.00143 154 4XZ 0.00000 0.00000 0.00000 0.00049 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00128 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00030 0.00001 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 163 3PY 0.00005 -0.00002 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S -0.00014 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00259 0.00003 0.00068 0.00012 0.00083 173 2PX 0.00182 0.00008 0.00002 0.00001 0.00054 174 2PY 0.00164 -0.00001 0.00025 0.00012 0.00082 175 2PZ 0.00158 -0.00006 0.00033 0.00002 0.00003 176 3S 0.00286 0.00055 0.00024 0.00002 0.00031 177 3PX 0.00095 0.00013 0.00014 0.00006 0.00012 178 3PY 0.00020 0.00038 0.00004 -0.00001 0.00006 179 3PZ 0.00089 -0.00016 0.00010 0.00002 0.00025 180 4XX 0.00000 -0.00003 0.00000 0.00000 0.00001 181 4YY -0.00006 -0.00005 0.00009 -0.00004 0.00009 182 4ZZ 0.00002 0.00002 0.00000 0.00000 0.00000 183 4XY 0.00012 -0.00002 -0.00001 0.00000 0.00011 184 4XZ 0.00013 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00015 0.00000 0.00005 0.00000 0.00000 186 22 H 1S 0.00000 0.00007 0.00000 0.00001 0.00002 187 2S -0.00011 0.00061 0.00001 0.00006 -0.00019 188 23 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 189 2S -0.00031 -0.00023 -0.00003 0.00000 0.00001 156 157 158 159 160 156 20 O 1S 2.07631 157 2S -0.04150 0.49822 158 2PX 0.00000 0.00000 0.60904 159 2PY 0.00000 0.00000 0.00000 0.65545 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.75666 161 3S -0.04247 0.46253 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.18937 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.21383 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.25693 165 4XX -0.00053 -0.00084 0.00000 0.00000 0.00000 166 4YY -0.00041 -0.00479 0.00000 0.00000 0.00000 167 4ZZ -0.00041 -0.00487 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 -0.00001 -0.00004 -0.00019 -0.00004 172 2S -0.00001 0.00007 0.00229 0.01170 0.00227 173 2PX -0.00012 0.00255 0.00006 0.01140 0.00203 174 2PY -0.00038 0.00765 0.00946 0.02232 0.00990 175 2PZ -0.00010 0.00197 0.00198 0.00993 -0.00015 176 3S 0.00104 -0.01577 0.00136 0.00991 0.00209 177 3PX 0.00014 -0.00160 -0.00035 0.00496 0.00193 178 3PY -0.00015 0.00057 0.00427 0.00077 0.00593 179 3PZ 0.00009 -0.00095 0.00230 0.00424 0.00334 180 4XX 0.00001 -0.00028 -0.00001 0.00012 0.00031 181 4YY -0.00007 0.00184 0.00141 -0.00042 0.00153 182 4ZZ 0.00001 -0.00018 0.00020 0.00001 0.00006 183 4XY -0.00004 0.00090 -0.00010 0.00222 0.00135 184 4XZ -0.00001 0.00021 0.00001 0.00089 -0.00002 185 4YZ -0.00005 0.00104 0.00128 0.00221 -0.00011 186 22 H 1S 0.00000 -0.00004 0.00001 -0.00003 -0.00025 187 2S 0.00003 -0.00039 0.00075 -0.00091 -0.00811 188 23 H 1S 0.00000 -0.00006 -0.00021 -0.00004 0.00002 189 2S 0.00008 -0.00135 -0.00468 -0.00122 0.00058 161 162 163 164 165 161 3S 0.79712 162 3PX 0.00000 0.24483 163 3PY 0.00000 0.00000 0.28025 164 3PZ 0.00000 0.00000 0.00000 0.35362 165 4XX -0.00223 0.00000 0.00000 0.00000 0.00103 166 4YY -0.01349 0.00000 0.00000 0.00000 -0.00007 167 4ZZ -0.00740 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00096 -0.00026 -0.00279 -0.00034 0.00000 172 2S -0.01535 0.00275 0.02830 0.00333 -0.00005 173 2PX 0.00266 -0.00323 0.01568 0.00149 -0.00011 174 2PY 0.00706 0.00884 0.01991 0.01210 -0.00039 175 2PZ 0.00245 0.00126 0.01435 -0.00452 -0.00001 176 3S -0.06231 0.00050 0.02220 0.00280 0.00015 177 3PX -0.00517 -0.00035 0.00786 0.00280 -0.00037 178 3PY -0.00341 0.00474 -0.00002 0.00940 -0.00033 179 3PZ -0.00442 0.00367 0.00688 0.00999 -0.00018 180 4XX -0.00152 -0.00101 0.00058 0.00126 0.00003 181 4YY 0.00593 0.00185 -0.00081 0.00242 -0.00012 182 4ZZ -0.00139 0.00098 0.00005 -0.00133 -0.00002 183 4XY 0.00067 0.00046 0.00097 0.00095 0.00000 184 4XZ 0.00011 -0.00003 0.00060 0.00013 0.00000 185 4YZ 0.00089 0.00089 0.00100 0.00082 -0.00004 186 22 H 1S -0.00170 0.00049 -0.00064 -0.00624 -0.00001 187 2S -0.00402 0.00366 -0.00316 -0.03230 -0.00025 188 23 H 1S -0.00188 -0.00455 -0.00044 0.00051 0.00011 189 2S -0.00337 -0.01755 -0.00322 0.00264 0.00082 166 167 168 169 170 166 4YY 0.00273 167 4ZZ -0.00001 0.00069 168 4XY 0.00000 0.00000 0.00143 169 4XZ 0.00000 0.00000 0.00000 0.00049 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00128 171 21 C 1S -0.00014 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00259 0.00003 0.00068 0.00012 0.00083 173 2PX 0.00183 0.00008 0.00002 0.00001 0.00054 174 2PY 0.00164 -0.00001 0.00025 0.00012 0.00082 175 2PZ 0.00158 -0.00006 0.00033 0.00002 0.00003 176 3S 0.00286 0.00055 0.00024 0.00002 0.00031 177 3PX 0.00095 0.00013 0.00014 0.00006 0.00012 178 3PY 0.00020 0.00038 0.00004 -0.00001 0.00006 179 3PZ 0.00089 -0.00016 0.00010 0.00002 0.00025 180 4XX 0.00000 -0.00003 0.00000 0.00000 0.00001 181 4YY -0.00006 -0.00005 0.00009 -0.00004 0.00009 182 4ZZ 0.00002 0.00002 0.00000 0.00000 0.00000 183 4XY 0.00012 -0.00002 -0.00001 0.00000 0.00011 184 4XZ 0.00013 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00015 0.00000 0.00005 0.00000 0.00000 186 22 H 1S 0.00000 0.00007 0.00000 0.00001 0.00002 187 2S -0.00011 0.00061 0.00001 0.00006 -0.00019 188 23 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 189 2S -0.00031 -0.00023 -0.00003 0.00000 0.00001 171 172 173 174 175 171 21 C 1S 2.05011 172 2S -0.01437 0.34382 173 2PX 0.00000 0.00000 0.41776 174 2PY 0.00000 0.00000 0.00000 0.29227 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42095 176 3S -0.02830 0.21409 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08913 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04384 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07682 180 4XX -0.00140 0.00026 0.00000 0.00000 0.00000 181 4YY -0.00102 -0.00768 0.00000 0.00000 0.00000 182 4ZZ -0.00139 -0.00012 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00190 0.03324 0.00326 0.00000 0.09656 187 2S -0.00095 0.01522 0.00269 0.00000 0.06040 188 23 H 1S -0.00190 0.03402 0.09213 0.00000 0.00886 189 2S -0.00136 0.01967 0.05404 0.00000 0.00624 176 177 178 179 180 176 3S 0.23603 177 3PX 0.00000 0.06441 178 3PY 0.00000 0.00000 0.03168 179 3PZ 0.00000 0.00000 0.00000 0.06025 180 4XX 0.00138 0.00000 0.00000 0.00000 0.00297 181 4YY -0.00777 0.00000 0.00000 0.00000 -0.00035 182 4ZZ 0.00165 0.00000 0.00000 0.00000 -0.00051 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04257 0.00096 0.00000 0.03934 -0.00139 187 2S 0.02350 0.00077 0.00000 0.02383 -0.00544 188 23 H 1S 0.03968 0.04724 0.00000 0.00080 0.00789 189 2S 0.02549 0.03974 0.00000 -0.00022 0.00795 181 182 183 184 185 181 4YY 0.00349 182 4ZZ -0.00049 0.00343 183 4XY 0.00000 0.00000 0.00247 184 4XZ 0.00000 0.00000 0.00000 0.00111 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00271 186 22 H 1S -0.00150 0.00909 0.00000 0.00036 0.00000 187 2S -0.00366 0.01070 0.00000 0.00002 0.00000 188 23 H 1S -0.00135 -0.00152 0.00000 0.00138 0.00000 189 2S -0.00241 -0.00483 0.00000 0.00027 0.00000 186 187 188 189 186 22 H 1S 0.22422 187 2S 0.12469 0.21064 188 23 H 1S -0.00058 -0.01133 0.22316 189 2S -0.00983 -0.04078 0.11289 0.15565 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.70488 3 2PX 0.69053 4 2PY 0.76704 5 2PZ 0.60086 6 3S 0.53067 7 3PX 0.24919 8 3PY 0.19223 9 3PZ 0.38213 10 4XX -0.00028 11 4YY 0.00401 12 4ZZ -0.01909 13 4XY 0.01286 14 4XZ 0.00401 15 4YZ 0.00737 16 2 C 1S 1.99294 17 2S 0.68085 18 2PX 0.69004 19 2PY 0.71648 20 2PZ 0.68495 21 3S 0.59649 22 3PX 0.22556 23 3PY 0.29773 24 3PZ 0.23638 25 4XX -0.00531 26 4YY 0.01078 27 4ZZ -0.00429 28 4XY 0.00608 29 4XZ 0.01050 30 4YZ 0.00602 31 3 C 1S 1.99294 32 2S 0.68085 33 2PX 0.69002 34 2PY 0.71648 35 2PZ 0.68496 36 3S 0.59649 37 3PX 0.22554 38 3PY 0.29774 39 3PZ 0.23640 40 4XX -0.00530 41 4YY 0.01078 42 4ZZ -0.00430 43 4XY 0.00608 44 4XZ 0.01050 45 4YZ 0.00602 46 4 C 1S 1.99208 47 2S 0.70488 48 2PX 0.69047 49 2PY 0.76705 50 2PZ 0.60091 51 3S 0.53066 52 3PX 0.24945 53 3PY 0.19222 54 3PZ 0.38186 55 4XX -0.00030 56 4YY 0.00401 57 4ZZ -0.01907 58 4XY 0.01285 59 4XZ 0.00402 60 4YZ 0.00737 61 5 H 1S 0.53332 62 2S 0.33537 63 6 H 1S 0.53332 64 2S 0.33536 65 7 C 1S 1.99268 66 2S 0.69944 67 2PX 0.60002 68 2PY 0.70469 69 2PZ 0.70238 70 3S 0.49556 71 3PX 0.13863 72 3PY 0.23588 73 3PZ 0.25933 74 4XX 0.00418 75 4YY 0.00016 76 4ZZ 0.00671 77 4XY 0.01002 78 4XZ 0.01446 79 4YZ 0.00833 80 8 H 1S 0.53414 81 2S 0.32281 82 9 C 1S 1.99268 83 2S 0.69944 84 2PX 0.59999 85 2PY 0.70469 86 2PZ 0.70239 87 3S 0.49559 88 3PX 0.13863 89 3PY 0.23588 90 3PZ 0.25933 91 4XX 0.00418 92 4YY 0.00016 93 4ZZ 0.00671 94 4XY 0.01002 95 4XZ 0.01446 96 4YZ 0.00833 97 10 H 1S 0.53414 98 2S 0.32282 99 11 H 1S 0.53041 100 2S 0.33998 101 12 H 1S 0.53041 102 2S 0.33998 103 13 C 1S 1.99223 104 2S 0.67978 105 2PX 0.72120 106 2PY 0.68692 107 2PZ 0.68535 108 3S 0.59806 109 3PX 0.34394 110 3PY 0.26669 111 3PZ 0.27944 112 4XX 0.00531 113 4YY -0.00238 114 4ZZ -0.00164 115 4XY 0.00691 116 4XZ 0.00981 117 4YZ 0.00720 118 14 H 1S 0.52739 119 2S 0.32444 120 15 H 1S 0.52873 121 2S 0.33075 122 16 C 1S 1.99223 123 2S 0.67978 124 2PX 0.72120 125 2PY 0.68692 126 2PZ 0.68533 127 3S 0.59805 128 3PX 0.34392 129 3PY 0.26669 130 3PZ 0.27944 131 4XX 0.00531 132 4YY -0.00238 133 4ZZ -0.00164 134 4XY 0.00691 135 4XZ 0.00981 136 4YZ 0.00720 137 17 H 1S 0.52739 138 2S 0.32444 139 18 H 1S 0.52873 140 2S 0.33076 141 19 O 1S 1.99238 142 2S 0.89468 143 2PX 0.89264 144 2PY 0.95059 145 2PZ 1.05840 146 3S 1.02983 147 3PX 0.49962 148 3PY 0.56961 149 3PZ 0.62485 150 4XX 0.00430 151 4YY -0.00295 152 4ZZ -0.01010 153 4XY 0.00719 154 4XZ 0.00335 155 4YZ 0.00528 156 20 O 1S 1.99238 157 2S 0.89468 158 2PX 0.89265 159 2PY 0.95056 160 2PZ 1.05841 161 3S 1.02984 162 3PX 0.49964 163 3PY 0.56960 164 3PZ 0.62486 165 4XX 0.00430 166 4YY -0.00294 167 4ZZ -0.01010 168 4XY 0.00719 169 4XZ 0.00335 170 4YZ 0.00528 171 21 C 1S 1.99201 172 2S 0.71124 173 2PX 0.71547 174 2PY 0.52812 175 2PZ 0.72105 176 3S 0.46330 177 3PX 0.24095 178 3PY 0.11148 179 3PZ 0.23802 180 4XX 0.01225 181 4YY 0.00254 182 4ZZ 0.01381 183 4XY 0.01748 184 4XZ 0.00729 185 4YZ 0.01895 186 22 H 1S 0.54214 187 2S 0.32911 188 23 H 1S 0.53888 189 2S 0.31196 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.983983 0.343061 -0.049385 0.652707 0.367386 -0.047089 2 C 0.343061 5.068121 0.008565 -0.049441 -0.044059 0.005331 3 C -0.049385 0.008565 5.068217 0.342977 0.005333 -0.044066 4 C 0.652707 -0.049441 0.342977 4.984021 -0.047090 0.367395 5 H 0.367386 -0.044059 0.005333 -0.047090 0.592855 -0.006088 6 H -0.047089 0.005331 -0.044066 0.367395 -0.006088 0.592848 7 C -0.036252 0.344400 -0.046587 -0.016867 0.002531 -0.000007 8 H 0.001904 -0.057182 0.003151 0.001165 0.000255 0.000006 9 C -0.016805 -0.046641 0.344472 -0.036299 -0.000006 0.002527 10 H 0.001158 0.003154 -0.057192 0.001923 0.000006 0.000258 11 H 0.006466 -0.000038 0.369559 -0.033904 -0.000115 -0.006160 12 H -0.033902 0.369554 -0.000038 0.006465 -0.006159 -0.000115 13 C -0.034185 -0.039837 0.345065 -0.027236 -0.000179 0.003725 14 H 0.000926 0.001510 -0.033157 0.005228 0.000021 -0.000204 15 H 0.002038 0.001718 -0.030131 -0.004730 -0.000009 0.000540 16 C -0.027317 0.345183 -0.039900 -0.034106 0.003720 -0.000177 17 H 0.005233 -0.033162 0.001516 0.000924 -0.000204 0.000021 18 H -0.004719 -0.030142 0.001719 0.002035 0.000542 -0.000009 19 O 0.000856 -0.001098 -0.046732 0.002651 0.000003 -0.000059 20 O 0.002645 -0.046716 -0.001107 0.000859 -0.000059 0.000003 21 C -0.000137 0.000736 0.000731 -0.000136 0.000001 0.000001 22 H -0.000113 0.002592 0.002594 -0.000114 0.000001 0.000001 23 H 0.000015 -0.000398 -0.000398 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.036252 0.001904 -0.016805 0.001158 0.006466 -0.033902 2 C 0.344400 -0.057182 -0.046641 0.003154 -0.000038 0.369554 3 C -0.046587 0.003151 0.344472 -0.057192 0.369559 -0.000038 4 C -0.016867 0.001165 -0.036299 0.001923 -0.033904 0.006465 5 H 0.002531 0.000255 -0.000006 0.000006 -0.000115 -0.006159 6 H -0.000007 0.000006 0.002527 0.000258 -0.006160 -0.000115 7 C 4.901118 0.374898 0.326149 -0.034080 0.005106 -0.035562 8 H 0.374898 0.607836 -0.034075 -0.005356 -0.000130 -0.004830 9 C 0.326149 -0.034075 4.901027 0.374895 -0.035559 0.005106 10 H -0.034080 -0.005356 0.374895 0.607842 -0.004831 -0.000130 11 H 0.005106 -0.000130 -0.035559 -0.004831 0.608517 0.000001 12 H -0.035562 -0.004830 0.005106 -0.000130 0.000001 0.608516 13 C -0.024040 0.000035 -0.025008 0.005565 -0.040306 0.005117 14 H 0.002705 -0.000033 -0.010020 0.000240 -0.001190 -0.000133 15 H 0.000180 0.000008 0.004389 -0.000132 -0.002431 -0.000147 16 C -0.025022 0.005564 -0.024026 0.000035 0.005118 -0.040296 17 H -0.010012 0.000240 0.002702 -0.000033 -0.000133 -0.001193 18 H 0.004390 -0.000132 0.000180 0.000008 -0.000147 -0.002430 19 O -0.031254 0.002535 0.219251 -0.044322 0.000920 -0.000068 20 O 0.219220 -0.044323 -0.031238 0.002536 -0.000068 0.000922 21 C -0.053686 0.005782 -0.053677 0.005783 -0.000360 -0.000360 22 H 0.002401 -0.000563 0.002395 -0.000563 0.000075 0.000075 23 H 0.002737 0.000197 0.002740 0.000197 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.034185 0.000926 0.002038 -0.027317 0.005233 -0.004719 2 C -0.039837 0.001510 0.001718 0.345183 -0.033162 -0.030142 3 C 0.345065 -0.033157 -0.030131 -0.039900 0.001516 0.001719 4 C -0.027236 0.005228 -0.004730 -0.034106 0.000924 0.002035 5 H -0.000179 0.000021 -0.000009 0.003720 -0.000204 0.000542 6 H 0.003725 -0.000204 0.000540 -0.000177 0.000021 -0.000009 7 C -0.024040 0.002705 0.000180 -0.025022 -0.010012 0.004390 8 H 0.000035 -0.000033 0.000008 0.005564 0.000240 -0.000132 9 C -0.025008 -0.010020 0.004389 -0.024026 0.002702 0.000180 10 H 0.005565 0.000240 -0.000132 0.000035 -0.000033 0.000008 11 H -0.040306 -0.001190 -0.002431 0.005118 -0.000133 -0.000147 12 H 0.005117 -0.000133 -0.000147 -0.040296 -0.001193 -0.002430 13 C 5.092664 0.360274 0.368139 0.356042 -0.034271 -0.031220 14 H 0.360274 0.592688 -0.035490 -0.034268 -0.010889 0.004334 15 H 0.368139 -0.035490 0.593571 -0.031218 0.004333 -0.011334 16 C 0.356042 -0.034268 -0.031218 5.092559 0.360285 0.368138 17 H -0.034271 -0.010889 0.004333 0.360285 0.592678 -0.035492 18 H -0.031220 0.004334 -0.011334 0.368138 -0.035492 0.593581 19 O -0.002141 0.010293 0.000184 0.000939 -0.000405 -0.000019 20 O 0.000943 -0.000407 -0.000019 -0.002141 0.010290 0.000184 21 C 0.000533 -0.000876 0.000028 0.000532 -0.000874 0.000028 22 H -0.001000 0.000131 0.000003 -0.000998 0.000131 0.000003 23 H 0.000144 0.000142 -0.000002 0.000144 0.000142 -0.000002 19 20 21 22 23 1 C 0.000856 0.002645 -0.000137 -0.000113 0.000015 2 C -0.001098 -0.046716 0.000736 0.002592 -0.000398 3 C -0.046732 -0.001107 0.000731 0.002594 -0.000398 4 C 0.002651 0.000859 -0.000136 -0.000114 0.000015 5 H 0.000003 -0.000059 0.000001 0.000001 0.000000 6 H -0.000059 0.000003 0.000001 0.000001 0.000000 7 C -0.031254 0.219220 -0.053686 0.002401 0.002737 8 H 0.002535 -0.044323 0.005782 -0.000563 0.000197 9 C 0.219251 -0.031238 -0.053677 0.002395 0.002740 10 H -0.044322 0.002536 0.005783 -0.000563 0.000197 11 H 0.000920 -0.000068 -0.000360 0.000075 -0.000002 12 H -0.000068 0.000922 -0.000360 0.000075 -0.000002 13 C -0.002141 0.000943 0.000533 -0.001000 0.000144 14 H 0.010293 -0.000407 -0.000876 0.000131 0.000142 15 H 0.000184 -0.000019 0.000028 0.000003 -0.000002 16 C 0.000939 -0.002141 0.000532 -0.000998 0.000144 17 H -0.000405 0.010290 -0.000874 0.000131 0.000142 18 H -0.000019 0.000184 0.000028 0.000003 -0.000002 19 O 8.286395 -0.046044 0.254739 -0.052598 -0.034352 20 O -0.046044 8.286428 0.254738 -0.052596 -0.034353 21 C 0.254739 0.254738 4.660986 0.347654 0.371800 22 H -0.052598 -0.052596 0.347654 0.684245 -0.062511 23 H -0.034352 -0.034353 0.371800 -0.062511 0.604585 Mulliken charges: 1 1 C -0.118476 2 C -0.145209 3 C -0.145206 4 C -0.118441 5 H 0.131316 6 H 0.131320 7 C 0.127535 8 H 0.143047 9 C 0.127519 10 H 0.143040 11 H 0.129612 12 H 0.129610 13 C -0.278822 14 H 0.148174 15 H 0.140512 16 C -0.278788 17 H 0.148175 18 H 0.140505 19 O -0.519677 20 O -0.519699 21 C 0.206036 22 H 0.128753 23 H 0.149164 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012840 2 C -0.015599 3 C -0.015594 4 C 0.012879 7 C 0.270582 9 C 0.270559 13 C 0.009864 16 C 0.009892 19 O -0.519677 20 O -0.519699 21 C 0.483952 Electronic spatial extent (au): = 1324.6695 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3630 Y= -0.0001 Z= 0.1182 Tot= 1.3681 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5420 YY= -66.7328 ZZ= -63.3264 XY= 0.0004 XZ= -2.0296 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3251 YY= -1.8657 ZZ= 1.5407 XY= 0.0004 XZ= -2.0296 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2923 YYY= -0.0006 ZZZ= -2.7000 XYY= 9.5745 XXY= 0.0030 XXZ= 1.7866 XZZ= -6.5517 YZZ= -0.0020 YYZ= -2.7108 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7787 YYYY= -450.9192 ZZZZ= -383.5221 XXXY= 0.0117 XXXZ= -15.5647 YYYX= 0.0002 YYYZ= 0.0024 ZZZX= 8.5326 ZZZY= 0.0053 XXYY= -233.9796 XXZZ= -209.4030 YYZZ= -136.5684 XXYZ= 0.0037 YYXZ= -4.0905 ZZXY= -0.0069 N-N= 6.751350691597D+02 E-N=-2.515434805672D+03 KE= 4.958036207483D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147628 29.026813 2 O -19.147624 29.026769 3 O -10.277414 15.889686 4 O -10.240728 15.887571 5 O -10.240549 15.896268 6 O -10.193958 15.895417 7 O -10.193930 15.886182 8 O -10.185453 15.874846 9 O -10.184626 15.888810 10 O -10.183848 15.882921 11 O -10.183654 15.889398 12 O -1.066393 2.259684 13 O -0.980037 2.722376 14 O -0.861549 1.371620 15 O -0.749160 1.541710 16 O -0.748120 1.508432 17 O -0.740326 1.544530 18 O -0.638079 1.724052 19 O -0.614197 1.554631 20 O -0.590724 1.503569 21 O -0.586760 1.470931 22 O -0.525121 0.984622 23 O -0.508024 1.065324 24 O -0.495019 1.515916 25 O -0.479253 1.456316 26 O -0.448410 1.108643 27 O -0.430737 1.554934 28 O -0.428841 1.401466 29 O -0.406573 1.371328 30 O -0.403555 1.311105 31 O -0.397132 1.177364 32 O -0.385171 1.203687 33 O -0.372631 1.538943 34 O -0.352643 1.601684 35 O -0.329320 2.134262 36 O -0.321977 1.646623 37 O -0.302659 1.509966 38 O -0.301917 1.546060 39 O -0.260831 1.627168 40 O -0.259824 2.131655 41 O -0.236959 1.768529 42 V 0.011851 1.423255 43 V 0.077407 0.945596 44 V 0.096175 1.104233 45 V 0.109630 1.075157 46 V 0.122978 1.951980 47 V 0.130573 1.239075 48 V 0.138365 1.342971 49 V 0.141287 1.025228 50 V 0.154955 1.156906 51 V 0.171050 1.262383 52 V 0.171111 1.660199 53 V 0.171818 1.353733 54 V 0.198256 2.054020 55 V 0.200770 1.223649 56 V 0.210025 1.422603 57 V 0.212940 1.703261 58 V 0.224746 1.707407 59 V 0.225749 1.204766 60 V 0.241482 1.600372 61 V 0.243965 1.642588 62 V 0.253032 1.648868 63 V 0.279762 1.702544 64 V 0.314222 2.572414 65 V 0.344466 1.867554 66 V 0.395233 2.122737 67 V 0.422560 2.116574 68 V 0.486235 1.664297 69 V 0.499972 1.952124 70 V 0.514790 1.786982 71 V 0.531319 1.877817 72 V 0.548090 2.567924 73 V 0.556614 2.002569 74 V 0.562644 2.261415 75 V 0.592815 2.311831 76 V 0.598845 2.405927 77 V 0.604352 2.359778 78 V 0.622750 2.207126 79 V 0.639534 2.525640 80 V 0.640697 2.277221 81 V 0.661564 2.342223 82 V 0.676355 2.523228 83 V 0.678819 2.649992 84 V 0.710296 2.396076 85 V 0.712878 2.252002 86 V 0.768181 2.261136 87 V 0.791176 2.058147 88 V 0.805284 2.667950 89 V 0.809807 2.234854 90 V 0.829265 2.505339 91 V 0.830115 2.670033 92 V 0.839616 2.729165 93 V 0.844213 2.728901 94 V 0.852915 2.491810 95 V 0.859824 2.571892 96 V 0.865718 2.696905 97 V 0.879982 2.626067 98 V 0.898063 2.562513 99 V 0.913468 2.659972 100 V 0.913659 2.391507 101 V 0.933555 2.692313 102 V 0.937602 2.786923 103 V 0.942156 2.781111 104 V 0.961626 2.412363 105 V 1.031157 2.555862 106 V 1.036625 2.761415 107 V 1.074088 2.327713 108 V 1.103316 2.818324 109 V 1.113349 3.133736 110 V 1.161663 2.395428 111 V 1.173727 2.571641 112 V 1.204113 2.572631 113 V 1.221963 2.318049 114 V 1.259592 2.509797 115 V 1.305566 2.580202 116 V 1.331867 2.540229 117 V 1.377155 2.968282 118 V 1.393690 2.869655 119 V 1.490011 2.675578 120 V 1.494265 2.633133 121 V 1.537477 2.718271 122 V 1.581915 2.733772 123 V 1.589699 2.702964 124 V 1.635963 2.843374 125 V 1.640520 2.938133 126 V 1.677477 2.901155 127 V 1.698052 2.990687 128 V 1.718214 3.021829 129 V 1.731192 2.966130 130 V 1.761494 3.076899 131 V 1.776058 3.023164 132 V 1.792747 3.070030 133 V 1.823291 3.323648 134 V 1.826940 3.009083 135 V 1.865778 3.321415 136 V 1.897133 3.230559 137 V 1.923864 3.305453 138 V 1.932217 3.385107 139 V 1.966448 3.813634 140 V 1.990897 3.478036 141 V 2.009020 3.688774 142 V 2.025372 3.448588 143 V 2.048505 3.456634 144 V 2.050561 3.711166 145 V 2.072622 3.502866 146 V 2.101591 3.515587 147 V 2.118524 3.565809 148 V 2.124800 3.541511 149 V 2.188182 3.443945 150 V 2.198816 3.723291 151 V 2.202687 3.986011 152 V 2.236016 3.747065 153 V 2.251565 3.643454 154 V 2.306384 3.762127 155 V 2.350950 3.728551 156 V 2.371647 3.810965 157 V 2.384983 3.778423 158 V 2.406240 3.737807 159 V 2.428249 3.970087 160 V 2.437785 3.882993 161 V 2.447251 3.882212 162 V 2.473034 3.927481 163 V 2.534534 3.958879 164 V 2.574864 4.025790 165 V 2.608713 4.255740 166 V 2.661695 4.187895 167 V 2.666895 4.142361 168 V 2.697125 4.224107 169 V 2.697329 4.170131 170 V 2.731066 4.242147 171 V 2.774304 4.458461 172 V 2.786550 4.314633 173 V 2.823459 4.367666 174 V 2.871935 4.586324 175 V 2.895158 4.661486 176 V 2.913284 4.624191 177 V 2.998314 4.599598 178 V 3.151961 5.081246 179 V 3.997393 10.765712 180 V 4.170999 10.159082 181 V 4.184534 10.552335 182 V 4.264423 10.283026 183 V 4.281445 10.291994 184 V 4.416780 10.680763 185 V 4.428313 10.553344 186 V 4.557147 10.557256 187 V 4.564981 10.641524 188 V 4.709439 11.103088 189 V 5.028459 12.111768 Total kinetic energy from orbitals= 4.958036207483D+02 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 -0.004492419 -0.001328946 0.002650357 2 6 0.002687645 0.001820243 -0.004839697 3 6 0.002701522 -0.001819882 -0.004831857 4 6 -0.004590887 0.001324843 0.002459910 5 1 0.006943059 -0.000381766 -0.003567966 6 1 0.006976319 0.000381326 -0.003500593 7 6 -0.012797195 0.007491159 0.002811486 8 1 0.006817620 -0.006259681 0.006235342 9 6 -0.012799909 -0.007491606 0.002815781 10 1 0.006819520 0.006258024 0.006238627 11 1 -0.000217048 0.008640774 -0.001022828 12 1 -0.000217232 -0.008640728 -0.001021363 13 6 -0.003366493 -0.007541775 0.007579738 14 1 0.005283373 0.001211325 -0.002938421 15 1 -0.003996225 0.000772505 -0.004253539 16 6 -0.003370141 0.007549996 0.007577465 17 1 0.005278588 -0.001212018 -0.002939466 18 1 -0.003995349 -0.000771431 -0.004257968 19 8 -0.003168175 0.013088777 0.004427556 20 8 -0.003162912 -0.013092481 0.004428386 21 6 0.018825217 0.000001684 -0.023575337 22 1 -0.007518095 0.000001825 -0.000007060 23 1 0.001359214 -0.000002166 0.009531449 ------------------------------------------------------------------- Cartesian Forces: Max 0.023575337 RMS 0.006552364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013076300 RMS 0.003037763 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01258 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05228 0.05501 0.06857 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08374 Eigenvalues --- 0.08432 0.08737 0.09520 0.10108 0.10365 Eigenvalues --- 0.11511 0.11978 0.12057 0.15986 0.15998 Eigenvalues --- 0.16292 0.18921 0.20783 0.23748 0.24148 Eigenvalues --- 0.25431 0.25785 0.27144 0.27711 0.27810 Eigenvalues --- 0.29937 0.32906 0.32906 0.32943 0.32943 Eigenvalues --- 0.33159 0.33159 0.33287 0.33287 0.33746 Eigenvalues --- 0.33782 0.36132 0.36217 0.36217 0.36262 Eigenvalues --- 0.39146 0.39356 0.50938 RFO step: Lambda=-7.82601273D-03 EMin= 3.62562858D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02383514 RMS(Int)= 0.00060780 Iteration 2 RMS(Cart)= 0.00054790 RMS(Int)= 0.00029735 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86805 0.00119 0.00000 0.00200 0.00196 2.87001 R2 2.53614 -0.00453 0.00000 -0.01023 -0.01034 2.52581 R3 2.03743 0.00607 0.00000 0.01641 0.01641 2.05384 R4 2.93619 -0.00191 0.00000 -0.00692 -0.00681 2.92938 R5 2.09216 -0.00863 0.00000 -0.02563 -0.02563 2.06654 R6 2.93048 -0.00018 0.00000 0.00115 0.00107 2.93155 R7 2.86806 0.00119 0.00000 0.00198 0.00194 2.87000 R8 2.93623 -0.00191 0.00000 -0.00698 -0.00687 2.92936 R9 2.09216 -0.00863 0.00000 -0.02563 -0.02563 2.06654 R10 2.93043 -0.00016 0.00000 0.00124 0.00116 2.93159 R11 2.03743 0.00607 0.00000 0.01641 0.01641 2.05384 R12 2.09152 -0.00848 0.00000 -0.02514 -0.02514 2.06638 R13 2.94324 -0.00462 0.00000 -0.01541 -0.01524 2.92801 R14 2.72845 -0.00484 0.00000 -0.01183 -0.01188 2.71657 R15 2.09152 -0.00848 0.00000 -0.02515 -0.02515 2.06637 R16 2.72845 -0.00483 0.00000 -0.01183 -0.01187 2.71657 R17 2.08774 -0.00607 0.00000 -0.01790 -0.01790 2.06984 R18 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R19 2.91802 0.00362 0.00000 0.01765 0.01741 2.93543 R20 2.08774 -0.00607 0.00000 -0.01789 -0.01789 2.06985 R21 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R22 2.71850 -0.01308 0.00000 -0.03317 -0.03303 2.68547 R23 2.71850 -0.01308 0.00000 -0.03317 -0.03303 2.68547 R24 2.07699 -0.00121 0.00000 -0.00350 -0.00350 2.07349 R25 2.07761 -0.00399 0.00000 -0.01154 -0.01154 2.06606 A1 1.99982 -0.00017 0.00000 -0.00582 -0.00588 1.99394 A2 2.08016 0.00510 0.00000 0.03282 0.03284 2.11300 A3 2.20308 -0.00491 0.00000 -0.02690 -0.02689 2.17619 A4 1.84531 0.00092 0.00000 0.01541 0.01543 1.86074 A5 1.97481 -0.00102 0.00000 -0.01283 -0.01280 1.96201 A6 1.87405 0.00148 0.00000 0.01231 0.01234 1.88639 A7 1.92795 -0.00022 0.00000 -0.01017 -0.01021 1.91775 A8 1.90734 -0.00100 0.00000 -0.00720 -0.00722 1.90012 A9 1.93117 -0.00011 0.00000 0.00336 0.00325 1.93442 A10 1.84546 0.00092 0.00000 0.01527 0.01529 1.86075 A11 1.97481 -0.00102 0.00000 -0.01283 -0.01280 1.96200 A12 1.87392 0.00148 0.00000 0.01244 0.01247 1.88639 A13 1.92795 -0.00022 0.00000 -0.01017 -0.01020 1.91774 A14 1.90732 -0.00100 0.00000 -0.00719 -0.00721 1.90011 A15 1.93117 -0.00011 0.00000 0.00336 0.00325 1.93443 A16 1.99983 -0.00017 0.00000 -0.00584 -0.00589 1.99393 A17 2.20309 -0.00491 0.00000 -0.02692 -0.02689 2.17619 A18 2.08017 0.00510 0.00000 0.03281 0.03284 2.11301 A19 1.95099 -0.00290 0.00000 -0.03691 -0.03832 1.91266 A20 1.91451 0.00027 0.00000 -0.00339 -0.00353 1.91098 A21 1.95083 0.00336 0.00000 0.03599 0.03589 1.98672 A22 1.99176 -0.00100 0.00000 -0.03063 -0.03176 1.96001 A23 1.81451 0.00221 0.00000 0.04223 0.04291 1.85741 A24 1.83642 -0.00156 0.00000 -0.00052 -0.00068 1.83574 A25 1.91455 0.00027 0.00000 -0.00344 -0.00359 1.91096 A26 1.95102 -0.00290 0.00000 -0.03696 -0.03838 1.91264 A27 1.95077 0.00336 0.00000 0.03607 0.03597 1.98674 A28 1.99177 -0.00099 0.00000 -0.03062 -0.03175 1.96001 A29 1.83640 -0.00156 0.00000 -0.00048 -0.00065 1.83575 A30 1.81451 0.00221 0.00000 0.04224 0.04291 1.85742 A31 1.90690 0.00013 0.00000 -0.00071 -0.00065 1.90625 A32 1.91155 -0.00081 0.00000 -0.01306 -0.01302 1.89852 A33 1.91978 -0.00144 0.00000 -0.01040 -0.01041 1.90937 A34 1.85908 -0.00024 0.00000 0.00179 0.00166 1.86074 A35 1.93621 0.00126 0.00000 0.01244 0.01234 1.94856 A36 1.92927 0.00113 0.00000 0.00999 0.00991 1.93917 A37 1.91984 -0.00144 0.00000 -0.01047 -0.01048 1.90935 A38 1.90687 0.00013 0.00000 -0.00065 -0.00059 1.90628 A39 1.91157 -0.00082 0.00000 -0.01312 -0.01309 1.89848 A40 1.93618 0.00126 0.00000 0.01250 0.01240 1.94858 A41 1.92928 0.00113 0.00000 0.00997 0.00989 1.93917 A42 1.85906 -0.00024 0.00000 0.00183 0.00169 1.86076 A43 1.91067 -0.00019 0.00000 -0.00799 -0.00773 1.90294 A44 1.91066 -0.00019 0.00000 -0.00797 -0.00771 1.90296 A45 1.87067 0.00350 0.00000 0.01806 0.01780 1.88848 A46 1.91194 0.00109 0.00000 0.00980 0.00965 1.92159 A47 1.87354 0.00158 0.00000 0.02217 0.02148 1.89501 A48 1.91195 0.00109 0.00000 0.00978 0.00962 1.92157 A49 1.87353 0.00158 0.00000 0.02219 0.02150 1.89502 A50 2.01652 -0.00804 0.00000 -0.07554 -0.07547 1.94106 D1 -1.03155 0.00088 0.00000 0.00341 0.00318 -1.02837 D2 3.13935 0.00113 0.00000 0.01319 0.01308 -3.13076 D3 1.00332 0.00088 0.00000 0.00851 0.00860 1.01192 D4 2.12653 0.00018 0.00000 -0.00199 -0.00223 2.12430 D5 0.01424 0.00043 0.00000 0.00778 0.00767 0.02192 D6 -2.12179 0.00018 0.00000 0.00310 0.00319 -2.11859 D7 0.00064 -0.00001 0.00000 -0.00060 -0.00060 0.00004 D8 -3.12577 -0.00083 0.00000 -0.00532 -0.00512 -3.13089 D9 3.12439 0.00086 0.00000 0.00593 0.00571 3.13009 D10 -0.00202 0.00004 0.00000 0.00121 0.00119 -0.00083 D11 -1.25087 0.00279 0.00000 0.07056 0.07007 -1.18080 D12 0.97655 -0.00052 0.00000 -0.00050 -0.00035 0.97619 D13 3.00653 -0.00027 0.00000 0.01824 0.01846 3.02498 D14 0.89155 0.00201 0.00000 0.05879 0.05823 0.94978 D15 3.11897 -0.00130 0.00000 -0.01227 -0.01219 3.10677 D16 -1.13424 -0.00106 0.00000 0.00647 0.00662 -1.12762 D17 3.02012 0.00107 0.00000 0.05168 0.05112 3.07124 D18 -1.03565 -0.00223 0.00000 -0.01938 -0.01930 -1.05495 D19 0.99433 -0.00199 0.00000 -0.00065 -0.00049 0.99383 D20 -0.95500 -0.00015 0.00000 -0.00563 -0.00576 -0.96076 D21 -3.08427 -0.00087 0.00000 -0.01403 -0.01406 -3.09834 D22 1.16875 -0.00020 0.00000 -0.00844 -0.00844 1.16031 D23 1.03868 0.00120 0.00000 0.01528 0.01520 1.05388 D24 -1.09060 0.00048 0.00000 0.00688 0.00690 -1.08369 D25 -3.12076 0.00115 0.00000 0.01247 0.01253 -3.10823 D26 -3.11788 0.00020 0.00000 -0.00001 -0.00016 -3.11804 D27 1.03603 -0.00053 0.00000 -0.00841 -0.00846 1.02758 D28 -0.99413 0.00015 0.00000 -0.00281 -0.00284 -0.99697 D29 1.03065 -0.00086 0.00000 -0.00254 -0.00230 1.02834 D30 -2.12498 -0.00020 0.00000 0.00128 0.00149 -2.12349 D31 -3.14016 -0.00111 0.00000 -0.01241 -0.01230 3.13073 D32 -0.01260 -0.00045 0.00000 -0.00859 -0.00850 -0.02110 D33 -1.00422 -0.00086 0.00000 -0.00764 -0.00772 -1.01194 D34 2.12334 -0.00019 0.00000 -0.00381 -0.00393 2.11941 D35 -0.97661 0.00051 0.00000 0.00050 0.00036 -0.97625 D36 1.25086 -0.00279 0.00000 -0.07064 -0.07014 1.18072 D37 -3.00655 0.00027 0.00000 -0.01829 -0.01851 -3.02505 D38 -3.11912 0.00130 0.00000 0.01237 0.01229 -3.10684 D39 -0.89165 -0.00200 0.00000 -0.05877 -0.05821 -0.94986 D40 1.13413 0.00106 0.00000 -0.00642 -0.00658 1.12755 D41 1.03551 0.00223 0.00000 0.01947 0.01938 1.05489 D42 -3.02020 -0.00107 0.00000 -0.05167 -0.05112 -3.07132 D43 -0.99443 0.00199 0.00000 0.00068 0.00052 -0.99391 D44 3.08415 0.00087 0.00000 0.01404 0.01407 3.09823 D45 -1.16884 0.00020 0.00000 0.00841 0.00841 -1.16043 D46 0.95485 0.00015 0.00000 0.00571 0.00584 0.96069 D47 1.09037 -0.00048 0.00000 -0.00678 -0.00680 1.08358 D48 3.12057 -0.00115 0.00000 -0.01241 -0.01246 3.10810 D49 -1.03893 -0.00120 0.00000 -0.01511 -0.01503 -1.05397 D50 -1.03623 0.00053 0.00000 0.00850 0.00855 -1.02768 D51 0.99396 -0.00015 0.00000 0.00287 0.00289 0.99685 D52 3.11764 -0.00019 0.00000 0.00017 0.00032 3.11796 D53 0.00016 0.00000 0.00000 -0.00012 -0.00012 0.00004 D54 -2.20438 0.00444 0.00000 0.07594 0.07561 -2.12878 D55 2.10108 0.00322 0.00000 0.04053 0.04036 2.14144 D56 2.20463 -0.00444 0.00000 -0.07607 -0.07574 2.12889 D57 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D58 -1.97764 -0.00121 0.00000 -0.03542 -0.03525 -2.01289 D59 -2.10081 -0.00323 0.00000 -0.04070 -0.04053 -2.14135 D60 1.97783 0.00121 0.00000 0.03537 0.03520 2.01302 D61 0.00010 0.00000 0.00000 -0.00004 -0.00004 0.00006 D62 -1.88088 -0.00143 0.00000 -0.01805 -0.01812 -1.89900 D63 2.29504 -0.00108 0.00000 -0.01864 -0.01947 2.27557 D64 0.19598 -0.00027 0.00000 -0.00327 -0.00314 0.19284 D65 1.88072 0.00143 0.00000 0.01812 0.01819 1.89891 D66 -0.19614 0.00027 0.00000 0.00335 0.00321 -0.19293 D67 -2.29520 0.00108 0.00000 0.01868 0.01952 -2.27568 D68 0.00022 0.00000 0.00000 -0.00016 -0.00016 0.00006 D69 2.11199 0.00002 0.00000 0.00024 0.00016 2.11215 D70 -2.11294 0.00123 0.00000 0.01664 0.01667 -2.09627 D71 -2.11158 -0.00002 0.00000 -0.00049 -0.00042 -2.11200 D72 0.00019 0.00000 0.00000 -0.00009 -0.00009 0.00009 D73 2.05844 0.00121 0.00000 0.01631 0.01642 2.07486 D74 2.11331 -0.00123 0.00000 -0.01682 -0.01686 2.09645 D75 -2.05810 -0.00121 0.00000 -0.01642 -0.01653 -2.07464 D76 0.00015 0.00000 0.00000 -0.00002 -0.00002 0.00013 D77 0.32228 0.00047 0.00000 -0.00145 -0.00127 0.32101 D78 -1.75075 -0.00344 0.00000 -0.02887 -0.02900 -1.77975 D79 2.33038 0.00479 0.00000 0.04383 0.04427 2.37465 D80 -0.32221 -0.00047 0.00000 0.00141 0.00123 -0.32098 D81 1.75082 0.00344 0.00000 0.02886 0.02898 1.77980 D82 -2.33031 -0.00479 0.00000 -0.04385 -0.04429 -2.37461 Item Value Threshold Converged? Maximum Force 0.013076 0.000450 NO RMS Force 0.003038 0.000300 NO Maximum Displacement 0.133372 0.001800 NO RMS Displacement 0.023875 0.001200 NO Predicted change in Energy=-4.216104D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022013 0.668214 -0.665238 2 6 0 0.793904 1.291910 -0.025444 3 6 0 0.793789 -1.291950 -0.025431 4 6 0 2.021965 -0.668384 -0.665204 5 1 0 2.819331 1.286684 -1.068986 6 1 0 2.818899 -1.286935 -1.069585 7 6 0 -0.431550 0.774733 -0.821556 8 1 0 -0.413252 1.189673 -1.833083 9 6 0 -0.431599 -0.774702 -0.821576 10 1 0 -0.413251 -1.189623 -1.833109 11 1 0 0.819614 -2.384905 -0.051261 12 1 0 0.819823 2.384862 -0.051306 13 6 0 0.697324 -0.776667 1.434641 14 1 0 -0.207959 -1.180591 1.900490 15 1 0 1.545120 -1.170994 2.004276 16 6 0 0.697444 0.776696 1.434631 17 1 0 -0.207729 1.180789 1.900559 18 1 0 1.545377 1.170893 2.004153 19 8 0 -1.696132 -1.151114 -0.250770 20 8 0 -1.696029 1.151193 -0.250668 21 6 0 -2.312410 0.000043 0.310064 22 1 0 -2.189692 0.000001 1.400426 23 1 0 -3.369485 0.000094 0.030912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518745 0.000000 3 C 2.400028 2.583860 0.000000 4 C 1.336598 2.400038 1.518737 0.000000 5 H 1.086846 2.278456 3.441103 2.149680 0.000000 6 H 2.149682 3.441116 2.278455 1.086845 2.573620 7 C 2.460845 1.550164 2.531096 2.850749 3.300234 8 H 2.750690 2.176061 3.298941 3.278201 3.323078 9 C 2.850730 2.531121 1.550151 2.460840 3.857340 10 H 3.278109 3.298922 2.176032 2.750631 4.143136 11 H 3.338303 3.676996 1.093565 2.183808 4.302929 12 H 2.183816 1.093565 3.676995 3.338312 2.497939 13 C 2.872626 2.533809 1.551332 2.485106 3.876659 14 H 3.869602 3.290321 2.173723 3.437689 4.906091 15 H 3.276648 3.278717 2.167681 2.757920 4.136271 16 C 2.485096 1.551312 2.533843 2.872616 3.321233 17 H 3.437702 2.173730 3.290428 3.869640 4.241757 18 H 2.757810 2.167630 3.278672 3.276514 3.328746 19 O 4.160089 3.495628 2.504060 3.772139 5.196320 20 O 3.772131 2.504056 3.495551 4.160070 4.590913 21 C 4.492760 3.380928 3.380868 4.492744 5.467357 22 H 4.738348 3.550208 3.550121 4.738314 5.730956 23 H 5.477158 4.359561 4.359518 5.477150 6.416115 6 7 8 9 10 6 H 0.000000 7 C 3.857125 0.000000 8 H 4.142864 1.093480 0.000000 9 C 3.299944 1.549435 2.209583 0.000000 10 H 3.322535 2.209586 2.379297 1.093478 0.000000 11 H 2.497931 3.484548 4.180007 2.179833 2.474599 12 H 4.302940 2.179848 2.474607 3.484569 4.179981 13 C 3.321536 2.961693 3.972140 2.522893 3.475932 14 H 4.241996 3.358991 4.427174 2.761233 3.739250 15 H 3.329350 3.959597 4.912565 3.471298 4.308258 16 C 3.876885 2.522898 3.475939 2.961764 3.972176 17 H 4.906311 2.761320 3.739305 3.359179 4.427343 18 H 4.136501 3.471285 4.308244 3.959611 4.912519 19 O 4.590687 2.373573 3.103028 1.437550 2.037416 20 O 5.196121 1.437547 2.037409 2.373561 3.103073 21 C 5.467182 2.327733 3.100823 2.327722 3.100855 22 H 5.730894 2.937427 3.876421 2.937405 3.876428 23 H 6.415889 3.155666 3.691733 3.155664 3.691791 11 12 13 14 15 11 H 0.000000 12 H 4.769767 0.000000 13 C 2.193009 3.495470 0.000000 14 H 2.513089 4.192649 1.095312 0.000000 15 H 2.495029 4.170802 1.094868 1.756175 0.000000 16 C 3.495500 2.192985 1.553363 2.206299 2.199215 17 H 4.192757 2.513052 2.206317 2.361380 2.934982 18 H 4.170750 2.495008 2.199211 2.935031 2.341887 19 O 2.809097 4.344300 2.951178 2.615998 3.948587 20 O 4.344217 2.809127 3.505004 3.504148 4.580652 21 C 3.953240 3.953332 3.305518 2.889994 4.372896 22 H 4.105009 4.105152 2.989857 2.360324 3.960390 23 H 4.821154 4.821222 4.371813 3.858054 5.423925 16 17 18 19 20 16 C 0.000000 17 H 1.095316 0.000000 18 H 1.094868 1.756192 0.000000 19 O 3.505172 3.504473 4.580805 0.000000 20 O 2.951135 2.616045 3.948584 2.302307 0.000000 21 C 3.305611 2.890245 4.373025 1.421089 1.421089 22 H 2.989980 2.360630 3.960583 2.072465 2.072452 23 H 4.371893 3.858280 5.424050 2.050545 2.050554 21 22 23 21 C 0.000000 22 H 1.097246 0.000000 23 H 1.093313 1.807617 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 2.027587 0.668140 -0.668679 2 6 0 0.799564 1.291913 -0.028794 3 6 0 0.799467 -1.291947 -0.028435 4 6 0 2.027549 -0.668458 -0.668465 5 1 0 2.824844 1.286562 -1.072622 6 1 0 2.824431 -1.287058 -1.072875 7 6 0 -0.425999 0.774620 -0.824665 8 1 0 -0.407846 1.189424 -1.836250 9 6 0 -0.426036 -0.774815 -0.824477 10 1 0 -0.407828 -1.189872 -1.835957 11 1 0 0.825297 -2.384906 -0.054122 12 1 0 0.825471 2.384861 -0.054808 13 6 0 0.703205 -0.776469 1.431581 14 1 0 -0.202010 -1.180337 1.897613 15 1 0 1.551084 -1.170713 2.001150 16 6 0 0.703314 0.776894 1.431363 17 1 0 -0.201797 1.181043 1.897364 18 1 0 1.551324 1.171174 2.000713 19 8 0 -1.690486 -1.151159 -0.253442 20 8 0 -1.690400 1.151148 -0.253649 21 6 0 -2.306693 0.000068 0.307325 22 1 0 -2.183822 0.000173 1.397669 23 1 0 -3.363808 0.000074 0.028322 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131651 1.1749570 1.0760847 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 675.8586115675 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= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone Prod Opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000064 -0.000208 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584501819 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002311935 0.003867275 0.000530855 2 6 0.000825766 0.000368345 -0.001052279 3 6 0.000825079 -0.000369131 -0.001045006 4 6 -0.002337960 -0.003864869 0.000477863 5 1 0.000580863 -0.000876382 -0.000169680 6 1 0.000599275 0.000876596 -0.000134202 7 6 -0.004586843 0.002802780 0.001427679 8 1 0.000664119 -0.000471679 -0.000636397 9 6 -0.004586233 -0.002801808 0.001426211 10 1 0.000661466 0.000471910 -0.000637339 11 1 -0.000144355 -0.000326982 0.000208669 12 1 -0.000144129 0.000327000 0.000207145 13 6 0.000470181 -0.000850965 0.001456018 14 1 -0.000185868 0.000444556 -0.000569584 15 1 0.000096542 0.000523609 0.000120498 16 6 0.000472466 0.000847653 0.001459232 17 1 -0.000184568 -0.000447204 -0.000570886 18 1 0.000094819 -0.000523785 0.000124118 19 8 0.002397782 0.005043086 0.000426951 20 8 0.002394708 -0.005039830 0.000426695 21 6 0.008427634 -0.000000007 -0.007949200 22 1 -0.001888216 -0.000000719 0.002513423 23 1 -0.002140592 0.000000551 0.001959216 ------------------------------------------------------------------- Cartesian Forces: Max 0.008427634 RMS 0.002202450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005116376 RMS 0.000931058 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6774D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01137 0.01260 0.01607 Eigenvalues --- 0.01845 0.01948 0.02881 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04476 0.04915 0.04915 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08429 0.08830 0.09162 0.10046 0.10241 Eigenvalues --- 0.11749 0.12067 0.12162 0.15554 0.15994 Eigenvalues --- 0.16328 0.19021 0.20795 0.23703 0.24190 Eigenvalues --- 0.25246 0.25774 0.27139 0.27759 0.27797 Eigenvalues --- 0.29961 0.32050 0.32906 0.32925 0.32943 Eigenvalues --- 0.33109 0.33159 0.33250 0.33287 0.33747 Eigenvalues --- 0.34366 0.35006 0.36129 0.36217 0.36266 Eigenvalues --- 0.39357 0.39453 0.51658 RFO step: Lambda=-5.92340498D-04 EMin= 3.65416899D-03 Quartic linear search produced a step of 0.10645. Iteration 1 RMS(Cart)= 0.00895752 RMS(Int)= 0.00009066 Iteration 2 RMS(Cart)= 0.00007473 RMS(Int)= 0.00004037 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87001 -0.00169 0.00021 -0.00623 -0.00602 2.86399 R2 2.52581 0.00265 -0.00110 0.00540 0.00430 2.53010 R3 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R4 2.92938 -0.00014 -0.00072 -0.00009 -0.00080 2.92859 R5 2.06654 0.00032 -0.00273 0.00187 -0.00086 2.06568 R6 2.93155 0.00115 0.00011 0.00436 0.00446 2.93602 R7 2.87000 -0.00169 0.00021 -0.00621 -0.00601 2.86399 R8 2.92936 -0.00014 -0.00073 -0.00006 -0.00078 2.92858 R9 2.06654 0.00032 -0.00273 0.00187 -0.00086 2.06568 R10 2.93159 0.00115 0.00012 0.00432 0.00443 2.93602 R11 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R12 2.06638 0.00042 -0.00268 0.00220 -0.00048 2.06590 R13 2.92801 0.00059 -0.00162 0.00648 0.00486 2.93286 R14 2.71657 -0.00511 -0.00126 -0.01360 -0.01488 2.70169 R15 2.06637 0.00042 -0.00268 0.00220 -0.00047 2.06590 R16 2.71657 -0.00512 -0.00126 -0.01361 -0.01488 2.70169 R17 2.06984 -0.00025 -0.00191 -0.00028 -0.00219 2.06765 R18 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R19 2.93543 0.00055 0.00185 0.00092 0.00273 2.93816 R20 2.06985 -0.00026 -0.00190 -0.00029 -0.00219 2.06765 R21 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R22 2.68547 -0.00402 -0.00352 -0.01164 -0.01512 2.67035 R23 2.68547 -0.00402 -0.00352 -0.01165 -0.01512 2.67035 R24 2.07349 0.00229 -0.00037 0.00758 0.00721 2.08071 R25 2.06606 0.00157 -0.00123 0.00550 0.00427 2.07033 A1 1.99394 0.00013 -0.00063 0.00296 0.00233 1.99627 A2 2.11300 0.00102 0.00350 0.00494 0.00843 2.12143 A3 2.17619 -0.00115 -0.00286 -0.00797 -0.01083 2.16536 A4 1.86074 -0.00064 0.00164 -0.00654 -0.00491 1.85583 A5 1.96201 0.00033 -0.00136 0.00447 0.00312 1.96512 A6 1.88639 0.00004 0.00131 -0.00063 0.00069 1.88708 A7 1.91775 0.00023 -0.00109 0.00237 0.00128 1.91903 A8 1.90012 0.00007 -0.00077 0.00003 -0.00074 1.89938 A9 1.93442 -0.00006 0.00035 -0.00006 0.00026 1.93468 A10 1.86075 -0.00064 0.00163 -0.00654 -0.00491 1.85583 A11 1.96200 0.00033 -0.00136 0.00448 0.00312 1.96513 A12 1.88639 0.00004 0.00133 -0.00064 0.00068 1.88707 A13 1.91774 0.00024 -0.00109 0.00239 0.00131 1.91905 A14 1.90011 0.00007 -0.00077 0.00003 -0.00073 1.89938 A15 1.93443 -0.00006 0.00035 -0.00009 0.00023 1.93466 A16 1.99393 0.00013 -0.00063 0.00297 0.00234 1.99627 A17 2.17619 -0.00115 -0.00286 -0.00797 -0.01084 2.16535 A18 2.11301 0.00102 0.00350 0.00494 0.00843 2.12144 A19 1.91266 0.00002 -0.00408 0.00248 -0.00177 1.91090 A20 1.91098 0.00026 -0.00038 0.00169 0.00130 1.91228 A21 1.98672 -0.00028 0.00382 -0.00718 -0.00336 1.98337 A22 1.96001 -0.00020 -0.00338 -0.00305 -0.00654 1.95347 A23 1.85741 0.00069 0.00457 0.00825 0.01291 1.87032 A24 1.83574 -0.00052 -0.00007 -0.00252 -0.00263 1.83311 A25 1.91096 0.00026 -0.00038 0.00171 0.00131 1.91227 A26 1.91264 0.00003 -0.00408 0.00250 -0.00175 1.91089 A27 1.98674 -0.00028 0.00383 -0.00717 -0.00334 1.98340 A28 1.96001 -0.00020 -0.00338 -0.00305 -0.00654 1.95347 A29 1.83575 -0.00052 -0.00007 -0.00254 -0.00265 1.83310 A30 1.85742 0.00069 0.00457 0.00824 0.01289 1.87031 A31 1.90625 -0.00025 -0.00007 -0.00450 -0.00457 1.90168 A32 1.89852 0.00036 -0.00139 0.00605 0.00467 1.90319 A33 1.90937 0.00012 -0.00111 0.00217 0.00105 1.91043 A34 1.86074 0.00028 0.00018 0.00472 0.00489 1.86563 A35 1.94856 -0.00018 0.00131 -0.00537 -0.00407 1.94449 A36 1.93917 -0.00030 0.00105 -0.00283 -0.00179 1.93738 A37 1.90935 0.00011 -0.00112 0.00218 0.00106 1.91041 A38 1.90628 -0.00025 -0.00006 -0.00451 -0.00457 1.90170 A39 1.89848 0.00036 -0.00139 0.00609 0.00470 1.90318 A40 1.94858 -0.00018 0.00132 -0.00540 -0.00410 1.94448 A41 1.93917 -0.00030 0.00105 -0.00283 -0.00179 1.93738 A42 1.86076 0.00028 0.00018 0.00471 0.00488 1.86564 A43 1.90294 -0.00003 -0.00082 -0.00119 -0.00198 1.90096 A44 1.90296 -0.00003 -0.00082 -0.00121 -0.00199 1.90096 A45 1.88848 0.00107 0.00190 0.00316 0.00498 1.89346 A46 1.92159 0.00034 0.00103 0.00508 0.00605 1.92764 A47 1.89501 0.00030 0.00229 0.00482 0.00697 1.90198 A48 1.92157 0.00034 0.00102 0.00509 0.00606 1.92763 A49 1.89502 0.00030 0.00229 0.00481 0.00696 1.90198 A50 1.94106 -0.00226 -0.00803 -0.02231 -0.03032 1.91073 D1 -1.02837 -0.00004 0.00034 -0.00068 -0.00038 -1.02875 D2 -3.13076 -0.00010 0.00139 -0.00195 -0.00057 -3.13133 D3 1.01192 -0.00027 0.00092 -0.00435 -0.00343 1.00849 D4 2.12430 0.00012 -0.00024 0.00525 0.00500 2.12930 D5 0.02192 0.00006 0.00082 0.00399 0.00481 0.02672 D6 -2.11859 -0.00011 0.00034 0.00158 0.00195 -2.11664 D7 0.00004 0.00000 -0.00006 0.00005 -0.00001 0.00003 D8 -3.13089 0.00016 -0.00054 0.00670 0.00613 -3.12476 D9 3.13009 -0.00015 0.00061 -0.00603 -0.00540 3.12469 D10 -0.00083 0.00001 0.00013 0.00062 0.00074 -0.00009 D11 -1.18080 0.00014 0.00746 0.00054 0.00795 -1.17285 D12 0.97619 0.00008 -0.00004 -0.00050 -0.00052 0.97568 D13 3.02498 -0.00057 0.00196 -0.00702 -0.00505 3.01994 D14 0.94978 0.00028 0.00620 0.00331 0.00945 0.95923 D15 3.10677 0.00022 -0.00130 0.00226 0.00098 3.10776 D16 -1.12762 -0.00043 0.00070 -0.00426 -0.00355 -1.13117 D17 3.07124 0.00040 0.00544 0.00473 0.01010 3.08134 D18 -1.05495 0.00034 -0.00205 0.00368 0.00164 -1.05332 D19 0.99383 -0.00031 -0.00005 -0.00284 -0.00289 0.99094 D20 -0.96076 0.00027 -0.00061 0.00468 0.00406 -0.95671 D21 -3.09834 0.00058 -0.00150 0.01286 0.01135 -3.08698 D22 1.16031 0.00019 -0.00090 0.00635 0.00545 1.16576 D23 1.05388 -0.00043 0.00162 -0.00336 -0.00175 1.05213 D24 -1.08369 -0.00012 0.00073 0.00482 0.00555 -1.07814 D25 -3.10823 -0.00051 0.00133 -0.00170 -0.00035 -3.10859 D26 -3.11804 -0.00014 -0.00002 -0.00045 -0.00048 -3.11851 D27 1.02758 0.00018 -0.00090 0.00773 0.00682 1.03440 D28 -0.99697 -0.00022 -0.00030 0.00122 0.00092 -0.99605 D29 1.02834 0.00004 -0.00024 0.00059 0.00038 1.02873 D30 -2.12349 -0.00013 0.00016 -0.00589 -0.00572 -2.12921 D31 3.13073 0.00010 -0.00131 0.00189 0.00061 3.13133 D32 -0.02110 -0.00007 -0.00091 -0.00458 -0.00550 -0.02660 D33 -1.01194 0.00027 -0.00082 0.00425 0.00343 -1.00851 D34 2.11941 0.00010 -0.00042 -0.00222 -0.00267 2.11674 D35 -0.97625 -0.00008 0.00004 0.00054 0.00055 -0.97570 D36 1.18072 -0.00014 -0.00747 -0.00049 -0.00790 1.17282 D37 -3.02505 0.00057 -0.00197 0.00708 0.00509 -3.01996 D38 -3.10684 -0.00023 0.00131 -0.00225 -0.00096 -3.10780 D39 -0.94986 -0.00029 -0.00620 -0.00329 -0.00942 -0.95928 D40 1.12755 0.00043 -0.00070 0.00428 0.00358 1.13112 D41 1.05489 -0.00034 0.00206 -0.00366 -0.00160 1.05329 D42 -3.07132 -0.00040 -0.00544 -0.00469 -0.01006 -3.08138 D43 -0.99391 0.00032 0.00006 0.00288 0.00294 -0.99097 D44 3.09823 -0.00058 0.00150 -0.01278 -0.01128 3.08695 D45 -1.16043 -0.00019 0.00090 -0.00627 -0.00538 -1.16581 D46 0.96069 -0.00027 0.00062 -0.00465 -0.00401 0.95667 D47 1.08358 0.00012 -0.00072 -0.00475 -0.00547 1.07811 D48 3.10810 0.00051 -0.00133 0.00176 0.00043 3.10853 D49 -1.05397 0.00043 -0.00160 0.00339 0.00180 -1.05217 D50 -1.02768 -0.00018 0.00091 -0.00768 -0.00676 -1.03444 D51 0.99685 0.00021 0.00031 -0.00117 -0.00086 0.99598 D52 3.11796 0.00013 0.00003 0.00046 0.00051 3.11847 D53 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00002 D54 -2.12878 -0.00008 0.00805 -0.00234 0.00567 -2.12311 D55 2.14144 -0.00050 0.00430 -0.00915 -0.00487 2.13657 D56 2.12889 0.00008 -0.00806 0.00229 -0.00573 2.12316 D57 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 D58 -2.01289 -0.00041 -0.00375 -0.00685 -0.01058 -2.02347 D59 -2.14135 0.00050 -0.00431 0.00913 0.00483 -2.13651 D60 2.01302 0.00041 0.00375 0.00680 0.01052 2.02355 D61 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00004 D62 -1.89900 0.00016 -0.00193 0.01023 0.00827 -1.89073 D63 2.27557 -0.00018 -0.00207 0.00579 0.00360 2.27917 D64 0.19284 -0.00002 -0.00033 0.00658 0.00625 0.19909 D65 1.89891 -0.00016 0.00194 -0.01022 -0.00825 1.89066 D66 -0.19293 0.00002 0.00034 -0.00657 -0.00622 -0.19916 D67 -2.27568 0.00018 0.00208 -0.00576 -0.00356 -2.27924 D68 0.00006 0.00000 -0.00002 -0.00001 -0.00003 0.00003 D69 2.11215 -0.00036 0.00002 -0.00772 -0.00771 2.10445 D70 -2.09627 -0.00033 0.00177 -0.00722 -0.00544 -2.10171 D71 -2.11200 0.00036 -0.00004 0.00767 0.00763 -2.10438 D72 0.00009 0.00000 -0.00001 -0.00004 -0.00005 0.00005 D73 2.07486 0.00003 0.00175 0.00046 0.00221 2.07707 D74 2.09645 0.00033 -0.00179 0.00713 0.00533 2.10178 D75 -2.07464 -0.00003 -0.00176 -0.00057 -0.00234 -2.07698 D76 0.00013 0.00000 0.00000 -0.00008 -0.00008 0.00005 D77 0.32101 0.00026 -0.00013 0.01215 0.01206 0.33307 D78 -1.77975 -0.00102 -0.00309 0.00097 -0.00216 -1.78191 D79 2.37465 0.00137 0.00471 0.02225 0.02705 2.40170 D80 -0.32098 -0.00026 0.00013 -0.01215 -0.01207 -0.33304 D81 1.77980 0.00102 0.00308 -0.00098 0.00215 1.78194 D82 -2.37461 -0.00137 -0.00471 -0.02226 -0.02706 -2.40167 Item Value Threshold Converged? Maximum Force 0.005116 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.059684 0.001800 NO RMS Displacement 0.008972 0.001200 NO Predicted change in Energy=-3.412248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.014177 0.669357 -0.666241 2 6 0 0.790834 1.294957 -0.026727 3 6 0 0.790719 -1.295010 -0.026737 4 6 0 2.014126 -0.669515 -0.666229 5 1 0 2.819513 1.278472 -1.070018 6 1 0 2.819379 -1.278696 -1.070071 7 6 0 -0.431806 0.776027 -0.825201 8 1 0 -0.405229 1.184252 -1.839002 9 6 0 -0.431870 -0.775978 -0.825222 10 1 0 -0.405293 -1.184181 -1.839031 11 1 0 0.816024 -2.387545 -0.051660 12 1 0 0.816223 2.387490 -0.051679 13 6 0 0.691429 -0.777424 1.434822 14 1 0 -0.218736 -1.176799 1.892290 15 1 0 1.535108 -1.169645 2.010557 16 6 0 0.691521 0.777385 1.434832 17 1 0 -0.218578 1.176855 1.892347 18 1 0 1.535276 1.169497 2.010532 19 8 0 -1.688975 -1.146660 -0.254042 20 8 0 -1.688854 1.146805 -0.253958 21 6 0 -2.291692 0.000084 0.310341 22 1 0 -2.168918 0.000044 1.404536 23 1 0 -3.358862 0.000145 0.062495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515559 0.000000 3 C 2.400948 2.589967 0.000000 4 C 1.338873 2.400949 1.515558 0.000000 5 H 1.087485 2.281286 3.439077 2.146241 0.000000 6 H 2.146239 3.439077 2.281288 1.087484 2.557168 7 C 2.453463 1.549742 2.534029 2.845601 3.299010 8 H 2.737519 2.174204 3.295654 3.265751 3.316501 9 C 2.845596 2.534042 1.549740 2.453468 3.853853 10 H 3.265713 3.295648 2.174198 2.737505 4.129821 11 H 3.340349 3.682673 1.093112 2.182835 4.300082 12 H 2.182833 1.093113 3.682672 3.340348 2.506014 13 C 2.873552 2.537867 1.553675 2.485072 3.876812 14 H 3.865264 3.288074 2.171551 3.433514 4.902507 15 H 3.282786 3.283099 2.172648 2.764918 4.139193 16 C 2.485074 1.553673 2.537882 2.873545 3.324712 17 H 3.433529 2.171569 3.288112 3.865276 4.244518 18 H 2.764887 2.172639 3.283081 3.282729 3.339301 19 O 4.145016 3.487494 2.494505 3.756397 5.183970 20 O 3.756378 2.494482 3.487459 4.145003 4.583521 21 C 4.465663 3.360399 3.360379 4.465660 5.446475 22 H 4.715335 3.533475 3.533434 4.715319 5.713339 23 H 5.463374 4.347928 4.347921 5.463377 6.410073 6 7 8 9 10 6 H 0.000000 7 C 3.853836 0.000000 8 H 4.129826 1.093227 0.000000 9 C 3.298984 1.552004 2.207025 0.000000 10 H 3.316435 2.207027 2.368433 1.093227 0.000000 11 H 2.506021 3.487640 4.176576 2.180089 2.476772 12 H 4.300078 2.180075 2.476742 3.487640 4.176549 13 C 3.324745 2.963540 3.970989 2.523806 3.476545 14 H 4.244538 3.353160 4.419488 2.755168 3.735989 15 H 3.339389 3.961807 4.911705 3.473560 4.310998 16 C 3.876827 2.523810 3.476548 2.963577 3.971011 17 H 4.902534 2.755213 3.736022 3.353242 4.419564 18 H 4.139164 3.473559 4.310997 3.961822 4.911695 19 O 4.583513 2.367154 3.097297 1.429673 2.039960 20 O 5.183943 1.429673 2.039966 2.367160 3.097334 21 C 5.446454 2.313162 3.095266 2.313161 3.095285 22 H 5.713314 2.931115 3.877304 2.931103 3.877305 23 H 6.410055 3.155575 3.706987 3.155582 3.707021 11 12 13 14 15 11 H 0.000000 12 H 4.775035 0.000000 13 C 2.194913 3.498848 0.000000 14 H 2.513080 4.189786 1.094155 0.000000 15 H 2.500620 4.174066 1.094122 1.757841 0.000000 16 C 3.498849 2.194926 1.554809 2.203785 2.198642 17 H 4.189811 2.513104 2.203781 2.353653 2.931800 18 H 4.174027 2.500652 2.198641 2.931832 2.339142 19 O 2.802815 4.336724 2.941924 2.601778 3.940006 20 O 4.336700 2.802789 3.495766 3.488089 4.570329 21 C 3.935698 3.935721 3.281461 2.860903 4.347805 22 H 4.090350 4.090419 2.964280 2.329393 3.931315 23 H 4.810798 4.810799 4.346580 3.820175 5.395767 16 17 18 19 20 16 C 0.000000 17 H 1.094156 0.000000 18 H 1.094123 1.757847 0.000000 19 O 3.495855 3.488234 4.570412 0.000000 20 O 2.941882 2.601777 3.939981 2.293464 0.000000 21 C 3.281499 2.861003 4.347857 1.413088 1.413087 22 H 2.964336 2.329521 3.931400 2.072717 2.072710 23 H 4.346610 3.820260 5.395815 2.050337 2.050341 21 22 23 21 C 0.000000 22 H 1.101062 0.000000 23 H 1.095573 1.793612 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 2.020103 0.669383 -0.666043 2 6 0 0.796091 1.294977 -0.027806 3 6 0 0.796058 -1.294990 -0.027679 4 6 0 2.020094 -0.669490 -0.665960 5 1 0 2.825829 1.278501 -1.069034 6 1 0 2.825777 -1.278666 -1.068953 7 6 0 -0.425721 0.775965 -0.827494 8 1 0 -0.398128 1.184138 -1.841288 9 6 0 -0.425735 -0.776039 -0.827432 10 1 0 -0.398116 -1.184295 -1.841193 11 1 0 0.821424 -2.387526 -0.052518 12 1 0 0.821470 2.387509 -0.052789 13 6 0 0.695267 -0.777330 1.433751 14 1 0 -0.215348 -1.176710 1.890315 15 1 0 1.538374 -1.169494 2.010364 16 6 0 0.695310 0.777479 1.433679 17 1 0 -0.215266 1.176943 1.890249 18 1 0 1.538467 1.169648 2.010216 19 8 0 -1.683408 -1.146731 -0.257510 20 8 0 -1.683361 1.146733 -0.257547 21 6 0 -2.286735 0.000023 0.306200 22 1 0 -2.165072 0.000044 1.400519 23 1 0 -3.353653 0.000037 0.057270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115833 1.1830264 1.0837358 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 677.1224519653 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= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone Prod Opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 0.000747 -0.000009 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850478 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 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 0.000031083 0.001066675 0.000237022 2 6 0.001107444 -0.000595776 -0.000412415 3 6 0.001109155 0.000595673 -0.000406454 4 6 0.000026870 -0.001066348 0.000227825 5 1 -0.000190296 -0.000434421 0.000044330 6 1 -0.000188557 0.000433983 0.000047988 7 6 -0.000807062 0.001275690 0.000980337 8 1 -0.000136320 0.000281451 -0.000623296 9 6 -0.000807034 -0.001273664 0.000978196 10 1 -0.000136536 -0.000281049 -0.000623310 11 1 -0.000148677 -0.000603807 0.000171591 12 1 -0.000147815 0.000603789 0.000173833 13 6 0.000142479 0.000258242 -0.000118104 14 1 -0.000333177 -0.000113409 0.000195128 15 1 0.000317823 0.000007469 0.000061348 16 6 0.000143790 -0.000260207 -0.000118699 17 1 -0.000333020 0.000114394 0.000193515 18 1 0.000316928 -0.000007600 0.000061824 19 8 0.000554225 0.001253844 -0.000660760 20 8 0.000552487 -0.001254367 -0.000663256 21 6 -0.000281080 -0.000000257 -0.000577800 22 1 0.000038836 -0.000000331 0.000822037 23 1 -0.000831546 0.000000024 0.000009120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001275690 RMS 0.000561661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000837495 RMS 0.000281937 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-04 DEPred=-3.41D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.50D-02 DXNew= 8.4853D-01 2.5511D-01 Trust test= 1.02D+00 RLast= 8.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01278 0.01609 Eigenvalues --- 0.01831 0.01970 0.02799 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05545 0.06555 0.06885 Eigenvalues --- 0.07451 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08457 0.08765 0.08870 0.10194 0.10269 Eigenvalues --- 0.11830 0.12032 0.12238 0.14981 0.15985 Eigenvalues --- 0.16309 0.19024 0.20784 0.23680 0.24184 Eigenvalues --- 0.25477 0.25784 0.27279 0.27765 0.27808 Eigenvalues --- 0.30073 0.32621 0.32906 0.32941 0.32943 Eigenvalues --- 0.33112 0.33159 0.33253 0.33287 0.33742 Eigenvalues --- 0.34293 0.35730 0.36092 0.36217 0.36758 Eigenvalues --- 0.38167 0.39337 0.51232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.63978037D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02861 -0.02861 Iteration 1 RMS(Cart)= 0.00481604 RMS(Int)= 0.00000763 Iteration 2 RMS(Cart)= 0.00001015 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86399 -0.00029 -0.00017 -0.00110 -0.00127 2.86272 R2 2.53010 0.00053 0.00012 0.00128 0.00140 2.53150 R3 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R4 2.92859 0.00083 -0.00002 0.00295 0.00292 2.93151 R5 2.06568 0.00060 -0.00002 0.00159 0.00156 2.06725 R6 2.93602 0.00016 0.00013 0.00072 0.00085 2.93686 R7 2.86399 -0.00029 -0.00017 -0.00110 -0.00127 2.86272 R8 2.92858 0.00083 -0.00002 0.00295 0.00293 2.93151 R9 2.06568 0.00060 -0.00002 0.00159 0.00156 2.06725 R10 2.93602 0.00016 0.00013 0.00072 0.00084 2.93686 R11 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R12 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06776 R13 2.93286 0.00083 0.00014 0.00308 0.00322 2.93608 R14 2.70169 -0.00042 -0.00043 -0.00194 -0.00237 2.69932 R15 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06776 R16 2.70169 -0.00042 -0.00043 -0.00194 -0.00237 2.69932 R17 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R18 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R19 2.93816 -0.00005 0.00008 -0.00016 -0.00009 2.93808 R20 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R21 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R22 2.67035 -0.00015 -0.00043 -0.00138 -0.00182 2.66853 R23 2.67035 -0.00015 -0.00043 -0.00138 -0.00181 2.66853 R24 2.08071 0.00082 0.00021 0.00281 0.00301 2.08372 R25 2.07033 0.00081 0.00012 0.00256 0.00268 2.07301 A1 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A2 2.12143 0.00023 0.00024 0.00222 0.00246 2.12390 A3 2.16536 -0.00029 -0.00031 -0.00258 -0.00289 2.16247 A4 1.85583 0.00005 -0.00014 0.00011 -0.00003 1.85580 A5 1.96512 0.00014 0.00009 0.00200 0.00208 1.96721 A6 1.88708 -0.00026 0.00002 -0.00168 -0.00166 1.88542 A7 1.91903 -0.00010 0.00004 -0.00030 -0.00026 1.91876 A8 1.89938 0.00022 -0.00002 0.00139 0.00137 1.90075 A9 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A10 1.85583 0.00005 -0.00014 0.00009 -0.00005 1.85579 A11 1.96513 0.00014 0.00009 0.00199 0.00208 1.96721 A12 1.88707 -0.00025 0.00002 -0.00167 -0.00165 1.88542 A13 1.91905 -0.00010 0.00004 -0.00031 -0.00028 1.91877 A14 1.89938 0.00022 -0.00002 0.00140 0.00138 1.90075 A15 1.93466 -0.00004 0.00001 -0.00144 -0.00143 1.93323 A16 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A17 2.16535 -0.00029 -0.00031 -0.00258 -0.00289 2.16247 A18 2.12144 0.00023 0.00024 0.00222 0.00246 2.12390 A19 1.91090 -0.00011 -0.00005 -0.00089 -0.00094 1.90995 A20 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A21 1.98337 0.00070 -0.00010 0.00578 0.00568 1.98905 A22 1.95347 0.00017 -0.00019 -0.00118 -0.00137 1.95210 A23 1.87032 -0.00020 0.00037 -0.00148 -0.00112 1.86920 A24 1.83311 -0.00041 -0.00008 -0.00173 -0.00181 1.83130 A25 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A26 1.91089 -0.00011 -0.00005 -0.00089 -0.00094 1.90995 A27 1.98340 0.00070 -0.00010 0.00576 0.00567 1.98906 A28 1.95347 0.00017 -0.00019 -0.00118 -0.00137 1.95210 A29 1.83310 -0.00041 -0.00008 -0.00172 -0.00180 1.83130 A30 1.87031 -0.00020 0.00037 -0.00148 -0.00111 1.86920 A31 1.90168 0.00003 -0.00013 0.00082 0.00069 1.90236 A32 1.90319 -0.00006 0.00013 -0.00096 -0.00083 1.90236 A33 1.91043 0.00009 0.00003 0.00036 0.00039 1.91081 A34 1.86563 0.00006 0.00014 0.00103 0.00117 1.86680 A35 1.94449 -0.00007 -0.00012 0.00031 0.00019 1.94468 A36 1.93738 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A37 1.91041 0.00009 0.00003 0.00037 0.00040 1.91081 A38 1.90170 0.00002 -0.00013 0.00080 0.00067 1.90237 A39 1.90318 -0.00006 0.00013 -0.00096 -0.00082 1.90236 A40 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94467 A41 1.93738 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A42 1.86564 0.00006 0.00014 0.00102 0.00116 1.86680 A43 1.90096 0.00084 -0.00006 0.00365 0.00360 1.90456 A44 1.90096 0.00084 -0.00006 0.00365 0.00359 1.90456 A45 1.89346 -0.00081 0.00014 -0.00300 -0.00286 1.89060 A46 1.92764 0.00015 0.00017 0.00036 0.00053 1.92817 A47 1.90198 0.00033 0.00020 0.00259 0.00279 1.90476 A48 1.92763 0.00015 0.00017 0.00036 0.00053 1.92816 A49 1.90198 0.00033 0.00020 0.00259 0.00279 1.90477 A50 1.91073 -0.00014 -0.00087 -0.00281 -0.00368 1.90706 D1 -1.02875 -0.00012 -0.00001 -0.00029 -0.00030 -1.02906 D2 -3.13133 -0.00011 -0.00002 -0.00116 -0.00118 -3.13251 D3 1.00849 0.00004 -0.00010 0.00055 0.00045 1.00894 D4 2.12930 -0.00009 0.00014 -0.00155 -0.00141 2.12788 D5 0.02672 -0.00008 0.00014 -0.00242 -0.00229 0.02444 D6 -2.11664 0.00007 0.00006 -0.00071 -0.00066 -2.11730 D7 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D8 -3.12476 0.00003 0.00018 -0.00122 -0.00105 -3.12580 D9 3.12469 -0.00002 -0.00015 0.00130 0.00115 3.12584 D10 -0.00009 0.00000 0.00002 0.00013 0.00015 0.00006 D11 -1.17285 -0.00005 0.00023 0.00216 0.00239 -1.17046 D12 0.97568 -0.00001 -0.00001 -0.00022 -0.00023 0.97545 D13 3.01994 -0.00018 -0.00014 0.00088 0.00074 3.02067 D14 0.95923 0.00010 0.00027 0.00447 0.00474 0.96397 D15 3.10776 0.00013 0.00003 0.00209 0.00212 3.10987 D16 -1.13117 -0.00004 -0.00010 0.00319 0.00308 -1.12809 D17 3.08134 0.00011 0.00029 0.00338 0.00367 3.08501 D18 -1.05332 0.00015 0.00005 0.00100 0.00104 -1.05227 D19 0.99094 -0.00002 -0.00008 0.00209 0.00201 0.99295 D20 -0.95671 -0.00004 0.00012 -0.00039 -0.00028 -0.95698 D21 -3.08698 -0.00004 0.00032 -0.00151 -0.00118 -3.08817 D22 1.16576 -0.00009 0.00016 -0.00265 -0.00249 1.16327 D23 1.05213 0.00000 -0.00005 -0.00043 -0.00048 1.05165 D24 -1.07814 0.00000 0.00016 -0.00155 -0.00139 -1.07953 D25 -3.10859 -0.00005 -0.00001 -0.00268 -0.00269 -3.11128 D26 -3.11851 -0.00002 -0.00001 -0.00081 -0.00082 -3.11934 D27 1.03440 -0.00001 0.00020 -0.00193 -0.00173 1.03267 D28 -0.99605 -0.00006 0.00003 -0.00306 -0.00304 -0.99908 D29 1.02873 0.00012 0.00001 0.00035 0.00036 1.02909 D30 -2.12921 0.00009 -0.00016 0.00144 0.00128 -2.12793 D31 3.13133 0.00011 0.00002 0.00119 0.00121 3.13254 D32 -0.02660 0.00007 -0.00016 0.00228 0.00213 -0.02447 D33 -1.00851 -0.00004 0.00010 -0.00050 -0.00040 -1.00891 D34 2.11674 -0.00007 -0.00008 0.00059 0.00052 2.11726 D35 -0.97570 0.00001 0.00002 0.00023 0.00025 -0.97545 D36 1.17282 0.00005 -0.00023 -0.00215 -0.00237 1.17044 D37 -3.01996 0.00018 0.00015 -0.00087 -0.00072 -3.02069 D38 -3.10780 -0.00013 -0.00003 -0.00206 -0.00208 -3.10988 D39 -0.95928 -0.00009 -0.00027 -0.00443 -0.00470 -0.96398 D40 1.13112 0.00004 0.00010 -0.00316 -0.00305 1.12807 D41 1.05329 -0.00015 -0.00005 -0.00098 -0.00102 1.05227 D42 -3.08138 -0.00011 -0.00029 -0.00335 -0.00364 -3.08502 D43 -0.99097 0.00002 0.00008 -0.00208 -0.00199 -0.99296 D44 3.08695 0.00004 -0.00032 0.00154 0.00122 3.08817 D45 -1.16581 0.00009 -0.00015 0.00269 0.00254 -1.16328 D46 0.95667 0.00004 -0.00011 0.00043 0.00031 0.95699 D47 1.07811 0.00000 -0.00016 0.00159 0.00144 1.07954 D48 3.10853 0.00005 0.00001 0.00274 0.00275 3.11128 D49 -1.05217 0.00000 0.00005 0.00047 0.00053 -1.05164 D50 -1.03444 0.00001 -0.00019 0.00197 0.00178 -1.03266 D51 0.99598 0.00006 -0.00002 0.00312 0.00310 0.99908 D52 3.11847 0.00002 0.00001 0.00086 0.00087 3.11934 D53 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D54 -2.12311 0.00013 0.00016 0.00224 0.00240 -2.12071 D55 2.13657 0.00052 -0.00014 0.00557 0.00543 2.14200 D56 2.12316 -0.00013 -0.00016 -0.00228 -0.00244 2.12072 D57 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D58 -2.02347 0.00038 -0.00030 0.00331 0.00301 -2.02046 D59 -2.13651 -0.00052 0.00014 -0.00561 -0.00547 -2.14199 D60 2.02355 -0.00039 0.00030 -0.00336 -0.00306 2.02049 D61 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00002 D62 -1.89073 0.00006 0.00024 -0.00248 -0.00225 -1.89298 D63 2.27917 -0.00010 0.00010 -0.00394 -0.00384 2.27534 D64 0.19909 0.00000 0.00018 -0.00100 -0.00082 0.19826 D65 1.89066 -0.00006 -0.00024 0.00253 0.00230 1.89295 D66 -0.19916 0.00000 -0.00018 0.00104 0.00087 -0.19829 D67 -2.27924 0.00010 -0.00010 0.00398 0.00388 -2.27536 D68 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D69 2.10445 0.00005 -0.00022 0.00141 0.00119 2.10564 D70 -2.10171 0.00005 -0.00016 0.00189 0.00174 -2.09997 D71 -2.10438 -0.00005 0.00022 -0.00149 -0.00127 -2.10564 D72 0.00005 0.00000 0.00000 -0.00004 -0.00005 0.00000 D73 2.07707 0.00000 0.00006 0.00044 0.00050 2.07758 D74 2.10178 -0.00005 0.00015 -0.00197 -0.00182 2.09997 D75 -2.07698 0.00000 -0.00007 -0.00053 -0.00059 -2.07757 D76 0.00005 0.00000 0.00000 -0.00004 -0.00005 0.00000 D77 0.33307 -0.00015 0.00035 -0.00232 -0.00197 0.33110 D78 -1.78191 0.00009 -0.00006 -0.00107 -0.00113 -1.78304 D79 2.40170 -0.00004 0.00077 0.00054 0.00131 2.40301 D80 -0.33304 0.00015 -0.00035 0.00230 0.00195 -0.33109 D81 1.78194 -0.00009 0.00006 0.00105 0.00111 1.78305 D82 -2.40167 0.00004 -0.00077 -0.00055 -0.00133 -2.40300 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.027521 0.001800 NO RMS Displacement 0.004813 0.001200 NO Predicted change in Energy=-3.114870D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013524 0.669727 -0.665817 2 6 0 0.791825 1.295656 -0.025077 3 6 0 0.791711 -1.295713 -0.025092 4 6 0 2.013459 -0.669886 -0.665838 5 1 0 2.819061 1.275974 -1.072224 6 1 0 2.818960 -1.276199 -1.072218 7 6 0 -0.433242 0.776882 -0.822937 8 1 0 -0.405441 1.184077 -1.838178 9 6 0 -0.433311 -0.776826 -0.822948 10 1 0 -0.405537 -1.184011 -1.838194 11 1 0 0.815976 -2.389141 -0.048175 12 1 0 0.816182 2.389081 -0.048160 13 6 0 0.696661 -0.777412 1.436969 14 1 0 -0.211921 -1.177171 1.898383 15 1 0 1.543799 -1.168114 2.009242 16 6 0 0.696725 0.777351 1.436979 17 1 0 -0.211825 1.177176 1.898397 18 1 0 1.543898 1.167974 2.009254 19 8 0 -1.692292 -1.144691 -0.257242 20 8 0 -1.692183 1.144852 -0.257206 21 6 0 -2.299564 0.000101 0.303806 22 1 0 -2.183481 0.000081 1.400336 23 1 0 -3.367470 0.000151 0.052873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514888 0.000000 3 C 2.401315 2.591369 0.000000 4 C 1.339614 2.401316 1.514887 0.000000 5 H 1.087011 2.281796 3.438054 2.144882 0.000000 6 H 2.144882 3.438055 2.281796 1.087011 2.552174 7 C 2.454146 1.551289 2.536280 2.846781 3.299805 8 H 2.736855 2.175599 3.296940 3.265369 3.315501 9 C 2.846789 2.536284 1.551288 2.454139 3.854096 10 H 3.265374 3.296940 2.175596 2.736838 4.127502 11 H 3.342496 3.684948 1.093940 2.184332 4.300476 12 H 2.184332 1.093940 3.684948 3.342496 2.509828 13 C 2.872291 2.538552 1.554122 2.483408 3.875182 14 H 3.865070 3.289692 2.172806 3.432912 4.901967 15 H 3.279366 3.282389 2.172656 2.761315 4.134646 16 C 2.483404 1.554120 2.538557 2.872302 3.324009 17 H 3.432911 2.172809 3.289692 3.865078 4.245070 18 H 2.761305 2.172653 3.282393 3.279380 3.336647 19 O 4.146339 3.489990 2.499395 3.758322 5.184219 20 O 3.758320 2.499383 3.489980 4.146328 4.586150 21 C 4.471163 3.367983 3.367979 4.471158 5.451755 22 H 4.725703 3.544398 3.544389 4.725699 5.724237 23 H 5.469913 4.357079 4.357078 5.469907 6.416131 6 7 8 9 10 6 H 0.000000 7 C 3.854101 0.000000 8 H 4.127519 1.094210 0.000000 9 C 3.299814 1.553708 2.208305 0.000000 10 H 3.315508 2.208306 2.368088 1.094210 0.000000 11 H 2.509830 3.490631 4.178978 2.181869 2.479637 12 H 4.300476 2.181863 2.479629 3.490630 4.178972 13 C 3.323998 2.966427 3.973495 2.526670 3.479491 14 H 4.245058 3.357512 4.424345 2.759516 3.741596 15 H 3.336632 3.963955 4.912737 3.476114 4.313111 16 C 3.875180 2.526667 3.479490 2.966432 3.973497 17 H 4.901965 2.759515 3.741595 3.357514 4.424346 18 H 4.134639 3.476111 4.313110 3.963959 4.912737 19 O 4.586161 2.365938 3.094917 1.428419 2.038797 20 O 5.184220 1.428421 2.038803 2.365940 3.094929 21 C 5.451758 2.314324 3.094770 2.314323 3.094773 22 H 5.724232 2.934229 3.879594 2.934224 3.879591 23 H 6.416137 3.159121 3.708284 3.159121 3.708291 11 12 13 14 15 11 H 0.000000 12 H 4.778222 0.000000 13 C 2.194894 3.499511 0.000000 14 H 2.512874 4.190964 1.094637 0.000000 15 H 2.500719 4.173245 1.094435 1.759240 0.000000 16 C 3.499511 2.194899 1.554764 2.204243 2.197693 17 H 4.190959 2.512886 2.204241 2.354347 2.931704 18 H 4.173242 2.500726 2.197691 2.931705 2.336088 19 O 2.807806 4.338630 2.951668 2.615200 3.950922 20 O 4.338625 2.807792 3.503127 3.497074 4.578010 21 C 3.941948 3.941951 3.296353 2.878696 4.364020 22 H 4.099184 4.099200 2.983463 2.349685 3.953235 23 H 4.818729 4.818728 4.363196 3.840505 5.414128 16 17 18 19 20 16 C 0.000000 17 H 1.094637 0.000000 18 H 1.094435 1.759243 0.000000 19 O 3.503146 3.497089 4.578029 0.000000 20 O 2.951643 2.615173 3.950898 2.289543 0.000000 21 C 3.296353 2.878694 4.364021 1.412127 1.412127 22 H 2.983468 2.349691 3.953241 2.073483 2.073480 23 H 4.363194 3.840500 5.414127 2.052573 2.052578 21 22 23 21 C 0.000000 22 H 1.102657 0.000000 23 H 1.096992 1.793734 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 2.017723 0.669792 -0.672276 2 6 0 0.797520 1.295683 -0.028654 3 6 0 0.797515 -1.295686 -0.028614 4 6 0 2.017714 -0.669822 -0.672268 5 1 0 2.822269 1.276064 -1.080605 6 1 0 2.822275 -1.276109 -1.080544 7 6 0 -0.429413 0.776841 -0.823597 8 1 0 -0.404036 1.184016 -1.838910 9 6 0 -0.429417 -0.776867 -0.823574 10 1 0 -0.404033 -1.184072 -1.838874 11 1 0 0.821772 -2.389113 -0.051731 12 1 0 0.821777 2.389109 -0.051819 13 6 0 0.705910 -0.777357 1.433658 14 1 0 -0.201559 -1.177144 1.897233 15 1 0 1.554419 -1.168012 2.003928 16 6 0 0.705909 0.777406 1.433633 17 1 0 -0.201561 1.177203 1.897196 18 1 0 1.554420 1.168076 2.003891 19 8 0 -1.687038 -1.144773 -0.254877 20 8 0 -1.687024 1.144771 -0.254890 21 6 0 -2.293025 0.000006 0.307585 22 1 0 -2.174343 0.000014 1.403836 23 1 0 -3.361523 0.000006 0.059185 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116271 1.1797056 1.0812188 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 676.7340617079 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= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone Prod Opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000015 -0.001517 -0.000004 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876151 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0092 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 -0.000079195 -0.000006813 0.000002582 2 6 0.000164428 -0.000129930 -0.000055127 3 6 0.000163913 0.000129629 -0.000053866 4 6 -0.000075798 0.000007286 0.000008337 5 1 -0.000060481 -0.000054305 0.000023183 6 1 -0.000061599 0.000054194 0.000021146 7 6 -0.000171818 0.000357955 0.000058399 8 1 -0.000000064 0.000109400 -0.000043667 9 6 -0.000171643 -0.000357825 0.000057070 10 1 0.000000133 -0.000109165 -0.000043912 11 1 -0.000027990 -0.000069164 0.000037899 12 1 -0.000027625 0.000069152 0.000038806 13 6 -0.000081043 0.000173156 -0.000142564 14 1 -0.000135116 -0.000009216 0.000079372 15 1 0.000028324 -0.000071849 0.000015163 16 6 -0.000080148 -0.000174005 -0.000142157 17 1 -0.000135179 0.000009855 0.000079231 18 1 0.000028003 0.000071997 0.000015486 19 8 0.000255183 -0.000255000 -0.000147085 20 8 0.000254657 0.000254726 -0.000148664 21 6 -0.000052221 -0.000000269 0.000597210 22 1 0.000147356 -0.000000172 0.000008220 23 1 0.000117921 0.000000364 -0.000265062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597210 RMS 0.000143863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329587 RMS 0.000089182 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.57D-05 DEPred=-3.11D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6272D-02 Trust test= 8.24D-01 RLast= 2.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01281 0.01610 Eigenvalues --- 0.01828 0.01998 0.02940 0.03131 0.03611 Eigenvalues --- 0.04185 0.04415 0.04523 0.04929 0.04931 Eigenvalues --- 0.05187 0.05198 0.05729 0.06549 0.06889 Eigenvalues --- 0.07449 0.07644 0.07762 0.07814 0.08130 Eigenvalues --- 0.08173 0.08871 0.09504 0.10262 0.10293 Eigenvalues --- 0.11818 0.11997 0.12223 0.14581 0.15987 Eigenvalues --- 0.16330 0.19028 0.21023 0.23985 0.24197 Eigenvalues --- 0.25494 0.25786 0.27743 0.27810 0.28335 Eigenvalues --- 0.30265 0.32552 0.32906 0.32943 0.32947 Eigenvalues --- 0.33055 0.33149 0.33159 0.33287 0.33478 Eigenvalues --- 0.33881 0.35270 0.36084 0.36217 0.36237 Eigenvalues --- 0.38292 0.39340 0.51068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.82394638D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84462 0.16834 -0.01295 Iteration 1 RMS(Cart)= 0.00206679 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R2 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R3 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R4 2.93151 -0.00021 -0.00046 0.00020 -0.00026 2.93125 R5 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R6 2.93686 -0.00003 -0.00007 -0.00003 -0.00011 2.93676 R7 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R8 2.93151 -0.00021 -0.00046 0.00020 -0.00026 2.93125 R9 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R10 2.93686 -0.00003 -0.00007 -0.00003 -0.00011 2.93676 R11 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R12 2.06776 0.00008 -0.00029 0.00060 0.00030 2.06806 R13 2.93608 0.00033 -0.00044 0.00218 0.00174 2.93782 R14 2.69932 -0.00031 0.00017 -0.00078 -0.00060 2.69872 R15 2.06776 0.00008 -0.00029 0.00060 0.00030 2.06806 R16 2.69932 -0.00031 0.00018 -0.00078 -0.00060 2.69872 R17 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R18 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R19 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R20 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R21 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R22 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 R23 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 R24 2.08372 0.00002 -0.00037 0.00055 0.00017 2.08389 R25 2.07301 -0.00005 -0.00036 0.00035 -0.00001 2.07300 A1 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A2 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A3 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A4 1.85580 0.00003 -0.00006 0.00048 0.00042 1.85622 A5 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96767 A6 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A7 1.91876 0.00000 0.00006 -0.00015 -0.00010 1.91867 A8 1.90075 -0.00011 -0.00022 -0.00088 -0.00110 1.89965 A9 1.93324 0.00000 0.00023 -0.00061 -0.00039 1.93285 A10 1.85579 0.00003 -0.00006 0.00048 0.00043 1.85622 A11 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96767 A12 1.88542 0.00005 0.00027 0.00040 0.00067 1.88609 A13 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A14 1.90075 -0.00011 -0.00022 -0.00088 -0.00110 1.89965 A15 1.93323 0.00000 0.00023 -0.00060 -0.00038 1.93285 A16 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A17 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A18 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A19 1.90995 0.00006 0.00012 0.00025 0.00038 1.91033 A20 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A21 1.98905 -0.00018 -0.00093 -0.00028 -0.00121 1.98784 A22 1.95210 0.00000 0.00013 0.00083 0.00096 1.95306 A23 1.86920 0.00004 0.00034 -0.00003 0.00031 1.86952 A24 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83114 A25 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A26 1.90995 0.00006 0.00012 0.00025 0.00038 1.91033 A27 1.98906 -0.00018 -0.00092 -0.00030 -0.00122 1.98784 A28 1.95210 0.00000 0.00013 0.00083 0.00096 1.95306 A29 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83114 A30 1.86920 0.00005 0.00034 -0.00002 0.00032 1.86951 A31 1.90236 0.00002 -0.00017 0.00038 0.00022 1.90258 A32 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A33 1.91081 0.00003 -0.00005 0.00013 0.00008 1.91090 A34 1.86680 0.00000 -0.00012 0.00008 -0.00003 1.86676 A35 1.94468 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A36 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A37 1.91081 0.00003 -0.00005 0.00014 0.00009 1.91090 A38 1.90237 0.00002 -0.00016 0.00037 0.00021 1.90258 A39 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A40 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A41 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A42 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A43 1.90456 -0.00019 -0.00058 0.00033 -0.00025 1.90430 A44 1.90456 -0.00019 -0.00058 0.00033 -0.00025 1.90431 A45 1.89060 0.00017 0.00051 -0.00057 -0.00006 1.89054 A46 1.92817 -0.00003 0.00000 0.00036 0.00035 1.92852 A47 1.90476 -0.00016 -0.00034 -0.00084 -0.00119 1.90358 A48 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92852 A49 1.90477 -0.00016 -0.00034 -0.00085 -0.00119 1.90358 A50 1.90706 0.00022 0.00018 0.00149 0.00167 1.90873 D1 -1.02906 0.00000 0.00004 -0.00001 0.00003 -1.02903 D2 -3.13251 -0.00003 0.00018 -0.00058 -0.00041 -3.13291 D3 1.00894 -0.00009 -0.00011 -0.00058 -0.00070 1.00824 D4 2.12788 0.00003 0.00028 -0.00051 -0.00022 2.12766 D5 0.02444 -0.00001 0.00042 -0.00108 -0.00066 0.02378 D6 -2.11730 -0.00006 0.00013 -0.00108 -0.00095 -2.11825 D7 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 D8 -3.12580 0.00003 0.00024 -0.00054 -0.00030 -3.12610 D9 3.12584 -0.00003 -0.00025 0.00053 0.00028 3.12612 D10 0.00006 0.00000 -0.00001 -0.00002 -0.00003 0.00002 D11 -1.17046 -0.00006 -0.00027 -0.00126 -0.00153 -1.17198 D12 0.97545 -0.00003 0.00003 -0.00029 -0.00026 0.97519 D13 3.02067 -0.00005 -0.00018 -0.00121 -0.00139 3.01928 D14 0.96397 0.00000 -0.00061 -0.00014 -0.00075 0.96322 D15 3.10987 0.00003 -0.00032 0.00083 0.00052 3.11039 D16 -1.12809 0.00001 -0.00053 -0.00010 -0.00062 -1.12871 D17 3.08501 -0.00008 -0.00044 -0.00155 -0.00199 3.08302 D18 -1.05227 -0.00005 -0.00014 -0.00058 -0.00072 -1.05299 D19 0.99295 -0.00006 -0.00035 -0.00151 -0.00186 0.99110 D20 -0.95698 0.00008 0.00010 0.00055 0.00064 -0.95634 D21 -3.08817 0.00005 0.00033 0.00054 0.00087 -3.08730 D22 1.16327 0.00006 0.00046 0.00052 0.00097 1.16424 D23 1.05165 0.00008 0.00005 0.00088 0.00093 1.05258 D24 -1.07953 0.00006 0.00029 0.00087 0.00115 -1.07838 D25 -3.11128 0.00006 0.00041 0.00084 0.00126 -3.11002 D26 -3.11934 0.00000 0.00012 -0.00027 -0.00014 -3.11948 D27 1.03267 -0.00002 0.00036 -0.00028 0.00008 1.03275 D28 -0.99908 -0.00001 0.00048 -0.00030 0.00019 -0.99890 D29 1.02909 0.00000 -0.00005 0.00000 -0.00006 1.02903 D30 -2.12793 -0.00003 -0.00027 0.00052 0.00025 -2.12768 D31 3.13254 0.00003 -0.00018 0.00056 0.00038 3.13292 D32 -0.02447 0.00001 -0.00040 0.00108 0.00068 -0.02379 D33 -1.00891 0.00009 0.00011 0.00057 0.00067 -1.00824 D34 2.11726 0.00006 -0.00012 0.00109 0.00098 2.11823 D35 -0.97545 0.00003 -0.00003 0.00029 0.00026 -0.97520 D36 1.17044 0.00006 0.00027 0.00126 0.00153 1.17198 D37 -3.02069 0.00005 0.00018 0.00122 0.00140 -3.01929 D38 -3.10988 -0.00003 0.00031 -0.00083 -0.00051 -3.11040 D39 -0.96398 0.00000 0.00061 0.00015 0.00076 -0.96322 D40 1.12807 -0.00001 0.00052 0.00011 0.00063 1.12870 D41 1.05227 0.00005 0.00014 0.00058 0.00072 1.05298 D42 -3.08502 0.00008 0.00044 0.00156 0.00199 -3.08303 D43 -0.99296 0.00006 0.00035 0.00151 0.00186 -0.99111 D44 3.08817 -0.00005 -0.00034 -0.00054 -0.00087 3.08730 D45 -1.16328 -0.00006 -0.00046 -0.00051 -0.00097 -1.16425 D46 0.95699 -0.00008 -0.00010 -0.00055 -0.00065 0.95634 D47 1.07954 -0.00006 -0.00029 -0.00087 -0.00116 1.07838 D48 3.11128 -0.00006 -0.00042 -0.00084 -0.00126 3.11002 D49 -1.05164 -0.00008 -0.00006 -0.00088 -0.00094 -1.05258 D50 -1.03266 0.00002 -0.00036 0.00028 -0.00008 -1.03275 D51 0.99908 0.00001 -0.00049 0.00031 -0.00018 0.99889 D52 3.11934 0.00000 -0.00013 0.00027 0.00014 3.11948 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.12071 -0.00006 -0.00030 -0.00063 -0.00093 -2.12164 D55 2.14200 -0.00017 -0.00091 -0.00078 -0.00169 2.14032 D56 2.12072 0.00006 0.00030 0.00063 0.00094 2.12165 D57 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D58 -2.02046 -0.00011 -0.00060 -0.00015 -0.00076 -2.02122 D59 -2.14199 0.00017 0.00091 0.00077 0.00168 -2.14030 D60 2.02049 0.00011 0.00061 0.00014 0.00075 2.02124 D61 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D62 -1.89298 0.00010 0.00046 0.00202 0.00248 -1.89050 D63 2.27534 0.00010 0.00064 0.00190 0.00254 2.27788 D64 0.19826 0.00003 0.00021 0.00116 0.00137 0.19963 D65 1.89295 -0.00010 -0.00046 -0.00201 -0.00247 1.89048 D66 -0.19829 -0.00003 -0.00022 -0.00114 -0.00136 -0.19965 D67 -2.27536 -0.00010 -0.00065 -0.00189 -0.00253 -2.27790 D68 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D69 2.10564 0.00004 -0.00029 0.00040 0.00011 2.10575 D70 -2.09997 0.00004 -0.00034 0.00044 0.00010 -2.09987 D71 -2.10564 -0.00004 0.00030 -0.00040 -0.00010 -2.10575 D72 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D73 2.07758 -0.00001 -0.00005 0.00004 -0.00001 2.07757 D74 2.09997 -0.00004 0.00035 -0.00045 -0.00010 2.09987 D75 -2.07757 0.00001 0.00006 -0.00005 0.00001 -2.07756 D76 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D77 0.33110 0.00008 0.00046 0.00187 0.00233 0.33343 D78 -1.78304 0.00003 0.00015 0.00157 0.00172 -1.78132 D79 2.40301 -0.00011 0.00015 0.00004 0.00019 2.40321 D80 -0.33109 -0.00008 -0.00046 -0.00187 -0.00233 -0.33342 D81 1.78305 -0.00003 -0.00014 -0.00158 -0.00172 1.78133 D82 -2.40300 0.00011 -0.00014 -0.00005 -0.00020 -2.40320 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012635 0.001800 NO RMS Displacement 0.002067 0.001200 NO Predicted change in Energy=-3.881418D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013893 0.669682 -0.665620 2 6 0 0.791982 1.295685 -0.025869 3 6 0 0.791868 -1.295742 -0.025882 4 6 0 2.013833 -0.669840 -0.665629 5 1 0 2.819641 1.275640 -1.071695 6 1 0 2.819536 -1.275864 -1.071694 7 6 0 -0.432871 0.777343 -0.824068 8 1 0 -0.405746 1.185575 -1.839082 9 6 0 -0.432938 -0.777286 -0.824079 10 1 0 -0.405839 -1.185507 -1.839099 11 1 0 0.815998 -2.389316 -0.048427 12 1 0 0.816207 2.389256 -0.048406 13 6 0 0.694296 -0.777336 1.435915 14 1 0 -0.215346 -1.176833 1.896015 15 1 0 1.540446 -1.168466 2.009528 16 6 0 0.694366 0.777274 1.435923 17 1 0 -0.215240 1.176847 1.896027 18 1 0 1.540551 1.168322 2.009538 19 8 0 -1.690889 -1.144852 -0.256696 20 8 0 -1.690786 1.145009 -0.256667 21 6 0 -2.296207 0.000098 0.306706 22 1 0 -2.176795 0.000081 1.402969 23 1 0 -3.364445 0.000147 0.057226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514671 0.000000 3 C 2.401146 2.591427 0.000000 4 C 1.339522 2.401146 1.514671 0.000000 5 H 1.086881 2.281569 3.437672 2.144553 0.000000 6 H 2.144553 3.437672 2.281569 1.086881 2.551504 7 C 2.454252 1.551149 2.536684 2.847070 3.299766 8 H 2.738214 2.175871 3.298319 3.267097 3.316642 9 C 2.847070 2.536685 1.551149 2.454249 3.854229 10 H 3.267091 3.298316 2.175870 2.738204 4.129149 11 H 3.342656 3.685148 1.094072 2.184569 4.300414 12 H 2.184569 1.094072 3.685148 3.342656 2.510182 13 C 2.872568 2.538458 1.554065 2.483791 3.875552 14 H 3.865372 3.289634 2.173087 3.433409 4.902353 15 H 3.280146 3.282542 2.172432 2.762098 4.135689 16 C 2.483789 1.554064 2.538459 2.872569 3.324652 17 H 3.433408 2.173086 3.289635 3.865372 4.245897 18 H 2.762095 2.172432 3.282541 3.280145 3.337902 19 O 4.145499 3.489147 2.498024 3.757370 5.183424 20 O 3.757370 2.498020 3.489140 4.145496 4.585334 21 C 4.468862 3.365421 3.365416 4.468859 5.449669 22 H 4.721154 3.540312 3.540301 4.721150 5.719737 23 H 5.467843 4.354447 4.354443 5.467841 6.414380 6 7 8 9 10 6 H 0.000000 7 C 3.854235 0.000000 8 H 4.129166 1.094369 0.000000 9 C 3.299770 1.554628 2.209931 0.000000 10 H 3.316643 2.209931 2.371082 1.094369 0.000000 11 H 2.510182 3.491277 4.180783 2.181769 2.479626 12 H 4.300414 2.181768 2.479625 3.491277 4.180778 13 C 3.324647 2.965646 3.973502 2.525516 3.478882 14 H 4.245894 3.356333 4.423593 2.757879 3.739979 15 H 3.337894 3.963511 4.913346 3.475139 4.312800 16 C 3.875547 2.525514 3.478881 2.965649 3.973503 17 H 4.902349 2.757877 3.739975 3.356338 4.423597 18 H 4.135679 3.475138 4.312801 3.963513 4.913344 19 O 4.585337 2.366295 3.096196 1.428100 2.038873 20 O 5.183426 1.428101 2.038875 2.366296 3.096205 21 C 5.449669 2.314040 3.095740 2.314038 3.095744 22 H 5.719731 2.933446 3.879808 2.933442 3.879808 23 H 6.414381 3.158297 3.708790 3.158297 3.708797 11 12 13 14 15 11 H 0.000000 12 H 4.778572 0.000000 13 C 2.194667 3.499339 0.000000 14 H 2.512895 4.190688 1.094869 0.000000 15 H 2.500096 4.173368 1.094524 1.759477 0.000000 16 C 3.499339 2.194667 1.554609 2.204040 2.197903 17 H 4.190688 2.512895 2.204039 2.353679 2.931860 18 H 4.173366 2.500098 2.197902 2.931861 2.336787 19 O 2.806518 4.338068 2.947730 2.610061 3.946879 20 O 4.338062 2.806517 3.499837 3.493124 4.574786 21 C 3.939700 3.939708 3.289776 2.870723 4.357183 22 H 4.095434 4.095450 2.974664 2.339979 3.943513 23 H 4.816305 4.816311 4.356449 3.831873 5.406948 16 17 18 19 20 16 C 0.000000 17 H 1.094869 0.000000 18 H 1.094524 1.759477 0.000000 19 O 3.499852 3.493142 4.574800 0.000000 20 O 2.947718 2.610046 3.946868 2.289861 0.000000 21 C 3.289781 2.870732 4.357189 1.412354 1.412354 22 H 2.974673 2.339997 3.943524 2.073998 2.073996 23 H 4.356452 3.831880 5.406953 2.051916 2.051919 21 22 23 21 C 0.000000 22 H 1.102747 0.000000 23 H 1.096984 1.794864 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 2.018646 0.669751 -0.669544 2 6 0 0.797446 1.295713 -0.028396 3 6 0 0.797439 -1.295714 -0.028372 4 6 0 2.018642 -0.669771 -0.669534 5 1 0 2.823901 1.275737 -1.076555 6 1 0 2.823901 -1.275767 -1.076518 7 6 0 -0.428304 0.777308 -0.825176 8 1 0 -0.402364 1.185528 -1.840227 9 6 0 -0.428306 -0.777320 -0.825166 10 1 0 -0.402359 -1.185554 -1.840210 11 1 0 0.821588 -2.389287 -0.050930 12 1 0 0.821599 2.389285 -0.050975 13 6 0 0.701529 -0.777292 1.433529 14 1 0 -0.207566 -1.176820 1.894682 15 1 0 1.548355 -1.168379 2.006173 16 6 0 0.701535 0.777318 1.433515 17 1 0 -0.207558 1.176859 1.894661 18 1 0 1.548364 1.168409 2.006151 19 8 0 -1.685588 -1.144931 -0.256330 20 8 0 -1.685580 1.144931 -0.256332 21 6 0 -2.290304 0.000003 0.307754 22 1 0 -2.169630 0.000005 1.403878 23 1 0 -3.358829 0.000004 0.059503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115108 1.1809858 1.0821727 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 676.8650790576 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone Prod Opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000587 0.000000 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879981 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0092 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 -0.000069953 0.000046091 0.000037242 2 6 0.000071285 -0.000033192 -0.000026586 3 6 0.000071075 0.000033040 -0.000026306 4 6 -0.000068848 -0.000046040 0.000039129 5 1 -0.000000405 0.000008744 -0.000004114 6 1 -0.000000889 -0.000008771 -0.000004983 7 6 -0.000052521 0.000088666 -0.000018989 8 1 -0.000019508 -0.000013604 0.000027675 9 6 -0.000052356 -0.000088494 -0.000019318 10 1 -0.000019527 0.000013712 0.000027608 11 1 -0.000000195 0.000013167 0.000003701 12 1 -0.000000167 -0.000013157 0.000003822 13 6 0.000002831 0.000058926 0.000021642 14 1 0.000043204 -0.000008644 -0.000009910 15 1 -0.000010290 -0.000010666 0.000020248 16 6 0.000002803 -0.000059172 0.000021828 17 1 0.000043049 0.000008775 -0.000009767 18 1 -0.000010295 0.000010775 0.000020242 19 8 0.000071808 -0.000089263 -0.000084026 20 8 0.000071746 0.000089066 -0.000084643 21 6 -0.000226152 -0.000000031 0.000207323 22 1 0.000059618 -0.000000083 -0.000115689 23 1 0.000093687 0.000000155 -0.000026128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226152 RMS 0.000057722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109338 RMS 0.000024730 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.83D-06 DEPred=-3.88D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2878D-02 Trust test= 9.87D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01118 0.01256 0.01610 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04568 0.04931 0.05031 Eigenvalues --- 0.05185 0.05195 0.05829 0.06550 0.06911 Eigenvalues --- 0.07441 0.07645 0.07763 0.07817 0.08173 Eigenvalues --- 0.08773 0.08870 0.09291 0.10262 0.10340 Eigenvalues --- 0.11814 0.11994 0.12223 0.14575 0.15988 Eigenvalues --- 0.16320 0.19028 0.20642 0.23363 0.24194 Eigenvalues --- 0.25473 0.25785 0.27742 0.27811 0.28792 Eigenvalues --- 0.29804 0.32401 0.32906 0.32938 0.32943 Eigenvalues --- 0.33155 0.33159 0.33287 0.33355 0.33849 Eigenvalues --- 0.34715 0.35319 0.36080 0.36217 0.36705 Eigenvalues --- 0.37051 0.39336 0.51071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.99969411D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01534 -0.01537 -0.00787 0.00790 Iteration 1 RMS(Cart)= 0.00021775 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R2 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R3 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R4 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R5 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R6 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93684 R7 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R10 2.93676 0.00003 -0.00004 0.00012 0.00009 2.93684 R11 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R12 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R13 2.93782 0.00007 -0.00001 0.00035 0.00033 2.93816 R14 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R15 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R16 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R17 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R18 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R19 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R20 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R21 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R22 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R23 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R24 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R25 2.07300 -0.00009 -0.00003 -0.00022 -0.00026 2.07274 A1 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A2 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A3 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A4 1.85622 0.00000 0.00005 -0.00012 -0.00008 1.85614 A5 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A6 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A7 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A8 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A9 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A10 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85614 A11 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A12 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A13 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A14 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A15 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A16 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A17 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A18 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A19 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A20 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A21 1.98784 0.00001 0.00001 0.00011 0.00012 1.98796 A22 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A23 1.86952 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A24 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A25 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A26 1.91033 0.00001 0.00002 0.00010 0.00012 1.91044 A27 1.98784 0.00001 0.00001 0.00011 0.00012 1.98796 A28 1.95306 0.00000 0.00007 -0.00006 0.00000 1.95307 A29 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A30 1.86951 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A31 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A32 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A33 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A34 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A35 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A36 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A37 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A38 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A39 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A40 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A41 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A42 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A43 1.90430 -0.00002 0.00001 -0.00014 -0.00013 1.90418 A44 1.90431 -0.00002 0.00001 -0.00014 -0.00013 1.90418 A45 1.89054 0.00000 -0.00004 0.00003 -0.00001 1.89052 A46 1.92852 -0.00002 -0.00004 -0.00019 -0.00023 1.92829 A47 1.90358 -0.00001 -0.00007 -0.00006 -0.00014 1.90344 A48 1.92852 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A49 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A50 1.90873 0.00006 0.00027 0.00047 0.00074 1.90946 D1 -1.02903 -0.00002 0.00000 -0.00021 -0.00020 -1.02923 D2 -3.13291 0.00000 0.00000 -0.00011 -0.00011 -3.13302 D3 1.00824 0.00001 0.00002 0.00001 0.00003 1.00827 D4 2.12766 -0.00002 -0.00004 -0.00027 -0.00032 2.12735 D5 0.02378 0.00000 -0.00005 -0.00017 -0.00022 0.02355 D6 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -3.12610 0.00000 -0.00005 -0.00008 -0.00014 -3.12624 D9 3.12612 0.00000 0.00005 0.00007 0.00012 3.12624 D10 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D11 -1.17198 0.00001 -0.00009 0.00020 0.00011 -1.17187 D12 0.97519 0.00000 0.00000 0.00012 0.00012 0.97531 D13 3.01928 0.00002 0.00002 0.00015 0.00017 3.01945 D14 0.96322 0.00000 -0.00009 0.00013 0.00005 0.96326 D15 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D16 -1.12871 0.00001 0.00002 0.00009 0.00011 -1.12860 D17 3.08302 0.00001 -0.00011 0.00016 0.00005 3.08308 D18 -1.05299 0.00001 -0.00002 0.00009 0.00006 -1.05293 D19 0.99110 0.00002 -0.00001 0.00012 0.00011 0.99121 D20 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D21 -3.08730 -0.00001 -0.00008 -0.00005 -0.00012 -3.08742 D22 1.16424 0.00000 -0.00003 0.00016 0.00013 1.16438 D23 1.05258 0.00001 0.00003 -0.00002 0.00001 1.05258 D24 -1.07838 -0.00001 -0.00003 -0.00007 -0.00010 -1.07848 D25 -3.11002 0.00001 0.00002 0.00014 0.00016 -3.10987 D26 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D27 1.03275 0.00000 -0.00005 0.00000 -0.00005 1.03269 D28 -0.99890 0.00001 0.00000 0.00021 0.00021 -0.99869 D29 1.02903 0.00002 0.00000 0.00020 0.00019 1.02923 D30 -2.12768 0.00002 0.00005 0.00028 0.00033 -2.12735 D31 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D32 -0.02379 0.00000 0.00005 0.00018 0.00024 -0.02356 D33 -1.00824 -0.00001 -0.00002 -0.00002 -0.00004 -1.00827 D34 2.11823 -0.00001 0.00004 0.00007 0.00010 2.11834 D35 -0.97520 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D36 1.17198 -0.00001 0.00009 -0.00019 -0.00010 1.17187 D37 -3.01929 -0.00002 -0.00002 -0.00014 -0.00016 -3.01945 D38 -3.11040 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D39 -0.96322 0.00000 0.00009 -0.00013 -0.00004 -0.96326 D40 1.12870 -0.00001 -0.00002 -0.00008 -0.00010 1.12860 D41 1.05298 -0.00001 0.00002 -0.00008 -0.00006 1.05293 D42 -3.08303 -0.00001 0.00011 -0.00016 -0.00005 -3.08308 D43 -0.99111 -0.00002 0.00001 -0.00012 -0.00011 -0.99122 D44 3.08730 0.00001 0.00008 0.00005 0.00013 3.08742 D45 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D46 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D47 1.07838 0.00001 0.00003 0.00008 0.00010 1.07848 D48 3.11002 -0.00001 -0.00002 -0.00013 -0.00016 3.10987 D49 -1.05258 -0.00001 -0.00003 0.00003 0.00000 -1.05258 D50 -1.03275 0.00000 0.00005 0.00000 0.00005 -1.03269 D51 0.99889 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D52 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.12164 0.00000 -0.00006 -0.00002 -0.00008 -2.12172 D55 2.14032 0.00001 0.00001 0.00009 0.00010 2.14042 D56 2.12165 0.00000 0.00006 0.00001 0.00007 2.12172 D57 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.02122 0.00001 0.00007 0.00010 0.00017 -2.02105 D59 -2.14030 -0.00001 -0.00001 -0.00010 -0.00011 -2.14041 D60 2.02124 -0.00001 -0.00007 -0.00011 -0.00018 2.02106 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D62 -1.89050 0.00001 -0.00003 0.00034 0.00031 -1.89018 D63 2.27788 0.00000 0.00001 0.00020 0.00021 2.27810 D64 0.19963 0.00000 -0.00003 0.00030 0.00027 0.19990 D65 1.89048 -0.00001 0.00003 -0.00033 -0.00031 1.89018 D66 -0.19965 0.00000 0.00003 -0.00029 -0.00026 -0.19991 D67 -2.27790 0.00000 -0.00001 -0.00019 -0.00021 -2.27810 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10575 0.00000 0.00006 -0.00007 -0.00001 2.10574 D70 -2.09987 -0.00001 0.00004 -0.00021 -0.00017 -2.10003 D71 -2.10575 0.00000 -0.00006 0.00007 0.00000 -2.10574 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D74 2.09987 0.00001 -0.00004 0.00021 0.00016 2.10004 D75 -2.07756 0.00001 0.00002 0.00014 0.00016 -2.07741 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33343 0.00000 -0.00006 0.00050 0.00044 0.33387 D78 -1.78132 0.00004 0.00004 0.00082 0.00087 -1.78045 D79 2.40321 -0.00002 -0.00021 0.00040 0.00019 2.40340 D80 -0.33342 0.00000 0.00006 -0.00051 -0.00045 -0.33387 D81 1.78133 -0.00004 -0.00004 -0.00083 -0.00087 1.78046 D82 -2.40320 0.00002 0.00021 -0.00041 -0.00019 -2.40339 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001370 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-2.346027D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3395 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5511 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5147 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.5511 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5541 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0944 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5546 -DE/DX = 0.0001 ! ! R14 R(7,20) 1.4281 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4281 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0949 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0945 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5546 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0949 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0945 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4124 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4124 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.1027 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.097 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 114.4098 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.6976 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.8865 -DE/DX = 0.0 ! ! A4 A(1,2,7) 106.3536 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.7395 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.065 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.9316 -DE/DX = 0.0 ! ! A8 A(7,2,16) 108.842 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.7443 -DE/DX = 0.0 ! ! A10 A(4,3,9) 106.3534 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.7395 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.0651 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.9316 -DE/DX = 0.0 ! ! A14 A(9,3,13) 108.8421 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.7442 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4098 -DE/DX = 0.0 ! ! A17 A(1,4,6) 123.8865 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.6976 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.4537 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5241 -DE/DX = 0.0 ! ! A21 A(2,7,20) 113.8948 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9023 -DE/DX = 0.0 ! ! A23 A(8,7,20) 107.1154 -DE/DX = 0.0 ! ! A24 A(9,7,20) 104.9168 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5241 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.4536 -DE/DX = 0.0 ! ! A27 A(3,9,19) 113.8951 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9023 -DE/DX = 0.0 ! ! A29 A(7,9,19) 104.9168 -DE/DX = 0.0 ! ! A30 A(10,9,19) 107.1153 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.0097 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.9787 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.4864 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.9576 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.4024 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9354 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.4864 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.0097 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.9788 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.4024 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.9353 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.9577 -DE/DX = 0.0 ! ! A43 A(9,19,21) 109.1086 -DE/DX = 0.0 ! ! A44 A(7,20,21) 109.1086 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3198 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.496 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.0669 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.4958 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.0671 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.3619 -DE/DX = 0.0001 ! ! D1 D(4,1,2,7) -58.9588 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.5027 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7682 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.9061 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.3622 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.3669 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.1123 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.1133 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0012 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -67.1498 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.8742 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 172.9919 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 55.1882 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2122 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -64.6701 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 176.6441 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -60.3319 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 56.7857 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7942 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.8891 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.7063 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 60.3083 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -61.7866 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.1912 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7331 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.172 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.2326 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 58.9592 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.9071 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.503 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.3633 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7678 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.3659 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.8747 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 67.1492 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -172.9925 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2126 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -55.1887 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 64.6696 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 60.3316 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -176.6445 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -56.7862 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.889 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.7065 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.794 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 61.7866 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.1911 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -60.3084 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.172 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.2324 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.733 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0003 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -121.5611 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 122.6311 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 121.5618 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0005 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -115.8073 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -122.6303 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 115.8084 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) 0.0006 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -108.3176 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 130.513 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 11.438 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 108.3167 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -11.439 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -130.5139 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0001 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.6506 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.3136 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.6505 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 119.0358 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.3138 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -119.0357 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0001 -DE/DX = 0.0 ! ! D77 D(9,19,21,20) 19.1042 -DE/DX = 0.0 ! ! D78 D(9,19,21,22) -102.0623 -DE/DX = 0.0 ! ! D79 D(9,19,21,23) 137.6936 -DE/DX = 0.0 ! ! D80 D(7,20,21,19) -19.1038 -DE/DX = 0.0 ! ! D81 D(7,20,21,22) 102.0628 -DE/DX = 0.0 ! ! D82 D(7,20,21,23) -137.6931 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013893 0.669682 -0.665620 2 6 0 0.791982 1.295685 -0.025869 3 6 0 0.791868 -1.295742 -0.025882 4 6 0 2.013833 -0.669840 -0.665629 5 1 0 2.819641 1.275640 -1.071695 6 1 0 2.819536 -1.275864 -1.071694 7 6 0 -0.432871 0.777343 -0.824068 8 1 0 -0.405746 1.185575 -1.839082 9 6 0 -0.432938 -0.777286 -0.824079 10 1 0 -0.405839 -1.185507 -1.839099 11 1 0 0.815998 -2.389316 -0.048427 12 1 0 0.816207 2.389256 -0.048406 13 6 0 0.694296 -0.777336 1.435915 14 1 0 -0.215346 -1.176833 1.896015 15 1 0 1.540446 -1.168466 2.009528 16 6 0 0.694366 0.777274 1.435923 17 1 0 -0.215240 1.176847 1.896027 18 1 0 1.540551 1.168322 2.009538 19 8 0 -1.690889 -1.144852 -0.256696 20 8 0 -1.690786 1.145009 -0.256667 21 6 0 -2.296207 0.000098 0.306706 22 1 0 -2.176795 0.000081 1.402969 23 1 0 -3.364445 0.000147 0.057226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514671 0.000000 3 C 2.401146 2.591427 0.000000 4 C 1.339522 2.401146 1.514671 0.000000 5 H 1.086881 2.281569 3.437672 2.144553 0.000000 6 H 2.144553 3.437672 2.281569 1.086881 2.551504 7 C 2.454252 1.551149 2.536684 2.847070 3.299766 8 H 2.738214 2.175871 3.298319 3.267097 3.316642 9 C 2.847070 2.536685 1.551149 2.454249 3.854229 10 H 3.267091 3.298316 2.175870 2.738204 4.129149 11 H 3.342656 3.685148 1.094072 2.184569 4.300414 12 H 2.184569 1.094072 3.685148 3.342656 2.510182 13 C 2.872568 2.538458 1.554065 2.483791 3.875552 14 H 3.865372 3.289634 2.173087 3.433409 4.902353 15 H 3.280146 3.282542 2.172432 2.762098 4.135689 16 C 2.483789 1.554064 2.538459 2.872569 3.324652 17 H 3.433408 2.173086 3.289635 3.865372 4.245897 18 H 2.762095 2.172432 3.282541 3.280145 3.337902 19 O 4.145499 3.489147 2.498024 3.757370 5.183424 20 O 3.757370 2.498020 3.489140 4.145496 4.585334 21 C 4.468862 3.365421 3.365416 4.468859 5.449669 22 H 4.721154 3.540312 3.540301 4.721150 5.719737 23 H 5.467843 4.354447 4.354443 5.467841 6.414380 6 7 8 9 10 6 H 0.000000 7 C 3.854235 0.000000 8 H 4.129166 1.094369 0.000000 9 C 3.299770 1.554628 2.209931 0.000000 10 H 3.316643 2.209931 2.371082 1.094369 0.000000 11 H 2.510182 3.491277 4.180783 2.181769 2.479626 12 H 4.300414 2.181768 2.479625 3.491277 4.180778 13 C 3.324647 2.965646 3.973502 2.525516 3.478882 14 H 4.245894 3.356333 4.423593 2.757879 3.739979 15 H 3.337894 3.963511 4.913346 3.475139 4.312800 16 C 3.875547 2.525514 3.478881 2.965649 3.973503 17 H 4.902349 2.757877 3.739975 3.356338 4.423597 18 H 4.135679 3.475138 4.312801 3.963513 4.913344 19 O 4.585337 2.366295 3.096196 1.428100 2.038873 20 O 5.183426 1.428101 2.038875 2.366296 3.096205 21 C 5.449669 2.314040 3.095740 2.314038 3.095744 22 H 5.719731 2.933446 3.879808 2.933442 3.879808 23 H 6.414381 3.158297 3.708790 3.158297 3.708797 11 12 13 14 15 11 H 0.000000 12 H 4.778572 0.000000 13 C 2.194667 3.499339 0.000000 14 H 2.512895 4.190688 1.094869 0.000000 15 H 2.500096 4.173368 1.094524 1.759477 0.000000 16 C 3.499339 2.194667 1.554609 2.204040 2.197903 17 H 4.190688 2.512895 2.204039 2.353679 2.931860 18 H 4.173366 2.500098 2.197902 2.931861 2.336787 19 O 2.806518 4.338068 2.947730 2.610061 3.946879 20 O 4.338062 2.806517 3.499837 3.493124 4.574786 21 C 3.939700 3.939708 3.289776 2.870723 4.357183 22 H 4.095434 4.095450 2.974664 2.339979 3.943513 23 H 4.816305 4.816311 4.356449 3.831873 5.406948 16 17 18 19 20 16 C 0.000000 17 H 1.094869 0.000000 18 H 1.094524 1.759477 0.000000 19 O 3.499852 3.493142 4.574800 0.000000 20 O 2.947718 2.610046 3.946868 2.289861 0.000000 21 C 3.289781 2.870732 4.357189 1.412354 1.412354 22 H 2.974673 2.339997 3.943524 2.073998 2.073996 23 H 4.356452 3.831880 5.406953 2.051916 2.051919 21 22 23 21 C 0.000000 22 H 1.102747 0.000000 23 H 1.096984 1.794864 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 2.018646 0.669751 -0.669544 2 6 0 0.797446 1.295713 -0.028396 3 6 0 0.797439 -1.295714 -0.028372 4 6 0 2.018642 -0.669771 -0.669534 5 1 0 2.823901 1.275737 -1.076555 6 1 0 2.823901 -1.275767 -1.076518 7 6 0 -0.428304 0.777308 -0.825176 8 1 0 -0.402364 1.185528 -1.840227 9 6 0 -0.428306 -0.777320 -0.825166 10 1 0 -0.402359 -1.185554 -1.840210 11 1 0 0.821588 -2.389287 -0.050930 12 1 0 0.821599 2.389285 -0.050975 13 6 0 0.701529 -0.777292 1.433529 14 1 0 -0.207566 -1.176820 1.894682 15 1 0 1.548355 -1.168379 2.006173 16 6 0 0.701535 0.777318 1.433515 17 1 0 -0.207558 1.176859 1.894661 18 1 0 1.548364 1.168409 2.006151 19 8 0 -1.685588 -1.144931 -0.256330 20 8 0 -1.685580 1.144931 -0.256332 21 6 0 -2.290304 0.000003 0.307754 22 1 0 -2.169630 0.000005 1.403878 23 1 0 -3.358829 0.000004 0.059503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115108 1.1809858 1.0821727 ********************************************************************** 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 -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48524 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92677 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01867 4.17456 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S -0.00002 0.00002 -0.00003 -0.00009 0.00008 2 2S -0.00011 0.00009 -0.00009 -0.00022 0.00022 3 2PX 0.00003 -0.00002 0.00002 0.00007 -0.00009 4 2PY -0.00001 -0.00001 0.00005 0.00002 0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 0.00011 6 3S 0.00100 -0.00048 0.00015 0.00059 0.00006 7 3PX -0.00058 0.00026 -0.00033 -0.00023 0.00018 8 3PY -0.00029 -0.00005 -0.00029 0.00011 -0.00053 9 3PZ 0.00019 -0.00005 0.00014 0.00008 -0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 0.00014 12 4ZZ -0.00005 0.00006 -0.00003 -0.00011 0.00012 13 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 14 4XZ -0.00001 0.00000 -0.00002 0.00004 -0.00006 15 4YZ 0.00001 0.00000 0.00000 0.00006 -0.00003 16 2 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 17 2S -0.00001 0.00004 0.00020 -0.00023 0.00056 18 2PX 0.00003 -0.00005 0.00000 0.00008 0.00023 19 2PY 0.00001 0.00000 -0.00004 0.00006 -0.00005 20 2PZ -0.00001 0.00001 0.00003 -0.00001 0.00025 21 3S -0.00048 0.00013 -0.00126 0.00329 -0.00682 22 3PX -0.00014 0.00026 0.00031 -0.00184 0.00257 23 3PY 0.00019 -0.00003 0.00080 -0.00067 0.00225 24 3PZ -0.00003 -0.00025 -0.00064 -0.00045 0.00021 25 4XX -0.00002 0.00000 0.00002 -0.00023 0.00014 26 4YY -0.00002 0.00002 0.00003 -0.00012 0.00023 27 4ZZ -0.00001 0.00002 0.00004 -0.00023 0.00025 28 4XY 0.00002 -0.00003 -0.00003 0.00002 -0.00006 29 4XZ 0.00002 0.00000 0.00004 -0.00006 0.00006 30 4YZ 0.00001 0.00000 0.00002 -0.00003 0.00001 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 32 2S 0.00002 0.00004 0.00020 -0.00022 -0.00056 33 2PX -0.00003 -0.00005 0.00000 0.00008 -0.00023 34 2PY 0.00001 0.00000 0.00004 -0.00006 -0.00005 35 2PZ 0.00001 0.00001 0.00003 -0.00001 -0.00025 36 3S 0.00048 0.00011 -0.00126 0.00328 0.00682 37 3PX 0.00015 0.00026 0.00031 -0.00184 -0.00257 38 3PY 0.00019 0.00002 -0.00080 0.00067 0.00225 39 3PZ 0.00002 -0.00026 -0.00064 -0.00045 -0.00021 40 4XX 0.00002 0.00000 0.00002 -0.00023 -0.00014 41 4YY 0.00002 0.00002 0.00003 -0.00012 -0.00023 42 4ZZ 0.00001 0.00002 0.00004 -0.00023 -0.00025 43 4XY 0.00002 0.00003 0.00003 -0.00002 -0.00006 44 4XZ -0.00002 0.00000 0.00004 -0.00006 -0.00006 45 4YZ 0.00001 0.00000 -0.00002 0.00003 0.00001 46 4 C 1S 0.00002 0.00002 -0.00003 -0.00009 -0.00008 47 2S 0.00011 0.00009 -0.00009 -0.00022 -0.00022 48 2PX -0.00003 -0.00002 0.00002 0.00007 0.00009 49 2PY -0.00001 0.00001 -0.00005 -0.00002 0.00004 50 2PZ 0.00000 0.00000 0.00002 -0.00002 -0.00011 51 3S -0.00102 -0.00044 0.00015 0.00059 -0.00006 52 3PX 0.00059 0.00024 -0.00033 -0.00023 -0.00018 53 3PY -0.00029 0.00006 0.00029 -0.00011 -0.00053 54 3PZ -0.00019 -0.00004 0.00014 0.00008 0.00009 55 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 56 4YY 0.00003 0.00002 -0.00002 -0.00005 -0.00014 57 4ZZ 0.00005 0.00006 -0.00003 -0.00011 -0.00012 58 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 59 4XZ 0.00001 0.00000 -0.00002 0.00004 0.00006 60 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00003 61 5 H 1S 0.00002 0.00001 0.00004 0.00001 0.00001 62 2S 0.00017 -0.00004 0.00018 0.00000 0.00004 63 6 H 1S -0.00002 0.00001 0.00004 0.00001 -0.00001 64 2S -0.00017 -0.00004 0.00018 0.00000 -0.00004 65 7 C 1S -0.00001 0.00000 -0.00016 0.70231 -0.70249 66 2S -0.00011 0.00018 -0.00039 0.03512 -0.03656 67 2PX 0.00025 -0.00020 -0.00001 -0.00041 0.00030 68 2PY -0.00009 0.00009 0.00015 -0.00009 -0.00004 69 2PZ -0.00010 0.00008 -0.00001 0.00042 -0.00051 70 3S 0.00166 -0.00129 0.00126 -0.01053 0.02625 71 3PX -0.00127 0.00069 -0.00074 -0.00038 0.00034 72 3PY 0.00023 -0.00038 -0.00050 -0.00064 -0.00514 73 3PZ 0.00051 -0.00016 0.00090 -0.00151 0.00480 74 4XX -0.00018 0.00012 0.00011 -0.00614 0.00587 75 4YY -0.00010 0.00002 -0.00007 -0.00643 0.00582 76 4ZZ -0.00004 0.00002 -0.00005 -0.00608 0.00569 77 4XY 0.00006 -0.00007 0.00003 -0.00006 -0.00001 78 4XZ 0.00006 -0.00006 -0.00014 -0.00009 0.00006 79 4YZ -0.00002 0.00004 -0.00001 -0.00011 -0.00003 80 8 H 1S -0.00007 0.00008 0.00005 -0.00019 -0.00015 81 2S 0.00002 0.00009 0.00025 0.00147 -0.00095 82 9 C 1S 0.00001 0.00000 -0.00016 0.70212 0.70268 83 2S 0.00011 0.00018 -0.00039 0.03511 0.03657 84 2PX -0.00025 -0.00019 -0.00001 -0.00041 -0.00030 85 2PY -0.00009 -0.00009 -0.00015 0.00009 -0.00004 86 2PZ 0.00011 0.00007 -0.00001 0.00042 0.00051 87 3S -0.00171 -0.00122 0.00126 -0.01052 -0.02626 88 3PX 0.00129 0.00064 -0.00074 -0.00038 -0.00034 89 3PY 0.00025 0.00037 0.00050 0.00064 -0.00514 90 3PZ -0.00052 -0.00014 0.00090 -0.00151 -0.00480 91 4XX 0.00018 0.00011 0.00011 -0.00614 -0.00587 92 4YY 0.00010 0.00001 -0.00007 -0.00643 -0.00582 93 4ZZ 0.00004 0.00002 -0.00005 -0.00608 -0.00569 94 4XY 0.00006 0.00007 -0.00003 0.00006 -0.00001 95 4XZ -0.00007 -0.00005 -0.00014 -0.00009 -0.00006 96 4YZ -0.00003 -0.00004 0.00001 0.00011 -0.00003 97 10 H 1S 0.00007 0.00008 0.00005 -0.00019 0.00015 98 2S -0.00001 0.00009 0.00025 0.00147 0.00095 99 11 H 1S 0.00001 0.00001 0.00000 -0.00014 -0.00010 100 2S 0.00004 0.00001 -0.00026 0.00016 0.00019 101 12 H 1S -0.00001 0.00001 0.00000 -0.00014 0.00010 102 2S -0.00004 0.00002 -0.00026 0.00016 -0.00019 103 13 C 1S 0.00001 -0.00001 -0.00005 -0.00010 -0.00017 104 2S 0.00001 -0.00007 -0.00012 -0.00020 -0.00046 105 2PX -0.00005 -0.00001 0.00010 0.00012 0.00015 106 2PY 0.00000 -0.00003 -0.00004 -0.00004 0.00004 107 2PZ -0.00003 -0.00002 0.00000 0.00015 0.00026 108 3S -0.00012 0.00038 0.00102 0.00002 0.00081 109 3PX 0.00018 -0.00008 -0.00031 -0.00055 -0.00164 110 3PY -0.00009 -0.00003 -0.00011 0.00016 0.00106 111 3PZ 0.00022 -0.00006 -0.00051 -0.00019 -0.00037 112 4XX 0.00003 -0.00002 -0.00008 -0.00006 -0.00011 113 4YY 0.00001 -0.00002 -0.00006 -0.00010 -0.00014 114 4ZZ 0.00001 -0.00002 0.00000 -0.00006 -0.00016 115 4XY 0.00001 0.00000 0.00004 -0.00002 -0.00008 116 4XZ 0.00003 0.00002 -0.00002 0.00005 0.00005 117 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 118 14 H 1S 0.00008 0.00002 -0.00009 -0.00002 -0.00019 119 2S -0.00010 -0.00017 -0.00016 -0.00039 -0.00046 120 15 H 1S -0.00003 -0.00002 0.00000 0.00003 0.00009 121 2S -0.00013 -0.00001 0.00017 0.00048 0.00100 122 16 C 1S -0.00001 -0.00001 -0.00005 -0.00010 0.00017 123 2S -0.00001 -0.00007 -0.00012 -0.00020 0.00046 124 2PX 0.00005 -0.00001 0.00010 0.00012 -0.00015 125 2PY 0.00000 0.00003 0.00004 0.00004 0.00004 126 2PZ 0.00003 -0.00002 0.00000 0.00015 -0.00026 127 3S 0.00013 0.00038 0.00102 0.00002 -0.00081 128 3PX -0.00018 -0.00007 -0.00031 -0.00055 0.00164 129 3PY -0.00008 0.00003 0.00011 -0.00016 0.00106 130 3PZ -0.00022 -0.00005 -0.00051 -0.00019 0.00037 131 4XX -0.00003 -0.00002 -0.00008 -0.00006 0.00011 132 4YY -0.00002 -0.00002 -0.00006 -0.00010 0.00014 133 4ZZ -0.00001 -0.00002 0.00000 -0.00006 0.00016 134 4XY 0.00001 0.00000 -0.00004 0.00002 -0.00008 135 4XZ -0.00002 0.00002 -0.00002 0.00005 -0.00005 136 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 137 17 H 1S -0.00007 0.00003 -0.00009 -0.00002 0.00019 138 2S 0.00009 -0.00017 -0.00016 -0.00039 0.00046 139 18 H 1S 0.00003 -0.00002 0.00000 0.00003 -0.00009 140 2S 0.00013 -0.00001 0.00017 0.00048 -0.00100 141 19 O 1S 0.71602 0.68757 -0.00008 -0.00007 -0.00019 142 2S 0.01851 0.01785 -0.00003 -0.00010 -0.00066 143 2PX 0.00024 0.00022 0.00010 -0.00009 -0.00006 144 2PY 0.00061 0.00055 -0.00002 0.00001 -0.00002 145 2PZ 0.00004 0.00006 -0.00006 0.00005 0.00000 146 3S 0.00968 0.00915 0.00133 0.00109 0.00555 147 3PX 0.00034 0.00020 -0.00062 0.00055 0.00151 148 3PY 0.00023 0.00038 -0.00027 -0.00042 0.00060 149 3PZ -0.00007 -0.00009 0.00032 -0.00027 -0.00005 150 4XX -0.00598 -0.00571 -0.00018 -0.00036 -0.00054 151 4YY -0.00596 -0.00579 -0.00050 -0.00005 -0.00049 152 4ZZ -0.00595 -0.00570 0.00000 -0.00017 -0.00042 153 4XY 0.00001 0.00000 0.00016 -0.00008 -0.00010 154 4XZ 0.00001 0.00004 0.00017 0.00022 0.00029 155 4YZ -0.00002 -0.00002 -0.00022 0.00002 0.00009 156 20 O 1S -0.68757 0.71603 -0.00008 -0.00007 0.00019 157 2S -0.01777 0.01859 -0.00003 -0.00010 0.00066 158 2PX -0.00023 0.00023 0.00010 -0.00009 0.00006 159 2PY 0.00058 -0.00058 0.00002 -0.00001 -0.00002 160 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 161 3S -0.00931 0.00954 0.00133 0.00109 -0.00555 162 3PX -0.00033 0.00021 -0.00062 0.00055 -0.00151 163 3PY 0.00022 -0.00039 0.00027 0.00042 0.00060 164 3PZ 0.00006 -0.00009 0.00032 -0.00027 0.00005 165 4XX 0.00574 -0.00594 -0.00018 -0.00036 0.00054 166 4YY 0.00572 -0.00603 -0.00050 -0.00005 0.00049 167 4ZZ 0.00572 -0.00593 0.00000 -0.00017 0.00042 168 4XY 0.00001 0.00000 -0.00016 0.00008 -0.00010 169 4XZ -0.00001 0.00004 0.00017 0.00022 -0.00029 170 4YZ -0.00002 0.00002 0.00022 -0.00002 0.00009 171 21 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 172 2S 0.00001 0.00040 0.04869 -0.00066 0.00000 173 2PX 0.00000 0.00018 0.00080 -0.00003 0.00000 174 2PY -0.00043 0.00001 0.00000 0.00000 0.00016 175 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 176 3S -0.00006 -0.00298 -0.01388 0.00267 0.00000 177 3PX -0.00001 -0.00054 -0.00080 0.00169 0.00000 178 3PY 0.00121 -0.00002 0.00000 0.00000 0.00002 179 3PZ 0.00001 0.00067 -0.00020 -0.00042 0.00000 180 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 181 4YY 0.00001 0.00037 -0.00871 -0.00002 0.00000 182 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 183 4XY -0.00012 0.00000 0.00000 0.00000 0.00001 184 4XZ 0.00000 -0.00008 -0.00005 -0.00021 0.00000 185 4YZ 0.00015 0.00000 0.00000 0.00000 0.00004 186 22 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 187 2S 0.00000 0.00006 0.00294 -0.00031 0.00000 188 23 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 189 2S 0.00000 0.00012 0.00230 0.00035 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 1 1 C 1S 0.01139 0.01267 0.70181 -0.70215 0.00161 2 2S 0.00022 0.00043 0.03482 -0.03587 -0.00022 3 2PX -0.00015 0.00003 -0.00027 0.00036 0.00008 4 2PY -0.00008 0.00001 0.00014 0.00026 0.00009 5 2PZ 0.00011 -0.00001 0.00012 -0.00017 -0.00008 6 3S 0.01248 0.00279 -0.00690 0.01865 0.00059 7 3PX -0.00641 -0.00131 0.00103 -0.00329 -0.00055 8 3PY -0.00241 0.00035 -0.00031 -0.00516 -0.00031 9 3PZ 0.00323 0.00066 -0.00048 0.00161 0.00035 10 4XX -0.00016 -0.00024 -0.00664 0.00634 -0.00014 11 4YY -0.00016 -0.00015 -0.00657 0.00611 -0.00010 12 4ZZ -0.00018 -0.00024 -0.00669 0.00643 -0.00006 13 4XY 0.00012 0.00016 0.00011 0.00000 -0.00006 14 4XZ -0.00003 0.00001 -0.00005 0.00008 -0.00007 15 4YZ -0.00006 -0.00009 -0.00006 0.00000 -0.00003 16 2 C 1S 0.70276 0.70195 -0.01275 0.01150 -0.00701 17 2S 0.03818 0.03554 -0.00056 0.00047 -0.00043 18 2PX -0.00002 0.00002 -0.00007 -0.00012 0.00001 19 2PY -0.00085 -0.00023 0.00000 -0.00001 -0.00001 20 2PZ 0.00013 -0.00002 0.00002 0.00010 -0.00005 21 3S -0.03156 -0.01488 0.00092 -0.00278 0.00223 22 3PX 0.00092 0.00042 0.00082 -0.00043 -0.00006 23 3PY 0.01053 0.00135 0.00005 0.00073 0.00022 24 3PZ -0.00025 -0.00010 -0.00039 0.00022 0.00151 25 4XX -0.00581 -0.00629 -0.00004 0.00007 -0.00009 26 4YY -0.00552 -0.00601 0.00016 0.00002 0.00001 27 4ZZ -0.00571 -0.00629 0.00002 -0.00001 -0.00019 28 4XY 0.00000 -0.00002 0.00003 -0.00009 0.00001 29 4XZ -0.00001 -0.00001 0.00007 -0.00010 0.00001 30 4YZ -0.00003 0.00001 -0.00002 0.00004 0.00003 31 3 C 1S -0.70250 0.70221 -0.01275 -0.01150 -0.00702 32 2S -0.03816 0.03555 -0.00056 -0.00047 -0.00043 33 2PX 0.00002 0.00002 -0.00007 0.00012 0.00001 34 2PY -0.00085 0.00023 0.00000 -0.00001 0.00001 35 2PZ -0.00013 -0.00002 0.00002 -0.00010 -0.00005 36 3S 0.03155 -0.01489 0.00092 0.00278 0.00224 37 3PX -0.00092 0.00042 0.00082 0.00043 -0.00006 38 3PY 0.01053 -0.00135 -0.00005 0.00073 -0.00022 39 3PZ 0.00025 -0.00010 -0.00039 -0.00022 0.00151 40 4XX 0.00581 -0.00629 -0.00004 -0.00007 -0.00009 41 4YY 0.00552 -0.00601 0.00016 -0.00002 0.00001 42 4ZZ 0.00571 -0.00629 0.00002 0.00001 -0.00019 43 4XY 0.00000 0.00002 -0.00003 -0.00009 -0.00001 44 4XZ 0.00001 -0.00001 0.00007 0.00010 0.00001 45 4YZ -0.00003 -0.00001 0.00002 0.00004 -0.00003 46 4 C 1S -0.01138 0.01267 0.70174 0.70222 0.00162 47 2S -0.00022 0.00043 0.03482 0.03587 -0.00022 48 2PX 0.00015 0.00003 -0.00027 -0.00036 0.00008 49 2PY -0.00008 -0.00001 -0.00014 0.00026 -0.00009 50 2PZ -0.00011 -0.00001 0.00012 0.00017 -0.00008 51 3S -0.01248 0.00279 -0.00690 -0.01866 0.00060 52 3PX 0.00641 -0.00132 0.00103 0.00329 -0.00056 53 3PY -0.00241 -0.00035 0.00031 -0.00516 0.00031 54 3PZ -0.00323 0.00066 -0.00048 -0.00161 0.00035 55 4XX 0.00016 -0.00024 -0.00664 -0.00634 -0.00014 56 4YY 0.00016 -0.00015 -0.00657 -0.00611 -0.00010 57 4ZZ 0.00018 -0.00024 -0.00669 -0.00643 -0.00006 58 4XY 0.00012 -0.00016 -0.00011 0.00000 0.00006 59 4XZ 0.00003 0.00001 -0.00005 -0.00008 -0.00007 60 4YZ -0.00006 0.00009 0.00006 0.00000 0.00003 61 5 H 1S 0.00011 -0.00012 -0.00039 0.00039 0.00006 62 2S 0.00165 0.00028 0.00111 -0.00013 0.00026 63 6 H 1S -0.00011 -0.00012 -0.00039 -0.00039 0.00006 64 2S -0.00165 0.00028 0.00111 0.00013 0.00026 65 7 C 1S -0.00168 -0.00156 0.00002 -0.00001 0.00002 66 2S -0.00120 -0.00045 -0.00021 0.00020 -0.00023 67 2PX 0.00025 0.00005 -0.00008 0.00009 -0.00005 68 2PY -0.00008 0.00008 0.00001 0.00005 0.00012 69 2PZ 0.00009 -0.00004 0.00005 -0.00005 -0.00016 70 3S 0.01491 0.00408 0.00026 -0.00024 0.00070 71 3PX 0.00260 0.00092 0.00129 -0.00200 -0.00014 72 3PY -0.00197 0.00044 -0.00017 0.00048 -0.00017 73 3PZ 0.00516 0.00127 -0.00038 0.00136 0.00095 74 4XX 0.00000 -0.00017 -0.00004 0.00006 -0.00004 75 4YY -0.00013 -0.00015 -0.00008 0.00009 -0.00011 76 4ZZ -0.00013 -0.00019 -0.00009 0.00008 -0.00002 77 4XY -0.00011 -0.00013 0.00004 0.00005 0.00001 78 4XZ -0.00007 -0.00007 0.00010 -0.00006 -0.00001 79 4YZ -0.00010 -0.00006 -0.00004 0.00001 0.00004 80 8 H 1S -0.00021 -0.00008 -0.00013 0.00024 0.00005 81 2S 0.00072 0.00004 -0.00008 0.00027 0.00052 82 9 C 1S 0.00168 -0.00156 0.00002 0.00001 0.00002 83 2S 0.00120 -0.00045 -0.00021 -0.00020 -0.00023 84 2PX -0.00025 0.00005 -0.00008 -0.00009 -0.00005 85 2PY -0.00009 -0.00008 -0.00001 0.00005 -0.00012 86 2PZ -0.00009 -0.00004 0.00005 0.00005 -0.00016 87 3S -0.01490 0.00408 0.00026 0.00024 0.00070 88 3PX -0.00260 0.00092 0.00129 0.00200 -0.00014 89 3PY -0.00197 -0.00044 0.00017 0.00048 0.00017 90 3PZ -0.00516 0.00127 -0.00038 -0.00136 0.00095 91 4XX 0.00000 -0.00017 -0.00004 -0.00006 -0.00004 92 4YY 0.00013 -0.00015 -0.00008 -0.00009 -0.00011 93 4ZZ 0.00013 -0.00019 -0.00009 -0.00008 -0.00002 94 4XY -0.00011 0.00013 -0.00004 0.00005 -0.00001 95 4XZ 0.00007 -0.00007 0.00010 0.00006 -0.00001 96 4YZ -0.00010 0.00006 0.00004 0.00001 -0.00004 97 10 H 1S 0.00021 -0.00008 -0.00013 -0.00024 0.00005 98 2S -0.00072 0.00004 -0.00008 -0.00027 0.00052 99 11 H 1S 0.00012 -0.00002 -0.00006 -0.00003 -0.00015 100 2S 0.00042 0.00181 -0.00004 -0.00010 -0.00023 101 12 H 1S -0.00012 -0.00002 -0.00006 0.00003 -0.00015 102 2S -0.00042 0.00181 -0.00004 0.00010 -0.00023 103 13 C 1S -0.00693 0.00683 -0.00187 -0.00212 0.70246 104 2S 0.00011 0.00011 -0.00041 -0.00055 0.03534 105 2PX -0.00002 0.00002 -0.00014 -0.00013 -0.00003 106 2PY -0.00007 -0.00003 -0.00011 0.00004 0.00003 107 2PZ 0.00049 -0.00006 0.00010 0.00013 -0.00019 108 3S -0.01035 0.00341 0.00071 0.00185 -0.01018 109 3PX -0.00028 0.00001 0.00064 0.00138 0.00016 110 3PY -0.00067 -0.00049 0.00023 0.00095 0.00096 111 3PZ 0.00408 -0.00141 -0.00070 -0.00079 0.00091 112 4XX 0.00009 -0.00019 -0.00010 -0.00008 -0.00625 113 4YY 0.00012 -0.00017 -0.00010 -0.00009 -0.00664 114 4ZZ 0.00005 -0.00026 0.00001 -0.00004 -0.00640 115 4XY -0.00003 0.00003 -0.00002 0.00004 -0.00001 116 4XZ 0.00000 0.00001 -0.00005 -0.00004 0.00001 117 4YZ 0.00013 -0.00015 0.00000 -0.00006 -0.00009 118 14 H 1S 0.00035 -0.00015 0.00002 0.00006 -0.00010 119 2S 0.00004 -0.00005 0.00054 0.00075 0.00201 120 15 H 1S 0.00032 -0.00010 -0.00012 -0.00025 -0.00012 121 2S 0.00018 -0.00008 -0.00007 -0.00017 0.00173 122 16 C 1S 0.00693 0.00683 -0.00187 0.00212 0.70171 123 2S -0.00011 0.00011 -0.00041 0.00055 0.03530 124 2PX 0.00002 0.00002 -0.00014 0.00013 -0.00003 125 2PY -0.00007 0.00003 0.00011 0.00004 -0.00003 126 2PZ -0.00049 -0.00006 0.00010 -0.00013 -0.00019 127 3S 0.01036 0.00341 0.00071 -0.00185 -0.01016 128 3PX 0.00028 0.00001 0.00064 -0.00138 0.00016 129 3PY -0.00067 0.00049 -0.00023 0.00095 -0.00097 130 3PZ -0.00408 -0.00141 -0.00070 0.00079 0.00091 131 4XX -0.00009 -0.00019 -0.00010 0.00008 -0.00624 132 4YY -0.00012 -0.00017 -0.00010 0.00009 -0.00663 133 4ZZ -0.00005 -0.00026 0.00001 0.00004 -0.00639 134 4XY -0.00003 -0.00003 0.00002 0.00004 0.00001 135 4XZ 0.00000 0.00001 -0.00005 0.00004 0.00001 136 4YZ 0.00013 0.00015 0.00000 -0.00006 0.00009 137 17 H 1S -0.00035 -0.00015 0.00002 -0.00006 -0.00010 138 2S -0.00004 -0.00005 0.00054 -0.00075 0.00200 139 18 H 1S -0.00032 -0.00010 -0.00012 0.00025 -0.00012 140 2S -0.00018 -0.00008 -0.00007 0.00017 0.00173 141 19 O 1S -0.00005 0.00000 -0.00006 -0.00007 0.00007 142 2S -0.00030 -0.00001 -0.00027 -0.00030 0.00032 143 2PX 0.00003 -0.00003 -0.00004 -0.00004 0.00003 144 2PY 0.00001 0.00001 -0.00001 0.00001 0.00001 145 2PZ -0.00003 -0.00002 0.00003 0.00003 0.00002 146 3S 0.00243 -0.00018 0.00146 0.00188 -0.00179 147 3PX 0.00125 -0.00022 0.00048 0.00065 -0.00037 148 3PY 0.00039 0.00003 0.00016 0.00004 -0.00041 149 3PZ 0.00003 0.00021 -0.00025 -0.00028 -0.00022 150 4XX 0.00003 -0.00003 -0.00012 -0.00011 0.00017 151 4YY -0.00010 -0.00006 -0.00018 -0.00021 0.00014 152 4ZZ -0.00018 0.00002 -0.00018 -0.00019 0.00022 153 4XY 0.00010 -0.00003 0.00004 0.00003 -0.00004 154 4XZ -0.00003 0.00004 -0.00003 -0.00002 -0.00001 155 4YZ 0.00003 -0.00002 -0.00002 -0.00001 -0.00003 156 20 O 1S 0.00005 0.00000 -0.00006 0.00007 0.00007 157 2S 0.00030 -0.00001 -0.00027 0.00030 0.00032 158 2PX -0.00003 -0.00003 -0.00004 0.00004 0.00003 159 2PY 0.00001 -0.00001 0.00001 0.00001 -0.00001 160 2PZ 0.00003 -0.00002 0.00003 -0.00003 0.00002 161 3S -0.00243 -0.00018 0.00146 -0.00188 -0.00179 162 3PX -0.00125 -0.00022 0.00048 -0.00065 -0.00036 163 3PY 0.00039 -0.00003 -0.00016 0.00004 0.00041 164 3PZ -0.00003 0.00021 -0.00025 0.00028 -0.00022 165 4XX -0.00003 -0.00003 -0.00012 0.00011 0.00017 166 4YY 0.00010 -0.00006 -0.00018 0.00021 0.00014 167 4ZZ 0.00018 0.00002 -0.00018 0.00019 0.00022 168 4XY 0.00010 0.00003 -0.00004 0.00003 0.00004 169 4XZ 0.00003 0.00004 -0.00003 0.00002 -0.00001 170 4YZ 0.00003 0.00002 0.00002 -0.00001 0.00003 171 21 C 1S 0.00000 0.00003 -0.00001 0.00000 -0.00001 172 2S 0.00000 0.00021 -0.00008 0.00000 -0.00013 173 2PX 0.00000 0.00010 0.00000 0.00000 -0.00009 174 2PY 0.00012 0.00000 0.00000 -0.00002 0.00000 175 2PZ 0.00000 0.00007 0.00003 0.00000 -0.00011 176 3S 0.00000 -0.00094 0.00027 0.00000 0.00145 177 3PX 0.00000 -0.00089 -0.00008 0.00000 0.00089 178 3PY -0.00033 0.00000 0.00000 -0.00011 0.00000 179 3PZ 0.00000 -0.00034 -0.00004 0.00000 0.00030 180 4XX 0.00000 0.00002 -0.00002 0.00000 -0.00013 181 4YY 0.00000 0.00007 0.00002 0.00000 -0.00004 182 4ZZ 0.00000 0.00007 -0.00004 0.00000 -0.00005 183 4XY 0.00002 0.00000 0.00000 -0.00001 0.00000 184 4XZ 0.00000 0.00003 0.00000 0.00000 -0.00005 185 4YZ 0.00003 0.00000 0.00000 0.00002 0.00000 186 22 H 1S 0.00000 0.00014 0.00003 0.00000 -0.00012 187 2S 0.00000 0.00034 -0.00011 0.00000 -0.00068 188 23 H 1S 0.00000 -0.00004 -0.00002 0.00000 0.00002 189 2S 0.00000 -0.00038 -0.00007 0.00000 0.00030 11 12 13 14 15 O O O O O Eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 1 1 C 1S 0.00183 -0.00217 -0.00091 -0.08384 0.04580 2 2S -0.00035 0.00600 0.00428 0.15896 -0.08728 3 2PX 0.00012 -0.00315 -0.00221 -0.04276 -0.00772 4 2PY -0.00004 -0.00090 0.00152 -0.03797 0.02983 5 2PZ -0.00003 0.00074 0.00042 0.02160 -0.01287 6 3S 0.00357 -0.00264 -0.02106 0.09167 -0.06981 7 3PX -0.00161 0.00386 0.01155 0.00100 -0.00072 8 3PY -0.00172 0.00058 0.01213 -0.00003 0.00087 9 3PZ 0.00088 -0.00055 -0.00279 -0.00067 -0.00292 10 4XX -0.00014 0.00025 0.00017 0.00034 0.00306 11 4YY -0.00014 0.00027 0.00004 0.00234 -0.00196 12 4ZZ -0.00007 0.00029 0.00031 -0.00627 0.00291 13 4XY 0.00001 0.00006 -0.00035 0.00072 -0.00076 14 4XZ -0.00008 -0.00022 -0.00007 -0.00512 0.00278 15 4YZ -0.00007 0.00001 0.00006 -0.00027 0.00081 16 2 C 1S -0.00709 -0.00930 -0.01051 -0.09068 0.00508 17 2S -0.00020 0.01629 0.01496 0.16420 -0.00817 18 2PX -0.00004 -0.01094 -0.01312 0.00737 -0.05721 19 2PY -0.00005 -0.00466 -0.00115 -0.04479 0.00538 20 2PZ 0.00021 -0.00323 -0.00425 -0.00514 -0.04803 21 3S 0.00131 0.00954 0.03475 0.14286 -0.01165 22 3PX 0.00040 -0.00004 -0.00939 0.00202 -0.00864 23 3PY 0.00062 -0.00233 -0.01386 -0.02680 0.00610 24 3PZ 0.00157 -0.00129 0.00322 -0.00194 -0.01417 25 4XX -0.00003 0.00230 0.00304 -0.00176 0.00320 26 4YY -0.00002 0.00001 -0.00044 0.00067 -0.00033 27 4ZZ -0.00013 -0.00005 -0.00052 -0.00148 -0.00201 28 4XY -0.00001 0.00095 0.00110 -0.00139 0.00467 29 4XZ 0.00001 0.00131 0.00131 -0.00059 0.00556 30 4YZ 0.00003 0.00053 0.00043 0.00080 0.00353 31 3 C 1S 0.00708 -0.00930 0.01051 -0.09068 0.00508 32 2S 0.00020 0.01629 -0.01496 0.16420 -0.00817 33 2PX 0.00004 -0.01094 0.01312 0.00737 -0.05721 34 2PY -0.00005 0.00466 -0.00115 0.04479 -0.00538 35 2PZ -0.00021 -0.00323 0.00425 -0.00514 -0.04803 36 3S -0.00130 0.00954 -0.03475 0.14286 -0.01164 37 3PX -0.00040 -0.00004 0.00939 0.00202 -0.00864 38 3PY 0.00062 0.00233 -0.01386 0.02680 -0.00610 39 3PZ -0.00157 -0.00129 -0.00322 -0.00194 -0.01417 40 4XX 0.00003 0.00230 -0.00304 -0.00176 0.00320 41 4YY 0.00002 0.00001 0.00044 0.00067 -0.00033 42 4ZZ 0.00013 -0.00005 0.00052 -0.00148 -0.00201 43 4XY -0.00001 -0.00095 0.00110 0.00139 -0.00467 44 4XZ -0.00001 0.00131 -0.00131 -0.00059 0.00556 45 4YZ 0.00003 -0.00053 0.00043 -0.00080 -0.00353 46 4 C 1S -0.00183 -0.00217 0.00091 -0.08384 0.04580 47 2S 0.00035 0.00600 -0.00428 0.15896 -0.08728 48 2PX -0.00012 -0.00315 0.00221 -0.04276 -0.00772 49 2PY -0.00004 0.00090 0.00152 0.03797 -0.02983 50 2PZ 0.00003 0.00074 -0.00042 0.02160 -0.01287 51 3S -0.00357 -0.00264 0.02106 0.09167 -0.06981 52 3PX 0.00161 0.00386 -0.01155 0.00100 -0.00072 53 3PY -0.00172 -0.00058 0.01213 0.00003 -0.00087 54 3PZ -0.00088 -0.00055 0.00279 -0.00067 -0.00292 55 4XX 0.00014 0.00025 -0.00017 0.00034 0.00306 56 4YY 0.00014 0.00027 -0.00004 0.00234 -0.00196 57 4ZZ 0.00007 0.00029 -0.00031 -0.00627 0.00291 58 4XY 0.00001 -0.00006 -0.00035 -0.00072 0.00076 59 4XZ 0.00008 -0.00022 0.00007 -0.00512 0.00278 60 4YZ -0.00007 -0.00001 0.00006 0.00027 -0.00081 61 5 H 1S 0.00009 0.00042 -0.00003 0.02920 -0.02405 62 2S 0.00068 -0.00140 -0.00478 -0.00060 -0.00486 63 6 H 1S -0.00009 0.00042 0.00003 0.02920 -0.02405 64 2S -0.00068 -0.00140 0.00478 -0.00060 -0.00486 65 7 C 1S -0.00002 -0.05304 -0.04541 -0.05743 -0.10454 66 2S -0.00055 0.09768 0.09328 0.11118 0.20777 67 2PX -0.00002 -0.05817 -0.06309 0.05034 -0.01770 68 2PY -0.00003 -0.00751 0.03485 -0.01744 -0.03404 69 2PZ -0.00020 0.02905 0.03088 0.01522 -0.01728 70 3S 0.00339 0.03688 -0.01261 0.06920 0.16453 71 3PX -0.00016 0.00425 0.01608 0.00737 0.00408 72 3PY -0.00090 -0.00320 0.01272 -0.00447 -0.01323 73 3PZ 0.00245 -0.00087 -0.02256 -0.00118 -0.00303 74 4XX -0.00008 0.00718 0.00932 -0.00180 -0.00527 75 4YY -0.00011 -0.00159 -0.00861 0.00116 0.00310 76 4ZZ -0.00008 -0.00273 -0.00074 -0.00115 -0.00365 77 4XY -0.00001 -0.00156 -0.00512 0.00074 -0.00161 78 4XZ 0.00001 -0.00774 -0.00811 0.00459 -0.00130 79 4YZ -0.00006 -0.00011 0.00185 -0.00056 -0.00129 80 8 H 1S 0.00007 0.01519 0.01734 0.02646 0.06721 81 2S 0.00091 0.00001 -0.00339 0.00090 0.01589 82 9 C 1S 0.00002 -0.05304 0.04541 -0.05743 -0.10454 83 2S 0.00055 0.09768 -0.09328 0.11118 0.20777 84 2PX 0.00002 -0.05817 0.06309 0.05034 -0.01770 85 2PY -0.00003 0.00751 0.03485 0.01744 0.03404 86 2PZ 0.00020 0.02905 -0.03088 0.01522 -0.01728 87 3S -0.00339 0.03688 0.01261 0.06920 0.16453 88 3PX 0.00016 0.00425 -0.01608 0.00737 0.00408 89 3PY -0.00090 0.00320 0.01272 0.00447 0.01323 90 3PZ -0.00245 -0.00087 0.02256 -0.00118 -0.00303 91 4XX 0.00008 0.00718 -0.00933 -0.00180 -0.00527 92 4YY 0.00011 -0.00159 0.00861 0.00116 0.00310 93 4ZZ 0.00008 -0.00273 0.00074 -0.00115 -0.00365 94 4XY -0.00001 0.00156 -0.00512 -0.00074 0.00161 95 4XZ -0.00001 -0.00774 0.00811 0.00459 -0.00130 96 4YZ -0.00006 0.00011 0.00185 0.00056 0.00129 97 10 H 1S -0.00007 0.01519 -0.01734 0.02646 0.06721 98 2S -0.00090 0.00001 0.00339 0.00090 0.01589 99 11 H 1S 0.00011 0.00269 -0.00433 0.03613 -0.00141 100 2S 0.00047 0.00214 -0.00483 0.00905 -0.00165 101 12 H 1S -0.00011 0.00269 0.00433 0.03613 -0.00141 102 2S -0.00047 0.00214 0.00483 0.00905 -0.00166 103 13 C 1S -0.70194 -0.00411 0.00286 -0.06447 0.06239 104 2S -0.03600 0.00623 -0.00455 0.12028 -0.11896 105 2PX 0.00001 -0.00211 0.00222 0.00396 -0.01052 106 2PY -0.00005 0.00007 0.00217 0.01691 -0.02257 107 2PZ 0.00025 -0.00345 0.00254 -0.03762 -0.00449 108 3S 0.01876 0.00408 0.00382 0.08157 -0.09590 109 3PX -0.00005 -0.00195 0.00008 0.00092 -0.00165 110 3PY 0.00286 0.00160 -0.00149 0.00078 -0.00625 111 3PZ -0.00151 -0.00249 -0.00177 -0.00027 -0.00157 112 4XX 0.00600 0.00001 -0.00040 -0.00215 0.00031 113 4YY 0.00597 -0.00024 0.00047 0.00103 -0.00176 114 4ZZ 0.00611 0.00019 -0.00013 0.00229 0.00278 115 4XY -0.00001 0.00005 -0.00009 -0.00001 0.00003 116 4XZ -0.00002 0.00048 -0.00055 -0.00050 0.00096 117 4YZ -0.00003 0.00018 -0.00024 -0.00011 0.00116 118 14 H 1S -0.00024 0.00257 -0.00301 0.02731 -0.03450 119 2S -0.00198 0.00205 -0.00262 -0.00005 -0.00924 120 15 H 1S -0.00021 0.00096 -0.00081 0.02846 -0.04006 121 2S -0.00184 0.00137 -0.00064 0.00089 -0.01014 122 16 C 1S 0.70270 -0.00411 -0.00286 -0.06447 0.06239 123 2S 0.03603 0.00623 0.00455 0.12028 -0.11896 124 2PX -0.00001 -0.00211 -0.00222 0.00396 -0.01052 125 2PY -0.00005 -0.00007 0.00217 -0.01691 0.02257 126 2PZ -0.00025 -0.00345 -0.00254 -0.03762 -0.00449 127 3S -0.01877 0.00408 -0.00382 0.08157 -0.09590 128 3PX 0.00005 -0.00194 -0.00008 0.00092 -0.00165 129 3PY 0.00286 -0.00160 -0.00149 -0.00078 0.00625 130 3PZ 0.00151 -0.00249 0.00177 -0.00027 -0.00157 131 4XX -0.00601 0.00001 0.00040 -0.00215 0.00031 132 4YY -0.00598 -0.00024 -0.00047 0.00103 -0.00176 133 4ZZ -0.00612 0.00019 0.00013 0.00229 0.00278 134 4XY -0.00001 -0.00005 -0.00009 0.00001 -0.00003 135 4XZ 0.00002 0.00048 0.00055 -0.00050 0.00096 136 4YZ -0.00003 -0.00018 -0.00024 0.00011 -0.00116 137 17 H 1S 0.00024 0.00257 0.00301 0.02731 -0.03450 138 2S 0.00198 0.00205 0.00262 -0.00005 -0.00924 139 18 H 1S 0.00021 0.00096 0.00081 0.02846 -0.04006 140 2S 0.00184 0.00137 0.00064 0.00089 -0.01014 141 19 O 1S -0.00001 -0.13097 0.15110 0.02219 0.00814 142 2S -0.00007 0.28232 -0.32922 -0.04956 -0.01917 143 2PX 0.00001 0.02477 -0.03468 0.03478 0.11631 144 2PY 0.00005 0.08273 -0.05558 -0.02057 -0.03974 145 2PZ 0.00002 0.00433 -0.00022 -0.01505 -0.07688 146 3S 0.00092 0.29061 -0.35900 -0.05754 -0.02179 147 3PX 0.00055 0.01360 -0.03126 0.01527 0.05225 148 3PY -0.00005 0.04972 -0.03362 -0.01137 -0.01888 149 3PZ -0.00007 0.00242 0.00429 -0.00670 -0.03505 150 4XX 0.00008 0.00099 -0.00276 0.00346 0.00603 151 4YY -0.00002 0.00592 0.00183 -0.00250 -0.00599 152 4ZZ -0.00004 -0.00629 0.00650 0.00065 -0.00040 153 4XY 0.00001 0.00031 -0.00213 0.00331 0.00910 154 4XZ 0.00004 -0.00610 0.00647 -0.00013 -0.00264 155 4YZ -0.00003 0.00361 -0.00164 -0.00196 -0.00682 156 20 O 1S 0.00001 -0.13097 -0.15110 0.02219 0.00814 157 2S 0.00007 0.28232 0.32922 -0.04956 -0.01917 158 2PX -0.00001 0.02477 0.03468 0.03478 0.11631 159 2PY 0.00005 -0.08273 -0.05558 0.02057 0.03974 160 2PZ -0.00002 0.00433 0.00022 -0.01505 -0.07688 161 3S -0.00092 0.29061 0.35900 -0.05754 -0.02179 162 3PX -0.00055 0.01360 0.03126 0.01527 0.05225 163 3PY -0.00005 -0.04972 -0.03362 0.01137 0.01888 164 3PZ 0.00007 0.00242 -0.00429 -0.00670 -0.03505 165 4XX -0.00007 0.00099 0.00276 0.00346 0.00603 166 4YY 0.00002 0.00592 -0.00183 -0.00250 -0.00599 167 4ZZ 0.00004 -0.00629 -0.00650 0.00065 -0.00040 168 4XY 0.00001 -0.00031 -0.00213 -0.00331 -0.00910 169 4XZ -0.00004 -0.00610 -0.00647 -0.00013 -0.00264 170 4YZ -0.00003 -0.00361 -0.00164 0.00196 0.00682 171 21 C 1S 0.00000 -0.08663 0.00000 0.03491 0.10035 172 2S 0.00000 0.16724 0.00000 -0.07099 -0.20762 173 2PX 0.00000 0.06532 0.00000 -0.00808 0.01138 174 2PY -0.00005 0.00000 0.13237 0.00000 0.00000 175 2PZ 0.00000 -0.05543 0.00000 0.01561 0.00044 176 3S 0.00000 0.03286 0.00000 -0.03732 -0.15104 177 3PX 0.00000 -0.01025 0.00000 0.00369 0.00402 178 3PY -0.00023 0.00000 0.00862 0.00000 0.00000 179 3PZ 0.00000 0.01302 0.00000 -0.00176 -0.00812 180 4XX 0.00000 -0.00081 0.00000 0.00217 0.00468 181 4YY 0.00000 0.00793 0.00000 -0.00251 -0.00214 182 4ZZ 0.00000 -0.00449 0.00000 0.00143 0.00349 183 4XY -0.00003 0.00000 0.01867 0.00000 0.00000 184 4XZ 0.00000 -0.00848 0.00000 0.00114 -0.00252 185 4YZ 0.00002 0.00000 -0.01686 0.00000 0.00000 186 22 H 1S 0.00000 0.02672 0.00000 -0.01414 -0.06312 187 2S 0.00000 -0.00319 0.00000 0.00171 -0.01390 188 23 H 1S 0.00000 0.02592 0.00000 -0.01765 -0.06721 189 2S 0.00000 0.00181 0.00000 -0.00176 -0.01687 16 17 18 19 20 O O O O O Eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 1 1 C 1S -0.04807 -0.11326 0.04831 0.00604 0.02803 2 2S 0.09329 0.21894 -0.09585 -0.01105 -0.05586 3 2PX -0.04183 0.00724 -0.06566 -0.00553 -0.06035 4 2PY 0.05985 -0.07835 0.05757 -0.00795 0.09321 5 2PZ 0.02152 -0.01341 0.01378 -0.01416 0.04097 6 3S 0.06009 0.16873 -0.09023 -0.01682 -0.04972 7 3PX -0.00071 0.00202 -0.01765 0.00255 -0.01770 8 3PY 0.01353 -0.00513 0.00524 -0.00246 0.02066 9 3PZ 0.00026 -0.00423 0.00112 -0.00650 0.01305 10 4XX 0.00509 -0.00425 0.00588 0.00108 0.00413 11 4YY -0.00452 0.00535 -0.00346 0.00054 -0.00170 12 4ZZ -0.00191 -0.01066 0.00294 -0.00104 0.00292 13 4XY -0.00353 0.00300 -0.00216 -0.00056 -0.00447 14 4XZ -0.00555 -0.00305 0.00125 0.00184 -0.00246 15 4YZ 0.00187 -0.00120 0.00159 -0.00113 0.00191 16 2 C 1S -0.12156 0.00582 -0.04700 0.00702 -0.08604 17 2S 0.23435 -0.01280 0.09375 -0.01412 0.17563 18 2PX 0.00092 0.05456 -0.03974 -0.05809 0.01206 19 2PY 0.00056 -0.00762 -0.00358 -0.00151 0.08338 20 2PZ -0.00189 -0.07233 -0.03958 -0.10265 0.00608 21 3S 0.20006 -0.00383 0.08992 -0.01062 0.17548 22 3PX 0.00600 0.00764 -0.00243 -0.01590 -0.00002 23 3PY -0.00237 -0.00746 -0.00206 -0.00185 0.02835 24 3PZ -0.00437 -0.01401 -0.01117 -0.03410 0.00006 25 4XX -0.00248 0.00477 -0.00425 0.00544 -0.00467 26 4YY -0.00110 0.00071 0.00166 -0.00016 0.00342 27 4ZZ -0.00124 -0.00571 -0.00341 -0.00457 -0.00753 28 4XY -0.00027 -0.00531 0.00428 0.00187 -0.00091 29 4XZ -0.00002 -0.00321 0.00299 0.00544 -0.00108 30 4YZ 0.00004 0.00633 0.00248 0.00352 -0.00160 31 3 C 1S 0.12156 0.00582 -0.04700 -0.00702 -0.08604 32 2S -0.23435 -0.01280 0.09375 0.01411 0.17563 33 2PX -0.00092 0.05456 -0.03974 0.05809 0.01207 34 2PY 0.00056 0.00762 0.00358 -0.00150 -0.08338 35 2PZ 0.00189 -0.07234 -0.03958 0.10265 0.00608 36 3S -0.20006 -0.00384 0.08992 0.01062 0.17548 37 3PX -0.00600 0.00764 -0.00243 0.01590 -0.00002 38 3PY -0.00237 0.00745 0.00206 -0.00185 -0.02835 39 3PZ 0.00437 -0.01401 -0.01117 0.03410 0.00006 40 4XX 0.00248 0.00477 -0.00425 -0.00544 -0.00467 41 4YY 0.00110 0.00071 0.00166 0.00016 0.00342 42 4ZZ 0.00124 -0.00571 -0.00341 0.00457 -0.00753 43 4XY -0.00027 0.00531 -0.00428 0.00187 0.00091 44 4XZ 0.00002 -0.00321 0.00299 -0.00544 -0.00108 45 4YZ 0.00004 -0.00633 -0.00248 0.00352 0.00160 46 4 C 1S 0.04807 -0.11326 0.04831 -0.00604 0.02803 47 2S -0.09330 0.21894 -0.09585 0.01105 -0.05585 48 2PX 0.04183 0.00724 -0.06566 0.00553 -0.06035 49 2PY 0.05985 0.07835 -0.05757 -0.00795 -0.09321 50 2PZ -0.02152 -0.01341 0.01378 0.01416 0.04097 51 3S -0.06010 0.16872 -0.09023 0.01682 -0.04972 52 3PX 0.00071 0.00202 -0.01765 -0.00255 -0.01770 53 3PY 0.01353 0.00513 -0.00524 -0.00245 -0.02066 54 3PZ -0.00026 -0.00423 0.00112 0.00650 0.01305 55 4XX -0.00509 -0.00425 0.00588 -0.00108 0.00413 56 4YY 0.00452 0.00535 -0.00346 -0.00054 -0.00170 57 4ZZ 0.00191 -0.01066 0.00294 0.00104 0.00292 58 4XY -0.00353 -0.00300 0.00216 -0.00056 0.00447 59 4XZ 0.00555 -0.00305 0.00125 -0.00184 -0.00246 60 4YZ 0.00187 0.00120 -0.00159 -0.00113 -0.00191 61 5 H 1S 0.02934 0.06283 -0.04526 -0.00618 -0.02598 62 2S 0.00581 0.01352 -0.01528 -0.00366 -0.00934 63 6 H 1S -0.02934 0.06283 -0.04526 0.00618 -0.02598 64 2S -0.00581 0.01352 -0.01528 0.00366 -0.00934 65 7 C 1S -0.04896 0.01142 -0.03488 -0.08671 0.05228 66 2S 0.09515 -0.02255 0.06797 0.18247 -0.10829 67 2PX 0.05624 0.00974 0.13032 -0.01038 0.01774 68 2PY 0.04814 0.00080 -0.05575 0.09186 0.13812 69 2PZ 0.01855 -0.01901 -0.01803 -0.03071 0.08819 70 3S 0.08912 -0.02257 0.07709 0.16246 -0.10658 71 3PX 0.01143 0.00340 0.03427 0.00717 -0.00176 72 3PY 0.00605 0.00023 -0.01410 0.02482 0.04542 73 3PZ 0.00689 -0.00963 0.00143 -0.01956 0.02734 74 4XX 0.00125 0.00186 -0.00955 -0.00029 0.01144 75 4YY -0.00559 -0.00022 0.00296 -0.00999 -0.00461 76 4ZZ 0.00142 -0.00141 0.00101 0.00135 0.00092 77 4XY 0.00426 0.00018 0.00601 -0.00244 -0.00141 78 4XZ 0.00544 -0.00073 0.00857 -0.00136 0.00096 79 4YZ 0.00113 -0.00010 -0.00258 -0.00326 0.00527 80 8 H 1S 0.03207 -0.00056 0.02669 0.09271 -0.05624 81 2S 0.00705 -0.00147 0.00933 0.03277 -0.02444 82 9 C 1S 0.04896 0.01143 -0.03488 0.08671 0.05228 83 2S -0.09515 -0.02255 0.06796 -0.18247 -0.10829 84 2PX -0.05624 0.00974 0.13032 0.01038 0.01774 85 2PY 0.04814 -0.00080 0.05575 0.09186 -0.13812 86 2PZ -0.01855 -0.01901 -0.01803 0.03071 0.08819 87 3S -0.08912 -0.02257 0.07708 -0.16246 -0.10659 88 3PX -0.01143 0.00340 0.03427 -0.00717 -0.00176 89 3PY 0.00605 -0.00023 0.01410 0.02482 -0.04542 90 3PZ -0.00689 -0.00963 0.00143 0.01956 0.02734 91 4XX -0.00125 0.00186 -0.00955 0.00029 0.01144 92 4YY 0.00559 -0.00022 0.00296 0.00999 -0.00461 93 4ZZ -0.00142 -0.00141 0.00101 -0.00135 0.00092 94 4XY 0.00426 -0.00018 -0.00601 -0.00244 0.00141 95 4XZ -0.00544 -0.00073 0.00857 0.00136 0.00096 96 4YZ 0.00113 0.00010 0.00258 -0.00326 -0.00527 97 10 H 1S -0.03207 -0.00056 0.02669 -0.09272 -0.05624 98 2S -0.00705 -0.00147 0.00933 -0.03277 -0.02444 99 11 H 1S -0.07730 -0.00547 0.03275 0.00573 0.10607 100 2S -0.01784 0.00025 0.00990 0.00194 0.04866 101 12 H 1S 0.07730 -0.00547 0.03275 -0.00573 0.10607 102 2S 0.01784 0.00025 0.00990 -0.00194 0.04865 103 13 C 1S 0.05624 0.10469 0.03462 -0.07891 0.03599 104 2S -0.10750 -0.19941 -0.06700 0.15804 -0.07265 105 2PX -0.00316 0.01205 -0.01376 0.00899 0.00909 106 2PY 0.05233 -0.03593 -0.02279 -0.07867 -0.06601 107 2PZ 0.04293 -0.00996 -0.04348 0.00830 -0.08105 108 3S -0.09125 -0.17758 -0.06891 0.15176 -0.07255 109 3PX 0.00019 0.00634 -0.00634 0.00252 0.00274 110 3PY 0.01556 -0.00657 -0.00549 -0.02469 -0.02151 111 3PZ 0.00670 -0.00057 -0.01043 0.00649 -0.02662 112 4XX -0.00009 0.00079 -0.00147 0.00424 -0.00250 113 4YY 0.00672 -0.00314 -0.00148 -0.00886 -0.00224 114 4ZZ -0.00612 0.00404 0.00491 0.00028 0.00722 115 4XY 0.00021 -0.00006 -0.00023 -0.00070 -0.00006 116 4XZ 0.00047 -0.00138 0.00012 -0.00051 -0.00088 117 4YZ -0.00318 0.00170 0.00147 -0.00196 0.00454 118 14 H 1S -0.03447 -0.06659 -0.02298 0.07014 -0.03632 119 2S -0.00444 -0.01191 -0.00728 0.02784 -0.01466 120 15 H 1S -0.03498 -0.05982 -0.03570 0.07638 -0.03387 121 2S -0.00615 -0.01457 -0.01367 0.02890 -0.01493 122 16 C 1S -0.05624 0.10469 0.03462 0.07891 0.03599 123 2S 0.10750 -0.19941 -0.06700 -0.15804 -0.07265 124 2PX 0.00316 0.01205 -0.01376 -0.00899 0.00909 125 2PY 0.05233 0.03593 0.02279 -0.07867 0.06601 126 2PZ -0.04293 -0.00996 -0.04348 -0.00830 -0.08105 127 3S 0.09125 -0.17758 -0.06891 -0.15176 -0.07255 128 3PX -0.00019 0.00634 -0.00634 -0.00252 0.00274 129 3PY 0.01556 0.00657 0.00549 -0.02469 0.02151 130 3PZ -0.00670 -0.00057 -0.01043 -0.00649 -0.02662 131 4XX 0.00009 0.00079 -0.00147 -0.00424 -0.00250 132 4YY -0.00672 -0.00314 -0.00148 0.00886 -0.00224 133 4ZZ 0.00612 0.00404 0.00491 -0.00028 0.00722 134 4XY 0.00021 0.00006 0.00023 -0.00070 0.00006 135 4XZ -0.00047 -0.00138 0.00012 0.00051 -0.00088 136 4YZ -0.00318 -0.00170 -0.00147 -0.00196 -0.00454 137 17 H 1S 0.03447 -0.06659 -0.02298 -0.07014 -0.03632 138 2S 0.00444 -0.01191 -0.00728 -0.02784 -0.01466 139 18 H 1S 0.03498 -0.05982 -0.03570 -0.07638 -0.03386 140 2S 0.00615 -0.01457 -0.01367 -0.02890 -0.01493 141 19 O 1S -0.02481 -0.00415 0.05424 -0.02181 -0.04103 142 2S 0.05567 0.00833 -0.12253 0.05185 0.09508 143 2PX -0.04179 -0.02864 -0.09293 -0.14148 0.01405 144 2PY 0.01996 0.01048 0.06023 0.04567 -0.07355 145 2PZ 0.01570 0.00710 0.07684 0.09937 0.01418 146 3S 0.07292 0.01687 -0.17578 0.06188 0.13303 147 3PX -0.01590 -0.01071 -0.04346 -0.06701 0.00159 148 3PY 0.00897 0.00651 0.02805 0.01679 -0.03879 149 3PZ 0.00627 0.00145 0.03389 0.04752 0.01121 150 4XX -0.00347 -0.00171 0.00054 -0.00660 0.00100 151 4YY 0.00062 0.00116 0.00779 0.00284 -0.00611 152 4ZZ -0.00083 -0.00062 0.00268 0.00017 -0.00051 153 4XY -0.00154 -0.00193 -0.00499 -0.00521 -0.00322 154 4XZ 0.00006 -0.00053 0.00013 0.00338 0.00193 155 4YZ 0.00105 0.00076 0.00548 0.00418 0.00166 156 20 O 1S 0.02481 -0.00415 0.05424 0.02181 -0.04103 157 2S -0.05567 0.00832 -0.12253 -0.05185 0.09508 158 2PX 0.04179 -0.02863 -0.09293 0.14148 0.01405 159 2PY 0.01996 -0.01048 -0.06023 0.04566 0.07355 160 2PZ -0.01570 0.00710 0.07683 -0.09937 0.01418 161 3S -0.07292 0.01687 -0.17578 -0.06188 0.13303 162 3PX 0.01590 -0.01071 -0.04346 0.06701 0.00159 163 3PY 0.00897 -0.00651 -0.02805 0.01679 0.03879 164 3PZ -0.00627 0.00145 0.03389 -0.04752 0.01121 165 4XX 0.00347 -0.00171 0.00054 0.00660 0.00100 166 4YY -0.00062 0.00116 0.00779 -0.00284 -0.00611 167 4ZZ 0.00083 -0.00062 0.00268 -0.00017 -0.00051 168 4XY -0.00154 0.00193 0.00499 -0.00521 0.00322 169 4XZ -0.00006 -0.00053 0.00013 -0.00338 0.00193 170 4YZ 0.00105 -0.00076 -0.00548 0.00418 -0.00166 171 21 C 1S 0.00000 -0.02034 -0.12141 0.00000 0.04215 172 2S 0.00000 0.04199 0.25755 0.00000 -0.08872 173 2PX 0.00000 -0.00621 -0.07186 0.00000 0.02186 174 2PY -0.05584 0.00000 0.00000 -0.15599 0.00000 175 2PZ 0.00000 -0.00912 0.06340 0.00000 -0.01651 176 3S 0.00000 0.03322 0.23676 0.00000 -0.08987 177 3PX 0.00000 -0.00571 -0.02423 0.00000 0.00379 178 3PY -0.00729 0.00000 0.00000 -0.03932 0.00000 179 3PZ 0.00000 0.00182 0.02848 0.00000 -0.00634 180 4XX 0.00000 -0.00160 0.00012 0.00000 -0.00272 181 4YY 0.00000 0.00072 -0.00978 0.00000 0.00875 182 4ZZ 0.00000 -0.00079 0.00033 0.00000 -0.00291 183 4XY -0.00456 0.00000 0.00000 -0.00997 0.00000 184 4XZ 0.00000 -0.00010 0.00694 0.00000 0.00005 185 4YZ 0.00554 0.00000 0.00000 0.01041 0.00000 186 22 H 1S 0.00000 0.00734 0.11182 0.00000 -0.04289 187 2S 0.00000 -0.00560 0.03266 0.00000 -0.01825 188 23 H 1S 0.00000 0.01537 0.11429 0.00000 -0.04272 189 2S 0.00000 0.00248 0.03769 0.00000 -0.01680 21 22 23 24 25 O O O O O Eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 1 1 C 1S 0.08680 0.00193 -0.01391 0.06734 0.00309 2 2S -0.17608 -0.00166 0.02932 -0.13731 -0.00575 3 2PX 0.00251 -0.05369 0.13293 -0.08690 0.08820 4 2PY -0.11931 -0.07983 0.02580 -0.09463 0.14133 5 2PZ 0.00256 0.03539 -0.09307 0.03257 -0.02303 6 3S -0.15594 -0.02332 0.03734 -0.14580 -0.00522 7 3PX -0.00428 -0.01135 0.04039 -0.03028 0.03074 8 3PY -0.04638 -0.02425 0.00913 -0.04287 0.03660 9 3PZ 0.00537 0.00918 -0.03191 0.00964 -0.00552 10 4XX -0.00429 -0.00097 0.00143 0.00024 0.00262 11 4YY 0.00674 -0.00071 0.00272 0.00552 0.00005 12 4ZZ 0.00484 -0.00031 -0.00229 0.00273 0.00216 13 4XY -0.00272 0.00172 0.00066 -0.01125 -0.00116 14 4XZ 0.00612 -0.00015 0.00020 0.00434 -0.00274 15 4YZ 0.00164 -0.00103 0.00016 0.00482 0.00045 16 2 C 1S 0.02372 0.00276 0.00962 -0.05892 -0.01622 17 2S -0.04982 -0.00784 -0.01417 0.12498 0.03878 18 2PX -0.10962 -0.02923 -0.09286 -0.08847 0.04477 19 2PY -0.00307 -0.12726 0.08273 0.04784 0.11458 20 2PZ 0.08952 0.02642 -0.01346 -0.02261 0.03728 21 3S -0.04743 -0.00126 -0.04792 0.13722 0.02722 22 3PX -0.03253 -0.00328 -0.02387 -0.03180 0.03919 23 3PY -0.00438 -0.06443 0.05296 0.03120 0.06629 24 3PZ 0.02762 0.01190 -0.00296 -0.01310 0.00292 25 4XX -0.00345 0.00053 0.00398 -0.00731 -0.00106 26 4YY -0.00154 -0.00034 -0.00026 0.00637 0.00344 27 4ZZ 0.00693 -0.00376 0.00048 -0.00605 -0.00080 28 4XY 0.00378 0.00127 0.00437 0.00285 0.00370 29 4XZ 0.00579 -0.00225 -0.00134 0.00425 -0.00176 30 4YZ -0.00313 0.00037 0.00013 0.00046 -0.00112 31 3 C 1S -0.02371 0.00276 0.00962 0.05892 -0.01622 32 2S 0.04981 -0.00784 -0.01417 -0.12498 0.03878 33 2PX 0.10962 -0.02923 -0.09286 0.08847 0.04477 34 2PY -0.00307 0.12726 -0.08273 0.04784 -0.11458 35 2PZ -0.08952 0.02642 -0.01346 0.02261 0.03728 36 3S 0.04742 -0.00126 -0.04792 -0.13722 0.02722 37 3PX 0.03253 -0.00328 -0.02387 0.03180 0.03919 38 3PY -0.00438 0.06443 -0.05296 0.03120 -0.06629 39 3PZ -0.02762 0.01190 -0.00296 0.01310 0.00292 40 4XX 0.00345 0.00053 0.00398 0.00731 -0.00106 41 4YY 0.00154 -0.00034 -0.00026 -0.00637 0.00344 42 4ZZ -0.00693 -0.00376 0.00048 0.00605 -0.00080 43 4XY 0.00378 -0.00127 -0.00437 0.00285 -0.00370 44 4XZ -0.00579 -0.00225 -0.00134 -0.00425 -0.00176 45 4YZ -0.00313 -0.00037 -0.00013 0.00046 0.00112 46 4 C 1S -0.08680 0.00193 -0.01391 -0.06734 0.00308 47 2S 0.17608 -0.00166 0.02933 0.13730 -0.00575 48 2PX -0.00251 -0.05369 0.13293 0.08689 0.08820 49 2PY -0.11930 0.07983 -0.02580 -0.09463 -0.14134 50 2PZ -0.00256 0.03539 -0.09307 -0.03257 -0.02303 51 3S 0.15595 -0.02332 0.03735 0.14580 -0.00522 52 3PX 0.00428 -0.01135 0.04039 0.03027 0.03074 53 3PY -0.04638 0.02425 -0.00913 -0.04286 -0.03660 54 3PZ -0.00537 0.00917 -0.03191 -0.00964 -0.00552 55 4XX 0.00429 -0.00097 0.00143 -0.00024 0.00262 56 4YY -0.00674 -0.00071 0.00272 -0.00552 0.00005 57 4ZZ -0.00484 -0.00031 -0.00229 -0.00273 0.00216 58 4XY -0.00272 -0.00172 -0.00066 -0.01125 0.00116 59 4XZ -0.00612 -0.00015 0.00020 -0.00434 -0.00274 60 4YZ 0.00164 0.00103 -0.00016 0.00482 -0.00045 61 5 H 1S -0.10298 -0.04951 0.08928 -0.13642 0.08035 62 2S -0.04517 -0.03326 0.05827 -0.08354 0.06151 63 6 H 1S 0.10298 -0.04951 0.08929 0.13641 0.08035 64 2S 0.04517 -0.03326 0.05827 0.08354 0.06151 65 7 C 1S -0.03664 0.01143 -0.01177 0.00549 -0.00406 66 2S 0.07674 -0.02549 0.02359 -0.01245 0.00643 67 2PX -0.04056 0.01163 0.00112 0.13248 -0.06124 68 2PY 0.03917 -0.10782 0.05832 -0.00198 -0.13215 69 2PZ 0.00805 0.18007 0.07011 0.03910 0.01302 70 3S 0.07754 -0.02848 0.04269 -0.00945 0.01659 71 3PX -0.01213 0.00708 0.01245 0.04117 -0.02282 72 3PY 0.00969 -0.03915 0.02238 -0.00305 -0.05528 73 3PZ 0.00274 0.07428 0.04030 0.01399 0.01898 74 4XX -0.00214 0.00269 -0.00455 -0.00409 0.00027 75 4YY -0.00452 -0.00063 -0.00025 0.00263 0.00298 76 4ZZ 0.00191 -0.00495 0.00339 0.00218 -0.00347 77 4XY -0.00402 0.00024 -0.00063 0.01094 0.01190 78 4XZ -0.00155 -0.00250 -0.00340 0.00770 -0.00303 79 4YZ 0.00030 -0.00137 0.00232 0.00229 -0.00197 80 8 H 1S 0.03092 -0.11309 -0.00972 -0.02145 -0.02854 81 2S 0.01185 -0.06719 -0.00141 -0.01537 -0.01617 82 9 C 1S 0.03663 0.01143 -0.01177 -0.00549 -0.00406 83 2S -0.07674 -0.02549 0.02359 0.01245 0.00643 84 2PX 0.04056 0.01163 0.00112 -0.13248 -0.06124 85 2PY 0.03917 0.10782 -0.05832 -0.00198 0.13215 86 2PZ -0.00805 0.18007 0.07011 -0.03910 0.01302 87 3S -0.07753 -0.02848 0.04269 0.00945 0.01659 88 3PX 0.01213 0.00708 0.01245 -0.04117 -0.02282 89 3PY 0.00969 0.03915 -0.02238 -0.00305 0.05528 90 3PZ -0.00274 0.07428 0.04031 -0.01399 0.01898 91 4XX 0.00214 0.00269 -0.00455 0.00409 0.00027 92 4YY 0.00452 -0.00063 -0.00025 -0.00263 0.00298 93 4ZZ -0.00191 -0.00495 0.00339 -0.00218 -0.00347 94 4XY -0.00402 -0.00024 0.00063 0.01094 -0.01190 95 4XZ 0.00155 -0.00250 -0.00340 -0.00770 -0.00303 96 4YZ 0.00030 0.00137 -0.00232 0.00229 0.00197 97 10 H 1S -0.03092 -0.11309 -0.00972 0.02145 -0.02854 98 2S -0.01185 -0.06719 -0.00141 0.01537 -0.01617 99 11 H 1S 0.02245 -0.06743 0.03415 -0.07903 0.07778 100 2S 0.00851 -0.03489 0.01609 -0.03651 0.03872 101 12 H 1S -0.02246 -0.06743 0.03415 0.07903 0.07778 102 2S -0.00851 -0.03489 0.01609 0.03651 0.03872 103 13 C 1S 0.07208 0.01424 0.00188 -0.03853 0.00233 104 2S -0.14495 -0.02901 -0.00572 0.07962 -0.00652 105 2PX 0.02127 -0.03932 -0.11828 0.02356 0.03779 106 2PY 0.07240 0.03949 -0.03762 -0.03636 -0.06815 107 2PZ -0.02723 -0.08526 0.04684 0.07490 0.01056 108 3S -0.14929 -0.03732 0.00123 0.08647 0.01328 109 3PX 0.00960 -0.01950 -0.05451 0.00817 0.01048 110 3PY 0.02784 0.01658 -0.00933 -0.01714 -0.02866 111 3PZ -0.01399 -0.03024 0.00738 0.03398 0.00086 112 4XX -0.00469 -0.00351 0.00414 0.00581 0.00165 113 4YY 0.00821 -0.00151 -0.00053 -0.00513 -0.00055 114 4ZZ 0.00137 0.00264 -0.00206 -0.00417 0.00111 115 4XY -0.00169 0.00051 0.00123 -0.00164 -0.00118 116 4XZ -0.00192 -0.00047 -0.00071 -0.00010 0.00146 117 4YZ 0.00331 -0.00223 0.00177 -0.00654 0.00261 118 14 H 1S -0.08127 -0.01894 0.07403 0.04723 -0.00630 119 2S -0.03025 -0.01074 0.05481 0.02151 -0.01476 120 15 H 1S -0.06664 -0.05731 -0.02881 0.07269 0.03092 121 2S -0.02584 -0.03327 -0.01087 0.04264 0.02390 122 16 C 1S -0.07208 0.01424 0.00188 0.03853 0.00233 123 2S 0.14496 -0.02901 -0.00572 -0.07962 -0.00652 124 2PX -0.02127 -0.03932 -0.11828 -0.02356 0.03779 125 2PY 0.07239 -0.03949 0.03762 -0.03636 0.06815 126 2PZ 0.02723 -0.08526 0.04684 -0.07490 0.01056 127 3S 0.14929 -0.03732 0.00123 -0.08647 0.01328 128 3PX -0.00960 -0.01950 -0.05451 -0.00817 0.01048 129 3PY 0.02784 -0.01658 0.00933 -0.01714 0.02866 130 3PZ 0.01399 -0.03024 0.00738 -0.03398 0.00086 131 4XX 0.00469 -0.00351 0.00414 -0.00581 0.00165 132 4YY -0.00821 -0.00151 -0.00053 0.00512 -0.00055 133 4ZZ -0.00137 0.00264 -0.00206 0.00417 0.00111 134 4XY -0.00169 -0.00051 -0.00123 -0.00164 0.00118 135 4XZ 0.00192 -0.00047 -0.00071 0.00010 0.00146 136 4YZ 0.00331 0.00223 -0.00177 -0.00654 -0.00261 137 17 H 1S 0.08127 -0.01894 0.07403 -0.04723 -0.00630 138 2S 0.03025 -0.01074 0.05481 -0.02151 -0.01476 139 18 H 1S 0.06664 -0.05731 -0.02881 -0.07269 0.03092 140 2S 0.02584 -0.03327 -0.01087 -0.04264 0.02390 141 19 O 1S -0.01282 0.00890 0.01123 -0.00526 0.03925 142 2S 0.03016 -0.01830 -0.02516 0.01138 -0.08532 143 2PX -0.10703 0.06648 0.12453 0.12583 -0.00201 144 2PY 0.03170 0.08483 -0.05533 -0.03918 0.22848 145 2PZ 0.05798 0.08952 0.08977 -0.12709 -0.00593 146 3S 0.04165 -0.03387 -0.04586 0.02466 -0.15277 147 3PX -0.05080 0.03793 0.06635 0.06093 0.00237 148 3PY 0.01341 0.04686 -0.03259 -0.01644 0.13399 149 3PZ 0.02481 0.04767 0.05500 -0.06565 -0.00775 150 4XX -0.00401 -0.00205 0.00464 0.00107 -0.00653 151 4YY 0.00203 0.00631 -0.00502 -0.00208 0.01879 152 4ZZ 0.00014 -0.00355 0.00359 -0.00027 -0.00414 153 4XY -0.00384 0.00931 0.00485 0.00445 0.00762 154 4XZ 0.00068 0.00572 0.00156 -0.00234 0.00270 155 4YZ 0.00254 0.00412 0.00729 -0.00490 -0.00273 156 20 O 1S 0.01282 0.00890 0.01123 0.00526 0.03925 157 2S -0.03016 -0.01830 -0.02516 -0.01138 -0.08532 158 2PX 0.10702 0.06649 0.12453 -0.12583 -0.00201 159 2PY 0.03170 -0.08483 0.05533 -0.03918 -0.22848 160 2PZ -0.05798 0.08952 0.08976 0.12709 -0.00593 161 3S -0.04166 -0.03387 -0.04586 -0.02465 -0.15277 162 3PX 0.05080 0.03793 0.06635 -0.06093 0.00236 163 3PY 0.01341 -0.04686 0.03258 -0.01644 -0.13399 164 3PZ -0.02481 0.04767 0.05500 0.06565 -0.00775 165 4XX 0.00401 -0.00205 0.00464 -0.00107 -0.00653 166 4YY -0.00203 0.00631 -0.00502 0.00208 0.01879 167 4ZZ -0.00014 -0.00355 0.00359 0.00027 -0.00414 168 4XY -0.00384 -0.00931 -0.00485 0.00445 -0.00762 169 4XZ -0.00068 0.00572 0.00156 0.00234 0.00270 170 4YZ 0.00254 -0.00412 -0.00729 -0.00490 0.00273 171 21 C 1S 0.00000 0.01605 -0.01587 0.00000 -0.00980 172 2S 0.00000 -0.03539 0.03103 0.00000 0.02588 173 2PX 0.00000 0.18004 0.05602 0.00000 0.15956 174 2PY -0.10920 0.00000 0.00000 0.14972 0.00000 175 2PZ 0.00000 0.02076 0.24133 0.00000 -0.14602 176 3S 0.00000 -0.04072 0.04716 0.00000 0.00380 177 3PX 0.00000 0.07136 0.03476 0.00000 0.05369 178 3PY -0.02781 0.00000 0.00000 0.05310 0.00000 179 3PZ 0.00000 0.01721 0.08880 0.00000 -0.04914 180 4XX 0.00000 0.00034 0.00066 0.00000 0.00177 181 4YY 0.00000 0.00427 -0.00827 0.00000 0.00011 182 4ZZ 0.00000 -0.00189 0.00660 0.00000 -0.00199 183 4XY -0.00564 0.00000 0.00000 0.00709 0.00000 184 4XZ 0.00000 -0.00687 0.00569 0.00000 -0.01318 185 4YZ 0.00759 0.00000 0.00000 -0.00601 0.00000 186 22 H 1S 0.00000 0.00343 0.14246 0.00000 -0.05768 187 2S 0.00000 -0.00372 0.09288 0.00000 -0.04811 188 23 H 1S 0.00000 -0.10006 -0.03645 0.00000 -0.05369 189 2S 0.00000 -0.05518 -0.02021 0.00000 -0.04373 26 27 28 29 30 O O O O O Eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 1 1 C 1S 0.00046 0.00552 -0.00301 0.01844 0.02408 2 2S -0.00184 -0.01066 0.00471 -0.04244 -0.04728 3 2PX -0.06926 0.00725 -0.11615 0.08771 -0.03066 4 2PY 0.00766 -0.00196 -0.00467 0.24216 -0.02054 5 2PZ 0.08164 0.01939 -0.02998 -0.06753 0.03686 6 3S 0.01079 -0.01962 0.01988 -0.03751 -0.11673 7 3PX -0.02656 -0.00141 -0.05412 0.02862 0.00892 8 3PY 0.00404 0.01053 0.00171 0.07223 0.01493 9 3PZ 0.03796 0.01494 -0.01922 -0.02558 0.00623 10 4XX -0.00263 -0.00170 0.00205 0.01081 -0.00538 11 4YY -0.00067 0.00256 -0.00009 -0.00625 0.00540 12 4ZZ 0.00219 0.00134 -0.00384 0.00286 0.00224 13 4XY -0.00156 -0.00080 -0.00014 0.00347 -0.00626 14 4XZ -0.00050 -0.00178 0.00362 -0.00388 0.00224 15 4YZ -0.00056 0.00221 0.00252 -0.00181 0.00483 16 2 C 1S 0.00534 -0.02502 0.00260 0.00536 -0.00529 17 2S -0.00722 0.05344 -0.00415 -0.00962 0.00321 18 2PX 0.11274 0.02011 0.02026 -0.03153 0.12991 19 2PY 0.00949 0.06765 0.01706 -0.08622 0.19129 20 2PZ -0.00032 0.08164 -0.14125 -0.06317 0.03652 21 3S -0.03406 0.06853 -0.01720 -0.02251 0.04049 22 3PX 0.04325 -0.00359 0.00095 -0.00030 0.07184 23 3PY 0.01917 0.02680 0.01806 -0.03085 0.04357 24 3PZ 0.00670 0.04515 -0.05049 -0.03079 0.01210 25 4XX 0.00163 -0.00063 -0.00137 0.00310 -0.00925 26 4YY 0.00023 0.00644 0.00057 -0.00587 0.01193 27 4ZZ 0.00000 -0.00795 0.00181 0.00054 -0.00290 28 4XY -0.00575 0.00020 -0.00160 0.00727 -0.00383 29 4XZ 0.00292 -0.00391 -0.00180 0.00347 0.00152 30 4YZ 0.00023 -0.00265 0.00665 -0.00331 -0.00166 31 3 C 1S 0.00534 0.02502 0.00260 0.00536 0.00529 32 2S -0.00722 -0.05344 -0.00415 -0.00962 -0.00322 33 2PX 0.11274 -0.02010 0.02026 -0.03142 -0.12994 34 2PY -0.00949 0.06765 -0.01706 0.08607 0.19136 35 2PZ -0.00031 -0.08165 -0.14124 -0.06314 -0.03658 36 3S -0.03406 -0.06853 -0.01720 -0.02247 -0.04051 37 3PX 0.04325 0.00359 0.00095 -0.00024 -0.07184 38 3PY -0.01917 0.02680 -0.01806 0.03081 0.04359 39 3PZ 0.00670 -0.04515 -0.05049 -0.03078 -0.01212 40 4XX 0.00163 0.00063 -0.00137 0.00310 0.00925 41 4YY 0.00023 -0.00644 0.00057 -0.00586 -0.01193 42 4ZZ 0.00000 0.00795 0.00181 0.00053 0.00290 43 4XY 0.00575 0.00020 0.00160 -0.00726 -0.00384 44 4XZ 0.00292 0.00391 -0.00180 0.00347 -0.00151 45 4YZ -0.00023 -0.00265 -0.00665 0.00331 -0.00166 46 4 C 1S 0.00046 -0.00552 -0.00301 0.01846 -0.02407 47 2S -0.00184 0.01066 0.00471 -0.04248 0.04724 48 2PX -0.06926 -0.00726 -0.11615 0.08768 0.03074 49 2PY -0.00766 -0.00197 0.00467 -0.24214 -0.02074 50 2PZ 0.08164 -0.01939 -0.02998 -0.06750 -0.03691 51 3S 0.01079 0.01962 0.01988 -0.03761 0.11669 52 3PX -0.02656 0.00140 -0.05412 0.02863 -0.00889 53 3PY -0.00404 0.01053 -0.00171 -0.07225 0.01487 54 3PZ 0.03796 -0.01494 -0.01922 -0.02557 -0.00625 55 4XX -0.00263 0.00170 0.00205 0.01080 0.00539 56 4YY -0.00067 -0.00256 -0.00009 -0.00624 -0.00540 57 4ZZ 0.00219 -0.00134 -0.00384 0.00286 -0.00224 58 4XY 0.00156 -0.00080 0.00014 -0.00347 -0.00627 59 4XZ -0.00050 0.00178 0.00362 -0.00388 -0.00225 60 4YZ 0.00056 0.00221 -0.00252 0.00181 0.00484 61 5 H 1S -0.04571 -0.00744 -0.04350 0.12476 -0.06167 62 2S -0.03417 -0.00476 -0.03462 0.11822 -0.05496 63 6 H 1S -0.04571 0.00744 -0.04350 0.12471 0.06177 64 2S -0.03417 0.00476 -0.03462 0.11818 0.05506 65 7 C 1S -0.00335 0.04255 0.01434 -0.00872 0.02423 66 2S 0.00769 -0.08888 -0.03369 0.01771 -0.05149 67 2PX -0.07837 -0.12494 0.13142 0.12616 -0.09228 68 2PY 0.01214 -0.03980 0.02003 -0.02176 -0.00077 69 2PZ -0.05492 0.19700 -0.08922 0.04366 -0.15664 70 3S 0.01259 -0.12354 -0.03972 0.03579 -0.09522 71 3PX -0.01595 -0.05502 0.06767 0.05472 -0.04803 72 3PY 0.00629 -0.00672 0.00389 -0.00445 0.03860 73 3PZ -0.02225 0.07207 -0.04186 0.03294 -0.06217 74 4XX -0.00021 0.01162 -0.00107 -0.00380 0.00091 75 4YY -0.00007 0.00458 -0.00096 0.00173 0.00617 76 4ZZ 0.00210 -0.00938 0.00370 -0.00031 -0.00176 77 4XY -0.00095 -0.00949 0.00402 -0.00350 -0.00406 78 4XZ -0.00687 -0.00719 0.00010 0.00344 -0.00052 79 4YZ 0.00029 0.01559 -0.00178 -0.00064 -0.00700 80 8 H 1S 0.03384 -0.16412 0.04267 -0.01753 0.06116 81 2S 0.02158 -0.11999 0.03536 -0.00734 0.05574 82 9 C 1S -0.00335 -0.04255 0.01434 -0.00870 -0.02423 83 2S 0.00769 0.08888 -0.03369 0.01766 0.05151 84 2PX -0.07837 0.12494 0.13141 0.12608 0.09239 85 2PY -0.01214 -0.03980 -0.02003 0.02177 -0.00075 86 2PZ -0.05491 -0.19700 -0.08921 0.04353 0.15668 87 3S 0.01259 0.12354 -0.03972 0.03571 0.09525 88 3PX -0.01596 0.05502 0.06767 0.05468 0.04808 89 3PY -0.00629 -0.00672 -0.00389 0.00442 0.03860 90 3PZ -0.02224 -0.07207 -0.04186 0.03289 0.06220 91 4XX -0.00021 -0.01162 -0.00107 -0.00380 -0.00091 92 4YY -0.00007 -0.00458 -0.00096 0.00173 -0.00617 93 4ZZ 0.00210 0.00938 0.00370 -0.00031 0.00176 94 4XY 0.00095 -0.00949 -0.00402 0.00350 -0.00405 95 4XZ -0.00687 0.00719 0.00010 0.00344 0.00052 96 4YZ -0.00029 0.01559 0.00178 0.00064 -0.00700 97 10 H 1S 0.03383 0.16412 0.04266 -0.01748 -0.06118 98 2S 0.02158 0.12000 0.03536 -0.00730 -0.05575 99 11 H 1S 0.00217 -0.06597 0.00943 -0.06084 -0.13104 100 2S -0.00143 -0.04752 0.00412 -0.04799 -0.12233 101 12 H 1S 0.00217 0.06597 0.00943 -0.06095 0.13099 102 2S -0.00143 0.04752 0.00412 -0.04809 0.12229 103 13 C 1S 0.00677 -0.02386 -0.00004 -0.00816 -0.00893 104 2S -0.01464 0.04805 0.00003 0.01999 0.01312 105 2PX 0.19593 -0.00106 -0.06387 0.12163 -0.12534 106 2PY -0.01739 -0.01901 -0.00641 0.15779 0.01036 107 2PZ 0.03157 0.08492 0.14626 -0.01827 -0.02689 108 3S -0.02385 0.07547 -0.00415 0.01803 0.06431 109 3PX 0.08888 0.00362 -0.02890 0.04793 -0.06365 110 3PY 0.00076 -0.01084 -0.00068 0.07055 0.03555 111 3PZ 0.00406 0.03437 0.06392 -0.01473 -0.02334 112 4XX 0.00151 0.00441 0.00599 -0.00536 0.00071 113 4YY -0.00120 -0.00372 0.00023 0.00386 -0.00430 114 4ZZ 0.00033 -0.00232 -0.00304 -0.00046 0.00227 115 4XY -0.00238 0.00022 0.00062 -0.00132 0.00881 116 4XZ 0.00525 0.00059 -0.00239 0.00777 -0.00171 117 4YZ 0.00023 -0.00687 -0.00038 -0.00183 -0.00160 118 14 H 1S -0.08051 0.04787 0.07144 -0.09659 0.06801 119 2S -0.03903 0.03031 0.06000 -0.07818 0.06021 120 15 H 1S 0.09544 0.05297 0.01690 0.02860 -0.06370 121 2S 0.07451 0.03270 0.01291 0.03047 -0.04805 122 16 C 1S 0.00677 0.02386 -0.00004 -0.00817 0.00892 123 2S -0.01464 -0.04805 0.00003 0.02000 -0.01310 124 2PX 0.19593 0.00107 -0.06387 0.12153 0.12544 125 2PY 0.01739 -0.01901 0.00641 -0.15780 0.01023 126 2PZ 0.03158 -0.08491 0.14626 -0.01829 0.02688 127 3S -0.02384 -0.07547 -0.00415 0.01808 -0.06429 128 3PX 0.08889 -0.00362 -0.02890 0.04788 0.06369 129 3PY -0.00076 -0.01084 0.00068 -0.07058 0.03549 130 3PZ 0.00406 -0.03436 0.06392 -0.01475 0.02332 131 4XX 0.00151 -0.00441 0.00599 -0.00536 -0.00071 132 4YY -0.00120 0.00372 0.00023 0.00386 0.00430 133 4ZZ 0.00033 0.00232 -0.00304 -0.00046 -0.00227 134 4XY 0.00238 0.00022 -0.00062 0.00131 0.00881 135 4XZ 0.00525 -0.00059 -0.00239 0.00776 0.00171 136 4YZ -0.00023 -0.00687 0.00038 0.00183 -0.00160 137 17 H 1S -0.08050 -0.04787 0.07144 -0.09653 -0.06809 138 2S -0.03903 -0.03031 0.06000 -0.07813 -0.06028 139 18 H 1S 0.09545 -0.05297 0.01690 0.02855 0.06373 140 2S 0.07451 -0.03270 0.01291 0.03043 0.04808 141 19 O 1S 0.00553 0.01441 -0.02064 -0.02306 0.01425 142 2S -0.01322 -0.03290 0.04505 0.05091 -0.03320 143 2PX 0.11737 -0.20762 -0.13553 -0.06662 0.08288 144 2PY -0.01223 0.05806 0.03950 -0.08515 0.05049 145 2PZ 0.05174 0.05533 0.12868 0.08977 0.15651 146 3S -0.01625 -0.06491 0.09527 0.09729 -0.05099 147 3PX 0.06850 -0.10967 -0.06698 -0.04242 0.06301 148 3PY -0.00120 0.02796 0.01688 -0.05563 0.02922 149 3PZ 0.03128 0.01942 0.07097 0.05479 0.09967 150 4XX -0.00169 -0.00292 -0.00948 0.00065 0.00429 151 4YY -0.00119 0.00269 0.00217 -0.00604 0.00039 152 4ZZ 0.00395 0.00445 -0.00012 -0.00023 -0.00257 153 4XY 0.00691 -0.00696 -0.00364 -0.00358 0.00466 154 4XZ -0.00181 -0.00387 0.00299 0.00134 0.00493 155 4YZ 0.00563 0.00213 0.00622 0.00428 0.00591 156 20 O 1S 0.00553 -0.01441 -0.02064 -0.02305 -0.01426 157 2S -0.01322 0.03290 0.04505 0.05089 0.03324 158 2PX 0.11736 0.20762 -0.13553 -0.06656 -0.08294 159 2PY 0.01223 0.05806 -0.03950 0.08511 0.05056 160 2PZ 0.05174 -0.05532 0.12868 0.08990 -0.15644 161 3S -0.01625 0.06491 0.09527 0.09725 0.05107 162 3PX 0.06849 0.10968 -0.06698 -0.04237 -0.06304 163 3PY 0.00120 0.02795 -0.01688 0.05561 0.02927 164 3PZ 0.03128 -0.01941 0.07097 0.05487 -0.09963 165 4XX -0.00169 0.00292 -0.00948 0.00065 -0.00429 166 4YY -0.00119 -0.00269 0.00217 -0.00604 -0.00039 167 4ZZ 0.00395 -0.00445 -0.00012 -0.00024 0.00257 168 4XY -0.00691 -0.00696 0.00364 0.00358 0.00466 169 4XZ -0.00181 0.00387 0.00299 0.00134 -0.00493 170 4YZ -0.00563 0.00213 -0.00622 -0.00429 0.00591 171 21 C 1S -0.01505 0.00000 0.02143 0.01406 0.00001 172 2S 0.02995 0.00000 -0.04553 -0.02973 -0.00001 173 2PX 0.13751 0.00000 0.26578 0.01355 0.00000 174 2PY 0.00000 -0.17900 0.00000 0.00002 -0.05073 175 2PZ 0.27176 0.00000 -0.06317 0.00035 0.00000 176 3S 0.04685 0.00000 -0.05369 -0.03387 -0.00001 177 3PX 0.05197 0.00000 0.10818 -0.00445 0.00000 178 3PY 0.00000 -0.07837 0.00000 0.00001 -0.01912 179 3PZ 0.11514 0.00000 -0.02699 0.01066 0.00000 180 4XX -0.00569 0.00000 -0.01913 -0.00526 0.00000 181 4YY -0.00814 0.00000 0.02547 0.01285 0.00001 182 4ZZ 0.01196 0.00000 -0.00692 -0.00641 0.00000 183 4XY 0.00000 -0.00307 0.00000 0.00000 -0.00994 184 4XZ 0.00009 0.00000 -0.00608 0.00309 0.00000 185 4YZ 0.00000 0.01061 0.00000 0.00000 -0.00537 186 22 H 1S 0.16722 0.00000 -0.04192 -0.02670 -0.00001 187 2S 0.10426 0.00000 -0.02041 -0.03095 -0.00001 188 23 H 1S -0.09293 0.00000 -0.17246 -0.02630 -0.00001 189 2S -0.07370 0.00000 -0.12709 -0.01863 -0.00001 31 32 33 34 35 O O O O O Eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 1 1 C 1S -0.00292 0.00773 -0.00915 -0.00047 -0.00817 2 2S 0.00630 -0.01824 0.02115 0.00338 0.01270 3 2PX -0.00756 0.15588 -0.15892 0.00976 -0.03973 4 2PY -0.12168 0.01340 0.19381 -0.10804 0.00343 5 2PZ -0.06072 -0.10270 0.03400 -0.04767 0.01619 6 3S 0.00438 -0.05425 0.03731 -0.01809 0.06568 7 3PX -0.00312 0.04374 -0.07160 0.01191 -0.03967 8 3PY -0.03981 0.03823 0.07476 -0.04367 -0.00818 9 3PZ -0.02934 -0.03639 0.01179 -0.02533 0.01334 10 4XX -0.00102 -0.00147 0.00509 -0.00327 0.00145 11 4YY 0.00247 0.00775 -0.00249 0.00301 -0.00262 12 4ZZ -0.00364 -0.00285 -0.00209 -0.00098 -0.00097 13 4XY -0.00029 0.01040 0.00102 -0.00189 -0.00223 14 4XZ 0.00481 0.00268 -0.00215 0.00290 -0.00125 15 4YZ 0.00201 -0.00703 0.00048 0.00045 0.00108 16 2 C 1S 0.00443 0.02481 0.00007 -0.00270 -0.00972 17 2S -0.00907 -0.06004 0.00114 0.00469 0.02192 18 2PX -0.10835 -0.11489 0.14390 -0.09075 0.01208 19 2PY 0.03433 0.24366 -0.02939 0.06976 -0.07350 20 2PZ -0.08901 -0.02972 -0.16414 -0.07908 0.00449 21 3S -0.01820 -0.07661 0.00289 0.01749 0.03241 22 3PX -0.04367 -0.06582 0.06478 -0.03746 -0.02827 23 3PY 0.01317 0.07817 -0.01068 0.03524 -0.03577 24 3PZ -0.02132 -0.01574 -0.07041 -0.06566 0.00029 25 4XX 0.00178 -0.00355 0.00704 -0.00057 -0.00088 26 4YY 0.00132 0.01183 -0.00187 0.00558 -0.00370 27 4ZZ -0.00134 -0.00437 -0.00534 -0.00355 0.00223 28 4XY 0.00236 0.00441 -0.00164 -0.00278 -0.00116 29 4XZ 0.00596 -0.00082 -0.00858 0.00483 -0.00399 30 4YZ 0.00847 -0.00038 0.00321 -0.00600 0.00028 31 3 C 1S 0.00443 -0.02481 0.00007 -0.00270 0.00972 32 2S -0.00907 0.06004 0.00114 0.00469 -0.02192 33 2PX -0.10834 0.11490 0.14390 -0.09074 -0.01208 34 2PY -0.03433 0.24366 0.02938 -0.06976 -0.07350 35 2PZ -0.08901 0.02972 -0.16414 -0.07908 -0.00449 36 3S -0.01820 0.07662 0.00289 0.01748 -0.03241 37 3PX -0.04367 0.06582 0.06478 -0.03746 0.02827 38 3PY -0.01317 0.07817 0.01068 -0.03524 -0.03577 39 3PZ -0.02132 0.01574 -0.07041 -0.06566 -0.00029 40 4XX 0.00178 0.00355 0.00704 -0.00057 0.00088 41 4YY 0.00132 -0.01183 -0.00187 0.00558 0.00370 42 4ZZ -0.00134 0.00437 -0.00534 -0.00355 -0.00223 43 4XY -0.00236 0.00441 0.00164 0.00278 -0.00116 44 4XZ 0.00596 0.00082 -0.00858 0.00483 0.00399 45 4YZ -0.00847 -0.00038 -0.00321 0.00600 0.00028 46 4 C 1S -0.00292 -0.00773 -0.00915 -0.00047 0.00817 47 2S 0.00630 0.01824 0.02115 0.00338 -0.01270 48 2PX -0.00757 -0.15588 -0.15892 0.00976 0.03973 49 2PY 0.12168 0.01341 -0.19381 0.10804 0.00342 50 2PZ -0.06072 0.10270 0.03400 -0.04767 -0.01619 51 3S 0.00438 0.05425 0.03730 -0.01809 -0.06568 52 3PX -0.00312 -0.04374 -0.07160 0.01191 0.03967 53 3PY 0.03981 0.03823 -0.07476 0.04367 -0.00818 54 3PZ -0.02934 0.03639 0.01179 -0.02534 -0.01334 55 4XX -0.00102 0.00147 0.00509 -0.00327 -0.00145 56 4YY 0.00247 -0.00775 -0.00249 0.00301 0.00262 57 4ZZ -0.00364 0.00285 -0.00209 -0.00098 0.00097 58 4XY 0.00029 0.01040 -0.00102 0.00189 -0.00223 59 4XZ 0.00481 -0.00268 -0.00215 0.00290 0.00125 60 4YZ -0.00201 -0.00703 -0.00048 -0.00045 0.00108 61 5 H 1S -0.03177 0.10275 0.00079 -0.02672 -0.01593 62 2S -0.03204 0.09813 0.00301 -0.02958 -0.01337 63 6 H 1S -0.03177 -0.10275 0.00079 -0.02672 0.01593 64 2S -0.03204 -0.09813 0.00301 -0.02958 0.01337 65 7 C 1S -0.01765 0.00737 0.00528 0.00792 0.02964 66 2S 0.03803 -0.00978 -0.00934 -0.01706 -0.06294 67 2PX 0.07247 0.01011 -0.09504 -0.01582 0.07551 68 2PY -0.02210 0.02565 -0.02007 0.23441 0.00787 69 2PZ 0.17629 -0.01164 0.08694 0.02042 -0.04101 70 3S 0.06374 -0.07005 -0.01698 -0.04369 -0.12029 71 3PX 0.04752 -0.00270 -0.03489 -0.01044 -0.02211 72 3PY -0.00127 0.03888 -0.00949 0.09436 0.04013 73 3PZ 0.07408 -0.00489 0.03596 0.01511 -0.01514 74 4XX 0.00184 -0.00809 0.01364 0.00707 -0.00278 75 4YY 0.00275 0.00639 -0.00153 -0.00969 0.00732 76 4ZZ -0.01016 0.00178 -0.01161 0.00434 -0.00213 77 4XY 0.00003 0.00380 -0.00200 0.00662 -0.00516 78 4XZ -0.00032 -0.00137 -0.00570 -0.00342 0.00837 79 4YZ 0.00200 0.00178 0.00013 -0.00203 0.00085 80 8 H 1S -0.09128 0.00853 -0.07017 0.03948 -0.00764 81 2S -0.08743 0.01177 -0.06419 0.04270 0.00696 82 9 C 1S -0.01764 -0.00737 0.00528 0.00792 -0.02964 83 2S 0.03803 0.00978 -0.00934 -0.01706 0.06294 84 2PX 0.07246 -0.01012 -0.09504 -0.01583 -0.07551 85 2PY 0.02210 0.02565 0.02007 -0.23441 0.00787 86 2PZ 0.17629 0.01164 0.08694 0.02042 0.04101 87 3S 0.06374 0.07005 -0.01698 -0.04369 0.12029 88 3PX 0.04751 0.00269 -0.03489 -0.01044 0.02211 89 3PY 0.00127 0.03888 0.00949 -0.09436 0.04013 90 3PZ 0.07409 0.00489 0.03596 0.01511 0.01514 91 4XX 0.00184 0.00809 0.01364 0.00707 0.00278 92 4YY 0.00275 -0.00639 -0.00153 -0.00969 -0.00732 93 4ZZ -0.01016 -0.00178 -0.01161 0.00434 0.00213 94 4XY -0.00003 0.00380 0.00200 -0.00662 -0.00516 95 4XZ -0.00032 0.00137 -0.00570 -0.00342 -0.00837 96 4YZ -0.00200 0.00178 -0.00013 0.00203 0.00085 97 10 H 1S -0.09128 -0.00853 -0.07017 0.03949 0.00764 98 2S -0.08743 -0.01177 -0.06419 0.04270 -0.00696 99 11 H 1S 0.01700 -0.13429 -0.01668 0.05231 0.04036 100 2S 0.01631 -0.13890 -0.01502 0.03861 0.03348 101 12 H 1S 0.01701 0.13429 -0.01668 0.05231 -0.04036 102 2S 0.01631 0.13890 -0.01502 0.03861 -0.03348 103 13 C 1S 0.01172 -0.00885 0.00449 -0.01270 0.00462 104 2S -0.02410 0.01636 -0.00878 0.02563 -0.01167 105 2PX 0.13367 0.13753 -0.08446 0.03914 0.12479 106 2PY -0.11761 0.01533 0.09144 0.25819 -0.00141 107 2PZ 0.16594 -0.09907 0.13556 0.00292 0.04273 108 3S -0.04537 0.05482 -0.01742 0.06211 -0.00894 109 3PX 0.05913 0.06556 -0.04435 0.02002 0.04651 110 3PY -0.05089 0.03088 0.04566 0.11829 -0.00207 111 3PZ 0.08352 -0.03897 0.07051 -0.00277 0.01639 112 4XX 0.00766 -0.00370 0.00392 -0.00767 0.00049 113 4YY -0.00342 -0.00508 0.00163 0.00900 0.00152 114 4ZZ 0.00079 0.00684 -0.00351 -0.00525 -0.00143 115 4XY -0.00063 -0.00905 0.00003 0.00010 -0.00836 116 4XZ 0.01163 0.00199 -0.00638 0.00446 0.00724 117 4YZ 0.00003 0.00214 -0.00125 0.00195 -0.00147 118 14 H 1S -0.01486 -0.09833 0.05974 -0.07608 -0.06768 119 2S -0.01324 -0.08929 0.04902 -0.08232 -0.07209 120 15 H 1S 0.13927 0.04100 -0.02362 -0.02829 0.08295 121 2S 0.12385 0.02964 -0.02041 -0.03237 0.08746 122 16 C 1S 0.01172 0.00885 0.00449 -0.01270 -0.00462 123 2S -0.02410 -0.01636 -0.00878 0.02563 0.01167 124 2PX 0.13367 -0.13753 -0.08446 0.03914 -0.12479 125 2PY 0.11761 0.01533 -0.09144 -0.25819 -0.00141 126 2PZ 0.16594 0.09906 0.13556 0.00292 -0.04273 127 3S -0.04537 -0.05482 -0.01742 0.06211 0.00894 128 3PX 0.05913 -0.06556 -0.04435 0.02002 -0.04651 129 3PY 0.05089 0.03088 -0.04565 -0.11829 -0.00207 130 3PZ 0.08352 0.03897 0.07051 -0.00277 -0.01639 131 4XX 0.00766 0.00370 0.00392 -0.00767 -0.00049 132 4YY -0.00342 0.00508 0.00163 0.00900 -0.00152 133 4ZZ 0.00079 -0.00684 -0.00351 -0.00525 0.00143 134 4XY 0.00063 -0.00905 -0.00003 -0.00010 -0.00836 135 4XZ 0.01163 -0.00199 -0.00638 0.00446 -0.00724 136 4YZ -0.00003 0.00214 0.00125 -0.00195 -0.00147 137 17 H 1S -0.01486 0.09833 0.05974 -0.07608 0.06768 138 2S -0.01324 0.08929 0.04902 -0.08232 0.07209 139 18 H 1S 0.13926 -0.04100 -0.02362 -0.02829 -0.08295 140 2S 0.12385 -0.02964 -0.02040 -0.03237 -0.08746 141 19 O 1S 0.00136 -0.00417 0.00726 0.02962 0.03475 142 2S -0.00582 0.01120 -0.01656 -0.05708 -0.06982 143 2PX 0.04255 0.00964 0.12415 0.08517 0.13662 144 2PY -0.01438 0.02981 0.01049 0.16101 0.35817 145 2PZ 0.02591 -0.06358 -0.11087 -0.02868 0.07859 146 3S 0.00482 0.01745 -0.02812 -0.14763 -0.13340 147 3PX 0.02679 -0.00063 0.07229 0.05613 0.09822 148 3PY -0.00320 0.02025 0.01665 0.10751 0.24283 149 3PZ 0.01487 -0.04178 -0.07023 -0.02273 0.05419 150 4XX 0.00569 -0.00063 0.00309 0.00360 0.00276 151 4YY -0.00149 0.00158 0.00034 0.01249 0.01631 152 4ZZ -0.00610 -0.00073 -0.00230 0.00014 -0.00154 153 4XY 0.00101 0.00139 0.00543 0.00059 0.01120 154 4XZ 0.00198 -0.00128 -0.00141 0.00029 0.00014 155 4YZ -0.00021 -0.00203 -0.00510 0.00158 0.00350 156 20 O 1S 0.00136 0.00417 0.00726 0.02962 -0.03475 157 2S -0.00582 -0.01120 -0.01656 -0.05708 0.06982 158 2PX 0.04254 -0.00964 0.12415 0.08517 -0.13662 159 2PY 0.01438 0.02981 -0.01049 -0.16101 0.35817 160 2PZ 0.02591 0.06358 -0.11087 -0.02869 -0.07858 161 3S 0.00482 -0.01745 -0.02812 -0.14763 0.13340 162 3PX 0.02679 0.00063 0.07229 0.05613 -0.09822 163 3PY 0.00320 0.02025 -0.01666 -0.10752 0.24283 164 3PZ 0.01487 0.04178 -0.07023 -0.02273 -0.05419 165 4XX 0.00569 0.00063 0.00309 0.00360 -0.00276 166 4YY -0.00149 -0.00158 0.00034 0.01249 -0.01631 167 4ZZ -0.00610 0.00073 -0.00230 0.00014 0.00154 168 4XY -0.00101 0.00139 -0.00543 -0.00059 0.01120 169 4XZ 0.00198 0.00128 -0.00141 0.00029 -0.00014 170 4YZ 0.00021 -0.00203 0.00510 -0.00158 0.00350 171 21 C 1S -0.00129 0.00000 -0.00192 -0.03050 0.00000 172 2S 0.00268 0.00000 0.00276 0.07524 0.00000 173 2PX -0.12020 0.00000 -0.12935 0.06173 0.00000 174 2PY 0.00000 0.01992 0.00000 0.00000 -0.17257 175 2PZ -0.07536 0.00000 0.03105 -0.07673 0.00000 176 3S 0.00124 0.00000 -0.01035 0.08408 0.00000 177 3PX -0.05273 0.00000 -0.04846 0.03502 0.00000 178 3PY 0.00000 0.02158 0.00000 0.00000 -0.00558 179 3PZ -0.01815 0.00000 0.00517 -0.02969 0.00000 180 4XX 0.01081 0.00000 0.01343 0.00549 0.00000 181 4YY -0.00271 0.00000 -0.01781 -0.00924 0.00000 182 4ZZ -0.00825 0.00000 0.00586 0.00034 0.00000 183 4XY 0.00000 0.00104 0.00000 0.00000 -0.02206 184 4XZ 0.00191 0.00000 0.00063 -0.00546 0.00000 185 4YZ 0.00000 0.00307 0.00000 0.00000 0.00834 186 22 H 1S -0.06098 0.00000 0.02528 -0.01291 0.00000 187 2S -0.06750 0.00000 0.03724 -0.02998 0.00000 188 23 H 1S 0.08909 0.00000 0.08651 0.01276 0.00000 189 2S 0.07465 0.00000 0.07716 0.00137 0.00000 36 37 38 39 40 O O O O O Eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 1 1 C 1S -0.00003 -0.01300 0.00204 -0.00605 -0.00587 2 2S 0.00066 0.03840 -0.00573 0.01451 0.01267 3 2PX -0.04844 -0.18846 -0.02022 -0.03986 0.10112 4 2PY 0.00075 0.02102 0.12053 0.01141 0.00685 5 2PZ -0.01057 0.06453 0.00419 0.06789 0.27537 6 3S -0.00789 -0.02528 -0.00081 0.03939 0.04534 7 3PX -0.02014 -0.04770 -0.01493 -0.02987 0.06848 8 3PY 0.01562 0.05740 0.04037 0.02281 0.01154 9 3PZ -0.00901 0.00225 0.00520 0.04669 0.19613 10 4XX 0.00168 -0.00004 0.00650 -0.00408 -0.00080 11 4YY -0.00012 -0.00118 -0.00590 0.00026 0.00102 12 4ZZ -0.00263 -0.00257 0.00208 0.00277 -0.00054 13 4XY -0.00443 -0.01605 0.00411 -0.00385 -0.00613 14 4XZ 0.00324 0.00256 -0.00394 -0.00187 0.00034 15 4YZ -0.00052 0.00585 -0.00214 0.00554 -0.01080 16 2 C 1S 0.01132 -0.00299 -0.00455 0.01537 0.01321 17 2S -0.02749 -0.00193 0.01719 -0.02671 -0.02087 18 2PX -0.01601 0.15853 -0.03349 0.17155 0.04565 19 2PY 0.01969 0.01680 -0.18671 0.02201 0.02332 20 2PZ -0.18675 -0.18828 0.00924 0.10168 -0.03256 21 3S -0.03634 0.06625 0.00744 -0.12673 -0.09896 22 3PX -0.01527 0.06476 -0.01351 0.07829 0.01879 23 3PY -0.00276 -0.02440 -0.06757 0.04451 0.04976 24 3PZ -0.07653 -0.09532 -0.00917 0.06667 -0.00269 25 4XX 0.00440 0.00326 0.00761 0.00028 0.01086 26 4YY -0.00012 0.00170 -0.01938 0.00027 0.00042 27 4ZZ -0.00374 -0.00560 0.00956 0.00107 -0.00827 28 4XY -0.00026 -0.00436 -0.00282 -0.00534 -0.00322 29 4XZ 0.00530 -0.00962 0.00143 -0.00475 0.00436 30 4YZ 0.00509 0.00567 0.00085 -0.00242 -0.00178 31 3 C 1S -0.01132 0.00299 -0.00455 -0.01537 0.01321 32 2S 0.02749 0.00193 0.01719 0.02671 -0.02087 33 2PX 0.01601 -0.15852 -0.03349 -0.17154 0.04569 34 2PY 0.01969 0.01680 0.18671 0.02201 -0.02333 35 2PZ 0.18674 0.18828 0.00924 -0.10169 -0.03254 36 3S 0.03634 -0.06625 0.00743 0.12671 -0.09898 37 3PX 0.01527 -0.06476 -0.01351 -0.07829 0.01881 38 3PY -0.00276 -0.02440 0.06756 0.04450 -0.04977 39 3PZ 0.07652 0.09532 -0.00916 -0.06668 -0.00268 40 4XX -0.00440 -0.00326 0.00761 -0.00028 0.01086 41 4YY 0.00012 -0.00170 -0.01938 -0.00027 0.00042 42 4ZZ 0.00374 0.00560 0.00956 -0.00107 -0.00827 43 4XY -0.00026 -0.00436 0.00282 -0.00534 0.00322 44 4XZ -0.00530 0.00962 0.00143 0.00475 0.00436 45 4YZ 0.00509 0.00567 -0.00085 -0.00242 0.00178 46 4 C 1S 0.00003 0.01300 0.00204 0.00604 -0.00587 47 2S -0.00066 -0.03840 -0.00573 -0.01451 0.01267 48 2PX 0.04844 0.18847 -0.02022 0.03988 0.10110 49 2PY 0.00075 0.02102 -0.12053 0.01140 -0.00685 50 2PZ 0.01057 -0.06452 0.00419 -0.06783 0.27539 51 3S 0.00789 0.02528 -0.00081 -0.03938 0.04535 52 3PX 0.02014 0.04770 -0.01493 0.02988 0.06847 53 3PY 0.01562 0.05740 -0.04037 0.02281 -0.01154 54 3PZ 0.00901 -0.00225 0.00520 -0.04664 0.19614 55 4XX -0.00168 0.00004 0.00650 0.00408 -0.00080 56 4YY 0.00012 0.00118 -0.00590 -0.00026 0.00102 57 4ZZ 0.00263 0.00257 0.00208 -0.00277 -0.00054 58 4XY -0.00443 -0.01605 -0.00411 -0.00385 0.00613 59 4XZ -0.00324 -0.00256 -0.00394 0.00187 0.00034 60 4YZ -0.00052 0.00585 0.00214 0.00554 0.01080 61 5 H 1S -0.02649 -0.11120 0.04353 -0.03752 -0.01260 62 2S -0.03085 -0.14670 0.05384 -0.04682 -0.01652 63 6 H 1S 0.02649 0.11120 0.04353 0.03752 -0.01261 64 2S 0.03085 0.14670 0.05384 0.04682 -0.01653 65 7 C 1S 0.00362 0.01132 0.00717 0.00610 -0.01770 66 2S 0.00018 -0.02109 -0.01668 -0.02000 0.03881 67 2PX 0.09602 -0.06632 0.02064 -0.08607 0.02106 68 2PY 0.02841 -0.03168 0.26834 0.00734 0.01647 69 2PZ 0.09324 0.01529 0.00284 -0.15165 -0.01681 70 3S -0.05549 -0.07290 -0.04028 -0.00518 0.08402 71 3PX 0.06256 -0.01676 0.01893 -0.00178 0.02995 72 3PY 0.05766 -0.02502 0.11280 0.00072 0.01902 73 3PZ 0.02592 -0.02635 0.01238 -0.04685 0.01754 74 4XX -0.00267 0.01193 0.00844 -0.01529 -0.01323 75 4YY 0.00436 -0.00190 -0.01606 0.00200 0.00277 76 4ZZ -0.00409 -0.00797 0.00952 0.01449 0.00965 77 4XY 0.00150 -0.00146 -0.00060 -0.00618 0.00201 78 4XZ -0.00244 -0.00661 -0.00085 -0.01073 -0.00599 79 4YZ 0.00805 0.00013 -0.00421 -0.00701 0.00023 80 8 H 1S -0.05878 -0.03917 0.06863 0.11878 0.04768 81 2S -0.06625 -0.04617 0.07998 0.14071 0.04015 82 9 C 1S -0.00362 -0.01132 0.00717 -0.00610 -0.01769 83 2S -0.00018 0.02109 -0.01668 0.02001 0.03881 84 2PX -0.09602 0.06632 0.02064 0.08608 0.02104 85 2PY 0.02841 -0.03168 -0.26834 0.00733 -0.01647 86 2PZ -0.09324 -0.01529 0.00284 0.15165 -0.01684 87 3S 0.05549 0.07290 -0.04028 0.00520 0.08402 88 3PX -0.06256 0.01676 0.01893 0.00178 0.02995 89 3PY 0.05766 -0.02502 -0.11280 0.00071 -0.01902 90 3PZ -0.02592 0.02635 0.01238 0.04685 0.01753 91 4XX 0.00267 -0.01193 0.00844 0.01528 -0.01324 92 4YY -0.00436 0.00190 -0.01606 -0.00200 0.00277 93 4ZZ 0.00409 0.00797 0.00952 -0.01449 0.00965 94 4XY 0.00150 -0.00146 0.00060 -0.00618 -0.00200 95 4XZ 0.00244 0.00661 -0.00085 0.01073 -0.00599 96 4YZ 0.00805 0.00013 0.00421 -0.00701 -0.00023 97 10 H 1S 0.05878 0.03917 0.06863 -0.11877 0.04771 98 2S 0.06625 0.04617 0.07998 -0.14070 0.04018 99 11 H 1S -0.00344 -0.02014 -0.14874 -0.00168 0.00464 100 2S -0.01869 -0.02410 -0.17475 -0.00993 0.00071 101 12 H 1S 0.00344 0.02015 -0.14874 0.00168 0.00464 102 2S 0.01870 0.02411 -0.17474 0.00992 0.00071 103 13 C 1S -0.00714 -0.00560 0.00363 -0.00159 0.01133 104 2S 0.01727 0.01566 -0.01280 0.00521 -0.02928 105 2PX -0.15932 0.15957 0.00460 0.03189 -0.04089 106 2PY -0.00860 -0.00784 -0.21005 0.00278 0.03875 107 2PZ -0.18469 -0.16265 -0.03175 0.06391 0.06878 108 3S 0.04401 0.02795 0.00656 -0.00025 -0.04831 109 3PX -0.07517 0.07395 0.00079 0.00284 -0.01296 110 3PY -0.00839 -0.00246 -0.10857 -0.01629 0.04057 111 3PZ -0.08102 -0.09698 -0.02638 0.07790 0.01191 112 4XX -0.00559 -0.00717 0.00474 0.00081 0.00337 113 4YY -0.00007 0.00000 -0.01057 -0.00105 -0.00134 114 4ZZ 0.00353 0.00538 0.00736 0.00050 -0.00223 115 4XY 0.01038 -0.01012 0.00095 -0.00188 0.00136 116 4XZ -0.01024 0.01051 0.00058 0.00671 -0.00507 117 4YZ 0.01093 0.00959 -0.00451 -0.00411 0.00068 118 14 H 1S 0.04677 -0.14682 0.03896 -0.01319 0.02830 119 2S 0.02119 -0.14887 0.03327 -0.07065 0.06244 120 15 H 1S -0.15492 0.04211 0.04329 0.05331 -0.02045 121 2S -0.16245 0.04807 0.04686 0.05345 -0.00005 122 16 C 1S 0.00714 0.00560 0.00363 0.00159 0.01133 123 2S -0.01727 -0.01566 -0.01280 -0.00522 -0.02928 124 2PX 0.15932 -0.15957 0.00461 -0.03190 -0.04088 125 2PY -0.00860 -0.00784 0.21005 0.00277 -0.03875 126 2PZ 0.18469 0.16265 -0.03175 -0.06389 0.06880 127 3S -0.04401 -0.02795 0.00656 0.00024 -0.04831 128 3PX 0.07517 -0.07395 0.00079 -0.00285 -0.01295 129 3PY -0.00839 -0.00246 0.10857 -0.01630 -0.04056 130 3PZ 0.08102 0.09698 -0.02637 -0.07790 0.01193 131 4XX 0.00559 0.00717 0.00474 -0.00081 0.00337 132 4YY 0.00007 0.00000 -0.01057 0.00105 -0.00134 133 4ZZ -0.00353 -0.00538 0.00736 -0.00050 -0.00223 134 4XY 0.01038 -0.01012 -0.00095 -0.00188 -0.00136 135 4XZ 0.01024 -0.01051 0.00058 -0.00671 -0.00507 136 4YZ 0.01093 0.00959 0.00451 -0.00411 -0.00068 137 17 H 1S -0.04677 0.14682 0.03896 0.01320 0.02830 138 2S -0.02119 0.14887 0.03327 0.07067 0.06242 139 18 H 1S 0.15492 -0.04211 0.04329 -0.05331 -0.02044 140 2S 0.16245 -0.04807 0.04686 -0.05345 -0.00004 141 19 O 1S 0.01460 0.00024 0.01968 -0.00494 0.00539 142 2S -0.02446 -0.00024 -0.03615 0.01250 -0.01105 143 2PX -0.06723 -0.06200 0.08237 -0.17165 0.08925 144 2PY 0.18741 -0.11056 0.12506 0.08898 -0.01449 145 2PZ -0.15842 0.07137 -0.00804 -0.30826 0.24472 146 3S -0.08189 -0.02783 -0.10087 0.02422 -0.02388 147 3PX -0.05700 -0.04664 0.05970 -0.14067 0.06327 148 3PY 0.12180 -0.08133 0.08703 0.06952 -0.01033 149 3PZ -0.10734 0.04599 -0.00937 -0.22748 0.18376 150 4XX -0.00264 0.00224 0.00403 -0.00065 0.00684 151 4YY 0.01056 -0.00414 0.00779 0.00549 -0.00083 152 4ZZ 0.00294 0.00243 0.00105 -0.00541 -0.00226 153 4XY 0.00020 -0.00469 -0.00161 -0.00505 0.00151 154 4XZ -0.00352 0.00013 0.00052 -0.00187 0.00372 155 4YZ -0.00564 0.00248 0.00298 -0.01064 0.00814 156 20 O 1S -0.01460 -0.00024 0.01968 0.00494 0.00538 157 2S 0.02446 0.00024 -0.03615 -0.01250 -0.01105 158 2PX 0.06723 0.06200 0.08237 0.17167 0.08921 159 2PY 0.18741 -0.11056 -0.12507 0.08899 0.01447 160 2PZ 0.15842 -0.07137 -0.00805 0.30831 0.24465 161 3S 0.08189 0.02783 -0.10087 -0.02423 -0.02387 162 3PX 0.05700 0.04664 0.05970 0.14068 0.06324 163 3PY 0.12180 -0.08133 -0.08704 0.06952 0.01031 164 3PZ 0.10733 -0.04599 -0.00937 0.22752 0.18370 165 4XX 0.00264 -0.00224 0.00403 0.00065 0.00684 166 4YY -0.01056 0.00414 0.00779 -0.00549 -0.00082 167 4ZZ -0.00294 -0.00243 0.00105 0.00541 -0.00226 168 4XY 0.00020 -0.00469 0.00161 -0.00505 -0.00151 169 4XZ 0.00352 -0.00013 0.00052 0.00187 0.00371 170 4YZ -0.00564 0.00248 -0.00298 -0.01064 -0.00814 171 21 C 1S 0.00000 0.00000 -0.02365 0.00000 -0.00014 172 2S 0.00000 0.00000 0.06163 0.00000 0.00406 173 2PX 0.00000 0.00000 0.04392 -0.00001 -0.06726 174 2PY -0.06985 -0.00834 0.00000 0.01279 0.00000 175 2PZ 0.00000 0.00000 -0.08449 -0.00002 -0.13740 176 3S 0.00000 0.00000 0.07191 0.00000 -0.00482 177 3PX 0.00000 0.00000 0.02517 0.00000 -0.00828 178 3PY 0.00151 -0.02799 0.00000 0.03916 0.00000 179 3PZ 0.00000 0.00000 -0.03369 0.00000 -0.00804 180 4XX 0.00000 0.00000 0.00515 0.00000 0.01685 181 4YY 0.00000 0.00000 -0.00616 0.00000 0.00858 182 4ZZ 0.00000 0.00000 -0.00209 0.00000 -0.02624 183 4XY -0.00167 0.00419 0.00000 0.01251 0.00000 184 4XZ 0.00000 0.00000 -0.00277 0.00000 0.00475 185 4YZ 0.01518 -0.00409 0.00000 0.02154 0.00000 186 22 H 1S 0.00000 0.00000 -0.02538 -0.00002 -0.13675 187 2S 0.00000 0.00000 -0.04234 -0.00002 -0.18968 188 23 H 1S 0.00000 0.00000 0.01914 0.00001 0.09536 189 2S 0.00000 0.00000 0.00799 0.00001 0.12456 41 42 43 44 45 O V V V V Eigenvalues -- -0.23773 0.01200 0.08131 0.10153 0.10908 1 1 C 1S -0.00441 0.00112 -0.01246 0.02553 0.04712 2 2S 0.00597 -0.00584 0.04216 -0.05780 -0.06530 3 2PX -0.13710 -0.17606 0.06435 0.02109 -0.10043 4 2PY 0.00819 -0.00398 0.02998 -0.02910 -0.10721 5 2PZ -0.20975 -0.35684 -0.01253 -0.02464 0.07923 6 3S 0.06082 0.01557 0.12310 -0.23762 -0.78792 7 3PX -0.11355 -0.26301 0.13596 -0.00711 -0.23905 8 3PY 0.01588 -0.00599 0.01951 -0.11938 -0.28984 9 3PZ -0.15277 -0.48935 -0.04288 -0.01218 0.14004 10 4XX -0.00327 -0.00060 0.00353 0.00512 0.00974 11 4YY 0.00056 -0.00051 0.00242 -0.00514 -0.00097 12 4ZZ 0.00260 0.00103 -0.00117 0.00437 -0.00147 13 4XY 0.00483 -0.01003 -0.00789 0.00054 0.01340 14 4XZ -0.00164 -0.00052 0.00039 -0.00134 -0.00374 15 4YZ 0.01069 -0.02045 0.00394 0.00027 -0.00741 16 2 C 1S 0.01324 -0.00029 -0.03487 -0.00240 0.01709 17 2S -0.01891 0.00380 0.05887 0.00151 -0.02783 18 2PX 0.09117 -0.00237 0.01840 0.02678 -0.00612 19 2PY 0.02478 0.00014 0.08590 0.00017 -0.11038 20 2PZ 0.07909 0.01526 -0.00389 -0.01282 0.01619 21 3S -0.12420 -0.04181 0.45154 0.03250 -0.28065 22 3PX 0.03384 -0.04679 0.03317 0.02747 0.06032 23 3PY 0.06334 0.02107 0.22846 0.04477 -0.35735 24 3PZ 0.06407 -0.08294 -0.01579 0.03978 -0.01124 25 4XX -0.00645 -0.01976 -0.00090 -0.00867 -0.01022 26 4YY 0.00086 0.00057 -0.01174 0.00127 0.01466 27 4ZZ 0.00844 0.01896 0.00700 0.00612 -0.00215 28 4XY -0.00174 0.00117 -0.00195 -0.00600 -0.00486 29 4XZ -0.00877 -0.01410 0.00296 0.01164 0.00209 30 4YZ -0.00104 0.00090 0.00306 0.00131 0.00587 31 3 C 1S 0.01324 0.00029 -0.03487 -0.00240 0.01709 32 2S -0.01891 -0.00380 0.05887 0.00152 -0.02783 33 2PX 0.09116 0.00237 0.01840 0.02678 -0.00612 34 2PY -0.02478 0.00015 -0.08590 -0.00017 0.11038 35 2PZ 0.07909 -0.01526 -0.00389 -0.01282 0.01619 36 3S -0.12420 0.04181 0.45154 0.03249 -0.28065 37 3PX 0.03384 0.04679 0.03317 0.02747 0.06032 38 3PY -0.06333 0.02107 -0.22846 -0.04477 0.35734 39 3PZ 0.06407 0.08294 -0.01579 0.03978 -0.01125 40 4XX -0.00645 0.01976 -0.00090 -0.00867 -0.01022 41 4YY 0.00086 -0.00057 -0.01174 0.00127 0.01466 42 4ZZ 0.00844 -0.01896 0.00700 0.00612 -0.00215 43 4XY 0.00174 0.00117 0.00195 0.00600 0.00486 44 4XZ -0.00877 0.01410 0.00296 0.01164 0.00209 45 4YZ 0.00104 0.00090 -0.00306 -0.00131 -0.00587 46 4 C 1S -0.00441 -0.00112 -0.01246 0.02553 0.04713 47 2S 0.00597 0.00584 0.04216 -0.05780 -0.06530 48 2PX -0.13710 0.17606 0.06436 0.02109 -0.10043 49 2PY -0.00820 -0.00397 -0.02998 0.02910 0.10721 50 2PZ -0.20975 0.35684 -0.01253 -0.02464 0.07923 51 3S 0.06082 -0.01558 0.12310 -0.23762 -0.78792 52 3PX -0.11355 0.26300 0.13596 -0.00711 -0.23906 53 3PY -0.01588 -0.00598 -0.01951 0.11938 0.28985 54 3PZ -0.15277 0.48935 -0.04287 -0.01219 0.14003 55 4XX -0.00327 0.00060 0.00353 0.00512 0.00974 56 4YY 0.00056 0.00051 0.00242 -0.00514 -0.00097 57 4ZZ 0.00260 -0.00103 -0.00117 0.00437 -0.00147 58 4XY -0.00483 -0.01003 0.00789 -0.00054 -0.01340 59 4XZ -0.00164 0.00052 0.00039 -0.00134 -0.00374 60 4YZ -0.01069 -0.02045 -0.00394 -0.00027 0.00741 61 5 H 1S -0.01111 0.00019 -0.01238 0.01981 0.06877 62 2S -0.01441 0.01043 -0.30521 0.20693 0.97037 63 6 H 1S -0.01111 -0.00018 -0.01238 0.01981 0.06878 64 2S -0.01441 -0.01041 -0.30520 0.20693 0.97038 65 7 C 1S 0.01157 0.03304 -0.03215 -0.01446 0.00792 66 2S -0.02861 -0.06080 0.06470 0.01413 -0.01563 67 2PX -0.09463 -0.04065 0.01858 0.09800 0.03054 68 2PY -0.04384 -0.06530 0.03154 0.02496 -0.00154 69 2PZ -0.07110 -0.05309 -0.10093 -0.13336 -0.06468 70 3S -0.05026 -0.29569 0.37803 0.30049 -0.01982 71 3PX 0.01460 0.00440 0.07185 0.20850 0.05088 72 3PY -0.04358 -0.10247 0.06939 0.08480 0.04359 73 3PZ -0.01736 -0.01965 -0.27113 -0.31879 -0.10652 74 4XX -0.00827 0.00706 0.00026 0.00913 0.00797 75 4YY -0.00059 -0.00153 0.00183 -0.00234 -0.00179 76 4ZZ 0.01014 0.00117 -0.01010 -0.01170 -0.00593 77 4XY -0.00010 -0.00225 0.00452 -0.00440 -0.01138 78 4XZ -0.01272 -0.00609 -0.00147 -0.00894 -0.00198 79 4YZ 0.00341 -0.00173 0.00914 0.01100 0.00275 80 8 H 1S 0.03971 0.00784 -0.04065 -0.04671 -0.01027 81 2S 0.08248 0.14850 -0.61335 -0.59588 -0.13596 82 9 C 1S 0.01157 -0.03304 -0.03215 -0.01446 0.00792 83 2S -0.02861 0.06080 0.06470 0.01413 -0.01563 84 2PX -0.09463 0.04065 0.01858 0.09800 0.03054 85 2PY 0.04384 -0.06530 -0.03154 -0.02496 0.00154 86 2PZ -0.07110 0.05309 -0.10093 -0.13335 -0.06468 87 3S -0.05026 0.29568 0.37803 0.30049 -0.01982 88 3PX 0.01460 -0.00440 0.07185 0.20851 0.05088 89 3PY 0.04358 -0.10246 -0.06940 -0.08481 -0.04358 90 3PZ -0.01735 0.01965 -0.27112 -0.31879 -0.10652 91 4XX -0.00827 -0.00706 0.00026 0.00913 0.00797 92 4YY -0.00059 0.00153 0.00183 -0.00234 -0.00179 93 4ZZ 0.01014 -0.00117 -0.01010 -0.01170 -0.00593 94 4XY 0.00010 -0.00225 -0.00452 0.00440 0.01138 95 4XZ -0.01272 0.00609 -0.00147 -0.00894 -0.00198 96 4YZ -0.00341 -0.00173 -0.00914 -0.01100 -0.00275 97 10 H 1S 0.03971 -0.00784 -0.04065 -0.04671 -0.01027 98 2S 0.08247 -0.14850 -0.61335 -0.59589 -0.13596 99 11 H 1S 0.00616 -0.00245 -0.03960 0.00707 0.05093 100 2S 0.00252 0.00132 -0.57850 -0.02803 0.62073 101 12 H 1S 0.00616 0.00245 -0.03960 0.00707 0.05093 102 2S 0.00252 -0.00132 -0.57850 -0.02803 0.62074 103 13 C 1S -0.01636 0.02886 -0.05288 0.01032 -0.01651 104 2S 0.03226 -0.04489 0.08254 -0.00420 0.02559 105 2PX 0.01457 -0.02443 -0.00511 0.17050 -0.02301 106 2PY -0.00157 0.04450 -0.05238 0.02662 -0.02308 107 2PZ -0.07776 0.08584 0.07683 -0.06246 0.06825 108 3S 0.08322 -0.30931 0.68866 -0.24895 0.32095 109 3PX 0.00087 -0.01521 0.03221 0.41451 -0.04657 110 3PY -0.00915 0.07700 -0.17002 0.08785 -0.18034 111 3PZ -0.06249 0.09054 0.20219 -0.08738 0.18911 112 4XX -0.00357 0.00598 -0.00979 0.00290 -0.00835 113 4YY 0.00213 0.00024 0.00276 0.00172 0.00361 114 4ZZ -0.00100 0.00011 -0.00307 -0.00293 0.00481 115 4XY -0.00051 0.00127 0.00277 0.00872 0.00405 116 4XZ 0.00028 -0.00524 -0.00636 -0.01244 -0.00483 117 4YZ 0.00061 -0.00409 0.00816 -0.00007 -0.00473 118 14 H 1S -0.01951 0.03856 -0.00694 0.05797 0.00138 119 2S -0.02380 0.14108 -0.40793 0.72078 -0.26311 120 15 H 1S -0.01020 -0.00603 -0.04289 -0.04479 -0.02300 121 2S -0.03186 0.09629 -0.58014 -0.34938 -0.25409 122 16 C 1S -0.01636 -0.02886 -0.05288 0.01032 -0.01651 123 2S 0.03226 0.04489 0.08254 -0.00420 0.02559 124 2PX 0.01457 0.02443 -0.00511 0.17049 -0.02300 125 2PY 0.00157 0.04450 0.05238 -0.02662 0.02308 126 2PZ -0.07776 -0.08584 0.07682 -0.06246 0.06825 127 3S 0.08322 0.30931 0.68866 -0.24894 0.32094 128 3PX 0.00087 0.01521 0.03221 0.41451 -0.04656 129 3PY 0.00915 0.07700 0.17002 -0.08786 0.18034 130 3PZ -0.06249 -0.09054 0.20219 -0.08737 0.18911 131 4XX -0.00357 -0.00598 -0.00979 0.00290 -0.00835 132 4YY 0.00213 -0.00024 0.00276 0.00172 0.00361 133 4ZZ -0.00100 -0.00011 -0.00307 -0.00293 0.00481 134 4XY 0.00051 0.00127 -0.00277 -0.00872 -0.00405 135 4XZ 0.00028 0.00524 -0.00636 -0.01244 -0.00483 136 4YZ -0.00061 -0.00409 -0.00816 0.00007 0.00473 137 17 H 1S -0.01951 -0.03856 -0.00694 0.05797 0.00138 138 2S -0.02380 -0.14108 -0.40793 0.72077 -0.26310 139 18 H 1S -0.01020 0.00603 -0.04288 -0.04479 -0.02300 140 2S -0.03186 -0.09629 -0.58014 -0.34938 -0.25409 141 19 O 1S -0.00196 0.01754 -0.01150 -0.01831 -0.01266 142 2S -0.00292 -0.02684 0.02684 0.02076 0.03465 143 2PX 0.16102 -0.04937 0.01896 0.09539 0.07263 144 2PY -0.02370 -0.01019 0.01644 0.04933 0.02439 145 2PZ 0.24348 -0.01779 0.01445 0.00422 -0.02068 146 3S 0.04944 -0.18347 0.12818 0.24147 0.10804 147 3PX 0.12934 -0.05806 0.04004 0.12400 0.09965 148 3PY -0.01027 -0.02609 0.07949 0.08744 0.04971 149 3PZ 0.18121 -0.01442 0.00696 0.04563 -0.04316 150 4XX 0.00250 0.00910 0.00311 -0.00968 -0.00152 151 4YY -0.00447 0.00361 0.00263 -0.00339 0.00501 152 4ZZ -0.00445 0.00442 -0.00268 -0.00925 -0.00063 153 4XY 0.00549 -0.00285 -0.00086 -0.00226 -0.00094 154 4XZ 0.00255 -0.00085 -0.00973 0.00141 -0.00569 155 4YZ 0.00685 -0.00020 0.00064 -0.00468 0.00231 156 20 O 1S -0.00196 -0.01754 -0.01150 -0.01831 -0.01266 157 2S -0.00292 0.02684 0.02684 0.02076 0.03465 158 2PX 0.16102 0.04937 0.01896 0.09539 0.07263 159 2PY 0.02370 -0.01019 -0.01644 -0.04933 -0.02439 160 2PZ 0.24348 0.01779 0.01445 0.00422 -0.02068 161 3S 0.04945 0.18347 0.12818 0.24147 0.10803 162 3PX 0.12934 0.05806 0.04004 0.12400 0.09965 163 3PY 0.01027 -0.02609 -0.07949 -0.08744 -0.04971 164 3PZ 0.18121 0.01442 0.00697 0.04563 -0.04316 165 4XX 0.00250 -0.00910 0.00311 -0.00968 -0.00152 166 4YY -0.00447 -0.00361 0.00263 -0.00339 0.00501 167 4ZZ -0.00445 -0.00442 -0.00268 -0.00925 -0.00063 168 4XY -0.00549 -0.00285 0.00086 0.00226 0.00094 169 4XZ 0.00255 0.00085 -0.00973 0.00141 -0.00569 170 4YZ -0.00685 -0.00020 -0.00064 0.00468 -0.00231 171 21 C 1S 0.00269 0.00000 -0.03574 0.04820 -0.04231 172 2S -0.00783 0.00000 0.07473 -0.05814 0.08812 173 2PX -0.09442 0.00000 -0.05628 0.00750 -0.04009 174 2PY 0.00000 -0.06183 0.00000 0.00000 0.00000 175 2PZ -0.08765 0.00000 0.11704 -0.17656 0.10505 176 3S -0.00754 0.00000 0.44984 -0.76727 0.58163 177 3PX -0.01665 0.00000 -0.20865 -0.00145 -0.17834 178 3PY 0.00000 -0.10606 0.00000 0.00000 0.00001 179 3PZ 0.03052 0.00000 0.30861 -0.37742 0.27564 180 4XX 0.02148 0.00000 -0.01009 0.00427 -0.00151 181 4YY 0.00376 0.00000 -0.00052 -0.00175 -0.00460 182 4ZZ -0.02584 0.00000 -0.00209 0.00629 -0.00125 183 4XY 0.00000 0.00501 0.00000 0.00000 0.00000 184 4XZ 0.00394 0.00000 -0.00716 0.00073 -0.00644 185 4YZ 0.00000 0.00041 0.00000 0.00000 0.00000 186 22 H 1S -0.12368 0.00000 -0.01176 0.03163 -0.01420 187 2S -0.20104 0.00000 -0.48933 0.80307 -0.55242 188 23 H 1S 0.11454 0.00000 -0.02888 0.03127 -0.00885 189 2S 0.15832 0.00000 -0.35374 0.22496 -0.35863 46 47 48 49 50 V V V V V Eigenvalues -- 0.13089 0.13592 0.14062 0.14499 0.15470 1 1 C 1S -0.03609 -0.00563 0.00092 0.01807 0.02669 2 2S 0.07192 -0.02072 -0.04161 -0.02660 -0.01574 3 2PX -0.04343 0.02992 0.11748 -0.09364 -0.03644 4 2PY 0.05936 0.01095 0.00404 -0.05034 -0.06720 5 2PZ -0.08251 -0.02328 0.02642 -0.00313 0.02915 6 3S 0.44199 0.21504 0.13900 -0.53524 -0.59988 7 3PX 0.09318 0.04786 0.13208 -0.31430 -0.03560 8 3PY 0.10613 0.08235 0.04053 0.13501 -0.28625 9 3PZ -0.20166 0.03178 -0.03834 0.06875 0.03198 10 4XX -0.00500 0.00157 -0.00056 -0.00022 0.00912 11 4YY 0.00133 -0.00222 -0.00465 -0.00738 0.00082 12 4ZZ 0.00149 -0.00482 -0.00187 0.00281 -0.00353 13 4XY -0.00326 -0.00133 -0.00780 -0.00201 -0.00096 14 4XZ -0.00217 0.00975 0.00836 -0.00027 -0.00391 15 4YZ -0.00350 0.00279 0.00012 -0.00121 0.00116 16 2 C 1S -0.00129 0.04068 0.03732 0.03299 -0.07154 17 2S -0.02318 -0.04158 -0.03360 -0.03698 0.07940 18 2PX 0.00640 0.02210 0.08396 0.00324 -0.02277 19 2PY 0.07735 0.00917 0.01360 -0.22467 0.03292 20 2PZ 0.02990 -0.05843 -0.01107 0.01569 0.01256 21 3S 0.28758 -0.69609 -0.66520 -0.75280 1.16989 22 3PX -0.14871 0.14770 0.26778 -0.02183 -0.00086 23 3PY 0.11896 0.07033 0.08306 -0.76005 0.12625 24 3PZ 0.04339 -0.02630 -0.11831 0.04232 0.04527 25 4XX 0.00876 -0.00456 -0.00431 0.00350 -0.00918 26 4YY -0.00756 0.00163 0.00262 0.00292 0.00055 27 4ZZ -0.00185 0.01023 0.00940 -0.00023 -0.00548 28 4XY -0.00833 0.00568 0.00976 0.00104 -0.00037 29 4XZ -0.00439 -0.00234 0.00630 -0.00198 -0.00328 30 4YZ -0.00153 0.00026 0.00301 -0.00054 0.00330 31 3 C 1S 0.00129 0.04068 0.03732 -0.03298 -0.07154 32 2S 0.02318 -0.04158 -0.03360 0.03698 0.07940 33 2PX -0.00640 0.02210 0.08396 -0.00324 -0.02277 34 2PY 0.07735 -0.00916 -0.01359 -0.22467 -0.03292 35 2PZ -0.02990 -0.05843 -0.01107 -0.01569 0.01256 36 3S -0.28755 -0.69612 -0.66523 0.75273 1.16990 37 3PX 0.14870 0.14770 0.26779 0.02184 -0.00086 38 3PY 0.11896 -0.07032 -0.08303 -0.76006 -0.12627 39 3PZ -0.04338 -0.02629 -0.11830 -0.04231 0.04527 40 4XX -0.00876 -0.00456 -0.00431 -0.00350 -0.00919 41 4YY 0.00756 0.00163 0.00262 -0.00292 0.00055 42 4ZZ 0.00185 0.01023 0.00940 0.00023 -0.00548 43 4XY -0.00833 -0.00568 -0.00976 0.00104 0.00036 44 4XZ 0.00439 -0.00234 0.00630 0.00198 -0.00328 45 4YZ -0.00153 -0.00026 -0.00301 -0.00054 -0.00330 46 4 C 1S 0.03609 -0.00563 0.00092 -0.01808 0.02669 47 2S -0.07192 -0.02072 -0.04161 0.02660 -0.01574 48 2PX 0.04343 0.02991 0.11748 0.09364 -0.03644 49 2PY 0.05936 -0.01094 -0.00403 -0.05034 0.06720 50 2PZ 0.08250 -0.02328 0.02642 0.00313 0.02915 51 3S -0.44198 0.21502 0.13896 0.53526 -0.59987 52 3PX -0.09318 0.04784 0.13206 0.31431 -0.03560 53 3PY 0.10613 -0.08234 -0.04053 0.13500 0.28626 54 3PZ 0.20166 0.03180 -0.03832 -0.06875 0.03197 55 4XX 0.00500 0.00157 -0.00056 0.00022 0.00912 56 4YY -0.00133 -0.00222 -0.00465 0.00738 0.00082 57 4ZZ -0.00149 -0.00482 -0.00187 -0.00281 -0.00353 58 4XY -0.00326 0.00133 0.00780 -0.00201 0.00096 59 4XZ 0.00217 0.00975 0.00836 0.00027 -0.00391 60 4YZ -0.00350 -0.00279 -0.00012 -0.00121 -0.00116 61 5 H 1S -0.02062 -0.02591 -0.03525 -0.00289 0.02658 62 2S -0.45448 -0.19994 -0.28751 0.47041 0.51424 63 6 H 1S 0.02063 -0.02591 -0.03525 0.00289 0.02658 64 2S 0.45448 -0.19990 -0.28747 -0.47044 0.51424 65 7 C 1S -0.00741 -0.01200 0.03339 0.00517 0.02141 66 2S 0.03976 -0.01362 -0.06842 0.01686 -0.03883 67 2PX -0.17923 0.10273 0.22177 -0.04569 -0.01584 68 2PY 0.17195 0.03171 -0.05830 -0.04251 -0.00186 69 2PZ 0.05435 -0.16840 0.08908 0.07912 -0.08709 70 3S -0.12205 0.47709 -0.39057 -0.34005 -0.23515 71 3PX -0.30323 0.37304 0.51804 -0.11179 -0.13553 72 3PY 0.33976 0.14154 -0.14202 0.12735 -0.09978 73 3PZ -0.06760 -0.33577 0.29345 0.21647 -0.18511 74 4XX -0.00891 0.00488 0.01176 0.00467 0.00602 75 4YY 0.01448 -0.00607 -0.00510 -0.00331 -0.00804 76 4ZZ -0.00610 -0.00516 -0.00363 0.00173 0.00600 77 4XY -0.00657 -0.00760 -0.01574 -0.00408 0.00253 78 4XZ 0.00400 -0.00834 -0.01894 0.00301 0.00340 79 4YZ 0.00249 0.00366 -0.00626 0.00023 0.00592 80 8 H 1S -0.04084 -0.03742 0.01000 -0.00619 0.00695 81 2S -0.25107 -0.70583 0.60771 0.31962 -0.08999 82 9 C 1S 0.00741 -0.01200 0.03339 -0.00517 0.02141 83 2S -0.03976 -0.01362 -0.06842 -0.01687 -0.03883 84 2PX 0.17922 0.10273 0.22177 0.04570 -0.01583 85 2PY 0.17195 -0.03171 0.05831 -0.04251 0.00186 86 2PZ -0.05435 -0.16840 0.08908 -0.07912 -0.08709 87 3S 0.12207 0.47710 -0.39057 0.34006 -0.23514 88 3PX 0.30321 0.37304 0.51805 0.11182 -0.13553 89 3PY 0.33975 -0.14154 0.14204 0.12734 0.09979 90 3PZ 0.06759 -0.33575 0.29346 -0.21647 -0.18512 91 4XX 0.00891 0.00488 0.01176 -0.00467 0.00602 92 4YY -0.01448 -0.00607 -0.00510 0.00331 -0.00804 93 4ZZ 0.00610 -0.00516 -0.00363 -0.00173 0.00600 94 4XY -0.00657 0.00760 0.01574 -0.00408 -0.00253 95 4XZ -0.00400 -0.00834 -0.01894 -0.00301 0.00340 96 4YZ 0.00249 -0.00366 0.00626 0.00023 -0.00592 97 10 H 1S 0.04084 -0.03742 0.01000 0.00619 0.00695 98 2S 0.25106 -0.70582 0.60773 -0.31962 -0.09000 99 11 H 1S 0.03601 0.00978 0.01444 -0.02398 -0.00148 100 2S 0.33184 0.19883 0.16849 -1.17779 -0.58398 101 12 H 1S -0.03601 0.00978 0.01443 0.02398 -0.00148 102 2S -0.33186 0.19880 0.16844 1.17781 -0.58396 103 13 C 1S -0.00885 0.00643 -0.04234 -0.03941 0.01219 104 2S 0.00612 -0.00489 0.03835 0.01519 -0.00722 105 2PX -0.03860 -0.16844 0.03462 -0.00847 -0.07291 106 2PY 0.02084 0.03015 -0.06086 -0.07646 -0.00530 107 2PZ 0.01116 -0.15275 0.02173 0.07417 0.06112 108 3S 0.15470 -0.21752 0.76985 0.87565 -0.20993 109 3PX -0.19435 -0.45150 0.07738 -0.03475 -0.27623 110 3PY -0.00428 0.06215 -0.23584 0.10003 0.10328 111 3PZ 0.00056 -0.42769 -0.04255 0.18821 0.24395 112 4XX -0.00096 0.00721 -0.00138 -0.00464 -0.00325 113 4YY -0.00378 0.00386 0.00005 0.00124 -0.00334 114 4ZZ 0.00290 -0.00839 -0.00788 -0.00758 0.00891 115 4XY 0.00111 -0.00715 -0.00322 0.00045 -0.00657 116 4XZ -0.00264 0.00180 -0.00446 -0.00152 0.00581 117 4YZ -0.00209 -0.00778 -0.00228 -0.00015 0.00753 118 14 H 1S 0.00511 -0.00639 0.00765 -0.00714 -0.04548 119 2S -0.17785 -0.19430 -0.23781 -0.43541 -0.39736 120 15 H 1S -0.00844 0.04417 -0.01966 -0.01281 0.02551 121 2S 0.08496 0.92928 -0.49082 -0.42752 0.25057 122 16 C 1S 0.00885 0.00643 -0.04234 0.03941 0.01219 123 2S -0.00612 -0.00489 0.03836 -0.01519 -0.00722 124 2PX 0.03860 -0.16844 0.03462 0.00846 -0.07291 125 2PY 0.02084 -0.03015 0.06086 -0.07646 0.00530 126 2PZ -0.01116 -0.15275 0.02173 -0.07418 0.06112 127 3S -0.15474 -0.21750 0.76988 -0.87563 -0.20995 128 3PX 0.19435 -0.45149 0.07739 0.03474 -0.27623 129 3PY -0.00430 -0.06215 0.23584 0.10003 -0.10327 130 3PZ -0.00055 -0.42769 -0.04255 -0.18823 0.24395 131 4XX 0.00096 0.00721 -0.00138 0.00464 -0.00325 132 4YY 0.00378 0.00386 0.00005 -0.00124 -0.00334 133 4ZZ -0.00290 -0.00839 -0.00788 0.00758 0.00891 134 4XY 0.00111 0.00715 0.00322 0.00045 0.00657 135 4XZ 0.00264 0.00180 -0.00446 0.00152 0.00581 136 4YZ -0.00209 0.00778 0.00228 -0.00015 -0.00753 137 17 H 1S -0.00511 -0.00639 0.00765 0.00714 -0.04548 138 2S 0.17786 -0.19431 -0.23782 0.43541 -0.39735 139 18 H 1S 0.00844 0.04417 -0.01966 0.01281 0.02551 140 2S -0.08495 0.92927 -0.49085 0.42753 0.25058 141 19 O 1S -0.07264 -0.01768 -0.03567 -0.02780 -0.01371 142 2S 0.10748 0.03151 0.05638 0.04522 0.01735 143 2PX -0.02204 0.08745 0.11380 -0.01760 0.00340 144 2PY 0.07915 0.00833 0.03261 0.01660 0.01490 145 2PZ 0.07903 -0.07028 -0.12716 0.05645 0.01792 146 3S 0.84197 0.19244 0.39984 0.33438 0.15427 147 3PX -0.07077 0.14601 0.16386 -0.03197 -0.05338 148 3PY 0.19680 0.04457 0.06064 0.08357 0.03566 149 3PZ 0.12821 -0.09930 -0.21996 0.09238 0.01437 150 4XX -0.03527 -0.00429 -0.01326 -0.00661 -0.01095 151 4YY -0.01253 -0.00068 -0.00564 -0.00447 -0.00648 152 4ZZ -0.02582 -0.00475 -0.01561 -0.00992 -0.00165 153 4XY 0.00462 0.00009 0.00696 -0.00234 0.00562 154 4XZ 0.01079 -0.00155 0.00485 0.00025 0.00453 155 4YZ 0.00149 0.00121 0.00472 0.00425 0.00156 156 20 O 1S 0.07264 -0.01768 -0.03566 0.02780 -0.01371 157 2S -0.10749 0.03151 0.05638 -0.04521 0.01735 158 2PX 0.02203 0.08745 0.11380 0.01760 0.00340 159 2PY 0.07915 -0.00833 -0.03261 0.01660 -0.01490 160 2PZ -0.07903 -0.07028 -0.12716 -0.05645 0.01792 161 3S -0.84199 0.19245 0.39982 -0.33436 0.15427 162 3PX 0.07076 0.14601 0.16386 0.03198 -0.05338 163 3PY 0.19681 -0.04458 -0.06064 0.08357 -0.03566 164 3PZ -0.12819 -0.09930 -0.21996 -0.09239 0.01437 165 4XX 0.03527 -0.00429 -0.01326 0.00661 -0.01095 166 4YY 0.01253 -0.00068 -0.00564 0.00447 -0.00648 167 4ZZ 0.02582 -0.00476 -0.01560 0.00991 -0.00165 168 4XY 0.00462 -0.00009 -0.00696 -0.00234 -0.00562 169 4XZ -0.01079 -0.00155 0.00485 -0.00025 0.00453 170 4YZ 0.00149 -0.00121 -0.00472 0.00425 -0.00156 171 21 C 1S 0.00000 -0.02004 0.02580 0.00000 0.07663 172 2S 0.00000 0.02816 -0.03384 0.00000 -0.11928 173 2PX 0.00000 0.03024 0.13591 0.00000 0.25214 174 2PY 0.37271 0.00000 0.00001 0.11625 0.00000 175 2PZ 0.00000 0.03241 0.07156 0.00000 0.08875 176 3S 0.00000 0.27046 -0.40195 0.00000 -1.21038 177 3PX 0.00000 0.18457 0.37409 0.00001 0.63705 178 3PY 0.93422 0.00000 0.00001 0.39647 0.00000 179 3PZ -0.00001 0.14006 0.13121 0.00000 0.17726 180 4XX 0.00000 0.00556 0.01466 0.00000 0.00786 181 4YY 0.00000 -0.01132 -0.01197 0.00000 0.00357 182 4ZZ 0.00000 -0.00059 0.00601 0.00000 0.00319 183 4XY -0.02387 0.00000 0.00000 -0.00496 0.00000 184 4XZ 0.00000 0.00233 -0.00331 0.00000 0.00024 185 4YZ 0.01532 0.00000 0.00000 0.00562 0.00000 186 22 H 1S 0.00000 -0.00707 0.02566 0.00000 0.01117 187 2S 0.00001 -0.32101 -0.03280 0.00000 0.17284 188 23 H 1S 0.00000 0.03464 0.05753 0.00000 0.05317 189 2S -0.00001 0.14087 0.75111 0.00001 1.47477 51 52 53 54 55 V V V V V Eigenvalues -- 0.17191 0.17328 0.17610 0.20204 0.20530 1 1 C 1S 0.06953 -0.02198 -0.04209 -0.00443 0.04019 2 2S -0.11203 0.06160 0.07065 0.03045 -0.09627 3 2PX -0.04986 -0.06189 0.05764 0.03682 -0.06608 4 2PY -0.06487 0.02869 0.04978 0.03871 -0.02155 5 2PZ 0.05658 0.00277 0.06507 -0.06589 0.02785 6 3S -0.87597 0.28525 0.40469 0.09303 -0.25633 7 3PX -0.46620 -0.10790 0.31211 0.14019 -0.47292 8 3PY -0.31766 0.17454 0.22676 0.12013 -0.37563 9 3PZ 0.26534 0.08555 -0.04621 -0.23577 0.21462 10 4XX 0.00193 -0.00521 -0.00558 -0.00092 -0.00324 11 4YY 0.01051 0.00707 -0.00580 -0.00001 0.00974 12 4ZZ 0.00212 0.00152 -0.00024 0.00595 -0.00159 13 4XY -0.00383 0.00516 0.00447 0.00662 -0.00551 14 4XZ -0.00400 -0.00049 0.00154 -0.00977 -0.00030 15 4YZ 0.00278 -0.00741 0.00140 0.01307 0.00280 16 2 C 1S -0.01122 0.05806 0.01605 -0.01388 -0.05306 17 2S 0.05636 -0.06593 -0.03067 0.00160 0.09870 18 2PX 0.08114 -0.05052 -0.08050 0.11496 -0.00783 19 2PY -0.01716 -0.02187 -0.02430 -0.07849 0.11587 20 2PZ -0.05167 -0.09712 -0.00042 0.24680 0.00199 21 3S -0.09067 -0.97444 -0.17422 0.28043 0.64892 22 3PX 0.17521 -0.18907 -0.14395 0.34831 0.03885 23 3PY 0.19714 -0.18797 -0.20134 -0.46342 0.71105 24 3PZ -0.28812 -0.33933 -0.28010 0.90978 -0.05739 25 4XX -0.00504 0.00787 0.00951 0.00446 -0.00100 26 4YY 0.00571 -0.00292 -0.00107 0.00045 0.00098 27 4ZZ 0.00015 0.00414 -0.00581 -0.00912 -0.00683 28 4XY 0.00199 -0.00782 -0.00769 0.00477 0.00274 29 4XZ 0.00643 -0.00181 -0.00638 0.00619 -0.00337 30 4YZ -0.01275 -0.00489 -0.00975 0.00940 -0.00236 31 3 C 1S 0.01122 0.05806 -0.01604 -0.01388 0.05306 32 2S -0.05636 -0.06593 0.03066 0.00160 -0.09870 33 2PX -0.08114 -0.05052 0.08049 0.11496 0.00783 34 2PY -0.01716 0.02187 -0.02430 0.07849 0.11588 35 2PZ 0.05167 -0.09712 0.00041 0.24680 -0.00200 36 3S 0.09058 -0.97447 0.17413 0.28043 -0.64891 37 3PX -0.17522 -0.18906 0.14392 0.34831 -0.03885 38 3PY 0.19715 0.18796 -0.20131 0.46345 0.71106 39 3PZ 0.28809 -0.33939 0.28008 0.90977 0.05735 40 4XX 0.00504 0.00787 -0.00951 0.00446 0.00100 41 4YY -0.00571 -0.00292 0.00107 0.00045 -0.00098 42 4ZZ -0.00015 0.00414 0.00581 -0.00912 0.00683 43 4XY 0.00199 0.00782 -0.00769 -0.00477 0.00274 44 4XZ -0.00643 -0.00181 0.00638 0.00619 0.00337 45 4YZ -0.01275 0.00490 -0.00975 -0.00940 -0.00236 46 4 C 1S -0.06953 -0.02198 0.04209 -0.00443 -0.04019 47 2S 0.11204 0.06160 -0.07064 0.03045 0.09627 48 2PX 0.04986 -0.06189 -0.05765 0.03682 0.06609 49 2PY -0.06487 -0.02869 0.04977 -0.03872 -0.02155 50 2PZ -0.05657 0.00278 -0.06507 -0.06590 -0.02785 51 3S 0.87599 0.28520 -0.40465 0.09304 0.25633 52 3PX 0.46619 -0.10791 -0.31212 0.14021 0.47293 53 3PY -0.31768 -0.17454 0.22674 -0.12014 -0.37564 54 3PZ -0.26532 0.08557 0.04621 -0.23577 -0.21461 55 4XX -0.00194 -0.00521 0.00558 -0.00092 0.00324 56 4YY -0.01051 0.00707 0.00581 -0.00001 -0.00974 57 4ZZ -0.00212 0.00152 0.00024 0.00595 0.00159 58 4XY -0.00383 -0.00516 0.00447 -0.00662 -0.00551 59 4XZ 0.00400 -0.00049 -0.00154 -0.00977 0.00030 60 4YZ 0.00278 0.00741 0.00140 -0.01307 0.00280 61 5 H 1S 0.04307 0.01239 -0.03500 0.00996 0.01040 62 2S 1.08978 -0.07886 -0.63203 -0.35203 0.81314 63 6 H 1S -0.04307 0.01239 0.03500 0.00996 -0.01040 64 2S -1.08979 -0.07884 0.63202 -0.35205 -0.81316 65 7 C 1S 0.00587 -0.03726 0.07997 -0.03356 0.05051 66 2S 0.00005 0.05529 -0.08690 0.03770 -0.08967 67 2PX -0.04567 -0.10671 -0.04047 0.07568 -0.03256 68 2PY 0.07427 0.02980 0.03736 0.07175 -0.00647 69 2PZ 0.00245 -0.02228 0.16862 0.00724 0.10590 70 3S -0.07220 0.55970 -1.47945 0.69651 -0.56857 71 3PX -0.13788 -0.33859 -0.22756 0.22366 -0.13735 72 3PY 0.17685 0.27354 0.33937 0.34147 -0.23039 73 3PZ 0.12887 -0.04984 0.63606 -0.04421 0.53056 74 4XX 0.00516 -0.00821 0.00122 -0.01018 0.00689 75 4YY 0.00773 0.01237 0.01307 0.00258 0.00878 76 4ZZ -0.00506 -0.00218 0.00385 0.00533 0.00242 77 4XY -0.00292 0.00986 -0.00107 -0.02074 0.00099 78 4XZ 0.00033 0.00545 -0.00165 0.00233 0.00202 79 4YZ -0.00144 -0.00733 0.00439 -0.00935 0.00405 80 8 H 1S -0.02124 -0.02108 0.02922 0.02590 0.03406 81 2S -0.03270 -0.47075 1.12417 -0.31741 0.90735 82 9 C 1S -0.00588 -0.03725 -0.07997 -0.03356 -0.05051 83 2S -0.00004 0.05529 0.08691 0.03770 0.08967 84 2PX 0.04566 -0.10671 0.04045 0.07568 0.03256 85 2PY 0.07426 -0.02981 0.03736 -0.07175 -0.00647 86 2PZ -0.00245 -0.02227 -0.16862 0.00724 -0.10590 87 3S 0.07226 0.55955 1.47950 0.69652 0.56855 88 3PX 0.13786 -0.33861 0.22753 0.22365 0.13734 89 3PY 0.17682 -0.27358 0.33933 -0.34146 -0.23039 90 3PZ -0.12888 -0.04977 -0.63607 -0.04422 -0.53056 91 4XX -0.00516 -0.00821 -0.00123 -0.01018 -0.00689 92 4YY -0.00773 0.01237 -0.01307 0.00258 -0.00878 93 4ZZ 0.00506 -0.00218 -0.00385 0.00533 -0.00242 94 4XY -0.00292 -0.00986 -0.00107 0.02074 0.00099 95 4XZ -0.00033 0.00545 0.00166 0.00233 -0.00202 96 4YZ -0.00144 0.00733 0.00439 0.00935 0.00405 97 10 H 1S 0.02124 -0.02108 -0.02922 0.02590 -0.03406 98 2S 0.03265 -0.47064 -1.12421 -0.31743 -0.90734 99 11 H 1S -0.01355 -0.00705 -0.00661 0.01248 0.05380 100 2S 0.11963 0.50181 -0.26860 0.39254 1.07638 101 12 H 1S 0.01355 -0.00705 0.00661 0.01248 -0.05380 102 2S -0.11960 0.50179 0.26865 0.39253 -1.07637 103 13 C 1S 0.08943 -0.04019 0.05633 0.04731 -0.06100 104 2S -0.08253 0.02827 -0.04249 -0.04769 0.07917 105 2PX -0.04166 0.07488 0.03926 0.02417 0.03389 106 2PY -0.05815 -0.05653 -0.06935 0.06382 -0.01560 107 2PZ -0.06924 -0.02188 -0.04426 0.11622 0.04129 108 3S -1.68688 0.78164 -1.04466 -0.89223 0.77427 109 3PX -0.13464 0.20905 0.04379 -0.05867 0.14058 110 3PY -0.42836 -0.29053 -0.25433 0.24546 -0.16493 111 3PZ -0.14852 -0.22221 -0.05112 0.61349 0.21080 112 4XX 0.00126 0.00552 -0.00068 -0.00726 -0.00147 113 4YY 0.01597 0.00003 0.01413 -0.00018 -0.00931 114 4ZZ -0.00306 -0.01382 0.00001 0.01419 -0.00805 115 4XY 0.00204 0.00501 -0.00286 -0.00617 -0.00099 116 4XZ 0.00375 0.00473 -0.00542 -0.00661 -0.00220 117 4YZ 0.00292 -0.00982 0.00082 0.01391 -0.00366 118 14 H 1S -0.01288 0.01974 0.01446 -0.03352 -0.01349 119 2S 0.37018 -0.02979 0.42628 0.08653 -0.35788 120 15 H 1S 0.01521 0.01045 -0.01782 -0.04574 -0.02974 121 2S 0.72192 -0.44687 0.19865 -0.03101 -0.67663 122 16 C 1S -0.08944 -0.04018 -0.05634 0.04731 0.06100 123 2S 0.08253 0.02826 0.04249 -0.04769 -0.07917 124 2PX 0.04166 0.07488 -0.03925 0.02417 -0.03389 125 2PY -0.05815 0.05654 -0.06935 -0.06382 -0.01560 126 2PZ 0.06924 -0.02189 0.04426 0.11622 -0.04129 127 3S 1.68694 0.78140 1.04474 -0.89226 -0.77426 128 3PX 0.13465 0.20905 -0.04376 -0.05867 -0.14058 129 3PY -0.42833 0.29058 -0.25430 -0.24544 -0.16493 130 3PZ 0.14851 -0.22222 0.05111 0.61349 -0.21080 131 4XX -0.00126 0.00552 0.00068 -0.00726 0.00147 132 4YY -0.01597 0.00004 -0.01413 -0.00018 0.00931 133 4ZZ 0.00306 -0.01382 -0.00001 0.01419 0.00805 134 4XY 0.00204 -0.00501 -0.00286 0.00617 -0.00099 135 4XZ -0.00375 0.00473 0.00542 -0.00661 0.00220 136 4YZ 0.00292 0.00982 0.00082 -0.01391 -0.00366 137 17 H 1S 0.01289 0.01974 -0.01446 -0.03352 0.01349 138 2S -0.37019 -0.02971 -0.42629 0.08654 0.35788 139 18 H 1S -0.01521 0.01045 0.01782 -0.04574 0.02974 140 2S -0.72194 -0.44679 -0.19870 -0.03101 0.67663 141 19 O 1S -0.01855 0.04383 0.00130 0.03506 -0.00265 142 2S 0.00558 -0.06941 0.00325 -0.03548 -0.00545 143 2PX -0.04608 -0.12675 0.01373 0.01271 -0.00558 144 2PY 0.03561 -0.07366 -0.03991 -0.10467 -0.01542 145 2PZ 0.00388 0.01913 -0.00856 -0.05735 0.02364 146 3S 0.30499 -0.57126 -0.02207 -0.49943 0.09147 147 3PX -0.01691 -0.27255 0.07362 -0.00514 0.02403 148 3PY 0.05864 -0.17134 -0.07197 -0.22822 0.01904 149 3PZ 0.02526 0.04358 0.01423 -0.10267 0.06070 150 4XX -0.01300 0.00549 0.00622 0.01608 0.00183 151 4YY -0.01102 0.01010 -0.00273 0.01494 -0.00181 152 4ZZ -0.01287 0.01539 0.00514 0.01558 -0.00719 153 4XY 0.00238 -0.00109 0.00425 -0.00734 0.00075 154 4XZ 0.00698 0.00337 -0.00381 0.00331 -0.00581 155 4YZ -0.00365 0.00302 -0.00539 0.00877 0.00122 156 20 O 1S 0.01855 0.04383 -0.00130 0.03506 0.00264 157 2S -0.00558 -0.06941 -0.00326 -0.03548 0.00545 158 2PX 0.04608 -0.12675 -0.01375 0.01271 0.00558 159 2PY 0.03562 0.07367 -0.03991 0.10467 -0.01543 160 2PZ -0.00388 0.01913 0.00856 -0.05735 -0.02364 161 3S -0.30503 -0.57124 0.02201 -0.49943 -0.09146 162 3PX 0.01689 -0.27254 -0.07364 -0.00514 -0.02403 163 3PY 0.05865 0.17135 -0.07195 0.22822 0.01903 164 3PZ -0.02525 0.04359 -0.01422 -0.10267 -0.06069 165 4XX 0.01300 0.00549 -0.00622 0.01608 -0.00183 166 4YY 0.01102 0.01010 0.00273 0.01494 0.00181 167 4ZZ 0.01287 0.01539 -0.00514 0.01558 0.00719 168 4XY 0.00238 0.00109 0.00425 0.00734 0.00075 169 4XZ -0.00698 0.00337 0.00381 0.00331 0.00581 170 4YZ -0.00365 -0.00302 -0.00539 -0.00877 0.00122 171 21 C 1S 0.00000 -0.00063 0.00000 -0.06642 0.00000 172 2S 0.00000 -0.00801 0.00000 0.13189 0.00000 173 2PX 0.00001 0.27872 0.00001 0.20334 0.00000 174 2PY 0.13811 -0.00001 0.00358 0.00000 -0.02677 175 2PZ 0.00000 0.06938 0.00000 -0.05093 0.00000 176 3S -0.00001 -0.16659 -0.00001 0.73573 -0.00001 177 3PX 0.00003 0.77579 0.00003 0.62854 0.00000 178 3PY 0.26807 0.00000 -0.17619 -0.00001 0.04730 179 3PZ 0.00001 0.14760 0.00000 -0.16718 0.00001 180 4XX 0.00000 -0.00059 0.00000 0.00507 0.00000 181 4YY 0.00000 0.00255 0.00000 -0.00962 0.00000 182 4ZZ 0.00000 -0.00100 0.00000 0.00263 0.00000 183 4XY -0.00851 0.00000 0.00151 0.00000 0.00525 184 4XZ 0.00000 0.00894 0.00000 0.01648 0.00000 185 4YZ 0.00818 0.00000 -0.00413 0.00000 -0.00040 186 22 H 1S 0.00000 -0.01908 0.00000 0.00128 0.00000 187 2S -0.00002 -0.35932 -0.00001 -0.35686 0.00000 188 23 H 1S 0.00000 0.01569 0.00000 0.02774 0.00000 189 2S 0.00005 1.05103 0.00005 0.28940 0.00000 56 57 58 59 60 V V V V V Eigenvalues -- 0.21067 0.22024 0.22365 0.22763 0.23991 1 1 C 1S 0.03033 -0.04420 0.00891 0.00418 0.00421 2 2S -0.05251 0.01620 -0.05306 0.00779 -0.01477 3 2PX -0.08558 -0.14155 0.06785 -0.05284 -0.09261 4 2PY -0.12495 0.07154 0.03955 0.03474 0.03035 5 2PZ 0.00986 0.11936 -0.01751 -0.01036 0.07442 6 3S -0.73311 0.99228 0.06028 -0.31281 -0.23527 7 3PX -0.20303 -0.64042 0.16088 -0.06034 -0.47646 8 3PY -0.43592 0.32734 -0.01426 0.17262 0.13970 9 3PZ 0.05849 0.36197 -0.00978 0.06032 0.29354 10 4XX -0.01173 -0.00776 0.00915 -0.00199 -0.00485 11 4YY 0.00372 0.00134 -0.01060 0.00452 0.00436 12 4ZZ 0.00614 -0.00449 -0.00214 -0.00370 -0.00356 13 4XY -0.00881 0.02135 -0.00809 -0.00189 -0.00545 14 4XZ 0.00467 0.01336 -0.00351 0.00366 0.00600 15 4YZ 0.00818 -0.01215 -0.00491 -0.00164 0.00396 16 2 C 1S 0.01376 0.03549 -0.05126 0.00097 0.04626 17 2S -0.01078 -0.04201 0.04387 0.00647 -0.04050 18 2PX 0.16952 -0.20235 -0.07163 -0.03048 0.03150 19 2PY 0.18687 0.11662 -0.01713 0.00201 0.00489 20 2PZ -0.03425 0.11375 -0.11272 0.00371 -0.03104 21 3S -0.20620 -0.63946 0.93492 -0.02367 -1.08668 22 3PX 0.66404 -0.87058 -0.54112 0.20293 0.13466 23 3PY 0.78273 0.56661 -0.07956 0.04732 -0.07636 24 3PZ -0.16239 0.44441 -0.27761 0.06876 0.00239 25 4XX 0.00431 0.00748 -0.01316 0.00264 0.00914 26 4YY -0.00449 -0.00349 0.00505 0.00361 -0.01960 27 4ZZ 0.00048 0.00105 -0.00212 -0.00515 0.01587 28 4XY 0.00400 -0.01017 -0.00493 0.00719 -0.00629 29 4XZ 0.00528 -0.00713 -0.00088 -0.01651 0.00124 30 4YZ -0.00250 0.01086 -0.00541 -0.00185 0.00954 31 3 C 1S 0.01376 0.03549 -0.05126 -0.00098 -0.04627 32 2S -0.01078 -0.04201 0.04387 -0.00646 0.04050 33 2PX 0.16952 -0.20235 -0.07164 0.03048 -0.03149 34 2PY -0.18687 -0.11662 0.01712 0.00201 0.00489 35 2PZ -0.03425 0.11375 -0.11272 -0.00374 0.03103 36 3S -0.20621 -0.63945 0.93492 0.02385 1.08669 37 3PX 0.66405 -0.87060 -0.54109 -0.20298 -0.13465 38 3PY -0.78273 -0.56660 0.07955 0.04735 -0.07635 39 3PZ -0.16237 0.44442 -0.27760 -0.06882 -0.00241 40 4XX 0.00431 0.00748 -0.01316 -0.00265 -0.00914 41 4YY -0.00449 -0.00349 0.00505 -0.00361 0.01961 42 4ZZ 0.00048 0.00105 -0.00212 0.00515 -0.01587 43 4XY -0.00400 0.01017 0.00493 0.00719 -0.00629 44 4XZ 0.00528 -0.00713 -0.00088 0.01651 -0.00124 45 4YZ 0.00250 -0.01086 0.00541 -0.00185 0.00954 46 4 C 1S 0.03033 -0.04420 0.00891 -0.00418 -0.00421 47 2S -0.05251 0.01620 -0.05306 -0.00780 0.01477 48 2PX -0.08558 -0.14154 0.06784 0.05285 0.09261 49 2PY 0.12495 -0.07153 -0.03956 0.03473 0.03035 50 2PZ 0.00985 0.11936 -0.01751 0.01035 -0.07442 51 3S -0.73312 0.99231 0.06023 0.31278 0.23526 52 3PX -0.20302 -0.64041 0.16087 0.06039 0.47648 53 3PY 0.43592 -0.32732 0.01424 0.17264 0.13970 54 3PZ 0.05847 0.36197 -0.00976 -0.06034 -0.29355 55 4XX -0.01173 -0.00776 0.00915 0.00199 0.00485 56 4YY 0.00372 0.00135 -0.01060 -0.00452 -0.00436 57 4ZZ 0.00614 -0.00449 -0.00214 0.00370 0.00355 58 4XY 0.00881 -0.02135 0.00809 -0.00189 -0.00545 59 4XZ 0.00467 0.01336 -0.00351 -0.00366 -0.00600 60 4YZ -0.00818 0.01215 0.00491 -0.00164 0.00396 61 5 H 1S -0.03622 0.04022 0.00833 -0.01683 -0.02731 62 2S 0.76279 0.22123 -0.15712 0.05555 0.44613 63 6 H 1S -0.03622 0.04023 0.00832 0.01683 0.02731 64 2S 0.76279 0.22121 -0.15711 -0.05557 -0.44612 65 7 C 1S -0.03483 0.02657 0.06181 -0.03226 0.02295 66 2S 0.05133 -0.04769 -0.07711 0.02789 -0.02242 67 2PX 0.02717 0.07563 -0.01060 -0.10086 0.06202 68 2PY 0.01251 -0.05658 -0.11757 -0.04455 0.20998 69 2PZ 0.10892 -0.03438 -0.07161 -0.04460 0.06448 70 3S 0.60498 -0.40357 -1.05231 0.70598 -0.44880 71 3PX 0.23416 0.27838 -0.20494 -0.11662 0.28429 72 3PY 0.15405 -0.22239 -0.34455 -0.17729 0.79039 73 3PZ 0.43010 -0.22196 -0.30495 -0.13243 0.21977 74 4XX -0.00938 -0.00442 0.01599 -0.00625 -0.00238 75 4YY 0.01265 0.00159 -0.00061 -0.00662 0.01685 76 4ZZ -0.00055 0.00375 -0.00431 0.00945 -0.01081 77 4XY -0.00006 -0.00635 -0.00212 -0.00384 0.00190 78 4XZ -0.00612 -0.00561 0.00301 0.00788 -0.00532 79 4YZ -0.01388 0.02187 0.01530 -0.00019 0.00212 80 8 H 1S 0.00774 -0.04217 -0.05048 0.01088 -0.03167 81 2S 0.13850 0.02972 0.19635 -0.32493 0.01990 82 9 C 1S -0.03483 0.02657 0.06181 0.03227 -0.02295 83 2S 0.05133 -0.04769 -0.07710 -0.02790 0.02243 84 2PX 0.02717 0.07563 -0.01062 0.10085 -0.06202 85 2PY -0.01251 0.05658 0.11758 -0.04453 0.20997 86 2PZ 0.10892 -0.03439 -0.07162 0.04459 -0.06449 87 3S 0.60501 -0.40356 -1.05220 -0.70614 0.44880 88 3PX 0.23416 0.27837 -0.20495 0.11658 -0.28430 89 3PY -0.15405 0.22240 0.34459 -0.17724 0.79038 90 3PZ 0.43009 -0.22196 -0.30497 0.13239 -0.21977 91 4XX -0.00938 -0.00442 0.01599 0.00626 0.00238 92 4YY 0.01265 0.00159 -0.00062 0.00662 -0.01685 93 4ZZ -0.00055 0.00375 -0.00431 -0.00945 0.01081 94 4XY 0.00006 0.00635 0.00212 -0.00384 0.00190 95 4XZ -0.00612 -0.00561 0.00301 -0.00788 0.00532 96 4YZ 0.01388 -0.02187 -0.01530 -0.00019 0.00212 97 10 H 1S 0.00774 -0.04217 -0.05047 -0.01089 0.03167 98 2S 0.13848 0.02972 0.19631 0.32495 -0.01990 99 11 H 1S -0.03762 -0.02221 0.01552 -0.01984 0.10531 100 2S -0.85384 -0.33845 -0.21217 -0.00637 -0.16520 101 12 H 1S -0.03763 -0.02221 0.01552 0.01985 -0.10531 102 2S -0.85385 -0.33846 -0.21217 0.00635 0.16520 103 13 C 1S -0.00910 -0.01065 0.02794 0.02010 -0.02517 104 2S -0.00508 0.01369 -0.03428 -0.02165 0.02420 105 2PX 0.02250 -0.01486 0.08080 0.30116 0.07454 106 2PY -0.01223 0.00292 0.03353 -0.05530 0.30706 107 2PZ -0.05356 0.05624 -0.06419 -0.01103 0.02133 108 3S 0.19316 0.10878 -0.52389 -0.36378 0.46579 109 3PX -0.05022 0.03590 0.36771 1.24005 0.29181 110 3PY 0.05504 0.06385 0.13957 -0.26208 1.26377 111 3PZ -0.39935 0.05176 -0.07941 0.01993 0.08605 112 4XX 0.01386 0.00041 0.00323 -0.00172 0.00768 113 4YY -0.00231 0.00343 -0.00259 0.00617 -0.02359 114 4ZZ -0.01403 -0.00703 0.00421 -0.00211 0.01338 115 4XY -0.00564 0.00460 0.01591 -0.00816 -0.00247 116 4XZ -0.00540 0.01091 -0.00328 -0.00380 0.00455 117 4YZ 0.00089 0.01460 -0.00852 0.00052 -0.00087 118 14 H 1S 0.03700 -0.05273 0.06481 0.03425 0.02969 119 2S 0.15340 -0.24828 0.75046 1.25103 0.64010 120 15 H 1S 0.00806 0.00197 -0.01778 -0.04135 0.04741 121 2S 0.11508 -0.08333 0.01597 -1.11082 0.09634 122 16 C 1S -0.00910 -0.01065 0.02794 -0.02009 0.02517 123 2S -0.00508 0.01368 -0.03429 0.02164 -0.02420 124 2PX 0.02250 -0.01487 0.08085 -0.30114 -0.07454 125 2PY 0.01223 -0.00291 -0.03352 -0.05530 0.30706 126 2PZ -0.05356 0.05624 -0.06419 0.01102 -0.02134 127 3S 0.19314 0.10876 -0.52392 0.36370 -0.46579 128 3PX -0.05022 0.03586 0.36791 -1.24000 -0.29180 129 3PY -0.05504 -0.06383 -0.13955 -0.26209 1.26377 130 3PZ -0.39935 0.05175 -0.07941 -0.01993 -0.08608 131 4XX 0.01386 0.00041 0.00323 0.00172 -0.00768 132 4YY -0.00231 0.00343 -0.00259 -0.00617 0.02359 133 4ZZ -0.01403 -0.00703 0.00421 0.00211 -0.01338 134 4XY 0.00564 -0.00460 -0.01591 -0.00816 -0.00247 135 4XZ -0.00540 0.01091 -0.00328 0.00380 -0.00455 136 4YZ -0.00089 -0.01460 0.00852 0.00052 -0.00087 137 17 H 1S 0.03700 -0.05273 0.06482 -0.03423 -0.02968 138 2S 0.15341 -0.24832 0.75066 -1.25092 -0.64008 139 18 H 1S 0.00806 0.00197 -0.01779 0.04135 -0.04741 140 2S 0.11507 -0.08328 0.01579 1.11082 -0.09634 141 19 O 1S 0.03804 0.00962 0.00773 -0.01644 0.00383 142 2S -0.04467 -0.03086 0.00266 0.01871 0.00346 143 2PX -0.03311 0.09496 0.11277 0.00960 0.01030 144 2PY -0.13431 -0.08295 -0.08275 0.07118 -0.03794 145 2PZ -0.05988 -0.06021 -0.08679 -0.03367 -0.00422 146 3S -0.54187 -0.07091 -0.16908 0.23016 -0.14023 147 3PX -0.06041 0.26601 0.22716 0.03597 0.05930 148 3PY -0.25388 -0.22005 -0.24425 0.08878 -0.12002 149 3PZ -0.10634 -0.11729 -0.17633 -0.03732 0.00277 150 4XX 0.01923 0.00086 -0.00146 -0.01311 0.00048 151 4YY 0.01187 -0.00330 0.00153 -0.00216 -0.00327 152 4ZZ 0.01469 -0.00446 0.01513 -0.00807 0.00992 153 4XY -0.00175 -0.00792 0.00093 -0.00166 0.01241 154 4XZ 0.00323 0.01125 0.00539 0.00519 0.00481 155 4YZ 0.00587 -0.00437 -0.00096 -0.00227 -0.00827 156 20 O 1S 0.03804 0.00962 0.00772 0.01644 -0.00383 157 2S -0.04467 -0.03086 0.00267 -0.01871 -0.00346 158 2PX -0.03311 0.09496 0.11277 -0.00958 -0.01031 159 2PY 0.13430 0.08295 0.08274 0.07120 -0.03794 160 2PZ -0.05988 -0.06021 -0.08680 0.03366 0.00422 161 3S -0.54186 -0.07091 -0.16904 -0.23020 0.14024 162 3PX -0.06040 0.26601 0.22717 -0.03594 -0.05931 163 3PY 0.25388 0.22005 0.24424 0.08883 -0.12003 164 3PZ -0.10634 -0.11730 -0.17634 0.03729 -0.00276 165 4XX 0.01923 0.00086 -0.00146 0.01311 -0.00048 166 4YY 0.01187 -0.00330 0.00153 0.00216 0.00326 167 4ZZ 0.01469 -0.00446 0.01512 0.00808 -0.00992 168 4XY 0.00175 0.00792 -0.00093 -0.00166 0.01241 169 4XZ 0.00324 0.01125 0.00539 -0.00519 -0.00481 170 4YZ -0.00587 0.00437 0.00096 -0.00227 -0.00827 171 21 C 1S -0.06734 -0.04069 -0.08926 -0.00001 0.00000 172 2S 0.09638 0.04927 0.10906 0.00001 0.00000 173 2PX 0.04172 0.06597 0.09922 0.00001 0.00000 174 2PY 0.00000 0.00000 -0.00001 0.08471 0.07987 175 2PZ -0.08320 -0.17499 0.19107 0.00002 0.00000 176 3S 0.95234 0.53634 1.50949 0.00013 -0.00001 177 3PX 0.32028 0.27946 0.49229 0.00004 -0.00001 178 3PY 0.00000 0.00000 -0.00001 0.14738 -0.24723 179 3PZ -0.23380 -0.62556 0.29184 0.00002 0.00002 180 4XX 0.00787 -0.00054 0.00998 0.00000 0.00000 181 4YY -0.01124 -0.01496 -0.01365 0.00000 0.00000 182 4ZZ -0.00283 0.01595 -0.00433 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 -0.01157 -0.00585 184 4XZ 0.01880 0.00925 0.00651 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00655 -0.00396 186 22 H 1S -0.01309 0.07105 -0.05266 0.00000 0.00000 187 2S -0.26538 0.47348 -1.33263 -0.00012 -0.00002 188 23 H 1S 0.01894 0.01111 0.05976 0.00001 0.00000 189 2S -0.25137 -0.16272 0.05080 0.00001 0.00000 61 62 63 64 65 V V V V V Eigenvalues -- 0.24674 0.25522 0.28059 0.31710 0.34531 1 1 C 1S -0.02185 0.00545 -0.04919 -0.02140 0.00738 2 2S -0.02003 -0.01931 0.07038 -0.01362 -0.02072 3 2PX -0.10438 0.00857 -0.12047 0.10913 0.10782 4 2PY 0.02132 -0.00268 -0.06022 -0.10096 -0.11859 5 2PZ 0.01715 -0.01945 0.04243 0.09363 -0.14201 6 3S 0.54104 -0.06691 1.36032 1.10438 0.12503 7 3PX -0.43563 0.03432 -0.46213 0.24715 0.81715 8 3PY 0.15751 0.09760 -1.03910 -0.93193 -0.86346 9 3PZ 0.15443 0.05798 0.21886 0.23386 -0.75599 10 4XX -0.01805 -0.00345 0.01221 0.02007 0.00114 11 4YY -0.00102 -0.00133 -0.00652 -0.01261 -0.01195 12 4ZZ 0.00696 0.00291 -0.00308 -0.01003 0.00638 13 4XY 0.01640 -0.00175 -0.00353 0.00316 0.00599 14 4XZ 0.00886 0.00168 -0.01576 0.00057 -0.01115 15 4YZ -0.00095 -0.00299 0.00077 0.00080 -0.00241 16 2 C 1S 0.03530 0.01849 -0.05736 -0.02212 -0.03970 17 2S -0.02965 -0.02136 0.05965 0.03814 0.02032 18 2PX -0.08051 0.00078 -0.06840 -0.06950 0.20315 19 2PY 0.10931 0.01746 -0.09743 -0.03974 -0.05518 20 2PZ 0.14308 -0.05571 0.04399 -0.18153 0.16756 21 3S -0.65559 -0.43414 1.17798 0.31001 1.08158 22 3PX -0.16320 -0.06839 -0.77981 -0.35879 1.18223 23 3PY 0.50397 0.08991 -0.41928 0.05253 -0.49741 24 3PZ 0.52299 -0.35690 0.33554 -0.59420 0.65633 25 4XX 0.01123 -0.00331 -0.00214 -0.02674 -0.00871 26 4YY -0.00160 -0.00659 0.00869 0.00892 0.00649 27 4ZZ -0.00131 0.01042 -0.01213 0.01421 -0.00076 28 4XY -0.00399 -0.01217 -0.02430 -0.00902 0.00383 29 4XZ 0.00438 0.00343 -0.00790 -0.00115 0.02045 30 4YZ 0.00479 -0.02211 0.00598 0.00277 0.00412 31 3 C 1S 0.03530 -0.01850 0.05736 0.02212 0.03970 32 2S -0.02965 0.02136 -0.05964 -0.03814 -0.02032 33 2PX -0.08051 -0.00077 0.06840 0.06950 -0.20315 34 2PY -0.10931 0.01747 -0.09743 -0.03973 -0.05519 35 2PZ 0.14309 0.05570 -0.04399 0.18153 -0.16756 36 3S -0.65558 0.43420 -1.17798 -0.31001 -1.08158 37 3PX -0.16320 0.06842 0.77981 0.35879 -1.18223 38 3PY -0.50395 0.08996 -0.41929 0.05255 -0.49741 39 3PZ 0.52303 0.35685 -0.33553 0.59420 -0.65633 40 4XX 0.01123 0.00331 0.00214 0.02674 0.00871 41 4YY -0.00160 0.00659 -0.00869 -0.00892 -0.00649 42 4ZZ -0.00131 -0.01042 0.01213 -0.01421 0.00076 43 4XY 0.00399 -0.01217 -0.02430 -0.00902 0.00383 44 4XZ 0.00438 -0.00343 0.00790 0.00115 -0.02045 45 4YZ -0.00479 -0.02211 0.00598 0.00277 0.00412 46 4 C 1S -0.02185 -0.00544 0.04919 0.02140 -0.00738 47 2S -0.02003 0.01932 -0.07038 0.01362 0.02072 48 2PX -0.10439 -0.00856 0.12047 -0.10914 -0.10782 49 2PY -0.02131 -0.00268 -0.06022 -0.10096 -0.11859 50 2PZ 0.01716 0.01944 -0.04242 -0.09362 0.14201 51 3S 0.54105 0.06685 -1.36032 -1.10438 -0.12504 52 3PX -0.43564 -0.03428 0.46213 -0.24715 -0.81715 53 3PY -0.15750 0.09762 -1.03911 -0.93193 -0.86344 54 3PZ 0.15443 -0.05800 -0.21885 -0.23385 0.75600 55 4XX -0.01805 0.00346 -0.01221 -0.02007 -0.00114 56 4YY -0.00102 0.00133 0.00652 0.01261 0.01195 57 4ZZ 0.00696 -0.00291 0.00308 0.01003 -0.00638 58 4XY -0.01639 -0.00175 -0.00353 0.00316 0.00599 59 4XZ 0.00886 -0.00168 0.01576 -0.00057 0.01115 60 4YZ 0.00095 -0.00299 0.00077 0.00080 -0.00241 61 5 H 1S 0.00798 -0.01028 0.04895 0.03231 0.05281 62 2S 0.18587 -0.03759 0.56794 0.06993 -0.32749 63 6 H 1S 0.00798 0.01028 -0.04895 -0.03231 -0.05281 64 2S 0.18588 0.03757 -0.56794 -0.06993 0.32748 65 7 C 1S -0.02600 0.05600 0.04360 0.07629 0.01899 66 2S 0.05497 -0.08256 -0.04228 -0.12021 -0.00610 67 2PX 0.01973 0.01361 -0.16548 0.09747 0.20308 68 2PY 0.06238 0.24734 0.07207 -0.14663 0.17277 69 2PZ 0.07722 -0.16188 -0.13556 -0.18872 0.08361 70 3S 0.34864 -0.83178 -0.88935 -1.11893 -0.38135 71 3PX 0.31887 0.12246 -0.82797 0.20959 0.73732 72 3PY 0.02957 1.02236 0.42580 -0.33119 0.86172 73 3PZ 0.14859 -0.52012 -0.59872 -0.49218 0.22678 74 4XX -0.00664 -0.00574 -0.00263 0.02641 0.00037 75 4YY -0.00141 0.01993 0.00769 -0.00535 0.00981 76 4ZZ 0.00312 -0.01017 0.00326 -0.01238 -0.01031 77 4XY 0.00562 0.00283 -0.00664 -0.00051 -0.00479 78 4XZ -0.00434 -0.00449 0.00734 -0.00907 -0.00832 79 4YZ -0.00543 -0.00502 -0.00097 -0.00060 -0.00103 80 8 H 1S 0.02599 -0.04049 0.02309 -0.01603 -0.01066 81 2S 0.04812 -0.72067 -0.37974 0.09728 0.11675 82 9 C 1S -0.02600 -0.05599 -0.04360 -0.07629 -0.01899 83 2S 0.05498 0.08255 0.04228 0.12021 0.00610 84 2PX 0.01973 -0.01361 0.16549 -0.09747 -0.20308 85 2PY -0.06235 0.24735 0.07208 -0.14663 0.17277 86 2PZ 0.07724 0.16187 0.13555 0.18872 -0.08361 87 3S 0.34871 0.83176 0.88934 1.11893 0.38135 88 3PX 0.31887 -0.12249 0.82797 -0.20960 -0.73732 89 3PY -0.02948 1.02236 0.42582 -0.33119 0.86171 90 3PZ 0.14864 0.52009 0.59871 0.49218 -0.22680 91 4XX -0.00664 0.00574 0.00263 -0.02641 -0.00037 92 4YY -0.00141 -0.01993 -0.00769 0.00535 -0.00981 93 4ZZ 0.00312 0.01017 -0.00326 0.01238 0.01031 94 4XY -0.00562 0.00283 -0.00664 -0.00051 -0.00479 95 4XZ -0.00434 0.00449 -0.00734 0.00907 0.00832 96 4YZ 0.00543 -0.00502 -0.00097 -0.00060 -0.00103 97 10 H 1S 0.02599 0.04049 -0.02309 0.01603 0.01066 98 2S 0.04819 0.72066 0.37974 -0.09728 -0.11675 99 11 H 1S -0.01268 0.02915 -0.03694 -0.03430 -0.03491 100 2S -0.30220 0.01482 -0.12473 0.05002 -0.12204 101 12 H 1S -0.01268 -0.02915 0.03694 0.03430 0.03491 102 2S -0.30220 -0.01478 0.12473 -0.05001 0.12204 103 13 C 1S 0.03106 0.03017 -0.03879 0.00851 -0.02960 104 2S -0.04249 -0.02787 0.01560 -0.02221 -0.00050 105 2PX 0.03073 0.01879 -0.00357 0.04502 0.09743 106 2PY 0.08711 -0.14407 -0.01788 0.10494 -0.08574 107 2PZ -0.02814 0.22466 -0.13716 0.07952 -0.08025 108 3S -0.60811 -0.43737 0.84572 -0.12766 0.79713 109 3PX 0.24215 0.08897 0.00248 0.11836 0.49258 110 3PY 0.25263 -0.69244 0.15837 0.40512 -0.14905 111 3PZ -0.08365 0.81203 -0.80011 0.31193 -0.78657 112 4XX 0.00354 -0.00794 0.00656 0.00178 0.00485 113 4YY 0.00364 0.01158 -0.00085 -0.00651 0.00389 114 4ZZ -0.00265 0.00085 -0.01142 0.00293 -0.01195 115 4XY 0.01385 -0.00155 -0.00397 -0.00293 0.00206 116 4XZ -0.00854 0.00484 -0.00400 -0.00161 0.02359 117 4YZ 0.00966 -0.00646 0.00545 0.00146 0.00123 118 14 H 1S 0.05355 -0.03819 0.03956 0.02261 -0.03953 119 2S 0.61576 -0.46192 0.14888 0.23855 0.30477 120 15 H 1S -0.06374 -0.02293 -0.01604 -0.01005 0.06528 121 2S 0.10002 -0.70578 0.09867 -0.13121 -0.28710 122 16 C 1S 0.03106 -0.03017 0.03879 -0.00851 0.02960 123 2S -0.04248 0.02787 -0.01560 0.02221 0.00050 124 2PX 0.03072 -0.01879 0.00357 -0.04502 -0.09743 125 2PY -0.08713 -0.14407 -0.01788 0.10494 -0.08574 126 2PZ -0.02816 -0.22465 0.13716 -0.07952 0.08025 127 3S -0.60806 0.43744 -0.84572 0.12766 -0.79713 128 3PX 0.24212 -0.08901 -0.00248 -0.11836 -0.49258 129 3PY -0.25272 -0.69243 0.15839 0.40511 -0.14903 130 3PZ -0.08372 -0.81201 0.80011 -0.31193 0.78657 131 4XX 0.00354 0.00793 -0.00656 -0.00178 -0.00485 132 4YY 0.00364 -0.01158 0.00085 0.00651 -0.00389 133 4ZZ -0.00265 -0.00085 0.01142 -0.00293 0.01195 134 4XY -0.01385 -0.00155 -0.00397 -0.00293 0.00206 135 4XZ -0.00854 -0.00484 0.00400 0.00161 -0.02359 136 4YZ -0.00966 -0.00645 0.00545 0.00146 0.00123 137 17 H 1S 0.05355 0.03818 -0.03956 -0.02261 0.03953 138 2S 0.61578 0.46185 -0.14889 -0.23855 -0.30477 139 18 H 1S -0.06374 0.02294 0.01604 0.01005 -0.06528 140 2S 0.10011 0.70577 -0.09867 0.13121 0.28710 141 19 O 1S -0.03296 0.02331 0.00069 0.01552 0.01213 142 2S 0.02137 -0.01415 0.00774 -0.04115 -0.03104 143 2PX -0.14231 0.01056 0.05945 -0.26689 -0.09603 144 2PY 0.17440 -0.08657 -0.04796 0.02858 0.01329 145 2PZ -0.05303 -0.00267 -0.09315 0.12709 0.04365 146 3S 0.58616 -0.43311 -0.05466 -0.13889 -0.22392 147 3PX -0.18639 -0.01433 0.14505 -0.51056 -0.11754 148 3PY 0.37455 -0.22130 -0.10322 0.09588 -0.09857 149 3PZ -0.06402 -0.08372 -0.23804 0.24157 0.12291 150 4XX -0.00948 0.01838 0.00935 0.01048 -0.00610 151 4YY -0.01743 0.00318 -0.00433 -0.00120 -0.00869 152 4ZZ -0.02094 0.01187 0.00210 -0.00697 0.00533 153 4XY 0.00759 0.01085 0.01169 -0.00560 0.00975 154 4XZ -0.01153 -0.00001 -0.00032 0.00076 0.00959 155 4YZ 0.00208 -0.00664 -0.00694 0.00352 -0.01420 156 20 O 1S -0.03297 -0.02330 -0.00069 -0.01552 -0.01213 157 2S 0.02137 0.01415 -0.00774 0.04115 0.03104 158 2PX -0.14231 -0.01055 -0.05945 0.26689 0.09603 159 2PY -0.17441 -0.08656 -0.04796 0.02858 0.01329 160 2PZ -0.05303 0.00268 0.09315 -0.12709 -0.04366 161 3S 0.58619 0.43305 0.05467 0.13889 0.22391 162 3PX -0.18639 0.01435 -0.14504 0.51056 0.11754 163 3PY -0.37457 -0.22127 -0.10322 0.09587 -0.09858 164 3PZ -0.06401 0.08373 0.23804 -0.24158 -0.12291 165 4XX -0.00948 -0.01837 -0.00935 -0.01048 0.00610 166 4YY -0.01743 -0.00318 0.00433 0.00120 0.00869 167 4ZZ -0.02094 -0.01186 -0.00210 0.00697 -0.00533 168 4XY -0.00759 0.01085 0.01169 -0.00560 0.00975 169 4XZ -0.01153 0.00001 0.00032 -0.00076 -0.00959 170 4YZ -0.00208 -0.00664 -0.00694 0.00352 -0.01420 171 21 C 1S 0.04581 0.00000 0.00000 0.00000 0.00000 172 2S -0.07340 0.00000 0.00000 0.00000 0.00000 173 2PX -0.05124 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 -0.04767 -0.02374 0.17807 0.18023 175 2PZ 0.32027 -0.00002 0.00000 0.00000 0.00000 176 3S -0.50071 0.00001 0.00000 0.00000 0.00000 177 3PX -0.22147 0.00000 -0.00001 0.00000 0.00000 178 3PY -0.00002 -0.46222 -0.50958 0.75091 -0.01888 179 3PZ 1.04596 -0.00005 0.00000 0.00000 0.00000 180 4XX -0.00428 0.00000 0.00000 0.00000 0.00000 181 4YY 0.01721 0.00000 0.00000 0.00000 0.00000 182 4ZZ -0.01703 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.01044 0.00488 -0.00246 -0.01077 184 4XZ -0.01695 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 -0.00402 -0.00406 0.01762 0.00893 186 22 H 1S -0.08530 0.00000 0.00000 0.00000 0.00000 187 2S -1.01196 0.00006 0.00000 -0.00001 0.00000 188 23 H 1S -0.01468 0.00000 0.00000 0.00000 0.00000 189 2S 0.41766 -0.00002 -0.00001 0.00000 0.00000 66 67 68 69 70 V V V V V Eigenvalues -- 0.39842 0.42239 0.48767 0.50029 0.51624 1 1 C 1S -0.04684 0.08301 0.01014 -0.00126 -0.00844 2 2S 0.01715 -0.00267 0.28193 -0.02260 -0.14058 3 2PX -0.18858 0.08245 0.15672 -0.08799 -0.09195 4 2PY 0.05250 0.19140 -0.30712 0.24127 0.17223 5 2PZ 0.09126 0.00106 -0.01658 0.15626 -0.03276 6 3S 1.21074 -3.57742 -0.26462 -0.03909 0.10725 7 3PX -1.57065 0.79663 -0.14420 0.12090 0.09475 8 3PY 0.38854 2.68739 0.51505 -0.39453 -0.28375 9 3PZ 0.65267 -0.39390 0.04410 -0.15957 0.08879 10 4XX -0.01022 -0.00732 0.00399 0.03556 -0.00382 11 4YY -0.00589 0.02094 0.06640 -0.02739 -0.03533 12 4ZZ 0.00913 -0.00834 -0.01635 0.00758 0.01359 13 4XY -0.00359 0.00826 0.01751 0.00487 0.00836 14 4XZ 0.00942 0.00442 -0.00830 -0.01388 0.00521 15 4YZ 0.00510 -0.00359 -0.01883 -0.00485 -0.01247 16 2 C 1S 0.05068 -0.07512 -0.01198 0.00879 0.00977 17 2S -0.02139 0.05446 0.01886 -0.02483 0.03049 18 2PX -0.12380 -0.15057 -0.08416 0.11206 -0.00901 19 2PY 0.07556 -0.10562 0.05869 -0.00393 -0.02753 20 2PZ 0.23935 0.08266 0.07495 -0.10413 0.22276 21 3S -1.66897 1.84451 0.01994 -0.08961 -0.32275 22 3PX -0.83535 -0.32960 0.22224 -0.06514 -0.02093 23 3PY 0.90788 -1.38704 -0.24294 0.21475 0.29056 24 3PZ 1.23807 0.18405 -0.14436 0.23570 -0.35985 25 4XX 0.01078 -0.00233 -0.03123 0.00891 -0.02291 26 4YY -0.00388 -0.00399 0.01444 0.02703 0.02532 27 4ZZ -0.00899 0.01005 0.00727 -0.04021 0.00852 28 4XY -0.01004 0.00990 0.02191 -0.01735 -0.02889 29 4XZ -0.00435 -0.00929 -0.00432 -0.02373 -0.02946 30 4YZ 0.01420 -0.01224 -0.02462 0.02227 -0.02641 31 3 C 1S -0.05068 0.07512 -0.01198 0.00879 0.00977 32 2S 0.02139 -0.05445 0.01886 -0.02483 0.03049 33 2PX 0.12380 0.15057 -0.08415 0.11206 -0.00901 34 2PY 0.07556 -0.10562 -0.05869 0.00393 0.02754 35 2PZ -0.23935 -0.08267 0.07495 -0.10414 0.22275 36 3S 1.66897 -1.84450 0.01994 -0.08959 -0.32276 37 3PX 0.83536 0.32959 0.22224 -0.06514 -0.02092 38 3PY 0.90785 -1.38705 0.24293 -0.21474 -0.29058 39 3PZ -1.23809 -0.18402 -0.14436 0.23570 -0.35985 40 4XX -0.01078 0.00233 -0.03123 0.00891 -0.02291 41 4YY 0.00388 0.00399 0.01444 0.02703 0.02532 42 4ZZ 0.00899 -0.01005 0.00727 -0.04021 0.00852 43 4XY -0.01004 0.00990 -0.02191 0.01735 0.02889 44 4XZ 0.00435 0.00929 -0.00432 -0.02374 -0.02946 45 4YZ 0.01420 -0.01224 0.02462 -0.02228 0.02641 46 4 C 1S 0.04684 -0.08301 0.01014 -0.00126 -0.00844 47 2S -0.01715 0.00267 0.28193 -0.02260 -0.14058 48 2PX 0.18859 -0.08245 0.15672 -0.08799 -0.09195 49 2PY 0.05250 0.19140 0.30713 -0.24127 -0.17223 50 2PZ -0.09126 -0.00107 -0.01658 0.15627 -0.03275 51 3S -1.21075 3.57742 -0.26460 -0.03911 0.10727 52 3PX 1.57065 -0.79661 -0.14421 0.12091 0.09475 53 3PY 0.38852 2.68741 -0.51503 0.39451 0.28377 54 3PZ -0.65268 0.39386 0.04410 -0.15958 0.08878 55 4XX 0.01022 0.00732 0.00399 0.03556 -0.00382 56 4YY 0.00589 -0.02094 0.06640 -0.02739 -0.03533 57 4ZZ -0.00913 0.00834 -0.01635 0.00758 0.01359 58 4XY -0.00359 0.00826 -0.01751 -0.00487 -0.00836 59 4XZ -0.00942 -0.00442 -0.00830 -0.01388 0.00521 60 4YZ 0.00510 -0.00359 0.01883 0.00485 0.01247 61 5 H 1S -0.09180 0.04107 0.14642 0.01483 -0.03635 62 2S 0.61790 -0.89278 -0.07193 -0.02156 -0.00289 63 6 H 1S 0.09180 -0.04107 0.14642 0.01483 -0.03635 64 2S -0.61790 0.89278 -0.07193 -0.02157 -0.00289 65 7 C 1S 0.01982 0.05643 0.01435 0.00804 -0.00134 66 2S -0.07943 -0.09752 -0.06830 -0.07886 -0.05550 67 2PX 0.23072 0.04628 0.05745 -0.10258 -0.21016 68 2PY 0.00835 0.02651 -0.04487 0.11903 -0.21655 69 2PZ -0.08618 -0.17069 -0.18814 -0.08141 -0.16527 70 3S 0.15424 -1.19017 0.09574 0.08669 0.17367 71 3PX 1.22986 -0.40378 -0.11634 0.33935 0.29328 72 3PY -0.13728 0.28977 0.09252 -0.10914 0.25675 73 3PZ -0.25394 -0.65441 0.22353 -0.07878 0.35447 74 4XX -0.01112 0.00172 0.00547 -0.01113 -0.02952 75 4YY 0.00184 0.00109 -0.01478 -0.04201 0.03385 76 4ZZ 0.00566 -0.00515 0.02132 0.04142 -0.01719 77 4XY 0.00017 -0.00362 -0.00843 -0.00555 -0.00363 78 4XZ -0.00916 0.00725 -0.00494 -0.00129 -0.01017 79 4YZ 0.00539 0.00107 -0.01929 -0.02072 -0.02660 80 8 H 1S 0.02964 0.01295 0.11562 0.11665 0.05263 81 2S -0.11659 -0.23693 -0.03937 -0.20471 0.06952 82 9 C 1S -0.01982 -0.05643 0.01435 0.00804 -0.00134 83 2S 0.07943 0.09752 -0.06830 -0.07886 -0.05550 84 2PX -0.23072 -0.04628 0.05745 -0.10258 -0.21016 85 2PY 0.00836 0.02651 0.04486 -0.11903 0.21654 86 2PZ 0.08618 0.17069 -0.18813 -0.08141 -0.16527 87 3S -0.15425 1.19016 0.09574 0.08668 0.17368 88 3PX -1.22986 0.40378 -0.11634 0.33935 0.29327 89 3PY -0.13728 0.28979 -0.09252 0.10914 -0.25675 90 3PZ 0.25394 0.65440 0.22353 -0.07878 0.35447 91 4XX 0.01112 -0.00172 0.00547 -0.01113 -0.02952 92 4YY -0.00184 -0.00109 -0.01478 -0.04201 0.03385 93 4ZZ -0.00566 0.00515 0.02132 0.04142 -0.01719 94 4XY 0.00017 -0.00362 0.00843 0.00555 0.00363 95 4XZ 0.00916 -0.00725 -0.00494 -0.00129 -0.01017 96 4YZ 0.00539 0.00107 0.01929 0.02072 0.02660 97 10 H 1S -0.02964 -0.01295 0.11562 0.11665 0.05263 98 2S 0.11660 0.23693 -0.03937 -0.20471 0.06952 99 11 H 1S 0.01622 0.05850 0.04485 0.12457 0.09107 100 2S 0.22473 -0.40553 0.02324 -0.13420 -0.14029 101 12 H 1S -0.01622 -0.05850 0.04485 0.12457 0.09107 102 2S -0.22473 0.40553 0.02324 -0.13420 -0.14028 103 13 C 1S 0.00753 -0.03446 0.00398 -0.00240 -0.00179 104 2S 0.03198 -0.01902 -0.02481 -0.11129 -0.06882 105 2PX -0.00551 -0.03741 0.21534 0.15439 -0.07655 106 2PY -0.13878 0.01002 -0.15914 0.00002 -0.33040 107 2PZ -0.16078 -0.01423 -0.09198 0.23379 -0.02518 108 3S -0.37285 1.16547 -0.04796 0.11850 0.14782 109 3PX -0.11500 -0.10425 -0.24487 -0.17413 0.17061 110 3PY -0.86447 0.35836 0.18050 0.03507 0.43723 111 3PZ -0.22519 -1.03866 0.14656 -0.29224 -0.05491 112 4XX -0.00092 0.02097 0.00442 0.01208 0.01606 113 4YY 0.00647 -0.00079 -0.03335 -0.01757 -0.06892 114 4ZZ -0.00326 -0.02241 0.02075 -0.02879 0.03774 115 4XY -0.00253 0.00009 -0.02751 -0.02425 0.01514 116 4XZ -0.00622 -0.00953 0.03353 0.03966 -0.00047 117 4YZ -0.00477 0.00058 -0.00398 -0.01239 0.01386 118 14 H 1S 0.01944 0.06480 -0.08875 -0.08744 0.07742 119 2S -0.04288 -0.04382 0.04456 -0.01254 0.02633 120 15 H 1S -0.01874 0.01682 0.16003 0.19341 0.01178 121 2S 0.06370 0.25499 -0.09473 -0.07717 -0.04811 122 16 C 1S -0.00753 0.03446 0.00398 -0.00240 -0.00179 123 2S -0.03198 0.01903 -0.02480 -0.11129 -0.06881 124 2PX 0.00551 0.03741 0.21534 0.15438 -0.07655 125 2PY -0.13878 0.01002 0.15914 -0.00002 0.33040 126 2PZ 0.16078 0.01424 -0.09198 0.23379 -0.02518 127 3S 0.37285 -1.16546 -0.04797 0.11851 0.14781 128 3PX 0.11499 0.10425 -0.24487 -0.17413 0.17061 129 3PY -0.86447 0.35838 -0.18050 -0.03508 -0.43723 130 3PZ 0.22521 1.03865 0.14657 -0.29224 -0.05489 131 4XX 0.00092 -0.02097 0.00442 0.01208 0.01606 132 4YY -0.00647 0.00079 -0.03335 -0.01757 -0.06892 133 4ZZ 0.00326 0.02241 0.02075 -0.02879 0.03774 134 4XY -0.00253 0.00009 0.02751 0.02425 -0.01514 135 4XZ 0.00622 0.00953 0.03353 0.03966 -0.00047 136 4YZ -0.00477 0.00058 0.00398 0.01239 -0.01386 137 17 H 1S -0.01944 -0.06480 -0.08875 -0.08744 0.07742 138 2S 0.04288 0.04382 0.04456 -0.01253 0.02633 139 18 H 1S 0.01874 -0.01682 0.16003 0.19341 0.01178 140 2S -0.06370 -0.25499 -0.09473 -0.07717 -0.04811 141 19 O 1S 0.02381 0.01310 -0.00675 -0.00316 -0.00661 142 2S -0.00394 -0.03887 0.11541 0.05259 -0.03881 143 2PX -0.09535 -0.12810 0.03182 -0.09555 -0.03319 144 2PY -0.02094 0.01193 0.02863 0.09905 -0.07186 145 2PZ 0.14305 0.01433 -0.05592 -0.06589 -0.07355 146 3S -0.52592 -0.14397 -0.27655 -0.19733 0.37967 147 3PX -0.35685 -0.17124 -0.09604 0.03078 -0.06953 148 3PY -0.02587 -0.04257 -0.01714 -0.15045 0.24533 149 3PZ 0.25655 -0.02518 -0.03393 -0.07554 -0.08962 150 4XX 0.01091 0.01168 0.01348 0.03632 -0.02178 151 4YY 0.01351 -0.00918 0.01972 -0.03948 0.03414 152 4ZZ 0.02092 -0.00882 0.04222 0.02620 -0.03445 153 4XY 0.00809 0.01131 0.00632 0.01514 -0.00433 154 4XZ -0.00642 0.00545 0.01103 0.01557 -0.02656 155 4YZ 0.00343 -0.01068 0.00330 -0.01444 0.01750 156 20 O 1S -0.02381 -0.01310 -0.00675 -0.00316 -0.00661 157 2S 0.00394 0.03887 0.11541 0.05259 -0.03881 158 2PX 0.09535 0.12810 0.03182 -0.09555 -0.03319 159 2PY -0.02094 0.01193 -0.02863 -0.09905 0.07185 160 2PZ -0.14305 -0.01433 -0.05592 -0.06589 -0.07354 161 3S 0.52592 0.14398 -0.27656 -0.19733 0.37966 162 3PX 0.35685 0.17124 -0.09604 0.03078 -0.06953 163 3PY -0.02588 -0.04257 0.01714 0.15045 -0.24533 164 3PZ -0.25655 0.02518 -0.03393 -0.07555 -0.08962 165 4XX -0.01091 -0.01168 0.01348 0.03632 -0.02178 166 4YY -0.01351 0.00918 0.01972 -0.03948 0.03414 167 4ZZ -0.02092 0.00882 0.04222 0.02620 -0.03445 168 4XY 0.00809 0.01131 -0.00632 -0.01514 0.00433 169 4XZ 0.00642 -0.00544 0.01103 0.01557 -0.02656 170 4YZ 0.00343 -0.01068 -0.00330 0.01444 -0.01750 171 21 C 1S 0.00000 0.00000 0.00616 0.01207 -0.00769 172 2S 0.00000 0.00000 -0.06361 -0.29042 0.20422 173 2PX 0.00000 0.00000 -0.23139 -0.40608 0.09855 174 2PY 0.09005 0.16486 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00479 0.09102 -0.32860 176 3S -0.00001 0.00000 0.17553 0.63435 -0.51734 177 3PX 0.00000 0.00000 0.34266 0.84446 -0.22034 178 3PY 0.30785 -0.06199 0.00001 0.00000 0.00001 179 3PZ 0.00000 0.00000 0.22029 -0.13954 0.78522 180 4XX 0.00000 0.00000 0.03456 0.00424 0.02699 181 4YY 0.00000 0.00000 -0.00359 0.02269 -0.02368 182 4ZZ 0.00000 0.00000 -0.02435 -0.02318 -0.02052 183 4XY -0.00379 -0.00085 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00708 0.01493 -0.00135 185 4YZ -0.00347 0.01528 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 -0.10119 -0.03226 -0.11921 187 2S 0.00000 0.00000 -0.21362 -0.14317 -0.16194 188 23 H 1S 0.00000 0.00000 0.13163 0.11514 0.04264 189 2S 0.00000 0.00000 0.00482 0.15887 0.06796 71 72 73 74 75 V V V V V Eigenvalues -- 0.53863 0.55204 0.55505 0.56420 0.59579 1 1 C 1S 0.00251 0.01503 -0.00707 0.00123 0.00715 2 2S 0.25018 0.01182 0.15977 -0.15548 0.04254 3 2PX -0.04638 0.01899 0.00857 0.16563 0.18900 4 2PY 0.04792 0.00058 0.09132 -0.08788 0.03746 5 2PZ 0.00579 0.01436 0.35819 0.32803 0.23714 6 3S -0.44376 -0.42923 -0.33129 0.23709 -0.07765 7 3PX 0.06007 0.25534 0.11750 -0.07547 -0.21865 8 3PY -0.11971 0.21873 -0.16126 0.14622 -0.03191 9 3PZ -0.05220 -0.15577 -0.31352 -0.32954 -0.20183 10 4XX 0.03088 0.00635 0.00647 -0.01649 0.01641 11 4YY 0.02639 0.00027 0.01138 -0.01045 0.00109 12 4ZZ -0.00541 0.00249 -0.00080 -0.00440 0.00144 13 4XY 0.01190 0.00196 -0.02995 -0.03257 0.04225 14 4XZ -0.02602 -0.00767 -0.00214 0.03197 -0.01973 15 4YZ -0.00141 0.00047 -0.01645 -0.00828 -0.04364 16 2 C 1S -0.00650 -0.01646 0.00412 -0.01189 0.02434 17 2S 0.00210 0.05667 -0.09277 0.14376 -0.20793 18 2PX 0.07075 0.02618 0.22684 -0.24791 0.11389 19 2PY 0.12029 -0.08479 0.09244 -0.17826 0.18749 20 2PZ -0.15630 0.06757 0.10146 -0.02901 -0.07477 21 3S 0.14671 0.16576 0.47909 -0.42873 0.53700 22 3PX 0.02616 0.08337 -0.21099 0.45530 -0.23074 23 3PY -0.30744 -0.09682 -0.42107 0.35718 -0.27470 24 3PZ 0.05623 0.03132 -0.13149 0.17265 0.23653 25 4XX 0.00332 0.00343 0.00473 0.01817 -0.03083 26 4YY 0.02169 -0.00617 -0.04426 -0.02130 0.04677 27 4ZZ -0.02702 0.00073 0.03848 0.01256 -0.01510 28 4XY -0.00578 -0.01085 -0.03225 0.00751 0.00207 29 4XZ -0.01474 0.00031 -0.02207 -0.00972 0.02149 30 4YZ 0.02249 -0.00020 -0.01463 -0.00961 -0.01753 31 3 C 1S -0.00650 0.01646 0.00412 -0.01189 0.02432 32 2S 0.00210 -0.05665 -0.09278 0.14376 -0.20779 33 2PX 0.07075 -0.02622 0.22684 -0.24791 0.11323 34 2PY -0.12029 -0.08478 -0.09246 0.17826 -0.18734 35 2PZ -0.15629 -0.06758 0.10146 -0.02902 -0.07463 36 3S 0.14671 -0.16582 0.47907 -0.42873 0.53635 37 3PX 0.02617 -0.08332 -0.21101 0.45530 -0.22984 38 3PY 0.30744 -0.09687 0.42106 -0.35718 0.27427 39 3PZ 0.05622 -0.03129 -0.13150 0.17265 0.23682 40 4XX 0.00332 -0.00343 0.00473 0.01817 -0.03087 41 4YY 0.02169 0.00617 -0.04426 -0.02130 0.04678 42 4ZZ -0.02702 -0.00073 0.03848 0.01256 -0.01509 43 4XY 0.00578 -0.01085 0.03225 -0.00751 -0.00201 44 4XZ -0.01474 -0.00031 -0.02207 -0.00972 0.02146 45 4YZ -0.02249 -0.00020 0.01463 0.00961 0.01757 46 4 C 1S 0.00251 -0.01503 -0.00707 0.00123 0.00711 47 2S 0.25018 -0.01184 0.15977 -0.15547 0.04261 48 2PX -0.04638 -0.01899 0.00857 0.16563 0.18896 49 2PY -0.04792 0.00059 -0.09131 0.08788 -0.03702 50 2PZ 0.00579 -0.01440 0.35819 0.32803 0.23731 51 3S -0.44376 0.42926 -0.33123 0.23708 -0.07785 52 3PX 0.06007 -0.25534 0.11748 -0.07546 -0.21798 53 3PY 0.11971 0.21872 0.16128 -0.14622 0.03146 54 3PZ -0.05221 0.15580 -0.31351 -0.32954 -0.20214 55 4XX 0.03088 -0.00635 0.00647 -0.01648 0.01642 56 4YY 0.02639 -0.00027 0.01138 -0.01045 0.00096 57 4ZZ -0.00541 -0.00249 -0.00080 -0.00440 0.00148 58 4XY -0.01190 0.00195 0.02995 0.03257 -0.04226 59 4XZ -0.02602 0.00767 -0.00214 0.03197 -0.01967 60 4YZ 0.00141 0.00046 0.01645 0.00828 0.04365 61 5 H 1S 0.13871 0.02515 -0.03389 -0.20367 0.26477 62 2S 0.00815 -0.18044 0.04556 -0.01306 -0.11773 63 6 H 1S 0.13870 -0.02515 -0.03389 -0.20366 0.26451 64 2S 0.00815 0.18044 0.04558 -0.01305 -0.11805 65 7 C 1S -0.00123 0.02892 -0.00153 -0.00659 -0.01865 66 2S -0.06114 -0.10599 0.05507 0.00137 0.17376 67 2PX 0.11822 -0.00894 0.03970 -0.32172 -0.11719 68 2PY -0.07819 0.23209 -0.25290 0.13545 0.26519 69 2PZ -0.09884 -0.05478 -0.02190 -0.02850 0.20441 70 3S 0.02829 -0.15541 -0.06647 0.18001 -0.41718 71 3PX -0.26449 0.29762 -0.11392 0.46562 0.02055 72 3PY 0.00974 -0.05794 0.45240 -0.21085 -0.29731 73 3PZ 0.26650 -0.04636 -0.03201 0.09005 -0.27949 74 4XX -0.01741 -0.00411 -0.00917 0.00917 -0.00356 75 4YY 0.00719 0.01616 0.06031 -0.02087 -0.00123 76 4ZZ -0.00437 -0.00574 -0.03633 0.00120 -0.00224 77 4XY -0.02691 0.01646 -0.00670 0.04953 -0.02219 78 4XZ 0.00743 -0.01006 -0.04507 0.02925 -0.00925 79 4YZ -0.01377 -0.00815 -0.00125 0.03003 -0.01185 80 8 H 1S 0.12427 0.03043 -0.09404 -0.09976 -0.04257 81 2S 0.14486 -0.03773 -0.02075 0.08255 -0.01094 82 9 C 1S -0.00123 -0.02892 -0.00154 -0.00659 -0.01863 83 2S -0.06114 0.10599 0.05508 0.00136 0.17370 84 2PX 0.11822 0.00893 0.03971 -0.32171 -0.11819 85 2PY 0.07819 0.23206 0.25293 -0.13546 -0.26572 86 2PZ -0.09884 0.05479 -0.02190 -0.02851 0.20447 87 3S 0.02830 0.15542 -0.06647 0.18002 -0.41627 88 3PX -0.26449 -0.29760 -0.11394 0.46560 0.02334 89 3PY -0.00974 -0.05788 -0.45241 0.21085 0.29853 90 3PZ 0.26650 0.04636 -0.03200 0.09006 -0.27931 91 4XX -0.01741 0.00411 -0.00917 0.00917 -0.00361 92 4YY 0.00719 -0.01617 0.06031 -0.02087 -0.00117 93 4ZZ -0.00437 0.00574 -0.03633 0.00120 -0.00227 94 4XY 0.02691 0.01646 0.00670 -0.04953 0.02217 95 4XZ 0.00743 0.01007 -0.04507 0.02925 -0.00919 96 4YZ 0.01378 -0.00815 0.00125 -0.03003 0.01183 97 10 H 1S 0.12427 -0.03042 -0.09405 -0.09976 -0.04254 98 2S 0.14486 0.03773 -0.02075 0.08255 -0.01054 99 11 H 1S 0.05226 0.02803 -0.12952 -0.13079 0.27314 100 2S 0.00726 -0.09923 0.23931 -0.00977 -0.07329 101 12 H 1S 0.05226 -0.02802 -0.12952 -0.13080 0.27310 102 2S 0.00726 0.09921 0.23933 -0.00977 -0.07318 103 13 C 1S 0.00826 -0.00624 -0.00350 0.00114 -0.00619 104 2S 0.02073 0.02024 0.10307 -0.02396 0.07302 105 2PX 0.04489 0.05213 0.03601 0.09341 -0.05490 106 2PY 0.28557 0.06170 0.08730 0.07846 -0.16335 107 2PZ 0.03593 -0.10473 -0.33377 0.01872 -0.21062 108 3S 0.01373 -0.02801 -0.09604 0.05701 -0.41457 109 3PX -0.03173 0.11731 -0.02667 -0.13268 0.08300 110 3PY -0.44021 -0.02398 -0.18145 -0.01659 0.25216 111 3PZ -0.02731 -0.10455 0.45382 -0.09436 0.25260 112 4XX -0.01221 0.01229 -0.03433 -0.02178 0.01194 113 4YY 0.05212 -0.00633 0.03791 0.00530 -0.01437 114 4ZZ -0.02431 -0.01221 0.01199 0.01212 -0.00970 115 4XY -0.00524 0.00235 -0.01746 -0.02177 0.00669 116 4XZ 0.02144 -0.00495 0.02299 0.02304 -0.01219 117 4YZ -0.02844 -0.00083 0.00746 0.01813 -0.05309 118 14 H 1S -0.04384 0.05571 -0.19529 -0.10943 0.11283 119 2S 0.06303 0.19489 0.05497 0.13516 0.00450 120 15 H 1S 0.07135 -0.01543 0.01354 0.04121 0.05476 121 2S -0.05142 -0.01597 -0.04874 -0.01257 0.01859 122 16 C 1S 0.00826 0.00624 -0.00350 0.00114 -0.00621 123 2S 0.02073 -0.02025 0.10307 -0.02396 0.07310 124 2PX 0.04489 -0.05213 0.03601 0.09341 -0.05486 125 2PY -0.28557 0.06170 -0.08730 -0.07847 0.16332 126 2PZ 0.03593 0.10477 -0.33375 0.01871 -0.21054 127 3S 0.01373 0.02803 -0.09604 0.05701 -0.41468 128 3PX -0.03173 -0.11731 -0.02669 -0.13268 0.08262 129 3PY 0.44021 -0.02399 0.18146 0.01660 -0.25206 130 3PZ -0.02732 0.10450 0.45383 -0.09434 0.25213 131 4XX -0.01221 -0.01229 -0.03433 -0.02178 0.01197 132 4YY 0.05212 0.00632 0.03791 0.00530 -0.01437 133 4ZZ -0.02431 0.01221 0.01199 0.01212 -0.00974 134 4XY 0.00524 0.00234 0.01746 0.02177 -0.00668 135 4XZ 0.02144 0.00494 0.02299 0.02304 -0.01217 136 4YZ 0.02844 -0.00083 -0.00746 -0.01813 0.05309 137 17 H 1S -0.04384 -0.05569 -0.19530 -0.10943 0.11276 138 2S 0.06304 -0.19489 0.05495 0.13516 0.00425 139 18 H 1S 0.07135 0.01543 0.01354 0.04121 0.05491 140 2S -0.05143 0.01597 -0.04874 -0.01258 0.01891 141 19 O 1S -0.00634 0.00757 -0.00010 0.00099 0.01185 142 2S -0.09628 -0.10962 0.01827 -0.13012 -0.06107 143 2PX 0.03429 0.01163 -0.00695 -0.08245 -0.02232 144 2PY -0.09166 -0.23165 0.12352 -0.15268 -0.10401 145 2PZ -0.12591 -0.04967 0.01025 -0.05656 0.06153 146 3S 0.55201 0.48981 -0.15822 0.52455 0.16424 147 3PX -0.06804 -0.23017 -0.04164 0.05174 0.04451 148 3PY 0.27928 0.10730 0.01125 0.13407 0.01073 149 3PZ -0.00942 0.20489 0.02902 -0.03857 0.00528 150 4XX -0.05845 -0.01874 -0.00333 -0.02008 0.03055 151 4YY 0.03855 0.00757 -0.00240 -0.01088 -0.01099 152 4ZZ -0.04821 -0.01883 0.00002 -0.04133 -0.01497 153 4XY -0.02531 -0.05625 -0.00403 0.00681 -0.00348 154 4XZ -0.00597 -0.03313 0.00955 -0.03707 -0.02764 155 4YZ 0.02686 0.05480 -0.00305 0.00347 0.00523 156 20 O 1S -0.00634 -0.00757 -0.00010 0.00099 0.01187 157 2S -0.09628 0.10962 0.01828 -0.13012 -0.06114 158 2PX 0.03429 -0.01163 -0.00695 -0.08245 -0.02220 159 2PY 0.09167 -0.23163 -0.12354 0.15268 0.10371 160 2PZ -0.12591 0.04967 0.01026 -0.05656 0.06146 161 3S 0.55201 -0.48978 -0.15829 0.52458 0.16326 162 3PX -0.06805 0.23017 -0.04162 0.05174 0.04418 163 3PY -0.27928 0.10730 -0.01123 -0.13407 -0.01059 164 3PZ -0.00942 -0.20489 0.02900 -0.03857 0.00558 165 4XX -0.05845 0.01873 -0.00333 -0.02008 0.03043 166 4YY 0.03855 -0.00757 -0.00240 -0.01088 -0.01098 167 4ZZ -0.04821 0.01883 0.00002 -0.04133 -0.01498 168 4XY 0.02531 -0.05625 0.00402 -0.00681 0.00351 169 4XZ -0.00597 0.03313 0.00956 -0.03707 -0.02752 170 4YZ -0.02686 0.05480 0.00306 -0.00347 -0.00526 171 21 C 1S -0.01330 0.00000 0.00823 -0.02082 -0.01824 172 2S 0.31279 0.00001 -0.06101 0.15871 0.10926 173 2PX 0.33910 0.00001 -0.06866 0.13996 0.15246 174 2PY 0.00000 -0.90647 -0.00006 0.00001 -0.00005 175 2PZ -0.48132 -0.00001 0.13429 -0.22079 -0.02551 176 3S -0.68206 -0.00001 0.01195 -0.19532 -0.06262 177 3PX -0.93453 -0.00001 0.15449 -0.21164 -0.17282 178 3PY 0.00000 1.56833 0.00009 -0.00002 0.00000 179 3PZ 1.24885 0.00002 -0.20508 0.51815 -0.05849 180 4XX 0.03410 0.00000 -0.01681 0.01885 -0.03225 181 4YY -0.05158 0.00000 0.02049 -0.02054 0.00469 182 4ZZ -0.01133 0.00000 0.00648 -0.02593 0.00831 183 4XY 0.00000 0.05827 0.00000 0.00000 0.00003 184 4XZ -0.02515 0.00000 -0.00749 0.01498 0.00871 185 4YZ 0.00000 -0.05602 0.00000 0.00000 -0.00001 186 22 H 1S -0.20129 -0.00001 0.05581 -0.13452 0.02503 187 2S -0.30935 0.00000 0.01255 -0.18340 0.03658 188 23 H 1S -0.03579 0.00000 -0.02366 0.03722 -0.11822 189 2S -0.17453 -0.00001 0.10332 -0.02482 0.03574 76 77 78 79 80 V V V V V Eigenvalues -- 0.59598 0.61127 0.62251 0.63524 0.64067 1 1 C 1S -0.02261 -0.00194 -0.00978 0.00474 0.03030 2 2S 0.03444 0.01528 0.11459 0.05746 -0.00349 3 2PX -0.01035 -0.16700 -0.33064 0.00344 0.15430 4 2PY -0.22112 0.01857 0.09666 0.18831 -0.15431 5 2PZ 0.08794 -0.34517 -0.20243 0.20910 -0.17634 6 3S -0.10034 0.21194 -0.37655 -0.16980 0.24953 7 3PX 0.32736 0.08932 0.60721 -0.14772 -0.24711 8 3PY 0.22740 -0.24419 -0.11135 0.00334 0.22061 9 3PZ -0.15662 0.40983 0.17657 -0.11502 0.37686 10 4XX 0.00577 0.01685 0.03437 -0.00198 0.06870 11 4YY -0.06263 0.00674 0.00756 0.04641 0.00453 12 4ZZ 0.02137 -0.01396 -0.03898 -0.02119 -0.03209 13 4XY 0.00455 -0.00201 0.02639 -0.00876 0.00767 14 4XZ 0.03154 0.00524 0.05728 0.00426 -0.02175 15 4YZ -0.00606 -0.00951 0.01435 0.00540 0.00288 16 2 C 1S -0.00857 0.00740 0.01701 0.01751 -0.03032 17 2S 0.07006 0.04006 -0.16988 -0.21727 0.23066 18 2PX -0.33587 -0.20409 -0.18628 0.16055 0.20517 19 2PY -0.08037 -0.04980 0.12029 0.20485 -0.09861 20 2PZ 0.07309 -0.37730 -0.13884 -0.14244 0.00481 21 3S -0.33305 -0.27438 0.68946 0.96410 -0.80443 22 3PX 0.45834 0.36933 0.32346 -0.43886 -0.48923 23 3PY 0.22418 0.31076 -0.41337 -0.66222 0.17215 24 3PZ 0.14638 0.28186 0.10554 0.58267 -0.01615 25 4XX -0.01752 0.00269 -0.01518 -0.00663 -0.04166 26 4YY 0.00732 0.00565 -0.01982 -0.01401 0.02586 27 4ZZ 0.00519 -0.00501 0.04405 0.03178 0.00123 28 4XY -0.02808 0.01027 0.00257 -0.00497 -0.01794 29 4XZ -0.01316 -0.00025 -0.03583 -0.01473 -0.00589 30 4YZ -0.02400 0.02109 0.00456 -0.04388 0.00217 31 3 C 1S 0.00862 -0.00740 0.01701 -0.01750 -0.03032 32 2S -0.07047 -0.04006 -0.16988 0.21725 0.23067 33 2PX 0.33611 0.20408 -0.18629 -0.16057 0.20517 34 2PY -0.08074 -0.04980 -0.12029 0.20484 0.09862 35 2PZ -0.07323 0.37730 -0.13884 0.14243 0.00482 36 3S 0.33413 0.27438 0.68945 -0.96403 -0.80449 37 3PX -0.45882 -0.36932 0.32346 0.43889 -0.48922 38 3PY 0.22473 0.31076 0.41337 -0.66220 -0.17219 39 3PZ -0.14592 -0.28186 0.10555 -0.58265 -0.01619 40 4XX 0.01746 -0.00269 -0.01518 0.00664 -0.04166 41 4YY -0.00723 -0.00565 -0.01982 0.01401 0.02586 42 4ZZ -0.00521 0.00501 0.04405 -0.03178 0.00122 43 4XY -0.02809 0.01027 -0.00257 -0.00497 0.01794 44 4XZ 0.01320 0.00025 -0.03583 0.01473 -0.00589 45 4YZ -0.02397 0.02109 -0.00455 -0.04388 -0.00217 46 4 C 1S 0.02262 0.00194 -0.00978 -0.00474 0.03030 47 2S -0.03435 -0.01529 0.11459 -0.05745 -0.00350 48 2PX 0.01072 0.16700 -0.33062 -0.00345 0.15430 49 2PY -0.22119 0.01857 -0.09667 0.18830 0.15431 50 2PZ -0.08748 0.34518 -0.20242 -0.20910 -0.17636 51 3S 0.10019 -0.21194 -0.37655 0.16977 0.24953 52 3PX -0.32778 -0.08932 0.60717 0.14775 -0.24710 53 3PY 0.22747 -0.24420 0.11135 0.00336 -0.22061 54 3PZ 0.15624 -0.40984 0.17657 0.11500 0.37688 55 4XX -0.00573 -0.01685 0.03437 0.00198 0.06870 56 4YY 0.06263 -0.00674 0.00756 -0.04641 0.00453 57 4ZZ -0.02136 0.01396 -0.03898 0.02119 -0.03209 58 4XY 0.00447 -0.00201 -0.02639 -0.00876 -0.00768 59 4XZ -0.03158 -0.00524 0.05729 -0.00426 -0.02175 60 4YZ -0.00598 -0.00950 -0.01435 0.00541 -0.00288 61 5 H 1S -0.13069 0.00690 -0.06509 0.06923 0.24725 62 2S -0.16008 0.07590 -0.12401 0.10398 -0.03355 63 6 H 1S 0.13122 -0.00690 -0.06509 -0.06924 0.24725 64 2S 0.15985 -0.07591 -0.12400 -0.10398 -0.03356 65 7 C 1S 0.00974 0.01768 -0.00175 -0.00889 0.01290 66 2S -0.03428 -0.36279 0.10934 0.09842 0.09541 67 2PX -0.50768 0.13298 -0.16000 -0.02116 -0.46547 68 2PY 0.26967 0.35348 0.12094 0.15913 -0.13656 69 2PZ 0.02837 -0.01148 0.07305 0.11123 0.00687 70 3S 0.45210 1.65447 -0.36932 -0.31443 -0.35446 71 3PX 1.40543 -0.43534 0.39095 0.27569 0.81218 72 3PY -0.61164 -1.09642 -0.25588 -0.41432 0.11109 73 3PZ 0.09619 0.37826 -0.03682 -0.21508 -0.05113 74 4XX -0.02729 0.00540 -0.02396 -0.02738 -0.01481 75 4YY 0.02687 0.03006 -0.01316 0.01759 0.02917 76 4ZZ -0.01353 -0.01997 0.01938 -0.00870 -0.00855 77 4XY 0.01024 -0.00369 0.02636 0.00718 0.03187 78 4XZ 0.03285 0.02664 0.00491 -0.03049 -0.01597 79 4YZ 0.00603 0.00917 -0.01559 -0.00001 -0.02572 80 8 H 1S 0.01193 0.11437 0.14027 0.03912 0.08827 81 2S 0.20410 0.25750 0.09247 0.13451 0.02163 82 9 C 1S -0.00978 -0.01768 -0.00175 0.00889 0.01290 83 2S 0.03463 0.36279 0.10933 -0.09842 0.09541 84 2PX 0.50745 -0.13298 -0.16001 0.02118 -0.46547 85 2PY 0.26914 0.35348 -0.12096 0.15912 0.13657 86 2PZ -0.02796 0.01147 0.07306 -0.11123 0.00686 87 3S -0.45295 -1.65447 -0.36930 0.31443 -0.35446 88 3PX -1.40539 0.43535 0.39099 -0.27572 0.81219 89 3PY -0.61103 -1.09642 0.25592 -0.41431 -0.11111 90 3PZ -0.09675 -0.37824 -0.03682 0.21509 -0.05112 91 4XX 0.02728 -0.00540 -0.02396 0.02738 -0.01481 92 4YY -0.02687 -0.03006 -0.01315 -0.01759 0.02917 93 4ZZ 0.01353 0.01997 0.01938 0.00870 -0.00855 94 4XY 0.01029 -0.00369 -0.02636 0.00718 -0.03187 95 4XZ -0.03287 -0.02664 0.00491 0.03049 -0.01596 96 4YZ 0.00605 0.00917 0.01559 -0.00001 0.02572 97 10 H 1S -0.01202 -0.11437 0.14027 -0.03912 0.08828 98 2S -0.20412 -0.25750 0.09249 -0.13451 0.02163 99 11 H 1S -0.01710 -0.02880 0.02950 -0.04055 -0.03244 100 2S 0.05528 0.07653 0.19683 -0.22419 -0.07316 101 12 H 1S 0.01764 0.02880 0.02950 0.04055 -0.03244 102 2S -0.05542 -0.07654 0.19682 0.22420 -0.07315 103 13 C 1S -0.00959 0.01750 -0.01425 0.02938 0.00962 104 2S 0.04139 -0.16453 0.10701 -0.36410 -0.03508 105 2PX 0.01616 -0.03367 0.15736 -0.02630 -0.05506 106 2PY 0.01685 -0.20691 -0.01000 -0.35763 0.23065 107 2PZ 0.03915 -0.08827 -0.37640 0.43963 0.08168 108 3S -0.06176 0.41589 -0.02757 1.35003 0.31505 109 3PX -0.18923 0.02632 -0.26573 0.07998 0.12093 110 3PY -0.04981 0.41970 -0.18604 0.91629 -0.38520 111 3PZ -0.23695 0.30163 0.70324 -1.44910 -0.07346 112 4XX 0.01898 -0.04454 -0.02873 -0.00966 -0.02939 113 4YY -0.00182 0.01975 0.03810 0.02875 0.03380 114 4ZZ -0.02137 0.01755 0.00032 -0.01421 0.01339 115 4XY -0.00332 0.00094 -0.01065 -0.00027 0.01553 116 4XZ 0.00790 -0.00371 0.01072 -0.01206 -0.01601 117 4YZ 0.00209 0.00932 -0.01998 0.00867 0.00824 118 14 H 1S -0.03334 -0.03754 -0.18736 0.18266 -0.00424 119 2S -0.12721 0.03489 -0.17225 0.29731 -0.06769 120 15 H 1S 0.07466 0.03030 -0.09934 0.07706 -0.07871 121 2S 0.15832 0.09304 -0.16984 0.31946 -0.01044 122 16 C 1S 0.00958 -0.01750 -0.01425 -0.02938 0.00962 123 2S -0.04124 0.16453 0.10700 0.36410 -0.03506 124 2PX -0.01626 0.03367 0.15736 0.02631 -0.05506 125 2PY 0.01718 -0.20691 0.00999 -0.35762 -0.23068 126 2PZ -0.03958 0.08827 -0.37639 -0.43964 0.08166 127 3S 0.06094 -0.41589 -0.02754 -1.35005 0.31496 128 3PX 0.18940 -0.02632 -0.26572 -0.07998 0.12093 129 3PY -0.05031 0.41969 0.18603 0.91630 0.38527 130 3PZ 0.23748 -0.30164 0.70318 1.44911 -0.07340 131 4XX -0.01895 0.04454 -0.02873 0.00966 -0.02939 132 4YY 0.00179 -0.01975 0.03810 -0.02875 0.03380 133 4ZZ 0.02135 -0.01755 0.00032 0.01421 0.01339 134 4XY -0.00333 0.00094 0.01065 -0.00027 -0.01553 135 4XZ -0.00792 0.00371 0.01072 0.01206 -0.01601 136 4YZ 0.00219 0.00932 0.01998 0.00867 -0.00824 137 17 H 1S 0.03356 0.03754 -0.18735 -0.18266 -0.00425 138 2S 0.12721 -0.03488 -0.17224 -0.29731 -0.06771 139 18 H 1S -0.07456 -0.03029 -0.09933 -0.07706 -0.07872 140 2S -0.15828 -0.09304 -0.16983 -0.31946 -0.01046 141 19 O 1S 0.00922 -0.00096 -0.00591 0.00311 -0.00261 142 2S -0.03706 -0.07262 0.04632 -0.01909 -0.00598 143 2PX 0.05792 -0.06495 -0.04334 0.01649 -0.10304 144 2PY 0.15461 -0.00895 -0.12031 0.02197 -0.02923 145 2PZ -0.03903 0.00790 0.00252 -0.00029 -0.00406 146 3S -0.49364 0.38578 0.15079 -0.13262 0.22189 147 3PX -0.16680 0.12357 0.12758 -0.11702 0.13935 148 3PY -0.06880 0.12839 0.03047 0.00383 0.04294 149 3PZ 0.15139 -0.04234 -0.07503 0.07258 -0.09316 150 4XX -0.06003 -0.00071 0.04544 -0.04070 0.04408 151 4YY 0.00472 -0.00604 0.00612 0.00469 -0.01184 152 4ZZ -0.00794 -0.03404 0.00418 0.01125 -0.02035 153 4XY -0.01335 0.02758 0.01589 -0.00708 0.01388 154 4XZ 0.06295 -0.01285 -0.01940 0.00817 -0.02558 155 4YZ 0.01076 -0.01419 0.00153 0.00707 -0.01255 156 20 O 1S -0.00920 0.00096 -0.00591 -0.00311 -0.00261 157 2S 0.03694 0.07262 0.04631 0.01910 -0.00598 158 2PX -0.05796 0.06495 -0.04334 -0.01648 -0.10304 159 2PY 0.15481 -0.00895 0.12030 0.02197 0.02922 160 2PZ 0.03915 -0.00790 0.00252 0.00029 -0.00405 161 3S 0.49397 -0.38578 0.15079 0.13261 0.22187 162 3PX 0.16689 -0.12357 0.12757 0.11702 0.13934 163 3PY -0.06883 0.12838 -0.03048 0.00384 -0.04293 164 3PZ -0.15139 0.04234 -0.07502 -0.07258 -0.09316 165 4XX 0.06009 0.00071 0.04544 0.04070 0.04408 166 4YY -0.00475 0.00604 0.00612 -0.00469 -0.01184 167 4ZZ 0.00791 0.03404 0.00418 -0.01125 -0.02035 168 4XY -0.01334 0.02758 -0.01589 -0.00708 -0.01388 169 4XZ -0.06300 0.01285 -0.01940 -0.00817 -0.02558 170 4YZ 0.01075 -0.01419 -0.00153 0.00707 0.01255 171 21 C 1S -0.00002 0.00000 -0.00369 0.00000 0.00084 172 2S 0.00011 0.00000 0.07295 0.00000 -0.00496 173 2PX 0.00015 0.00000 -0.03061 0.00000 -0.08361 174 2PY 0.05265 0.05720 0.00000 -0.06980 -0.00001 175 2PZ -0.00003 0.00000 -0.01148 0.00000 0.01312 176 3S -0.00006 0.00000 -0.06383 0.00000 -0.02755 177 3PX -0.00016 0.00000 0.25974 0.00000 0.51403 178 3PY 0.00189 -0.06902 -0.00001 0.22275 0.00001 179 3PZ -0.00006 0.00000 -0.13495 0.00001 -0.42050 180 4XX -0.00003 0.00000 0.00525 0.00000 -0.03484 181 4YY 0.00000 0.00000 -0.00321 0.00000 0.01230 182 4ZZ 0.00001 0.00000 0.00420 0.00000 0.02835 183 4XY -0.03363 0.01350 0.00000 -0.01740 0.00000 184 4XZ 0.00001 0.00000 0.02912 0.00000 0.03737 185 4YZ 0.01520 0.00220 0.00000 -0.00854 0.00000 186 22 H 1S 0.00002 0.00000 0.08196 0.00000 0.24727 187 2S 0.00004 0.00000 0.04504 0.00000 0.12122 188 23 H 1S -0.00012 0.00000 0.08114 0.00000 0.01918 189 2S 0.00004 0.00000 0.11042 0.00000 0.30376 81 82 83 84 85 V V V V V Eigenvalues -- 0.66716 0.67521 0.67865 0.71088 0.71142 1 1 C 1S -0.00771 -0.04427 -0.03737 0.00160 0.03403 2 2S 0.06466 -0.01729 0.25042 -0.02584 -0.06404 3 2PX -0.02581 -0.06993 -0.22595 0.12847 -0.29098 4 2PY 0.11321 -0.15879 0.04868 0.01800 0.15267 5 2PZ 0.18324 -0.25000 0.00322 0.04923 -0.46724 6 3S -0.80701 0.14133 -0.44905 0.22189 -0.11797 7 3PX 0.35068 0.06832 0.49103 -0.52670 0.50606 8 3PY -0.28478 -0.13444 -0.44730 -0.08616 0.43844 9 3PZ -0.47129 0.41735 -0.05611 -0.14625 1.14170 10 4XX -0.03440 -0.02691 -0.02246 0.00022 0.03230 11 4YY -0.00616 -0.04496 0.00434 -0.01045 0.03425 12 4ZZ 0.02812 0.00934 0.01712 0.01683 -0.03631 13 4XY 0.05765 -0.00084 0.00537 -0.01134 -0.00762 14 4XZ 0.00792 0.04668 0.03176 -0.03180 -0.00549 15 4YZ -0.04208 -0.00622 -0.00523 0.00641 -0.01083 16 2 C 1S -0.00854 -0.00605 0.02771 0.00369 -0.00442 17 2S -0.00231 -0.06394 -0.23204 0.07619 0.00576 18 2PX -0.48170 -0.25892 -0.20451 -0.12718 0.23820 19 2PY 0.18491 0.19310 0.15974 -0.06397 -0.04591 20 2PZ 0.10575 0.08625 0.16748 -0.60598 0.08014 21 3S 0.01081 0.26203 1.38567 -0.37227 0.00336 22 3PX 1.30610 0.42048 0.31158 0.38045 -0.91069 23 3PY -0.64518 -0.59699 -0.53351 0.28158 -0.01853 24 3PZ -0.23505 -0.08993 -0.44478 1.64161 0.03173 25 4XX -0.01767 -0.02796 0.00787 -0.00993 -0.01970 26 4YY 0.04887 -0.00920 -0.00597 -0.01545 -0.00054 27 4ZZ -0.04015 0.03514 0.02346 0.03183 0.01857 28 4XY -0.01674 0.00296 0.00189 -0.02113 -0.00915 29 4XZ -0.00982 0.01801 -0.00135 0.01558 -0.02381 30 4YZ 0.00230 -0.00784 0.00110 -0.00088 -0.00566 31 3 C 1S -0.00854 0.00605 -0.02771 0.00369 0.00442 32 2S -0.00231 0.06394 0.23204 0.07619 -0.00571 33 2PX -0.48168 0.25894 0.20451 -0.12703 -0.23827 34 2PY -0.18490 0.19310 0.15974 0.06398 -0.04587 35 2PZ 0.10574 -0.08626 -0.16749 -0.60593 -0.08051 36 3S 0.01082 -0.26202 -1.38567 -0.37223 -0.00358 37 3PX 1.30608 -0.42055 -0.31159 0.37988 0.91089 38 3PY 0.64517 -0.59701 -0.53350 -0.28151 -0.01869 39 3PZ -0.23505 0.08994 0.44479 1.64162 -0.03072 40 4XX -0.01767 0.02796 -0.00787 -0.00994 0.01970 41 4YY 0.04887 0.00920 0.00597 -0.01545 0.00053 42 4ZZ -0.04015 -0.03514 -0.02346 0.03184 -0.01855 43 4XY 0.01674 0.00296 0.00189 0.02114 -0.00913 44 4XZ -0.00982 -0.01801 0.00135 0.01556 0.02382 45 4YZ -0.00231 -0.00785 0.00110 0.00088 -0.00566 46 4 C 1S -0.00770 0.04427 0.03737 0.00162 -0.03403 47 2S 0.06466 0.01729 -0.25042 -0.02588 0.06403 48 2PX -0.02582 0.06993 0.22596 0.12829 0.29106 49 2PY -0.11322 -0.15878 0.04868 -0.01808 0.15268 50 2PZ 0.18325 0.25000 -0.00323 0.04895 0.46727 51 3S -0.80703 -0.14129 0.44907 0.22179 0.11812 52 3PX 0.35070 -0.06833 -0.49103 -0.52636 -0.50638 53 3PY 0.28475 -0.13446 -0.44731 0.08587 0.43845 54 3PZ -0.47131 -0.41734 0.05613 -0.14557 -1.14181 55 4XX -0.03440 0.02691 0.02246 0.00024 -0.03230 56 4YY -0.00615 0.04496 -0.00434 -0.01043 -0.03426 57 4ZZ 0.02812 -0.00934 -0.01712 0.01680 0.03632 58 4XY -0.05765 -0.00084 0.00536 0.01134 -0.00761 59 4XZ 0.00792 -0.04668 -0.03176 -0.03180 0.00546 60 4YZ 0.04208 -0.00622 -0.00523 -0.00640 -0.01083 61 5 H 1S 0.04523 -0.17045 -0.07828 0.09503 0.13937 62 2S -0.19643 0.20965 0.14700 0.17033 -0.18573 63 6 H 1S 0.04524 0.17045 0.07828 0.09512 -0.13931 64 2S -0.19645 -0.20964 -0.14700 0.17020 0.18583 65 7 C 1S 0.01392 -0.01366 -0.00950 0.01156 0.01186 66 2S -0.01915 0.08941 0.01282 -0.09641 0.11120 67 2PX -0.07042 0.01219 0.28417 -0.01640 -0.20746 68 2PY -0.23523 -0.35549 0.16378 -0.23133 -0.13730 69 2PZ -0.09971 -0.05608 0.10151 -0.05164 0.14580 70 3S 0.69418 -0.57799 0.23173 1.00538 -1.14057 71 3PX 0.00849 -0.27728 -1.04125 0.32483 1.15528 72 3PY 0.66827 1.16522 -0.48176 0.58707 0.21016 73 3PZ 0.42290 0.14741 -0.04495 0.17168 -0.72429 74 4XX 0.02429 0.04291 -0.00743 0.04059 -0.04871 75 4YY 0.02699 -0.02921 0.01660 0.01936 -0.01032 76 4ZZ -0.00255 -0.01889 0.00150 -0.02309 0.01674 77 4XY 0.00243 0.01390 -0.00907 0.03405 0.00152 78 4XZ 0.01661 -0.00623 -0.01371 0.02098 -0.01579 79 4YZ -0.02795 0.00549 0.00174 0.01372 -0.01185 80 8 H 1S 0.13599 -0.17650 0.02043 0.00559 0.14310 81 2S -0.04055 -0.01457 0.04369 -0.00399 -0.23522 82 9 C 1S 0.01392 0.01366 0.00950 0.01156 -0.01186 83 2S -0.01916 -0.08941 -0.01282 -0.09634 -0.11125 84 2PX -0.07041 -0.01217 -0.28417 -0.01653 0.20744 85 2PY 0.23521 -0.35550 0.16377 0.23141 -0.13716 86 2PZ -0.09971 0.05609 -0.10152 -0.05155 -0.14583 87 3S 0.69419 0.57796 -0.23174 1.00467 1.14115 88 3PX 0.00848 0.27726 1.04125 0.32552 -1.15508 89 3PY -0.66822 1.16525 -0.48175 -0.58719 0.20982 90 3PZ 0.42289 -0.14744 0.04495 0.17123 0.72437 91 4XX 0.02429 -0.04291 0.00743 0.04056 0.04873 92 4YY 0.02699 0.02921 -0.01660 0.01935 0.01033 93 4ZZ -0.00255 0.01889 -0.00150 -0.02308 -0.01675 94 4XY -0.00243 0.01390 -0.00907 -0.03405 0.00149 95 4XZ 0.01661 0.00623 0.01371 0.02097 0.01581 96 4YZ 0.02795 0.00548 0.00174 -0.01371 -0.01186 97 10 H 1S 0.13600 0.17649 -0.02043 0.00568 -0.14309 98 2S -0.04056 0.01457 -0.04369 -0.00414 0.23521 99 11 H 1S 0.11928 0.13084 -0.18506 -0.06901 -0.02044 100 2S 0.10956 -0.14777 -0.19156 -0.01989 -0.03170 101 12 H 1S 0.11927 -0.13084 0.18506 -0.06902 0.02040 102 2S 0.10957 0.14776 0.19156 -0.01992 0.03170 103 13 C 1S 0.01411 0.01052 -0.01214 -0.01734 -0.00633 104 2S -0.03378 -0.18470 0.05920 0.06042 0.00934 105 2PX -0.06173 0.04867 -0.03344 -0.07197 -0.04917 106 2PY 0.20597 -0.25495 0.43699 -0.22531 0.13923 107 2PZ 0.08851 0.10699 0.32714 -0.11389 0.07017 108 3S 0.17794 0.70808 -0.40583 -0.78034 -0.10778 109 3PX -0.02843 -0.08646 0.07310 0.01659 0.01620 110 3PY -0.39476 0.94636 -0.83297 0.51125 -0.29378 111 3PZ -0.11268 -0.72820 -0.62507 0.47244 -0.38696 112 4XX -0.01500 0.00296 0.01572 0.03214 0.01305 113 4YY 0.02264 0.02064 -0.04093 -0.00822 -0.01244 114 4ZZ 0.00318 -0.02966 0.01537 -0.05401 -0.01209 115 4XY -0.00123 -0.00138 -0.00014 0.02159 -0.00355 116 4XZ -0.00667 0.03359 0.00083 -0.02354 0.01525 117 4YZ -0.03077 -0.00807 -0.00359 -0.00348 -0.00228 118 14 H 1S 0.11333 0.02483 -0.06916 0.00901 0.00950 119 2S -0.00381 0.26614 -0.04292 -0.15204 0.07772 120 15 H 1S 0.04617 0.24021 -0.02361 -0.18953 0.03854 121 2S -0.04558 0.24081 -0.04312 0.04146 0.00023 122 16 C 1S 0.01411 -0.01052 0.01214 -0.01735 0.00632 123 2S -0.03378 0.18470 -0.05920 0.06042 -0.00930 124 2PX -0.06173 -0.04867 0.03344 -0.07200 0.04912 125 2PY -0.20597 -0.25494 0.43699 0.22522 0.13936 126 2PZ 0.08850 -0.10698 -0.32715 -0.11385 -0.07024 127 3S 0.17793 -0.70810 0.40583 -0.78039 0.10729 128 3PX -0.02842 0.08647 -0.07310 0.01660 -0.01618 129 3PY 0.39478 0.94635 -0.83296 -0.51108 -0.29408 130 3PZ -0.11264 0.72819 0.62509 0.47220 0.38726 131 4XX -0.01501 -0.00296 -0.01572 0.03215 -0.01303 132 4YY 0.02264 -0.02064 0.04093 -0.00823 0.01243 133 4ZZ 0.00318 0.02966 -0.01537 -0.05401 0.01206 134 4XY 0.00123 -0.00138 -0.00014 -0.02159 -0.00357 135 4XZ -0.00667 -0.03359 -0.00083 -0.02354 -0.01527 136 4YZ 0.03077 -0.00807 -0.00359 0.00348 -0.00228 137 17 H 1S 0.11333 -0.02482 0.06916 0.00902 -0.00949 138 2S -0.00381 -0.26613 0.04292 -0.15199 -0.07781 139 18 H 1S 0.04616 -0.24021 0.02361 -0.18951 -0.03866 140 2S -0.04559 -0.24080 0.04312 0.04146 -0.00021 141 19 O 1S -0.00032 -0.00949 -0.00338 -0.00099 0.01394 142 2S 0.17203 -0.01235 -0.09897 0.07928 0.00697 143 2PX 0.10912 -0.08393 -0.09231 -0.02830 0.07652 144 2PY -0.03629 -0.09766 0.00988 0.07235 0.05678 145 2PZ 0.13699 -0.14173 -0.06680 0.00094 0.08461 146 3S -0.53388 0.37183 0.50536 -0.24539 -0.66087 147 3PX -0.16987 0.15681 0.12870 -0.12001 -0.36495 148 3PY 0.04576 0.02117 0.05819 0.01801 -0.12298 149 3PZ 0.00949 0.03917 -0.05206 -0.04058 0.11265 150 4XX 0.02012 0.02816 -0.01734 -0.00215 -0.04530 151 4YY 0.05141 -0.02539 -0.02269 0.02980 0.00345 152 4ZZ 0.06023 -0.00770 -0.03404 0.02072 0.03596 153 4XY 0.01536 -0.02518 0.00366 0.00105 -0.02065 154 4XZ -0.00655 -0.00063 -0.01091 0.00532 0.01576 155 4YZ 0.00759 0.01209 -0.01946 0.00514 0.01688 156 20 O 1S -0.00032 0.00949 0.00338 -0.00098 -0.01394 157 2S 0.17203 0.01234 0.09896 0.07929 -0.00691 158 2PX 0.10913 0.08393 0.09231 -0.02826 -0.07654 159 2PY 0.03629 -0.09767 0.00989 -0.07238 0.05673 160 2PZ 0.13700 0.14173 0.06679 0.00100 -0.08461 161 3S -0.53389 -0.37181 -0.50535 -0.24580 0.66072 162 3PX -0.16988 -0.15680 -0.12869 -0.12024 0.36488 163 3PY -0.04577 0.02117 0.05819 -0.01794 -0.12299 164 3PZ 0.00949 -0.03916 0.05206 -0.04051 -0.11268 165 4XX 0.02012 -0.02816 0.01734 -0.00218 0.04530 166 4YY 0.05141 0.02539 0.02269 0.02980 -0.00343 167 4ZZ 0.06023 0.00769 0.03404 0.02074 -0.03595 168 4XY -0.01536 -0.02517 0.00366 -0.00104 -0.02065 169 4XZ -0.00655 0.00063 0.01091 0.00533 -0.01576 170 4YZ -0.00759 0.01209 -0.01946 -0.00515 0.01688 171 21 C 1S 0.01387 0.00000 0.00000 0.01751 0.00001 172 2S 0.07679 0.00000 0.00000 0.02331 0.00001 173 2PX -0.01493 0.00000 0.00000 -0.15496 -0.00005 174 2PY 0.00000 -0.16161 -0.02953 0.00001 -0.03152 175 2PZ 0.19895 0.00000 0.00000 -0.09084 -0.00003 176 3S -0.34617 0.00001 0.00001 -0.21405 -0.00007 177 3PX 0.07749 -0.00001 0.00000 0.51642 0.00017 178 3PY 0.00000 0.26550 0.05338 -0.00007 0.22439 179 3PZ -0.63155 0.00002 0.00000 0.14598 0.00004 180 4XX 0.00517 0.00000 0.00000 0.03023 0.00001 181 4YY 0.00573 0.00000 0.00000 0.01263 0.00000 182 4ZZ 0.02166 0.00000 0.00000 -0.00891 0.00000 183 4XY 0.00000 0.02148 0.01232 0.00001 -0.03130 184 4XZ 0.02252 0.00000 0.00000 0.00735 0.00000 185 4YZ 0.00000 -0.01151 0.00940 0.00000 -0.00581 186 22 H 1S 0.18881 -0.00001 0.00000 0.04695 0.00002 187 2S 0.36153 -0.00001 0.00000 -0.01375 0.00000 188 23 H 1S 0.05960 0.00000 0.00000 0.16195 0.00005 189 2S -0.01943 0.00000 0.00000 0.25193 0.00009 86 87 88 89 90 V V V V V Eigenvalues -- 0.76824 0.78468 0.80789 0.81095 0.82503 1 1 C 1S -0.00542 0.00269 0.03801 0.01197 -0.00133 2 2S -0.31357 0.06949 -0.06202 0.25960 0.18437 3 2PX 0.10624 -0.03674 -0.23713 -0.14739 -0.06661 4 2PY 0.05428 0.09495 0.47665 0.00946 0.03029 5 2PZ -0.18631 -0.03564 0.24572 -0.08081 -0.04584 6 3S 0.03754 -0.60050 0.22663 -0.38573 -0.33173 7 3PX -0.15504 0.08631 0.50932 0.11101 0.09870 8 3PY -0.24903 -0.43479 -1.12142 -0.14109 -0.07452 9 3PZ 0.23716 0.05986 -0.92505 0.03395 0.02230 10 4XX 0.01812 0.01813 -0.02544 0.03124 0.00591 11 4YY -0.04614 -0.01330 0.09637 0.02316 0.01828 12 4ZZ -0.02465 0.00203 -0.02838 -0.00266 -0.00403 13 4XY 0.05118 0.05595 0.02138 0.01271 -0.00293 14 4XZ 0.04129 -0.01266 -0.01672 -0.02517 -0.00112 15 4YZ -0.00501 -0.02286 -0.00727 0.02041 0.01960 16 2 C 1S -0.00081 0.00528 0.01039 0.00448 -0.00580 17 2S -0.10658 0.05511 0.04153 0.11900 0.06310 18 2PX -0.11615 -0.06651 -0.34253 -0.05430 -0.08218 19 2PY 0.14816 0.05156 -0.01283 -0.16786 -0.04075 20 2PZ -0.02584 0.19889 -0.18692 -0.08984 0.00656 21 3S -0.28208 0.06088 -0.13244 -0.13760 0.18913 22 3PX 0.62552 0.36109 1.44897 0.35158 0.19460 23 3PY -0.09580 -0.15573 -0.03363 0.42551 -0.07269 24 3PZ 0.11989 -0.54913 0.90516 0.48292 0.21546 25 4XX -0.07497 0.00996 0.01320 0.03676 0.03370 26 4YY 0.04045 -0.01479 0.01046 -0.01404 -0.01509 27 4ZZ 0.00486 0.02917 -0.00841 0.00040 -0.00986 28 4XY -0.00172 -0.03386 -0.03487 -0.01608 -0.00735 29 4XZ 0.02045 0.05723 -0.00615 -0.01184 0.00950 30 4YZ 0.01097 0.02088 0.02207 0.00426 -0.00338 31 3 C 1S -0.00081 0.00528 -0.01039 0.00448 -0.00580 32 2S -0.10657 0.05511 -0.04152 0.11901 0.06310 33 2PX -0.11616 -0.06650 0.34253 -0.05433 -0.08218 34 2PY -0.14815 -0.05155 -0.01281 0.16788 0.04077 35 2PZ -0.02584 0.19891 0.18691 -0.08986 0.00657 36 3S -0.28213 0.06088 0.13243 -0.13769 0.18908 37 3PX 0.62553 0.36106 -1.44894 0.35166 0.19454 38 3PY 0.09575 0.15571 -0.03368 -0.42558 0.07262 39 3PZ 0.11992 -0.54920 -0.90512 0.48300 0.21542 40 4XX -0.07497 0.00996 -0.01319 0.03676 0.03370 41 4YY 0.04045 -0.01480 -0.01046 -0.01404 -0.01509 42 4ZZ 0.00486 0.02917 0.00841 0.00040 -0.00986 43 4XY 0.00172 0.03386 -0.03487 0.01608 0.00735 44 4XZ 0.02045 0.05722 0.00615 -0.01184 0.00950 45 4YZ -0.01097 -0.02088 0.02207 -0.00426 0.00338 46 4 C 1S -0.00542 0.00269 -0.03801 0.01197 -0.00133 47 2S -0.31357 0.06949 0.06204 0.25959 0.18436 48 2PX 0.10626 -0.03672 0.23712 -0.14739 -0.06659 49 2PY -0.05429 -0.09493 0.47665 -0.00953 -0.03031 50 2PZ -0.18631 -0.03564 -0.24574 -0.08080 -0.04585 51 3S 0.03760 -0.60051 -0.22665 -0.38561 -0.33164 52 3PX -0.15514 0.08629 -0.50932 0.11093 0.09859 53 3PY 0.24909 0.43476 -1.12140 0.14126 0.07458 54 3PZ 0.23717 0.05988 0.92506 0.03393 0.02238 55 4XX 0.01812 0.01813 0.02544 0.03124 0.00591 56 4YY -0.04614 -0.01331 -0.09637 0.02317 0.01828 57 4ZZ -0.02465 0.00203 0.02838 -0.00267 -0.00403 58 4XY -0.05118 -0.05595 0.02138 -0.01271 0.00293 59 4XZ 0.04129 -0.01266 0.01672 -0.02517 -0.00112 60 4YZ 0.00501 0.02286 -0.00727 -0.02041 -0.01960 61 5 H 1S 0.11284 0.25476 0.24935 0.09514 -0.03166 62 2S 0.03770 -0.02955 -0.21310 0.01993 0.08680 63 6 H 1S 0.11284 0.25474 -0.24935 0.09515 -0.03166 64 2S 0.03775 -0.02954 0.21310 0.01998 0.08688 65 7 C 1S -0.01499 -0.01411 0.01303 -0.00868 0.00519 66 2S -0.29999 0.09701 0.05983 0.23153 0.12181 67 2PX -0.14955 0.10587 -0.14359 -0.10165 -0.01521 68 2PY -0.02730 0.05631 -0.25270 -0.06051 -0.08874 69 2PZ -0.07950 0.12789 0.01259 -0.01277 0.14237 70 3S 0.99477 -0.07930 -0.15928 0.00579 0.02672 71 3PX 0.14080 -0.24899 1.05624 0.52170 0.10458 72 3PY 0.36700 0.10156 1.56466 0.06694 0.21854 73 3PZ 0.25293 -0.29596 0.18225 0.16109 -0.42304 74 4XX 0.05352 0.01419 0.03655 0.00305 -0.01071 75 4YY -0.01886 0.03955 -0.02013 0.04827 0.03756 76 4ZZ -0.06950 -0.05990 0.00199 -0.03387 -0.00308 77 4XY -0.03403 0.03142 0.01617 -0.00191 -0.02739 78 4XZ -0.01101 0.01873 0.02258 0.01981 0.01905 79 4YZ 0.01564 0.03722 0.00248 0.07797 0.07299 80 8 H 1S -0.26444 -0.36969 0.00212 -0.17815 -0.18852 81 2S 0.08991 0.10297 -0.18002 0.39935 -0.07018 82 9 C 1S -0.01499 -0.01411 -0.01303 -0.00868 0.00519 83 2S -0.29999 0.09700 -0.05981 0.23153 0.12181 84 2PX -0.14955 0.10588 0.14358 -0.10166 -0.01521 85 2PY 0.02730 -0.05633 -0.25270 0.06053 0.08873 86 2PZ -0.07951 0.12789 -0.01260 -0.01277 0.14237 87 3S 0.99481 -0.07928 0.15928 0.00579 0.02672 88 3PX 0.14079 -0.24903 -1.05618 0.52178 0.10457 89 3PY -0.36699 -0.10149 1.56466 -0.06704 -0.21850 90 3PZ 0.25296 -0.29596 -0.18224 0.16111 -0.42306 91 4XX 0.05352 0.01419 -0.03655 0.00306 -0.01071 92 4YY -0.01886 0.03955 0.02013 0.04827 0.03756 93 4ZZ -0.06950 -0.05990 -0.00199 -0.03387 -0.00308 94 4XY 0.03403 -0.03142 0.01617 0.00191 0.02739 95 4XZ -0.01101 0.01873 -0.02258 0.01981 0.01905 96 4YZ -0.01564 -0.03722 0.00247 -0.07797 -0.07299 97 10 H 1S -0.26444 -0.36969 -0.00211 -0.17816 -0.18852 98 2S 0.08993 0.10298 0.18006 0.39935 -0.07018 99 11 H 1S 0.01459 -0.04853 -0.05522 0.01678 -0.01138 100 2S -0.10243 0.16555 -0.01960 -0.14227 0.07157 101 12 H 1S 0.01459 -0.04853 0.05522 0.01678 -0.01138 102 2S -0.10242 0.16555 0.01958 -0.14224 0.07160 103 13 C 1S -0.00304 -0.00227 -0.00138 0.01425 0.01602 104 2S -0.12957 0.05629 -0.02644 0.21347 0.02669 105 2PX 0.07937 0.06745 -0.05087 -0.14887 0.21748 106 2PY 0.04440 0.06048 0.03082 -0.06141 0.02482 107 2PZ -0.02968 0.06403 -0.04040 0.02562 0.00368 108 3S 0.43101 0.25724 0.31138 -0.77462 -0.35630 109 3PX -0.37087 -0.30364 0.23460 0.09051 -0.42071 110 3PY -0.29204 -0.21107 -0.47966 0.42641 0.17244 111 3PZ 0.26736 -0.20647 0.14281 -0.16548 -0.04996 112 4XX -0.02626 -0.00929 -0.02953 0.06041 0.04731 113 4YY 0.01144 0.02813 -0.00635 -0.00800 -0.02140 114 4ZZ 0.00721 -0.00029 0.03927 -0.00853 -0.01439 115 4XY -0.05695 -0.01669 -0.00262 -0.08798 -0.01355 116 4XZ -0.01067 -0.05033 0.03284 0.04061 -0.01276 117 4YZ -0.02376 0.03214 0.00081 0.00567 -0.00820 118 14 H 1S -0.21160 -0.00611 -0.23337 -0.06784 0.19281 119 2S -0.28739 -0.22231 0.04643 0.45338 -0.19289 120 15 H 1S -0.02367 -0.09290 0.05661 0.40679 0.16100 121 2S -0.12602 0.30724 -0.31776 -0.15879 0.21639 122 16 C 1S -0.00304 -0.00227 0.00138 0.01425 0.01602 123 2S -0.12957 0.05629 0.02645 0.21347 0.02670 124 2PX 0.07937 0.06745 0.05085 -0.14887 0.21748 125 2PY -0.04440 -0.06047 0.03083 0.06141 -0.02482 126 2PZ -0.02967 0.06403 0.04039 0.02561 0.00367 127 3S 0.43099 0.25722 -0.31144 -0.77462 -0.35633 128 3PX -0.37086 -0.30363 -0.23457 0.09051 -0.42072 129 3PY 0.29207 0.21102 -0.47970 -0.42636 -0.17245 130 3PZ 0.26735 -0.20647 -0.14281 -0.16544 -0.04993 131 4XX -0.02626 -0.00929 0.02953 0.06041 0.04731 132 4YY 0.01144 0.02813 0.00635 -0.00800 -0.02140 133 4ZZ 0.00721 -0.00029 -0.03927 -0.00853 -0.01439 134 4XY 0.05695 0.01669 -0.00261 0.08798 0.01355 135 4XZ -0.01067 -0.05033 -0.03283 0.04061 -0.01276 136 4YZ 0.02376 -0.03214 0.00081 -0.00567 0.00820 137 17 H 1S -0.21160 -0.00610 0.23335 -0.06787 0.19281 138 2S -0.28738 -0.22229 -0.04637 0.45338 -0.19288 139 18 H 1S -0.02367 -0.09290 -0.05657 0.40679 0.16100 140 2S -0.12603 0.30724 0.31773 -0.15881 0.21638 141 19 O 1S 0.01870 -0.00077 0.00104 0.00012 0.00086 142 2S -0.24331 0.10612 -0.08986 0.04084 0.05495 143 2PX 0.14928 -0.18835 -0.04017 -0.00175 0.06317 144 2PY 0.19001 -0.02722 0.00581 0.04342 0.04379 145 2PZ 0.03243 0.04746 -0.06586 -0.04445 0.06255 146 3S -0.04309 -0.20236 0.03461 0.14292 0.05470 147 3PX -0.27217 0.05465 0.00194 0.13371 -0.08802 148 3PY -0.23479 0.03992 -0.12697 0.00944 0.01950 149 3PZ -0.01927 -0.05627 0.12712 0.08836 -0.12000 150 4XX -0.08486 0.00815 -0.01807 0.03038 0.06412 151 4YY -0.08814 0.03610 -0.04532 -0.01470 -0.00777 152 4ZZ -0.03327 0.05464 -0.01618 0.02596 -0.00820 153 4XY 0.00551 0.01521 -0.02912 -0.01146 -0.06481 154 4XZ -0.00737 -0.01593 0.02477 -0.04168 -0.02494 155 4YZ 0.00388 0.01730 0.00743 0.03505 -0.00846 156 20 O 1S 0.01870 -0.00077 -0.00104 0.00012 0.00086 157 2S -0.24331 0.10612 0.08985 0.04083 0.05495 158 2PX 0.14928 -0.18835 0.04018 -0.00176 0.06317 159 2PY -0.19000 0.02722 0.00581 -0.04342 -0.04380 160 2PZ 0.03243 0.04746 0.06585 -0.04446 0.06255 161 3S -0.04308 -0.20236 -0.03459 0.14293 0.05470 162 3PX -0.27216 0.05466 -0.00193 0.13371 -0.08803 163 3PY 0.23479 -0.03993 -0.12697 -0.00943 -0.01950 164 3PZ -0.01926 -0.05628 -0.12710 0.08837 -0.12000 165 4XX -0.08486 0.00815 0.01807 0.03038 0.06412 166 4YY -0.08814 0.03610 0.04532 -0.01470 -0.00777 167 4ZZ -0.03327 0.05465 0.01618 0.02596 -0.00820 168 4XY -0.00551 -0.01521 -0.02912 0.01146 0.06481 169 4XZ -0.00737 -0.01594 -0.02477 -0.04168 -0.02494 170 4YZ -0.00388 -0.01730 0.00742 -0.03505 0.00846 171 21 C 1S -0.03417 0.03558 0.00000 -0.01197 -0.00934 172 2S -0.24060 -0.01728 0.00002 0.47395 0.44159 173 2PX -0.01499 -0.13312 0.00002 0.30022 -0.49625 174 2PY 0.00000 0.00000 -0.09108 0.00000 0.00000 175 2PZ 0.02296 -0.18365 0.00003 0.49069 -0.44426 176 3S 0.70933 -0.17676 -0.00002 -0.81038 -0.81996 177 3PX -0.04194 0.69850 -0.00005 -0.57482 1.20629 178 3PY 0.00000 0.00000 0.21987 -0.00001 0.00000 179 3PZ 0.02807 0.53095 -0.00007 -1.09015 0.90026 180 4XX -0.01963 0.11023 0.00000 0.02679 -0.14290 181 4YY 0.04113 0.00572 0.00000 0.08015 0.07707 182 4ZZ -0.06741 -0.07468 0.00000 -0.05360 0.11033 183 4XY 0.00000 0.00000 -0.00378 0.00000 0.00000 184 4XZ -0.03106 0.03788 0.00000 0.02357 -0.00340 185 4YZ 0.00000 0.00000 -0.00166 0.00000 0.00000 186 22 H 1S -0.35557 -0.09203 -0.00002 -0.34955 0.32886 187 2S 0.07117 -0.07099 0.00006 1.13008 -0.87935 188 23 H 1S -0.31095 0.61490 -0.00001 0.05407 -0.58468 189 2S -0.07524 0.04826 -0.00003 -0.39188 1.70324 91 92 93 94 95 V V V V V Eigenvalues -- 0.83158 0.84535 0.84827 0.85255 0.86461 1 1 C 1S 0.01961 0.01825 0.00701 -0.00065 -0.02842 2 2S 0.04793 -0.14567 -0.17310 -0.37233 0.38832 3 2PX -0.42899 -0.35315 0.10173 -0.02398 0.40840 4 2PY 0.04542 -0.43571 0.22167 -0.15429 0.30277 5 2PZ 0.13117 0.19718 -0.13972 -0.05988 -0.22621 6 3S -0.98983 -1.20825 1.44166 0.95613 -0.96943 7 3PX 2.17431 1.38543 -1.20681 0.19866 -1.00824 8 3PY -0.23102 2.26954 -0.49144 0.65465 -0.75489 9 3PZ -0.51214 -1.01982 0.70930 -0.07158 0.56277 10 4XX -0.01202 0.01981 -0.01105 -0.05589 0.00273 11 4YY 0.00878 -0.09355 0.03885 -0.01317 0.01621 12 4ZZ -0.00378 0.01069 -0.00589 0.01477 0.02432 13 4XY 0.01141 0.00208 0.01119 -0.00636 -0.07525 14 4XZ -0.00307 -0.01595 -0.01201 0.00621 0.04429 15 4YZ -0.00957 0.00242 -0.00231 0.00516 0.04969 16 2 C 1S 0.00205 -0.00834 0.02251 -0.01139 0.01317 17 2S -0.03452 -0.06493 -0.07068 -0.12373 -0.09842 18 2PX -0.01374 0.05316 0.05581 0.10851 -0.00895 19 2PY 0.10928 0.17872 -0.31663 0.24644 -0.17502 20 2PZ 0.44488 -0.25812 -0.01781 -0.08903 0.01107 21 3S 0.67090 0.95510 -0.60313 0.17456 -0.14090 22 3PX 0.39534 -0.42134 -0.83062 -0.50539 0.11007 23 3PY -0.70162 -1.04772 1.35584 -0.70996 0.77344 24 3PZ -2.47893 1.08484 0.27822 0.22599 0.03642 25 4XX 0.03399 -0.00082 -0.03587 -0.00381 -0.01840 26 4YY 0.01675 0.00298 0.02848 0.02966 0.02786 27 4ZZ -0.03581 0.00318 -0.00152 -0.04862 -0.02592 28 4XY -0.02050 -0.01980 0.01351 0.03311 0.00808 29 4XZ -0.01962 -0.01075 0.02142 -0.00554 -0.00054 30 4YZ 0.02527 0.02138 -0.00169 -0.02289 -0.01020 31 3 C 1S -0.00205 0.00834 -0.02251 -0.01139 0.01317 32 2S 0.03453 0.06494 0.07067 -0.12373 -0.09840 33 2PX 0.01374 -0.05317 -0.05580 0.10851 -0.00895 34 2PY 0.10927 0.17874 -0.31664 -0.24640 0.17499 35 2PZ -0.44488 0.25813 0.01781 -0.08900 0.01107 36 3S -0.67090 -0.95512 0.60315 0.17444 -0.14093 37 3PX -0.39536 0.42138 0.83060 -0.50544 0.11009 38 3PY -0.70157 -1.04780 1.35586 0.70976 -0.77338 39 3PZ 2.47896 -1.08483 -0.27823 0.22589 0.03642 40 4XX -0.03399 0.00082 0.03587 -0.00382 -0.01840 41 4YY -0.01675 -0.00298 -0.02848 0.02966 0.02785 42 4ZZ 0.03581 -0.00317 0.00152 -0.04862 -0.02591 43 4XY -0.02050 -0.01980 0.01350 -0.03311 -0.00808 44 4XZ 0.01962 0.01075 -0.02142 -0.00553 -0.00054 45 4YZ 0.02527 0.02138 -0.00169 0.02289 0.01019 46 4 C 1S -0.01961 -0.01825 -0.00701 -0.00065 -0.02842 47 2S -0.04792 0.14569 0.17308 -0.37233 0.38832 48 2PX 0.42899 0.35316 -0.10174 -0.02393 0.40841 49 2PY 0.04542 -0.43573 0.22168 0.15422 -0.30277 50 2PZ -0.13116 -0.19715 0.13970 -0.05992 -0.22619 51 3S 0.98983 1.20818 -1.44161 0.95638 -0.96946 52 3PX -2.17433 -1.38545 1.20684 0.19841 -1.00824 53 3PY -0.23100 2.26961 -0.49150 -0.65438 0.75492 54 3PZ 0.51213 1.01976 -0.70929 -0.07138 0.56273 55 4XX 0.01202 -0.01980 0.01105 -0.05590 0.00272 56 4YY -0.00878 0.09355 -0.03885 -0.01315 0.01620 57 4ZZ 0.00378 -0.01069 0.00589 0.01477 0.02432 58 4XY 0.01141 0.00208 0.01119 0.00636 0.07525 59 4XZ 0.00307 0.01595 0.01201 0.00621 0.04429 60 4YZ -0.00957 0.00242 -0.00231 -0.00516 -0.04969 61 5 H 1S 0.18786 0.22373 -0.00853 -0.12225 -0.37395 62 2S -0.90606 -1.59162 0.58254 -0.41735 1.46875 63 6 H 1S -0.18786 -0.22373 0.00853 -0.12228 -0.37395 64 2S 0.90607 1.59165 -0.58258 -0.41713 1.46875 65 7 C 1S -0.01632 0.00065 -0.02093 -0.01319 -0.00671 66 2S 0.14798 -0.10047 0.23414 0.14188 0.06055 67 2PX 0.10365 0.00019 -0.02277 0.00154 -0.02373 68 2PY 0.13452 -0.12155 0.11046 0.10063 0.03549 69 2PZ -0.06792 0.13273 -0.21774 -0.23707 -0.14448 70 3S -0.55304 -0.14872 0.03942 -0.61018 -0.02771 71 3PX -0.91142 0.26050 0.09619 -0.19677 0.03723 72 3PY -0.64322 0.51590 -0.86645 -0.15638 -0.07599 73 3PZ 0.33381 -0.77128 0.82650 0.24292 0.45948 74 4XX -0.02070 -0.01794 0.06125 -0.01481 0.01394 75 4YY 0.01579 -0.01356 0.02417 0.02513 0.01476 76 4ZZ 0.00059 -0.00470 -0.05308 -0.02202 -0.02152 77 4XY -0.01162 0.00531 -0.01026 -0.04692 -0.02496 78 4XZ -0.01280 -0.00198 -0.00167 0.03318 0.01169 79 4YZ -0.00303 -0.00193 0.01429 0.02823 0.01068 80 8 H 1S -0.09477 0.10007 -0.29302 -0.21911 -0.11289 81 2S 0.37229 -0.54484 0.98645 0.47059 0.41647 82 9 C 1S 0.01632 -0.00065 0.02093 -0.01319 -0.00671 83 2S -0.14798 0.10044 -0.23411 0.14191 0.06055 84 2PX -0.10365 -0.00018 0.02277 0.00154 -0.02373 85 2PY 0.13453 -0.12154 0.11045 -0.10065 -0.03549 86 2PZ 0.06792 -0.13271 0.21771 -0.23709 -0.14449 87 3S 0.55305 0.14881 -0.03949 -0.61019 -0.02772 88 3PX 0.91141 -0.26050 -0.09619 -0.19679 0.03723 89 3PY -0.64324 0.51589 -0.86643 0.15650 0.07600 90 3PZ -0.33381 0.77125 -0.82645 0.24300 0.45949 91 4XX 0.02070 0.01794 -0.06125 -0.01481 0.01393 92 4YY -0.01579 0.01356 -0.02416 0.02513 0.01476 93 4ZZ -0.00059 0.00470 0.05308 -0.02202 -0.02152 94 4XY -0.01162 0.00531 -0.01026 0.04692 0.02496 95 4XZ 0.01280 0.00197 0.00167 0.03318 0.01169 96 4YZ -0.00303 -0.00192 0.01429 -0.02823 -0.01069 97 10 H 1S 0.09478 -0.10002 0.29300 -0.21914 -0.11289 98 2S -0.37231 0.54476 -0.98639 0.47069 0.41649 99 11 H 1S -0.03773 0.05341 -0.18463 -0.02835 0.18558 100 2S -0.19720 -0.43613 0.79590 0.28696 -0.62505 101 12 H 1S 0.03773 -0.05340 0.18463 -0.02837 0.18560 102 2S 0.19720 0.43611 -0.79589 0.28707 -0.62512 103 13 C 1S 0.00153 0.01388 -0.01614 0.00603 0.01254 104 2S 0.02843 -0.09854 0.06779 -0.29109 -0.13012 105 2PX 0.12664 0.41774 0.55674 -0.32193 0.18198 106 2PY -0.33384 0.13664 0.02184 0.07269 0.10158 107 2PZ -0.23423 0.04857 0.14634 -0.07571 -0.12675 108 3S -0.18579 0.66738 -0.35383 0.37378 0.39188 109 3PX -0.43238 -1.23457 -1.81107 0.64551 -0.39313 110 3PY 1.77304 -0.66872 -0.30186 -0.24333 -0.12705 111 3PZ 1.42930 -0.60944 -0.33691 0.45959 0.15036 112 4XX 0.00179 -0.00373 -0.01092 -0.01338 0.00591 113 4YY 0.03144 -0.01586 0.00070 -0.03233 -0.01566 114 4ZZ -0.03027 0.03729 -0.00772 0.00185 0.01090 115 4XY 0.00637 0.01347 0.01069 -0.04337 0.01911 116 4XZ -0.02628 -0.03377 -0.01089 0.05964 -0.01764 117 4YZ -0.01124 0.00041 0.01369 -0.08288 -0.04899 118 14 H 1S 0.04579 0.18306 0.03136 -0.14312 0.15167 119 2S -0.29094 -0.86873 -0.80386 0.25520 -0.49379 120 15 H 1S -0.11619 -0.10043 -0.17316 0.26793 0.05822 121 2S 0.25373 0.62314 1.05279 -0.93404 0.03481 122 16 C 1S -0.00153 -0.01388 0.01614 0.00603 0.01255 123 2S -0.02843 0.09857 -0.06780 -0.29108 -0.13013 124 2PX -0.12664 -0.41771 -0.55677 -0.32193 0.18198 125 2PY -0.33383 0.13665 0.02184 -0.07268 -0.10159 126 2PZ 0.23424 -0.04857 -0.14635 -0.07571 -0.12675 127 3S 0.18577 -0.66742 0.35385 0.37370 0.39190 128 3PX 0.43239 1.23451 1.81113 0.64550 -0.39313 129 3PY 1.77300 -0.66874 -0.30185 0.24330 0.12706 130 3PZ -1.42934 0.60941 0.33695 0.45962 0.15037 131 4XX -0.00179 0.00373 0.01092 -0.01338 0.00591 132 4YY -0.03144 0.01586 -0.00070 -0.03233 -0.01566 133 4ZZ 0.03027 -0.03729 0.00772 0.00185 0.01090 134 4XY 0.00637 0.01346 0.01070 0.04338 -0.01911 135 4XZ 0.02628 0.03377 0.01090 0.05964 -0.01765 136 4YZ -0.01124 0.00040 0.01370 0.08288 0.04899 137 17 H 1S -0.04578 -0.18303 -0.03138 -0.14313 0.15168 138 2S 0.29094 0.86871 0.80391 0.25522 -0.49381 139 18 H 1S 0.11619 0.10040 0.17319 0.26793 0.05822 140 2S -0.25372 -0.62304 -1.05288 -0.93403 0.03481 141 19 O 1S -0.00002 0.00393 -0.00838 0.00374 0.00482 142 2S -0.05858 0.01929 -0.01435 0.14645 0.05327 143 2PX -0.02897 0.01898 -0.05676 -0.12602 -0.05977 144 2PY 0.08761 -0.04845 -0.04708 0.07683 0.02729 145 2PZ -0.02080 0.01349 -0.12406 0.10912 0.09653 146 3S 0.25459 -0.21275 0.09286 -0.26240 -0.19508 147 3PX 0.06848 -0.11682 0.14765 0.07079 0.03294 148 3PY -0.03042 0.00018 0.14313 -0.10197 -0.05901 149 3PZ -0.03679 -0.02216 0.17699 -0.15025 -0.09146 150 4XX -0.01475 0.01145 -0.00999 0.04523 0.01265 151 4YY -0.00091 -0.00545 -0.01256 0.03737 0.02017 152 4ZZ -0.03348 0.01903 -0.00331 0.04901 0.02182 153 4XY -0.00011 -0.00239 0.01946 -0.03540 0.00194 154 4XZ 0.00787 -0.00220 0.03201 -0.01145 0.00067 155 4YZ -0.01223 0.00209 0.01516 0.00456 0.00811 156 20 O 1S 0.00002 -0.00394 0.00838 0.00373 0.00482 157 2S 0.05859 -0.01930 0.01436 0.14645 0.05327 158 2PX 0.02896 -0.01897 0.05676 -0.12602 -0.05977 159 2PY 0.08762 -0.04844 -0.04708 -0.07684 -0.02729 160 2PZ 0.02080 -0.01350 0.12406 0.10911 0.09653 161 3S -0.25459 0.21277 -0.09287 -0.26238 -0.19508 162 3PX -0.06847 0.11681 -0.14765 0.07080 0.03294 163 3PY -0.03043 0.00016 0.14313 0.10196 0.05901 164 3PZ 0.03679 0.02218 -0.17700 -0.15024 -0.09146 165 4XX 0.01475 -0.01146 0.00999 0.04522 0.01265 166 4YY 0.00091 0.00544 0.01256 0.03737 0.02017 167 4ZZ 0.03348 -0.01903 0.00332 0.04901 0.02182 168 4XY -0.00011 -0.00239 0.01946 0.03540 -0.00194 169 4XZ -0.00787 0.00221 -0.03201 -0.01145 0.00067 170 4YZ -0.01223 0.00209 0.01516 -0.00456 -0.00811 171 21 C 1S 0.00000 0.00000 0.00000 0.04525 0.02301 172 2S 0.00000 -0.00002 0.00001 0.14866 -0.15168 173 2PX 0.00000 0.00001 -0.00001 -0.01827 0.20529 174 2PY 0.02733 0.01477 0.05104 0.00000 0.00000 175 2PZ 0.00000 0.00001 -0.00001 -0.20519 0.04649 176 3S 0.00000 0.00004 -0.00002 -0.25003 0.34628 177 3PX 0.00000 -0.00004 0.00002 0.28563 -0.43453 178 3PY -0.09055 -0.00376 -0.05824 0.00000 0.00000 179 3PZ 0.00001 -0.00002 0.00001 0.28272 -0.23639 180 4XX 0.00000 0.00000 0.00000 0.00338 0.03106 181 4YY 0.00000 0.00000 0.00000 0.03158 -0.00685 182 4ZZ 0.00000 0.00000 0.00000 0.05541 -0.00413 183 4XY -0.00380 0.01179 -0.00074 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.01315 0.00649 185 4YZ 0.02507 -0.00957 -0.02466 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00001 0.38374 0.12103 187 2S -0.00001 0.00002 -0.00001 -0.39266 0.12255 188 23 H 1S 0.00001 0.00000 0.00000 0.23245 0.22347 189 2S 0.00000 -0.00005 0.00003 0.21661 -0.56804 96 97 98 99 100 V V V V V Eigenvalues -- 0.86754 0.88028 0.89900 0.91604 0.92073 1 1 C 1S -0.00142 0.00009 -0.00345 0.00544 -0.00066 2 2S -0.09724 -0.05394 -0.24841 -0.13515 -0.43861 3 2PX -0.05928 0.25618 0.07065 -0.24352 -0.09654 4 2PY -0.16181 0.18801 -0.06691 -0.14977 -0.11892 5 2PZ 0.09851 -0.04500 -0.05196 0.11419 0.06424 6 3S 0.00085 0.43392 0.58999 0.59585 1.37052 7 3PX -0.04667 -1.23284 -0.00145 0.54710 -0.44183 8 3PY 0.67549 0.13812 0.38524 0.46198 0.95837 9 3PZ 0.02203 0.61845 0.04063 -0.24395 0.32753 10 4XX 0.01195 -0.02392 0.00271 0.01510 -0.00443 11 4YY -0.04539 0.03113 -0.01201 0.00833 -0.03323 12 4ZZ 0.00541 0.01235 -0.02224 -0.05565 -0.02944 13 4XY 0.03227 -0.01155 -0.00849 0.02594 0.01351 14 4XZ -0.00452 0.00680 0.04720 -0.01211 -0.01373 15 4YZ -0.02060 0.00048 0.03096 0.00925 -0.00937 16 2 C 1S 0.02952 -0.01539 -0.01321 -0.00800 -0.00130 17 2S -0.39067 0.20120 -0.00054 -0.00684 -0.03540 18 2PX -0.00823 0.03999 0.05608 0.05267 0.17704 19 2PY -0.49436 0.15515 0.21029 0.10774 0.03907 20 2PZ 0.07812 0.09012 -0.04711 -0.07719 -0.04368 21 3S 0.82576 -0.43777 -0.11508 0.12668 0.22898 22 3PX -0.38254 -1.59848 -0.15598 -0.01644 -1.72229 23 3PY 1.07446 -0.41128 -0.63337 -0.33556 0.01496 24 3PZ -0.22421 -0.29484 0.57826 0.37373 0.49193 25 4XX -0.06878 0.02132 -0.00096 0.01886 -0.02359 26 4YY 0.11073 -0.02926 0.01744 0.00069 -0.02516 27 4ZZ -0.06435 0.02015 -0.02784 -0.01916 0.05042 28 4XY 0.00317 0.01884 0.01551 -0.00709 -0.03876 29 4XZ 0.01744 0.04952 -0.00838 -0.01818 0.08195 30 4YZ -0.00882 0.00820 -0.02008 -0.00925 0.02893 31 3 C 1S -0.02952 0.01539 -0.01321 -0.00800 0.00130 32 2S 0.39067 -0.20120 -0.00056 -0.00685 0.03539 33 2PX 0.00823 -0.04000 0.05608 0.05268 -0.17704 34 2PY -0.49438 0.15515 -0.21029 -0.10774 0.03908 35 2PZ -0.07811 -0.09012 -0.04711 -0.07719 0.04367 36 3S -0.82575 0.43778 -0.11504 0.12669 -0.22898 37 3PX 0.38253 1.59849 -0.15593 -0.01644 1.72231 38 3PY 1.07451 -0.41131 0.63339 0.33557 0.01491 39 3PZ 0.22420 0.29484 0.57824 0.37372 -0.49191 40 4XX 0.06878 -0.02132 -0.00096 0.01886 0.02359 41 4YY -0.11073 0.02926 0.01744 0.00069 0.02516 42 4ZZ 0.06435 -0.02015 -0.02785 -0.01916 -0.05042 43 4XY 0.00317 0.01884 -0.01551 0.00709 -0.03876 44 4XZ -0.01744 -0.04952 -0.00838 -0.01818 -0.08195 45 4YZ -0.00882 0.00820 0.02008 0.00925 0.02893 46 4 C 1S 0.00142 -0.00009 -0.00345 0.00544 0.00066 47 2S 0.09722 0.05396 -0.24841 -0.13515 0.43860 48 2PX 0.05926 -0.25619 0.07063 -0.24352 0.09654 49 2PY -0.16180 0.18801 0.06694 0.14978 -0.11891 50 2PZ -0.09850 0.04499 -0.05196 0.11419 -0.06423 51 3S -0.00081 -0.43396 0.58990 0.59583 -1.37051 52 3PX 0.04672 1.23284 -0.00136 0.54712 0.44184 53 3PY 0.67545 0.13812 -0.38532 -0.46202 0.95837 54 3PZ -0.02207 -0.61844 0.04061 -0.24393 -0.32755 55 4XX -0.01196 0.02392 0.00271 0.01510 0.00443 56 4YY 0.04539 -0.03113 -0.01202 0.00833 0.03323 57 4ZZ -0.00541 -0.01235 -0.02224 -0.05565 0.02944 58 4XY 0.03227 -0.01155 0.00849 -0.02594 0.01351 59 4XZ 0.00452 -0.00680 0.04720 -0.01211 0.01372 60 4YZ -0.02060 0.00048 -0.03096 -0.00925 -0.00937 61 5 H 1S 0.06271 -0.09065 -0.13192 0.09991 0.20826 62 2S -0.31054 0.64830 -0.10655 -0.72409 -0.55130 63 6 H 1S -0.06270 0.09065 -0.13190 0.09992 -0.20825 64 2S 0.31047 -0.64828 -0.10663 -0.72412 0.55128 65 7 C 1S 0.00785 0.02769 -0.00374 -0.00457 0.00086 66 2S -0.18253 -0.07256 -0.55885 0.13190 0.32127 67 2PX 0.07877 0.04871 -0.07614 -0.10234 0.05681 68 2PY -0.10482 0.03886 -0.22832 0.03276 0.22350 69 2PZ 0.31617 0.57019 0.47507 -0.30490 -0.02356 70 3S 0.35705 -0.37927 1.32825 -0.45380 -1.12172 71 3PX -0.37605 -0.72493 0.09141 0.33330 -0.20763 72 3PY 0.17087 -0.30598 0.63581 -0.10966 -1.04647 73 3PZ -0.99304 -2.28321 -1.09083 0.33500 -0.98086 74 4XX -0.01340 -0.00900 -0.07629 -0.03136 0.04056 75 4YY -0.01665 -0.00334 -0.03241 0.03081 0.02836 76 4ZZ 0.01775 -0.00054 0.00420 0.00370 -0.06009 77 4XY -0.02822 0.00620 -0.04144 -0.02657 0.00444 78 4XZ -0.00506 -0.00105 0.03740 0.01394 0.00019 79 4YZ -0.03141 -0.01023 -0.02679 0.05495 0.03509 80 8 H 1S 0.15403 0.17387 0.21352 -0.22448 -0.38925 81 2S -0.88444 -1.26088 -1.26806 0.54326 0.40077 82 9 C 1S -0.00785 -0.02769 -0.00374 -0.00457 -0.00086 83 2S 0.18252 0.07259 -0.55886 0.13190 -0.32129 84 2PX -0.07877 -0.04870 -0.07615 -0.10234 -0.05681 85 2PY -0.10482 0.03885 0.22832 -0.03276 0.22350 86 2PZ -0.31616 -0.57021 0.47506 -0.30490 0.02356 87 3S -0.35704 0.37921 1.32828 -0.45379 1.12177 88 3PX 0.37604 0.72492 0.09143 0.33330 0.20764 89 3PY 0.17087 -0.30592 -0.63584 0.10967 -1.04646 90 3PZ 0.99301 2.28326 -1.09077 0.33500 0.98088 91 4XX 0.01340 0.00900 -0.07629 -0.03136 -0.04056 92 4YY 0.01665 0.00335 -0.03241 0.03081 -0.02836 93 4ZZ -0.01775 0.00054 0.00420 0.00370 0.06008 94 4XY -0.02822 0.00620 0.04144 0.02657 0.00443 95 4XZ 0.00506 0.00105 0.03739 0.01394 -0.00020 96 4YZ -0.03141 -0.01024 0.02679 -0.05495 0.03509 97 10 H 1S -0.15403 -0.17389 0.21352 -0.22448 0.38925 98 2S 0.88441 1.26094 -1.26804 0.54326 -0.40078 99 11 H 1S -0.43976 0.11322 -0.08869 -0.07567 0.03722 100 2S 1.38448 -0.52756 0.38244 0.23098 -0.12603 101 12 H 1S 0.43975 -0.11322 -0.08869 -0.07566 -0.03723 102 2S -1.38445 0.52755 0.38245 0.23098 0.12601 103 13 C 1S 0.00605 0.00286 0.01034 0.01093 0.00767 104 2S 0.01657 -0.10388 0.07682 0.06291 -0.24936 105 2PX -0.12123 0.29719 0.20608 0.45757 -0.23659 106 2PY -0.15450 -0.03539 -0.00378 -0.02229 0.14495 107 2PZ 0.04926 -0.18558 0.01068 0.03902 -0.12766 108 3S -0.12186 0.33109 -0.54008 -0.47652 0.65885 109 3PX 0.22963 -1.13286 -0.52907 -0.60845 0.06863 110 3PY 0.44985 0.05309 0.13656 0.16265 -0.72062 111 3PZ 0.07010 0.72303 0.14062 0.08349 0.00301 112 4XX 0.01077 -0.00428 0.02174 0.03276 -0.00679 113 4YY 0.01370 -0.00462 -0.00934 -0.01148 -0.02498 114 4ZZ -0.01482 0.00102 0.00112 -0.00378 0.00706 115 4XY -0.01189 -0.00275 -0.02247 0.08690 -0.03500 116 4XZ 0.03320 0.05020 -0.01705 -0.01920 0.10288 117 4YZ 0.03463 -0.01878 -0.04229 -0.02326 -0.02261 118 14 H 1S -0.08670 -0.08202 0.10477 0.37890 -0.17612 119 2S 0.35612 -0.68266 -0.30326 -0.59594 0.07871 120 15 H 1S 0.10174 0.04454 0.17234 -0.17477 0.41369 121 2S -0.11642 0.03301 0.21567 0.58409 -0.87982 122 16 C 1S -0.00606 -0.00286 0.01034 0.01093 -0.00767 123 2S -0.01657 0.10387 0.07681 0.06291 0.24934 124 2PX 0.12122 -0.29720 0.20606 0.45756 0.23660 125 2PY -0.15450 -0.03539 0.00378 0.02229 0.14494 126 2PZ -0.04926 0.18557 0.01068 0.03902 0.12765 127 3S 0.12183 -0.33106 -0.54008 -0.47652 -0.65882 128 3PX -0.22962 1.13287 -0.52901 -0.60843 -0.06865 129 3PY 0.44984 0.05307 -0.13657 -0.16265 -0.72062 130 3PZ -0.07012 -0.72303 0.14061 0.08350 -0.00299 131 4XX -0.01077 0.00428 0.02174 0.03276 0.00679 132 4YY -0.01369 0.00462 -0.00934 -0.01147 0.02497 133 4ZZ 0.01482 -0.00102 0.00112 -0.00378 -0.00706 134 4XY -0.01189 -0.00275 0.02247 -0.08690 -0.03500 135 4XZ -0.03320 -0.05020 -0.01706 -0.01920 -0.10288 136 4YZ 0.03463 -0.01878 0.04228 0.02326 -0.02261 137 17 H 1S 0.08670 0.08202 0.10477 0.37891 0.17613 138 2S -0.35610 0.68266 -0.30323 -0.59593 -0.07872 139 18 H 1S -0.10174 -0.04453 0.17235 -0.17476 -0.41367 140 2S 0.11642 -0.03304 0.21565 0.58408 0.87980 141 19 O 1S -0.00185 0.00340 -0.00124 -0.00188 0.00536 142 2S 0.04217 -0.07503 0.05195 -0.01174 0.10929 143 2PX -0.04206 -0.05487 -0.14080 -0.04531 0.00601 144 2PY -0.05450 0.05100 0.05685 0.10047 -0.00061 145 2PZ -0.05566 -0.09321 0.05711 0.03693 -0.12882 146 3S -0.00066 -0.07882 -0.01540 0.07690 -0.53260 147 3PX 0.02853 -0.14425 0.21576 0.26104 -0.23293 148 3PY 0.03915 -0.03887 0.06970 -0.12870 0.05041 149 3PZ -0.05424 -0.10343 0.05803 -0.08212 0.13413 150 4XX 0.00663 -0.03521 0.00501 0.01714 0.01325 151 4YY 0.00694 -0.01700 0.02712 -0.03275 0.05750 152 4ZZ 0.02411 -0.01538 0.01652 -0.00525 0.01611 153 4XY 0.00055 -0.01505 -0.02126 -0.00847 0.00994 154 4XZ -0.02159 0.01524 0.00026 0.00237 0.01773 155 4YZ -0.00724 -0.00105 0.02072 0.01062 0.01203 156 20 O 1S 0.00185 -0.00340 -0.00124 -0.00188 -0.00536 157 2S -0.04217 0.07503 0.05196 -0.01174 -0.10929 158 2PX 0.04206 0.05488 -0.14080 -0.04531 -0.00602 159 2PY -0.05450 0.05100 -0.05685 -0.10046 -0.00060 160 2PZ 0.05566 0.09321 0.05711 0.03693 0.12883 161 3S 0.00067 0.07883 -0.01540 0.07691 0.53261 162 3PX -0.02852 0.14424 0.21577 0.26104 0.23294 163 3PY 0.03915 -0.03887 -0.06970 0.12870 0.05039 164 3PZ 0.05424 0.10342 0.05802 -0.08213 -0.13415 165 4XX -0.00663 0.03521 0.00501 0.01714 -0.01325 166 4YY -0.00694 0.01700 0.02713 -0.03275 -0.05750 167 4ZZ -0.02411 0.01538 0.01652 -0.00525 -0.01611 168 4XY 0.00055 -0.01505 0.02126 0.00847 0.00994 169 4XZ 0.02159 -0.01524 0.00026 0.00237 -0.01773 170 4YZ -0.00724 -0.00105 -0.02072 -0.01062 0.01203 171 21 C 1S 0.00000 0.00000 0.01634 0.00514 0.00000 172 2S 0.00001 0.00000 0.22712 -0.34391 -0.00001 173 2PX 0.00000 -0.00001 0.21581 0.37580 0.00000 174 2PY -0.02996 -0.00625 0.00000 0.00000 0.02374 175 2PZ 0.00000 0.00000 0.09294 0.10718 0.00000 176 3S -0.00002 0.00000 -0.36189 1.04081 0.00003 177 3PX 0.00001 0.00001 -0.22558 -0.86536 -0.00002 178 3PY 0.03894 0.06011 0.00000 0.00000 0.05495 179 3PZ 0.00001 0.00001 -0.20756 -0.58765 0.00001 180 4XX 0.00000 0.00000 0.02658 -0.01444 0.00000 181 4YY 0.00000 0.00000 0.04589 0.00616 0.00000 182 4ZZ 0.00000 0.00000 -0.01519 -0.00542 0.00000 183 4XY -0.00091 -0.00894 0.00000 0.00000 0.00059 184 4XZ 0.00000 0.00000 -0.01892 0.01153 0.00000 185 4YZ -0.01453 0.01386 0.00000 0.00000 -0.00392 186 22 H 1S 0.00000 0.00000 -0.07486 0.09593 0.00000 187 2S 0.00000 -0.00001 0.39032 0.22226 -0.00002 188 23 H 1S 0.00000 -0.00001 0.25528 0.10848 0.00000 189 2S 0.00002 0.00001 -0.23054 -0.95688 -0.00002 101 102 103 104 105 V V V V V Eigenvalues -- 0.93371 0.94089 0.94859 0.96365 1.02682 1 1 C 1S 0.00681 0.00274 -0.00053 -0.00440 -0.00749 2 2S -0.12718 0.21835 -0.01050 -0.19774 -0.16360 3 2PX -0.15795 -0.03662 0.01883 -0.06290 -0.08582 4 2PY -0.05620 -0.00650 -0.20260 -0.15169 -0.09441 5 2PZ 0.03530 0.02106 -0.03793 0.06144 0.05571 6 3S 0.08513 -0.27605 -0.25315 0.38870 0.62364 7 3PX 0.11501 0.18429 -0.65923 0.27067 0.12892 8 3PY -0.20428 0.14457 1.20574 0.31250 0.34199 9 3PZ -0.02489 -0.09664 0.44336 -0.16105 -0.02770 10 4XX 0.02460 0.00141 0.02756 -0.01966 -0.00750 11 4YY -0.02368 0.03245 -0.03685 -0.00440 -0.00811 12 4ZZ -0.00980 -0.01183 0.00540 -0.02135 -0.01639 13 4XY 0.05467 -0.01931 0.00934 0.02527 -0.00988 14 4XZ -0.01797 0.01157 -0.02668 0.01305 0.01236 15 4YZ -0.00347 0.00880 -0.00376 -0.02570 0.00428 16 2 C 1S 0.00345 0.00162 -0.00157 -0.00762 -0.00264 17 2S -0.15040 0.17512 0.25187 -0.63637 -0.00588 18 2PX -0.07027 -0.09303 0.11061 0.01494 0.01717 19 2PY -0.40188 0.05147 0.16402 -0.41089 -0.13023 20 2PZ 0.00585 0.03661 -0.02774 0.00398 0.01712 21 3S 0.29647 0.06696 -1.30750 1.75723 0.13080 22 3PX 0.47608 0.00313 -0.77723 -0.13316 -0.36305 23 3PY 0.96412 -0.37474 -0.33410 0.35629 -0.10183 24 3PZ 0.11506 -0.00066 0.33504 -0.08852 -0.03701 25 4XX -0.01094 0.01813 0.00410 -0.08431 -0.00709 26 4YY -0.01497 0.00985 0.01472 0.06240 0.01254 27 4ZZ -0.00938 0.01288 -0.01728 -0.06868 -0.01721 28 4XY -0.02860 0.02558 -0.02671 0.02931 0.00515 29 4XZ 0.02538 -0.02921 0.02478 -0.01306 0.00060 30 4YZ -0.00218 -0.00149 0.00989 -0.00197 0.00252 31 3 C 1S 0.00345 0.00162 0.00157 -0.00762 -0.00264 32 2S -0.15040 0.17512 -0.25187 -0.63637 -0.00587 33 2PX -0.07026 -0.09303 -0.11061 0.01495 0.01717 34 2PY 0.40188 -0.05147 0.16403 0.41089 0.13023 35 2PZ 0.00584 0.03661 0.02774 0.00397 0.01713 36 3S 0.29644 0.06692 1.30754 1.75723 0.13073 37 3PX 0.47598 0.00315 0.77724 -0.13316 -0.36299 38 3PY -0.96411 0.37476 -0.33412 -0.35628 0.10178 39 3PZ 0.11511 -0.00066 -0.33504 -0.08851 -0.03706 40 4XX -0.01094 0.01814 -0.00411 -0.08431 -0.00709 41 4YY -0.01497 0.00985 -0.01472 0.06240 0.01254 42 4ZZ -0.00938 0.01288 0.01728 -0.06868 -0.01721 43 4XY 0.02860 -0.02558 -0.02671 -0.02931 -0.00515 44 4XZ 0.02538 -0.02921 -0.02478 -0.01306 0.00060 45 4YZ 0.00217 0.00149 0.00989 0.00197 -0.00252 46 4 C 1S 0.00681 0.00274 0.00053 -0.00440 -0.00749 47 2S -0.12720 0.21836 0.01051 -0.19773 -0.16362 48 2PX -0.15795 -0.03662 -0.01883 -0.06290 -0.08583 49 2PY 0.05621 0.00651 -0.20260 0.15169 0.09440 50 2PZ 0.03530 0.02106 0.03793 0.06143 0.05571 51 3S 0.08519 -0.27608 0.25313 0.38866 0.62380 52 3PX 0.11497 0.18429 0.65925 0.27067 0.12896 53 3PY 0.20421 -0.14460 1.20573 -0.31253 -0.34186 54 3PZ -0.02487 -0.09663 -0.44338 -0.16103 -0.02769 55 4XX 0.02460 0.00141 -0.02756 -0.01966 -0.00750 56 4YY -0.02368 0.03245 0.03685 -0.00440 -0.00811 57 4ZZ -0.00980 -0.01183 -0.00540 -0.02135 -0.01640 58 4XY -0.05467 0.01931 0.00934 -0.02527 0.00988 59 4XZ -0.01797 0.01157 0.02668 0.01305 0.01237 60 4YZ 0.00347 -0.00880 -0.00376 0.02570 -0.00428 61 5 H 1S 0.25599 -0.10648 0.14774 -0.01744 -0.01562 62 2S -0.28438 0.01409 -0.15236 -0.38043 -0.28995 63 6 H 1S 0.25600 -0.10648 -0.14774 -0.01744 -0.01562 64 2S -0.28441 0.01409 0.15235 -0.38043 -0.28995 65 7 C 1S -0.01385 0.00985 0.00421 -0.00337 0.00419 66 2S -0.27685 0.19714 -0.00884 0.04457 0.07590 67 2PX 0.05759 -0.13442 -0.02033 0.03754 0.01524 68 2PY -0.06339 0.00920 0.02055 -0.09390 0.00972 69 2PZ 0.10802 0.17967 -0.01417 0.00923 0.02699 70 3S 0.87405 -0.19323 -0.06042 -0.28307 -0.24241 71 3PX 0.23654 0.02126 0.20980 -0.26994 -0.12568 72 3PY 0.09923 -0.09738 -0.06784 0.00590 -0.08795 73 3PZ 0.00756 -0.26201 -0.00648 -0.13154 -0.07886 74 4XX -0.01478 0.04790 -0.00100 -0.02581 0.02193 75 4YY -0.02392 -0.01833 0.00035 0.01810 -0.01890 76 4ZZ -0.01366 0.02618 0.00908 -0.00986 0.01356 77 4XY 0.09393 -0.05912 0.00120 -0.07653 -0.00158 78 4XZ -0.03418 -0.01570 -0.02351 0.03909 -0.01449 79 4YZ 0.00900 0.01673 0.01262 -0.02240 -0.00913 80 8 H 1S 0.03735 0.09170 0.02821 -0.01056 0.06117 81 2S -0.24188 -0.14312 0.00508 -0.05199 -0.05179 82 9 C 1S -0.01385 0.00985 -0.00421 -0.00337 0.00419 83 2S -0.27684 0.19713 0.00884 0.04457 0.07586 84 2PX 0.05760 -0.13442 0.02033 0.03754 0.01522 85 2PY 0.06338 -0.00920 0.02055 0.09390 -0.00974 86 2PZ 0.10802 0.17966 0.01418 0.00923 0.02699 87 3S 0.87401 -0.19321 0.06042 -0.28309 -0.24216 88 3PX 0.23653 0.02128 -0.20980 -0.26994 -0.12562 89 3PY -0.09918 0.09735 -0.06783 -0.00592 0.08807 90 3PZ 0.00751 -0.26199 0.00646 -0.13154 -0.07878 91 4XX -0.01478 0.04790 0.00100 -0.02581 0.02193 92 4YY -0.02392 -0.01833 -0.00035 0.01810 -0.01890 93 4ZZ -0.01367 0.02618 -0.00908 -0.00986 0.01356 94 4XY -0.09393 0.05912 0.00120 0.07653 0.00158 95 4XZ -0.03418 -0.01570 0.02351 0.03909 -0.01450 96 4YZ -0.00900 -0.01672 0.01262 0.02240 0.00913 97 10 H 1S 0.03734 0.09171 -0.02820 -0.01056 0.06119 98 2S -0.24187 -0.14312 -0.00509 -0.05199 -0.05179 99 11 H 1S 0.11564 0.07571 0.07927 0.48465 0.13523 100 2S -0.73215 0.21945 -0.44297 -1.12729 -0.10773 101 12 H 1S 0.11565 0.07572 -0.07926 0.48465 0.13524 102 2S -0.73217 0.21944 0.44294 -1.12729 -0.10774 103 13 C 1S 0.00530 0.00998 -0.02915 -0.00926 0.00239 104 2S -0.28440 0.41210 0.61325 0.34499 -0.44604 105 2PX -0.01094 -0.15624 -0.10426 0.06934 -0.07680 106 2PY 0.08522 -0.02604 -0.21332 -0.00101 0.27713 107 2PZ -0.21573 0.02172 0.26607 0.12301 -0.33413 108 3S 0.50685 -0.86717 -1.21802 -0.73997 1.44960 109 3PX -0.07554 0.30145 -0.03289 -0.07778 0.15903 110 3PY 0.10211 0.13528 0.41976 0.03091 -0.58834 111 3PZ 0.09684 -0.06057 -0.45221 -0.07435 0.66979 112 4XX 0.03893 0.00185 -0.05499 -0.04879 0.00460 113 4YY -0.06702 0.04174 0.04368 0.07465 -0.04746 114 4ZZ -0.02329 0.03042 0.07048 0.01201 -0.01871 115 4XY -0.07134 0.01623 -0.01815 0.00738 0.10198 116 4XZ 0.00159 0.01328 0.02410 0.00427 -0.01718 117 4YZ 0.00801 0.00243 0.01629 -0.01048 -0.04345 118 14 H 1S 0.06428 0.00833 -0.54151 -0.18414 0.43424 119 2S -0.04249 0.47531 0.98443 0.28300 -1.18240 120 15 H 1S 0.32046 0.03974 -0.33364 -0.22391 0.10539 121 2S -0.42338 0.08219 0.72449 0.40862 -0.69985 122 16 C 1S 0.00530 0.00998 0.02915 -0.00926 0.00239 123 2S -0.28441 0.41213 -0.61323 0.34501 -0.44605 124 2PX -0.01095 -0.15623 0.10426 0.06934 -0.07680 125 2PY -0.08523 0.02605 -0.21333 0.00102 -0.27714 126 2PZ -0.21573 0.02173 -0.26607 0.12302 -0.33413 127 3S 0.50686 -0.86724 1.21800 -0.74000 1.44957 128 3PX -0.07557 0.30144 0.03290 -0.07776 0.15904 129 3PY -0.10207 -0.13531 0.41976 -0.03093 0.58835 130 3PZ 0.09685 -0.06060 0.45219 -0.07437 0.66980 131 4XX 0.03893 0.00185 0.05499 -0.04880 0.00461 132 4YY -0.06702 0.04174 -0.04368 0.07465 -0.04746 133 4ZZ -0.02329 0.03043 -0.07047 0.01201 -0.01871 134 4XY 0.07134 -0.01623 -0.01815 -0.00738 -0.10198 135 4XZ 0.00159 0.01328 -0.02410 0.00427 -0.01718 136 4YZ -0.00801 -0.00243 0.01629 0.01048 0.04345 137 17 H 1S 0.06427 0.00832 0.54150 -0.18415 0.43425 138 2S -0.04250 0.47533 -0.98441 0.28303 -1.18241 139 18 H 1S 0.32047 0.03972 0.33364 -0.22392 0.10540 140 2S -0.42340 0.08225 -0.72448 0.40864 -0.69986 141 19 O 1S -0.00706 0.01145 -0.00006 0.00375 0.00460 142 2S -0.09277 -0.10070 -0.02303 0.04346 -0.07596 143 2PX -0.00014 0.14328 -0.13618 -0.07470 0.02480 144 2PY -0.01340 0.37356 -0.00609 0.10422 0.11098 145 2PZ 0.05776 -0.13294 -0.15035 0.03985 -0.13752 146 3S 0.10423 -0.13145 0.02721 -0.03626 -0.01640 147 3PX 0.05793 -0.19043 0.12404 0.06107 -0.15221 148 3PY 0.02515 -0.64533 0.01497 -0.08295 -0.25706 149 3PZ -0.09129 0.06735 0.21762 -0.03295 0.13644 150 4XX -0.05053 -0.01857 -0.04105 0.01720 -0.03068 151 4YY 0.02587 -0.07065 -0.00198 0.00009 -0.04170 152 4ZZ -0.07406 -0.03132 0.03356 0.03262 0.00057 153 4XY 0.03361 0.02820 -0.00240 -0.04839 0.02735 154 4XZ 0.04237 -0.02165 -0.00688 -0.00706 -0.01375 155 4YZ -0.04751 0.00102 0.00280 0.02230 0.03767 156 20 O 1S -0.00706 0.01145 0.00006 0.00375 0.00460 157 2S -0.09276 -0.10070 0.02302 0.04346 -0.07591 158 2PX -0.00014 0.14328 0.13618 -0.07470 0.02477 159 2PY 0.01340 -0.37356 -0.00610 -0.10423 -0.11094 160 2PZ 0.05776 -0.13293 0.15035 0.03985 -0.13752 161 3S 0.10421 -0.13144 -0.02721 -0.03626 -0.01650 162 3PX 0.05792 -0.19042 -0.12405 0.06106 -0.15213 163 3PY -0.02515 0.64534 0.01499 0.08296 0.25700 164 3PZ -0.09128 0.06735 -0.21762 -0.03295 0.13644 165 4XX -0.05053 -0.01858 0.04105 0.01720 -0.03067 166 4YY 0.02588 -0.07066 0.00198 0.00009 -0.04169 167 4ZZ -0.07406 -0.03132 -0.03356 0.03262 0.00060 168 4XY -0.03361 -0.02820 -0.00240 0.04839 -0.02735 169 4XZ 0.04237 -0.02165 0.00688 -0.00706 -0.01376 170 4YZ 0.04751 -0.00102 0.00280 -0.02230 -0.03767 171 21 C 1S -0.00064 0.00675 0.00000 0.02489 -0.00025 172 2S -0.76688 -0.53878 -0.00001 0.46006 0.43827 173 2PX 0.22599 0.17522 0.00000 -0.03263 -0.33665 174 2PY 0.00000 0.00000 -0.04328 0.00000 -0.00001 175 2PZ -0.17374 -0.37109 -0.00001 -0.01540 0.07568 176 3S 1.84145 1.74041 0.00004 -0.90922 -1.36887 177 3PX -0.61685 0.47781 0.00001 0.19045 1.12186 178 3PY 0.00000 0.00000 0.19379 -0.00001 0.00005 179 3PZ 0.45607 0.33289 0.00001 0.02954 -0.39279 180 4XX -0.02019 0.00054 0.00000 0.00307 0.09496 181 4YY -0.11438 0.02151 0.00000 0.07034 0.07458 182 4ZZ 0.05370 -0.02037 0.00000 0.01822 -0.11484 183 4XY 0.00000 0.00000 -0.04743 0.00000 0.00000 184 4XZ -0.05316 0.07391 0.00000 0.00674 0.02781 185 4YZ 0.00000 0.00000 -0.04467 0.00000 0.00001 186 22 H 1S 0.35042 0.27565 0.00000 0.04170 -0.48025 187 2S -1.06919 -0.89768 -0.00003 0.12432 1.32805 188 23 H 1S 0.09672 0.36468 0.00000 0.05099 0.07869 189 2S -0.78054 -0.35073 -0.00001 0.36889 0.73077 106 107 108 109 110 V V V V V Eigenvalues -- 1.03206 1.08793 1.10655 1.11224 1.16005 1 1 C 1S -0.00051 -0.02392 -0.00051 0.00048 -0.03955 2 2S 0.22949 -0.96308 -0.01021 0.13616 -0.62477 3 2PX 0.06063 -0.16272 0.06332 0.03068 0.01820 4 2PY -0.12814 0.22360 0.01375 -0.02024 -0.07408 5 2PZ -0.04761 0.07435 -0.05379 -0.02289 -0.04393 6 3S -1.28805 3.99525 -0.50260 -0.64906 2.17462 7 3PX -0.43666 1.41107 0.17173 -0.55396 -0.56135 8 3PY 1.04820 -1.92251 -0.12503 0.27980 0.70908 9 3PZ 0.10200 -0.63350 -0.11272 0.39103 0.30393 10 4XX 0.00217 -0.10729 -0.08989 0.01521 -0.05747 11 4YY -0.02475 0.03073 0.00273 -0.00624 -0.08521 12 4ZZ 0.03577 -0.03139 0.07820 0.00168 0.06396 13 4XY 0.01427 -0.05732 0.02458 0.03558 -0.02558 14 4XZ -0.02346 0.06504 -0.06343 -0.00142 0.05268 15 4YZ -0.00517 0.02879 -0.03271 -0.01888 0.01941 16 2 C 1S -0.00096 -0.02184 -0.02604 0.00680 0.03066 17 2S -0.11662 -0.18371 -0.44441 0.07456 0.57525 18 2PX -0.00599 0.03026 -0.07361 -0.14032 0.14620 19 2PY -0.03082 -0.10369 0.06066 0.09404 -0.01850 20 2PZ -0.11158 -0.00952 -0.00409 0.08098 -0.09122 21 3S 0.64149 1.39500 1.38676 -0.10283 -1.74376 22 3PX -0.47269 0.03316 0.18361 -0.22518 -1.02424 23 3PY -0.41515 0.41411 -0.46603 -0.34207 -0.29015 24 3PZ 0.41986 -0.24683 -0.32506 -0.29443 0.75804 25 4XX 0.00865 0.03856 0.01794 -0.01498 -0.02765 26 4YY 0.03425 -0.09638 0.00654 0.03299 0.04539 27 4ZZ -0.03048 0.00878 -0.09069 0.01026 0.05345 28 4XY -0.00351 0.04140 -0.04383 -0.00504 -0.03220 29 4XZ 0.04479 0.00139 0.06409 0.05374 0.07786 30 4YZ 0.01920 -0.01720 -0.08352 0.01842 0.01278 31 3 C 1S 0.00096 0.02185 -0.02604 -0.00679 0.03066 32 2S 0.11662 0.18375 -0.44440 -0.07449 0.57525 33 2PX 0.00600 -0.03025 -0.07359 0.14033 0.14619 34 2PY -0.03083 -0.10369 -0.06066 0.09405 0.01849 35 2PZ 0.11158 0.00952 -0.00410 -0.08098 -0.09122 36 3S -0.64150 -1.39513 1.38665 0.10261 -1.74376 37 3PX 0.47271 -0.03317 0.18360 0.22514 -1.02422 38 3PY -0.41517 0.41408 0.46604 -0.34213 0.29021 39 3PZ -0.41985 0.24687 -0.32503 0.29449 0.75808 40 4XX -0.00865 -0.03856 0.01794 0.01497 -0.02765 41 4YY -0.03425 0.09638 0.00655 -0.03299 0.04539 42 4ZZ 0.03048 -0.00877 -0.09069 -0.01025 0.05345 43 4XY -0.00351 0.04140 0.04384 -0.00504 0.03220 44 4XZ -0.04479 -0.00140 0.06409 -0.05375 0.07786 45 4YZ 0.01920 -0.01721 0.08352 0.01841 -0.01279 46 4 C 1S 0.00051 0.02392 -0.00050 -0.00048 -0.03955 47 2S -0.22948 0.96308 -0.01013 -0.13617 -0.62476 48 2PX -0.06062 0.16271 0.06333 -0.03069 0.01820 49 2PY -0.12814 0.22360 -0.01374 -0.02024 0.07408 50 2PZ 0.04760 -0.07434 -0.05379 0.02290 -0.04394 51 3S 1.28800 -3.99521 -0.50293 0.64916 2.17456 52 3PX 0.43666 -1.41111 0.17171 0.55394 -0.56134 53 3PY 1.04821 -1.92251 0.12484 0.27976 -0.70910 54 3PZ -0.10202 0.63352 -0.11274 -0.39101 0.30396 55 4XX -0.00217 0.10729 -0.08989 -0.01520 -0.05747 56 4YY 0.02475 -0.03073 0.00273 0.00624 -0.08521 57 4ZZ -0.03577 0.03138 0.07821 -0.00169 0.06396 58 4XY 0.01427 -0.05732 -0.02458 0.03559 0.02558 59 4XZ 0.02346 -0.06503 -0.06343 0.00143 0.05268 60 4YZ -0.00517 0.02879 0.03271 -0.01889 -0.01940 61 5 H 1S 0.02188 -0.35120 -0.03823 0.17439 -0.10206 62 2S 0.07003 -0.55222 0.01614 0.20414 -0.18451 63 6 H 1S -0.02188 0.35120 -0.03823 -0.17438 -0.10206 64 2S -0.07001 0.55222 0.01615 -0.20414 -0.18451 65 7 C 1S 0.01632 -0.01242 0.02363 0.00732 0.02857 66 2S 0.32732 -0.29064 0.17461 0.15626 0.54169 67 2PX 0.18524 0.06894 0.00691 -0.02894 0.13320 68 2PY -0.11097 0.02643 -0.12533 0.08850 -0.15755 69 2PZ -0.00374 0.07478 0.08906 0.11353 0.05823 70 3S -2.06104 0.90866 -0.28992 -0.30408 -0.57579 71 3PX -0.42534 -0.45758 -0.53457 -0.35346 -0.07749 72 3PY 1.08860 -0.73462 0.28172 -0.41168 0.41820 73 3PZ -0.78184 -0.61947 -0.45378 -0.66846 -0.21171 74 4XX -0.00363 -0.02473 -0.01525 0.07847 0.09858 75 4YY 0.00855 -0.00654 0.06249 0.00850 0.07489 76 4ZZ -0.03116 -0.01075 0.01754 -0.05688 -0.06227 77 4XY -0.01122 0.00565 -0.01341 0.01529 0.00623 78 4XZ 0.08218 0.03936 -0.01714 0.01636 0.01480 79 4YZ -0.00182 0.00658 0.10361 -0.00920 -0.04455 80 8 H 1S -0.15929 -0.05402 -0.01965 -0.09938 0.02934 81 2S -0.08754 -0.33466 -0.17567 -0.01748 0.05305 82 9 C 1S -0.01632 0.01242 0.02363 -0.00732 0.02857 83 2S -0.32733 0.29062 0.17463 -0.15628 0.54169 84 2PX -0.18525 -0.06893 0.00691 0.02894 0.13319 85 2PY -0.11097 0.02642 0.12534 0.08848 0.15755 86 2PZ 0.00374 -0.07479 0.08902 -0.11354 0.05825 87 3S 2.06105 -0.90863 -0.29003 0.30412 -0.57581 88 3PX 0.42535 0.45762 -0.53450 0.35354 -0.07741 89 3PY 1.08861 -0.73459 -0.28184 -0.41164 -0.41825 90 3PZ 0.78184 0.61953 -0.45359 0.66852 -0.21182 91 4XX 0.00363 0.02474 -0.01526 -0.07847 0.09859 92 4YY -0.00855 0.00653 0.06248 -0.00851 0.07489 93 4ZZ 0.03115 0.01074 0.01755 0.05688 -0.06228 94 4XY -0.01122 0.00565 0.01341 0.01529 -0.00623 95 4XZ -0.08218 -0.03936 -0.01715 -0.01636 0.01481 96 4YZ -0.00182 0.00660 -0.10361 -0.00918 0.04455 97 10 H 1S 0.15928 0.05402 -0.01962 0.09938 0.02932 98 2S 0.08755 0.33469 -0.17561 0.01749 0.05301 99 11 H 1S -0.07334 0.20404 -0.02799 -0.07874 0.26680 100 2S 0.07778 0.06283 -0.06034 -0.15942 0.30744 101 12 H 1S 0.07333 -0.20404 -0.02801 0.07875 0.26679 102 2S -0.07778 -0.06282 -0.06033 0.15943 0.30742 103 13 C 1S 0.00432 0.01104 -0.01902 -0.00211 0.01393 104 2S 0.07904 0.49810 -0.32958 0.12444 0.32655 105 2PX 0.03314 -0.01905 0.05364 0.05203 0.14995 106 2PY -0.06330 -0.06377 -0.00152 -0.07954 0.05191 107 2PZ 0.04160 0.15034 0.05880 0.09012 -0.05991 108 3S 0.13561 -1.66487 0.63012 -0.34956 -0.66881 109 3PX -0.03394 0.12613 -0.31100 -0.08209 -0.31924 110 3PY 0.09814 -0.31455 -0.19723 0.43977 0.01357 111 3PZ -0.31215 -0.56282 0.12083 -0.12137 0.13999 112 4XX -0.01425 0.01509 -0.05131 -0.00927 -0.00070 113 4YY 0.00419 0.02062 -0.03761 0.01141 0.02726 114 4ZZ 0.03822 0.02014 0.01774 0.00895 0.02246 115 4XY -0.00045 0.00076 -0.03176 -0.00029 -0.03813 116 4XZ 0.01566 0.00324 -0.07033 0.05395 -0.03452 117 4YZ 0.01222 0.00268 -0.09866 0.01031 -0.00578 118 14 H 1S -0.06369 -0.07229 -0.06839 -0.17789 -0.00345 119 2S 0.24160 0.58729 -0.42678 0.43011 -0.11271 120 15 H 1S -0.04161 -0.06451 -0.06034 -0.04303 0.12786 121 2S 0.14288 0.45786 -0.00476 0.22150 0.23031 122 16 C 1S -0.00432 -0.01104 -0.01902 0.00211 0.01392 123 2S -0.07898 -0.49806 -0.32966 -0.12441 0.32654 124 2PX -0.03313 0.01903 0.05364 -0.05204 0.14994 125 2PY -0.06327 -0.06377 0.00151 -0.07954 -0.05191 126 2PZ -0.04156 -0.15034 0.05877 -0.09013 -0.05991 127 3S -0.13580 1.66478 0.63039 0.34950 -0.66875 128 3PX 0.03393 -0.12608 -0.31104 0.08212 -0.31915 129 3PY 0.09808 -0.31457 0.19724 0.43975 -0.01356 130 3PZ 0.31207 0.56281 0.12092 0.12135 0.13998 131 4XX 0.01425 -0.01509 -0.05131 0.00928 -0.00071 132 4YY -0.00418 -0.02062 -0.03762 -0.01140 0.02726 133 4ZZ -0.03822 -0.02014 0.01774 -0.00895 0.02246 134 4XY -0.00044 0.00076 0.03176 -0.00030 0.03812 135 4XZ -0.01566 -0.00323 -0.07033 -0.05394 -0.03453 136 4YZ 0.01222 0.00267 0.09866 0.01029 0.00578 137 17 H 1S 0.06363 0.07230 -0.06837 0.17790 -0.00344 138 2S -0.24144 -0.58723 -0.42691 -0.43007 -0.11269 139 18 H 1S 0.04160 0.06452 -0.06033 0.04304 0.12783 140 2S -0.14280 -0.45787 -0.00484 -0.22150 0.23028 141 19 O 1S -0.00191 0.00536 0.00957 -0.00388 0.00230 142 2S -0.44218 0.05133 0.19749 0.11099 0.07844 143 2PX 0.30747 0.13591 -0.02314 0.20737 0.15076 144 2PY 0.32080 0.01730 -0.06118 -0.30868 -0.20327 145 2PZ 0.05545 0.07091 -0.46928 0.37979 0.04096 146 3S 0.88665 0.00049 -0.58207 -0.26838 -0.20614 147 3PX -0.66770 -0.27111 0.06366 -0.32934 -0.23230 148 3PY -0.58690 0.03272 0.10298 0.54732 0.39026 149 3PZ -0.03984 -0.15983 0.83256 -0.60809 -0.11682 150 4XX -0.11438 0.05848 0.12336 0.13105 0.03758 151 4YY -0.08797 0.03569 -0.01002 -0.03463 -0.05757 152 4ZZ -0.20925 -0.03531 0.07687 -0.00954 0.09945 153 4XY 0.01823 0.00903 -0.06250 -0.04501 0.00809 154 4XZ 0.04242 -0.00824 -0.00815 0.08305 -0.01766 155 4YZ 0.00288 -0.00095 -0.05027 0.01995 0.00437 156 20 O 1S 0.00191 -0.00536 0.00957 0.00388 0.00230 157 2S 0.44219 -0.05135 0.19746 -0.11102 0.07845 158 2PX -0.30747 -0.13591 -0.02319 -0.20736 0.15077 159 2PY 0.32081 0.01729 0.06114 -0.30869 0.20328 160 2PZ -0.05543 -0.07087 -0.46933 -0.37972 0.04094 161 3S -0.88664 -0.00043 -0.58202 0.26847 -0.20619 162 3PX 0.66771 0.27110 0.06376 0.32932 -0.23235 163 3PY -0.58693 0.03273 -0.10290 0.54733 -0.39027 164 3PZ 0.03982 0.15976 0.83265 0.60796 -0.11679 165 4XX 0.11438 -0.05849 0.12334 -0.13107 0.03758 166 4YY 0.08797 -0.03569 -0.01002 0.03463 -0.05757 167 4ZZ 0.20925 0.03530 0.07688 0.00953 0.09945 168 4XY 0.01824 0.00902 0.06249 -0.04502 -0.00809 169 4XZ -0.04242 0.00824 -0.00816 -0.08305 -0.01765 170 4YZ 0.00288 -0.00096 0.05028 0.01994 -0.00436 171 21 C 1S 0.00000 0.00000 -0.02466 0.00000 -0.04169 172 2S -0.00002 0.00002 -0.28126 0.00002 -0.57576 173 2PX 0.00002 -0.00001 0.10806 0.00000 -0.00981 174 2PY -0.26480 -0.02691 0.00000 0.08739 0.00000 175 2PZ -0.00001 0.00000 0.02704 0.00000 -0.05577 176 3S 0.00008 -0.00002 0.36320 -0.00002 1.06255 177 3PX -0.00006 0.00002 -0.30044 0.00002 0.20848 178 3PY 0.87676 0.14619 0.00000 -0.14623 -0.00002 179 3PZ 0.00003 0.00004 -0.54719 0.00005 0.42450 180 4XX -0.00001 0.00001 -0.13634 0.00001 -0.04817 181 4YY 0.00000 0.00000 -0.00588 0.00000 -0.01400 182 4ZZ 0.00001 0.00000 0.02959 0.00000 -0.07789 183 4XY -0.00186 0.04448 0.00002 0.14407 0.00000 184 4XZ 0.00000 -0.00001 0.13336 -0.00001 0.13386 185 4YZ 0.09837 0.05020 0.00001 0.07766 0.00000 186 22 H 1S 0.00003 0.00000 0.06763 -0.00001 -0.13493 187 2S -0.00008 -0.00002 0.16593 -0.00002 -0.43867 188 23 H 1S 0.00000 0.00000 -0.00992 0.00000 0.03472 189 2S -0.00004 0.00002 -0.29404 0.00001 -0.15953 111 112 113 114 115 V V V V V Eigenvalues -- 1.17479 1.19825 1.21352 1.25605 1.30469 1 1 C 1S -0.00505 0.01179 -0.01638 0.02558 0.00935 2 2S -0.06167 0.14431 -0.32150 0.44371 0.41943 3 2PX 0.01469 -0.05474 -0.04146 -0.10437 -0.17231 4 2PY -0.01817 -0.00910 0.03477 -0.09801 -0.09357 5 2PZ 0.05510 0.03650 0.01968 0.04121 0.08133 6 3S 0.49194 -0.30643 -0.12429 -0.61256 -1.10325 7 3PX -0.18166 0.06923 0.93943 0.62841 1.47335 8 3PY -0.27443 -0.14275 1.46336 0.41769 0.36036 9 3PZ -0.09468 -0.03561 -0.50098 -0.33552 -0.75807 10 4XX -0.08954 0.00364 -0.07174 0.03310 0.03936 11 4YY -0.00036 0.02319 -0.01596 0.08121 0.00825 12 4ZZ 0.08226 -0.00536 0.02684 -0.08133 -0.01978 13 4XY -0.00879 -0.07273 -0.03842 0.02552 -0.05783 14 4XZ -0.07757 -0.03592 0.03050 -0.02141 -0.03408 15 4YZ -0.02507 -0.09593 0.01666 0.14071 0.03476 16 2 C 1S -0.00227 -0.00361 0.01385 -0.01913 -0.01427 17 2S -0.05292 -0.12486 0.43827 -0.30708 -0.11350 18 2PX 0.01350 0.04333 0.13002 -0.00845 0.07795 19 2PY -0.04581 -0.08810 0.18781 0.02970 -0.36937 20 2PZ 0.02814 -0.00383 -0.08150 -0.03380 -0.04037 21 3S 0.10741 0.02064 -0.72133 0.96407 2.50028 22 3PX -0.50421 -0.11054 -0.58083 0.26085 -0.17243 23 3PY 0.32739 0.45493 -1.81887 -0.67037 1.00365 24 3PZ -1.08360 -0.60153 0.19967 0.74872 0.07470 25 4XX 0.07057 -0.01042 0.00221 0.00827 0.05407 26 4YY -0.02623 -0.02329 0.15377 0.01610 -0.08087 27 4ZZ -0.06140 0.00158 -0.07776 -0.07242 0.05701 28 4XY -0.08536 0.03406 0.03576 -0.00121 -0.01687 29 4XZ 0.07763 -0.06795 -0.01928 -0.07083 -0.02300 30 4YZ -0.12130 0.06530 -0.04058 -0.01517 0.06760 31 3 C 1S 0.00226 -0.00361 -0.01385 -0.01913 0.01427 32 2S 0.05287 -0.12481 -0.43833 -0.30704 0.11347 33 2PX -0.01350 0.04335 -0.13001 -0.00845 -0.07795 34 2PY -0.04580 0.08809 0.18782 -0.02974 -0.36937 35 2PZ -0.02813 -0.00385 0.08150 -0.03380 0.04038 36 3S -0.10731 0.02063 0.72145 0.96385 -2.50017 37 3PX 0.50425 -0.11067 0.58083 0.26084 0.17243 38 3PY 0.32731 -0.45475 -1.81889 0.67055 1.00361 39 3PZ 1.08345 -0.60161 -0.19969 0.74873 -0.07477 40 4XX -0.07057 -0.01041 -0.00221 0.00826 -0.05408 41 4YY 0.02622 -0.02327 -0.15377 0.01611 0.08086 42 4ZZ 0.06141 0.00156 0.07775 -0.07243 -0.05700 43 4XY -0.08537 -0.03406 0.03575 0.00120 -0.01688 44 4XZ -0.07764 -0.06794 0.01927 -0.07083 0.02300 45 4YZ -0.12130 -0.06528 -0.04058 0.01517 0.06758 46 4 C 1S 0.00506 0.01179 0.01639 0.02558 -0.00935 47 2S 0.06171 0.14429 0.32154 0.44364 -0.41946 48 2PX -0.01469 -0.05474 0.04145 -0.10436 0.17233 49 2PY -0.01817 0.00910 0.03477 0.09800 -0.09358 50 2PZ -0.05509 0.03651 -0.01967 0.04120 -0.08132 51 3S -0.49209 -0.30651 0.12419 -0.61242 1.10324 52 3PX 0.18168 0.06935 -0.93938 0.62838 -1.47339 53 3PY -0.27435 0.14255 1.46337 -0.41774 0.36044 54 3PZ 0.09468 -0.03570 0.50091 -0.33547 0.75806 55 4XX 0.08954 0.00362 0.07174 0.03309 -0.03936 56 4YY 0.00037 0.02319 0.01597 0.08120 -0.00826 57 4ZZ -0.08226 -0.00535 -0.02685 -0.08132 0.01977 58 4XY -0.00878 0.07273 -0.03842 -0.02552 -0.05783 59 4XZ 0.07756 -0.03592 -0.03051 -0.02141 0.03409 60 4YZ -0.02505 0.09593 0.01666 -0.14071 0.03477 61 5 H 1S 0.03467 0.07469 -0.46321 -0.12947 -0.24790 62 2S 0.02167 0.01519 -0.65358 -0.24064 -0.49446 63 6 H 1S -0.03465 0.07463 0.46321 -0.12948 0.24791 64 2S -0.02165 0.01511 0.65357 -0.24066 0.49448 65 7 C 1S 0.01630 0.00719 0.03865 -0.02485 0.02989 66 2S 0.09264 0.08307 0.53166 -0.52154 0.52079 67 2PX 0.08451 -0.05254 -0.01391 -0.11810 0.07332 68 2PY 0.01653 -0.03181 -0.02144 -0.05941 -0.01945 69 2PZ -0.23968 0.18397 -0.11192 0.01815 0.15221 70 3S -0.12879 0.02886 -2.58031 1.06303 -0.96267 71 3PX -1.49418 -0.17862 0.21179 0.59894 -0.59195 72 3PY -0.60389 -0.05154 1.12585 0.57248 -0.14915 73 3PZ 1.39972 -0.20416 0.15099 -0.38105 -0.74390 74 4XX -0.04263 0.01144 -0.00122 -0.04700 0.09448 75 4YY 0.00881 -0.02484 0.00279 0.01505 0.02460 76 4ZZ 0.10847 0.04233 0.04417 -0.05695 -0.05436 77 4XY 0.02894 -0.17139 -0.04569 -0.04231 0.02561 78 4XZ -0.04733 0.05453 0.01123 -0.00903 -0.00402 79 4YZ 0.04138 -0.00177 -0.02253 0.01402 0.02733 80 8 H 1S 0.32806 0.05594 0.12608 -0.22860 -0.00251 81 2S 0.54434 -0.25639 0.23098 -0.35254 -0.03255 82 9 C 1S -0.01630 0.00719 -0.03865 -0.02485 -0.02989 83 2S -0.09265 0.08317 -0.53168 -0.52154 -0.52074 84 2PX -0.08452 -0.05253 0.01390 -0.11811 -0.07331 85 2PY 0.01653 0.03181 -0.02143 0.05941 -0.01945 86 2PZ 0.23970 0.18394 0.11194 0.01814 -0.15221 87 3S 0.12880 0.02846 2.58038 1.06292 0.96257 88 3PX 1.49414 -0.17877 -0.21182 0.59904 0.59186 89 3PY -0.60387 0.05144 1.12582 -0.57258 -0.14910 90 3PZ -1.39971 -0.20402 -0.15104 -0.38103 0.74393 91 4XX 0.04263 0.01144 0.00122 -0.04701 -0.09447 92 4YY -0.00882 -0.02484 -0.00279 0.01505 -0.02460 93 4ZZ -0.10846 0.04235 -0.04416 -0.05695 0.05435 94 4XY 0.02896 0.17139 -0.04567 0.04232 0.02562 95 4XZ 0.04734 0.05452 -0.01122 -0.00903 0.00403 96 4YZ 0.04138 0.00177 -0.02254 -0.01402 0.02734 97 10 H 1S -0.32805 0.05598 -0.12609 -0.22860 0.00253 98 2S -0.54437 -0.25630 -0.23103 -0.35254 0.03258 99 11 H 1S 0.07849 -0.09564 -0.42773 0.08167 0.35284 100 2S 0.13005 -0.23877 -0.67602 0.05615 0.67343 101 12 H 1S -0.07852 -0.09569 0.42771 0.08162 -0.35287 102 2S -0.13010 -0.23883 0.67599 0.05606 -0.67345 103 13 C 1S 0.01977 -0.04058 -0.02856 0.01597 -0.02454 104 2S 0.21533 -0.81107 -0.42951 0.30093 -0.41147 105 2PX 0.21260 0.02924 -0.03175 -0.25108 -0.07998 106 2PY 0.00271 -0.05744 0.00619 0.03097 -0.04155 107 2PZ 0.04717 0.05353 -0.09396 0.03007 0.04781 108 3S -1.16820 1.78889 2.17743 -1.15691 1.10862 109 3PX -1.51216 0.03007 -0.27208 0.53885 0.18108 110 3PY 0.28704 -0.16573 1.12479 0.15609 -0.51390 111 3PZ 0.02681 -0.37731 0.26988 0.37545 -0.08530 112 4XX 0.02511 0.02370 -0.02792 -0.02334 -0.03106 113 4YY 0.01086 -0.05225 0.00521 0.02722 -0.02695 114 4ZZ -0.01353 -0.10951 -0.02142 0.02637 0.01764 115 4XY -0.02172 0.02274 -0.03055 0.13022 -0.01476 116 4XZ 0.14418 0.04684 0.00268 0.08018 -0.03178 117 4YZ 0.03126 0.11112 0.06227 -0.07719 -0.06594 118 14 H 1S -0.14819 -0.11373 -0.16810 0.06686 -0.15966 119 2S -0.14157 -0.21264 -0.14829 0.41110 -0.16197 120 15 H 1S 0.42162 -0.12337 -0.01788 0.04584 -0.16294 121 2S 0.44839 -0.24323 -0.15061 -0.25160 -0.32842 122 16 C 1S -0.01977 -0.04058 0.02855 0.01597 0.02454 123 2S -0.21546 -0.81110 0.42942 0.30092 0.41145 124 2PX -0.21259 0.02926 0.03173 -0.25108 0.07999 125 2PY 0.00272 0.05744 0.00620 -0.03097 -0.04155 126 2PZ -0.04716 0.05352 0.09397 0.03007 -0.04781 127 3S 1.16850 1.78903 -2.17727 -1.15681 -1.10859 128 3PX 1.51216 0.02987 0.27213 0.53887 -0.18112 129 3PY 0.28706 0.16556 1.12479 -0.15619 -0.51391 130 3PZ -0.02688 -0.37728 -0.26993 0.37547 0.08530 131 4XX -0.02511 0.02370 0.02792 -0.02334 0.03107 132 4YY -0.01087 -0.05225 -0.00521 0.02722 0.02694 133 4ZZ 0.01351 -0.10951 0.02140 0.02637 -0.01765 134 4XY -0.02172 -0.02274 -0.03056 -0.13021 -0.01475 135 4XZ -0.14417 0.04686 -0.00267 0.08018 0.03178 136 4YZ 0.03125 -0.11114 0.06227 0.07719 -0.06597 137 17 H 1S 0.14817 -0.11377 0.16808 0.06686 0.15967 138 2S 0.14154 -0.21266 0.14829 0.41111 0.16195 139 18 H 1S -0.42164 -0.12333 0.01786 0.04584 0.16295 140 2S -0.44842 -0.24320 0.15057 -0.25160 0.32843 141 19 O 1S -0.00940 0.02306 -0.01091 0.00353 -0.01065 142 2S -0.13891 0.31579 -0.25120 -0.03083 -0.30768 143 2PX -0.13198 0.22477 0.03720 -0.03240 -0.16489 144 2PY 0.07342 -0.02272 -0.12408 -0.22457 -0.08268 145 2PZ 0.25765 0.15965 -0.00413 0.05272 0.10602 146 3S 0.79151 -0.83145 0.39427 -0.21730 0.44253 147 3PX 0.59104 -0.35789 -0.23505 0.06049 0.24264 148 3PY -0.08349 -0.08088 0.15652 0.37558 0.17072 149 3PZ -0.46945 -0.26077 0.17664 -0.21340 -0.33894 150 4XX -0.09242 0.16884 -0.10424 0.01679 -0.10628 151 4YY -0.03942 -0.05048 -0.11917 -0.10681 -0.13143 152 4ZZ 0.01084 0.17088 0.00232 0.10933 -0.01010 153 4XY 0.01261 -0.04248 0.01040 -0.01601 -0.00914 154 4XZ -0.05945 -0.05680 0.05380 0.01429 0.11539 155 4YZ 0.04370 0.08440 -0.00203 0.00746 0.09346 156 20 O 1S 0.00941 0.02306 0.01091 0.00353 0.01065 157 2S 0.13895 0.31574 0.25125 -0.03083 0.30770 158 2PX 0.13200 0.22476 -0.03717 -0.03238 0.16489 159 2PY 0.07339 0.02273 -0.12405 0.22458 -0.08269 160 2PZ -0.25765 0.15969 0.00414 0.05270 -0.10603 161 3S -0.79162 -0.83131 -0.39444 -0.21730 -0.44257 162 3PX -0.59106 -0.35785 0.23498 0.06043 -0.24264 163 3PY -0.08343 0.08086 0.15650 -0.37559 0.17075 164 3PZ 0.46947 -0.26082 -0.17665 -0.21334 0.33899 165 4XX 0.09244 0.16882 0.10427 0.01679 0.10628 166 4YY 0.03942 -0.05051 0.11916 -0.10681 0.13144 167 4ZZ -0.01082 0.17088 -0.00229 0.10933 0.01010 168 4XY 0.01261 0.04248 0.01041 0.01601 -0.00913 169 4XZ 0.05944 -0.05680 -0.05381 0.01429 -0.11540 170 4YZ 0.04370 -0.08440 -0.00204 -0.00745 0.09347 171 21 C 1S 0.00000 -0.01401 0.00000 -0.05593 0.00000 172 2S 0.00002 -0.14847 -0.00004 -0.93649 0.00003 173 2PX 0.00002 0.24139 0.00001 -0.19701 0.00001 174 2PY -0.04374 0.00000 0.00453 0.00000 0.03502 175 2PZ 0.00000 -0.10912 -0.00001 -0.06738 0.00000 176 3S 0.00001 0.81860 0.00009 1.91963 -0.00006 177 3PX -0.00002 0.08353 0.00002 0.56453 -0.00003 178 3PY -0.39171 0.00000 0.42449 -0.00004 -0.18573 179 3PZ -0.00002 0.24063 0.00003 0.45147 -0.00003 180 4XX 0.00000 -0.06410 -0.00001 -0.03807 -0.00001 181 4YY 0.00001 0.12417 0.00001 -0.00041 0.00000 182 4ZZ 0.00000 -0.10796 -0.00001 -0.08815 0.00000 183 4XY -0.10302 0.00001 -0.00679 0.00000 -0.08789 184 4XZ 0.00001 0.16363 0.00002 0.11305 0.00000 185 4YZ -0.00682 0.00000 -0.07912 0.00000 -0.04999 186 22 H 1S 0.00000 -0.06618 -0.00001 -0.24187 0.00001 187 2S 0.00001 -0.19862 -0.00003 -0.60158 0.00002 188 23 H 1S 0.00001 0.17139 0.00001 -0.10946 0.00000 189 2S -0.00002 -0.28952 -0.00002 -0.00541 -0.00001 116 117 118 119 120 V V V V V Eigenvalues -- 1.33021 1.37306 1.39221 1.48524 1.48891 1 1 C 1S -0.00279 -0.01581 0.00309 0.01408 0.00837 2 2S -0.05565 -0.28929 0.08670 0.23281 0.17365 3 2PX 0.06073 0.01325 -0.05214 -0.06927 -0.09097 4 2PY 0.03364 0.01316 0.00901 -0.01444 -0.09322 5 2PZ -0.01715 -0.04433 -0.01292 -0.00082 -0.12386 6 3S -0.27130 0.53352 -0.12599 -1.01536 0.01045 7 3PX 0.01633 -0.38500 -0.00604 0.58393 0.49948 8 3PY -0.18505 0.49096 -0.03188 0.94655 0.55074 9 3PZ -0.06237 0.05435 0.02050 -0.26692 -0.23686 10 4XX 0.11368 -0.04490 -0.01317 -0.03219 -0.01620 11 4YY -0.00671 -0.01591 0.00007 -0.01085 0.04297 12 4ZZ -0.11171 0.03140 0.01514 0.05084 -0.03525 13 4XY 0.01474 0.03328 -0.12100 -0.02239 -0.18488 14 4XZ 0.09161 0.01996 -0.00002 -0.08571 -0.12401 15 4YZ -0.06988 0.00601 -0.17672 0.01863 -0.37973 16 2 C 1S -0.02352 0.01429 0.03462 0.00859 -0.04603 17 2S -0.30143 0.13401 0.64640 0.12885 -0.60427 18 2PX -0.04877 0.01047 -0.16801 0.11765 0.00621 19 2PY 0.03309 0.12051 -0.00803 -0.12062 0.07928 20 2PZ 0.01151 -0.08774 -0.00396 -0.07853 -0.08649 21 3S 1.21159 -0.87768 -1.62096 -0.02694 2.08112 22 3PX 0.16350 0.08622 0.34377 -0.34204 -0.37263 23 3PY -0.08082 -0.87237 -0.09125 0.21372 -0.64615 24 3PZ 0.16475 0.83022 -0.42545 0.32506 0.90467 25 4XX -0.13192 -0.07103 0.02909 0.07330 -0.12522 26 4YY -0.01573 0.08151 0.01035 -0.00413 0.03190 27 4ZZ 0.11554 0.00184 0.01694 -0.04005 0.04467 28 4XY 0.09474 0.00472 0.03800 -0.12334 -0.12613 29 4XZ -0.03951 0.05552 -0.04722 0.03071 0.00687 30 4YZ 0.19703 0.04255 -0.02752 -0.05240 0.05839 31 3 C 1S -0.02352 -0.01429 0.03462 -0.00856 -0.04604 32 2S -0.30145 -0.13401 0.64639 -0.12841 -0.60437 33 2PX -0.04877 -0.01046 -0.16801 -0.11766 0.00613 34 2PY -0.03305 0.12051 0.00803 -0.12056 -0.07937 35 2PZ 0.01151 0.08773 -0.00395 0.07859 -0.08643 36 3S 1.21183 0.87763 -1.62095 0.02544 2.08119 37 3PX 0.16349 -0.08623 0.34377 0.34230 -0.37239 38 3PY 0.08071 -0.87241 0.09121 0.21327 0.64633 39 3PZ 0.16472 -0.83022 -0.42547 -0.32568 0.90443 40 4XX -0.13191 0.07104 0.02909 -0.07322 -0.12528 41 4YY -0.01575 -0.08151 0.01035 0.00411 0.03190 42 4ZZ 0.11555 -0.00185 0.01694 0.04002 0.04471 43 4XY -0.09475 0.00472 -0.03800 -0.12343 0.12606 44 4XZ -0.03952 -0.05552 -0.04722 -0.03071 0.00684 45 4YZ -0.19703 0.04255 0.02752 -0.05236 -0.05843 46 4 C 1S -0.00279 0.01581 0.00309 -0.01408 0.00836 47 2S -0.05561 0.28928 0.08672 -0.23293 0.17353 48 2PX 0.06071 -0.01325 -0.05214 0.06933 -0.09092 49 2PY -0.03363 0.01316 -0.00901 -0.01451 0.09321 50 2PZ -0.01714 0.04433 -0.01292 0.00090 -0.12386 51 3S -0.27137 -0.53350 -0.12609 1.01538 0.01097 52 3PX 0.01648 0.38499 -0.00604 -0.58427 0.49913 53 3PY 0.18506 0.49096 0.03187 0.94693 -0.55016 54 3PZ -0.06245 -0.05435 0.02050 0.26706 -0.23667 55 4XX 0.11369 0.04490 -0.01316 0.03220 -0.01616 56 4YY -0.00671 0.01591 0.00007 0.01082 0.04299 57 4ZZ -0.11171 -0.03140 0.01513 -0.05081 -0.03530 58 4XY -0.01473 0.03328 0.12100 -0.02251 0.18486 59 4XZ 0.09161 -0.01996 -0.00002 0.08580 -0.12395 60 4YZ 0.06987 0.00600 0.17672 0.01838 0.37975 61 5 H 1S -0.00294 -0.06823 0.04545 -0.17010 -0.21541 62 2S 0.04676 -0.07362 0.02363 -0.30874 -0.31196 63 6 H 1S -0.00296 0.06823 0.04546 0.17025 -0.21529 64 2S 0.04671 0.07363 0.02364 0.30895 -0.31176 65 7 C 1S 0.00507 0.00987 0.01215 0.01547 0.01873 66 2S 0.06412 -0.00610 0.22450 0.30036 0.24471 67 2PX 0.04340 -0.03675 0.08099 -0.03888 -0.07003 68 2PY -0.02074 0.00007 -0.04600 0.02594 -0.05130 69 2PZ -0.07397 0.07987 0.03590 -0.01924 0.07458 70 3S -0.32284 -0.04027 -0.66248 -1.06568 -0.90848 71 3PX -0.25796 -0.23443 0.41593 0.78013 0.37773 72 3PY -0.00817 1.77346 -0.13998 0.09123 0.07290 73 3PZ 0.00738 -0.43298 -0.06942 0.08043 -0.69627 74 4XX 0.15449 0.16715 -0.13105 -0.04213 0.02603 75 4YY -0.00810 -0.02508 0.03527 0.01326 0.08433 76 4ZZ -0.14891 -0.10567 0.09729 0.03751 -0.09240 77 4XY -0.10645 -0.00771 -0.06092 0.10807 0.08861 78 4XZ 0.13201 -0.03071 0.05745 -0.04550 -0.12941 79 4YZ -0.18973 -0.05542 0.08884 -0.05183 -0.06818 80 8 H 1S -0.00609 -0.18128 0.09587 0.07167 -0.03621 81 2S 0.14131 -0.44150 0.04721 0.17520 -0.13579 82 9 C 1S 0.00507 -0.00987 0.01215 -0.01548 0.01872 83 2S 0.06416 0.00610 0.22448 -0.30053 0.24449 84 2PX 0.04341 0.03675 0.08099 0.03893 -0.07001 85 2PY 0.02073 0.00006 0.04600 0.02590 0.05132 86 2PZ -0.07396 -0.07986 0.03590 0.01919 0.07459 87 3S -0.32291 0.04030 -0.66241 1.06634 -0.90775 88 3PX -0.25802 0.23443 0.41596 -0.78040 0.37724 89 3PY 0.00825 1.77347 0.14006 0.09127 -0.07282 90 3PZ 0.00734 0.43297 -0.06939 -0.07996 -0.69634 91 4XX 0.15449 -0.16715 -0.13106 0.04211 0.02606 92 4YY -0.00809 0.02508 0.03527 -0.01332 0.08432 93 4ZZ -0.14892 0.10567 0.09730 -0.03745 -0.09243 94 4XY 0.10645 -0.00771 0.06092 0.10813 -0.08855 95 4XZ 0.13201 0.03070 0.05745 0.04558 -0.12938 96 4YZ 0.18972 -0.05542 -0.08884 -0.05187 0.06814 97 10 H 1S -0.00608 0.18128 0.09588 -0.07165 -0.03626 98 2S 0.14132 0.44150 0.04722 -0.17511 -0.13591 99 11 H 1S -0.12969 -0.22676 0.20373 0.00681 -0.11319 100 2S -0.05313 -0.33719 0.26308 0.14152 0.04847 101 12 H 1S -0.12965 0.22676 0.20374 -0.00672 -0.11319 102 2S -0.05307 0.33718 0.26309 -0.14155 0.04838 103 13 C 1S 0.02622 0.00139 -0.02749 -0.00130 0.02363 104 2S 0.20720 0.04904 -0.24044 -0.09397 0.14873 105 2PX -0.03449 -0.07916 -0.09248 0.01159 0.01585 106 2PY 0.02552 0.01980 0.00396 -0.00960 -0.00455 107 2PZ -0.05258 -0.04280 -0.07052 0.01856 0.15395 108 3S -0.83015 0.36862 1.19129 0.28615 -1.45237 109 3PX 0.00332 0.72362 0.11232 -0.23005 -0.04767 110 3PY 0.23951 0.01602 -0.33222 -0.10216 0.41034 111 3PZ 0.20053 -0.11415 -0.22562 -0.03267 0.34545 112 4XX 0.11459 -0.00425 -0.04482 0.00593 -0.02543 113 4YY 0.03054 0.00588 -0.02923 -0.00582 0.01739 114 4ZZ -0.10853 0.01006 0.02031 0.00334 0.00847 115 4XY 0.02548 0.00919 -0.00959 -0.01890 -0.04834 116 4XZ 0.03736 -0.05086 -0.05077 0.02372 -0.06502 117 4YZ 0.18545 0.01571 0.02145 0.00980 -0.09176 118 14 H 1S 0.16539 0.14186 -0.08944 -0.04448 0.12120 119 2S 0.04811 0.17007 -0.07695 -0.12155 0.06086 120 15 H 1S 0.17531 -0.13051 -0.05692 -0.00754 0.11145 121 2S 0.01143 -0.15079 -0.21667 0.00978 0.15174 122 16 C 1S 0.02622 -0.00139 -0.02749 0.00128 0.02363 123 2S 0.20716 -0.04906 -0.24043 0.09386 0.14880 124 2PX -0.03450 0.07917 -0.09247 -0.01161 0.01584 125 2PY -0.02552 0.01981 -0.00396 -0.00961 0.00455 126 2PZ -0.05257 0.04280 -0.07052 -0.01867 0.15394 127 3S -0.83008 -0.36856 1.19125 -0.28513 -1.45259 128 3PX 0.00331 -0.72363 0.11228 0.23008 -0.04753 129 3PY -0.23946 0.01603 0.33223 -0.10188 -0.41039 130 3PZ 0.20055 0.11413 -0.22563 0.03242 0.34548 131 4XX 0.11459 0.00425 -0.04482 -0.00591 -0.02543 132 4YY 0.03053 -0.00589 -0.02923 0.00581 0.01739 133 4ZZ -0.10853 -0.01006 0.02032 -0.00334 0.00846 134 4XY -0.02548 0.00919 0.00959 -0.01893 0.04833 135 4XZ 0.03736 0.05086 -0.05076 -0.02368 -0.06503 136 4YZ -0.18545 0.01571 -0.02145 0.00974 0.09177 137 17 H 1S 0.16538 -0.14186 -0.08945 0.04439 0.12123 138 2S 0.04809 -0.17009 -0.07696 0.12151 0.06094 139 18 H 1S 0.17530 0.13050 -0.05691 0.00746 0.11145 140 2S 0.01141 0.15079 -0.21666 -0.00989 0.15174 141 19 O 1S 0.00323 0.01826 0.00800 0.01340 -0.02292 142 2S -0.00561 0.25286 -0.02546 0.15229 -0.29495 143 2PX -0.15175 -0.33711 -0.36426 -0.05121 0.01958 144 2PY -0.02574 0.19482 0.09166 0.04121 -0.04653 145 2PZ -0.16742 0.26160 0.06041 -0.09359 0.08206 146 3S -0.14640 -0.80502 -0.34018 -0.70624 1.07918 147 3PX 0.32700 1.14604 1.13866 -0.06169 0.08879 148 3PY -0.00609 -0.79654 -0.49074 -0.08233 0.25233 149 3PZ 0.38070 -0.92663 -0.39664 0.43366 -0.21636 150 4XX -0.08731 0.06795 0.02586 0.18659 -0.10144 151 4YY -0.01780 0.17929 -0.05960 0.01680 -0.03734 152 4ZZ 0.11038 -0.03942 0.04396 -0.07889 -0.10448 153 4XY -0.08235 -0.08081 -0.10289 -0.26938 0.08042 154 4XZ -0.09743 0.04228 0.06770 -0.04355 0.02489 155 4YZ -0.11393 0.05692 0.02284 -0.21742 -0.02706 156 20 O 1S 0.00323 -0.01826 0.00800 -0.01339 -0.02293 157 2S -0.00563 -0.25286 -0.02545 -0.15208 -0.29503 158 2PX -0.15176 0.33712 -0.36426 0.05120 0.01962 159 2PY 0.02575 0.19482 -0.09166 0.04118 0.04656 160 2PZ -0.16742 -0.26160 0.06040 0.09353 0.08211 161 3S -0.14635 0.80505 -0.34019 0.70547 1.07960 162 3PX 0.32699 -1.14609 1.13863 0.06162 0.08880 163 3PY 0.00606 -0.79654 0.49072 -0.08216 -0.25239 164 3PZ 0.38070 0.92665 -0.39661 -0.43350 -0.21664 165 4XX -0.08732 -0.06795 0.02587 -0.18652 -0.10156 166 4YY -0.01781 -0.17929 -0.05960 -0.01677 -0.03734 167 4ZZ 0.11038 0.03941 0.04396 0.07896 -0.10442 168 4XY 0.08235 -0.08081 0.10289 -0.26932 -0.08061 169 4XZ -0.09743 -0.04227 0.06769 0.04353 0.02491 170 4YZ 0.11392 0.05692 -0.02283 -0.21743 0.02692 171 21 C 1S -0.00618 0.00000 -0.05684 0.00000 -0.01392 172 2S -0.18993 0.00003 -0.86704 0.00002 -0.07636 173 2PX -0.00946 0.00000 0.00349 0.00003 -0.09804 174 2PY 0.00000 -0.24663 0.00000 0.04937 0.00002 175 2PZ 0.01136 0.00000 -0.00953 0.00001 -0.00771 176 3S 0.35505 -0.00008 3.33258 0.00003 -0.09112 177 3PX -0.20180 -0.00002 0.06632 -0.00013 0.37085 178 3PY -0.00001 -1.43272 -0.00002 0.07983 0.00002 179 3PZ -0.33875 0.00000 -0.51493 -0.00014 0.38663 180 4XX -0.13367 0.00000 -0.08174 -0.00002 0.06435 181 4YY 0.03340 0.00000 0.07175 0.00003 -0.08707 182 4ZZ 0.07886 0.00000 0.01535 0.00000 -0.00564 183 4XY 0.00000 -0.13385 0.00000 0.37362 0.00012 184 4XZ 0.03232 0.00000 -0.04733 0.00002 -0.05189 185 4YZ 0.00001 0.17721 0.00000 0.39239 0.00013 186 22 H 1S 0.09213 0.00001 -0.28900 0.00003 -0.09468 187 2S -0.04111 0.00001 -0.25160 0.00006 -0.15872 188 23 H 1S -0.06762 0.00001 -0.35701 -0.00002 0.06223 189 2S -0.09452 0.00001 -0.45958 -0.00008 0.22567 121 122 123 124 125 V V V V V Eigenvalues -- 1.53244 1.58331 1.60899 1.62664 1.63874 1 1 C 1S 0.00756 -0.00324 -0.01476 0.01657 -0.00160 2 2S 0.30218 0.00712 -0.30086 0.27570 -0.30636 3 2PX -0.16144 -0.12755 0.11912 -0.04511 0.16402 4 2PY -0.06757 0.01351 -0.04026 0.05794 0.11941 5 2PZ 0.08336 -0.03525 0.03220 0.11674 -0.13246 6 3S 0.15492 0.25106 1.57522 -1.76234 -0.56651 7 3PX 0.37007 -0.24717 -0.92429 1.04132 -0.34943 8 3PY 0.49357 -0.01797 -0.79619 1.15975 -0.85688 9 3PZ -0.07324 0.05645 0.35766 -0.67315 0.24012 10 4XX -0.10803 -0.07670 0.06830 0.24413 -0.07411 11 4YY 0.05956 -0.00545 0.01692 -0.03337 -0.01282 12 4ZZ 0.02655 0.08307 -0.08310 -0.21927 0.10221 13 4XY -0.01162 -0.18237 -0.02666 -0.01144 0.06178 14 4XZ -0.09618 0.09031 0.09466 0.12508 -0.03474 15 4YZ 0.16890 -0.17823 -0.06146 -0.03662 -0.04652 16 2 C 1S 0.02480 0.06380 -0.00145 0.00183 -0.04100 17 2S 0.25597 0.69722 -0.14805 0.23027 -0.45453 18 2PX 0.01908 0.03988 -0.00372 0.03433 -0.06257 19 2PY 0.04103 -0.00764 0.03930 -0.05663 -0.06715 20 2PZ 0.00837 -0.05242 -0.03036 0.01276 -0.00162 21 3S -0.89444 -2.81486 -0.54878 0.38542 1.76495 22 3PX -0.40154 0.81443 -0.31524 -0.00096 0.29048 23 3PY -0.31990 0.00990 0.34987 -0.41268 0.60029 24 3PZ -0.24280 0.61510 -0.61749 0.08860 -0.06714 25 4XX 0.06055 -0.00950 -0.10583 -0.22574 0.08621 26 4YY 0.03787 0.02312 -0.00924 0.04345 -0.07218 27 4ZZ -0.07699 0.03996 0.10350 0.19466 -0.03820 28 4XY -0.02740 0.15287 0.16100 -0.04469 0.14691 29 4XZ 0.04535 -0.13971 -0.16005 -0.04618 -0.13669 30 4YZ 0.00090 -0.03044 0.18713 0.26886 -0.09671 31 3 C 1S 0.02480 0.06380 0.00145 -0.00183 -0.04100 32 2S 0.25595 0.69722 0.14803 -0.23024 -0.45455 33 2PX 0.01908 0.03988 0.00372 -0.03433 -0.06258 34 2PY -0.04104 0.00764 0.03930 -0.05663 0.06714 35 2PZ 0.00837 -0.05242 0.03037 -0.01276 -0.00163 36 3S -0.89447 -2.81480 0.54886 -0.38551 1.76492 37 3PX -0.40156 0.81443 0.31521 0.00097 0.29048 38 3PY 0.31988 -0.00985 0.34985 -0.41261 -0.60032 39 3PZ -0.24284 0.61512 0.61745 -0.08856 -0.06714 40 4XX 0.06055 -0.00950 0.10584 0.22572 0.08621 41 4YY 0.03787 0.02312 0.00924 -0.04343 -0.07218 42 4ZZ -0.07699 0.03995 -0.10352 -0.19466 -0.03821 43 4XY 0.02740 -0.15286 0.16100 -0.04467 -0.14692 44 4XZ 0.04535 -0.13970 0.16005 0.04618 -0.13668 45 4YZ -0.00091 0.03044 0.18713 0.26885 0.09672 46 4 C 1S 0.00755 -0.00323 0.01476 -0.01657 -0.00161 47 2S 0.30216 0.00715 0.30087 -0.27569 -0.30639 48 2PX -0.16143 -0.12756 -0.11912 0.04511 0.16402 49 2PY 0.06757 -0.01351 -0.04026 0.05795 -0.11940 50 2PZ 0.08336 -0.03524 -0.03220 -0.11674 -0.13246 51 3S 0.15504 0.25085 -1.57525 1.76238 -0.56636 52 3PX 0.37001 -0.24709 0.92430 -1.04129 -0.34952 53 3PY -0.49351 0.01787 -0.79619 1.15970 0.85698 54 3PZ -0.07319 0.05640 -0.35764 0.67309 0.24013 55 4XX -0.10803 -0.07670 -0.06830 -0.24411 -0.07412 56 4YY 0.05956 -0.00545 -0.01692 0.03336 -0.01282 57 4ZZ 0.02655 0.08306 0.08310 0.21925 0.10221 58 4XY 0.01162 0.18237 -0.02667 -0.01145 -0.06178 59 4XZ -0.09618 0.09030 -0.09467 -0.12508 -0.03474 60 4YZ -0.16890 0.17823 -0.06148 -0.03660 0.04652 61 5 H 1S -0.06311 0.14050 0.14794 -0.25829 0.18379 62 2S -0.26592 0.05905 0.32798 -0.48081 0.40237 63 6 H 1S -0.06310 0.14049 -0.14794 0.25826 0.18381 64 2S -0.26589 0.05901 -0.32798 0.48078 0.40240 65 7 C 1S 0.02076 -0.06969 0.03398 -0.00463 0.03851 66 2S 0.36673 -0.82505 0.34006 0.00219 0.65704 67 2PX -0.05893 0.03016 0.03611 0.02781 0.08032 68 2PY -0.06479 0.04416 0.05921 -0.01740 -0.08675 69 2PZ 0.19181 0.02978 -0.07423 -0.11862 0.10712 70 3S -0.92248 3.39723 -0.86510 -0.51843 -1.50789 71 3PX 0.57257 0.07305 -1.06177 0.12812 0.00821 72 3PY -0.02994 0.97212 0.26214 0.26216 -0.24862 73 3PZ -0.73189 0.37293 0.92724 0.50258 -0.23950 74 4XX 0.13736 0.07082 0.07260 -0.03294 0.00334 75 4YY 0.06346 -0.06008 -0.04484 -0.00284 0.05006 76 4ZZ -0.20000 -0.05308 0.03337 0.01619 -0.03313 77 4XY 0.10077 0.00755 -0.15271 -0.04271 0.04890 78 4XZ 0.05020 -0.04642 -0.00296 -0.02552 -0.00389 79 4YZ -0.17304 0.02561 -0.14534 -0.02068 0.04013 80 8 H 1S 0.01447 -0.33315 0.19273 0.09847 0.19476 81 2S -0.21495 -0.34828 0.33420 0.22150 0.12190 82 9 C 1S 0.02076 -0.06970 -0.03397 0.00463 0.03851 83 2S 0.36675 -0.82505 -0.34002 -0.00222 0.65704 84 2PX -0.05893 0.03016 -0.03612 -0.02781 0.08032 85 2PY 0.06479 -0.04415 0.05922 -0.01741 0.08675 86 2PZ 0.19181 0.02978 0.07424 0.11863 0.10712 87 3S -0.92254 3.39721 0.86493 0.51856 -1.50784 88 3PX 0.57254 0.07309 1.06182 -0.12816 0.00815 89 3PY 0.02992 -0.97212 0.26216 0.26212 0.24863 90 3PZ -0.73186 0.37291 -0.92727 -0.50259 -0.23949 91 4XX 0.13736 0.07082 -0.07259 0.03293 0.00335 92 4YY 0.06346 -0.06008 0.04484 0.00285 0.05005 93 4ZZ -0.20000 -0.05308 -0.03338 -0.01619 -0.03313 94 4XY -0.10077 -0.00756 -0.15270 -0.04272 -0.04889 95 4XZ 0.05021 -0.04642 0.00297 0.02550 -0.00389 96 4YZ 0.17304 -0.02561 -0.14534 -0.02068 -0.04013 97 10 H 1S 0.01447 -0.33316 -0.19271 -0.09848 0.19476 98 2S -0.21495 -0.34829 -0.33419 -0.22152 0.12190 99 11 H 1S 0.17010 0.31373 0.03014 -0.03993 -0.29756 100 2S 0.20296 0.18941 0.08428 -0.09519 -0.36687 101 12 H 1S 0.17010 0.31373 -0.03015 0.03995 -0.29756 102 2S 0.20297 0.18940 -0.08430 0.09522 -0.36686 103 13 C 1S -0.04700 -0.00603 0.05354 -0.02037 0.01565 104 2S -0.68487 -0.01422 0.70417 -0.31011 0.20737 105 2PX 0.07168 0.05421 0.00954 0.16869 0.09874 106 2PY -0.11413 0.03489 -0.02332 -0.05803 0.01239 107 2PZ 0.10789 -0.02145 -0.04499 0.06558 0.03701 108 3S 1.48834 0.33415 -2.69396 1.00607 -0.66860 109 3PX -0.11806 -0.16291 -0.47278 -1.02083 -0.59411 110 3PY -0.17010 -0.16134 -0.58842 0.20913 0.24939 111 3PZ -0.36438 -0.10249 0.21039 -0.30684 0.04435 112 4XX 0.00013 -0.04104 -0.01427 -0.02074 -0.09397 113 4YY -0.04115 -0.05774 -0.02098 -0.03236 -0.01763 114 4ZZ -0.02415 0.10929 0.06458 0.05046 0.11902 115 4XY 0.02638 0.12098 -0.06030 0.04474 0.34922 116 4XZ 0.03827 0.19213 -0.06462 0.14662 0.25489 117 4YZ -0.08909 -0.00334 -0.12820 -0.10701 -0.08620 118 14 H 1S -0.16282 -0.03247 0.12250 -0.25895 -0.04851 119 2S -0.27151 -0.05509 0.00571 -0.30182 -0.12098 120 15 H 1S -0.18436 -0.08212 0.31389 -0.00719 0.17533 121 2S -0.03832 0.00477 0.24226 0.32372 0.32416 122 16 C 1S -0.04699 -0.00603 -0.05355 0.02037 0.01565 123 2S -0.68483 -0.01423 -0.70419 0.31009 0.20740 124 2PX 0.07168 0.05421 -0.00954 -0.16870 0.09874 125 2PY 0.11413 -0.03488 -0.02331 -0.05803 -0.01239 126 2PZ 0.10789 -0.02145 0.04499 -0.06557 0.03701 127 3S 1.48819 0.33421 2.69399 -1.00606 -0.66869 128 3PX -0.11805 -0.16292 0.47276 1.02087 -0.59408 129 3PY 0.17012 0.16133 -0.58843 0.20914 -0.24936 130 3PZ -0.36437 -0.10250 -0.21039 0.30683 0.04437 131 4XX 0.00013 -0.04104 0.01427 0.02074 -0.09398 132 4YY -0.04115 -0.05774 0.02098 0.03236 -0.01762 133 4ZZ -0.02415 0.10929 -0.06458 -0.05046 0.11901 134 4XY -0.02637 -0.12098 -0.06031 0.04474 -0.34921 135 4XZ 0.03826 0.19214 0.06462 -0.14663 0.25489 136 4YZ 0.08910 0.00334 -0.12820 -0.10701 0.08620 137 17 H 1S -0.16280 -0.03248 -0.12250 0.25895 -0.04850 138 2S -0.27150 -0.05509 -0.00572 0.30184 -0.12097 139 18 H 1S -0.18435 -0.08213 -0.31389 0.00718 0.17534 140 2S -0.03832 0.00477 -0.24225 -0.32374 0.32415 141 19 O 1S -0.01484 0.01745 -0.02785 0.01626 -0.01705 142 2S -0.12347 0.20307 -0.51165 0.42448 -0.17162 143 2PX -0.05338 0.08216 -0.09568 0.07848 -0.02637 144 2PY 0.06410 -0.08207 -0.06556 0.10127 0.01917 145 2PZ 0.05801 -0.15354 0.01399 0.06728 0.08569 146 3S 0.57048 -0.82103 1.46830 -0.88751 0.66928 147 3PX 0.52507 -0.73368 0.50094 -0.07114 0.31262 148 3PY -0.17955 0.31061 0.18261 -0.34061 -0.02455 149 3PZ -0.17582 0.64838 -0.08365 -0.07536 -0.28150 150 4XX -0.24631 0.03463 -0.15759 0.03701 -0.08353 151 4YY 0.09687 0.16978 -0.12954 0.19639 -0.06417 152 4ZZ 0.01125 -0.04056 -0.06958 0.04049 -0.01233 153 4XY 0.00862 0.03810 -0.11074 0.05195 -0.01193 154 4XZ -0.16688 -0.10264 0.13875 -0.17518 0.01728 155 4YZ -0.16595 -0.03837 -0.17193 -0.01028 -0.04736 156 20 O 1S -0.01484 0.01746 0.02785 -0.01626 -0.01705 157 2S -0.12348 0.20310 0.51161 -0.42442 -0.17166 158 2PX -0.05338 0.08216 0.09568 -0.07849 -0.02638 159 2PY -0.06410 0.08206 -0.06556 0.10126 -0.01916 160 2PZ 0.05801 -0.15354 -0.01398 -0.06729 0.08569 161 3S 0.57051 -0.82113 -1.46817 0.88729 0.66938 162 3PX 0.52509 -0.73370 -0.50090 0.07113 0.31264 163 3PY 0.17955 -0.31058 0.18260 -0.34056 0.02452 164 3PZ -0.17582 0.64839 0.08362 0.07539 -0.28151 165 4XX -0.24632 0.03464 0.15757 -0.03698 -0.08354 166 4YY 0.09686 0.16979 0.12953 -0.19636 -0.06418 167 4ZZ 0.01125 -0.04056 0.06958 -0.04050 -0.01233 168 4XY -0.00861 -0.03810 -0.11074 0.05195 0.01193 169 4XZ -0.16687 -0.10265 -0.13875 0.17517 0.01729 170 4YZ 0.16596 0.03837 -0.17192 -0.01029 0.04737 171 21 C 1S -0.02885 0.03344 0.00000 0.00000 -0.01565 172 2S -0.18781 0.30361 0.00000 -0.00002 -0.11464 173 2PX 0.04607 0.00890 0.00000 0.00000 -0.00574 174 2PY 0.00000 0.00000 0.00072 -0.10596 0.00000 175 2PZ 0.05506 0.13304 0.00000 0.00000 -0.02826 176 3S 1.02696 -1.63366 0.00001 0.00009 0.53269 177 3PX 0.20953 -0.39449 0.00001 0.00000 0.17251 178 3PY 0.00000 0.00001 0.01384 -0.22950 0.00000 179 3PZ -0.32841 -0.30601 0.00001 -0.00004 0.24481 180 4XX -0.09583 0.01813 0.00000 0.00000 -0.02911 181 4YY -0.02133 -0.06802 0.00000 0.00000 -0.01041 182 4ZZ 0.08228 0.02554 0.00000 0.00000 0.03839 183 4XY 0.00000 0.00000 0.08545 0.00591 0.00000 184 4XZ -0.17790 -0.08138 0.00000 -0.00001 0.00576 185 4YZ 0.00000 0.00000 0.09898 0.05065 0.00000 186 22 H 1S -0.15059 0.23801 -0.00001 0.00000 -0.12959 187 2S 0.06929 0.37917 -0.00001 0.00000 -0.24051 188 23 H 1S 0.00763 0.09781 0.00000 -0.00001 0.00857 189 2S -0.09041 -0.00274 0.00001 -0.00002 0.03408 126 127 128 129 130 V V V V V Eigenvalues -- 1.67144 1.69920 1.71229 1.74328 1.76614 1 1 C 1S -0.00257 0.00020 0.00299 0.00001 -0.00169 2 2S -0.14277 0.02479 0.18683 0.01351 -0.21011 3 2PX 0.12266 -0.04826 -0.07554 -0.04245 0.01711 4 2PY -0.07958 0.03799 0.06466 0.06431 0.00551 5 2PZ -0.02158 -0.03807 0.09812 0.01522 -0.03362 6 3S 0.24158 -0.11157 -0.20949 -0.51092 0.08620 7 3PX 0.08699 -0.00922 -0.02921 0.36346 -0.40803 8 3PY 0.32752 -0.20300 -0.19075 0.43176 -0.39017 9 3PZ -0.09769 0.16159 -0.13226 -0.09662 0.23825 10 4XX 0.14425 -0.29575 0.08063 -0.05889 -0.02128 11 4YY -0.06801 0.01884 0.06295 -0.04206 -0.05052 12 4ZZ -0.04547 0.27182 -0.15324 0.08849 0.08142 13 4XY 0.11373 0.00530 0.02242 0.03910 -0.17333 14 4XZ -0.10015 -0.15692 0.30306 -0.03243 -0.02043 15 4YZ 0.05356 0.00597 -0.00903 -0.05191 0.00458 16 2 C 1S -0.00807 -0.01194 -0.01341 0.00958 -0.02212 17 2S 0.03900 -0.11106 -0.12222 0.08798 -0.07614 18 2PX -0.12344 -0.04294 0.06681 0.00325 -0.05611 19 2PY 0.04250 -0.06069 -0.08044 0.01874 -0.15499 20 2PZ -0.04435 -0.13114 -0.10778 -0.06497 0.18117 21 3S 0.14796 0.50766 0.61864 -0.22122 0.61681 22 3PX 0.11524 -0.16468 -0.18882 -0.05146 -0.07478 23 3PY -0.46770 0.39485 0.44731 -0.32979 0.96840 24 3PZ -0.04155 -0.05559 0.32792 -0.49456 -0.05169 25 4XX -0.15827 0.00514 -0.11706 -0.10028 0.12951 26 4YY 0.09022 -0.04565 -0.05693 -0.01556 -0.05625 27 4ZZ 0.06085 0.03497 0.17357 0.11613 -0.10569 28 4XY -0.17761 -0.10320 0.07669 -0.09403 -0.03118 29 4XZ -0.04541 0.02939 0.03244 0.19233 0.00554 30 4YZ 0.07865 -0.28565 -0.11008 0.13600 0.11824 31 3 C 1S -0.00807 -0.01194 -0.01341 -0.00958 -0.02212 32 2S 0.03904 -0.11108 -0.12220 -0.08796 -0.07615 33 2PX -0.12343 -0.04294 0.06682 -0.00327 -0.05611 34 2PY -0.04249 0.06068 0.08044 0.01874 0.15499 35 2PZ -0.04435 -0.13114 -0.10778 0.06496 0.18117 36 3S 0.14799 0.50771 0.61861 0.22114 0.61688 37 3PX 0.11524 -0.16468 -0.18883 0.05149 -0.07479 38 3PY 0.46774 -0.39481 -0.44732 -0.32974 -0.96837 39 3PZ -0.04156 -0.05559 0.32793 0.49458 -0.05168 40 4XX -0.15828 0.00514 -0.11706 0.10026 0.12952 41 4YY 0.09022 -0.04564 -0.05693 0.01557 -0.05625 42 4ZZ 0.06087 0.03496 0.17357 -0.11612 -0.10570 43 4XY 0.17762 0.10321 -0.07669 -0.09402 0.03120 44 4XZ -0.04540 0.02939 0.03245 -0.19234 0.00554 45 4YZ -0.07867 0.28565 0.11008 0.13600 -0.11824 46 4 C 1S -0.00257 0.00020 0.00299 -0.00001 -0.00169 47 2S -0.14274 0.02481 0.18684 -0.01352 -0.21008 48 2PX 0.12265 -0.04826 -0.07555 0.04245 0.01711 49 2PY 0.07957 -0.03799 -0.06466 0.06431 -0.00551 50 2PZ -0.02158 -0.03807 0.09813 -0.01522 -0.03362 51 3S 0.24138 -0.11169 -0.20951 0.51094 0.08601 52 3PX 0.08713 -0.00919 -0.02918 -0.36346 -0.40795 53 3PY -0.32766 0.20296 0.19071 0.43173 0.39009 54 3PZ -0.09775 0.16157 -0.13229 0.09659 0.23819 55 4XX 0.14426 -0.29575 0.08063 0.05891 -0.02127 56 4YY -0.06802 0.01884 0.06295 0.04206 -0.05052 57 4ZZ -0.04548 0.27182 -0.15324 -0.08851 0.08142 58 4XY -0.11373 -0.00531 -0.02241 0.03912 0.17333 59 4XZ -0.10015 -0.15693 0.30307 0.03243 -0.02045 60 4YZ -0.05355 -0.00597 0.00902 -0.05192 -0.00458 61 5 H 1S -0.22169 0.08166 0.09554 -0.10458 0.24968 62 2S -0.13455 0.08317 0.06478 -0.18046 0.19289 63 6 H 1S -0.22172 0.08166 0.09553 0.10458 0.24966 64 2S -0.13461 0.08316 0.06476 0.18045 0.19286 65 7 C 1S 0.00514 0.00108 0.00756 0.04826 0.00323 66 2S 0.06254 -0.24185 0.05769 0.47212 -0.16450 67 2PX 0.08482 -0.06135 0.07117 0.02727 -0.02062 68 2PY 0.11576 0.19456 0.07993 0.08869 0.09541 69 2PZ 0.09400 -0.05832 -0.00057 0.00129 -0.09600 70 3S 0.05303 -0.16659 -0.36291 -2.23745 0.07156 71 3PX -0.50352 0.06131 0.01502 -0.08376 -0.16700 72 3PY -0.02501 -0.55263 -0.37488 0.36891 -0.41416 73 3PZ -0.21105 0.09331 -0.06722 0.02498 0.39075 74 4XX -0.09899 -0.02064 -0.04945 0.13481 0.04575 75 4YY 0.20033 0.07525 0.09366 -0.01875 -0.03125 76 4ZZ -0.10183 -0.02777 -0.05921 -0.09311 -0.00135 77 4XY 0.05219 -0.21082 0.20367 0.22634 -0.08226 78 4XZ -0.21502 -0.00545 -0.03304 0.01704 0.08097 79 4YZ -0.03414 -0.24263 -0.17577 -0.19179 -0.10084 80 8 H 1S -0.00694 -0.02791 0.01432 0.21234 0.05347 81 2S -0.13174 0.12116 0.06316 0.17246 0.18141 82 9 C 1S 0.00514 0.00108 0.00756 -0.04826 0.00322 83 2S 0.06256 -0.24187 0.05771 -0.47211 -0.16453 84 2PX 0.08483 -0.06136 0.07117 -0.02725 -0.02062 85 2PY -0.11575 -0.19456 -0.07993 0.08869 -0.09540 86 2PZ 0.09399 -0.05831 -0.00058 -0.00128 -0.09599 87 3S 0.05291 -0.16653 -0.36303 2.23749 0.07166 88 3PX -0.50348 0.06132 0.01506 0.08373 -0.16699 89 3PY 0.02500 0.55265 0.37486 0.36888 0.41420 90 3PZ -0.21104 0.09326 -0.06720 -0.02502 0.39069 91 4XX -0.09899 -0.02064 -0.04945 -0.13482 0.04575 92 4YY 0.20033 0.07526 0.09366 0.01877 -0.03125 93 4ZZ -0.10184 -0.02778 -0.05921 0.09310 -0.00135 94 4XY -0.05220 0.21082 -0.20368 0.22635 0.08228 95 4XZ -0.21503 -0.00546 -0.03303 -0.01706 0.08097 96 4YZ 0.03414 0.24262 0.17577 -0.19178 0.10083 97 10 H 1S -0.00693 -0.02792 0.01433 -0.21235 0.05345 98 2S -0.13172 0.12114 0.06318 -0.17248 0.18138 99 11 H 1S 0.04331 -0.11242 -0.11677 -0.13022 -0.21873 100 2S 0.16650 -0.19157 -0.22143 -0.13641 -0.45008 101 12 H 1S 0.04330 -0.11242 -0.11678 0.13023 -0.21872 102 2S 0.16649 -0.19158 -0.22143 0.13643 -0.45009 103 13 C 1S 0.00373 0.01294 0.00709 0.05496 0.02619 104 2S -0.08105 0.30645 -0.08909 0.65048 0.36099 105 2PX 0.00023 0.01996 -0.05483 -0.05459 -0.01049 106 2PY 0.00509 0.16766 0.04660 -0.05848 -0.11476 107 2PZ 0.03432 -0.05641 0.19567 -0.04865 -0.13343 108 3S 0.02643 -0.34511 -0.31543 -2.32092 -0.75382 109 3PX -0.12403 0.02897 0.21039 0.55526 0.10789 110 3PY -0.08047 -0.13043 0.22379 -0.30999 0.40040 111 3PZ -0.01472 0.08887 -0.15636 0.30674 0.22595 112 4XX 0.01861 -0.03180 -0.09767 -0.01733 -0.14445 113 4YY 0.05145 -0.10575 -0.16892 -0.02962 0.25849 114 4ZZ -0.06309 0.12122 0.28395 0.07869 -0.09821 115 4XY 0.15453 -0.06307 -0.05943 0.05627 -0.04650 116 4XZ 0.12711 -0.04607 -0.07134 0.02080 -0.04778 117 4YZ 0.13722 0.20390 -0.18082 -0.11552 -0.33169 118 14 H 1S -0.04465 0.12011 0.02876 0.27074 0.08714 119 2S -0.01716 -0.02476 0.21422 0.35537 0.16121 120 15 H 1S 0.06141 0.07453 -0.01825 0.05765 0.06097 121 2S 0.01003 0.00769 0.01420 -0.03043 0.03943 122 16 C 1S 0.00373 0.01294 0.00709 -0.05497 0.02619 123 2S -0.08106 0.30647 -0.08910 -0.65053 0.36100 124 2PX 0.00024 0.01996 -0.05482 0.05459 -0.01049 125 2PY -0.00509 -0.16767 -0.04659 -0.05848 0.11476 126 2PZ 0.03433 -0.05641 0.19567 0.04866 -0.13343 127 3S 0.02646 -0.34517 -0.31539 2.32100 -0.75388 128 3PX -0.12408 0.02896 0.21037 -0.55528 0.10784 129 3PY 0.08045 0.13044 -0.22381 -0.30998 -0.40038 130 3PZ -0.01474 0.08887 -0.15636 -0.30676 0.22596 131 4XX 0.01861 -0.03180 -0.09767 0.01734 -0.14445 132 4YY 0.05144 -0.10576 -0.16891 0.02960 0.25850 133 4ZZ -0.06309 0.12123 0.28394 -0.07867 -0.09821 134 4XY -0.15454 0.06307 0.05943 0.05626 0.04650 135 4XZ 0.12712 -0.04607 -0.07133 -0.02080 -0.04777 136 4YZ -0.13721 -0.20390 0.18083 -0.11553 0.33168 137 17 H 1S -0.04466 0.12011 0.02875 -0.27075 0.08715 138 2S -0.01717 -0.02476 0.21421 -0.35538 0.16119 139 18 H 1S 0.06140 0.07454 -0.01825 -0.05765 0.06099 140 2S 0.01006 0.00769 0.01420 0.03043 0.03944 141 19 O 1S 0.03841 0.00952 0.00852 -0.00467 0.03423 142 2S 0.54839 0.07281 0.24705 0.07787 0.50057 143 2PX -0.04158 -0.03062 0.02664 0.06247 -0.00658 144 2PY 0.07896 0.02468 0.06964 0.08912 0.03935 145 2PZ -0.05531 0.01548 0.00623 -0.09216 -0.01358 146 3S -1.85072 -0.28610 -0.60731 -0.16106 -1.69221 147 3PX 0.14592 0.12739 0.26990 -0.46632 0.10130 148 3PY -0.61562 -0.23972 -0.37689 -0.00152 -0.57934 149 3PZ 0.05544 -0.06651 -0.21000 0.31508 -0.10255 150 4XX 0.25000 -0.03037 0.05056 0.16060 0.09455 151 4YY 0.23807 0.01266 0.02202 -0.28747 0.18157 152 4ZZ -0.10102 0.08506 0.07447 0.13184 0.06036 153 4XY 0.01751 0.00057 -0.04516 -0.08944 0.04152 154 4XZ -0.06138 -0.08133 -0.06243 -0.07763 -0.15949 155 4YZ 0.12494 0.05386 0.10392 0.15934 0.08191 156 20 O 1S 0.03841 0.00952 0.00852 0.00466 0.03423 157 2S 0.54844 0.07281 0.24707 -0.07789 0.50057 158 2PX -0.04156 -0.03062 0.02664 -0.06246 -0.00658 159 2PY -0.07897 -0.02468 -0.06965 0.08912 -0.03934 160 2PZ -0.05531 0.01548 0.00622 0.09216 -0.01357 161 3S -1.85083 -0.28609 -0.60737 0.16113 -1.69221 162 3PX 0.14588 0.12739 0.26988 0.46629 0.10131 163 3PY 0.61564 0.23971 0.37690 -0.00156 0.57932 164 3PZ 0.05545 -0.06652 -0.20999 -0.31505 -0.10256 165 4XX 0.25001 -0.03037 0.05057 -0.16060 0.09454 166 4YY 0.23808 0.01266 0.02202 0.28746 0.18158 167 4ZZ -0.10101 0.08506 0.07448 -0.13185 0.06035 168 4XY -0.01752 -0.00057 0.04515 -0.08944 -0.04153 169 4XZ -0.06141 -0.08132 -0.06244 0.07764 -0.15948 170 4YZ -0.12495 -0.05386 -0.10393 0.15934 -0.08190 171 21 C 1S -0.03250 -0.00025 -0.01609 0.00000 -0.02642 172 2S -0.44320 -0.11400 -0.17803 0.00002 -0.49073 173 2PX 0.05838 -0.03869 0.08617 0.00000 -0.01178 174 2PY 0.00000 0.00000 0.00000 0.13668 0.00000 175 2PZ -0.03686 -0.02615 -0.08865 0.00000 -0.07848 176 3S 2.19373 0.50864 1.30364 -0.00008 2.12014 177 3PX 0.26629 0.07351 0.01526 -0.00001 0.27462 178 3PY -0.00001 0.00000 0.00000 0.44925 0.00000 179 3PZ -0.52964 -0.24570 -0.18290 0.00001 -0.47718 180 4XX 0.01950 0.02747 -0.10729 0.00000 0.06212 181 4YY 0.07331 0.05068 0.22694 0.00000 0.13449 182 4ZZ -0.10048 -0.05995 -0.12581 0.00000 -0.15153 183 4XY 0.00000 0.00000 0.00000 -0.06907 0.00000 184 4XZ -0.12534 -0.02147 0.10767 0.00000 -0.04707 185 4YZ 0.00000 0.00000 0.00000 -0.23093 0.00000 186 22 H 1S -0.06412 0.03967 0.00395 0.00001 0.01653 187 2S -0.12925 0.06293 -0.16082 0.00001 -0.20809 188 23 H 1S -0.18016 -0.08943 -0.09804 0.00001 -0.25364 189 2S -0.27360 -0.03959 -0.20124 0.00001 -0.19963 131 132 133 134 135 V V V V V Eigenvalues -- 1.77146 1.78118 1.83546 1.83724 1.87127 1 1 C 1S 0.00419 -0.00752 0.00544 -0.04942 -0.00914 2 2S 0.25882 -0.28126 0.16760 -0.48038 -0.01183 3 2PX -0.05915 0.05817 -0.03061 0.02681 -0.02370 4 2PY 0.02823 0.04737 0.03860 -0.14385 0.03808 5 2PZ -0.02686 -0.03441 0.01270 0.01719 0.06248 6 3S -0.23284 0.51267 -0.12650 3.76202 -0.00464 7 3PX 0.44450 -0.08361 0.25157 -2.18030 0.06407 8 3PY 0.18446 -0.33375 0.03798 -1.74009 -0.05223 9 3PZ -0.09509 -0.04281 -0.13653 0.93106 -0.10102 10 4XX -0.23538 0.00831 -0.07650 -0.06225 -0.08452 11 4YY 0.06182 -0.03547 0.08620 0.08694 0.09014 12 4ZZ 0.17699 0.02469 -0.00755 0.02473 -0.06975 13 4XY 0.20091 0.04647 0.18600 0.00895 0.03907 14 4XZ -0.07003 0.00696 0.16641 0.29523 0.08305 15 4YZ -0.13121 -0.04633 -0.15009 -0.00806 0.08978 16 2 C 1S -0.00743 -0.01891 -0.03001 0.01359 -0.02106 17 2S -0.09753 -0.01813 -0.04482 0.17369 -0.25957 18 2PX 0.20876 -0.17161 0.19880 -0.07661 0.00366 19 2PY 0.03465 -0.02179 -0.08526 -0.12673 -0.00551 20 2PZ 0.00684 -0.08243 -0.06075 0.03846 -0.08510 21 3S 0.44590 0.61197 0.65604 -1.12961 0.96394 22 3PX -0.22989 0.47322 -0.31175 -0.19416 -0.26512 23 3PY -0.40796 -0.24419 0.00735 1.07214 -0.14196 24 3PZ -0.01716 0.09411 0.14321 0.59428 0.04600 25 4XX -0.02911 -0.18165 -0.01737 -0.07482 -0.10641 26 4YY 0.02961 -0.01767 0.05588 -0.10797 0.00742 27 4ZZ 0.02069 0.17390 -0.05861 0.19433 0.10580 28 4XY 0.13191 -0.24898 0.10679 0.28134 0.06774 29 4XZ 0.19901 0.06246 0.14257 0.04919 -0.03502 30 4YZ 0.06175 -0.05934 -0.04450 -0.16048 0.02565 31 3 C 1S -0.00743 0.01891 -0.03002 -0.01356 -0.02106 32 2S -0.09754 0.01813 -0.04497 -0.17365 -0.25956 33 2PX 0.20876 0.17161 0.19887 0.07643 0.00366 34 2PY -0.03466 -0.02180 0.08514 -0.12681 0.00552 35 2PZ 0.00685 0.08243 -0.06078 -0.03840 -0.08509 36 3S 0.44597 -0.61200 0.65707 1.12898 0.96387 37 3PX -0.22987 -0.47322 -0.31159 0.19445 -0.26515 38 3PY 0.40797 -0.24418 -0.00637 1.07216 0.14192 39 3PZ -0.01715 -0.09411 0.14267 -0.59443 0.04598 40 4XX -0.02911 0.18165 -0.01730 0.07483 -0.10640 41 4YY 0.02961 0.01767 0.05598 0.10791 0.00741 42 4ZZ 0.02069 -0.17390 -0.05879 -0.19426 0.10579 43 4XY -0.13189 -0.24898 -0.10653 0.28144 -0.06775 44 4XZ 0.19900 -0.06245 0.14252 -0.04933 -0.03500 45 4YZ -0.06174 -0.05934 0.04435 -0.16053 -0.02565 46 4 C 1S 0.00420 0.00752 0.00549 0.04941 -0.00914 47 2S 0.25883 0.28126 0.16806 0.48023 -0.01183 48 2PX -0.05915 -0.05817 -0.03064 -0.02678 -0.02371 49 2PY -0.02824 0.04737 -0.03873 -0.14381 -0.03808 50 2PZ -0.02686 0.03440 0.01269 -0.01720 0.06248 51 3S -0.23290 -0.51268 -0.13000 -3.76190 -0.00457 52 3PX 0.44454 0.08362 0.25360 2.18007 0.06403 53 3PY -0.18447 -0.33376 -0.03961 -1.74009 0.05225 54 3PZ -0.09509 0.04283 -0.13739 -0.93090 -0.10100 55 4XX -0.23537 -0.00832 -0.07645 0.06234 -0.08452 56 4YY 0.06182 0.03546 0.08613 -0.08701 0.09014 57 4ZZ 0.17698 -0.02467 -0.00758 -0.02474 -0.06975 58 4XY -0.20090 0.04647 -0.18598 0.00911 -0.03907 59 4XZ -0.07003 -0.00697 0.16614 -0.29537 0.08306 60 4YZ 0.13121 -0.04632 0.15008 -0.00821 -0.08979 61 5 H 1S -0.22082 -0.04203 -0.12920 0.41376 0.04593 62 2S -0.10696 0.02106 -0.06141 0.74430 -0.06066 63 6 H 1S -0.22083 0.04202 -0.12958 -0.41364 0.04593 64 2S -0.10697 -0.02106 -0.06210 -0.74425 -0.06065 65 7 C 1S -0.00513 -0.03749 0.02288 0.02817 0.00422 66 2S -0.13903 -0.24187 -0.00206 0.32042 0.46235 67 2PX -0.13199 0.12144 -0.22131 0.05378 0.03486 68 2PY -0.13519 -0.02727 0.10120 0.03387 -0.23723 69 2PZ -0.05664 0.06426 0.05741 -0.08285 0.04753 70 3S -0.13230 1.66835 -0.14710 -0.68603 -0.55490 71 3PX 0.25485 -1.32130 0.15843 -0.42524 -0.37777 72 3PY 0.02120 -0.19974 -0.05961 0.42281 0.31982 73 3PZ -0.12342 -0.42789 -0.12534 0.87875 -0.29829 74 4XX 0.16414 -0.04703 -0.14347 0.02877 0.22394 75 4YY -0.26594 0.03942 0.29788 -0.02184 -0.29737 76 4ZZ 0.08345 -0.00911 -0.11977 0.02569 -0.00407 77 4XY 0.26179 0.03261 -0.12637 0.11324 -0.29638 78 4XZ -0.01133 -0.34070 0.21963 0.03307 -0.11831 79 4YZ 0.01978 0.08699 0.12579 -0.07435 0.11911 80 8 H 1S -0.03199 -0.23244 0.11278 0.16033 0.03889 81 2S -0.06419 -0.28933 -0.06832 0.37784 -0.08965 82 9 C 1S -0.00514 0.03749 0.02285 -0.02819 0.00422 83 2S -0.13908 0.24186 -0.00234 -0.32041 0.46236 84 2PX -0.13199 -0.12144 -0.22136 -0.05358 0.03485 85 2PY 0.13520 -0.02727 -0.10117 0.03397 0.23723 86 2PZ -0.05664 -0.06426 0.05748 0.08280 0.04753 87 3S -0.13205 -1.66834 -0.14653 0.68616 -0.55493 88 3PX 0.25485 1.32132 0.15887 0.42512 -0.37775 89 3PY -0.02114 -0.19973 0.05999 0.42273 -0.31983 90 3PZ -0.12345 0.42790 -0.12617 -0.87864 -0.29828 91 4XX 0.16413 0.04703 -0.14350 -0.02864 0.22394 92 4YY -0.26594 -0.03943 0.29789 0.02157 -0.29737 93 4ZZ 0.08345 0.00912 -0.11978 -0.02558 -0.00407 94 4XY -0.26178 0.03260 0.12649 0.11312 0.29638 95 4XZ -0.01134 0.34069 0.21960 -0.03328 -0.11830 96 4YZ -0.01980 0.08699 -0.12587 -0.07424 -0.11911 97 10 H 1S -0.03201 0.23244 0.11264 -0.16043 0.03890 98 2S -0.06422 0.28934 -0.06867 -0.37778 -0.08965 99 11 H 1S 0.02609 -0.02102 -0.11544 0.04367 -0.07581 100 2S 0.12414 -0.05215 -0.04141 0.34454 -0.08299 101 12 H 1S 0.02610 0.02102 -0.11548 -0.04356 -0.07581 102 2S 0.12414 0.05216 -0.04172 -0.34449 -0.08298 103 13 C 1S 0.00580 -0.02509 0.00805 -0.08461 0.00076 104 2S 0.06783 -0.02988 0.00260 -0.77010 -0.02968 105 2PX -0.00979 -0.05246 -0.05563 -0.02351 -0.02716 106 2PY -0.01648 -0.01070 -0.01363 0.02337 0.05948 107 2PZ -0.03116 -0.09601 -0.00404 0.02314 0.10235 108 3S -0.25934 0.63216 -0.23453 2.65659 -0.19521 109 3PX 0.11583 0.81106 0.22994 0.29476 0.04605 110 3PY 0.00960 0.13693 0.07698 0.47546 0.02949 111 3PZ 0.12060 0.05622 0.13237 -0.17859 -0.01933 112 4XX -0.02220 0.04065 -0.03127 0.12480 -0.00915 113 4YY 0.10318 0.01919 0.10420 0.05189 -0.12231 114 4ZZ -0.09907 -0.08435 -0.07138 -0.22049 0.13762 115 4XY 0.02139 0.05996 -0.01251 0.00790 -0.03120 116 4XZ 0.09158 0.01492 0.00527 0.00430 -0.11660 117 4YZ 0.09123 -0.02393 0.01890 0.03924 -0.04077 118 14 H 1S 0.08097 0.07228 0.08320 -0.23752 -0.02172 119 2S 0.05894 0.17245 0.03059 -0.02200 0.01468 120 15 H 1S 0.01608 -0.22648 0.01165 -0.30490 0.02590 121 2S -0.03372 -0.22734 -0.10382 -0.24790 0.02729 122 16 C 1S 0.00579 0.02509 0.00813 0.08460 0.00076 123 2S 0.06780 0.02989 0.00330 0.77009 -0.02969 124 2PX -0.00978 0.05247 -0.05560 0.02356 -0.02716 125 2PY 0.01647 -0.01070 0.01365 0.02335 -0.05947 126 2PZ -0.03116 0.09600 -0.00405 -0.02313 0.10236 127 3S -0.25922 -0.63217 -0.23697 -2.65634 -0.19522 128 3PX 0.11581 -0.81107 0.22963 -0.29497 0.04606 129 3PY -0.00962 0.13694 -0.07653 0.47556 -0.02950 130 3PZ 0.12058 -0.05622 0.13253 0.17845 -0.01933 131 4XX -0.02220 -0.04065 -0.03138 -0.12476 -0.00915 132 4YY 0.10318 -0.01919 0.10415 -0.05201 -0.12231 133 4ZZ -0.09907 0.08434 -0.07118 0.22057 0.13763 134 4XY -0.02138 0.05996 0.01252 0.00789 0.03119 135 4XZ 0.09158 -0.01492 0.00526 -0.00430 -0.11660 136 4YZ -0.09124 -0.02393 -0.01887 0.03926 0.04078 137 17 H 1S 0.08096 -0.07227 0.08341 0.23743 -0.02171 138 2S 0.05892 -0.17245 0.03060 0.02196 0.01469 139 18 H 1S 0.01607 0.22648 0.01194 0.30488 0.02590 140 2S -0.03372 0.22734 -0.10358 0.24799 0.02729 141 19 O 1S 0.02087 -0.03415 0.00426 -0.01064 0.03579 142 2S 0.22328 -0.34662 0.31515 -0.09828 0.20773 143 2PX -0.10472 0.09725 0.15867 -0.02142 -0.14719 144 2PY 0.05136 -0.00919 0.02319 0.09375 -0.05925 145 2PZ 0.04254 0.07784 0.00398 0.02480 0.05815 146 3S -0.78055 1.43273 -0.73051 0.50364 -1.05343 147 3PX 0.45809 0.20585 -0.32949 0.15977 0.06230 148 3PY -0.41930 0.20104 -0.13494 -0.14878 -0.18464 149 3PZ -0.26879 -0.39700 -0.07906 0.00827 -0.02630 150 4XX 0.08990 -0.32934 0.03034 0.00846 0.20008 151 4YY 0.05062 -0.11137 0.17631 -0.12981 0.13989 152 4ZZ 0.02693 0.17424 -0.03030 0.02561 -0.14582 153 4XY 0.03488 -0.10596 -0.01297 -0.08425 0.16707 154 4XZ -0.02103 -0.04323 0.04067 -0.11306 -0.08661 155 4YZ 0.10920 -0.21127 -0.08396 0.02648 -0.03245 156 20 O 1S 0.02087 0.03415 0.00427 0.01063 0.03579 157 2S 0.22327 0.34662 0.31525 0.09796 0.20773 158 2PX -0.10472 -0.09725 0.15869 0.02128 -0.14719 159 2PY -0.05135 -0.00920 -0.02310 0.09377 0.05925 160 2PZ 0.04255 -0.07783 0.00396 -0.02481 0.05815 161 3S -0.78052 -1.43272 -0.73105 -0.50286 -1.05344 162 3PX 0.45811 -0.20581 -0.32964 -0.15948 0.06231 163 3PY 0.41929 0.20106 0.13480 -0.14894 0.18464 164 3PZ -0.26882 0.39698 -0.07906 -0.00819 -0.02629 165 4XX 0.08988 0.32934 0.03034 -0.00849 0.20008 166 4YY 0.05064 0.11137 0.17645 0.12964 0.13990 167 4ZZ 0.02692 -0.17424 -0.03033 -0.02559 -0.14582 168 4XY -0.03489 -0.10596 0.01289 -0.08426 -0.16708 169 4XZ -0.02103 0.04322 0.04078 0.11303 -0.08661 170 4YZ -0.10918 -0.21128 0.08398 0.02641 0.03245 171 21 C 1S -0.03501 0.00000 -0.02559 0.00001 -0.03808 172 2S -0.29176 0.00000 -0.42595 0.00021 -0.38905 173 2PX 0.11334 0.00000 -0.13492 0.00006 -0.04641 174 2PY 0.00000 0.03664 0.00001 0.02501 0.00000 175 2PZ -0.10606 0.00000 0.04111 -0.00002 -0.02750 176 3S 1.93221 0.00002 1.02393 -0.00054 1.44526 177 3PX 0.01539 -0.00001 0.82520 -0.00038 0.56740 178 3PY 0.00001 0.03706 0.00003 0.06218 0.00000 179 3PZ -0.36771 0.00000 0.10372 -0.00003 -0.21476 180 4XX -0.06587 -0.00001 0.21213 -0.00010 0.20563 181 4YY 0.21570 0.00001 -0.29278 0.00013 -0.15321 182 4ZZ -0.13881 0.00000 0.10117 -0.00004 -0.01674 183 4XY 0.00000 -0.04359 0.00002 0.05715 0.00000 184 4XZ 0.10685 0.00000 -0.21983 0.00010 -0.20560 185 4YZ 0.00000 -0.07486 0.00001 0.04221 0.00000 186 22 H 1S -0.04450 0.00000 -0.26200 0.00012 -0.14315 187 2S -0.12047 0.00000 -0.16402 0.00008 -0.11484 188 23 H 1S -0.21511 0.00000 -0.03334 0.00003 -0.15193 189 2S -0.29737 -0.00001 0.22243 -0.00009 0.05342 136 137 138 139 140 V V V V V Eigenvalues -- 1.90599 1.92547 1.93274 1.99707 2.01135 1 1 C 1S -0.01582 -0.00570 0.00645 -0.00614 0.00168 2 2S -0.27604 -0.15064 -0.09409 -0.22737 0.02382 3 2PX 0.00338 0.06062 0.10935 0.07732 -0.01694 4 2PY 0.03060 -0.01513 -0.04029 -0.10910 0.05460 5 2PZ -0.02224 -0.05496 -0.03218 -0.05454 0.01597 6 3S 1.34459 0.15584 -0.58094 1.12898 0.11148 7 3PX -0.52055 -0.08819 0.04433 -0.92131 0.05686 8 3PY -0.72955 0.06794 0.35940 -0.05120 -0.12287 9 3PZ 0.40714 0.05223 -0.20893 0.56119 -0.10043 10 4XX -0.02104 0.15737 0.16271 -0.09690 0.09272 11 4YY -0.02087 -0.02618 0.00394 0.00815 -0.00556 12 4ZZ 0.06597 -0.12698 -0.17026 0.10726 -0.07940 13 4XY 0.11452 -0.07578 -0.01610 -0.12739 0.05883 14 4XZ 0.10123 -0.05445 0.08510 -0.04698 0.00570 15 4YZ 0.03298 -0.08187 0.09249 0.06004 -0.02859 16 2 C 1S -0.00054 0.01683 -0.01644 0.05013 -0.00722 17 2S 0.06778 -0.29605 -0.20300 0.79855 -0.21836 18 2PX 0.04200 0.05285 0.07937 -0.13509 0.04858 19 2PY -0.05551 0.10313 0.06490 -0.14604 0.04584 20 2PZ 0.17192 0.07688 0.16456 0.00929 -0.02424 21 3S -0.35277 0.18985 0.63025 -2.54325 0.55879 22 3PX 0.02848 -0.09871 0.03628 -0.00760 -0.10377 23 3PY 0.43561 -0.28409 -0.90844 0.19738 0.33819 24 3PZ -0.50503 -0.03255 0.13788 -0.09890 0.23177 25 4XX 0.08765 0.23991 0.19019 0.19454 -0.09659 26 4YY -0.03006 -0.01308 -0.05685 -0.37274 0.24425 27 4ZZ -0.05846 -0.16300 -0.15137 0.09400 -0.09341 28 4XY -0.01847 -0.03236 0.07717 0.00996 -0.03018 29 4XZ 0.37099 0.06018 -0.08684 -0.09396 -0.02293 30 4YZ 0.16775 -0.05382 0.14785 0.04961 -0.02624 31 3 C 1S 0.00054 0.01683 0.01644 -0.05013 0.00722 32 2S -0.06777 -0.29603 0.20304 -0.79856 0.21841 33 2PX -0.04200 0.05285 -0.07938 0.13509 -0.04858 34 2PY -0.05551 -0.10312 0.06491 -0.14604 0.04586 35 2PZ -0.17192 0.07686 -0.16457 -0.00929 0.02424 36 3S 0.35279 0.18981 -0.63030 2.54326 -0.55888 37 3PX -0.02849 -0.09872 -0.03627 0.00760 0.10379 38 3PY 0.43559 0.28400 -0.90850 0.19740 0.33808 39 3PZ 0.50502 -0.03254 -0.13786 0.09890 -0.23179 40 4XX -0.08766 0.23988 -0.19021 -0.19454 0.09659 41 4YY 0.03006 -0.01307 0.05685 0.37274 -0.24424 42 4ZZ 0.05846 -0.16299 0.15137 -0.09399 0.09340 43 4XY -0.01848 0.03236 0.07717 0.00997 -0.03018 44 4XZ -0.37100 0.06018 0.08683 0.09396 0.02293 45 4YZ 0.16775 0.05384 0.14786 0.04960 -0.02623 46 4 C 1S 0.01582 -0.00570 -0.00645 0.00614 -0.00168 47 2S 0.27604 -0.15061 0.09409 0.22738 -0.02382 48 2PX -0.00338 0.06060 -0.10935 -0.07732 0.01695 49 2PY 0.03060 0.01512 -0.04029 -0.10910 0.05459 50 2PZ 0.02225 -0.05496 0.03219 0.05455 -0.01598 51 3S -1.34459 0.15584 0.58093 -1.12898 -0.11146 52 3PX 0.52054 -0.08817 -0.04433 0.92132 -0.05687 53 3PY -0.72955 -0.06794 0.35942 -0.05122 -0.12285 54 3PZ -0.40712 0.05223 0.20893 -0.56120 0.10044 55 4XX 0.02103 0.15736 -0.16273 0.09690 -0.09271 56 4YY 0.02087 -0.02618 -0.00393 -0.00814 0.00556 57 4ZZ -0.06597 -0.12697 0.17027 -0.10727 0.07939 58 4XY 0.11452 0.07578 -0.01611 -0.12738 0.05880 59 4XZ -0.10123 -0.05445 -0.08510 0.04699 -0.00571 60 4YZ 0.03297 0.08188 0.09249 0.06003 -0.02857 61 5 H 1S 0.07273 -0.05022 -0.01513 0.16075 -0.06882 62 2S 0.21961 0.02539 -0.06217 0.19928 0.01357 63 6 H 1S -0.07272 -0.05022 0.01513 -0.16075 0.06879 64 2S -0.21960 0.02539 0.06218 -0.19928 -0.01356 65 7 C 1S 0.02507 0.00721 -0.04702 0.00721 -0.03175 66 2S -0.03586 0.05040 -0.87782 0.31071 -0.06760 67 2PX -0.14125 -0.05050 -0.08223 0.00558 -0.05423 68 2PY -0.05339 -0.01697 0.04364 -0.06460 0.02491 69 2PZ -0.08162 -0.01677 -0.10326 0.11290 0.07599 70 3S 0.09851 -0.24031 2.38318 -0.46417 1.03122 71 3PX -0.25923 0.05467 -0.73125 0.15638 -0.16030 72 3PY -0.20727 0.00369 -0.02029 0.77223 -0.38091 73 3PZ 0.58531 0.12519 0.08519 -0.45292 -0.24891 74 4XX 0.02908 0.02776 -0.00698 -0.09136 -0.05216 75 4YY -0.01967 -0.01770 -0.04334 0.03478 0.10726 76 4ZZ 0.04123 -0.01757 0.12252 0.02964 -0.04345 77 4XY -0.06490 0.09512 0.19192 0.03616 -0.08299 78 4XZ 0.19093 0.15147 -0.08161 -0.00021 0.08152 79 4YZ 0.14011 0.12280 0.06527 0.16916 -0.06510 80 8 H 1S 0.19170 0.11673 -0.31269 -0.04834 -0.15271 81 2S 0.15453 0.06564 -0.25452 -0.27190 -0.09179 82 9 C 1S -0.02507 0.00721 0.04701 -0.00721 0.03175 83 2S 0.03587 0.05048 0.87782 -0.31071 0.06757 84 2PX 0.14126 -0.05049 0.08225 -0.00558 0.05425 85 2PY -0.05338 0.01697 0.04364 -0.06460 0.02490 86 2PZ 0.08162 -0.01676 0.10326 -0.11290 -0.07600 87 3S -0.09852 -0.24052 -2.38315 0.46416 -1.03119 88 3PX 0.25922 0.05476 0.73124 -0.15638 0.16031 89 3PY -0.20728 -0.00369 -0.02028 0.77223 -0.38086 90 3PZ -0.58531 0.12517 -0.08519 0.45291 0.24899 91 4XX -0.02907 0.02776 0.00697 0.09137 0.05216 92 4YY 0.01967 -0.01770 0.04333 -0.03478 -0.10726 93 4ZZ -0.04124 -0.01758 -0.12252 -0.02964 0.04345 94 4XY -0.06489 -0.09510 0.19193 0.03616 -0.08297 95 4XZ -0.19094 0.15147 0.08159 0.00020 -0.08153 96 4YZ 0.14011 -0.12279 0.06528 0.16916 -0.06511 97 10 H 1S -0.19170 0.11675 0.31267 0.04835 0.15273 98 2S -0.15453 0.06566 0.25452 0.27190 0.09182 99 11 H 1S 0.03394 0.07486 -0.18994 -0.49884 0.31047 100 2S 0.13732 0.01391 -0.22953 -0.04276 0.08633 101 12 H 1S -0.03395 0.07488 0.18993 0.49885 -0.31049 102 2S -0.13733 0.01393 0.22952 0.04277 -0.08636 103 13 C 1S 0.00036 -0.01848 -0.01868 0.02536 -0.00315 104 2S -0.33101 0.43920 -0.40351 0.12816 -0.01087 105 2PX -0.08418 -0.02177 0.05528 -0.01780 0.01057 106 2PY 0.00875 0.21443 0.04202 -0.09045 0.03510 107 2PZ 0.13181 -0.05699 0.05390 0.07622 0.00678 108 3S 0.29960 -0.20397 1.58210 -1.08721 0.05833 109 3PX 0.93146 0.01749 -0.59776 0.15985 -0.11492 110 3PY 0.23907 -0.40462 0.47110 0.32923 -0.34120 111 3PZ -0.07887 0.24772 -0.51626 0.17359 -0.05300 112 4XX -0.14206 0.37461 -0.17536 -0.03870 0.06768 113 4YY -0.03708 -0.41598 0.00578 -0.03265 -0.00435 114 4ZZ 0.20141 0.01337 0.18208 0.10419 -0.08101 115 4XY 0.24292 0.03310 -0.03209 -0.14134 -0.02134 116 4XZ 0.13573 -0.00816 -0.05931 -0.12310 0.02013 117 4YZ -0.01905 0.05305 0.07618 -0.24706 0.14651 118 14 H 1S 0.22112 -0.21625 -0.09570 0.06315 -0.04585 119 2S 0.25163 0.02464 -0.23820 0.24012 -0.04631 120 15 H 1S -0.13678 -0.15690 0.13279 0.04176 -0.00513 121 2S -0.31930 -0.01287 0.15006 0.11752 -0.01480 122 16 C 1S -0.00036 -0.01848 0.01868 -0.02536 0.00315 123 2S 0.33100 0.43924 0.40347 -0.12817 0.01089 124 2PX 0.08419 -0.02178 -0.05527 0.01780 -0.01058 125 2PY 0.00875 -0.21443 0.04204 -0.09045 0.03510 126 2PZ -0.13181 -0.05700 -0.05390 -0.07622 -0.00679 127 3S -0.29961 -0.20409 -1.58208 1.08721 -0.05830 128 3PX -0.93146 0.01750 0.59776 -0.15985 0.11494 129 3PY 0.23906 0.40467 0.47106 0.32923 -0.34119 130 3PZ 0.07886 0.24776 0.51622 -0.17360 0.05300 131 4XX 0.14205 0.37464 0.17532 0.03869 -0.06767 132 4YY 0.03709 -0.41598 -0.00573 0.03265 0.00435 133 4ZZ -0.20140 0.01334 -0.18208 -0.10418 0.08101 134 4XY 0.24292 -0.03311 -0.03208 -0.14134 -0.02133 135 4XZ -0.13574 -0.00815 0.05931 0.12309 -0.02012 136 4YZ -0.01905 -0.05304 0.07618 -0.24707 0.14654 137 17 H 1S -0.22111 -0.21626 0.09572 -0.06315 0.04584 138 2S -0.25163 0.02465 0.23820 -0.24012 0.04632 139 18 H 1S 0.13678 -0.15691 -0.13278 -0.04176 0.00512 140 2S 0.31930 -0.01287 -0.15006 -0.11752 0.01479 141 19 O 1S -0.00497 0.00810 -0.02537 0.00035 -0.02567 142 2S -0.23468 0.28422 -0.32694 0.23369 0.08168 143 2PX -0.08468 0.02458 -0.00262 -0.06735 -0.19381 144 2PY -0.05637 0.01471 0.08249 0.11382 0.25255 145 2PZ 0.01927 -0.00771 0.06861 0.11829 0.15625 146 3S 0.58637 -0.83720 1.35431 -0.46492 0.30057 147 3PX 0.24368 0.11945 0.36420 0.03536 0.33734 148 3PY 0.17290 -0.28163 -0.01714 -0.23808 -0.18122 149 3PZ -0.00152 -0.11060 -0.29892 -0.22676 -0.26824 150 4XX -0.13829 -0.08265 -0.01705 0.01284 0.08441 151 4YY 0.05525 0.12315 -0.34388 0.02436 -0.23836 152 4ZZ -0.00161 0.07739 0.12903 0.07261 0.12415 153 4XY 0.03196 0.10594 -0.21147 0.13462 0.09241 154 4XZ 0.02075 -0.12686 -0.06797 -0.06854 0.02675 155 4YZ -0.18960 0.06862 0.08379 -0.07957 -0.10135 156 20 O 1S 0.00497 0.00810 0.02537 -0.00035 0.02568 157 2S 0.23468 0.28426 0.32690 -0.23370 -0.08172 158 2PX 0.08467 0.02458 0.00262 0.06735 0.19381 159 2PY -0.05636 -0.01470 0.08249 0.11382 0.25256 160 2PZ -0.01926 -0.00772 -0.06861 -0.11828 -0.15625 161 3S -0.58638 -0.83735 -1.35418 0.46493 -0.30049 162 3PX -0.24368 0.11940 -0.36421 -0.03537 -0.33735 163 3PY 0.17290 0.28163 -0.01717 -0.23807 -0.18124 164 3PZ 0.00152 -0.11057 0.29893 0.22676 0.26823 165 4XX 0.13830 -0.08264 0.01706 -0.01284 -0.08441 166 4YY -0.05525 0.12319 0.34386 -0.02436 0.23835 167 4ZZ 0.00160 0.07737 -0.12905 -0.07261 -0.12415 168 4XY 0.03195 -0.10596 -0.21145 0.13463 0.09243 169 4XZ -0.02076 -0.12685 0.06798 0.06854 -0.02678 170 4YZ -0.18959 -0.06861 0.08380 -0.07957 -0.10134 171 21 C 1S 0.00000 -0.02719 0.00000 0.00000 0.00000 172 2S 0.00000 -0.38702 0.00003 0.00000 0.00001 173 2PX 0.00000 -0.05606 0.00000 0.00000 0.00000 174 2PY -0.02450 0.00000 0.09886 -0.21291 -0.25288 175 2PZ 0.00000 -0.05466 0.00000 0.00000 0.00000 176 3S 0.00000 1.44019 -0.00010 0.00000 -0.00007 177 3PX 0.00001 0.24502 -0.00001 0.00000 0.00000 178 3PY 0.02046 0.00000 0.02630 0.00492 0.21270 179 3PZ 0.00000 -0.41959 0.00003 0.00000 0.00001 180 4XX 0.00000 0.11937 -0.00001 0.00000 -0.00001 181 4YY 0.00000 0.06937 0.00000 0.00000 0.00002 182 4ZZ 0.00000 -0.16386 0.00001 0.00000 -0.00001 183 4XY 0.10265 0.00000 -0.02624 0.24305 0.52115 184 4XZ 0.00000 -0.04169 0.00000 0.00000 -0.00001 185 4YZ -0.02668 0.00000 0.02658 -0.17876 -0.42425 186 22 H 1S 0.00000 0.04192 0.00000 0.00000 0.00001 187 2S 0.00000 -0.05277 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 -0.23184 0.00002 0.00000 0.00002 189 2S 0.00001 -0.10061 0.00001 0.00000 0.00001 141 142 143 144 145 V V V V V Eigenvalues -- 2.01480 2.02178 2.05148 2.05680 2.07263 1 1 C 1S 0.01803 0.01872 -0.02685 0.01331 -0.00370 2 2S 0.02993 0.30456 -0.83522 0.35422 -0.01740 3 2PX -0.06271 -0.07294 0.21343 -0.05541 0.03334 4 2PY -0.09621 -0.14384 0.03138 -0.11429 -0.02671 5 2PZ 0.03093 0.03791 -0.12116 0.01519 -0.04820 6 3S -0.26359 -0.41649 3.38267 -0.40012 0.27117 7 3PX 0.13354 0.21904 -1.31143 0.22408 -0.10637 8 3PY 0.23701 0.14703 -2.24262 0.07475 0.13334 9 3PZ -0.05886 -0.09169 0.78120 -0.09131 -0.01064 10 4XX -0.02243 0.06946 -0.08215 0.06641 0.20977 11 4YY -0.06946 -0.24472 -0.01235 -0.22227 -0.05972 12 4ZZ 0.15968 0.24906 0.17851 0.19047 -0.13969 13 4XY -0.33239 -0.05512 0.06650 0.11487 0.07718 14 4XZ 0.07386 0.05814 -0.14977 0.06360 -0.02211 15 4YZ 0.19720 0.00237 -0.00521 -0.06711 -0.09872 16 2 C 1S 0.01989 0.00086 -0.03761 -0.02342 0.01882 17 2S -0.61770 -0.14149 -0.13560 0.27512 0.00006 18 2PX -0.02869 0.02347 -0.28764 -0.02646 0.05649 19 2PY 0.20655 0.00532 -0.05119 -0.10666 0.01929 20 2PZ -0.01257 0.04789 0.21142 0.01391 -0.08987 21 3S 0.76287 0.27833 0.77675 0.05173 -0.50376 22 3PX -0.07394 0.17576 0.28486 0.28829 0.12445 23 3PY -0.88550 0.15049 0.77651 0.29566 0.10864 24 3PZ 0.12209 -0.25226 -0.50393 -0.07960 0.50832 25 4XX 0.02090 -0.05690 -0.03286 -0.13332 0.06235 26 4YY -0.07571 -0.07584 0.14891 0.08719 0.01637 27 4ZZ 0.17511 0.13682 -0.13532 -0.03490 -0.05628 28 4XY 0.01298 -0.19407 -0.08901 -0.10269 -0.10415 29 4XZ 0.02905 0.23330 -0.04133 0.09207 -0.03164 30 4YZ 0.04779 0.09573 0.21806 0.08188 -0.17280 31 3 C 1S 0.01989 0.00086 0.03761 -0.02342 0.01882 32 2S -0.61766 -0.14147 0.13560 0.27512 0.00006 33 2PX -0.02869 0.02348 0.28764 -0.02641 0.05648 34 2PY -0.20655 -0.00532 -0.05120 0.10665 -0.01929 35 2PZ -0.01257 0.04788 -0.21143 0.01388 -0.08986 36 3S 0.76271 0.27824 -0.77684 0.05166 -0.50374 37 3PX -0.07393 0.17574 -0.28490 0.28826 0.12447 38 3PY 0.88554 -0.15049 0.77654 -0.29553 -0.10866 39 3PZ 0.12207 -0.25222 0.50396 -0.07952 0.50833 40 4XX 0.02091 -0.05690 0.03288 -0.13332 0.06235 41 4YY -0.07575 -0.07584 -0.14891 0.08717 0.01638 42 4ZZ 0.17513 0.13683 0.13530 -0.03488 -0.05629 43 4XY -0.01298 0.19407 -0.08903 0.10268 0.10416 44 4XZ 0.02906 0.23329 0.04130 0.09207 -0.03165 45 4YZ -0.04777 -0.09571 0.21809 -0.08185 0.17279 46 4 C 1S 0.01803 0.01872 0.02685 0.01332 -0.00370 47 2S 0.02995 0.30459 0.83515 0.35434 -0.01745 48 2PX -0.06272 -0.07294 -0.21341 -0.05544 0.03336 49 2PY 0.09622 0.14385 0.03136 0.11430 0.02671 50 2PZ 0.03093 0.03791 0.12115 0.01521 -0.04820 51 3S -0.26369 -0.41658 -3.38256 -0.40066 0.27134 52 3PX 0.13356 0.21906 1.31137 0.22431 -0.10645 53 3PY -0.23710 -0.14712 -2.24262 -0.07509 -0.13324 54 3PZ -0.05887 -0.09171 -0.78114 -0.09143 -0.01060 55 4XX -0.02244 0.06947 0.08214 0.06642 0.20978 56 4YY -0.06947 -0.24472 0.01240 -0.22226 -0.05972 57 4ZZ 0.15968 0.24904 -0.17857 0.19045 -0.13969 58 4XY 0.33240 0.05512 0.06649 -0.11487 -0.07718 59 4XZ 0.07386 0.05815 0.14975 0.06362 -0.02212 60 4YZ -0.19720 -0.00236 -0.00522 0.06712 0.09872 61 5 H 1S 0.26692 0.05414 0.14829 -0.06088 -0.15630 62 2S -0.14228 -0.09430 0.66976 -0.04171 0.03020 63 6 H 1S 0.26692 0.05414 -0.14831 -0.06091 -0.15630 64 2S -0.14230 -0.09432 -0.66974 -0.04181 0.03023 65 7 C 1S 0.00350 0.00036 0.04097 -0.02929 -0.02474 66 2S 0.17776 -0.37574 0.48901 0.04793 0.13334 67 2PX -0.20161 -0.02923 0.09167 -0.08350 0.00408 68 2PY -0.04654 0.09421 0.06644 -0.01096 -0.08880 69 2PZ 0.06545 -0.08912 -0.03041 0.07191 -0.00168 70 3S -0.18803 0.09847 -1.63668 0.57494 0.61591 71 3PX -0.05375 0.02633 -0.75617 0.00031 0.28144 72 3PY 0.26235 -0.42045 -0.03018 0.09503 0.37652 73 3PZ -0.38410 0.64478 0.60139 -0.28499 0.05986 74 4XX 0.01607 0.12785 0.08278 -0.05443 -0.14506 75 4YY -0.01871 -0.00691 -0.03577 -0.14242 -0.26897 76 4ZZ 0.02096 -0.09696 -0.05482 0.15294 0.38270 77 4XY 0.14315 -0.05566 -0.09036 -0.13458 0.04660 78 4XZ 0.12970 0.00811 -0.09743 0.03073 0.06559 79 4YZ 0.00087 0.20732 -0.09582 -0.28691 -0.07156 80 8 H 1S -0.09770 0.29949 0.29011 -0.32657 -0.31664 81 2S -0.15006 0.24693 0.35648 -0.17202 0.03163 82 9 C 1S 0.00350 0.00036 -0.04097 -0.02930 -0.02474 83 2S 0.17777 -0.37575 -0.48900 0.04786 0.13336 84 2PX -0.20160 -0.02924 -0.09165 -0.08351 0.00409 85 2PY 0.04655 -0.09421 0.06645 0.01097 0.08879 86 2PZ 0.06544 -0.08911 0.03041 0.07191 -0.00168 87 3S -0.18812 0.09856 1.63665 0.57516 0.61587 88 3PX -0.05369 0.02636 0.75620 0.00043 0.28141 89 3PY -0.26241 0.42045 -0.03022 -0.09503 -0.37653 90 3PZ -0.38407 0.64471 -0.60137 -0.28506 0.05990 91 4XX 0.01607 0.12783 -0.08279 -0.05444 -0.14506 92 4YY -0.01871 -0.00691 0.03577 -0.14241 -0.26896 93 4ZZ 0.02096 -0.09694 0.05482 0.15293 0.38270 94 4XY -0.14316 0.05566 -0.09038 0.13456 -0.04660 95 4XZ 0.12970 0.00812 0.09742 0.03073 0.06558 96 4YZ -0.00088 -0.20733 -0.09584 0.28691 0.07158 97 10 H 1S -0.09768 0.29946 -0.29010 -0.32660 -0.31664 98 2S -0.15005 0.24690 -0.35647 -0.17206 0.03164 99 11 H 1S 0.19146 -0.01267 0.36142 -0.15288 0.02777 100 2S 0.23388 -0.11429 0.27544 -0.13848 -0.05737 101 12 H 1S 0.19141 -0.01268 -0.36140 -0.15293 0.02779 102 2S 0.23387 -0.11430 -0.27543 -0.13853 -0.05736 103 13 C 1S 0.01320 0.00138 -0.02620 -0.02605 0.00904 104 2S -0.06534 0.19912 -0.76008 0.00407 0.04397 105 2PX -0.00883 -0.07733 -0.03413 -0.00994 -0.06976 106 2PY 0.01747 0.08280 0.02592 0.01053 -0.01240 107 2PZ 0.07966 -0.02212 0.19566 0.00206 -0.02739 108 3S -0.37751 -0.08688 1.49539 0.28217 -0.28222 109 3PX -0.06907 0.24279 0.42712 -0.18137 -0.02886 110 3PY -0.02776 -0.08903 0.26181 0.02882 0.09367 111 3PZ 0.04623 0.04551 -0.43739 -0.07639 0.02788 112 4XX -0.12876 -0.00925 -0.02538 0.18951 -0.19596 113 4YY 0.06119 -0.13182 -0.06429 -0.19571 0.11396 114 4ZZ 0.07961 0.12609 0.15613 -0.04346 0.06062 115 4XY 0.03992 0.07398 -0.24540 0.17365 0.14390 116 4XZ -0.03022 0.07058 -0.16168 0.02729 -0.19551 117 4YZ 0.21404 -0.06670 0.10906 -0.22194 0.10408 118 14 H 1S 0.07748 0.01081 -0.01994 -0.25201 -0.03556 119 2S -0.01391 0.11834 0.06581 0.01339 0.03129 120 15 H 1S 0.15250 -0.04786 -0.14548 -0.05986 0.26458 121 2S 0.03920 -0.10104 -0.17087 0.05594 -0.06648 122 16 C 1S 0.01320 0.00138 0.02621 -0.02605 0.00904 123 2S -0.06530 0.19916 0.76008 0.00418 0.04391 124 2PX -0.00883 -0.07733 0.03413 -0.00994 -0.06976 125 2PY -0.01746 -0.08280 0.02593 -0.01053 0.01240 126 2PZ 0.07965 -0.02212 -0.19566 0.00203 -0.02738 127 3S -0.37763 -0.08697 -1.49543 0.28196 -0.28208 128 3PX -0.06906 0.24276 -0.42712 -0.18143 -0.02886 129 3PY 0.02775 0.08906 0.26181 -0.02879 -0.09369 130 3PZ 0.04627 0.04553 0.43740 -0.07633 0.02784 131 4XX -0.12876 -0.00924 0.02535 0.18951 -0.19595 132 4YY 0.06119 -0.13181 0.06434 -0.19569 0.11395 133 4ZZ 0.07961 0.12607 -0.15614 -0.04349 0.06063 134 4XY -0.03993 -0.07399 -0.24538 -0.17369 -0.14389 135 4XZ -0.03022 0.07059 0.16167 0.02731 -0.19551 136 4YZ -0.21402 0.06670 0.10902 0.22196 -0.10409 137 17 H 1S 0.07749 0.01081 0.01997 -0.25201 -0.03556 138 2S -0.01391 0.11834 -0.06582 0.01337 0.03128 139 18 H 1S 0.15251 -0.04785 0.14550 -0.05984 0.26457 140 2S 0.03921 -0.10103 0.17086 0.05597 -0.06648 141 19 O 1S 0.00325 0.01206 -0.00519 0.00267 0.00827 142 2S 0.42891 -0.07210 0.13064 0.19195 0.26730 143 2PX 0.01657 0.01653 0.10532 -0.03534 0.13359 144 2PY 0.11060 0.00399 0.03313 0.07305 -0.01986 145 2PZ -0.00233 0.12088 -0.01522 -0.03188 0.03192 146 3S -0.88438 -0.07278 -0.04271 -0.30335 -0.75852 147 3PX 0.03837 -0.20183 -0.16385 0.01685 -0.23367 148 3PY -0.29139 -0.13163 -0.03362 -0.09136 -0.12167 149 3PZ 0.00759 -0.35505 0.03529 0.22966 -0.22007 150 4XX 0.04639 0.13562 -0.03585 0.02915 -0.08344 151 4YY 0.12349 0.00344 0.02826 -0.02025 0.14445 152 4ZZ 0.00629 -0.12736 0.03631 0.09672 0.04352 153 4XY 0.04917 -0.25965 0.00236 0.08073 -0.03923 154 4XZ 0.20094 -0.08794 -0.13538 0.21164 -0.16361 155 4YZ 0.00302 -0.18397 0.03567 0.04196 -0.17817 156 20 O 1S 0.00325 0.01206 0.00519 0.00267 0.00827 157 2S 0.42891 -0.07211 -0.13067 0.19194 0.26730 158 2PX 0.01658 0.01652 -0.10531 -0.03535 0.13359 159 2PY -0.11057 -0.00400 0.03315 -0.07304 0.01986 160 2PZ -0.00235 0.12089 0.01522 -0.03188 0.03193 161 3S -0.88444 -0.07277 0.04278 -0.30336 -0.75852 162 3PX 0.03834 -0.20181 0.16385 0.01687 -0.23366 163 3PY 0.29138 0.13163 -0.03365 0.09135 0.12168 164 3PZ 0.00762 -0.35507 -0.03531 0.22967 -0.22007 165 4XX 0.04638 0.13562 0.03584 0.02916 -0.08344 166 4YY 0.12352 0.00343 -0.02826 -0.02026 0.14445 167 4ZZ 0.00627 -0.12735 -0.03632 0.09671 0.04352 168 4XY -0.04917 0.25964 0.00236 -0.08073 0.03924 169 4XZ 0.20095 -0.08794 0.13534 0.21166 -0.16362 170 4YZ -0.00304 0.18397 0.03568 -0.04196 0.17817 171 21 C 1S -0.03745 0.01819 0.00000 -0.00946 -0.02193 172 2S -0.14130 0.05246 -0.00001 0.22854 -0.23484 173 2PX 0.06465 0.03328 -0.00001 0.11511 0.04488 174 2PY -0.00001 0.00000 0.03808 0.00000 0.00000 175 2PZ -0.06874 0.06587 0.00000 -0.04943 0.02837 176 3S 1.30123 -0.16695 -0.00002 0.01619 0.89618 177 3PX 0.15864 0.44839 0.00002 -0.40820 0.66513 178 3PY 0.00001 0.00000 0.05413 0.00000 0.00000 179 3PZ -0.04991 0.50647 0.00000 -0.12317 0.13477 180 4XX 0.13329 -0.26278 -0.00001 0.09426 -0.32396 181 4YY -0.28233 0.15482 0.00002 -0.29866 0.10793 182 4ZZ 0.17104 0.11133 -0.00001 0.20685 0.21838 183 4XY 0.00002 -0.00001 0.00148 0.00000 0.00000 184 4XZ 0.13860 -0.02689 -0.00001 0.10656 -0.16655 185 4YZ -0.00002 0.00001 0.03354 0.00000 0.00000 186 22 H 1S -0.29761 -0.23994 0.00001 -0.09636 -0.31173 187 2S -0.10424 -0.11059 0.00000 0.07419 -0.12886 188 23 H 1S -0.25642 0.36577 0.00002 -0.19303 0.28849 189 2S -0.07850 0.17209 0.00001 -0.15997 0.06503 146 147 148 149 150 V V V V V Eigenvalues -- 2.09644 2.12497 2.12960 2.18738 2.21056 1 1 C 1S -0.02426 0.00126 0.02039 0.04375 0.00187 2 2S -0.36009 -0.03645 0.77696 0.28430 -0.00499 3 2PX 0.03903 -0.06418 -0.25126 -0.01800 0.01923 4 2PY 0.16753 0.05366 0.05533 -0.15980 -0.01209 5 2PZ -0.02274 0.00313 0.10948 -0.00283 0.01565 6 3S 0.41587 -0.30491 -2.78105 -0.95974 0.02172 7 3PX -0.27685 0.21471 1.49103 0.53893 0.01715 8 3PY -0.29216 -0.12850 1.32591 0.16620 0.09046 9 3PZ 0.18239 -0.06731 -0.53279 -0.29969 0.08239 10 4XX -0.19149 -0.20435 -0.30214 -0.01327 -0.09409 11 4YY 0.26235 0.16325 0.01134 -0.14258 -0.02444 12 4ZZ -0.15264 -0.00859 0.21659 0.27116 0.14336 13 4XY -0.03901 -0.13510 0.10457 -0.07944 -0.02429 14 4XZ -0.08925 0.18218 -0.09685 0.38808 -0.13399 15 4YZ 0.00445 0.03682 -0.03188 0.02127 0.09212 16 2 C 1S -0.01163 -0.02235 -0.01529 -0.07295 -0.01409 17 2S 0.12111 -0.08674 -0.04153 -0.52074 -0.24839 18 2PX -0.04700 -0.04372 0.19383 0.00228 -0.02258 19 2PY -0.04910 0.00520 -0.01232 0.02478 0.04430 20 2PZ 0.06310 0.03073 -0.09193 -0.02209 -0.00479 21 3S -0.01349 0.66206 1.28491 2.58945 0.79207 22 3PX -0.20976 0.17208 -0.63026 -0.21176 -0.49066 23 3PY 0.17314 -0.42064 -0.41226 -1.04929 -0.31147 24 3PZ -0.02956 -0.04957 -0.16795 0.10186 -0.04504 25 4XX 0.04318 0.01959 -0.15304 0.07811 -0.07409 26 4YY 0.02476 -0.02696 0.15250 0.14561 0.05964 27 4ZZ -0.10829 0.00959 0.00559 -0.18198 0.03483 28 4XY 0.09731 -0.04984 0.32305 0.06437 0.22066 29 4XZ -0.05760 0.15538 0.14172 -0.08638 -0.10329 30 4YZ 0.00492 -0.00830 0.09108 -0.15414 0.21186 31 3 C 1S -0.01163 -0.02234 0.01530 -0.07295 -0.01409 32 2S 0.12112 -0.08672 0.04157 -0.52072 -0.24842 33 2PX -0.04701 -0.04380 -0.19382 0.00228 -0.02258 34 2PY 0.04910 -0.00520 -0.01231 -0.02478 -0.04430 35 2PZ 0.06311 0.03077 0.09191 -0.02210 -0.00478 36 3S -0.01352 0.66152 -1.28515 2.58941 0.79222 37 3PX -0.20976 0.17235 0.63019 -0.21176 -0.49078 38 3PY -0.17318 0.42047 -0.41241 1.04926 0.31151 39 3PZ -0.02955 -0.04951 0.16797 0.10186 -0.04506 40 4XX 0.04318 0.01965 0.15303 0.07811 -0.07406 41 4YY 0.02476 -0.02703 -0.15248 0.14563 0.05960 42 4ZZ -0.10829 0.00959 -0.00560 -0.18199 0.03484 43 4XY -0.09730 0.04997 0.32302 -0.06437 -0.22069 44 4XZ -0.05760 0.15532 -0.14179 -0.08637 -0.10330 45 4YZ -0.00492 0.00834 0.09108 0.15414 -0.21186 46 4 C 1S -0.02426 0.00125 -0.02039 0.04375 0.00187 47 2S -0.36012 -0.03676 -0.77693 0.28431 -0.00497 48 2PX 0.03903 -0.06408 0.25128 -0.01800 0.01923 49 2PY -0.16753 -0.05364 0.05535 0.15979 0.01213 50 2PZ -0.02274 0.00308 -0.10948 -0.00283 0.01565 51 3S 0.41602 -0.30380 2.78116 -0.95977 0.02172 52 3PX -0.27692 0.21412 -1.49110 0.53893 0.01718 53 3PY 0.29223 0.12903 1.32586 -0.16623 -0.09050 54 3PZ 0.18241 -0.06711 0.53278 -0.29970 0.08242 55 4XX -0.19149 -0.20423 0.30222 -0.01326 -0.09414 56 4YY 0.26236 0.16324 -0.01141 -0.14259 -0.02442 57 4ZZ -0.15264 -0.00868 -0.21657 0.27116 0.14338 58 4XY 0.03902 0.13515 0.10452 0.07944 0.02432 59 4XZ -0.08925 0.18221 0.09678 0.38808 -0.13402 60 4YZ -0.00446 -0.03684 -0.03187 -0.02127 -0.09214 61 5 H 1S 0.05195 0.19101 -0.14963 0.18130 0.01257 62 2S 0.11564 -0.11840 -0.49473 -0.19674 0.01302 63 6 H 1S 0.05196 0.19107 0.14955 0.18129 0.01258 64 2S 0.11567 -0.11821 0.49477 -0.19674 0.01299 65 7 C 1S 0.00233 0.02372 -0.00104 0.02472 0.01672 66 2S -0.15861 0.01043 -0.43928 0.36094 0.44253 67 2PX 0.01290 -0.04505 -0.15804 -0.00329 -0.17526 68 2PY 0.06960 -0.02995 0.03387 -0.07525 -0.07348 69 2PZ -0.07006 -0.04311 -0.00697 -0.01158 0.06031 70 3S 0.09007 -0.40232 0.42205 -1.39637 -0.77176 71 3PX -0.26399 -0.01453 0.11689 -0.13435 0.00633 72 3PY -0.16769 0.01128 -0.39349 -0.01748 0.15973 73 3PZ 0.13211 -0.21246 -1.14498 -0.55304 -0.58086 74 4XX 0.03366 0.01325 0.08096 -0.14408 -0.15627 75 4YY 0.03881 0.06861 -0.08486 0.02407 -0.02857 76 4ZZ -0.03183 -0.01935 0.08028 0.06929 0.16166 77 4XY 0.05171 0.00882 0.00856 0.03525 0.04887 78 4XZ -0.09048 -0.01983 0.00731 -0.30075 0.05262 79 4YZ -0.14875 -0.05344 0.04254 0.00188 -0.12804 80 8 H 1S -0.04500 -0.01100 -0.26240 -0.03816 -0.19999 81 2S 0.06594 -0.01695 -0.39276 -0.00769 -0.12394 82 9 C 1S 0.00234 0.02372 0.00104 0.02472 0.01673 83 2S -0.15859 0.01060 0.43929 0.36096 0.44246 84 2PX 0.01291 -0.04498 0.15806 -0.00329 -0.17525 85 2PY -0.06960 0.02997 0.03386 0.07525 0.07347 86 2PZ -0.07006 -0.04310 0.00699 -0.01157 0.06028 87 3S 0.09003 -0.40247 -0.42192 -1.39641 -0.77183 88 3PX -0.26401 -0.01458 -0.11689 -0.13432 0.00632 89 3PY 0.16768 -0.01143 -0.39347 0.01746 -0.15968 90 3PZ 0.13212 -0.21196 1.14505 -0.55313 -0.58086 91 4XX 0.03366 0.01322 -0.08097 -0.14410 -0.15621 92 4YY 0.03882 0.06865 0.08484 0.02407 -0.02860 93 4ZZ -0.03184 -0.01938 -0.08028 0.06929 0.16164 94 4XY -0.05171 -0.00882 0.00857 -0.03526 -0.04884 95 4XZ -0.09048 -0.01984 -0.00730 -0.30074 0.05258 96 4YZ 0.14875 0.05346 0.04252 -0.00188 0.12808 97 10 H 1S -0.04500 -0.01089 0.26241 -0.03818 -0.19998 98 2S 0.06595 -0.01678 0.39277 -0.00772 -0.12393 99 11 H 1S -0.04938 0.02906 0.13834 -0.15851 -0.06075 100 2S -0.04095 0.15639 -0.09887 0.25049 0.04728 101 12 H 1S -0.04937 0.02900 -0.13835 -0.15850 -0.06077 102 2S -0.04094 0.15642 0.09881 0.25049 0.04729 103 13 C 1S 0.00116 0.00678 0.02623 0.01495 -0.01234 104 2S 0.33309 -0.02969 0.18024 0.10141 0.20619 105 2PX -0.01480 -0.04520 0.06623 -0.02758 0.01222 106 2PY 0.09866 -0.03069 -0.04749 0.01288 0.09912 107 2PZ -0.08563 0.05349 -0.01191 0.07710 -0.03016 108 3S -0.17979 -0.22349 -0.62884 -0.81798 -0.15498 109 3PX 0.03633 -0.45991 -0.90213 0.22228 0.16969 110 3PY -0.17733 0.02305 -0.29193 -0.00149 -0.12073 111 3PZ 0.27171 0.05428 -0.00894 0.49512 0.19925 112 4XX 0.19045 0.17034 0.07429 0.24627 0.05081 113 4YY -0.10497 0.05890 -0.07881 0.09234 -0.18553 114 4ZZ -0.11834 -0.20269 0.03540 -0.33221 0.05266 115 4XY -0.01423 0.41280 -0.20378 -0.15148 -0.17797 116 4XZ -0.10307 -0.32684 -0.14607 0.07532 0.04819 117 4YZ -0.05237 0.03409 -0.08784 0.07296 -0.04643 118 14 H 1S -0.09552 -0.42714 -0.15638 0.10578 0.12268 119 2S -0.06650 0.01012 -0.21309 0.02361 -0.11509 120 15 H 1S -0.03829 0.34686 0.15903 -0.14331 -0.15470 121 2S -0.05857 0.11942 0.25286 -0.05140 -0.04212 122 16 C 1S 0.00116 0.00677 -0.02623 0.01495 -0.01234 123 2S 0.33307 -0.02976 -0.18024 0.10144 0.20611 124 2PX -0.01480 -0.04522 -0.06621 -0.02758 0.01223 125 2PY -0.09867 0.03067 -0.04750 -0.01287 -0.09912 126 2PZ -0.08562 0.05350 0.01190 0.07710 -0.03015 127 3S -0.17975 -0.22326 0.62894 -0.81811 -0.15472 128 3PX 0.03634 -0.45954 0.90232 0.22228 0.16961 129 3PY 0.17733 -0.02317 -0.29193 0.00154 0.12067 130 3PZ 0.27170 0.05429 0.00892 0.49514 0.19918 131 4XX 0.19045 0.17031 -0.07436 0.24628 0.05081 132 4YY -0.10496 0.05894 0.07878 0.09233 -0.18553 133 4ZZ -0.11834 -0.20270 -0.03532 -0.33221 0.05267 134 4XY 0.01422 -0.41289 -0.20361 0.15149 0.17792 135 4XZ -0.10306 -0.32678 0.14621 0.07531 0.04824 136 4YZ 0.05237 -0.03413 -0.08783 -0.07297 0.04642 137 17 H 1S -0.09552 -0.42708 0.15655 0.10579 0.12266 138 2S -0.06650 0.01020 0.21308 0.02361 -0.11511 139 18 H 1S -0.03830 0.34680 -0.15918 -0.14331 -0.15471 140 2S -0.05857 0.11932 -0.25290 -0.05139 -0.04211 141 19 O 1S -0.00289 -0.00302 -0.00138 0.00030 0.01417 142 2S 0.23499 -0.25784 0.05509 -0.08026 0.03270 143 2PX 0.02032 0.02459 0.05611 -0.04454 0.15889 144 2PY 0.07764 -0.06795 -0.01442 -0.02223 -0.09602 145 2PZ 0.10137 -0.05849 0.05077 0.03992 -0.09219 146 3S -0.46431 0.62477 -0.23875 0.14348 -0.35999 147 3PX -0.19355 0.07397 -0.20860 0.26730 -0.14324 148 3PY -0.15157 0.16568 0.05973 -0.05015 -0.08400 149 3PZ -0.25249 0.13744 -0.16655 -0.24324 0.00416 150 4XX 0.23591 0.07026 -0.17436 -0.08435 0.09916 151 4YY 0.10460 -0.10339 0.03847 0.05750 0.02215 152 4ZZ -0.29115 -0.06409 0.14034 -0.00717 -0.05798 153 4XY -0.17204 -0.02148 -0.03903 0.04815 -0.17410 154 4XZ 0.07369 0.05886 -0.17897 -0.11033 0.15181 155 4YZ -0.19076 0.12334 -0.13071 -0.06130 0.06965 156 20 O 1S -0.00289 -0.00302 0.00138 0.00030 0.01417 157 2S 0.23499 -0.25785 -0.05500 -0.08026 0.03276 158 2PX 0.02031 0.02457 -0.05612 -0.04455 0.15891 159 2PY -0.07764 0.06795 -0.01444 0.02224 0.09599 160 2PZ 0.10137 -0.05852 -0.05075 0.03993 -0.09219 161 3S -0.46431 0.62486 0.23855 0.14344 -0.36006 162 3PX -0.19354 0.07405 0.20858 0.26729 -0.14329 163 3PY 0.15158 -0.16566 0.05978 0.05015 0.08403 164 3PZ -0.25249 0.13751 0.16651 -0.24325 0.00417 165 4XX 0.23591 0.07033 0.17433 -0.08435 0.09916 166 4YY 0.10459 -0.10340 -0.03843 0.05750 0.02216 167 4ZZ -0.29115 -0.06415 -0.14031 -0.00717 -0.05798 168 4XY 0.17205 0.02146 -0.03904 -0.04814 0.17412 169 4XZ 0.07369 0.05894 0.17895 -0.11035 0.15184 170 4YZ 0.19075 -0.12340 -0.13067 0.06131 -0.06962 171 21 C 1S -0.00155 0.01176 0.00000 -0.02410 -0.02407 172 2S 0.04872 0.07043 -0.00001 -0.34383 -0.52265 173 2PX 0.04219 0.02017 -0.00001 -0.09143 -0.11046 174 2PY 0.00000 0.00000 0.01104 0.00000 0.00001 175 2PZ 0.02609 0.03559 -0.00001 -0.03618 0.02505 176 3S 0.22341 -0.55804 0.00009 0.95386 0.92470 177 3PX 0.43275 -0.18605 0.00003 0.64899 1.19412 178 3PY 0.00000 0.00001 0.05227 0.00000 -0.00001 179 3PZ 0.79227 -0.17660 0.00003 0.20949 -0.06348 180 4XX -0.19913 -0.07532 0.00002 -0.13905 -0.18738 181 4YY -0.08073 0.17569 -0.00004 0.10829 0.26427 182 4ZZ 0.31144 -0.15947 0.00002 0.06305 -0.09295 183 4XY 0.00000 0.00000 -0.00248 0.00001 0.00000 184 4XZ 0.38397 -0.30593 0.00006 0.01756 -0.58577 185 4YZ 0.00000 0.00000 -0.02511 0.00000 0.00003 186 22 H 1S -0.57283 0.29733 -0.00005 -0.22462 -0.05326 187 2S -0.16863 0.00290 0.00000 -0.18230 -0.09878 188 23 H 1S 0.15429 0.17165 -0.00004 0.08583 0.40648 189 2S 0.21051 -0.08476 0.00002 0.18364 0.26164 151 152 153 154 155 V V V V V Eigenvalues -- 2.21616 2.24408 2.26305 2.31062 2.36655 1 1 C 1S 0.01158 0.01226 -0.00041 0.00475 0.00119 2 2S -0.11622 0.12765 -0.08860 0.25400 0.38145 3 2PX 0.01482 0.00423 0.04025 -0.09715 -0.10378 4 2PY 0.16922 0.05411 0.02410 -0.03261 -0.13840 5 2PZ 0.00665 0.02747 -0.03799 0.01671 0.06296 6 3S 0.05743 -1.60026 0.12591 -0.61206 0.12460 7 3PX -0.18291 0.79406 -0.17345 0.36238 0.08518 8 3PY -0.23134 0.49054 0.10966 0.06535 0.32429 9 3PZ -0.10496 -0.59609 0.03876 -0.40378 0.02698 10 4XX 0.24332 0.08702 0.12694 0.03288 0.13660 11 4YY -0.13572 -0.06517 -0.05262 0.05553 -0.32646 12 4ZZ -0.07344 -0.06326 -0.09152 -0.10742 0.18292 13 4XY 0.15557 0.04516 -0.02383 0.14301 0.05215 14 4XZ 0.16659 0.05227 -0.12019 0.26953 -0.14478 15 4YZ -0.10717 0.01495 0.13120 0.19516 0.01148 16 2 C 1S 0.01472 -0.00898 0.03335 -0.03879 0.02084 17 2S 0.12867 -0.52121 -0.13583 0.19657 0.06465 18 2PX 0.03061 0.17044 -0.01126 -0.00579 0.03815 19 2PY 0.01709 0.12325 0.07663 -0.14120 0.03808 20 2PZ -0.05575 0.09282 -0.00211 0.03333 -0.02054 21 3S -0.68813 0.87153 -0.57106 1.01256 -0.52235 22 3PX 0.52219 0.48058 0.04292 -0.01247 -0.25466 23 3PY 0.24257 -0.85794 0.06923 0.05984 0.29527 24 3PZ 0.06210 -0.33439 0.00691 0.16646 0.02216 25 4XX -0.12427 0.03981 0.12729 0.00688 -0.08788 26 4YY 0.16099 -0.15956 -0.12369 0.00865 0.23380 27 4ZZ -0.02693 0.20194 0.06982 -0.11586 -0.14859 28 4XY -0.16731 -0.12577 -0.10654 -0.00358 0.28104 29 4XZ 0.11596 0.17700 0.05865 0.09421 -0.20684 30 4YZ -0.04043 0.04608 0.10854 -0.26195 -0.02821 31 3 C 1S -0.01472 0.00898 -0.03335 0.03879 0.02084 32 2S -0.12863 0.52122 0.13581 -0.19659 0.06458 33 2PX -0.03060 -0.17044 0.01126 0.00579 0.03815 34 2PY 0.01710 0.12325 0.07663 -0.14120 -0.03810 35 2PZ 0.05575 -0.09282 0.00210 -0.03333 -0.02054 36 3S 0.68805 -0.87158 0.57112 -1.01251 -0.52214 37 3PX -0.52209 -0.48058 -0.04293 0.01246 -0.25465 38 3PY 0.24254 -0.85795 0.06925 0.05986 -0.29514 39 3PZ -0.06209 0.33440 -0.00690 -0.16647 0.02219 40 4XX 0.12429 -0.03981 -0.12729 -0.00688 -0.08789 41 4YY -0.16100 0.15956 0.12370 -0.00866 0.23381 42 4ZZ 0.02692 -0.20193 -0.06983 0.11588 -0.14857 43 4XY -0.16728 -0.12577 -0.10654 -0.00359 -0.28104 44 4XZ -0.11594 -0.17699 -0.05865 -0.09422 -0.20684 45 4YZ -0.04037 0.04607 0.10854 -0.26195 0.02821 46 4 C 1S -0.01158 -0.01226 0.00041 -0.00474 0.00119 47 2S 0.11624 -0.12765 0.08860 -0.25401 0.38144 48 2PX -0.01482 -0.00423 -0.04025 0.09715 -0.10377 49 2PY 0.16922 0.05411 0.02410 -0.03261 0.13840 50 2PZ -0.00665 -0.02747 0.03799 -0.01671 0.06295 51 3S -0.05748 1.60028 -0.12592 0.61205 0.12448 52 3PX 0.18292 -0.79407 0.17345 -0.36238 0.08523 53 3PY -0.23133 0.49056 0.10965 0.06536 -0.32433 54 3PZ 0.10494 0.59608 -0.03877 0.40378 0.02696 55 4XX -0.24329 -0.08702 -0.12694 -0.03288 0.13659 56 4YY 0.13571 0.06517 0.05262 -0.05553 -0.32646 57 4ZZ 0.07343 0.06326 0.09152 0.10743 0.18294 58 4XY 0.15557 0.04516 -0.02383 0.14301 -0.05218 59 4XZ -0.16655 -0.05228 0.12020 -0.26953 -0.14478 60 4YZ -0.10715 0.01495 0.13120 0.19516 -0.01149 61 5 H 1S -0.05530 -0.09002 -0.03327 0.02883 -0.09909 62 2S 0.11859 -0.27719 0.01712 -0.12379 -0.07099 63 6 H 1S 0.05531 0.09001 0.03328 -0.02882 -0.09910 64 2S -0.11861 0.27719 -0.01712 0.12378 -0.07100 65 7 C 1S -0.01991 -0.02448 -0.00751 -0.00423 0.00151 66 2S 0.37057 -0.67932 -0.09884 0.05184 -0.07589 67 2PX -0.05019 -0.02300 -0.05408 0.07639 0.09730 68 2PY -0.04356 -0.11350 -0.00194 -0.04510 0.01533 69 2PZ 0.13762 -0.22851 -0.00306 -0.02473 -0.00091 70 3S 0.29836 1.47867 0.49452 -0.13087 -0.12048 71 3PX 0.08866 -0.37063 0.18899 -0.04888 0.37971 72 3PY 0.24841 -0.50882 -0.09442 -0.42895 -0.09124 73 3PZ -0.12720 1.95775 -0.05171 -0.08324 -0.14836 74 4XX -0.29741 0.30703 -0.00904 -0.03233 0.03501 75 4YY 0.16141 0.02924 -0.02817 0.08799 0.08239 76 4ZZ 0.06807 -0.27724 0.05712 -0.10660 -0.12592 77 4XY 0.11863 0.06241 0.07008 0.02156 0.11446 78 4XZ 0.17945 -0.06808 0.26922 -0.15099 0.11591 79 4YZ 0.19956 0.18017 -0.18671 -0.19282 -0.01021 80 8 H 1S -0.05768 0.49285 -0.13446 0.01135 0.03315 81 2S -0.11289 0.50077 -0.02092 0.10297 -0.06442 82 9 C 1S 0.01991 0.02448 0.00751 0.00423 0.00151 83 2S -0.37065 0.67932 0.09886 -0.05184 -0.07595 84 2PX 0.05023 0.02299 0.05407 -0.07639 0.09728 85 2PY -0.04358 -0.11350 -0.00193 -0.04510 -0.01533 86 2PZ -0.13763 0.22851 0.00306 0.02473 -0.00092 87 3S -0.29824 -1.47864 -0.49456 0.13084 -0.12033 88 3PX -0.08866 0.37064 -0.18899 0.04886 0.37969 89 3PY 0.24844 -0.50885 -0.09443 -0.42895 0.09130 90 3PZ 0.12730 -1.95773 0.05169 0.08324 -0.14830 91 4XX 0.29744 -0.30703 0.00904 0.03233 0.03500 92 4YY -0.16140 -0.02924 0.02816 -0.08799 0.08240 93 4ZZ -0.06811 0.27724 -0.05711 0.10661 -0.12590 94 4XY 0.11864 0.06241 0.07007 0.02156 -0.11445 95 4XZ -0.17946 0.06808 -0.26922 0.15098 0.11592 96 4YZ 0.19953 0.18018 -0.18670 -0.19281 0.01023 97 10 H 1S 0.05772 -0.49286 0.13446 -0.01135 0.03313 98 2S 0.11291 -0.50077 0.02092 -0.10297 -0.06440 99 11 H 1S 0.08307 -0.19405 -0.13961 0.12517 -0.15786 100 2S -0.01332 -0.15855 0.02848 0.07495 -0.03475 101 12 H 1S -0.08306 0.19405 0.13961 -0.12516 -0.15787 102 2S 0.01332 0.15855 -0.02848 -0.07495 -0.03478 103 13 C 1S 0.02340 -0.04027 0.01113 -0.02454 -0.01571 104 2S 0.37337 -0.20255 -0.09295 -0.03051 -0.10321 105 2PX -0.03356 0.07591 0.03880 0.06746 0.00215 106 2PY 0.00991 0.01902 -0.04854 0.08506 -0.04960 107 2PZ -0.03197 -0.06644 0.04016 -0.02175 -0.01540 108 3S -1.26310 1.42604 -0.10443 0.62426 0.26062 109 3PX 0.36953 -0.78301 -0.12095 -0.26532 -0.01752 110 3PY -0.36109 0.66321 -0.06026 0.16048 0.08777 111 3PZ 0.28694 -0.10294 0.30479 -0.55550 -0.24806 112 4XX -0.00036 0.04670 0.33312 -0.45303 -0.05981 113 4YY -0.00264 0.08346 -0.06501 0.15790 -0.02195 114 4ZZ -0.04652 -0.16716 -0.19838 0.23505 0.05424 115 4XY -0.24600 -0.26116 -0.22045 -0.27029 0.07778 116 4XZ -0.25524 -0.18047 0.04102 0.01173 -0.38785 117 4YZ -0.04697 0.06408 0.06517 -0.07116 0.05158 118 14 H 1S 0.12594 -0.19519 -0.05543 0.17147 -0.17081 119 2S 0.09172 -0.28499 -0.10316 -0.07709 0.11973 120 15 H 1S 0.05246 0.05381 -0.16611 0.06335 0.19307 121 2S -0.07377 0.21029 0.04028 0.17401 -0.01320 122 16 C 1S -0.02340 0.04027 -0.01113 0.02454 -0.01571 123 2S -0.37341 0.20254 0.09296 0.03052 -0.10327 124 2PX 0.03355 -0.07591 -0.03880 -0.06746 0.00215 125 2PY 0.00993 0.01902 -0.04854 0.08506 0.04959 126 2PZ 0.03197 0.06644 -0.04016 0.02175 -0.01541 127 3S 1.26311 -1.42603 0.10441 -0.62427 0.26094 128 3PX -0.36956 0.78301 0.12096 0.26533 -0.01755 129 3PY -0.36112 0.66320 -0.06027 0.16049 -0.08787 130 3PZ -0.28696 0.10292 -0.30478 0.55551 -0.24814 131 4XX 0.00035 -0.04670 -0.33313 0.45303 -0.05982 132 4YY 0.00269 -0.08346 0.06502 -0.15790 -0.02194 133 4ZZ 0.04650 0.16717 0.19838 -0.23505 0.05425 134 4XY -0.24603 -0.26117 -0.22044 -0.27030 -0.07779 135 4XZ 0.25523 0.18048 -0.04102 -0.01173 -0.38785 136 4YZ -0.04699 0.06408 0.06517 -0.07116 -0.05155 137 17 H 1S -0.12596 0.19519 0.05544 -0.17148 -0.17083 138 2S -0.09170 0.28499 0.10316 0.07709 0.11973 139 18 H 1S -0.05243 -0.05380 0.16611 -0.06335 0.19306 140 2S 0.07378 -0.21029 -0.04029 -0.17401 -0.01319 141 19 O 1S 0.01502 -0.02909 0.01430 -0.00077 -0.02443 142 2S -0.32286 -0.00130 -0.11287 0.19778 -0.23397 143 2PX -0.12458 0.06128 -0.03229 0.06654 0.01432 144 2PY -0.13298 0.06110 -0.07058 0.01412 -0.00665 145 2PZ 0.02833 -0.08112 0.07417 0.01325 0.04097 146 3S 0.32584 0.86634 0.00889 -0.36929 0.95915 147 3PX 0.23047 0.31628 -0.09040 -0.26485 0.12173 148 3PY 0.15516 0.07780 0.10977 0.00503 0.28040 149 3PZ -0.05412 0.21683 -0.19121 -0.02619 -0.16461 150 4XX 0.03128 -0.06563 0.05863 0.04297 0.06756 151 4YY -0.03523 -0.00577 0.10599 0.11538 0.02429 152 4ZZ -0.04277 -0.03166 -0.13730 -0.13391 -0.23202 153 4XY 0.09941 0.08992 -0.14918 -0.04334 -0.08091 154 4XZ -0.15965 0.24992 -0.05579 0.08968 -0.05912 155 4YZ 0.10593 0.03461 -0.30608 -0.16624 -0.12368 156 20 O 1S -0.01503 0.02909 -0.01430 0.00077 -0.02443 157 2S 0.32286 0.00131 0.11287 -0.19778 -0.23399 158 2PX 0.12455 -0.06128 0.03229 -0.06654 0.01432 159 2PY -0.13300 0.06110 -0.07058 0.01412 0.00665 160 2PZ -0.02831 0.08111 -0.07417 -0.01325 0.04097 161 3S -0.32575 -0.86634 -0.00891 0.36929 0.95923 162 3PX -0.23043 -0.31629 0.09040 0.26486 0.12176 163 3PY 0.15515 0.07780 0.10978 0.00503 -0.28042 164 3PZ 0.05410 -0.21680 0.19120 0.02619 -0.16462 165 4XX -0.03130 0.06563 -0.05864 -0.04298 0.06757 166 4YY 0.03522 0.00576 -0.10599 -0.11538 0.02427 167 4ZZ 0.04277 0.03167 0.13730 0.13392 -0.23202 168 4XY 0.09937 0.08991 -0.14918 -0.04335 0.08090 169 4XZ 0.15961 -0.24991 0.05579 -0.08968 -0.05913 170 4YZ 0.10594 0.03461 -0.30607 -0.16624 0.12368 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.01271 172 2S 0.00004 0.00001 -0.00001 0.00000 0.00485 173 2PX 0.00001 0.00000 0.00000 0.00000 -0.05167 174 2PY 0.09661 -0.04083 0.00499 -0.06806 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.05185 176 3S -0.00007 -0.00002 0.00003 0.00000 -0.45918 177 3PX -0.00010 -0.00001 0.00002 0.00000 -0.25092 178 3PY -0.13197 0.07954 -0.06317 0.03909 0.00000 179 3PZ 0.00002 -0.00001 0.00000 0.00000 0.25772 180 4XX 0.00001 0.00001 -0.00001 0.00000 0.37068 181 4YY -0.00003 -0.00001 0.00001 0.00000 0.03578 182 4ZZ 0.00001 0.00000 0.00000 0.00000 -0.40617 183 4XY -0.01266 0.22687 -0.41418 -0.20229 0.00000 184 4XZ 0.00006 0.00000 -0.00001 0.00000 0.23126 185 4YZ 0.25866 0.06847 -0.37461 -0.27745 -0.00001 186 22 H 1S 0.00000 0.00001 0.00000 0.00000 0.23564 187 2S 0.00001 0.00000 0.00000 0.00000 -0.19062 188 23 H 1S -0.00004 0.00000 0.00001 0.00000 -0.21496 189 2S -0.00002 0.00000 0.00000 0.00000 0.08341 156 157 158 159 160 V V V V V Eigenvalues -- 2.37321 2.39123 2.41233 2.44114 2.46303 1 1 C 1S 0.01379 0.01635 0.01770 -0.03190 -0.00657 2 2S -0.12761 -0.01034 0.03793 -0.00418 -0.13631 3 2PX 0.09580 0.10466 0.06982 0.02881 -0.00277 4 2PY 0.03984 -0.06685 0.03109 -0.17993 0.13433 5 2PZ -0.08703 -0.00567 0.04951 -0.00740 0.02238 6 3S -1.69988 -0.22459 -1.26654 -0.09755 -0.10128 7 3PX 0.73323 0.22432 0.60525 0.39075 -0.13937 8 3PY 0.50997 0.03768 0.43977 0.06547 -0.42095 9 3PZ -0.37116 -0.04595 -0.02194 -0.12437 0.07650 10 4XX -0.09677 -0.19922 -0.10045 -0.00142 -0.26756 11 4YY -0.05519 0.00004 -0.04818 0.22280 0.21134 12 4ZZ 0.17343 0.22366 0.16072 -0.26748 -0.00191 13 4XY 0.15776 0.17957 -0.28251 -0.21084 -0.08348 14 4XZ -0.10856 -0.01945 0.02810 -0.17129 0.06163 15 4YZ 0.22357 -0.01037 -0.60953 -0.07329 0.07277 16 2 C 1S -0.06136 -0.01163 -0.04610 -0.03530 0.01364 17 2S -1.11240 -0.05960 -0.42519 -0.74700 0.16418 18 2PX 0.08421 0.09687 0.12029 -0.14041 0.04784 19 2PY 0.19275 -0.03688 0.01790 0.14689 -0.04254 20 2PZ 0.05568 -0.02749 0.12918 0.02910 0.01905 21 3S 3.28753 0.27145 1.89233 2.39845 -0.69205 22 3PX 0.13285 0.00294 0.07528 -0.25224 0.53253 23 3PY -1.90147 -0.24381 -0.82833 -1.30938 0.65746 24 3PZ 0.24149 -0.27901 0.43603 0.30150 -0.15596 25 4XX -0.04968 0.04113 -0.06677 0.07970 -0.39641 26 4YY -0.04191 -0.23755 -0.05857 -0.05067 0.44394 27 4ZZ 0.25763 0.22548 0.15769 0.09115 -0.05351 28 4XY -0.13920 0.05841 -0.06626 0.13955 -0.23486 29 4XZ -0.02992 -0.24992 -0.02752 0.04805 -0.07359 30 4YZ -0.09775 0.31335 -0.02427 -0.08229 0.15801 31 3 C 1S 0.06136 -0.01163 0.04610 0.03530 0.01364 32 2S 1.11242 -0.05954 0.42521 0.74700 0.16416 33 2PX -0.08422 0.09686 -0.12029 0.14041 0.04784 34 2PY 0.19274 0.03689 0.01790 0.14689 0.04254 35 2PZ -0.05568 -0.02749 -0.12918 -0.02911 0.01905 36 3S -3.28762 0.27134 -1.89238 -2.39844 -0.69194 37 3PX -0.13287 0.00292 -0.07527 0.25224 0.53253 38 3PY -1.90153 0.24372 -0.82836 -1.30937 -0.65742 39 3PZ -0.24142 -0.27902 -0.43602 -0.30149 -0.15594 40 4XX 0.04967 0.04113 0.06677 -0.07970 -0.39642 41 4YY 0.04194 -0.23755 0.05858 0.05066 0.44393 42 4ZZ -0.25766 0.22548 -0.15769 -0.09114 -0.05350 43 4XY -0.13921 -0.05843 -0.06625 0.13954 0.23487 44 4XZ 0.02992 -0.24991 0.02751 -0.04806 -0.07360 45 4YZ -0.09773 -0.31334 -0.02429 -0.08230 -0.15802 46 4 C 1S -0.01379 0.01635 -0.01770 0.03191 -0.00656 47 2S 0.12764 -0.01034 -0.03793 0.00419 -0.13631 48 2PX -0.09582 0.10466 -0.06981 -0.02880 -0.00277 49 2PY 0.03985 0.06686 0.03108 -0.17993 -0.13433 50 2PZ 0.08704 -0.00566 -0.04951 0.00740 0.02239 51 3S 1.69992 -0.22446 1.26654 0.09753 -0.10132 52 3PX -0.73324 0.22427 -0.60525 -0.39073 -0.13936 53 3PY 0.50996 -0.03763 0.43978 0.06547 0.42094 54 3PZ 0.37116 -0.04592 0.02194 0.12436 0.07649 55 4XX 0.09680 -0.19921 0.10044 0.00141 -0.26757 56 4YY 0.05517 0.00006 0.04817 -0.22280 0.21134 57 4ZZ -0.17344 0.22363 -0.16070 0.26750 -0.00190 58 4XY 0.15777 -0.17955 -0.28252 -0.21085 0.08349 59 4XZ 0.10854 -0.01943 -0.02810 0.17129 0.06163 60 4YZ 0.22356 0.01040 -0.60953 -0.07328 -0.07276 61 5 H 1S -0.06504 -0.06027 0.00462 -0.06813 0.18412 62 2S -0.19351 -0.05746 -0.15003 -0.13494 0.07806 63 6 H 1S 0.06504 -0.06026 -0.00463 0.06812 0.18413 64 2S 0.19352 -0.05745 0.15004 0.13494 0.07805 65 7 C 1S -0.03709 0.00994 -0.04165 0.03168 -0.03556 66 2S -0.52582 -0.30816 -0.38734 0.53410 -0.02135 67 2PX -0.22401 -0.08370 -0.14475 -0.17582 0.02299 68 2PY 0.00602 0.10924 -0.04963 -0.01919 0.10508 69 2PZ -0.12730 -0.02435 -0.04823 0.09113 0.06708 70 3S 0.98258 0.11410 1.24865 -2.24909 0.77259 71 3PX -0.44364 -0.12764 0.02084 -0.20536 0.08211 72 3PY -0.41329 -0.07890 -0.51339 0.66086 -0.02789 73 3PZ 0.71024 0.29089 0.39949 -1.34361 0.67847 74 4XX -0.07572 -0.10307 -0.06332 0.13087 -0.13286 75 4YY 0.04113 0.18649 0.10741 0.03730 -0.09534 76 4ZZ 0.14601 0.07707 -0.00609 -0.26886 0.19820 77 4XY -0.13030 -0.00460 0.13144 0.02444 0.07956 78 4XZ 0.06342 -0.16074 -0.00901 0.06489 0.01174 79 4YZ -0.25619 0.19553 -0.07049 -0.02294 0.20405 80 8 H 1S -0.14081 0.07953 -0.07413 0.03199 0.02283 81 2S 0.33184 0.09860 0.19490 -0.38933 0.21980 82 9 C 1S 0.03709 0.00994 0.04165 -0.03168 -0.03556 83 2S 0.52583 -0.30809 0.38734 -0.53411 -0.02136 84 2PX 0.22403 -0.08370 0.14475 0.17581 0.02299 85 2PY 0.00603 -0.10923 -0.04964 -0.01919 -0.10508 86 2PZ 0.12730 -0.02434 0.04823 -0.09113 0.06708 87 3S -0.98258 0.11390 -1.24861 2.24909 0.77258 88 3PX 0.44369 -0.12762 -0.02084 0.20535 0.08210 89 3PY -0.41331 0.07885 -0.51340 0.66087 0.02790 90 3PZ -0.71025 0.29078 -0.39946 1.34360 0.67849 91 4XX 0.07573 -0.10306 0.06331 -0.13087 -0.13286 92 4YY -0.04114 0.18648 -0.10741 -0.03729 -0.09535 93 4ZZ -0.14602 0.07705 0.00609 0.26886 0.19821 94 4XY -0.13031 0.00458 0.13144 0.02444 -0.07956 95 4XZ -0.06339 -0.16075 0.00901 -0.06490 0.01173 96 4YZ -0.25617 -0.19555 -0.07049 -0.02294 -0.20404 97 10 H 1S 0.14081 0.07954 0.07413 -0.03199 0.02283 98 2S -0.33185 0.09856 -0.19490 0.38933 0.21981 99 11 H 1S -0.10272 0.16998 -0.02257 -0.07204 -0.29993 100 2S -0.35142 0.01352 -0.11433 -0.25864 -0.12918 101 12 H 1S 0.10269 0.16999 0.02257 0.07204 -0.29992 102 2S 0.35142 0.01354 0.11432 0.25865 -0.12919 103 13 C 1S -0.09675 0.00242 -0.06697 -0.03317 -0.00983 104 2S -0.74077 0.08105 -0.57561 0.16252 0.22544 105 2PX 0.03382 -0.01571 0.01428 -0.03259 0.00389 106 2PY 0.04808 0.04901 0.06879 0.09161 0.01615 107 2PZ -0.10259 0.01130 -0.03379 -0.15897 -0.09459 108 3S 4.31795 -0.05336 2.88680 1.20731 0.10940 109 3PX -0.29091 0.05376 -0.28167 0.75746 -0.05369 110 3PY 1.32859 -0.07918 0.63546 0.24622 -0.00707 111 3PZ -1.13137 0.01794 -0.96932 -0.30038 -0.10971 112 4XX -0.20213 0.06157 -0.27739 -0.33349 -0.04577 113 4YY 0.17901 -0.07870 0.15332 0.24502 -0.10110 114 4ZZ 0.04452 0.01633 0.14564 -0.02828 0.05354 115 4XY 0.02141 0.05015 0.08302 -0.19260 0.04379 116 4XZ -0.01457 -0.29158 -0.17788 0.26544 0.04015 117 4YZ -0.35852 -0.06353 0.08369 0.12501 0.01594 118 14 H 1S -0.27686 -0.14142 -0.20013 0.33786 -0.02374 119 2S -0.09614 0.10226 -0.08017 0.12516 0.07873 120 15 H 1S -0.16308 0.08809 0.07949 -0.22658 0.01483 121 2S 0.11911 -0.02963 0.05626 -0.19314 0.01578 122 16 C 1S 0.09675 0.00243 0.06697 0.03317 -0.00983 123 2S 0.74075 0.08111 0.57561 -0.16252 0.22541 124 2PX -0.03382 -0.01571 -0.01428 0.03259 0.00389 125 2PY 0.04809 -0.04901 0.06879 0.09161 -0.01616 126 2PZ 0.10259 0.01130 0.03378 0.15897 -0.09459 127 3S -4.31793 -0.05361 -2.88679 -1.20730 0.10953 128 3PX 0.29091 0.05381 0.28167 -0.75745 -0.05371 129 3PY 1.32859 0.07927 0.63548 0.24623 0.00704 130 3PZ 1.13132 0.01800 0.96930 0.30037 -0.10975 131 4XX 0.20212 0.06156 0.27739 0.33349 -0.04578 132 4YY -0.17901 -0.07870 -0.15333 -0.24501 -0.10110 133 4ZZ -0.04451 0.01633 -0.14564 0.02828 0.05355 134 4XY 0.02140 -0.05015 0.08302 -0.19260 -0.04380 135 4XZ 0.01456 -0.29157 0.17787 -0.26544 0.04015 136 4YZ -0.35852 0.06350 0.08369 0.12501 -0.01593 137 17 H 1S 0.27686 -0.14138 0.20013 -0.33786 -0.02376 138 2S 0.09615 0.10228 0.08018 -0.12516 0.07872 139 18 H 1S 0.16309 0.08809 -0.07949 0.22658 0.01483 140 2S -0.11910 -0.02965 -0.05626 0.19314 0.01578 141 19 O 1S -0.01146 -0.00330 -0.00823 0.00932 0.01138 142 2S -0.29412 0.11152 -0.12823 -0.10983 0.20645 143 2PX -0.07251 0.00227 -0.03408 -0.03313 0.03902 144 2PY -0.02422 0.02609 -0.02427 -0.04418 0.02964 145 2PZ 0.04168 0.02467 0.04966 0.02585 0.01898 146 3S 0.94372 -0.19838 0.46146 -0.23947 -0.61439 147 3PX 0.40959 -0.15911 0.15053 -0.13568 -0.23875 148 3PY 0.15717 -0.00156 0.15760 0.06964 -0.15317 149 3PZ -0.09361 0.00785 -0.09672 -0.12125 -0.12619 150 4XX 0.03452 -0.29019 0.11450 -0.20119 -0.19983 151 4YY -0.10874 0.06341 0.04496 0.06518 0.06605 152 4ZZ -0.03487 0.21879 -0.23559 0.19104 0.23359 153 4XY 0.10505 0.12670 0.02132 0.07819 -0.11942 154 4XZ -0.04447 -0.14264 0.03513 -0.32822 -0.06190 155 4YZ 0.10083 0.09876 -0.13085 -0.01209 -0.22831 156 20 O 1S 0.01146 -0.00330 0.00823 -0.00932 0.01137 157 2S 0.29409 0.11154 0.12824 0.10984 0.20645 158 2PX 0.07251 0.00227 0.03408 0.03313 0.03902 159 2PY -0.02422 -0.02609 -0.02427 -0.04418 -0.02965 160 2PZ -0.04168 0.02467 -0.04966 -0.02585 0.01898 161 3S -0.94362 -0.19846 -0.46148 0.23946 -0.61437 162 3PX -0.40956 -0.15915 -0.15053 0.13568 -0.23875 163 3PY 0.15715 0.00156 0.15761 0.06964 0.15316 164 3PZ 0.09360 0.00786 0.09673 0.12125 -0.12619 165 4XX -0.03449 -0.29020 -0.11451 0.20118 -0.19983 166 4YY 0.10873 0.06343 -0.04497 -0.06518 0.06605 167 4ZZ 0.03484 0.21879 0.23561 -0.19104 0.23358 168 4XY 0.10507 -0.12670 0.02131 0.07818 0.11942 169 4XZ 0.04448 -0.14265 -0.03513 0.32821 -0.06189 170 4YZ 0.10085 -0.09875 -0.13085 -0.01211 0.22831 171 21 C 1S 0.00000 0.00653 0.00000 0.00000 0.00046 172 2S 0.00000 0.07477 0.00001 0.00000 0.14835 173 2PX 0.00000 -0.01360 0.00000 0.00000 0.07122 174 2PY 0.03284 0.00000 -0.02054 0.07974 0.00000 175 2PZ 0.00000 0.01033 0.00000 0.00000 -0.05403 176 3S -0.00002 -0.21507 -0.00001 0.00000 0.11079 177 3PX -0.00001 -0.19841 -0.00001 0.00000 -0.18899 178 3PY 0.01361 0.00000 0.02675 0.03902 0.00000 179 3PZ 0.00000 0.02312 -0.00001 0.00000 -0.03506 180 4XX 0.00003 -0.27991 0.00000 -0.00001 0.28323 181 4YY 0.00001 -0.11845 0.00000 0.00000 0.04925 182 4ZZ -0.00004 0.38591 0.00000 0.00001 -0.34743 183 4XY 0.13453 0.00000 -0.11475 0.15312 0.00000 184 4XZ 0.00001 0.09974 0.00000 0.00000 0.09132 185 4YZ 0.12300 0.00001 -0.20558 0.13651 0.00000 186 22 H 1S 0.00003 -0.18884 0.00001 -0.00001 0.21113 187 2S -0.00001 0.10627 0.00000 0.00000 -0.12066 188 23 H 1S -0.00002 0.07524 0.00000 0.00000 -0.22299 189 2S 0.00000 -0.09994 0.00000 0.00000 -0.03580 161 162 163 164 165 V V V V V Eigenvalues -- 2.46838 2.48834 2.54457 2.57287 2.62386 1 1 C 1S 0.02336 0.00311 -0.02554 -0.05142 0.02077 2 2S -0.05288 -0.06310 -0.22418 -0.47838 0.10151 3 2PX 0.11872 0.02351 -0.01809 0.07127 0.05349 4 2PY -0.07525 0.02758 0.01439 -0.09934 -0.04622 5 2PZ -0.06636 -0.00721 0.02846 -0.04525 -0.03711 6 3S -0.34323 -0.34178 2.55920 2.27999 -0.47994 7 3PX 0.30171 0.34376 -1.17446 -0.89437 0.32664 8 3PY 0.14692 -0.20211 -0.91115 -0.93783 0.01549 9 3PZ -0.16152 -0.05124 0.66515 0.36773 -0.15257 10 4XX -0.04206 -0.00967 0.11198 0.13404 -0.13248 11 4YY 0.04103 -0.02048 0.00097 0.17058 0.05496 12 4ZZ 0.06865 0.04489 -0.08789 -0.24358 0.05626 13 4XY 0.13491 -0.02749 -0.04631 0.18161 0.08174 14 4XZ 0.07849 0.03123 -0.11972 -0.23850 0.11160 15 4YZ -0.06444 -0.28510 -0.17660 0.02652 -0.01929 16 2 C 1S -0.03437 -0.00799 0.08490 0.00525 -0.01105 17 2S -0.16331 -0.25491 0.72967 -0.47190 -0.10745 18 2PX 0.02448 -0.01162 0.01225 -0.14165 0.10017 19 2PY 0.00253 0.04280 -0.04364 0.11053 0.01951 20 2PZ -0.00623 -0.06065 0.11440 0.00902 0.00696 21 3S 0.97875 0.65364 -3.51764 0.74467 0.45861 22 3PX 0.03174 0.68474 0.29228 -0.38065 0.31687 23 3PY -0.86952 -0.48058 1.63326 -0.47523 -0.38082 24 3PZ 0.18165 0.28235 0.17729 0.02924 0.17207 25 4XX 0.22220 0.00045 -0.03050 -0.01595 -0.07111 26 4YY -0.52104 0.08652 0.13762 0.18899 -0.07017 27 4ZZ 0.30070 -0.01604 -0.15949 -0.00527 0.16071 28 4XY -0.09198 -0.01449 -0.06885 0.16727 -0.25236 29 4XZ -0.09719 -0.00259 -0.05645 0.01643 -0.20535 30 4YZ -0.00766 -0.00236 -0.22630 -0.05086 -0.03227 31 3 C 1S -0.03437 0.00799 -0.08490 -0.00525 -0.01105 32 2S -0.16331 0.25491 -0.72968 0.47190 -0.10745 33 2PX 0.02449 0.01162 -0.01225 0.14165 0.10017 34 2PY -0.00253 0.04280 -0.04364 0.11053 -0.01951 35 2PZ -0.00622 0.06065 -0.11440 -0.00902 0.00696 36 3S 0.97877 -0.65365 3.51766 -0.74468 0.45859 37 3PX 0.03175 -0.68473 -0.29228 0.38064 0.31687 38 3PY 0.86953 -0.48059 1.63327 -0.47524 0.38081 39 3PZ 0.18163 -0.28235 -0.17731 -0.02924 0.17206 40 4XX 0.22220 -0.00045 0.03050 0.01595 -0.07110 41 4YY -0.52104 -0.08652 -0.13763 -0.18899 -0.07017 42 4ZZ 0.30070 0.01603 0.15950 0.00527 0.16071 43 4XY 0.09198 -0.01448 -0.06885 0.16727 0.25236 44 4XZ -0.09719 0.00259 0.05645 -0.01643 -0.20535 45 4YZ 0.00768 -0.00236 -0.22629 -0.05086 0.03227 46 4 C 1S 0.02336 -0.00311 0.02554 0.05142 0.02077 47 2S -0.05287 0.06310 0.22418 0.47838 0.10152 48 2PX 0.11872 -0.02351 0.01809 -0.07127 0.05348 49 2PY 0.07525 0.02758 0.01439 -0.09934 0.04622 50 2PZ -0.06636 0.00721 -0.02846 0.04525 -0.03711 51 3S -0.34326 0.34178 -2.55920 -2.27999 -0.47996 52 3PX 0.30172 -0.34376 1.17446 0.89436 0.32665 53 3PY -0.14694 -0.20210 -0.91117 -0.93784 -0.01551 54 3PZ -0.16152 0.05125 -0.66513 -0.36771 -0.15257 55 4XX -0.04206 0.00967 -0.11197 -0.13404 -0.13248 56 4YY 0.04103 0.02048 -0.00098 -0.17058 0.05496 57 4ZZ 0.06866 -0.04488 0.08789 0.24358 0.05626 58 4XY -0.13491 -0.02749 -0.04631 0.18162 -0.08173 59 4XZ 0.07850 -0.03123 0.11973 0.23849 0.11160 60 4YZ 0.06445 -0.28510 -0.17660 0.02653 0.01929 61 5 H 1S -0.08802 -0.03070 0.00247 -0.14226 0.00541 62 2S -0.08826 -0.01527 0.40807 0.38239 -0.10203 63 6 H 1S -0.08802 0.03070 -0.00248 0.14227 0.00541 64 2S -0.08827 0.01527 -0.40807 -0.38240 -0.10204 65 7 C 1S 0.00664 0.04664 -0.04924 0.07490 -0.00440 66 2S 0.11525 -0.03355 -0.56412 0.80638 0.19433 67 2PX -0.12822 0.05862 0.25398 -0.01813 0.12136 68 2PY -0.06729 0.09608 -0.04494 0.14484 -0.07479 69 2PZ 0.01217 -0.04865 -0.05098 0.05652 0.03510 70 3S -0.27293 -1.28243 2.75636 -3.47827 -0.30403 71 3PX -0.03622 0.55675 0.72121 -0.51570 0.44612 72 3PY 0.16483 1.07873 -0.54355 1.34764 0.29619 73 3PZ -0.24563 -0.01662 0.97115 -0.41956 -0.38734 74 4XX -0.08656 -0.02834 0.15634 0.12703 -0.08119 75 4YY -0.04348 -0.29166 0.17620 -0.41335 -0.03764 76 4ZZ 0.13823 0.42642 -0.27408 0.16973 0.06144 77 4XY 0.00927 -0.05223 -0.24275 0.13321 -0.04031 78 4XZ -0.12833 0.00918 0.40127 -0.11751 0.38830 79 4YZ -0.09269 0.17657 0.12220 0.28925 0.02074 80 8 H 1S -0.13062 -0.06934 0.13043 0.21204 -0.09691 81 2S -0.03019 -0.00420 0.07924 -0.08444 -0.08706 82 9 C 1S 0.00664 -0.04664 0.04924 -0.07490 -0.00440 83 2S 0.11522 0.03355 0.56413 -0.80639 0.19432 84 2PX -0.12822 -0.05862 -0.25398 0.01813 0.12136 85 2PY 0.06729 0.09608 -0.04493 0.14484 0.07479 86 2PZ 0.01216 0.04864 0.05098 -0.05652 0.03510 87 3S -0.27281 1.28244 -2.75636 3.47828 -0.30400 88 3PX -0.03622 -0.55676 -0.72121 0.51570 0.44613 89 3PY -0.16479 1.07873 -0.54356 1.34765 -0.29618 90 3PZ -0.24558 0.01661 -0.97115 0.41955 -0.38734 91 4XX -0.08656 0.02834 -0.15633 -0.12703 -0.08120 92 4YY -0.04347 0.29167 -0.17619 0.41335 -0.03763 93 4ZZ 0.13823 -0.42642 0.27407 -0.16973 0.06145 94 4XY -0.00927 -0.05224 -0.24275 0.13321 0.04031 95 4XZ -0.12833 -0.00917 -0.40127 0.11750 0.38830 96 4YZ 0.09270 0.17656 0.12221 0.28924 -0.02073 97 10 H 1S -0.13063 0.06934 -0.13043 -0.21204 -0.09691 98 2S -0.03018 0.00420 -0.07925 0.08444 -0.08707 99 11 H 1S 0.36914 0.01533 0.06894 0.06024 0.05948 100 2S 0.16371 -0.07626 0.27229 -0.07312 0.11082 101 12 H 1S 0.36914 -0.01533 -0.06894 -0.06025 0.05948 102 2S 0.16371 0.07625 -0.27229 0.07312 0.11082 103 13 C 1S 0.02466 -0.00745 -0.01564 -0.03195 0.00738 104 2S -0.06243 -0.19444 -0.28105 -0.06149 -0.18612 105 2PX -0.01180 -0.02818 0.01510 -0.03243 0.02470 106 2PY 0.04456 -0.01467 0.06258 0.08774 -0.02051 107 2PZ 0.13377 -0.00967 0.16720 -0.02200 0.10846 108 3S -0.50974 0.86256 -0.11445 1.04764 -0.15759 109 3PX 0.01621 0.97774 -0.16062 0.22445 -0.16685 110 3PY -0.02446 0.13886 0.41781 0.55393 0.10150 111 3PZ 0.28028 -0.14545 0.02348 -0.24260 -0.00137 112 4XX 0.17597 0.04739 -0.03430 -0.14622 0.10127 113 4YY 0.06718 -0.04047 0.16228 0.25715 0.03636 114 4ZZ -0.15476 0.05361 -0.08469 -0.16222 -0.06016 115 4XY -0.01197 -0.38271 0.04052 0.18747 0.00107 116 4XZ 0.03296 0.39848 -0.08593 -0.18502 0.08340 117 4YZ -0.09606 -0.18528 -0.30488 -0.17043 -0.06266 118 14 H 1S -0.01950 0.35218 -0.08944 -0.13752 -0.02735 119 2S 0.04334 0.08401 0.07917 0.24100 0.01581 120 15 H 1S -0.05169 -0.52746 0.03153 0.07557 -0.03541 121 2S 0.00453 -0.12751 0.18894 -0.09585 0.10678 122 16 C 1S 0.02466 0.00745 0.01564 0.03195 0.00738 123 2S -0.06246 0.19444 0.28106 0.06149 -0.18611 124 2PX -0.01180 0.02818 -0.01510 0.03243 0.02470 125 2PY -0.04456 -0.01467 0.06258 0.08774 0.02051 126 2PZ 0.13377 0.00967 -0.16720 0.02199 0.10846 127 3S -0.50966 -0.86255 0.11444 -1.04764 -0.15766 128 3PX 0.01618 -0.97774 0.16063 -0.22445 -0.16684 129 3PY 0.02443 0.13887 0.41780 0.55394 -0.10147 130 3PZ 0.28025 0.14544 -0.02348 0.24259 -0.00135 131 4XX 0.17597 -0.04739 0.03430 0.14622 0.10127 132 4YY 0.06719 0.04047 -0.16229 -0.25716 0.03636 133 4ZZ -0.15476 -0.05360 0.08470 0.16223 -0.06016 134 4XY 0.01197 -0.38272 0.04052 0.18747 -0.00107 135 4XZ 0.03296 -0.39847 0.08593 0.18502 0.08340 136 4YZ 0.09606 -0.18528 -0.30488 -0.17042 0.06266 137 17 H 1S -0.01951 -0.35218 0.08945 0.13752 -0.02734 138 2S 0.04333 -0.08401 -0.07916 -0.24100 0.01581 139 18 H 1S -0.05169 0.52746 -0.03153 -0.07557 -0.03541 140 2S 0.00454 0.12751 -0.18894 0.09585 0.10677 141 19 O 1S 0.00424 0.00812 -0.00144 -0.01999 -0.03883 142 2S 0.13435 0.16866 0.26870 -0.04612 -0.69559 143 2PX 0.02244 -0.00449 0.07590 0.01551 0.02737 144 2PY 0.01836 0.05620 0.05693 0.05206 -0.08655 145 2PZ 0.01412 -0.04618 -0.01580 0.02961 -0.04794 146 3S -0.36326 -0.56987 -0.27965 0.18178 2.21493 147 3PX -0.04688 -0.10928 -0.04100 -0.21237 0.15956 148 3PY -0.17054 -0.26927 -0.29155 0.02490 0.99494 149 3PZ -0.13250 0.20689 -0.00173 0.00835 0.17167 150 4XX 0.03151 0.12992 -0.06793 0.10694 -0.15117 151 4YY -0.02048 -0.05083 -0.19739 0.11892 0.45066 152 4ZZ 0.00446 -0.01027 0.21839 -0.28748 -0.45752 153 4XY -0.22270 -0.09968 -0.27933 -0.13021 0.02748 154 4XZ 0.02467 0.22209 -0.01159 -0.08727 0.00248 155 4YZ -0.30547 0.10949 -0.05126 -0.01990 0.18658 156 20 O 1S 0.00424 -0.00812 0.00144 0.01999 -0.03883 157 2S 0.13434 -0.16866 -0.26870 0.04613 -0.69559 158 2PX 0.02244 0.00449 -0.07590 -0.01551 0.02737 159 2PY -0.01836 0.05620 0.05693 0.05206 0.08655 160 2PZ 0.01412 0.04618 0.01580 -0.02961 -0.04794 161 3S -0.36323 0.56985 0.27964 -0.18180 2.21490 162 3PX -0.04687 0.10928 0.04100 0.21237 0.15956 163 3PY 0.17054 -0.26927 -0.29155 0.02491 -0.99494 164 3PZ -0.13250 -0.20689 0.00173 -0.00834 0.17167 165 4XX 0.03151 -0.12992 0.06793 -0.10694 -0.15118 166 4YY -0.02049 0.05083 0.19739 -0.11893 0.45066 167 4ZZ 0.00446 0.01027 -0.21839 0.28749 -0.45751 168 4XY 0.22270 -0.09968 -0.27932 -0.13020 -0.02748 169 4XZ 0.02468 -0.22209 0.01160 0.08727 0.00248 170 4YZ 0.30546 0.10949 -0.05125 -0.01990 -0.18658 171 21 C 1S -0.02154 0.00000 0.00000 0.00000 0.05592 172 2S -0.03997 0.00000 0.00000 0.00001 -0.48822 173 2PX 0.05220 0.00000 0.00000 0.00000 -0.36467 174 2PY 0.00000 -0.04613 -0.08044 0.13289 0.00001 175 2PZ -0.08179 0.00000 0.00000 0.00000 0.34382 176 3S 0.66164 0.00000 0.00001 -0.00001 -1.59745 177 3PX 0.34955 0.00000 0.00000 0.00000 -0.61563 178 3PY 0.00000 0.00924 -0.12145 0.30591 0.00001 179 3PZ 0.02489 0.00000 0.00000 -0.00001 0.44000 180 4XX 0.56434 0.00000 0.00000 0.00000 -0.07756 181 4YY 0.00254 0.00000 0.00000 -0.00001 0.19209 182 4ZZ -0.57975 0.00000 -0.00001 0.00001 0.01723 183 4XY 0.00000 0.00728 -0.22780 0.08687 0.00000 184 4XZ -0.04019 0.00000 0.00000 -0.00001 0.48267 185 4YZ 0.00000 -0.02647 0.06451 -0.39550 -0.00001 186 22 H 1S 0.23105 0.00000 0.00000 0.00000 0.09716 187 2S -0.25909 0.00000 0.00000 0.00000 -0.00887 188 23 H 1S -0.27375 0.00000 0.00000 0.00000 0.03663 189 2S 0.17968 0.00000 0.00000 0.00000 0.01206 166 167 168 169 170 V V V V V Eigenvalues -- 2.66999 2.67646 2.69547 2.70666 2.72697 1 1 C 1S 0.06728 0.02066 -0.03303 -0.03447 0.02413 2 2S 0.28575 0.08021 -0.43872 -0.14439 0.15296 3 2PX 0.04371 0.05898 0.07001 -0.12272 0.05355 4 2PY 0.10903 -0.03707 -0.11795 0.10605 -0.07863 5 2PZ -0.02168 -0.03193 -0.02374 0.07017 -0.03735 6 3S -3.64476 -0.53223 2.25548 0.77232 -2.23817 7 3PX 1.51569 0.31174 -0.78356 -0.39754 1.05410 8 3PY 1.18393 -0.06705 -1.12636 0.15436 0.76099 9 3PZ -0.79881 -0.10913 0.43825 0.25305 -0.62672 10 4XX -0.19279 -0.07600 -0.00131 0.15061 0.03603 11 4YY -0.18339 0.05541 0.23758 -0.02509 0.12026 12 4ZZ 0.39273 0.00742 -0.08104 -0.07551 -0.11905 13 4XY -0.00284 0.06428 0.21730 -0.20998 -0.15271 14 4XZ 0.23701 0.16531 -0.18889 -0.26652 0.22603 15 4YZ 0.19747 -0.04143 -0.07595 0.13172 -0.11100 16 2 C 1S -0.03683 -0.00812 0.00354 -0.00267 -0.06071 17 2S -0.63192 -0.06668 -0.26778 -0.07276 -0.88322 18 2PX 0.18140 -0.04736 -0.01984 -0.17764 0.01725 19 2PY 0.06939 0.00974 0.08860 0.02257 0.12393 20 2PZ -0.05435 -0.23736 0.07736 0.04777 -0.09102 21 3S 2.33845 0.39093 -0.24085 0.07434 3.15990 22 3PX 0.37850 -0.06410 -0.13613 -0.72609 -0.04637 23 3PY -1.37281 -0.24146 -0.03193 -0.02004 -1.78371 24 3PZ -0.30251 -0.88194 -0.14553 0.23362 0.24372 25 4XX -0.04503 0.47134 0.01050 -0.23939 0.28813 26 4YY 0.12174 -0.02013 0.16451 -0.04615 0.04577 27 4ZZ 0.08672 -0.43619 -0.04036 0.30546 -0.12716 28 4XY -0.09533 -0.00869 0.22378 0.38594 -0.08094 29 4XZ -0.31277 0.22056 -0.11416 0.46594 0.12531 30 4YZ 0.15983 0.45770 -0.01481 -0.05801 -0.16080 31 3 C 1S 0.03683 -0.00811 -0.00354 -0.00267 0.06071 32 2S 0.63193 -0.06661 0.26778 -0.07278 0.88322 33 2PX -0.18140 -0.04738 0.01984 -0.17764 -0.01725 34 2PY 0.06940 -0.00974 0.08860 -0.02257 0.12393 35 2PZ 0.05438 -0.23737 -0.07734 0.04777 0.09102 36 3S -2.33849 0.39075 0.24083 0.07436 -3.15990 37 3PX -0.37850 -0.06413 0.13610 -0.72610 0.04635 38 3PY -1.37283 0.24132 -0.03194 0.02007 -1.78371 39 3PZ 0.30262 -0.88191 0.14560 0.23362 -0.24370 40 4XX 0.04498 0.47135 -0.01053 -0.23940 -0.28814 41 4YY -0.12173 -0.02017 -0.16452 -0.04614 -0.04577 42 4ZZ -0.08669 -0.43618 0.04039 0.30545 0.12716 43 4XY -0.09533 0.00869 0.22376 -0.38594 -0.08095 44 4XZ 0.31275 0.22060 0.11417 0.46594 -0.12530 45 4YZ 0.15988 -0.45769 -0.01478 0.05802 -0.16080 46 4 C 1S -0.06729 0.02066 0.03303 -0.03447 -0.02413 47 2S -0.28576 0.08021 0.43871 -0.14441 -0.15297 48 2PX -0.04371 0.05897 -0.07002 -0.12272 -0.05355 49 2PY 0.10903 0.03707 -0.11795 -0.10604 -0.07863 50 2PZ 0.02168 -0.03193 0.02374 0.07017 0.03736 51 3S 3.64481 -0.53201 -2.25542 0.77241 2.23818 52 3PX -1.51571 0.31164 0.78352 -0.39757 -1.05410 53 3PY 1.18394 0.06710 -1.12638 -0.15430 0.76100 54 3PZ 0.79880 -0.10908 -0.43821 0.25306 0.62671 55 4XX 0.19280 -0.07598 0.00133 0.15062 -0.03603 56 4YY 0.18339 0.05542 -0.23759 -0.02508 -0.12026 57 4ZZ -0.39274 0.00738 0.08104 -0.07551 0.11906 58 4XY -0.00284 -0.06426 0.21731 0.20996 -0.15272 59 4XZ -0.23702 0.16530 0.18887 -0.26653 -0.22603 60 4YZ 0.19746 0.04144 -0.07595 -0.13172 -0.11100 61 5 H 1S 0.10612 0.02620 -0.10710 -0.00125 0.01049 62 2S -0.53062 -0.07358 0.40451 0.09117 -0.36708 63 6 H 1S -0.10612 0.02619 0.10710 -0.00125 -0.01049 64 2S 0.53063 -0.07355 -0.40450 0.09119 0.36708 65 7 C 1S -0.03002 0.04441 -0.03661 0.04852 0.01588 66 2S 0.06278 0.16538 -0.23080 0.09087 0.15968 67 2PX -0.15617 -0.01135 -0.02714 0.04981 -0.21522 68 2PY -0.02024 -0.10879 -0.14669 -0.11546 0.00749 69 2PZ 0.05203 -0.04764 -0.08633 -0.09522 0.00759 70 3S -0.10179 -1.11811 1.30838 -0.99488 -1.29178 71 3PX -0.20488 -0.14751 -0.55101 -0.01995 -0.34879 72 3PY 0.16728 -0.08473 -0.87171 -0.01425 0.33034 73 3PZ -0.05879 -0.57261 0.82644 -0.28987 -0.72344 74 4XX 0.06230 -0.24778 -0.15345 -0.42285 0.17331 75 4YY 0.19378 0.12570 0.52151 0.15771 -0.03054 76 4ZZ -0.31836 0.12878 -0.32646 0.31092 -0.15835 77 4XY -0.08977 -0.13386 0.35745 -0.10056 -0.19096 78 4XZ -0.00587 -0.16421 -0.10985 -0.09336 -0.18268 79 4YZ 0.41442 -0.17558 0.06242 -0.04564 -0.03881 80 8 H 1S 0.22068 -0.11372 0.21310 -0.08685 0.01138 81 2S -0.15753 -0.11470 0.25514 0.06386 -0.18629 82 9 C 1S 0.03001 0.04441 0.03661 0.04852 -0.01588 83 2S -0.06279 0.16540 0.23080 0.09087 -0.15967 84 2PX 0.15617 -0.01133 0.02714 0.04981 0.21522 85 2PY -0.02026 0.10878 -0.14668 0.11546 0.00749 86 2PZ -0.05202 -0.04764 0.08633 -0.09523 -0.00759 87 3S 0.10190 -1.11823 -1.30837 -0.99486 1.29177 88 3PX 0.20489 -0.14745 0.55103 -0.01998 0.34878 89 3PY 0.16727 0.08468 -0.87173 0.01427 0.33035 90 3PZ 0.05886 -0.57269 -0.82642 -0.28984 0.72344 91 4XX -0.06228 -0.24777 0.15344 -0.42285 -0.17332 92 4YY -0.19379 0.12566 -0.52151 0.15772 0.03054 93 4ZZ 0.31834 0.12882 0.32647 0.31091 0.15835 94 4XY -0.08979 0.13386 0.35744 0.10054 -0.19096 95 4XZ 0.00589 -0.16421 0.10985 -0.09338 0.18268 96 4YZ 0.41441 0.17563 0.06243 0.04564 -0.03881 97 10 H 1S -0.22067 -0.11375 -0.21310 -0.08684 -0.01138 98 2S 0.15755 -0.11471 -0.25513 0.06387 0.18629 99 11 H 1S 0.00562 0.02221 0.05824 0.01594 -0.03623 100 2S -0.29107 0.07468 -0.19443 0.00499 -0.45461 101 12 H 1S -0.00562 0.02221 -0.05824 0.01594 0.03623 102 2S 0.29106 0.07472 0.19443 0.00498 0.45461 103 13 C 1S -0.01204 -0.04880 -0.00203 0.01512 0.02354 104 2S 0.16609 -0.20567 -0.29075 0.00718 0.03357 105 2PX 0.01581 0.04139 -0.00364 0.03821 0.00563 106 2PY 0.02064 -0.09685 -0.07571 0.02332 -0.17186 107 2PZ -0.10851 -0.11121 0.02898 0.07913 -0.11982 108 3S 0.57931 0.87362 0.47679 -0.33670 0.53625 109 3PX -0.13993 -0.12845 -0.01666 -0.17267 0.00800 110 3PY 0.22794 -0.10050 0.10622 0.08268 -0.35193 111 3PZ -0.03220 -0.61011 -0.21799 0.13237 -0.46635 112 4XX -0.10807 -0.29471 0.20113 0.11713 0.32088 113 4YY 0.07767 -0.13165 -0.29135 0.02605 -0.55313 114 4ZZ -0.06406 0.40447 0.17649 -0.12044 0.28033 115 4XY -0.02547 0.01138 0.00465 0.04788 0.02529 116 4XZ 0.18795 0.01341 0.17896 0.07287 -0.07671 117 4YZ 0.04408 0.24996 -0.22799 -0.09628 -0.22518 118 14 H 1S 0.06040 0.01841 -0.05548 -0.06114 -0.19254 119 2S -0.13378 0.01013 0.00553 -0.05116 0.06499 120 15 H 1S -0.03427 0.05075 -0.19328 0.01045 -0.10031 121 2S 0.03559 0.13639 0.08450 0.12449 -0.00059 122 16 C 1S 0.01204 -0.04880 0.00204 0.01512 -0.02354 123 2S -0.16607 -0.20566 0.29077 0.00717 -0.03358 124 2PX -0.01582 0.04139 0.00364 0.03821 -0.00563 125 2PY 0.02063 0.09685 -0.07572 -0.02331 -0.17185 126 2PZ 0.10852 -0.11120 -0.02897 0.07913 0.11982 127 3S -0.57939 0.87351 -0.47685 -0.33670 -0.53624 128 3PX 0.13995 -0.12842 0.01666 -0.17267 -0.00800 129 3PY 0.22793 0.10054 0.10622 -0.08266 -0.35192 130 3PZ 0.03225 -0.61009 0.21803 0.13236 0.46635 131 4XX 0.10810 -0.29471 -0.20111 0.11715 -0.32088 132 4YY -0.07765 -0.13165 0.29135 0.02603 0.55313 133 4ZZ 0.06402 0.40447 -0.17651 -0.12043 -0.28032 134 4XY -0.02548 -0.01139 0.00465 -0.04788 0.02530 135 4XZ -0.18796 0.01338 -0.17896 0.07287 0.07671 136 4YZ 0.04410 -0.24995 -0.22798 0.09629 -0.22520 137 17 H 1S -0.06041 0.01841 0.05548 -0.06115 0.19254 138 2S 0.13378 0.01015 -0.00553 -0.05116 -0.06499 139 18 H 1S 0.03427 0.05076 0.19328 0.01044 0.10031 140 2S -0.03560 0.13637 -0.08450 0.12449 0.00059 141 19 O 1S -0.02057 -0.02200 0.01340 -0.02899 -0.03000 142 2S -0.20504 -0.35761 -0.04554 -0.35486 -0.26907 143 2PX -0.01414 -0.03414 -0.03795 0.01182 0.01572 144 2PY -0.00158 -0.01702 -0.02571 -0.02911 -0.00305 145 2PZ 0.01217 0.00149 0.00114 0.01683 0.01427 146 3S 0.62618 1.22232 0.22627 1.29523 0.74983 147 3PX 0.14112 0.28585 0.31904 0.10524 -0.12017 148 3PY 0.12865 0.36497 -0.01230 0.53475 0.36867 149 3PZ -0.09174 0.01657 -0.07786 -0.07977 -0.00936 150 4XX 0.20155 -0.02708 0.06598 -0.10440 -0.03365 151 4YY -0.09444 0.08168 -0.01463 0.09111 0.10448 152 4ZZ -0.21420 -0.17134 -0.01553 -0.09890 -0.16282 153 4XY -0.19474 0.02418 0.16766 0.05343 -0.12668 154 4XZ -0.20088 -0.04582 0.17673 -0.28357 -0.29555 155 4YZ -0.01544 -0.02885 -0.16328 -0.01990 0.14153 156 20 O 1S 0.02057 -0.02200 -0.01340 -0.02899 0.03000 157 2S 0.20508 -0.35758 0.04554 -0.35487 0.26907 158 2PX 0.01414 -0.03413 0.03796 0.01182 -0.01572 159 2PY -0.00158 0.01702 -0.02571 0.02911 -0.00305 160 2PZ -0.01217 0.00148 -0.00114 0.01683 -0.01427 161 3S -0.62631 1.22221 -0.22624 1.29524 -0.74984 162 3PX -0.14115 0.28581 -0.31905 0.10525 0.12018 163 3PY 0.12869 -0.36495 -0.01232 -0.53476 0.36867 164 3PZ 0.09175 0.01658 0.07786 -0.07977 0.00935 165 4XX -0.20154 -0.02711 -0.06598 -0.10441 0.03365 166 4YY 0.09443 0.08169 0.01463 0.09111 -0.10447 167 4ZZ 0.21422 -0.17132 0.01553 -0.09890 0.16281 168 4XY -0.19473 -0.02419 0.16766 -0.05345 -0.12668 169 4XZ 0.20088 -0.04581 -0.17674 -0.28356 0.29555 170 4YZ -0.01545 0.02884 -0.16328 0.01990 0.14154 171 21 C 1S 0.00000 0.01399 0.00000 0.02821 0.00000 172 2S 0.00000 0.01854 0.00000 -0.11867 0.00000 173 2PX 0.00001 -0.07544 0.00000 -0.15538 0.00000 174 2PY 0.17331 0.00001 -0.20989 0.00000 0.37552 175 2PZ 0.00000 0.08511 0.00000 0.13399 0.00000 176 3S 0.00003 -0.68771 -0.00002 -0.98055 0.00001 177 3PX 0.00002 -0.37113 0.00000 -0.28104 0.00000 178 3PY 0.08997 0.00000 -0.26099 0.00001 0.38079 179 3PZ -0.00001 0.21001 0.00001 0.32727 0.00000 180 4XX 0.00000 0.08984 0.00000 0.13789 0.00000 181 4YY -0.00001 0.03216 -0.00001 -0.09845 0.00000 182 4ZZ 0.00001 -0.15087 0.00000 0.02072 0.00000 183 4XY -0.06767 0.00000 -0.19609 0.00000 0.28651 184 4XZ -0.00001 0.20949 0.00000 0.24372 0.00000 185 4YZ -0.25000 -0.00001 0.14791 0.00000 -0.29956 186 22 H 1S -0.00001 0.12824 0.00000 0.03529 0.00000 187 2S 0.00001 -0.06810 0.00000 -0.00394 0.00000 188 23 H 1S 0.00000 -0.06978 0.00000 -0.05084 0.00000 189 2S 0.00000 0.00972 0.00000 0.10193 0.00000 171 172 173 174 175 V V V V V Eigenvalues -- 2.77713 2.82174 2.82568 2.86896 2.89868 1 1 C 1S 0.04942 0.01387 0.00198 -0.02403 -0.00141 2 2S -0.07118 0.03622 0.08367 -0.15058 0.15467 3 2PX -0.01682 0.03665 0.01756 -0.09152 0.07617 4 2PY 0.48086 -0.01558 -0.08938 0.09611 -0.47335 5 2PZ 0.00731 -0.02680 0.00433 0.07152 -0.03188 6 3S -1.79755 -0.30609 -0.34584 2.65436 1.31858 7 3PX 0.13290 0.16574 0.40796 -1.09475 0.12835 8 3PY 1.13514 -0.04329 -0.02581 -1.06144 -1.48252 9 3PZ -0.00282 -0.05052 -0.00264 0.59442 -0.07442 10 4XX 0.35299 -0.07317 -0.08785 0.08522 -0.47663 11 4YY -0.75068 0.03837 0.13419 -0.15112 0.76659 12 4ZZ 0.35593 0.04106 -0.04298 0.02629 -0.15275 13 4XY -0.21205 0.02839 -0.03208 0.40640 0.03853 14 4XZ 0.08601 0.06925 0.06198 -0.16956 0.25245 15 4YZ 0.03207 -0.01062 -0.10079 -0.22003 -0.03564 16 2 C 1S 0.03080 -0.00167 -0.01378 0.06440 0.04120 17 2S -0.02649 -0.13085 -0.12771 1.31165 0.47793 18 2PX 0.00385 0.05399 -0.07449 0.06163 0.17220 19 2PY 0.04035 0.02370 -0.00468 -0.15592 -0.05517 20 2PZ -0.04789 0.00152 -0.20776 0.06678 -0.00117 21 3S -0.19961 0.36002 0.68225 -4.58697 -1.96474 22 3PX -0.22086 0.07815 -0.38378 0.52789 1.14274 23 3PY 0.05280 -0.15040 -0.27116 2.35239 0.95550 24 3PZ -0.20169 -0.08261 -0.99129 -0.32180 -0.58642 25 4XX 0.14100 0.04438 0.38572 -0.03759 0.00030 26 4YY 0.23776 0.05156 -0.01536 -0.28498 0.19092 27 4ZZ -0.33127 -0.03683 -0.33942 -0.07010 -0.27032 28 4XY 0.06483 -0.11343 0.10733 0.05848 -0.39136 29 4XZ -0.05463 -0.09925 0.30447 -0.08706 -0.25968 30 4YZ 0.00900 0.02818 0.36176 0.01939 0.15837 31 3 C 1S -0.03080 -0.00166 0.01378 -0.06440 -0.04120 32 2S 0.02649 -0.13080 0.12773 -1.31165 -0.47792 33 2PX -0.00386 0.05401 0.07448 -0.06163 -0.17220 34 2PY 0.04035 -0.02369 -0.00467 -0.15592 -0.05517 35 2PZ 0.04789 0.00156 0.20776 -0.06678 0.00117 36 3S 0.19960 0.35981 -0.68229 4.58696 1.96471 37 3PX 0.22086 0.07826 0.38376 -0.52788 -1.14274 38 3PY 0.05280 0.15031 -0.27116 2.35238 0.95550 39 3PZ 0.20169 -0.08244 0.99131 0.32176 0.58642 40 4XX -0.14100 0.04430 -0.38572 0.03759 -0.00031 41 4YY -0.23776 0.05156 0.01536 0.28498 -0.19091 42 4ZZ 0.33127 -0.03676 0.33941 0.07010 0.27032 43 4XY 0.06482 0.11345 0.10731 0.05849 -0.39136 44 4XZ 0.05464 -0.09932 -0.30446 0.08706 0.25969 45 4YZ 0.00902 -0.02812 0.36177 0.01938 0.15838 46 4 C 1S -0.04942 0.01387 -0.00198 0.02403 0.00141 47 2S 0.07117 0.03621 -0.08367 0.15058 -0.15468 48 2PX 0.01682 0.03665 -0.01756 0.09152 -0.07617 49 2PY 0.48086 0.01558 -0.08939 0.09611 -0.47335 50 2PZ -0.00731 -0.02680 -0.00432 -0.07152 0.03189 51 3S 1.79756 -0.30595 0.34588 -2.65435 -1.31856 52 3PX -0.13289 0.16566 -0.40798 1.09474 -0.12837 53 3PY 1.13514 0.04334 -0.02582 -1.06146 -1.48252 54 3PZ 0.00280 -0.05053 0.00265 -0.59440 0.07445 55 4XX -0.35299 -0.07316 0.08786 -0.08521 0.47664 56 4YY 0.75069 0.03837 -0.13420 0.15111 -0.76660 57 4ZZ -0.35593 0.04106 0.04298 -0.02628 0.15275 58 4XY -0.21205 -0.02841 -0.03208 0.40641 0.03852 59 4XZ -0.08600 0.06924 -0.06199 0.16955 -0.25245 60 4YZ 0.03205 0.01061 -0.10079 -0.22003 -0.03563 61 5 H 1S 0.11162 0.02313 -0.00318 -0.17071 0.11841 62 2S -0.18228 -0.02916 -0.08056 0.46250 0.13662 63 6 H 1S -0.11162 0.02313 0.00317 0.17071 -0.11841 64 2S 0.18228 -0.02914 0.08056 -0.46249 -0.13662 65 7 C 1S 0.00098 0.01431 0.01700 -0.09339 -0.05316 66 2S 0.00662 0.01117 0.08961 -0.81018 -0.53147 67 2PX 0.05084 0.16143 -0.17841 0.02526 0.05879 68 2PY 0.00705 -0.10208 -0.07430 -0.09570 0.04239 69 2PZ 0.00732 -0.02294 -0.02265 -0.01180 0.02205 70 3S -0.05368 -0.41867 -0.63788 5.27084 2.99921 71 3PX -0.03043 0.18569 -0.68699 0.07648 0.17252 72 3PY -0.22040 -0.05614 -0.41446 -1.40398 -0.61646 73 3PZ -0.35415 -0.18522 -0.43397 1.88385 1.25931 74 4XX 0.15083 -0.06873 -0.24365 0.04504 0.23018 75 4YY -0.13221 -0.04937 0.32126 0.19218 -0.15848 76 4ZZ -0.07492 0.11851 -0.02972 -0.12187 0.03378 77 4XY 0.33075 0.24832 -0.28904 -0.05685 0.27289 78 4XZ -0.00146 0.12267 -0.36541 -0.04303 0.16075 79 4YZ -0.14476 -0.08317 -0.07604 -0.12262 -0.05875 80 8 H 1S -0.04705 -0.04067 -0.02981 -0.04713 -0.03363 81 2S -0.09841 0.00538 -0.04905 0.31589 0.21993 82 9 C 1S -0.00098 0.01430 -0.01701 0.09339 0.05315 83 2S -0.00662 0.01114 -0.08961 0.81017 0.53148 84 2PX -0.05084 0.16146 0.17839 -0.02526 -0.05881 85 2PY 0.00705 0.10206 -0.07432 -0.09570 0.04238 86 2PZ -0.00733 -0.02294 0.02265 0.01180 -0.02205 87 3S 0.05369 -0.41844 0.63793 -5.27083 -2.99916 88 3PX 0.03042 0.18582 0.68696 -0.07647 -0.17253 89 3PY -0.22039 0.05607 -0.41446 -1.40400 -0.61649 90 3PZ 0.35415 -0.18508 0.43400 -1.88382 -1.25928 91 4XX -0.15083 -0.06869 0.24365 -0.04504 -0.23016 92 4YY 0.13220 -0.04943 -0.32125 -0.19218 0.15847 93 4ZZ 0.07492 0.11851 0.02970 0.12187 -0.03379 94 4XY 0.33076 -0.24837 -0.28899 -0.05685 0.27289 95 4XZ 0.00145 0.12274 0.36540 0.04303 -0.16077 96 4YZ -0.14476 0.08314 -0.07605 -0.12262 -0.05875 97 10 H 1S 0.04706 -0.04066 0.02981 0.04713 0.03363 98 2S 0.09841 0.00540 0.04905 -0.31588 -0.21993 99 11 H 1S 0.10321 -0.03328 -0.00202 -0.09089 0.08775 100 2S 0.02424 0.06626 -0.03362 0.52772 0.10169 101 12 H 1S -0.10321 -0.03328 0.00203 0.09089 -0.08775 102 2S -0.02424 0.06627 0.03361 -0.52773 -0.10169 103 13 C 1S 0.01293 -0.00543 0.00856 0.01137 0.01361 104 2S 0.03614 -0.02937 0.03354 -0.05834 0.00503 105 2PX -0.00395 0.00827 -0.00827 -0.01352 0.00940 106 2PY 0.07374 -0.00982 0.13882 0.03058 0.07314 107 2PZ 0.07911 0.00219 0.10449 0.19060 0.14086 108 3S -0.30849 0.04360 -0.14194 -1.58904 -0.98746 109 3PX -0.13059 -0.04541 -0.10323 -0.04842 0.00831 110 3PY 0.22492 -0.00289 0.61912 0.07835 0.25233 111 3PZ 0.20579 -0.00928 0.58552 0.56462 0.51264 112 4XX 0.04220 0.00225 0.07720 0.01204 0.06886 113 4YY 0.19977 -0.01410 0.42809 0.12911 0.17697 114 4ZZ -0.20618 0.00302 -0.49023 -0.10372 -0.22452 115 4XY 0.03153 -0.01530 0.00320 -0.06491 -0.01377 116 4XZ 0.09244 0.01848 0.00525 0.14047 0.00635 117 4YZ -0.24628 0.01875 -0.20346 0.04979 -0.15681 118 14 H 1S -0.02288 0.01563 -0.03874 0.13709 0.02030 119 2S 0.03317 -0.04649 -0.01075 0.03985 0.01813 120 15 H 1S -0.01837 -0.01384 -0.00407 0.00698 0.01276 121 2S 0.08634 0.02576 -0.02433 0.13714 0.09290 122 16 C 1S -0.01293 -0.00543 -0.00856 -0.01137 -0.01361 123 2S -0.03614 -0.02937 -0.03354 0.05835 -0.00503 124 2PX 0.00395 0.00827 0.00827 0.01352 -0.00940 125 2PY 0.07374 0.00984 0.13882 0.03057 0.07314 126 2PZ -0.07912 0.00217 -0.10450 -0.19061 -0.14087 127 3S 0.30849 0.04358 0.14194 1.58902 0.98745 128 3PX 0.13059 -0.04538 0.10325 0.04843 -0.00831 129 3PY 0.22492 0.00301 0.61911 0.07834 0.25232 130 3PZ -0.20579 -0.00937 -0.58553 -0.56462 -0.51264 131 4XX -0.04220 0.00223 -0.07720 -0.01204 -0.06886 132 4YY -0.19978 -0.01418 -0.42810 -0.12911 -0.17697 133 4ZZ 0.20619 0.00311 0.49024 0.10372 0.22452 134 4XY 0.03153 0.01530 0.00320 -0.06491 -0.01377 135 4XZ -0.09244 0.01848 -0.00525 -0.14047 -0.00635 136 4YZ -0.24627 -0.01879 -0.20344 0.04979 -0.15680 137 17 H 1S 0.02288 0.01564 0.03874 -0.13709 -0.02031 138 2S -0.03317 -0.04649 0.01076 -0.03986 -0.01813 139 18 H 1S 0.01837 -0.01384 0.00407 -0.00697 -0.01275 140 2S -0.08634 0.02577 0.02432 -0.13714 -0.09290 141 19 O 1S 0.00287 -0.05273 0.00061 -0.03025 -0.00068 142 2S -0.01396 -0.45134 0.03695 -0.67112 -0.23736 143 2PX 0.01609 0.01804 0.01340 -0.01251 -0.00084 144 2PY -0.02380 0.04850 0.00298 -0.00242 -0.03721 145 2PZ 0.00518 -0.00330 -0.00402 -0.01986 -0.00272 146 3S -0.02247 1.71804 -0.09835 2.37411 0.87169 147 3PX -0.22085 -0.05472 0.12789 0.32744 0.21148 148 3PY 0.20812 0.45943 -0.09191 0.80207 0.35603 149 3PZ 0.05199 0.19725 -0.15629 0.25914 0.05349 150 4XX -0.24380 0.18076 0.19418 -0.05727 -0.10514 151 4YY 0.21913 -0.29543 -0.15873 0.29275 0.16500 152 4ZZ 0.06597 -0.11001 -0.03433 -0.21728 0.00859 153 4XY 0.11244 -0.37091 0.05408 -0.22106 0.10450 154 4XZ 0.00280 -0.48177 -0.03328 -0.12320 0.00109 155 4YZ -0.02816 0.33732 -0.02002 0.31012 0.01796 156 20 O 1S -0.00287 -0.05273 -0.00060 0.03025 0.00068 157 2S 0.01397 -0.45136 -0.03687 0.67112 0.23737 158 2PX -0.01609 0.01804 -0.01340 0.01251 0.00084 159 2PY -0.02380 -0.04850 0.00299 -0.00242 -0.03721 160 2PZ -0.00518 -0.00330 0.00402 0.01986 0.00272 161 3S 0.02243 1.71811 0.09804 -2.37411 -0.87170 162 3PX 0.22086 -0.05473 -0.12785 -0.32745 -0.21152 163 3PY 0.20813 -0.45946 -0.09182 0.80207 0.35601 164 3PZ -0.05200 0.19728 0.15624 -0.25914 -0.05346 165 4XX 0.24379 0.18073 -0.19420 0.05727 0.10512 166 4YY -0.21913 -0.29541 0.15878 -0.29275 -0.16499 167 4ZZ -0.06596 -0.11001 0.03435 0.21728 -0.00859 168 4XY 0.11243 0.37091 0.05400 -0.22105 0.10452 169 4XZ -0.00280 -0.48177 0.03337 0.12320 -0.00109 170 4YZ -0.02816 -0.33732 -0.01996 0.31011 0.01794 171 21 C 1S 0.00000 0.06179 -0.00001 0.00000 0.00000 172 2S 0.00000 -0.24474 0.00002 0.00000 0.00000 173 2PX 0.00000 -0.23395 0.00002 0.00000 -0.00001 174 2PY 0.06243 -0.00001 -0.10835 0.68996 0.14392 175 2PZ 0.00000 0.23891 -0.00002 0.00000 0.00001 176 3S 0.00002 -1.66313 0.00017 0.00000 -0.00004 177 3PX 0.00000 -0.16980 0.00002 0.00001 0.00000 178 3PY 0.15566 -0.00002 -0.17650 0.52272 0.07736 179 3PZ 0.00000 0.15849 -0.00001 0.00000 0.00001 180 4XX 0.00000 0.50402 -0.00005 0.00001 0.00001 181 4YY 0.00001 -0.86615 0.00009 -0.00001 -0.00001 182 4ZZ 0.00000 0.46334 -0.00004 0.00000 0.00000 183 4XY 0.17428 -0.00002 -0.16890 0.53539 0.16498 184 4XZ 0.00000 -0.02317 0.00000 0.00000 0.00000 185 4YZ -0.01799 0.00001 0.07929 -0.42249 -0.02912 186 22 H 1S 0.00000 -0.06155 0.00000 0.00000 0.00000 187 2S 0.00000 0.25222 -0.00003 0.00000 0.00000 188 23 H 1S 0.00000 -0.05291 0.00001 0.00000 0.00000 189 2S 0.00000 0.23507 -0.00002 0.00001 0.00000 176 177 178 179 180 V V V V V Eigenvalues -- 2.92677 2.99072 3.15595 4.01867 4.17456 1 1 C 1S 0.02254 0.04795 0.04928 -0.06974 -0.12030 2 2S 0.13750 0.14231 0.17210 0.63765 0.88517 3 2PX 0.03679 0.02495 0.09180 -0.00056 -0.00902 4 2PY -0.04175 0.04861 -0.06017 -0.04098 -0.04346 5 2PZ -0.02107 -0.02969 -0.07387 -0.01558 0.00876 6 3S -0.54025 -2.60682 -3.48757 -0.14267 0.08007 7 3PX 0.35184 1.34909 1.70541 0.22512 0.13342 8 3PY 0.02272 0.72124 1.14364 0.01969 0.06917 9 3PZ -0.08940 -0.73969 -0.69714 -0.04213 -0.07787 10 4XX -0.12091 0.04146 -0.09819 -0.36206 -0.46911 11 4YY 0.03118 -0.12451 0.10814 -0.29636 -0.46702 12 4ZZ 0.09009 0.10151 0.08921 -0.27351 -0.48642 13 4XY 0.03439 0.60656 0.16280 0.00015 -0.03893 14 4XZ 0.04815 0.18020 0.12795 0.01567 -0.00030 15 4YZ 0.00170 -0.33272 -0.06733 0.00063 0.02554 16 2 C 1S -0.00989 -0.06536 -0.08900 -0.02885 -0.16583 17 2S -0.14126 -0.51830 -1.30357 0.07147 0.82762 18 2PX 0.03354 0.15179 -0.00412 -0.03043 0.00185 19 2PY 0.03356 0.00033 0.12463 0.01499 0.01345 20 2PZ 0.01333 -0.14665 -0.16688 -0.03288 0.01533 21 3S 0.68289 3.17092 5.40456 0.44804 0.66832 22 3PX 0.07909 0.04127 -0.62795 0.08038 0.00772 23 3PY -0.36329 -1.30033 -2.62028 -0.23367 -0.21235 24 3PZ -0.15639 0.02674 -0.04033 -0.07197 -0.05728 25 4XX -0.01620 0.41467 0.33373 -0.02614 -0.52175 26 4YY -0.01084 -0.28143 -0.00601 -0.08430 -0.68539 27 4ZZ 0.05579 -0.05822 0.08650 -0.08410 -0.46699 28 4XY -0.10914 -0.10368 -0.01126 -0.02381 0.00084 29 4XZ -0.11376 -0.28808 -0.06197 0.01467 0.00288 30 4YZ 0.05078 -0.01208 0.12218 0.03802 -0.01272 31 3 C 1S -0.00989 0.06536 0.08900 -0.02885 -0.16583 32 2S -0.14128 0.51830 1.30357 0.07146 0.82762 33 2PX 0.03353 -0.15179 0.00412 -0.03043 0.00185 34 2PY -0.03357 0.00034 0.12463 -0.01499 -0.01345 35 2PZ 0.01333 0.14665 0.16687 -0.03288 0.01534 36 3S 0.68295 -3.17092 -5.40457 0.44805 0.66832 37 3PX 0.07904 -0.04127 0.62795 0.08040 0.00772 38 3PY 0.36332 -1.30033 -2.62027 0.23368 0.21235 39 3PZ -0.15639 -0.02672 0.04037 -0.07198 -0.05729 40 4XX -0.01620 -0.41467 -0.33373 -0.02613 -0.52175 41 4YY -0.01085 0.28143 0.00601 -0.08430 -0.68539 42 4ZZ 0.05580 0.05821 -0.08650 -0.08410 -0.46699 43 4XY 0.10912 -0.10367 -0.01126 0.02381 -0.00084 44 4XZ -0.11374 0.28808 0.06197 0.01467 0.00288 45 4YZ -0.05078 -0.01209 0.12217 -0.03803 0.01273 46 4 C 1S 0.02254 -0.04795 -0.04928 -0.06974 -0.12030 47 2S 0.13749 -0.14231 -0.17210 0.63765 0.88516 48 2PX 0.03679 -0.02495 -0.09180 -0.00056 -0.00902 49 2PY 0.04174 0.04861 -0.06017 0.04098 0.04346 50 2PZ -0.02107 0.02969 0.07387 -0.01558 0.00876 51 3S -0.54029 2.60682 3.48757 -0.14272 0.08007 52 3PX 0.35184 -1.34909 -1.70541 0.22515 0.13342 53 3PY -0.02278 0.72126 1.14366 -0.01971 -0.06916 54 3PZ -0.08939 0.73967 0.69711 -0.04214 -0.07787 55 4XX -0.12089 -0.04145 0.09819 -0.36206 -0.46911 56 4YY 0.03116 0.12450 -0.10814 -0.29636 -0.46702 57 4ZZ 0.09009 -0.10150 -0.08921 -0.27351 -0.48642 58 4XY -0.03438 0.60656 0.16279 -0.00015 0.03893 59 4XZ 0.04814 -0.18022 -0.12796 0.01567 -0.00030 60 4YZ -0.00171 -0.33272 -0.06733 -0.00063 -0.02554 61 5 H 1S 0.01920 -0.29854 -0.10670 0.04881 0.05988 62 2S -0.08786 -0.28647 -0.46189 -0.12670 -0.15134 63 6 H 1S 0.01920 0.29854 0.10671 0.04881 0.05988 64 2S -0.08787 0.28646 0.46189 -0.12671 -0.15133 65 7 C 1S 0.05335 0.03385 0.12440 -0.04827 -0.13702 66 2S -0.12242 0.56719 0.80465 0.49269 0.87203 67 2PX 0.37113 -0.10129 0.30599 0.04887 0.03486 68 2PY -0.11667 0.10325 -0.15103 -0.06084 -0.02582 69 2PZ -0.13317 0.09881 -0.11389 -0.02682 -0.00570 70 3S -1.37216 -2.56842 -6.69692 -0.94489 0.26867 71 3PX 0.62709 -0.17296 0.60200 0.45191 -0.11572 72 3PY -0.22734 0.95387 0.90140 -0.07393 0.04416 73 3PZ -0.48667 -1.31492 -2.80856 -0.31003 -0.10463 74 4XX -0.35444 0.24076 -0.59557 -0.26492 -0.57414 75 4YY 0.23122 -0.34681 0.30777 -0.16584 -0.47187 76 4ZZ 0.18072 -0.07181 0.09786 -0.19600 -0.56669 77 4XY 0.23415 -0.06750 0.17381 -0.05605 0.05387 78 4XZ 0.42910 -0.01563 0.29566 0.04325 0.03359 79 4YZ -0.10323 -0.02360 -0.07559 0.01763 0.02001 80 8 H 1S -0.03911 -0.03322 -0.01868 0.06465 0.06635 81 2S -0.00065 -0.36783 -0.39869 -0.02000 -0.18639 82 9 C 1S 0.05335 -0.03385 -0.12440 -0.04827 -0.13702 83 2S -0.12241 -0.56718 -0.80465 0.49269 0.87203 84 2PX 0.37112 0.10129 -0.30600 0.04887 0.03486 85 2PY 0.11667 0.10325 -0.15102 0.06084 0.02582 86 2PZ -0.13317 -0.09881 0.11389 -0.02682 -0.00570 87 3S -1.37222 2.56842 6.69694 -0.94492 0.26867 88 3PX 0.62708 0.17295 -0.60203 0.45192 -0.11572 89 3PY 0.22733 0.95389 0.90143 0.07392 -0.04416 90 3PZ -0.48669 1.31491 2.80854 -0.31005 -0.10463 91 4XX -0.35446 -0.24076 0.59558 -0.26492 -0.57414 92 4YY 0.23123 0.34681 -0.30777 -0.16584 -0.47187 93 4ZZ 0.18072 0.07181 -0.09787 -0.19600 -0.56669 94 4XY -0.23413 -0.06749 0.17381 0.05605 -0.05387 95 4XZ 0.42908 0.01562 -0.29566 0.04325 0.03359 96 4YZ 0.10323 -0.02360 -0.07558 -0.01763 -0.02002 97 10 H 1S -0.03911 0.03322 0.01868 0.06465 0.06635 98 2S -0.00065 0.36783 0.39869 -0.02001 -0.18639 99 11 H 1S 0.02243 -0.09957 -0.03852 0.01394 0.11760 100 2S 0.11127 -0.10412 -0.53778 0.07957 -0.10091 101 12 H 1S 0.02243 0.09958 0.03852 0.01394 0.11760 102 2S 0.11127 0.10412 0.53778 0.07956 -0.10091 103 13 C 1S -0.00874 0.00069 -0.00941 0.04906 -0.23535 104 2S -0.00720 0.07630 0.21345 -0.36995 1.41109 105 2PX -0.02397 0.00821 -0.00514 0.01247 0.00310 106 2PY 0.01571 -0.02162 -0.01525 -0.03558 0.02735 107 2PZ 0.02315 -0.09428 -0.18698 0.00147 0.01445 108 3S 0.04037 0.71952 1.37029 -0.18401 0.71042 109 3PX 0.03657 -0.01622 0.19711 -0.11894 -0.01574 110 3PY -0.05253 -0.04464 0.04237 0.04956 -0.08878 111 3PZ 0.02793 -0.17337 -0.36243 -0.00096 0.09807 112 4XX 0.01563 -0.00124 -0.08351 0.21500 -0.94046 113 4YY -0.03961 -0.01126 -0.01508 0.18927 -0.80646 114 4ZZ -0.02760 -0.00295 -0.02495 0.20457 -0.90815 115 4XY -0.02505 0.05361 0.05791 -0.00051 0.00238 116 4XZ 0.05482 0.01912 -0.05540 0.03185 -0.00768 117 4YZ -0.00466 0.05737 0.04071 0.01200 0.04427 118 14 H 1S 0.02363 -0.04685 -0.06080 -0.00868 0.08954 119 2S -0.01458 -0.08631 0.01720 -0.00805 -0.25158 120 15 H 1S -0.04601 -0.00284 -0.01305 -0.01289 0.09790 121 2S -0.02336 -0.06420 -0.20443 0.10586 -0.24476 122 16 C 1S -0.00874 -0.00069 0.00941 0.04905 -0.23534 123 2S -0.00720 -0.07630 -0.21346 -0.36992 1.41108 124 2PX -0.02397 -0.00821 0.00514 0.01247 0.00310 125 2PY -0.01571 -0.02161 -0.01524 0.03558 -0.02735 126 2PZ 0.02315 0.09428 0.18698 0.00147 0.01446 127 3S 0.04040 -0.71951 -1.37028 -0.18403 0.71041 128 3PX 0.03657 0.01622 -0.19711 -0.11891 -0.01574 129 3PY 0.05253 -0.04464 0.04237 -0.04954 0.08878 130 3PZ 0.02792 0.17336 0.36242 -0.00094 0.09806 131 4XX 0.01563 0.00124 0.08351 0.21499 -0.94045 132 4YY -0.03961 0.01126 0.01508 0.18925 -0.80646 133 4ZZ -0.02760 0.00295 0.02495 0.20456 -0.90814 134 4XY 0.02505 0.05361 0.05791 0.00051 -0.00238 135 4XZ 0.05482 -0.01912 0.05540 0.03185 -0.00768 136 4YZ 0.00466 0.05737 0.04071 -0.01200 -0.04427 137 17 H 1S 0.02363 0.04685 0.06080 -0.00867 0.08954 138 2S -0.01458 0.08631 -0.01720 -0.00805 -0.25157 139 18 H 1S -0.04601 0.00284 0.01304 -0.01289 0.09790 140 2S -0.02336 0.06420 0.20443 0.10584 -0.24476 141 19 O 1S -0.00875 0.00746 -0.01624 -0.37500 0.03300 142 2S -0.16923 0.26079 0.68665 -0.40430 -0.00312 143 2PX -0.05997 0.01494 0.03319 -0.05878 0.03607 144 2PY 0.05104 -0.01029 -0.02186 -0.11624 0.02120 145 2PZ 0.02331 0.02660 0.00314 0.00152 -0.01507 146 3S 0.48733 -1.00482 -2.19684 4.64792 -0.30410 147 3PX 1.30755 0.01024 -1.80381 0.31504 0.02090 148 3PY -0.39605 -0.36925 -0.13274 0.90394 -0.00800 149 3PZ -0.66380 -0.36480 0.59097 0.02172 0.01894 150 4XX 0.55184 0.03926 -0.68890 -1.12297 0.17798 151 4YY -0.43359 -0.20862 0.21471 -1.14053 0.10779 152 4ZZ -0.08518 0.13506 0.02240 -1.28752 0.12177 153 4XY 0.56894 0.22499 -0.41326 -0.01915 0.04433 154 4XZ -0.23788 -0.13458 0.21631 -0.09205 -0.05391 155 4YZ -0.34208 -0.22929 0.22026 0.08789 -0.00399 156 20 O 1S -0.00875 -0.00746 0.01624 -0.37499 0.03300 157 2S -0.16923 -0.26079 -0.68665 -0.40429 -0.00311 158 2PX -0.05997 -0.01494 -0.03319 -0.05878 0.03607 159 2PY -0.05104 -0.01029 -0.02186 0.11624 -0.02120 160 2PZ 0.02331 -0.02660 -0.00314 0.00152 -0.01507 161 3S 0.48732 1.00484 2.19684 4.64790 -0.30411 162 3PX 1.30756 -0.01025 1.80378 0.31503 0.02089 163 3PY 0.39605 -0.36926 -0.13276 -0.90394 0.00800 164 3PZ -0.66381 0.36481 -0.59097 0.02172 0.01894 165 4XX 0.55185 -0.03926 0.68888 -1.12297 0.17798 166 4YY -0.43359 0.20862 -0.21469 -1.14052 0.10779 167 4ZZ -0.08518 -0.13506 -0.02240 -1.28751 0.12177 168 4XY -0.56895 0.22500 -0.41326 0.01915 -0.04434 169 4XZ -0.23788 0.13458 -0.21631 -0.09205 -0.05391 170 4YZ 0.34209 -0.22930 0.22027 -0.08789 0.00400 171 21 C 1S -0.06001 0.00000 0.00000 -0.11738 0.02184 172 2S 0.10937 0.00000 0.00000 0.94659 -0.03039 173 2PX 0.24975 0.00000 0.00000 -0.12864 0.01414 174 2PY 0.00000 -0.38846 0.19417 0.00000 0.00000 175 2PZ -0.26244 0.00000 0.00000 0.08887 0.00616 176 3S 1.97441 -0.00002 -0.00002 -2.01825 -0.11771 177 3PX 0.43689 -0.00001 -0.00001 -0.59768 -0.09142 178 3PY 0.00000 -0.37440 0.74313 0.00000 0.00000 179 3PZ -0.37892 0.00000 0.00000 0.59634 -0.05136 180 4XX -0.18628 0.00000 0.00000 -0.54662 0.06130 181 4YY 0.34378 0.00000 0.00000 -0.36942 0.02353 182 4ZZ -0.09387 0.00000 0.00000 -0.53164 0.06868 183 4XY 0.00001 -0.30083 0.21581 0.00000 0.00000 184 4XZ -0.21080 0.00000 0.00000 0.05566 0.02892 185 4YZ 0.00000 0.26628 -0.23482 0.00000 0.00000 186 22 H 1S -0.10504 0.00000 0.00000 0.22746 -0.00815 187 2S -0.07385 0.00000 0.00000 -0.08179 0.11094 188 23 H 1S -0.01655 0.00000 0.00000 0.21502 -0.02057 189 2S -0.08548 0.00000 0.00000 0.01423 -0.02168 181 182 183 184 185 V V V V V Eigenvalues -- 4.21396 4.26807 4.27413 4.41456 4.42803 1 1 C 1S -0.05368 0.12341 -0.28579 0.07155 0.27205 2 2S 0.73520 -0.68274 1.60903 -0.34186 -1.36477 3 2PX 0.02545 -0.03086 0.09156 -0.02387 -0.09293 4 2PY 0.08558 0.00861 -0.05702 -0.00153 -0.22391 5 2PZ -0.03460 0.01150 -0.04366 0.00944 0.04315 6 3S -2.13366 -0.34049 1.04463 -0.28047 -1.59972 7 3PX 1.25277 0.12155 -0.26635 0.12321 0.10588 8 3PY 0.94191 0.09897 -0.01205 0.04401 0.53234 9 3PZ -0.49492 -0.07985 0.09694 -0.06697 0.00834 10 4XX -0.38305 0.48191 -1.09009 0.27654 0.98710 11 4YY -0.41465 0.42968 -1.00315 0.23660 1.23378 12 4ZZ -0.27631 0.44218 -1.11023 0.23774 1.00543 13 4XY 0.01492 0.01678 0.01039 0.02410 0.00619 14 4XZ 0.06014 0.02042 0.04096 0.03284 -0.00670 15 4YZ -0.02361 0.00298 0.00168 0.00902 -0.01826 16 2 C 1S -0.07265 0.02499 0.06846 0.03148 0.13738 17 2S -0.61879 -0.20805 -0.50309 -0.14142 -0.09983 18 2PX -0.04563 -0.00033 0.06693 -0.00415 -0.03241 19 2PY 0.04681 0.01229 -0.01848 0.01236 -0.08543 20 2PZ -0.08127 0.02483 -0.00608 0.02765 -0.00869 21 3S 3.23454 0.05444 -0.24177 -0.12147 -1.14601 22 3PX -0.36088 -0.09332 -0.18505 -0.02719 -0.06834 23 3PY -1.72027 -0.17707 -0.03023 -0.09903 0.73103 24 3PZ 0.20888 0.05275 0.06593 -0.20632 0.12075 25 4XX 0.16081 0.05286 0.33311 0.05451 0.32643 26 4YY -0.01961 0.11499 0.29509 0.12218 0.34109 27 4ZZ 0.00034 0.15630 0.29873 0.15380 0.30100 28 4XY 0.01022 0.01726 -0.06689 -0.02096 0.05787 29 4XZ -0.00941 -0.01334 -0.10072 -0.02246 0.05625 30 4YZ 0.02530 -0.05868 -0.00193 -0.05270 -0.01474 31 3 C 1S 0.07265 0.02499 0.06846 0.03148 -0.13738 32 2S 0.61879 -0.20805 -0.50307 -0.14141 0.09983 33 2PX 0.04563 -0.00033 0.06693 -0.00415 0.03241 34 2PY 0.04681 -0.01229 0.01848 -0.01236 -0.08543 35 2PZ 0.08127 0.02483 -0.00608 0.02765 0.00870 36 3S -3.23453 0.05449 -0.24188 -0.12153 1.14601 37 3PX 0.36088 -0.09333 -0.18504 -0.02718 0.06835 38 3PY -1.72026 0.17710 0.03017 0.09899 0.73103 39 3PZ -0.20885 0.05275 0.06592 -0.20632 -0.12078 40 4XX -0.16082 0.05285 0.33310 0.05451 -0.32643 41 4YY 0.01961 0.11499 0.29508 0.12219 -0.34108 42 4ZZ -0.00034 0.15629 0.29873 0.15379 -0.30100 43 4XY 0.01021 -0.01726 0.06688 0.02096 0.05786 44 4XZ 0.00941 -0.01334 -0.10072 -0.02246 -0.05625 45 4YZ 0.02530 0.05868 0.00193 0.05270 -0.01474 46 4 C 1S 0.05369 0.12341 -0.28579 0.07155 -0.27205 47 2S -0.73526 -0.68271 1.60900 -0.34187 1.36478 48 2PX -0.02545 -0.03086 0.09155 -0.02387 0.09293 49 2PY 0.08558 -0.00862 0.05702 0.00153 -0.22391 50 2PZ 0.03460 0.01150 -0.04366 0.00944 -0.04315 51 3S 2.13363 -0.34050 1.04471 -0.28042 1.59971 52 3PX -1.25276 0.12157 -0.26640 0.12318 -0.10587 53 3PY 0.94193 -0.09897 0.01209 -0.04398 0.53234 54 3PZ 0.49489 -0.07985 0.09696 -0.06696 -0.00835 55 4XX 0.38308 0.48189 -1.09007 0.27655 -0.98710 56 4YY 0.41468 0.42966 -1.00313 0.23661 -1.23378 57 4ZZ 0.27635 0.44217 -1.11021 0.23775 -1.00543 58 4XY 0.01492 -0.01678 -0.01038 -0.02410 0.00619 59 4XZ -0.06014 0.02043 0.04095 0.03284 0.00670 60 4YZ -0.02361 -0.00298 -0.00168 -0.00902 -0.01826 61 5 H 1S -0.02542 -0.07400 0.12766 -0.03855 -0.10731 62 2S -0.48133 0.02744 -0.14988 -0.00395 0.14269 63 6 H 1S 0.02542 -0.07400 0.12766 -0.03855 0.10731 64 2S 0.48133 0.02743 -0.14986 -0.00393 -0.14269 65 7 C 1S -0.06138 0.10282 0.19686 0.19187 0.05255 66 2S 1.29848 -0.38897 -0.93607 -0.94412 -0.35570 67 2PX 0.11595 -0.00961 -0.01804 -0.00412 0.03584 68 2PY 0.04049 -0.04679 0.00126 -0.02989 -0.01505 69 2PZ -0.05596 0.04420 0.03743 0.06824 0.01056 70 3S -4.40040 -0.55711 -0.59681 -1.20055 -0.40075 71 3PX 1.06955 0.18094 -0.33274 0.17630 0.88129 72 3PY 0.74791 0.14312 0.08665 -0.04734 -0.09581 73 3PZ -1.85520 -0.33147 0.01568 -0.32482 -0.24006 74 4XX -0.63891 0.35657 0.73923 0.79085 0.21774 75 4YY -0.53381 0.31181 0.63278 0.65657 0.21962 76 4ZZ -0.47120 0.36008 0.75278 0.72638 0.22699 77 4XY -0.03429 -0.02864 -0.02974 -0.04247 -0.07310 78 4XZ 0.06639 0.03180 -0.05193 -0.02828 -0.00754 79 4YZ 0.02738 -0.00830 -0.00310 -0.01570 -0.02528 80 8 H 1S 0.12491 -0.07433 -0.06415 -0.06650 -0.05020 81 2S -0.41122 -0.02383 0.16526 0.10482 0.05331 82 9 C 1S 0.06138 0.10282 0.19687 0.19188 -0.05255 83 2S -1.29844 -0.38895 -0.93611 -0.94413 0.35569 84 2PX -0.11595 -0.00961 -0.01805 -0.00412 -0.03584 85 2PY 0.04049 0.04679 -0.00125 0.02989 -0.01505 86 2PZ 0.05595 0.04420 0.03743 0.06824 -0.01056 87 3S 4.40043 -0.55716 -0.59668 -1.20052 0.40072 88 3PX -1.06956 0.18095 -0.33278 0.17631 -0.88129 89 3PY 0.74793 -0.14314 -0.08662 0.04735 -0.09580 90 3PZ 1.85518 -0.33149 0.01574 -0.32479 0.24005 91 4XX 0.63889 0.35656 0.73926 0.79086 -0.21773 92 4YY 0.53379 0.31180 0.63280 0.65658 -0.21961 93 4ZZ 0.47117 0.36007 0.75280 0.72639 -0.22698 94 4XY -0.03429 0.02864 0.02973 0.04247 -0.07310 95 4XZ -0.06639 0.03180 -0.05193 -0.02828 0.00754 96 4YZ 0.02738 0.00829 0.00310 0.01570 -0.02528 97 10 H 1S -0.12491 -0.07433 -0.06416 -0.06650 0.05020 98 2S 0.41121 -0.02384 0.16527 0.10483 -0.05331 99 11 H 1S -0.03487 -0.00571 -0.02536 0.00051 0.06420 100 2S -0.37158 0.09816 0.08055 0.09604 0.14537 101 12 H 1S 0.03487 -0.00571 -0.02536 0.00051 -0.06420 102 2S 0.37159 0.09815 0.08057 0.09605 -0.14537 103 13 C 1S 0.02283 -0.15777 0.00965 -0.20110 -0.16195 104 2S -0.29409 0.80333 0.06134 0.84931 1.06277 105 2PX 0.05023 -0.01082 0.03358 0.03227 0.03569 106 2PY 0.00151 -0.00145 0.02249 -0.02995 -0.04908 107 2PZ -0.06770 0.05627 0.00265 0.07048 0.04382 108 3S 1.17204 0.59045 -0.09761 1.13813 0.33743 109 3PX -0.17735 0.02962 -0.15761 -0.16326 -0.30739 110 3PY 0.19296 0.01481 -0.02920 -0.02966 -0.14164 111 3PZ -0.58937 -0.05058 0.09189 -0.22832 0.23422 112 4XX 0.09283 -0.59382 0.02225 -0.73487 -0.67359 113 4YY 0.15941 -0.52377 0.01573 -0.64132 -0.73498 114 4ZZ 0.18070 -0.61975 -0.03655 -0.72697 -0.64089 115 4XY 0.01629 -0.01229 -0.00313 0.00936 -0.00940 116 4XZ -0.06317 0.00801 0.04241 0.02087 -0.01946 117 4YZ -0.01360 -0.01612 -0.01882 -0.00301 0.04489 118 14 H 1S -0.14426 0.05551 -0.00217 0.03698 0.00833 119 2S 0.06624 -0.11430 -0.11278 -0.29847 -0.28634 120 15 H 1S -0.00104 0.03560 0.01446 0.04593 0.11416 121 2S 0.10166 -0.13620 0.05419 -0.07977 -0.13453 122 16 C 1S -0.02284 -0.15777 0.00965 -0.20111 0.16195 123 2S 0.29410 0.80331 0.06134 0.84937 -1.06277 124 2PX -0.05023 -0.01082 0.03358 0.03227 -0.03569 125 2PY 0.00151 0.00145 -0.02250 0.02995 -0.04908 126 2PZ 0.06771 0.05627 0.00266 0.07048 -0.04382 127 3S -1.17203 0.59046 -0.09765 1.13815 -0.33742 128 3PX 0.17736 0.02962 -0.15761 -0.16324 0.30738 129 3PY 0.19297 -0.01482 0.02921 0.02966 -0.14164 130 3PZ 0.58937 -0.05059 0.09191 -0.22830 -0.23422 131 4XX -0.09284 -0.59381 0.02225 -0.73490 0.67359 132 4YY -0.15942 -0.52376 0.01574 -0.64136 0.73498 133 4ZZ -0.18071 -0.61974 -0.03655 -0.72701 0.64088 134 4XY 0.01629 0.01229 0.00313 -0.00936 -0.00940 135 4XZ 0.06317 0.00801 0.04241 0.02088 0.01947 136 4YZ -0.01360 0.01612 0.01882 0.00301 0.04489 137 17 H 1S 0.14426 0.05551 -0.00217 0.03699 -0.00833 138 2S -0.06624 -0.11430 -0.11278 -0.29848 0.28634 139 18 H 1S 0.00104 0.03560 0.01446 0.04592 -0.11416 140 2S -0.10167 -0.13619 0.05419 -0.07979 0.13453 141 19 O 1S 0.39134 -0.01058 0.06818 -0.17801 0.16016 142 2S 0.70135 -0.14171 0.10781 -0.20843 0.26565 143 2PX 0.09056 -0.04993 -0.02003 -0.04344 0.06323 144 2PY 0.16518 0.03309 0.02011 -0.10298 0.07271 145 2PZ 0.01021 0.03324 0.00711 -0.01118 -0.00948 146 3S -5.58328 0.35183 -0.96211 2.51134 -2.21081 147 3PX -1.19794 0.04652 -0.15929 0.18848 -0.32347 148 3PY -0.82808 0.27299 -0.14837 0.32706 -0.28272 149 3PZ 0.24524 0.05490 0.07764 0.04949 0.08908 150 4XX 1.03190 -0.04292 0.11038 -0.65714 0.51140 151 4YY 1.24563 0.19646 0.27871 -0.65203 0.51686 152 4ZZ 1.39490 -0.06630 0.21392 -0.62533 0.55819 153 4XY -0.17168 -0.13054 -0.07713 0.04900 -0.01628 154 4XZ 0.20135 -0.04112 0.06578 0.10163 0.03028 155 4YZ 0.03007 0.14373 0.03409 -0.03821 -0.00983 156 20 O 1S -0.39134 -0.01058 0.06817 -0.17801 -0.16016 157 2S -0.70135 -0.14170 0.10779 -0.20843 -0.26566 158 2PX -0.09056 -0.04993 -0.02004 -0.04344 -0.06323 159 2PY 0.16518 -0.03309 -0.02011 0.10298 0.07272 160 2PZ -0.01021 0.03324 0.00711 -0.01118 0.00948 161 3S 5.58332 0.35176 -0.96192 2.51132 2.21090 162 3PX 1.19793 0.04650 -0.15925 0.18848 0.32348 163 3PY -0.82810 -0.27298 0.14834 -0.32706 -0.28274 164 3PZ -0.24524 0.05490 0.07763 0.04949 -0.08908 165 4XX -1.03190 -0.04291 0.11035 -0.65714 -0.51142 166 4YY -1.24563 0.19647 0.27867 -0.65203 -0.51688 167 4ZZ -1.39490 -0.06628 0.21387 -0.62532 -0.55821 168 4XY -0.17168 0.13055 0.07713 -0.04901 -0.01628 169 4XZ -0.20135 -0.04112 0.06577 0.10163 -0.03028 170 4YZ 0.03007 -0.14374 -0.03409 0.03821 -0.00982 171 21 C 1S 0.00000 -0.39184 -0.08339 0.25613 0.00000 172 2S 0.00002 2.21146 0.33882 -1.45691 -0.00002 173 2PX 0.00000 -0.13943 -0.02003 0.04925 0.00000 174 2PY -0.07646 0.00000 0.00000 0.00000 -0.02619 175 2PZ 0.00000 0.12294 0.00557 -0.01251 0.00000 176 3S -0.00002 1.48619 0.84371 -2.20913 -0.00004 177 3PX -0.00002 -0.04791 0.22582 -0.26861 -0.00001 178 3PY -0.34218 0.00000 -0.00001 0.00000 -0.23363 179 3PZ 0.00000 0.12195 -0.08448 0.07030 0.00000 180 4XX -0.00001 -1.49495 -0.26224 1.03306 0.00002 181 4YY -0.00001 -1.66647 -0.36082 1.15969 0.00002 182 4ZZ -0.00001 -1.53200 -0.29571 0.95852 0.00002 183 4XY 0.02692 0.00000 0.00000 0.00000 -0.00021 184 4XZ 0.00000 0.05726 -0.02502 -0.03687 0.00000 185 4YZ -0.12664 0.00000 0.00000 0.00000 -0.03984 186 22 H 1S 0.00000 0.11911 -0.02371 0.04704 0.00000 187 2S 0.00000 -0.44014 -0.11649 0.40191 0.00001 188 23 H 1S 0.00000 0.11256 -0.00361 -0.01272 0.00000 189 2S -0.00001 -0.38447 -0.06166 0.28832 0.00000 186 187 188 189 V V V V Eigenvalues -- 4.56006 4.56467 4.71280 5.03156 1 1 C 1S 0.01665 0.24763 -0.02497 0.04514 2 2S -0.17308 -0.91952 0.18116 -0.09933 3 2PX -0.03171 -0.09963 -0.00771 0.04068 4 2PY 0.02287 -0.16012 0.01093 0.00887 5 2PZ 0.01377 0.04674 -0.01778 -0.04529 6 3S -0.40109 -3.62283 0.74293 -3.82078 7 3PX 0.11563 1.13695 -0.31460 1.68273 8 3PY -0.04968 1.25646 0.03819 1.09240 9 3PZ -0.06779 -0.58208 0.14158 -0.83578 10 4XX 0.16050 0.83972 -0.10377 0.18069 11 4YY 0.07194 1.05411 -0.16326 0.12580 12 4ZZ 0.10129 0.82115 -0.12762 0.12399 13 4XY -0.08633 -0.05299 0.07143 -0.06434 14 4XZ -0.02975 0.00107 0.06695 0.00045 15 4YZ 0.04847 0.04042 -0.00448 0.04397 16 2 C 1S -0.31976 -0.07144 0.18357 -0.45664 17 2S 1.60600 0.08359 -0.63284 0.49566 18 2PX 0.02312 0.03615 -0.04940 -0.02743 19 2PY 0.07918 0.05671 -0.10121 0.25414 20 2PZ -0.00503 -0.02998 -0.04694 -0.09245 21 3S 2.50378 1.13599 -1.44935 8.04293 22 3PX -0.20438 -0.00944 -0.35641 -0.59859 23 3PY -0.24919 -0.71088 0.50431 -3.16811 24 3PZ 0.10285 -0.10869 -0.10233 0.15979 25 4XX -1.24633 -0.25396 0.62227 -1.23358 26 4YY -1.20334 -0.21385 0.60740 -1.27221 27 4ZZ -1.25754 -0.10151 0.66865 -1.29035 28 4XY -0.00076 0.06001 -0.01914 0.00575 29 4XZ -0.02805 0.07698 -0.08336 -0.03194 30 4YZ -0.01231 -0.04898 -0.05786 -0.01143 31 3 C 1S -0.31975 0.07145 -0.18357 0.45664 32 2S 1.60600 -0.08368 0.63285 -0.49566 33 2PX 0.02312 -0.03615 0.04940 0.02743 34 2PY -0.07918 0.05671 -0.10121 0.25414 35 2PZ -0.00503 0.02998 0.04695 0.09245 36 3S 2.50370 -1.13615 1.44937 -8.04293 37 3PX -0.20437 0.00945 0.35642 0.59858 38 3PY 0.24914 -0.71090 0.50432 -3.16810 39 3PZ 0.10285 0.10870 0.10232 -0.15973 40 4XX -1.24632 0.25403 -0.62228 1.23358 41 4YY -1.20333 0.21391 -0.60740 1.27221 42 4ZZ -1.25753 0.10158 -0.66866 1.29036 43 4XY 0.00076 0.06001 -0.01914 0.00575 44 4XZ -0.02806 -0.07698 0.08336 0.03194 45 4YZ 0.01231 -0.04898 -0.05786 -0.01143 46 4 C 1S 0.01663 -0.24763 0.02497 -0.04514 47 2S -0.17303 0.91954 -0.18115 0.09934 48 2PX -0.03171 0.09963 0.00771 -0.04068 49 2PY -0.02288 -0.16012 0.01093 0.00887 50 2PZ 0.01377 -0.04674 0.01778 0.04529 51 3S -0.40086 3.62287 -0.74293 3.82078 52 3PX 0.11555 -1.13696 0.31461 -1.68272 53 3PY 0.04976 1.25648 0.03818 1.09242 54 3PZ -0.06775 0.58206 -0.14158 0.83576 55 4XX 0.16045 -0.83974 0.10376 -0.18070 56 4YY 0.07187 -1.05412 0.16325 -0.12580 57 4ZZ 0.10124 -0.82117 0.12762 -0.12400 58 4XY 0.08632 -0.05300 0.07143 -0.06434 59 4XZ -0.02975 -0.00107 -0.06695 -0.00045 60 4YZ -0.04846 0.04043 -0.00448 0.04397 61 5 H 1S 0.03135 -0.12717 -0.00182 -0.05442 62 2S 0.00484 -0.23783 0.01026 -0.45104 63 6 H 1S 0.03136 0.12717 0.00182 0.05442 64 2S 0.00486 0.23783 -0.01027 0.45104 65 7 C 1S 0.16926 -0.11935 0.31675 0.26632 66 2S -0.76572 0.62085 -0.94287 -0.20092 67 2PX -0.01068 -0.02973 0.05281 -0.02740 68 2PY -0.01274 0.01240 -0.02740 0.01514 69 2PZ 0.05776 -0.00051 0.12426 0.03318 70 3S -1.31573 0.42192 -3.76521 -7.52817 71 3PX -0.14715 0.26934 0.36014 -0.23682 72 3PY -0.03611 -0.09853 0.84263 1.36713 73 3PZ -0.25818 -0.58346 -0.97512 -2.23208 74 4XX 0.70708 -0.46680 1.01428 0.65921 75 4YY 0.54019 -0.50265 1.11352 0.74135 76 4ZZ 0.67066 -0.46406 1.01780 0.69374 77 4XY 0.05718 -0.00444 -0.03926 0.05686 78 4XZ 0.05413 0.02146 -0.04372 0.07892 79 4YZ 0.04043 0.01305 0.02646 0.08462 80 8 H 1S -0.04203 -0.05053 -0.02660 0.08717 81 2S 0.15007 -0.29927 0.03139 -0.15674 82 9 C 1S 0.16927 0.11933 -0.31675 -0.26632 83 2S -0.76577 -0.62080 0.94287 0.20092 84 2PX -0.01068 0.02973 -0.05281 0.02740 85 2PY 0.01274 0.01240 -0.02740 0.01514 86 2PZ 0.05776 0.00051 -0.12426 -0.03318 87 3S -1.31573 -0.42181 3.76521 7.52818 88 3PX -0.14718 -0.26935 -0.36015 0.23680 89 3PY 0.03611 -0.09853 0.84264 1.36716 90 3PZ -0.25814 0.58349 0.97511 2.23207 91 4XX 0.70711 0.46675 -1.01428 -0.65920 92 4YY 0.54023 0.50260 -1.11352 -0.74135 93 4ZZ 0.67070 0.46400 -1.01780 -0.69374 94 4XY -0.05718 -0.00444 -0.03926 0.05686 95 4XZ 0.05413 -0.02146 0.04372 -0.07892 96 4YZ -0.04043 0.01305 0.02646 0.08462 97 10 H 1S -0.04203 0.05053 0.02660 -0.08717 98 2S 0.15009 0.29926 -0.03140 0.15674 99 11 H 1S 0.03253 -0.05685 0.05095 -0.06660 100 2S -0.30998 -0.13679 -0.02431 -0.30501 101 12 H 1S 0.03254 0.05685 -0.05094 0.06660 102 2S -0.30997 0.13681 0.02431 0.30502 103 13 C 1S 0.09483 0.27822 0.21441 -0.00926 104 2S -0.49040 -1.22416 -0.70681 0.02227 105 2PX 0.00564 0.02938 -0.02182 -0.00135 106 2PY -0.00497 0.04519 0.01091 0.00964 107 2PZ -0.01524 -0.09546 -0.04813 -0.17348 108 3S -1.00949 -2.09249 -2.88241 2.56610 109 3PX -0.02481 -0.32735 0.29435 0.20011 110 3PY 0.12146 -0.35826 -0.56359 0.10674 111 3PZ 0.21758 0.10500 0.47718 -0.87028 112 4XX 0.35591 0.96983 0.64851 0.00597 113 4YY 0.31113 1.12402 0.80477 -0.01197 114 4ZZ 0.45931 0.96989 0.74317 -0.05063 115 4XY -0.01740 -0.01788 0.02388 0.03529 116 4XZ 0.00221 0.01908 -0.03832 -0.02024 117 4YZ 0.07639 0.02879 0.09401 -0.05895 118 14 H 1S 0.01486 -0.03344 0.08521 -0.11630 119 2S 0.09066 0.14164 0.33181 0.02713 120 15 H 1S -0.00208 0.03779 0.04799 -0.09852 121 2S 0.14637 0.35089 0.05811 -0.16630 122 16 C 1S 0.09481 -0.27823 -0.21440 0.00926 123 2S -0.49033 1.22418 0.70680 -0.02227 124 2PX 0.00563 -0.02938 0.02182 0.00135 125 2PY 0.00497 0.04519 0.01091 0.00965 126 2PZ -0.01524 0.09546 0.04813 0.17348 127 3S -1.00938 2.09254 2.88240 -2.56609 128 3PX -0.02479 0.32736 -0.29436 -0.20010 129 3PY -0.12148 -0.35826 -0.56359 0.10676 130 3PZ 0.21758 -0.10500 -0.47717 0.87027 131 4XX 0.35585 -0.96984 -0.64850 -0.00598 132 4YY 0.31106 -1.12403 -0.80476 0.01196 133 4ZZ 0.45926 -0.96991 -0.74317 0.05063 134 4XY 0.01740 -0.01788 0.02388 0.03529 135 4XZ 0.00221 -0.01908 0.03832 0.02024 136 4YZ -0.07638 0.02880 0.09401 -0.05894 137 17 H 1S 0.01487 0.03344 -0.08521 0.11630 138 2S 0.09065 -0.14164 -0.33181 -0.02713 139 18 H 1S -0.00208 -0.03779 -0.04799 0.09852 140 2S 0.14635 -0.35090 -0.05811 0.16629 141 19 O 1S 0.00994 -0.01764 0.11179 0.11637 142 2S 0.03491 0.01708 0.21985 0.33672 143 2PX -0.00864 -0.01807 0.05724 0.02485 144 2PY -0.00474 -0.02679 0.04310 0.03848 145 2PZ 0.01911 -0.00625 -0.01038 0.00943 146 3S -0.10932 0.03292 -2.01955 -2.62259 147 3PX 0.00062 -0.15255 -0.37955 -0.75504 148 3PY -0.04523 0.05402 -0.23194 -0.37389 149 3PZ -0.06097 0.06816 0.00662 0.04821 150 4XX -0.03726 -0.13230 0.40115 0.30654 151 4YY 0.07864 -0.05900 0.37236 0.35688 152 4ZZ 0.00990 -0.05194 0.38190 0.40040 153 4XY -0.03554 -0.03796 0.03562 -0.03443 154 4XZ 0.02528 0.02941 -0.08415 -0.01424 155 4YZ 0.03042 0.02753 -0.02340 -0.03670 156 20 O 1S 0.00994 0.01765 -0.11179 -0.11637 157 2S 0.03490 -0.01707 -0.21984 -0.33672 158 2PX -0.00864 0.01807 -0.05724 -0.02485 159 2PY 0.00474 -0.02679 0.04310 0.03848 160 2PZ 0.01911 0.00625 0.01038 -0.00943 161 3S -0.10927 -0.03303 2.01950 2.62258 162 3PX 0.00064 0.15254 0.37955 0.75503 163 3PY 0.04522 0.05404 -0.23193 -0.37389 164 3PZ -0.06097 -0.06816 -0.00662 -0.04821 165 4XX -0.03726 0.13233 -0.40114 -0.30654 166 4YY 0.07863 0.05903 -0.37234 -0.35688 167 4ZZ 0.00989 0.05197 -0.38189 -0.40040 168 4XY 0.03554 -0.03796 0.03563 -0.03443 169 4XZ 0.02527 -0.02942 0.08415 0.01424 170 4YZ -0.03042 0.02753 -0.02340 -0.03670 171 21 C 1S -0.05105 0.00000 0.00000 0.00000 172 2S 0.01985 0.00001 0.00000 0.00000 173 2PX -0.04231 0.00000 0.00000 0.00000 174 2PY 0.00000 0.02797 -0.03164 -0.08520 175 2PZ -0.01110 0.00000 0.00000 0.00000 176 3S 0.67660 0.00002 0.00002 -0.00001 177 3PX 0.36804 0.00000 0.00000 -0.00001 178 3PY 0.00000 0.12989 -0.14684 -0.02513 179 3PZ 0.04879 0.00000 0.00000 0.00000 180 4XX -0.10452 0.00000 0.00000 0.00000 181 4YY -0.16027 -0.00001 0.00000 0.00000 182 4ZZ -0.14179 0.00000 0.00000 0.00000 183 4XY 0.00000 0.01915 0.00274 -0.01366 184 4XZ -0.03915 0.00000 0.00000 0.00000 185 4YZ 0.00000 -0.00372 -0.03365 -0.04045 186 22 H 1S -0.05114 0.00000 0.00000 0.00000 187 2S -0.16552 0.00000 0.00000 0.00000 188 23 H 1S 0.01203 0.00000 0.00000 0.00000 189 2S 0.06788 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05399 2 2S -0.06274 0.32469 3 2PX -0.00266 -0.00112 0.38944 4 2PY 0.00303 -0.00582 0.00526 0.42584 5 2PZ 0.00125 0.00232 -0.02647 -0.00359 0.35073 6 3S -0.17163 0.26593 0.00433 0.02339 -0.00598 7 3PX 0.00291 0.00557 0.15541 -0.00884 0.04144 8 3PY -0.00439 0.02373 -0.01484 0.13742 0.00297 9 3PZ -0.00086 -0.00242 0.04229 0.00239 0.21445 10 4XX -0.01737 -0.00269 -0.00046 0.01452 -0.00068 11 4YY -0.01751 -0.00161 0.00371 -0.01152 -0.00164 12 4ZZ -0.01249 -0.01264 0.00009 0.00391 0.00081 13 4XY -0.00233 0.00445 0.01119 0.00342 -0.01229 14 4XZ 0.00372 -0.00758 -0.00067 -0.00847 -0.00070 15 4YZ 0.00113 -0.00230 -0.01235 -0.00178 -0.00676 16 2 C 1S 0.01211 -0.02356 0.05006 -0.02634 -0.02634 17 2S -0.02016 0.03691 -0.09925 0.05850 0.05308 18 2PX -0.05711 0.11885 -0.19580 0.12580 0.12680 19 2PY 0.02779 -0.05337 0.09790 -0.05293 -0.05239 20 2PZ 0.02907 -0.06311 0.12585 -0.06416 -0.01451 21 3S -0.00686 0.02054 -0.11489 0.03209 0.06011 22 3PX -0.01230 0.03084 -0.07737 0.06443 0.05434 23 3PY 0.01154 -0.02425 0.04438 -0.00918 -0.02359 24 3PZ 0.00604 -0.01640 0.04533 -0.03223 -0.01016 25 4XX -0.00364 0.00663 0.00335 0.00614 0.00717 26 4YY 0.00124 -0.00251 0.00170 -0.00921 -0.00090 27 4ZZ 0.00076 -0.00225 0.00092 0.00033 -0.00928 28 4XY 0.00380 -0.00733 0.00733 0.00315 -0.00627 29 4XZ 0.00413 -0.00795 0.00843 -0.00588 0.00268 30 4YZ -0.00212 0.00413 -0.00655 -0.00137 -0.00085 31 3 C 1S -0.00328 0.00743 -0.00506 -0.01005 0.00229 32 2S 0.00884 -0.01853 0.01248 0.03047 -0.00782 33 2PX 0.00935 -0.02750 0.00600 0.03378 -0.02076 34 2PY 0.01232 -0.02714 0.00748 0.03467 -0.00319 35 2PZ -0.00516 0.01529 -0.02607 -0.01584 -0.02925 36 3S 0.00350 -0.01297 0.04541 0.02082 -0.00426 37 3PX 0.00733 -0.01678 0.01629 0.03583 -0.01672 38 3PY 0.00281 -0.00901 0.00697 -0.00127 0.00747 39 3PZ -0.00442 0.00999 -0.02697 -0.01667 -0.01880 40 4XX 0.00054 -0.00120 0.00488 0.00160 0.00796 41 4YY -0.00154 0.00362 -0.00165 -0.00698 0.00070 42 4ZZ 0.00049 -0.00093 -0.00338 0.00184 -0.00862 43 4XY -0.00122 0.00231 -0.00068 -0.00623 0.00155 44 4XZ -0.00022 0.00068 0.00318 -0.00013 0.00637 45 4YZ 0.00063 -0.00110 0.00124 0.00312 0.00100 46 4 C 1S 0.01976 -0.03904 -0.00110 0.08548 0.00032 47 2S -0.03904 0.06663 0.00767 -0.17158 -0.00101 48 2PX -0.00110 0.00767 0.08676 -0.00906 0.11611 49 2PY -0.08548 0.17158 0.00906 -0.31371 -0.00435 50 2PZ 0.00032 -0.00101 0.11611 0.00436 0.25810 51 3S 0.00061 0.02730 -0.01911 -0.12846 -0.00376 52 3PX -0.00324 0.00159 0.06790 -0.01780 0.08451 53 3PY -0.01202 0.04230 0.00063 -0.08914 -0.00057 54 3PZ 0.00111 0.00200 0.07800 0.00846 0.18123 55 4XX 0.00337 -0.00756 0.00072 0.01116 0.00038 56 4YY -0.00601 0.01075 -0.00072 -0.00494 0.00058 57 4ZZ 0.00258 -0.00559 0.00049 0.00813 -0.00123 58 4XY -0.00026 -0.00001 0.01445 0.00082 0.00011 59 4XZ -0.00067 0.00160 0.00060 -0.00262 0.00022 60 4YZ 0.00016 0.00002 0.00013 -0.00038 0.01450 61 5 H 1S -0.06201 0.11618 0.19311 0.14939 -0.09749 62 2S -0.01602 0.03021 0.17512 0.12963 -0.08743 63 6 H 1S 0.01310 -0.02680 -0.01741 0.04208 0.00916 64 2S 0.01608 -0.02719 -0.04658 0.07988 0.02215 65 7 C 1S -0.00392 0.00657 -0.01416 0.00338 -0.00130 66 2S 0.00751 -0.01603 0.03444 -0.00884 0.00307 67 2PX 0.00801 -0.02325 0.02212 -0.00400 -0.01171 68 2PY 0.00324 -0.00752 0.01292 -0.00277 -0.00086 69 2PZ 0.00350 -0.00504 0.01519 -0.00366 -0.01803 70 3S 0.01321 -0.02471 0.07866 -0.00590 0.03273 71 3PX 0.00762 -0.00710 -0.00376 0.00155 -0.01715 72 3PY 0.00249 -0.00772 0.02094 -0.00353 0.01166 73 3PZ 0.00184 -0.00857 0.02976 0.01151 -0.00690 74 4XX -0.00216 0.00451 -0.01137 0.00446 -0.00005 75 4YY 0.00031 -0.00124 0.00408 -0.00166 0.00115 76 4ZZ 0.00044 -0.00170 0.00468 -0.00074 0.00096 77 4XY 0.00042 -0.00099 0.00144 -0.00104 -0.00159 78 4XZ 0.00116 -0.00240 0.00351 -0.00099 0.00030 79 4YZ -0.00004 -0.00011 0.00003 -0.00097 -0.00226 80 8 H 1S 0.00207 -0.00664 0.01538 -0.00152 0.01475 81 2S 0.00134 -0.00536 0.01006 0.00862 -0.00282 82 9 C 1S -0.00168 0.00294 -0.01059 -0.00237 -0.01214 83 2S 0.00267 -0.00444 0.02341 0.00465 0.03134 84 2PX 0.00576 -0.01037 0.03006 0.01241 0.03324 85 2PY 0.00357 -0.00849 0.00865 -0.00674 -0.02061 86 2PZ 0.00137 -0.00048 0.01259 0.00453 0.02027 87 3S 0.00681 -0.01184 0.04292 0.01454 0.05523 88 3PX 0.00140 -0.00554 0.00596 0.00609 -0.00386 89 3PY 0.00273 -0.00758 -0.00095 -0.00160 -0.02972 90 3PZ 0.00395 -0.00339 0.00372 0.01616 0.01276 91 4XX 0.00021 -0.00060 -0.00207 0.00186 -0.00286 92 4YY -0.00014 0.00045 0.00134 -0.00159 0.00180 93 4ZZ -0.00015 0.00029 -0.00020 0.00044 0.00042 94 4XY 0.00003 -0.00053 -0.00069 0.00003 -0.00188 95 4XZ 0.00044 -0.00051 0.00218 0.00080 0.00282 96 4YZ 0.00028 -0.00055 0.00079 0.00062 0.00014 97 10 H 1S -0.00016 0.00007 -0.00104 0.00174 0.00277 98 2S 0.00076 -0.00152 -0.01463 0.00842 -0.02330 99 11 H 1S -0.00794 0.01690 -0.00172 -0.02937 0.00057 100 2S -0.01070 0.02254 -0.01004 -0.05364 0.00616 101 12 H 1S 0.00890 -0.01774 0.01759 -0.03276 -0.01020 102 2S 0.00911 -0.01736 0.02912 -0.05998 -0.01689 103 13 C 1S -0.00191 0.00372 0.00216 -0.00181 0.01473 104 2S 0.00368 -0.00597 -0.00780 0.00423 -0.03305 105 2PX 0.00113 -0.00319 -0.00813 0.00456 -0.02088 106 2PY 0.00363 -0.00781 0.01989 -0.00818 0.00039 107 2PZ -0.00519 0.00797 0.01741 -0.01304 0.05454 108 3S 0.00679 -0.01569 -0.01125 0.01141 -0.07430 109 3PX -0.00107 -0.00030 0.00198 -0.00527 -0.00606 110 3PY 0.00238 -0.00678 0.02261 -0.00458 0.01043 111 3PZ -0.00344 0.00583 0.00895 -0.01291 0.03048 112 4XX -0.00032 0.00050 0.00081 -0.00002 0.00314 113 4YY -0.00019 0.00030 -0.00059 -0.00139 -0.00208 114 4ZZ 0.00044 -0.00070 -0.00032 0.00223 -0.00034 115 4XY -0.00002 -0.00021 0.00096 -0.00104 0.00102 116 4XZ -0.00005 0.00021 -0.00115 -0.00043 -0.00305 117 4YZ -0.00021 0.00089 -0.00135 -0.00028 -0.00108 118 14 H 1S -0.00036 0.00001 0.00870 -0.00134 0.02059 119 2S 0.00013 -0.00263 0.02490 -0.00356 0.03953 120 15 H 1S -0.00052 0.00081 -0.00547 0.00258 -0.00345 121 2S -0.00083 0.00162 0.00292 0.00739 0.01825 122 16 C 1S -0.00286 0.00491 -0.00394 0.00194 0.01042 123 2S 0.00451 -0.01372 0.01096 -0.00488 -0.02665 124 2PX 0.00719 -0.01974 0.01276 -0.00917 -0.01297 125 2PY 0.00107 -0.00356 0.00155 0.00199 -0.00268 126 2PZ -0.00927 0.02515 -0.03431 0.00677 0.01257 127 3S 0.01127 -0.01691 0.00807 0.00016 -0.06511 128 3PX 0.00673 -0.00961 0.00504 -0.01306 0.00290 129 3PY 0.00114 -0.00664 0.00257 0.00009 -0.02277 130 3PZ -0.00894 0.01631 -0.03118 -0.00306 0.01015 131 4XX -0.00105 0.00171 -0.00107 0.00097 0.00208 132 4YY 0.00023 -0.00101 0.00129 -0.00139 -0.00355 133 4ZZ -0.00040 0.00032 -0.00213 0.00212 0.00211 134 4XY 0.00024 -0.00067 0.00010 0.00030 -0.00027 135 4XZ 0.00167 -0.00388 0.00559 -0.00301 -0.00749 136 4YZ -0.00024 0.00091 -0.00289 0.00141 -0.00075 137 17 H 1S -0.00778 0.01910 -0.02452 0.01325 0.01590 138 2S -0.01010 0.02765 -0.03613 0.01877 0.05425 139 18 H 1S 0.00362 -0.00996 0.00479 -0.00458 -0.02002 140 2S 0.00392 -0.00964 0.01946 0.00110 -0.00759 141 19 O 1S -0.00024 0.00111 0.00127 -0.00023 0.00414 142 2S 0.00092 -0.00320 -0.00126 0.00143 -0.00615 143 2PX -0.00243 0.00346 -0.02313 0.00063 -0.02629 144 2PY -0.00231 0.00158 -0.00439 -0.00069 0.00108 145 2PZ -0.00027 -0.00156 -0.00190 -0.00059 -0.00258 146 3S 0.00043 -0.00555 -0.01050 -0.00049 -0.03722 147 3PX -0.00239 0.00261 -0.01937 -0.00228 -0.02821 148 3PY -0.00202 0.00219 -0.00639 0.00075 -0.00018 149 3PZ -0.00035 -0.00074 0.00025 -0.00096 0.00060 150 4XX -0.00004 0.00019 0.00069 0.00020 0.00232 151 4YY 0.00003 -0.00001 0.00040 0.00011 0.00139 152 4ZZ 0.00027 -0.00046 0.00072 0.00047 0.00078 153 4XY -0.00008 0.00010 -0.00067 -0.00020 -0.00129 154 4XZ 0.00003 -0.00007 0.00037 -0.00004 0.00026 155 4YZ 0.00002 -0.00016 0.00014 0.00023 0.00022 156 20 O 1S 0.00129 -0.00334 0.00786 -0.00278 0.00033 157 2S -0.00361 0.00747 -0.01419 0.00733 0.00296 158 2PX -0.01063 0.02737 -0.04397 0.01897 0.01279 159 2PY -0.00086 -0.00524 0.00445 0.00059 0.00379 160 2PZ -0.00099 -0.00132 0.00185 0.00260 0.01763 161 3S -0.00374 0.01798 -0.06140 0.01306 -0.01752 162 3PX -0.00721 0.02157 -0.04381 0.01195 0.00240 163 3PY -0.00040 -0.00458 0.00854 -0.00104 0.00456 164 3PZ -0.00208 0.00061 0.00325 0.00273 0.01950 165 4XX 0.00008 -0.00081 0.00286 -0.00050 0.00080 166 4YY -0.00032 -0.00013 0.00122 0.00003 0.00110 167 4ZZ -0.00026 -0.00067 0.00185 0.00051 0.00169 168 4XY 0.00039 -0.00135 0.00209 -0.00059 -0.00030 169 4XZ -0.00007 -0.00009 0.00035 -0.00002 0.00010 170 4YZ 0.00005 0.00011 -0.00024 -0.00034 -0.00089 171 21 C 1S -0.00033 0.00022 -0.00127 0.00138 -0.00008 172 2S 0.00094 -0.00182 0.00458 -0.00076 0.00212 173 2PX 0.00176 -0.00336 0.00675 -0.00272 0.00193 174 2PY 0.00325 -0.00535 0.00857 -0.00410 -0.00691 175 2PZ 0.00007 0.00034 -0.00475 0.00064 -0.00843 176 3S 0.00114 -0.00173 0.00627 -0.01145 -0.00355 177 3PX -0.00079 0.00128 -0.00098 -0.00584 0.00095 178 3PY 0.00158 -0.00366 0.00613 -0.00228 -0.00327 179 3PZ -0.00090 0.00153 -0.00805 0.00166 -0.00582 180 4XX -0.00051 0.00112 -0.00221 0.00111 -0.00006 181 4YY 0.00036 -0.00095 0.00174 -0.00033 0.00072 182 4ZZ 0.00017 -0.00024 0.00072 -0.00013 -0.00054 183 4XY -0.00013 0.00066 -0.00062 0.00043 0.00103 184 4XZ 0.00008 -0.00028 0.00060 0.00024 0.00059 185 4YZ -0.00028 0.00035 -0.00029 0.00044 0.00131 186 22 H 1S 0.00087 -0.00076 0.00176 -0.00108 -0.00306 187 2S 0.00145 -0.00189 0.00649 0.00011 0.00017 188 23 H 1S -0.00206 0.00422 -0.00883 0.00333 -0.00039 189 2S -0.00382 0.00747 -0.01736 0.00406 -0.00176 6 7 8 9 10 6 3S 0.27551 7 3PX -0.01156 0.07833 8 3PY 0.01846 -0.00832 0.05822 9 3PZ 0.00072 0.04665 0.00033 0.14297 10 4XX -0.00044 -0.00008 0.00361 -0.00014 0.00099 11 4YY -0.00254 0.00138 -0.00281 -0.00047 -0.00040 12 4ZZ -0.00856 -0.00048 -0.00002 0.00036 0.00026 13 4XY 0.00632 0.00185 0.00036 -0.00564 0.00007 14 4XZ -0.00738 -0.00002 -0.00265 -0.00025 -0.00024 15 4YZ -0.00222 -0.00613 -0.00023 -0.00633 -0.00013 16 2 C 1S 0.02207 -0.00300 -0.00578 0.00119 -0.00322 17 2S 0.00063 -0.01847 0.00514 0.01022 0.00608 18 2PX 0.11299 -0.07618 0.07674 0.04431 -0.00295 19 2PY -0.09555 0.03890 0.00697 -0.02135 -0.00678 20 2PZ -0.02446 0.02956 -0.04433 -0.00187 -0.00629 21 3S -0.05100 -0.00728 -0.00340 0.00617 0.00624 22 3PX 0.02620 -0.02691 0.03342 0.01916 -0.00074 23 3PY -0.01732 0.00861 0.00277 -0.00598 -0.00276 24 3PZ 0.00720 0.00471 -0.01835 -0.00293 -0.00319 25 4XX 0.00750 0.00228 0.00270 0.00575 0.00029 26 4YY -0.00649 0.00150 -0.00159 -0.00086 -0.00058 27 4ZZ 0.00131 -0.00198 -0.00107 -0.00570 -0.00001 28 4XY -0.00649 0.00248 -0.00028 -0.00268 0.00034 29 4XZ -0.00799 0.00487 -0.00382 0.00310 0.00008 30 4YZ 0.00299 -0.00233 0.00048 -0.00109 0.00011 31 3 C 1S -0.00340 0.00480 -0.00154 -0.00267 -0.00006 32 2S -0.02546 0.00531 0.01621 -0.00364 0.00010 33 2PX 0.01041 -0.02062 -0.00043 -0.00742 0.00061 34 2PY -0.09581 0.00862 0.04641 -0.00385 0.00021 35 2PZ -0.01375 -0.00415 0.01241 -0.04001 -0.00022 36 3S -0.02000 0.01882 0.00445 0.00598 0.00019 37 3PX 0.00417 -0.00575 0.00586 -0.00485 0.00139 38 3PY -0.03608 0.00707 0.00692 0.00501 0.00028 39 3PZ -0.00107 -0.00997 0.00466 -0.02352 -0.00041 40 4XX -0.00189 0.00280 0.00083 0.00623 0.00001 41 4YY 0.00650 -0.00057 -0.00408 0.00016 -0.00019 42 4ZZ -0.00203 -0.00274 0.00184 -0.00616 0.00004 43 4XY 0.00230 -0.00051 -0.00190 0.00099 -0.00027 44 4XZ -0.00019 0.00282 0.00035 0.00442 0.00006 45 4YZ -0.00154 0.00103 0.00113 0.00023 0.00009 46 4 C 1S 0.00061 -0.00324 0.01202 0.00112 0.00337 47 2S 0.02730 0.00159 -0.04230 0.00200 -0.00756 48 2PX -0.01911 0.06791 -0.00062 0.07800 0.00072 49 2PY 0.12846 0.01780 -0.08914 -0.00846 -0.01116 50 2PZ -0.00377 0.08452 0.00057 0.18123 0.00038 51 3S -0.02029 -0.00677 -0.01640 -0.00606 -0.00723 52 3PX -0.00677 0.04524 -0.00846 0.06183 0.00026 53 3PY 0.01640 0.00846 -0.01709 -0.00389 -0.00365 54 3PZ -0.00606 0.06184 0.00390 0.12612 0.00069 55 4XX -0.00723 0.00026 0.00365 0.00069 0.00042 56 4YY 0.01049 0.00007 -0.00168 0.00009 -0.00016 57 4ZZ -0.00399 -0.00009 0.00227 -0.00099 0.00033 58 4XY 0.00246 0.00537 -0.00119 0.00262 -0.00001 59 4XZ 0.00289 0.00035 -0.00158 0.00046 -0.00003 60 4YZ -0.00142 0.00253 0.00031 0.00902 -0.00002 61 5 H 1S 0.11509 0.06152 0.04591 -0.03080 0.00471 62 2S 0.04511 0.05296 0.02970 -0.02556 0.00480 63 6 H 1S -0.04529 -0.00279 0.02015 0.00132 0.00136 64 2S -0.04360 -0.01104 0.03482 0.00406 0.00287 65 7 C 1S 0.01390 -0.01498 0.00639 -0.00338 -0.00162 66 2S -0.02868 0.03186 -0.01123 0.00870 0.00330 67 2PX -0.01713 0.01618 -0.02648 0.00480 0.00826 68 2PY -0.01149 0.00895 -0.00558 0.00851 0.00204 69 2PZ -0.02251 0.01669 -0.00822 -0.00700 0.00487 70 3S -0.01083 0.04875 -0.02559 0.03564 0.00348 71 3PX 0.00032 -0.00234 -0.00314 -0.00617 0.00265 72 3PY -0.01413 0.01139 0.00000 0.01436 0.00071 73 3PZ -0.00387 0.01214 -0.00338 0.00278 0.00228 74 4XX -0.00039 -0.00262 0.00208 -0.00248 0.00022 75 4YY -0.00059 0.00100 0.00002 0.00139 -0.00022 76 4ZZ 0.00211 0.00034 -0.00072 0.00166 -0.00017 77 4XY -0.00185 0.00106 -0.00145 -0.00085 0.00016 78 4XZ -0.00328 0.00253 -0.00303 0.00046 0.00045 79 4YZ 0.00043 -0.00067 -0.00007 -0.00134 0.00002 80 8 H 1S 0.00526 0.00453 -0.00153 0.01347 -0.00133 81 2S 0.01677 -0.00796 0.00318 0.00183 -0.00192 82 9 C 1S 0.00539 -0.00568 -0.00374 -0.01052 -0.00013 83 2S -0.00632 0.01242 0.00581 0.02568 0.00010 84 2PX -0.04539 0.03232 0.01740 0.02687 0.00109 85 2PY -0.00589 -0.00065 -0.00084 -0.01612 -0.00105 86 2PZ -0.01964 0.01502 0.00315 0.01502 -0.00026 87 3S -0.02638 0.02536 0.02311 0.04374 0.00001 88 3PX -0.00509 0.00169 0.00529 0.00085 0.00043 89 3PY -0.00605 -0.00843 0.00402 -0.02020 -0.00103 90 3PZ -0.01419 0.00784 0.00979 0.00859 0.00051 91 4XX 0.00019 -0.00234 -0.00010 -0.00128 0.00000 92 4YY 0.00041 0.00179 -0.00105 0.00096 0.00002 93 4ZZ 0.00043 -0.00010 0.00091 -0.00024 0.00001 94 4XY -0.00082 -0.00030 -0.00037 -0.00141 0.00020 95 4XZ -0.00418 0.00265 0.00156 0.00184 0.00004 96 4YZ -0.00111 0.00044 0.00019 0.00045 0.00019 97 10 H 1S 0.00703 -0.00302 0.00240 0.00219 0.00078 98 2S 0.00376 -0.01070 0.00493 -0.01816 0.00116 99 11 H 1S 0.05753 -0.00349 -0.03075 0.00152 -0.00071 100 2S 0.05641 -0.00412 -0.03882 0.00255 -0.00118 101 12 H 1S -0.06392 0.01713 0.00175 -0.00985 -0.00300 102 2S -0.05682 0.01818 -0.00305 -0.01093 -0.00465 103 13 C 1S 0.00367 0.00351 -0.00167 0.01063 0.00014 104 2S -0.01587 -0.00533 0.00777 -0.02544 -0.00021 105 2PX -0.00202 -0.01182 0.01018 -0.01574 -0.00002 106 2PY -0.01739 0.01509 -0.00490 0.00274 -0.00142 107 2PZ 0.05674 0.00183 -0.02801 0.05488 0.00026 108 3S -0.03267 -0.01322 0.01648 -0.05266 -0.00091 109 3PX -0.00128 -0.00143 0.00203 -0.00448 -0.00014 110 3PY -0.01654 0.01529 -0.00002 0.00960 -0.00101 111 3PZ 0.02780 0.00122 -0.01597 0.03003 -0.00012 112 4XX 0.00228 0.00014 -0.00076 0.00281 0.00005 113 4YY 0.00139 -0.00039 -0.00137 -0.00155 -0.00005 114 4ZZ -0.00255 0.00010 0.00190 -0.00051 0.00007 115 4XY -0.00070 0.00108 -0.00107 0.00064 -0.00003 116 4XZ -0.00021 -0.00075 0.00030 -0.00214 0.00001 117 4YZ -0.00021 -0.00007 0.00099 -0.00108 -0.00003 118 14 H 1S 0.01201 0.00478 -0.01096 0.01843 0.00037 119 2S 0.00982 0.01520 -0.01481 0.03149 0.00050 120 15 H 1S 0.01513 -0.01064 0.00083 0.00122 0.00036 121 2S 0.01419 -0.00283 0.00167 0.01613 0.00065 122 16 C 1S 0.00839 -0.00318 0.00113 0.01127 -0.00015 123 2S -0.00539 -0.00001 -0.00898 -0.02178 -0.00052 124 2PX -0.02893 0.01281 -0.02071 -0.01342 -0.00066 125 2PY 0.00562 -0.00754 0.00153 -0.00294 0.00058 126 2PZ 0.00290 -0.00237 0.03506 0.01455 0.00024 127 3S 0.01165 -0.01143 -0.01491 -0.04493 -0.00042 128 3PX -0.01327 0.00630 -0.01216 -0.00041 -0.00070 129 3PY -0.01025 -0.00392 0.00265 -0.01611 0.00007 130 3PZ -0.00815 -0.00006 0.01372 0.00451 0.00068 131 4XX 0.00165 -0.00022 0.00175 0.00164 0.00003 132 4YY -0.00237 0.00038 0.00018 -0.00209 -0.00017 133 4ZZ 0.00058 -0.00050 -0.00082 0.00075 0.00029 134 4XY -0.00115 0.00051 -0.00075 -0.00043 -0.00002 135 4XZ -0.00419 0.00208 -0.00245 -0.00392 0.00008 136 4YZ -0.00018 -0.00085 0.00186 -0.00097 0.00009 137 17 H 1S 0.02227 -0.01307 0.02351 0.01038 0.00038 138 2S 0.03300 -0.01583 0.02964 0.03483 -0.00001 139 18 H 1S -0.01807 0.00667 -0.00324 -0.01408 0.00021 140 2S -0.01877 0.01466 -0.00113 -0.00158 0.00100 141 19 O 1S -0.00455 0.00268 0.00246 0.00258 -0.00007 142 2S 0.01072 -0.00584 -0.00627 -0.00283 0.00028 143 2PX 0.03244 -0.02424 -0.01113 -0.02079 -0.00028 144 2PY 0.03311 -0.02396 -0.00973 0.01206 0.00006 145 2PZ 0.01262 0.00024 0.00280 -0.00824 -0.00002 146 3S 0.01971 -0.01758 -0.00825 -0.02366 -0.00008 147 3PX 0.02416 -0.01993 -0.00930 -0.02119 -0.00026 148 3PY 0.02708 -0.01927 -0.00640 0.00769 0.00001 149 3PZ 0.01214 0.00025 0.00105 -0.00433 -0.00004 150 4XX 0.00040 0.00060 0.00036 0.00162 0.00001 151 4YY 0.00063 -0.00033 -0.00046 0.00147 0.00002 152 4ZZ -0.00149 0.00097 0.00022 0.00038 0.00009 153 4XY 0.00155 -0.00125 -0.00061 -0.00090 -0.00006 154 4XZ -0.00052 0.00052 0.00009 0.00007 0.00000 155 4YZ 0.00026 0.00015 0.00008 0.00003 0.00004 156 20 O 1S -0.00221 0.00310 -0.00642 0.00143 0.00023 157 2S -0.00157 -0.00164 0.01457 -0.00137 -0.00044 158 2PX 0.04393 -0.02979 0.03404 0.00727 -0.00349 159 2PY 0.05515 -0.02879 0.00124 0.01493 0.00017 160 2PZ 0.07130 -0.03277 0.01418 0.02851 -0.00069 161 3S 0.01686 -0.02939 0.02592 -0.02044 -0.00067 162 3PX 0.03509 -0.02876 0.02476 -0.00027 -0.00246 163 3PY 0.03691 -0.01709 -0.00124 0.01218 0.00014 164 3PZ 0.05325 -0.02253 0.01261 0.02451 -0.00115 165 4XX -0.00013 0.00134 -0.00019 0.00130 0.00011 166 4YY -0.00358 0.00235 -0.00061 0.00019 0.00000 167 4ZZ -0.00017 0.00067 -0.00030 0.00134 -0.00002 168 4XY -0.00090 0.00078 -0.00127 0.00025 0.00017 169 4XZ 0.00119 -0.00051 -0.00004 0.00044 0.00005 170 4YZ -0.00220 0.00090 -0.00051 -0.00126 -0.00003 171 21 C 1S 0.00294 -0.00201 0.00102 -0.00008 -0.00012 172 2S -0.00679 0.00405 -0.00317 0.00239 0.00039 173 2PX -0.01867 0.00882 -0.00791 0.00163 0.00061 174 2PY -0.02007 0.01209 -0.00373 -0.00665 0.00041 175 2PZ -0.00643 -0.00182 -0.00068 -0.00950 -0.00046 176 3S -0.00698 0.00410 -0.00691 -0.00106 0.00019 177 3PX -0.00146 0.00038 -0.00359 0.00087 -0.00003 178 3PY 0.00220 -0.00048 -0.00362 0.00038 0.00019 179 3PZ 0.00814 -0.00785 0.00246 -0.00579 -0.00064 180 4XX 0.00401 -0.00227 0.00133 -0.00007 -0.00015 181 4YY 0.00021 0.00061 -0.00003 0.00091 0.00010 182 4ZZ -0.00434 0.00182 -0.00098 -0.00083 0.00005 183 4XY -0.00108 0.00060 0.00137 0.00044 -0.00007 184 4XZ 0.00090 -0.00006 0.00039 0.00059 0.00003 185 4YZ 0.00368 -0.00207 0.00065 0.00190 -0.00008 186 22 H 1S -0.01791 0.00645 -0.00456 -0.00458 0.00015 187 2S -0.03063 0.01431 -0.00635 -0.00251 0.00070 188 23 H 1S 0.01976 -0.01024 0.00642 0.00017 -0.00056 189 2S 0.03091 -0.01777 0.00905 -0.00133 -0.00104 11 12 13 14 15 11 4YY 0.00088 12 4ZZ 0.00001 0.00081 13 4XY -0.00004 -0.00014 0.00146 14 4XZ 0.00032 0.00007 -0.00026 0.00054 15 4YZ 0.00001 0.00017 -0.00040 0.00005 0.00087 16 2 C 1S 0.00122 0.00009 0.00386 0.00267 -0.00200 17 2S -0.00296 -0.00022 -0.00691 -0.00543 0.00371 18 2PX -0.00350 -0.00026 -0.00739 -0.00547 0.00626 19 2PY 0.01117 -0.00015 -0.00305 0.00522 0.00158 20 2PZ 0.00190 0.00805 0.00643 -0.00392 0.00181 21 3S -0.00265 -0.00102 -0.00935 -0.00367 0.00351 22 3PX -0.00166 0.00085 -0.00372 -0.00209 0.00301 23 3PY 0.00413 0.00082 -0.00062 0.00151 0.00103 24 3PZ 0.00098 0.00313 0.00337 -0.00186 0.00132 25 4XX -0.00030 -0.00028 0.00008 -0.00013 -0.00056 26 4YY 0.00076 -0.00007 -0.00035 0.00037 0.00019 27 4ZZ -0.00023 0.00028 0.00057 -0.00008 0.00022 28 4XY -0.00001 0.00018 0.00027 0.00013 -0.00012 29 4XZ 0.00011 0.00018 -0.00003 0.00034 -0.00039 30 4YZ -0.00003 -0.00037 -0.00013 0.00014 0.00008 31 3 C 1S -0.00069 -0.00006 -0.00166 0.00000 0.00090 32 2S 0.00138 0.00017 0.00338 0.00022 -0.00191 33 2PX 0.00279 -0.00036 0.00805 -0.00067 -0.00510 34 2PY 0.00288 0.00006 0.00495 0.00000 -0.00269 35 2PZ -0.00157 0.00001 -0.00525 0.00070 0.00069 36 3S 0.00085 0.00012 0.00554 -0.00041 -0.00288 37 3PX 0.00052 -0.00002 0.00390 -0.00048 -0.00265 38 3PY 0.00067 0.00001 0.00265 -0.00044 -0.00133 39 3PZ -0.00027 -0.00050 -0.00240 0.00070 0.00079 40 4XX 0.00021 -0.00002 -0.00010 0.00001 -0.00034 41 4YY -0.00008 -0.00014 -0.00019 0.00005 0.00010 42 4ZZ -0.00003 0.00009 0.00004 0.00000 0.00037 43 4XY 0.00027 -0.00018 0.00022 0.00004 -0.00023 44 4XZ -0.00020 0.00003 -0.00034 0.00002 -0.00014 45 4YZ -0.00015 0.00014 -0.00025 -0.00005 -0.00008 46 4 C 1S -0.00601 0.00258 0.00026 -0.00067 -0.00016 47 2S 0.01075 -0.00559 0.00001 0.00160 -0.00003 48 2PX -0.00072 0.00049 -0.01445 0.00060 -0.00013 49 2PY 0.00494 -0.00813 0.00082 0.00262 -0.00038 50 2PZ 0.00058 -0.00123 -0.00011 0.00022 -0.01450 51 3S 0.01049 -0.00399 -0.00246 0.00289 0.00142 52 3PX 0.00007 -0.00009 -0.00537 0.00035 -0.00253 53 3PY 0.00168 -0.00227 -0.00119 0.00158 0.00031 54 3PZ 0.00009 -0.00099 -0.00262 0.00046 -0.00902 55 4XX -0.00016 0.00033 0.00001 -0.00003 0.00002 56 4YY -0.00007 -0.00037 -0.00006 -0.00016 0.00002 57 4ZZ -0.00037 0.00035 0.00001 -0.00004 -0.00004 58 4XY 0.00006 -0.00001 0.00091 -0.00005 -0.00074 59 4XZ -0.00016 -0.00004 0.00005 0.00003 0.00002 60 4YZ -0.00002 0.00004 -0.00074 -0.00002 -0.00017 61 5 H 1S -0.00243 -0.00321 0.01271 -0.00626 -0.00649 62 2S -0.00209 -0.00026 0.01187 -0.00422 -0.00597 63 6 H 1S 0.00145 0.00116 -0.00832 -0.00015 0.00416 64 2S -0.00152 0.00184 -0.00860 -0.00061 0.00421 65 7 C 1S 0.00022 -0.00023 -0.00002 -0.00049 0.00119 66 2S -0.00083 -0.00033 0.00018 0.00157 -0.00256 67 2PX -0.00306 -0.00303 -0.00041 0.00165 -0.00365 68 2PY -0.00071 -0.00006 0.00017 0.00004 -0.00251 69 2PZ -0.00058 -0.00230 0.00035 -0.00001 -0.00257 70 3S -0.00180 0.00058 0.00105 0.00107 -0.00412 71 3PX -0.00114 -0.00098 0.00004 0.00105 -0.00065 72 3PY 0.00036 -0.00040 -0.00008 0.00060 -0.00207 73 3PZ -0.00045 -0.00031 0.00123 -0.00041 -0.00165 74 4XX -0.00023 -0.00019 -0.00025 -0.00019 0.00020 75 4YY 0.00029 -0.00004 -0.00007 0.00014 0.00000 76 4ZZ 0.00000 0.00031 0.00019 -0.00013 -0.00004 77 4XY 0.00010 -0.00009 -0.00012 0.00011 -0.00010 78 4XZ -0.00019 -0.00008 0.00001 -0.00002 -0.00023 79 4YZ 0.00011 -0.00006 -0.00002 0.00000 0.00003 80 8 H 1S -0.00024 0.00179 0.00041 0.00013 -0.00001 81 2S -0.00024 0.00247 0.00143 -0.00097 0.00124 82 9 C 1S -0.00005 -0.00009 0.00035 -0.00029 0.00006 83 2S 0.00029 0.00029 -0.00105 0.00037 -0.00002 84 2PX -0.00027 -0.00005 -0.00055 0.00065 0.00012 85 2PY 0.00149 -0.00034 0.00112 0.00099 0.00099 86 2PZ 0.00030 -0.00003 -0.00045 -0.00002 0.00067 87 3S 0.00145 -0.00047 -0.00361 0.00168 -0.00118 88 3PX -0.00008 0.00006 0.00050 0.00015 0.00057 89 3PY 0.00143 -0.00020 0.00084 0.00073 0.00109 90 3PZ -0.00016 0.00003 -0.00131 0.00020 0.00013 91 4XX 0.00009 -0.00002 0.00042 -0.00009 0.00000 92 4YY -0.00004 -0.00003 -0.00016 0.00008 -0.00003 93 4ZZ -0.00008 0.00005 -0.00020 -0.00003 -0.00006 94 4XY -0.00006 -0.00007 0.00012 0.00001 -0.00014 95 4XZ -0.00002 0.00000 -0.00013 0.00004 -0.00002 96 4YZ -0.00004 -0.00006 0.00005 0.00000 -0.00017 97 10 H 1S -0.00054 0.00009 -0.00067 -0.00002 -0.00092 98 2S -0.00083 0.00017 -0.00035 -0.00014 -0.00034 99 11 H 1S -0.00103 -0.00037 -0.00167 0.00023 0.00093 100 2S -0.00095 -0.00067 -0.00210 0.00028 0.00125 101 12 H 1S 0.00670 -0.00057 -0.00499 0.00188 0.00258 102 2S 0.00698 -0.00099 -0.00307 0.00313 0.00152 103 13 C 1S -0.00015 -0.00040 -0.00001 -0.00006 -0.00026 104 2S 0.00033 0.00070 -0.00031 0.00022 0.00086 105 2PX -0.00053 0.00075 -0.00049 -0.00027 0.00047 106 2PY 0.00132 0.00016 -0.00034 0.00073 -0.00114 107 2PZ 0.00036 -0.00095 0.00106 -0.00001 -0.00028 108 3S 0.00145 0.00117 -0.00030 0.00059 0.00251 109 3PX -0.00009 0.00018 -0.00010 0.00004 -0.00025 110 3PY 0.00154 -0.00024 -0.00036 0.00089 -0.00138 111 3PZ 0.00037 -0.00058 0.00103 -0.00013 -0.00017 112 4XX 0.00002 -0.00007 0.00004 -0.00001 -0.00006 113 4YY -0.00007 0.00004 -0.00005 -0.00002 0.00013 114 4ZZ 0.00001 -0.00001 0.00007 0.00001 -0.00007 115 4XY -0.00001 0.00004 0.00002 0.00001 -0.00001 116 4XZ -0.00010 0.00006 -0.00020 0.00000 0.00029 117 4YZ 0.00006 -0.00016 -0.00025 0.00021 -0.00003 118 14 H 1S 0.00027 -0.00022 0.00120 -0.00016 -0.00044 119 2S 0.00025 -0.00027 0.00191 -0.00022 -0.00219 120 15 H 1S -0.00043 0.00040 -0.00003 -0.00044 0.00102 121 2S -0.00072 0.00031 -0.00055 -0.00062 0.00046 122 16 C 1S 0.00034 -0.00141 -0.00071 0.00061 -0.00069 123 2S -0.00114 0.00253 0.00161 -0.00154 0.00117 124 2PX -0.00128 0.00289 0.00094 -0.00039 0.00093 125 2PY -0.00073 0.00080 0.00169 -0.00115 0.00115 126 2PZ 0.00250 -0.00639 -0.00387 0.00691 -0.00302 127 3S -0.00226 0.00336 0.00309 -0.00193 0.00231 128 3PX -0.00046 0.00130 -0.00006 0.00002 0.00043 129 3PY 0.00015 0.00044 0.00167 -0.00031 0.00077 130 3PZ 0.00108 -0.00365 -0.00265 0.00331 -0.00139 131 4XX 0.00004 -0.00023 -0.00010 0.00020 -0.00014 132 4YY 0.00028 -0.00002 -0.00003 0.00016 0.00007 133 4ZZ -0.00026 0.00012 -0.00002 -0.00030 0.00009 134 4XY -0.00004 0.00010 0.00004 -0.00002 0.00007 135 4XZ 0.00005 0.00009 0.00032 0.00017 -0.00006 136 4YZ -0.00014 -0.00014 -0.00002 0.00015 -0.00013 137 17 H 1S 0.00035 -0.00225 -0.00134 0.00097 -0.00062 138 2S 0.00021 -0.00237 -0.00304 0.00083 -0.00079 139 18 H 1S -0.00052 0.00024 0.00058 0.00149 -0.00026 140 2S -0.00034 -0.00045 0.00055 0.00172 -0.00157 141 19 O 1S -0.00007 0.00004 -0.00036 0.00004 -0.00003 142 2S 0.00006 -0.00009 0.00070 -0.00009 -0.00015 143 2PX 0.00029 0.00035 0.00165 -0.00070 -0.00064 144 2PY -0.00041 -0.00023 0.00008 -0.00050 0.00003 145 2PZ -0.00012 0.00010 -0.00022 0.00028 -0.00060 146 3S 0.00036 0.00008 0.00299 -0.00029 0.00101 147 3PX 0.00019 0.00019 0.00179 -0.00054 -0.00016 148 3PY -0.00036 -0.00009 0.00024 -0.00050 0.00015 149 3PZ -0.00004 0.00010 -0.00025 0.00017 -0.00071 150 4XX -0.00002 0.00002 -0.00012 -0.00001 -0.00005 151 4YY -0.00003 -0.00001 -0.00007 0.00000 -0.00007 152 4ZZ -0.00005 -0.00001 -0.00007 0.00002 -0.00011 153 4XY 0.00006 0.00001 0.00009 -0.00002 0.00001 154 4XZ 0.00000 0.00000 -0.00001 0.00001 -0.00001 155 4YZ -0.00003 0.00000 -0.00001 0.00000 -0.00006 156 20 O 1S 0.00011 0.00011 0.00015 0.00008 -0.00035 157 2S -0.00010 0.00019 -0.00030 -0.00025 0.00056 158 2PX 0.00128 0.00175 -0.00039 -0.00157 0.00235 159 2PY -0.00049 -0.00080 0.00003 -0.00030 0.00055 160 2PZ 0.00063 0.00126 -0.00039 -0.00023 0.00099 161 3S -0.00047 -0.00071 -0.00105 0.00000 0.00266 162 3PX 0.00078 0.00100 -0.00048 -0.00090 0.00222 163 3PY -0.00037 -0.00044 0.00009 -0.00023 0.00028 164 3PZ 0.00068 0.00118 -0.00040 -0.00033 0.00080 165 4XX 0.00001 0.00002 0.00005 0.00001 -0.00018 166 4YY 0.00004 0.00006 -0.00002 0.00000 -0.00009 167 4ZZ -0.00003 0.00008 0.00001 -0.00005 -0.00003 168 4XY -0.00007 -0.00007 0.00002 0.00004 -0.00012 169 4XZ 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 170 4YZ 0.00001 -0.00005 0.00001 0.00001 0.00001 171 21 C 1S -0.00002 -0.00014 0.00006 -0.00009 0.00013 172 2S -0.00017 0.00022 -0.00016 0.00007 -0.00040 173 2PX -0.00036 0.00006 -0.00018 0.00032 -0.00049 174 2PY 0.00032 0.00037 0.00060 0.00040 -0.00057 175 2PZ 0.00010 0.00008 0.00028 -0.00012 0.00054 176 3S -0.00016 0.00015 -0.00005 0.00020 -0.00029 177 3PX 0.00001 -0.00008 -0.00008 0.00016 -0.00014 178 3PY 0.00008 0.00008 0.00047 0.00010 -0.00026 179 3PZ 0.00017 0.00041 0.00022 -0.00024 0.00057 180 4XX 0.00008 0.00009 0.00004 -0.00009 0.00006 181 4YY -0.00004 -0.00002 -0.00004 0.00007 -0.00004 182 4ZZ -0.00003 -0.00005 0.00001 0.00001 -0.00003 183 4XY 0.00004 0.00007 -0.00007 0.00000 0.00008 184 4XZ -0.00002 -0.00001 -0.00001 0.00000 -0.00002 185 4YZ 0.00001 0.00002 -0.00004 -0.00005 0.00011 186 22 H 1S -0.00010 -0.00016 0.00007 0.00008 -0.00005 187 2S -0.00022 -0.00071 -0.00003 0.00028 -0.00037 188 23 H 1S 0.00032 0.00024 0.00012 -0.00035 0.00030 189 2S 0.00053 0.00034 0.00022 -0.00047 0.00064 16 17 18 19 20 16 2 C 1S 2.05302 17 2S -0.05098 0.30961 18 2PX 0.00174 -0.00240 0.38956 19 2PY -0.00479 0.00152 0.00081 0.41078 20 2PZ 0.00053 0.00560 -0.00211 -0.00224 0.38513 21 3S -0.22033 0.29752 -0.02906 -0.00405 -0.03914 22 3PX 0.00086 0.00287 0.15939 0.00329 0.00384 23 3PY 0.02008 -0.00340 0.01136 0.15884 0.02148 24 3PZ 0.00294 -0.00336 0.01464 -0.00040 0.17057 25 4XX -0.01384 -0.00697 0.00129 -0.00956 -0.00981 26 4YY -0.01739 0.00095 0.00098 0.02307 0.00003 27 4ZZ -0.01367 -0.00693 -0.00189 -0.00955 0.00992 28 4XY -0.00011 0.00017 -0.01161 0.00131 0.00047 29 4XZ 0.00002 -0.00014 -0.01384 0.00038 -0.00124 30 4YZ -0.00001 -0.00024 0.00075 -0.00173 -0.01102 31 3 C 1S -0.00528 0.00597 0.00157 -0.00885 0.00014 32 2S 0.00597 -0.02370 -0.00020 0.02927 -0.00562 33 2PX 0.00157 -0.00020 -0.04579 0.00215 0.00330 34 2PY 0.00885 -0.02927 -0.00215 0.02687 -0.00119 35 2PZ 0.00014 -0.00562 0.00330 0.00119 -0.04949 36 3S 0.03117 -0.01934 -0.02339 0.01288 0.02432 37 3PX 0.00012 -0.00012 -0.03203 0.00062 -0.00516 38 3PY 0.01189 -0.00134 -0.01694 -0.02341 0.01888 39 3PZ 0.00150 -0.00493 0.00700 0.00277 -0.02895 40 4XX -0.00025 -0.00065 -0.00009 0.00168 -0.00019 41 4YY -0.00120 0.00102 0.00013 -0.00181 -0.00021 42 4ZZ -0.00049 -0.00057 0.00052 0.00151 0.00001 43 4XY 0.00018 -0.00033 -0.00202 0.00014 0.00011 44 4XZ -0.00010 0.00010 0.00058 -0.00016 -0.00100 45 4YZ -0.00016 0.00014 0.00034 -0.00004 -0.00171 46 4 C 1S -0.00328 0.00884 0.00935 -0.01232 -0.00516 47 2S 0.00743 -0.01853 -0.02750 0.02714 0.01529 48 2PX -0.00506 0.01248 0.00600 -0.00748 -0.02607 49 2PY 0.01005 -0.03047 -0.03378 0.03467 0.01584 50 2PZ 0.00229 -0.00782 -0.02076 0.00318 -0.02925 51 3S -0.00340 -0.02546 0.01041 0.09581 -0.01375 52 3PX 0.00480 0.00531 -0.02062 -0.00862 -0.00415 53 3PY 0.00154 -0.01621 0.00043 0.04641 -0.01241 54 3PZ -0.00267 -0.00364 -0.00742 0.00385 -0.04001 55 4XX -0.00006 0.00010 0.00061 -0.00021 -0.00022 56 4YY -0.00069 0.00138 0.00279 -0.00288 -0.00157 57 4ZZ -0.00006 0.00017 -0.00037 -0.00006 0.00001 58 4XY 0.00166 -0.00338 -0.00805 0.00495 0.00525 59 4XZ 0.00000 0.00022 -0.00067 0.00000 0.00070 60 4YZ -0.00090 0.00191 0.00510 -0.00269 -0.00069 61 5 H 1S 0.01153 -0.02361 -0.04767 -0.00025 0.02426 62 2S 0.01520 -0.02314 -0.08514 -0.00752 0.04789 63 6 H 1S -0.00742 0.01688 0.03258 -0.01824 -0.01784 64 2S -0.01145 0.02095 0.06226 -0.03192 -0.03801 65 7 C 1S 0.01024 -0.02009 0.05362 0.02237 0.02904 66 2S -0.02111 0.03068 -0.11408 -0.04276 -0.06655 67 2PX -0.04498 0.08939 -0.18312 -0.08836 -0.12836 68 2PY -0.02026 0.04303 -0.10346 -0.02777 -0.05760 69 2PZ -0.03710 0.07391 -0.15681 -0.05676 -0.08310 70 3S 0.01901 0.01533 -0.11847 -0.07242 -0.02482 71 3PX 0.00046 0.00969 -0.05463 -0.03284 -0.06168 72 3PY -0.00603 0.00739 -0.04708 0.00814 -0.03754 73 3PZ -0.00139 0.02341 -0.06787 -0.02491 -0.01505 74 4XX -0.00364 0.00639 0.00358 -0.00503 -0.00845 75 4YY 0.00106 -0.00310 0.00380 0.01019 0.00227 76 4ZZ 0.00054 -0.00136 0.00075 -0.00087 0.01064 77 4XY -0.00298 0.00535 -0.00620 0.00490 -0.00476 78 4XZ -0.00473 0.00874 -0.01161 -0.00543 -0.00046 79 4YZ -0.00183 0.00328 -0.00347 0.00328 -0.00086 80 8 H 1S 0.01135 -0.02359 0.02778 0.00189 0.03539 81 2S 0.01649 -0.02755 0.05157 0.00205 0.07632 82 9 C 1S -0.00238 0.00631 -0.00740 -0.01000 -0.00175 83 2S 0.00640 -0.01146 0.02171 0.01952 0.01103 84 2PX 0.00199 -0.00994 0.00635 0.00660 0.00418 85 2PY 0.01027 -0.02746 0.03211 0.03839 0.02273 86 2PZ 0.00352 -0.01014 0.01751 0.00662 0.00638 87 3S -0.00412 -0.02630 0.02820 0.08007 -0.03245 88 3PX 0.00008 -0.00475 0.00217 0.00338 0.00959 89 3PY 0.00453 -0.01911 0.02202 0.04771 0.00644 90 3PZ -0.00269 -0.00686 0.00805 0.00448 -0.01932 91 4XX -0.00029 0.00023 -0.00063 -0.00026 0.00036 92 4YY -0.00040 0.00039 -0.00089 -0.00089 -0.00093 93 4ZZ -0.00016 0.00041 0.00006 -0.00015 -0.00068 94 4XY -0.00091 0.00179 -0.00519 -0.00369 -0.00338 95 4XZ 0.00020 -0.00108 0.00088 0.00075 -0.00019 96 4YZ -0.00101 0.00190 -0.00521 -0.00246 -0.00303 97 10 H 1S -0.00372 0.01040 -0.01865 -0.00922 -0.01492 98 2S -0.00583 0.01237 -0.02702 -0.01838 -0.02504 99 11 H 1S -0.00260 0.00916 -0.00055 -0.00785 0.00095 100 2S -0.00319 0.01547 -0.00351 -0.02259 0.00717 101 12 H 1S -0.05609 0.10545 0.00615 0.27037 -0.00560 102 2S -0.01378 0.02461 0.01039 0.24018 -0.01040 103 13 C 1S -0.00213 0.00469 -0.00148 -0.00942 0.00506 104 2S 0.00465 -0.01036 0.00354 0.01852 -0.01621 105 2PX -0.00006 -0.00039 -0.00076 0.00050 0.00011 106 2PY 0.00872 -0.02521 0.00269 0.03599 -0.03447 107 2PZ -0.00357 0.01853 -0.00311 -0.00997 0.02011 108 3S -0.00316 -0.01531 0.01059 0.07190 -0.01790 109 3PX -0.00014 -0.00095 -0.00808 0.00132 -0.00099 110 3PY 0.00489 -0.01712 0.00121 0.04884 -0.02825 111 3PZ 0.00048 0.01076 -0.00098 -0.00727 0.01770 112 4XX -0.00040 0.00114 -0.00029 -0.00053 0.00062 113 4YY -0.00056 0.00070 -0.00016 -0.00142 0.00162 114 4ZZ 0.00004 -0.00092 0.00019 0.00081 -0.00149 115 4XY -0.00003 0.00011 0.00004 -0.00029 0.00046 116 4XZ -0.00009 0.00024 0.00073 -0.00012 0.00051 117 4YZ 0.00133 -0.00308 0.00070 0.00425 -0.00859 118 14 H 1S -0.00239 0.00977 -0.00445 -0.00824 0.01572 119 2S -0.00391 0.01187 -0.01815 -0.01598 0.02059 120 15 H 1S -0.00287 0.01063 0.00147 -0.00839 0.01857 121 2S -0.00446 0.01308 0.00368 -0.01817 0.02417 122 16 C 1S 0.01012 -0.01684 0.00444 0.02244 -0.05650 123 2S -0.01894 0.02796 -0.00997 -0.04261 0.11405 124 2PX -0.00257 0.00646 0.00828 -0.00576 0.01932 125 2PY -0.01807 0.03919 -0.00902 -0.02612 0.10246 126 2PZ 0.05795 -0.12443 0.02037 0.10189 -0.28239 127 3S 0.01394 0.00921 -0.01707 -0.07638 0.13172 128 3PX 0.00003 0.00120 0.00663 -0.00188 0.01082 129 3PY -0.00620 0.01201 -0.01039 0.00043 0.04926 130 3PZ 0.00650 -0.03462 -0.00018 0.04347 -0.14951 131 4XX 0.00211 -0.00482 0.00185 0.00119 -0.00734 132 4YY 0.00099 -0.00257 0.00041 0.00939 -0.00378 133 4ZZ -0.00507 0.00991 -0.00191 -0.00724 0.00546 134 4XY -0.00024 0.00038 0.00142 0.00041 0.00075 135 4XZ 0.00058 -0.00112 -0.01081 0.00071 -0.00133 136 4YZ 0.00352 -0.00668 0.00074 -0.00495 -0.00862 137 17 H 1S 0.00688 -0.01983 0.01691 0.00046 -0.02874 138 2S 0.01274 -0.02778 0.05548 0.00578 -0.05085 139 18 H 1S 0.00784 -0.02083 -0.01371 0.00095 -0.03021 140 2S 0.01103 -0.02469 -0.03168 0.00315 -0.05949 141 19 O 1S -0.00022 -0.00072 0.00075 0.00064 -0.00149 142 2S -0.00067 0.00267 -0.00542 -0.00318 -0.00102 143 2PX -0.00124 0.00965 -0.01137 -0.00835 -0.00301 144 2PY -0.00127 0.00629 -0.00720 -0.00980 -0.00510 145 2PZ 0.00288 -0.00309 0.00683 0.00819 0.00370 146 3S 0.00554 -0.00206 0.00432 -0.00248 0.02785 147 3PX 0.00002 0.00787 -0.01029 -0.00859 0.00453 148 3PY -0.00023 0.00471 -0.00198 -0.00993 -0.00077 149 3PZ 0.00202 -0.00094 0.00362 0.00675 0.00219 150 4XX 0.00006 -0.00003 0.00011 -0.00047 -0.00057 151 4YY -0.00039 0.00048 -0.00091 -0.00040 -0.00150 152 4ZZ -0.00063 0.00064 -0.00220 -0.00101 -0.00190 153 4XY 0.00037 -0.00034 0.00084 0.00087 0.00090 154 4XZ 0.00008 -0.00016 0.00018 0.00024 0.00024 155 4YZ -0.00009 0.00037 -0.00078 -0.00053 -0.00052 156 20 O 1S -0.00203 0.00616 -0.01185 0.00080 0.00126 157 2S 0.00429 -0.01161 0.02483 -0.00259 -0.00003 158 2PX 0.01888 -0.03388 0.07593 0.01342 0.01500 159 2PY 0.00487 -0.01135 0.01303 -0.00477 0.01074 160 2PZ 0.01754 -0.02288 0.04765 0.01895 0.02326 161 3S 0.00656 -0.02607 0.06857 -0.00153 -0.02385 162 3PX 0.01342 -0.02770 0.06533 0.00956 0.00435 163 3PY 0.00391 -0.00751 0.00802 -0.00476 0.01457 164 3PZ 0.01572 -0.02260 0.04741 0.02044 0.02715 165 4XX -0.00087 0.00152 -0.00648 -0.00171 -0.00164 166 4YY -0.00059 0.00149 -0.00095 0.00124 0.00029 167 4ZZ 0.00030 0.00004 0.00123 0.00017 0.00328 168 4XY -0.00077 0.00184 -0.00410 -0.00094 -0.00072 169 4XZ -0.00011 0.00076 -0.00110 -0.00026 -0.00010 170 4YZ -0.00038 0.00040 -0.00050 0.00042 0.00005 171 21 C 1S 0.00100 -0.00200 0.00442 0.00068 0.00209 172 2S -0.00221 0.00672 -0.01220 -0.00320 -0.00577 173 2PX -0.00277 0.00753 -0.01169 -0.00241 -0.00720 174 2PY -0.00136 0.00428 -0.01315 0.00408 0.00095 175 2PZ 0.00172 -0.00539 0.01087 0.00327 0.00648 176 3S -0.00413 0.00690 -0.02200 -0.00687 -0.00336 177 3PX -0.00130 0.00119 -0.00258 -0.00046 -0.00263 178 3PY -0.00029 0.00057 -0.00767 -0.00040 0.00305 179 3PZ 0.00345 -0.00713 0.01860 0.00516 0.01014 180 4XX 0.00092 -0.00128 0.00319 0.00066 0.00112 181 4YY 0.00025 -0.00027 -0.00019 0.00018 0.00031 182 4ZZ -0.00081 0.00119 -0.00249 -0.00090 -0.00086 183 4XY 0.00057 -0.00104 0.00284 0.00085 0.00067 184 4XZ 0.00011 -0.00015 -0.00023 -0.00037 0.00016 185 4YZ 0.00081 -0.00133 0.00278 0.00045 0.00110 186 22 H 1S -0.00264 0.00342 -0.00733 -0.00241 -0.00378 187 2S -0.00628 0.00861 -0.01903 -0.00557 -0.01303 188 23 H 1S 0.00320 -0.00506 0.01154 0.00225 0.00446 189 2S 0.00611 -0.01072 0.02669 0.00646 0.00899 21 22 23 24 25 21 3S 0.37838 22 3PX -0.01017 0.07328 23 3PY -0.04099 0.00761 0.08222 24 3PZ -0.03786 0.00692 0.01547 0.08420 25 4XX -0.00643 0.00040 -0.00322 -0.00395 0.00139 26 4YY 0.00360 0.00041 0.00798 0.00020 -0.00065 27 4ZZ -0.00764 -0.00070 -0.00270 0.00421 -0.00002 28 4XY 0.00085 -0.00396 0.00024 -0.00011 -0.00011 29 4XZ 0.00048 -0.00485 -0.00012 -0.00110 0.00009 30 4YZ 0.00092 0.00000 -0.00147 -0.00384 0.00028 31 3 C 1S 0.03117 0.00012 -0.01189 0.00150 -0.00025 32 2S -0.01934 -0.00012 0.00134 -0.00493 -0.00065 33 2PX -0.02339 -0.03203 0.01694 0.00700 -0.00009 34 2PY -0.01288 -0.00062 -0.02342 -0.00277 -0.00168 35 2PZ 0.02432 -0.00516 -0.01888 -0.02895 -0.00019 36 3S -0.01562 -0.00974 -0.01100 0.00487 -0.00139 37 3PX -0.00974 -0.01998 0.00698 -0.00090 0.00051 38 3PY 0.01100 -0.00698 -0.02661 0.00653 -0.00104 39 3PZ 0.00487 -0.00090 -0.00653 -0.01160 -0.00044 40 4XX -0.00139 0.00051 0.00104 -0.00044 0.00030 41 4YY 0.00013 -0.00013 0.00047 0.00022 -0.00003 42 4ZZ -0.00035 -0.00012 0.00061 0.00022 -0.00018 43 4XY -0.00063 -0.00198 0.00035 0.00003 0.00005 44 4XZ 0.00131 -0.00002 -0.00063 -0.00098 0.00021 45 4YZ 0.00103 0.00014 -0.00024 -0.00191 0.00006 46 4 C 1S 0.00350 0.00733 -0.00281 -0.00442 0.00054 47 2S -0.01297 -0.01678 0.00901 0.00999 -0.00120 48 2PX 0.04541 0.01629 -0.00697 -0.02697 0.00488 49 2PY -0.02082 -0.03583 -0.00127 0.01667 -0.00160 50 2PZ -0.00425 -0.01672 -0.00747 -0.01880 0.00796 51 3S -0.02000 0.00417 0.03608 -0.00107 -0.00189 52 3PX 0.01882 -0.00575 -0.00707 -0.00997 0.00280 53 3PY -0.00445 -0.00586 0.00692 -0.00466 -0.00083 54 3PZ 0.00598 -0.00485 -0.00502 -0.02352 0.00623 55 4XX 0.00019 0.00139 -0.00028 -0.00041 0.00001 56 4YY 0.00085 0.00052 -0.00067 -0.00027 0.00021 57 4ZZ 0.00012 -0.00002 -0.00001 -0.00050 -0.00002 58 4XY -0.00554 -0.00390 0.00265 0.00240 0.00010 59 4XZ -0.00041 -0.00048 0.00044 0.00070 0.00001 60 4YZ 0.00288 0.00265 -0.00133 -0.00079 0.00034 61 5 H 1S -0.04966 -0.02254 0.00605 0.01017 0.00463 62 2S -0.04539 -0.03500 0.00409 0.01862 0.00244 63 6 H 1S 0.03415 0.02743 -0.00583 -0.01561 0.00071 64 2S 0.04065 0.03878 -0.01541 -0.02428 0.00142 65 7 C 1S 0.00639 0.00509 0.00310 0.00884 -0.00317 66 2S 0.01244 -0.02568 -0.01528 -0.02323 0.00578 67 2PX 0.09416 -0.08169 -0.04108 -0.05837 -0.00090 68 2PY 0.03998 -0.05125 -0.00884 -0.04554 0.00450 69 2PZ 0.11468 -0.06656 -0.03991 -0.04220 0.00537 70 3S -0.02575 -0.01992 -0.00961 -0.00274 0.00594 71 3PX -0.01108 -0.02162 -0.00474 -0.02076 0.00149 72 3PY 0.01134 -0.02588 -0.00222 -0.02535 0.00190 73 3PZ 0.02301 -0.02624 -0.00795 -0.00799 0.00224 74 4XX 0.01624 0.00095 -0.00595 -0.00585 0.00029 75 4YY -0.00383 0.00108 0.00386 0.00211 -0.00043 76 4ZZ -0.00984 0.00051 0.00375 0.00530 -0.00010 77 4XY 0.00495 -0.00192 0.00288 -0.00308 -0.00026 78 4XZ 0.01340 -0.00509 -0.00449 -0.00153 -0.00048 79 4YZ 0.00372 -0.00266 0.00127 0.00011 0.00000 80 8 H 1S -0.07305 0.02040 0.02073 0.01842 0.00004 81 2S -0.08659 0.02620 0.02718 0.03750 -0.00147 82 9 C 1S 0.00231 -0.00347 -0.00225 -0.00298 -0.00021 83 2S -0.01533 0.01150 0.00949 0.00837 0.00012 84 2PX 0.00754 0.01144 -0.01434 0.00808 -0.00008 85 2PY -0.04314 0.02548 0.01141 0.03356 -0.00321 86 2PZ -0.01993 0.02759 -0.00951 0.00084 -0.00018 87 3S -0.01390 0.00703 0.02114 -0.00869 0.00126 88 3PX -0.00920 0.00133 0.00218 0.00906 -0.00056 89 3PY -0.02659 0.00967 0.01495 0.01358 -0.00268 90 3PZ -0.00878 0.01256 -0.00272 -0.00975 0.00127 91 4XX -0.00081 -0.00061 -0.00042 -0.00082 -0.00011 92 4YY 0.00016 0.00088 -0.00021 0.00074 0.00014 93 4ZZ 0.00103 -0.00112 0.00050 -0.00085 0.00007 94 4XY 0.00207 -0.00235 -0.00197 -0.00145 -0.00002 95 4XZ 0.00209 0.00072 -0.00216 -0.00011 0.00002 96 4YZ 0.00391 -0.00295 -0.00154 -0.00177 0.00020 97 10 H 1S 0.02114 -0.02171 0.00347 -0.01052 0.00128 98 2S 0.02086 -0.02242 -0.00042 -0.01569 0.00122 99 11 H 1S -0.00022 -0.00107 0.01398 0.00188 0.00036 100 2S 0.01088 -0.00228 0.00501 0.00617 -0.00030 101 12 H 1S 0.10705 0.00530 0.09927 -0.00378 -0.00892 102 2S 0.03219 0.00444 0.08312 -0.00321 -0.00724 103 13 C 1S 0.00531 -0.00032 -0.00550 0.00372 0.00062 104 2S -0.00622 -0.00056 0.00892 -0.00950 -0.00137 105 2PX 0.00389 -0.01604 -0.00072 -0.00429 -0.00078 106 2PY -0.02350 0.00447 0.01229 -0.03368 -0.00214 107 2PZ -0.01351 0.00113 0.02858 0.02332 0.00283 108 3S -0.01041 0.00190 0.02970 -0.01136 -0.00294 109 3PX 0.00356 -0.01089 -0.00078 -0.00297 -0.00017 110 3PY -0.01283 0.00239 0.01602 -0.02068 -0.00097 111 3PZ -0.00764 0.00082 0.01102 0.01620 0.00097 112 4XX 0.00001 -0.00001 0.00105 0.00138 0.00022 113 4YY 0.00026 0.00008 -0.00025 -0.00021 -0.00021 114 4ZZ 0.00021 0.00000 -0.00109 -0.00064 0.00004 115 4XY -0.00037 0.00093 0.00000 0.00051 0.00001 116 4XZ 0.00059 0.00016 -0.00013 0.00005 -0.00010 117 4YZ -0.00178 0.00015 0.00073 -0.00419 0.00013 118 14 H 1S -0.00128 0.00594 0.00743 0.01668 0.00118 119 2S 0.00481 -0.00041 0.00201 0.01736 0.00161 120 15 H 1S 0.00359 -0.00743 0.00738 0.01370 0.00034 121 2S 0.00869 -0.00381 0.00013 0.01439 0.00089 122 16 C 1S -0.00154 0.00097 0.00992 -0.01140 0.00217 123 2S 0.00836 -0.00150 -0.01700 0.03224 -0.00521 124 2PX -0.00511 0.01574 0.00183 0.01408 -0.00163 125 2PY 0.02468 -0.00436 -0.01202 0.05589 -0.00080 126 2PZ -0.10026 0.00525 0.02272 -0.12381 0.00813 127 3S -0.02290 -0.00299 -0.01732 0.03950 -0.00479 128 3PX -0.00493 0.00781 0.00117 0.00768 -0.00076 129 3PY 0.01337 -0.00459 -0.00613 0.02472 -0.00152 130 3PZ 0.00042 -0.00194 -0.00293 -0.06953 0.00315 131 4XX -0.00480 0.00057 -0.00004 -0.00297 0.00042 132 4YY -0.00180 0.00012 0.00368 -0.00170 -0.00022 133 4ZZ 0.00954 -0.00058 -0.00264 0.00262 -0.00009 134 4XY -0.00007 0.00156 0.00030 0.00069 -0.00008 135 4XZ -0.00113 -0.00377 0.00019 -0.00062 -0.00008 136 4YZ -0.00490 0.00008 -0.00346 -0.00433 0.00036 137 17 H 1S -0.01809 -0.00084 -0.00728 -0.01906 0.00173 138 2S -0.03700 0.01362 0.00096 -0.01976 0.00364 139 18 H 1S -0.02661 0.00099 -0.00530 -0.01489 0.00032 140 2S -0.02601 -0.00694 -0.00404 -0.02413 0.00230 141 19 O 1S 0.00874 -0.00107 -0.00286 -0.00217 0.00047 142 2S -0.01798 0.00051 0.00529 0.00080 -0.00084 143 2PX -0.01632 -0.00529 0.01816 -0.00942 0.00013 144 2PY -0.01151 -0.01863 0.00215 -0.01402 0.00032 145 2PZ -0.01848 0.00491 0.01794 0.01234 -0.00062 146 3S -0.04312 0.00503 0.01233 0.02557 -0.00318 147 3PX -0.00841 -0.00586 0.01122 -0.00238 -0.00051 148 3PY -0.01166 -0.01248 0.00207 -0.00715 0.00029 149 3PZ -0.01353 0.00170 0.01501 0.00816 -0.00036 150 4XX -0.00092 0.00019 0.00018 -0.00034 0.00017 151 4YY 0.00052 -0.00087 -0.00001 -0.00185 0.00010 152 4ZZ 0.00329 -0.00131 -0.00143 -0.00130 0.00010 153 4XY -0.00170 0.00045 0.00112 0.00031 -0.00008 154 4XZ -0.00036 0.00051 0.00010 0.00020 -0.00002 155 4YZ -0.00028 -0.00028 0.00033 -0.00009 0.00002 156 20 O 1S -0.00403 0.00321 0.00832 -0.00402 -0.00104 157 2S 0.01461 -0.00573 -0.01962 0.00778 0.00235 158 2PX -0.12507 0.04438 0.04531 0.02490 0.01076 159 2PY -0.04996 -0.02773 -0.00738 0.03227 -0.00123 160 2PZ -0.21442 0.01859 0.09370 0.05238 0.00197 161 3S 0.00236 0.00009 -0.02555 0.00991 0.00142 162 3PX -0.09738 0.03412 0.03515 0.01629 0.00644 163 3PY -0.03501 -0.01828 -0.00403 0.02435 -0.00127 164 3PZ -0.16078 0.01916 0.06945 0.04285 0.00192 165 4XX -0.00115 -0.00230 0.00021 -0.00027 0.00046 166 4YY 0.00435 0.00155 0.00065 -0.00204 -0.00005 167 4ZZ -0.00060 0.00063 0.00019 0.00114 -0.00018 168 4XY 0.00471 -0.00314 -0.00187 -0.00099 -0.00040 169 4XZ -0.00139 -0.00070 0.00107 0.00023 -0.00002 170 4YZ 0.00703 -0.00014 -0.00289 -0.00123 -0.00014 171 21 C 1S -0.00482 0.00089 0.00019 0.00156 0.00009 172 2S 0.00646 -0.00154 0.00287 -0.00785 0.00002 173 2PX 0.02041 0.00007 -0.00082 -0.01693 -0.00104 174 2PY -0.00054 0.00358 0.01085 -0.00211 -0.00139 175 2PZ 0.00954 0.00744 -0.01141 0.00710 -0.00035 176 3S 0.00706 -0.00630 0.00113 -0.00685 -0.00026 177 3PX -0.00081 0.00034 0.00385 -0.00562 -0.00032 178 3PY -0.01395 -0.00282 0.00624 0.00198 -0.00076 179 3PZ -0.02264 0.00888 0.00782 0.01124 0.00016 180 4XX -0.00781 0.00181 0.00356 0.00160 0.00042 181 4YY -0.00235 -0.00084 0.00081 0.00132 -0.00025 182 4ZZ 0.01021 -0.00073 -0.00482 -0.00256 -0.00013 183 4XY -0.00314 0.00208 0.00166 0.00090 0.00020 184 4XZ -0.00191 -0.00041 0.00026 0.00117 0.00001 185 4YZ -0.00756 0.00060 0.00198 0.00177 0.00019 186 22 H 1S 0.03671 0.00040 -0.01850 -0.00783 -0.00056 187 2S 0.07220 -0.00580 -0.03553 -0.01814 -0.00108 188 23 H 1S -0.03261 0.00389 0.01344 0.01039 0.00146 189 2S -0.05536 0.00999 0.02343 0.01635 0.00177 26 27 28 29 30 26 4YY 0.00185 27 4ZZ -0.00073 0.00144 28 4XY 0.00004 0.00004 0.00068 29 4XZ -0.00003 -0.00005 0.00035 0.00116 30 4YZ -0.00010 -0.00018 -0.00004 -0.00004 0.00068 31 3 C 1S -0.00120 -0.00049 -0.00018 -0.00010 0.00016 32 2S 0.00102 -0.00057 0.00033 0.00010 -0.00014 33 2PX 0.00013 0.00052 0.00202 0.00058 -0.00034 34 2PY 0.00181 -0.00151 0.00014 0.00016 -0.00004 35 2PZ -0.00021 0.00001 -0.00011 -0.00100 0.00171 36 3S 0.00013 -0.00035 0.00063 0.00131 -0.00103 37 3PX -0.00013 -0.00012 0.00198 -0.00002 -0.00014 38 3PY -0.00047 -0.00061 0.00035 0.00063 -0.00024 39 3PZ 0.00022 0.00022 -0.00003 -0.00098 0.00191 40 4XX -0.00003 -0.00018 -0.00005 0.00021 -0.00006 41 4YY 0.00019 -0.00005 -0.00002 -0.00002 0.00000 42 4ZZ -0.00005 0.00031 0.00001 -0.00020 0.00008 43 4XY 0.00002 -0.00001 -0.00024 0.00008 -0.00001 44 4XZ -0.00002 -0.00020 -0.00008 0.00011 -0.00002 45 4YZ 0.00000 -0.00008 -0.00001 0.00002 -0.00029 46 4 C 1S -0.00154 0.00049 0.00122 -0.00022 -0.00063 47 2S 0.00362 -0.00093 -0.00231 0.00068 0.00110 48 2PX -0.00165 -0.00338 0.00068 0.00318 -0.00124 49 2PY 0.00698 -0.00184 -0.00623 0.00013 0.00312 50 2PZ 0.00070 -0.00862 -0.00155 0.00637 -0.00100 51 3S 0.00650 -0.00203 -0.00230 -0.00019 0.00154 52 3PX -0.00057 -0.00274 0.00051 0.00282 -0.00103 53 3PY 0.00408 -0.00184 -0.00190 -0.00035 0.00113 54 3PZ 0.00016 -0.00616 -0.00099 0.00442 -0.00023 55 4XX -0.00019 0.00004 0.00027 0.00006 -0.00009 56 4YY -0.00008 -0.00003 -0.00027 -0.00020 0.00015 57 4ZZ -0.00014 0.00009 0.00018 0.00003 -0.00014 58 4XY 0.00019 -0.00004 0.00022 0.00034 -0.00025 59 4XZ 0.00005 0.00000 -0.00004 0.00002 0.00005 60 4YZ -0.00010 -0.00037 -0.00023 0.00015 -0.00008 61 5 H 1S -0.00418 0.00250 0.00349 -0.00128 -0.00187 62 2S -0.00410 0.00328 0.00492 0.00132 -0.00275 63 6 H 1S -0.00239 0.00034 0.00108 -0.00053 -0.00044 64 2S -0.00326 0.00000 0.00039 -0.00162 0.00015 65 7 C 1S 0.00110 -0.00072 -0.00266 -0.00468 -0.00177 66 2S -0.00312 -0.00006 0.00572 0.00944 0.00360 67 2PX -0.00441 -0.00088 0.00554 0.00819 0.00449 68 2PY -0.00806 0.00251 -0.00403 0.00622 -0.00264 69 2PZ -0.00084 -0.00862 0.00617 0.00150 0.00257 70 3S -0.00524 0.00101 0.00602 0.01040 0.00242 71 3PX -0.00252 0.00042 0.00176 0.00321 0.00253 72 3PY -0.00212 -0.00007 -0.00159 0.00354 -0.00081 73 3PZ -0.00104 -0.00283 0.00280 0.00111 0.00016 74 4XX -0.00024 -0.00036 -0.00027 -0.00045 0.00017 75 4YY 0.00088 -0.00036 0.00017 -0.00016 0.00006 76 4ZZ -0.00038 0.00067 -0.00027 0.00015 -0.00048 77 4XY 0.00030 -0.00016 0.00018 0.00025 0.00008 78 4XZ -0.00016 0.00004 0.00038 0.00046 0.00004 79 4YZ 0.00026 -0.00036 0.00013 -0.00011 0.00002 80 8 H 1S -0.00317 0.00628 -0.00255 0.00376 -0.00160 81 2S -0.00284 0.00663 -0.00326 0.00044 -0.00314 82 9 C 1S -0.00124 0.00096 -0.00086 -0.00014 -0.00058 83 2S 0.00282 -0.00190 0.00139 0.00012 0.00089 84 2PX 0.00096 -0.00180 0.00102 0.00105 0.00069 85 2PY 0.00725 -0.00215 0.00615 -0.00108 0.00369 86 2PZ 0.00077 -0.00130 0.00030 0.00023 0.00034 87 3S 0.00599 -0.00530 0.00177 0.00006 0.00194 88 3PX 0.00016 0.00045 0.00035 -0.00038 0.00038 89 3PY 0.00467 -0.00092 0.00220 -0.00102 0.00146 90 3PZ 0.00007 -0.00120 0.00043 0.00014 0.00046 91 4XX -0.00020 0.00017 -0.00021 -0.00004 -0.00011 92 4YY 0.00014 -0.00013 0.00034 0.00020 0.00021 93 4ZZ -0.00018 0.00012 -0.00022 -0.00007 -0.00018 94 4XY -0.00020 0.00004 0.00014 0.00016 0.00013 95 4XZ 0.00010 -0.00022 0.00008 0.00005 0.00005 96 4YZ -0.00008 -0.00023 0.00017 0.00009 0.00005 97 10 H 1S -0.00131 0.00023 -0.00084 0.00026 -0.00059 98 2S -0.00220 0.00092 -0.00058 -0.00003 -0.00056 99 11 H 1S 0.00021 0.00029 0.00010 -0.00003 -0.00014 100 2S 0.00092 -0.00033 0.00029 -0.00005 -0.00013 101 12 H 1S 0.01706 -0.00935 0.00076 -0.00008 -0.00108 102 2S 0.01612 -0.00794 0.00068 -0.00028 -0.00071 103 13 C 1S -0.00136 0.00006 -0.00011 0.00029 0.00116 104 2S 0.00286 -0.00053 0.00034 -0.00067 -0.00208 105 2PX 0.00007 0.00065 -0.00006 -0.00101 0.00003 106 2PY 0.00709 -0.00336 0.00060 0.00031 -0.00762 107 2PZ -0.00089 -0.00030 -0.00023 0.00133 0.00135 108 3S 0.00531 -0.00075 0.00012 -0.00147 -0.00257 109 3PX 0.00016 0.00007 0.00001 -0.00016 0.00003 110 3PY 0.00516 -0.00311 0.00032 0.00067 -0.00327 111 3PZ -0.00009 -0.00063 -0.00009 0.00072 0.00068 112 4XX -0.00016 -0.00003 -0.00002 0.00008 0.00027 113 4YY 0.00004 0.00026 0.00004 -0.00006 -0.00032 114 4ZZ -0.00008 -0.00005 0.00000 -0.00001 0.00020 115 4XY -0.00003 0.00001 -0.00006 0.00038 -0.00002 116 4XZ -0.00001 0.00010 0.00001 -0.00012 0.00002 117 4YZ 0.00016 -0.00013 -0.00002 0.00000 0.00022 118 14 H 1S -0.00108 0.00021 -0.00004 0.00143 0.00106 119 2S -0.00164 0.00010 0.00016 0.00275 0.00104 120 15 H 1S -0.00104 0.00095 -0.00011 -0.00101 0.00122 121 2S -0.00192 0.00083 -0.00012 -0.00109 0.00120 122 16 C 1S 0.00162 -0.00584 -0.00023 0.00065 0.00324 123 2S -0.00335 0.01041 0.00057 -0.00120 -0.00626 124 2PX -0.00026 0.00164 -0.00121 0.01120 -0.00072 125 2PY -0.00794 0.00795 -0.00036 -0.00055 0.00528 126 2PZ 0.00261 -0.00376 -0.00090 0.00121 0.00933 127 3S -0.00625 0.01306 0.00059 -0.00184 -0.00695 128 3PX -0.00001 0.00068 -0.00089 0.00531 -0.00035 129 3PY -0.00293 0.00417 0.00010 -0.00032 0.00230 130 3PZ 0.00193 -0.00290 -0.00003 0.00061 0.00509 131 4XX -0.00025 0.00015 -0.00008 -0.00008 0.00047 132 4YY 0.00082 -0.00048 0.00006 -0.00002 -0.00017 133 4ZZ -0.00042 0.00005 0.00004 0.00012 0.00003 134 4XY 0.00004 0.00003 -0.00004 0.00040 -0.00003 135 4XZ -0.00002 0.00016 0.00033 0.00084 0.00003 136 4YZ -0.00041 0.00022 -0.00004 -0.00002 0.00026 137 17 H 1S -0.00268 0.00338 -0.00026 -0.00696 0.00211 138 2S -0.00177 -0.00003 -0.00177 -0.00636 0.00316 139 18 H 1S -0.00285 0.00511 -0.00019 0.00623 0.00201 140 2S -0.00229 0.00172 0.00050 0.00676 0.00311 141 19 O 1S 0.00003 -0.00029 0.00005 0.00007 -0.00002 142 2S -0.00033 0.00055 -0.00022 0.00014 0.00000 143 2PX -0.00164 0.00261 -0.00162 -0.00053 -0.00111 144 2PY -0.00187 0.00145 -0.00190 0.00071 -0.00077 145 2PZ 0.00108 0.00098 0.00033 -0.00077 -0.00003 146 3S 0.00028 0.00222 0.00046 -0.00081 0.00043 147 3PX -0.00123 0.00236 -0.00107 -0.00051 -0.00076 148 3PY -0.00164 0.00124 -0.00159 0.00035 -0.00062 149 3PZ 0.00077 0.00068 0.00020 -0.00049 -0.00014 150 4XX -0.00009 -0.00007 -0.00007 0.00004 -0.00006 151 4YY -0.00008 -0.00001 -0.00008 0.00009 -0.00005 152 4ZZ -0.00009 -0.00006 0.00003 0.00010 -0.00002 153 4XY 0.00013 0.00004 0.00004 -0.00008 0.00002 154 4XZ 0.00001 0.00002 0.00001 0.00001 0.00000 155 4YZ -0.00007 0.00006 -0.00004 0.00003 -0.00004 156 20 O 1S -0.00004 0.00024 0.00008 0.00037 -0.00030 157 2S 0.00011 -0.00052 -0.00045 -0.00080 0.00033 158 2PX -0.00230 -0.00259 -0.00318 -0.00269 -0.00129 159 2PY -0.00009 -0.00015 -0.00002 0.00018 0.00070 160 2PZ -0.00015 0.00050 -0.00149 -0.00089 -0.00040 161 3S 0.00111 -0.00067 -0.00097 -0.00331 0.00233 162 3PX -0.00150 -0.00103 -0.00273 -0.00254 -0.00051 163 3PY 0.00008 0.00012 0.00018 0.00006 0.00032 164 3PZ 0.00007 0.00027 -0.00146 -0.00085 -0.00070 165 4XX -0.00024 -0.00014 0.00015 0.00037 -0.00002 166 4YY 0.00010 -0.00004 -0.00001 0.00003 -0.00012 167 4ZZ -0.00006 0.00017 -0.00011 0.00005 -0.00017 168 4XY -0.00008 0.00017 -0.00001 0.00018 -0.00004 169 4XZ 0.00002 -0.00011 0.00003 -0.00012 -0.00001 170 4YZ 0.00012 -0.00004 0.00010 -0.00003 0.00004 171 21 C 1S 0.00026 -0.00019 0.00015 -0.00021 0.00023 172 2S -0.00071 0.00059 -0.00052 0.00085 -0.00051 173 2PX -0.00003 0.00125 -0.00041 0.00087 -0.00017 174 2PY 0.00053 0.00094 0.00063 0.00055 -0.00003 175 2PZ 0.00085 -0.00045 0.00033 -0.00018 0.00028 176 3S -0.00116 0.00103 -0.00070 0.00142 -0.00060 177 3PX -0.00013 0.00070 -0.00059 0.00001 -0.00027 178 3PY -0.00020 0.00087 0.00011 0.00047 -0.00008 179 3PZ 0.00052 0.00008 -0.00024 -0.00048 -0.00010 180 4XX -0.00008 -0.00008 -0.00011 -0.00021 -0.00009 181 4YY 0.00011 0.00007 0.00010 0.00005 0.00007 182 4ZZ 0.00001 -0.00006 0.00008 0.00011 0.00002 183 4XY 0.00004 -0.00009 -0.00003 -0.00011 -0.00001 184 4XZ -0.00005 -0.00002 0.00002 0.00002 0.00000 185 4YZ -0.00009 -0.00006 -0.00013 -0.00003 -0.00003 186 22 H 1S 0.00024 -0.00021 0.00027 0.00046 0.00020 187 2S 0.00048 -0.00082 0.00098 0.00052 0.00064 188 23 H 1S -0.00049 -0.00037 -0.00043 -0.00077 -0.00034 189 2S -0.00019 -0.00024 -0.00079 -0.00167 -0.00041 31 32 33 34 35 31 3 C 1S 2.05302 32 2S -0.05098 0.30961 33 2PX 0.00174 -0.00240 0.38956 34 2PY 0.00479 -0.00152 -0.00081 0.41078 35 2PZ 0.00053 0.00560 -0.00211 0.00224 0.38512 36 3S -0.22033 0.29752 -0.02906 0.00405 -0.03914 37 3PX 0.00086 0.00287 0.15939 -0.00329 0.00384 38 3PY -0.02008 0.00340 -0.01136 0.15884 -0.02148 39 3PZ 0.00294 -0.00336 0.01465 0.00040 0.17057 40 4XX -0.01384 -0.00697 0.00129 0.00956 -0.00981 41 4YY -0.01739 0.00095 0.00098 -0.02307 0.00003 42 4ZZ -0.01367 -0.00693 -0.00189 0.00955 0.00992 43 4XY 0.00011 -0.00017 0.01161 0.00131 -0.00047 44 4XZ 0.00002 -0.00014 -0.01384 -0.00038 -0.00124 45 4YZ 0.00001 0.00024 -0.00075 -0.00173 0.01102 46 4 C 1S 0.01211 -0.02016 -0.05711 -0.02779 0.02907 47 2S -0.02356 0.03691 0.11885 0.05337 -0.06311 48 2PX 0.05006 -0.09925 -0.19580 -0.09790 0.12585 49 2PY 0.02634 -0.05850 -0.12580 -0.05293 0.06416 50 2PZ -0.02634 0.05308 0.12681 0.05239 -0.01451 51 3S 0.02207 0.00063 0.11299 0.09555 -0.02446 52 3PX -0.00300 -0.01847 -0.07618 -0.03890 0.02956 53 3PY 0.00578 -0.00514 -0.07674 0.00697 0.04433 54 3PZ 0.00119 0.01022 0.04432 0.02135 -0.00187 55 4XX -0.00322 0.00608 -0.00295 0.00678 -0.00629 56 4YY 0.00122 -0.00296 -0.00350 -0.01117 0.00190 57 4ZZ 0.00009 -0.00022 -0.00026 0.00015 0.00805 58 4XY -0.00386 0.00691 0.00739 -0.00305 -0.00643 59 4XZ 0.00267 -0.00543 -0.00547 -0.00522 -0.00392 60 4YZ 0.00200 -0.00371 -0.00626 0.00158 -0.00181 61 5 H 1S -0.00742 0.01688 0.03258 0.01824 -0.01784 62 2S -0.01145 0.02095 0.06226 0.03192 -0.03801 63 6 H 1S 0.01153 -0.02361 -0.04767 0.00026 0.02426 64 2S 0.01520 -0.02314 -0.08514 0.00753 0.04789 65 7 C 1S -0.00238 0.00631 -0.00740 0.01000 -0.00175 66 2S 0.00640 -0.01146 0.02171 -0.01952 0.01103 67 2PX 0.00199 -0.00994 0.00635 -0.00660 0.00418 68 2PY -0.01027 0.02746 -0.03211 0.03839 -0.02273 69 2PZ 0.00353 -0.01014 0.01751 -0.00662 0.00638 70 3S -0.00412 -0.02630 0.02820 -0.08007 -0.03245 71 3PX 0.00008 -0.00475 0.00217 -0.00338 0.00959 72 3PY -0.00453 0.01911 -0.02202 0.04771 -0.00644 73 3PZ -0.00269 -0.00686 0.00805 -0.00448 -0.01932 74 4XX -0.00029 0.00023 -0.00063 0.00026 0.00036 75 4YY -0.00040 0.00039 -0.00089 0.00089 -0.00093 76 4ZZ -0.00016 0.00041 0.00006 0.00015 -0.00068 77 4XY 0.00091 -0.00179 0.00519 -0.00369 0.00338 78 4XZ 0.00020 -0.00108 0.00088 -0.00075 -0.00019 79 4YZ 0.00101 -0.00190 0.00521 -0.00246 0.00303 80 8 H 1S -0.00372 0.01040 -0.01865 0.00922 -0.01492 81 2S -0.00583 0.01237 -0.02702 0.01838 -0.02504 82 9 C 1S 0.01024 -0.02009 0.05362 -0.02237 0.02904 83 2S -0.02111 0.03068 -0.11408 0.04276 -0.06655 84 2PX -0.04498 0.08939 -0.18312 0.08836 -0.12836 85 2PY 0.02026 -0.04303 0.10345 -0.02777 0.05760 86 2PZ -0.03710 0.07391 -0.15681 0.05676 -0.08310 87 3S 0.01901 0.01533 -0.11847 0.07242 -0.02483 88 3PX 0.00046 0.00969 -0.05463 0.03284 -0.06168 89 3PY 0.00603 -0.00739 0.04708 0.00814 0.03754 90 3PZ -0.00139 0.02341 -0.06787 0.02491 -0.01505 91 4XX -0.00364 0.00639 0.00358 0.00503 -0.00845 92 4YY 0.00106 -0.00310 0.00380 -0.01019 0.00227 93 4ZZ 0.00054 -0.00136 0.00075 0.00087 0.01064 94 4XY 0.00298 -0.00535 0.00620 0.00490 0.00476 95 4XZ -0.00473 0.00874 -0.01161 0.00543 -0.00046 96 4YZ 0.00183 -0.00328 0.00347 0.00328 0.00086 97 10 H 1S 0.01135 -0.02359 0.02778 -0.00189 0.03539 98 2S 0.01649 -0.02755 0.05157 -0.00205 0.07632 99 11 H 1S -0.05609 0.10545 0.00615 -0.27037 -0.00559 100 2S -0.01378 0.02461 0.01039 -0.24018 -0.01040 101 12 H 1S -0.00260 0.00916 -0.00055 0.00785 0.00095 102 2S -0.00319 0.01547 -0.00351 0.02259 0.00717 103 13 C 1S 0.01012 -0.01684 0.00444 -0.02244 -0.05650 104 2S -0.01894 0.02796 -0.00997 0.04261 0.11405 105 2PX -0.00257 0.00646 0.00828 0.00576 0.01932 106 2PY 0.01807 -0.03920 0.00902 -0.02612 -0.10247 107 2PZ 0.05795 -0.12443 0.02037 -0.10189 -0.28238 108 3S 0.01394 0.00921 -0.01707 0.07639 0.13171 109 3PX 0.00003 0.00120 0.00663 0.00188 0.01082 110 3PY 0.00620 -0.01202 0.01039 0.00042 -0.04926 111 3PZ 0.00650 -0.03462 -0.00018 -0.04348 -0.14951 112 4XX 0.00211 -0.00482 0.00185 -0.00119 -0.00734 113 4YY 0.00099 -0.00257 0.00041 -0.00939 -0.00378 114 4ZZ -0.00507 0.00991 -0.00191 0.00725 0.00546 115 4XY 0.00024 -0.00038 -0.00143 0.00041 -0.00075 116 4XZ 0.00058 -0.00112 -0.01081 -0.00071 -0.00133 117 4YZ -0.00352 0.00668 -0.00074 -0.00495 0.00862 118 14 H 1S 0.00688 -0.01983 0.01691 -0.00046 -0.02874 119 2S 0.01274 -0.02778 0.05548 -0.00578 -0.05085 120 15 H 1S 0.00784 -0.02083 -0.01371 -0.00095 -0.03021 121 2S 0.01103 -0.02469 -0.03168 -0.00315 -0.05949 122 16 C 1S -0.00213 0.00469 -0.00148 0.00942 0.00506 123 2S 0.00465 -0.01036 0.00354 -0.01852 -0.01621 124 2PX -0.00006 -0.00039 -0.00076 -0.00050 0.00011 125 2PY -0.00872 0.02521 -0.00269 0.03599 0.03447 126 2PZ -0.00357 0.01853 -0.00311 0.00997 0.02011 127 3S -0.00316 -0.01531 0.01059 -0.07190 -0.01790 128 3PX -0.00014 -0.00095 -0.00808 -0.00132 -0.00099 129 3PY -0.00489 0.01712 -0.00121 0.04884 0.02825 130 3PZ 0.00048 0.01076 -0.00098 0.00727 0.01770 131 4XX -0.00040 0.00114 -0.00029 0.00053 0.00062 132 4YY -0.00056 0.00070 -0.00016 0.00142 0.00163 133 4ZZ 0.00004 -0.00092 0.00019 -0.00081 -0.00149 134 4XY 0.00003 -0.00011 -0.00004 -0.00029 -0.00046 135 4XZ -0.00009 0.00024 0.00073 0.00012 0.00051 136 4YZ -0.00133 0.00308 -0.00070 0.00425 0.00859 137 17 H 1S -0.00239 0.00977 -0.00445 0.00824 0.01572 138 2S -0.00391 0.01187 -0.01815 0.01598 0.02059 139 18 H 1S -0.00287 0.01063 0.00148 0.00839 0.01857 140 2S -0.00446 0.01308 0.00369 0.01817 0.02417 141 19 O 1S -0.00203 0.00616 -0.01185 -0.00080 0.00126 142 2S 0.00429 -0.01161 0.02483 0.00259 -0.00003 143 2PX 0.01888 -0.03388 0.07593 -0.01342 0.01500 144 2PY -0.00487 0.01135 -0.01303 -0.00477 -0.01074 145 2PZ 0.01754 -0.02288 0.04765 -0.01895 0.02326 146 3S 0.00656 -0.02607 0.06856 0.00153 -0.02385 147 3PX 0.01342 -0.02770 0.06533 -0.00956 0.00435 148 3PY -0.00391 0.00751 -0.00802 -0.00476 -0.01457 149 3PZ 0.01572 -0.02260 0.04741 -0.02044 0.02715 150 4XX -0.00087 0.00152 -0.00648 0.00171 -0.00164 151 4YY -0.00059 0.00149 -0.00095 -0.00124 0.00029 152 4ZZ 0.00030 0.00004 0.00123 -0.00017 0.00328 153 4XY 0.00077 -0.00184 0.00410 -0.00094 0.00072 154 4XZ -0.00011 0.00076 -0.00110 0.00026 -0.00010 155 4YZ 0.00038 -0.00040 0.00050 0.00042 -0.00005 156 20 O 1S -0.00022 -0.00072 0.00075 -0.00064 -0.00149 157 2S -0.00067 0.00267 -0.00542 0.00318 -0.00102 158 2PX -0.00124 0.00965 -0.01137 0.00835 -0.00301 159 2PY 0.00127 -0.00629 0.00720 -0.00980 0.00510 160 2PZ 0.00288 -0.00309 0.00683 -0.00819 0.00370 161 3S 0.00554 -0.00206 0.00432 0.00248 0.02785 162 3PX 0.00002 0.00787 -0.01029 0.00859 0.00453 163 3PY 0.00023 -0.00471 0.00198 -0.00993 0.00077 164 3PZ 0.00202 -0.00094 0.00362 -0.00675 0.00219 165 4XX 0.00006 -0.00003 0.00011 0.00047 -0.00057 166 4YY -0.00039 0.00048 -0.00091 0.00040 -0.00150 167 4ZZ -0.00063 0.00064 -0.00220 0.00101 -0.00190 168 4XY -0.00037 0.00034 -0.00084 0.00087 -0.00090 169 4XZ 0.00008 -0.00016 0.00018 -0.00024 0.00024 170 4YZ 0.00009 -0.00037 0.00078 -0.00053 0.00052 171 21 C 1S 0.00100 -0.00200 0.00442 -0.00068 0.00209 172 2S -0.00221 0.00672 -0.01220 0.00320 -0.00577 173 2PX -0.00277 0.00753 -0.01169 0.00241 -0.00720 174 2PY 0.00136 -0.00428 0.01315 0.00408 -0.00095 175 2PZ 0.00172 -0.00539 0.01087 -0.00327 0.00648 176 3S -0.00413 0.00690 -0.02200 0.00687 -0.00336 177 3PX -0.00130 0.00119 -0.00258 0.00046 -0.00263 178 3PY 0.00029 -0.00057 0.00767 -0.00040 -0.00306 179 3PZ 0.00345 -0.00713 0.01860 -0.00516 0.01014 180 4XX 0.00092 -0.00128 0.00319 -0.00066 0.00112 181 4YY 0.00025 -0.00027 -0.00019 -0.00018 0.00031 182 4ZZ -0.00081 0.00119 -0.00249 0.00090 -0.00086 183 4XY -0.00057 0.00104 -0.00284 0.00085 -0.00067 184 4XZ 0.00011 -0.00015 -0.00023 0.00037 0.00016 185 4YZ -0.00081 0.00133 -0.00278 0.00045 -0.00110 186 22 H 1S -0.00264 0.00342 -0.00733 0.00241 -0.00378 187 2S -0.00628 0.00861 -0.01903 0.00557 -0.01304 188 23 H 1S 0.00320 -0.00506 0.01154 -0.00225 0.00446 189 2S 0.00611 -0.01072 0.02669 -0.00646 0.00899 36 37 38 39 40 36 3S 0.37838 37 3PX -0.01017 0.07328 38 3PY 0.04099 -0.00761 0.08221 39 3PZ -0.03786 0.00692 -0.01547 0.08420 40 4XX -0.00643 0.00040 0.00322 -0.00395 0.00139 41 4YY 0.00360 0.00041 -0.00798 0.00020 -0.00065 42 4ZZ -0.00764 -0.00070 0.00270 0.00421 -0.00002 43 4XY -0.00085 0.00396 0.00024 0.00011 0.00011 44 4XZ 0.00048 -0.00485 0.00012 -0.00110 0.00009 45 4YZ -0.00092 0.00000 -0.00147 0.00384 -0.00028 46 4 C 1S -0.00686 -0.01230 -0.01154 0.00604 -0.00364 47 2S 0.02054 0.03084 0.02425 -0.01640 0.00663 48 2PX -0.11489 -0.07737 -0.04438 0.04533 0.00335 49 2PY -0.03209 -0.06443 -0.00918 0.03223 -0.00614 50 2PZ 0.06010 0.05434 0.02359 -0.01016 0.00717 51 3S -0.05100 0.02620 0.01732 0.00720 0.00750 52 3PX -0.00728 -0.02691 -0.00861 0.00471 0.00228 53 3PY 0.00340 -0.03342 0.00277 0.01835 -0.00270 54 3PZ 0.00617 0.01916 0.00597 -0.00293 0.00575 55 4XX 0.00624 -0.00074 0.00276 -0.00319 0.00029 56 4YY -0.00265 -0.00166 -0.00413 0.00098 -0.00030 57 4ZZ -0.00102 0.00085 -0.00082 0.00313 -0.00028 58 4XY 0.00935 0.00372 -0.00062 -0.00337 -0.00008 59 4XZ -0.00367 -0.00209 -0.00151 -0.00186 -0.00013 60 4YZ -0.00351 -0.00301 0.00103 -0.00132 0.00056 61 5 H 1S 0.03415 0.02743 0.00583 -0.01561 0.00071 62 2S 0.04065 0.03878 0.01541 -0.02428 0.00142 63 6 H 1S -0.04966 -0.02254 -0.00605 0.01017 0.00463 64 2S -0.04539 -0.03500 -0.00409 0.01862 0.00244 65 7 C 1S 0.00231 -0.00347 0.00225 -0.00298 -0.00021 66 2S -0.01533 0.01150 -0.00949 0.00837 0.00012 67 2PX 0.00754 0.01144 0.01434 0.00808 -0.00008 68 2PY 0.04314 -0.02548 0.01141 -0.03356 0.00321 69 2PZ -0.01993 0.02759 0.00951 0.00084 -0.00018 70 3S -0.01390 0.00703 -0.02114 -0.00869 0.00126 71 3PX -0.00920 0.00133 -0.00218 0.00906 -0.00056 72 3PY 0.02659 -0.00967 0.01495 -0.01358 0.00268 73 3PZ -0.00878 0.01256 0.00272 -0.00975 0.00127 74 4XX -0.00081 -0.00061 0.00042 -0.00082 -0.00011 75 4YY 0.00016 0.00088 0.00021 0.00074 0.00014 76 4ZZ 0.00103 -0.00113 -0.00050 -0.00085 0.00007 77 4XY -0.00207 0.00235 -0.00197 0.00145 0.00002 78 4XZ 0.00209 0.00072 0.00216 -0.00011 0.00002 79 4YZ -0.00391 0.00295 -0.00154 0.00177 -0.00020 80 8 H 1S 0.02114 -0.02172 -0.00347 -0.01052 0.00128 81 2S 0.02086 -0.02243 0.00042 -0.01569 0.00122 82 9 C 1S 0.00639 0.00509 -0.00310 0.00884 -0.00317 83 2S 0.01244 -0.02568 0.01528 -0.02323 0.00578 84 2PX 0.09416 -0.08169 0.04108 -0.05837 -0.00090 85 2PY -0.03998 0.05125 -0.00883 0.04554 -0.00450 86 2PZ 0.11468 -0.06656 0.03991 -0.04220 0.00537 87 3S -0.02575 -0.01992 0.00961 -0.00274 0.00594 88 3PX -0.01108 -0.02162 0.00474 -0.02076 0.00149 89 3PY -0.01134 0.02588 -0.00222 0.02535 -0.00190 90 3PZ 0.02301 -0.02624 0.00795 -0.00800 0.00224 91 4XX 0.01624 0.00095 0.00595 -0.00585 0.00029 92 4YY -0.00383 0.00108 -0.00386 0.00211 -0.00043 93 4ZZ -0.00984 0.00051 -0.00375 0.00530 -0.00010 94 4XY -0.00495 0.00192 0.00288 0.00308 0.00026 95 4XZ 0.01340 -0.00509 0.00449 -0.00153 -0.00048 96 4YZ -0.00372 0.00266 0.00127 -0.00011 0.00000 97 10 H 1S -0.07305 0.02040 -0.02073 0.01842 0.00004 98 2S -0.08659 0.02620 -0.02718 0.03750 -0.00147 99 11 H 1S 0.10705 0.00530 -0.09927 -0.00378 -0.00892 100 2S 0.03219 0.00444 -0.08312 -0.00321 -0.00724 101 12 H 1S -0.00022 -0.00107 -0.01398 0.00188 0.00036 102 2S 0.01088 -0.00228 -0.00501 0.00617 -0.00030 103 13 C 1S -0.00154 0.00097 -0.00992 -0.01140 0.00217 104 2S 0.00836 -0.00150 0.01701 0.03224 -0.00521 105 2PX -0.00511 0.01574 -0.00183 0.01408 -0.00163 106 2PY -0.02468 0.00436 -0.01202 -0.05589 0.00080 107 2PZ -0.10026 0.00525 -0.02272 -0.12381 0.00813 108 3S -0.02290 -0.00299 0.01732 0.03950 -0.00479 109 3PX -0.00493 0.00781 -0.00117 0.00768 -0.00076 110 3PY -0.01337 0.00458 -0.00613 -0.02473 0.00152 111 3PZ 0.00042 -0.00194 0.00293 -0.06953 0.00315 112 4XX -0.00480 0.00057 0.00004 -0.00297 0.00042 113 4YY -0.00180 0.00012 -0.00368 -0.00170 -0.00022 114 4ZZ 0.00954 -0.00058 0.00264 0.00262 -0.00009 115 4XY 0.00007 -0.00156 0.00030 -0.00069 0.00008 116 4XZ -0.00113 -0.00377 -0.00019 -0.00062 -0.00008 117 4YZ 0.00490 -0.00008 -0.00346 0.00433 -0.00036 118 14 H 1S -0.01809 -0.00084 0.00728 -0.01906 0.00173 119 2S -0.03700 0.01362 -0.00096 -0.01976 0.00364 120 15 H 1S -0.02661 0.00099 0.00530 -0.01489 0.00032 121 2S -0.02601 -0.00694 0.00404 -0.02413 0.00230 122 16 C 1S 0.00531 -0.00032 0.00550 0.00372 0.00062 123 2S -0.00622 -0.00056 -0.00892 -0.00950 -0.00137 124 2PX 0.00389 -0.01604 0.00072 -0.00429 -0.00078 125 2PY 0.02350 -0.00447 0.01229 0.03368 0.00214 126 2PZ -0.01351 0.00113 -0.02858 0.02332 0.00283 127 3S -0.01041 0.00190 -0.02970 -0.01136 -0.00294 128 3PX 0.00356 -0.01089 0.00078 -0.00297 -0.00017 129 3PY 0.01283 -0.00239 0.01602 0.02068 0.00097 130 3PZ -0.00764 0.00082 -0.01102 0.01620 0.00097 131 4XX 0.00001 -0.00001 -0.00105 0.00138 0.00022 132 4YY 0.00026 0.00008 0.00025 -0.00021 -0.00021 133 4ZZ 0.00021 0.00000 0.00109 -0.00064 0.00004 134 4XY 0.00037 -0.00093 0.00000 -0.00051 -0.00001 135 4XZ 0.00059 0.00016 0.00013 0.00005 -0.00010 136 4YZ 0.00178 -0.00015 0.00073 0.00419 -0.00013 137 17 H 1S -0.00128 0.00594 -0.00743 0.01668 0.00118 138 2S 0.00481 -0.00041 -0.00201 0.01736 0.00161 139 18 H 1S 0.00359 -0.00743 -0.00738 0.01370 0.00034 140 2S 0.00869 -0.00381 -0.00013 0.01439 0.00089 141 19 O 1S -0.00403 0.00321 -0.00832 -0.00402 -0.00104 142 2S 0.01461 -0.00573 0.01962 0.00778 0.00235 143 2PX -0.12507 0.04438 -0.04531 0.02490 0.01076 144 2PY 0.04996 0.02773 -0.00738 -0.03227 0.00123 145 2PZ -0.21442 0.01859 -0.09370 0.05238 0.00197 146 3S 0.00237 0.00009 0.02555 0.00991 0.00142 147 3PX -0.09737 0.03412 -0.03515 0.01629 0.00644 148 3PY 0.03501 0.01828 -0.00403 -0.02435 0.00127 149 3PZ -0.16079 0.01916 -0.06945 0.04285 0.00192 150 4XX -0.00116 -0.00230 -0.00021 -0.00027 0.00046 151 4YY 0.00435 0.00155 -0.00065 -0.00204 -0.00005 152 4ZZ -0.00060 0.00063 -0.00019 0.00114 -0.00018 153 4XY -0.00471 0.00314 -0.00187 0.00099 0.00040 154 4XZ -0.00139 -0.00070 -0.00107 0.00023 -0.00002 155 4YZ -0.00703 0.00014 -0.00289 0.00123 0.00014 156 20 O 1S 0.00874 -0.00107 0.00286 -0.00217 0.00047 157 2S -0.01798 0.00051 -0.00529 0.00080 -0.00084 158 2PX -0.01632 -0.00529 -0.01816 -0.00942 0.00013 159 2PY 0.01151 0.01863 0.00215 0.01402 -0.00032 160 2PZ -0.01847 0.00491 -0.01794 0.01234 -0.00062 161 3S -0.04312 0.00503 -0.01233 0.02557 -0.00318 162 3PX -0.00841 -0.00586 -0.01122 -0.00238 -0.00051 163 3PY 0.01166 0.01248 0.00207 0.00715 -0.00029 164 3PZ -0.01353 0.00170 -0.01501 0.00816 -0.00036 165 4XX -0.00092 0.00019 -0.00018 -0.00034 0.00017 166 4YY 0.00052 -0.00087 0.00001 -0.00185 0.00010 167 4ZZ 0.00329 -0.00131 0.00143 -0.00130 0.00010 168 4XY 0.00170 -0.00045 0.00112 -0.00031 0.00008 169 4XZ -0.00036 0.00051 -0.00010 0.00020 -0.00002 170 4YZ 0.00028 0.00028 0.00033 0.00009 -0.00002 171 21 C 1S -0.00482 0.00089 -0.00019 0.00156 0.00009 172 2S 0.00646 -0.00154 -0.00287 -0.00785 0.00002 173 2PX 0.02041 0.00007 0.00082 -0.01693 -0.00104 174 2PY 0.00054 -0.00358 0.01085 0.00211 0.00139 175 2PZ 0.00954 0.00744 0.01141 0.00710 -0.00035 176 3S 0.00705 -0.00630 -0.00113 -0.00685 -0.00026 177 3PX -0.00081 0.00034 -0.00385 -0.00562 -0.00032 178 3PY 0.01395 0.00282 0.00624 -0.00198 0.00076 179 3PZ -0.02263 0.00888 -0.00782 0.01124 0.00016 180 4XX -0.00781 0.00181 -0.00356 0.00160 0.00042 181 4YY -0.00235 -0.00084 -0.00081 0.00132 -0.00025 182 4ZZ 0.01021 -0.00073 0.00482 -0.00256 -0.00013 183 4XY 0.00314 -0.00208 0.00166 -0.00090 -0.00020 184 4XZ -0.00191 -0.00041 -0.00026 0.00117 0.00001 185 4YZ 0.00756 -0.00060 0.00198 -0.00177 -0.00019 186 22 H 1S 0.03671 0.00040 0.01850 -0.00783 -0.00056 187 2S 0.07220 -0.00580 0.03553 -0.01814 -0.00108 188 23 H 1S -0.03261 0.00389 -0.01344 0.01039 0.00146 189 2S -0.05536 0.00999 -0.02343 0.01635 0.00177 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00073 0.00144 43 4XY -0.00004 -0.00004 0.00068 44 4XZ -0.00003 -0.00005 -0.00035 0.00116 45 4YZ 0.00010 0.00018 -0.00004 0.00004 0.00068 46 4 C 1S 0.00124 0.00076 -0.00380 0.00413 0.00212 47 2S -0.00251 -0.00225 0.00733 -0.00795 -0.00413 48 2PX 0.00170 0.00092 -0.00733 0.00843 0.00655 49 2PY 0.00921 -0.00033 0.00315 0.00588 -0.00137 50 2PZ -0.00090 -0.00928 0.00627 0.00268 0.00085 51 3S -0.00649 0.00131 0.00649 -0.00799 -0.00299 52 3PX 0.00150 -0.00198 -0.00248 0.00487 0.00233 53 3PY 0.00159 0.00107 -0.00028 0.00382 0.00048 54 3PZ -0.00086 -0.00570 0.00268 0.00310 0.00109 55 4XX -0.00058 -0.00001 -0.00034 0.00008 -0.00011 56 4YY 0.00076 -0.00023 0.00001 0.00011 0.00003 57 4ZZ -0.00007 0.00028 -0.00018 0.00018 0.00037 58 4XY 0.00035 -0.00057 0.00027 0.00003 -0.00013 59 4XZ 0.00037 -0.00008 -0.00013 0.00034 -0.00014 60 4YZ -0.00019 -0.00022 -0.00012 0.00039 0.00008 61 5 H 1S -0.00239 0.00034 -0.00108 -0.00053 0.00044 62 2S -0.00326 0.00000 -0.00039 -0.00162 -0.00015 63 6 H 1S -0.00418 0.00250 -0.00349 -0.00128 0.00187 64 2S -0.00410 0.00328 -0.00492 0.00132 0.00275 65 7 C 1S -0.00124 0.00096 0.00086 -0.00014 0.00058 66 2S 0.00282 -0.00190 -0.00139 0.00012 -0.00089 67 2PX 0.00096 -0.00180 -0.00102 0.00105 -0.00069 68 2PY -0.00725 0.00215 0.00615 0.00108 0.00369 69 2PZ 0.00077 -0.00130 -0.00030 0.00023 -0.00034 70 3S 0.00599 -0.00530 -0.00177 0.00006 -0.00194 71 3PX 0.00016 0.00045 -0.00035 -0.00038 -0.00038 72 3PY -0.00467 0.00092 0.00220 0.00102 0.00146 73 3PZ 0.00007 -0.00120 -0.00043 0.00014 -0.00046 74 4XX -0.00020 0.00017 0.00021 -0.00004 0.00011 75 4YY 0.00014 -0.00013 -0.00034 0.00020 -0.00021 76 4ZZ -0.00018 0.00012 0.00022 -0.00007 0.00018 77 4XY 0.00020 -0.00004 0.00014 -0.00016 0.00013 78 4XZ 0.00010 -0.00022 -0.00008 0.00005 -0.00005 79 4YZ 0.00008 0.00023 0.00017 -0.00009 0.00005 80 8 H 1S -0.00131 0.00023 0.00084 0.00026 0.00059 81 2S -0.00220 0.00092 0.00058 -0.00003 0.00056 82 9 C 1S 0.00110 -0.00072 0.00266 -0.00468 0.00177 83 2S -0.00312 -0.00006 -0.00572 0.00944 -0.00360 84 2PX -0.00441 -0.00087 -0.00554 0.00819 -0.00449 85 2PY 0.00806 -0.00251 -0.00403 -0.00622 -0.00264 86 2PZ -0.00084 -0.00862 -0.00617 0.00150 -0.00257 87 3S -0.00524 0.00101 -0.00602 0.01040 -0.00242 88 3PX -0.00252 0.00042 -0.00176 0.00321 -0.00253 89 3PY 0.00212 0.00007 -0.00159 -0.00354 -0.00081 90 3PZ -0.00104 -0.00283 -0.00280 0.00111 -0.00016 91 4XX -0.00024 -0.00036 0.00027 -0.00045 -0.00017 92 4YY 0.00088 -0.00036 -0.00017 -0.00016 -0.00006 93 4ZZ -0.00038 0.00067 0.00027 0.00015 0.00048 94 4XY -0.00030 0.00016 0.00018 -0.00025 0.00008 95 4XZ -0.00016 0.00004 -0.00038 0.00046 -0.00004 96 4YZ -0.00026 0.00036 0.00013 0.00011 0.00002 97 10 H 1S -0.00317 0.00628 0.00255 0.00376 0.00160 98 2S -0.00284 0.00663 0.00326 0.00044 0.00314 99 11 H 1S 0.01706 -0.00935 -0.00076 -0.00008 0.00108 100 2S 0.01612 -0.00794 -0.00068 -0.00028 0.00071 101 12 H 1S 0.00021 0.00029 -0.00010 -0.00003 0.00014 102 2S 0.00092 -0.00033 -0.00029 -0.00005 0.00013 103 13 C 1S 0.00162 -0.00584 0.00023 0.00065 -0.00324 104 2S -0.00335 0.01041 -0.00057 -0.00120 0.00626 105 2PX -0.00026 0.00164 0.00121 0.01120 0.00072 106 2PY 0.00794 -0.00795 -0.00036 0.00055 0.00528 107 2PZ 0.00261 -0.00376 0.00090 0.00121 -0.00933 108 3S -0.00625 0.01306 -0.00059 -0.00184 0.00695 109 3PX -0.00001 0.00068 0.00089 0.00531 0.00035 110 3PY 0.00293 -0.00417 0.00010 0.00032 0.00230 111 3PZ 0.00193 -0.00290 0.00003 0.00061 -0.00509 112 4XX -0.00025 0.00015 0.00008 -0.00008 -0.00047 113 4YY 0.00082 -0.00048 -0.00006 -0.00002 0.00017 114 4ZZ -0.00042 0.00005 -0.00004 0.00012 -0.00003 115 4XY -0.00004 -0.00003 -0.00004 -0.00040 -0.00003 116 4XZ -0.00002 0.00016 -0.00033 0.00084 -0.00003 117 4YZ 0.00041 -0.00022 -0.00004 0.00002 0.00026 118 14 H 1S -0.00268 0.00338 0.00026 -0.00696 -0.00211 119 2S -0.00177 -0.00003 0.00177 -0.00636 -0.00316 120 15 H 1S -0.00285 0.00511 0.00019 0.00623 -0.00201 121 2S -0.00229 0.00172 -0.00050 0.00676 -0.00311 122 16 C 1S -0.00136 0.00006 0.00011 0.00029 -0.00116 123 2S 0.00286 -0.00053 -0.00034 -0.00067 0.00208 124 2PX 0.00007 0.00065 0.00006 -0.00101 -0.00003 125 2PY -0.00709 0.00337 0.00060 -0.00031 -0.00762 126 2PZ -0.00089 -0.00030 0.00023 0.00133 -0.00135 127 3S 0.00531 -0.00075 -0.00012 -0.00147 0.00257 128 3PX 0.00016 0.00007 -0.00001 -0.00016 -0.00003 129 3PY -0.00516 0.00311 0.00032 -0.00067 -0.00327 130 3PZ -0.00009 -0.00063 0.00009 0.00072 -0.00068 131 4XX -0.00016 -0.00003 0.00002 0.00008 -0.00027 132 4YY 0.00004 0.00026 -0.00004 -0.00006 0.00032 133 4ZZ -0.00008 -0.00005 0.00000 -0.00001 -0.00020 134 4XY 0.00003 -0.00001 -0.00006 -0.00038 -0.00002 135 4XZ -0.00001 0.00010 -0.00001 -0.00012 -0.00002 136 4YZ -0.00016 0.00013 -0.00002 0.00000 0.00022 137 17 H 1S -0.00108 0.00021 0.00004 0.00143 -0.00106 138 2S -0.00164 0.00010 -0.00016 0.00275 -0.00104 139 18 H 1S -0.00104 0.00095 0.00011 -0.00101 -0.00122 140 2S -0.00192 0.00083 0.00012 -0.00109 -0.00120 141 19 O 1S -0.00004 0.00024 -0.00008 0.00037 0.00030 142 2S 0.00011 -0.00052 0.00045 -0.00080 -0.00033 143 2PX -0.00230 -0.00259 0.00318 -0.00269 0.00129 144 2PY 0.00009 0.00015 -0.00002 -0.00018 0.00070 145 2PZ -0.00015 0.00050 0.00149 -0.00089 0.00040 146 3S 0.00111 -0.00067 0.00097 -0.00331 -0.00233 147 3PX -0.00150 -0.00103 0.00273 -0.00254 0.00051 148 3PY -0.00008 -0.00012 0.00018 -0.00006 0.00032 149 3PZ 0.00007 0.00027 0.00146 -0.00085 0.00070 150 4XX -0.00024 -0.00014 -0.00015 0.00037 0.00002 151 4YY 0.00010 -0.00004 0.00001 0.00003 0.00012 152 4ZZ -0.00006 0.00017 0.00011 0.00005 0.00017 153 4XY 0.00008 -0.00017 -0.00001 -0.00018 -0.00004 154 4XZ 0.00002 -0.00011 -0.00003 -0.00012 0.00001 155 4YZ -0.00012 0.00004 0.00010 0.00003 0.00004 156 20 O 1S 0.00003 -0.00029 -0.00005 0.00007 0.00002 157 2S -0.00033 0.00055 0.00022 0.00014 0.00000 158 2PX -0.00164 0.00261 0.00162 -0.00053 0.00111 159 2PY 0.00187 -0.00145 -0.00190 -0.00071 -0.00077 160 2PZ 0.00108 0.00098 -0.00033 -0.00077 0.00003 161 3S 0.00028 0.00222 -0.00046 -0.00081 -0.00043 162 3PX -0.00123 0.00236 0.00107 -0.00051 0.00076 163 3PY 0.00164 -0.00124 -0.00159 -0.00035 -0.00062 164 3PZ 0.00077 0.00068 -0.00020 -0.00049 0.00014 165 4XX -0.00009 -0.00007 0.00007 0.00004 0.00006 166 4YY -0.00008 -0.00001 0.00008 0.00009 0.00005 167 4ZZ -0.00009 -0.00006 -0.00003 0.00010 0.00002 168 4XY -0.00013 -0.00004 0.00004 0.00008 0.00002 169 4XZ 0.00001 0.00002 -0.00001 0.00001 0.00000 170 4YZ 0.00007 -0.00006 -0.00004 -0.00003 -0.00004 171 21 C 1S 0.00026 -0.00019 -0.00015 -0.00021 -0.00023 172 2S -0.00071 0.00059 0.00053 0.00085 0.00051 173 2PX -0.00003 0.00125 0.00041 0.00087 0.00017 174 2PY -0.00053 -0.00094 0.00063 -0.00055 -0.00003 175 2PZ 0.00085 -0.00045 -0.00033 -0.00018 -0.00028 176 3S -0.00116 0.00103 0.00070 0.00142 0.00060 177 3PX -0.00013 0.00070 0.00059 0.00001 0.00027 178 3PY 0.00020 -0.00087 0.00011 -0.00047 -0.00008 179 3PZ 0.00052 0.00008 0.00024 -0.00048 0.00010 180 4XX -0.00008 -0.00008 0.00011 -0.00021 0.00009 181 4YY 0.00011 0.00007 -0.00010 0.00005 -0.00007 182 4ZZ 0.00001 -0.00006 -0.00008 0.00011 -0.00002 183 4XY -0.00004 0.00009 -0.00003 0.00011 -0.00001 184 4XZ -0.00005 -0.00002 -0.00002 0.00002 0.00000 185 4YZ 0.00009 0.00006 -0.00013 0.00003 -0.00003 186 22 H 1S 0.00024 -0.00021 -0.00027 0.00046 -0.00020 187 2S 0.00048 -0.00082 -0.00098 0.00052 -0.00064 188 23 H 1S -0.00049 -0.00037 0.00043 -0.00077 0.00034 189 2S -0.00019 -0.00024 0.00079 -0.00167 0.00041 46 47 48 49 50 46 4 C 1S 2.05399 47 2S -0.06274 0.32469 48 2PX -0.00266 -0.00112 0.38944 49 2PY -0.00303 0.00582 -0.00526 0.42584 50 2PZ 0.00125 0.00232 -0.02647 0.00358 0.35073 51 3S -0.17163 0.26593 0.00433 -0.02339 -0.00598 52 3PX 0.00291 0.00557 0.15541 0.00884 0.04144 53 3PY 0.00439 -0.02373 0.01484 0.13742 -0.00296 54 3PZ -0.00086 -0.00242 0.04229 -0.00239 0.21445 55 4XX -0.01737 -0.00269 -0.00046 -0.01452 -0.00068 56 4YY -0.01751 -0.00161 0.00371 0.01152 -0.00164 57 4ZZ -0.01249 -0.01264 0.00009 -0.00391 0.00081 58 4XY 0.00233 -0.00445 -0.01120 0.00342 0.01229 59 4XZ 0.00372 -0.00758 -0.00067 0.00847 -0.00070 60 4YZ -0.00113 0.00230 0.01235 -0.00178 0.00676 61 5 H 1S 0.01310 -0.02680 -0.01741 -0.04208 0.00916 62 2S 0.01608 -0.02719 -0.04659 -0.07988 0.02215 63 6 H 1S -0.06201 0.11618 0.19311 -0.14939 -0.09748 64 2S -0.01602 0.03021 0.17512 -0.12964 -0.08743 65 7 C 1S -0.00168 0.00294 -0.01059 0.00237 -0.01214 66 2S 0.00267 -0.00444 0.02341 -0.00465 0.03134 67 2PX 0.00576 -0.01037 0.03006 -0.01241 0.03324 68 2PY -0.00357 0.00849 -0.00865 -0.00674 0.02061 69 2PZ 0.00137 -0.00048 0.01259 -0.00453 0.02027 70 3S 0.00682 -0.01184 0.04292 -0.01454 0.05523 71 3PX 0.00140 -0.00554 0.00596 -0.00609 -0.00386 72 3PY -0.00273 0.00758 0.00095 -0.00160 0.02972 73 3PZ 0.00395 -0.00339 0.00372 -0.01616 0.01276 74 4XX 0.00021 -0.00060 -0.00207 -0.00186 -0.00286 75 4YY -0.00014 0.00045 0.00134 0.00159 0.00180 76 4ZZ -0.00015 0.00029 -0.00020 -0.00044 0.00042 77 4XY -0.00003 0.00053 0.00069 0.00003 0.00188 78 4XZ 0.00044 -0.00051 0.00218 -0.00080 0.00282 79 4YZ -0.00028 0.00055 -0.00079 0.00062 -0.00014 80 8 H 1S -0.00016 0.00007 -0.00104 -0.00174 0.00277 81 2S 0.00076 -0.00152 -0.01463 -0.00842 -0.02330 82 9 C 1S -0.00392 0.00657 -0.01416 -0.00338 -0.00130 83 2S 0.00751 -0.01603 0.03444 0.00884 0.00307 84 2PX 0.00801 -0.02325 0.02212 0.00400 -0.01171 85 2PY -0.00324 0.00752 -0.01292 -0.00277 0.00086 86 2PZ 0.00350 -0.00504 0.01519 0.00366 -0.01803 87 3S 0.01321 -0.02471 0.07866 0.00590 0.03273 88 3PX 0.00762 -0.00710 -0.00376 -0.00155 -0.01715 89 3PY -0.00249 0.00772 -0.02094 -0.00353 -0.01166 90 3PZ 0.00184 -0.00857 0.02976 -0.01151 -0.00690 91 4XX -0.00216 0.00451 -0.01137 -0.00446 -0.00005 92 4YY 0.00031 -0.00124 0.00408 0.00166 0.00115 93 4ZZ 0.00044 -0.00170 0.00468 0.00074 0.00096 94 4XY -0.00042 0.00099 -0.00144 -0.00104 0.00159 95 4XZ 0.00116 -0.00240 0.00351 0.00099 0.00030 96 4YZ 0.00004 0.00011 -0.00003 -0.00097 0.00226 97 10 H 1S 0.00207 -0.00664 0.01538 0.00152 0.01475 98 2S 0.00134 -0.00536 0.01006 -0.00862 -0.00282 99 11 H 1S 0.00890 -0.01774 0.01759 0.03275 -0.01020 100 2S 0.00911 -0.01736 0.02912 0.05998 -0.01689 101 12 H 1S -0.00794 0.01690 -0.00172 0.02937 0.00057 102 2S -0.01070 0.02254 -0.01004 0.05364 0.00616 103 13 C 1S -0.00286 0.00491 -0.00394 -0.00194 0.01042 104 2S 0.00451 -0.01372 0.01096 0.00488 -0.02665 105 2PX 0.00719 -0.01974 0.01276 0.00917 -0.01297 106 2PY -0.00107 0.00356 -0.00155 0.00198 0.00268 107 2PZ -0.00927 0.02515 -0.03431 -0.00677 0.01257 108 3S 0.01127 -0.01691 0.00807 -0.00016 -0.06511 109 3PX 0.00673 -0.00961 0.00504 0.01306 0.00290 110 3PY -0.00114 0.00664 -0.00257 0.00009 0.02277 111 3PZ -0.00894 0.01631 -0.03118 0.00306 0.01015 112 4XX -0.00105 0.00171 -0.00107 -0.00097 0.00208 113 4YY 0.00023 -0.00101 0.00129 0.00139 -0.00355 114 4ZZ -0.00040 0.00032 -0.00213 -0.00212 0.00211 115 4XY -0.00024 0.00067 -0.00010 0.00030 0.00027 116 4XZ 0.00167 -0.00388 0.00559 0.00301 -0.00749 117 4YZ 0.00024 -0.00091 0.00289 0.00141 0.00075 118 14 H 1S -0.00778 0.01910 -0.02452 -0.01325 0.01590 119 2S -0.01010 0.02765 -0.03613 -0.01877 0.05425 120 15 H 1S 0.00361 -0.00996 0.00479 0.00458 -0.02002 121 2S 0.00392 -0.00964 0.01946 -0.00110 -0.00759 122 16 C 1S -0.00191 0.00372 0.00216 0.00181 0.01473 123 2S 0.00368 -0.00597 -0.00780 -0.00423 -0.03305 124 2PX 0.00113 -0.00319 -0.00813 -0.00456 -0.02088 125 2PY -0.00363 0.00781 -0.01989 -0.00818 -0.00039 126 2PZ -0.00519 0.00797 0.01741 0.01305 0.05454 127 3S 0.00679 -0.01569 -0.01125 -0.01141 -0.07430 128 3PX -0.00107 -0.00030 0.00198 0.00526 -0.00606 129 3PY -0.00238 0.00678 -0.02261 -0.00458 -0.01043 130 3PZ -0.00344 0.00583 0.00896 0.01291 0.03048 131 4XX -0.00032 0.00050 0.00081 0.00002 0.00314 132 4YY -0.00019 0.00030 -0.00059 0.00139 -0.00208 133 4ZZ 0.00044 -0.00070 -0.00032 -0.00223 -0.00034 134 4XY 0.00002 0.00021 -0.00096 -0.00104 -0.00102 135 4XZ -0.00005 0.00021 -0.00115 0.00043 -0.00305 136 4YZ 0.00021 -0.00089 0.00135 -0.00028 0.00108 137 17 H 1S -0.00036 0.00001 0.00870 0.00134 0.02059 138 2S 0.00013 -0.00264 0.02490 0.00356 0.03953 139 18 H 1S -0.00052 0.00081 -0.00547 -0.00258 -0.00345 140 2S -0.00083 0.00162 0.00292 -0.00739 0.01825 141 19 O 1S 0.00129 -0.00334 0.00786 0.00278 0.00033 142 2S -0.00361 0.00747 -0.01419 -0.00733 0.00296 143 2PX -0.01063 0.02737 -0.04397 -0.01897 0.01279 144 2PY 0.00086 0.00524 -0.00445 0.00059 -0.00379 145 2PZ -0.00099 -0.00132 0.00185 -0.00260 0.01763 146 3S -0.00374 0.01798 -0.06140 -0.01306 -0.01752 147 3PX -0.00721 0.02157 -0.04381 -0.01195 0.00240 148 3PY 0.00040 0.00458 -0.00854 -0.00104 -0.00456 149 3PZ -0.00208 0.00061 0.00325 -0.00273 0.01950 150 4XX 0.00008 -0.00081 0.00286 0.00050 0.00080 151 4YY -0.00032 -0.00013 0.00122 -0.00003 0.00110 152 4ZZ -0.00026 -0.00067 0.00185 -0.00051 0.00169 153 4XY -0.00039 0.00135 -0.00209 -0.00059 0.00030 154 4XZ -0.00007 -0.00009 0.00035 0.00002 0.00010 155 4YZ -0.00005 -0.00011 0.00024 -0.00034 0.00089 156 20 O 1S -0.00024 0.00111 0.00127 0.00023 0.00414 157 2S 0.00092 -0.00320 -0.00126 -0.00143 -0.00615 158 2PX -0.00243 0.00346 -0.02313 -0.00063 -0.02629 159 2PY 0.00231 -0.00158 0.00439 -0.00069 -0.00108 160 2PZ -0.00027 -0.00156 -0.00190 0.00059 -0.00258 161 3S 0.00043 -0.00555 -0.01050 0.00049 -0.03722 162 3PX -0.00239 0.00261 -0.01937 0.00228 -0.02821 163 3PY 0.00202 -0.00219 0.00639 0.00075 0.00018 164 3PZ -0.00035 -0.00074 0.00025 0.00096 0.00060 165 4XX -0.00004 0.00019 0.00069 -0.00019 0.00232 166 4YY 0.00003 -0.00001 0.00040 -0.00011 0.00139 167 4ZZ 0.00027 -0.00046 0.00072 -0.00047 0.00078 168 4XY 0.00008 -0.00010 0.00067 -0.00020 0.00129 169 4XZ 0.00003 -0.00007 0.00037 0.00004 0.00026 170 4YZ -0.00002 0.00016 -0.00014 0.00023 -0.00022 171 21 C 1S -0.00033 0.00022 -0.00127 -0.00138 -0.00008 172 2S 0.00094 -0.00182 0.00458 0.00076 0.00212 173 2PX 0.00176 -0.00336 0.00675 0.00272 0.00193 174 2PY -0.00325 0.00535 -0.00857 -0.00410 0.00691 175 2PZ 0.00007 0.00034 -0.00475 -0.00064 -0.00843 176 3S 0.00114 -0.00173 0.00627 0.01145 -0.00355 177 3PX -0.00079 0.00128 -0.00098 0.00584 0.00095 178 3PY -0.00158 0.00366 -0.00613 -0.00228 0.00327 179 3PZ -0.00090 0.00153 -0.00805 -0.00166 -0.00582 180 4XX -0.00051 0.00112 -0.00221 -0.00111 -0.00006 181 4YY 0.00036 -0.00095 0.00174 0.00033 0.00072 182 4ZZ 0.00017 -0.00024 0.00072 0.00013 -0.00054 183 4XY 0.00013 -0.00066 0.00062 0.00043 -0.00103 184 4XZ 0.00008 -0.00028 0.00060 -0.00024 0.00059 185 4YZ 0.00028 -0.00035 0.00029 0.00044 -0.00131 186 22 H 1S 0.00087 -0.00076 0.00176 0.00108 -0.00306 187 2S 0.00145 -0.00189 0.00649 -0.00011 0.00017 188 23 H 1S -0.00206 0.00422 -0.00883 -0.00333 -0.00039 189 2S -0.00382 0.00747 -0.01736 -0.00406 -0.00176 51 52 53 54 55 51 3S 0.27551 52 3PX -0.01156 0.07832 53 3PY -0.01846 0.00832 0.05822 54 3PZ 0.00072 0.04664 -0.00033 0.14298 55 4XX -0.00044 -0.00008 -0.00361 -0.00014 0.00099 56 4YY -0.00254 0.00138 0.00281 -0.00047 -0.00040 57 4ZZ -0.00856 -0.00048 0.00002 0.00036 0.00026 58 4XY -0.00632 -0.00185 0.00037 0.00564 -0.00007 59 4XZ -0.00738 -0.00002 0.00265 -0.00025 -0.00024 60 4YZ 0.00222 0.00613 -0.00023 0.00633 0.00013 61 5 H 1S -0.04529 -0.00279 -0.02015 0.00132 0.00136 62 2S -0.04360 -0.01104 -0.03482 0.00406 0.00287 63 6 H 1S 0.11509 0.06152 -0.04592 -0.03080 0.00471 64 2S 0.04511 0.05296 -0.02970 -0.02556 0.00480 65 7 C 1S 0.00539 -0.00568 0.00374 -0.01052 -0.00013 66 2S -0.00632 0.01242 -0.00581 0.02568 0.00010 67 2PX -0.04539 0.03231 -0.01740 0.02687 0.00109 68 2PY 0.00589 0.00065 -0.00084 0.01612 0.00105 69 2PZ -0.01964 0.01502 -0.00315 0.01502 -0.00026 70 3S -0.02638 0.02536 -0.02311 0.04374 0.00001 71 3PX -0.00509 0.00169 -0.00529 0.00085 0.00043 72 3PY 0.00605 0.00843 0.00402 0.02020 0.00103 73 3PZ -0.01419 0.00784 -0.00979 0.00859 0.00051 74 4XX 0.00019 -0.00234 0.00010 -0.00128 0.00000 75 4YY 0.00041 0.00179 0.00105 0.00096 0.00002 76 4ZZ 0.00043 -0.00010 -0.00091 -0.00024 0.00001 77 4XY 0.00082 0.00030 -0.00037 0.00141 -0.00020 78 4XZ -0.00418 0.00265 -0.00156 0.00184 0.00004 79 4YZ 0.00111 -0.00044 0.00019 -0.00045 -0.00019 80 8 H 1S 0.00703 -0.00302 -0.00240 0.00219 0.00078 81 2S 0.00376 -0.01070 -0.00493 -0.01816 0.00116 82 9 C 1S 0.01390 -0.01498 -0.00639 -0.00338 -0.00162 83 2S -0.02868 0.03186 0.01123 0.00870 0.00330 84 2PX -0.01713 0.01618 0.02648 0.00480 0.00826 85 2PY 0.01149 -0.00895 -0.00558 -0.00851 -0.00204 86 2PZ -0.02251 0.01669 0.00822 -0.00700 0.00487 87 3S -0.01083 0.04874 0.02559 0.03564 0.00348 88 3PX 0.00032 -0.00234 0.00314 -0.00617 0.00265 89 3PY 0.01413 -0.01139 0.00000 -0.01436 -0.00071 90 3PZ -0.00387 0.01214 0.00338 0.00278 0.00228 91 4XX -0.00039 -0.00262 -0.00208 -0.00248 0.00022 92 4YY -0.00059 0.00100 -0.00002 0.00139 -0.00022 93 4ZZ 0.00211 0.00034 0.00072 0.00166 -0.00017 94 4XY 0.00185 -0.00106 -0.00145 0.00085 -0.00016 95 4XZ -0.00328 0.00253 0.00303 0.00046 0.00045 96 4YZ -0.00043 0.00067 -0.00007 0.00134 -0.00002 97 10 H 1S 0.00526 0.00453 0.00153 0.01347 -0.00133 98 2S 0.01677 -0.00796 -0.00318 0.00183 -0.00192 99 11 H 1S -0.06392 0.01713 -0.00175 -0.00985 -0.00300 100 2S -0.05682 0.01818 0.00305 -0.01093 -0.00465 101 12 H 1S 0.05753 -0.00349 0.03075 0.00152 -0.00071 102 2S 0.05641 -0.00412 0.03882 0.00255 -0.00118 103 13 C 1S 0.00839 -0.00318 -0.00113 0.01127 -0.00015 104 2S -0.00539 -0.00001 0.00898 -0.02178 -0.00052 105 2PX -0.02893 0.01281 0.02071 -0.01342 -0.00066 106 2PY -0.00562 0.00754 0.00153 0.00294 -0.00058 107 2PZ 0.00290 -0.00237 -0.03505 0.01455 0.00024 108 3S 0.01165 -0.01143 0.01491 -0.04493 -0.00042 109 3PX -0.01327 0.00630 0.01216 -0.00041 -0.00070 110 3PY 0.01025 0.00392 0.00265 0.01611 -0.00007 111 3PZ -0.00815 -0.00007 -0.01372 0.00451 0.00068 112 4XX 0.00165 -0.00022 -0.00175 0.00164 0.00003 113 4YY -0.00237 0.00038 -0.00018 -0.00209 -0.00017 114 4ZZ 0.00058 -0.00050 0.00081 0.00075 0.00029 115 4XY 0.00115 -0.00051 -0.00075 0.00043 0.00002 116 4XZ -0.00419 0.00208 0.00245 -0.00392 0.00008 117 4YZ 0.00018 0.00085 0.00186 0.00097 -0.00009 118 14 H 1S 0.02228 -0.01307 -0.02351 0.01038 0.00038 119 2S 0.03300 -0.01583 -0.02963 0.03484 -0.00001 120 15 H 1S -0.01807 0.00667 0.00324 -0.01408 0.00021 121 2S -0.01877 0.01466 0.00113 -0.00158 0.00100 122 16 C 1S 0.00367 0.00351 0.00167 0.01063 0.00014 123 2S -0.01587 -0.00533 -0.00777 -0.02544 -0.00021 124 2PX -0.00202 -0.01182 -0.01018 -0.01574 -0.00002 125 2PY 0.01740 -0.01509 -0.00490 -0.00274 0.00142 126 2PZ 0.05674 0.00183 0.02801 0.05488 0.00026 127 3S -0.03267 -0.01322 -0.01649 -0.05266 -0.00091 128 3PX -0.00128 -0.00143 -0.00203 -0.00448 -0.00014 129 3PY 0.01654 -0.01529 -0.00002 -0.00960 0.00101 130 3PZ 0.02780 0.00122 0.01597 0.03003 -0.00012 131 4XX 0.00228 0.00014 0.00076 0.00281 0.00005 132 4YY 0.00139 -0.00039 0.00137 -0.00155 -0.00005 133 4ZZ -0.00255 0.00010 -0.00190 -0.00051 0.00007 134 4XY 0.00070 -0.00108 -0.00107 -0.00064 0.00003 135 4XZ -0.00021 -0.00075 -0.00030 -0.00214 0.00001 136 4YZ 0.00021 0.00007 0.00099 0.00108 0.00003 137 17 H 1S 0.01201 0.00478 0.01096 0.01843 0.00037 138 2S 0.00982 0.01520 0.01482 0.03149 0.00050 139 18 H 1S 0.01513 -0.01064 -0.00083 0.00122 0.00036 140 2S 0.01419 -0.00283 -0.00167 0.01613 0.00065 141 19 O 1S -0.00221 0.00310 0.00642 0.00143 0.00023 142 2S -0.00157 -0.00164 -0.01457 -0.00137 -0.00044 143 2PX 0.04393 -0.02979 -0.03404 0.00727 -0.00349 144 2PY -0.05515 0.02879 0.00124 -0.01493 -0.00017 145 2PZ 0.07130 -0.03277 -0.01418 0.02851 -0.00069 146 3S 0.01686 -0.02939 -0.02592 -0.02044 -0.00067 147 3PX 0.03509 -0.02876 -0.02476 -0.00027 -0.00246 148 3PY -0.03691 0.01709 -0.00124 -0.01218 -0.00014 149 3PZ 0.05325 -0.02253 -0.01261 0.02451 -0.00115 150 4XX -0.00013 0.00134 0.00019 0.00130 0.00011 151 4YY -0.00358 0.00235 0.00061 0.00019 0.00000 152 4ZZ -0.00017 0.00067 0.00030 0.00134 -0.00002 153 4XY 0.00090 -0.00078 -0.00127 -0.00025 -0.00017 154 4XZ 0.00119 -0.00051 0.00004 0.00044 0.00005 155 4YZ 0.00220 -0.00090 -0.00051 0.00126 0.00003 156 20 O 1S -0.00455 0.00268 -0.00246 0.00258 -0.00007 157 2S 0.01072 -0.00584 0.00627 -0.00283 0.00028 158 2PX 0.03244 -0.02424 0.01113 -0.02079 -0.00028 159 2PY -0.03311 0.02396 -0.00974 -0.01206 -0.00006 160 2PZ 0.01262 0.00024 -0.00280 -0.00824 -0.00002 161 3S 0.01971 -0.01758 0.00825 -0.02366 -0.00008 162 3PX 0.02416 -0.01993 0.00929 -0.02119 -0.00026 163 3PY -0.02708 0.01927 -0.00640 -0.00769 -0.00001 164 3PZ 0.01214 0.00025 -0.00105 -0.00433 -0.00004 165 4XX 0.00040 0.00060 -0.00036 0.00162 0.00001 166 4YY 0.00063 -0.00033 0.00046 0.00147 0.00002 167 4ZZ -0.00149 0.00097 -0.00022 0.00038 0.00009 168 4XY -0.00155 0.00125 -0.00061 0.00090 0.00006 169 4XZ -0.00052 0.00052 -0.00009 0.00007 0.00000 170 4YZ -0.00026 -0.00015 0.00008 -0.00003 -0.00004 171 21 C 1S 0.00294 -0.00201 -0.00102 -0.00008 -0.00012 172 2S -0.00679 0.00405 0.00317 0.00239 0.00039 173 2PX -0.01867 0.00882 0.00791 0.00163 0.00061 174 2PY 0.02007 -0.01209 -0.00373 0.00665 -0.00041 175 2PZ -0.00643 -0.00182 0.00068 -0.00950 -0.00046 176 3S -0.00698 0.00410 0.00691 -0.00106 0.00019 177 3PX -0.00146 0.00038 0.00359 0.00087 -0.00003 178 3PY -0.00220 0.00048 -0.00362 -0.00038 -0.00019 179 3PZ 0.00814 -0.00785 -0.00246 -0.00579 -0.00064 180 4XX 0.00401 -0.00227 -0.00133 -0.00007 -0.00015 181 4YY 0.00021 0.00061 0.00003 0.00091 0.00010 182 4ZZ -0.00434 0.00182 0.00098 -0.00083 0.00005 183 4XY 0.00108 -0.00060 0.00137 -0.00044 0.00007 184 4XZ 0.00090 -0.00006 -0.00039 0.00059 0.00003 185 4YZ -0.00368 0.00207 0.00065 -0.00190 0.00008 186 22 H 1S -0.01791 0.00645 0.00456 -0.00458 0.00015 187 2S -0.03063 0.01431 0.00635 -0.00251 0.00070 188 23 H 1S 0.01976 -0.01024 -0.00642 0.00017 -0.00056 189 2S 0.03091 -0.01777 -0.00905 -0.00133 -0.00104 56 57 58 59 60 56 4YY 0.00088 57 4ZZ 0.00001 0.00081 58 4XY 0.00004 0.00014 0.00146 59 4XZ 0.00032 0.00007 0.00026 0.00054 60 4YZ -0.00001 -0.00017 -0.00040 -0.00005 0.00087 61 5 H 1S 0.00145 0.00116 0.00832 -0.00015 -0.00416 62 2S -0.00152 0.00184 0.00860 -0.00061 -0.00421 63 6 H 1S -0.00243 -0.00321 -0.01271 -0.00626 0.00649 64 2S -0.00209 -0.00026 -0.01187 -0.00422 0.00597 65 7 C 1S -0.00005 -0.00009 -0.00035 -0.00029 -0.00006 66 2S 0.00029 0.00029 0.00105 0.00037 0.00002 67 2PX -0.00027 -0.00005 0.00055 0.00065 -0.00012 68 2PY -0.00149 0.00034 0.00112 -0.00099 0.00099 69 2PZ 0.00030 -0.00003 0.00045 -0.00002 -0.00067 70 3S 0.00145 -0.00047 0.00361 0.00168 0.00118 71 3PX -0.00008 0.00006 -0.00050 0.00015 -0.00057 72 3PY -0.00143 0.00020 0.00084 -0.00073 0.00109 73 3PZ -0.00016 0.00003 0.00131 0.00020 -0.00013 74 4XX 0.00009 -0.00002 -0.00042 -0.00009 0.00000 75 4YY -0.00004 -0.00003 0.00016 0.00008 0.00003 76 4ZZ -0.00008 0.00005 0.00020 -0.00003 0.00006 77 4XY 0.00006 0.00007 0.00012 -0.00001 -0.00014 78 4XZ -0.00002 0.00000 0.00013 0.00004 0.00002 79 4YZ 0.00004 0.00006 0.00005 0.00000 -0.00017 80 8 H 1S -0.00054 0.00009 0.00067 -0.00002 0.00092 81 2S -0.00083 0.00017 0.00035 -0.00014 0.00034 82 9 C 1S 0.00022 -0.00023 0.00002 -0.00049 -0.00119 83 2S -0.00083 -0.00033 -0.00018 0.00157 0.00256 84 2PX -0.00306 -0.00303 0.00041 0.00165 0.00365 85 2PY 0.00071 0.00006 0.00017 -0.00004 -0.00251 86 2PZ -0.00058 -0.00230 -0.00035 -0.00001 0.00257 87 3S -0.00180 0.00058 -0.00105 0.00107 0.00412 88 3PX -0.00114 -0.00098 -0.00004 0.00105 0.00065 89 3PY -0.00036 0.00040 -0.00008 -0.00060 -0.00207 90 3PZ -0.00045 -0.00031 -0.00123 -0.00041 0.00165 91 4XX -0.00023 -0.00019 0.00025 -0.00019 -0.00020 92 4YY 0.00029 -0.00004 0.00007 0.00014 0.00000 93 4ZZ 0.00000 0.00031 -0.00019 -0.00013 0.00004 94 4XY -0.00010 0.00009 -0.00012 -0.00011 -0.00010 95 4XZ -0.00019 -0.00008 -0.00001 -0.00002 0.00023 96 4YZ -0.00011 0.00006 -0.00002 0.00000 0.00003 97 10 H 1S -0.00024 0.00179 -0.00041 0.00013 0.00001 98 2S -0.00024 0.00247 -0.00143 -0.00097 -0.00124 99 11 H 1S 0.00669 -0.00057 0.00499 0.00188 -0.00258 100 2S 0.00698 -0.00099 0.00307 0.00313 -0.00153 101 12 H 1S -0.00103 -0.00037 0.00167 0.00023 -0.00093 102 2S -0.00095 -0.00067 0.00210 0.00028 -0.00125 103 13 C 1S 0.00034 -0.00141 0.00071 0.00061 0.00069 104 2S -0.00114 0.00253 -0.00161 -0.00154 -0.00117 105 2PX -0.00128 0.00289 -0.00094 -0.00039 -0.00093 106 2PY 0.00073 -0.00080 0.00169 0.00115 0.00115 107 2PZ 0.00250 -0.00639 0.00387 0.00691 0.00302 108 3S -0.00226 0.00336 -0.00309 -0.00193 -0.00231 109 3PX -0.00046 0.00130 0.00006 0.00002 -0.00043 110 3PY -0.00015 -0.00044 0.00167 0.00031 0.00077 111 3PZ 0.00108 -0.00365 0.00265 0.00331 0.00139 112 4XX 0.00004 -0.00023 0.00010 0.00020 0.00014 113 4YY 0.00028 -0.00002 0.00003 0.00016 -0.00007 114 4ZZ -0.00026 0.00012 0.00002 -0.00030 -0.00009 115 4XY 0.00004 -0.00010 0.00004 0.00002 0.00007 116 4XZ 0.00005 0.00009 -0.00032 0.00017 0.00006 117 4YZ 0.00014 0.00014 -0.00002 -0.00015 -0.00013 118 14 H 1S 0.00035 -0.00225 0.00134 0.00097 0.00062 119 2S 0.00021 -0.00237 0.00304 0.00083 0.00079 120 15 H 1S -0.00052 0.00024 -0.00058 0.00149 0.00026 121 2S -0.00034 -0.00046 -0.00055 0.00172 0.00157 122 16 C 1S -0.00015 -0.00040 0.00001 -0.00006 0.00026 123 2S 0.00033 0.00070 0.00031 0.00022 -0.00086 124 2PX -0.00053 0.00075 0.00049 -0.00027 -0.00047 125 2PY -0.00132 -0.00016 -0.00034 -0.00073 -0.00114 126 2PZ 0.00036 -0.00095 -0.00106 -0.00001 0.00028 127 3S 0.00145 0.00117 0.00030 0.00059 -0.00251 128 3PX -0.00009 0.00018 0.00010 0.00004 0.00025 129 3PY -0.00154 0.00024 -0.00036 -0.00089 -0.00138 130 3PZ 0.00037 -0.00058 -0.00103 -0.00013 0.00017 131 4XX 0.00002 -0.00007 -0.00004 -0.00001 0.00006 132 4YY -0.00007 0.00004 0.00005 -0.00002 -0.00013 133 4ZZ 0.00001 -0.00001 -0.00007 0.00001 0.00007 134 4XY 0.00001 -0.00004 0.00002 -0.00001 -0.00001 135 4XZ -0.00010 0.00006 0.00020 0.00000 -0.00029 136 4YZ -0.00006 0.00016 -0.00025 -0.00021 -0.00003 137 17 H 1S 0.00027 -0.00022 -0.00120 -0.00016 0.00044 138 2S 0.00025 -0.00027 -0.00191 -0.00022 0.00219 139 18 H 1S -0.00043 0.00040 0.00003 -0.00044 -0.00102 140 2S -0.00072 0.00031 0.00055 -0.00062 -0.00046 141 19 O 1S 0.00011 0.00011 -0.00015 0.00008 0.00035 142 2S -0.00010 0.00019 0.00030 -0.00025 -0.00056 143 2PX 0.00128 0.00175 0.00039 -0.00157 -0.00235 144 2PY 0.00049 0.00080 0.00003 0.00030 0.00055 145 2PZ 0.00062 0.00126 0.00039 -0.00023 -0.00099 146 3S -0.00047 -0.00071 0.00105 0.00000 -0.00266 147 3PX 0.00078 0.00100 0.00048 -0.00090 -0.00222 148 3PY 0.00037 0.00044 0.00009 0.00023 0.00028 149 3PZ 0.00068 0.00118 0.00040 -0.00033 -0.00080 150 4XX 0.00001 0.00002 -0.00005 0.00001 0.00018 151 4YY 0.00004 0.00006 0.00002 0.00000 0.00009 152 4ZZ -0.00003 0.00008 -0.00001 -0.00005 0.00003 153 4XY 0.00007 0.00007 0.00002 -0.00004 -0.00012 154 4XZ 0.00000 -0.00003 0.00001 -0.00001 0.00002 155 4YZ -0.00001 0.00005 0.00001 -0.00001 0.00001 156 20 O 1S -0.00007 0.00004 0.00036 0.00004 0.00003 157 2S 0.00006 -0.00009 -0.00070 -0.00009 0.00015 158 2PX 0.00029 0.00035 -0.00165 -0.00070 0.00064 159 2PY 0.00041 0.00023 0.00008 0.00050 0.00003 160 2PZ -0.00012 0.00010 0.00022 0.00028 0.00060 161 3S 0.00036 0.00008 -0.00299 -0.00029 -0.00101 162 3PX 0.00019 0.00019 -0.00179 -0.00054 0.00016 163 3PY 0.00036 0.00009 0.00024 0.00050 0.00015 164 3PZ -0.00004 0.00010 0.00025 0.00017 0.00071 165 4XX -0.00002 0.00002 0.00012 -0.00001 0.00005 166 4YY -0.00003 -0.00001 0.00007 0.00000 0.00007 167 4ZZ -0.00005 -0.00001 0.00007 0.00002 0.00011 168 4XY -0.00006 -0.00001 0.00009 0.00002 0.00001 169 4XZ 0.00000 0.00000 0.00001 0.00001 0.00001 170 4YZ 0.00003 0.00000 -0.00001 0.00000 -0.00006 171 21 C 1S -0.00002 -0.00014 -0.00006 -0.00009 -0.00013 172 2S -0.00017 0.00022 0.00016 0.00007 0.00040 173 2PX -0.00036 0.00006 0.00018 0.00032 0.00049 174 2PY -0.00032 -0.00037 0.00060 -0.00040 -0.00057 175 2PZ 0.00010 0.00008 -0.00028 -0.00012 -0.00054 176 3S -0.00016 0.00015 0.00005 0.00020 0.00029 177 3PX 0.00001 -0.00008 0.00008 0.00016 0.00014 178 3PY -0.00008 -0.00008 0.00047 -0.00010 -0.00026 179 3PZ 0.00017 0.00041 -0.00022 -0.00024 -0.00057 180 4XX 0.00008 0.00009 -0.00004 -0.00009 -0.00006 181 4YY -0.00004 -0.00002 0.00004 0.00007 0.00004 182 4ZZ -0.00003 -0.00005 -0.00001 0.00001 0.00003 183 4XY -0.00004 -0.00007 -0.00007 0.00000 0.00008 184 4XZ -0.00002 -0.00001 0.00001 0.00000 0.00002 185 4YZ -0.00001 -0.00002 -0.00004 0.00005 0.00011 186 22 H 1S -0.00010 -0.00016 -0.00007 0.00008 0.00005 187 2S -0.00022 -0.00071 0.00003 0.00028 0.00037 188 23 H 1S 0.00032 0.00024 -0.00012 -0.00035 -0.00030 189 2S 0.00053 0.00034 -0.00022 -0.00047 -0.00064 61 62 63 64 65 61 5 H 1S 0.21538 62 2S 0.16973 0.15412 63 6 H 1S -0.02168 -0.02569 0.21538 64 2S -0.02569 -0.03235 0.16973 0.15412 65 7 C 1S -0.00395 -0.00581 0.00002 0.00159 2.05238 66 2S 0.00909 0.01274 -0.00045 -0.00395 -0.05880 67 2PX 0.01280 0.02986 0.00341 -0.00168 -0.01343 68 2PY 0.00778 0.01540 -0.00194 -0.00158 0.00314 69 2PZ 0.01444 0.01844 -0.00056 -0.00360 0.00984 70 3S 0.02238 0.03025 -0.00244 -0.01179 -0.19346 71 3PX 0.00207 0.00577 0.00348 0.00327 -0.01796 72 3PY 0.00501 0.00910 -0.00177 -0.00187 0.01354 73 3PZ 0.02001 0.02333 -0.00069 -0.00466 -0.00348 74 4XX -0.00202 -0.00302 0.00116 0.00263 -0.01362 75 4YY 0.00006 -0.00010 -0.00054 -0.00109 -0.01456 76 4ZZ 0.00127 0.00192 -0.00028 -0.00088 -0.01654 77 4XY 0.00027 0.00065 -0.00057 -0.00132 -0.00058 78 4XZ 0.00117 0.00279 0.00001 -0.00067 -0.00013 79 4YZ 0.00017 0.00017 -0.00075 -0.00118 0.00209 80 8 H 1S -0.00005 0.00175 -0.00009 -0.00029 -0.05851 81 2S 0.00583 0.00720 0.00166 0.00127 -0.01276 82 9 C 1S 0.00002 0.00159 -0.00395 -0.00581 0.01044 83 2S -0.00045 -0.00395 0.00909 0.01274 -0.02187 84 2PX 0.00341 -0.00168 0.01280 0.02986 -0.00080 85 2PY 0.00194 0.00158 -0.00778 -0.01540 -0.06242 86 2PZ -0.00056 -0.00360 0.01444 0.01844 -0.00415 87 3S -0.00244 -0.01179 0.02238 0.03025 0.01433 88 3PX 0.00348 0.00327 0.00207 0.00577 0.00459 89 3PY 0.00177 0.00187 -0.00501 -0.00910 -0.00446 90 3PZ -0.00069 -0.00466 0.02001 0.02333 -0.00172 91 4XX 0.00116 0.00263 -0.00202 -0.00302 0.00286 92 4YY -0.00054 -0.00109 0.00006 -0.00010 -0.00751 93 4ZZ -0.00028 -0.00088 0.00127 0.00192 0.00234 94 4XY 0.00057 0.00132 -0.00027 -0.00065 -0.00033 95 4XZ 0.00001 -0.00067 0.00117 0.00279 -0.00033 96 4YZ 0.00075 0.00118 -0.00017 -0.00017 0.00065 97 10 H 1S -0.00009 -0.00029 -0.00005 0.00175 0.01005 98 2S 0.00166 0.00127 0.00583 0.00720 0.01225 99 11 H 1S -0.00964 -0.01680 -0.02042 -0.02513 -0.00686 100 2S -0.02043 -0.02606 -0.02128 -0.02619 -0.00969 101 12 H 1S -0.02042 -0.02513 -0.00964 -0.01680 0.00803 102 2S -0.02128 -0.02619 -0.02043 -0.02606 0.01086 103 13 C 1S -0.00050 0.00037 -0.00260 -0.00310 -0.00254 104 2S 0.00019 -0.00330 0.00725 0.01099 0.00516 105 2PX -0.00053 -0.00452 0.00100 0.01247 0.00064 106 2PY 0.00082 -0.00098 -0.00568 -0.01171 0.00226 107 2PZ -0.00092 0.01011 -0.01910 -0.04000 -0.00841 108 3S 0.00353 -0.00191 0.01575 0.01982 0.01212 109 3PX -0.00005 -0.00192 -0.00584 0.00005 0.00064 110 3PY 0.00209 0.00098 -0.00704 -0.01062 -0.00022 111 3PZ -0.00133 0.00537 -0.01688 -0.02654 -0.00436 112 4XX 0.00014 0.00068 -0.00031 -0.00122 -0.00040 113 4YY -0.00039 -0.00066 0.00003 -0.00033 -0.00006 114 4ZZ 0.00058 0.00055 0.00002 0.00091 0.00030 115 4XY -0.00010 0.00030 -0.00005 -0.00053 -0.00003 116 4XZ -0.00067 -0.00159 0.00225 0.00340 0.00011 117 4YZ -0.00091 -0.00212 0.00044 0.00114 0.00002 118 14 H 1S 0.00317 0.01091 -0.00675 -0.01821 -0.00174 119 2S 0.00797 0.01918 -0.01824 -0.03158 -0.00603 120 15 H 1S -0.00077 -0.00052 0.00203 0.00455 -0.00019 121 2S -0.00017 -0.00038 0.00857 0.01102 -0.00166 122 16 C 1S -0.00260 -0.00310 -0.00050 0.00037 -0.00252 123 2S 0.00725 0.01099 0.00019 -0.00330 0.00418 124 2PX 0.00100 0.01247 -0.00053 -0.00453 -0.00564 125 2PY 0.00568 0.01171 -0.00082 0.00098 0.00049 126 2PZ -0.01910 -0.04000 -0.00092 0.01011 -0.00707 127 3S 0.01575 0.01982 0.00353 -0.00191 0.00448 128 3PX -0.00584 0.00005 -0.00005 -0.00192 -0.00604 129 3PY 0.00704 0.01062 -0.00209 -0.00098 0.00022 130 3PZ -0.01688 -0.02654 -0.00133 0.00537 -0.00566 131 4XX -0.00031 -0.00122 0.00014 0.00068 -0.00053 132 4YY 0.00003 -0.00033 -0.00039 -0.00066 0.00025 133 4ZZ 0.00002 0.00091 0.00058 0.00055 -0.00113 134 4XY 0.00005 0.00053 0.00010 -0.00030 -0.00004 135 4XZ 0.00225 0.00340 -0.00067 -0.00159 -0.00155 136 4YZ -0.00044 -0.00114 0.00091 0.00212 -0.00003 137 17 H 1S -0.00675 -0.01821 0.00317 0.01091 0.00428 138 2S -0.01824 -0.03158 0.00797 0.01919 0.00442 139 18 H 1S 0.00203 0.00455 -0.00077 -0.00052 -0.00664 140 2S 0.00857 0.01102 -0.00017 -0.00038 -0.00816 141 19 O 1S -0.00105 -0.00271 0.00193 0.00380 -0.00109 142 2S 0.00251 0.00670 -0.00321 -0.00777 0.00446 143 2PX 0.00234 0.00932 -0.01312 -0.02874 0.00594 144 2PY -0.00018 0.00689 -0.00091 -0.00674 0.02071 145 2PZ -0.00147 -0.00486 -0.00622 -0.00653 -0.00188 146 3S 0.00743 0.01532 -0.01666 -0.02493 -0.00359 147 3PX 0.00278 0.00864 -0.01378 -0.02486 0.00420 148 3PY -0.00017 0.00506 -0.00189 -0.00629 0.01474 149 3PZ -0.00077 -0.00295 -0.00519 -0.00705 -0.00218 150 4XX -0.00031 -0.00063 0.00089 0.00109 0.00008 151 4YY -0.00014 0.00010 0.00023 0.00013 0.00135 152 4ZZ 0.00015 0.00015 0.00045 0.00074 0.00042 153 4XY 0.00012 0.00044 -0.00071 -0.00157 -0.00056 154 4XZ 0.00001 -0.00010 0.00014 0.00023 -0.00009 155 4YZ 0.00010 0.00010 -0.00006 0.00002 0.00049 156 20 O 1S 0.00193 0.00380 -0.00105 -0.00271 0.00372 157 2S -0.00321 -0.00777 0.00251 0.00670 -0.00729 158 2PX -0.01312 -0.02874 0.00234 0.00932 -0.05746 159 2PY 0.00091 0.00674 0.00018 -0.00689 0.02218 160 2PZ -0.00622 -0.00653 -0.00147 -0.00486 0.02145 161 3S -0.01666 -0.02493 0.00743 0.01532 0.02129 162 3PX -0.01378 -0.02486 0.00278 0.00864 -0.02506 163 3PY 0.00189 0.00629 0.00017 -0.00506 0.01653 164 3PZ -0.00519 -0.00705 -0.00077 -0.00295 0.00811 165 4XX 0.00089 0.00109 -0.00031 -0.00063 -0.00579 166 4YY 0.00023 0.00013 -0.00014 0.00010 -0.00081 167 4ZZ 0.00045 0.00074 0.00015 0.00015 0.00001 168 4XY 0.00071 0.00157 -0.00012 -0.00044 0.00430 169 4XZ 0.00014 0.00023 0.00001 -0.00010 0.00352 170 4YZ 0.00006 -0.00002 -0.00010 -0.00010 -0.00152 171 21 C 1S 0.00007 -0.00004 0.00007 -0.00004 -0.00308 172 2S 0.00082 0.00193 0.00082 0.00193 0.00555 173 2PX 0.00088 0.00386 0.00088 0.00386 0.01138 174 2PY 0.00340 0.00544 -0.00340 -0.00544 0.00176 175 2PZ 0.00012 0.00044 0.00012 0.00044 -0.00674 176 3S -0.00052 0.00094 -0.00052 0.00094 0.00985 177 3PX -0.00204 -0.00121 -0.00204 -0.00121 0.00953 178 3PY 0.00264 0.00545 -0.00264 -0.00545 0.00159 179 3PZ -0.00164 -0.00227 -0.00164 -0.00227 -0.00497 180 4XX -0.00034 -0.00086 -0.00034 -0.00086 -0.00197 181 4YY 0.00014 0.00031 0.00014 0.00031 0.00179 182 4ZZ 0.00046 0.00073 0.00046 0.00073 -0.00059 183 4XY -0.00051 -0.00122 0.00051 0.00122 -0.00084 184 4XZ 0.00013 0.00011 0.00013 0.00011 -0.00016 185 4YZ -0.00037 -0.00042 0.00037 0.00042 -0.00003 186 22 H 1S 0.00138 0.00275 0.00138 0.00275 -0.00121 187 2S 0.00331 0.00528 0.00331 0.00528 -0.00057 188 23 H 1S -0.00175 -0.00413 -0.00175 -0.00413 -0.00611 189 2S -0.00420 -0.00746 -0.00420 -0.00746 -0.00598 66 67 68 69 70 66 2S 0.32845 67 2PX 0.02703 0.33721 68 2PY -0.00491 0.03125 0.40986 69 2PZ -0.01368 0.04077 -0.02466 0.41110 70 3S 0.28562 0.06023 -0.03587 -0.02067 0.33641 71 3PX 0.03480 0.10401 0.01625 0.01504 0.04178 72 3PY -0.01286 0.02813 0.16582 -0.00733 -0.03832 73 3PZ -0.01044 0.02463 -0.00925 0.15444 0.00505 74 4XX -0.00741 -0.01031 0.00903 0.01752 -0.01155 75 4YY -0.00626 0.00260 -0.01858 -0.00146 -0.00364 76 4ZZ -0.00116 0.00178 0.01231 -0.01764 0.00298 77 4XY 0.00106 0.00932 -0.00079 -0.00046 0.00350 78 4XZ -0.00002 0.01842 -0.00060 -0.00040 0.00314 79 4YZ -0.00429 -0.00059 -0.00181 0.01358 -0.00597 80 8 H 1S 0.11574 -0.00451 0.10814 -0.25302 0.11083 81 2S 0.02891 -0.02123 0.09428 -0.21711 0.03416 82 9 C 1S -0.02187 -0.00080 0.06242 -0.00416 0.01433 83 2S 0.03291 -0.00075 -0.12884 0.00563 0.01439 84 2PX -0.00075 0.02754 0.00005 -0.00682 0.00372 85 2PY 0.12884 -0.00005 -0.33915 -0.00696 0.13494 86 2PZ 0.00563 -0.00682 0.00696 0.00740 0.02995 87 3S 0.01439 0.00372 -0.13494 0.02995 -0.03819 88 3PX -0.01168 0.01446 -0.00571 -0.00687 -0.00894 89 3PY 0.02681 -0.00287 -0.13627 -0.01219 0.01131 90 3PZ 0.01304 -0.00566 0.00679 0.01710 0.01336 91 4XX -0.00675 -0.00020 0.01293 -0.00146 -0.00638 92 4YY 0.01372 -0.00025 -0.01283 0.00000 0.01569 93 4ZZ -0.00573 0.00015 0.00878 -0.00105 -0.00831 94 4XY 0.00107 0.00741 0.00121 0.00198 0.00290 95 4XZ 0.00077 -0.00001 -0.00123 0.00033 -0.00036 96 4YZ -0.00081 0.00226 -0.00044 0.01121 -0.00347 97 10 H 1S -0.02228 0.00850 0.03212 0.01938 -0.05144 98 2S -0.02251 0.00744 0.05657 0.03289 -0.05068 99 11 H 1S 0.01345 0.00353 -0.03466 0.00251 0.04888 100 2S 0.01909 0.01126 -0.06570 0.01302 0.05777 101 12 H 1S -0.01790 -0.02713 -0.02593 -0.00712 -0.04485 102 2S -0.02003 -0.04118 -0.05931 -0.01713 -0.04572 103 13 C 1S 0.00511 0.00529 -0.00294 0.00464 0.01061 104 2S -0.00791 -0.00884 0.00333 -0.00797 -0.02802 105 2PX -0.00110 -0.00326 -0.00437 -0.00133 -0.01370 106 2PY -0.00498 -0.01221 -0.00712 -0.00988 -0.00772 107 2PZ 0.01279 0.01226 -0.01374 0.01074 0.07535 108 3S -0.02538 -0.03596 0.02519 -0.02211 -0.06839 109 3PX 0.00236 -0.00085 0.00024 0.00396 -0.00219 110 3PY -0.00149 -0.00804 -0.00448 -0.01030 -0.00424 111 3PZ 0.00708 0.01062 -0.01296 0.00345 0.03902 112 4XX 0.00088 0.00102 -0.00032 0.00080 0.00332 113 4YY 0.00013 -0.00019 -0.00199 -0.00049 0.00113 114 4ZZ -0.00025 0.00009 0.00154 0.00025 -0.00232 115 4XY 0.00029 0.00067 0.00138 0.00049 0.00141 116 4XZ -0.00049 -0.00029 -0.00025 -0.00004 -0.00085 117 4YZ 0.00056 0.00052 -0.00022 0.00076 -0.00095 118 14 H 1S 0.00375 0.00616 0.00397 0.00451 0.02355 119 2S 0.01279 0.01316 0.00026 0.01178 0.04132 120 15 H 1S -0.00114 -0.00095 -0.00249 -0.00088 0.00606 121 2S -0.00020 0.00232 -0.00193 -0.00233 0.01201 122 16 C 1S 0.00448 0.00659 0.00022 0.00917 0.00941 123 2S -0.01311 -0.01391 -0.00381 -0.02287 -0.00791 124 2PX 0.01409 0.01375 0.00829 0.01351 0.03810 125 2PY -0.00285 -0.00060 0.00485 -0.00694 0.00496 126 2PZ 0.02463 0.03288 0.00020 0.03366 0.00343 127 3S -0.01032 -0.02583 0.01596 -0.04223 0.00632 128 3PX 0.00660 0.00752 0.00785 -0.00418 0.01686 129 3PY -0.00457 -0.00470 0.00630 -0.01278 -0.00970 130 3PZ 0.01454 0.02604 -0.01041 0.04168 -0.00181 131 4XX 0.00085 0.00027 -0.00025 0.00051 0.00051 132 4YY -0.00103 -0.00194 -0.00151 -0.00195 -0.00251 133 4ZZ 0.00133 0.00396 0.00164 0.00335 0.00234 134 4XY 0.00040 -0.00010 -0.00071 0.00013 0.00153 135 4XZ 0.00369 0.00561 0.00218 0.00700 0.00449 136 4YZ 0.00064 0.00163 0.00060 0.00119 -0.00120 137 17 H 1S -0.00924 -0.01012 -0.00513 -0.01595 -0.02614 138 2S -0.01126 -0.01083 -0.00660 -0.03032 -0.02700 139 18 H 1S 0.01694 0.02581 0.01011 0.02336 0.02456 140 2S 0.02483 0.04247 0.01536 0.04583 0.03224 141 19 O 1S 0.00490 -0.00674 0.00008 0.00556 -0.02014 142 2S -0.01210 0.01839 0.01143 -0.01028 0.04188 143 2PX -0.01463 -0.01307 0.04714 -0.00159 -0.02138 144 2PY -0.04596 0.02911 0.06994 -0.01298 -0.11769 145 2PZ 0.00380 0.00477 -0.03137 -0.00903 0.01156 146 3S -0.01122 0.03155 -0.03249 -0.04351 0.07242 147 3PX -0.01289 -0.00879 0.03330 -0.00526 -0.01637 148 3PY -0.03571 0.01944 0.05640 -0.01162 -0.08203 149 3PZ 0.00383 0.00489 -0.02555 -0.00850 0.00911 150 4XX 0.00025 -0.00068 0.00328 0.00118 0.00036 151 4YY -0.00162 0.00108 0.00365 0.00068 -0.00604 152 4ZZ 0.00019 0.00083 0.00328 0.00167 -0.00124 153 4XY 0.00100 -0.00125 -0.00618 0.00048 -0.00039 154 4XZ 0.00010 0.00046 0.00047 -0.00092 0.00026 155 4YZ -0.00127 0.00148 0.00354 -0.00026 -0.00085 156 20 O 1S -0.00591 0.03096 -0.00578 -0.01779 0.04088 157 2S 0.00825 -0.07066 0.02102 0.04079 -0.10183 158 2PX 0.11570 -0.26686 0.09650 0.13534 0.08251 159 2PY -0.04223 0.09400 -0.00894 -0.04002 -0.07124 160 2PZ -0.04809 0.11999 -0.03155 -0.04785 0.00479 161 3S -0.02776 -0.05849 -0.02857 0.04289 -0.16129 162 3PX 0.05613 -0.15651 0.05818 0.06444 0.03680 163 3PY -0.03283 0.07330 -0.01960 -0.03487 -0.04953 164 3PZ -0.02055 0.05228 -0.01856 -0.04088 0.01283 165 4XX 0.00927 -0.00138 0.00753 0.00679 0.00852 166 4YY -0.00013 -0.00381 -0.00023 0.00152 0.00239 167 4ZZ -0.00176 0.00226 0.00341 -0.00895 0.00084 168 4XY -0.00814 0.01290 0.00509 -0.00709 -0.00749 169 4XZ -0.00560 0.00421 -0.00181 0.00532 -0.00306 170 4YZ 0.00298 -0.00544 -0.00332 0.00093 0.00134 171 21 C 1S 0.00579 -0.00779 -0.01124 0.00495 0.00768 172 2S -0.01478 0.01914 0.03451 -0.01146 -0.01101 173 2PX -0.02844 0.03166 0.02058 -0.02107 -0.04655 174 2PY -0.00516 0.04271 -0.02458 -0.03247 0.01773 175 2PZ 0.01580 -0.02351 -0.02115 0.00366 0.02695 176 3S -0.01173 0.02931 0.05252 -0.02241 -0.00156 177 3PX -0.01603 0.01375 0.01915 -0.01509 -0.02005 178 3PY -0.00392 0.03520 0.00001 -0.03100 0.00522 179 3PZ 0.00885 -0.02018 -0.01797 -0.00173 0.01289 180 4XX 0.00430 -0.00992 0.00070 0.00605 0.00423 181 4YY -0.00405 0.01064 -0.00488 -0.00511 -0.00352 182 4ZZ 0.00117 -0.00320 0.00150 0.00139 -0.00022 183 4XY 0.00159 -0.00406 -0.00165 0.00177 0.00173 184 4XZ 0.00000 0.00330 0.00041 -0.00146 0.00224 185 4YZ -0.00011 -0.00026 0.00278 -0.00054 0.00074 186 22 H 1S 0.00289 -0.00766 0.00309 0.00234 0.00498 187 2S 0.00183 -0.00230 -0.00426 0.01227 -0.00230 188 23 H 1S 0.01419 -0.02788 0.00572 0.01478 0.02395 189 2S 0.01422 -0.04132 -0.00386 0.01465 0.02164 71 72 73 74 75 71 3PX 0.05442 72 3PY 0.00725 0.08234 73 3PZ 0.00824 -0.00221 0.06707 74 4XX -0.00480 0.00249 0.00392 0.00336 75 4YY -0.00080 -0.00501 0.00023 -0.00092 0.00183 76 4ZZ 0.00271 0.00380 -0.00499 -0.00137 -0.00037 77 4XY 0.00293 -0.00074 0.00064 -0.00041 0.00002 78 4XZ 0.00182 0.00068 0.00023 -0.00032 0.00032 79 4YZ -0.00007 -0.00035 0.00459 0.00052 0.00026 80 8 H 1S 0.01345 0.03586 -0.09139 -0.01300 -0.00564 81 2S 0.00623 0.03078 -0.07238 -0.01183 -0.00417 82 9 C 1S 0.00459 0.00446 -0.00172 0.00286 -0.00751 83 2S -0.01168 -0.02681 0.01304 -0.00675 0.01372 84 2PX 0.01446 0.00287 -0.00566 -0.00020 -0.00025 85 2PY 0.00571 -0.13627 -0.00679 -0.01293 0.01283 86 2PZ -0.00687 0.01219 0.01710 -0.00146 0.00000 87 3S -0.00894 -0.01131 0.01336 -0.00638 0.01569 88 3PX 0.00512 0.00026 0.00165 -0.00113 0.00134 89 3PY -0.00026 -0.04411 -0.00717 -0.00590 0.00732 90 3PZ 0.00165 0.00717 0.01078 0.00007 -0.00087 91 4XX -0.00113 0.00590 0.00007 0.00041 -0.00040 92 4YY 0.00134 -0.00732 -0.00087 -0.00040 0.00004 93 4ZZ 0.00040 0.00393 -0.00076 0.00027 -0.00030 94 4XY 0.00266 -0.00008 0.00068 -0.00013 0.00001 95 4XZ -0.00007 -0.00007 -0.00120 0.00009 0.00001 96 4YZ 0.00039 0.00087 0.00394 0.00050 0.00006 97 10 H 1S 0.00123 0.01887 0.00386 0.00232 0.00144 98 2S 0.00782 0.02235 0.00789 0.00410 -0.00243 99 11 H 1S -0.00005 -0.03218 0.00061 -0.00084 0.00041 100 2S 0.00044 -0.04612 0.00379 -0.00114 0.00134 101 12 H 1S -0.02038 -0.00085 -0.00886 -0.00091 0.00662 102 2S -0.02158 -0.01064 -0.01394 -0.00252 0.00807 103 13 C 1S 0.00088 -0.00138 0.00266 -0.00001 -0.00008 104 2S -0.00071 0.00296 -0.00991 0.00018 0.00016 105 2PX -0.00977 -0.01170 -0.00499 0.00051 0.00038 106 2PY -0.01480 -0.00238 0.00088 -0.00120 0.00175 107 2PZ 0.00179 -0.01712 0.02154 -0.00062 0.00114 108 3S -0.00767 0.01690 -0.01556 0.00086 0.00021 109 3PX -0.00457 -0.00526 -0.00104 0.00049 -0.00004 110 3PY -0.00924 0.00242 -0.00143 -0.00086 0.00179 111 3PZ 0.00106 -0.00939 0.00964 -0.00143 0.00120 112 4XX 0.00055 -0.00029 0.00093 -0.00002 0.00003 113 4YY -0.00048 -0.00169 -0.00013 -0.00003 0.00001 114 4ZZ 0.00021 0.00147 -0.00034 0.00008 -0.00002 115 4XY 0.00122 0.00141 0.00060 -0.00001 -0.00003 116 4XZ -0.00041 -0.00061 -0.00001 0.00003 0.00005 117 4YZ 0.00097 0.00042 -0.00055 0.00008 0.00008 118 14 H 1S 0.00890 0.00535 0.00660 -0.00014 -0.00034 119 2S 0.00861 0.00208 0.01110 0.00026 -0.00055 120 15 H 1S -0.00432 -0.00988 0.00036 0.00034 0.00016 121 2S -0.00620 -0.00848 0.00201 0.00020 0.00011 122 16 C 1S 0.00457 0.00157 0.00822 0.00029 0.00036 123 2S -0.01120 -0.00727 -0.00764 -0.00099 -0.00105 124 2PX 0.02610 0.01738 0.01312 0.00000 0.00056 125 2PY 0.00610 0.00227 -0.00356 -0.00016 -0.00135 126 2PZ 0.03777 0.02398 0.00079 0.00319 0.00310 127 3S -0.00982 -0.01165 -0.01092 -0.00147 -0.00392 128 3PX 0.01165 0.01117 0.00196 -0.00071 0.00051 129 3PY -0.00145 0.00520 -0.00668 0.00059 -0.00060 130 3PZ 0.01279 0.00758 0.00530 0.00499 0.00147 131 4XX 0.00131 0.00066 -0.00027 0.00007 0.00006 132 4YY -0.00087 -0.00023 -0.00102 -0.00012 0.00030 133 4ZZ 0.00060 -0.00002 0.00158 0.00018 -0.00025 134 4XY 0.00096 0.00049 0.00041 0.00000 0.00005 135 4XZ 0.00332 0.00174 0.00322 -0.00005 -0.00004 136 4YZ 0.00162 0.00109 -0.00033 0.00018 -0.00012 137 17 H 1S -0.00813 -0.00541 -0.01468 0.00060 -0.00026 138 2S -0.00169 -0.00164 -0.01868 -0.00179 0.00102 139 18 H 1S 0.02909 0.01827 0.00908 0.00087 0.00016 140 2S 0.03527 0.02214 0.01869 0.00057 0.00020 141 19 O 1S -0.00338 0.00810 -0.00135 0.00008 -0.00084 142 2S 0.00596 -0.01231 0.00470 -0.00010 0.00115 143 2PX -0.01149 0.02825 0.02005 -0.00062 0.00151 144 2PY -0.01702 0.08222 0.00967 -0.00229 0.00260 145 2PZ 0.01061 -0.01988 0.00620 -0.00058 -0.00143 146 3S 0.02062 -0.04690 -0.00839 -0.00343 0.00233 147 3PX -0.00941 0.01801 0.01204 0.00018 0.00024 148 3PY -0.01049 0.05836 0.00595 -0.00178 0.00178 149 3PZ 0.00857 -0.01588 0.00363 -0.00086 -0.00040 150 4XX -0.00044 0.00203 0.00131 -0.00012 0.00016 151 4YY -0.00073 0.00421 0.00076 0.00007 -0.00009 152 4ZZ -0.00014 0.00144 -0.00032 0.00031 -0.00019 153 4XY -0.00123 -0.00119 0.00117 -0.00030 0.00051 154 4XZ 0.00069 -0.00001 -0.00027 -0.00002 -0.00022 155 4YZ 0.00079 0.00136 0.00037 0.00006 -0.00024 156 20 O 1S -0.00224 -0.00714 0.00926 -0.00577 0.00129 157 2S 0.00931 0.01617 -0.02140 0.01418 -0.00292 158 2PX -0.03533 0.01873 0.05834 0.00478 -0.00996 159 2PY 0.00685 0.04459 -0.01322 -0.01416 0.01443 160 2PZ 0.12155 -0.01476 0.01266 -0.03039 0.00548 161 3S 0.01970 0.00313 -0.03160 0.01453 0.00138 162 3PX -0.01047 0.00992 0.02936 0.00083 -0.00611 163 3PY 0.00782 0.02484 -0.01088 -0.01067 0.01026 164 3PZ 0.07475 -0.00979 0.00596 -0.02112 0.00363 165 4XX 0.00091 0.00283 0.00310 -0.00006 -0.00040 166 4YY -0.00130 -0.00201 0.00108 0.00075 -0.00067 167 4ZZ -0.00078 0.00156 -0.00275 -0.00058 0.00009 168 4XY 0.00182 0.00375 -0.00281 -0.00021 0.00027 169 4XZ 0.00156 -0.00058 0.00305 -0.00033 0.00022 170 4YZ -0.00505 -0.00132 -0.00065 0.00091 0.00004 171 21 C 1S -0.00446 -0.00850 0.00220 0.00015 0.00103 172 2S 0.00642 0.02018 -0.00014 0.00013 -0.00289 173 2PX 0.01640 0.00780 -0.01246 0.00350 -0.00370 174 2PY 0.03931 -0.02952 -0.01589 -0.00217 -0.00182 175 2PZ -0.02182 -0.00637 -0.00540 -0.00148 0.00285 176 3S 0.00453 0.02742 -0.00203 -0.00221 -0.00283 177 3PX 0.00781 0.00700 -0.00533 0.00008 -0.00181 178 3PY 0.01617 -0.00024 -0.00870 -0.00420 0.00077 179 3PZ -0.00179 -0.00825 0.00003 -0.00242 0.00131 180 4XX -0.00115 -0.00006 0.00422 -0.00029 -0.00009 181 4YY 0.00586 -0.00242 -0.00247 -0.00054 0.00027 182 4ZZ -0.00534 0.00123 -0.00124 0.00103 -0.00007 183 4XY 0.00294 -0.00303 -0.00038 0.00005 -0.00042 184 4XZ 0.00110 0.00026 -0.00018 -0.00063 0.00023 185 4YZ -0.00002 0.00267 0.00120 -0.00099 0.00035 186 22 H 1S -0.02039 0.00617 -0.00642 0.00245 0.00013 187 2S -0.03010 0.00355 -0.00952 0.00636 0.00052 188 23 H 1S -0.00368 0.00304 0.01475 -0.00282 0.00036 189 2S 0.00040 -0.00429 0.01618 -0.00397 0.00066 76 77 78 79 80 76 4ZZ 0.00221 77 4XY 0.00020 0.00129 78 4XZ -0.00026 0.00052 0.00187 79 4YZ -0.00055 -0.00019 -0.00018 0.00104 80 8 H 1S 0.01571 0.00099 -0.00091 -0.01062 0.22184 81 2S 0.01608 0.00042 -0.00260 -0.00864 0.17495 82 9 C 1S 0.00234 0.00033 -0.00033 -0.00065 0.01005 83 2S -0.00573 -0.00107 0.00077 0.00081 -0.02228 84 2PX 0.00015 -0.00741 -0.00001 -0.00226 0.00850 85 2PY -0.00878 0.00121 0.00123 -0.00044 -0.03212 86 2PZ -0.00105 -0.00198 0.00033 -0.01121 0.01938 87 3S -0.00831 -0.00290 -0.00036 0.00347 -0.05144 88 3PX 0.00040 -0.00266 -0.00007 -0.00039 0.00123 89 3PY -0.00393 -0.00008 0.00007 0.00087 -0.01887 90 3PZ -0.00076 -0.00068 -0.00120 -0.00394 0.00387 91 4XX 0.00027 0.00013 0.00009 -0.00050 0.00232 92 4YY -0.00030 -0.00001 0.00001 -0.00006 0.00144 93 4ZZ 0.00048 -0.00001 -0.00019 0.00051 0.00008 94 4XY 0.00001 0.00022 0.00049 0.00006 -0.00068 95 4XZ -0.00019 -0.00049 0.00008 -0.00004 -0.00049 96 4YZ -0.00052 0.00006 0.00004 0.00068 -0.00763 97 10 H 1S 0.00008 0.00068 -0.00049 0.00763 -0.02315 98 2S 0.00107 0.00133 -0.00147 0.00695 -0.02292 99 11 H 1S -0.00056 0.00177 0.00049 0.00090 -0.00622 100 2S -0.00181 0.00169 0.00162 0.00130 -0.01824 101 12 H 1S -0.00235 0.00498 -0.00026 0.00339 -0.01629 102 2S -0.00336 0.00239 -0.00171 0.00252 -0.01948 103 13 C 1S -0.00039 -0.00011 0.00041 -0.00004 -0.00103 104 2S 0.00068 0.00030 -0.00083 0.00050 0.00055 105 2PX -0.00089 -0.00045 -0.00047 -0.00030 -0.00092 106 2PY -0.00040 0.00058 -0.00101 -0.00080 0.00127 107 2PZ -0.00082 -0.00040 0.00100 -0.00097 -0.00031 108 3S 0.00135 0.00073 -0.00303 0.00134 0.00605 109 3PX -0.00056 -0.00003 -0.00007 0.00017 -0.00232 110 3PY -0.00069 0.00055 -0.00053 -0.00055 0.00204 111 3PZ -0.00027 -0.00061 0.00098 -0.00117 0.00205 112 4XX -0.00003 0.00001 0.00007 0.00000 -0.00011 113 4YY -0.00002 0.00006 0.00006 0.00004 -0.00025 114 4ZZ -0.00005 -0.00010 -0.00004 -0.00008 0.00013 115 4XY 0.00003 0.00000 -0.00001 0.00002 0.00016 116 4XZ -0.00007 -0.00016 -0.00005 -0.00019 0.00018 117 4YZ -0.00025 0.00015 -0.00018 0.00011 -0.00108 118 14 H 1S 0.00075 0.00023 0.00079 0.00046 0.00034 119 2S 0.00013 0.00052 0.00171 0.00083 -0.00344 120 15 H 1S -0.00005 -0.00091 0.00014 -0.00069 0.00209 121 2S 0.00001 -0.00142 0.00074 -0.00157 0.00483 122 16 C 1S -0.00178 0.00018 -0.00068 0.00021 -0.00604 123 2S 0.00299 -0.00057 0.00157 -0.00060 0.01227 124 2PX -0.00149 0.00014 -0.00056 0.00067 -0.00312 125 2PY 0.00182 -0.00097 0.00151 0.00011 0.00863 126 2PZ -0.00939 0.00220 -0.00523 0.00060 -0.03154 127 3S 0.00587 0.00044 0.00038 -0.00161 0.03359 128 3PX -0.00011 -0.00018 -0.00013 -0.00006 0.00593 129 3PY 0.00040 -0.00049 0.00120 -0.00046 0.00716 130 3PZ -0.00792 0.00130 -0.00015 0.00087 -0.03760 131 4XX -0.00023 -0.00003 -0.00024 -0.00001 -0.00052 132 4YY -0.00008 0.00010 -0.00015 0.00004 -0.00001 133 4ZZ 0.00008 0.00004 0.00045 0.00005 -0.00062 134 4XY -0.00008 0.00002 -0.00003 0.00003 -0.00025 135 4XZ -0.00022 0.00019 0.00016 0.00020 -0.00241 136 4YZ -0.00024 -0.00006 -0.00014 -0.00005 -0.00090 137 17 H 1S 0.00002 -0.00039 -0.00088 -0.00073 0.00340 138 2S 0.00133 -0.00136 -0.00281 -0.00084 0.01380 139 18 H 1S -0.00272 0.00073 -0.00064 0.00068 -0.01086 140 2S -0.00311 0.00107 -0.00041 0.00129 -0.01936 141 19 O 1S -0.00046 0.00009 -0.00015 0.00020 -0.00256 142 2S 0.00109 -0.00022 0.00052 -0.00037 0.00643 143 2PX 0.00144 0.00661 0.00027 -0.00322 0.01344 144 2PY 0.00073 0.00335 0.00098 -0.00140 0.01108 145 2PZ 0.00197 -0.00188 -0.00268 0.00172 -0.00172 146 3S 0.00317 -0.00181 0.00074 -0.00041 0.01878 147 3PX 0.00102 0.00402 0.00048 -0.00164 0.00890 148 3PY 0.00109 0.00182 0.00057 -0.00092 0.01046 149 3PZ 0.00150 -0.00049 -0.00164 0.00148 -0.00066 150 4XX 0.00003 -0.00013 -0.00002 -0.00009 0.00053 151 4YY 0.00000 0.00046 -0.00005 -0.00017 0.00028 152 4ZZ -0.00009 -0.00012 0.00015 0.00028 -0.00111 153 4XY -0.00024 0.00031 0.00001 -0.00014 -0.00111 154 4XZ 0.00015 0.00003 -0.00005 -0.00022 0.00115 155 4YZ 0.00025 -0.00008 -0.00010 0.00002 0.00068 156 20 O 1S 0.00202 0.00461 0.00427 -0.00215 0.01256 157 2S -0.00407 -0.01038 -0.00959 0.00477 -0.02757 158 2PX 0.00283 -0.01006 -0.02524 0.00649 0.00101 159 2PY -0.00007 -0.01494 0.00694 0.00728 -0.00831 160 2PZ 0.02386 0.00628 -0.01217 0.00158 0.06436 161 3S -0.00699 -0.01560 -0.01056 0.00873 -0.06158 162 3PX 0.00411 -0.00500 -0.01689 0.00349 0.01121 163 3PY 0.00056 -0.00883 0.00517 0.00418 -0.00314 164 3PZ 0.01669 0.00262 -0.01008 0.00136 0.05342 165 4XX 0.00012 -0.00026 -0.00029 0.00022 0.00138 166 4YY -0.00004 0.00110 -0.00014 -0.00054 -0.00007 167 4ZZ 0.00052 0.00001 0.00042 -0.00035 0.00561 168 4XY 0.00021 0.00015 0.00112 -0.00015 0.00167 169 4XZ 0.00011 0.00023 0.00003 0.00025 -0.00447 170 4YZ -0.00101 -0.00023 0.00048 -0.00004 -0.00261 171 21 C 1S -0.00126 -0.00199 -0.00025 0.00092 -0.00579 172 2S 0.00282 0.00468 0.00015 -0.00220 0.01550 173 2PX 0.00312 0.00544 -0.00202 -0.00298 0.01447 174 2PY 0.00488 0.00848 0.00017 -0.00440 0.02634 175 2PZ -0.00239 -0.00537 0.00170 0.00158 -0.01194 176 3S 0.00378 0.00422 0.00203 -0.00217 0.02596 177 3PX 0.00263 0.00238 -0.00103 -0.00113 0.01227 178 3PY 0.00319 0.00289 0.00131 -0.00214 0.02370 179 3PZ 0.00090 -0.00185 -0.00210 0.00105 0.00102 180 4XX 0.00017 0.00001 -0.00091 0.00016 -0.00039 181 4YY 0.00053 -0.00003 0.00003 0.00009 0.00121 182 4ZZ -0.00096 -0.00019 0.00076 -0.00016 -0.00252 183 4XY 0.00044 0.00022 -0.00083 -0.00004 0.00084 184 4XZ 0.00025 -0.00033 0.00024 0.00017 0.00092 185 4YZ 0.00043 -0.00045 -0.00031 0.00023 0.00187 186 22 H 1S -0.00287 -0.00122 0.00298 -0.00058 -0.00900 187 2S -0.00682 -0.00213 0.00594 -0.00076 -0.02504 188 23 H 1S 0.00079 -0.00053 -0.00162 0.00104 0.00145 189 2S 0.00210 -0.00107 -0.00432 0.00172 0.00299 81 82 83 84 85 81 2S 0.16283 82 9 C 1S 0.01225 2.05238 83 2S -0.02251 -0.05880 0.32845 84 2PX 0.00744 -0.01343 0.02703 0.33721 85 2PY -0.05657 -0.00314 0.00491 -0.03124 0.40986 86 2PZ 0.03289 0.00984 -0.01368 0.04077 0.02466 87 3S -0.05068 -0.19346 0.28562 0.06023 0.03587 88 3PX 0.00782 -0.01796 0.03480 0.10401 -0.01625 89 3PY -0.02235 -0.01354 0.01286 -0.02813 0.16582 90 3PZ 0.00789 -0.00348 -0.01044 0.02463 0.00925 91 4XX 0.00410 -0.01362 -0.00741 -0.01031 -0.00903 92 4YY -0.00243 -0.01456 -0.00626 0.00260 0.01858 93 4ZZ 0.00107 -0.01654 -0.00116 0.00178 -0.01231 94 4XY -0.00133 0.00058 -0.00106 -0.00932 -0.00079 95 4XZ -0.00147 -0.00013 -0.00002 0.01842 0.00060 96 4YZ -0.00695 -0.00209 0.00430 0.00059 -0.00182 97 10 H 1S -0.02292 -0.05851 0.11574 -0.00451 -0.10815 98 2S -0.01927 -0.01276 0.02891 -0.02123 -0.09428 99 11 H 1S -0.01246 0.00803 -0.01790 -0.02713 0.02593 100 2S -0.02491 0.01086 -0.02003 -0.04118 0.05931 101 12 H 1S -0.01795 -0.00686 0.01345 0.00353 0.03466 102 2S -0.02112 -0.00969 0.01909 0.01126 0.06570 103 13 C 1S -0.00250 -0.00252 0.00448 0.00659 -0.00022 104 2S 0.00183 0.00418 -0.01311 -0.01391 0.00381 105 2PX 0.00307 -0.00564 0.01409 0.01375 -0.00829 106 2PY 0.00294 -0.00049 0.00285 0.00060 0.00485 107 2PZ -0.00208 -0.00707 0.02463 0.03288 -0.00020 108 3S 0.01343 0.00448 -0.01032 -0.02583 -0.01596 109 3PX -0.00220 -0.00604 0.00660 0.00752 -0.00785 110 3PY -0.00021 -0.00022 0.00457 0.00470 0.00630 111 3PZ 0.00176 -0.00566 0.01454 0.02604 0.01041 112 4XX -0.00042 -0.00053 0.00085 0.00027 0.00025 113 4YY -0.00023 0.00025 -0.00103 -0.00194 0.00151 114 4ZZ 0.00016 -0.00113 0.00133 0.00396 -0.00164 115 4XY -0.00018 0.00004 -0.00040 0.00010 -0.00071 116 4XZ 0.00096 -0.00155 0.00369 0.00561 -0.00218 117 4YZ -0.00207 0.00003 -0.00064 -0.00163 0.00060 118 14 H 1S -0.00301 0.00428 -0.00924 -0.01012 0.00513 119 2S -0.01101 0.00442 -0.01126 -0.01083 0.00660 120 15 H 1S 0.00613 -0.00664 0.01694 0.02581 -0.01011 121 2S 0.00877 -0.00816 0.02483 0.04247 -0.01536 122 16 C 1S -0.00814 -0.00254 0.00511 0.00529 0.00294 123 2S 0.02021 0.00516 -0.00791 -0.00884 -0.00333 124 2PX -0.01075 0.00064 -0.00110 -0.00326 0.00437 125 2PY 0.01126 -0.00227 0.00498 0.01221 -0.00712 126 2PZ -0.06317 -0.00841 0.01279 0.01226 0.01374 127 3S 0.04504 0.01212 -0.02538 -0.03596 -0.02520 128 3PX 0.00119 0.00064 0.00236 -0.00085 -0.00024 129 3PY 0.00784 0.00022 0.00149 0.00804 -0.00448 130 3PZ -0.05671 -0.00436 0.00708 0.01062 0.01296 131 4XX -0.00156 -0.00040 0.00088 0.00102 0.00032 132 4YY -0.00003 -0.00006 0.00013 -0.00019 0.00199 133 4ZZ -0.00030 0.00030 -0.00025 0.00009 -0.00154 134 4XY -0.00062 0.00003 -0.00029 -0.00067 0.00138 135 4XZ -0.00308 0.00011 -0.00049 -0.00029 0.00025 136 4YZ -0.00170 -0.00002 -0.00056 -0.00052 -0.00022 137 17 H 1S 0.00250 -0.00174 0.00375 0.00616 -0.00397 138 2S 0.01340 -0.00603 0.01279 0.01316 -0.00026 139 18 H 1S -0.02316 -0.00019 -0.00114 -0.00095 0.00249 140 2S -0.03267 -0.00166 -0.00020 0.00232 0.00193 141 19 O 1S -0.00306 0.00372 -0.00591 0.03096 0.00578 142 2S 0.00767 -0.00729 0.00825 -0.07066 -0.02102 143 2PX 0.03095 -0.05746 0.11570 -0.26687 -0.09650 144 2PY 0.03154 -0.02218 0.04223 -0.09399 -0.00894 145 2PZ 0.00539 0.02145 -0.04809 0.11999 0.03155 146 3S 0.02030 0.02129 -0.02776 -0.05849 0.02857 147 3PX 0.02060 -0.02506 0.05613 -0.15651 -0.05818 148 3PY 0.02583 -0.01653 0.03283 -0.07330 -0.01960 149 3PZ 0.00379 0.00811 -0.02055 0.05228 0.01856 150 4XX 0.00098 -0.00579 0.00927 -0.00138 -0.00753 151 4YY 0.00120 -0.00081 -0.00013 -0.00381 0.00023 152 4ZZ -0.00211 0.00001 -0.00176 0.00226 -0.00341 153 4XY -0.00032 -0.00430 0.00814 -0.01290 0.00509 154 4XZ 0.00139 0.00352 -0.00560 0.00421 0.00181 155 4YZ 0.00120 0.00152 -0.00298 0.00544 -0.00332 156 20 O 1S 0.01245 -0.00109 0.00490 -0.00674 -0.00008 157 2S -0.02642 0.00446 -0.01210 0.01839 -0.01143 158 2PX 0.00796 0.00594 -0.01463 -0.01307 -0.04714 159 2PY -0.00471 -0.02071 0.04596 -0.02911 0.06994 160 2PZ 0.11854 -0.00188 0.00380 0.00477 0.03137 161 3S -0.05255 -0.00359 -0.01122 0.03155 0.03249 162 3PX 0.02161 0.00420 -0.01289 -0.00879 -0.03330 163 3PY 0.00142 -0.01474 0.03571 -0.01944 0.05641 164 3PZ 0.08788 -0.00218 0.00383 0.00489 0.02555 165 4XX -0.00017 0.00008 0.00025 -0.00068 -0.00328 166 4YY 0.00023 0.00135 -0.00162 0.00108 -0.00365 167 4ZZ 0.00502 0.00042 0.00019 0.00083 -0.00328 168 4XY 0.00189 0.00056 -0.00100 0.00125 -0.00618 169 4XZ -0.00190 -0.00009 0.00010 0.00046 -0.00047 170 4YZ -0.00483 -0.00049 0.00127 -0.00148 0.00354 171 21 C 1S -0.00715 -0.00308 0.00579 -0.00779 0.01124 172 2S 0.01916 0.00555 -0.01478 0.01914 -0.03451 173 2PX 0.02193 0.01138 -0.02844 0.03166 -0.02058 174 2PY 0.02990 -0.00176 0.00516 -0.04271 -0.02458 175 2PZ -0.02581 -0.00674 0.01580 -0.02351 0.02115 176 3S 0.02595 0.00985 -0.01173 0.02931 -0.05252 177 3PX 0.01710 0.00953 -0.01603 0.01375 -0.01915 178 3PY 0.02548 -0.00159 0.00392 -0.03521 0.00001 179 3PZ 0.00148 -0.00497 0.00885 -0.02018 0.01797 180 4XX 0.00124 -0.00197 0.00430 -0.00992 -0.00070 181 4YY 0.00231 0.00179 -0.00405 0.01064 0.00488 182 4ZZ -0.00530 -0.00059 0.00117 -0.00320 -0.00150 183 4XY 0.00150 0.00084 -0.00159 0.00406 -0.00165 184 4XZ 0.00062 -0.00016 0.00000 0.00330 -0.00041 185 4YZ 0.00271 0.00003 0.00011 0.00026 0.00278 186 22 H 1S -0.02135 -0.00121 0.00289 -0.00766 -0.00309 187 2S -0.04433 -0.00057 0.00183 -0.00230 0.00426 188 23 H 1S 0.00549 -0.00611 0.01419 -0.02788 -0.00572 189 2S 0.01253 -0.00598 0.01422 -0.04132 0.00386 86 87 88 89 90 86 2PZ 0.41110 87 3S -0.02067 0.33641 88 3PX 0.01504 0.04178 0.05442 89 3PY 0.00733 0.03831 -0.00725 0.08234 90 3PZ 0.15444 0.00505 0.00824 0.00221 0.06708 91 4XX 0.01752 -0.01155 -0.00480 -0.00249 0.00392 92 4YY -0.00146 -0.00364 -0.00080 0.00501 0.00023 93 4ZZ -0.01764 0.00298 0.00271 -0.00380 -0.00499 94 4XY 0.00046 -0.00350 -0.00293 -0.00074 -0.00064 95 4XZ -0.00040 0.00314 0.00182 -0.00068 0.00023 96 4YZ -0.01358 0.00597 0.00007 -0.00035 -0.00459 97 10 H 1S -0.25302 0.11083 0.01345 -0.03586 -0.09139 98 2S -0.21711 0.03416 0.00623 -0.03078 -0.07238 99 11 H 1S -0.00712 -0.04485 -0.02038 0.00085 -0.00886 100 2S -0.01713 -0.04572 -0.02158 0.01064 -0.01394 101 12 H 1S 0.00251 0.04888 -0.00005 0.03218 0.00061 102 2S 0.01302 0.05777 0.00044 0.04612 0.00379 103 13 C 1S 0.00917 0.00941 0.00457 -0.00157 0.00822 104 2S -0.02287 -0.00791 -0.01120 0.00727 -0.00764 105 2PX 0.01351 0.03810 0.02610 -0.01738 0.01312 106 2PY 0.00695 -0.00496 -0.00610 0.00227 0.00356 107 2PZ 0.03366 0.00343 0.03777 -0.02398 0.00079 108 3S -0.04223 0.00632 -0.00982 0.01165 -0.01092 109 3PX -0.00418 0.01686 0.01165 -0.01117 0.00196 110 3PY 0.01278 0.00970 0.00145 0.00520 0.00668 111 3PZ 0.04168 -0.00181 0.01279 -0.00758 0.00530 112 4XX 0.00051 0.00051 0.00131 -0.00066 -0.00027 113 4YY -0.00195 -0.00251 -0.00087 0.00023 -0.00102 114 4ZZ 0.00335 0.00234 0.00060 0.00002 0.00158 115 4XY -0.00013 -0.00153 -0.00096 0.00049 -0.00041 116 4XZ 0.00700 0.00449 0.00332 -0.00174 0.00322 117 4YZ -0.00119 0.00120 -0.00162 0.00109 0.00033 118 14 H 1S -0.01595 -0.02614 -0.00813 0.00541 -0.01468 119 2S -0.03032 -0.02700 -0.00169 0.00164 -0.01868 120 15 H 1S 0.02336 0.02456 0.02909 -0.01827 0.00908 121 2S 0.04583 0.03224 0.03527 -0.02214 0.01870 122 16 C 1S 0.00464 0.01061 0.00088 0.00138 0.00266 123 2S -0.00797 -0.02802 -0.00071 -0.00296 -0.00991 124 2PX -0.00133 -0.01370 -0.00977 0.01170 -0.00499 125 2PY 0.00988 0.00772 0.01480 -0.00238 -0.00088 126 2PZ 0.01074 0.07535 0.00179 0.01712 0.02154 127 3S -0.02211 -0.06839 -0.00767 -0.01690 -0.01555 128 3PX 0.00396 -0.00219 -0.00457 0.00526 -0.00104 129 3PY 0.01030 0.00424 0.00924 0.00242 0.00143 130 3PZ 0.00345 0.03902 0.00106 0.00939 0.00964 131 4XX 0.00080 0.00332 0.00055 0.00029 0.00093 132 4YY -0.00049 0.00113 -0.00048 0.00169 -0.00013 133 4ZZ 0.00025 -0.00232 0.00021 -0.00147 -0.00034 134 4XY -0.00049 -0.00141 -0.00122 0.00141 -0.00060 135 4XZ -0.00004 -0.00085 -0.00041 0.00061 -0.00001 136 4YZ -0.00076 0.00095 -0.00097 0.00042 0.00055 137 17 H 1S 0.00451 0.02355 0.00890 -0.00535 0.00660 138 2S 0.01178 0.04132 0.00861 -0.00208 0.01110 139 18 H 1S -0.00088 0.00606 -0.00432 0.00988 0.00036 140 2S -0.00233 0.01201 -0.00620 0.00848 0.00201 141 19 O 1S -0.01779 0.04088 -0.00224 0.00714 0.00926 142 2S 0.04079 -0.10183 0.00931 -0.01618 -0.02140 143 2PX 0.13534 0.08251 -0.03533 -0.01873 0.05834 144 2PY 0.04002 0.07124 -0.00685 0.04459 0.01322 145 2PZ -0.04785 0.00479 0.12154 0.01476 0.01267 146 3S 0.04289 -0.16129 0.01970 -0.00314 -0.03160 147 3PX 0.06444 0.03680 -0.01047 -0.00992 0.02936 148 3PY 0.03487 0.04953 -0.00782 0.02484 0.01088 149 3PZ -0.04088 0.01283 0.07475 0.00979 0.00596 150 4XX 0.00679 0.00852 0.00091 -0.00283 0.00310 151 4YY 0.00152 0.00239 -0.00130 0.00201 0.00108 152 4ZZ -0.00895 0.00084 -0.00078 -0.00156 -0.00275 153 4XY 0.00709 0.00749 -0.00182 0.00375 0.00281 154 4XZ 0.00532 -0.00306 0.00156 0.00058 0.00305 155 4YZ -0.00093 -0.00134 0.00505 -0.00132 0.00065 156 20 O 1S 0.00556 -0.02014 -0.00338 -0.00810 -0.00135 157 2S -0.01028 0.04188 0.00596 0.01231 0.00470 158 2PX -0.00159 -0.02138 -0.01149 -0.02825 0.02005 159 2PY 0.01297 0.11769 0.01702 0.08222 -0.00967 160 2PZ -0.00903 0.01156 0.01061 0.01988 0.00620 161 3S -0.04352 0.07242 0.02062 0.04690 -0.00839 162 3PX -0.00526 -0.01637 -0.00941 -0.01801 0.01204 163 3PY 0.01162 0.08203 0.01049 0.05836 -0.00595 164 3PZ -0.00850 0.00911 0.00857 0.01588 0.00363 165 4XX 0.00118 0.00036 -0.00044 -0.00203 0.00131 166 4YY 0.00068 -0.00604 -0.00073 -0.00421 0.00076 167 4ZZ 0.00167 -0.00124 -0.00014 -0.00144 -0.00032 168 4XY -0.00048 0.00039 0.00123 -0.00119 -0.00117 169 4XZ -0.00092 0.00026 0.00069 0.00001 -0.00027 170 4YZ 0.00026 0.00085 -0.00079 0.00136 -0.00037 171 21 C 1S 0.00495 0.00768 -0.00446 0.00850 0.00220 172 2S -0.01146 -0.01100 0.00642 -0.02018 -0.00014 173 2PX -0.02107 -0.04655 0.01640 -0.00780 -0.01245 174 2PY 0.03247 -0.01772 -0.03932 -0.02952 0.01589 175 2PZ 0.00366 0.02695 -0.02182 0.00637 -0.00540 176 3S -0.02241 -0.00156 0.00453 -0.02742 -0.00203 177 3PX -0.01509 -0.02005 0.00781 -0.00700 -0.00532 178 3PY 0.03100 -0.00522 -0.01617 -0.00024 0.00870 179 3PZ -0.00174 0.01289 -0.00179 0.00825 0.00003 180 4XX 0.00605 0.00423 -0.00115 0.00006 0.00422 181 4YY -0.00511 -0.00352 0.00586 0.00242 -0.00247 182 4ZZ 0.00139 -0.00022 -0.00534 -0.00123 -0.00124 183 4XY -0.00177 -0.00173 -0.00294 -0.00303 0.00038 184 4XZ -0.00146 0.00224 0.00110 -0.00026 -0.00018 185 4YZ 0.00054 -0.00074 0.00002 0.00267 -0.00120 186 22 H 1S 0.00234 0.00498 -0.02038 -0.00617 -0.00642 187 2S 0.01227 -0.00230 -0.03009 -0.00355 -0.00952 188 23 H 1S 0.01478 0.02395 -0.00368 -0.00304 0.01475 189 2S 0.01465 0.02164 0.00040 0.00429 0.01618 91 92 93 94 95 91 4XX 0.00336 92 4YY -0.00092 0.00183 93 4ZZ -0.00137 -0.00037 0.00221 94 4XY 0.00041 -0.00002 -0.00020 0.00129 95 4XZ -0.00032 0.00032 -0.00026 -0.00052 0.00187 96 4YZ -0.00052 -0.00026 0.00055 -0.00019 0.00018 97 10 H 1S -0.01300 -0.00564 0.01571 -0.00099 -0.00091 98 2S -0.01183 -0.00417 0.01608 -0.00042 -0.00260 99 11 H 1S -0.00091 0.00662 -0.00235 -0.00498 -0.00026 100 2S -0.00252 0.00807 -0.00336 -0.00239 -0.00171 101 12 H 1S -0.00084 0.00041 -0.00056 -0.00177 0.00049 102 2S -0.00114 0.00134 -0.00181 -0.00169 0.00162 103 13 C 1S 0.00029 0.00036 -0.00178 -0.00018 -0.00068 104 2S -0.00099 -0.00105 0.00299 0.00057 0.00157 105 2PX 0.00000 0.00056 -0.00149 -0.00014 -0.00056 106 2PY 0.00016 0.00135 -0.00182 -0.00097 -0.00151 107 2PZ 0.00319 0.00310 -0.00939 -0.00220 -0.00523 108 3S -0.00147 -0.00392 0.00587 -0.00044 0.00038 109 3PX -0.00071 0.00051 -0.00011 0.00018 -0.00013 110 3PY -0.00059 0.00060 -0.00040 -0.00049 -0.00120 111 3PZ 0.00499 0.00147 -0.00792 -0.00130 -0.00015 112 4XX 0.00007 0.00006 -0.00023 0.00003 -0.00024 113 4YY -0.00012 0.00030 -0.00008 -0.00010 -0.00015 114 4ZZ 0.00018 -0.00025 0.00008 -0.00004 0.00045 115 4XY 0.00000 -0.00005 0.00008 0.00002 0.00003 116 4XZ -0.00005 -0.00004 -0.00022 -0.00019 0.00016 117 4YZ -0.00018 0.00012 0.00024 -0.00006 0.00014 118 14 H 1S 0.00060 -0.00026 0.00002 0.00039 -0.00088 119 2S -0.00179 0.00102 0.00133 0.00136 -0.00281 120 15 H 1S 0.00087 0.00016 -0.00272 -0.00073 -0.00064 121 2S 0.00057 0.00020 -0.00311 -0.00107 -0.00041 122 16 C 1S -0.00001 -0.00008 -0.00039 0.00011 0.00041 123 2S 0.00018 0.00016 0.00068 -0.00030 -0.00083 124 2PX 0.00051 0.00038 -0.00089 0.00045 -0.00047 125 2PY 0.00120 -0.00175 0.00040 0.00058 0.00101 126 2PZ -0.00062 0.00114 -0.00082 0.00040 0.00100 127 3S 0.00086 0.00021 0.00135 -0.00073 -0.00303 128 3PX 0.00049 -0.00004 -0.00056 0.00003 -0.00007 129 3PY 0.00086 -0.00179 0.00069 0.00055 0.00053 130 3PZ -0.00143 0.00120 -0.00027 0.00061 0.00098 131 4XX -0.00002 0.00003 -0.00003 -0.00001 0.00007 132 4YY -0.00003 0.00001 -0.00002 -0.00006 0.00006 133 4ZZ 0.00008 -0.00002 -0.00005 0.00010 -0.00004 134 4XY 0.00001 0.00003 -0.00003 0.00000 0.00001 135 4XZ 0.00003 0.00005 -0.00007 0.00016 -0.00005 136 4YZ -0.00008 -0.00008 0.00025 0.00015 0.00018 137 17 H 1S -0.00014 -0.00034 0.00075 -0.00023 0.00079 138 2S 0.00026 -0.00055 0.00013 -0.00052 0.00171 139 18 H 1S 0.00034 0.00016 -0.00005 0.00091 0.00014 140 2S 0.00020 0.00011 0.00001 0.00142 0.00074 141 19 O 1S -0.00577 0.00129 0.00202 -0.00461 0.00427 142 2S 0.01418 -0.00292 -0.00407 0.01038 -0.00959 143 2PX 0.00478 -0.00996 0.00283 0.01006 -0.02524 144 2PY 0.01416 -0.01443 0.00007 -0.01494 -0.00694 145 2PZ -0.03039 0.00548 0.02386 -0.00628 -0.01217 146 3S 0.01453 0.00138 -0.00699 0.01560 -0.01056 147 3PX 0.00083 -0.00611 0.00411 0.00500 -0.01689 148 3PY 0.01067 -0.01026 -0.00056 -0.00884 -0.00517 149 3PZ -0.02112 0.00363 0.01669 -0.00262 -0.01008 150 4XX -0.00006 -0.00040 0.00012 0.00026 -0.00029 151 4YY 0.00075 -0.00067 -0.00004 -0.00110 -0.00014 152 4ZZ -0.00058 0.00009 0.00052 -0.00001 0.00042 153 4XY 0.00021 -0.00027 -0.00021 0.00015 -0.00112 154 4XZ -0.00033 0.00022 0.00011 -0.00023 0.00003 155 4YZ -0.00091 -0.00004 0.00101 -0.00023 -0.00048 156 20 O 1S 0.00008 -0.00084 -0.00046 -0.00009 -0.00015 157 2S -0.00010 0.00115 0.00109 0.00022 0.00052 158 2PX -0.00062 0.00151 0.00144 -0.00661 0.00027 159 2PY 0.00229 -0.00260 -0.00073 0.00335 -0.00098 160 2PZ -0.00058 -0.00143 0.00197 0.00188 -0.00268 161 3S -0.00343 0.00233 0.00317 0.00181 0.00074 162 3PX 0.00018 0.00024 0.00102 -0.00402 0.00048 163 3PY 0.00178 -0.00178 -0.00109 0.00182 -0.00057 164 3PZ -0.00086 -0.00040 0.00150 0.00049 -0.00164 165 4XX -0.00012 0.00016 0.00003 0.00013 -0.00002 166 4YY 0.00007 -0.00009 0.00000 -0.00046 -0.00005 167 4ZZ 0.00031 -0.00019 -0.00009 0.00012 0.00015 168 4XY 0.00030 -0.00051 0.00024 0.00031 -0.00001 169 4XZ -0.00002 -0.00022 0.00015 -0.00003 -0.00005 170 4YZ -0.00006 0.00024 -0.00025 -0.00008 0.00010 171 21 C 1S 0.00015 0.00103 -0.00126 0.00199 -0.00025 172 2S 0.00013 -0.00289 0.00282 -0.00468 0.00015 173 2PX 0.00350 -0.00370 0.00312 -0.00544 -0.00202 174 2PY 0.00217 0.00182 -0.00488 0.00848 -0.00017 175 2PZ -0.00147 0.00285 -0.00239 0.00537 0.00170 176 3S -0.00221 -0.00283 0.00378 -0.00422 0.00203 177 3PX 0.00008 -0.00181 0.00263 -0.00238 -0.00103 178 3PY 0.00420 -0.00077 -0.00319 0.00289 -0.00131 179 3PZ -0.00242 0.00131 0.00090 0.00185 -0.00210 180 4XX -0.00029 -0.00009 0.00017 -0.00001 -0.00091 181 4YY -0.00054 0.00027 0.00053 0.00003 0.00003 182 4ZZ 0.00103 -0.00007 -0.00096 0.00019 0.00076 183 4XY -0.00005 0.00042 -0.00044 0.00022 0.00083 184 4XZ -0.00063 0.00023 0.00025 0.00033 0.00024 185 4YZ 0.00099 -0.00035 -0.00043 -0.00045 0.00031 186 22 H 1S 0.00245 0.00013 -0.00287 0.00122 0.00299 187 2S 0.00636 0.00052 -0.00682 0.00213 0.00594 188 23 H 1S -0.00282 0.00036 0.00079 0.00053 -0.00162 189 2S -0.00397 0.00066 0.00210 0.00107 -0.00432 96 97 98 99 100 96 4YZ 0.00104 97 10 H 1S 0.01062 0.22184 98 2S 0.00864 0.17495 0.16283 99 11 H 1S -0.00339 -0.01629 -0.01795 0.21819 100 2S -0.00252 -0.01948 -0.02112 0.17494 0.16159 101 12 H 1S -0.00090 -0.00622 -0.01246 0.00069 -0.00193 102 2S -0.00130 -0.01824 -0.02491 -0.00193 -0.00005 103 13 C 1S -0.00021 -0.00604 -0.00814 0.00909 0.00932 104 2S 0.00060 0.01227 0.02021 -0.01899 -0.01884 105 2PX -0.00067 -0.00312 -0.01075 -0.00247 -0.00454 106 2PY 0.00011 -0.00863 -0.01126 0.02699 0.05316 107 2PZ -0.00060 -0.03154 -0.06317 0.02324 0.04899 108 3S 0.00161 0.03359 0.04504 -0.05104 -0.04957 109 3PX 0.00006 0.00593 0.00119 -0.00104 -0.00111 110 3PY -0.00046 -0.00716 -0.00784 0.00614 0.01690 111 3PZ -0.00087 -0.03760 -0.05671 0.01939 0.02845 112 4XX 0.00001 -0.00052 -0.00156 -0.00157 -0.00084 113 4YY -0.00004 -0.00001 -0.00003 0.00623 0.00688 114 4ZZ -0.00005 -0.00062 -0.00030 -0.00179 -0.00434 115 4XY 0.00003 0.00025 0.00062 -0.00042 -0.00031 116 4XZ -0.00020 -0.00241 -0.00308 -0.00017 -0.00005 117 4YZ -0.00005 0.00090 0.00170 0.00551 0.00302 118 14 H 1S 0.00073 0.00340 0.00250 -0.01155 -0.00804 119 2S 0.00084 0.01380 0.01340 -0.00962 -0.00362 120 15 H 1S -0.00068 -0.01086 -0.02316 -0.01311 -0.01041 121 2S -0.00129 -0.01936 -0.03267 -0.01254 -0.00952 122 16 C 1S 0.00004 -0.00103 -0.00250 -0.00704 -0.00832 123 2S -0.00050 0.00055 0.00183 0.01404 0.01802 124 2PX 0.00030 -0.00092 0.00307 0.00053 0.00081 125 2PY -0.00080 -0.00127 -0.00294 -0.03513 -0.05862 126 2PZ 0.00097 -0.00031 -0.00208 -0.00453 -0.02083 127 3S -0.00134 0.00605 0.01343 0.04543 0.04394 128 3PX -0.00017 -0.00232 -0.00220 0.00092 0.00111 129 3PY -0.00055 -0.00204 0.00021 -0.03582 -0.04596 130 3PZ 0.00117 0.00205 0.00176 -0.00186 -0.00676 131 4XX 0.00000 -0.00011 -0.00042 -0.00063 -0.00190 132 4YY -0.00004 -0.00025 -0.00023 -0.00006 0.00051 133 4ZZ 0.00008 0.00013 0.00016 -0.00017 0.00002 134 4XY 0.00002 -0.00016 0.00018 0.00023 0.00030 135 4XZ 0.00019 0.00018 0.00096 0.00003 -0.00004 136 4YZ 0.00011 0.00108 0.00207 -0.00184 -0.00262 137 17 H 1S -0.00046 0.00034 -0.00301 -0.00652 -0.01580 138 2S -0.00083 -0.00344 -0.01101 -0.01109 -0.02033 139 18 H 1S 0.00069 0.00209 0.00613 -0.00589 -0.01547 140 2S 0.00157 0.00483 0.00877 -0.01208 -0.02102 141 19 O 1S 0.00215 0.01256 0.01245 0.00172 -0.00532 142 2S -0.00477 -0.02757 -0.02642 -0.00395 0.01031 143 2PX -0.00648 0.00101 0.00796 -0.01257 -0.01449 144 2PY 0.00728 0.00831 0.00471 0.00546 -0.02173 145 2PZ -0.00158 0.06436 0.11853 -0.00302 -0.00420 146 3S -0.00873 -0.06159 -0.05255 -0.00380 0.02418 147 3PX -0.00349 0.01121 0.02161 -0.00974 -0.01041 148 3PY 0.00418 0.00314 -0.00142 0.00420 -0.01408 149 3PZ -0.00136 0.05342 0.08788 -0.00007 0.00059 150 4XX -0.00022 0.00138 -0.00017 -0.00110 -0.00164 151 4YY 0.00054 -0.00007 0.00023 0.00128 -0.00067 152 4ZZ 0.00035 0.00561 0.00502 -0.00011 -0.00030 153 4XY -0.00015 -0.00167 -0.00189 0.00011 0.00039 154 4XZ -0.00025 -0.00447 -0.00190 0.00006 -0.00028 155 4YZ -0.00004 0.00261 0.00483 -0.00090 -0.00125 156 20 O 1S -0.00020 -0.00256 -0.00306 0.00023 -0.00077 157 2S 0.00037 0.00643 0.00767 -0.00182 -0.00013 158 2PX 0.00322 0.01344 0.03095 -0.00875 -0.02469 159 2PY -0.00140 -0.01108 -0.03154 0.01135 0.01730 160 2PZ -0.00172 -0.00172 0.00539 0.00543 -0.00037 161 3S 0.00041 0.01878 0.02030 -0.00102 0.00655 162 3PX 0.00164 0.00890 0.02060 -0.00743 -0.01886 163 3PY -0.00092 -0.01046 -0.02583 0.01042 0.01470 164 3PZ -0.00148 -0.00066 0.00379 0.00472 -0.00033 165 4XX 0.00009 0.00053 0.00098 -0.00054 -0.00078 166 4YY 0.00017 0.00028 0.00120 -0.00042 -0.00098 167 4ZZ -0.00028 -0.00111 -0.00211 -0.00047 -0.00064 168 4XY -0.00014 0.00111 0.00032 -0.00061 -0.00065 169 4XZ 0.00022 0.00115 0.00139 0.00011 0.00008 170 4YZ 0.00002 -0.00068 -0.00120 0.00042 0.00094 171 21 C 1S -0.00092 -0.00579 -0.00715 0.00073 0.00353 172 2S 0.00220 0.01550 0.01916 -0.00276 -0.01131 173 2PX 0.00298 0.01447 0.02193 -0.00011 -0.00830 174 2PY -0.00440 -0.02634 -0.02990 -0.00447 0.00241 175 2PZ -0.00158 -0.01194 -0.02581 0.00364 0.01294 176 3S 0.00217 0.02596 0.02595 -0.00574 -0.01507 177 3PX 0.00113 0.01227 0.01710 -0.00090 -0.00509 178 3PY -0.00214 -0.02370 -0.02548 0.00105 0.00195 179 3PZ -0.00105 0.00102 0.00148 0.00169 0.00515 180 4XX -0.00016 -0.00039 0.00124 -0.00050 -0.00103 181 4YY -0.00009 0.00121 0.00231 0.00032 0.00102 182 4ZZ 0.00016 -0.00252 -0.00530 0.00020 0.00058 183 4XY -0.00004 -0.00084 -0.00150 -0.00019 -0.00010 184 4XZ -0.00017 0.00092 0.00062 -0.00032 0.00005 185 4YZ 0.00023 -0.00187 -0.00271 0.00055 -0.00021 186 22 H 1S 0.00058 -0.00900 -0.02135 0.00142 0.00404 187 2S 0.00076 -0.02504 -0.04433 0.00336 0.00884 188 23 H 1S -0.00104 0.00145 0.00549 -0.00241 -0.00353 189 2S -0.00172 0.00299 0.01253 -0.00154 -0.00168 101 102 103 104 105 101 12 H 1S 0.21819 102 2S 0.17494 0.16159 103 13 C 1S -0.00704 -0.00832 2.05154 104 2S 0.01404 0.01802 -0.05380 0.30601 105 2PX 0.00053 0.00082 0.00053 0.00078 0.41276 106 2PY 0.03513 0.05862 0.00223 -0.00188 0.00173 107 2PZ -0.00453 -0.02083 -0.00316 0.00328 0.00173 108 3S 0.04543 0.04394 -0.18745 0.28606 -0.00722 109 3PX 0.00092 0.00111 0.00179 -0.00203 0.18595 110 3PY 0.03582 0.04596 -0.00057 -0.00364 -0.00086 111 3PZ -0.00186 -0.00676 0.00137 0.00354 -0.00241 112 4XX -0.00063 -0.00190 -0.01814 0.00083 -0.00301 113 4YY -0.00006 0.00051 -0.01548 -0.00521 0.00013 114 4ZZ -0.00017 0.00002 -0.01597 -0.00412 0.00293 115 4XY -0.00023 -0.00030 -0.00009 0.00008 -0.01564 116 4XZ 0.00003 -0.00004 -0.00031 0.00081 0.01918 117 4YZ 0.00184 0.00262 0.00174 -0.00350 -0.00024 118 14 H 1S -0.00652 -0.01580 -0.05362 0.10275 -0.22736 119 2S -0.01109 -0.02033 -0.00534 0.01864 -0.19538 120 15 H 1S -0.00589 -0.01547 -0.05379 0.10515 0.21285 121 2S -0.01208 -0.02102 -0.00797 0.02498 0.18939 122 16 C 1S 0.00909 0.00932 0.01065 -0.02006 -0.00120 123 2S -0.01899 -0.01884 -0.02006 0.03137 0.00256 124 2PX -0.00247 -0.00454 -0.00120 0.00256 0.00004 125 2PY -0.02699 -0.05316 0.06231 -0.12701 0.00100 126 2PZ 0.02324 0.04899 0.00423 -0.00788 -0.00478 127 3S -0.05104 -0.04957 0.00323 0.01290 0.00779 128 3PX -0.00104 -0.00111 -0.00004 0.00044 -0.00240 129 3PY -0.00614 -0.01690 0.01352 -0.03983 0.00039 130 3PZ 0.01939 0.02845 0.00384 -0.00889 -0.00252 131 4XX -0.00157 -0.00084 0.00233 -0.00541 -0.00023 132 4YY 0.00623 0.00688 -0.00690 0.01191 0.00027 133 4ZZ -0.00179 -0.00434 0.00200 -0.00471 -0.00005 134 4XY 0.00042 0.00031 -0.00008 0.00020 -0.01157 135 4XZ -0.00017 -0.00005 -0.00016 0.00034 -0.00027 136 4YZ -0.00551 -0.00302 0.00032 -0.00028 -0.00023 137 17 H 1S -0.01155 -0.00804 0.00908 -0.02193 0.01958 138 2S -0.00962 -0.00362 0.01100 -0.02277 0.03713 139 18 H 1S -0.01311 -0.01041 0.00759 -0.01870 -0.01962 140 2S -0.01254 -0.00952 0.00901 -0.01931 -0.03850 141 19 O 1S 0.00023 -0.00077 -0.00081 0.00140 -0.00324 142 2S -0.00182 -0.00013 0.00236 -0.00289 0.00727 143 2PX -0.00875 -0.02469 0.00478 -0.01640 0.01337 144 2PY -0.01135 -0.01730 -0.00076 -0.00279 -0.00522 145 2PZ 0.00543 -0.00036 0.00316 -0.01367 0.02170 146 3S -0.00102 0.00655 0.00081 -0.00737 0.01566 147 3PX -0.00743 -0.01886 0.00184 -0.01121 0.00755 148 3PY -0.01042 -0.01470 -0.00014 -0.00355 0.00121 149 3PZ 0.00472 -0.00033 0.00137 -0.00830 0.01355 150 4XX -0.00054 -0.00078 0.00034 -0.00064 0.00069 151 4YY -0.00042 -0.00098 0.00021 -0.00014 0.00033 152 4ZZ -0.00047 -0.00064 -0.00008 0.00099 -0.00103 153 4XY 0.00061 0.00065 0.00015 -0.00074 0.00038 154 4XZ 0.00011 0.00008 -0.00016 0.00003 -0.00121 155 4YZ -0.00042 -0.00094 0.00019 -0.00071 0.00138 156 20 O 1S 0.00172 -0.00532 0.00050 -0.00106 -0.00045 157 2S -0.00395 0.01031 -0.00045 0.00165 0.00026 158 2PX -0.01257 -0.01449 -0.00323 0.00572 0.00132 159 2PY -0.00546 0.02173 0.00002 0.00013 -0.00394 160 2PZ -0.00302 -0.00420 -0.00296 0.00625 -0.00735 161 3S -0.00380 0.02418 -0.00525 0.00947 0.00527 162 3PX -0.00974 -0.01041 -0.00337 0.00717 0.00247 163 3PY -0.00420 0.01408 0.00097 -0.00042 -0.00453 164 3PZ -0.00007 0.00059 -0.00312 0.00530 -0.00678 165 4XX -0.00110 -0.00164 0.00037 -0.00011 -0.00076 166 4YY 0.00128 -0.00067 0.00025 -0.00027 0.00010 167 4ZZ -0.00011 -0.00030 0.00034 -0.00018 -0.00018 168 4XY -0.00011 -0.00039 0.00008 -0.00012 -0.00019 169 4XZ 0.00006 -0.00028 0.00001 0.00004 -0.00022 170 4YZ 0.00090 0.00125 0.00017 -0.00013 -0.00002 171 21 C 1S 0.00073 0.00353 -0.00064 0.00116 -0.00365 172 2S -0.00276 -0.01131 0.00102 -0.00333 0.00929 173 2PX -0.00011 -0.00830 0.00114 -0.00360 0.00722 174 2PY 0.00447 -0.00241 0.00043 0.00061 -0.00353 175 2PZ 0.00364 0.01294 0.00373 -0.00581 0.01948 176 3S -0.00574 -0.01507 0.00328 -0.00301 0.01420 177 3PX -0.00090 -0.00509 -0.00010 0.00186 -0.00647 178 3PY -0.00105 -0.00195 0.00148 -0.00201 0.00329 179 3PZ 0.00169 0.00515 0.00235 -0.00368 0.01752 180 4XX -0.00050 -0.00103 -0.00040 0.00010 -0.00094 181 4YY 0.00032 0.00102 -0.00015 0.00022 -0.00034 182 4ZZ 0.00020 0.00058 0.00018 -0.00016 0.00053 183 4XY 0.00019 0.00010 -0.00011 0.00062 -0.00003 184 4XZ -0.00032 0.00005 -0.00014 0.00016 -0.00065 185 4YZ -0.00055 0.00021 -0.00022 0.00050 -0.00040 186 22 H 1S 0.00142 0.00404 0.00271 -0.00427 0.00924 187 2S 0.00336 0.00884 0.00032 -0.00009 -0.00785 188 23 H 1S -0.00241 -0.00353 -0.00120 0.00158 -0.00481 189 2S -0.00154 -0.00168 -0.00199 0.00328 -0.01078 106 107 108 109 110 106 2PY 0.38130 107 2PZ -0.00898 0.38501 108 3S 0.00475 -0.03192 0.30554 109 3PX 0.00109 -0.00060 -0.00641 0.08490 110 3PY 0.17520 -0.00427 0.00287 0.00022 0.08708 111 3PZ -0.00507 0.18467 -0.01986 -0.00271 -0.00460 112 4XX -0.01098 0.01520 0.00074 -0.00139 -0.00469 113 4YY 0.01559 -0.00009 -0.00444 0.00009 0.00628 114 4ZZ -0.00820 -0.01088 -0.00219 0.00130 -0.00327 115 4XY -0.00040 -0.00017 0.00055 -0.00708 -0.00008 116 4XZ -0.00008 0.00271 0.00067 0.00841 -0.00039 117 4YZ 0.00149 -0.01115 -0.00290 0.00002 0.00109 118 14 H 1S -0.09234 0.10876 0.09101 -0.10334 -0.04146 119 2S -0.07466 0.09645 0.00721 -0.08625 -0.02894 120 15 H 1S -0.08997 0.13583 0.08382 0.09415 -0.04358 121 2S -0.07452 0.12248 0.00630 0.08407 -0.03491 122 16 C 1S -0.06231 0.00423 0.00323 -0.00004 -0.01352 123 2S 0.12701 -0.00789 0.01290 0.00044 0.03983 124 2PX -0.00101 -0.00478 0.00779 -0.00240 -0.00040 125 2PY -0.31593 -0.00511 -0.12945 0.00091 -0.14926 126 2PZ 0.00512 0.01504 -0.00819 -0.00032 0.01851 127 3S 0.12945 -0.00820 -0.00339 0.00256 0.03489 128 3PX -0.00091 -0.00032 0.00256 -0.00241 -0.00017 129 3PY -0.14926 -0.01851 -0.03489 0.00017 -0.06863 130 3PZ 0.00394 -0.00368 -0.01120 0.00082 0.01069 131 4XX -0.00731 0.00085 -0.00602 -0.00001 -0.00307 132 4YY 0.00849 0.00021 0.01302 0.00002 0.00467 133 4ZZ -0.00824 0.00152 -0.00545 -0.00007 -0.00445 134 4XY 0.00019 -0.00041 0.00073 -0.00534 0.00016 135 4XZ 0.00014 -0.00080 0.00078 -0.00008 0.00001 136 4YZ 0.00024 -0.01042 -0.00034 -0.00003 -0.00012 137 17 H 1S -0.02899 -0.00456 -0.03357 0.01021 -0.01686 138 2S -0.05132 -0.00343 -0.03142 0.01687 -0.02324 139 18 H 1S -0.02873 -0.01318 -0.02322 -0.00924 -0.01580 140 2S -0.05198 -0.01488 -0.02112 -0.01704 -0.02205 141 19 O 1S -0.00141 -0.00342 0.00971 -0.00213 -0.00154 142 2S 0.00427 0.00369 -0.01962 0.00505 0.00342 143 2PX 0.00542 0.01499 0.00135 0.00325 0.01696 144 2PY -0.00520 0.00420 0.03636 -0.01463 -0.00680 145 2PZ 0.00598 -0.00501 0.00327 0.01380 0.03240 146 3S 0.00270 0.03214 -0.03687 0.00947 0.00214 147 3PX 0.00185 0.01573 0.00372 0.00201 0.01119 148 3PY -0.00367 0.00977 0.02137 -0.00794 -0.00534 149 3PZ 0.00504 -0.00633 0.00365 0.00936 0.02288 150 4XX 0.00068 0.00005 -0.00052 0.00032 0.00076 151 4YY 0.00041 -0.00077 0.00197 -0.00048 -0.00020 152 4ZZ -0.00009 -0.00314 0.00101 -0.00013 -0.00011 153 4XY 0.00052 0.00116 0.00013 -0.00021 0.00086 154 4XZ -0.00018 0.00013 0.00013 -0.00067 0.00041 155 4YZ 0.00037 -0.00027 -0.00009 0.00076 0.00133 156 20 O 1S 0.00007 0.00155 -0.00237 0.00065 -0.00037 157 2S 0.00151 -0.00181 0.00621 -0.00232 0.00187 158 2PX -0.00213 -0.00836 0.02780 0.00097 -0.00897 159 2PY 0.00488 0.00491 -0.00445 -0.01059 0.00445 160 2PZ 0.00101 0.00100 0.00667 -0.00942 -0.00997 161 3S -0.00707 -0.02017 0.01570 -0.00197 -0.00168 162 3PX -0.00426 -0.01229 0.02332 0.00046 -0.00916 163 3PY 0.00433 0.00614 -0.00467 -0.00837 0.00267 164 3PZ 0.00244 0.00043 0.00769 -0.00725 -0.00574 165 4XX 0.00031 0.00054 -0.00028 -0.00015 0.00008 166 4YY 0.00063 0.00053 0.00030 0.00043 0.00036 167 4ZZ 0.00072 0.00035 -0.00069 -0.00014 0.00037 168 4XY -0.00016 0.00024 -0.00041 -0.00019 0.00025 169 4XZ -0.00024 -0.00001 0.00000 -0.00011 -0.00040 170 4YZ -0.00010 0.00015 -0.00011 0.00018 0.00027 171 21 C 1S 0.00058 0.00151 0.00170 -0.00193 -0.00077 172 2S -0.00137 -0.00371 0.00157 0.00337 0.00099 173 2PX -0.00247 -0.00523 0.00308 0.00262 -0.00072 174 2PY 0.00084 0.00545 -0.01255 0.00063 -0.00262 175 2PZ 0.00420 -0.00575 -0.02454 0.00958 0.00623 176 3S -0.00399 -0.00877 0.00278 0.00660 -0.00136 177 3PX 0.00252 -0.00191 0.00637 -0.00291 0.00144 178 3PY 0.00147 0.00475 -0.00633 0.00017 -0.00115 179 3PZ 0.00411 -0.00655 -0.00634 0.00768 0.00492 180 4XX 0.00068 0.00045 0.00189 -0.00058 0.00054 181 4YY 0.00006 -0.00026 -0.00039 -0.00013 0.00026 182 4ZZ -0.00030 -0.00039 -0.00168 0.00036 -0.00062 183 4XY -0.00012 -0.00032 -0.00030 0.00023 -0.00115 184 4XZ 0.00008 -0.00009 -0.00070 -0.00018 0.00028 185 4YZ -0.00012 -0.00008 0.00091 -0.00073 -0.00106 186 22 H 1S -0.00113 -0.00208 -0.01646 0.00455 0.00082 187 2S -0.00092 0.00569 -0.01820 -0.00275 -0.00195 188 23 H 1S 0.00151 0.00278 0.00667 -0.00259 0.00143 189 2S 0.00552 0.00282 0.01125 -0.00550 0.00422 111 112 113 114 115 111 3PZ 0.09966 112 4XX 0.00708 0.00112 113 4YY -0.00038 -0.00039 0.00123 114 4ZZ -0.00452 -0.00008 -0.00030 0.00093 115 4XY -0.00001 0.00012 -0.00003 -0.00010 0.00093 116 4XZ 0.00132 -0.00008 0.00002 0.00008 -0.00071 117 4YZ -0.00560 -0.00052 0.00023 0.00035 0.00001 118 14 H 1S 0.05389 0.00914 -0.00542 -0.00381 0.00923 119 2S 0.04085 0.00779 -0.00374 -0.00295 0.00850 120 15 H 1S 0.06521 0.00670 -0.00521 -0.00128 -0.00846 121 2S 0.05817 0.00550 -0.00370 -0.00039 -0.00804 122 16 C 1S 0.00384 0.00233 -0.00690 0.00200 0.00008 123 2S -0.00889 -0.00541 0.01191 -0.00471 -0.00020 124 2PX -0.00252 -0.00023 0.00027 -0.00005 0.01157 125 2PY -0.00394 0.00731 -0.00849 0.00824 0.00019 126 2PZ -0.00368 0.00085 0.00021 0.00152 0.00041 127 3S -0.01120 -0.00602 0.01302 -0.00545 -0.00073 128 3PX 0.00082 -0.00001 0.00002 -0.00007 0.00534 129 3PY -0.01069 0.00307 -0.00467 0.00445 0.00016 130 3PZ -0.00839 -0.00005 0.00039 0.00108 0.00008 131 4XX -0.00005 0.00021 -0.00011 0.00026 -0.00006 132 4YY 0.00039 -0.00011 -0.00003 -0.00024 -0.00002 133 4ZZ 0.00108 0.00026 -0.00024 0.00015 0.00009 134 4XY -0.00008 0.00006 0.00002 -0.00009 0.00087 135 4XZ -0.00052 -0.00004 0.00005 0.00001 0.00055 136 4YZ -0.00538 -0.00042 0.00008 0.00033 0.00002 137 17 H 1S -0.00681 -0.00017 0.00190 0.00116 -0.00703 138 2S -0.00100 0.00084 -0.00132 0.00229 -0.00672 139 18 H 1S -0.01221 -0.00028 0.00233 0.00096 0.00680 140 2S -0.01042 0.00098 -0.00083 0.00190 0.00690 141 19 O 1S -0.00242 -0.00020 -0.00008 0.00034 0.00011 142 2S 0.00452 0.00030 0.00015 -0.00067 -0.00024 143 2PX -0.02304 0.00164 -0.00041 -0.00167 -0.00037 144 2PY 0.01199 0.00000 -0.00056 0.00028 0.00015 145 2PZ -0.06827 0.00069 0.00017 -0.00101 -0.00055 146 3S 0.01993 0.00134 0.00073 -0.00167 -0.00055 147 3PX -0.01717 0.00136 -0.00012 -0.00143 -0.00016 148 3PY 0.01244 0.00021 -0.00035 0.00008 0.00000 149 3PZ -0.05037 0.00044 0.00028 -0.00102 -0.00038 150 4XX -0.00045 -0.00001 -0.00006 0.00008 0.00000 151 4YY 0.00040 -0.00008 0.00000 0.00005 -0.00002 152 4ZZ -0.00202 -0.00009 0.00000 0.00002 0.00003 153 4XY -0.00019 0.00009 0.00001 -0.00010 -0.00004 154 4XZ -0.00048 0.00002 -0.00004 0.00003 0.00005 155 4YZ -0.00262 0.00003 -0.00003 -0.00001 -0.00003 156 20 O 1S 0.00203 0.00012 -0.00006 -0.00009 -0.00015 157 2S -0.00469 -0.00040 -0.00001 0.00011 0.00039 158 2PX -0.00512 -0.00037 -0.00118 0.00060 0.00054 159 2PY 0.01502 0.00005 0.00062 -0.00073 0.00015 160 2PZ 0.01360 0.00004 -0.00083 -0.00058 0.00119 161 3S -0.01648 -0.00096 0.00016 0.00036 0.00035 162 3PX -0.00467 -0.00054 -0.00087 0.00060 0.00027 163 3PY 0.01312 0.00008 0.00053 -0.00064 0.00001 164 3PZ 0.00908 -0.00005 -0.00053 -0.00045 0.00087 165 4XX 0.00016 0.00002 -0.00005 0.00000 0.00008 166 4YY -0.00033 0.00001 -0.00002 0.00002 0.00001 167 4ZZ 0.00081 0.00000 0.00000 0.00000 -0.00002 168 4XY 0.00015 0.00001 0.00000 0.00001 0.00002 169 4XZ 0.00011 0.00001 -0.00001 -0.00001 -0.00002 170 4YZ -0.00020 -0.00001 0.00006 -0.00001 -0.00006 171 21 C 1S 0.00096 -0.00017 0.00003 -0.00012 0.00015 172 2S -0.00470 -0.00004 -0.00040 0.00034 -0.00010 173 2PX -0.00589 0.00015 -0.00045 0.00035 -0.00023 174 2PY 0.00778 0.00030 -0.00016 -0.00019 0.00027 175 2PZ 0.00036 0.00041 0.00018 -0.00026 -0.00081 176 3S -0.00684 -0.00024 -0.00048 0.00055 -0.00010 177 3PX -0.00426 0.00006 -0.00009 -0.00014 0.00005 178 3PY 0.00867 0.00010 0.00003 -0.00012 -0.00025 179 3PZ -0.00731 -0.00006 0.00012 -0.00028 -0.00037 180 4XX -0.00109 0.00002 -0.00002 -0.00007 0.00004 181 4YY -0.00071 -0.00002 0.00003 -0.00002 0.00003 182 4ZZ 0.00194 0.00000 0.00002 0.00007 -0.00007 183 4XY 0.00124 -0.00006 -0.00003 0.00006 0.00001 184 4XZ -0.00028 0.00002 0.00000 -0.00001 0.00002 185 4YZ 0.00235 -0.00004 -0.00003 0.00004 0.00002 186 22 H 1S 0.00558 0.00036 -0.00008 0.00017 -0.00055 187 2S 0.01799 0.00049 0.00014 0.00024 -0.00042 188 23 H 1S -0.00268 -0.00005 0.00002 -0.00028 0.00026 189 2S -0.00708 0.00002 0.00015 -0.00072 0.00033 116 117 118 119 120 116 4XZ 0.00129 117 4YZ -0.00011 0.00085 118 14 H 1S -0.01025 -0.00491 0.21466 119 2S -0.01026 -0.00367 0.16527 0.15501 120 15 H 1S 0.01175 -0.00603 -0.02493 -0.04824 0.21534 121 2S 0.01094 -0.00493 -0.04766 -0.04974 0.17001 122 16 C 1S -0.00016 -0.00032 0.00908 0.01100 0.00759 123 2S 0.00034 0.00028 -0.02193 -0.02277 -0.01870 124 2PX -0.00027 0.00023 0.01958 0.03713 -0.01962 125 2PY -0.00014 0.00024 0.02899 0.05132 0.02873 126 2PZ -0.00080 0.01042 -0.00456 -0.00343 -0.01318 127 3S 0.00078 0.00034 -0.03358 -0.03142 -0.02322 128 3PX -0.00008 0.00003 0.01021 0.01687 -0.00924 129 3PY -0.00001 -0.00012 0.01686 0.02324 0.01580 130 3PZ -0.00052 0.00538 -0.00681 -0.00100 -0.01221 131 4XX -0.00004 0.00042 -0.00017 0.00084 -0.00028 132 4YY 0.00005 -0.00008 0.00190 -0.00132 0.00233 133 4ZZ 0.00001 -0.00033 0.00116 0.00229 0.00096 134 4XY -0.00055 0.00002 0.00703 0.00672 -0.00680 135 4XZ 0.00000 0.00010 0.00089 0.00174 -0.00135 136 4YZ -0.00010 0.00056 -0.00308 -0.00263 -0.00413 137 17 H 1S 0.00089 0.00308 -0.02550 -0.02904 0.01572 138 2S 0.00174 0.00263 -0.02904 -0.03502 0.02908 139 18 H 1S -0.00135 0.00413 0.01572 0.02908 -0.02796 140 2S -0.00245 0.00367 0.03051 0.04104 -0.03219 141 19 O 1S 0.00006 0.00013 0.00103 -0.00377 -0.00141 142 2S -0.00004 -0.00014 -0.00336 0.00535 0.00169 143 2PX 0.00008 -0.00038 -0.00260 0.02323 0.00441 144 2PY 0.00056 -0.00040 0.00227 -0.03100 0.00105 145 2PZ 0.00109 0.00079 -0.01201 0.05103 0.00383 146 3S -0.00029 -0.00159 0.00041 0.01757 0.01307 147 3PX -0.00028 -0.00069 0.00192 0.02292 0.00405 148 3PY 0.00062 -0.00052 0.00043 -0.02193 0.00499 149 3PZ 0.00018 0.00075 -0.00759 0.03768 -0.00005 150 4XX 0.00022 0.00001 -0.00095 -0.00056 0.00044 151 4YY 0.00004 0.00005 -0.00072 -0.00271 -0.00019 152 4ZZ -0.00017 0.00011 0.00028 0.00064 -0.00145 153 4XY 0.00000 -0.00003 0.00002 0.00052 0.00018 154 4XZ 0.00002 -0.00001 0.00070 0.00103 -0.00034 155 4YZ 0.00010 0.00001 -0.00079 0.00165 0.00042 156 20 O 1S 0.00003 -0.00019 0.00044 -0.00017 0.00027 157 2S -0.00008 0.00022 -0.00061 0.00111 -0.00065 158 2PX 0.00051 0.00070 -0.00258 -0.01760 0.00015 159 2PY -0.00026 -0.00001 0.00222 -0.00904 -0.00219 160 2PZ -0.00039 0.00032 0.00350 -0.01747 -0.00387 161 3S -0.00008 0.00158 -0.00501 -0.00371 -0.00194 162 3PX 0.00043 0.00076 -0.00384 -0.01811 0.00028 163 3PY -0.00015 -0.00024 0.00247 -0.00676 -0.00135 164 3PZ -0.00039 0.00019 0.00294 -0.01229 -0.00357 165 4XX -0.00005 -0.00002 0.00055 0.00076 -0.00039 166 4YY 0.00003 -0.00005 -0.00006 0.00046 0.00011 167 4ZZ 0.00003 -0.00011 0.00003 -0.00025 0.00012 168 4XY -0.00002 -0.00006 0.00026 0.00059 0.00006 169 4XZ -0.00001 0.00001 0.00007 -0.00028 -0.00004 170 4YZ -0.00002 0.00000 0.00000 0.00053 0.00003 171 21 C 1S -0.00038 0.00004 0.00202 0.00138 -0.00148 172 2S 0.00079 -0.00002 -0.00552 -0.00460 0.00355 173 2PX 0.00074 0.00001 -0.00365 -0.00342 0.00277 174 2PY -0.00068 -0.00035 0.00404 0.00624 -0.00100 175 2PZ 0.00079 0.00024 -0.00934 0.00007 0.00485 176 3S 0.00115 -0.00009 -0.00886 -0.00788 0.00528 177 3PX -0.00020 -0.00001 0.00377 0.00289 -0.00304 178 3PY 0.00000 -0.00026 -0.00180 -0.00544 0.00225 179 3PZ 0.00054 0.00023 -0.01049 -0.00197 0.00347 180 4XX -0.00005 0.00001 0.00042 0.00056 -0.00050 181 4YY -0.00002 0.00001 0.00007 0.00095 -0.00025 182 4ZZ 0.00004 -0.00003 -0.00023 -0.00137 0.00028 183 4XY 0.00001 0.00001 -0.00019 -0.00144 0.00012 184 4XZ -0.00004 0.00000 0.00042 0.00098 -0.00030 185 4YZ 0.00004 0.00000 -0.00002 -0.00304 0.00004 186 22 H 1S 0.00060 0.00000 -0.00344 -0.00259 0.00362 187 2S -0.00009 -0.00018 0.00721 -0.00019 -0.00035 188 23 H 1S -0.00039 0.00002 0.00225 0.00273 -0.00207 189 2S -0.00090 0.00011 0.00548 0.00779 -0.00580 121 122 123 124 125 121 2S 0.15203 122 16 C 1S 0.00901 2.05154 123 2S -0.01931 -0.05380 0.30601 124 2PX -0.03850 0.00053 0.00078 0.41276 125 2PY 0.05198 -0.00223 0.00188 -0.00173 0.38130 126 2PZ -0.01489 -0.00316 0.00328 0.00173 0.00898 127 3S -0.02112 -0.18745 0.28606 -0.00722 -0.00475 128 3PX -0.01704 0.00179 -0.00203 0.18595 -0.00109 129 3PY 0.02205 0.00057 0.00364 0.00086 0.17520 130 3PZ -0.01042 0.00137 0.00354 -0.00241 0.00507 131 4XX 0.00098 -0.01814 0.00083 -0.00301 0.01098 132 4YY -0.00083 -0.01548 -0.00521 0.00013 -0.01559 133 4ZZ 0.00190 -0.01597 -0.00412 0.00293 0.00820 134 4XY -0.00690 0.00009 -0.00008 0.01564 -0.00040 135 4XZ -0.00245 -0.00031 0.00081 0.01918 0.00008 136 4YZ -0.00367 -0.00174 0.00350 0.00024 0.00149 137 17 H 1S 0.03051 -0.05362 0.10275 -0.22736 0.09234 138 2S 0.04104 -0.00534 0.01864 -0.19538 0.07466 139 18 H 1S -0.03219 -0.05379 0.10515 0.21285 0.08997 140 2S -0.03528 -0.00797 0.02498 0.18939 0.07452 141 19 O 1S -0.00158 0.00050 -0.00106 -0.00045 -0.00007 142 2S 0.00194 -0.00045 0.00165 0.00026 -0.00151 143 2PX 0.00994 -0.00323 0.00572 0.00132 0.00213 144 2PY -0.00061 -0.00002 -0.00013 0.00394 0.00488 145 2PZ 0.01928 -0.00296 0.00625 -0.00735 -0.00101 146 3S 0.01065 -0.00525 0.00947 0.00527 0.00707 147 3PX 0.00699 -0.00337 0.00717 0.00247 0.00426 148 3PY 0.00349 -0.00097 0.00042 0.00453 0.00433 149 3PZ 0.00952 -0.00312 0.00530 -0.00678 -0.00244 150 4XX 0.00123 0.00037 -0.00011 -0.00076 -0.00031 151 4YY -0.00029 0.00025 -0.00027 0.00010 -0.00063 152 4ZZ -0.00165 0.00034 -0.00018 -0.00018 -0.00072 153 4XY 0.00034 -0.00008 0.00012 0.00019 -0.00016 154 4XZ 0.00014 0.00001 0.00004 -0.00022 0.00024 155 4YZ 0.00120 -0.00017 0.00013 0.00002 -0.00010 156 20 O 1S 0.00035 -0.00081 0.00140 -0.00324 0.00141 157 2S 0.00016 0.00236 -0.00289 0.00727 -0.00427 158 2PX -0.00825 0.00479 -0.01640 0.01337 -0.00542 159 2PY -0.00171 0.00076 0.00279 0.00522 -0.00520 160 2PZ -0.01201 0.00316 -0.01367 0.02170 -0.00598 161 3S -0.00529 0.00081 -0.00737 0.01566 -0.00270 162 3PX -0.00719 0.00184 -0.01121 0.00755 -0.00185 163 3PY -0.00040 0.00014 0.00355 -0.00121 -0.00367 164 3PZ -0.00937 0.00137 -0.00830 0.01355 -0.00504 165 4XX -0.00038 0.00034 -0.00064 0.00069 -0.00068 166 4YY 0.00027 0.00021 -0.00014 0.00033 -0.00041 167 4ZZ 0.00053 -0.00008 0.00099 -0.00103 0.00009 168 4XY 0.00042 -0.00015 0.00074 -0.00038 0.00052 169 4XZ -0.00012 -0.00016 0.00003 -0.00121 0.00018 170 4YZ 0.00016 -0.00019 0.00071 -0.00138 0.00037 171 21 C 1S -0.00190 -0.00064 0.00116 -0.00365 -0.00058 172 2S 0.00529 0.00102 -0.00333 0.00929 0.00137 173 2PX 0.00568 0.00114 -0.00360 0.00722 0.00247 174 2PY -0.00266 -0.00043 -0.00061 0.00353 0.00084 175 2PZ 0.00689 0.00373 -0.00581 0.01948 -0.00420 176 3S 0.00624 0.00328 -0.00301 0.01420 0.00399 177 3PX -0.00198 -0.00010 0.00186 -0.00647 -0.00252 178 3PY 0.00179 -0.00148 0.00201 -0.00329 0.00147 179 3PZ 0.00336 0.00235 -0.00368 0.01752 -0.00411 180 4XX -0.00070 -0.00040 0.00010 -0.00094 -0.00068 181 4YY 0.00001 -0.00015 0.00022 -0.00034 -0.00006 182 4ZZ 0.00027 0.00018 -0.00016 0.00053 0.00030 183 4XY -0.00041 0.00011 -0.00062 0.00003 -0.00012 184 4XZ -0.00012 -0.00014 0.00016 -0.00065 -0.00008 185 4YZ -0.00052 0.00022 -0.00050 0.00040 -0.00012 186 22 H 1S 0.00568 0.00271 -0.00427 0.00924 0.00113 187 2S 0.00170 0.00032 -0.00009 -0.00785 0.00092 188 23 H 1S -0.00371 -0.00120 0.00158 -0.00481 -0.00151 189 2S -0.00773 -0.00199 0.00328 -0.01078 -0.00552 126 127 128 129 130 126 2PZ 0.38501 127 3S -0.03192 0.30554 128 3PX -0.00060 -0.00641 0.08490 129 3PY 0.00427 -0.00287 -0.00022 0.08708 130 3PZ 0.18467 -0.01986 -0.00271 0.00460 0.09966 131 4XX 0.01519 0.00074 -0.00139 0.00469 0.00708 132 4YY -0.00009 -0.00444 0.00009 -0.00628 -0.00038 133 4ZZ -0.01088 -0.00219 0.00130 0.00327 -0.00452 134 4XY 0.00017 -0.00055 0.00708 -0.00008 0.00001 135 4XZ 0.00271 0.00067 0.00841 0.00039 0.00132 136 4YZ 0.01115 0.00290 -0.00002 0.00109 0.00560 137 17 H 1S 0.10876 0.09101 -0.10334 0.04146 0.05389 138 2S 0.09645 0.00721 -0.08625 0.02894 0.04085 139 18 H 1S 0.13583 0.08382 0.09415 0.04359 0.06521 140 2S 0.12248 0.00630 0.08407 0.03491 0.05817 141 19 O 1S 0.00155 -0.00237 0.00065 0.00037 0.00203 142 2S -0.00181 0.00621 -0.00232 -0.00187 -0.00469 143 2PX -0.00836 0.02780 0.00097 0.00897 -0.00512 144 2PY -0.00491 0.00445 0.01060 0.00445 -0.01502 145 2PZ 0.00100 0.00667 -0.00942 0.00997 0.01360 146 3S -0.02017 0.01570 -0.00197 0.00168 -0.01648 147 3PX -0.01229 0.02332 0.00046 0.00916 -0.00467 148 3PY -0.00614 0.00467 0.00837 0.00267 -0.01312 149 3PZ 0.00043 0.00769 -0.00725 0.00574 0.00908 150 4XX 0.00054 -0.00028 -0.00015 -0.00008 0.00016 151 4YY 0.00053 0.00030 0.00043 -0.00036 -0.00033 152 4ZZ 0.00035 -0.00069 -0.00014 -0.00037 0.00081 153 4XY -0.00024 0.00041 0.00019 0.00025 -0.00015 154 4XZ -0.00001 0.00000 -0.00011 0.00040 0.00011 155 4YZ -0.00015 0.00011 -0.00018 0.00027 0.00020 156 20 O 1S -0.00342 0.00971 -0.00213 0.00154 -0.00242 157 2S 0.00369 -0.01962 0.00505 -0.00342 0.00452 158 2PX 0.01499 0.00135 0.00325 -0.01696 -0.02304 159 2PY -0.00420 -0.03636 0.01463 -0.00680 -0.01199 160 2PZ -0.00501 0.00327 0.01380 -0.03240 -0.06827 161 3S 0.03214 -0.03687 0.00947 -0.00214 0.01992 162 3PX 0.01573 0.00372 0.00201 -0.01119 -0.01717 163 3PY -0.00977 -0.02137 0.00794 -0.00534 -0.01244 164 3PZ -0.00633 0.00365 0.00936 -0.02288 -0.05037 165 4XX 0.00005 -0.00052 0.00032 -0.00076 -0.00045 166 4YY -0.00077 0.00197 -0.00048 0.00020 0.00040 167 4ZZ -0.00314 0.00101 -0.00013 0.00011 -0.00202 168 4XY -0.00116 -0.00013 0.00021 0.00086 0.00019 169 4XZ 0.00013 0.00013 -0.00067 -0.00041 -0.00048 170 4YZ 0.00027 0.00009 -0.00076 0.00133 0.00262 171 21 C 1S 0.00151 0.00170 -0.00192 0.00077 0.00096 172 2S -0.00371 0.00157 0.00337 -0.00099 -0.00470 173 2PX -0.00523 0.00308 0.00262 0.00072 -0.00589 174 2PY -0.00545 0.01255 -0.00063 -0.00262 -0.00778 175 2PZ -0.00575 -0.02454 0.00958 -0.00623 0.00036 176 3S -0.00877 0.00278 0.00660 0.00136 -0.00684 177 3PX -0.00191 0.00637 -0.00291 -0.00144 -0.00426 178 3PY -0.00475 0.00632 -0.00017 -0.00115 -0.00867 179 3PZ -0.00655 -0.00634 0.00768 -0.00492 -0.00731 180 4XX 0.00045 0.00189 -0.00058 -0.00054 -0.00109 181 4YY -0.00026 -0.00039 -0.00013 -0.00026 -0.00071 182 4ZZ -0.00039 -0.00168 0.00036 0.00062 0.00194 183 4XY 0.00032 0.00030 -0.00023 -0.00115 -0.00124 184 4XZ -0.00009 -0.00070 -0.00018 -0.00028 -0.00028 185 4YZ 0.00008 -0.00091 0.00073 -0.00106 -0.00235 186 22 H 1S -0.00208 -0.01646 0.00455 -0.00082 0.00558 187 2S 0.00569 -0.01820 -0.00275 0.00195 0.01799 188 23 H 1S 0.00278 0.00667 -0.00259 -0.00143 -0.00268 189 2S 0.00282 0.01125 -0.00550 -0.00422 -0.00708 131 132 133 134 135 131 4XX 0.00112 132 4YY -0.00039 0.00123 133 4ZZ -0.00008 -0.00030 0.00093 134 4XY -0.00012 0.00003 0.00010 0.00093 135 4XZ -0.00008 0.00002 0.00008 0.00071 0.00129 136 4YZ 0.00052 -0.00023 -0.00035 0.00001 0.00011 137 17 H 1S 0.00914 -0.00542 -0.00381 -0.00923 -0.01025 138 2S 0.00779 -0.00374 -0.00295 -0.00850 -0.01026 139 18 H 1S 0.00670 -0.00521 -0.00128 0.00846 0.01175 140 2S 0.00550 -0.00370 -0.00039 0.00804 0.01094 141 19 O 1S 0.00012 -0.00006 -0.00009 0.00015 0.00003 142 2S -0.00040 -0.00001 0.00011 -0.00039 -0.00008 143 2PX -0.00037 -0.00118 0.00060 -0.00054 0.00051 144 2PY -0.00005 -0.00062 0.00073 0.00015 0.00026 145 2PZ 0.00004 -0.00083 -0.00058 -0.00119 -0.00039 146 3S -0.00096 0.00016 0.00036 -0.00035 -0.00008 147 3PX -0.00054 -0.00087 0.00060 -0.00027 0.00043 148 3PY -0.00008 -0.00053 0.00064 0.00001 0.00015 149 3PZ -0.00005 -0.00053 -0.00045 -0.00087 -0.00039 150 4XX 0.00002 -0.00005 0.00000 -0.00008 -0.00005 151 4YY 0.00001 -0.00002 0.00002 -0.00001 0.00003 152 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00003 153 4XY -0.00001 0.00000 -0.00001 0.00002 0.00002 154 4XZ 0.00001 -0.00001 -0.00001 0.00002 -0.00001 155 4YZ 0.00001 -0.00006 0.00001 -0.00006 0.00002 156 20 O 1S -0.00020 -0.00008 0.00034 -0.00011 0.00006 157 2S 0.00030 0.00015 -0.00067 0.00024 -0.00004 158 2PX 0.00164 -0.00041 -0.00167 0.00037 0.00008 159 2PY 0.00000 0.00056 -0.00028 0.00015 -0.00056 160 2PZ 0.00069 0.00017 -0.00101 0.00055 0.00109 161 3S 0.00134 0.00073 -0.00167 0.00055 -0.00029 162 3PX 0.00136 -0.00012 -0.00143 0.00016 -0.00028 163 3PY -0.00021 0.00035 -0.00008 0.00000 -0.00062 164 3PZ 0.00044 0.00028 -0.00102 0.00038 0.00018 165 4XX -0.00001 -0.00006 0.00008 0.00000 0.00022 166 4YY -0.00008 0.00000 0.00005 0.00002 0.00004 167 4ZZ -0.00009 0.00000 0.00002 -0.00003 -0.00017 168 4XY -0.00009 -0.00001 0.00010 -0.00004 0.00000 169 4XZ 0.00002 -0.00004 0.00003 -0.00005 0.00002 170 4YZ -0.00003 0.00003 0.00001 -0.00003 -0.00010 171 21 C 1S -0.00017 0.00003 -0.00012 -0.00015 -0.00038 172 2S -0.00004 -0.00040 0.00034 0.00010 0.00079 173 2PX 0.00015 -0.00045 0.00035 0.00023 0.00074 174 2PY -0.00030 0.00016 0.00019 0.00027 0.00068 175 2PZ 0.00041 0.00018 -0.00026 0.00081 0.00079 176 3S -0.00024 -0.00048 0.00055 0.00010 0.00115 177 3PX 0.00006 -0.00009 -0.00014 -0.00005 -0.00020 178 3PY -0.00010 -0.00003 0.00012 -0.00025 0.00000 179 3PZ -0.00006 0.00012 -0.00028 0.00037 0.00054 180 4XX 0.00002 -0.00002 -0.00007 -0.00004 -0.00005 181 4YY -0.00002 0.00003 -0.00002 -0.00003 -0.00002 182 4ZZ 0.00000 0.00002 0.00007 0.00007 0.00004 183 4XY 0.00006 0.00003 -0.00006 0.00001 -0.00001 184 4XZ 0.00002 0.00000 -0.00001 -0.00002 -0.00004 185 4YZ 0.00004 0.00003 -0.00004 0.00002 -0.00004 186 22 H 1S 0.00036 -0.00008 0.00017 0.00055 0.00060 187 2S 0.00049 0.00014 0.00024 0.00042 -0.00009 188 23 H 1S -0.00005 0.00002 -0.00028 -0.00026 -0.00039 189 2S 0.00002 0.00015 -0.00072 -0.00033 -0.00090 136 137 138 139 140 136 4YZ 0.00085 137 17 H 1S 0.00491 0.21466 138 2S 0.00367 0.16527 0.15501 139 18 H 1S 0.00603 -0.02493 -0.04824 0.21534 140 2S 0.00493 -0.04766 -0.04974 0.17001 0.15203 141 19 O 1S 0.00019 0.00044 -0.00017 0.00027 0.00035 142 2S -0.00022 -0.00061 0.00111 -0.00065 0.00016 143 2PX -0.00070 -0.00258 -0.01760 0.00015 -0.00825 144 2PY -0.00001 -0.00222 0.00904 0.00219 0.00171 145 2PZ -0.00032 0.00350 -0.01747 -0.00387 -0.01201 146 3S -0.00158 -0.00501 -0.00371 -0.00194 -0.00529 147 3PX -0.00076 -0.00384 -0.01811 0.00028 -0.00719 148 3PY -0.00024 -0.00247 0.00676 0.00135 0.00040 149 3PZ -0.00019 0.00294 -0.01229 -0.00357 -0.00938 150 4XX 0.00002 0.00055 0.00076 -0.00039 -0.00038 151 4YY 0.00005 -0.00006 0.00046 0.00011 0.00027 152 4ZZ 0.00011 0.00003 -0.00025 0.00012 0.00053 153 4XY -0.00006 -0.00026 -0.00059 -0.00006 -0.00042 154 4XZ -0.00001 0.00007 -0.00028 -0.00004 -0.00012 155 4YZ 0.00000 0.00000 -0.00053 -0.00003 -0.00016 156 20 O 1S -0.00013 0.00103 -0.00377 -0.00141 -0.00158 157 2S 0.00014 -0.00336 0.00535 0.00169 0.00194 158 2PX 0.00038 -0.00260 0.02323 0.00441 0.00994 159 2PY -0.00040 -0.00227 0.03100 -0.00105 0.00061 160 2PZ -0.00079 -0.01201 0.05103 0.00383 0.01928 161 3S 0.00159 0.00041 0.01757 0.01307 0.01065 162 3PX 0.00069 0.00192 0.02292 0.00405 0.00699 163 3PY -0.00052 -0.00043 0.02193 -0.00499 -0.00349 164 3PZ -0.00075 -0.00759 0.03768 -0.00005 0.00953 165 4XX -0.00001 -0.00095 -0.00056 0.00044 0.00123 166 4YY -0.00005 -0.00072 -0.00271 -0.00019 -0.00029 167 4ZZ -0.00011 0.00028 0.00064 -0.00145 -0.00165 168 4XY -0.00003 -0.00002 -0.00052 -0.00018 -0.00034 169 4XZ 0.00001 0.00070 0.00103 -0.00034 0.00014 170 4YZ 0.00001 0.00079 -0.00165 -0.00042 -0.00120 171 21 C 1S -0.00004 0.00202 0.00138 -0.00148 -0.00190 172 2S 0.00002 -0.00552 -0.00460 0.00355 0.00529 173 2PX -0.00001 -0.00365 -0.00343 0.00277 0.00568 174 2PY -0.00035 -0.00404 -0.00624 0.00100 0.00266 175 2PZ -0.00024 -0.00934 0.00008 0.00485 0.00689 176 3S 0.00009 -0.00886 -0.00788 0.00528 0.00624 177 3PX 0.00001 0.00377 0.00289 -0.00304 -0.00198 178 3PY -0.00026 0.00180 0.00544 -0.00225 -0.00179 179 3PZ -0.00023 -0.01049 -0.00197 0.00347 0.00336 180 4XX -0.00001 0.00042 0.00056 -0.00050 -0.00070 181 4YY -0.00001 0.00007 0.00095 -0.00025 0.00001 182 4ZZ 0.00003 -0.00023 -0.00137 0.00028 0.00027 183 4XY 0.00001 0.00019 0.00144 -0.00012 0.00041 184 4XZ 0.00000 0.00042 0.00098 -0.00030 -0.00012 185 4YZ 0.00000 0.00002 0.00304 -0.00004 0.00052 186 22 H 1S 0.00000 -0.00344 -0.00259 0.00362 0.00568 187 2S 0.00018 0.00721 -0.00019 -0.00035 0.00170 188 23 H 1S -0.00002 0.00225 0.00273 -0.00207 -0.00371 189 2S -0.00011 0.00548 0.00779 -0.00580 -0.00773 141 142 143 144 145 141 19 O 1S 2.07574 142 2S -0.17677 0.49703 143 2PX 0.01560 -0.03434 0.60698 144 2PY 0.03787 -0.06833 0.02639 0.66107 145 2PZ 0.00175 -0.00976 0.12482 -0.05396 0.76271 146 3S -0.25001 0.59904 -0.06670 -0.22072 0.01541 147 3PX 0.00886 -0.01914 0.36986 0.03458 0.14692 148 3PY 0.02529 -0.04615 0.04175 0.42578 -0.05518 149 3PZ 0.00159 -0.00857 0.12906 -0.05699 0.51418 150 4XX -0.01615 -0.00108 0.01571 -0.00384 0.00195 151 4YY -0.01239 -0.00876 -0.00303 0.03946 -0.00532 152 4ZZ -0.01251 -0.00870 -0.00422 -0.00491 0.00004 153 4XY 0.00175 -0.00385 0.02485 0.01036 0.00345 154 4XZ 0.00345 -0.00735 0.00169 -0.00087 0.01090 155 4YZ -0.00123 0.00245 0.00420 0.00034 0.02937 156 20 O 1S 0.00092 -0.00153 0.00558 0.01197 -0.00869 157 2S -0.00153 0.00309 -0.01084 -0.03070 0.01749 158 2PX 0.00558 -0.01084 -0.02032 -0.00020 -0.01058 159 2PY -0.01197 0.03070 0.00020 0.13283 -0.00989 160 2PZ -0.00869 0.01749 -0.01058 0.00989 -0.00780 161 3S -0.01363 0.02778 -0.04092 -0.06421 0.06740 162 3PX 0.00773 -0.01672 -0.01660 0.00140 -0.02520 163 3PY -0.00532 0.01394 -0.00245 0.10449 -0.01654 164 3PZ -0.00947 0.01955 -0.01734 0.00582 -0.00025 165 4XX 0.00054 -0.00096 0.00283 -0.00315 0.00008 166 4YY 0.00035 -0.00116 -0.00043 0.00277 0.00106 167 4ZZ -0.00031 0.00083 -0.00006 -0.00089 -0.00471 168 4XY -0.00079 0.00193 0.00062 0.00382 0.00053 169 4XZ -0.00012 0.00047 -0.00110 0.00271 0.00104 170 4YZ 0.00055 -0.00122 0.00017 -0.00069 -0.00137 171 21 C 1S 0.00397 -0.00796 0.02476 -0.06122 -0.02474 172 2S -0.00223 0.00434 -0.04937 0.13505 0.05052 173 2PX -0.01683 0.04147 -0.05168 0.14885 0.05332 174 2PY 0.02927 -0.06931 0.12586 -0.22025 -0.13581 175 2PZ 0.01440 -0.03426 0.05259 -0.13647 -0.04612 176 3S 0.02845 -0.07199 -0.02775 0.09671 0.03536 177 3PX 0.00403 -0.00868 -0.00623 0.05416 0.03972 178 3PY 0.00281 -0.00238 0.04854 -0.01078 -0.07166 179 3PZ -0.00200 0.00447 0.04811 -0.04742 0.04321 180 4XX 0.00273 -0.00594 0.02191 0.00162 0.00872 181 4YY -0.00629 0.01486 -0.01478 -0.00439 0.01700 182 4ZZ 0.00219 -0.00423 -0.00501 -0.00041 -0.02862 183 4XY 0.00412 -0.00965 -0.00608 -0.02051 -0.01822 184 4XZ 0.00157 -0.00387 0.00065 -0.01207 0.00485 185 4YZ -0.00482 0.01149 -0.01727 0.02127 -0.01360 186 22 H 1S 0.00811 -0.01797 -0.01594 -0.01284 -0.07974 187 2S 0.00318 -0.00568 -0.05975 -0.02728 -0.17704 188 23 H 1S 0.01143 -0.02753 0.05566 -0.01366 0.03195 189 2S 0.00764 -0.01928 0.09613 -0.03260 0.07594 146 147 148 149 150 146 3S 0.78378 147 3PX -0.03872 0.23649 148 3PY -0.14331 0.03480 0.27751 149 3PZ 0.01186 0.12495 -0.04815 0.35382 150 4XX -0.00245 0.00901 -0.00150 0.00267 0.00107 151 4YY -0.01942 -0.00095 0.02494 -0.00518 -0.00028 152 4ZZ -0.01016 -0.00271 -0.00335 -0.00013 0.00000 153 4XY -0.00643 0.01494 0.00747 0.00382 0.00042 154 4XZ -0.00733 0.00178 -0.00085 0.00715 -0.00005 155 4YZ 0.00260 0.00529 -0.00054 0.01918 0.00005 156 20 O 1S -0.01363 0.00773 0.00532 -0.00947 0.00054 157 2S 0.02778 -0.01672 -0.01394 0.01955 -0.00096 158 2PX -0.04092 -0.01660 0.00245 -0.01734 0.00283 159 2PY 0.06421 -0.00139 0.10449 -0.00582 0.00315 160 2PZ 0.06740 -0.02520 0.01654 -0.00025 0.00008 161 3S 0.08983 -0.03338 -0.03350 0.05601 -0.00189 162 3PX -0.03338 -0.01503 0.00365 -0.02224 0.00162 163 3PY 0.03350 -0.00365 0.07945 -0.01080 0.00163 164 3PZ 0.05600 -0.02224 0.01080 0.00332 0.00041 165 4XX -0.00189 0.00162 -0.00163 0.00041 0.00042 166 4YY -0.00573 0.00042 0.00040 0.00014 -0.00027 167 4ZZ 0.00123 -0.00051 -0.00025 -0.00356 0.00004 168 4XY 0.00248 0.00099 0.00289 0.00072 0.00010 169 4XZ 0.00043 -0.00062 0.00170 0.00058 -0.00005 170 4YZ -0.00219 0.00076 -0.00080 -0.00068 0.00001 171 21 C 1S 0.02192 0.00612 -0.03576 -0.00806 0.00010 172 2S -0.05771 -0.01383 0.07829 0.01750 -0.00081 173 2PX 0.02490 -0.03280 0.08427 0.01593 -0.01036 174 2PY -0.03653 0.04783 -0.13285 -0.06849 0.00286 175 2PZ -0.02563 0.01391 -0.08195 -0.04153 0.00020 176 3S -0.13646 -0.00389 0.05698 0.01002 0.00039 177 3PX -0.01805 -0.00247 0.03100 0.02005 -0.00348 178 3PY 0.00578 0.01934 -0.00149 -0.04208 0.00090 179 3PZ 0.01389 0.02756 -0.02838 0.02798 0.00083 180 4XX -0.00886 0.01435 0.00198 0.00807 0.00105 181 4YY 0.02373 -0.00804 -0.00376 0.01123 -0.00068 182 4ZZ -0.00808 -0.00570 -0.00003 -0.02075 -0.00034 183 4XY -0.00744 -0.00689 -0.01283 -0.01158 -0.00006 184 4XZ -0.00166 0.00055 -0.00731 0.00369 0.00039 185 4YZ 0.01038 -0.01080 0.01379 -0.01137 -0.00035 186 22 H 1S -0.04363 -0.02002 -0.00880 -0.06952 -0.00187 187 2S -0.02100 -0.05547 -0.01755 -0.13407 -0.00334 188 23 H 1S -0.04430 0.04535 -0.00456 0.03212 0.00710 189 2S -0.01806 0.06925 -0.01535 0.06622 0.00693 151 152 153 154 155 151 4YY 0.00280 152 4ZZ -0.00007 0.00072 153 4XY 0.00039 -0.00028 0.00151 154 4XZ 0.00002 -0.00002 0.00010 0.00050 155 4YZ -0.00003 0.00006 0.00002 0.00036 0.00134 156 20 O 1S 0.00035 -0.00031 0.00079 -0.00012 -0.00055 157 2S -0.00116 0.00083 -0.00193 0.00047 0.00122 158 2PX -0.00043 -0.00006 -0.00062 -0.00110 -0.00017 159 2PY -0.00277 0.00089 0.00382 -0.00271 -0.00069 160 2PZ 0.00106 -0.00471 -0.00053 0.00104 0.00137 161 3S -0.00573 0.00123 -0.00248 0.00043 0.00219 162 3PX 0.00042 -0.00051 -0.00099 -0.00062 -0.00076 163 3PY -0.00040 0.00025 0.00289 -0.00170 -0.00080 164 3PZ 0.00014 -0.00356 -0.00072 0.00058 0.00068 165 4XX -0.00027 0.00004 -0.00010 -0.00005 -0.00001 166 4YY 0.00085 -0.00017 -0.00011 0.00013 0.00013 167 4ZZ -0.00017 0.00012 -0.00004 -0.00007 -0.00005 168 4XY 0.00011 0.00004 -0.00025 -0.00004 0.00014 169 4XZ 0.00013 -0.00007 0.00004 0.00003 0.00003 170 4YZ -0.00013 0.00005 0.00014 -0.00003 -0.00031 171 21 C 1S -0.00706 0.00004 0.00292 0.00128 -0.00380 172 2S 0.01317 0.00006 -0.00544 -0.00175 0.00696 173 2PX 0.01109 0.00089 0.00403 0.00244 0.00546 174 2PY -0.00937 0.00024 0.00154 0.00103 -0.00605 175 2PZ -0.01012 0.00802 0.00329 -0.00251 0.00245 176 3S 0.00981 0.00231 -0.00419 -0.00071 0.00532 177 3PX 0.00390 0.00081 0.00190 0.00161 0.00270 178 3PY -0.00041 -0.00110 0.00180 -0.00024 -0.00271 179 3PZ -0.00373 0.00171 0.00215 -0.00052 0.00321 180 4XX 0.00000 -0.00049 0.00070 0.00013 0.00005 181 4YY -0.00038 -0.00031 -0.00053 0.00029 0.00058 182 4ZZ 0.00008 0.00065 0.00004 -0.00047 -0.00085 183 4XY -0.00072 0.00021 -0.00056 0.00002 -0.00077 184 4XZ -0.00090 0.00026 -0.00029 0.00001 0.00019 185 4YZ 0.00098 -0.00029 -0.00034 -0.00044 -0.00037 186 22 H 1S 0.00043 0.00544 -0.00027 -0.00288 0.00141 187 2S -0.00099 0.00539 -0.00093 -0.00340 -0.00385 188 23 H 1S -0.00036 -0.00234 -0.00250 -0.00100 0.00019 189 2S -0.00289 -0.00295 0.00064 0.00035 0.00096 156 157 158 159 160 156 20 O 1S 2.07574 157 2S -0.17677 0.49703 158 2PX 0.01560 -0.03434 0.60698 159 2PY -0.03787 0.06833 -0.02639 0.66108 160 2PZ 0.00175 -0.00976 0.12482 0.05396 0.76271 161 3S -0.25001 0.59904 -0.06669 0.22072 0.01541 162 3PX 0.00886 -0.01914 0.36986 -0.03458 0.14692 163 3PY -0.02529 0.04615 -0.04174 0.42578 0.05518 164 3PZ 0.00159 -0.00857 0.12906 0.05699 0.51418 165 4XX -0.01615 -0.00108 0.01571 0.00384 0.00195 166 4YY -0.01239 -0.00876 -0.00303 -0.03946 -0.00532 167 4ZZ -0.01251 -0.00870 -0.00422 0.00491 0.00004 168 4XY -0.00175 0.00385 -0.02485 0.01036 -0.00345 169 4XZ 0.00345 -0.00735 0.00169 0.00087 0.01090 170 4YZ 0.00123 -0.00245 -0.00420 0.00034 -0.02937 171 21 C 1S 0.00397 -0.00796 0.02476 0.06122 -0.02474 172 2S -0.00223 0.00434 -0.04937 -0.13505 0.05052 173 2PX -0.01683 0.04147 -0.05168 -0.14885 0.05332 174 2PY -0.02926 0.06931 -0.12586 -0.22025 0.13581 175 2PZ 0.01440 -0.03426 0.05260 0.13647 -0.04612 176 3S 0.02845 -0.07199 -0.02775 -0.09671 0.03536 177 3PX 0.00403 -0.00868 -0.00623 -0.05416 0.03972 178 3PY -0.00281 0.00238 -0.04854 -0.01078 0.07166 179 3PZ -0.00200 0.00447 0.04811 0.04742 0.04321 180 4XX 0.00273 -0.00594 0.02191 -0.00162 0.00872 181 4YY -0.00629 0.01486 -0.01478 0.00439 0.01700 182 4ZZ 0.00219 -0.00423 -0.00501 0.00040 -0.02862 183 4XY -0.00412 0.00966 0.00608 -0.02051 0.01822 184 4XZ 0.00157 -0.00387 0.00065 0.01207 0.00485 185 4YZ 0.00482 -0.01149 0.01727 0.02127 0.01360 186 22 H 1S 0.00811 -0.01797 -0.01594 0.01284 -0.07974 187 2S 0.00318 -0.00568 -0.05975 0.02728 -0.17704 188 23 H 1S 0.01143 -0.02753 0.05566 0.01366 0.03195 189 2S 0.00764 -0.01928 0.09613 0.03260 0.07594 161 162 163 164 165 161 3S 0.78378 162 3PX -0.03872 0.23649 163 3PY 0.14332 -0.03480 0.27751 164 3PZ 0.01186 0.12495 0.04815 0.35382 165 4XX -0.00245 0.00901 0.00150 0.00267 0.00107 166 4YY -0.01942 -0.00095 -0.02494 -0.00518 -0.00028 167 4ZZ -0.01016 -0.00271 0.00335 -0.00013 0.00000 168 4XY 0.00643 -0.01494 0.00747 -0.00382 -0.00042 169 4XZ -0.00733 0.00178 0.00085 0.00715 -0.00005 170 4YZ -0.00260 -0.00529 -0.00054 -0.01918 -0.00005 171 21 C 1S 0.02192 0.00612 0.03576 -0.00806 0.00010 172 2S -0.05771 -0.01383 -0.07829 0.01750 -0.00081 173 2PX 0.02490 -0.03281 -0.08427 0.01593 -0.01036 174 2PY 0.03653 -0.04783 -0.13285 0.06849 -0.00286 175 2PZ -0.02563 0.01391 0.08195 -0.04153 0.00020 176 3S -0.13646 -0.00389 -0.05698 0.01002 0.00039 177 3PX -0.01805 -0.00247 -0.03100 0.02005 -0.00348 178 3PY -0.00578 -0.01934 -0.00149 0.04208 -0.00090 179 3PZ 0.01389 0.02756 0.02838 0.02798 0.00083 180 4XX -0.00886 0.01435 -0.00198 0.00807 0.00105 181 4YY 0.02373 -0.00804 0.00376 0.01123 -0.00068 182 4ZZ -0.00808 -0.00570 0.00003 -0.02075 -0.00034 183 4XY 0.00744 0.00689 -0.01283 0.01158 0.00006 184 4XZ -0.00166 0.00055 0.00731 0.00369 0.00039 185 4YZ -0.01038 0.01080 0.01379 0.01137 0.00035 186 22 H 1S -0.04363 -0.02002 0.00880 -0.06952 -0.00187 187 2S -0.02100 -0.05547 0.01755 -0.13407 -0.00334 188 23 H 1S -0.04430 0.04535 0.00455 0.03212 0.00710 189 2S -0.01806 0.06925 0.01535 0.06622 0.00693 166 167 168 169 170 166 4YY 0.00280 167 4ZZ -0.00007 0.00072 168 4XY -0.00039 0.00028 0.00151 169 4XZ 0.00002 -0.00002 -0.00010 0.00049 170 4YZ 0.00003 -0.00006 0.00002 -0.00036 0.00134 171 21 C 1S -0.00706 0.00004 -0.00292 0.00128 0.00380 172 2S 0.01317 0.00006 0.00544 -0.00175 -0.00696 173 2PX 0.01109 0.00089 -0.00403 0.00244 -0.00546 174 2PY 0.00937 -0.00024 0.00154 -0.00103 -0.00605 175 2PZ -0.01012 0.00802 -0.00329 -0.00251 -0.00245 176 3S 0.00981 0.00231 0.00419 -0.00071 -0.00532 177 3PX 0.00390 0.00081 -0.00190 0.00161 -0.00270 178 3PY 0.00041 0.00110 0.00180 0.00024 -0.00271 179 3PZ -0.00373 0.00171 -0.00215 -0.00052 -0.00321 180 4XX 0.00000 -0.00049 -0.00070 0.00013 -0.00005 181 4YY -0.00038 -0.00031 0.00053 0.00029 -0.00058 182 4ZZ 0.00008 0.00066 -0.00004 -0.00047 0.00085 183 4XY 0.00072 -0.00021 -0.00056 -0.00002 -0.00077 184 4XZ -0.00090 0.00026 0.00029 0.00001 -0.00019 185 4YZ -0.00098 0.00029 -0.00034 0.00044 -0.00037 186 22 H 1S 0.00043 0.00544 0.00027 -0.00288 -0.00141 187 2S -0.00099 0.00539 0.00093 -0.00340 0.00385 188 23 H 1S -0.00036 -0.00234 0.00250 -0.00100 -0.00019 189 2S -0.00289 -0.00295 -0.00064 0.00035 -0.00096 171 172 173 174 175 171 21 C 1S 2.04971 172 2S -0.06450 0.34149 173 2PX 0.01452 -0.02656 0.42249 174 2PY 0.00000 0.00000 0.00000 0.29843 175 2PZ -0.01341 0.01985 0.04010 0.00000 0.42352 176 3S -0.14868 0.25560 -0.04053 0.00000 0.05641 177 3PX 0.00767 -0.01791 0.15681 0.00000 0.01730 178 3PY 0.00000 0.00000 0.00000 0.07137 0.00000 179 3PZ -0.01395 0.02515 0.00694 0.00000 0.13637 180 4XX -0.01769 0.00025 -0.02254 0.00000 -0.01146 181 4YY -0.01315 -0.01012 0.01681 0.00000 -0.01523 182 4ZZ -0.01728 -0.00125 0.00689 0.00000 0.02542 183 4XY 0.00000 0.00000 0.00000 0.02216 0.00000 184 4XZ -0.00058 0.00096 -0.01427 0.00000 0.00805 185 4YZ 0.00000 0.00000 0.00000 -0.01930 0.00000 186 22 H 1S -0.05886 0.11958 0.05207 0.00000 0.27020 187 2S -0.00970 0.02954 0.06718 0.00000 0.23479 188 23 H 1S -0.05954 0.12476 -0.26653 0.00000 -0.08220 189 2S -0.01408 0.03989 -0.21441 0.00000 -0.08828 176 177 178 179 180 176 3S 0.22657 177 3PX -0.01252 0.06343 178 3PY 0.00000 0.00000 0.02918 179 3PZ 0.02738 0.00435 0.00000 0.05832 180 4XX 0.00190 -0.00711 0.00000 -0.00039 0.00328 181 4YY -0.01228 0.00573 0.00000 -0.00375 -0.00122 182 4ZZ 0.00273 0.00141 0.00000 0.00350 -0.00162 183 4XY 0.00000 0.00000 0.00413 0.00000 0.00000 184 4XZ 0.00341 -0.00450 0.00000 0.00331 0.00045 185 4YZ 0.00000 0.00000 -0.00171 0.00000 0.00000 186 22 H 1S 0.11441 0.01394 0.00000 0.07960 -0.01145 187 2S 0.03769 0.01487 0.00000 0.04600 -0.01642 188 23 H 1S 0.10273 -0.09787 0.00000 -0.00728 0.01981 189 2S 0.03296 -0.07332 0.00000 -0.00387 0.02034 181 182 183 184 185 181 4YY 0.00365 182 4ZZ -0.00163 0.00373 183 4XY 0.00000 0.00000 0.00265 184 4XZ -0.00044 -0.00020 0.00000 0.00101 185 4YZ 0.00000 0.00000 -0.00092 0.00000 0.00290 186 22 H 1S -0.01334 0.02158 0.00000 0.00266 0.00000 187 2S -0.01078 0.02668 0.00000 0.00000 0.00000 188 23 H 1S -0.01193 -0.01129 0.00000 0.00774 0.00000 189 2S -0.00681 -0.01479 0.00000 0.00642 0.00000 186 187 188 189 186 22 H 1S 0.22505 187 2S 0.19519 0.21975 188 23 H 1S -0.04248 -0.09127 0.22416 189 2S -0.08078 -0.12065 0.17529 0.16294 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05399 2 2S -0.01374 0.32469 3 2PX 0.00000 0.00000 0.38944 4 2PY 0.00000 0.00000 0.00000 0.42584 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.35073 6 3S -0.03163 0.21601 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08855 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07830 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12218 10 4XX -0.00137 -0.00191 0.00000 0.00000 0.00000 11 4YY -0.00138 -0.00115 0.00000 0.00000 0.00000 12 4ZZ -0.00099 -0.00898 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 -0.00020 -0.00083 -0.00023 -0.00023 17 2S -0.00017 0.00481 0.01582 0.00478 0.00444 18 2PX -0.00095 0.01895 0.02892 0.01400 0.01445 19 2PY -0.00024 0.00436 0.01089 -0.00065 0.00306 20 2PZ -0.00025 0.00528 0.01434 0.00375 -0.00014 21 3S -0.00033 0.00593 0.02106 0.00301 0.00578 22 3PX -0.00109 0.01266 0.00601 0.00895 0.00773 23 3PY -0.00053 0.00510 0.00617 -0.00112 0.00172 24 3PZ -0.00028 0.00354 0.00645 0.00235 -0.00121 25 4XX -0.00005 0.00114 -0.00054 0.00084 0.00100 26 4YY 0.00000 -0.00021 -0.00021 -0.00009 -0.00006 27 4ZZ 0.00000 -0.00019 -0.00012 0.00002 -0.00010 28 4XY -0.00004 0.00077 0.00091 0.00001 0.00056 29 4XZ -0.00005 0.00086 0.00108 0.00053 0.00000 30 4YZ -0.00001 0.00023 0.00059 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 -0.00007 -0.00026 -0.00002 33 2PX 0.00000 -0.00015 -0.00002 -0.00033 -0.00007 34 2PY 0.00000 -0.00023 -0.00007 -0.00048 -0.00002 35 2PZ 0.00000 -0.00004 -0.00008 -0.00008 -0.00001 36 3S 0.00002 -0.00078 -0.00164 -0.00121 -0.00008 37 3PX 0.00009 -0.00144 -0.00024 -0.00306 -0.00047 38 3PY 0.00005 -0.00124 -0.00059 0.00013 0.00033 39 3PZ 0.00003 -0.00045 -0.00075 -0.00075 -0.00044 40 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00002 41 4YY 0.00000 0.00002 0.00002 0.00008 0.00000 42 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00008 0.00001 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 46 4 C 1S 0.00000 -0.00078 0.00000 -0.00373 0.00000 47 2S -0.00078 0.01375 0.00000 0.04897 0.00000 48 2PX 0.00000 0.00000 0.01022 0.00000 0.00000 49 2PY -0.00373 0.04897 0.00000 0.10531 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.03041 51 3S 0.00004 0.00988 0.00000 0.03267 0.00000 52 3PX 0.00000 0.00000 0.01661 0.00000 0.00000 53 3PY -0.00157 0.02385 0.00000 0.01501 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.04432 55 4XX 0.00000 -0.00071 0.00000 -0.00161 0.00000 56 4YY -0.00033 0.00363 0.00000 0.00206 0.00000 57 4ZZ 0.00000 -0.00053 0.00000 -0.00117 0.00000 58 4XY 0.00000 0.00000 0.00269 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 0.00270 61 5 H 1S -0.00206 0.03202 0.05313 0.03093 0.01356 62 2S -0.00148 0.01443 0.03449 0.01921 0.00870 63 6 H 1S 0.00000 -0.00020 -0.00011 -0.00061 -0.00003 64 2S 0.00022 -0.00291 -0.00195 -0.00807 -0.00047 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00006 -0.00029 0.00000 0.00000 67 2PX 0.00000 -0.00019 -0.00039 0.00000 0.00001 68 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 69 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00003 70 3S 0.00007 -0.00132 -0.00503 -0.00002 -0.00013 71 3PX 0.00016 -0.00108 0.00058 0.00001 0.00021 72 3PY 0.00000 0.00005 0.00017 -0.00012 0.00001 73 3PZ 0.00000 -0.00008 -0.00036 0.00001 -0.00023 74 4XX 0.00000 0.00003 0.00020 0.00000 0.00000 75 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 76 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 81 2S 0.00000 -0.00016 -0.00034 0.00006 0.00005 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 84 2PX 0.00000 -0.00001 -0.00007 -0.00002 -0.00001 85 2PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00001 -0.00024 -0.00104 -0.00021 -0.00009 88 3PX 0.00001 -0.00033 -0.00035 -0.00026 0.00002 89 3PY 0.00001 -0.00027 0.00004 0.00002 0.00008 90 3PZ 0.00000 -0.00001 -0.00002 -0.00004 0.00016 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00001 0.00012 -0.00005 0.00009 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00013 0.00003 0.00044 0.00001 101 12 H 1S 0.00000 -0.00011 -0.00013 -0.00035 -0.00004 102 2S 0.00011 -0.00172 -0.00167 -0.00496 -0.00050 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 105 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 106 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 107 2PZ 0.00000 -0.00001 0.00002 -0.00001 -0.00008 108 3S 0.00001 -0.00030 0.00014 -0.00015 -0.00144 109 3PX 0.00000 -0.00001 -0.00001 0.00011 -0.00019 110 3PY 0.00001 -0.00022 -0.00048 0.00005 0.00035 111 3PZ 0.00002 -0.00028 0.00028 -0.00044 -0.00113 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 -0.00003 0.00000 0.00005 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 0.00000 -0.00004 0.00016 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00004 -0.00004 0.00000 -0.00017 124 2PX 0.00000 -0.00008 -0.00004 0.00000 -0.00010 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00016 -0.00026 0.00000 -0.00014 127 3S 0.00006 -0.00084 -0.00026 0.00000 -0.00334 128 3PX 0.00007 -0.00074 -0.00010 -0.00005 0.00024 129 3PY 0.00000 0.00004 0.00001 0.00000 0.00015 130 3PZ 0.00014 -0.00200 -0.00254 0.00002 -0.00100 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 133 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00002 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00002 0.00003 0.00000 0.00007 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00013 0.00016 0.00002 0.00028 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 140 2S 0.00001 -0.00027 -0.00012 0.00001 -0.00027 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00002 0.00000 0.00000 162 3PX 0.00000 0.00001 0.00005 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.27551 7 3PX 0.00000 0.07833 8 3PY 0.00000 0.00000 0.05822 9 3PZ 0.00000 0.00000 0.00000 0.14297 10 4XX -0.00028 0.00000 0.00000 0.00000 0.00099 11 4YY -0.00160 0.00000 0.00000 0.00000 -0.00013 12 4ZZ -0.00539 0.00000 0.00000 0.00000 0.00009 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 0.00107 0.00027 -0.00026 0.00006 -0.00004 17 2S 0.00018 0.00758 0.00108 0.00220 0.00104 18 2PX 0.02071 0.00592 0.01066 0.00631 -0.00047 19 2PY 0.00898 0.00540 0.00085 0.00156 0.00092 20 2PZ 0.00235 0.00421 0.00323 -0.00022 0.00088 21 3S -0.02555 0.00346 -0.00083 0.00154 0.00165 22 3PX 0.01244 -0.00137 0.00771 0.00453 -0.00021 23 3PY 0.00422 0.00199 0.00106 0.00072 0.00058 24 3PZ -0.00179 0.00111 0.00222 -0.00110 0.00069 25 4XX 0.00198 -0.00064 0.00057 0.00125 0.00005 26 4YY -0.00141 -0.00051 -0.00017 -0.00015 -0.00008 27 4ZZ 0.00029 0.00068 -0.00019 -0.00063 0.00000 28 4XY 0.00036 0.00007 -0.00002 0.00012 -0.00005 29 4XZ 0.00046 0.00014 0.00018 0.00021 -0.00001 30 4YZ 0.00009 0.00011 -0.00002 0.00004 0.00001 31 3 C 1S -0.00002 -0.00006 0.00003 -0.00002 0.00000 32 2S -0.00152 -0.00045 -0.00223 -0.00016 0.00000 33 2PX 0.00037 0.00031 0.00004 -0.00021 0.00000 34 2PY -0.00555 -0.00073 -0.00460 -0.00017 0.00000 35 2PZ 0.00026 -0.00012 0.00056 -0.00094 0.00000 36 3S -0.00352 -0.00314 -0.00119 0.00052 0.00001 37 3PX 0.00070 -0.00010 -0.00149 -0.00040 0.00007 38 3PY -0.00969 -0.00180 -0.00162 0.00067 0.00003 39 3PZ 0.00009 -0.00083 0.00062 -0.00312 0.00002 40 4XX -0.00009 -0.00014 -0.00010 0.00024 0.00000 41 4YY 0.00042 0.00006 0.00051 0.00001 0.00000 42 4ZZ -0.00008 0.00017 -0.00018 -0.00012 0.00000 43 4XY 0.00007 0.00001 0.00011 0.00003 0.00000 44 4XZ 0.00000 0.00001 0.00001 0.00005 0.00000 45 4YZ 0.00003 0.00003 0.00003 0.00000 0.00000 46 4 C 1S 0.00004 0.00000 -0.00157 0.00000 0.00000 47 2S 0.00988 0.00000 0.02385 0.00000 -0.00071 48 2PX 0.00000 0.01661 0.00000 0.00000 0.00000 49 2PY 0.03267 0.00000 0.01501 0.00000 -0.00161 50 2PZ 0.00000 0.00000 0.00000 0.04432 0.00000 51 3S -0.01182 0.00000 0.00993 0.00000 -0.00187 52 3PX 0.00000 0.02635 0.00000 0.00000 0.00000 53 3PY 0.00993 0.00000 0.00081 0.00000 -0.00162 54 3PZ 0.00000 0.00000 0.00000 0.07346 0.00000 55 4XX -0.00187 0.00000 -0.00162 0.00000 0.00003 56 4YY 0.00373 0.00000 0.00071 0.00000 -0.00002 57 4ZZ -0.00103 0.00000 -0.00100 0.00000 0.00001 58 4XY 0.00000 0.00087 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 0.00146 0.00000 61 5 H 1S 0.04354 0.02348 0.01319 0.00594 0.00144 62 2S 0.03185 0.02284 0.00964 0.00557 0.00190 63 6 H 1S -0.00326 -0.00020 -0.00352 -0.00005 0.00000 64 2S -0.01125 -0.00174 -0.01326 -0.00032 0.00022 65 7 C 1S 0.00008 0.00031 0.00001 0.00000 0.00000 66 2S -0.00153 -0.00486 -0.00008 -0.00008 0.00002 67 2PX -0.00110 -0.00250 -0.00022 -0.00006 0.00014 68 2PY 0.00003 0.00007 -0.00019 0.00000 0.00000 69 2PZ -0.00009 -0.00020 0.00000 -0.00023 0.00001 70 3S -0.00176 -0.01508 -0.00035 -0.00070 0.00025 71 3PX 0.00010 0.00099 -0.00008 0.00023 0.00048 72 3PY 0.00019 0.00029 0.00000 0.00002 -0.00001 73 3PZ -0.00008 -0.00045 -0.00001 0.00045 0.00003 74 4XX -0.00003 0.00047 0.00002 0.00004 0.00000 75 4YY -0.00002 -0.00010 0.00000 -0.00001 0.00000 76 4ZZ 0.00007 -0.00003 0.00000 -0.00001 0.00000 77 4XY 0.00001 0.00001 -0.00005 0.00000 0.00000 78 4XZ -0.00001 -0.00003 0.00000 0.00002 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00009 -0.00024 -0.00002 -0.00035 0.00000 81 2S 0.00184 0.00161 0.00014 -0.00018 -0.00007 82 9 C 1S 0.00001 0.00003 0.00001 0.00000 0.00000 83 2S -0.00013 -0.00074 -0.00020 -0.00010 0.00000 84 2PX -0.00110 -0.00189 -0.00073 -0.00012 0.00000 85 2PY -0.00008 0.00003 0.00001 0.00004 0.00000 86 2PZ -0.00003 -0.00007 -0.00001 0.00019 0.00000 87 3S -0.00229 -0.00419 -0.00226 -0.00046 0.00000 88 3PX -0.00084 -0.00038 -0.00098 -0.00002 0.00003 89 3PY -0.00059 0.00157 -0.00009 0.00024 -0.00005 90 3PZ -0.00015 -0.00016 -0.00012 0.00074 0.00000 91 4XX 0.00000 0.00015 0.00000 0.00001 0.00000 92 4YY 0.00001 -0.00009 0.00002 0.00000 0.00000 93 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 94 4XY -0.00001 0.00001 0.00001 0.00000 0.00000 95 4XZ -0.00001 -0.00001 0.00000 0.00002 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00003 0.00003 -0.00002 -0.00001 0.00000 98 2S 0.00016 0.00085 -0.00030 0.00070 0.00001 99 11 H 1S 0.00017 0.00002 0.00035 0.00000 0.00000 100 2S 0.00210 0.00014 0.00336 0.00004 0.00000 101 12 H 1S -0.00424 -0.00169 0.00025 -0.00050 -0.00001 102 2S -0.01393 -0.00405 -0.00097 -0.00126 -0.00037 103 13 C 1S 0.00001 -0.00001 0.00001 0.00005 0.00000 104 2S -0.00031 0.00016 -0.00025 -0.00121 0.00000 105 2PX -0.00002 0.00009 -0.00022 -0.00048 0.00000 106 2PY -0.00023 -0.00032 0.00006 0.00009 0.00000 107 2PZ -0.00110 0.00006 -0.00095 -0.00204 0.00000 108 3S -0.00272 0.00113 -0.00154 -0.00716 -0.00001 109 3PX -0.00011 0.00001 -0.00019 -0.00062 0.00000 110 3PY -0.00155 -0.00146 0.00000 0.00147 -0.00003 111 3PZ -0.00378 0.00017 -0.00244 -0.00416 0.00000 112 4XX 0.00003 0.00000 0.00002 0.00011 0.00000 113 4YY 0.00002 0.00001 0.00003 -0.00006 0.00000 114 4ZZ -0.00005 0.00000 -0.00007 -0.00002 0.00000 115 4XY -0.00001 -0.00001 0.00001 0.00001 0.00000 116 4XZ 0.00000 -0.00001 0.00001 0.00005 0.00000 117 4YZ 0.00000 0.00000 0.00001 0.00003 0.00000 118 14 H 1S 0.00001 -0.00001 0.00001 0.00003 0.00000 119 2S 0.00012 -0.00032 0.00025 0.00075 0.00000 120 15 H 1S 0.00006 0.00002 -0.00001 0.00001 0.00000 121 2S 0.00060 0.00004 -0.00010 0.00138 0.00000 122 16 C 1S 0.00004 0.00003 0.00000 0.00018 0.00000 123 2S -0.00027 0.00000 -0.00006 -0.00268 0.00000 124 2PX -0.00093 -0.00025 -0.00009 -0.00109 0.00000 125 2PY -0.00001 -0.00003 0.00005 0.00002 0.00000 126 2PZ -0.00015 -0.00019 -0.00023 -0.00143 0.00000 127 3S 0.00182 0.00182 -0.00019 -0.01143 -0.00002 128 3PX -0.00212 -0.00004 -0.00016 -0.00011 -0.00003 129 3PY 0.00013 -0.00005 0.00041 0.00034 0.00000 130 3PZ 0.00207 -0.00002 -0.00029 -0.00117 -0.00007 131 4XX 0.00007 0.00001 0.00001 0.00018 0.00000 132 4YY -0.00007 -0.00002 0.00000 -0.00016 0.00000 133 4ZZ 0.00003 0.00005 -0.00001 0.00009 0.00000 134 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 135 4XZ 0.00012 0.00004 0.00001 0.00024 0.00000 136 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 137 17 H 1S 0.00005 0.00008 0.00003 0.00007 0.00000 138 2S 0.00103 0.00083 0.00035 0.00211 0.00000 139 18 H 1S -0.00030 -0.00006 -0.00003 -0.00078 0.00000 140 2S -0.00198 -0.00055 -0.00005 -0.00034 0.00002 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00003 0.00010 0.00002 -0.00002 0.00000 147 3PX 0.00011 0.00029 0.00007 -0.00004 0.00000 148 3PY 0.00006 0.00015 0.00001 0.00001 0.00000 149 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00003 0.00008 0.00001 0.00000 0.00000 159 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 160 2PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 161 3S 0.00009 0.00053 0.00006 -0.00004 0.00000 162 3PX 0.00050 0.00131 0.00016 0.00000 0.00000 163 3PY -0.00007 -0.00011 -0.00001 -0.00001 0.00000 164 3PZ -0.00008 -0.00013 -0.00001 0.00011 0.00000 165 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 166 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00002 -0.00003 0.00001 0.00000 0.00000 177 3PX -0.00001 -0.00001 0.00002 0.00001 0.00000 178 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 179 3PZ -0.00002 -0.00005 0.00000 -0.00001 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00004 -0.00006 0.00000 -0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00088 12 4ZZ 0.00000 0.00081 13 4XY 0.00000 0.00000 0.00146 14 4XZ 0.00000 0.00000 0.00000 0.00054 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 16 2 C 1S 0.00000 0.00000 -0.00005 -0.00003 -0.00001 17 2S -0.00025 -0.00002 0.00073 0.00058 0.00020 18 2PX -0.00043 -0.00003 0.00092 0.00070 0.00056 19 2PY -0.00010 0.00001 0.00001 0.00047 0.00000 20 2PZ -0.00012 -0.00009 0.00058 0.00000 0.00000 21 3S -0.00058 -0.00022 0.00052 0.00021 0.00010 22 3PX -0.00057 0.00029 0.00011 0.00006 0.00014 23 3PY -0.00044 -0.00014 0.00004 0.00007 0.00004 24 3PZ -0.00018 -0.00034 0.00015 0.00013 0.00005 25 4XX -0.00004 -0.00004 -0.00001 0.00002 -0.00007 26 4YY 0.00002 0.00000 0.00000 -0.00004 0.00000 27 4ZZ -0.00001 0.00001 -0.00006 0.00000 0.00000 28 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 29 4XZ -0.00001 0.00000 0.00000 0.00001 0.00001 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 0.00000 0.00002 0.00000 0.00001 33 2PX 0.00003 0.00000 0.00005 0.00000 0.00002 34 2PY 0.00003 0.00000 0.00006 0.00000 0.00002 35 2PZ 0.00001 0.00000 0.00002 0.00000 0.00000 36 3S 0.00006 0.00000 0.00017 0.00000 0.00005 37 3PX 0.00005 0.00000 0.00006 0.00000 0.00007 38 3PY 0.00008 0.00000 0.00015 0.00001 0.00004 39 3PZ 0.00001 0.00001 0.00006 -0.00001 -0.00002 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00033 0.00000 0.00000 0.00000 0.00000 47 2S 0.00363 -0.00053 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00269 0.00000 0.00000 49 2PY 0.00206 -0.00117 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00270 51 3S 0.00373 -0.00103 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00087 0.00000 0.00000 53 3PY 0.00071 -0.00100 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00146 55 4XX -0.00002 0.00001 0.00000 0.00000 0.00000 56 4YY -0.00004 -0.00006 0.00000 0.00000 0.00000 57 4ZZ -0.00006 0.00003 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00029 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 0.00005 61 5 H 1S -0.00054 -0.00053 0.00309 0.00102 0.00080 62 2S -0.00079 -0.00010 0.00068 0.00016 0.00017 63 6 H 1S 0.00002 0.00000 0.00007 0.00000 0.00002 64 2S -0.00018 0.00013 0.00031 0.00000 0.00008 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX -0.00001 -0.00001 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.00006 0.00002 0.00000 0.00000 0.00000 71 3PX -0.00011 -0.00010 0.00000 0.00001 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00005 -0.00001 -0.00002 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00002 -0.00001 -0.00005 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 89 3PY 0.00003 0.00000 0.00001 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 101 12 H 1S 0.00006 0.00000 0.00004 -0.00001 0.00001 102 2S 0.00069 -0.00007 0.00013 -0.00005 0.00003 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00002 0.00002 0.00000 -0.00001 -0.00003 109 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 110 3PY 0.00003 -0.00001 0.00000 -0.00002 0.00002 111 3PZ -0.00002 0.00002 -0.00002 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00001 0.00000 124 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00006 0.00000 0.00007 0.00000 127 3S -0.00007 0.00019 0.00000 0.00006 0.00001 128 3PX -0.00002 0.00012 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 -0.00003 0.00000 0.00002 130 3PZ -0.00009 0.00043 -0.00001 0.00020 0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00001 -0.00002 0.00000 -0.00001 -0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05302 17 2S -0.01117 0.30961 18 2PX 0.00000 0.00000 0.38956 19 2PY 0.00000 0.00000 0.00000 0.41078 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.38513 21 3S -0.04060 0.24166 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09082 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09050 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09718 25 4XX -0.00109 -0.00495 0.00000 0.00000 0.00000 26 4YY -0.00138 0.00068 0.00000 0.00000 0.00000 27 4ZZ -0.00108 -0.00492 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00005 0.00000 -0.00013 0.00000 33 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 34 2PY 0.00000 -0.00013 0.00000 -0.00027 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 36 3S 0.00012 -0.00075 0.00000 -0.00063 0.00000 37 3PX 0.00000 0.00000 -0.00078 0.00000 0.00000 38 3PY 0.00017 -0.00016 0.00000 0.00301 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00071 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 -0.00015 -0.00023 -0.00004 48 2PX 0.00000 -0.00007 -0.00002 -0.00007 -0.00008 49 2PY 0.00000 -0.00026 -0.00033 -0.00048 -0.00008 50 2PZ 0.00000 -0.00002 -0.00007 -0.00002 -0.00001 51 3S -0.00002 -0.00152 0.00038 -0.00555 0.00026 52 3PX -0.00006 -0.00045 0.00031 -0.00073 -0.00012 53 3PY 0.00003 -0.00223 0.00004 -0.00460 0.00056 54 3PZ -0.00002 -0.00016 -0.00021 -0.00017 -0.00094 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00001 0.00003 0.00003 0.00001 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00002 0.00005 0.00006 0.00002 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00001 0.00002 0.00002 0.00000 61 5 H 1S 0.00000 -0.00009 -0.00038 0.00000 -0.00010 62 2S 0.00015 -0.00190 -0.00682 0.00001 -0.00198 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00009 0.00025 0.00017 0.00008 65 7 C 1S 0.00000 -0.00014 -0.00074 -0.00013 -0.00026 66 2S -0.00015 0.00361 0.01636 0.00259 0.00620 67 2PX -0.00062 0.01282 0.02418 0.00724 0.01616 68 2PY -0.00012 0.00261 0.00848 -0.00075 0.00307 69 2PZ -0.00033 0.00689 0.01975 0.00302 0.00168 70 3S 0.00087 0.00421 0.02068 0.00535 0.00282 71 3PX 0.00004 0.00380 0.00413 0.00360 0.01039 72 3PY -0.00021 0.00123 0.00516 0.00112 0.00267 73 3PZ -0.00008 0.00596 0.01143 0.00177 -0.00111 74 4XX -0.00004 0.00097 -0.00051 0.00050 0.00128 75 4YY 0.00000 -0.00020 -0.00036 -0.00001 -0.00014 76 4ZZ 0.00000 -0.00012 -0.00010 0.00005 -0.00030 77 4XY -0.00002 0.00041 0.00056 0.00013 0.00038 78 4XZ -0.00005 0.00104 0.00161 0.00044 0.00002 79 4YZ -0.00001 0.00016 0.00028 0.00006 0.00002 80 8 H 1S 0.00000 -0.00015 -0.00022 0.00000 -0.00042 81 2S 0.00021 -0.00278 -0.00302 -0.00001 -0.00676 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00003 -0.00006 -0.00009 -0.00002 84 2PX 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 85 2PY 0.00000 -0.00013 -0.00017 -0.00031 -0.00008 86 2PZ 0.00000 -0.00002 -0.00004 -0.00002 0.00000 87 3S -0.00002 -0.00116 -0.00075 -0.00358 0.00056 88 3PX 0.00000 -0.00030 -0.00002 -0.00022 -0.00024 89 3PY 0.00006 -0.00205 -0.00145 -0.00400 -0.00028 90 3PZ -0.00001 -0.00028 -0.00020 -0.00019 -0.00022 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00001 0.00002 0.00002 0.00001 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00008 0.00010 0.00014 0.00014 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00003 0.00000 0.00008 0.00000 101 12 H 1S -0.00180 0.02859 0.00005 0.09912 0.00004 102 2S -0.00126 0.01167 0.00006 0.06378 0.00006 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00003 0.00000 -0.00009 -0.00005 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 -0.00012 0.00000 -0.00029 -0.00022 107 2PZ 0.00000 -0.00006 0.00000 -0.00006 -0.00007 108 3S -0.00001 -0.00067 -0.00002 -0.00320 -0.00056 109 3PX 0.00000 0.00000 -0.00022 -0.00001 0.00000 110 3PY 0.00007 -0.00183 -0.00001 -0.00407 -0.00221 111 3PZ 0.00000 -0.00081 0.00000 -0.00057 -0.00049 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00001 0.00000 0.00003 0.00004 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00008 0.00006 0.00012 0.00012 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00009 0.00001 0.00014 0.00016 122 16 C 1S 0.00000 -0.00012 0.00000 -0.00013 -0.00091 123 2S -0.00013 0.00326 0.00011 0.00256 0.01933 124 2PX 0.00000 0.00007 0.00050 0.00004 0.00035 125 2PY -0.00010 0.00236 0.00006 -0.00070 0.00991 126 2PZ -0.00094 0.02109 0.00036 0.00986 0.05980 127 3S 0.00063 0.00252 0.00023 0.00561 0.02730 128 3PX 0.00000 0.00004 0.00120 0.00002 0.00026 129 3PY -0.00022 0.00198 0.00009 0.00006 0.00641 130 3PZ -0.00064 0.01612 0.00000 0.00566 0.02755 131 4XX 0.00000 -0.00023 0.00000 -0.00003 -0.00056 132 4YY 0.00000 -0.00017 0.00000 -0.00001 -0.00042 133 4ZZ -0.00007 0.00193 0.00005 0.00092 0.00137 134 4XY 0.00000 0.00000 0.00005 0.00000 0.00001 135 4XZ 0.00000 0.00002 0.00099 0.00001 0.00003 136 4YZ -0.00003 0.00061 0.00001 0.00016 0.00121 137 17 H 1S 0.00000 -0.00013 -0.00011 0.00000 -0.00036 138 2S 0.00016 -0.00282 -0.00274 -0.00003 -0.00481 139 18 H 1S 0.00000 -0.00014 -0.00007 0.00000 -0.00041 140 2S 0.00014 -0.00251 -0.00117 -0.00002 -0.00596 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 148 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 158 2PX 0.00000 -0.00003 -0.00020 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 161 3S 0.00001 -0.00047 -0.00202 0.00000 0.00006 162 3PX 0.00005 -0.00163 -0.00558 -0.00006 -0.00004 163 3PY 0.00000 -0.00003 -0.00005 -0.00006 -0.00001 164 3PZ 0.00001 -0.00012 -0.00042 -0.00001 0.00031 165 4XX 0.00000 0.00001 0.00009 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00003 0.00015 0.00002 0.00000 177 3PX 0.00000 0.00002 0.00006 0.00000 -0.00001 178 3PY 0.00000 0.00000 0.00008 0.00000 0.00000 179 3PZ 0.00000 0.00001 0.00005 0.00001 0.00003 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00003 0.00008 0.00001 -0.00003 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 21 22 23 24 25 21 3S 0.37838 22 3PX 0.00000 0.07328 23 3PY 0.00000 0.00000 0.08222 24 3PZ 0.00000 0.00000 0.00000 0.08420 25 4XX -0.00405 0.00000 0.00000 0.00000 0.00139 26 4YY 0.00227 0.00000 0.00000 0.00000 -0.00022 27 4ZZ -0.00481 0.00000 0.00000 0.00000 -0.00001 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 0.00012 0.00000 0.00017 0.00000 0.00000 32 2S -0.00075 0.00000 -0.00016 0.00000 0.00000 33 2PX 0.00000 -0.00078 0.00000 0.00000 0.00000 34 2PY -0.00063 0.00000 0.00301 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00071 0.00000 36 3S -0.00207 0.00000 0.00293 0.00000 -0.00003 37 3PX 0.00000 -0.00264 0.00000 0.00000 0.00000 38 3PY 0.00293 0.00000 0.01072 0.00000 -0.00008 39 3PZ 0.00000 0.00000 0.00000 -0.00153 0.00000 40 4XX -0.00003 0.00000 -0.00008 0.00000 0.00000 41 4YY 0.00001 0.00000 -0.00007 0.00000 0.00000 42 4ZZ -0.00001 0.00000 -0.00005 0.00000 0.00000 43 4XY 0.00000 -0.00005 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 -0.00005 0.00000 46 4 C 1S 0.00002 0.00009 0.00005 0.00003 0.00000 47 2S -0.00078 -0.00144 -0.00124 -0.00045 0.00000 48 2PX -0.00164 -0.00024 -0.00059 -0.00075 -0.00001 49 2PY -0.00121 -0.00306 0.00013 -0.00075 -0.00001 50 2PZ -0.00008 -0.00047 0.00033 -0.00044 0.00002 51 3S -0.00352 0.00070 -0.00969 0.00009 -0.00009 52 3PX -0.00314 -0.00010 -0.00180 -0.00083 -0.00014 53 3PY -0.00119 -0.00149 -0.00162 0.00062 -0.00010 54 3PZ 0.00052 -0.00040 0.00067 -0.00312 0.00024 55 4XX 0.00001 0.00007 0.00003 0.00002 0.00000 56 4YY 0.00006 0.00005 0.00008 0.00001 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 58 4XY 0.00017 0.00006 0.00015 0.00006 0.00000 59 4XZ 0.00000 0.00000 0.00001 -0.00001 0.00000 60 4YZ 0.00005 0.00007 0.00004 -0.00002 0.00000 61 5 H 1S -0.00267 -0.00306 -0.00001 -0.00071 0.00003 62 2S -0.00980 -0.01162 -0.00001 -0.00320 0.00022 63 6 H 1S 0.00008 0.00015 0.00004 0.00004 0.00000 64 2S 0.00125 0.00184 0.00093 0.00059 0.00001 65 7 C 1S 0.00029 -0.00043 -0.00011 -0.00048 -0.00003 66 2S 0.00342 0.01007 0.00253 0.00592 0.00088 67 2PX 0.01643 0.00618 0.00450 0.00983 -0.00013 68 2PY 0.00295 0.00562 -0.00121 0.00324 0.00044 69 2PZ 0.01301 0.01121 0.00284 -0.00312 0.00081 70 3S -0.01247 0.00918 0.00187 0.00082 0.00149 71 3PX -0.00511 -0.00099 0.00088 0.00592 0.00040 72 3PY 0.00221 0.00480 -0.00090 0.00306 0.00032 73 3PZ 0.00689 0.00748 0.00096 -0.00239 0.00057 74 4XX 0.00407 -0.00026 0.00099 0.00150 0.00004 75 4YY -0.00077 -0.00034 -0.00031 -0.00043 -0.00004 76 4ZZ -0.00212 -0.00017 -0.00054 -0.00073 -0.00002 77 4XY 0.00022 0.00004 0.00023 0.00014 -0.00003 78 4XZ 0.00091 0.00018 0.00020 -0.00006 -0.00008 79 4YZ 0.00011 0.00012 0.00007 0.00000 0.00000 80 8 H 1S -0.00493 -0.00206 -0.00019 -0.00281 0.00000 81 2S -0.02147 -0.00591 -0.00056 -0.01278 -0.00012 82 9 C 1S 0.00001 0.00003 0.00003 0.00002 0.00000 83 2S -0.00068 -0.00073 -0.00102 -0.00035 0.00000 84 2PX 0.00020 -0.00013 0.00095 -0.00020 0.00000 85 2PY -0.00193 -0.00168 -0.00096 -0.00144 -0.00001 86 2PZ -0.00034 -0.00070 0.00041 0.00001 0.00000 87 3S -0.00200 -0.00096 -0.00490 0.00077 0.00004 88 3PX -0.00126 0.00002 -0.00048 -0.00077 -0.00002 89 3PY -0.00616 -0.00213 -0.00342 -0.00194 -0.00024 90 3PZ -0.00078 -0.00106 0.00039 -0.00087 0.00004 91 4XX -0.00003 0.00002 0.00004 0.00003 0.00000 92 4YY 0.00001 -0.00007 0.00002 -0.00004 0.00000 93 4ZZ 0.00003 0.00005 -0.00004 0.00002 0.00000 94 4XY 0.00005 0.00003 0.00009 0.00004 0.00000 95 4XZ 0.00002 0.00000 0.00005 0.00000 0.00000 96 4YZ 0.00006 0.00007 0.00005 -0.00002 0.00000 97 10 H 1S 0.00007 0.00011 -0.00004 0.00008 0.00000 98 2S 0.00085 0.00083 0.00003 0.00088 0.00001 99 11 H 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 100 2S 0.00020 0.00000 -0.00026 0.00000 0.00000 101 12 H 1S 0.04019 0.00006 0.05107 0.00004 -0.00104 102 2S 0.02262 0.00006 0.04846 0.00004 -0.00253 103 13 C 1S 0.00002 0.00000 0.00007 0.00004 0.00000 104 2S -0.00027 0.00000 -0.00095 -0.00072 0.00000 105 2PX 0.00001 -0.00044 0.00000 -0.00002 0.00000 106 2PY -0.00105 -0.00002 -0.00103 -0.00264 0.00000 107 2PZ 0.00042 0.00000 0.00224 -0.00064 0.00000 108 3S -0.00149 -0.00002 -0.00686 -0.00185 -0.00008 109 3PX 0.00004 -0.00155 0.00001 -0.00004 0.00000 110 3PY -0.00296 -0.00004 -0.00365 -0.00542 -0.00007 111 3PZ 0.00124 0.00001 0.00289 -0.00067 -0.00005 112 4XX 0.00000 0.00000 -0.00007 0.00007 0.00000 113 4YY 0.00001 0.00000 0.00003 -0.00002 0.00000 114 4ZZ 0.00001 0.00000 0.00011 -0.00003 0.00000 115 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00005 0.00000 0.00004 0.00012 0.00000 118 14 H 1S 0.00000 -0.00003 -0.00008 0.00014 0.00000 119 2S 0.00020 0.00001 -0.00016 0.00105 0.00001 120 15 H 1S 0.00001 -0.00003 -0.00008 0.00013 0.00000 121 2S 0.00036 -0.00009 -0.00001 0.00093 0.00000 122 16 C 1S -0.00007 -0.00001 -0.00035 -0.00113 0.00000 123 2S 0.00229 0.00005 0.00281 0.01501 -0.00024 124 2PX -0.00007 0.00285 -0.00002 0.00034 0.00000 125 2PY 0.00181 0.00004 -0.00164 0.00727 -0.00002 126 2PZ 0.02078 0.00013 0.00296 0.02281 -0.00062 127 3S -0.01106 0.00011 0.00337 0.02165 -0.00091 128 3PX -0.00018 0.00375 -0.00002 0.00031 -0.00001 129 3PY 0.00260 0.00007 -0.00248 0.00545 -0.00019 130 3PZ -0.00023 -0.00008 -0.00065 0.00966 -0.00112 131 4XX -0.00091 -0.00001 0.00001 -0.00106 0.00001 132 4YY -0.00036 0.00000 -0.00029 -0.00064 0.00000 133 4ZZ 0.00262 0.00002 0.00048 0.00096 -0.00001 134 4XY 0.00000 0.00007 0.00000 0.00000 0.00000 135 4XZ 0.00001 0.00049 0.00000 0.00001 0.00000 136 4YZ 0.00026 0.00000 0.00033 0.00022 -0.00001 137 17 H 1S -0.00123 0.00007 0.00007 -0.00310 0.00001 138 2S -0.00921 -0.00259 -0.00002 -0.00718 0.00028 139 18 H 1S -0.00181 0.00006 0.00006 -0.00257 0.00000 140 2S -0.00648 -0.00098 0.00010 -0.00928 0.00016 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00002 0.00000 -0.00002 0.00000 0.00000 143 2PX -0.00002 0.00002 -0.00007 0.00000 0.00000 144 2PY -0.00001 0.00007 -0.00001 0.00000 0.00000 145 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 146 3S -0.00045 -0.00013 -0.00030 -0.00006 0.00000 147 3PX -0.00017 0.00021 -0.00052 0.00001 0.00000 148 3PY -0.00023 0.00057 -0.00007 0.00003 0.00000 149 3PZ -0.00002 -0.00001 -0.00006 0.00008 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 153 4XY -0.00001 0.00000 -0.00001 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S -0.00001 -0.00004 -0.00001 0.00000 0.00000 157 2S 0.00037 0.00047 0.00010 -0.00006 0.00000 158 2PX -0.00311 -0.00311 -0.00023 -0.00019 0.00002 159 2PY -0.00008 0.00014 -0.00009 -0.00001 0.00000 160 2PZ -0.00049 -0.00014 -0.00004 0.00064 0.00000 161 3S 0.00022 -0.00002 0.00035 -0.00020 0.00004 162 3PX -0.01733 -0.01125 -0.00090 -0.00063 0.00061 163 3PY -0.00038 0.00047 -0.00037 -0.00006 -0.00001 164 3PZ -0.00263 -0.00074 -0.00016 0.00380 0.00002 165 4XX -0.00007 0.00039 0.00000 0.00001 0.00001 166 4YY 0.00012 -0.00014 0.00000 0.00002 0.00000 167 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 168 4XY 0.00002 0.00003 -0.00006 0.00000 0.00000 169 4XZ -0.00001 0.00001 0.00000 0.00001 0.00000 170 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00003 0.00003 -0.00002 -0.00001 0.00000 173 2PX 0.00014 0.00000 0.00001 -0.00005 0.00000 174 2PY 0.00000 -0.00004 -0.00002 0.00000 0.00000 175 2PZ -0.00001 0.00002 -0.00001 0.00002 0.00000 176 3S 0.00023 0.00050 -0.00004 -0.00006 0.00000 177 3PX -0.00006 -0.00005 -0.00031 -0.00012 -0.00001 178 3PY -0.00046 0.00022 0.00000 0.00002 -0.00001 179 3PZ 0.00019 0.00018 0.00007 0.00035 0.00000 180 4XX -0.00005 -0.00004 -0.00004 0.00000 0.00000 181 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 182 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 183 4XY -0.00001 -0.00002 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00006 0.00000 0.00005 -0.00002 0.00000 187 2S 0.00180 0.00033 0.00087 -0.00049 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00021 -0.00012 -0.00009 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00185 27 4ZZ -0.00024 0.00144 28 4XY 0.00000 0.00000 0.00068 29 4XZ 0.00000 0.00000 0.00000 0.00116 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00001 -0.00001 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 38 3PY -0.00007 -0.00005 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.00002 0.00000 0.00001 0.00000 0.00000 48 2PX 0.00002 0.00001 0.00000 0.00001 0.00001 49 2PY 0.00008 -0.00001 0.00008 0.00000 0.00002 50 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 51 3S 0.00042 -0.00008 0.00007 0.00000 0.00003 52 3PX 0.00006 0.00017 0.00001 0.00001 0.00003 53 3PY 0.00051 -0.00018 0.00011 0.00001 0.00003 54 3PZ 0.00001 -0.00012 0.00003 0.00005 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 62 2S -0.00021 0.00020 0.00000 -0.00005 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.00000 0.00000 -0.00002 -0.00005 -0.00001 66 2S -0.00021 -0.00001 0.00044 0.00112 0.00018 67 2PX -0.00042 -0.00012 0.00050 0.00113 0.00036 68 2PY -0.00001 0.00014 0.00011 0.00050 0.00005 69 2PZ -0.00005 -0.00024 0.00050 0.00007 0.00005 70 3S -0.00105 0.00022 0.00026 0.00070 0.00007 71 3PX -0.00080 0.00014 0.00004 0.00011 0.00011 72 3PY -0.00017 -0.00001 0.00013 0.00016 0.00004 73 3PZ -0.00021 -0.00039 0.00013 -0.00004 0.00000 74 4XX -0.00002 -0.00006 -0.00003 -0.00008 0.00002 75 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 76 4ZZ -0.00002 0.00002 -0.00003 0.00001 -0.00001 77 4XY 0.00000 -0.00001 0.00000 0.00003 0.00000 78 4XZ -0.00001 0.00000 0.00005 0.00004 0.00000 79 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 80 8 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 81 2S -0.00018 0.00070 -0.00001 0.00002 -0.00001 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00001 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00005 0.00000 0.00004 0.00000 0.00002 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00029 -0.00015 0.00004 0.00000 0.00003 88 3PX 0.00001 0.00002 0.00000 0.00000 0.00001 89 3PY 0.00047 -0.00007 0.00011 -0.00002 0.00005 90 3PZ 0.00000 -0.00002 0.00001 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00002 0.00001 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00772 -0.00109 0.00001 0.00000 0.00001 102 2S 0.00694 -0.00278 0.00000 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 0.00000 0.00000 0.00000 0.00001 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00005 -0.00001 0.00000 0.00000 0.00006 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 108 3S 0.00026 -0.00003 0.00000 0.00000 0.00007 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00052 -0.00031 0.00000 0.00000 0.00019 111 3PZ 0.00001 0.00003 0.00000 0.00000 0.00002 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00001 0.00000 0.00000 -0.00001 -0.00001 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00001 0.00001 0.00000 0.00000 -0.00001 122 16 C 1S 0.00000 -0.00008 0.00000 0.00000 -0.00003 123 2S -0.00022 0.00203 0.00000 0.00002 0.00057 124 2PX 0.00000 0.00004 0.00004 0.00103 0.00001 125 2PY -0.00001 0.00101 0.00000 0.00001 0.00017 126 2PZ -0.00029 0.00094 0.00001 0.00003 0.00131 127 3S -0.00125 0.00358 0.00000 0.00002 0.00036 128 3PX 0.00000 0.00002 0.00004 0.00068 0.00000 129 3PY -0.00023 0.00076 0.00000 0.00000 0.00022 130 3PZ -0.00073 0.00106 0.00000 0.00001 0.00026 131 4XX 0.00000 0.00001 0.00000 0.00000 -0.00002 132 4YY 0.00002 -0.00006 0.00000 0.00000 0.00000 133 4ZZ -0.00006 0.00001 0.00000 0.00000 -0.00001 134 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 135 4XZ 0.00000 -0.00001 0.00002 -0.00013 0.00000 136 4YZ 0.00000 -0.00004 0.00000 0.00000 -0.00001 137 17 H 1S 0.00000 0.00004 0.00000 0.00006 0.00000 138 2S -0.00011 0.00000 0.00000 0.00027 -0.00002 139 18 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 140 2S -0.00015 0.00020 0.00000 0.00022 -0.00002 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00001 -0.00001 0.00000 -0.00001 0.00000 162 3PX -0.00004 -0.00003 -0.00002 -0.00003 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00001 -0.00001 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05302 32 2S -0.01117 0.30961 33 2PX 0.00000 0.00000 0.38956 34 2PY 0.00000 0.00000 0.00000 0.41078 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38512 36 3S -0.04060 0.24167 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09082 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09050 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09718 40 4XX -0.00109 -0.00495 0.00000 0.00000 0.00000 41 4YY -0.00138 0.00068 0.00000 0.00000 0.00000 42 4ZZ -0.00108 -0.00492 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 -0.00017 -0.00095 -0.00024 -0.00025 47 2S -0.00020 0.00481 0.01895 0.00436 0.00528 48 2PX -0.00083 0.01582 0.02892 0.01089 0.01434 49 2PY -0.00023 0.00478 0.01400 -0.00065 0.00375 50 2PZ -0.00023 0.00444 0.01445 0.00306 -0.00014 51 3S 0.00107 0.00018 0.02071 0.00898 0.00235 52 3PX 0.00027 0.00758 0.00592 0.00540 0.00421 53 3PY -0.00026 0.00108 0.01066 0.00085 0.00323 54 3PZ 0.00006 0.00220 0.00631 0.00156 -0.00022 55 4XX -0.00004 0.00104 -0.00047 0.00092 0.00088 56 4YY 0.00000 -0.00025 -0.00043 -0.00010 -0.00012 57 4ZZ 0.00000 -0.00002 -0.00003 0.00001 -0.00009 58 4XY -0.00005 0.00073 0.00092 0.00001 0.00058 59 4XZ -0.00003 0.00058 0.00070 0.00047 0.00000 60 4YZ -0.00001 0.00020 0.00056 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00009 0.00025 0.00017 0.00008 63 6 H 1S 0.00000 -0.00009 -0.00038 0.00000 -0.00010 64 2S 0.00015 -0.00190 -0.00682 0.00001 -0.00198 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00003 -0.00006 -0.00009 -0.00002 67 2PX 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 68 2PY 0.00000 -0.00013 -0.00017 -0.00031 -0.00008 69 2PZ 0.00000 -0.00002 -0.00004 -0.00002 0.00000 70 3S -0.00002 -0.00116 -0.00075 -0.00358 0.00056 71 3PX 0.00000 -0.00030 -0.00002 -0.00022 -0.00024 72 3PY 0.00006 -0.00205 -0.00145 -0.00400 -0.00028 73 3PZ -0.00001 -0.00028 -0.00020 -0.00019 -0.00022 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00001 0.00002 0.00002 0.00001 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00008 0.00010 0.00014 0.00014 82 9 C 1S 0.00000 -0.00014 -0.00074 -0.00013 -0.00026 83 2S -0.00015 0.00361 0.01636 0.00259 0.00620 84 2PX -0.00062 0.01282 0.02418 0.00724 0.01616 85 2PY -0.00012 0.00261 0.00848 -0.00075 0.00307 86 2PZ -0.00033 0.00689 0.01975 0.00302 0.00168 87 3S 0.00087 0.00421 0.02068 0.00535 0.00282 88 3PX 0.00004 0.00380 0.00413 0.00360 0.01039 89 3PY -0.00021 0.00123 0.00516 0.00112 0.00267 90 3PZ -0.00008 0.00596 0.01143 0.00177 -0.00111 91 4XX -0.00004 0.00097 -0.00051 0.00050 0.00128 92 4YY 0.00000 -0.00020 -0.00036 -0.00001 -0.00014 93 4ZZ 0.00000 -0.00012 -0.00010 0.00005 -0.00030 94 4XY -0.00002 0.00041 0.00056 0.00013 0.00038 95 4XZ -0.00005 0.00104 0.00161 0.00044 0.00002 96 4YZ -0.00001 0.00016 0.00028 0.00006 0.00002 97 10 H 1S 0.00000 -0.00015 -0.00022 0.00000 -0.00042 98 2S 0.00021 -0.00278 -0.00302 -0.00001 -0.00676 99 11 H 1S -0.00180 0.02859 0.00005 0.09912 0.00004 100 2S -0.00126 0.01167 0.00006 0.06378 0.00006 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00003 0.00000 0.00008 0.00000 103 13 C 1S 0.00000 -0.00012 0.00000 -0.00013 -0.00091 104 2S -0.00013 0.00326 0.00011 0.00256 0.01933 105 2PX 0.00000 0.00007 0.00050 0.00004 0.00035 106 2PY -0.00010 0.00236 0.00006 -0.00070 0.00992 107 2PZ -0.00094 0.02109 0.00036 0.00986 0.05980 108 3S 0.00063 0.00252 0.00023 0.00561 0.02730 109 3PX 0.00000 0.00004 0.00120 0.00002 0.00026 110 3PY -0.00022 0.00198 0.00009 0.00006 0.00641 111 3PZ -0.00064 0.01612 0.00000 0.00566 0.02754 112 4XX 0.00000 -0.00023 0.00000 -0.00003 -0.00056 113 4YY 0.00000 -0.00017 0.00000 -0.00001 -0.00042 114 4ZZ -0.00007 0.00193 0.00005 0.00092 0.00137 115 4XY 0.00000 0.00000 0.00005 0.00000 0.00001 116 4XZ 0.00000 0.00002 0.00099 0.00001 0.00003 117 4YZ -0.00003 0.00061 0.00001 0.00016 0.00121 118 14 H 1S 0.00000 -0.00013 -0.00011 0.00000 -0.00036 119 2S 0.00016 -0.00282 -0.00274 -0.00003 -0.00481 120 15 H 1S 0.00000 -0.00014 -0.00007 0.00000 -0.00041 121 2S 0.00014 -0.00251 -0.00117 -0.00002 -0.00596 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00003 0.00000 -0.00009 -0.00005 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 -0.00012 0.00000 -0.00029 -0.00022 126 2PZ 0.00000 -0.00006 0.00000 -0.00006 -0.00007 127 3S -0.00001 -0.00067 -0.00002 -0.00320 -0.00056 128 3PX 0.00000 0.00000 -0.00022 -0.00001 0.00000 129 3PY 0.00007 -0.00183 -0.00001 -0.00407 -0.00221 130 3PZ 0.00000 -0.00081 0.00000 -0.00057 -0.00049 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00001 0.00000 0.00003 0.00004 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00008 0.00006 0.00012 0.00012 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00009 0.00001 0.00014 0.00016 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 143 2PX 0.00000 -0.00003 -0.00020 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 146 3S 0.00001 -0.00047 -0.00202 0.00000 0.00006 147 3PX 0.00005 -0.00163 -0.00558 -0.00006 -0.00004 148 3PY 0.00000 -0.00003 -0.00005 -0.00006 -0.00001 149 3PZ 0.00001 -0.00012 -0.00042 -0.00001 0.00031 150 4XX 0.00000 0.00001 0.00009 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 163 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00003 0.00015 0.00002 0.00000 177 3PX 0.00000 0.00002 0.00006 0.00000 -0.00001 178 3PY 0.00000 0.00000 0.00008 0.00000 0.00000 179 3PZ 0.00000 0.00001 0.00005 0.00001 0.00003 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00003 0.00008 0.00001 -0.00003 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 36 37 38 39 40 36 3S 0.37838 37 3PX 0.00000 0.07328 38 3PY 0.00000 0.00000 0.08221 39 3PZ 0.00000 0.00000 0.00000 0.08420 40 4XX -0.00405 0.00000 0.00000 0.00000 0.00139 41 4YY 0.00227 0.00000 0.00000 0.00000 -0.00022 42 4ZZ -0.00481 0.00000 0.00000 0.00000 -0.00001 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 -0.00033 -0.00109 -0.00053 -0.00028 -0.00005 47 2S 0.00593 0.01266 0.00510 0.00354 0.00114 48 2PX 0.02106 0.00601 0.00617 0.00645 -0.00054 49 2PY 0.00301 0.00895 -0.00112 0.00235 0.00084 50 2PZ 0.00578 0.00773 0.00172 -0.00121 0.00100 51 3S -0.02555 0.01244 0.00422 -0.00179 0.00198 52 3PX 0.00346 -0.00137 0.00199 0.00111 -0.00064 53 3PY -0.00083 0.00771 0.00106 0.00222 0.00057 54 3PZ 0.00154 0.00453 0.00072 -0.00110 0.00125 55 4XX 0.00165 -0.00021 0.00058 0.00069 0.00005 56 4YY -0.00058 -0.00057 -0.00044 -0.00018 -0.00004 57 4ZZ -0.00022 0.00029 -0.00014 -0.00034 -0.00004 58 4XY 0.00052 0.00011 0.00004 0.00015 -0.00001 59 4XZ 0.00021 0.00006 0.00007 0.00013 0.00002 60 4YZ 0.00010 0.00014 0.00004 0.00005 -0.00007 61 5 H 1S 0.00008 0.00015 0.00004 0.00004 0.00000 62 2S 0.00125 0.00184 0.00093 0.00059 0.00001 63 6 H 1S -0.00267 -0.00306 -0.00001 -0.00071 0.00003 64 2S -0.00980 -0.01162 -0.00001 -0.00320 0.00022 65 7 C 1S 0.00001 0.00003 0.00003 0.00002 0.00000 66 2S -0.00068 -0.00073 -0.00102 -0.00035 0.00000 67 2PX 0.00020 -0.00013 0.00095 -0.00020 0.00000 68 2PY -0.00193 -0.00168 -0.00096 -0.00144 -0.00001 69 2PZ -0.00034 -0.00070 0.00041 0.00001 0.00000 70 3S -0.00200 -0.00096 -0.00490 0.00077 0.00004 71 3PX -0.00126 0.00002 -0.00048 -0.00077 -0.00002 72 3PY -0.00616 -0.00213 -0.00342 -0.00194 -0.00024 73 3PZ -0.00078 -0.00106 0.00039 -0.00087 0.00004 74 4XX -0.00003 0.00002 0.00004 0.00003 0.00000 75 4YY 0.00001 -0.00007 0.00002 -0.00004 0.00000 76 4ZZ 0.00003 0.00005 -0.00004 0.00002 0.00000 77 4XY 0.00005 0.00003 0.00009 0.00004 0.00000 78 4XZ 0.00002 0.00000 0.00005 0.00000 0.00000 79 4YZ 0.00006 0.00007 0.00005 -0.00002 0.00000 80 8 H 1S 0.00007 0.00011 -0.00004 0.00008 0.00000 81 2S 0.00085 0.00083 0.00003 0.00088 0.00001 82 9 C 1S 0.00029 -0.00043 -0.00011 -0.00048 -0.00003 83 2S 0.00342 0.01007 0.00253 0.00592 0.00088 84 2PX 0.01643 0.00618 0.00450 0.00983 -0.00013 85 2PY 0.00295 0.00561 -0.00121 0.00324 0.00044 86 2PZ 0.01301 0.01121 0.00284 -0.00312 0.00081 87 3S -0.01247 0.00918 0.00187 0.00082 0.00149 88 3PX -0.00511 -0.00099 0.00088 0.00592 0.00040 89 3PY 0.00221 0.00480 -0.00090 0.00306 0.00032 90 3PZ 0.00689 0.00748 0.00096 -0.00239 0.00057 91 4XX 0.00407 -0.00026 0.00099 0.00150 0.00004 92 4YY -0.00077 -0.00034 -0.00031 -0.00043 -0.00004 93 4ZZ -0.00212 -0.00017 -0.00054 -0.00073 -0.00002 94 4XY 0.00022 0.00004 0.00023 0.00014 -0.00003 95 4XZ 0.00091 0.00018 0.00020 -0.00006 -0.00008 96 4YZ 0.00011 0.00012 0.00007 0.00000 0.00000 97 10 H 1S -0.00493 -0.00206 -0.00019 -0.00281 0.00000 98 2S -0.02147 -0.00591 -0.00056 -0.01278 -0.00012 99 11 H 1S 0.04019 0.00006 0.05107 0.00004 -0.00104 100 2S 0.02262 0.00006 0.04846 0.00004 -0.00253 101 12 H 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 102 2S 0.00020 0.00000 -0.00026 0.00000 0.00000 103 13 C 1S -0.00007 -0.00001 -0.00035 -0.00113 0.00000 104 2S 0.00229 0.00005 0.00281 0.01501 -0.00024 105 2PX -0.00007 0.00285 -0.00002 0.00034 0.00000 106 2PY 0.00181 0.00004 -0.00164 0.00727 -0.00002 107 2PZ 0.02078 0.00013 0.00296 0.02281 -0.00062 108 3S -0.01106 0.00011 0.00337 0.02165 -0.00091 109 3PX -0.00018 0.00375 -0.00002 0.00031 -0.00001 110 3PY 0.00260 0.00007 -0.00248 0.00545 -0.00019 111 3PZ -0.00023 -0.00008 -0.00065 0.00966 -0.00112 112 4XX -0.00091 -0.00001 0.00001 -0.00106 0.00001 113 4YY -0.00036 0.00000 -0.00029 -0.00064 0.00000 114 4ZZ 0.00262 0.00002 0.00048 0.00096 -0.00001 115 4XY 0.00000 0.00007 0.00000 0.00000 0.00000 116 4XZ 0.00001 0.00049 0.00000 0.00001 0.00000 117 4YZ 0.00026 0.00000 0.00033 0.00022 -0.00001 118 14 H 1S -0.00123 0.00007 0.00007 -0.00310 0.00001 119 2S -0.00921 -0.00259 -0.00002 -0.00718 0.00028 120 15 H 1S -0.00181 0.00006 0.00006 -0.00257 0.00000 121 2S -0.00648 -0.00098 0.00010 -0.00928 0.00016 122 16 C 1S 0.00002 0.00000 0.00007 0.00004 0.00000 123 2S -0.00027 0.00000 -0.00095 -0.00072 0.00000 124 2PX 0.00001 -0.00044 0.00000 -0.00002 0.00000 125 2PY -0.00105 -0.00002 -0.00103 -0.00264 0.00000 126 2PZ 0.00042 0.00000 0.00224 -0.00064 0.00000 127 3S -0.00149 -0.00002 -0.00686 -0.00185 -0.00008 128 3PX 0.00004 -0.00155 0.00001 -0.00004 0.00000 129 3PY -0.00296 -0.00004 -0.00365 -0.00542 -0.00007 130 3PZ 0.00124 0.00001 0.00289 -0.00067 -0.00005 131 4XX 0.00000 0.00000 -0.00007 0.00007 0.00000 132 4YY 0.00001 0.00000 0.00003 -0.00002 0.00000 133 4ZZ 0.00001 0.00000 0.00011 -0.00003 0.00000 134 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00005 0.00000 0.00004 0.00012 0.00000 137 17 H 1S 0.00000 -0.00003 -0.00008 0.00014 0.00000 138 2S 0.00020 0.00001 -0.00016 0.00105 0.00001 139 18 H 1S 0.00001 -0.00003 -0.00008 0.00013 0.00000 140 2S 0.00036 -0.00009 -0.00001 0.00093 0.00000 141 19 O 1S -0.00001 -0.00004 -0.00001 0.00000 0.00000 142 2S 0.00037 0.00047 0.00010 -0.00006 0.00000 143 2PX -0.00311 -0.00311 -0.00023 -0.00019 0.00002 144 2PY -0.00008 0.00014 -0.00009 -0.00001 0.00000 145 2PZ -0.00049 -0.00014 -0.00004 0.00064 0.00000 146 3S 0.00022 -0.00002 0.00035 -0.00020 0.00004 147 3PX -0.01733 -0.01125 -0.00090 -0.00063 0.00061 148 3PY -0.00038 0.00047 -0.00037 -0.00006 -0.00001 149 3PZ -0.00263 -0.00074 -0.00016 0.00380 0.00002 150 4XX -0.00007 0.00039 0.00000 0.00001 0.00001 151 4YY 0.00012 -0.00014 0.00000 0.00002 0.00000 152 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 153 4XY 0.00002 0.00003 -0.00006 0.00000 0.00000 154 4XZ -0.00001 0.00001 0.00000 0.00001 0.00000 155 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00002 0.00000 -0.00002 0.00000 0.00000 158 2PX -0.00002 0.00002 -0.00007 0.00000 0.00000 159 2PY -0.00001 0.00007 -0.00001 0.00000 0.00000 160 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 161 3S -0.00045 -0.00013 -0.00030 -0.00006 0.00000 162 3PX -0.00017 0.00021 -0.00052 0.00001 0.00000 163 3PY -0.00023 0.00057 -0.00007 0.00003 0.00000 164 3PZ -0.00002 -0.00001 -0.00006 0.00008 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 168 4XY -0.00001 0.00000 -0.00001 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00003 0.00003 -0.00002 -0.00001 0.00000 173 2PX 0.00014 0.00000 0.00001 -0.00005 0.00000 174 2PY 0.00000 -0.00004 -0.00002 0.00000 0.00000 175 2PZ -0.00001 0.00002 -0.00001 0.00002 0.00000 176 3S 0.00023 0.00050 -0.00004 -0.00006 0.00000 177 3PX -0.00006 -0.00005 -0.00031 -0.00012 -0.00001 178 3PY -0.00046 0.00022 0.00000 0.00002 -0.00001 179 3PZ 0.00019 0.00018 0.00007 0.00035 0.00000 180 4XX -0.00005 -0.00004 -0.00004 0.00000 0.00000 181 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 182 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 183 4XY -0.00001 -0.00002 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00006 0.00000 0.00005 -0.00002 0.00000 187 2S 0.00180 0.00033 0.00087 -0.00049 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00021 -0.00012 -0.00009 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00024 0.00144 43 4XY 0.00000 0.00000 0.00068 44 4XZ 0.00000 0.00000 0.00000 0.00116 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 46 4 C 1S 0.00000 0.00000 -0.00004 -0.00005 -0.00001 47 2S -0.00021 -0.00019 0.00077 0.00086 0.00023 48 2PX -0.00021 -0.00012 0.00091 0.00108 0.00059 49 2PY -0.00009 0.00002 0.00001 0.00053 0.00000 50 2PZ -0.00006 -0.00010 0.00056 0.00000 0.00000 51 3S -0.00141 0.00029 0.00036 0.00046 0.00009 52 3PX -0.00051 0.00068 0.00007 0.00014 0.00011 53 3PY -0.00017 -0.00019 -0.00002 0.00018 -0.00002 54 3PZ -0.00015 -0.00063 0.00012 0.00021 0.00004 55 4XX -0.00008 0.00000 -0.00005 -0.00001 0.00001 56 4YY 0.00002 -0.00001 0.00000 -0.00001 0.00000 57 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 58 4XY 0.00000 -0.00006 0.00000 0.00000 0.00000 59 4XZ -0.00004 0.00000 0.00002 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00002 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 64 2S -0.00021 0.00020 0.00000 -0.00005 0.00000 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00001 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00005 0.00000 0.00004 0.00000 0.00002 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00029 -0.00015 0.00004 0.00000 0.00003 71 3PX 0.00001 0.00002 0.00000 0.00000 0.00001 72 3PY 0.00047 -0.00007 0.00011 -0.00002 0.00005 73 3PZ 0.00000 -0.00002 0.00001 0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00002 0.00001 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 -0.00002 -0.00005 -0.00001 83 2S -0.00021 -0.00001 0.00044 0.00112 0.00018 84 2PX -0.00042 -0.00012 0.00050 0.00113 0.00036 85 2PY -0.00001 0.00014 0.00011 0.00050 0.00005 86 2PZ -0.00005 -0.00024 0.00050 0.00007 0.00005 87 3S -0.00105 0.00022 0.00026 0.00070 0.00007 88 3PX -0.00080 0.00014 0.00004 0.00011 0.00011 89 3PY -0.00017 -0.00001 0.00013 0.00016 0.00004 90 3PZ -0.00021 -0.00039 0.00013 -0.00004 0.00000 91 4XX -0.00002 -0.00006 -0.00003 -0.00008 0.00002 92 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 93 4ZZ -0.00002 0.00002 -0.00003 0.00001 -0.00001 94 4XY 0.00000 -0.00001 0.00000 0.00003 0.00000 95 4XZ -0.00001 0.00000 0.00005 0.00004 0.00000 96 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 97 10 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 98 2S -0.00018 0.00070 -0.00001 0.00002 -0.00001 99 11 H 1S 0.00772 -0.00109 0.00001 0.00000 0.00001 100 2S 0.00694 -0.00278 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 C 1S 0.00000 -0.00008 0.00000 0.00000 -0.00003 104 2S -0.00022 0.00203 0.00000 0.00002 0.00057 105 2PX 0.00000 0.00004 0.00004 0.00103 0.00001 106 2PY -0.00001 0.00101 0.00000 0.00001 0.00017 107 2PZ -0.00029 0.00094 0.00001 0.00003 0.00131 108 3S -0.00125 0.00358 0.00000 0.00002 0.00036 109 3PX 0.00000 0.00002 0.00004 0.00068 0.00000 110 3PY -0.00023 0.00076 0.00000 0.00000 0.00022 111 3PZ -0.00073 0.00106 0.00000 0.00001 0.00026 112 4XX 0.00000 0.00001 0.00000 0.00000 -0.00002 113 4YY 0.00002 -0.00006 0.00000 0.00000 0.00000 114 4ZZ -0.00006 0.00001 0.00000 0.00000 -0.00001 115 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 116 4XZ 0.00000 -0.00001 0.00002 -0.00013 0.00000 117 4YZ 0.00000 -0.00004 0.00000 0.00000 -0.00001 118 14 H 1S 0.00000 0.00004 0.00000 0.00006 0.00000 119 2S -0.00011 0.00000 0.00000 0.00027 -0.00002 120 15 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 121 2S -0.00015 0.00020 0.00000 0.00022 -0.00002 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 0.00000 0.00000 0.00001 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00005 -0.00001 0.00000 0.00000 0.00006 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 127 3S 0.00026 -0.00003 0.00000 0.00000 0.00007 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00052 -0.00031 0.00000 0.00000 0.00019 130 3PZ 0.00001 0.00003 0.00000 0.00000 0.00002 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00001 0.00000 0.00000 -0.00001 -0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00001 0.00001 0.00000 0.00000 -0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00001 -0.00001 0.00000 -0.00001 0.00000 147 3PX -0.00004 -0.00003 -0.00002 -0.00003 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00001 -0.00001 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05399 47 2S -0.01374 0.32469 48 2PX 0.00000 0.00000 0.38944 49 2PY 0.00000 0.00000 0.00000 0.42584 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.35073 51 3S -0.03163 0.21601 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.08855 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07830 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.12218 55 4XX -0.00137 -0.00191 0.00000 0.00000 0.00000 56 4YY -0.00138 -0.00115 0.00000 0.00000 0.00000 57 4ZZ -0.00099 -0.00898 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00020 -0.00011 -0.00061 -0.00003 62 2S 0.00022 -0.00291 -0.00195 -0.00807 -0.00047 63 6 H 1S -0.00206 0.03202 0.05313 0.03093 0.01355 64 2S -0.00148 0.01443 0.03449 0.01921 0.00870 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 67 2PX 0.00000 -0.00001 -0.00007 -0.00002 -0.00001 68 2PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00001 -0.00024 -0.00104 -0.00021 -0.00009 71 3PX 0.00001 -0.00033 -0.00035 -0.00026 0.00002 72 3PY 0.00001 -0.00027 0.00004 0.00002 0.00008 73 3PZ 0.00000 -0.00001 -0.00002 -0.00004 0.00016 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 -0.00001 0.00012 -0.00005 0.00009 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00006 -0.00029 0.00000 0.00000 84 2PX 0.00000 -0.00019 -0.00039 0.00000 0.00001 85 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 86 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00003 87 3S 0.00007 -0.00132 -0.00503 -0.00002 -0.00013 88 3PX 0.00016 -0.00108 0.00058 0.00001 0.00021 89 3PY 0.00000 0.00005 0.00017 -0.00012 0.00001 90 3PZ 0.00000 -0.00008 -0.00036 0.00001 -0.00023 91 4XX 0.00000 0.00003 0.00020 0.00000 0.00000 92 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 93 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 98 2S 0.00000 -0.00016 -0.00034 0.00006 0.00005 99 11 H 1S 0.00000 -0.00011 -0.00013 -0.00035 -0.00004 100 2S 0.00011 -0.00172 -0.00167 -0.00496 -0.00050 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 0.00003 0.00044 0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00004 -0.00004 0.00000 -0.00017 105 2PX 0.00000 -0.00008 -0.00004 0.00000 -0.00010 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 -0.00016 -0.00026 0.00000 -0.00014 108 3S 0.00006 -0.00084 -0.00026 0.00000 -0.00334 109 3PX 0.00007 -0.00074 -0.00010 -0.00005 0.00024 110 3PY 0.00000 0.00004 0.00001 0.00000 0.00015 111 3PZ 0.00014 -0.00200 -0.00254 0.00002 -0.00100 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 113 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 114 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00002 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00002 0.00003 0.00000 0.00007 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00013 0.00016 0.00002 0.00028 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 121 2S 0.00001 -0.00027 -0.00012 0.00001 -0.00027 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 124 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 125 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 126 2PZ 0.00000 -0.00001 0.00002 -0.00001 -0.00008 127 3S 0.00001 -0.00030 0.00014 -0.00015 -0.00144 128 3PX 0.00000 -0.00001 -0.00001 0.00011 -0.00019 129 3PY 0.00001 -0.00022 -0.00048 0.00005 0.00035 130 3PZ 0.00002 -0.00028 0.00028 -0.00044 -0.00113 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 -0.00003 0.00000 0.00005 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00001 0.00000 -0.00004 0.00016 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00002 0.00000 0.00000 147 3PX 0.00000 0.00001 0.00005 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.27551 52 3PX 0.00000 0.07832 53 3PY 0.00000 0.00000 0.05822 54 3PZ 0.00000 0.00000 0.00000 0.14298 55 4XX -0.00028 0.00000 0.00000 0.00000 0.00099 56 4YY -0.00160 0.00000 0.00000 0.00000 -0.00013 57 4ZZ -0.00539 0.00000 0.00000 0.00000 0.00009 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00326 -0.00020 -0.00352 -0.00005 0.00000 62 2S -0.01125 -0.00174 -0.01326 -0.00032 0.00022 63 6 H 1S 0.04354 0.02348 0.01319 0.00594 0.00144 64 2S 0.03185 0.02284 0.00964 0.00557 0.00190 65 7 C 1S 0.00001 0.00003 0.00001 0.00000 0.00000 66 2S -0.00013 -0.00074 -0.00020 -0.00010 0.00000 67 2PX -0.00110 -0.00189 -0.00073 -0.00012 0.00000 68 2PY -0.00008 0.00003 0.00001 0.00004 0.00000 69 2PZ -0.00003 -0.00007 -0.00001 0.00019 0.00000 70 3S -0.00229 -0.00419 -0.00226 -0.00046 0.00000 71 3PX -0.00084 -0.00038 -0.00098 -0.00002 0.00003 72 3PY -0.00059 0.00157 -0.00009 0.00024 -0.00005 73 3PZ -0.00015 -0.00016 -0.00012 0.00074 0.00000 74 4XX 0.00000 0.00015 0.00000 0.00001 0.00000 75 4YY 0.00001 -0.00009 0.00002 0.00000 0.00000 76 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 77 4XY -0.00001 0.00001 0.00001 0.00000 0.00000 78 4XZ -0.00001 -0.00001 0.00000 0.00002 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00003 0.00003 -0.00002 -0.00001 0.00000 81 2S 0.00016 0.00085 -0.00030 0.00070 0.00001 82 9 C 1S 0.00008 0.00031 0.00001 0.00000 0.00000 83 2S -0.00153 -0.00486 -0.00008 -0.00008 0.00002 84 2PX -0.00110 -0.00250 -0.00022 -0.00006 0.00014 85 2PY 0.00003 0.00007 -0.00019 0.00000 0.00000 86 2PZ -0.00009 -0.00020 0.00000 -0.00023 0.00001 87 3S -0.00176 -0.01508 -0.00035 -0.00070 0.00025 88 3PX 0.00010 0.00099 -0.00008 0.00023 0.00048 89 3PY 0.00019 0.00029 0.00000 0.00002 -0.00001 90 3PZ -0.00008 -0.00045 -0.00001 0.00045 0.00003 91 4XX -0.00003 0.00047 0.00002 0.00004 0.00000 92 4YY -0.00002 -0.00010 0.00000 -0.00001 0.00000 93 4ZZ 0.00007 -0.00003 0.00000 -0.00001 0.00000 94 4XY 0.00001 0.00001 -0.00005 0.00000 0.00000 95 4XZ -0.00001 -0.00003 0.00000 0.00002 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00009 -0.00024 -0.00002 -0.00035 0.00000 98 2S 0.00184 0.00161 0.00014 -0.00018 -0.00007 99 11 H 1S -0.00424 -0.00169 0.00025 -0.00050 -0.00001 100 2S -0.01393 -0.00405 -0.00097 -0.00126 -0.00037 101 12 H 1S 0.00017 0.00002 0.00035 0.00000 0.00000 102 2S 0.00210 0.00014 0.00336 0.00004 0.00000 103 13 C 1S 0.00004 0.00003 0.00000 0.00018 0.00000 104 2S -0.00027 0.00000 -0.00006 -0.00268 0.00000 105 2PX -0.00093 -0.00025 -0.00009 -0.00109 0.00000 106 2PY -0.00001 -0.00003 0.00005 0.00002 0.00000 107 2PZ -0.00015 -0.00019 -0.00023 -0.00143 0.00000 108 3S 0.00182 0.00182 -0.00019 -0.01144 -0.00002 109 3PX -0.00212 -0.00004 -0.00016 -0.00011 -0.00003 110 3PY 0.00013 -0.00005 0.00041 0.00034 0.00000 111 3PZ 0.00207 -0.00002 -0.00029 -0.00117 -0.00007 112 4XX 0.00007 0.00001 0.00001 0.00018 0.00000 113 4YY -0.00007 -0.00002 0.00000 -0.00016 0.00000 114 4ZZ 0.00003 0.00005 -0.00001 0.00009 0.00000 115 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 116 4XZ 0.00012 0.00004 0.00001 0.00024 0.00000 117 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 118 14 H 1S 0.00005 0.00008 0.00003 0.00007 0.00000 119 2S 0.00103 0.00083 0.00035 0.00211 0.00000 120 15 H 1S -0.00030 -0.00006 -0.00003 -0.00078 0.00000 121 2S -0.00198 -0.00055 -0.00005 -0.00034 0.00002 122 16 C 1S 0.00001 -0.00001 0.00001 0.00005 0.00000 123 2S -0.00031 0.00016 -0.00026 -0.00121 0.00000 124 2PX -0.00002 0.00009 -0.00022 -0.00048 0.00000 125 2PY -0.00023 -0.00032 0.00006 0.00009 0.00000 126 2PZ -0.00110 0.00006 -0.00095 -0.00204 0.00000 127 3S -0.00272 0.00112 -0.00154 -0.00716 -0.00001 128 3PX -0.00011 0.00001 -0.00019 -0.00062 0.00000 129 3PY -0.00155 -0.00146 0.00000 0.00147 -0.00003 130 3PZ -0.00378 0.00017 -0.00244 -0.00416 0.00000 131 4XX 0.00003 0.00000 0.00002 0.00011 0.00000 132 4YY 0.00002 0.00001 0.00003 -0.00006 0.00000 133 4ZZ -0.00005 0.00000 -0.00007 -0.00002 0.00000 134 4XY -0.00001 -0.00001 0.00001 0.00001 0.00000 135 4XZ 0.00000 -0.00001 0.00001 0.00005 0.00000 136 4YZ 0.00000 0.00000 0.00001 0.00003 0.00000 137 17 H 1S 0.00001 -0.00001 0.00001 0.00003 0.00000 138 2S 0.00012 -0.00032 0.00025 0.00075 0.00000 139 18 H 1S 0.00006 0.00002 -0.00001 0.00001 0.00000 140 2S 0.00060 0.00004 -0.00010 0.00138 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00003 0.00008 0.00001 0.00000 0.00000 144 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 146 3S 0.00009 0.00053 0.00006 -0.00004 0.00000 147 3PX 0.00050 0.00131 0.00016 0.00000 0.00000 148 3PY -0.00007 -0.00011 -0.00001 -0.00001 0.00000 149 3PZ -0.00008 -0.00013 -0.00001 0.00011 0.00000 150 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 151 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00003 0.00010 0.00002 -0.00002 0.00000 162 3PX 0.00011 0.00029 0.00007 -0.00004 0.00000 163 3PY 0.00006 0.00015 0.00001 0.00001 0.00000 164 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00002 -0.00003 0.00001 0.00000 0.00000 177 3PX -0.00001 -0.00001 0.00002 0.00001 0.00000 178 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 179 3PZ -0.00002 -0.00005 0.00000 -0.00001 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00004 -0.00006 0.00000 -0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00088 57 4ZZ 0.00000 0.00081 58 4XY 0.00000 0.00000 0.00146 59 4XZ 0.00000 0.00000 0.00000 0.00054 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 61 5 H 1S 0.00002 0.00000 0.00007 0.00000 0.00002 62 2S -0.00018 0.00013 0.00031 0.00000 0.00008 63 6 H 1S -0.00054 -0.00053 0.00309 0.00102 0.00080 64 2S -0.00079 -0.00010 0.00068 0.00016 0.00017 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00002 -0.00001 -0.00005 0.00000 0.00000 71 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 72 3PY 0.00003 0.00000 0.00001 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00001 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX -0.00001 -0.00001 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S -0.00006 0.00002 0.00000 0.00000 0.00000 88 3PX -0.00011 -0.00010 0.00000 0.00001 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00005 -0.00001 -0.00002 0.00000 99 11 H 1S 0.00006 0.00000 0.00004 -0.00001 0.00001 100 2S 0.00069 -0.00007 0.00013 -0.00005 0.00003 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00000 0.00001 0.00000 105 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00006 0.00000 0.00007 0.00000 108 3S -0.00007 0.00019 0.00000 0.00006 0.00001 109 3PX -0.00002 0.00012 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 -0.00003 0.00000 0.00002 111 3PZ -0.00009 0.00043 -0.00001 0.00020 0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00001 -0.00002 0.00000 -0.00001 -0.00001 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 0.00002 0.00000 -0.00001 -0.00003 128 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 129 3PY 0.00003 -0.00001 0.00000 -0.00002 0.00002 130 3PZ -0.00002 0.00002 -0.00002 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.21538 62 2S 0.11173 0.15412 63 6 H 1S -0.00001 -0.00081 0.21538 64 2S -0.00081 -0.00496 0.11173 0.15412 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 2.05238 66 2S 0.00000 0.00009 0.00000 0.00000 -0.01288 67 2PX 0.00000 0.00030 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 69 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 70 3S 0.00008 0.00122 0.00000 -0.00015 -0.03565 71 3PX 0.00003 0.00058 0.00001 0.00010 0.00000 72 3PY 0.00001 0.00014 0.00000 0.00004 0.00000 73 3PZ -0.00002 -0.00018 0.00000 0.00001 0.00000 74 4XX 0.00000 -0.00003 0.00000 0.00000 -0.00108 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00115 76 4ZZ 0.00000 0.00001 0.00000 0.00000 -0.00131 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00001 0.00000 0.00000 -0.00188 81 2S 0.00002 0.00030 0.00000 0.00001 -0.00117 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00009 -0.00015 84 2PX 0.00000 0.00000 0.00000 0.00030 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00002 -0.00107 86 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 87 3S 0.00000 -0.00015 0.00008 0.00122 0.00065 88 3PX 0.00001 0.00010 0.00003 0.00058 0.00000 89 3PY 0.00000 0.00004 0.00001 0.00014 -0.00047 90 3PZ 0.00000 0.00001 -0.00002 -0.00018 0.00000 91 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 -0.00012 93 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 98 2S 0.00000 0.00001 0.00002 0.00030 0.00014 99 11 H 1S 0.00000 0.00000 -0.00001 -0.00087 0.00000 100 2S 0.00000 -0.00013 -0.00074 -0.00427 0.00000 101 12 H 1S -0.00001 -0.00087 0.00000 0.00000 0.00000 102 2S -0.00074 -0.00427 0.00000 -0.00013 0.00014 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00007 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00008 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 107 2PZ 0.00000 -0.00001 0.00000 0.00029 0.00000 108 3S 0.00000 -0.00002 0.00005 0.00076 0.00001 109 3PX 0.00000 -0.00004 -0.00005 0.00000 0.00000 110 3PY 0.00000 0.00002 0.00001 0.00016 0.00000 111 3PZ 0.00000 -0.00012 0.00017 0.00195 0.00002 112 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00002 0.00000 -0.00018 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00002 0.00000 121 2S 0.00000 0.00000 0.00003 0.00045 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00007 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00029 0.00000 -0.00001 0.00000 127 3S 0.00005 0.00076 0.00000 -0.00002 0.00002 128 3PX -0.00005 0.00000 0.00000 -0.00004 0.00005 129 3PY 0.00001 0.00015 0.00000 0.00002 0.00000 130 3PZ 0.00017 0.00195 0.00000 -0.00012 0.00009 131 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00018 0.00000 0.00002 0.00001 139 18 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 140 2S 0.00003 0.00045 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 -0.00001 -0.00001 147 3PX 0.00000 0.00000 0.00000 -0.00004 0.00002 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00008 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 158 2PX 0.00000 0.00000 0.00000 0.00000 -0.00022 159 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 160 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 161 3S 0.00000 -0.00001 0.00000 0.00000 0.00084 162 3PX 0.00000 -0.00004 0.00000 0.00000 -0.00232 163 3PY 0.00000 0.00000 0.00000 0.00000 -0.00045 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00034 165 4XX 0.00000 0.00000 0.00000 0.00000 -0.00015 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 -0.00006 169 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 170 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00008 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00022 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.32845 67 2PX 0.00000 0.33721 68 2PY 0.00000 0.00000 0.40986 69 2PZ 0.00000 0.00000 0.00000 0.41110 70 3S 0.23200 0.00000 0.00000 0.00000 0.33641 71 3PX 0.00000 0.05926 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.09448 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.08799 0.00000 74 4XX -0.00526 0.00000 0.00000 0.00000 -0.00727 75 4YY -0.00445 0.00000 0.00000 0.00000 -0.00229 76 4ZZ -0.00082 0.00000 0.00000 0.00000 0.00188 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.03136 -0.00004 0.01479 0.08603 0.04160 81 2S 0.01371 -0.00013 0.00934 0.05350 0.02400 82 9 C 1S -0.00015 0.00000 -0.00107 0.00000 0.00065 83 2S 0.00383 0.00000 0.02318 0.00000 0.00393 84 2PX 0.00000 0.00168 0.00000 0.00000 0.00000 85 2PY 0.02318 0.00000 0.08377 0.00000 0.02972 86 2PZ 0.00000 0.00000 0.00000 0.00045 0.00000 87 3S 0.00393 0.00000 0.02972 0.00000 -0.01844 88 3PX 0.00000 0.00264 0.00000 0.00000 0.00000 89 3PY 0.01326 0.00000 0.03162 0.00000 0.00659 90 3PZ 0.00000 0.00000 0.00000 0.00312 0.00000 91 4XX -0.00031 0.00000 -0.00104 0.00000 -0.00121 92 4YY 0.00294 0.00000 0.00392 0.00000 0.00448 93 4ZZ -0.00027 0.00000 -0.00070 0.00000 -0.00157 94 4XY 0.00000 0.00074 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00112 0.00000 97 10 H 1S -0.00012 0.00000 -0.00035 -0.00011 -0.00323 98 2S -0.00213 0.00001 -0.00507 -0.00152 -0.01203 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00009 100 2S 0.00007 0.00002 0.00035 0.00002 0.00160 101 12 H 1S -0.00011 -0.00021 -0.00026 -0.00003 -0.00299 102 2S -0.00200 -0.00249 -0.00462 -0.00064 -0.01125 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00042 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00011 106 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00009 107 2PZ -0.00001 -0.00001 -0.00001 -0.00001 -0.00122 108 3S -0.00038 -0.00029 -0.00028 -0.00036 -0.00483 109 3PX -0.00005 0.00000 0.00000 -0.00009 0.00014 110 3PY -0.00004 -0.00012 0.00005 -0.00031 -0.00036 111 3PZ -0.00028 -0.00023 -0.00039 -0.00012 -0.00484 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00003 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 114 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00004 115 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 116 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00007 119 2S 0.00007 0.00001 0.00000 0.00008 0.00150 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00012 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00004 123 2S -0.00003 -0.00004 0.00000 -0.00013 -0.00036 124 2PX -0.00004 -0.00002 0.00000 -0.00008 -0.00095 125 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 126 2PZ -0.00013 -0.00019 0.00000 -0.00035 -0.00017 127 3S -0.00047 -0.00065 0.00000 -0.00211 0.00093 128 3PX -0.00040 -0.00004 0.00000 0.00028 -0.00216 129 3PY 0.00000 0.00000 0.00018 0.00000 0.00000 130 3PZ -0.00174 -0.00177 0.00000 -0.00448 0.00046 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00007 133 4ZZ 0.00001 0.00002 0.00000 0.00003 0.00013 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00001 0.00002 0.00000 0.00005 0.00011 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00044 138 2S -0.00032 -0.00003 -0.00004 -0.00110 -0.00287 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 140 2S 0.00010 0.00015 0.00001 0.00023 0.00092 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00009 142 2S -0.00001 -0.00003 -0.00003 -0.00001 0.00146 143 2PX -0.00002 0.00002 -0.00012 0.00000 -0.00038 144 2PY -0.00008 -0.00007 -0.00024 -0.00001 -0.00317 145 2PZ 0.00000 0.00000 -0.00004 0.00000 -0.00009 146 3S -0.00031 -0.00072 0.00113 -0.00045 0.00872 147 3PX -0.00058 0.00017 -0.00194 -0.00009 -0.00187 148 3PY -0.00244 -0.00113 -0.00399 -0.00031 -0.01433 149 3PZ -0.00008 0.00008 -0.00067 -0.00009 -0.00047 150 4XX 0.00000 0.00000 -0.00003 0.00000 0.00002 151 4YY -0.00001 -0.00001 -0.00005 0.00000 -0.00042 152 4ZZ 0.00000 0.00000 -0.00001 0.00000 -0.00005 153 4XY 0.00001 0.00001 0.00009 0.00000 -0.00001 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00001 0.00002 0.00000 0.00001 156 20 O 1S -0.00004 -0.00050 -0.00003 -0.00013 0.00147 157 2S 0.00071 0.00951 0.00083 0.00248 -0.02194 158 2PX 0.01197 0.03578 0.00495 0.01074 0.00932 159 2PY 0.00128 0.00482 -0.00024 0.00093 0.00235 160 2PZ 0.00225 0.00952 0.00073 -0.00026 -0.00024 161 3S -0.00725 0.01394 -0.00199 0.00462 -0.07267 162 3PX 0.02360 0.03345 0.00692 0.01186 0.01574 163 3PY 0.00404 0.00872 -0.00310 0.00188 0.00620 164 3PZ 0.00391 0.00962 0.00100 -0.00449 -0.00248 165 4XX 0.00219 0.00034 0.00087 0.00121 0.00259 166 4YY -0.00001 0.00048 0.00000 0.00009 0.00056 167 4ZZ -0.00019 -0.00036 0.00016 -0.00005 0.00020 168 4XY 0.00068 0.00142 0.00043 0.00047 0.00029 169 4XZ 0.00073 0.00072 0.00012 0.00013 0.00018 170 4YZ 0.00011 0.00036 0.00013 -0.00001 0.00002 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00006 172 2S -0.00010 -0.00023 -0.00018 -0.00009 -0.00079 173 2PX -0.00035 -0.00058 -0.00018 -0.00028 -0.00310 174 2PY -0.00003 -0.00038 0.00001 -0.00018 0.00049 175 2PZ -0.00012 -0.00031 -0.00012 -0.00002 -0.00109 176 3S -0.00085 -0.00195 -0.00146 -0.00091 -0.00031 177 3PX -0.00252 -0.00142 -0.00119 -0.00137 -0.00578 178 3PY -0.00026 -0.00219 0.00000 -0.00118 0.00063 179 3PZ -0.00085 -0.00183 -0.00068 0.00002 -0.00226 180 4XX 0.00004 0.00016 -0.00001 0.00008 0.00032 181 4YY -0.00001 -0.00007 0.00000 -0.00002 -0.00017 182 4ZZ 0.00001 0.00003 -0.00001 0.00000 -0.00001 183 4XY 0.00001 0.00004 0.00000 0.00001 0.00004 184 4XZ 0.00000 0.00005 0.00000 0.00001 -0.00008 185 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 187 2S 0.00003 0.00003 0.00003 0.00023 -0.00018 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00013 189 2S 0.00014 0.00056 0.00001 0.00006 0.00115 71 72 73 74 75 71 3PX 0.05442 72 3PY 0.00000 0.08234 73 3PZ 0.00000 0.00000 0.06707 74 4XX 0.00000 0.00000 0.00000 0.00336 75 4YY 0.00000 0.00000 0.00000 -0.00031 0.00183 76 4ZZ 0.00000 0.00000 0.00000 -0.00046 -0.00012 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00016 0.00688 0.04363 -0.00151 -0.00092 81 2S 0.00009 0.00670 0.03916 -0.00414 -0.00151 82 9 C 1S 0.00000 -0.00047 0.00000 0.00000 -0.00012 83 2S 0.00000 0.01326 0.00000 -0.00031 0.00294 84 2PX 0.00264 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.03162 0.00000 -0.00104 0.00392 86 2PZ 0.00000 0.00000 0.00312 0.00000 0.00000 87 3S 0.00000 0.00659 0.00000 -0.00121 0.00448 88 3PX 0.00247 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00971 0.00000 -0.00223 0.00300 90 3PZ 0.00000 0.00000 0.00520 0.00000 0.00000 91 4XX 0.00000 -0.00223 0.00000 0.00001 -0.00003 92 4YY 0.00000 0.00300 0.00000 -0.00003 0.00002 93 4ZZ 0.00000 -0.00148 0.00000 0.00000 -0.00003 94 4XY 0.00037 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00054 0.00000 0.00000 97 10 H 1S 0.00000 -0.00290 -0.00031 0.00000 0.00001 98 2S 0.00004 -0.00790 -0.00144 0.00025 -0.00025 99 11 H 1S 0.00000 0.00023 0.00000 0.00000 0.00000 100 2S 0.00001 0.00306 0.00006 0.00000 0.00001 101 12 H 1S -0.00212 -0.00011 -0.00057 0.00000 0.00005 102 2S -0.00504 -0.00320 -0.00202 -0.00021 0.00077 103 13 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 104 2S -0.00001 -0.00008 -0.00040 0.00000 0.00000 105 2PX 0.00002 -0.00018 0.00011 0.00000 0.00000 106 2PY -0.00022 0.00003 0.00003 0.00000 0.00000 107 2PZ -0.00004 -0.00052 -0.00075 0.00000 0.00000 108 3S -0.00048 -0.00144 -0.00193 0.00001 0.00000 109 3PX -0.00007 -0.00039 0.00011 0.00000 0.00000 110 3PY -0.00069 -0.00008 -0.00021 -0.00002 0.00003 111 3PZ -0.00011 -0.00140 -0.00141 0.00004 -0.00004 112 4XX 0.00001 0.00001 0.00003 0.00000 0.00000 113 4YY -0.00001 0.00003 0.00000 0.00000 0.00000 114 4ZZ 0.00001 -0.00005 -0.00001 0.00000 0.00000 115 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 116 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 117 4YZ -0.00001 0.00000 0.00001 0.00000 0.00000 118 14 H 1S 0.00001 -0.00004 0.00006 0.00000 0.00000 119 2S 0.00005 -0.00011 0.00083 0.00000 0.00000 120 15 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 121 2S -0.00009 0.00012 0.00004 0.00000 0.00000 122 16 C 1S 0.00004 0.00000 0.00013 0.00000 0.00000 123 2S -0.00067 0.00000 -0.00092 0.00000 0.00000 124 2PX -0.00014 0.00000 -0.00089 0.00000 0.00000 125 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 126 2PZ -0.00257 0.00000 -0.00008 -0.00001 0.00000 127 3S -0.00126 0.00000 -0.00280 -0.00005 -0.00010 128 3PX 0.00039 0.00000 -0.00044 0.00002 -0.00002 129 3PY 0.00000 0.00076 0.00000 0.00000 0.00000 130 3PZ -0.00288 0.00000 -0.00161 -0.00048 -0.00011 131 4XX 0.00004 0.00000 -0.00003 0.00000 0.00000 132 4YY -0.00003 0.00000 -0.00008 0.00000 0.00000 133 4ZZ 0.00005 0.00000 0.00020 0.00000 0.00000 134 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 135 4XZ 0.00003 0.00000 0.00018 0.00000 0.00000 136 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 137 17 H 1S -0.00004 -0.00005 -0.00084 0.00000 0.00000 138 2S -0.00003 -0.00005 -0.00410 -0.00003 0.00002 139 18 H 1S 0.00014 0.00002 0.00006 0.00000 0.00000 140 2S 0.00151 0.00019 0.00115 0.00000 0.00000 141 19 O 1S 0.00003 -0.00010 -0.00001 0.00000 0.00000 142 2S -0.00034 0.00109 0.00012 0.00000 0.00000 143 2PX 0.00013 -0.00128 0.00027 0.00000 0.00000 144 2PY 0.00077 -0.00423 0.00020 0.00000 0.00001 145 2PZ 0.00014 -0.00041 0.00007 0.00000 0.00000 146 3S -0.00298 0.01037 -0.00055 -0.00007 0.00008 147 3PX 0.00019 -0.00378 0.00075 0.00000 0.00002 148 3PY 0.00220 -0.01189 0.00056 -0.00011 0.00013 149 3PZ 0.00053 -0.00151 0.00032 0.00002 0.00001 150 4XX 0.00003 -0.00026 0.00005 0.00000 0.00000 151 4YY 0.00008 -0.00055 0.00004 0.00000 0.00000 152 4ZZ 0.00001 -0.00015 -0.00001 0.00000 0.00000 153 4XY 0.00002 0.00007 0.00003 0.00000 0.00001 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00002 0.00004 0.00001 0.00000 0.00000 156 20 O 1S 0.00015 -0.00014 0.00029 -0.00009 0.00000 157 2S -0.00333 0.00169 -0.00346 0.00220 -0.00010 158 2PX 0.00267 0.00105 0.00505 0.00078 -0.00049 159 2PY 0.00038 0.00443 0.00033 0.00101 0.00014 160 2PZ 0.01052 0.00037 0.00097 0.00336 -0.00012 161 3S -0.01066 0.00050 -0.00774 0.00413 0.00024 162 3PX 0.00079 0.00149 0.00683 0.00027 -0.00193 163 3PY 0.00118 0.00980 0.00074 0.00164 -0.00035 164 3PZ 0.01738 0.00067 0.00199 0.00501 -0.00052 165 4XX -0.00030 0.00040 0.00069 -0.00002 -0.00006 166 4YY 0.00049 -0.00013 0.00019 0.00010 -0.00003 167 4ZZ 0.00031 0.00018 -0.00030 -0.00011 0.00000 168 4XY 0.00004 0.00044 0.00008 0.00003 0.00001 169 4XZ 0.00005 0.00002 0.00028 0.00008 -0.00002 170 4YZ 0.00014 0.00007 0.00002 0.00009 0.00000 171 21 C 1S 0.00010 0.00008 0.00003 0.00000 0.00000 172 2S -0.00101 -0.00132 -0.00001 0.00000 -0.00001 173 2PX -0.00169 -0.00049 -0.00113 0.00006 -0.00002 174 2PY -0.00245 -0.00059 -0.00060 -0.00002 0.00000 175 2PZ -0.00198 -0.00024 0.00005 0.00002 -0.00001 176 3S -0.00131 -0.00330 -0.00036 -0.00017 -0.00014 177 3PX -0.00170 -0.00122 -0.00135 0.00001 -0.00021 178 3PY -0.00281 -0.00003 -0.00092 -0.00032 0.00002 179 3PZ -0.00045 -0.00087 0.00000 0.00027 -0.00009 180 4XX 0.00016 0.00000 0.00046 0.00000 0.00000 181 4YY -0.00069 0.00007 -0.00018 0.00000 0.00000 182 4ZZ 0.00071 -0.00007 -0.00007 0.00001 0.00000 183 4XY -0.00012 -0.00005 -0.00001 0.00000 0.00000 184 4XZ 0.00006 0.00001 0.00000 0.00001 0.00000 185 4YZ 0.00000 -0.00002 -0.00001 0.00001 0.00000 186 22 H 1S 0.00046 -0.00006 -0.00019 0.00000 0.00000 187 2S 0.00315 -0.00017 -0.00128 0.00010 0.00001 188 23 H 1S 0.00007 -0.00002 0.00009 0.00000 0.00000 189 2S -0.00005 0.00013 0.00058 -0.00005 0.00000 76 77 78 79 80 76 4ZZ 0.00221 77 4XY 0.00000 0.00129 78 4XZ 0.00000 0.00000 0.00187 79 4YZ 0.00000 0.00000 0.00000 0.00104 80 8 H 1S 0.00637 0.00001 0.00001 0.00214 0.22184 81 2S 0.00674 0.00000 0.00001 0.00042 0.11517 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00027 0.00000 0.00000 0.00000 -0.00012 84 2PX 0.00000 0.00074 0.00000 0.00000 0.00000 85 2PY -0.00070 0.00000 0.00000 0.00000 -0.00035 86 2PZ 0.00000 0.00000 0.00000 0.00112 -0.00011 87 3S -0.00157 0.00000 0.00000 0.00000 -0.00323 88 3PX 0.00000 0.00037 0.00000 0.00000 0.00000 89 3PY -0.00148 0.00000 0.00000 0.00000 -0.00290 90 3PZ 0.00000 0.00000 0.00000 0.00054 -0.00031 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY -0.00003 0.00000 0.00000 0.00000 0.00001 93 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00006 97 10 H 1S 0.00000 0.00000 0.00000 0.00006 -0.00002 98 2S 0.00008 0.00000 0.00000 0.00028 -0.00109 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S -0.00001 0.00004 0.00000 0.00002 -0.00001 102 2S -0.00024 0.00010 -0.00004 0.00007 -0.00072 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00002 0.00000 -0.00002 -0.00001 0.00000 109 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 110 3PY -0.00002 0.00000 -0.00001 0.00001 0.00000 111 3PZ 0.00001 -0.00001 -0.00002 -0.00003 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 0.00001 0.00000 0.00000 124 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00008 0.00000 0.00004 0.00000 0.00000 127 3S 0.00032 0.00000 0.00001 0.00000 0.00007 128 3PX 0.00001 0.00000 0.00000 0.00000 -0.00002 129 3PY 0.00000 -0.00001 0.00000 -0.00001 0.00001 130 3PZ 0.00100 0.00000 0.00001 0.00000 0.00030 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00005 0.00000 -0.00001 0.00000 0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00002 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00005 -0.00005 -0.00001 0.00000 0.00002 147 3PX 0.00003 0.00010 0.00000 0.00003 0.00002 148 3PY 0.00004 0.00011 -0.00001 0.00002 0.00004 149 3PZ -0.00001 0.00001 0.00001 -0.00002 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00001 -0.00003 -0.00005 -0.00001 0.00000 157 2S -0.00020 0.00070 0.00100 0.00015 -0.00007 158 2PX 0.00021 0.00088 0.00342 0.00032 0.00000 159 2PY 0.00000 0.00058 0.00034 0.00013 0.00000 160 2PZ 0.00008 0.00031 -0.00006 0.00000 -0.00026 161 3S -0.00130 0.00098 0.00102 0.00025 -0.00277 162 3PX 0.00141 0.00032 0.00170 0.00018 0.00091 163 3PY -0.00006 0.00123 0.00027 0.00026 -0.00001 164 3PZ -0.00108 0.00014 0.00093 0.00004 -0.00536 165 4XX 0.00002 0.00004 0.00007 0.00002 0.00002 166 4YY 0.00000 0.00003 0.00001 0.00001 0.00000 167 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00009 168 4XY -0.00002 -0.00002 0.00013 -0.00001 0.00000 169 4XZ 0.00000 0.00003 0.00000 0.00000 0.00009 170 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00003 0.00000 0.00001 0.00000 173 2PX 0.00003 0.00006 0.00003 0.00002 0.00000 174 2PY 0.00002 0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00001 0.00004 0.00001 0.00000 0.00000 176 3S 0.00021 0.00010 -0.00007 0.00003 0.00017 177 3PX 0.00035 0.00009 0.00006 0.00004 0.00019 178 3PY 0.00018 -0.00004 -0.00004 -0.00002 0.00023 179 3PZ -0.00005 0.00006 -0.00002 0.00000 -0.00002 180 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00013 -0.00001 -0.00008 0.00000 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 0.00000 0.00002 0.00000 0.00000 81 82 83 84 85 81 2S 0.16283 82 9 C 1S 0.00014 2.05238 83 2S -0.00213 -0.01288 0.32845 84 2PX 0.00001 0.00000 0.00000 0.33721 85 2PY -0.00507 0.00000 0.00000 0.00000 0.40986 86 2PZ -0.00153 0.00000 0.00000 0.00000 0.00000 87 3S -0.01203 -0.03565 0.23200 0.00000 0.00000 88 3PX 0.00004 0.00000 0.00000 0.05926 0.00000 89 3PY -0.00790 0.00000 0.00000 0.00000 0.09448 90 3PZ -0.00144 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00025 -0.00108 -0.00526 0.00000 0.00000 92 4YY -0.00025 -0.00115 -0.00445 0.00000 0.00000 93 4ZZ 0.00008 -0.00131 -0.00082 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00028 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00109 -0.00188 0.03136 -0.00004 0.01479 98 2S -0.00382 -0.00117 0.01371 -0.00013 0.00934 99 11 H 1S 0.00000 0.00000 -0.00011 -0.00021 -0.00026 100 2S -0.00016 0.00014 -0.00200 -0.00249 -0.00462 101 12 H 1S -0.00067 0.00000 0.00000 0.00000 0.00000 102 2S -0.00360 0.00000 0.00007 0.00002 0.00035 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00003 -0.00004 0.00000 105 2PX 0.00000 0.00000 -0.00004 -0.00002 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 107 2PZ 0.00000 0.00000 -0.00013 -0.00019 0.00000 108 3S 0.00013 0.00002 -0.00047 -0.00065 0.00000 109 3PX 0.00002 0.00005 -0.00040 -0.00004 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00018 111 3PZ -0.00004 0.00009 -0.00174 -0.00177 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00001 0.00002 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00001 0.00002 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00004 0.00001 -0.00032 -0.00003 -0.00004 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00001 0.00000 0.00010 0.00015 0.00001 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00008 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00037 0.00000 -0.00001 -0.00001 -0.00001 127 3S 0.00128 0.00001 -0.00038 -0.00029 -0.00028 128 3PX -0.00003 0.00000 -0.00005 0.00000 0.00000 129 3PY 0.00007 0.00000 -0.00004 -0.00012 0.00005 130 3PZ 0.00399 0.00002 -0.00028 -0.00023 -0.00039 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 -0.00001 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00024 0.00000 0.00007 0.00001 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00015 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 -0.00004 -0.00050 -0.00003 142 2S 0.00004 -0.00001 0.00071 0.00951 0.00083 143 2PX 0.00008 -0.00022 0.01197 0.03578 0.00495 144 2PY 0.00015 -0.00002 0.00128 0.00482 -0.00024 145 2PZ -0.00002 -0.00004 0.00225 0.00952 0.00073 146 3S 0.00061 0.00084 -0.00725 0.01394 -0.00199 147 3PX 0.00058 -0.00232 0.02360 0.03345 0.00692 148 3PY 0.00133 -0.00045 0.00404 0.00872 -0.00310 149 3PZ -0.00013 -0.00034 0.00391 0.00962 0.00100 150 4XX 0.00001 -0.00015 0.00219 0.00034 0.00087 151 4YY 0.00002 0.00000 -0.00001 0.00048 0.00000 152 4ZZ -0.00002 0.00000 -0.00019 -0.00036 0.00016 153 4XY 0.00000 -0.00006 0.00068 0.00142 0.00043 154 4XZ -0.00001 -0.00007 0.00073 0.00072 0.00012 155 4YZ -0.00001 -0.00001 0.00011 0.00036 0.00013 156 20 O 1S 0.00014 0.00000 0.00000 0.00000 0.00000 157 2S -0.00204 0.00000 -0.00001 -0.00003 -0.00003 158 2PX 0.00031 0.00000 -0.00002 0.00002 -0.00012 159 2PY -0.00001 0.00000 -0.00008 -0.00007 -0.00024 160 2PZ -0.00569 0.00000 0.00000 0.00000 -0.00004 161 3S -0.01117 -0.00001 -0.00031 -0.00072 0.00113 162 3PX 0.00433 0.00002 -0.00058 0.00017 -0.00194 163 3PY 0.00001 0.00008 -0.00244 -0.00113 -0.00399 164 3PZ -0.02174 0.00000 -0.00008 0.00008 -0.00067 165 4XX -0.00002 0.00000 0.00000 0.00000 -0.00003 166 4YY 0.00002 0.00000 -0.00001 -0.00001 -0.00005 167 4ZZ 0.00063 0.00000 0.00000 0.00000 -0.00001 168 4XY 0.00000 0.00000 0.00001 0.00001 0.00009 169 4XZ 0.00011 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00001 0.00000 0.00000 0.00001 0.00002 171 21 C 1S -0.00001 0.00000 0.00000 0.00000 0.00000 172 2S 0.00023 0.00000 -0.00010 -0.00023 -0.00018 173 2PX 0.00023 0.00000 -0.00035 -0.00058 -0.00018 174 2PY 0.00019 0.00000 -0.00003 -0.00038 0.00001 175 2PZ 0.00030 0.00000 -0.00012 -0.00031 -0.00012 176 3S 0.00154 0.00008 -0.00085 -0.00195 -0.00146 177 3PX 0.00146 0.00022 -0.00252 -0.00142 -0.00119 178 3PY 0.00136 0.00002 -0.00026 -0.00219 0.00000 179 3PZ -0.00014 0.00007 -0.00085 -0.00183 -0.00068 180 4XX 0.00001 0.00000 0.00004 0.00016 -0.00001 181 4YY 0.00002 0.00000 -0.00001 -0.00007 0.00000 182 4ZZ -0.00006 0.00000 0.00001 0.00003 -0.00001 183 4XY 0.00001 0.00000 0.00001 0.00004 0.00000 184 4XZ -0.00001 0.00000 0.00000 0.00005 0.00000 185 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 187 2S -0.00058 0.00000 0.00003 0.00003 0.00003 188 23 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 189 2S 0.00024 0.00000 0.00014 0.00056 0.00001 86 87 88 89 90 86 2PZ 0.41110 87 3S 0.00000 0.33641 88 3PX 0.00000 0.00000 0.05442 89 3PY 0.00000 0.00000 0.00000 0.08234 90 3PZ 0.08799 0.00000 0.00000 0.00000 0.06708 91 4XX 0.00000 -0.00727 0.00000 0.00000 0.00000 92 4YY 0.00000 -0.00229 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00188 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.08603 0.04160 0.00016 0.00688 0.04363 98 2S 0.05350 0.02400 0.00009 0.00670 0.03916 99 11 H 1S -0.00003 -0.00299 -0.00212 -0.00011 -0.00057 100 2S -0.00064 -0.01125 -0.00504 -0.00320 -0.00202 101 12 H 1S 0.00000 0.00009 0.00000 0.00023 0.00000 102 2S 0.00002 0.00160 0.00001 0.00306 0.00006 103 13 C 1S 0.00000 0.00004 0.00004 0.00000 0.00013 104 2S -0.00013 -0.00036 -0.00067 0.00000 -0.00092 105 2PX -0.00008 -0.00095 -0.00014 0.00000 -0.00089 106 2PY 0.00000 0.00000 0.00000 0.00006 0.00000 107 2PZ -0.00035 -0.00017 -0.00257 0.00000 -0.00008 108 3S -0.00211 0.00093 -0.00126 0.00000 -0.00280 109 3PX 0.00028 -0.00216 0.00039 0.00000 -0.00044 110 3PY 0.00000 0.00000 0.00000 0.00076 0.00000 111 3PZ -0.00448 0.00046 -0.00288 0.00000 -0.00161 112 4XX 0.00000 0.00002 0.00004 0.00000 -0.00003 113 4YY 0.00000 -0.00007 -0.00003 0.00000 -0.00008 114 4ZZ 0.00003 0.00013 0.00005 0.00000 0.00020 115 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 116 4XZ 0.00005 0.00011 0.00003 0.00000 0.00018 117 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 118 14 H 1S -0.00001 -0.00044 -0.00004 -0.00005 -0.00084 119 2S -0.00110 -0.00287 -0.00003 -0.00005 -0.00410 120 15 H 1S 0.00000 0.00005 0.00014 0.00002 0.00006 121 2S 0.00023 0.00092 0.00151 0.00019 0.00115 122 16 C 1S 0.00000 0.00001 0.00000 0.00000 0.00001 123 2S 0.00000 -0.00042 -0.00001 -0.00008 -0.00040 124 2PX 0.00000 0.00011 0.00002 -0.00018 0.00011 125 2PY -0.00001 -0.00009 -0.00022 0.00003 0.00003 126 2PZ -0.00001 -0.00122 -0.00004 -0.00052 -0.00075 127 3S -0.00036 -0.00483 -0.00048 -0.00144 -0.00193 128 3PX -0.00009 0.00014 -0.00007 -0.00039 0.00011 129 3PY -0.00031 -0.00036 -0.00069 -0.00008 -0.00021 130 3PZ -0.00012 -0.00484 -0.00011 -0.00140 -0.00141 131 4XX 0.00000 0.00003 0.00001 0.00001 0.00003 132 4YY 0.00000 0.00001 -0.00001 0.00003 0.00000 133 4ZZ 0.00000 -0.00004 0.00001 -0.00005 -0.00001 134 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00001 135 4XZ 0.00000 -0.00001 0.00000 0.00001 0.00000 136 4YZ 0.00000 0.00001 -0.00001 0.00000 0.00001 137 17 H 1S 0.00000 0.00007 0.00001 -0.00004 0.00006 138 2S 0.00008 0.00150 0.00005 -0.00011 0.00083 139 18 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 140 2S 0.00000 0.00012 -0.00009 0.00012 0.00004 141 19 O 1S -0.00013 0.00147 0.00015 -0.00014 0.00029 142 2S 0.00248 -0.02194 -0.00333 0.00169 -0.00346 143 2PX 0.01074 0.00932 0.00267 0.00105 0.00505 144 2PY 0.00093 0.00235 0.00038 0.00443 0.00033 145 2PZ -0.00026 -0.00024 0.01052 0.00037 0.00097 146 3S 0.00462 -0.07267 -0.01066 0.00050 -0.00774 147 3PX 0.01186 0.01574 0.00079 0.00149 0.00683 148 3PY 0.00188 0.00620 0.00118 0.00980 0.00074 149 3PZ -0.00449 -0.00248 0.01738 0.00067 0.00199 150 4XX 0.00121 0.00259 -0.00030 0.00040 0.00069 151 4YY 0.00009 0.00056 0.00049 -0.00013 0.00019 152 4ZZ -0.00005 0.00020 0.00031 0.00018 -0.00030 153 4XY 0.00047 0.00029 0.00004 0.00044 0.00008 154 4XZ 0.00013 0.00018 0.00005 0.00002 0.00028 155 4YZ -0.00001 0.00002 0.00014 0.00007 0.00002 156 20 O 1S 0.00000 -0.00009 0.00003 -0.00010 -0.00001 157 2S -0.00001 0.00146 -0.00034 0.00109 0.00012 158 2PX 0.00000 -0.00038 0.00013 -0.00128 0.00027 159 2PY -0.00001 -0.00317 0.00077 -0.00423 0.00020 160 2PZ 0.00000 -0.00009 0.00014 -0.00041 0.00007 161 3S -0.00045 0.00872 -0.00298 0.01037 -0.00055 162 3PX -0.00009 -0.00187 0.00019 -0.00378 0.00075 163 3PY -0.00031 -0.01433 0.00220 -0.01189 0.00056 164 3PZ -0.00009 -0.00047 0.00053 -0.00151 0.00032 165 4XX 0.00000 0.00002 0.00003 -0.00026 0.00005 166 4YY 0.00000 -0.00042 0.00008 -0.00055 0.00004 167 4ZZ 0.00000 -0.00005 0.00001 -0.00015 -0.00001 168 4XY 0.00000 -0.00001 0.00002 0.00007 0.00003 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00001 0.00002 0.00004 0.00001 171 21 C 1S 0.00000 0.00006 0.00010 0.00008 0.00003 172 2S -0.00009 -0.00079 -0.00101 -0.00132 -0.00001 173 2PX -0.00028 -0.00310 -0.00169 -0.00049 -0.00113 174 2PY -0.00018 0.00049 -0.00245 -0.00059 -0.00060 175 2PZ -0.00002 -0.00109 -0.00198 -0.00024 0.00005 176 3S -0.00091 -0.00031 -0.00131 -0.00330 -0.00036 177 3PX -0.00137 -0.00578 -0.00170 -0.00122 -0.00135 178 3PY -0.00118 0.00063 -0.00281 -0.00003 -0.00092 179 3PZ 0.00002 -0.00226 -0.00045 -0.00087 0.00000 180 4XX 0.00008 0.00032 0.00016 0.00000 0.00046 181 4YY -0.00002 -0.00017 -0.00069 0.00007 -0.00018 182 4ZZ 0.00000 -0.00001 0.00071 -0.00007 -0.00007 183 4XY 0.00001 0.00004 -0.00012 -0.00005 -0.00001 184 4XZ 0.00001 -0.00008 0.00006 0.00001 0.00000 185 4YZ 0.00000 -0.00001 0.00000 -0.00002 -0.00001 186 22 H 1S 0.00000 0.00005 0.00046 -0.00006 -0.00019 187 2S 0.00023 -0.00018 0.00315 -0.00017 -0.00128 188 23 H 1S 0.00000 0.00013 0.00007 -0.00002 0.00009 189 2S 0.00006 0.00115 -0.00005 0.00013 0.00058 91 92 93 94 95 91 4XX 0.00336 92 4YY -0.00031 0.00183 93 4ZZ -0.00046 -0.00012 0.00221 94 4XY 0.00000 0.00000 0.00000 0.00129 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00187 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00151 -0.00092 0.00637 0.00001 0.00001 98 2S -0.00414 -0.00151 0.00674 0.00000 0.00001 99 11 H 1S 0.00000 0.00005 -0.00001 0.00004 0.00000 100 2S -0.00021 0.00077 -0.00024 0.00010 -0.00004 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00001 0.00000 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00001 0.00000 0.00001 105 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ -0.00001 0.00000 0.00008 0.00000 0.00004 108 3S -0.00005 -0.00010 0.00032 0.00000 0.00001 109 3PX 0.00002 -0.00002 0.00001 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 111 3PZ -0.00048 -0.00011 0.00100 0.00000 0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00003 0.00002 0.00005 0.00000 -0.00001 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 0.00000 0.00002 0.00000 -0.00002 128 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 129 3PY -0.00002 0.00003 -0.00002 0.00000 -0.00001 130 3PZ 0.00004 -0.00004 0.00001 -0.00001 -0.00002 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S -0.00009 0.00000 0.00001 -0.00003 -0.00005 142 2S 0.00220 -0.00010 -0.00020 0.00070 0.00100 143 2PX 0.00078 -0.00049 0.00021 0.00088 0.00342 144 2PY 0.00101 0.00014 0.00000 0.00058 0.00034 145 2PZ 0.00336 -0.00012 0.00008 0.00031 -0.00006 146 3S 0.00413 0.00024 -0.00130 0.00098 0.00102 147 3PX 0.00027 -0.00193 0.00141 0.00032 0.00170 148 3PY 0.00164 -0.00035 -0.00006 0.00123 0.00027 149 3PZ 0.00501 -0.00052 -0.00108 0.00014 0.00093 150 4XX -0.00002 -0.00006 0.00002 0.00004 0.00007 151 4YY 0.00010 -0.00003 0.00000 0.00003 0.00001 152 4ZZ -0.00011 0.00000 0.00002 0.00000 0.00000 153 4XY 0.00003 0.00001 -0.00002 -0.00002 0.00013 154 4XZ 0.00008 -0.00002 0.00000 0.00003 0.00000 155 4YZ 0.00009 0.00000 0.00000 -0.00002 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 159 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00007 0.00008 0.00005 -0.00005 -0.00001 162 3PX 0.00000 0.00002 0.00003 0.00010 0.00000 163 3PY -0.00011 0.00013 0.00004 0.00011 -0.00001 164 3PZ 0.00002 0.00001 -0.00001 0.00001 0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00001 0.00001 0.00003 0.00000 173 2PX 0.00006 -0.00002 0.00003 0.00006 0.00003 174 2PY -0.00002 0.00000 0.00002 0.00001 0.00000 175 2PZ 0.00002 -0.00001 0.00001 0.00004 0.00001 176 3S -0.00017 -0.00014 0.00021 0.00010 -0.00007 177 3PX 0.00001 -0.00021 0.00035 0.00009 0.00006 178 3PY -0.00032 0.00002 0.00018 -0.00004 -0.00004 179 3PZ 0.00027 -0.00009 -0.00005 0.00006 -0.00002 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 184 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00010 0.00001 -0.00013 -0.00001 -0.00008 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00005 0.00000 0.00001 0.00000 0.00002 96 97 98 99 100 96 4YZ 0.00104 97 10 H 1S 0.00214 0.22184 98 2S 0.00042 0.11517 0.16283 99 11 H 1S 0.00002 -0.00001 -0.00067 0.21819 100 2S 0.00007 -0.00072 -0.00360 0.11516 0.16159 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00016 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00011 104 2S 0.00000 0.00000 0.00008 -0.00011 -0.00184 105 2PX 0.00000 0.00000 0.00002 0.00000 -0.00003 106 2PY 0.00000 0.00000 0.00001 -0.00026 -0.00404 107 2PZ 0.00000 0.00000 0.00037 -0.00021 -0.00342 108 3S 0.00000 0.00007 0.00128 -0.00331 -0.01200 109 3PX 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 110 3PY -0.00001 0.00001 0.00007 -0.00080 -0.00500 111 3PZ 0.00000 0.00030 0.00399 -0.00233 -0.00776 112 4XX 0.00000 0.00000 0.00000 0.00000 -0.00005 113 4YY 0.00000 0.00000 0.00000 0.00004 0.00064 114 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00038 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00005 0.00015 118 14 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00028 119 2S 0.00000 0.00001 0.00024 -0.00033 -0.00059 120 15 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00037 121 2S 0.00000 0.00000 -0.00015 -0.00044 -0.00157 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00007 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00031 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00005 127 3S -0.00001 0.00000 0.00013 0.00008 0.00119 128 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 129 3PY 0.00001 0.00000 0.00000 0.00025 0.00300 130 3PZ -0.00003 0.00000 -0.00004 0.00001 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 -0.00001 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 -0.00004 0.00000 -0.00013 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00001 0.00000 -0.00014 141 19 O 1S -0.00001 0.00000 0.00014 0.00000 -0.00001 142 2S 0.00015 -0.00007 -0.00204 0.00000 0.00013 143 2PX 0.00032 0.00000 0.00031 0.00000 -0.00017 144 2PY 0.00013 0.00000 -0.00001 0.00000 0.00013 145 2PZ 0.00000 -0.00026 -0.00569 0.00000 0.00000 146 3S 0.00025 -0.00277 -0.01117 -0.00001 0.00134 147 3PX 0.00018 0.00091 0.00433 -0.00012 -0.00107 148 3PY 0.00026 -0.00001 0.00001 -0.00003 0.00072 149 3PZ 0.00004 -0.00536 -0.02174 0.00000 0.00000 150 4XX 0.00002 0.00002 -0.00002 0.00000 -0.00005 151 4YY 0.00001 0.00000 0.00002 0.00000 -0.00001 152 4ZZ 0.00000 0.00009 0.00063 0.00000 0.00000 153 4XY -0.00001 0.00000 0.00000 0.00000 -0.00001 154 4XZ 0.00000 0.00009 0.00011 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00004 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00008 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00015 0.00000 0.00000 160 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 161 3S 0.00000 0.00002 0.00061 0.00000 0.00001 162 3PX 0.00003 0.00002 0.00058 0.00000 -0.00004 163 3PY 0.00002 0.00004 0.00133 0.00000 -0.00004 164 3PZ -0.00002 0.00000 -0.00013 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 167 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 170 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 172 2S 0.00001 0.00000 0.00023 0.00000 -0.00001 173 2PX 0.00002 0.00000 0.00023 0.00000 -0.00001 174 2PY 0.00000 0.00000 0.00019 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00030 0.00000 0.00000 176 3S 0.00003 0.00017 0.00154 0.00000 -0.00016 177 3PX 0.00004 0.00019 0.00146 0.00000 -0.00012 178 3PY -0.00002 0.00023 0.00136 0.00000 -0.00004 179 3PZ 0.00000 -0.00002 -0.00014 0.00000 -0.00001 180 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 182 4ZZ 0.00000 0.00000 -0.00006 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 184 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 185 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 187 2S 0.00000 -0.00001 -0.00058 0.00000 0.00007 188 23 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 189 2S 0.00000 0.00000 0.00024 0.00000 0.00000 101 102 103 104 105 101 12 H 1S 0.21819 102 2S 0.11516 0.16159 103 13 C 1S 0.00000 0.00000 2.05154 104 2S 0.00000 0.00007 -0.01179 0.30601 105 2PX 0.00000 0.00000 0.00000 0.00000 0.41276 106 2PY 0.00000 0.00031 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 108 3S 0.00008 0.00119 -0.03454 0.23236 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.10595 110 3PY 0.00025 0.00300 0.00000 0.00000 0.00000 111 3PZ 0.00001 0.00021 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00143 0.00059 0.00000 113 4YY 0.00000 0.00000 -0.00122 -0.00370 0.00000 114 4ZZ 0.00000 0.00000 -0.00126 -0.00293 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 -0.00172 0.02781 0.06915 119 2S 0.00000 -0.00013 -0.00049 0.00883 0.04310 120 15 H 1S 0.00000 0.00000 -0.00173 0.02848 0.06035 121 2S 0.00000 -0.00014 -0.00073 0.01184 0.03893 122 16 C 1S 0.00000 0.00011 0.00000 -0.00014 0.00000 123 2S -0.00011 -0.00184 -0.00014 0.00365 0.00000 124 2PX 0.00000 -0.00003 0.00000 0.00000 0.00000 125 2PY -0.00026 -0.00404 -0.00107 0.02286 0.00000 126 2PZ -0.00021 -0.00342 0.00000 0.00000 0.00000 127 3S -0.00331 -0.01200 0.00015 0.00352 0.00000 128 3PX -0.00001 -0.00002 0.00000 0.00000 -0.00044 129 3PY -0.00080 -0.00500 -0.00142 0.01970 0.00000 130 3PZ -0.00233 -0.00776 0.00000 0.00000 0.00000 131 4XX 0.00000 -0.00005 0.00000 -0.00025 0.00000 132 4YY 0.00004 0.00064 -0.00011 0.00255 0.00000 133 4ZZ -0.00001 -0.00038 0.00000 -0.00022 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00116 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00005 0.00015 0.00000 0.00000 0.00000 137 17 H 1S -0.00001 -0.00028 0.00000 -0.00012 -0.00010 138 2S -0.00033 -0.00059 0.00013 -0.00218 -0.00156 139 18 H 1S -0.00001 -0.00037 0.00000 -0.00011 -0.00010 140 2S -0.00044 -0.00157 0.00011 -0.00187 -0.00153 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00001 0.00000 -0.00003 -0.00009 147 3PX 0.00000 -0.00004 0.00000 -0.00013 -0.00012 148 3PY 0.00000 -0.00004 0.00000 -0.00001 0.00000 149 3PZ 0.00000 0.00000 0.00000 -0.00007 -0.00017 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 157 2S 0.00000 0.00013 0.00000 0.00000 0.00000 158 2PX 0.00000 -0.00017 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00001 0.00134 0.00000 0.00000 0.00000 162 3PX -0.00012 -0.00107 0.00000 0.00001 0.00000 163 3PY -0.00003 0.00072 0.00000 0.00000 -0.00001 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 165 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 166 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 173 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00016 0.00000 -0.00002 -0.00012 177 3PX 0.00000 -0.00012 0.00000 0.00004 0.00017 178 3PY 0.00000 -0.00004 0.00000 0.00001 0.00003 179 3PZ 0.00000 -0.00001 0.00000 -0.00003 -0.00020 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00007 0.00000 0.00000 0.00017 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2PY 0.38130 107 2PZ 0.00000 0.38501 108 3S 0.00000 0.00000 0.30554 109 3PX 0.00000 0.00000 0.00000 0.08490 110 3PY 0.09982 0.00000 0.00000 0.00000 0.08708 111 3PZ 0.00000 0.10522 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00047 0.00000 0.00000 113 4YY 0.00000 0.00000 -0.00280 0.00000 0.00000 114 4ZZ 0.00000 0.00000 -0.00138 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.01234 0.01678 0.03414 0.04416 0.00779 119 2S 0.00724 0.01079 0.00507 0.04178 0.00616 120 15 H 1S 0.01178 0.02604 0.03145 0.03749 0.00801 121 2S 0.00707 0.01702 0.00443 0.03795 0.00728 122 16 C 1S -0.00107 0.00000 0.00015 0.00000 -0.00142 123 2S 0.02286 0.00000 0.00352 0.00000 0.01970 124 2PX 0.00000 0.00000 0.00000 -0.00044 0.00000 125 2PY 0.07804 0.00000 0.02851 0.00000 0.03464 126 2PZ 0.00000 0.00092 0.00000 0.00000 0.00000 127 3S 0.02851 0.00000 -0.00164 0.00000 0.02033 128 3PX 0.00000 0.00000 0.00000 -0.00116 0.00000 129 3PY 0.03464 0.00000 0.02033 0.00000 0.01512 130 3PZ 0.00000 -0.00067 0.00000 0.00000 0.00000 131 4XX -0.00059 0.00000 -0.00114 0.00000 -0.00116 132 4YY 0.00259 0.00000 0.00372 0.00000 0.00191 133 4ZZ -0.00066 0.00000 -0.00103 0.00000 -0.00168 134 4XY 0.00000 0.00000 0.00000 0.00074 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00104 0.00000 0.00000 0.00000 137 17 H 1S -0.00032 -0.00001 -0.00214 -0.00074 -0.00261 138 2S -0.00464 -0.00007 -0.00751 -0.00278 -0.00824 139 18 H 1S -0.00033 -0.00004 -0.00150 -0.00063 -0.00247 140 2S -0.00473 -0.00040 -0.00509 -0.00264 -0.00784 141 19 O 1S 0.00000 0.00000 0.00001 0.00001 0.00000 142 2S 0.00000 0.00000 -0.00014 -0.00011 -0.00001 143 2PX 0.00000 0.00000 0.00001 -0.00006 -0.00006 144 2PY 0.00000 0.00000 0.00004 0.00005 -0.00002 145 2PZ 0.00000 0.00000 0.00002 -0.00021 -0.00008 146 3S 0.00000 -0.00013 -0.00141 -0.00083 -0.00003 147 3PX -0.00001 -0.00020 0.00026 -0.00024 -0.00027 148 3PY -0.00001 -0.00002 0.00023 0.00019 -0.00018 149 3PZ -0.00001 0.00004 0.00018 -0.00104 -0.00039 150 4XX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 151 4YY 0.00000 0.00000 0.00002 0.00001 0.00000 152 4ZZ 0.00000 0.00000 0.00001 0.00001 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 154 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00001 0.00001 0.00001 158 2PX 0.00000 0.00000 0.00003 0.00000 -0.00002 159 2PY 0.00000 0.00000 0.00000 -0.00003 -0.00001 160 2PZ 0.00000 0.00000 0.00000 0.00002 -0.00002 161 3S 0.00000 0.00001 0.00016 0.00005 -0.00003 162 3PX -0.00001 0.00002 0.00043 -0.00001 -0.00031 163 3PY 0.00000 0.00001 0.00007 -0.00028 -0.00005 164 3PZ 0.00000 0.00000 0.00010 0.00022 -0.00014 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00001 -0.00007 0.00001 173 2PX 0.00000 0.00000 0.00003 -0.00007 -0.00001 174 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 175 2PZ 0.00000 0.00000 -0.00008 -0.00011 0.00002 176 3S -0.00001 0.00003 0.00011 -0.00059 -0.00003 177 3PX 0.00002 0.00002 0.00057 0.00049 0.00008 178 3PY 0.00000 0.00001 0.00015 0.00001 -0.00003 179 3PZ 0.00001 0.00000 -0.00021 -0.00060 0.00010 180 4XX 0.00000 0.00000 0.00002 0.00002 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 -0.00015 -0.00015 0.00001 187 2S -0.00001 0.00000 -0.00134 0.00044 -0.00009 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00004 0.00006 0.00001 111 112 113 114 115 111 3PZ 0.09966 112 4XX 0.00000 0.00112 113 4YY 0.00000 -0.00013 0.00123 114 4ZZ 0.00000 -0.00003 -0.00010 0.00093 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00093 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.01168 0.00318 -0.00087 -0.00067 0.00163 119 2S 0.01004 0.00316 -0.00135 -0.00107 0.00036 120 15 H 1S 0.01756 0.00213 -0.00083 -0.00027 0.00136 121 2S 0.01775 0.00219 -0.00133 -0.00015 0.00031 122 16 C 1S 0.00000 0.00000 -0.00011 0.00000 0.00000 123 2S 0.00000 -0.00025 0.00255 -0.00022 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00116 125 2PY 0.00000 -0.00059 0.00259 -0.00066 0.00000 126 2PZ -0.00067 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00114 0.00372 -0.00103 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00074 129 3PY 0.00000 -0.00116 0.00191 -0.00168 0.00000 130 3PZ -0.00405 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00001 -0.00001 0.00000 0.00000 132 4YY 0.00000 -0.00001 -0.00001 -0.00002 0.00000 133 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 -0.00016 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00074 0.00000 0.00000 0.00000 0.00000 137 17 H 1S -0.00025 0.00000 0.00002 0.00000 0.00005 138 2S -0.00008 0.00006 -0.00014 0.00014 0.00024 139 18 H 1S -0.00056 0.00000 0.00002 0.00000 0.00004 140 2S -0.00109 0.00007 -0.00009 0.00012 0.00023 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00007 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00035 0.00000 0.00000 0.00000 0.00000 144 2PY -0.00003 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00049 0.00000 0.00000 0.00000 0.00000 146 3S -0.00123 0.00001 0.00000 -0.00001 0.00000 147 3PX 0.00191 0.00002 0.00000 -0.00002 0.00000 148 3PY -0.00021 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00210 0.00001 0.00000 -0.00001 0.00000 150 4XX 0.00002 0.00000 0.00000 0.00000 0.00000 151 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00004 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 160 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 161 3S 0.00027 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00014 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00031 0.00000 0.00000 0.00000 0.00000 164 3PZ -0.00010 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00004 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00007 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00023 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00033 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00018 0.00000 0.00000 0.00000 0.00000 179 3PZ -0.00007 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00003 0.00001 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00003 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4XZ 0.00129 117 4YZ 0.00000 0.00085 118 14 H 1S 0.00209 0.00044 0.21466 119 2S 0.00050 0.00008 0.10880 0.15501 120 15 H 1S 0.00277 0.00066 -0.00050 -0.00744 0.21534 121 2S 0.00062 0.00013 -0.00735 -0.02040 0.11192 122 16 C 1S 0.00000 0.00000 0.00000 0.00013 0.00000 123 2S 0.00000 0.00000 -0.00012 -0.00218 -0.00011 124 2PX 0.00000 0.00000 -0.00010 -0.00156 -0.00010 125 2PY 0.00000 0.00000 -0.00032 -0.00464 -0.00033 126 2PZ 0.00000 0.00104 -0.00001 -0.00007 -0.00004 127 3S 0.00000 0.00000 -0.00214 -0.00751 -0.00150 128 3PX 0.00000 0.00000 -0.00074 -0.00278 -0.00063 129 3PY 0.00000 0.00000 -0.00261 -0.00824 -0.00247 130 3PZ 0.00000 0.00074 -0.00025 -0.00008 -0.00056 131 4XX 0.00000 0.00000 0.00000 0.00006 0.00000 132 4YY 0.00000 0.00000 0.00002 -0.00014 0.00002 133 4ZZ 0.00000 0.00000 0.00000 0.00014 0.00000 134 4XY 0.00000 0.00000 0.00005 0.00024 0.00004 135 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 136 4YZ 0.00000 -0.00010 0.00001 0.00005 0.00002 137 17 H 1S 0.00000 0.00001 -0.00003 -0.00143 0.00000 138 2S -0.00001 0.00005 -0.00143 -0.00710 0.00035 139 18 H 1S 0.00000 0.00002 0.00000 0.00035 -0.00004 140 2S -0.00002 0.00008 0.00036 0.00345 -0.00165 141 19 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 142 2S 0.00000 0.00000 0.00000 0.00011 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00027 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00088 0.00000 146 3S 0.00000 0.00000 0.00000 0.00143 0.00000 147 3PX 0.00000 0.00000 0.00003 0.00203 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00004 0.00000 149 3PZ 0.00000 0.00000 -0.00017 0.00486 0.00000 150 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 151 4YY 0.00000 0.00000 0.00000 -0.00006 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00003 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 160 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 161 3S 0.00000 0.00000 0.00000 -0.00004 0.00000 162 3PX 0.00000 0.00000 0.00000 -0.00023 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00013 0.00000 164 3PZ 0.00000 0.00000 0.00000 -0.00023 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 -0.00010 0.00000 173 2PX 0.00000 0.00000 0.00000 -0.00007 0.00000 174 2PY 0.00000 0.00000 0.00000 -0.00007 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 -0.00011 -0.00070 0.00000 177 3PX 0.00000 0.00000 0.00012 0.00040 0.00000 178 3PY 0.00000 0.00000 0.00003 0.00043 0.00000 179 3PZ 0.00000 0.00000 -0.00026 -0.00021 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 182 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 -0.00013 0.00000 187 2S 0.00000 0.00000 0.00037 -0.00004 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00011 0.00000 121 122 123 124 125 121 2S 0.15203 122 16 C 1S 0.00011 2.05154 123 2S -0.00187 -0.01179 0.30601 124 2PX -0.00153 0.00000 0.00000 0.41276 125 2PY -0.00473 0.00000 0.00000 0.00000 0.38130 126 2PZ -0.00040 0.00000 0.00000 0.00000 0.00000 127 3S -0.00509 -0.03454 0.23236 0.00000 0.00000 128 3PX -0.00264 0.00000 0.00000 0.10595 0.00000 129 3PY -0.00784 0.00000 0.00000 0.00000 0.09982 130 3PZ -0.00109 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00007 -0.00143 0.00059 0.00000 0.00000 132 4YY -0.00009 -0.00122 -0.00370 0.00000 0.00000 133 4ZZ 0.00012 -0.00126 -0.00293 0.00000 0.00000 134 4XY 0.00023 0.00000 0.00000 0.00000 0.00000 135 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00008 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00036 -0.00172 0.02781 0.06915 0.01234 138 2S 0.00345 -0.00049 0.00883 0.04310 0.00724 139 18 H 1S -0.00165 -0.00173 0.02848 0.06035 0.01178 140 2S -0.00732 -0.00073 0.01184 0.03893 0.00707 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00004 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00006 0.00000 0.00001 0.00000 -0.00001 148 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 149 3PZ 0.00005 0.00000 0.00000 0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 -0.00003 -0.00009 0.00000 162 3PX -0.00001 0.00000 -0.00013 -0.00012 -0.00001 163 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00001 164 3PZ -0.00001 0.00000 -0.00007 -0.00017 -0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00002 0.00000 -0.00002 -0.00012 -0.00001 177 3PX -0.00002 0.00000 0.00004 0.00017 0.00002 178 3PY -0.00001 0.00000 0.00001 0.00003 0.00000 179 3PZ 0.00002 0.00000 -0.00003 -0.00020 0.00001 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00002 0.00000 0.00000 0.00017 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 2PZ 0.38501 127 3S 0.00000 0.30554 128 3PX 0.00000 0.00000 0.08490 129 3PY 0.00000 0.00000 0.00000 0.08708 130 3PZ 0.10522 0.00000 0.00000 0.00000 0.09966 131 4XX 0.00000 0.00047 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00280 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00138 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.01678 0.03414 0.04416 0.00779 0.01168 138 2S 0.01079 0.00507 0.04178 0.00616 0.01004 139 18 H 1S 0.02604 0.03145 0.03749 0.00802 0.01756 140 2S 0.01702 0.00443 0.03795 0.00728 0.01775 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 0.00001 0.00001 0.00001 143 2PX 0.00000 0.00003 0.00000 -0.00002 0.00001 144 2PY 0.00000 0.00000 -0.00003 -0.00001 0.00003 145 2PZ 0.00000 0.00000 0.00002 -0.00002 -0.00002 146 3S 0.00001 0.00016 0.00005 -0.00003 0.00027 147 3PX 0.00002 0.00043 -0.00001 -0.00031 0.00014 148 3PY 0.00001 0.00007 -0.00028 -0.00005 0.00031 149 3PZ 0.00000 0.00010 0.00022 -0.00014 -0.00010 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00001 0.00001 0.00000 0.00000 157 2S 0.00000 -0.00014 -0.00011 -0.00001 -0.00007 158 2PX 0.00000 0.00001 -0.00006 -0.00006 0.00035 159 2PY 0.00000 0.00004 0.00005 -0.00002 -0.00003 160 2PZ 0.00000 0.00002 -0.00021 -0.00008 0.00049 161 3S -0.00013 -0.00141 -0.00083 -0.00003 -0.00123 162 3PX -0.00020 0.00026 -0.00024 -0.00027 0.00191 163 3PY -0.00002 0.00023 0.00019 -0.00018 -0.00021 164 3PZ 0.00004 0.00018 -0.00104 -0.00039 0.00210 165 4XX 0.00000 -0.00001 -0.00001 -0.00001 0.00002 166 4YY 0.00000 0.00002 0.00001 0.00000 -0.00001 167 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00004 168 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 169 4XZ 0.00000 0.00000 0.00002 0.00000 0.00001 170 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00001 -0.00007 0.00001 0.00004 173 2PX 0.00000 0.00003 -0.00007 -0.00001 0.00007 174 2PY 0.00000 0.00003 0.00000 0.00000 0.00002 175 2PZ 0.00000 -0.00008 -0.00011 0.00002 0.00000 176 3S 0.00003 0.00011 -0.00059 -0.00003 0.00023 177 3PX 0.00002 0.00057 0.00049 0.00008 0.00033 178 3PY 0.00001 0.00015 0.00001 -0.00003 0.00018 179 3PZ 0.00000 -0.00021 -0.00060 0.00010 -0.00007 180 4XX 0.00000 0.00002 0.00002 0.00000 0.00001 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 -0.00001 -0.00001 0.00000 -0.00001 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 -0.00015 -0.00015 0.00001 0.00000 187 2S 0.00000 -0.00134 0.00044 -0.00009 -0.00003 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00004 0.00006 0.00001 0.00003 131 132 133 134 135 131 4XX 0.00112 132 4YY -0.00013 0.00123 133 4ZZ -0.00003 -0.00010 0.00093 134 4XY 0.00000 0.00000 0.00000 0.00093 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00129 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00318 -0.00087 -0.00067 0.00163 0.00209 138 2S 0.00316 -0.00135 -0.00107 0.00036 0.00050 139 18 H 1S 0.00213 -0.00083 -0.00027 0.00136 0.00277 140 2S 0.00219 -0.00133 -0.00015 0.00031 0.00062 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00001 0.00000 -0.00001 0.00000 0.00000 162 3PX 0.00002 0.00000 -0.00002 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00001 0.00000 -0.00001 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 4YZ 0.00085 137 17 H 1S 0.00044 0.21466 138 2S 0.00008 0.10880 0.15501 139 18 H 1S 0.00066 -0.00050 -0.00744 0.21534 140 2S 0.00013 -0.00735 -0.02040 0.11192 0.15203 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 145 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 146 3S 0.00000 0.00000 -0.00004 0.00000 0.00000 147 3PX 0.00000 0.00000 -0.00023 0.00000 -0.00001 148 3PY 0.00000 0.00000 0.00013 0.00000 0.00000 149 3PZ 0.00000 0.00000 -0.00023 0.00000 -0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 157 2S 0.00000 0.00000 0.00011 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00027 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00088 0.00000 0.00000 161 3S 0.00000 0.00000 0.00143 0.00000 0.00004 162 3PX 0.00000 0.00003 0.00203 0.00000 0.00006 163 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 164 3PZ 0.00000 -0.00017 0.00486 0.00000 0.00005 165 4XX 0.00000 0.00000 -0.00002 0.00000 0.00000 166 4YY 0.00000 0.00000 -0.00006 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00003 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00003 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00010 0.00000 0.00000 173 2PX 0.00000 0.00000 -0.00007 0.00000 0.00000 174 2PY 0.00000 0.00000 -0.00007 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00011 -0.00070 0.00000 0.00002 177 3PX 0.00000 0.00012 0.00040 0.00000 -0.00002 178 3PY 0.00000 0.00003 0.00043 0.00000 -0.00001 179 3PZ 0.00000 -0.00026 -0.00021 0.00000 0.00002 180 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 182 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 -0.00013 0.00000 0.00000 187 2S 0.00000 0.00037 -0.00004 0.00000 0.00002 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00011 0.00000 0.00000 141 142 143 144 145 141 19 O 1S 2.07574 142 2S -0.04131 0.49703 143 2PX 0.00000 0.00000 0.60698 144 2PY 0.00000 0.00000 0.00000 0.66107 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.76271 146 3S -0.04182 0.45745 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.18549 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.21354 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.25787 150 4XX -0.00054 -0.00059 0.00000 0.00000 0.00000 151 4YY -0.00042 -0.00479 0.00000 0.00000 0.00000 152 4ZZ -0.00042 -0.00476 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 -0.00001 0.00000 -0.00010 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00002 0.00041 0.00000 -0.00125 0.00000 162 3PX 0.00000 0.00000 -0.00014 0.00000 0.00000 163 3PY 0.00003 -0.00073 0.00000 -0.00639 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 -0.00001 -0.00005 -0.00024 -0.00005 172 2S -0.00002 0.00039 0.00260 0.01346 0.00248 173 2PX -0.00014 0.00284 -0.00003 0.01217 0.00215 174 2PY -0.00046 0.00900 0.01029 0.02443 0.01035 175 2PZ -0.00011 0.00219 0.00212 0.01040 -0.00029 176 3S 0.00105 -0.01587 0.00154 0.01018 0.00183 177 3PX 0.00014 -0.00153 -0.00046 0.00464 0.00168 178 3PY -0.00018 0.00079 0.00416 0.00047 0.00573 179 3PZ 0.00006 -0.00073 0.00203 0.00379 0.00342 180 4XX 0.00001 -0.00034 0.00002 0.00013 0.00034 181 4YY -0.00009 0.00211 0.00159 -0.00054 0.00171 182 4ZZ 0.00001 -0.00022 0.00019 -0.00003 0.00011 183 4XY -0.00005 0.00105 -0.00009 0.00251 0.00143 184 4XZ -0.00001 0.00021 0.00000 0.00095 -0.00001 185 4YZ -0.00006 0.00116 0.00135 0.00243 -0.00005 186 22 H 1S 0.00000 -0.00004 0.00002 -0.00003 -0.00027 187 2S 0.00003 -0.00041 0.00082 -0.00088 -0.00828 188 23 H 1S 0.00000 -0.00007 -0.00022 -0.00004 0.00002 189 2S 0.00008 -0.00145 -0.00475 -0.00110 0.00071 146 147 148 149 150 146 3S 0.78378 147 3PX 0.00000 0.23649 148 3PY 0.00000 0.00000 0.27751 149 3PZ 0.00000 0.00000 0.00000 0.35382 150 4XX -0.00171 0.00000 0.00000 0.00000 0.00107 151 4YY -0.01358 0.00000 0.00000 0.00000 -0.00009 152 4ZZ -0.00710 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S -0.00002 0.00000 0.00003 0.00000 0.00000 157 2S 0.00041 0.00000 -0.00073 0.00000 0.00000 158 2PX 0.00000 -0.00014 0.00000 0.00000 0.00000 159 2PY -0.00125 0.00000 -0.00639 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00717 0.00000 -0.00601 0.00000 -0.00003 162 3PX 0.00000 -0.00120 0.00000 0.00000 0.00000 163 3PY -0.00601 0.00000 -0.02572 0.00000 -0.00009 164 3PZ 0.00000 0.00000 0.00000 0.00027 0.00000 165 4XX -0.00003 0.00000 -0.00009 0.00000 0.00000 166 4YY -0.00032 0.00000 0.00006 0.00000 0.00000 167 4ZZ 0.00002 0.00000 -0.00001 0.00000 0.00000 168 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 171 21 C 1S 0.00091 -0.00028 -0.00313 -0.00035 0.00000 172 2S -0.01551 0.00288 0.03083 0.00339 -0.00009 173 2PX 0.00294 -0.00334 0.01547 0.00144 -0.00011 174 2PY 0.00817 0.00878 0.01976 0.01173 -0.00046 175 2PZ 0.00282 0.00126 0.01404 -0.00476 -0.00002 176 3S -0.06251 0.00081 0.02257 0.00196 0.00010 177 3PX -0.00478 -0.00080 0.00709 0.00226 -0.00041 178 3PY -0.00290 0.00443 -0.00002 0.00898 -0.00033 179 3PZ -0.00343 0.00311 0.00606 0.00953 -0.00015 180 4XX -0.00173 -0.00106 0.00065 0.00131 0.00004 181 4YY 0.00645 0.00194 -0.00101 0.00253 -0.00013 182 4ZZ -0.00155 0.00097 -0.00001 -0.00137 -0.00003 183 4XY 0.00072 0.00053 0.00098 0.00093 0.00000 184 4XZ 0.00008 -0.00002 0.00059 0.00017 0.00000 185 4YZ 0.00094 0.00087 0.00099 0.00100 -0.00004 186 22 H 1S -0.00178 0.00055 -0.00058 -0.00661 -0.00001 187 2S -0.00424 0.00398 -0.00298 -0.03300 -0.00028 188 23 H 1S -0.00192 -0.00463 -0.00032 0.00062 0.00012 189 2S -0.00377 -0.01775 -0.00269 0.00320 0.00088 151 152 153 154 155 151 4YY 0.00280 152 4ZZ -0.00002 0.00072 153 4XY 0.00000 0.00000 0.00151 154 4XZ 0.00000 0.00000 0.00000 0.00050 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00032 0.00002 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 163 3PY 0.00006 -0.00001 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S -0.00017 0.00000 -0.00006 -0.00001 -0.00008 172 2S 0.00288 0.00001 0.00072 0.00011 0.00085 173 2PX 0.00194 0.00007 0.00004 0.00001 0.00058 174 2PY 0.00176 -0.00004 0.00023 0.00011 0.00084 175 2PZ 0.00165 -0.00004 0.00035 0.00003 0.00006 176 3S 0.00292 0.00057 0.00025 0.00002 0.00029 177 3PX 0.00090 0.00016 0.00015 0.00006 0.00011 178 3PY 0.00012 0.00040 0.00004 -0.00001 0.00005 179 3PZ 0.00080 -0.00019 0.00009 0.00002 0.00027 180 4XX 0.00000 -0.00004 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00005 0.00010 182 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00013 -0.00003 0.00000 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00017 0.00000 0.00005 0.00000 0.00001 186 22 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 187 2S -0.00010 0.00065 0.00001 0.00007 -0.00019 188 23 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 189 2S -0.00030 -0.00025 -0.00003 -0.00001 0.00001 156 157 158 159 160 156 20 O 1S 2.07574 157 2S -0.04131 0.49703 158 2PX 0.00000 0.00000 0.60698 159 2PY 0.00000 0.00000 0.00000 0.66108 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.76271 161 3S -0.04182 0.45745 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.18549 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.21354 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.25787 165 4XX -0.00054 -0.00059 0.00000 0.00000 0.00000 166 4YY -0.00042 -0.00479 0.00000 0.00000 0.00000 167 4ZZ -0.00042 -0.00476 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 -0.00001 -0.00005 -0.00024 -0.00005 172 2S -0.00002 0.00039 0.00260 0.01346 0.00248 173 2PX -0.00014 0.00284 -0.00003 0.01217 0.00215 174 2PY -0.00046 0.00900 0.01029 0.02443 0.01035 175 2PZ -0.00011 0.00219 0.00212 0.01040 -0.00029 176 3S 0.00105 -0.01587 0.00154 0.01018 0.00183 177 3PX 0.00014 -0.00153 -0.00046 0.00464 0.00168 178 3PY -0.00018 0.00079 0.00416 0.00047 0.00573 179 3PZ 0.00006 -0.00073 0.00203 0.00379 0.00342 180 4XX 0.00001 -0.00034 0.00002 0.00013 0.00034 181 4YY -0.00009 0.00211 0.00159 -0.00054 0.00171 182 4ZZ 0.00001 -0.00022 0.00019 -0.00003 0.00011 183 4XY -0.00005 0.00105 -0.00009 0.00251 0.00143 184 4XZ -0.00001 0.00021 0.00000 0.00095 -0.00001 185 4YZ -0.00006 0.00116 0.00135 0.00243 -0.00005 186 22 H 1S 0.00000 -0.00004 0.00002 -0.00003 -0.00027 187 2S 0.00003 -0.00041 0.00082 -0.00088 -0.00828 188 23 H 1S 0.00000 -0.00007 -0.00022 -0.00004 0.00002 189 2S 0.00008 -0.00145 -0.00475 -0.00110 0.00071 161 162 163 164 165 161 3S 0.78378 162 3PX 0.00000 0.23649 163 3PY 0.00000 0.00000 0.27751 164 3PZ 0.00000 0.00000 0.00000 0.35382 165 4XX -0.00171 0.00000 0.00000 0.00000 0.00107 166 4YY -0.01358 0.00000 0.00000 0.00000 -0.00009 167 4ZZ -0.00710 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00091 -0.00028 -0.00313 -0.00035 0.00000 172 2S -0.01551 0.00288 0.03083 0.00339 -0.00009 173 2PX 0.00294 -0.00334 0.01547 0.00144 -0.00011 174 2PY 0.00817 0.00878 0.01976 0.01173 -0.00046 175 2PZ 0.00282 0.00126 0.01404 -0.00476 -0.00002 176 3S -0.06251 0.00081 0.02257 0.00196 0.00010 177 3PX -0.00478 -0.00080 0.00709 0.00226 -0.00041 178 3PY -0.00290 0.00443 -0.00002 0.00898 -0.00033 179 3PZ -0.00343 0.00311 0.00606 0.00953 -0.00015 180 4XX -0.00173 -0.00106 0.00065 0.00131 0.00004 181 4YY 0.00645 0.00194 -0.00101 0.00253 -0.00013 182 4ZZ -0.00155 0.00097 -0.00001 -0.00137 -0.00003 183 4XY 0.00072 0.00053 0.00098 0.00093 0.00000 184 4XZ 0.00008 -0.00002 0.00059 0.00017 0.00000 185 4YZ 0.00094 0.00087 0.00099 0.00100 -0.00004 186 22 H 1S -0.00178 0.00055 -0.00058 -0.00661 -0.00001 187 2S -0.00424 0.00398 -0.00298 -0.03300 -0.00028 188 23 H 1S -0.00192 -0.00463 -0.00032 0.00062 0.00012 189 2S -0.00377 -0.01775 -0.00269 0.00320 0.00088 166 167 168 169 170 166 4YY 0.00280 167 4ZZ -0.00002 0.00072 168 4XY 0.00000 0.00000 0.00151 169 4XZ 0.00000 0.00000 0.00000 0.00049 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 171 21 C 1S -0.00017 0.00000 -0.00006 -0.00001 -0.00008 172 2S 0.00288 0.00001 0.00072 0.00011 0.00085 173 2PX 0.00194 0.00007 0.00004 0.00001 0.00058 174 2PY 0.00176 -0.00004 0.00023 0.00011 0.00084 175 2PZ 0.00165 -0.00004 0.00035 0.00003 0.00006 176 3S 0.00292 0.00057 0.00025 0.00002 0.00029 177 3PX 0.00090 0.00016 0.00015 0.00006 0.00011 178 3PY 0.00012 0.00040 0.00004 -0.00001 0.00005 179 3PZ 0.00080 -0.00019 0.00009 0.00002 0.00027 180 4XX 0.00000 -0.00004 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00005 0.00010 182 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00013 -0.00003 0.00000 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00017 0.00000 0.00005 0.00000 0.00001 186 22 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 187 2S -0.00010 0.00065 0.00001 0.00007 -0.00019 188 23 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 189 2S -0.00030 -0.00025 -0.00003 -0.00001 0.00001 171 172 173 174 175 171 21 C 1S 2.04971 172 2S -0.01413 0.34149 173 2PX 0.00000 0.00000 0.42249 174 2PY 0.00000 0.00000 0.00000 0.29843 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42352 176 3S -0.02740 0.20762 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08934 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04066 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07770 180 4XX -0.00140 0.00018 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00718 0.00000 0.00000 0.00000 182 4ZZ -0.00137 -0.00089 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00182 0.03177 0.00206 0.00000 0.09703 187 2S -0.00088 0.01389 0.00195 0.00000 0.06196 188 23 H 1S -0.00189 0.03360 0.09474 0.00000 0.00679 189 2S -0.00129 0.01887 0.05547 0.00000 0.00531 176 177 178 179 180 176 3S 0.22657 177 3PX 0.00000 0.06343 178 3PY 0.00000 0.00000 0.02918 179 3PZ 0.00000 0.00000 0.00000 0.05832 180 4XX 0.00120 0.00000 0.00000 0.00000 0.00328 181 4YY -0.00773 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00172 0.00000 0.00000 0.00000 -0.00054 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04255 0.00078 0.00000 0.04067 -0.00134 187 2S 0.02634 0.00095 0.00000 0.02673 -0.00571 188 23 H 1S 0.03845 0.04905 0.00000 0.00085 0.00859 189 2S 0.02311 0.04169 0.00000 0.00051 0.00866 181 182 183 184 185 181 4YY 0.00365 182 4ZZ -0.00054 0.00373 183 4XY 0.00000 0.00000 0.00265 184 4XZ 0.00000 0.00000 0.00000 0.00101 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 186 22 H 1S -0.00151 0.00954 0.00000 0.00017 0.00000 187 2S -0.00374 0.01139 0.00000 0.00000 0.00000 188 23 H 1S -0.00138 -0.00150 0.00000 0.00099 0.00000 189 2S -0.00237 -0.00522 0.00000 0.00020 0.00000 186 187 188 189 186 22 H 1S 0.22505 187 2S 0.12849 0.21975 188 23 H 1S -0.00074 -0.01328 0.22416 189 2S -0.01175 -0.04771 0.11539 0.16294 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.70481 3 2PX 0.68837 4 2PY 0.76738 5 2PZ 0.60141 6 3S 0.52879 7 3PX 0.24978 8 3PY 0.19742 9 3PZ 0.37926 10 4XX 0.00056 11 4YY 0.00282 12 4ZZ -0.01856 13 4XY 0.01249 14 4XZ 0.00419 15 4YZ 0.00741 16 2 C 1S 1.99295 17 2S 0.68124 18 2PX 0.68961 19 2PY 0.72281 20 2PZ 0.68573 21 3S 0.59377 22 3PX 0.22731 23 3PY 0.29307 24 3PZ 0.23823 25 4XX -0.00487 26 4YY 0.01098 27 4ZZ -0.00444 28 4XY 0.00600 29 4XZ 0.01053 30 4YZ 0.00589 31 3 C 1S 1.99295 32 2S 0.68124 33 2PX 0.68961 34 2PY 0.72281 35 2PZ 0.68573 36 3S 0.59377 37 3PX 0.22731 38 3PY 0.29307 39 3PZ 0.23823 40 4XX -0.00487 41 4YY 0.01098 42 4ZZ -0.00444 43 4XY 0.00600 44 4XZ 0.01053 45 4YZ 0.00589 46 4 C 1S 1.99207 47 2S 0.70481 48 2PX 0.68837 49 2PY 0.76738 50 2PZ 0.60141 51 3S 0.52879 52 3PX 0.24977 53 3PY 0.19742 54 3PZ 0.37926 55 4XX 0.00056 56 4YY 0.00282 57 4ZZ -0.01856 58 4XY 0.01249 59 4XZ 0.00419 60 4YZ 0.00741 61 5 H 1S 0.53036 62 2S 0.33891 63 6 H 1S 0.53036 64 2S 0.33891 65 7 C 1S 1.99264 66 2S 0.69815 67 2PX 0.60438 68 2PY 0.70705 69 2PZ 0.71233 70 3S 0.48228 71 3PX 0.13475 72 3PY 0.23681 73 3PZ 0.25907 74 4XX 0.00560 75 4YY -0.00070 76 4ZZ 0.00763 77 4XY 0.01050 78 4XZ 0.01486 79 4YZ 0.00797 80 8 H 1S 0.53953 81 2S 0.31925 82 9 C 1S 1.99264 83 2S 0.69815 84 2PX 0.60438 85 2PY 0.70706 86 2PZ 0.71233 87 3S 0.48228 88 3PX 0.13475 89 3PY 0.23681 90 3PZ 0.25907 91 4XX 0.00560 92 4YY -0.00070 93 4ZZ 0.00763 94 4XY 0.01050 95 4XZ 0.01486 96 4YZ 0.00797 97 10 H 1S 0.53953 98 2S 0.31925 99 11 H 1S 0.53498 100 2S 0.33522 101 12 H 1S 0.53498 102 2S 0.33522 103 13 C 1S 1.99223 104 2S 0.68035 105 2PX 0.72682 106 2PY 0.68418 107 2PZ 0.68604 108 3S 0.59557 109 3PX 0.33935 110 3PY 0.27163 111 3PZ 0.27918 112 4XX 0.00595 113 4YY -0.00232 114 4ZZ -0.00199 115 4XY 0.00707 116 4XZ 0.00963 117 4YZ 0.00715 118 14 H 1S 0.53027 119 2S 0.31902 120 15 H 1S 0.53167 121 2S 0.32674 122 16 C 1S 1.99223 123 2S 0.68035 124 2PX 0.72683 125 2PY 0.68418 126 2PZ 0.68604 127 3S 0.59557 128 3PX 0.33935 129 3PY 0.27163 130 3PZ 0.27918 131 4XX 0.00595 132 4YY -0.00232 133 4ZZ -0.00199 134 4XY 0.00707 135 4XZ 0.00963 136 4YZ 0.00715 137 17 H 1S 0.53027 138 2S 0.31902 139 18 H 1S 0.53167 140 2S 0.32674 141 19 O 1S 1.99233 142 2S 0.89296 143 2PX 0.89246 144 2PY 0.95956 145 2PZ 1.06569 146 3S 1.01998 147 3PX 0.48929 148 3PY 0.56353 149 3PZ 0.62281 150 4XX 0.00515 151 4YY -0.00267 152 4ZZ -0.00986 153 4XY 0.00757 154 4XZ 0.00338 155 4YZ 0.00547 156 20 O 1S 1.99233 157 2S 0.89296 158 2PX 0.89247 159 2PY 0.95956 160 2PZ 1.06569 161 3S 1.01998 162 3PX 0.48929 163 3PY 0.56353 164 3PZ 0.62281 165 4XX 0.00515 166 4YY -0.00267 167 4ZZ -0.00986 168 4XY 0.00757 169 4XZ 0.00338 170 4YZ 0.00547 171 21 C 1S 1.99196 172 2S 0.70804 173 2PX 0.72340 174 2PY 0.54087 175 2PZ 0.72453 176 3S 0.44539 177 3PX 0.23825 178 3PY 0.10383 179 3PZ 0.23920 180 4XX 0.01351 181 4YY 0.00486 182 4ZZ 0.01365 183 4XY 0.01898 184 4XZ 0.00674 185 4YZ 0.02047 186 22 H 1S 0.54351 187 2S 0.33701 188 23 H 1S 0.54159 189 2S 0.31470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978396 0.345816 -0.051475 0.654522 0.366283 -0.047069 2 C 0.345816 5.070548 0.009581 -0.051474 -0.041981 0.005506 3 C -0.051475 0.009581 5.070549 0.345816 0.005506 -0.041981 4 C 0.654522 -0.051474 0.345816 4.978397 -0.047069 0.366283 5 H 0.366283 -0.041981 0.005506 -0.047069 0.592960 -0.006582 6 H -0.047069 0.005506 -0.041981 0.366283 -0.006582 0.592960 7 C -0.033693 0.347116 -0.048202 -0.017402 0.002220 0.000008 8 H 0.002431 -0.063393 0.003266 0.001584 0.000333 0.000010 9 C -0.017403 -0.048201 0.347116 -0.033692 0.000008 0.002220 10 H 0.001584 0.003266 -0.063394 0.002431 0.000010 0.000333 11 H 0.006776 -0.000011 0.370090 -0.035311 -0.000131 -0.005881 12 H -0.035311 0.370090 -0.000011 0.006776 -0.005881 -0.000131 13 C -0.033367 -0.039856 0.345633 -0.025715 -0.000176 0.003483 14 H 0.000880 0.001503 -0.033509 0.005132 0.000019 -0.000181 15 H 0.002125 0.001613 -0.030500 -0.004798 -0.000003 0.000493 16 C -0.025714 0.345633 -0.039855 -0.033368 0.003483 -0.000176 17 H 0.005132 -0.033509 0.001503 0.000880 -0.000181 0.000019 18 H -0.004798 -0.030500 0.001613 0.002125 0.000493 -0.000003 19 O 0.000846 -0.001098 -0.045176 0.002474 0.000003 -0.000051 20 O 0.002474 -0.045176 -0.001098 0.000846 -0.000051 0.000003 21 C -0.000127 0.001076 0.001076 -0.000127 0.000001 0.000001 22 H -0.000110 0.002675 0.002675 -0.000110 0.000000 0.000000 23 H 0.000015 -0.000426 -0.000426 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033693 0.002431 -0.017403 0.001584 0.006776 -0.035311 2 C 0.347116 -0.063393 -0.048201 0.003266 -0.000011 0.370090 3 C -0.048202 0.003266 0.347116 -0.063394 0.370090 -0.000011 4 C -0.017402 0.001584 -0.033692 0.002431 -0.035311 0.006776 5 H 0.002220 0.000333 0.000008 0.000010 -0.000131 -0.005881 6 H 0.000008 0.000010 0.002220 0.000333 -0.005881 -0.000131 7 C 4.895963 0.375349 0.330847 -0.036497 0.005517 -0.036973 8 H 0.375349 0.615010 -0.036497 -0.006017 -0.000168 -0.004994 9 C 0.330847 -0.036497 4.895962 0.375349 -0.036973 0.005516 10 H -0.036497 -0.006017 0.375349 0.615009 -0.004994 -0.000168 11 H 0.005517 -0.000168 -0.036973 -0.004994 0.610101 0.000000 12 H -0.036973 -0.004994 0.005516 -0.000168 0.000000 0.610101 13 C -0.024581 0.000110 -0.025786 0.006121 -0.040577 0.005162 14 H 0.002526 -0.000040 -0.009894 0.000255 -0.001200 -0.000134 15 H 0.000201 0.000008 0.004510 -0.000159 -0.002393 -0.000145 16 C -0.025786 0.006121 -0.024581 0.000110 0.005162 -0.040577 17 H -0.009894 0.000255 0.002526 -0.000040 -0.000134 -0.001200 18 H 0.004510 -0.000159 0.000201 0.000008 -0.000145 -0.002393 19 O -0.032038 0.002697 0.227048 -0.042461 0.000839 -0.000074 20 O 0.227048 -0.042461 -0.032038 0.002697 -0.000074 0.000839 21 C -0.057771 0.005694 -0.057771 0.005694 -0.000360 -0.000360 22 H 0.002013 -0.000608 0.002012 -0.000608 0.000073 0.000073 23 H 0.002830 0.000248 0.002830 0.000248 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.033367 0.000880 0.002125 -0.025714 0.005132 -0.004798 2 C -0.039856 0.001503 0.001613 0.345633 -0.033509 -0.030500 3 C 0.345633 -0.033509 -0.030500 -0.039855 0.001503 0.001613 4 C -0.025715 0.005132 -0.004798 -0.033368 0.000880 0.002125 5 H -0.000176 0.000019 -0.000003 0.003483 -0.000181 0.000493 6 H 0.003483 -0.000181 0.000493 -0.000176 0.000019 -0.000003 7 C -0.024581 0.002526 0.000201 -0.025786 -0.009894 0.004510 8 H 0.000110 -0.000040 0.000008 0.006121 0.000255 -0.000159 9 C -0.025786 -0.009894 0.004510 -0.024581 0.002526 0.000201 10 H 0.006121 0.000255 -0.000159 0.000110 -0.000040 0.000008 11 H -0.040577 -0.001200 -0.002393 0.005162 -0.000134 -0.000145 12 H 0.005162 -0.000134 -0.000145 -0.040577 -0.001200 -0.002393 13 C 5.086298 0.362107 0.368588 0.357692 -0.032808 -0.030335 14 H 0.362107 0.587263 -0.035696 -0.032808 -0.009996 0.004162 15 H 0.368588 -0.035696 0.591211 -0.030335 0.004162 -0.010652 16 C 0.357692 -0.032808 -0.030335 5.086299 0.362107 0.368588 17 H -0.032808 -0.009996 0.004162 0.362107 0.587262 -0.035696 18 H -0.030335 0.004162 -0.010652 0.368588 -0.035696 0.591211 19 O -0.001634 0.009462 0.000158 0.000883 -0.000389 -0.000019 20 O 0.000883 -0.000389 -0.000019 -0.001634 0.009463 0.000158 21 C 0.000601 -0.000480 0.000015 0.000601 -0.000480 0.000015 22 H -0.001133 0.000190 0.000022 -0.001133 0.000190 0.000022 23 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 19 20 21 22 23 1 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 2 C -0.001098 -0.045176 0.001076 0.002675 -0.000426 3 C -0.045176 -0.001098 0.001076 0.002675 -0.000426 4 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 5 H 0.000003 -0.000051 0.000001 0.000000 0.000000 6 H -0.000051 0.000003 0.000001 0.000000 0.000000 7 C -0.032038 0.227048 -0.057771 0.002013 0.002830 8 H 0.002697 -0.042461 0.005694 -0.000608 0.000248 9 C 0.227048 -0.032038 -0.057771 0.002012 0.002830 10 H -0.042461 0.002697 0.005694 -0.000608 0.000248 11 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 12 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 13 C -0.001634 0.000883 0.000601 -0.001133 0.000148 14 H 0.009462 -0.000389 -0.000480 0.000190 0.000119 15 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 16 C 0.000883 -0.001634 0.000601 -0.001133 0.000148 17 H -0.000389 0.009463 -0.000480 0.000190 0.000119 18 H -0.000019 0.000158 0.000015 0.000022 -0.000002 19 O 8.257474 -0.048508 0.264208 -0.053405 -0.033600 20 O -0.048508 8.257475 0.264207 -0.053405 -0.033600 21 C 0.264208 0.264207 4.641960 0.352789 0.373222 22 H -0.053405 -0.053405 0.352789 0.701779 -0.073482 23 H -0.033600 -0.033600 0.373222 -0.073482 0.617889 Mulliken charges: 1 1 C -0.118214 2 C -0.148797 3 C -0.148797 4 C -0.118215 5 H 0.130735 6 H 0.130735 7 C 0.126688 8 H 0.141225 9 C 0.126689 10 H 0.141225 11 H 0.129801 12 H 0.129801 13 C -0.280859 14 H 0.150711 15 H 0.141595 16 C -0.280859 17 H 0.150712 18 H 0.141595 19 O -0.507640 20 O -0.507640 21 C 0.206315 22 H 0.119482 23 H 0.143710 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012520 2 C -0.018996 3 C -0.018996 4 C 0.012520 7 C 0.267913 9 C 0.267914 13 C 0.011448 16 C 0.011448 19 O -0.507640 20 O -0.507640 21 C 0.469507 Electronic spatial extent (au): = 1323.8363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4598 YY= -66.6804 ZZ= -63.5026 XY= 0.0000 XZ= -2.2498 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7995 ZZ= 1.3783 XY= 0.0000 XZ= -2.2498 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0229 YYY= -0.0001 ZZZ= -2.8512 XYY= 8.7965 XXY= 0.0000 XXZ= 1.5949 XZZ= -5.9707 YZZ= 0.0001 YYZ= -2.2180 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6980 YYYY= -446.1380 ZZZZ= -383.2122 XXXY= -0.0004 XXXZ= -18.3465 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= 7.7473 ZZZY= -0.0002 XXYY= -234.1629 XXZZ= -209.6011 YYZZ= -135.8000 XXYZ= -0.0001 YYXZ= -4.0966 ZZXY= 0.0002 N-N= 6.768650790576D+02 E-N=-2.518922375413D+03 KE= 4.960157390801D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025933 3 O -10.276277 15.888567 4 O -10.237983 15.886701 5 O -10.237800 15.895173 6 O -10.192159 15.895091 7 O -10.192131 15.885741 8 O -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182571 15.882785 11 O -10.182388 15.889138 12 O -1.082178 2.272903 13 O -0.991856 2.736009 14 O -0.862673 1.369833 15 O -0.752367 1.586287 16 O -0.749561 1.504885 17 O -0.741182 1.507961 18 O -0.641570 1.710405 19 O -0.618470 1.581061 20 O -0.592237 1.505137 21 O -0.587799 1.480911 22 O -0.527941 1.019405 23 O -0.509546 1.090733 24 O -0.497701 1.537376 25 O -0.485261 1.473042 26 O -0.448348 1.147931 27 O -0.437963 1.530528 28 O -0.433314 1.390935 29 O -0.405296 1.380801 30 O -0.405045 1.341059 31 O -0.394953 1.177184 32 O -0.386049 1.201118 33 O -0.376009 1.489380 34 O -0.351925 1.595997 35 O -0.335970 2.232306 36 O -0.323676 1.652735 37 O -0.307107 1.458555 38 O -0.299961 1.564029 39 O -0.262197 2.081979 40 O -0.261261 1.597134 41 O -0.237735 1.751468 42 V 0.012001 1.420131 43 V 0.081308 0.928633 44 V 0.101525 1.057243 45 V 0.109085 0.991362 46 V 0.130885 1.874995 47 V 0.135916 1.155912 48 V 0.140622 1.546448 49 V 0.144994 1.066035 50 V 0.154699 1.194911 51 V 0.171914 1.351365 52 V 0.173280 1.563172 53 V 0.176102 1.276553 54 V 0.202035 1.723155 55 V 0.205304 1.205818 56 V 0.210667 1.601293 57 V 0.220243 1.666731 58 V 0.223652 1.690861 59 V 0.227627 1.186318 60 V 0.239906 1.564311 61 V 0.246744 1.897546 62 V 0.255221 1.660890 63 V 0.280589 1.671456 64 V 0.317096 2.495813 65 V 0.345307 1.893883 66 V 0.398420 2.188077 67 V 0.422390 2.115039 68 V 0.487672 1.683431 69 V 0.500291 1.874977 70 V 0.516241 1.797111 71 V 0.538632 1.935793 72 V 0.552038 2.649890 73 V 0.555048 2.022791 74 V 0.564200 2.301581 75 V 0.595793 2.315348 76 V 0.595977 2.435885 77 V 0.611270 2.342558 78 V 0.622505 2.207559 79 V 0.635244 2.521465 80 V 0.640668 2.283227 81 V 0.667165 2.358615 82 V 0.675206 2.460649 83 V 0.678649 2.701696 84 V 0.710876 2.371460 85 V 0.711421 2.257602 86 V 0.768237 2.206837 87 V 0.784683 2.153924 88 V 0.807886 2.693040 89 V 0.810953 2.249225 90 V 0.825025 2.395185 91 V 0.831578 2.609374 92 V 0.845348 2.784478 93 V 0.848273 2.792935 94 V 0.852546 2.492534 95 V 0.864612 2.688591 96 V 0.867537 2.607173 97 V 0.880279 2.586382 98 V 0.899000 2.533278 99 V 0.916035 2.689561 100 V 0.920731 2.403186 101 V 0.933708 2.518196 102 V 0.940890 2.862100 103 V 0.948589 2.797676 104 V 0.963654 2.540172 105 V 1.026821 2.599976 106 V 1.032057 2.802274 107 V 1.087934 2.312707 108 V 1.106551 2.872540 109 V 1.112242 3.112487 110 V 1.160048 2.386149 111 V 1.174791 2.557212 112 V 1.198246 2.562496 113 V 1.213516 2.288459 114 V 1.256045 2.482528 115 V 1.304691 2.609020 116 V 1.330205 2.550718 117 V 1.373056 2.938939 118 V 1.392207 2.868377 119 V 1.485237 2.626408 120 V 1.488909 2.678650 121 V 1.532443 2.725633 122 V 1.583313 2.743488 123 V 1.608995 2.758673 124 V 1.626638 2.900402 125 V 1.638738 2.834855 126 V 1.671436 2.897491 127 V 1.699201 2.985528 128 V 1.712287 3.009318 129 V 1.743285 2.988663 130 V 1.766138 3.038818 131 V 1.771460 3.106078 132 V 1.781175 3.047475 133 V 1.835457 3.347815 134 V 1.837235 3.057168 135 V 1.871272 3.326254 136 V 1.905989 3.274546 137 V 1.925467 3.387350 138 V 1.932741 3.290484 139 V 1.997073 3.524995 140 V 2.011353 3.877149 141 V 2.014799 3.693327 142 V 2.021783 3.390629 143 V 2.051475 3.637625 144 V 2.056796 3.502474 145 V 2.072631 3.515844 146 V 2.096435 3.527799 147 V 2.124974 3.542156 148 V 2.129598 3.629523 149 V 2.187378 3.452641 150 V 2.210559 3.741692 151 V 2.216164 3.874030 152 V 2.244083 3.805959 153 V 2.263053 3.674958 154 V 2.310618 3.759561 155 V 2.366546 3.767898 156 V 2.373209 3.814505 157 V 2.391228 3.785350 158 V 2.412333 3.733809 159 V 2.441145 4.009336 160 V 2.463030 3.895637 161 V 2.468381 3.929060 162 V 2.488339 3.944728 163 V 2.544565 3.988164 164 V 2.572866 4.036112 165 V 2.623857 4.313205 166 V 2.669987 4.162916 167 V 2.676457 4.200246 168 V 2.695470 4.183637 169 V 2.706655 4.236213 170 V 2.726969 4.238460 171 V 2.777134 4.474575 172 V 2.821743 4.340479 173 V 2.825682 4.374269 174 V 2.868957 4.647958 175 V 2.898675 4.626143 176 V 2.926772 4.663689 177 V 2.990723 4.591566 178 V 3.155954 5.126539 179 V 4.018666 10.853954 180 V 4.174555 10.154311 181 V 4.213956 10.609869 182 V 4.268067 10.215057 183 V 4.274132 10.388647 184 V 4.414557 10.638119 185 V 4.428030 10.558978 186 V 4.560060 10.554816 187 V 4.564672 10.637062 188 V 4.712798 11.132474 189 V 5.031563 12.107941 Total kinetic energy from orbitals= 4.960157390801D+02 1|1| IMPERIAL COLLEGE-CHWS-137|FOpt|RB3LYP|6-31G(d)|C9H12O2|BT1215|04- Mar-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity gfprint integr al=grid=ultrafine pop=full||Title Card Required||0,1|C,2.0138932767,0. 669682053,-0.6656199765|C,0.7919815767,1.2956848947,-0.0258693599|C,0. 7918679559,-1.2957419873,-0.0258820525|C,2.0138333998,-0.669840211,-0. 6656285898|H,2.8196411765,1.275639564,-1.071694788|H,2.8195361938,-1.2 758641201,-1.0716938925|C,-0.4328712633,0.7773426398,-0.824068101|H,-0 .4057459524,1.1855754179,-1.8390823735|C,-0.4329375322,-0.7772855599,- 0.8240792576|H,-0.4058390076,-1.1855066441,-1.8390988395|H,0.815997673 3,-2.3893155243,-0.0484274707|H,0.816206567,2.389256481,-0.0484059463| C,0.6942963444,-0.7773355661,1.4359151483|H,-0.2153457841,-1.176832688 3,1.8960151306|H,1.5404455855,-1.168465733,2.0095280723|C,0.6943659381 ,0.7772736504,1.4359226707|H,-0.2152400894,1.1768466693,1.8960270908|H ,1.5405511006,1.1683216756,2.0095384431|O,-1.6908888276,-1.1448522052, -0.2566963617|O,-1.690786113,1.1450091918,-0.2566670224|C,-2.296206826 6,0.000098286,0.306706259|H,-2.1767953547,0.0000805249,1.4029691765|H, -3.3644450374,0.0001471909,0.0572260405||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-500.58488|RMSD=8.139e-009|RMSF=5.772e-005|Dipole=0.5490432,- 0.0000251,0.042721|Quadrupole=0.316967,-1.3378515,1.0208844,-0.0000657 ,-1.6734967,0.0000185|PG=C01 [X(C9H12O2)]||@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 8 minutes 36.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 04 19:00:44 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone Prod Opt B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0138932767,0.669682053,-0.6656199765 C,0,0.7919815767,1.2956848947,-0.0258693599 C,0,0.7918679559,-1.2957419873,-0.0258820525 C,0,2.0138333998,-0.669840211,-0.6656285898 H,0,2.8196411765,1.275639564,-1.071694788 H,0,2.8195361938,-1.2758641201,-1.0716938925 C,0,-0.4328712633,0.7773426398,-0.824068101 H,0,-0.4057459524,1.1855754179,-1.8390823735 C,0,-0.4329375322,-0.7772855599,-0.8240792576 H,0,-0.4058390076,-1.1855066441,-1.8390988395 H,0,0.8159976733,-2.3893155243,-0.0484274707 H,0,0.816206567,2.389256481,-0.0484059463 C,0,0.6942963444,-0.7773355661,1.4359151483 H,0,-0.2153457841,-1.1768326883,1.8960151306 H,0,1.5404455855,-1.168465733,2.0095280723 C,0,0.6943659381,0.7772736504,1.4359226707 H,0,-0.2152400894,1.1768466693,1.8960270908 H,0,1.5405511006,1.1683216756,2.0095384431 O,0,-1.6908888276,-1.1448522052,-0.2566963617 O,0,-1.690786113,1.1450091918,-0.2566670224 C,0,-2.2962068266,0.000098286,0.306706259 H,0,-2.1767953547,0.0000805249,1.4029691765 H,0,-3.3644450374,0.0001471909,0.0572260405 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3395 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5511 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0941 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5541 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5147 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5541 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0944 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5546 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4281 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0944 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4281 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0949 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0945 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5546 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0949 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0945 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1027 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4098 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.6976 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.8865 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 106.3536 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.7395 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.065 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.9316 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 108.842 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 110.7443 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 106.3534 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.7395 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.0651 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.9316 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 108.8421 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 110.7442 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4098 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 123.8865 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.6976 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4537 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5241 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 113.8948 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.9023 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 107.1154 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 104.9168 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5241 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.4536 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 113.8951 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9023 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 104.9168 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 107.1153 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.0097 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.9787 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.4864 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.9576 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.4024 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.9354 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.4864 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.0097 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.9788 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.4024 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.9353 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.9577 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 109.1086 calculate D2E/DX2 analytically ! ! A44 A(7,20,21) 109.1086 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.3198 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.496 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.0669 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.4958 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.0671 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.3619 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -58.9588 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.5027 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.7682 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.9061 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 1.3622 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -121.3669 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0002 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.1123 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.1133 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0012 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -67.1498 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 55.8742 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 172.9919 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 55.1882 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2122 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -64.6701 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 176.6441 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -60.3319 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 56.7857 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7942 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.8891 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.7063 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 60.3083 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -61.7866 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -178.1912 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.7331 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.172 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.2326 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 58.9592 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -121.9071 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.503 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -1.3633 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.7678 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 121.3659 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -55.8747 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 67.1492 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -172.9925 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2126 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -55.1887 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 64.6696 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 60.3316 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -176.6445 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -56.7862 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.889 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.7065 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.794 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 61.7866 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 178.1911 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -60.3084 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.172 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.2324 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.733 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0003 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -121.5611 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 122.6311 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 121.5618 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0005 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -115.8073 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -122.6303 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 115.8084 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) 0.0006 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -108.3176 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 130.513 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 11.438 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 108.3167 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -11.439 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -130.5139 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0001 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.6506 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.3136 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.6505 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 119.0358 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.3138 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -119.0357 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0001 calculate D2E/DX2 analytically ! ! D77 D(9,19,21,20) 19.1042 calculate D2E/DX2 analytically ! ! D78 D(9,19,21,22) -102.0623 calculate D2E/DX2 analytically ! ! D79 D(9,19,21,23) 137.6936 calculate D2E/DX2 analytically ! ! D80 D(7,20,21,19) -19.1038 calculate D2E/DX2 analytically ! ! D81 D(7,20,21,22) 102.0628 calculate D2E/DX2 analytically ! ! D82 D(7,20,21,23) -137.6931 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013893 0.669682 -0.665620 2 6 0 0.791982 1.295685 -0.025869 3 6 0 0.791868 -1.295742 -0.025882 4 6 0 2.013833 -0.669840 -0.665629 5 1 0 2.819641 1.275640 -1.071695 6 1 0 2.819536 -1.275864 -1.071694 7 6 0 -0.432871 0.777343 -0.824068 8 1 0 -0.405746 1.185575 -1.839082 9 6 0 -0.432938 -0.777286 -0.824079 10 1 0 -0.405839 -1.185507 -1.839099 11 1 0 0.815998 -2.389316 -0.048427 12 1 0 0.816207 2.389256 -0.048406 13 6 0 0.694296 -0.777336 1.435915 14 1 0 -0.215346 -1.176833 1.896015 15 1 0 1.540446 -1.168466 2.009528 16 6 0 0.694366 0.777274 1.435923 17 1 0 -0.215240 1.176847 1.896027 18 1 0 1.540551 1.168322 2.009538 19 8 0 -1.690889 -1.144852 -0.256696 20 8 0 -1.690786 1.145009 -0.256667 21 6 0 -2.296207 0.000098 0.306706 22 1 0 -2.176795 0.000081 1.402969 23 1 0 -3.364445 0.000147 0.057226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514671 0.000000 3 C 2.401146 2.591427 0.000000 4 C 1.339522 2.401146 1.514671 0.000000 5 H 1.086881 2.281569 3.437672 2.144553 0.000000 6 H 2.144553 3.437672 2.281569 1.086881 2.551504 7 C 2.454252 1.551149 2.536684 2.847070 3.299766 8 H 2.738214 2.175871 3.298319 3.267097 3.316642 9 C 2.847070 2.536685 1.551149 2.454249 3.854229 10 H 3.267091 3.298316 2.175870 2.738204 4.129149 11 H 3.342656 3.685148 1.094072 2.184569 4.300414 12 H 2.184569 1.094072 3.685148 3.342656 2.510182 13 C 2.872568 2.538458 1.554065 2.483791 3.875552 14 H 3.865372 3.289634 2.173087 3.433409 4.902353 15 H 3.280146 3.282542 2.172432 2.762098 4.135689 16 C 2.483789 1.554064 2.538459 2.872569 3.324652 17 H 3.433408 2.173086 3.289635 3.865372 4.245897 18 H 2.762095 2.172432 3.282541 3.280145 3.337902 19 O 4.145499 3.489147 2.498024 3.757370 5.183424 20 O 3.757370 2.498020 3.489140 4.145496 4.585334 21 C 4.468862 3.365421 3.365416 4.468859 5.449669 22 H 4.721154 3.540312 3.540301 4.721150 5.719737 23 H 5.467843 4.354447 4.354443 5.467841 6.414380 6 7 8 9 10 6 H 0.000000 7 C 3.854235 0.000000 8 H 4.129166 1.094369 0.000000 9 C 3.299770 1.554628 2.209931 0.000000 10 H 3.316643 2.209931 2.371082 1.094369 0.000000 11 H 2.510182 3.491277 4.180783 2.181769 2.479626 12 H 4.300414 2.181768 2.479625 3.491277 4.180778 13 C 3.324647 2.965646 3.973502 2.525516 3.478882 14 H 4.245894 3.356333 4.423593 2.757879 3.739979 15 H 3.337894 3.963511 4.913346 3.475139 4.312800 16 C 3.875547 2.525514 3.478881 2.965649 3.973503 17 H 4.902349 2.757877 3.739975 3.356338 4.423597 18 H 4.135679 3.475138 4.312801 3.963513 4.913344 19 O 4.585337 2.366295 3.096196 1.428100 2.038873 20 O 5.183426 1.428101 2.038875 2.366296 3.096205 21 C 5.449669 2.314040 3.095740 2.314038 3.095744 22 H 5.719731 2.933446 3.879808 2.933442 3.879808 23 H 6.414381 3.158297 3.708790 3.158297 3.708797 11 12 13 14 15 11 H 0.000000 12 H 4.778572 0.000000 13 C 2.194667 3.499339 0.000000 14 H 2.512895 4.190688 1.094869 0.000000 15 H 2.500096 4.173368 1.094524 1.759477 0.000000 16 C 3.499339 2.194667 1.554609 2.204040 2.197903 17 H 4.190688 2.512895 2.204039 2.353679 2.931860 18 H 4.173366 2.500098 2.197902 2.931861 2.336787 19 O 2.806518 4.338068 2.947730 2.610061 3.946879 20 O 4.338062 2.806517 3.499837 3.493124 4.574786 21 C 3.939700 3.939708 3.289776 2.870723 4.357183 22 H 4.095434 4.095450 2.974664 2.339979 3.943513 23 H 4.816305 4.816311 4.356449 3.831873 5.406948 16 17 18 19 20 16 C 0.000000 17 H 1.094869 0.000000 18 H 1.094524 1.759477 0.000000 19 O 3.499852 3.493142 4.574800 0.000000 20 O 2.947718 2.610046 3.946868 2.289861 0.000000 21 C 3.289781 2.870732 4.357189 1.412354 1.412354 22 H 2.974673 2.339997 3.943524 2.073998 2.073996 23 H 4.356452 3.831880 5.406953 2.051916 2.051919 21 22 23 21 C 0.000000 22 H 1.102747 0.000000 23 H 1.096984 1.794864 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 2.018646 0.669751 -0.669544 2 6 0 0.797446 1.295713 -0.028396 3 6 0 0.797439 -1.295714 -0.028372 4 6 0 2.018642 -0.669771 -0.669534 5 1 0 2.823901 1.275737 -1.076555 6 1 0 2.823901 -1.275767 -1.076518 7 6 0 -0.428304 0.777308 -0.825176 8 1 0 -0.402364 1.185528 -1.840227 9 6 0 -0.428306 -0.777320 -0.825166 10 1 0 -0.402359 -1.185554 -1.840210 11 1 0 0.821588 -2.389287 -0.050930 12 1 0 0.821599 2.389285 -0.050975 13 6 0 0.701529 -0.777292 1.433529 14 1 0 -0.207566 -1.176820 1.894682 15 1 0 1.548355 -1.168379 2.006173 16 6 0 0.701535 0.777318 1.433515 17 1 0 -0.207558 1.176859 1.894661 18 1 0 1.548364 1.168409 2.006151 19 8 0 -1.685588 -1.144931 -0.256330 20 8 0 -1.685580 1.144931 -0.256332 21 6 0 -2.290304 0.000003 0.307754 22 1 0 -2.169630 0.000005 1.403878 23 1 0 -3.358829 0.000004 0.059503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115108 1.1809858 1.0821727 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.814687990876 1.265646691247 -1.265254558211 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 3.814687990876 1.265646691247 -1.265254558211 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 3.814687990876 1.265646691247 -1.265254558211 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.814687990876 1.265646691247 -1.265254558211 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.506954004360 2.448541872270 -0.053659738053 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 1.506954004360 2.448541872270 -0.053659738053 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 1.506954004360 2.448541872270 -0.053659738053 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.506954004360 2.448541872270 -0.053659738053 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.506942075941 -2.448545232646 -0.053615473125 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 1.506942075941 -2.448545232646 -0.053615473125 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 1.506942075941 -2.448545232646 -0.053615473125 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.506942075941 -2.448545232646 -0.053615473125 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.814679655429 -1.265683539097 -1.265235553431 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 3.814679655429 -1.265683539097 -1.265235553431 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 3.814679655429 -1.265683539097 -1.265235553431 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.814679655429 -1.265683539097 -1.265235553431 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.336398897326 2.410792776905 -2.034393250505 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 5.336398897326 2.410792776905 -2.034393250505 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.336400197561 -2.410850416730 -2.034324374231 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 5.336400197561 -2.410850416730 -2.034324374231 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -0.809377003769 1.468900127662 -1.559357166756 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -0.809377003769 1.468900127662 -1.559357166756 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -0.809377003769 1.468900127662 -1.559357166756 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -0.809377003769 1.468900127662 -1.559357166756 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.760358007664 2.240323670973 -3.477524622052 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.760358007664 2.240323670973 -3.477524622052 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -0.809380589265 -1.468921410974 -1.559337309429 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -0.809380589265 -1.468921410974 -1.559337309429 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -0.809380589265 -1.468921410974 -1.559337309429 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -0.809380589265 -1.468921410974 -1.559337309429 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.760348325669 -2.240372068107 -3.477493314770 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.760348325669 -2.240372068107 -3.477493314770 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.552577135491 -4.515098427581 -0.096243914131 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.552577135491 -4.515098427581 -0.096243914131 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.552597951529 4.515093976891 -0.096329090969 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 1.552597951529 4.515093976891 -0.096329090969 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.325698525332 -1.468868213428 2.708977755977 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 1.325698525332 -1.468868213428 2.708977755977 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 1.325698525332 -1.468868213428 2.708977755977 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.325698525332 -1.468868213428 2.708977755977 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.392242502094 -2.223867412545 3.580429789074 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.392242502094 -2.223867412545 3.580429789074 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.925966453242 -2.207915810294 3.791117613645 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 2.925966453242 -2.207915810294 3.791117613645 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.325708387181 1.468917452088 2.708951024229 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 1.325708387181 1.468917452088 2.708951024229 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 1.325708387181 1.468917452088 2.708951024229 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.325708387181 1.468917452088 2.708951024229 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.392226946688 2.223941982149 3.580390396231 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.392226946688 2.223941982149 3.580390396231 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.925982987663 2.207972426994 3.791075660969 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 2.925982987663 2.207972426994 3.791075660969 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.185299191565 -2.163605177439 -0.484393085039 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.185299191565 -2.163605177439 -0.484393085039 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.185299191565 -2.163605177439 -0.484393085039 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.185299191565 -2.163605177439 -0.484393085039 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.185284235335 2.163605749877 -0.484397955060 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.185284235335 2.163605749877 -0.484397955060 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.185284235335 2.163605749877 -0.484397955060 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.185284235335 2.163605749877 -0.484397955060 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.328047450365 0.000005164684 0.581569848093 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.328047450365 0.000005164684 0.581569848093 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.328047450365 0.000005164684 0.581569848093 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.328047450365 0.000005164684 0.581569848093 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.100007412676 0.000009809248 2.652945347869 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.100007412676 0.000009809248 2.652945347869 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.347266587139 0.000007441761 0.112445103891 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.347266587139 0.000007441761 0.112445103891 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8650790576 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone Prod Opt 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879981 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0092 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= 7.58D+01 3.95D+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= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-13 6.04D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 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 -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33021 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48524 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92677 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01867 4.17456 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S -0.00002 0.00002 -0.00003 -0.00009 0.00008 2 2S -0.00011 0.00009 -0.00009 -0.00022 0.00022 3 2PX 0.00003 -0.00002 0.00002 0.00007 -0.00009 4 2PY -0.00001 -0.00001 0.00005 0.00002 0.00004 5 2PZ -0.00001 0.00000 0.00002 -0.00002 0.00011 6 3S 0.00100 -0.00048 0.00015 0.00059 0.00006 7 3PX -0.00058 0.00026 -0.00033 -0.00023 0.00018 8 3PY -0.00029 -0.00005 -0.00029 0.00011 -0.00053 9 3PZ 0.00019 -0.00005 0.00014 0.00008 -0.00009 10 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 11 4YY -0.00003 0.00003 -0.00002 -0.00005 0.00014 12 4ZZ -0.00005 0.00006 -0.00003 -0.00011 0.00012 13 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 14 4XZ -0.00001 0.00000 -0.00002 0.00004 -0.00006 15 4YZ 0.00001 0.00000 0.00000 0.00006 -0.00003 16 2 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 17 2S -0.00001 0.00004 0.00020 -0.00023 0.00056 18 2PX 0.00003 -0.00005 0.00000 0.00008 0.00023 19 2PY 0.00001 0.00000 -0.00004 0.00006 -0.00005 20 2PZ -0.00001 0.00001 0.00003 -0.00001 0.00025 21 3S -0.00048 0.00013 -0.00126 0.00329 -0.00682 22 3PX -0.00014 0.00026 0.00031 -0.00184 0.00257 23 3PY 0.00019 -0.00003 0.00080 -0.00067 0.00225 24 3PZ -0.00003 -0.00025 -0.00064 -0.00045 0.00021 25 4XX -0.00002 0.00000 0.00002 -0.00023 0.00014 26 4YY -0.00002 0.00002 0.00003 -0.00012 0.00023 27 4ZZ -0.00001 0.00002 0.00004 -0.00023 0.00025 28 4XY 0.00002 -0.00003 -0.00003 0.00002 -0.00006 29 4XZ 0.00002 0.00000 0.00004 -0.00006 0.00006 30 4YZ 0.00001 0.00000 0.00002 -0.00003 0.00001 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 32 2S 0.00002 0.00004 0.00020 -0.00022 -0.00056 33 2PX -0.00003 -0.00005 0.00000 0.00008 -0.00023 34 2PY 0.00001 0.00000 0.00004 -0.00006 -0.00005 35 2PZ 0.00001 0.00001 0.00003 -0.00001 -0.00025 36 3S 0.00048 0.00011 -0.00126 0.00328 0.00682 37 3PX 0.00015 0.00026 0.00031 -0.00184 -0.00257 38 3PY 0.00019 0.00002 -0.00080 0.00067 0.00225 39 3PZ 0.00002 -0.00026 -0.00064 -0.00045 -0.00021 40 4XX 0.00002 0.00000 0.00002 -0.00023 -0.00014 41 4YY 0.00002 0.00002 0.00003 -0.00012 -0.00023 42 4ZZ 0.00001 0.00002 0.00004 -0.00023 -0.00025 43 4XY 0.00002 0.00003 0.00003 -0.00002 -0.00006 44 4XZ -0.00002 0.00000 0.00004 -0.00006 -0.00006 45 4YZ 0.00001 0.00000 -0.00002 0.00003 0.00001 46 4 C 1S 0.00002 0.00002 -0.00003 -0.00009 -0.00008 47 2S 0.00011 0.00009 -0.00009 -0.00022 -0.00022 48 2PX -0.00003 -0.00002 0.00002 0.00007 0.00009 49 2PY -0.00001 0.00001 -0.00005 -0.00002 0.00004 50 2PZ 0.00000 0.00000 0.00002 -0.00002 -0.00011 51 3S -0.00102 -0.00044 0.00015 0.00059 -0.00006 52 3PX 0.00059 0.00024 -0.00033 -0.00023 -0.00018 53 3PY -0.00029 0.00006 0.00029 -0.00011 -0.00053 54 3PZ -0.00019 -0.00004 0.00014 0.00008 0.00009 55 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 56 4YY 0.00003 0.00002 -0.00002 -0.00005 -0.00014 57 4ZZ 0.00005 0.00006 -0.00003 -0.00011 -0.00012 58 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 59 4XZ 0.00001 0.00000 -0.00002 0.00004 0.00006 60 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00003 61 5 H 1S 0.00002 0.00001 0.00004 0.00001 0.00001 62 2S 0.00017 -0.00004 0.00018 0.00000 0.00004 63 6 H 1S -0.00002 0.00001 0.00004 0.00001 -0.00001 64 2S -0.00017 -0.00004 0.00018 0.00000 -0.00004 65 7 C 1S -0.00001 0.00000 -0.00016 0.70228 -0.70252 66 2S -0.00011 0.00018 -0.00039 0.03512 -0.03656 67 2PX 0.00025 -0.00020 -0.00001 -0.00041 0.00030 68 2PY -0.00009 0.00009 0.00015 -0.00009 -0.00004 69 2PZ -0.00010 0.00008 -0.00001 0.00042 -0.00051 70 3S 0.00166 -0.00129 0.00126 -0.01053 0.02625 71 3PX -0.00127 0.00069 -0.00074 -0.00038 0.00034 72 3PY 0.00023 -0.00038 -0.00050 -0.00064 -0.00514 73 3PZ 0.00051 -0.00016 0.00090 -0.00151 0.00480 74 4XX -0.00018 0.00012 0.00011 -0.00614 0.00587 75 4YY -0.00010 0.00002 -0.00007 -0.00643 0.00582 76 4ZZ -0.00004 0.00002 -0.00005 -0.00608 0.00569 77 4XY 0.00006 -0.00007 0.00003 -0.00006 -0.00001 78 4XZ 0.00006 -0.00006 -0.00014 -0.00009 0.00006 79 4YZ -0.00002 0.00004 -0.00001 -0.00011 -0.00003 80 8 H 1S -0.00007 0.00008 0.00005 -0.00019 -0.00015 81 2S 0.00002 0.00009 0.00025 0.00147 -0.00095 82 9 C 1S 0.00001 0.00000 -0.00016 0.70215 0.70265 83 2S 0.00011 0.00018 -0.00039 0.03511 0.03657 84 2PX -0.00025 -0.00019 -0.00001 -0.00041 -0.00030 85 2PY -0.00009 -0.00009 -0.00015 0.00009 -0.00004 86 2PZ 0.00011 0.00007 -0.00001 0.00042 0.00051 87 3S -0.00171 -0.00122 0.00126 -0.01052 -0.02626 88 3PX 0.00129 0.00064 -0.00074 -0.00038 -0.00034 89 3PY 0.00025 0.00037 0.00050 0.00064 -0.00514 90 3PZ -0.00052 -0.00014 0.00090 -0.00151 -0.00480 91 4XX 0.00018 0.00011 0.00011 -0.00614 -0.00587 92 4YY 0.00010 0.00001 -0.00007 -0.00643 -0.00582 93 4ZZ 0.00004 0.00002 -0.00005 -0.00608 -0.00569 94 4XY 0.00006 0.00007 -0.00003 0.00006 -0.00001 95 4XZ -0.00007 -0.00005 -0.00014 -0.00009 -0.00006 96 4YZ -0.00003 -0.00004 0.00001 0.00011 -0.00003 97 10 H 1S 0.00007 0.00008 0.00005 -0.00019 0.00015 98 2S -0.00001 0.00009 0.00025 0.00147 0.00095 99 11 H 1S 0.00001 0.00001 0.00000 -0.00014 -0.00010 100 2S 0.00004 0.00001 -0.00026 0.00016 0.00019 101 12 H 1S -0.00001 0.00001 0.00000 -0.00014 0.00010 102 2S -0.00004 0.00002 -0.00026 0.00016 -0.00019 103 13 C 1S 0.00001 -0.00001 -0.00005 -0.00010 -0.00017 104 2S 0.00001 -0.00007 -0.00012 -0.00020 -0.00046 105 2PX -0.00005 -0.00001 0.00010 0.00012 0.00015 106 2PY 0.00000 -0.00003 -0.00004 -0.00004 0.00004 107 2PZ -0.00003 -0.00002 0.00000 0.00015 0.00026 108 3S -0.00012 0.00038 0.00102 0.00002 0.00081 109 3PX 0.00018 -0.00008 -0.00031 -0.00055 -0.00164 110 3PY -0.00009 -0.00003 -0.00011 0.00016 0.00106 111 3PZ 0.00022 -0.00006 -0.00051 -0.00019 -0.00037 112 4XX 0.00003 -0.00002 -0.00008 -0.00006 -0.00011 113 4YY 0.00001 -0.00002 -0.00006 -0.00010 -0.00014 114 4ZZ 0.00001 -0.00002 0.00000 -0.00006 -0.00016 115 4XY 0.00001 0.00000 0.00004 -0.00002 -0.00008 116 4XZ 0.00003 0.00002 -0.00002 0.00005 0.00005 117 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 118 14 H 1S 0.00008 0.00002 -0.00009 -0.00002 -0.00019 119 2S -0.00010 -0.00017 -0.00016 -0.00039 -0.00046 120 15 H 1S -0.00003 -0.00002 0.00000 0.00003 0.00009 121 2S -0.00013 -0.00001 0.00017 0.00048 0.00100 122 16 C 1S -0.00001 -0.00001 -0.00005 -0.00010 0.00017 123 2S -0.00001 -0.00007 -0.00012 -0.00020 0.00046 124 2PX 0.00005 -0.00001 0.00010 0.00012 -0.00015 125 2PY 0.00000 0.00003 0.00004 0.00004 0.00004 126 2PZ 0.00003 -0.00002 0.00000 0.00015 -0.00026 127 3S 0.00013 0.00038 0.00102 0.00002 -0.00081 128 3PX -0.00018 -0.00007 -0.00031 -0.00055 0.00164 129 3PY -0.00008 0.00003 0.00011 -0.00016 0.00106 130 3PZ -0.00022 -0.00005 -0.00051 -0.00019 0.00037 131 4XX -0.00003 -0.00002 -0.00008 -0.00006 0.00011 132 4YY -0.00002 -0.00002 -0.00006 -0.00010 0.00014 133 4ZZ -0.00001 -0.00002 0.00000 -0.00006 0.00016 134 4XY 0.00001 0.00000 -0.00004 0.00002 -0.00008 135 4XZ -0.00002 0.00002 -0.00002 0.00005 -0.00005 136 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 137 17 H 1S -0.00007 0.00003 -0.00009 -0.00002 0.00019 138 2S 0.00009 -0.00017 -0.00016 -0.00039 0.00046 139 18 H 1S 0.00003 -0.00002 0.00000 0.00003 -0.00009 140 2S 0.00013 -0.00001 0.00017 0.00048 -0.00100 141 19 O 1S 0.71575 0.68786 -0.00008 -0.00007 -0.00019 142 2S 0.01850 0.01786 -0.00003 -0.00010 -0.00066 143 2PX 0.00023 0.00022 0.00010 -0.00009 -0.00006 144 2PY 0.00061 0.00055 -0.00002 0.00001 -0.00002 145 2PZ 0.00004 0.00006 -0.00006 0.00005 0.00000 146 3S 0.00968 0.00915 0.00133 0.00109 0.00555 147 3PX 0.00034 0.00020 -0.00062 0.00055 0.00151 148 3PY 0.00023 0.00038 -0.00027 -0.00042 0.00060 149 3PZ -0.00007 -0.00009 0.00032 -0.00027 -0.00005 150 4XX -0.00597 -0.00571 -0.00018 -0.00036 -0.00054 151 4YY -0.00596 -0.00580 -0.00050 -0.00005 -0.00049 152 4ZZ -0.00595 -0.00570 0.00000 -0.00017 -0.00042 153 4XY 0.00001 0.00000 0.00016 -0.00008 -0.00010 154 4XZ 0.00001 0.00004 0.00017 0.00022 0.00029 155 4YZ -0.00002 -0.00002 -0.00022 0.00002 0.00009 156 20 O 1S -0.68785 0.71576 -0.00008 -0.00007 0.00019 157 2S -0.01777 0.01858 -0.00003 -0.00010 0.00066 158 2PX -0.00023 0.00023 0.00010 -0.00009 0.00006 159 2PY 0.00058 -0.00058 0.00002 -0.00001 -0.00002 160 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 161 3S -0.00931 0.00953 0.00133 0.00109 -0.00555 162 3PX -0.00033 0.00021 -0.00062 0.00055 -0.00151 163 3PY 0.00022 -0.00039 0.00027 0.00042 0.00060 164 3PZ 0.00006 -0.00009 0.00032 -0.00027 0.00005 165 4XX 0.00574 -0.00594 -0.00018 -0.00036 0.00054 166 4YY 0.00572 -0.00603 -0.00050 -0.00005 0.00049 167 4ZZ 0.00572 -0.00593 0.00000 -0.00017 0.00042 168 4XY 0.00001 0.00000 -0.00016 0.00008 -0.00010 169 4XZ -0.00001 0.00004 0.00017 0.00022 -0.00029 170 4YZ -0.00002 0.00002 0.00022 -0.00002 0.00009 171 21 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 172 2S 0.00001 0.00040 0.04869 -0.00066 0.00000 173 2PX 0.00000 0.00018 0.00080 -0.00003 0.00000 174 2PY -0.00043 0.00001 0.00000 0.00000 0.00016 175 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 176 3S -0.00006 -0.00298 -0.01388 0.00267 0.00000 177 3PX -0.00001 -0.00054 -0.00080 0.00169 0.00000 178 3PY 0.00121 -0.00002 0.00000 0.00000 0.00002 179 3PZ 0.00001 0.00067 -0.00020 -0.00042 0.00000 180 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 181 4YY 0.00001 0.00037 -0.00871 -0.00002 0.00000 182 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 183 4XY -0.00012 0.00000 0.00000 0.00000 0.00001 184 4XZ 0.00000 -0.00008 -0.00005 -0.00021 0.00000 185 4YZ 0.00015 0.00000 0.00000 0.00000 0.00004 186 22 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 187 2S 0.00000 0.00006 0.00294 -0.00031 0.00000 188 23 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 189 2S 0.00000 0.00012 0.00230 0.00035 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 1 1 C 1S -0.01137 0.01267 0.70177 0.70220 0.00161 2 2S -0.00022 0.00043 0.03482 0.03587 -0.00022 3 2PX 0.00015 0.00003 -0.00027 -0.00036 0.00008 4 2PY 0.00008 0.00001 0.00014 -0.00026 0.00009 5 2PZ -0.00011 -0.00001 0.00012 0.00017 -0.00008 6 3S -0.01248 0.00280 -0.00690 -0.01865 0.00059 7 3PX 0.00641 -0.00132 0.00103 0.00329 -0.00055 8 3PY 0.00241 0.00035 -0.00031 0.00516 -0.00031 9 3PZ -0.00323 0.00067 -0.00048 -0.00161 0.00035 10 4XX 0.00016 -0.00024 -0.00664 -0.00634 -0.00014 11 4YY 0.00016 -0.00015 -0.00657 -0.00611 -0.00010 12 4ZZ 0.00018 -0.00024 -0.00669 -0.00643 -0.00006 13 4XY -0.00011 0.00016 0.00011 0.00000 -0.00006 14 4XZ 0.00003 0.00001 -0.00005 -0.00008 -0.00007 15 4YZ 0.00006 -0.00009 -0.00006 0.00000 -0.00003 16 2 C 1S -0.70220 0.70251 -0.01275 -0.01150 -0.00701 17 2S -0.03815 0.03557 -0.00056 -0.00047 -0.00043 18 2PX 0.00002 0.00002 -0.00007 0.00012 0.00001 19 2PY 0.00085 -0.00023 0.00000 0.00001 -0.00001 20 2PZ -0.00013 -0.00002 0.00002 -0.00010 -0.00005 21 3S 0.03155 -0.01491 0.00092 0.00278 0.00223 22 3PX -0.00092 0.00042 0.00082 0.00043 -0.00006 23 3PY -0.01053 0.00135 0.00005 -0.00073 0.00022 24 3PZ 0.00025 -0.00010 -0.00039 -0.00022 0.00151 25 4XX 0.00581 -0.00630 -0.00004 -0.00007 -0.00009 26 4YY 0.00551 -0.00602 0.00016 -0.00002 0.00001 27 4ZZ 0.00571 -0.00629 0.00002 0.00001 -0.00019 28 4XY 0.00000 -0.00002 0.00003 0.00009 0.00001 29 4XZ 0.00001 -0.00001 0.00007 0.00010 0.00001 30 4YZ 0.00003 0.00001 -0.00002 -0.00004 0.00003 31 3 C 1S 0.70305 0.70165 -0.01275 0.01150 -0.00702 32 2S 0.03819 0.03552 -0.00056 0.00047 -0.00043 33 2PX -0.00002 0.00002 -0.00007 -0.00012 0.00001 34 2PY 0.00085 0.00023 0.00000 0.00001 0.00001 35 2PZ 0.00013 -0.00002 0.00002 0.00010 -0.00005 36 3S -0.03156 -0.01487 0.00092 -0.00278 0.00224 37 3PX 0.00092 0.00042 0.00082 -0.00043 -0.00006 38 3PY -0.01053 -0.00134 -0.00005 -0.00073 -0.00022 39 3PZ -0.00025 -0.00010 -0.00039 0.00022 0.00151 40 4XX -0.00582 -0.00629 -0.00004 0.00007 -0.00009 41 4YY -0.00552 -0.00601 0.00016 0.00002 0.00001 42 4ZZ -0.00572 -0.00629 0.00002 -0.00001 -0.00019 43 4XY 0.00000 0.00002 -0.00003 0.00009 -0.00001 44 4XZ -0.00001 -0.00001 0.00007 -0.00010 0.00001 45 4YZ 0.00003 -0.00001 0.00002 -0.00004 -0.00003 46 4 C 1S 0.01139 0.01266 0.70178 -0.70218 0.00162 47 2S 0.00022 0.00043 0.03482 -0.03587 -0.00022 48 2PX -0.00015 0.00003 -0.00027 0.00036 0.00008 49 2PY 0.00008 -0.00001 -0.00014 -0.00026 -0.00009 50 2PZ 0.00011 -0.00001 0.00012 -0.00017 -0.00008 51 3S 0.01249 0.00278 -0.00690 0.01865 0.00060 52 3PX -0.00641 -0.00131 0.00103 -0.00329 -0.00056 53 3PY 0.00241 -0.00036 0.00031 0.00516 0.00031 54 3PZ 0.00323 0.00066 -0.00048 0.00161 0.00035 55 4XX -0.00016 -0.00024 -0.00664 0.00634 -0.00014 56 4YY -0.00016 -0.00015 -0.00657 0.00611 -0.00010 57 4ZZ -0.00018 -0.00024 -0.00669 0.00643 -0.00006 58 4XY -0.00012 -0.00016 -0.00011 0.00000 0.00006 59 4XZ -0.00003 0.00001 -0.00005 0.00008 -0.00007 60 4YZ 0.00006 0.00009 0.00006 0.00000 0.00003 61 5 H 1S -0.00011 -0.00012 -0.00039 -0.00039 0.00006 62 2S -0.00164 0.00028 0.00111 0.00013 0.00026 63 6 H 1S 0.00011 -0.00012 -0.00039 0.00039 0.00006 64 2S 0.00165 0.00027 0.00111 -0.00013 0.00026 65 7 C 1S 0.00168 -0.00156 0.00002 0.00001 0.00002 66 2S 0.00120 -0.00045 -0.00021 -0.00020 -0.00023 67 2PX -0.00025 0.00005 -0.00008 -0.00009 -0.00005 68 2PY 0.00009 0.00008 0.00001 -0.00005 0.00012 69 2PZ -0.00009 -0.00004 0.00005 0.00005 -0.00016 70 3S -0.01490 0.00409 0.00026 0.00024 0.00070 71 3PX -0.00260 0.00092 0.00129 0.00200 -0.00014 72 3PY 0.00197 0.00044 -0.00017 -0.00048 -0.00017 73 3PZ -0.00516 0.00127 -0.00038 -0.00136 0.00095 74 4XX 0.00000 -0.00017 -0.00004 -0.00006 -0.00004 75 4YY 0.00013 -0.00015 -0.00008 -0.00009 -0.00011 76 4ZZ 0.00013 -0.00019 -0.00009 -0.00008 -0.00002 77 4XY 0.00011 -0.00013 0.00004 -0.00005 0.00001 78 4XZ 0.00007 -0.00007 0.00010 0.00006 -0.00001 79 4YZ 0.00010 -0.00006 -0.00004 -0.00001 0.00004 80 8 H 1S 0.00021 -0.00008 -0.00013 -0.00024 0.00005 81 2S -0.00072 0.00004 -0.00008 -0.00027 0.00052 82 9 C 1S -0.00168 -0.00156 0.00002 -0.00001 0.00002 83 2S -0.00120 -0.00044 -0.00021 0.00020 -0.00023 84 2PX 0.00025 0.00005 -0.00008 0.00009 -0.00005 85 2PY 0.00008 -0.00008 -0.00001 -0.00005 -0.00012 86 2PZ 0.00009 -0.00004 0.00005 -0.00005 -0.00016 87 3S 0.01491 0.00407 0.00026 -0.00024 0.00070 88 3PX 0.00260 0.00092 0.00129 -0.00200 -0.00014 89 3PY 0.00197 -0.00044 0.00017 -0.00048 0.00017 90 3PZ 0.00516 0.00126 -0.00038 0.00136 0.00095 91 4XX 0.00000 -0.00017 -0.00004 0.00006 -0.00004 92 4YY -0.00013 -0.00015 -0.00008 0.00009 -0.00011 93 4ZZ -0.00013 -0.00019 -0.00009 0.00008 -0.00002 94 4XY 0.00011 0.00013 -0.00004 -0.00005 -0.00001 95 4XZ -0.00007 -0.00007 0.00010 -0.00006 -0.00001 96 4YZ 0.00010 0.00006 0.00004 -0.00001 -0.00004 97 10 H 1S -0.00021 -0.00008 -0.00013 0.00024 0.00005 98 2S 0.00072 0.00004 -0.00008 0.00027 0.00052 99 11 H 1S -0.00012 -0.00002 -0.00006 0.00003 -0.00015 100 2S -0.00042 0.00181 -0.00004 0.00010 -0.00023 101 12 H 1S 0.00012 -0.00002 -0.00006 -0.00003 -0.00015 102 2S 0.00042 0.00181 -0.00004 -0.00010 -0.00023 103 13 C 1S 0.00693 0.00683 -0.00187 0.00212 0.70249 104 2S -0.00011 0.00011 -0.00041 0.00055 0.03534 105 2PX 0.00002 0.00002 -0.00014 0.00013 -0.00003 106 2PY 0.00007 -0.00003 -0.00011 -0.00004 0.00003 107 2PZ -0.00049 -0.00006 0.00010 -0.00013 -0.00019 108 3S 0.01036 0.00340 0.00071 -0.00185 -0.01018 109 3PX 0.00028 0.00001 0.00064 -0.00138 0.00016 110 3PY 0.00067 -0.00049 0.00023 -0.00095 0.00096 111 3PZ -0.00408 -0.00141 -0.00070 0.00079 0.00091 112 4XX -0.00009 -0.00019 -0.00010 0.00008 -0.00625 113 4YY -0.00012 -0.00017 -0.00010 0.00009 -0.00664 114 4ZZ -0.00005 -0.00026 0.00001 0.00004 -0.00640 115 4XY 0.00003 0.00003 -0.00002 -0.00004 -0.00001 116 4XZ 0.00000 0.00001 -0.00005 0.00004 0.00001 117 4YZ -0.00013 -0.00015 0.00000 0.00006 -0.00009 118 14 H 1S -0.00035 -0.00015 0.00002 -0.00006 -0.00010 119 2S -0.00004 -0.00005 0.00054 -0.00075 0.00201 120 15 H 1S -0.00032 -0.00010 -0.00012 0.00025 -0.00012 121 2S -0.00018 -0.00008 -0.00007 0.00017 0.00173 122 16 C 1S -0.00692 0.00684 -0.00187 -0.00212 0.70168 123 2S 0.00011 0.00011 -0.00041 -0.00055 0.03530 124 2PX -0.00002 0.00002 -0.00014 -0.00013 -0.00003 125 2PY 0.00007 0.00003 0.00011 -0.00004 -0.00003 126 2PZ 0.00049 -0.00006 0.00010 0.00013 -0.00019 127 3S -0.01035 0.00342 0.00071 0.00185 -0.01016 128 3PX -0.00028 0.00001 0.00064 0.00138 0.00016 129 3PY 0.00067 0.00048 -0.00023 -0.00095 -0.00097 130 3PZ 0.00408 -0.00141 -0.00070 -0.00079 0.00091 131 4XX 0.00009 -0.00019 -0.00010 -0.00008 -0.00624 132 4YY 0.00012 -0.00017 -0.00010 -0.00009 -0.00663 133 4ZZ 0.00005 -0.00026 0.00001 -0.00004 -0.00639 134 4XY 0.00003 -0.00003 0.00002 -0.00004 0.00001 135 4XZ 0.00000 0.00001 -0.00005 -0.00004 0.00001 136 4YZ -0.00013 0.00015 0.00000 0.00006 0.00009 137 17 H 1S 0.00035 -0.00015 0.00002 0.00006 -0.00010 138 2S 0.00004 -0.00005 0.00054 0.00075 0.00200 139 18 H 1S 0.00032 -0.00010 -0.00012 -0.00025 -0.00012 140 2S 0.00018 -0.00008 -0.00007 -0.00017 0.00173 141 19 O 1S 0.00005 0.00000 -0.00006 0.00007 0.00007 142 2S 0.00030 -0.00001 -0.00027 0.00030 0.00032 143 2PX -0.00003 -0.00003 -0.00004 0.00004 0.00003 144 2PY -0.00001 0.00001 -0.00001 -0.00001 0.00001 145 2PZ 0.00003 -0.00002 0.00003 -0.00003 0.00002 146 3S -0.00243 -0.00018 0.00146 -0.00188 -0.00179 147 3PX -0.00125 -0.00022 0.00048 -0.00065 -0.00037 148 3PY -0.00039 0.00003 0.00016 -0.00004 -0.00041 149 3PZ -0.00003 0.00021 -0.00025 0.00028 -0.00022 150 4XX -0.00003 -0.00003 -0.00012 0.00011 0.00017 151 4YY 0.00010 -0.00006 -0.00018 0.00021 0.00014 152 4ZZ 0.00018 0.00002 -0.00018 0.00019 0.00022 153 4XY -0.00010 -0.00003 0.00004 -0.00003 -0.00004 154 4XZ 0.00003 0.00004 -0.00003 0.00002 -0.00001 155 4YZ -0.00003 -0.00002 -0.00002 0.00001 -0.00003 156 20 O 1S -0.00005 0.00000 -0.00006 -0.00007 0.00007 157 2S -0.00030 -0.00001 -0.00027 -0.00030 0.00032 158 2PX 0.00003 -0.00003 -0.00004 -0.00004 0.00003 159 2PY -0.00001 -0.00001 0.00001 -0.00001 -0.00001 160 2PZ -0.00003 -0.00002 0.00003 0.00003 0.00002 161 3S 0.00243 -0.00019 0.00146 0.00188 -0.00179 162 3PX 0.00125 -0.00022 0.00048 0.00065 -0.00036 163 3PY -0.00039 -0.00003 -0.00016 -0.00004 0.00041 164 3PZ 0.00003 0.00021 -0.00025 -0.00028 -0.00022 165 4XX 0.00003 -0.00003 -0.00012 -0.00011 0.00017 166 4YY -0.00010 -0.00006 -0.00018 -0.00021 0.00014 167 4ZZ -0.00018 0.00002 -0.00018 -0.00019 0.00022 168 4XY -0.00010 0.00003 -0.00004 -0.00003 0.00004 169 4XZ -0.00003 0.00004 -0.00003 -0.00002 -0.00001 170 4YZ -0.00003 0.00002 0.00002 0.00001 0.00003 171 21 C 1S 0.00000 0.00003 -0.00001 0.00000 -0.00001 172 2S 0.00000 0.00021 -0.00008 0.00000 -0.00013 173 2PX 0.00000 0.00010 0.00000 0.00000 -0.00009 174 2PY -0.00012 0.00000 0.00000 0.00002 0.00000 175 2PZ 0.00000 0.00007 0.00003 0.00000 -0.00011 176 3S 0.00000 -0.00094 0.00027 0.00000 0.00145 177 3PX 0.00000 -0.00089 -0.00008 0.00000 0.00089 178 3PY 0.00033 0.00000 0.00000 0.00011 0.00000 179 3PZ 0.00000 -0.00034 -0.00004 0.00000 0.00030 180 4XX 0.00000 0.00002 -0.00002 0.00000 -0.00013 181 4YY 0.00000 0.00007 0.00002 0.00000 -0.00004 182 4ZZ 0.00000 0.00007 -0.00004 0.00000 -0.00005 183 4XY -0.00002 0.00000 0.00000 0.00001 0.00000 184 4XZ 0.00000 0.00003 0.00000 0.00000 -0.00005 185 4YZ -0.00003 0.00000 0.00000 -0.00002 0.00000 186 22 H 1S 0.00000 0.00014 0.00003 0.00000 -0.00012 187 2S 0.00000 0.00034 -0.00011 0.00000 -0.00068 188 23 H 1S 0.00000 -0.00004 -0.00002 0.00000 0.00002 189 2S 0.00000 -0.00038 -0.00007 0.00000 0.00030 11 12 13 14 15 O O O O O Eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 1 1 C 1S 0.00183 -0.00217 -0.00091 -0.08384 0.04580 2 2S -0.00035 0.00600 0.00428 0.15896 -0.08728 3 2PX 0.00012 -0.00315 -0.00221 -0.04276 -0.00772 4 2PY -0.00004 -0.00090 0.00152 -0.03797 0.02983 5 2PZ -0.00003 0.00074 0.00042 0.02160 -0.01287 6 3S 0.00357 -0.00264 -0.02106 0.09167 -0.06981 7 3PX -0.00161 0.00386 0.01155 0.00100 -0.00072 8 3PY -0.00172 0.00058 0.01213 -0.00003 0.00087 9 3PZ 0.00088 -0.00055 -0.00279 -0.00067 -0.00292 10 4XX -0.00014 0.00025 0.00017 0.00034 0.00306 11 4YY -0.00014 0.00027 0.00004 0.00234 -0.00196 12 4ZZ -0.00007 0.00029 0.00031 -0.00627 0.00291 13 4XY 0.00001 0.00006 -0.00035 0.00072 -0.00076 14 4XZ -0.00008 -0.00022 -0.00007 -0.00512 0.00278 15 4YZ -0.00007 0.00001 0.00006 -0.00027 0.00081 16 2 C 1S -0.00709 -0.00930 -0.01051 -0.09068 0.00508 17 2S -0.00020 0.01629 0.01496 0.16420 -0.00817 18 2PX -0.00004 -0.01094 -0.01312 0.00737 -0.05721 19 2PY -0.00005 -0.00466 -0.00115 -0.04479 0.00538 20 2PZ 0.00021 -0.00323 -0.00425 -0.00514 -0.04804 21 3S 0.00131 0.00954 0.03475 0.14286 -0.01165 22 3PX 0.00040 -0.00004 -0.00939 0.00202 -0.00864 23 3PY 0.00062 -0.00233 -0.01386 -0.02680 0.00610 24 3PZ 0.00157 -0.00129 0.00322 -0.00194 -0.01417 25 4XX -0.00003 0.00230 0.00304 -0.00176 0.00320 26 4YY -0.00002 0.00001 -0.00044 0.00067 -0.00033 27 4ZZ -0.00013 -0.00005 -0.00052 -0.00148 -0.00201 28 4XY -0.00001 0.00095 0.00110 -0.00139 0.00467 29 4XZ 0.00001 0.00131 0.00131 -0.00059 0.00556 30 4YZ 0.00003 0.00053 0.00043 0.00080 0.00353 31 3 C 1S 0.00708 -0.00930 0.01051 -0.09068 0.00508 32 2S 0.00020 0.01629 -0.01496 0.16420 -0.00817 33 2PX 0.00004 -0.01094 0.01312 0.00737 -0.05721 34 2PY -0.00005 0.00466 -0.00115 0.04479 -0.00538 35 2PZ -0.00021 -0.00323 0.00425 -0.00514 -0.04804 36 3S -0.00130 0.00954 -0.03475 0.14286 -0.01164 37 3PX -0.00040 -0.00004 0.00939 0.00202 -0.00864 38 3PY 0.00062 0.00233 -0.01386 0.02680 -0.00610 39 3PZ -0.00157 -0.00129 -0.00322 -0.00194 -0.01417 40 4XX 0.00003 0.00230 -0.00304 -0.00176 0.00320 41 4YY 0.00002 0.00001 0.00044 0.00067 -0.00033 42 4ZZ 0.00013 -0.00005 0.00052 -0.00148 -0.00201 43 4XY -0.00001 -0.00095 0.00110 0.00139 -0.00467 44 4XZ -0.00001 0.00131 -0.00131 -0.00059 0.00556 45 4YZ 0.00003 -0.00053 0.00043 -0.00080 -0.00353 46 4 C 1S -0.00183 -0.00217 0.00091 -0.08384 0.04580 47 2S 0.00035 0.00600 -0.00428 0.15896 -0.08728 48 2PX -0.00012 -0.00315 0.00221 -0.04276 -0.00772 49 2PY -0.00004 0.00090 0.00152 0.03797 -0.02983 50 2PZ 0.00003 0.00074 -0.00042 0.02160 -0.01287 51 3S -0.00357 -0.00264 0.02106 0.09167 -0.06981 52 3PX 0.00161 0.00386 -0.01155 0.00100 -0.00072 53 3PY -0.00172 -0.00058 0.01213 0.00003 -0.00087 54 3PZ -0.00088 -0.00055 0.00279 -0.00067 -0.00292 55 4XX 0.00014 0.00025 -0.00017 0.00034 0.00306 56 4YY 0.00014 0.00027 -0.00004 0.00234 -0.00196 57 4ZZ 0.00007 0.00029 -0.00031 -0.00627 0.00291 58 4XY 0.00001 -0.00006 -0.00035 -0.00072 0.00076 59 4XZ 0.00008 -0.00022 0.00007 -0.00512 0.00278 60 4YZ -0.00007 -0.00001 0.00006 0.00027 -0.00081 61 5 H 1S 0.00009 0.00042 -0.00003 0.02920 -0.02405 62 2S 0.00068 -0.00140 -0.00478 -0.00060 -0.00486 63 6 H 1S -0.00009 0.00042 0.00003 0.02920 -0.02405 64 2S -0.00068 -0.00140 0.00478 -0.00060 -0.00486 65 7 C 1S -0.00002 -0.05304 -0.04541 -0.05743 -0.10454 66 2S -0.00055 0.09768 0.09328 0.11118 0.20777 67 2PX -0.00002 -0.05817 -0.06309 0.05034 -0.01770 68 2PY -0.00003 -0.00751 0.03485 -0.01744 -0.03404 69 2PZ -0.00020 0.02905 0.03088 0.01522 -0.01728 70 3S 0.00339 0.03688 -0.01261 0.06920 0.16453 71 3PX -0.00016 0.00425 0.01608 0.00737 0.00408 72 3PY -0.00090 -0.00320 0.01272 -0.00447 -0.01323 73 3PZ 0.00245 -0.00087 -0.02256 -0.00118 -0.00303 74 4XX -0.00008 0.00718 0.00932 -0.00180 -0.00527 75 4YY -0.00011 -0.00159 -0.00861 0.00116 0.00310 76 4ZZ -0.00008 -0.00273 -0.00074 -0.00115 -0.00365 77 4XY -0.00001 -0.00156 -0.00512 0.00074 -0.00161 78 4XZ 0.00001 -0.00774 -0.00811 0.00459 -0.00130 79 4YZ -0.00006 -0.00011 0.00185 -0.00056 -0.00129 80 8 H 1S 0.00007 0.01519 0.01734 0.02646 0.06721 81 2S 0.00091 0.00001 -0.00339 0.00090 0.01589 82 9 C 1S 0.00002 -0.05304 0.04541 -0.05743 -0.10454 83 2S 0.00055 0.09768 -0.09328 0.11118 0.20777 84 2PX 0.00002 -0.05817 0.06309 0.05034 -0.01770 85 2PY -0.00003 0.00751 0.03485 0.01744 0.03404 86 2PZ 0.00020 0.02905 -0.03088 0.01522 -0.01728 87 3S -0.00339 0.03688 0.01261 0.06920 0.16453 88 3PX 0.00016 0.00425 -0.01608 0.00737 0.00408 89 3PY -0.00090 0.00320 0.01272 0.00447 0.01323 90 3PZ -0.00245 -0.00087 0.02256 -0.00118 -0.00303 91 4XX 0.00008 0.00718 -0.00933 -0.00180 -0.00527 92 4YY 0.00011 -0.00159 0.00861 0.00116 0.00310 93 4ZZ 0.00008 -0.00273 0.00074 -0.00115 -0.00365 94 4XY -0.00001 0.00156 -0.00512 -0.00074 0.00161 95 4XZ -0.00001 -0.00774 0.00811 0.00459 -0.00130 96 4YZ -0.00006 0.00011 0.00185 0.00056 0.00129 97 10 H 1S -0.00007 0.01519 -0.01734 0.02646 0.06721 98 2S -0.00090 0.00001 0.00339 0.00090 0.01589 99 11 H 1S 0.00011 0.00269 -0.00433 0.03613 -0.00141 100 2S 0.00047 0.00214 -0.00483 0.00905 -0.00165 101 12 H 1S -0.00011 0.00269 0.00433 0.03613 -0.00141 102 2S -0.00047 0.00214 0.00483 0.00905 -0.00166 103 13 C 1S -0.70192 -0.00411 0.00286 -0.06447 0.06239 104 2S -0.03599 0.00623 -0.00455 0.12028 -0.11896 105 2PX 0.00001 -0.00211 0.00222 0.00396 -0.01052 106 2PY -0.00005 0.00007 0.00217 0.01691 -0.02257 107 2PZ 0.00025 -0.00345 0.00254 -0.03762 -0.00449 108 3S 0.01876 0.00408 0.00382 0.08157 -0.09590 109 3PX -0.00005 -0.00195 0.00008 0.00092 -0.00165 110 3PY 0.00286 0.00160 -0.00149 0.00078 -0.00625 111 3PZ -0.00151 -0.00249 -0.00177 -0.00027 -0.00157 112 4XX 0.00600 0.00001 -0.00040 -0.00215 0.00031 113 4YY 0.00597 -0.00024 0.00047 0.00103 -0.00176 114 4ZZ 0.00611 0.00019 -0.00013 0.00229 0.00278 115 4XY -0.00001 0.00005 -0.00009 -0.00001 0.00003 116 4XZ -0.00002 0.00048 -0.00055 -0.00050 0.00096 117 4YZ -0.00003 0.00018 -0.00024 -0.00011 0.00116 118 14 H 1S -0.00024 0.00257 -0.00301 0.02731 -0.03450 119 2S -0.00198 0.00205 -0.00262 -0.00005 -0.00924 120 15 H 1S -0.00021 0.00096 -0.00081 0.02846 -0.04006 121 2S -0.00184 0.00137 -0.00064 0.00089 -0.01014 122 16 C 1S 0.70273 -0.00411 -0.00286 -0.06447 0.06239 123 2S 0.03604 0.00623 0.00455 0.12028 -0.11896 124 2PX -0.00001 -0.00211 -0.00222 0.00396 -0.01052 125 2PY -0.00005 -0.00007 0.00217 -0.01691 0.02257 126 2PZ -0.00025 -0.00345 -0.00254 -0.03762 -0.00449 127 3S -0.01877 0.00408 -0.00382 0.08157 -0.09590 128 3PX 0.00005 -0.00194 -0.00008 0.00092 -0.00165 129 3PY 0.00286 -0.00160 -0.00149 -0.00078 0.00625 130 3PZ 0.00151 -0.00249 0.00177 -0.00027 -0.00157 131 4XX -0.00601 0.00001 0.00040 -0.00215 0.00031 132 4YY -0.00598 -0.00024 -0.00047 0.00103 -0.00176 133 4ZZ -0.00612 0.00019 0.00013 0.00229 0.00278 134 4XY -0.00001 -0.00005 -0.00009 0.00001 -0.00003 135 4XZ 0.00002 0.00048 0.00055 -0.00050 0.00096 136 4YZ -0.00003 -0.00018 -0.00024 0.00011 -0.00116 137 17 H 1S 0.00024 0.00257 0.00301 0.02731 -0.03450 138 2S 0.00198 0.00205 0.00262 -0.00005 -0.00924 139 18 H 1S 0.00021 0.00096 0.00081 0.02846 -0.04006 140 2S 0.00184 0.00137 0.00064 0.00089 -0.01014 141 19 O 1S -0.00001 -0.13097 0.15110 0.02219 0.00814 142 2S -0.00007 0.28232 -0.32922 -0.04956 -0.01917 143 2PX 0.00001 0.02477 -0.03468 0.03478 0.11631 144 2PY 0.00005 0.08273 -0.05558 -0.02057 -0.03974 145 2PZ 0.00002 0.00433 -0.00022 -0.01505 -0.07688 146 3S 0.00092 0.29061 -0.35900 -0.05754 -0.02179 147 3PX 0.00055 0.01360 -0.03126 0.01527 0.05225 148 3PY -0.00005 0.04972 -0.03362 -0.01137 -0.01888 149 3PZ -0.00007 0.00242 0.00429 -0.00670 -0.03505 150 4XX 0.00008 0.00099 -0.00276 0.00346 0.00603 151 4YY -0.00002 0.00592 0.00183 -0.00250 -0.00599 152 4ZZ -0.00004 -0.00629 0.00650 0.00065 -0.00040 153 4XY 0.00001 0.00031 -0.00213 0.00331 0.00910 154 4XZ 0.00004 -0.00610 0.00647 -0.00013 -0.00264 155 4YZ -0.00003 0.00361 -0.00164 -0.00196 -0.00682 156 20 O 1S 0.00001 -0.13097 -0.15110 0.02219 0.00814 157 2S 0.00007 0.28232 0.32922 -0.04956 -0.01917 158 2PX -0.00001 0.02477 0.03468 0.03478 0.11631 159 2PY 0.00005 -0.08273 -0.05558 0.02057 0.03974 160 2PZ -0.00002 0.00433 0.00022 -0.01505 -0.07688 161 3S -0.00092 0.29061 0.35900 -0.05754 -0.02179 162 3PX -0.00055 0.01360 0.03126 0.01527 0.05225 163 3PY -0.00005 -0.04972 -0.03362 0.01137 0.01888 164 3PZ 0.00007 0.00242 -0.00429 -0.00670 -0.03505 165 4XX -0.00007 0.00099 0.00276 0.00346 0.00603 166 4YY 0.00002 0.00592 -0.00183 -0.00250 -0.00599 167 4ZZ 0.00004 -0.00629 -0.00650 0.00065 -0.00040 168 4XY 0.00001 -0.00031 -0.00213 -0.00331 -0.00910 169 4XZ -0.00004 -0.00610 -0.00647 -0.00013 -0.00264 170 4YZ -0.00003 -0.00361 -0.00164 0.00196 0.00682 171 21 C 1S 0.00000 -0.08663 0.00000 0.03491 0.10035 172 2S 0.00000 0.16724 0.00000 -0.07099 -0.20762 173 2PX 0.00000 0.06532 0.00000 -0.00808 0.01138 174 2PY -0.00005 0.00000 0.13237 0.00000 0.00000 175 2PZ 0.00000 -0.05543 0.00000 0.01561 0.00044 176 3S 0.00000 0.03286 0.00000 -0.03732 -0.15104 177 3PX 0.00000 -0.01025 0.00000 0.00369 0.00402 178 3PY -0.00023 0.00000 0.00862 0.00000 0.00000 179 3PZ 0.00000 0.01302 0.00000 -0.00176 -0.00812 180 4XX 0.00000 -0.00081 0.00000 0.00217 0.00468 181 4YY 0.00000 0.00793 0.00000 -0.00251 -0.00214 182 4ZZ 0.00000 -0.00449 0.00000 0.00143 0.00349 183 4XY -0.00003 0.00000 0.01867 0.00000 0.00000 184 4XZ 0.00000 -0.00848 0.00000 0.00114 -0.00252 185 4YZ 0.00002 0.00000 -0.01686 0.00000 0.00000 186 22 H 1S 0.00000 0.02672 0.00000 -0.01414 -0.06312 187 2S 0.00000 -0.00319 0.00000 0.00171 -0.01390 188 23 H 1S 0.00000 0.02592 0.00000 -0.01765 -0.06721 189 2S 0.00000 0.00181 0.00000 -0.00176 -0.01687 16 17 18 19 20 O O O O O Eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 1 1 C 1S -0.04807 -0.11326 0.04831 0.00604 0.02803 2 2S 0.09329 0.21894 -0.09585 -0.01105 -0.05586 3 2PX -0.04183 0.00724 -0.06566 -0.00553 -0.06035 4 2PY 0.05985 -0.07835 0.05757 -0.00795 0.09321 5 2PZ 0.02152 -0.01341 0.01378 -0.01416 0.04097 6 3S 0.06009 0.16873 -0.09023 -0.01682 -0.04972 7 3PX -0.00071 0.00202 -0.01765 0.00255 -0.01770 8 3PY 0.01353 -0.00513 0.00524 -0.00245 0.02066 9 3PZ 0.00026 -0.00423 0.00112 -0.00650 0.01305 10 4XX 0.00509 -0.00425 0.00588 0.00108 0.00413 11 4YY -0.00452 0.00535 -0.00346 0.00054 -0.00170 12 4ZZ -0.00191 -0.01066 0.00294 -0.00104 0.00292 13 4XY -0.00353 0.00300 -0.00216 -0.00056 -0.00447 14 4XZ -0.00555 -0.00305 0.00125 0.00184 -0.00246 15 4YZ 0.00187 -0.00120 0.00159 -0.00113 0.00191 16 2 C 1S -0.12156 0.00582 -0.04700 0.00702 -0.08604 17 2S 0.23435 -0.01280 0.09375 -0.01412 0.17563 18 2PX 0.00092 0.05456 -0.03974 -0.05809 0.01206 19 2PY 0.00056 -0.00762 -0.00358 -0.00151 0.08338 20 2PZ -0.00189 -0.07233 -0.03958 -0.10265 0.00608 21 3S 0.20006 -0.00383 0.08992 -0.01062 0.17548 22 3PX 0.00600 0.00764 -0.00243 -0.01590 -0.00002 23 3PY -0.00237 -0.00746 -0.00206 -0.00185 0.02835 24 3PZ -0.00437 -0.01401 -0.01117 -0.03410 0.00006 25 4XX -0.00248 0.00477 -0.00425 0.00544 -0.00467 26 4YY -0.00110 0.00071 0.00166 -0.00016 0.00342 27 4ZZ -0.00124 -0.00571 -0.00341 -0.00457 -0.00753 28 4XY -0.00027 -0.00531 0.00428 0.00187 -0.00091 29 4XZ -0.00002 -0.00321 0.00299 0.00544 -0.00108 30 4YZ 0.00004 0.00633 0.00248 0.00352 -0.00160 31 3 C 1S 0.12156 0.00582 -0.04700 -0.00702 -0.08604 32 2S -0.23435 -0.01280 0.09375 0.01411 0.17563 33 2PX -0.00092 0.05456 -0.03974 0.05809 0.01207 34 2PY 0.00056 0.00762 0.00358 -0.00150 -0.08338 35 2PZ 0.00189 -0.07233 -0.03958 0.10265 0.00608 36 3S -0.20006 -0.00384 0.08992 0.01062 0.17548 37 3PX -0.00600 0.00764 -0.00243 0.01590 -0.00002 38 3PY -0.00237 0.00746 0.00206 -0.00185 -0.02835 39 3PZ 0.00437 -0.01401 -0.01117 0.03410 0.00006 40 4XX 0.00248 0.00477 -0.00425 -0.00544 -0.00467 41 4YY 0.00110 0.00071 0.00166 0.00016 0.00342 42 4ZZ 0.00124 -0.00571 -0.00341 0.00457 -0.00753 43 4XY -0.00027 0.00531 -0.00428 0.00187 0.00091 44 4XZ 0.00002 -0.00321 0.00299 -0.00544 -0.00108 45 4YZ 0.00004 -0.00633 -0.00248 0.00352 0.00160 46 4 C 1S 0.04807 -0.11326 0.04831 -0.00604 0.02803 47 2S -0.09330 0.21894 -0.09585 0.01105 -0.05585 48 2PX 0.04183 0.00724 -0.06566 0.00553 -0.06035 49 2PY 0.05985 0.07835 -0.05757 -0.00795 -0.09321 50 2PZ -0.02152 -0.01341 0.01378 0.01416 0.04097 51 3S -0.06010 0.16872 -0.09023 0.01682 -0.04972 52 3PX 0.00071 0.00202 -0.01765 -0.00255 -0.01770 53 3PY 0.01353 0.00513 -0.00524 -0.00245 -0.02066 54 3PZ -0.00026 -0.00423 0.00112 0.00650 0.01305 55 4XX -0.00509 -0.00425 0.00588 -0.00108 0.00413 56 4YY 0.00452 0.00535 -0.00346 -0.00054 -0.00170 57 4ZZ 0.00191 -0.01066 0.00294 0.00104 0.00292 58 4XY -0.00353 -0.00300 0.00216 -0.00056 0.00447 59 4XZ 0.00555 -0.00305 0.00125 -0.00184 -0.00246 60 4YZ 0.00187 0.00120 -0.00159 -0.00113 -0.00191 61 5 H 1S 0.02934 0.06283 -0.04526 -0.00618 -0.02598 62 2S 0.00581 0.01352 -0.01528 -0.00366 -0.00934 63 6 H 1S -0.02934 0.06283 -0.04526 0.00618 -0.02598 64 2S -0.00581 0.01352 -0.01528 0.00366 -0.00934 65 7 C 1S -0.04896 0.01143 -0.03488 -0.08671 0.05228 66 2S 0.09515 -0.02255 0.06797 0.18247 -0.10829 67 2PX 0.05624 0.00974 0.13032 -0.01038 0.01774 68 2PY 0.04814 0.00080 -0.05575 0.09186 0.13812 69 2PZ 0.01855 -0.01901 -0.01803 -0.03071 0.08819 70 3S 0.08912 -0.02257 0.07709 0.16246 -0.10658 71 3PX 0.01143 0.00340 0.03427 0.00717 -0.00176 72 3PY 0.00605 0.00023 -0.01410 0.02482 0.04542 73 3PZ 0.00689 -0.00963 0.00143 -0.01956 0.02734 74 4XX 0.00125 0.00186 -0.00955 -0.00029 0.01144 75 4YY -0.00559 -0.00022 0.00296 -0.00999 -0.00461 76 4ZZ 0.00142 -0.00141 0.00101 0.00135 0.00092 77 4XY 0.00426 0.00018 0.00601 -0.00244 -0.00141 78 4XZ 0.00544 -0.00073 0.00857 -0.00136 0.00096 79 4YZ 0.00113 -0.00010 -0.00258 -0.00326 0.00527 80 8 H 1S 0.03207 -0.00056 0.02669 0.09271 -0.05624 81 2S 0.00705 -0.00147 0.00933 0.03277 -0.02444 82 9 C 1S 0.04896 0.01143 -0.03488 0.08671 0.05228 83 2S -0.09515 -0.02255 0.06796 -0.18247 -0.10829 84 2PX -0.05624 0.00974 0.13032 0.01038 0.01774 85 2PY 0.04814 -0.00080 0.05575 0.09186 -0.13812 86 2PZ -0.01855 -0.01901 -0.01803 0.03071 0.08819 87 3S -0.08912 -0.02257 0.07708 -0.16246 -0.10659 88 3PX -0.01143 0.00340 0.03427 -0.00717 -0.00176 89 3PY 0.00605 -0.00023 0.01410 0.02482 -0.04542 90 3PZ -0.00689 -0.00963 0.00143 0.01956 0.02734 91 4XX -0.00125 0.00186 -0.00955 0.00029 0.01144 92 4YY 0.00559 -0.00022 0.00296 0.00999 -0.00461 93 4ZZ -0.00142 -0.00141 0.00101 -0.00135 0.00092 94 4XY 0.00426 -0.00018 -0.00601 -0.00244 0.00141 95 4XZ -0.00544 -0.00073 0.00857 0.00136 0.00096 96 4YZ 0.00113 0.00010 0.00258 -0.00326 -0.00527 97 10 H 1S -0.03207 -0.00056 0.02669 -0.09272 -0.05624 98 2S -0.00705 -0.00147 0.00933 -0.03277 -0.02444 99 11 H 1S -0.07730 -0.00547 0.03275 0.00573 0.10607 100 2S -0.01784 0.00025 0.00990 0.00194 0.04866 101 12 H 1S 0.07730 -0.00547 0.03275 -0.00573 0.10607 102 2S 0.01784 0.00025 0.00990 -0.00194 0.04865 103 13 C 1S 0.05624 0.10469 0.03462 -0.07891 0.03599 104 2S -0.10750 -0.19941 -0.06700 0.15804 -0.07265 105 2PX -0.00316 0.01205 -0.01376 0.00899 0.00909 106 2PY 0.05233 -0.03593 -0.02279 -0.07867 -0.06601 107 2PZ 0.04293 -0.00996 -0.04348 0.00830 -0.08105 108 3S -0.09125 -0.17758 -0.06891 0.15176 -0.07255 109 3PX 0.00019 0.00634 -0.00634 0.00252 0.00274 110 3PY 0.01556 -0.00657 -0.00549 -0.02469 -0.02151 111 3PZ 0.00670 -0.00057 -0.01043 0.00649 -0.02662 112 4XX -0.00009 0.00079 -0.00147 0.00424 -0.00250 113 4YY 0.00672 -0.00314 -0.00148 -0.00886 -0.00224 114 4ZZ -0.00612 0.00404 0.00491 0.00028 0.00722 115 4XY 0.00021 -0.00006 -0.00023 -0.00070 -0.00006 116 4XZ 0.00047 -0.00138 0.00012 -0.00051 -0.00088 117 4YZ -0.00318 0.00170 0.00147 -0.00196 0.00454 118 14 H 1S -0.03447 -0.06659 -0.02298 0.07014 -0.03632 119 2S -0.00444 -0.01191 -0.00728 0.02784 -0.01466 120 15 H 1S -0.03498 -0.05982 -0.03570 0.07638 -0.03387 121 2S -0.00615 -0.01457 -0.01367 0.02890 -0.01493 122 16 C 1S -0.05624 0.10469 0.03462 0.07891 0.03599 123 2S 0.10750 -0.19941 -0.06700 -0.15804 -0.07265 124 2PX 0.00316 0.01205 -0.01376 -0.00899 0.00909 125 2PY 0.05233 0.03593 0.02279 -0.07867 0.06601 126 2PZ -0.04293 -0.00996 -0.04348 -0.00830 -0.08105 127 3S 0.09125 -0.17758 -0.06891 -0.15176 -0.07255 128 3PX -0.00019 0.00634 -0.00634 -0.00252 0.00274 129 3PY 0.01556 0.00657 0.00549 -0.02469 0.02151 130 3PZ -0.00670 -0.00057 -0.01043 -0.00649 -0.02662 131 4XX 0.00009 0.00079 -0.00147 -0.00424 -0.00250 132 4YY -0.00672 -0.00314 -0.00148 0.00886 -0.00224 133 4ZZ 0.00612 0.00404 0.00491 -0.00028 0.00722 134 4XY 0.00021 0.00006 0.00023 -0.00070 0.00006 135 4XZ -0.00047 -0.00138 0.00012 0.00051 -0.00088 136 4YZ -0.00318 -0.00170 -0.00147 -0.00196 -0.00454 137 17 H 1S 0.03447 -0.06659 -0.02298 -0.07014 -0.03632 138 2S 0.00444 -0.01191 -0.00728 -0.02784 -0.01466 139 18 H 1S 0.03498 -0.05982 -0.03570 -0.07638 -0.03386 140 2S 0.00615 -0.01457 -0.01367 -0.02890 -0.01493 141 19 O 1S -0.02481 -0.00415 0.05424 -0.02181 -0.04104 142 2S 0.05567 0.00833 -0.12253 0.05185 0.09508 143 2PX -0.04179 -0.02864 -0.09293 -0.14148 0.01405 144 2PY 0.01996 0.01048 0.06023 0.04567 -0.07355 145 2PZ 0.01570 0.00710 0.07684 0.09937 0.01418 146 3S 0.07292 0.01687 -0.17578 0.06188 0.13303 147 3PX -0.01590 -0.01071 -0.04346 -0.06701 0.00159 148 3PY 0.00897 0.00651 0.02805 0.01679 -0.03879 149 3PZ 0.00627 0.00145 0.03389 0.04752 0.01121 150 4XX -0.00347 -0.00171 0.00054 -0.00660 0.00100 151 4YY 0.00062 0.00116 0.00779 0.00284 -0.00611 152 4ZZ -0.00083 -0.00062 0.00268 0.00017 -0.00051 153 4XY -0.00154 -0.00193 -0.00499 -0.00521 -0.00322 154 4XZ 0.00006 -0.00053 0.00013 0.00338 0.00193 155 4YZ 0.00105 0.00076 0.00548 0.00418 0.00166 156 20 O 1S 0.02481 -0.00415 0.05424 0.02181 -0.04103 157 2S -0.05567 0.00832 -0.12253 -0.05185 0.09508 158 2PX 0.04179 -0.02864 -0.09293 0.14148 0.01405 159 2PY 0.01996 -0.01048 -0.06023 0.04566 0.07355 160 2PZ -0.01570 0.00710 0.07683 -0.09937 0.01418 161 3S -0.07292 0.01687 -0.17578 -0.06188 0.13303 162 3PX 0.01590 -0.01071 -0.04346 0.06701 0.00159 163 3PY 0.00897 -0.00651 -0.02805 0.01679 0.03879 164 3PZ -0.00627 0.00145 0.03389 -0.04752 0.01121 165 4XX 0.00347 -0.00171 0.00054 0.00660 0.00100 166 4YY -0.00062 0.00116 0.00779 -0.00284 -0.00611 167 4ZZ 0.00083 -0.00062 0.00268 -0.00017 -0.00051 168 4XY -0.00154 0.00193 0.00499 -0.00521 0.00322 169 4XZ -0.00006 -0.00053 0.00013 -0.00338 0.00193 170 4YZ 0.00105 -0.00076 -0.00548 0.00418 -0.00166 171 21 C 1S 0.00000 -0.02034 -0.12141 0.00000 0.04215 172 2S 0.00000 0.04199 0.25755 0.00000 -0.08872 173 2PX 0.00000 -0.00621 -0.07186 0.00000 0.02186 174 2PY -0.05584 0.00000 0.00000 -0.15599 0.00000 175 2PZ 0.00000 -0.00912 0.06340 0.00000 -0.01651 176 3S 0.00000 0.03322 0.23676 0.00000 -0.08987 177 3PX 0.00000 -0.00571 -0.02423 0.00000 0.00379 178 3PY -0.00729 0.00000 0.00000 -0.03932 0.00000 179 3PZ 0.00000 0.00182 0.02848 0.00000 -0.00634 180 4XX 0.00000 -0.00160 0.00012 0.00000 -0.00272 181 4YY 0.00000 0.00072 -0.00978 0.00000 0.00875 182 4ZZ 0.00000 -0.00079 0.00033 0.00000 -0.00291 183 4XY -0.00456 0.00000 0.00000 -0.00997 0.00000 184 4XZ 0.00000 -0.00010 0.00694 0.00000 0.00005 185 4YZ 0.00554 0.00000 0.00000 0.01041 0.00000 186 22 H 1S 0.00000 0.00734 0.11182 0.00000 -0.04289 187 2S 0.00000 -0.00560 0.03266 0.00000 -0.01825 188 23 H 1S 0.00000 0.01537 0.11429 0.00000 -0.04272 189 2S 0.00000 0.00248 0.03769 0.00000 -0.01680 21 22 23 24 25 O O O O O Eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 1 1 C 1S 0.08680 0.00193 -0.01391 0.06734 0.00309 2 2S -0.17608 -0.00166 0.02932 -0.13731 -0.00575 3 2PX 0.00251 -0.05369 0.13293 -0.08690 0.08820 4 2PY -0.11931 -0.07983 0.02580 -0.09463 0.14133 5 2PZ 0.00256 0.03539 -0.09307 0.03257 -0.02303 6 3S -0.15594 -0.02332 0.03734 -0.14580 -0.00522 7 3PX -0.00428 -0.01135 0.04039 -0.03028 0.03074 8 3PY -0.04638 -0.02425 0.00913 -0.04286 0.03660 9 3PZ 0.00537 0.00918 -0.03191 0.00964 -0.00552 10 4XX -0.00429 -0.00097 0.00143 0.00024 0.00262 11 4YY 0.00674 -0.00071 0.00272 0.00552 0.00005 12 4ZZ 0.00484 -0.00031 -0.00229 0.00273 0.00216 13 4XY -0.00272 0.00172 0.00066 -0.01125 -0.00116 14 4XZ 0.00612 -0.00015 0.00020 0.00434 -0.00274 15 4YZ 0.00164 -0.00103 0.00016 0.00482 0.00045 16 2 C 1S 0.02372 0.00276 0.00962 -0.05892 -0.01622 17 2S -0.04982 -0.00784 -0.01417 0.12498 0.03878 18 2PX -0.10962 -0.02923 -0.09286 -0.08847 0.04477 19 2PY -0.00307 -0.12726 0.08273 0.04784 0.11458 20 2PZ 0.08952 0.02642 -0.01346 -0.02261 0.03728 21 3S -0.04743 -0.00126 -0.04792 0.13722 0.02722 22 3PX -0.03253 -0.00328 -0.02387 -0.03180 0.03919 23 3PY -0.00438 -0.06443 0.05296 0.03120 0.06629 24 3PZ 0.02762 0.01190 -0.00296 -0.01310 0.00292 25 4XX -0.00345 0.00053 0.00398 -0.00731 -0.00106 26 4YY -0.00154 -0.00034 -0.00026 0.00637 0.00344 27 4ZZ 0.00693 -0.00376 0.00048 -0.00605 -0.00080 28 4XY 0.00378 0.00127 0.00437 0.00285 0.00370 29 4XZ 0.00579 -0.00225 -0.00134 0.00425 -0.00176 30 4YZ -0.00313 0.00037 0.00013 0.00046 -0.00112 31 3 C 1S -0.02371 0.00276 0.00962 0.05892 -0.01622 32 2S 0.04981 -0.00784 -0.01417 -0.12498 0.03878 33 2PX 0.10962 -0.02923 -0.09286 0.08847 0.04477 34 2PY -0.00307 0.12726 -0.08273 0.04784 -0.11458 35 2PZ -0.08952 0.02642 -0.01346 0.02261 0.03728 36 3S 0.04742 -0.00126 -0.04792 -0.13722 0.02722 37 3PX 0.03253 -0.00328 -0.02387 0.03180 0.03919 38 3PY -0.00438 0.06443 -0.05296 0.03120 -0.06629 39 3PZ -0.02762 0.01190 -0.00296 0.01310 0.00292 40 4XX 0.00345 0.00053 0.00398 0.00731 -0.00106 41 4YY 0.00154 -0.00034 -0.00026 -0.00637 0.00344 42 4ZZ -0.00693 -0.00376 0.00048 0.00605 -0.00080 43 4XY 0.00378 -0.00127 -0.00437 0.00285 -0.00370 44 4XZ -0.00579 -0.00225 -0.00134 -0.00425 -0.00176 45 4YZ -0.00313 -0.00037 -0.00013 0.00046 0.00112 46 4 C 1S -0.08680 0.00193 -0.01391 -0.06734 0.00308 47 2S 0.17608 -0.00166 0.02933 0.13730 -0.00575 48 2PX -0.00251 -0.05369 0.13293 0.08689 0.08820 49 2PY -0.11930 0.07983 -0.02580 -0.09463 -0.14134 50 2PZ -0.00256 0.03539 -0.09307 -0.03257 -0.02303 51 3S 0.15595 -0.02332 0.03735 0.14580 -0.00522 52 3PX 0.00428 -0.01135 0.04039 0.03027 0.03074 53 3PY -0.04638 0.02425 -0.00913 -0.04286 -0.03660 54 3PZ -0.00537 0.00917 -0.03191 -0.00964 -0.00552 55 4XX 0.00429 -0.00097 0.00143 -0.00024 0.00262 56 4YY -0.00674 -0.00071 0.00272 -0.00552 0.00005 57 4ZZ -0.00484 -0.00031 -0.00229 -0.00273 0.00216 58 4XY -0.00272 -0.00172 -0.00066 -0.01125 0.00116 59 4XZ -0.00612 -0.00015 0.00020 -0.00434 -0.00274 60 4YZ 0.00164 0.00103 -0.00016 0.00482 -0.00045 61 5 H 1S -0.10298 -0.04951 0.08928 -0.13642 0.08035 62 2S -0.04517 -0.03326 0.05827 -0.08354 0.06151 63 6 H 1S 0.10298 -0.04951 0.08929 0.13641 0.08035 64 2S 0.04517 -0.03326 0.05827 0.08354 0.06151 65 7 C 1S -0.03664 0.01143 -0.01177 0.00549 -0.00406 66 2S 0.07674 -0.02549 0.02359 -0.01245 0.00643 67 2PX -0.04056 0.01163 0.00112 0.13248 -0.06124 68 2PY 0.03917 -0.10782 0.05832 -0.00198 -0.13215 69 2PZ 0.00805 0.18007 0.07011 0.03910 0.01302 70 3S 0.07754 -0.02848 0.04269 -0.00945 0.01659 71 3PX -0.01213 0.00708 0.01245 0.04117 -0.02282 72 3PY 0.00969 -0.03915 0.02238 -0.00305 -0.05528 73 3PZ 0.00274 0.07428 0.04030 0.01399 0.01898 74 4XX -0.00214 0.00269 -0.00455 -0.00409 0.00027 75 4YY -0.00452 -0.00063 -0.00025 0.00263 0.00298 76 4ZZ 0.00191 -0.00495 0.00339 0.00218 -0.00347 77 4XY -0.00402 0.00024 -0.00063 0.01094 0.01190 78 4XZ -0.00155 -0.00250 -0.00340 0.00770 -0.00303 79 4YZ 0.00030 -0.00137 0.00232 0.00229 -0.00197 80 8 H 1S 0.03092 -0.11309 -0.00972 -0.02145 -0.02854 81 2S 0.01185 -0.06719 -0.00141 -0.01537 -0.01617 82 9 C 1S 0.03663 0.01143 -0.01177 -0.00549 -0.00406 83 2S -0.07674 -0.02549 0.02359 0.01245 0.00643 84 2PX 0.04056 0.01163 0.00112 -0.13248 -0.06124 85 2PY 0.03917 0.10782 -0.05832 -0.00198 0.13215 86 2PZ -0.00805 0.18007 0.07011 -0.03910 0.01302 87 3S -0.07753 -0.02848 0.04269 0.00945 0.01659 88 3PX 0.01213 0.00708 0.01245 -0.04117 -0.02282 89 3PY 0.00969 0.03915 -0.02238 -0.00305 0.05528 90 3PZ -0.00274 0.07428 0.04031 -0.01399 0.01898 91 4XX 0.00214 0.00269 -0.00455 0.00409 0.00027 92 4YY 0.00452 -0.00063 -0.00025 -0.00263 0.00298 93 4ZZ -0.00191 -0.00495 0.00339 -0.00218 -0.00347 94 4XY -0.00402 -0.00024 0.00063 0.01094 -0.01190 95 4XZ 0.00155 -0.00250 -0.00340 -0.00770 -0.00303 96 4YZ 0.00030 0.00137 -0.00232 0.00229 0.00197 97 10 H 1S -0.03092 -0.11309 -0.00972 0.02145 -0.02854 98 2S -0.01185 -0.06719 -0.00141 0.01537 -0.01617 99 11 H 1S 0.02245 -0.06743 0.03415 -0.07903 0.07778 100 2S 0.00851 -0.03489 0.01609 -0.03651 0.03872 101 12 H 1S -0.02246 -0.06743 0.03415 0.07903 0.07778 102 2S -0.00851 -0.03489 0.01609 0.03651 0.03872 103 13 C 1S 0.07208 0.01424 0.00188 -0.03853 0.00233 104 2S -0.14495 -0.02901 -0.00572 0.07962 -0.00652 105 2PX 0.02127 -0.03932 -0.11828 0.02356 0.03779 106 2PY 0.07240 0.03949 -0.03762 -0.03636 -0.06815 107 2PZ -0.02723 -0.08526 0.04684 0.07490 0.01056 108 3S -0.14929 -0.03732 0.00123 0.08647 0.01328 109 3PX 0.00960 -0.01950 -0.05451 0.00817 0.01048 110 3PY 0.02784 0.01658 -0.00933 -0.01714 -0.02866 111 3PZ -0.01399 -0.03024 0.00738 0.03398 0.00086 112 4XX -0.00469 -0.00351 0.00414 0.00581 0.00165 113 4YY 0.00821 -0.00151 -0.00053 -0.00513 -0.00055 114 4ZZ 0.00137 0.00264 -0.00206 -0.00417 0.00111 115 4XY -0.00169 0.00051 0.00123 -0.00164 -0.00118 116 4XZ -0.00192 -0.00047 -0.00071 -0.00010 0.00146 117 4YZ 0.00331 -0.00223 0.00177 -0.00654 0.00261 118 14 H 1S -0.08127 -0.01894 0.07403 0.04723 -0.00630 119 2S -0.03025 -0.01074 0.05481 0.02151 -0.01476 120 15 H 1S -0.06664 -0.05731 -0.02881 0.07269 0.03092 121 2S -0.02584 -0.03327 -0.01087 0.04264 0.02390 122 16 C 1S -0.07208 0.01424 0.00188 0.03853 0.00233 123 2S 0.14496 -0.02901 -0.00572 -0.07962 -0.00652 124 2PX -0.02127 -0.03932 -0.11828 -0.02356 0.03779 125 2PY 0.07239 -0.03949 0.03762 -0.03636 0.06815 126 2PZ 0.02723 -0.08526 0.04684 -0.07490 0.01056 127 3S 0.14929 -0.03732 0.00123 -0.08647 0.01328 128 3PX -0.00960 -0.01950 -0.05451 -0.00817 0.01048 129 3PY 0.02784 -0.01658 0.00933 -0.01714 0.02866 130 3PZ 0.01399 -0.03024 0.00738 -0.03398 0.00086 131 4XX 0.00469 -0.00351 0.00414 -0.00581 0.00165 132 4YY -0.00821 -0.00151 -0.00053 0.00512 -0.00055 133 4ZZ -0.00137 0.00264 -0.00206 0.00417 0.00111 134 4XY -0.00169 -0.00051 -0.00123 -0.00164 0.00118 135 4XZ 0.00192 -0.00047 -0.00071 0.00010 0.00146 136 4YZ 0.00331 0.00223 -0.00177 -0.00654 -0.00261 137 17 H 1S 0.08127 -0.01894 0.07403 -0.04723 -0.00630 138 2S 0.03025 -0.01074 0.05481 -0.02151 -0.01476 139 18 H 1S 0.06664 -0.05731 -0.02881 -0.07269 0.03092 140 2S 0.02584 -0.03327 -0.01087 -0.04264 0.02390 141 19 O 1S -0.01282 0.00890 0.01123 -0.00526 0.03925 142 2S 0.03016 -0.01830 -0.02516 0.01138 -0.08532 143 2PX -0.10703 0.06648 0.12453 0.12583 -0.00201 144 2PY 0.03170 0.08483 -0.05533 -0.03918 0.22848 145 2PZ 0.05798 0.08952 0.08977 -0.12709 -0.00593 146 3S 0.04165 -0.03387 -0.04586 0.02466 -0.15277 147 3PX -0.05080 0.03793 0.06635 0.06093 0.00237 148 3PY 0.01341 0.04686 -0.03259 -0.01644 0.13399 149 3PZ 0.02481 0.04767 0.05500 -0.06565 -0.00775 150 4XX -0.00401 -0.00205 0.00464 0.00107 -0.00653 151 4YY 0.00203 0.00631 -0.00502 -0.00208 0.01879 152 4ZZ 0.00014 -0.00355 0.00359 -0.00027 -0.00414 153 4XY -0.00384 0.00931 0.00485 0.00445 0.00762 154 4XZ 0.00068 0.00572 0.00156 -0.00234 0.00270 155 4YZ 0.00254 0.00412 0.00729 -0.00490 -0.00273 156 20 O 1S 0.01282 0.00890 0.01123 0.00526 0.03925 157 2S -0.03016 -0.01830 -0.02516 -0.01138 -0.08532 158 2PX 0.10702 0.06649 0.12453 -0.12583 -0.00201 159 2PY 0.03170 -0.08483 0.05533 -0.03918 -0.22848 160 2PZ -0.05798 0.08952 0.08977 0.12709 -0.00593 161 3S -0.04166 -0.03387 -0.04586 -0.02465 -0.15277 162 3PX 0.05080 0.03793 0.06635 -0.06093 0.00236 163 3PY 0.01341 -0.04686 0.03258 -0.01644 -0.13399 164 3PZ -0.02481 0.04767 0.05500 0.06565 -0.00775 165 4XX 0.00401 -0.00205 0.00464 -0.00107 -0.00653 166 4YY -0.00203 0.00631 -0.00502 0.00208 0.01879 167 4ZZ -0.00014 -0.00355 0.00359 0.00027 -0.00414 168 4XY -0.00384 -0.00931 -0.00485 0.00445 -0.00762 169 4XZ -0.00068 0.00572 0.00156 0.00234 0.00270 170 4YZ 0.00254 -0.00412 -0.00729 -0.00490 0.00273 171 21 C 1S 0.00000 0.01605 -0.01587 0.00000 -0.00980 172 2S 0.00000 -0.03539 0.03103 0.00000 0.02588 173 2PX 0.00000 0.18004 0.05602 0.00000 0.15956 174 2PY -0.10920 0.00000 0.00000 0.14972 0.00000 175 2PZ 0.00000 0.02076 0.24133 0.00000 -0.14602 176 3S 0.00000 -0.04072 0.04716 0.00000 0.00380 177 3PX 0.00000 0.07136 0.03476 0.00000 0.05369 178 3PY -0.02781 0.00000 0.00000 0.05310 0.00000 179 3PZ 0.00000 0.01721 0.08880 0.00000 -0.04914 180 4XX 0.00000 0.00034 0.00066 0.00000 0.00177 181 4YY 0.00000 0.00427 -0.00827 0.00000 0.00011 182 4ZZ 0.00000 -0.00189 0.00660 0.00000 -0.00199 183 4XY -0.00564 0.00000 0.00000 0.00709 0.00000 184 4XZ 0.00000 -0.00687 0.00569 0.00000 -0.01318 185 4YZ 0.00759 0.00000 0.00000 -0.00601 0.00000 186 22 H 1S 0.00000 0.00343 0.14246 0.00000 -0.05768 187 2S 0.00000 -0.00372 0.09288 0.00000 -0.04811 188 23 H 1S 0.00000 -0.10006 -0.03645 0.00000 -0.05369 189 2S 0.00000 -0.05518 -0.02021 0.00000 -0.04373 26 27 28 29 30 O O O O O Eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40504 1 1 C 1S 0.00046 0.00552 -0.00301 0.01844 0.02408 2 2S -0.00184 -0.01066 0.00471 -0.04244 -0.04728 3 2PX -0.06926 0.00725 -0.11615 0.08771 -0.03066 4 2PY 0.00766 -0.00196 -0.00467 0.24216 -0.02054 5 2PZ 0.08164 0.01939 -0.02998 -0.06753 0.03686 6 3S 0.01079 -0.01962 0.01988 -0.03752 -0.11673 7 3PX -0.02656 -0.00141 -0.05412 0.02862 0.00892 8 3PY 0.00404 0.01053 0.00171 0.07223 0.01493 9 3PZ 0.03796 0.01494 -0.01922 -0.02558 0.00623 10 4XX -0.00263 -0.00170 0.00205 0.01081 -0.00538 11 4YY -0.00067 0.00256 -0.00009 -0.00625 0.00540 12 4ZZ 0.00219 0.00134 -0.00384 0.00286 0.00224 13 4XY -0.00156 -0.00080 -0.00014 0.00347 -0.00626 14 4XZ -0.00050 -0.00178 0.00362 -0.00388 0.00224 15 4YZ -0.00056 0.00221 0.00252 -0.00181 0.00483 16 2 C 1S 0.00534 -0.02502 0.00260 0.00536 -0.00529 17 2S -0.00722 0.05344 -0.00415 -0.00962 0.00321 18 2PX 0.11274 0.02011 0.02026 -0.03153 0.12991 19 2PY 0.00949 0.06765 0.01706 -0.08622 0.19129 20 2PZ -0.00032 0.08164 -0.14125 -0.06317 0.03652 21 3S -0.03406 0.06853 -0.01720 -0.02251 0.04049 22 3PX 0.04325 -0.00359 0.00095 -0.00030 0.07184 23 3PY 0.01917 0.02680 0.01806 -0.03085 0.04357 24 3PZ 0.00670 0.04515 -0.05049 -0.03079 0.01210 25 4XX 0.00163 -0.00063 -0.00137 0.00310 -0.00925 26 4YY 0.00023 0.00644 0.00057 -0.00587 0.01193 27 4ZZ 0.00000 -0.00795 0.00181 0.00054 -0.00290 28 4XY -0.00575 0.00020 -0.00160 0.00727 -0.00383 29 4XZ 0.00292 -0.00391 -0.00180 0.00347 0.00152 30 4YZ 0.00023 -0.00265 0.00665 -0.00331 -0.00166 31 3 C 1S 0.00534 0.02502 0.00260 0.00536 0.00529 32 2S -0.00722 -0.05344 -0.00415 -0.00962 -0.00322 33 2PX 0.11274 -0.02010 0.02026 -0.03143 -0.12994 34 2PY -0.00949 0.06765 -0.01706 0.08607 0.19136 35 2PZ -0.00031 -0.08165 -0.14124 -0.06314 -0.03657 36 3S -0.03406 -0.06853 -0.01720 -0.02247 -0.04051 37 3PX 0.04325 0.00359 0.00095 -0.00024 -0.07184 38 3PY -0.01917 0.02680 -0.01806 0.03081 0.04359 39 3PZ 0.00670 -0.04515 -0.05049 -0.03078 -0.01212 40 4XX 0.00163 0.00063 -0.00137 0.00310 0.00925 41 4YY 0.00023 -0.00644 0.00057 -0.00586 -0.01193 42 4ZZ 0.00000 0.00795 0.00181 0.00053 0.00290 43 4XY 0.00575 0.00020 0.00160 -0.00726 -0.00384 44 4XZ 0.00292 0.00391 -0.00180 0.00347 -0.00151 45 4YZ -0.00023 -0.00265 -0.00665 0.00331 -0.00166 46 4 C 1S 0.00046 -0.00552 -0.00301 0.01846 -0.02407 47 2S -0.00184 0.01066 0.00471 -0.04248 0.04724 48 2PX -0.06926 -0.00726 -0.11615 0.08768 0.03073 49 2PY -0.00766 -0.00197 0.00467 -0.24214 -0.02073 50 2PZ 0.08164 -0.01939 -0.02998 -0.06750 -0.03691 51 3S 0.01079 0.01962 0.01988 -0.03761 0.11670 52 3PX -0.02656 0.00140 -0.05412 0.02863 -0.00889 53 3PY -0.00404 0.01053 -0.00171 -0.07225 0.01487 54 3PZ 0.03796 -0.01494 -0.01922 -0.02557 -0.00625 55 4XX -0.00263 0.00170 0.00205 0.01080 0.00538 56 4YY -0.00067 -0.00256 -0.00009 -0.00624 -0.00540 57 4ZZ 0.00219 -0.00134 -0.00384 0.00286 -0.00224 58 4XY 0.00156 -0.00080 0.00014 -0.00347 -0.00627 59 4XZ -0.00050 0.00178 0.00362 -0.00388 -0.00225 60 4YZ 0.00056 0.00221 -0.00252 0.00181 0.00483 61 5 H 1S -0.04571 -0.00744 -0.04350 0.12476 -0.06167 62 2S -0.03417 -0.00476 -0.03462 0.11822 -0.05497 63 6 H 1S -0.04571 0.00744 -0.04350 0.12471 0.06177 64 2S -0.03417 0.00476 -0.03462 0.11818 0.05506 65 7 C 1S -0.00335 0.04255 0.01434 -0.00872 0.02423 66 2S 0.00769 -0.08888 -0.03369 0.01771 -0.05149 67 2PX -0.07837 -0.12494 0.13141 0.12616 -0.09229 68 2PY 0.01214 -0.03980 0.02003 -0.02176 -0.00077 69 2PZ -0.05492 0.19700 -0.08922 0.04366 -0.15664 70 3S 0.01259 -0.12354 -0.03972 0.03579 -0.09522 71 3PX -0.01595 -0.05502 0.06767 0.05472 -0.04804 72 3PY 0.00629 -0.00672 0.00389 -0.00445 0.03860 73 3PZ -0.02225 0.07207 -0.04186 0.03294 -0.06217 74 4XX -0.00021 0.01162 -0.00107 -0.00380 0.00091 75 4YY -0.00007 0.00458 -0.00096 0.00173 0.00617 76 4ZZ 0.00210 -0.00938 0.00370 -0.00031 -0.00176 77 4XY -0.00095 -0.00949 0.00402 -0.00350 -0.00406 78 4XZ -0.00687 -0.00719 0.00010 0.00344 -0.00052 79 4YZ 0.00029 0.01559 -0.00178 -0.00064 -0.00700 80 8 H 1S 0.03384 -0.16412 0.04267 -0.01753 0.06116 81 2S 0.02158 -0.11999 0.03536 -0.00734 0.05574 82 9 C 1S -0.00335 -0.04255 0.01434 -0.00870 -0.02423 83 2S 0.00769 0.08888 -0.03369 0.01766 0.05151 84 2PX -0.07837 0.12494 0.13141 0.12608 0.09239 85 2PY -0.01214 -0.03980 -0.02003 0.02177 -0.00075 86 2PZ -0.05491 -0.19700 -0.08921 0.04354 0.15668 87 3S 0.01259 0.12354 -0.03973 0.03571 0.09525 88 3PX -0.01596 0.05502 0.06767 0.05468 0.04808 89 3PY -0.00629 -0.00672 -0.00389 0.00442 0.03860 90 3PZ -0.02224 -0.07207 -0.04186 0.03289 0.06220 91 4XX -0.00021 -0.01162 -0.00107 -0.00380 -0.00091 92 4YY -0.00007 -0.00458 -0.00096 0.00173 -0.00617 93 4ZZ 0.00210 0.00938 0.00370 -0.00031 0.00176 94 4XY 0.00095 -0.00949 -0.00402 0.00350 -0.00405 95 4XZ -0.00687 0.00719 0.00010 0.00344 0.00052 96 4YZ -0.00029 0.01559 0.00178 0.00064 -0.00700 97 10 H 1S 0.03383 0.16412 0.04266 -0.01748 -0.06118 98 2S 0.02158 0.12000 0.03536 -0.00730 -0.05575 99 11 H 1S 0.00217 -0.06597 0.00943 -0.06084 -0.13104 100 2S -0.00143 -0.04752 0.00412 -0.04799 -0.12233 101 12 H 1S 0.00217 0.06597 0.00943 -0.06095 0.13099 102 2S -0.00143 0.04752 0.00412 -0.04809 0.12229 103 13 C 1S 0.00677 -0.02386 -0.00004 -0.00816 -0.00893 104 2S -0.01464 0.04805 0.00003 0.01999 0.01312 105 2PX 0.19593 -0.00106 -0.06387 0.12163 -0.12535 106 2PY -0.01739 -0.01901 -0.00641 0.15779 0.01036 107 2PZ 0.03157 0.08492 0.14626 -0.01827 -0.02689 108 3S -0.02385 0.07547 -0.00415 0.01803 0.06431 109 3PX 0.08888 0.00362 -0.02890 0.04793 -0.06365 110 3PY 0.00076 -0.01084 -0.00068 0.07055 0.03555 111 3PZ 0.00406 0.03437 0.06392 -0.01473 -0.02333 112 4XX 0.00151 0.00441 0.00599 -0.00536 0.00071 113 4YY -0.00120 -0.00372 0.00023 0.00386 -0.00430 114 4ZZ 0.00033 -0.00232 -0.00304 -0.00046 0.00227 115 4XY -0.00238 0.00022 0.00062 -0.00132 0.00881 116 4XZ 0.00525 0.00059 -0.00239 0.00777 -0.00171 117 4YZ 0.00023 -0.00687 -0.00038 -0.00183 -0.00160 118 14 H 1S -0.08051 0.04787 0.07144 -0.09659 0.06801 119 2S -0.03903 0.03031 0.06000 -0.07818 0.06022 120 15 H 1S 0.09544 0.05297 0.01690 0.02860 -0.06370 121 2S 0.07451 0.03270 0.01291 0.03047 -0.04805 122 16 C 1S 0.00677 0.02386 -0.00004 -0.00817 0.00892 123 2S -0.01464 -0.04805 0.00003 0.02000 -0.01310 124 2PX 0.19593 0.00107 -0.06387 0.12153 0.12544 125 2PY 0.01739 -0.01901 0.00641 -0.15780 0.01023 126 2PZ 0.03158 -0.08491 0.14626 -0.01829 0.02688 127 3S -0.02384 -0.07547 -0.00415 0.01808 -0.06429 128 3PX 0.08889 -0.00362 -0.02890 0.04788 0.06369 129 3PY -0.00076 -0.01084 0.00068 -0.07058 0.03549 130 3PZ 0.00406 -0.03436 0.06392 -0.01475 0.02332 131 4XX 0.00151 -0.00441 0.00599 -0.00536 -0.00071 132 4YY -0.00120 0.00372 0.00023 0.00386 0.00430 133 4ZZ 0.00033 0.00232 -0.00304 -0.00046 -0.00227 134 4XY 0.00238 0.00022 -0.00062 0.00131 0.00881 135 4XZ 0.00525 -0.00059 -0.00239 0.00776 0.00171 136 4YZ -0.00023 -0.00687 0.00038 0.00183 -0.00160 137 17 H 1S -0.08050 -0.04787 0.07144 -0.09653 -0.06809 138 2S -0.03903 -0.03031 0.06000 -0.07813 -0.06028 139 18 H 1S 0.09545 -0.05297 0.01690 0.02855 0.06373 140 2S 0.07451 -0.03270 0.01291 0.03043 0.04807 141 19 O 1S 0.00553 0.01441 -0.02064 -0.02306 0.01425 142 2S -0.01322 -0.03290 0.04505 0.05091 -0.03320 143 2PX 0.11737 -0.20762 -0.13553 -0.06662 0.08289 144 2PY -0.01223 0.05806 0.03950 -0.08515 0.05049 145 2PZ 0.05174 0.05533 0.12868 0.08977 0.15651 146 3S -0.01625 -0.06491 0.09527 0.09729 -0.05100 147 3PX 0.06850 -0.10967 -0.06698 -0.04242 0.06301 148 3PY -0.00120 0.02796 0.01688 -0.05563 0.02923 149 3PZ 0.03128 0.01942 0.07097 0.05479 0.09967 150 4XX -0.00169 -0.00292 -0.00948 0.00065 0.00429 151 4YY -0.00119 0.00269 0.00217 -0.00604 0.00039 152 4ZZ 0.00395 0.00445 -0.00012 -0.00023 -0.00257 153 4XY 0.00691 -0.00696 -0.00364 -0.00358 0.00466 154 4XZ -0.00181 -0.00387 0.00299 0.00134 0.00493 155 4YZ 0.00563 0.00213 0.00622 0.00428 0.00591 156 20 O 1S 0.00553 -0.01441 -0.02064 -0.02305 -0.01426 157 2S -0.01322 0.03290 0.04505 0.05089 0.03324 158 2PX 0.11736 0.20762 -0.13553 -0.06656 -0.08294 159 2PY 0.01223 0.05806 -0.03950 0.08511 0.05056 160 2PZ 0.05174 -0.05532 0.12868 0.08990 -0.15644 161 3S -0.01625 0.06491 0.09527 0.09725 0.05107 162 3PX 0.06849 0.10968 -0.06698 -0.04237 -0.06304 163 3PY 0.00120 0.02795 -0.01688 0.05561 0.02927 164 3PZ 0.03128 -0.01941 0.07097 0.05487 -0.09963 165 4XX -0.00169 0.00292 -0.00948 0.00065 -0.00429 166 4YY -0.00119 -0.00269 0.00217 -0.00604 -0.00039 167 4ZZ 0.00395 -0.00445 -0.00012 -0.00024 0.00257 168 4XY -0.00691 -0.00696 0.00364 0.00358 0.00466 169 4XZ -0.00181 0.00387 0.00299 0.00134 -0.00493 170 4YZ -0.00563 0.00213 -0.00622 -0.00429 0.00591 171 21 C 1S -0.01505 0.00000 0.02143 0.01406 0.00001 172 2S 0.02995 0.00000 -0.04553 -0.02973 -0.00001 173 2PX 0.13751 0.00000 0.26578 0.01355 0.00000 174 2PY 0.00000 -0.17900 0.00000 0.00002 -0.05073 175 2PZ 0.27176 0.00000 -0.06317 0.00035 0.00000 176 3S 0.04685 0.00000 -0.05369 -0.03387 -0.00001 177 3PX 0.05197 0.00000 0.10818 -0.00445 0.00000 178 3PY 0.00000 -0.07837 0.00000 0.00001 -0.01912 179 3PZ 0.11514 0.00000 -0.02699 0.01066 0.00000 180 4XX -0.00569 0.00000 -0.01913 -0.00526 0.00000 181 4YY -0.00814 0.00000 0.02547 0.01285 0.00001 182 4ZZ 0.01196 0.00000 -0.00692 -0.00641 0.00000 183 4XY 0.00000 -0.00307 0.00000 0.00000 -0.00994 184 4XZ 0.00009 0.00000 -0.00608 0.00309 0.00000 185 4YZ 0.00000 0.01061 0.00000 0.00000 -0.00537 186 22 H 1S 0.16722 0.00000 -0.04192 -0.02670 -0.00001 187 2S 0.10426 0.00000 -0.02041 -0.03095 -0.00001 188 23 H 1S -0.09293 0.00000 -0.17246 -0.02630 -0.00001 189 2S -0.07370 0.00000 -0.12709 -0.01863 -0.00001 31 32 33 34 35 O O O O O Eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 1 1 C 1S -0.00292 0.00773 -0.00915 -0.00047 -0.00817 2 2S 0.00630 -0.01824 0.02115 0.00338 0.01270 3 2PX -0.00756 0.15588 -0.15892 0.00976 -0.03973 4 2PY -0.12168 0.01340 0.19381 -0.10804 0.00343 5 2PZ -0.06072 -0.10270 0.03400 -0.04767 0.01619 6 3S 0.00438 -0.05425 0.03731 -0.01809 0.06568 7 3PX -0.00312 0.04374 -0.07160 0.01191 -0.03967 8 3PY -0.03981 0.03823 0.07476 -0.04367 -0.00818 9 3PZ -0.02934 -0.03639 0.01179 -0.02533 0.01334 10 4XX -0.00102 -0.00147 0.00509 -0.00327 0.00145 11 4YY 0.00247 0.00775 -0.00249 0.00301 -0.00262 12 4ZZ -0.00364 -0.00285 -0.00209 -0.00098 -0.00097 13 4XY -0.00029 0.01040 0.00102 -0.00189 -0.00223 14 4XZ 0.00481 0.00268 -0.00215 0.00290 -0.00125 15 4YZ 0.00201 -0.00703 0.00048 0.00045 0.00108 16 2 C 1S 0.00443 0.02481 0.00007 -0.00270 -0.00972 17 2S -0.00907 -0.06004 0.00114 0.00469 0.02192 18 2PX -0.10835 -0.11489 0.14390 -0.09075 0.01208 19 2PY 0.03433 0.24366 -0.02939 0.06976 -0.07350 20 2PZ -0.08901 -0.02972 -0.16414 -0.07908 0.00449 21 3S -0.01820 -0.07661 0.00289 0.01749 0.03241 22 3PX -0.04367 -0.06582 0.06478 -0.03746 -0.02827 23 3PY 0.01317 0.07817 -0.01068 0.03524 -0.03577 24 3PZ -0.02132 -0.01574 -0.07041 -0.06566 0.00029 25 4XX 0.00178 -0.00355 0.00704 -0.00057 -0.00088 26 4YY 0.00132 0.01183 -0.00187 0.00558 -0.00370 27 4ZZ -0.00134 -0.00437 -0.00534 -0.00355 0.00223 28 4XY 0.00236 0.00441 -0.00164 -0.00278 -0.00116 29 4XZ 0.00596 -0.00082 -0.00858 0.00483 -0.00399 30 4YZ 0.00847 -0.00038 0.00321 -0.00600 0.00028 31 3 C 1S 0.00443 -0.02481 0.00007 -0.00270 0.00972 32 2S -0.00907 0.06004 0.00114 0.00469 -0.02192 33 2PX -0.10834 0.11490 0.14390 -0.09074 -0.01208 34 2PY -0.03433 0.24366 0.02938 -0.06976 -0.07350 35 2PZ -0.08901 0.02972 -0.16414 -0.07908 -0.00449 36 3S -0.01820 0.07662 0.00289 0.01748 -0.03241 37 3PX -0.04367 0.06582 0.06478 -0.03746 0.02827 38 3PY -0.01317 0.07817 0.01068 -0.03524 -0.03577 39 3PZ -0.02132 0.01574 -0.07041 -0.06566 -0.00029 40 4XX 0.00178 0.00355 0.00704 -0.00057 0.00088 41 4YY 0.00132 -0.01183 -0.00187 0.00558 0.00370 42 4ZZ -0.00134 0.00437 -0.00534 -0.00355 -0.00223 43 4XY -0.00236 0.00441 0.00164 0.00278 -0.00116 44 4XZ 0.00596 0.00082 -0.00858 0.00483 0.00399 45 4YZ -0.00847 -0.00038 -0.00321 0.00600 0.00028 46 4 C 1S -0.00292 -0.00773 -0.00915 -0.00047 0.00817 47 2S 0.00630 0.01824 0.02115 0.00338 -0.01270 48 2PX -0.00757 -0.15588 -0.15892 0.00976 0.03973 49 2PY 0.12168 0.01341 -0.19381 0.10804 0.00342 50 2PZ -0.06072 0.10270 0.03400 -0.04767 -0.01619 51 3S 0.00438 0.05425 0.03730 -0.01809 -0.06568 52 3PX -0.00312 -0.04374 -0.07160 0.01191 0.03967 53 3PY 0.03981 0.03823 -0.07476 0.04367 -0.00818 54 3PZ -0.02934 0.03639 0.01179 -0.02534 -0.01334 55 4XX -0.00102 0.00147 0.00509 -0.00327 -0.00145 56 4YY 0.00247 -0.00775 -0.00249 0.00301 0.00262 57 4ZZ -0.00364 0.00285 -0.00209 -0.00098 0.00097 58 4XY 0.00029 0.01040 -0.00102 0.00189 -0.00223 59 4XZ 0.00481 -0.00268 -0.00215 0.00290 0.00125 60 4YZ -0.00201 -0.00703 -0.00048 -0.00045 0.00108 61 5 H 1S -0.03177 0.10275 0.00079 -0.02672 -0.01593 62 2S -0.03204 0.09813 0.00301 -0.02958 -0.01337 63 6 H 1S -0.03177 -0.10275 0.00079 -0.02672 0.01593 64 2S -0.03204 -0.09813 0.00301 -0.02958 0.01337 65 7 C 1S -0.01765 0.00737 0.00528 0.00792 0.02964 66 2S 0.03803 -0.00978 -0.00934 -0.01706 -0.06294 67 2PX 0.07247 0.01011 -0.09504 -0.01582 0.07551 68 2PY -0.02210 0.02565 -0.02007 0.23441 0.00787 69 2PZ 0.17629 -0.01164 0.08694 0.02042 -0.04101 70 3S 0.06374 -0.07005 -0.01698 -0.04369 -0.12029 71 3PX 0.04752 -0.00270 -0.03489 -0.01044 -0.02211 72 3PY -0.00127 0.03888 -0.00949 0.09436 0.04013 73 3PZ 0.07408 -0.00489 0.03596 0.01511 -0.01514 74 4XX 0.00184 -0.00809 0.01364 0.00707 -0.00278 75 4YY 0.00275 0.00639 -0.00153 -0.00969 0.00732 76 4ZZ -0.01016 0.00178 -0.01161 0.00434 -0.00213 77 4XY 0.00003 0.00380 -0.00200 0.00662 -0.00516 78 4XZ -0.00032 -0.00137 -0.00570 -0.00342 0.00837 79 4YZ 0.00200 0.00178 0.00013 -0.00203 0.00085 80 8 H 1S -0.09128 0.00853 -0.07017 0.03948 -0.00764 81 2S -0.08743 0.01177 -0.06419 0.04270 0.00696 82 9 C 1S -0.01764 -0.00737 0.00528 0.00792 -0.02964 83 2S 0.03803 0.00978 -0.00934 -0.01706 0.06294 84 2PX 0.07246 -0.01012 -0.09504 -0.01583 -0.07551 85 2PY 0.02210 0.02565 0.02007 -0.23441 0.00787 86 2PZ 0.17629 0.01164 0.08694 0.02042 0.04101 87 3S 0.06374 0.07005 -0.01698 -0.04369 0.12029 88 3PX 0.04751 0.00269 -0.03489 -0.01044 0.02211 89 3PY 0.00127 0.03888 0.00949 -0.09436 0.04013 90 3PZ 0.07409 0.00489 0.03596 0.01511 0.01514 91 4XX 0.00184 0.00809 0.01364 0.00707 0.00278 92 4YY 0.00275 -0.00639 -0.00153 -0.00969 -0.00732 93 4ZZ -0.01016 -0.00178 -0.01161 0.00434 0.00213 94 4XY -0.00003 0.00380 0.00200 -0.00662 -0.00516 95 4XZ -0.00032 0.00137 -0.00570 -0.00342 -0.00837 96 4YZ -0.00200 0.00178 -0.00013 0.00203 0.00085 97 10 H 1S -0.09128 -0.00853 -0.07017 0.03949 0.00764 98 2S -0.08743 -0.01177 -0.06419 0.04270 -0.00696 99 11 H 1S 0.01700 -0.13429 -0.01668 0.05231 0.04036 100 2S 0.01631 -0.13890 -0.01502 0.03861 0.03348 101 12 H 1S 0.01701 0.13429 -0.01668 0.05231 -0.04036 102 2S 0.01631 0.13890 -0.01502 0.03861 -0.03348 103 13 C 1S 0.01172 -0.00885 0.00449 -0.01270 0.00462 104 2S -0.02410 0.01636 -0.00878 0.02563 -0.01167 105 2PX 0.13367 0.13753 -0.08446 0.03914 0.12479 106 2PY -0.11761 0.01533 0.09144 0.25819 -0.00141 107 2PZ 0.16594 -0.09907 0.13556 0.00292 0.04273 108 3S -0.04537 0.05482 -0.01742 0.06211 -0.00894 109 3PX 0.05913 0.06556 -0.04435 0.02002 0.04651 110 3PY -0.05089 0.03088 0.04566 0.11829 -0.00207 111 3PZ 0.08352 -0.03897 0.07051 -0.00277 0.01639 112 4XX 0.00766 -0.00370 0.00392 -0.00767 0.00049 113 4YY -0.00342 -0.00508 0.00163 0.00900 0.00152 114 4ZZ 0.00079 0.00684 -0.00351 -0.00525 -0.00143 115 4XY -0.00063 -0.00905 0.00003 0.00010 -0.00836 116 4XZ 0.01163 0.00199 -0.00638 0.00446 0.00724 117 4YZ 0.00003 0.00214 -0.00125 0.00195 -0.00147 118 14 H 1S -0.01486 -0.09833 0.05974 -0.07608 -0.06768 119 2S -0.01324 -0.08929 0.04902 -0.08232 -0.07209 120 15 H 1S 0.13927 0.04100 -0.02362 -0.02829 0.08295 121 2S 0.12385 0.02964 -0.02041 -0.03237 0.08746 122 16 C 1S 0.01172 0.00885 0.00449 -0.01270 -0.00462 123 2S -0.02410 -0.01636 -0.00878 0.02563 0.01167 124 2PX 0.13367 -0.13753 -0.08446 0.03914 -0.12479 125 2PY 0.11761 0.01533 -0.09144 -0.25819 -0.00141 126 2PZ 0.16594 0.09906 0.13556 0.00292 -0.04273 127 3S -0.04537 -0.05482 -0.01742 0.06211 0.00894 128 3PX 0.05913 -0.06556 -0.04435 0.02002 -0.04651 129 3PY 0.05089 0.03088 -0.04565 -0.11829 -0.00207 130 3PZ 0.08352 0.03897 0.07051 -0.00277 -0.01639 131 4XX 0.00766 0.00370 0.00392 -0.00767 -0.00049 132 4YY -0.00342 0.00508 0.00163 0.00900 -0.00152 133 4ZZ 0.00079 -0.00684 -0.00351 -0.00525 0.00143 134 4XY 0.00063 -0.00905 -0.00003 -0.00010 -0.00836 135 4XZ 0.01163 -0.00199 -0.00638 0.00446 -0.00724 136 4YZ -0.00003 0.00214 0.00125 -0.00195 -0.00147 137 17 H 1S -0.01486 0.09833 0.05974 -0.07608 0.06768 138 2S -0.01324 0.08929 0.04902 -0.08232 0.07209 139 18 H 1S 0.13926 -0.04100 -0.02362 -0.02829 -0.08295 140 2S 0.12385 -0.02964 -0.02040 -0.03237 -0.08746 141 19 O 1S 0.00136 -0.00417 0.00726 0.02962 0.03474 142 2S -0.00582 0.01120 -0.01656 -0.05708 -0.06982 143 2PX 0.04255 0.00964 0.12415 0.08517 0.13662 144 2PY -0.01438 0.02981 0.01049 0.16101 0.35817 145 2PZ 0.02591 -0.06358 -0.11087 -0.02868 0.07859 146 3S 0.00482 0.01745 -0.02812 -0.14763 -0.13340 147 3PX 0.02679 -0.00063 0.07229 0.05613 0.09822 148 3PY -0.00320 0.02025 0.01665 0.10751 0.24283 149 3PZ 0.01487 -0.04178 -0.07023 -0.02273 0.05419 150 4XX 0.00569 -0.00063 0.00309 0.00360 0.00276 151 4YY -0.00149 0.00158 0.00034 0.01249 0.01631 152 4ZZ -0.00610 -0.00073 -0.00230 0.00014 -0.00154 153 4XY 0.00101 0.00139 0.00543 0.00059 0.01120 154 4XZ 0.00198 -0.00128 -0.00141 0.00029 0.00014 155 4YZ -0.00021 -0.00203 -0.00510 0.00158 0.00350 156 20 O 1S 0.00136 0.00417 0.00726 0.02962 -0.03474 157 2S -0.00582 -0.01120 -0.01656 -0.05708 0.06982 158 2PX 0.04254 -0.00964 0.12415 0.08517 -0.13662 159 2PY 0.01438 0.02981 -0.01049 -0.16101 0.35817 160 2PZ 0.02591 0.06358 -0.11087 -0.02869 -0.07858 161 3S 0.00482 -0.01745 -0.02812 -0.14763 0.13340 162 3PX 0.02679 0.00063 0.07229 0.05613 -0.09822 163 3PY 0.00320 0.02025 -0.01666 -0.10752 0.24283 164 3PZ 0.01487 0.04178 -0.07023 -0.02273 -0.05419 165 4XX 0.00569 0.00063 0.00309 0.00360 -0.00276 166 4YY -0.00149 -0.00158 0.00034 0.01249 -0.01631 167 4ZZ -0.00610 0.00073 -0.00230 0.00014 0.00154 168 4XY -0.00101 0.00139 -0.00543 -0.00059 0.01120 169 4XZ 0.00198 0.00128 -0.00141 0.00029 -0.00014 170 4YZ 0.00021 -0.00203 0.00510 -0.00158 0.00350 171 21 C 1S -0.00129 0.00000 -0.00192 -0.03050 0.00000 172 2S 0.00268 0.00000 0.00276 0.07524 0.00000 173 2PX -0.12020 0.00000 -0.12935 0.06173 0.00000 174 2PY 0.00000 0.01992 0.00000 0.00000 -0.17257 175 2PZ -0.07536 0.00000 0.03105 -0.07673 0.00000 176 3S 0.00124 0.00000 -0.01035 0.08408 0.00000 177 3PX -0.05273 0.00000 -0.04846 0.03502 0.00000 178 3PY 0.00000 0.02158 0.00000 0.00000 -0.00558 179 3PZ -0.01815 0.00000 0.00517 -0.02969 0.00000 180 4XX 0.01081 0.00000 0.01343 0.00549 0.00000 181 4YY -0.00271 0.00000 -0.01781 -0.00924 0.00000 182 4ZZ -0.00825 0.00000 0.00586 0.00034 0.00000 183 4XY 0.00000 0.00104 0.00000 0.00000 -0.02206 184 4XZ 0.00191 0.00000 0.00063 -0.00546 0.00000 185 4YZ 0.00000 0.00307 0.00000 0.00000 0.00834 186 22 H 1S -0.06098 0.00000 0.02528 -0.01291 0.00000 187 2S -0.06750 0.00000 0.03724 -0.02998 0.00000 188 23 H 1S 0.08909 0.00000 0.08651 0.01276 0.00000 189 2S 0.07465 0.00000 0.07716 0.00137 0.00000 36 37 38 39 40 O O O O O Eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 1 1 C 1S -0.00003 -0.01300 0.00204 -0.00605 -0.00587 2 2S 0.00066 0.03840 -0.00573 0.01451 0.01267 3 2PX -0.04844 -0.18846 -0.02022 -0.03986 0.10112 4 2PY 0.00075 0.02102 0.12053 0.01141 0.00685 5 2PZ -0.01057 0.06453 0.00419 0.06789 0.27537 6 3S -0.00789 -0.02528 -0.00081 0.03939 0.04534 7 3PX -0.02014 -0.04770 -0.01493 -0.02987 0.06848 8 3PY 0.01562 0.05740 0.04037 0.02281 0.01154 9 3PZ -0.00901 0.00225 0.00520 0.04669 0.19613 10 4XX 0.00168 -0.00004 0.00650 -0.00408 -0.00080 11 4YY -0.00012 -0.00118 -0.00590 0.00026 0.00102 12 4ZZ -0.00263 -0.00257 0.00208 0.00277 -0.00054 13 4XY -0.00443 -0.01605 0.00411 -0.00385 -0.00613 14 4XZ 0.00324 0.00256 -0.00394 -0.00187 0.00034 15 4YZ -0.00052 0.00585 -0.00214 0.00554 -0.01080 16 2 C 1S 0.01132 -0.00299 -0.00455 0.01537 0.01321 17 2S -0.02749 -0.00193 0.01719 -0.02671 -0.02087 18 2PX -0.01601 0.15853 -0.03349 0.17155 0.04565 19 2PY 0.01969 0.01680 -0.18671 0.02201 0.02332 20 2PZ -0.18675 -0.18828 0.00924 0.10168 -0.03256 21 3S -0.03634 0.06625 0.00744 -0.12673 -0.09896 22 3PX -0.01527 0.06476 -0.01351 0.07829 0.01879 23 3PY -0.00276 -0.02440 -0.06757 0.04451 0.04976 24 3PZ -0.07653 -0.09532 -0.00917 0.06667 -0.00269 25 4XX 0.00440 0.00326 0.00761 0.00028 0.01086 26 4YY -0.00012 0.00170 -0.01938 0.00027 0.00042 27 4ZZ -0.00374 -0.00560 0.00956 0.00107 -0.00827 28 4XY -0.00026 -0.00436 -0.00282 -0.00534 -0.00322 29 4XZ 0.00530 -0.00962 0.00143 -0.00475 0.00436 30 4YZ 0.00509 0.00567 0.00085 -0.00242 -0.00178 31 3 C 1S -0.01132 0.00299 -0.00455 -0.01537 0.01321 32 2S 0.02749 0.00193 0.01719 0.02671 -0.02087 33 2PX 0.01601 -0.15852 -0.03349 -0.17154 0.04569 34 2PY 0.01969 0.01680 0.18671 0.02201 -0.02333 35 2PZ 0.18674 0.18828 0.00924 -0.10169 -0.03254 36 3S 0.03634 -0.06625 0.00743 0.12671 -0.09898 37 3PX 0.01527 -0.06476 -0.01351 -0.07829 0.01881 38 3PY -0.00276 -0.02440 0.06756 0.04450 -0.04977 39 3PZ 0.07653 0.09532 -0.00916 -0.06668 -0.00268 40 4XX -0.00440 -0.00326 0.00761 -0.00028 0.01086 41 4YY 0.00012 -0.00170 -0.01938 -0.00027 0.00042 42 4ZZ 0.00374 0.00560 0.00956 -0.00107 -0.00827 43 4XY -0.00026 -0.00436 0.00282 -0.00534 0.00322 44 4XZ -0.00530 0.00962 0.00143 0.00475 0.00436 45 4YZ 0.00509 0.00567 -0.00085 -0.00242 0.00178 46 4 C 1S 0.00003 0.01300 0.00204 0.00604 -0.00587 47 2S -0.00066 -0.03840 -0.00573 -0.01451 0.01267 48 2PX 0.04844 0.18847 -0.02022 0.03988 0.10110 49 2PY 0.00075 0.02102 -0.12053 0.01140 -0.00685 50 2PZ 0.01057 -0.06452 0.00419 -0.06783 0.27539 51 3S 0.00789 0.02528 -0.00081 -0.03938 0.04535 52 3PX 0.02014 0.04770 -0.01493 0.02988 0.06847 53 3PY 0.01562 0.05740 -0.04037 0.02281 -0.01154 54 3PZ 0.00901 -0.00225 0.00520 -0.04665 0.19614 55 4XX -0.00168 0.00004 0.00650 0.00408 -0.00080 56 4YY 0.00012 0.00118 -0.00590 -0.00026 0.00102 57 4ZZ 0.00263 0.00257 0.00208 -0.00277 -0.00054 58 4XY -0.00443 -0.01605 -0.00411 -0.00385 0.00613 59 4XZ -0.00324 -0.00256 -0.00394 0.00187 0.00034 60 4YZ -0.00052 0.00585 0.00214 0.00554 0.01080 61 5 H 1S -0.02649 -0.11120 0.04353 -0.03752 -0.01260 62 2S -0.03085 -0.14670 0.05384 -0.04682 -0.01652 63 6 H 1S 0.02649 0.11120 0.04353 0.03752 -0.01261 64 2S 0.03085 0.14670 0.05384 0.04682 -0.01653 65 7 C 1S 0.00362 0.01132 0.00717 0.00610 -0.01770 66 2S 0.00018 -0.02109 -0.01668 -0.02000 0.03881 67 2PX 0.09602 -0.06632 0.02064 -0.08607 0.02106 68 2PY 0.02841 -0.03168 0.26834 0.00734 0.01647 69 2PZ 0.09324 0.01529 0.00284 -0.15165 -0.01681 70 3S -0.05549 -0.07290 -0.04028 -0.00518 0.08402 71 3PX 0.06256 -0.01676 0.01893 -0.00178 0.02995 72 3PY 0.05766 -0.02502 0.11280 0.00072 0.01902 73 3PZ 0.02592 -0.02635 0.01238 -0.04685 0.01754 74 4XX -0.00267 0.01193 0.00844 -0.01529 -0.01323 75 4YY 0.00436 -0.00190 -0.01606 0.00200 0.00277 76 4ZZ -0.00409 -0.00797 0.00952 0.01449 0.00965 77 4XY 0.00150 -0.00146 -0.00060 -0.00618 0.00201 78 4XZ -0.00244 -0.00661 -0.00085 -0.01073 -0.00599 79 4YZ 0.00805 0.00013 -0.00421 -0.00701 0.00023 80 8 H 1S -0.05878 -0.03917 0.06863 0.11878 0.04768 81 2S -0.06625 -0.04617 0.07998 0.14071 0.04015 82 9 C 1S -0.00362 -0.01132 0.00717 -0.00610 -0.01769 83 2S -0.00018 0.02109 -0.01668 0.02001 0.03881 84 2PX -0.09602 0.06632 0.02064 0.08608 0.02104 85 2PY 0.02841 -0.03168 -0.26834 0.00733 -0.01647 86 2PZ -0.09324 -0.01529 0.00284 0.15165 -0.01684 87 3S 0.05549 0.07290 -0.04028 0.00520 0.08402 88 3PX -0.06256 0.01676 0.01893 0.00178 0.02995 89 3PY 0.05766 -0.02502 -0.11280 0.00071 -0.01902 90 3PZ -0.02592 0.02635 0.01238 0.04685 0.01753 91 4XX 0.00267 -0.01193 0.00844 0.01528 -0.01324 92 4YY -0.00436 0.00190 -0.01606 -0.00200 0.00277 93 4ZZ 0.00409 0.00797 0.00952 -0.01449 0.00965 94 4XY 0.00150 -0.00146 0.00060 -0.00618 -0.00200 95 4XZ 0.00244 0.00661 -0.00085 0.01073 -0.00599 96 4YZ 0.00805 0.00013 0.00421 -0.00701 -0.00023 97 10 H 1S 0.05878 0.03917 0.06863 -0.11877 0.04771 98 2S 0.06625 0.04617 0.07998 -0.14070 0.04018 99 11 H 1S -0.00344 -0.02014 -0.14874 -0.00168 0.00464 100 2S -0.01869 -0.02410 -0.17475 -0.00993 0.00071 101 12 H 1S 0.00344 0.02015 -0.14874 0.00168 0.00464 102 2S 0.01870 0.02411 -0.17474 0.00992 0.00071 103 13 C 1S -0.00714 -0.00560 0.00363 -0.00159 0.01133 104 2S 0.01727 0.01566 -0.01280 0.00521 -0.02928 105 2PX -0.15932 0.15957 0.00460 0.03189 -0.04089 106 2PY -0.00860 -0.00784 -0.21005 0.00278 0.03875 107 2PZ -0.18469 -0.16265 -0.03175 0.06391 0.06878 108 3S 0.04401 0.02795 0.00656 -0.00025 -0.04831 109 3PX -0.07517 0.07395 0.00079 0.00284 -0.01296 110 3PY -0.00839 -0.00246 -0.10857 -0.01629 0.04057 111 3PZ -0.08102 -0.09698 -0.02638 0.07790 0.01191 112 4XX -0.00559 -0.00717 0.00474 0.00081 0.00337 113 4YY -0.00007 0.00000 -0.01057 -0.00105 -0.00134 114 4ZZ 0.00353 0.00538 0.00736 0.00050 -0.00223 115 4XY 0.01038 -0.01012 0.00095 -0.00188 0.00136 116 4XZ -0.01024 0.01051 0.00058 0.00671 -0.00507 117 4YZ 0.01093 0.00959 -0.00451 -0.00411 0.00068 118 14 H 1S 0.04677 -0.14682 0.03896 -0.01319 0.02830 119 2S 0.02119 -0.14887 0.03327 -0.07065 0.06244 120 15 H 1S -0.15492 0.04211 0.04329 0.05331 -0.02045 121 2S -0.16245 0.04807 0.04686 0.05345 -0.00005 122 16 C 1S 0.00714 0.00560 0.00363 0.00159 0.01133 123 2S -0.01727 -0.01566 -0.01280 -0.00522 -0.02928 124 2PX 0.15932 -0.15957 0.00461 -0.03190 -0.04088 125 2PY -0.00860 -0.00784 0.21005 0.00277 -0.03875 126 2PZ 0.18469 0.16265 -0.03175 -0.06389 0.06880 127 3S -0.04401 -0.02795 0.00656 0.00024 -0.04831 128 3PX 0.07517 -0.07395 0.00079 -0.00285 -0.01295 129 3PY -0.00839 -0.00246 0.10857 -0.01630 -0.04056 130 3PZ 0.08102 0.09698 -0.02637 -0.07790 0.01193 131 4XX 0.00559 0.00717 0.00474 -0.00081 0.00337 132 4YY 0.00007 0.00000 -0.01057 0.00105 -0.00134 133 4ZZ -0.00353 -0.00538 0.00736 -0.00050 -0.00223 134 4XY 0.01038 -0.01012 -0.00095 -0.00188 -0.00136 135 4XZ 0.01024 -0.01051 0.00058 -0.00671 -0.00507 136 4YZ 0.01093 0.00959 0.00451 -0.00411 -0.00068 137 17 H 1S -0.04677 0.14682 0.03896 0.01320 0.02830 138 2S -0.02119 0.14887 0.03327 0.07067 0.06242 139 18 H 1S 0.15492 -0.04211 0.04329 -0.05331 -0.02044 140 2S 0.16245 -0.04807 0.04686 -0.05345 -0.00004 141 19 O 1S 0.01460 0.00024 0.01968 -0.00494 0.00539 142 2S -0.02446 -0.00024 -0.03615 0.01250 -0.01105 143 2PX -0.06723 -0.06200 0.08237 -0.17165 0.08925 144 2PY 0.18741 -0.11056 0.12506 0.08898 -0.01449 145 2PZ -0.15842 0.07137 -0.00804 -0.30826 0.24471 146 3S -0.08189 -0.02783 -0.10087 0.02422 -0.02388 147 3PX -0.05700 -0.04664 0.05970 -0.14067 0.06327 148 3PY 0.12180 -0.08133 0.08703 0.06952 -0.01033 149 3PZ -0.10733 0.04599 -0.00937 -0.22748 0.18376 150 4XX -0.00264 0.00224 0.00403 -0.00065 0.00684 151 4YY 0.01056 -0.00414 0.00779 0.00549 -0.00083 152 4ZZ 0.00294 0.00243 0.00105 -0.00541 -0.00226 153 4XY 0.00020 -0.00469 -0.00161 -0.00505 0.00151 154 4XZ -0.00352 0.00013 0.00052 -0.00187 0.00372 155 4YZ -0.00564 0.00248 0.00298 -0.01064 0.00814 156 20 O 1S -0.01460 -0.00024 0.01968 0.00494 0.00538 157 2S 0.02446 0.00024 -0.03615 -0.01250 -0.01105 158 2PX 0.06723 0.06200 0.08237 0.17167 0.08921 159 2PY 0.18741 -0.11056 -0.12507 0.08899 0.01447 160 2PZ 0.15842 -0.07137 -0.00805 0.30831 0.24465 161 3S 0.08189 0.02783 -0.10087 -0.02423 -0.02387 162 3PX 0.05700 0.04664 0.05970 0.14068 0.06324 163 3PY 0.12180 -0.08133 -0.08704 0.06952 0.01031 164 3PZ 0.10733 -0.04599 -0.00937 0.22752 0.18370 165 4XX 0.00264 -0.00224 0.00403 0.00065 0.00684 166 4YY -0.01056 0.00414 0.00779 -0.00549 -0.00082 167 4ZZ -0.00294 -0.00243 0.00105 0.00541 -0.00226 168 4XY 0.00020 -0.00469 0.00161 -0.00505 -0.00151 169 4XZ 0.00352 -0.00013 0.00052 0.00187 0.00371 170 4YZ -0.00564 0.00248 -0.00298 -0.01064 -0.00814 171 21 C 1S 0.00000 0.00000 -0.02365 0.00000 -0.00014 172 2S 0.00000 0.00000 0.06163 0.00000 0.00406 173 2PX 0.00000 0.00000 0.04392 -0.00001 -0.06726 174 2PY -0.06986 -0.00834 0.00000 0.01279 0.00000 175 2PZ 0.00000 0.00000 -0.08449 -0.00002 -0.13740 176 3S 0.00000 0.00000 0.07191 0.00000 -0.00482 177 3PX 0.00000 0.00000 0.02517 0.00000 -0.00828 178 3PY 0.00151 -0.02799 0.00000 0.03916 0.00000 179 3PZ 0.00000 0.00000 -0.03369 0.00000 -0.00804 180 4XX 0.00000 0.00000 0.00515 0.00000 0.01685 181 4YY 0.00000 0.00000 -0.00616 0.00000 0.00858 182 4ZZ 0.00000 0.00000 -0.00209 0.00000 -0.02624 183 4XY -0.00167 0.00419 0.00000 0.01251 0.00000 184 4XZ 0.00000 0.00000 -0.00277 0.00000 0.00475 185 4YZ 0.01518 -0.00409 0.00000 0.02154 0.00000 186 22 H 1S 0.00000 0.00000 -0.02538 -0.00002 -0.13675 187 2S 0.00000 0.00000 -0.04234 -0.00002 -0.18968 188 23 H 1S 0.00000 0.00000 0.01914 0.00001 0.09536 189 2S 0.00000 0.00000 0.00799 0.00001 0.12456 41 42 43 44 45 O V V V V Eigenvalues -- -0.23773 0.01200 0.08131 0.10153 0.10908 1 1 C 1S -0.00441 0.00112 -0.01246 0.02553 0.04712 2 2S 0.00597 -0.00584 0.04216 -0.05780 -0.06530 3 2PX -0.13710 -0.17606 0.06435 0.02109 -0.10043 4 2PY 0.00819 -0.00398 0.02998 -0.02910 -0.10721 5 2PZ -0.20975 -0.35684 -0.01253 -0.02464 0.07923 6 3S 0.06082 0.01557 0.12310 -0.23762 -0.78792 7 3PX -0.11355 -0.26301 0.13596 -0.00711 -0.23905 8 3PY 0.01588 -0.00599 0.01951 -0.11938 -0.28984 9 3PZ -0.15277 -0.48935 -0.04288 -0.01218 0.14004 10 4XX -0.00327 -0.00060 0.00353 0.00512 0.00974 11 4YY 0.00056 -0.00051 0.00242 -0.00514 -0.00097 12 4ZZ 0.00260 0.00103 -0.00117 0.00437 -0.00147 13 4XY 0.00483 -0.01003 -0.00789 0.00054 0.01340 14 4XZ -0.00164 -0.00052 0.00039 -0.00134 -0.00374 15 4YZ 0.01069 -0.02045 0.00394 0.00027 -0.00741 16 2 C 1S 0.01324 -0.00029 -0.03487 -0.00240 0.01709 17 2S -0.01891 0.00380 0.05887 0.00151 -0.02783 18 2PX 0.09117 -0.00237 0.01840 0.02678 -0.00612 19 2PY 0.02478 0.00014 0.08590 0.00017 -0.11038 20 2PZ 0.07909 0.01526 -0.00389 -0.01282 0.01619 21 3S -0.12420 -0.04181 0.45154 0.03250 -0.28065 22 3PX 0.03384 -0.04679 0.03317 0.02747 0.06032 23 3PY 0.06334 0.02107 0.22846 0.04477 -0.35735 24 3PZ 0.06407 -0.08294 -0.01579 0.03978 -0.01124 25 4XX -0.00645 -0.01976 -0.00090 -0.00867 -0.01022 26 4YY 0.00086 0.00057 -0.01174 0.00127 0.01466 27 4ZZ 0.00844 0.01896 0.00700 0.00612 -0.00215 28 4XY -0.00174 0.00117 -0.00195 -0.00600 -0.00486 29 4XZ -0.00877 -0.01410 0.00296 0.01164 0.00209 30 4YZ -0.00104 0.00090 0.00306 0.00131 0.00587 31 3 C 1S 0.01324 0.00029 -0.03487 -0.00240 0.01709 32 2S -0.01891 -0.00380 0.05887 0.00152 -0.02783 33 2PX 0.09116 0.00237 0.01840 0.02678 -0.00612 34 2PY -0.02478 0.00015 -0.08590 -0.00017 0.11038 35 2PZ 0.07909 -0.01526 -0.00389 -0.01282 0.01619 36 3S -0.12420 0.04181 0.45154 0.03249 -0.28065 37 3PX 0.03384 0.04679 0.03317 0.02747 0.06032 38 3PY -0.06333 0.02107 -0.22846 -0.04477 0.35735 39 3PZ 0.06407 0.08294 -0.01579 0.03978 -0.01125 40 4XX -0.00645 0.01976 -0.00090 -0.00867 -0.01022 41 4YY 0.00086 -0.00057 -0.01174 0.00127 0.01466 42 4ZZ 0.00844 -0.01896 0.00700 0.00612 -0.00215 43 4XY 0.00174 0.00117 0.00195 0.00600 0.00486 44 4XZ -0.00877 0.01410 0.00296 0.01164 0.00209 45 4YZ 0.00104 0.00090 -0.00306 -0.00131 -0.00587 46 4 C 1S -0.00441 -0.00112 -0.01246 0.02553 0.04713 47 2S 0.00597 0.00584 0.04216 -0.05780 -0.06530 48 2PX -0.13710 0.17606 0.06436 0.02109 -0.10043 49 2PY -0.00820 -0.00397 -0.02998 0.02910 0.10721 50 2PZ -0.20975 0.35684 -0.01253 -0.02464 0.07923 51 3S 0.06082 -0.01558 0.12310 -0.23762 -0.78792 52 3PX -0.11355 0.26300 0.13596 -0.00711 -0.23906 53 3PY -0.01588 -0.00598 -0.01951 0.11938 0.28985 54 3PZ -0.15277 0.48935 -0.04287 -0.01219 0.14003 55 4XX -0.00327 0.00060 0.00353 0.00512 0.00974 56 4YY 0.00056 0.00051 0.00242 -0.00514 -0.00097 57 4ZZ 0.00260 -0.00103 -0.00117 0.00437 -0.00147 58 4XY -0.00483 -0.01003 0.00789 -0.00054 -0.01340 59 4XZ -0.00164 0.00052 0.00039 -0.00134 -0.00374 60 4YZ -0.01069 -0.02045 -0.00394 -0.00027 0.00741 61 5 H 1S -0.01111 0.00019 -0.01238 0.01981 0.06877 62 2S -0.01441 0.01043 -0.30521 0.20693 0.97037 63 6 H 1S -0.01111 -0.00018 -0.01238 0.01981 0.06878 64 2S -0.01441 -0.01041 -0.30520 0.20693 0.97038 65 7 C 1S 0.01157 0.03304 -0.03215 -0.01446 0.00792 66 2S -0.02861 -0.06080 0.06470 0.01413 -0.01563 67 2PX -0.09463 -0.04065 0.01858 0.09800 0.03054 68 2PY -0.04384 -0.06530 0.03154 0.02496 -0.00154 69 2PZ -0.07110 -0.05309 -0.10093 -0.13335 -0.06468 70 3S -0.05026 -0.29569 0.37803 0.30049 -0.01982 71 3PX 0.01460 0.00440 0.07185 0.20850 0.05088 72 3PY -0.04358 -0.10247 0.06939 0.08480 0.04359 73 3PZ -0.01736 -0.01965 -0.27113 -0.31879 -0.10652 74 4XX -0.00827 0.00706 0.00026 0.00913 0.00797 75 4YY -0.00059 -0.00153 0.00183 -0.00234 -0.00179 76 4ZZ 0.01014 0.00117 -0.01010 -0.01170 -0.00593 77 4XY -0.00010 -0.00225 0.00452 -0.00440 -0.01138 78 4XZ -0.01272 -0.00609 -0.00147 -0.00894 -0.00198 79 4YZ 0.00341 -0.00173 0.00914 0.01100 0.00275 80 8 H 1S 0.03971 0.00784 -0.04065 -0.04671 -0.01027 81 2S 0.08248 0.14850 -0.61335 -0.59588 -0.13596 82 9 C 1S 0.01157 -0.03304 -0.03215 -0.01446 0.00792 83 2S -0.02861 0.06080 0.06470 0.01413 -0.01563 84 2PX -0.09463 0.04065 0.01858 0.09800 0.03054 85 2PY 0.04384 -0.06530 -0.03154 -0.02496 0.00154 86 2PZ -0.07110 0.05309 -0.10093 -0.13335 -0.06468 87 3S -0.05026 0.29568 0.37803 0.30049 -0.01982 88 3PX 0.01460 -0.00440 0.07185 0.20851 0.05088 89 3PY 0.04358 -0.10247 -0.06940 -0.08481 -0.04358 90 3PZ -0.01735 0.01965 -0.27112 -0.31879 -0.10652 91 4XX -0.00827 -0.00706 0.00026 0.00913 0.00797 92 4YY -0.00059 0.00153 0.00183 -0.00234 -0.00179 93 4ZZ 0.01014 -0.00117 -0.01010 -0.01170 -0.00593 94 4XY 0.00010 -0.00225 -0.00452 0.00440 0.01138 95 4XZ -0.01272 0.00609 -0.00147 -0.00894 -0.00198 96 4YZ -0.00341 -0.00173 -0.00914 -0.01100 -0.00275 97 10 H 1S 0.03971 -0.00784 -0.04065 -0.04671 -0.01027 98 2S 0.08247 -0.14850 -0.61335 -0.59588 -0.13596 99 11 H 1S 0.00616 -0.00245 -0.03960 0.00707 0.05093 100 2S 0.00252 0.00132 -0.57850 -0.02803 0.62073 101 12 H 1S 0.00616 0.00245 -0.03960 0.00707 0.05093 102 2S 0.00252 -0.00132 -0.57850 -0.02803 0.62074 103 13 C 1S -0.01636 0.02886 -0.05288 0.01032 -0.01651 104 2S 0.03226 -0.04489 0.08254 -0.00420 0.02559 105 2PX 0.01457 -0.02443 -0.00511 0.17050 -0.02301 106 2PY -0.00157 0.04450 -0.05238 0.02662 -0.02308 107 2PZ -0.07776 0.08584 0.07683 -0.06246 0.06825 108 3S 0.08322 -0.30931 0.68866 -0.24895 0.32095 109 3PX 0.00087 -0.01521 0.03221 0.41451 -0.04657 110 3PY -0.00915 0.07700 -0.17002 0.08785 -0.18034 111 3PZ -0.06249 0.09054 0.20219 -0.08738 0.18911 112 4XX -0.00357 0.00598 -0.00979 0.00290 -0.00835 113 4YY 0.00213 0.00024 0.00276 0.00172 0.00361 114 4ZZ -0.00100 0.00011 -0.00307 -0.00293 0.00481 115 4XY -0.00051 0.00127 0.00277 0.00872 0.00405 116 4XZ 0.00028 -0.00524 -0.00636 -0.01244 -0.00483 117 4YZ 0.00061 -0.00409 0.00816 -0.00007 -0.00473 118 14 H 1S -0.01951 0.03856 -0.00694 0.05797 0.00138 119 2S -0.02380 0.14108 -0.40793 0.72078 -0.26311 120 15 H 1S -0.01020 -0.00603 -0.04289 -0.04479 -0.02300 121 2S -0.03186 0.09629 -0.58014 -0.34938 -0.25410 122 16 C 1S -0.01636 -0.02886 -0.05288 0.01032 -0.01651 123 2S 0.03226 0.04489 0.08254 -0.00420 0.02559 124 2PX 0.01457 0.02443 -0.00511 0.17049 -0.02300 125 2PY 0.00157 0.04450 0.05238 -0.02662 0.02308 126 2PZ -0.07776 -0.08584 0.07682 -0.06246 0.06825 127 3S 0.08322 0.30931 0.68866 -0.24894 0.32094 128 3PX 0.00087 0.01521 0.03221 0.41451 -0.04656 129 3PY 0.00915 0.07700 0.17002 -0.08786 0.18034 130 3PZ -0.06249 -0.09054 0.20219 -0.08737 0.18911 131 4XX -0.00357 -0.00598 -0.00979 0.00290 -0.00835 132 4YY 0.00213 -0.00024 0.00276 0.00172 0.00361 133 4ZZ -0.00100 -0.00011 -0.00307 -0.00293 0.00481 134 4XY 0.00051 0.00127 -0.00277 -0.00872 -0.00405 135 4XZ 0.00028 0.00524 -0.00636 -0.01244 -0.00483 136 4YZ -0.00061 -0.00409 -0.00816 0.00007 0.00473 137 17 H 1S -0.01951 -0.03856 -0.00694 0.05797 0.00138 138 2S -0.02380 -0.14108 -0.40793 0.72077 -0.26310 139 18 H 1S -0.01020 0.00603 -0.04288 -0.04479 -0.02300 140 2S -0.03186 -0.09629 -0.58014 -0.34938 -0.25409 141 19 O 1S -0.00196 0.01754 -0.01150 -0.01831 -0.01266 142 2S -0.00292 -0.02684 0.02684 0.02075 0.03465 143 2PX 0.16102 -0.04937 0.01896 0.09539 0.07263 144 2PY -0.02370 -0.01019 0.01644 0.04933 0.02439 145 2PZ 0.24348 -0.01779 0.01445 0.00422 -0.02068 146 3S 0.04944 -0.18347 0.12818 0.24147 0.10804 147 3PX 0.12934 -0.05806 0.04004 0.12400 0.09965 148 3PY -0.01027 -0.02609 0.07949 0.08744 0.04971 149 3PZ 0.18121 -0.01442 0.00696 0.04563 -0.04316 150 4XX 0.00250 0.00910 0.00311 -0.00968 -0.00152 151 4YY -0.00447 0.00361 0.00263 -0.00339 0.00501 152 4ZZ -0.00445 0.00442 -0.00268 -0.00925 -0.00063 153 4XY 0.00549 -0.00285 -0.00086 -0.00226 -0.00094 154 4XZ 0.00255 -0.00085 -0.00973 0.00141 -0.00569 155 4YZ 0.00685 -0.00020 0.00064 -0.00468 0.00231 156 20 O 1S -0.00196 -0.01754 -0.01150 -0.01831 -0.01266 157 2S -0.00292 0.02684 0.02684 0.02076 0.03465 158 2PX 0.16102 0.04937 0.01896 0.09539 0.07263 159 2PY 0.02370 -0.01019 -0.01644 -0.04933 -0.02439 160 2PZ 0.24348 0.01779 0.01445 0.00422 -0.02068 161 3S 0.04945 0.18347 0.12818 0.24147 0.10803 162 3PX 0.12934 0.05806 0.04004 0.12400 0.09965 163 3PY 0.01027 -0.02609 -0.07949 -0.08744 -0.04971 164 3PZ 0.18121 0.01442 0.00697 0.04563 -0.04316 165 4XX 0.00250 -0.00910 0.00311 -0.00968 -0.00152 166 4YY -0.00447 -0.00361 0.00263 -0.00339 0.00501 167 4ZZ -0.00445 -0.00442 -0.00268 -0.00925 -0.00063 168 4XY -0.00549 -0.00285 0.00086 0.00226 0.00094 169 4XZ 0.00255 0.00085 -0.00973 0.00141 -0.00569 170 4YZ -0.00685 -0.00020 -0.00064 0.00468 -0.00231 171 21 C 1S 0.00269 0.00000 -0.03574 0.04820 -0.04231 172 2S -0.00783 0.00000 0.07473 -0.05814 0.08812 173 2PX -0.09442 0.00000 -0.05628 0.00750 -0.04009 174 2PY 0.00000 -0.06183 0.00000 0.00000 0.00000 175 2PZ -0.08765 0.00000 0.11704 -0.17656 0.10505 176 3S -0.00754 0.00000 0.44984 -0.76727 0.58163 177 3PX -0.01665 0.00000 -0.20865 -0.00145 -0.17834 178 3PY 0.00000 -0.10606 0.00000 0.00000 0.00001 179 3PZ 0.03052 0.00000 0.30861 -0.37742 0.27564 180 4XX 0.02148 0.00000 -0.01009 0.00427 -0.00151 181 4YY 0.00376 0.00000 -0.00052 -0.00175 -0.00460 182 4ZZ -0.02584 0.00000 -0.00209 0.00629 -0.00125 183 4XY 0.00000 0.00501 0.00000 0.00000 0.00000 184 4XZ 0.00394 0.00000 -0.00716 0.00073 -0.00644 185 4YZ 0.00000 0.00041 0.00000 0.00000 0.00000 186 22 H 1S -0.12368 0.00000 -0.01176 0.03163 -0.01420 187 2S -0.20104 0.00000 -0.48933 0.80307 -0.55242 188 23 H 1S 0.11454 0.00000 -0.02888 0.03127 -0.00885 189 2S 0.15832 0.00000 -0.35374 0.22496 -0.35863 46 47 48 49 50 V V V V V Eigenvalues -- 0.13089 0.13592 0.14062 0.14499 0.15470 1 1 C 1S -0.03609 -0.00563 0.00092 0.01807 0.02669 2 2S 0.07192 -0.02072 -0.04161 -0.02660 -0.01574 3 2PX -0.04343 0.02992 0.11748 -0.09364 -0.03644 4 2PY 0.05936 0.01095 0.00404 -0.05034 -0.06720 5 2PZ -0.08251 -0.02328 0.02642 -0.00313 0.02915 6 3S 0.44199 0.21504 0.13900 -0.53524 -0.59988 7 3PX 0.09318 0.04786 0.13208 -0.31430 -0.03560 8 3PY 0.10613 0.08235 0.04053 0.13501 -0.28625 9 3PZ -0.20166 0.03178 -0.03834 0.06875 0.03198 10 4XX -0.00500 0.00157 -0.00056 -0.00022 0.00912 11 4YY 0.00133 -0.00222 -0.00465 -0.00738 0.00082 12 4ZZ 0.00149 -0.00482 -0.00187 0.00281 -0.00353 13 4XY -0.00326 -0.00133 -0.00780 -0.00201 -0.00096 14 4XZ -0.00217 0.00975 0.00836 -0.00027 -0.00391 15 4YZ -0.00350 0.00279 0.00012 -0.00121 0.00116 16 2 C 1S -0.00129 0.04068 0.03732 0.03299 -0.07154 17 2S -0.02318 -0.04158 -0.03360 -0.03698 0.07940 18 2PX 0.00640 0.02210 0.08396 0.00324 -0.02277 19 2PY 0.07735 0.00917 0.01360 -0.22467 0.03292 20 2PZ 0.02990 -0.05843 -0.01107 0.01569 0.01256 21 3S 0.28758 -0.69609 -0.66521 -0.75280 1.16989 22 3PX -0.14871 0.14770 0.26779 -0.02183 -0.00086 23 3PY 0.11896 0.07033 0.08306 -0.76005 0.12625 24 3PZ 0.04339 -0.02630 -0.11831 0.04232 0.04527 25 4XX 0.00876 -0.00456 -0.00431 0.00350 -0.00918 26 4YY -0.00756 0.00163 0.00262 0.00292 0.00056 27 4ZZ -0.00185 0.01023 0.00940 -0.00023 -0.00548 28 4XY -0.00833 0.00568 0.00976 0.00104 -0.00037 29 4XZ -0.00439 -0.00234 0.00630 -0.00198 -0.00328 30 4YZ -0.00153 0.00026 0.00301 -0.00054 0.00330 31 3 C 1S 0.00129 0.04068 0.03732 -0.03298 -0.07154 32 2S 0.02318 -0.04158 -0.03360 0.03698 0.07940 33 2PX -0.00640 0.02210 0.08396 -0.00324 -0.02277 34 2PY 0.07735 -0.00916 -0.01359 -0.22467 -0.03292 35 2PZ -0.02990 -0.05843 -0.01107 -0.01569 0.01256 36 3S -0.28755 -0.69612 -0.66523 0.75273 1.16990 37 3PX 0.14870 0.14770 0.26779 0.02184 -0.00086 38 3PY 0.11896 -0.07032 -0.08303 -0.76006 -0.12627 39 3PZ -0.04338 -0.02629 -0.11830 -0.04231 0.04527 40 4XX -0.00876 -0.00456 -0.00431 -0.00350 -0.00919 41 4YY 0.00756 0.00163 0.00262 -0.00292 0.00055 42 4ZZ 0.00185 0.01023 0.00940 0.00023 -0.00548 43 4XY -0.00833 -0.00568 -0.00976 0.00104 0.00036 44 4XZ 0.00439 -0.00234 0.00630 0.00198 -0.00328 45 4YZ -0.00153 -0.00026 -0.00301 -0.00054 -0.00330 46 4 C 1S 0.03609 -0.00563 0.00092 -0.01808 0.02669 47 2S -0.07192 -0.02072 -0.04161 0.02660 -0.01574 48 2PX 0.04343 0.02991 0.11748 0.09364 -0.03644 49 2PY 0.05936 -0.01094 -0.00403 -0.05034 0.06720 50 2PZ 0.08250 -0.02328 0.02642 0.00313 0.02915 51 3S -0.44198 0.21502 0.13896 0.53526 -0.59987 52 3PX -0.09318 0.04784 0.13207 0.31431 -0.03560 53 3PY 0.10613 -0.08234 -0.04053 0.13500 0.28626 54 3PZ 0.20166 0.03180 -0.03832 -0.06875 0.03197 55 4XX 0.00500 0.00157 -0.00056 0.00022 0.00912 56 4YY -0.00133 -0.00222 -0.00465 0.00738 0.00082 57 4ZZ -0.00149 -0.00482 -0.00187 -0.00281 -0.00353 58 4XY -0.00326 0.00133 0.00780 -0.00201 0.00096 59 4XZ 0.00217 0.00975 0.00836 0.00027 -0.00391 60 4YZ -0.00350 -0.00279 -0.00012 -0.00121 -0.00116 61 5 H 1S -0.02062 -0.02591 -0.03525 -0.00289 0.02658 62 2S -0.45448 -0.19994 -0.28751 0.47041 0.51424 63 6 H 1S 0.02063 -0.02591 -0.03525 0.00289 0.02658 64 2S 0.45448 -0.19990 -0.28747 -0.47044 0.51424 65 7 C 1S -0.00741 -0.01200 0.03339 0.00517 0.02141 66 2S 0.03976 -0.01362 -0.06842 0.01686 -0.03883 67 2PX -0.17923 0.10273 0.22177 -0.04569 -0.01584 68 2PY 0.17195 0.03171 -0.05830 -0.04251 -0.00186 69 2PZ 0.05435 -0.16840 0.08908 0.07912 -0.08709 70 3S -0.12205 0.47709 -0.39057 -0.34005 -0.23515 71 3PX -0.30323 0.37304 0.51805 -0.11179 -0.13553 72 3PY 0.33976 0.14154 -0.14202 0.12735 -0.09978 73 3PZ -0.06760 -0.33577 0.29345 0.21647 -0.18511 74 4XX -0.00891 0.00488 0.01176 0.00467 0.00602 75 4YY 0.01448 -0.00607 -0.00510 -0.00331 -0.00804 76 4ZZ -0.00610 -0.00516 -0.00363 0.00173 0.00600 77 4XY -0.00657 -0.00760 -0.01574 -0.00408 0.00253 78 4XZ 0.00400 -0.00834 -0.01894 0.00301 0.00340 79 4YZ 0.00249 0.00366 -0.00626 0.00023 0.00592 80 8 H 1S -0.04084 -0.03742 0.01000 -0.00619 0.00695 81 2S -0.25108 -0.70583 0.60771 0.31962 -0.08999 82 9 C 1S 0.00741 -0.01200 0.03339 -0.00517 0.02141 83 2S -0.03976 -0.01362 -0.06842 -0.01687 -0.03883 84 2PX 0.17922 0.10273 0.22177 0.04570 -0.01583 85 2PY 0.17195 -0.03171 0.05831 -0.04251 0.00186 86 2PZ -0.05435 -0.16840 0.08908 -0.07912 -0.08709 87 3S 0.12207 0.47710 -0.39056 0.34006 -0.23514 88 3PX 0.30321 0.37304 0.51805 0.11182 -0.13553 89 3PY 0.33975 -0.14154 0.14204 0.12734 0.09979 90 3PZ 0.06759 -0.33575 0.29346 -0.21647 -0.18512 91 4XX 0.00891 0.00488 0.01176 -0.00467 0.00602 92 4YY -0.01448 -0.00607 -0.00510 0.00331 -0.00804 93 4ZZ 0.00610 -0.00516 -0.00363 -0.00173 0.00600 94 4XY -0.00657 0.00760 0.01574 -0.00408 -0.00253 95 4XZ -0.00400 -0.00834 -0.01894 -0.00301 0.00339 96 4YZ 0.00249 -0.00366 0.00626 0.00023 -0.00592 97 10 H 1S 0.04084 -0.03742 0.01000 0.00619 0.00695 98 2S 0.25106 -0.70582 0.60772 -0.31962 -0.08999 99 11 H 1S 0.03601 0.00978 0.01444 -0.02398 -0.00148 100 2S 0.33184 0.19883 0.16849 -1.17779 -0.58398 101 12 H 1S -0.03601 0.00978 0.01443 0.02398 -0.00148 102 2S -0.33186 0.19880 0.16844 1.17781 -0.58396 103 13 C 1S -0.00885 0.00643 -0.04234 -0.03941 0.01219 104 2S 0.00612 -0.00489 0.03835 0.01519 -0.00722 105 2PX -0.03860 -0.16844 0.03462 -0.00847 -0.07291 106 2PY 0.02085 0.03015 -0.06086 -0.07646 -0.00530 107 2PZ 0.01116 -0.15275 0.02173 0.07417 0.06112 108 3S 0.15470 -0.21752 0.76985 0.87565 -0.20993 109 3PX -0.19435 -0.45150 0.07738 -0.03475 -0.27623 110 3PY -0.00428 0.06215 -0.23584 0.10003 0.10328 111 3PZ 0.00056 -0.42769 -0.04255 0.18821 0.24395 112 4XX -0.00096 0.00721 -0.00138 -0.00464 -0.00325 113 4YY -0.00378 0.00386 0.00005 0.00124 -0.00334 114 4ZZ 0.00290 -0.00839 -0.00788 -0.00758 0.00891 115 4XY 0.00111 -0.00715 -0.00322 0.00045 -0.00657 116 4XZ -0.00264 0.00180 -0.00446 -0.00152 0.00581 117 4YZ -0.00209 -0.00778 -0.00228 -0.00015 0.00753 118 14 H 1S 0.00511 -0.00639 0.00765 -0.00714 -0.04548 119 2S -0.17785 -0.19430 -0.23781 -0.43541 -0.39736 120 15 H 1S -0.00844 0.04417 -0.01966 -0.01281 0.02551 121 2S 0.08496 0.92929 -0.49082 -0.42752 0.25057 122 16 C 1S 0.00885 0.00643 -0.04234 0.03941 0.01219 123 2S -0.00612 -0.00489 0.03836 -0.01519 -0.00722 124 2PX 0.03860 -0.16844 0.03462 0.00846 -0.07291 125 2PY 0.02084 -0.03015 0.06086 -0.07646 0.00530 126 2PZ -0.01116 -0.15275 0.02173 -0.07418 0.06112 127 3S -0.15474 -0.21751 0.76988 -0.87563 -0.20995 128 3PX 0.19435 -0.45149 0.07739 0.03474 -0.27624 129 3PY -0.00430 -0.06215 0.23584 0.10003 -0.10327 130 3PZ -0.00055 -0.42769 -0.04255 -0.18823 0.24395 131 4XX 0.00096 0.00721 -0.00138 0.00464 -0.00325 132 4YY 0.00378 0.00386 0.00005 -0.00124 -0.00334 133 4ZZ -0.00290 -0.00839 -0.00788 0.00758 0.00891 134 4XY 0.00111 0.00715 0.00322 0.00045 0.00657 135 4XZ 0.00264 0.00180 -0.00446 0.00152 0.00581 136 4YZ -0.00209 0.00778 0.00228 -0.00015 -0.00753 137 17 H 1S -0.00511 -0.00639 0.00765 0.00714 -0.04548 138 2S 0.17786 -0.19430 -0.23782 0.43541 -0.39735 139 18 H 1S 0.00844 0.04417 -0.01966 0.01281 0.02551 140 2S -0.08495 0.92927 -0.49085 0.42753 0.25058 141 19 O 1S -0.07264 -0.01768 -0.03567 -0.02780 -0.01371 142 2S 0.10748 0.03151 0.05638 0.04522 0.01735 143 2PX -0.02204 0.08745 0.11380 -0.01760 0.00340 144 2PY 0.07915 0.00833 0.03261 0.01660 0.01490 145 2PZ 0.07903 -0.07028 -0.12716 0.05645 0.01792 146 3S 0.84197 0.19244 0.39984 0.33438 0.15428 147 3PX -0.07077 0.14601 0.16386 -0.03197 -0.05338 148 3PY 0.19680 0.04457 0.06064 0.08357 0.03566 149 3PZ 0.12821 -0.09930 -0.21996 0.09238 0.01437 150 4XX -0.03527 -0.00429 -0.01326 -0.00661 -0.01095 151 4YY -0.01253 -0.00068 -0.00564 -0.00447 -0.00648 152 4ZZ -0.02582 -0.00475 -0.01561 -0.00992 -0.00165 153 4XY 0.00462 0.00009 0.00696 -0.00234 0.00562 154 4XZ 0.01079 -0.00155 0.00485 0.00025 0.00453 155 4YZ 0.00149 0.00121 0.00472 0.00425 0.00156 156 20 O 1S 0.07264 -0.01768 -0.03566 0.02780 -0.01371 157 2S -0.10749 0.03151 0.05638 -0.04521 0.01735 158 2PX 0.02203 0.08745 0.11380 0.01760 0.00340 159 2PY 0.07915 -0.00833 -0.03261 0.01660 -0.01490 160 2PZ -0.07903 -0.07028 -0.12716 -0.05645 0.01792 161 3S -0.84199 0.19245 0.39982 -0.33436 0.15427 162 3PX 0.07076 0.14601 0.16386 0.03198 -0.05338 163 3PY 0.19681 -0.04458 -0.06064 0.08357 -0.03566 164 3PZ -0.12819 -0.09930 -0.21996 -0.09239 0.01437 165 4XX 0.03527 -0.00429 -0.01326 0.00661 -0.01095 166 4YY 0.01253 -0.00068 -0.00564 0.00447 -0.00648 167 4ZZ 0.02582 -0.00476 -0.01560 0.00991 -0.00165 168 4XY 0.00462 -0.00009 -0.00696 -0.00234 -0.00562 169 4XZ -0.01079 -0.00155 0.00485 -0.00025 0.00453 170 4YZ 0.00149 -0.00121 -0.00472 0.00425 -0.00156 171 21 C 1S 0.00000 -0.02004 0.02580 0.00000 0.07663 172 2S 0.00000 0.02816 -0.03384 0.00000 -0.11928 173 2PX 0.00000 0.03024 0.13591 0.00000 0.25214 174 2PY 0.37271 0.00000 0.00001 0.11625 0.00000 175 2PZ 0.00000 0.03241 0.07156 0.00000 0.08875 176 3S 0.00000 0.27047 -0.40195 0.00000 -1.21038 177 3PX 0.00000 0.18457 0.37409 0.00001 0.63705 178 3PY 0.93422 0.00000 0.00001 0.39647 0.00000 179 3PZ -0.00001 0.14006 0.13121 0.00000 0.17726 180 4XX 0.00000 0.00556 0.01466 0.00000 0.00786 181 4YY 0.00000 -0.01132 -0.01197 0.00000 0.00357 182 4ZZ 0.00000 -0.00059 0.00601 0.00000 0.00319 183 4XY -0.02387 0.00000 0.00000 -0.00496 0.00000 184 4XZ 0.00000 0.00233 -0.00331 0.00000 0.00024 185 4YZ 0.01532 0.00000 0.00000 0.00562 0.00000 186 22 H 1S 0.00000 -0.00707 0.02566 0.00000 0.01117 187 2S 0.00001 -0.32101 -0.03280 0.00000 0.17284 188 23 H 1S 0.00000 0.03464 0.05753 0.00000 0.05317 189 2S -0.00001 0.14087 0.75111 0.00001 1.47477 51 52 53 54 55 V V V V V Eigenvalues -- 0.17191 0.17328 0.17610 0.20204 0.20530 1 1 C 1S 0.06953 -0.02198 -0.04209 -0.00443 0.04019 2 2S -0.11203 0.06160 0.07065 0.03045 -0.09627 3 2PX -0.04986 -0.06189 0.05764 0.03682 -0.06608 4 2PY -0.06487 0.02869 0.04978 0.03871 -0.02155 5 2PZ 0.05658 0.00277 0.06507 -0.06589 0.02785 6 3S -0.87597 0.28524 0.40470 0.09304 -0.25633 7 3PX -0.46620 -0.10790 0.31211 0.14019 -0.47292 8 3PY -0.31766 0.17454 0.22677 0.12013 -0.37563 9 3PZ 0.26534 0.08555 -0.04621 -0.23577 0.21462 10 4XX 0.00193 -0.00521 -0.00558 -0.00092 -0.00324 11 4YY 0.01051 0.00707 -0.00580 -0.00001 0.00974 12 4ZZ 0.00212 0.00152 -0.00024 0.00595 -0.00159 13 4XY -0.00383 0.00516 0.00447 0.00662 -0.00551 14 4XZ -0.00400 -0.00049 0.00154 -0.00977 -0.00030 15 4YZ 0.00278 -0.00741 0.00140 0.01307 0.00280 16 2 C 1S -0.01122 0.05806 0.01605 -0.01388 -0.05306 17 2S 0.05636 -0.06593 -0.03067 0.00160 0.09870 18 2PX 0.08114 -0.05052 -0.08050 0.11496 -0.00783 19 2PY -0.01716 -0.02187 -0.02430 -0.07849 0.11587 20 2PZ -0.05167 -0.09712 -0.00042 0.24680 0.00199 21 3S -0.09067 -0.97444 -0.17422 0.28043 0.64892 22 3PX 0.17521 -0.18907 -0.14395 0.34831 0.03885 23 3PY 0.19713 -0.18797 -0.20134 -0.46342 0.71105 24 3PZ -0.28812 -0.33933 -0.28010 0.90978 -0.05739 25 4XX -0.00504 0.00787 0.00951 0.00446 -0.00100 26 4YY 0.00571 -0.00292 -0.00107 0.00045 0.00098 27 4ZZ 0.00015 0.00414 -0.00581 -0.00912 -0.00683 28 4XY 0.00199 -0.00782 -0.00769 0.00477 0.00274 29 4XZ 0.00643 -0.00181 -0.00638 0.00619 -0.00337 30 4YZ -0.01275 -0.00489 -0.00975 0.00940 -0.00236 31 3 C 1S 0.01122 0.05806 -0.01604 -0.01388 0.05306 32 2S -0.05636 -0.06593 0.03066 0.00160 -0.09870 33 2PX -0.08114 -0.05052 0.08049 0.11496 0.00783 34 2PY -0.01716 0.02187 -0.02430 0.07849 0.11588 35 2PZ 0.05167 -0.09712 0.00041 0.24680 -0.00200 36 3S 0.09058 -0.97447 0.17413 0.28043 -0.64891 37 3PX -0.17522 -0.18906 0.14392 0.34831 -0.03885 38 3PY 0.19715 0.18796 -0.20131 0.46345 0.71106 39 3PZ 0.28809 -0.33939 0.28008 0.90977 0.05735 40 4XX 0.00504 0.00787 -0.00951 0.00446 0.00100 41 4YY -0.00571 -0.00292 0.00107 0.00045 -0.00098 42 4ZZ -0.00015 0.00414 0.00581 -0.00912 0.00683 43 4XY 0.00199 0.00782 -0.00769 -0.00477 0.00274 44 4XZ -0.00643 -0.00181 0.00638 0.00619 0.00337 45 4YZ -0.01275 0.00490 -0.00975 -0.00940 -0.00236 46 4 C 1S -0.06953 -0.02198 0.04209 -0.00443 -0.04019 47 2S 0.11204 0.06160 -0.07064 0.03045 0.09627 48 2PX 0.04986 -0.06189 -0.05765 0.03682 0.06609 49 2PY -0.06487 -0.02869 0.04977 -0.03872 -0.02155 50 2PZ -0.05657 0.00278 -0.06507 -0.06590 -0.02785 51 3S 0.87599 0.28520 -0.40466 0.09305 0.25633 52 3PX 0.46619 -0.10791 -0.31212 0.14021 0.47293 53 3PY -0.31768 -0.17454 0.22674 -0.12014 -0.37564 54 3PZ -0.26532 0.08557 0.04621 -0.23577 -0.21461 55 4XX -0.00194 -0.00521 0.00558 -0.00092 0.00324 56 4YY -0.01051 0.00707 0.00581 -0.00001 -0.00974 57 4ZZ -0.00212 0.00152 0.00024 0.00595 0.00159 58 4XY -0.00383 -0.00516 0.00447 -0.00662 -0.00551 59 4XZ 0.00400 -0.00049 -0.00154 -0.00977 0.00030 60 4YZ 0.00278 0.00741 0.00140 -0.01307 0.00280 61 5 H 1S 0.04307 0.01239 -0.03500 0.00996 0.01040 62 2S 1.08978 -0.07886 -0.63204 -0.35203 0.81314 63 6 H 1S -0.04307 0.01239 0.03500 0.00996 -0.01040 64 2S -1.08978 -0.07884 0.63202 -0.35205 -0.81316 65 7 C 1S 0.00587 -0.03726 0.07997 -0.03356 0.05051 66 2S 0.00005 0.05529 -0.08690 0.03770 -0.08967 67 2PX -0.04567 -0.10671 -0.04047 0.07568 -0.03256 68 2PY 0.07427 0.02980 0.03736 0.07175 -0.00647 69 2PZ 0.00245 -0.02228 0.16862 0.00724 0.10590 70 3S -0.07220 0.55970 -1.47945 0.69651 -0.56857 71 3PX -0.13788 -0.33859 -0.22756 0.22365 -0.13735 72 3PY 0.17685 0.27354 0.33937 0.34147 -0.23039 73 3PZ 0.12887 -0.04984 0.63606 -0.04421 0.53056 74 4XX 0.00516 -0.00821 0.00122 -0.01018 0.00689 75 4YY 0.00773 0.01237 0.01307 0.00258 0.00878 76 4ZZ -0.00506 -0.00218 0.00385 0.00533 0.00242 77 4XY -0.00292 0.00986 -0.00107 -0.02074 0.00099 78 4XZ 0.00033 0.00545 -0.00165 0.00233 0.00202 79 4YZ -0.00144 -0.00733 0.00439 -0.00935 0.00405 80 8 H 1S -0.02124 -0.02108 0.02922 0.02590 0.03406 81 2S -0.03270 -0.47075 1.12417 -0.31741 0.90735 82 9 C 1S -0.00588 -0.03725 -0.07997 -0.03356 -0.05051 83 2S -0.00004 0.05529 0.08691 0.03770 0.08967 84 2PX 0.04566 -0.10671 0.04045 0.07568 0.03256 85 2PY 0.07426 -0.02981 0.03736 -0.07175 -0.00647 86 2PZ -0.00245 -0.02227 -0.16862 0.00724 -0.10590 87 3S 0.07226 0.55955 1.47950 0.69652 0.56855 88 3PX 0.13786 -0.33861 0.22753 0.22365 0.13734 89 3PY 0.17682 -0.27358 0.33933 -0.34146 -0.23039 90 3PZ -0.12888 -0.04977 -0.63607 -0.04422 -0.53056 91 4XX -0.00516 -0.00821 -0.00123 -0.01018 -0.00689 92 4YY -0.00773 0.01237 -0.01307 0.00258 -0.00878 93 4ZZ 0.00506 -0.00218 -0.00385 0.00533 -0.00242 94 4XY -0.00292 -0.00986 -0.00107 0.02074 0.00099 95 4XZ -0.00033 0.00545 0.00166 0.00233 -0.00202 96 4YZ -0.00144 0.00733 0.00439 0.00935 0.00405 97 10 H 1S 0.02124 -0.02108 -0.02922 0.02590 -0.03406 98 2S 0.03265 -0.47064 -1.12421 -0.31743 -0.90734 99 11 H 1S -0.01355 -0.00705 -0.00661 0.01248 0.05380 100 2S 0.11963 0.50181 -0.26860 0.39255 1.07638 101 12 H 1S 0.01355 -0.00705 0.00661 0.01248 -0.05380 102 2S -0.11960 0.50179 0.26865 0.39253 -1.07637 103 13 C 1S 0.08943 -0.04019 0.05633 0.04731 -0.06100 104 2S -0.08253 0.02827 -0.04249 -0.04769 0.07917 105 2PX -0.04166 0.07487 0.03926 0.02417 0.03389 106 2PY -0.05815 -0.05653 -0.06935 0.06382 -0.01560 107 2PZ -0.06924 -0.02188 -0.04426 0.11622 0.04129 108 3S -1.68688 0.78164 -1.04466 -0.89223 0.77427 109 3PX -0.13464 0.20905 0.04379 -0.05867 0.14058 110 3PY -0.42836 -0.29053 -0.25433 0.24546 -0.16493 111 3PZ -0.14852 -0.22221 -0.05112 0.61349 0.21080 112 4XX 0.00126 0.00552 -0.00068 -0.00726 -0.00147 113 4YY 0.01598 0.00003 0.01413 -0.00018 -0.00931 114 4ZZ -0.00306 -0.01382 0.00001 0.01419 -0.00805 115 4XY 0.00204 0.00501 -0.00286 -0.00617 -0.00099 116 4XZ 0.00375 0.00473 -0.00542 -0.00661 -0.00220 117 4YZ 0.00292 -0.00982 0.00082 0.01391 -0.00366 118 14 H 1S -0.01288 0.01974 0.01446 -0.03352 -0.01349 119 2S 0.37018 -0.02979 0.42628 0.08653 -0.35788 120 15 H 1S 0.01521 0.01045 -0.01782 -0.04574 -0.02974 121 2S 0.72192 -0.44686 0.19865 -0.03101 -0.67663 122 16 C 1S -0.08944 -0.04018 -0.05634 0.04731 0.06100 123 2S 0.08253 0.02826 0.04249 -0.04769 -0.07917 124 2PX 0.04166 0.07488 -0.03925 0.02417 -0.03389 125 2PY -0.05815 0.05654 -0.06935 -0.06382 -0.01560 126 2PZ 0.06924 -0.02189 0.04426 0.11622 -0.04129 127 3S 1.68694 0.78140 1.04474 -0.89226 -0.77426 128 3PX 0.13465 0.20904 -0.04376 -0.05867 -0.14058 129 3PY -0.42833 0.29058 -0.25430 -0.24543 -0.16493 130 3PZ 0.14851 -0.22222 0.05111 0.61349 -0.21080 131 4XX -0.00126 0.00552 0.00068 -0.00726 0.00147 132 4YY -0.01597 0.00004 -0.01413 -0.00018 0.00931 133 4ZZ 0.00306 -0.01382 -0.00001 0.01419 0.00805 134 4XY 0.00204 -0.00501 -0.00286 0.00617 -0.00099 135 4XZ -0.00375 0.00473 0.00542 -0.00661 0.00220 136 4YZ 0.00292 0.00982 0.00082 -0.01391 -0.00366 137 17 H 1S 0.01289 0.01974 -0.01446 -0.03352 0.01349 138 2S -0.37019 -0.02971 -0.42629 0.08654 0.35788 139 18 H 1S -0.01521 0.01045 0.01782 -0.04574 0.02974 140 2S -0.72194 -0.44679 -0.19870 -0.03101 0.67663 141 19 O 1S -0.01855 0.04383 0.00130 0.03506 -0.00265 142 2S 0.00558 -0.06941 0.00325 -0.03548 -0.00545 143 2PX -0.04608 -0.12675 0.01373 0.01271 -0.00558 144 2PY 0.03561 -0.07366 -0.03991 -0.10467 -0.01542 145 2PZ 0.00388 0.01913 -0.00856 -0.05735 0.02365 146 3S 0.30499 -0.57126 -0.02207 -0.49943 0.09147 147 3PX -0.01691 -0.27255 0.07362 -0.00515 0.02403 148 3PY 0.05864 -0.17134 -0.07197 -0.22822 0.01904 149 3PZ 0.02526 0.04358 0.01423 -0.10267 0.06070 150 4XX -0.01300 0.00549 0.00622 0.01608 0.00183 151 4YY -0.01102 0.01010 -0.00273 0.01494 -0.00181 152 4ZZ -0.01287 0.01539 0.00514 0.01558 -0.00719 153 4XY 0.00238 -0.00109 0.00425 -0.00734 0.00075 154 4XZ 0.00698 0.00337 -0.00381 0.00331 -0.00581 155 4YZ -0.00365 0.00302 -0.00539 0.00877 0.00122 156 20 O 1S 0.01855 0.04383 -0.00130 0.03506 0.00264 157 2S -0.00558 -0.06941 -0.00326 -0.03548 0.00545 158 2PX 0.04608 -0.12675 -0.01375 0.01271 0.00558 159 2PY 0.03562 0.07367 -0.03991 0.10467 -0.01543 160 2PZ -0.00388 0.01913 0.00856 -0.05735 -0.02364 161 3S -0.30503 -0.57124 0.02201 -0.49943 -0.09145 162 3PX 0.01689 -0.27254 -0.07364 -0.00515 -0.02403 163 3PY 0.05865 0.17135 -0.07195 0.22822 0.01903 164 3PZ -0.02525 0.04359 -0.01422 -0.10267 -0.06069 165 4XX 0.01300 0.00549 -0.00622 0.01608 -0.00183 166 4YY 0.01102 0.01010 0.00273 0.01494 0.00181 167 4ZZ 0.01287 0.01539 -0.00514 0.01558 0.00719 168 4XY 0.00238 0.00109 0.00425 0.00734 0.00075 169 4XZ -0.00698 0.00337 0.00381 0.00331 0.00581 170 4YZ -0.00365 -0.00302 -0.00539 -0.00877 0.00122 171 21 C 1S 0.00000 -0.00063 0.00000 -0.06642 0.00000 172 2S 0.00000 -0.00801 0.00000 0.13189 0.00000 173 2PX 0.00001 0.27872 0.00001 0.20334 0.00000 174 2PY 0.13811 -0.00001 0.00358 0.00000 -0.02677 175 2PZ 0.00000 0.06938 0.00000 -0.05093 0.00000 176 3S -0.00001 -0.16659 -0.00001 0.73572 -0.00001 177 3PX 0.00003 0.77579 0.00003 0.62854 -0.00001 178 3PY 0.26807 0.00000 -0.17619 -0.00001 0.04730 179 3PZ 0.00001 0.14760 0.00000 -0.16718 0.00001 180 4XX 0.00000 -0.00059 0.00000 0.00507 0.00000 181 4YY 0.00000 0.00255 0.00000 -0.00962 0.00000 182 4ZZ 0.00000 -0.00100 0.00000 0.00263 0.00000 183 4XY -0.00851 0.00000 0.00151 0.00000 0.00525 184 4XZ 0.00000 0.00894 0.00000 0.01648 0.00000 185 4YZ 0.00818 0.00000 -0.00413 0.00000 -0.00040 186 22 H 1S 0.00000 -0.01908 0.00000 0.00128 0.00000 187 2S -0.00002 -0.35932 -0.00002 -0.35686 0.00000 188 23 H 1S 0.00000 0.01569 0.00000 0.02774 0.00000 189 2S 0.00005 1.05103 0.00005 0.28941 0.00000 56 57 58 59 60 V V V V V Eigenvalues -- 0.21067 0.22024 0.22365 0.22763 0.23991 1 1 C 1S 0.03033 -0.04420 0.00891 0.00418 0.00421 2 2S -0.05251 0.01620 -0.05306 0.00779 -0.01477 3 2PX -0.08558 -0.14155 0.06785 -0.05284 -0.09261 4 2PY -0.12495 0.07154 0.03955 0.03474 0.03035 5 2PZ 0.00985 0.11936 -0.01751 -0.01036 0.07442 6 3S -0.73311 0.99228 0.06028 -0.31281 -0.23527 7 3PX -0.20302 -0.64043 0.16088 -0.06034 -0.47646 8 3PY -0.43592 0.32734 -0.01426 0.17262 0.13970 9 3PZ 0.05849 0.36197 -0.00978 0.06032 0.29354 10 4XX -0.01173 -0.00776 0.00915 -0.00199 -0.00485 11 4YY 0.00372 0.00134 -0.01060 0.00452 0.00436 12 4ZZ 0.00614 -0.00449 -0.00214 -0.00370 -0.00356 13 4XY -0.00881 0.02135 -0.00809 -0.00189 -0.00545 14 4XZ 0.00467 0.01336 -0.00351 0.00366 0.00600 15 4YZ 0.00818 -0.01215 -0.00491 -0.00164 0.00396 16 2 C 1S 0.01376 0.03549 -0.05126 0.00097 0.04626 17 2S -0.01078 -0.04201 0.04387 0.00647 -0.04050 18 2PX 0.16952 -0.20235 -0.07163 -0.03048 0.03150 19 2PY 0.18687 0.11662 -0.01713 0.00201 0.00489 20 2PZ -0.03425 0.11375 -0.11272 0.00371 -0.03104 21 3S -0.20620 -0.63947 0.93492 -0.02367 -1.08668 22 3PX 0.66405 -0.87058 -0.54112 0.20293 0.13466 23 3PY 0.78273 0.56662 -0.07956 0.04732 -0.07636 24 3PZ -0.16239 0.44442 -0.27761 0.06876 0.00239 25 4XX 0.00431 0.00748 -0.01316 0.00264 0.00914 26 4YY -0.00449 -0.00349 0.00505 0.00361 -0.01960 27 4ZZ 0.00048 0.00105 -0.00212 -0.00515 0.01587 28 4XY 0.00400 -0.01017 -0.00493 0.00719 -0.00629 29 4XZ 0.00528 -0.00713 -0.00088 -0.01651 0.00124 30 4YZ -0.00250 0.01086 -0.00541 -0.00185 0.00954 31 3 C 1S 0.01376 0.03549 -0.05126 -0.00098 -0.04627 32 2S -0.01078 -0.04201 0.04387 -0.00646 0.04050 33 2PX 0.16952 -0.20235 -0.07164 0.03048 -0.03149 34 2PY -0.18687 -0.11662 0.01712 0.00201 0.00489 35 2PZ -0.03424 0.11375 -0.11272 -0.00374 0.03103 36 3S -0.20621 -0.63945 0.93492 0.02385 1.08669 37 3PX 0.66405 -0.87060 -0.54109 -0.20298 -0.13465 38 3PY -0.78273 -0.56660 0.07955 0.04735 -0.07635 39 3PZ -0.16237 0.44443 -0.27760 -0.06882 -0.00241 40 4XX 0.00431 0.00748 -0.01316 -0.00265 -0.00914 41 4YY -0.00449 -0.00349 0.00505 -0.00361 0.01961 42 4ZZ 0.00048 0.00105 -0.00212 0.00515 -0.01587 43 4XY -0.00400 0.01017 0.00493 0.00719 -0.00629 44 4XZ 0.00528 -0.00713 -0.00088 0.01651 -0.00124 45 4YZ 0.00250 -0.01086 0.00541 -0.00185 0.00954 46 4 C 1S 0.03033 -0.04420 0.00891 -0.00418 -0.00421 47 2S -0.05251 0.01620 -0.05306 -0.00780 0.01477 48 2PX -0.08558 -0.14154 0.06784 0.05285 0.09261 49 2PY 0.12495 -0.07153 -0.03956 0.03473 0.03035 50 2PZ 0.00985 0.11936 -0.01751 0.01035 -0.07442 51 3S -0.73313 0.99231 0.06023 0.31278 0.23526 52 3PX -0.20302 -0.64041 0.16087 0.06039 0.47648 53 3PY 0.43592 -0.32732 0.01424 0.17264 0.13970 54 3PZ 0.05847 0.36197 -0.00976 -0.06034 -0.29355 55 4XX -0.01173 -0.00776 0.00915 0.00199 0.00485 56 4YY 0.00372 0.00135 -0.01060 -0.00452 -0.00436 57 4ZZ 0.00614 -0.00449 -0.00214 0.00370 0.00355 58 4XY 0.00881 -0.02135 0.00809 -0.00189 -0.00545 59 4XZ 0.00466 0.01336 -0.00351 -0.00366 -0.00600 60 4YZ -0.00818 0.01215 0.00491 -0.00164 0.00396 61 5 H 1S -0.03622 0.04022 0.00833 -0.01683 -0.02731 62 2S 0.76279 0.22123 -0.15712 0.05555 0.44613 63 6 H 1S -0.03622 0.04023 0.00832 0.01683 0.02731 64 2S 0.76278 0.22121 -0.15711 -0.05557 -0.44613 65 7 C 1S -0.03483 0.02657 0.06181 -0.03226 0.02295 66 2S 0.05133 -0.04769 -0.07711 0.02789 -0.02242 67 2PX 0.02717 0.07563 -0.01060 -0.10086 0.06202 68 2PY 0.01251 -0.05658 -0.11757 -0.04455 0.20997 69 2PZ 0.10892 -0.03438 -0.07161 -0.04460 0.06448 70 3S 0.60498 -0.40356 -1.05231 0.70599 -0.44880 71 3PX 0.23416 0.27838 -0.20493 -0.11662 0.28429 72 3PY 0.15406 -0.22239 -0.34455 -0.17729 0.79038 73 3PZ 0.43010 -0.22195 -0.30495 -0.13243 0.21977 74 4XX -0.00938 -0.00442 0.01599 -0.00625 -0.00238 75 4YY 0.01265 0.00159 -0.00061 -0.00662 0.01685 76 4ZZ -0.00055 0.00375 -0.00431 0.00945 -0.01081 77 4XY -0.00006 -0.00635 -0.00212 -0.00384 0.00190 78 4XZ -0.00612 -0.00561 0.00301 0.00788 -0.00532 79 4YZ -0.01388 0.02187 0.01530 -0.00019 0.00212 80 8 H 1S 0.00774 -0.04217 -0.05048 0.01088 -0.03167 81 2S 0.13850 0.02972 0.19635 -0.32493 0.01990 82 9 C 1S -0.03483 0.02657 0.06181 0.03227 -0.02295 83 2S 0.05133 -0.04769 -0.07710 -0.02790 0.02243 84 2PX 0.02717 0.07563 -0.01062 0.10085 -0.06202 85 2PY -0.01251 0.05658 0.11758 -0.04453 0.20997 86 2PZ 0.10892 -0.03439 -0.07162 0.04459 -0.06449 87 3S 0.60502 -0.40356 -1.05220 -0.70614 0.44880 88 3PX 0.23416 0.27837 -0.20495 0.11658 -0.28430 89 3PY -0.15405 0.22240 0.34459 -0.17724 0.79038 90 3PZ 0.43009 -0.22196 -0.30497 0.13239 -0.21978 91 4XX -0.00938 -0.00442 0.01599 0.00626 0.00238 92 4YY 0.01265 0.00159 -0.00062 0.00662 -0.01685 93 4ZZ -0.00055 0.00375 -0.00431 -0.00945 0.01081 94 4XY 0.00006 0.00635 0.00212 -0.00384 0.00190 95 4XZ -0.00612 -0.00561 0.00301 -0.00788 0.00532 96 4YZ 0.01388 -0.02187 -0.01530 -0.00019 0.00212 97 10 H 1S 0.00774 -0.04217 -0.05047 -0.01089 0.03167 98 2S 0.13848 0.02972 0.19631 0.32495 -0.01990 99 11 H 1S -0.03762 -0.02221 0.01552 -0.01984 0.10531 100 2S -0.85384 -0.33845 -0.21217 -0.00637 -0.16520 101 12 H 1S -0.03763 -0.02221 0.01552 0.01985 -0.10531 102 2S -0.85385 -0.33846 -0.21217 0.00635 0.16520 103 13 C 1S -0.00910 -0.01065 0.02794 0.02010 -0.02517 104 2S -0.00508 0.01369 -0.03428 -0.02165 0.02420 105 2PX 0.02250 -0.01486 0.08080 0.30116 0.07454 106 2PY -0.01223 0.00292 0.03353 -0.05530 0.30706 107 2PZ -0.05356 0.05624 -0.06419 -0.01103 0.02133 108 3S 0.19315 0.10878 -0.52389 -0.36378 0.46579 109 3PX -0.05022 0.03590 0.36771 1.24005 0.29181 110 3PY 0.05504 0.06385 0.13957 -0.26208 1.26377 111 3PZ -0.39935 0.05176 -0.07941 0.01993 0.08605 112 4XX 0.01386 0.00041 0.00323 -0.00172 0.00768 113 4YY -0.00231 0.00343 -0.00259 0.00617 -0.02359 114 4ZZ -0.01403 -0.00703 0.00421 -0.00211 0.01338 115 4XY -0.00564 0.00460 0.01591 -0.00816 -0.00247 116 4XZ -0.00540 0.01091 -0.00328 -0.00380 0.00455 117 4YZ 0.00089 0.01460 -0.00852 0.00052 -0.00087 118 14 H 1S 0.03700 -0.05273 0.06481 0.03425 0.02969 119 2S 0.15340 -0.24828 0.75046 1.25103 0.64010 120 15 H 1S 0.00806 0.00197 -0.01778 -0.04135 0.04741 121 2S 0.11508 -0.08333 0.01597 -1.11082 0.09634 122 16 C 1S -0.00910 -0.01065 0.02794 -0.02009 0.02517 123 2S -0.00508 0.01368 -0.03429 0.02164 -0.02420 124 2PX 0.02250 -0.01487 0.08085 -0.30114 -0.07454 125 2PY 0.01223 -0.00291 -0.03352 -0.05530 0.30706 126 2PZ -0.05356 0.05624 -0.06419 0.01102 -0.02134 127 3S 0.19314 0.10876 -0.52392 0.36370 -0.46579 128 3PX -0.05022 0.03586 0.36791 -1.24000 -0.29180 129 3PY -0.05504 -0.06383 -0.13955 -0.26209 1.26377 130 3PZ -0.39934 0.05175 -0.07941 -0.01993 -0.08608 131 4XX 0.01386 0.00041 0.00323 0.00172 -0.00768 132 4YY -0.00231 0.00343 -0.00259 -0.00617 0.02359 133 4ZZ -0.01403 -0.00703 0.00421 0.00211 -0.01338 134 4XY 0.00564 -0.00460 -0.01591 -0.00816 -0.00247 135 4XZ -0.00540 0.01091 -0.00328 0.00380 -0.00455 136 4YZ -0.00089 -0.01460 0.00852 0.00052 -0.00087 137 17 H 1S 0.03700 -0.05273 0.06482 -0.03423 -0.02968 138 2S 0.15341 -0.24832 0.75066 -1.25092 -0.64009 139 18 H 1S 0.00806 0.00197 -0.01779 0.04135 -0.04741 140 2S 0.11508 -0.08328 0.01579 1.11082 -0.09634 141 19 O 1S 0.03804 0.00962 0.00773 -0.01644 0.00383 142 2S -0.04467 -0.03086 0.00266 0.01871 0.00346 143 2PX -0.03311 0.09496 0.11277 0.00960 0.01030 144 2PY -0.13431 -0.08295 -0.08275 0.07118 -0.03794 145 2PZ -0.05988 -0.06021 -0.08679 -0.03367 -0.00422 146 3S -0.54187 -0.07091 -0.16908 0.23016 -0.14023 147 3PX -0.06041 0.26601 0.22716 0.03597 0.05930 148 3PY -0.25388 -0.22005 -0.24425 0.08878 -0.12002 149 3PZ -0.10634 -0.11729 -0.17633 -0.03732 0.00277 150 4XX 0.01923 0.00086 -0.00146 -0.01311 0.00048 151 4YY 0.01187 -0.00330 0.00153 -0.00216 -0.00327 152 4ZZ 0.01469 -0.00446 0.01513 -0.00807 0.00992 153 4XY -0.00175 -0.00792 0.00093 -0.00166 0.01241 154 4XZ 0.00323 0.01125 0.00539 0.00519 0.00481 155 4YZ 0.00587 -0.00437 -0.00096 -0.00227 -0.00827 156 20 O 1S 0.03804 0.00962 0.00772 0.01644 -0.00383 157 2S -0.04467 -0.03086 0.00267 -0.01871 -0.00346 158 2PX -0.03311 0.09496 0.11277 -0.00958 -0.01031 159 2PY 0.13430 0.08295 0.08274 0.07120 -0.03794 160 2PZ -0.05988 -0.06021 -0.08680 0.03366 0.00422 161 3S -0.54186 -0.07091 -0.16904 -0.23020 0.14024 162 3PX -0.06040 0.26601 0.22717 -0.03594 -0.05931 163 3PY 0.25388 0.22005 0.24424 0.08883 -0.12003 164 3PZ -0.10634 -0.11730 -0.17634 0.03729 -0.00276 165 4XX 0.01923 0.00086 -0.00146 0.01311 -0.00048 166 4YY 0.01187 -0.00330 0.00153 0.00216 0.00326 167 4ZZ 0.01469 -0.00446 0.01512 0.00808 -0.00992 168 4XY 0.00175 0.00792 -0.00093 -0.00166 0.01241 169 4XZ 0.00324 0.01125 0.00539 -0.00519 -0.00481 170 4YZ -0.00587 0.00437 0.00096 -0.00227 -0.00827 171 21 C 1S -0.06734 -0.04069 -0.08926 -0.00001 0.00000 172 2S 0.09638 0.04927 0.10906 0.00001 0.00000 173 2PX 0.04172 0.06597 0.09922 0.00001 0.00000 174 2PY 0.00000 0.00000 -0.00001 0.08471 0.07987 175 2PZ -0.08320 -0.17499 0.19107 0.00002 0.00000 176 3S 0.95234 0.53634 1.50949 0.00013 -0.00001 177 3PX 0.32028 0.27946 0.49230 0.00004 -0.00001 178 3PY 0.00000 0.00000 -0.00001 0.14738 -0.24723 179 3PZ -0.23380 -0.62556 0.29184 0.00002 0.00002 180 4XX 0.00787 -0.00054 0.00998 0.00000 0.00000 181 4YY -0.01124 -0.01496 -0.01365 0.00000 0.00000 182 4ZZ -0.00283 0.01595 -0.00433 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 -0.01157 -0.00585 184 4XZ 0.01880 0.00925 0.00651 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00655 -0.00396 186 22 H 1S -0.01309 0.07105 -0.05266 0.00000 0.00000 187 2S -0.26538 0.47348 -1.33263 -0.00012 -0.00002 188 23 H 1S 0.01894 0.01111 0.05976 0.00001 0.00000 189 2S -0.25137 -0.16272 0.05080 0.00001 0.00000 61 62 63 64 65 V V V V V Eigenvalues -- 0.24674 0.25522 0.28059 0.31710 0.34531 1 1 C 1S -0.02185 0.00545 -0.04919 -0.02140 0.00738 2 2S -0.02003 -0.01931 0.07038 -0.01362 -0.02072 3 2PX -0.10438 0.00857 -0.12047 0.10913 0.10782 4 2PY 0.02132 -0.00268 -0.06022 -0.10096 -0.11859 5 2PZ 0.01715 -0.01945 0.04243 0.09363 -0.14201 6 3S 0.54104 -0.06691 1.36032 1.10438 0.12503 7 3PX -0.43563 0.03432 -0.46213 0.24715 0.81715 8 3PY 0.15751 0.09760 -1.03910 -0.93193 -0.86346 9 3PZ 0.15443 0.05798 0.21886 0.23386 -0.75599 10 4XX -0.01805 -0.00346 0.01221 0.02007 0.00114 11 4YY -0.00102 -0.00133 -0.00652 -0.01261 -0.01195 12 4ZZ 0.00696 0.00291 -0.00308 -0.01003 0.00638 13 4XY 0.01639 -0.00175 -0.00353 0.00316 0.00599 14 4XZ 0.00886 0.00168 -0.01576 0.00057 -0.01115 15 4YZ -0.00095 -0.00299 0.00077 0.00080 -0.00241 16 2 C 1S 0.03530 0.01849 -0.05736 -0.02212 -0.03970 17 2S -0.02965 -0.02136 0.05965 0.03814 0.02032 18 2PX -0.08051 0.00078 -0.06840 -0.06950 0.20315 19 2PY 0.10931 0.01746 -0.09743 -0.03974 -0.05518 20 2PZ 0.14308 -0.05571 0.04399 -0.18153 0.16756 21 3S -0.65559 -0.43415 1.17798 0.31001 1.08158 22 3PX -0.16320 -0.06839 -0.77981 -0.35879 1.18223 23 3PY 0.50397 0.08991 -0.41928 0.05253 -0.49741 24 3PZ 0.52299 -0.35690 0.33554 -0.59420 0.65633 25 4XX 0.01123 -0.00331 -0.00214 -0.02674 -0.00871 26 4YY -0.00160 -0.00659 0.00869 0.00892 0.00649 27 4ZZ -0.00131 0.01042 -0.01213 0.01421 -0.00076 28 4XY -0.00399 -0.01217 -0.02430 -0.00902 0.00383 29 4XZ 0.00438 0.00343 -0.00790 -0.00115 0.02045 30 4YZ 0.00479 -0.02211 0.00598 0.00277 0.00412 31 3 C 1S 0.03530 -0.01850 0.05736 0.02212 0.03970 32 2S -0.02965 0.02136 -0.05964 -0.03814 -0.02032 33 2PX -0.08051 -0.00077 0.06840 0.06950 -0.20315 34 2PY -0.10930 0.01747 -0.09743 -0.03973 -0.05519 35 2PZ 0.14309 0.05570 -0.04399 0.18153 -0.16756 36 3S -0.65558 0.43420 -1.17798 -0.31001 -1.08158 37 3PX -0.16320 0.06842 0.77981 0.35879 -1.18223 38 3PY -0.50395 0.08996 -0.41929 0.05255 -0.49741 39 3PZ 0.52303 0.35685 -0.33553 0.59420 -0.65633 40 4XX 0.01123 0.00331 0.00214 0.02674 0.00871 41 4YY -0.00160 0.00659 -0.00869 -0.00892 -0.00649 42 4ZZ -0.00131 -0.01042 0.01213 -0.01421 0.00076 43 4XY 0.00399 -0.01217 -0.02430 -0.00902 0.00383 44 4XZ 0.00438 -0.00343 0.00790 0.00115 -0.02045 45 4YZ -0.00479 -0.02211 0.00598 0.00277 0.00412 46 4 C 1S -0.02185 -0.00544 0.04919 0.02140 -0.00738 47 2S -0.02003 0.01932 -0.07038 0.01362 0.02072 48 2PX -0.10439 -0.00856 0.12047 -0.10914 -0.10782 49 2PY -0.02131 -0.00268 -0.06022 -0.10096 -0.11859 50 2PZ 0.01716 0.01944 -0.04242 -0.09362 0.14201 51 3S 0.54105 0.06685 -1.36032 -1.10438 -0.12504 52 3PX -0.43564 -0.03428 0.46213 -0.24715 -0.81715 53 3PY -0.15750 0.09762 -1.03911 -0.93193 -0.86344 54 3PZ 0.15443 -0.05800 -0.21885 -0.23385 0.75600 55 4XX -0.01805 0.00346 -0.01221 -0.02007 -0.00114 56 4YY -0.00102 0.00133 0.00652 0.01261 0.01195 57 4ZZ 0.00696 -0.00291 0.00308 0.01003 -0.00638 58 4XY -0.01639 -0.00175 -0.00353 0.00316 0.00599 59 4XZ 0.00886 -0.00168 0.01576 -0.00057 0.01115 60 4YZ 0.00095 -0.00299 0.00077 0.00080 -0.00241 61 5 H 1S 0.00798 -0.01028 0.04895 0.03231 0.05281 62 2S 0.18587 -0.03759 0.56794 0.06993 -0.32749 63 6 H 1S 0.00798 0.01028 -0.04895 -0.03231 -0.05281 64 2S 0.18588 0.03757 -0.56794 -0.06993 0.32748 65 7 C 1S -0.02600 0.05600 0.04360 0.07629 0.01899 66 2S 0.05497 -0.08256 -0.04228 -0.12021 -0.00610 67 2PX 0.01973 0.01361 -0.16548 0.09747 0.20308 68 2PY 0.06238 0.24734 0.07207 -0.14663 0.17277 69 2PZ 0.07722 -0.16188 -0.13556 -0.18872 0.08361 70 3S 0.34864 -0.83178 -0.88936 -1.11893 -0.38135 71 3PX 0.31887 0.12246 -0.82797 0.20959 0.73732 72 3PY 0.02957 1.02236 0.42581 -0.33119 0.86172 73 3PZ 0.14859 -0.52011 -0.59872 -0.49218 0.22678 74 4XX -0.00664 -0.00574 -0.00263 0.02641 0.00037 75 4YY -0.00141 0.01993 0.00769 -0.00535 0.00981 76 4ZZ 0.00312 -0.01017 0.00326 -0.01238 -0.01031 77 4XY 0.00562 0.00283 -0.00664 -0.00051 -0.00479 78 4XZ -0.00434 -0.00449 0.00734 -0.00907 -0.00832 79 4YZ -0.00543 -0.00502 -0.00097 -0.00060 -0.00103 80 8 H 1S 0.02599 -0.04049 0.02309 -0.01603 -0.01066 81 2S 0.04812 -0.72067 -0.37974 0.09728 0.11675 82 9 C 1S -0.02600 -0.05599 -0.04360 -0.07629 -0.01899 83 2S 0.05498 0.08255 0.04228 0.12021 0.00610 84 2PX 0.01973 -0.01361 0.16549 -0.09747 -0.20308 85 2PY -0.06235 0.24735 0.07208 -0.14663 0.17277 86 2PZ 0.07724 0.16187 0.13555 0.18872 -0.08361 87 3S 0.34871 0.83176 0.88934 1.11893 0.38135 88 3PX 0.31887 -0.12249 0.82797 -0.20959 -0.73732 89 3PY -0.02948 1.02236 0.42582 -0.33119 0.86171 90 3PZ 0.14864 0.52009 0.59871 0.49218 -0.22680 91 4XX -0.00664 0.00574 0.00263 -0.02641 -0.00037 92 4YY -0.00141 -0.01993 -0.00769 0.00535 -0.00981 93 4ZZ 0.00312 0.01017 -0.00326 0.01238 0.01031 94 4XY -0.00562 0.00283 -0.00664 -0.00051 -0.00479 95 4XZ -0.00434 0.00449 -0.00734 0.00907 0.00832 96 4YZ 0.00543 -0.00502 -0.00097 -0.00060 -0.00103 97 10 H 1S 0.02599 0.04049 -0.02309 0.01603 0.01066 98 2S 0.04819 0.72066 0.37974 -0.09728 -0.11675 99 11 H 1S -0.01268 0.02915 -0.03694 -0.03430 -0.03491 100 2S -0.30220 0.01482 -0.12473 0.05002 -0.12204 101 12 H 1S -0.01268 -0.02915 0.03694 0.03430 0.03491 102 2S -0.30220 -0.01478 0.12473 -0.05001 0.12204 103 13 C 1S 0.03106 0.03017 -0.03879 0.00851 -0.02960 104 2S -0.04249 -0.02787 0.01560 -0.02221 -0.00050 105 2PX 0.03073 0.01879 -0.00357 0.04502 0.09743 106 2PY 0.08711 -0.14407 -0.01788 0.10494 -0.08574 107 2PZ -0.02814 0.22466 -0.13716 0.07952 -0.08025 108 3S -0.60810 -0.43737 0.84572 -0.12767 0.79713 109 3PX 0.24215 0.08897 0.00248 0.11836 0.49258 110 3PY 0.25263 -0.69244 0.15837 0.40512 -0.14905 111 3PZ -0.08365 0.81203 -0.80010 0.31193 -0.78657 112 4XX 0.00354 -0.00794 0.00656 0.00178 0.00485 113 4YY 0.00364 0.01158 -0.00085 -0.00651 0.00389 114 4ZZ -0.00265 0.00085 -0.01142 0.00293 -0.01195 115 4XY 0.01385 -0.00155 -0.00397 -0.00293 0.00206 116 4XZ -0.00854 0.00484 -0.00400 -0.00161 0.02359 117 4YZ 0.00966 -0.00646 0.00545 0.00146 0.00123 118 14 H 1S 0.05355 -0.03819 0.03956 0.02261 -0.03953 119 2S 0.61576 -0.46192 0.14888 0.23855 0.30477 120 15 H 1S -0.06374 -0.02293 -0.01604 -0.01005 0.06528 121 2S 0.10002 -0.70578 0.09867 -0.13121 -0.28710 122 16 C 1S 0.03106 -0.03017 0.03879 -0.00851 0.02960 123 2S -0.04248 0.02787 -0.01560 0.02221 0.00050 124 2PX 0.03072 -0.01879 0.00357 -0.04502 -0.09743 125 2PY -0.08713 -0.14407 -0.01788 0.10494 -0.08574 126 2PZ -0.02816 -0.22465 0.13716 -0.07952 0.08025 127 3S -0.60806 0.43744 -0.84572 0.12766 -0.79713 128 3PX 0.24212 -0.08901 -0.00248 -0.11836 -0.49258 129 3PY -0.25272 -0.69243 0.15839 0.40511 -0.14903 130 3PZ -0.08372 -0.81201 0.80010 -0.31193 0.78657 131 4XX 0.00354 0.00793 -0.00656 -0.00178 -0.00485 132 4YY 0.00364 -0.01158 0.00085 0.00651 -0.00389 133 4ZZ -0.00265 -0.00085 0.01142 -0.00293 0.01195 134 4XY -0.01385 -0.00155 -0.00397 -0.00293 0.00206 135 4XZ -0.00854 -0.00484 0.00400 0.00161 -0.02359 136 4YZ -0.00966 -0.00645 0.00545 0.00146 0.00123 137 17 H 1S 0.05355 0.03818 -0.03956 -0.02261 0.03953 138 2S 0.61578 0.46185 -0.14889 -0.23855 -0.30477 139 18 H 1S -0.06374 0.02294 0.01604 0.01005 -0.06528 140 2S 0.10011 0.70577 -0.09867 0.13121 0.28710 141 19 O 1S -0.03296 0.02331 0.00069 0.01552 0.01213 142 2S 0.02137 -0.01415 0.00774 -0.04115 -0.03104 143 2PX -0.14231 0.01056 0.05945 -0.26689 -0.09603 144 2PY 0.17440 -0.08657 -0.04796 0.02858 0.01329 145 2PZ -0.05303 -0.00267 -0.09315 0.12709 0.04366 146 3S 0.58616 -0.43311 -0.05466 -0.13889 -0.22392 147 3PX -0.18639 -0.01433 0.14505 -0.51056 -0.11755 148 3PY 0.37455 -0.22130 -0.10322 0.09588 -0.09857 149 3PZ -0.06402 -0.08372 -0.23804 0.24157 0.12291 150 4XX -0.00948 0.01838 0.00935 0.01048 -0.00610 151 4YY -0.01743 0.00318 -0.00433 -0.00120 -0.00869 152 4ZZ -0.02094 0.01187 0.00210 -0.00697 0.00533 153 4XY 0.00759 0.01085 0.01169 -0.00560 0.00975 154 4XZ -0.01153 -0.00001 -0.00032 0.00076 0.00959 155 4YZ 0.00208 -0.00664 -0.00694 0.00352 -0.01420 156 20 O 1S -0.03297 -0.02330 -0.00069 -0.01552 -0.01213 157 2S 0.02137 0.01415 -0.00774 0.04115 0.03104 158 2PX -0.14231 -0.01055 -0.05945 0.26689 0.09603 159 2PY -0.17441 -0.08656 -0.04796 0.02858 0.01329 160 2PZ -0.05303 0.00268 0.09315 -0.12709 -0.04366 161 3S 0.58619 0.43305 0.05467 0.13889 0.22391 162 3PX -0.18639 0.01435 -0.14504 0.51056 0.11754 163 3PY -0.37457 -0.22127 -0.10322 0.09587 -0.09858 164 3PZ -0.06401 0.08373 0.23804 -0.24158 -0.12291 165 4XX -0.00948 -0.01837 -0.00935 -0.01048 0.00610 166 4YY -0.01743 -0.00318 0.00433 0.00120 0.00869 167 4ZZ -0.02094 -0.01186 -0.00210 0.00697 -0.00533 168 4XY -0.00759 0.01085 0.01169 -0.00560 0.00975 169 4XZ -0.01153 0.00001 0.00032 -0.00076 -0.00959 170 4YZ -0.00208 -0.00664 -0.00694 0.00352 -0.01420 171 21 C 1S 0.04581 0.00000 0.00000 0.00000 0.00000 172 2S -0.07340 0.00000 0.00000 0.00000 0.00000 173 2PX -0.05124 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 -0.04767 -0.02374 0.17807 0.18023 175 2PZ 0.32027 -0.00002 0.00000 0.00000 0.00000 176 3S -0.50071 0.00001 0.00000 0.00000 0.00000 177 3PX -0.22147 0.00000 -0.00001 0.00000 0.00000 178 3PY -0.00002 -0.46222 -0.50958 0.75091 -0.01888 179 3PZ 1.04597 -0.00005 0.00000 0.00000 0.00000 180 4XX -0.00428 0.00000 0.00000 0.00000 0.00000 181 4YY 0.01721 0.00000 0.00000 0.00000 0.00000 182 4ZZ -0.01703 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.01044 0.00488 -0.00246 -0.01077 184 4XZ -0.01695 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 -0.00402 -0.00406 0.01762 0.00893 186 22 H 1S -0.08530 0.00000 0.00000 0.00000 0.00000 187 2S -1.01196 0.00006 0.00000 -0.00001 0.00000 188 23 H 1S -0.01468 0.00000 0.00000 0.00000 0.00000 189 2S 0.41766 -0.00002 -0.00001 0.00000 0.00000 66 67 68 69 70 V V V V V Eigenvalues -- 0.39842 0.42239 0.48767 0.50029 0.51624 1 1 C 1S -0.04684 0.08301 0.01014 -0.00126 -0.00844 2 2S 0.01715 -0.00267 0.28193 -0.02260 -0.14058 3 2PX -0.18858 0.08245 0.15672 -0.08799 -0.09195 4 2PY 0.05250 0.19140 -0.30712 0.24127 0.17223 5 2PZ 0.09126 0.00106 -0.01658 0.15626 -0.03276 6 3S 1.21074 -3.57742 -0.26462 -0.03909 0.10725 7 3PX -1.57065 0.79663 -0.14420 0.12090 0.09474 8 3PY 0.38854 2.68739 0.51505 -0.39453 -0.28375 9 3PZ 0.65267 -0.39390 0.04410 -0.15957 0.08879 10 4XX -0.01022 -0.00732 0.00399 0.03556 -0.00382 11 4YY -0.00589 0.02094 0.06640 -0.02739 -0.03533 12 4ZZ 0.00913 -0.00834 -0.01635 0.00758 0.01359 13 4XY -0.00359 0.00826 0.01751 0.00487 0.00836 14 4XZ 0.00942 0.00442 -0.00830 -0.01388 0.00521 15 4YZ 0.00510 -0.00359 -0.01883 -0.00485 -0.01247 16 2 C 1S 0.05068 -0.07512 -0.01198 0.00879 0.00977 17 2S -0.02139 0.05446 0.01886 -0.02483 0.03049 18 2PX -0.12380 -0.15057 -0.08416 0.11206 -0.00901 19 2PY 0.07556 -0.10562 0.05869 -0.00393 -0.02753 20 2PZ 0.23935 0.08266 0.07495 -0.10413 0.22276 21 3S -1.66897 1.84451 0.01994 -0.08961 -0.32275 22 3PX -0.83535 -0.32960 0.22224 -0.06514 -0.02093 23 3PY 0.90788 -1.38704 -0.24294 0.21475 0.29056 24 3PZ 1.23807 0.18405 -0.14436 0.23570 -0.35985 25 4XX 0.01078 -0.00233 -0.03123 0.00891 -0.02291 26 4YY -0.00388 -0.00399 0.01444 0.02703 0.02532 27 4ZZ -0.00899 0.01005 0.00727 -0.04021 0.00852 28 4XY -0.01004 0.00990 0.02191 -0.01735 -0.02889 29 4XZ -0.00435 -0.00929 -0.00432 -0.02373 -0.02946 30 4YZ 0.01420 -0.01224 -0.02462 0.02227 -0.02641 31 3 C 1S -0.05068 0.07512 -0.01198 0.00879 0.00977 32 2S 0.02139 -0.05445 0.01886 -0.02483 0.03049 33 2PX 0.12380 0.15057 -0.08415 0.11206 -0.00901 34 2PY 0.07556 -0.10562 -0.05869 0.00393 0.02754 35 2PZ -0.23935 -0.08267 0.07495 -0.10414 0.22276 36 3S 1.66898 -1.84450 0.01994 -0.08959 -0.32276 37 3PX 0.83536 0.32959 0.22224 -0.06514 -0.02092 38 3PY 0.90785 -1.38705 0.24293 -0.21474 -0.29058 39 3PZ -1.23809 -0.18402 -0.14436 0.23570 -0.35985 40 4XX -0.01078 0.00233 -0.03123 0.00891 -0.02291 41 4YY 0.00388 0.00399 0.01444 0.02703 0.02532 42 4ZZ 0.00899 -0.01005 0.00727 -0.04021 0.00852 43 4XY -0.01004 0.00990 -0.02191 0.01735 0.02889 44 4XZ 0.00435 0.00929 -0.00432 -0.02374 -0.02946 45 4YZ 0.01420 -0.01224 0.02462 -0.02228 0.02641 46 4 C 1S 0.04684 -0.08301 0.01014 -0.00126 -0.00844 47 2S -0.01715 0.00267 0.28193 -0.02260 -0.14058 48 2PX 0.18859 -0.08245 0.15672 -0.08799 -0.09195 49 2PY 0.05250 0.19140 0.30713 -0.24127 -0.17223 50 2PZ -0.09126 -0.00107 -0.01658 0.15627 -0.03275 51 3S -1.21075 3.57742 -0.26460 -0.03911 0.10727 52 3PX 1.57065 -0.79661 -0.14421 0.12091 0.09475 53 3PY 0.38852 2.68741 -0.51503 0.39451 0.28377 54 3PZ -0.65268 0.39386 0.04410 -0.15958 0.08878 55 4XX 0.01022 0.00732 0.00399 0.03556 -0.00382 56 4YY 0.00589 -0.02094 0.06640 -0.02739 -0.03533 57 4ZZ -0.00913 0.00834 -0.01635 0.00758 0.01359 58 4XY -0.00359 0.00826 -0.01751 -0.00487 -0.00836 59 4XZ -0.00942 -0.00442 -0.00830 -0.01388 0.00521 60 4YZ 0.00510 -0.00359 0.01883 0.00485 0.01247 61 5 H 1S -0.09180 0.04107 0.14642 0.01483 -0.03635 62 2S 0.61790 -0.89278 -0.07193 -0.02156 -0.00289 63 6 H 1S 0.09180 -0.04107 0.14642 0.01483 -0.03635 64 2S -0.61790 0.89278 -0.07193 -0.02157 -0.00289 65 7 C 1S 0.01982 0.05643 0.01435 0.00804 -0.00134 66 2S -0.07943 -0.09752 -0.06830 -0.07886 -0.05550 67 2PX 0.23072 0.04628 0.05745 -0.10258 -0.21016 68 2PY 0.00835 0.02651 -0.04487 0.11903 -0.21655 69 2PZ -0.08618 -0.17069 -0.18814 -0.08141 -0.16526 70 3S 0.15424 -1.19017 0.09574 0.08669 0.17367 71 3PX 1.22986 -0.40378 -0.11634 0.33935 0.29328 72 3PY -0.13728 0.28977 0.09252 -0.10914 0.25675 73 3PZ -0.25394 -0.65441 0.22353 -0.07878 0.35447 74 4XX -0.01112 0.00172 0.00547 -0.01113 -0.02952 75 4YY 0.00184 0.00109 -0.01478 -0.04201 0.03385 76 4ZZ 0.00566 -0.00515 0.02132 0.04142 -0.01719 77 4XY 0.00017 -0.00362 -0.00843 -0.00555 -0.00363 78 4XZ -0.00916 0.00725 -0.00494 -0.00129 -0.01017 79 4YZ 0.00539 0.00107 -0.01929 -0.02072 -0.02660 80 8 H 1S 0.02964 0.01295 0.11562 0.11665 0.05263 81 2S -0.11659 -0.23693 -0.03937 -0.20471 0.06952 82 9 C 1S -0.01982 -0.05643 0.01435 0.00804 -0.00134 83 2S 0.07943 0.09752 -0.06830 -0.07886 -0.05550 84 2PX -0.23072 -0.04628 0.05745 -0.10258 -0.21016 85 2PY 0.00836 0.02651 0.04486 -0.11903 0.21654 86 2PZ 0.08618 0.17069 -0.18813 -0.08141 -0.16527 87 3S -0.15425 1.19016 0.09574 0.08668 0.17368 88 3PX -1.22986 0.40378 -0.11634 0.33935 0.29327 89 3PY -0.13728 0.28979 -0.09252 0.10914 -0.25675 90 3PZ 0.25394 0.65440 0.22353 -0.07878 0.35447 91 4XX 0.01112 -0.00172 0.00547 -0.01113 -0.02952 92 4YY -0.00184 -0.00109 -0.01478 -0.04201 0.03385 93 4ZZ -0.00566 0.00515 0.02132 0.04142 -0.01719 94 4XY 0.00017 -0.00362 0.00843 0.00555 0.00363 95 4XZ 0.00916 -0.00725 -0.00494 -0.00129 -0.01017 96 4YZ 0.00539 0.00107 0.01929 0.02072 0.02660 97 10 H 1S -0.02964 -0.01295 0.11562 0.11665 0.05263 98 2S 0.11660 0.23693 -0.03937 -0.20471 0.06952 99 11 H 1S 0.01622 0.05850 0.04485 0.12457 0.09107 100 2S 0.22473 -0.40553 0.02324 -0.13420 -0.14029 101 12 H 1S -0.01622 -0.05850 0.04485 0.12457 0.09107 102 2S -0.22473 0.40553 0.02324 -0.13420 -0.14028 103 13 C 1S 0.00753 -0.03446 0.00398 -0.00240 -0.00179 104 2S 0.03198 -0.01902 -0.02481 -0.11129 -0.06882 105 2PX -0.00551 -0.03741 0.21534 0.15439 -0.07655 106 2PY -0.13878 0.01002 -0.15914 0.00002 -0.33040 107 2PZ -0.16078 -0.01423 -0.09198 0.23379 -0.02518 108 3S -0.37285 1.16547 -0.04796 0.11850 0.14782 109 3PX -0.11500 -0.10425 -0.24487 -0.17413 0.17061 110 3PY -0.86447 0.35836 0.18050 0.03507 0.43723 111 3PZ -0.22519 -1.03865 0.14656 -0.29224 -0.05491 112 4XX -0.00092 0.02097 0.00442 0.01208 0.01606 113 4YY 0.00647 -0.00079 -0.03335 -0.01757 -0.06892 114 4ZZ -0.00326 -0.02241 0.02075 -0.02879 0.03774 115 4XY -0.00253 0.00009 -0.02751 -0.02425 0.01514 116 4XZ -0.00622 -0.00953 0.03353 0.03966 -0.00047 117 4YZ -0.00477 0.00058 -0.00398 -0.01239 0.01386 118 14 H 1S 0.01944 0.06480 -0.08875 -0.08744 0.07742 119 2S -0.04288 -0.04382 0.04456 -0.01254 0.02633 120 15 H 1S -0.01874 0.01682 0.16003 0.19341 0.01178 121 2S 0.06370 0.25499 -0.09473 -0.07717 -0.04811 122 16 C 1S -0.00753 0.03446 0.00398 -0.00240 -0.00179 123 2S -0.03198 0.01903 -0.02480 -0.11129 -0.06881 124 2PX 0.00551 0.03741 0.21534 0.15438 -0.07655 125 2PY -0.13878 0.01002 0.15914 -0.00002 0.33040 126 2PZ 0.16078 0.01424 -0.09198 0.23379 -0.02518 127 3S 0.37285 -1.16546 -0.04797 0.11851 0.14781 128 3PX 0.11499 0.10425 -0.24487 -0.17413 0.17061 129 3PY -0.86447 0.35838 -0.18050 -0.03508 -0.43723 130 3PZ 0.22521 1.03865 0.14657 -0.29224 -0.05489 131 4XX 0.00092 -0.02097 0.00442 0.01208 0.01606 132 4YY -0.00647 0.00079 -0.03335 -0.01757 -0.06892 133 4ZZ 0.00326 0.02241 0.02075 -0.02879 0.03774 134 4XY -0.00253 0.00009 0.02751 0.02425 -0.01514 135 4XZ 0.00622 0.00953 0.03353 0.03966 -0.00047 136 4YZ -0.00477 0.00058 0.00398 0.01239 -0.01386 137 17 H 1S -0.01944 -0.06480 -0.08875 -0.08744 0.07742 138 2S 0.04288 0.04382 0.04456 -0.01253 0.02633 139 18 H 1S 0.01874 -0.01682 0.16003 0.19341 0.01178 140 2S -0.06370 -0.25499 -0.09473 -0.07717 -0.04811 141 19 O 1S 0.02381 0.01310 -0.00675 -0.00316 -0.00661 142 2S -0.00394 -0.03887 0.11541 0.05259 -0.03881 143 2PX -0.09535 -0.12810 0.03182 -0.09555 -0.03319 144 2PY -0.02094 0.01193 0.02863 0.09905 -0.07185 145 2PZ 0.14305 0.01433 -0.05592 -0.06589 -0.07355 146 3S -0.52592 -0.14397 -0.27655 -0.19733 0.37966 147 3PX -0.35685 -0.17124 -0.09604 0.03078 -0.06953 148 3PY -0.02587 -0.04257 -0.01714 -0.15045 0.24533 149 3PZ 0.25655 -0.02518 -0.03393 -0.07554 -0.08962 150 4XX 0.01091 0.01168 0.01348 0.03632 -0.02178 151 4YY 0.01351 -0.00918 0.01972 -0.03948 0.03414 152 4ZZ 0.02092 -0.00882 0.04222 0.02620 -0.03445 153 4XY 0.00809 0.01131 0.00632 0.01514 -0.00433 154 4XZ -0.00642 0.00545 0.01103 0.01557 -0.02656 155 4YZ 0.00343 -0.01068 0.00330 -0.01444 0.01750 156 20 O 1S -0.02381 -0.01310 -0.00675 -0.00316 -0.00661 157 2S 0.00394 0.03887 0.11541 0.05259 -0.03881 158 2PX 0.09535 0.12810 0.03182 -0.09555 -0.03319 159 2PY -0.02094 0.01193 -0.02863 -0.09905 0.07185 160 2PZ -0.14305 -0.01433 -0.05592 -0.06589 -0.07354 161 3S 0.52592 0.14398 -0.27656 -0.19733 0.37966 162 3PX 0.35685 0.17124 -0.09604 0.03078 -0.06953 163 3PY -0.02588 -0.04257 0.01714 0.15045 -0.24533 164 3PZ -0.25655 0.02518 -0.03393 -0.07555 -0.08962 165 4XX -0.01091 -0.01168 0.01348 0.03632 -0.02178 166 4YY -0.01351 0.00918 0.01972 -0.03948 0.03414 167 4ZZ -0.02092 0.00882 0.04222 0.02620 -0.03445 168 4XY 0.00809 0.01131 -0.00632 -0.01514 0.00433 169 4XZ 0.00642 -0.00544 0.01103 0.01557 -0.02656 170 4YZ 0.00343 -0.01068 -0.00330 0.01444 -0.01750 171 21 C 1S 0.00000 0.00000 0.00616 0.01207 -0.00769 172 2S 0.00000 0.00000 -0.06361 -0.29041 0.20422 173 2PX 0.00000 0.00000 -0.23139 -0.40608 0.09854 174 2PY 0.09005 0.16486 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00479 0.09102 -0.32860 176 3S -0.00001 0.00000 0.17553 0.63435 -0.51734 177 3PX 0.00000 0.00000 0.34266 0.84446 -0.22033 178 3PY 0.30785 -0.06199 0.00001 0.00000 0.00001 179 3PZ 0.00000 0.00000 0.22029 -0.13954 0.78521 180 4XX 0.00000 0.00000 0.03456 0.00424 0.02699 181 4YY 0.00000 0.00000 -0.00359 0.02269 -0.02368 182 4ZZ 0.00000 0.00000 -0.02435 -0.02318 -0.02052 183 4XY -0.00379 -0.00085 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00708 0.01493 -0.00135 185 4YZ -0.00347 0.01528 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 -0.10119 -0.03226 -0.11921 187 2S 0.00000 0.00000 -0.21362 -0.14317 -0.16194 188 23 H 1S 0.00000 0.00000 0.13163 0.11514 0.04264 189 2S 0.00000 0.00000 0.00482 0.15887 0.06796 71 72 73 74 75 V V V V V Eigenvalues -- 0.53863 0.55204 0.55505 0.56420 0.59579 1 1 C 1S 0.00251 0.01503 -0.00707 0.00123 0.00715 2 2S 0.25018 0.01182 0.15977 -0.15548 0.04254 3 2PX -0.04638 0.01899 0.00857 0.16563 0.18900 4 2PY 0.04792 0.00058 0.09132 -0.08788 0.03746 5 2PZ 0.00579 0.01436 0.35819 0.32803 0.23714 6 3S -0.44376 -0.42923 -0.33129 0.23709 -0.07765 7 3PX 0.06007 0.25534 0.11750 -0.07546 -0.21865 8 3PY -0.11971 0.21873 -0.16126 0.14622 -0.03191 9 3PZ -0.05220 -0.15577 -0.31352 -0.32954 -0.20183 10 4XX 0.03088 0.00635 0.00647 -0.01649 0.01641 11 4YY 0.02639 0.00027 0.01138 -0.01045 0.00109 12 4ZZ -0.00541 0.00249 -0.00080 -0.00440 0.00144 13 4XY 0.01190 0.00196 -0.02995 -0.03257 0.04225 14 4XZ -0.02602 -0.00767 -0.00214 0.03197 -0.01973 15 4YZ -0.00141 0.00047 -0.01645 -0.00828 -0.04364 16 2 C 1S -0.00650 -0.01646 0.00412 -0.01189 0.02434 17 2S 0.00210 0.05667 -0.09277 0.14376 -0.20793 18 2PX 0.07075 0.02618 0.22684 -0.24791 0.11389 19 2PY 0.12029 -0.08479 0.09244 -0.17826 0.18749 20 2PZ -0.15630 0.06757 0.10146 -0.02901 -0.07477 21 3S 0.14671 0.16576 0.47909 -0.42873 0.53700 22 3PX 0.02616 0.08337 -0.21099 0.45530 -0.23074 23 3PY -0.30744 -0.09682 -0.42107 0.35718 -0.27470 24 3PZ 0.05623 0.03131 -0.13149 0.17265 0.23653 25 4XX 0.00332 0.00343 0.00473 0.01817 -0.03083 26 4YY 0.02169 -0.00617 -0.04426 -0.02130 0.04677 27 4ZZ -0.02702 0.00073 0.03848 0.01256 -0.01510 28 4XY -0.00578 -0.01085 -0.03225 0.00751 0.00207 29 4XZ -0.01474 0.00031 -0.02207 -0.00972 0.02149 30 4YZ 0.02249 -0.00020 -0.01463 -0.00961 -0.01753 31 3 C 1S -0.00650 0.01646 0.00412 -0.01189 0.02432 32 2S 0.00210 -0.05665 -0.09278 0.14376 -0.20779 33 2PX 0.07075 -0.02622 0.22684 -0.24791 0.11323 34 2PY -0.12029 -0.08478 -0.09246 0.17826 -0.18734 35 2PZ -0.15629 -0.06758 0.10146 -0.02902 -0.07463 36 3S 0.14671 -0.16582 0.47907 -0.42873 0.53635 37 3PX 0.02617 -0.08332 -0.21101 0.45531 -0.22984 38 3PY 0.30744 -0.09687 0.42106 -0.35718 0.27427 39 3PZ 0.05622 -0.03129 -0.13150 0.17265 0.23682 40 4XX 0.00332 -0.00343 0.00473 0.01817 -0.03087 41 4YY 0.02169 0.00617 -0.04426 -0.02130 0.04678 42 4ZZ -0.02702 -0.00073 0.03848 0.01256 -0.01509 43 4XY 0.00578 -0.01085 0.03225 -0.00751 -0.00201 44 4XZ -0.01474 -0.00031 -0.02207 -0.00972 0.02146 45 4YZ -0.02249 -0.00020 0.01463 0.00961 0.01757 46 4 C 1S 0.00251 -0.01503 -0.00707 0.00123 0.00711 47 2S 0.25018 -0.01184 0.15977 -0.15547 0.04261 48 2PX -0.04638 -0.01899 0.00857 0.16563 0.18896 49 2PY -0.04792 0.00058 -0.09131 0.08788 -0.03702 50 2PZ 0.00579 -0.01440 0.35819 0.32803 0.23731 51 3S -0.44376 0.42926 -0.33123 0.23708 -0.07785 52 3PX 0.06007 -0.25534 0.11748 -0.07546 -0.21798 53 3PY 0.11971 0.21872 0.16128 -0.14622 0.03146 54 3PZ -0.05221 0.15580 -0.31351 -0.32954 -0.20214 55 4XX 0.03088 -0.00635 0.00647 -0.01648 0.01642 56 4YY 0.02639 -0.00027 0.01138 -0.01045 0.00096 57 4ZZ -0.00541 -0.00249 -0.00080 -0.00440 0.00148 58 4XY -0.01190 0.00195 0.02995 0.03257 -0.04226 59 4XZ -0.02602 0.00767 -0.00214 0.03197 -0.01967 60 4YZ 0.00141 0.00046 0.01645 0.00828 0.04365 61 5 H 1S 0.13871 0.02515 -0.03389 -0.20367 0.26477 62 2S 0.00815 -0.18044 0.04556 -0.01305 -0.11773 63 6 H 1S 0.13870 -0.02515 -0.03389 -0.20366 0.26451 64 2S 0.00815 0.18044 0.04558 -0.01305 -0.11805 65 7 C 1S -0.00123 0.02892 -0.00153 -0.00659 -0.01865 66 2S -0.06114 -0.10599 0.05507 0.00137 0.17376 67 2PX 0.11822 -0.00894 0.03970 -0.32172 -0.11719 68 2PY -0.07819 0.23209 -0.25290 0.13545 0.26519 69 2PZ -0.09884 -0.05478 -0.02190 -0.02851 0.20441 70 3S 0.02829 -0.15541 -0.06647 0.18001 -0.41717 71 3PX -0.26449 0.29762 -0.11392 0.46562 0.02056 72 3PY 0.00975 -0.05794 0.45240 -0.21085 -0.29731 73 3PZ 0.26651 -0.04636 -0.03201 0.09005 -0.27949 74 4XX -0.01741 -0.00411 -0.00917 0.00917 -0.00356 75 4YY 0.00719 0.01616 0.06031 -0.02087 -0.00123 76 4ZZ -0.00437 -0.00574 -0.03633 0.00120 -0.00224 77 4XY -0.02691 0.01646 -0.00670 0.04953 -0.02219 78 4XZ 0.00743 -0.01006 -0.04507 0.02925 -0.00925 79 4YZ -0.01377 -0.00815 -0.00125 0.03003 -0.01185 80 8 H 1S 0.12427 0.03043 -0.09404 -0.09976 -0.04257 81 2S 0.14486 -0.03773 -0.02075 0.08255 -0.01094 82 9 C 1S -0.00123 -0.02892 -0.00154 -0.00659 -0.01863 83 2S -0.06114 0.10599 0.05508 0.00136 0.17370 84 2PX 0.11822 0.00893 0.03971 -0.32171 -0.11819 85 2PY 0.07819 0.23206 0.25293 -0.13546 -0.26572 86 2PZ -0.09884 0.05479 -0.02190 -0.02851 0.20447 87 3S 0.02830 0.15542 -0.06647 0.18002 -0.41627 88 3PX -0.26449 -0.29760 -0.11394 0.46560 0.02334 89 3PY -0.00974 -0.05788 -0.45241 0.21085 0.29852 90 3PZ 0.26650 0.04636 -0.03201 0.09006 -0.27931 91 4XX -0.01741 0.00411 -0.00917 0.00917 -0.00361 92 4YY 0.00719 -0.01617 0.06031 -0.02087 -0.00117 93 4ZZ -0.00437 0.00574 -0.03633 0.00120 -0.00227 94 4XY 0.02691 0.01646 0.00670 -0.04953 0.02217 95 4XZ 0.00743 0.01007 -0.04507 0.02925 -0.00919 96 4YZ 0.01378 -0.00815 0.00125 -0.03003 0.01183 97 10 H 1S 0.12427 -0.03042 -0.09405 -0.09976 -0.04254 98 2S 0.14486 0.03773 -0.02075 0.08255 -0.01054 99 11 H 1S 0.05226 0.02803 -0.12952 -0.13080 0.27314 100 2S 0.00726 -0.09923 0.23931 -0.00977 -0.07329 101 12 H 1S 0.05226 -0.02802 -0.12952 -0.13080 0.27310 102 2S 0.00726 0.09921 0.23933 -0.00977 -0.07318 103 13 C 1S 0.00826 -0.00624 -0.00350 0.00114 -0.00619 104 2S 0.02073 0.02024 0.10307 -0.02396 0.07302 105 2PX 0.04489 0.05213 0.03601 0.09341 -0.05490 106 2PY 0.28557 0.06170 0.08730 0.07846 -0.16335 107 2PZ 0.03593 -0.10473 -0.33377 0.01872 -0.21062 108 3S 0.01373 -0.02801 -0.09604 0.05701 -0.41457 109 3PX -0.03173 0.11731 -0.02667 -0.13268 0.08300 110 3PY -0.44021 -0.02398 -0.18145 -0.01659 0.25216 111 3PZ -0.02731 -0.10455 0.45382 -0.09436 0.25260 112 4XX -0.01221 0.01229 -0.03433 -0.02178 0.01194 113 4YY 0.05212 -0.00633 0.03791 0.00530 -0.01437 114 4ZZ -0.02431 -0.01221 0.01199 0.01212 -0.00970 115 4XY -0.00524 0.00235 -0.01746 -0.02177 0.00669 116 4XZ 0.02144 -0.00495 0.02299 0.02304 -0.01219 117 4YZ -0.02844 -0.00083 0.00746 0.01813 -0.05309 118 14 H 1S -0.04384 0.05571 -0.19529 -0.10943 0.11283 119 2S 0.06303 0.19489 0.05497 0.13516 0.00450 120 15 H 1S 0.07135 -0.01543 0.01354 0.04121 0.05476 121 2S -0.05142 -0.01597 -0.04874 -0.01257 0.01859 122 16 C 1S 0.00826 0.00624 -0.00350 0.00114 -0.00621 123 2S 0.02073 -0.02025 0.10307 -0.02396 0.07310 124 2PX 0.04489 -0.05213 0.03601 0.09341 -0.05486 125 2PY -0.28557 0.06170 -0.08730 -0.07847 0.16332 126 2PZ 0.03593 0.10477 -0.33375 0.01871 -0.21054 127 3S 0.01373 0.02803 -0.09604 0.05701 -0.41468 128 3PX -0.03173 -0.11731 -0.02669 -0.13268 0.08262 129 3PY 0.44021 -0.02399 0.18146 0.01660 -0.25206 130 3PZ -0.02732 0.10449 0.45383 -0.09434 0.25213 131 4XX -0.01221 -0.01229 -0.03433 -0.02178 0.01197 132 4YY 0.05212 0.00632 0.03791 0.00530 -0.01437 133 4ZZ -0.02431 0.01221 0.01199 0.01212 -0.00974 134 4XY 0.00524 0.00234 0.01746 0.02177 -0.00668 135 4XZ 0.02144 0.00494 0.02299 0.02304 -0.01217 136 4YZ 0.02844 -0.00083 -0.00746 -0.01813 0.05309 137 17 H 1S -0.04384 -0.05569 -0.19530 -0.10943 0.11276 138 2S 0.06304 -0.19489 0.05495 0.13516 0.00425 139 18 H 1S 0.07135 0.01543 0.01354 0.04121 0.05491 140 2S -0.05143 0.01597 -0.04874 -0.01258 0.01891 141 19 O 1S -0.00634 0.00757 -0.00010 0.00099 0.01185 142 2S -0.09628 -0.10962 0.01827 -0.13012 -0.06107 143 2PX 0.03429 0.01163 -0.00695 -0.08245 -0.02232 144 2PY -0.09167 -0.23165 0.12352 -0.15268 -0.10401 145 2PZ -0.12591 -0.04967 0.01025 -0.05656 0.06153 146 3S 0.55201 0.48981 -0.15822 0.52455 0.16424 147 3PX -0.06804 -0.23017 -0.04164 0.05174 0.04451 148 3PY 0.27928 0.10730 0.01125 0.13407 0.01073 149 3PZ -0.00942 0.20489 0.02902 -0.03857 0.00528 150 4XX -0.05845 -0.01874 -0.00333 -0.02008 0.03055 151 4YY 0.03855 0.00757 -0.00240 -0.01088 -0.01099 152 4ZZ -0.04821 -0.01883 0.00002 -0.04133 -0.01497 153 4XY -0.02531 -0.05625 -0.00403 0.00681 -0.00348 154 4XZ -0.00597 -0.03313 0.00955 -0.03707 -0.02764 155 4YZ 0.02686 0.05480 -0.00305 0.00347 0.00523 156 20 O 1S -0.00634 -0.00757 -0.00010 0.00099 0.01187 157 2S -0.09628 0.10962 0.01828 -0.13012 -0.06114 158 2PX 0.03429 -0.01163 -0.00695 -0.08245 -0.02220 159 2PY 0.09167 -0.23163 -0.12354 0.15268 0.10371 160 2PZ -0.12591 0.04967 0.01026 -0.05656 0.06146 161 3S 0.55201 -0.48978 -0.15829 0.52458 0.16326 162 3PX -0.06805 0.23017 -0.04162 0.05174 0.04418 163 3PY -0.27928 0.10730 -0.01123 -0.13408 -0.01059 164 3PZ -0.00942 -0.20489 0.02900 -0.03857 0.00558 165 4XX -0.05845 0.01873 -0.00333 -0.02008 0.03043 166 4YY 0.03855 -0.00757 -0.00240 -0.01088 -0.01098 167 4ZZ -0.04821 0.01883 0.00002 -0.04133 -0.01498 168 4XY 0.02531 -0.05625 0.00402 -0.00681 0.00351 169 4XZ -0.00597 0.03313 0.00956 -0.03707 -0.02752 170 4YZ -0.02686 0.05480 0.00306 -0.00347 -0.00526 171 21 C 1S -0.01330 0.00000 0.00823 -0.02082 -0.01824 172 2S 0.31279 0.00001 -0.06101 0.15871 0.10926 173 2PX 0.33910 0.00001 -0.06866 0.13996 0.15246 174 2PY 0.00000 -0.90647 -0.00006 0.00001 -0.00005 175 2PZ -0.48132 -0.00001 0.13429 -0.22079 -0.02551 176 3S -0.68206 -0.00001 0.01195 -0.19532 -0.06262 177 3PX -0.93454 -0.00001 0.15449 -0.21164 -0.17282 178 3PY 0.00000 1.56833 0.00009 -0.00002 0.00000 179 3PZ 1.24885 0.00002 -0.20508 0.51815 -0.05849 180 4XX 0.03410 0.00000 -0.01681 0.01885 -0.03225 181 4YY -0.05158 0.00000 0.02049 -0.02054 0.00469 182 4ZZ -0.01133 0.00000 0.00648 -0.02593 0.00831 183 4XY 0.00000 0.05827 0.00000 0.00000 0.00003 184 4XZ -0.02515 0.00000 -0.00749 0.01498 0.00871 185 4YZ 0.00000 -0.05602 0.00000 0.00000 -0.00001 186 22 H 1S -0.20129 -0.00001 0.05581 -0.13452 0.02503 187 2S -0.30935 0.00000 0.01255 -0.18340 0.03658 188 23 H 1S -0.03579 0.00000 -0.02366 0.03722 -0.11822 189 2S -0.17452 -0.00001 0.10332 -0.02482 0.03574 76 77 78 79 80 V V V V V Eigenvalues -- 0.59598 0.61127 0.62251 0.63524 0.64067 1 1 C 1S -0.02261 -0.00194 -0.00978 0.00474 0.03030 2 2S 0.03444 0.01528 0.11459 0.05746 -0.00349 3 2PX -0.01035 -0.16700 -0.33064 0.00344 0.15430 4 2PY -0.22112 0.01857 0.09666 0.18831 -0.15431 5 2PZ 0.08794 -0.34517 -0.20243 0.20910 -0.17634 6 3S -0.10034 0.21194 -0.37655 -0.16980 0.24953 7 3PX 0.32736 0.08932 0.60721 -0.14772 -0.24711 8 3PY 0.22740 -0.24419 -0.11135 0.00335 0.22061 9 3PZ -0.15662 0.40983 0.17657 -0.11502 0.37686 10 4XX 0.00577 0.01685 0.03437 -0.00198 0.06870 11 4YY -0.06263 0.00674 0.00756 0.04641 0.00453 12 4ZZ 0.02137 -0.01396 -0.03898 -0.02119 -0.03210 13 4XY 0.00455 -0.00201 0.02639 -0.00876 0.00767 14 4XZ 0.03154 0.00524 0.05728 0.00426 -0.02175 15 4YZ -0.00606 -0.00951 0.01435 0.00540 0.00288 16 2 C 1S -0.00857 0.00740 0.01701 0.01751 -0.03032 17 2S 0.07006 0.04006 -0.16988 -0.21727 0.23066 18 2PX -0.33587 -0.20409 -0.18628 0.16055 0.20517 19 2PY -0.08037 -0.04980 0.12029 0.20485 -0.09861 20 2PZ 0.07309 -0.37730 -0.13884 -0.14244 0.00481 21 3S -0.33305 -0.27438 0.68945 0.96410 -0.80443 22 3PX 0.45834 0.36933 0.32346 -0.43886 -0.48923 23 3PY 0.22418 0.31076 -0.41337 -0.66222 0.17215 24 3PZ 0.14638 0.28186 0.10554 0.58267 -0.01615 25 4XX -0.01752 0.00269 -0.01518 -0.00663 -0.04166 26 4YY 0.00732 0.00565 -0.01982 -0.01401 0.02586 27 4ZZ 0.00519 -0.00501 0.04405 0.03178 0.00123 28 4XY -0.02808 0.01027 0.00257 -0.00497 -0.01794 29 4XZ -0.01316 -0.00025 -0.03583 -0.01473 -0.00589 30 4YZ -0.02400 0.02109 0.00456 -0.04388 0.00217 31 3 C 1S 0.00862 -0.00740 0.01701 -0.01750 -0.03032 32 2S -0.07047 -0.04006 -0.16988 0.21725 0.23067 33 2PX 0.33611 0.20408 -0.18629 -0.16057 0.20517 34 2PY -0.08074 -0.04980 -0.12029 0.20484 0.09862 35 2PZ -0.07323 0.37730 -0.13884 0.14243 0.00482 36 3S 0.33413 0.27438 0.68945 -0.96403 -0.80448 37 3PX -0.45882 -0.36932 0.32346 0.43889 -0.48922 38 3PY 0.22473 0.31076 0.41337 -0.66220 -0.17219 39 3PZ -0.14592 -0.28186 0.10555 -0.58265 -0.01619 40 4XX 0.01746 -0.00269 -0.01518 0.00664 -0.04166 41 4YY -0.00723 -0.00565 -0.01982 0.01401 0.02586 42 4ZZ -0.00521 0.00501 0.04405 -0.03178 0.00122 43 4XY -0.02809 0.01027 -0.00257 -0.00497 0.01794 44 4XZ 0.01320 0.00025 -0.03583 0.01473 -0.00589 45 4YZ -0.02397 0.02109 -0.00455 -0.04388 -0.00217 46 4 C 1S 0.02262 0.00194 -0.00978 -0.00474 0.03030 47 2S -0.03435 -0.01529 0.11459 -0.05745 -0.00350 48 2PX 0.01071 0.16700 -0.33062 -0.00345 0.15430 49 2PY -0.22119 0.01857 -0.09667 0.18830 0.15431 50 2PZ -0.08748 0.34518 -0.20242 -0.20910 -0.17636 51 3S 0.10019 -0.21194 -0.37655 0.16977 0.24953 52 3PX -0.32778 -0.08932 0.60717 0.14775 -0.24710 53 3PY 0.22747 -0.24420 0.11135 0.00336 -0.22061 54 3PZ 0.15624 -0.40984 0.17657 0.11500 0.37688 55 4XX -0.00573 -0.01685 0.03437 0.00198 0.06870 56 4YY 0.06263 -0.00674 0.00756 -0.04641 0.00453 57 4ZZ -0.02136 0.01396 -0.03898 0.02119 -0.03209 58 4XY 0.00447 -0.00201 -0.02639 -0.00876 -0.00768 59 4XZ -0.03158 -0.00524 0.05729 -0.00426 -0.02175 60 4YZ -0.00598 -0.00950 -0.01435 0.00541 -0.00288 61 5 H 1S -0.13069 0.00690 -0.06509 0.06923 0.24725 62 2S -0.16008 0.07590 -0.12401 0.10398 -0.03355 63 6 H 1S 0.13122 -0.00690 -0.06509 -0.06924 0.24725 64 2S 0.15985 -0.07591 -0.12400 -0.10398 -0.03356 65 7 C 1S 0.00974 0.01768 -0.00175 -0.00889 0.01290 66 2S -0.03428 -0.36279 0.10933 0.09842 0.09541 67 2PX -0.50768 0.13298 -0.16000 -0.02116 -0.46547 68 2PY 0.26967 0.35348 0.12094 0.15913 -0.13656 69 2PZ 0.02837 -0.01148 0.07305 0.11123 0.00687 70 3S 0.45210 1.65447 -0.36932 -0.31443 -0.35446 71 3PX 1.40543 -0.43534 0.39095 0.27569 0.81218 72 3PY -0.61164 -1.09642 -0.25588 -0.41432 0.11109 73 3PZ 0.09619 0.37826 -0.03682 -0.21508 -0.05113 74 4XX -0.02729 0.00540 -0.02396 -0.02738 -0.01481 75 4YY 0.02687 0.03006 -0.01316 0.01759 0.02917 76 4ZZ -0.01353 -0.01997 0.01938 -0.00870 -0.00855 77 4XY 0.01024 -0.00369 0.02636 0.00718 0.03187 78 4XZ 0.03285 0.02664 0.00491 -0.03049 -0.01597 79 4YZ 0.00603 0.00917 -0.01559 -0.00001 -0.02572 80 8 H 1S 0.01193 0.11437 0.14027 0.03912 0.08828 81 2S 0.20410 0.25750 0.09247 0.13451 0.02163 82 9 C 1S -0.00978 -0.01768 -0.00175 0.00889 0.01290 83 2S 0.03463 0.36279 0.10933 -0.09842 0.09541 84 2PX 0.50745 -0.13298 -0.16001 0.02118 -0.46547 85 2PY 0.26914 0.35348 -0.12096 0.15912 0.13657 86 2PZ -0.02796 0.01147 0.07306 -0.11123 0.00686 87 3S -0.45295 -1.65446 -0.36930 0.31444 -0.35446 88 3PX -1.40539 0.43534 0.39099 -0.27572 0.81219 89 3PY -0.61104 -1.09642 0.25592 -0.41430 -0.11111 90 3PZ -0.09675 -0.37824 -0.03682 0.21509 -0.05112 91 4XX 0.02728 -0.00540 -0.02396 0.02738 -0.01481 92 4YY -0.02687 -0.03006 -0.01315 -0.01759 0.02917 93 4ZZ 0.01353 0.01997 0.01938 0.00870 -0.00855 94 4XY 0.01029 -0.00369 -0.02636 0.00718 -0.03187 95 4XZ -0.03287 -0.02664 0.00491 0.03049 -0.01596 96 4YZ 0.00605 0.00917 0.01559 -0.00001 0.02572 97 10 H 1S -0.01202 -0.11436 0.14027 -0.03912 0.08828 98 2S -0.20412 -0.25750 0.09249 -0.13451 0.02163 99 11 H 1S -0.01710 -0.02880 0.02950 -0.04055 -0.03244 100 2S 0.05528 0.07653 0.19683 -0.22419 -0.07316 101 12 H 1S 0.01764 0.02880 0.02950 0.04055 -0.03244 102 2S -0.05542 -0.07654 0.19682 0.22420 -0.07315 103 13 C 1S -0.00959 0.01750 -0.01425 0.02938 0.00962 104 2S 0.04139 -0.16453 0.10701 -0.36410 -0.03508 105 2PX 0.01616 -0.03367 0.15736 -0.02630 -0.05506 106 2PY 0.01685 -0.20692 -0.01000 -0.35763 0.23065 107 2PZ 0.03915 -0.08827 -0.37640 0.43963 0.08168 108 3S -0.06176 0.41589 -0.02757 1.35003 0.31505 109 3PX -0.18923 0.02632 -0.26573 0.07998 0.12093 110 3PY -0.04981 0.41970 -0.18604 0.91629 -0.38520 111 3PZ -0.23695 0.30163 0.70324 -1.44910 -0.07346 112 4XX 0.01898 -0.04454 -0.02873 -0.00966 -0.02939 113 4YY -0.00182 0.01975 0.03810 0.02875 0.03380 114 4ZZ -0.02137 0.01755 0.00032 -0.01421 0.01339 115 4XY -0.00332 0.00094 -0.01065 -0.00027 0.01553 116 4XZ 0.00790 -0.00371 0.01072 -0.01206 -0.01601 117 4YZ 0.00209 0.00932 -0.01998 0.00867 0.00824 118 14 H 1S -0.03334 -0.03754 -0.18736 0.18266 -0.00424 119 2S -0.12721 0.03489 -0.17226 0.29731 -0.06769 120 15 H 1S 0.07466 0.03030 -0.09934 0.07706 -0.07871 121 2S 0.15832 0.09304 -0.16984 0.31946 -0.01044 122 16 C 1S 0.00958 -0.01750 -0.01425 -0.02938 0.00962 123 2S -0.04124 0.16453 0.10700 0.36410 -0.03506 124 2PX -0.01626 0.03367 0.15736 0.02631 -0.05506 125 2PY 0.01718 -0.20691 0.01000 -0.35762 -0.23068 126 2PZ -0.03958 0.08827 -0.37639 -0.43964 0.08166 127 3S 0.06094 -0.41589 -0.02754 -1.35005 0.31496 128 3PX 0.18940 -0.02632 -0.26572 -0.07998 0.12093 129 3PY -0.05031 0.41969 0.18603 0.91630 0.38527 130 3PZ 0.23748 -0.30164 0.70318 1.44911 -0.07340 131 4XX -0.01895 0.04454 -0.02873 0.00966 -0.02939 132 4YY 0.00179 -0.01975 0.03810 -0.02875 0.03380 133 4ZZ 0.02135 -0.01755 0.00032 0.01421 0.01339 134 4XY -0.00333 0.00094 0.01065 -0.00027 -0.01553 135 4XZ -0.00792 0.00371 0.01072 0.01206 -0.01601 136 4YZ 0.00219 0.00932 0.01998 0.00867 -0.00824 137 17 H 1S 0.03356 0.03754 -0.18735 -0.18266 -0.00425 138 2S 0.12721 -0.03488 -0.17224 -0.29731 -0.06771 139 18 H 1S -0.07456 -0.03029 -0.09933 -0.07706 -0.07872 140 2S -0.15828 -0.09304 -0.16983 -0.31946 -0.01046 141 19 O 1S 0.00922 -0.00096 -0.00591 0.00311 -0.00261 142 2S -0.03706 -0.07262 0.04632 -0.01909 -0.00598 143 2PX 0.05792 -0.06495 -0.04334 0.01649 -0.10304 144 2PY 0.15461 -0.00895 -0.12031 0.02197 -0.02923 145 2PZ -0.03903 0.00790 0.00252 -0.00029 -0.00406 146 3S -0.49364 0.38578 0.15079 -0.13262 0.22189 147 3PX -0.16680 0.12357 0.12758 -0.11702 0.13935 148 3PY -0.06880 0.12839 0.03047 0.00383 0.04294 149 3PZ 0.15139 -0.04234 -0.07503 0.07258 -0.09316 150 4XX -0.06003 -0.00071 0.04544 -0.04070 0.04408 151 4YY 0.00472 -0.00604 0.00612 0.00469 -0.01184 152 4ZZ -0.00794 -0.03404 0.00418 0.01125 -0.02035 153 4XY -0.01335 0.02758 0.01589 -0.00708 0.01388 154 4XZ 0.06295 -0.01285 -0.01940 0.00817 -0.02558 155 4YZ 0.01076 -0.01419 0.00153 0.00707 -0.01255 156 20 O 1S -0.00920 0.00096 -0.00591 -0.00311 -0.00261 157 2S 0.03694 0.07262 0.04631 0.01910 -0.00598 158 2PX -0.05796 0.06495 -0.04334 -0.01648 -0.10304 159 2PY 0.15481 -0.00895 0.12030 0.02197 0.02923 160 2PZ 0.03915 -0.00790 0.00252 0.00029 -0.00405 161 3S 0.49397 -0.38578 0.15079 0.13261 0.22187 162 3PX 0.16689 -0.12357 0.12757 0.11702 0.13934 163 3PY -0.06883 0.12838 -0.03048 0.00384 -0.04293 164 3PZ -0.15139 0.04234 -0.07502 -0.07258 -0.09316 165 4XX 0.06009 0.00071 0.04544 0.04070 0.04408 166 4YY -0.00475 0.00604 0.00612 -0.00469 -0.01184 167 4ZZ 0.00791 0.03404 0.00418 -0.01125 -0.02035 168 4XY -0.01334 0.02758 -0.01589 -0.00708 -0.01388 169 4XZ -0.06300 0.01285 -0.01940 -0.00817 -0.02558 170 4YZ 0.01075 -0.01419 -0.00153 0.00707 0.01255 171 21 C 1S -0.00002 0.00000 -0.00369 0.00000 0.00084 172 2S 0.00011 0.00000 0.07295 0.00000 -0.00496 173 2PX 0.00015 0.00000 -0.03061 0.00000 -0.08361 174 2PY 0.05265 0.05720 0.00000 -0.06980 -0.00001 175 2PZ -0.00003 0.00000 -0.01148 0.00000 0.01312 176 3S -0.00006 0.00000 -0.06383 0.00000 -0.02755 177 3PX -0.00016 0.00000 0.25974 0.00000 0.51403 178 3PY 0.00188 -0.06902 -0.00001 0.22275 0.00001 179 3PZ -0.00006 0.00000 -0.13495 0.00001 -0.42050 180 4XX -0.00003 0.00000 0.00525 0.00000 -0.03484 181 4YY 0.00000 0.00000 -0.00321 0.00000 0.01230 182 4ZZ 0.00001 0.00000 0.00420 0.00000 0.02835 183 4XY -0.03363 0.01350 0.00000 -0.01740 0.00000 184 4XZ 0.00001 0.00000 0.02912 0.00000 0.03737 185 4YZ 0.01520 0.00220 0.00000 -0.00854 0.00000 186 22 H 1S 0.00002 0.00000 0.08196 0.00000 0.24727 187 2S 0.00004 0.00000 0.04504 0.00000 0.12122 188 23 H 1S -0.00012 0.00000 0.08114 0.00000 0.01918 189 2S 0.00004 0.00000 0.11042 0.00000 0.30376 81 82 83 84 85 V V V V V Eigenvalues -- 0.66716 0.67521 0.67865 0.71088 0.71142 1 1 C 1S -0.00771 -0.04426 -0.03737 0.00160 0.03403 2 2S 0.06466 -0.01729 0.25042 -0.02584 -0.06404 3 2PX -0.02581 -0.06993 -0.22595 0.12847 -0.29098 4 2PY 0.11321 -0.15880 0.04868 0.01800 0.15267 5 2PZ 0.18324 -0.25000 0.00322 0.04923 -0.46724 6 3S -0.80701 0.14133 -0.44905 0.22189 -0.11797 7 3PX 0.35068 0.06831 0.49103 -0.52670 0.50607 8 3PY -0.28478 -0.13444 -0.44731 -0.08616 0.43845 9 3PZ -0.47129 0.41735 -0.05611 -0.14625 1.14170 10 4XX -0.03440 -0.02691 -0.02246 0.00022 0.03230 11 4YY -0.00616 -0.04496 0.00434 -0.01045 0.03425 12 4ZZ 0.02812 0.00934 0.01712 0.01683 -0.03631 13 4XY 0.05765 -0.00084 0.00537 -0.01134 -0.00762 14 4XZ 0.00792 0.04668 0.03176 -0.03180 -0.00549 15 4YZ -0.04208 -0.00622 -0.00523 0.00641 -0.01083 16 2 C 1S -0.00854 -0.00605 0.02771 0.00369 -0.00442 17 2S -0.00231 -0.06394 -0.23204 0.07619 0.00576 18 2PX -0.48170 -0.25892 -0.20451 -0.12718 0.23820 19 2PY 0.18491 0.19310 0.15974 -0.06397 -0.04591 20 2PZ 0.10575 0.08625 0.16748 -0.60598 0.08014 21 3S 0.01081 0.26203 1.38567 -0.37227 0.00336 22 3PX 1.30610 0.42048 0.31158 0.38045 -0.91069 23 3PY -0.64518 -0.59699 -0.53351 0.28158 -0.01854 24 3PZ -0.23505 -0.08992 -0.44478 1.64161 0.03172 25 4XX -0.01767 -0.02796 0.00787 -0.00993 -0.01970 26 4YY 0.04887 -0.00920 -0.00597 -0.01545 -0.00054 27 4ZZ -0.04015 0.03514 0.02346 0.03183 0.01857 28 4XY -0.01674 0.00296 0.00189 -0.02113 -0.00915 29 4XZ -0.00982 0.01801 -0.00135 0.01558 -0.02381 30 4YZ 0.00230 -0.00784 0.00110 -0.00088 -0.00566 31 3 C 1S -0.00854 0.00605 -0.02771 0.00369 0.00442 32 2S -0.00231 0.06394 0.23204 0.07619 -0.00571 33 2PX -0.48168 0.25894 0.20452 -0.12703 -0.23827 34 2PY -0.18490 0.19310 0.15974 0.06398 -0.04587 35 2PZ 0.10574 -0.08626 -0.16749 -0.60593 -0.08051 36 3S 0.01082 -0.26202 -1.38567 -0.37223 -0.00357 37 3PX 1.30608 -0.42055 -0.31159 0.37989 0.91089 38 3PY 0.64517 -0.59700 -0.53350 -0.28151 -0.01868 39 3PZ -0.23505 0.08994 0.44479 1.64162 -0.03072 40 4XX -0.01767 0.02796 -0.00787 -0.00994 0.01970 41 4YY 0.04887 0.00920 0.00597 -0.01545 0.00053 42 4ZZ -0.04015 -0.03514 -0.02346 0.03184 -0.01855 43 4XY 0.01674 0.00296 0.00189 0.02114 -0.00913 44 4XZ -0.00982 -0.01801 0.00135 0.01556 0.02382 45 4YZ -0.00231 -0.00785 0.00110 0.00088 -0.00566 46 4 C 1S -0.00770 0.04427 0.03737 0.00162 -0.03403 47 2S 0.06466 0.01729 -0.25042 -0.02588 0.06403 48 2PX -0.02582 0.06993 0.22596 0.12829 0.29106 49 2PY -0.11322 -0.15879 0.04868 -0.01808 0.15268 50 2PZ 0.18325 0.25000 -0.00323 0.04895 0.46727 51 3S -0.80703 -0.14129 0.44907 0.22179 0.11812 52 3PX 0.35070 -0.06833 -0.49103 -0.52636 -0.50637 53 3PY 0.28475 -0.13446 -0.44731 0.08588 0.43845 54 3PZ -0.47131 -0.41734 0.05612 -0.14558 -1.14181 55 4XX -0.03440 0.02691 0.02246 0.00024 -0.03230 56 4YY -0.00615 0.04496 -0.00434 -0.01043 -0.03426 57 4ZZ 0.02812 -0.00934 -0.01712 0.01680 0.03632 58 4XY -0.05765 -0.00084 0.00536 0.01134 -0.00761 59 4XZ 0.00792 -0.04668 -0.03176 -0.03180 0.00546 60 4YZ 0.04208 -0.00622 -0.00523 -0.00640 -0.01083 61 5 H 1S 0.04523 -0.17045 -0.07828 0.09503 0.13937 62 2S -0.19643 0.20965 0.14700 0.17033 -0.18574 63 6 H 1S 0.04524 0.17045 0.07829 0.09512 -0.13931 64 2S -0.19645 -0.20964 -0.14700 0.17020 0.18583 65 7 C 1S 0.01392 -0.01366 -0.00950 0.01156 0.01186 66 2S -0.01915 0.08941 0.01282 -0.09641 0.11120 67 2PX -0.07042 0.01219 0.28417 -0.01641 -0.20746 68 2PY -0.23523 -0.35549 0.16377 -0.23133 -0.13730 69 2PZ -0.09971 -0.05608 0.10151 -0.05164 0.14580 70 3S 0.69418 -0.57799 0.23173 1.00537 -1.14057 71 3PX 0.00849 -0.27728 -1.04125 0.32484 1.15528 72 3PY 0.66827 1.16522 -0.48175 0.58707 0.21016 73 3PZ 0.42290 0.14741 -0.04495 0.17167 -0.72429 74 4XX 0.02429 0.04291 -0.00743 0.04059 -0.04871 75 4YY 0.02699 -0.02921 0.01660 0.01936 -0.01032 76 4ZZ -0.00255 -0.01889 0.00150 -0.02309 0.01674 77 4XY 0.00243 0.01390 -0.00907 0.03405 0.00151 78 4XZ 0.01661 -0.00623 -0.01371 0.02098 -0.01579 79 4YZ -0.02795 0.00549 0.00174 0.01372 -0.01185 80 8 H 1S 0.13599 -0.17650 0.02043 0.00560 0.14310 81 2S -0.04055 -0.01457 0.04369 -0.00399 -0.23522 82 9 C 1S 0.01392 0.01366 0.00950 0.01156 -0.01186 83 2S -0.01916 -0.08941 -0.01282 -0.09634 -0.11125 84 2PX -0.07041 -0.01217 -0.28417 -0.01653 0.20744 85 2PY 0.23521 -0.35550 0.16377 0.23141 -0.13716 86 2PZ -0.09971 0.05609 -0.10152 -0.05155 -0.14583 87 3S 0.69419 0.57797 -0.23174 1.00467 1.14114 88 3PX 0.00848 0.27726 1.04125 0.32552 -1.15509 89 3PY -0.66822 1.16525 -0.48175 -0.58719 0.20982 90 3PZ 0.42289 -0.14744 0.04495 0.17124 0.72437 91 4XX 0.02429 -0.04291 0.00743 0.04056 0.04873 92 4YY 0.02699 0.02921 -0.01660 0.01935 0.01033 93 4ZZ -0.00255 0.01889 -0.00150 -0.02308 -0.01675 94 4XY -0.00243 0.01390 -0.00907 -0.03405 0.00150 95 4XZ 0.01661 0.00623 0.01371 0.02097 0.01581 96 4YZ 0.02795 0.00548 0.00174 -0.01371 -0.01186 97 10 H 1S 0.13600 0.17649 -0.02043 0.00568 -0.14309 98 2S -0.04056 0.01457 -0.04369 -0.00414 0.23521 99 11 H 1S 0.11928 0.13084 -0.18506 -0.06901 -0.02044 100 2S 0.10956 -0.14776 -0.19156 -0.01989 -0.03170 101 12 H 1S 0.11927 -0.13084 0.18506 -0.06902 0.02040 102 2S 0.10957 0.14776 0.19156 -0.01992 0.03170 103 13 C 1S 0.01411 0.01052 -0.01214 -0.01734 -0.00633 104 2S -0.03378 -0.18470 0.05920 0.06042 0.00934 105 2PX -0.06173 0.04867 -0.03344 -0.07197 -0.04917 106 2PY 0.20597 -0.25495 0.43699 -0.22531 0.13923 107 2PZ 0.08851 0.10699 0.32714 -0.11389 0.07017 108 3S 0.17794 0.70808 -0.40583 -0.78034 -0.10778 109 3PX -0.02843 -0.08646 0.07310 0.01659 0.01620 110 3PY -0.39476 0.94636 -0.83297 0.51125 -0.29378 111 3PZ -0.11268 -0.72820 -0.62508 0.47243 -0.38696 112 4XX -0.01500 0.00296 0.01572 0.03214 0.01305 113 4YY 0.02264 0.02064 -0.04093 -0.00822 -0.01244 114 4ZZ 0.00318 -0.02966 0.01537 -0.05401 -0.01209 115 4XY -0.00123 -0.00138 -0.00014 0.02159 -0.00355 116 4XZ -0.00667 0.03359 0.00083 -0.02354 0.01525 117 4YZ -0.03077 -0.00807 -0.00359 -0.00348 -0.00228 118 14 H 1S 0.11333 0.02483 -0.06916 0.00901 0.00950 119 2S -0.00381 0.26614 -0.04292 -0.15204 0.07772 120 15 H 1S 0.04617 0.24021 -0.02361 -0.18953 0.03854 121 2S -0.04558 0.24081 -0.04312 0.04146 0.00023 122 16 C 1S 0.01411 -0.01052 0.01214 -0.01735 0.00632 123 2S -0.03378 0.18470 -0.05920 0.06042 -0.00930 124 2PX -0.06173 -0.04867 0.03344 -0.07200 0.04912 125 2PY -0.20597 -0.25494 0.43699 0.22522 0.13936 126 2PZ 0.08850 -0.10698 -0.32715 -0.11385 -0.07024 127 3S 0.17793 -0.70810 0.40583 -0.78039 0.10730 128 3PX -0.02842 0.08647 -0.07310 0.01660 -0.01618 129 3PY 0.39478 0.94635 -0.83296 -0.51108 -0.29408 130 3PZ -0.11264 0.72818 0.62510 0.47220 0.38725 131 4XX -0.01501 -0.00296 -0.01572 0.03215 -0.01303 132 4YY 0.02264 -0.02064 0.04093 -0.00823 0.01243 133 4ZZ 0.00318 0.02966 -0.01537 -0.05401 0.01206 134 4XY 0.00123 -0.00138 -0.00014 -0.02159 -0.00357 135 4XZ -0.00667 -0.03359 -0.00083 -0.02354 -0.01527 136 4YZ 0.03077 -0.00807 -0.00359 0.00348 -0.00228 137 17 H 1S 0.11333 -0.02482 0.06916 0.00902 -0.00949 138 2S -0.00381 -0.26613 0.04292 -0.15199 -0.07781 139 18 H 1S 0.04616 -0.24021 0.02361 -0.18951 -0.03866 140 2S -0.04559 -0.24080 0.04312 0.04146 -0.00021 141 19 O 1S -0.00032 -0.00949 -0.00338 -0.00099 0.01394 142 2S 0.17203 -0.01235 -0.09897 0.07928 0.00697 143 2PX 0.10912 -0.08393 -0.09231 -0.02830 0.07652 144 2PY -0.03629 -0.09766 0.00988 0.07235 0.05678 145 2PZ 0.13699 -0.14173 -0.06680 0.00094 0.08461 146 3S -0.53388 0.37183 0.50537 -0.24539 -0.66087 147 3PX -0.16987 0.15681 0.12870 -0.12001 -0.36495 148 3PY 0.04576 0.02117 0.05819 0.01801 -0.12298 149 3PZ 0.00949 0.03917 -0.05205 -0.04057 0.11265 150 4XX 0.02012 0.02816 -0.01734 -0.00215 -0.04530 151 4YY 0.05141 -0.02539 -0.02269 0.02980 0.00345 152 4ZZ 0.06023 -0.00770 -0.03404 0.02072 0.03596 153 4XY 0.01536 -0.02518 0.00366 0.00105 -0.02065 154 4XZ -0.00655 -0.00063 -0.01091 0.00532 0.01576 155 4YZ 0.00759 0.01209 -0.01946 0.00514 0.01688 156 20 O 1S -0.00032 0.00949 0.00338 -0.00098 -0.01394 157 2S 0.17203 0.01234 0.09896 0.07929 -0.00691 158 2PX 0.10913 0.08393 0.09231 -0.02826 -0.07654 159 2PY 0.03629 -0.09767 0.00989 -0.07238 0.05673 160 2PZ 0.13700 0.14173 0.06680 0.00100 -0.08461 161 3S -0.53389 -0.37181 -0.50535 -0.24580 0.66072 162 3PX -0.16988 -0.15680 -0.12870 -0.12024 0.36488 163 3PY -0.04577 0.02117 0.05819 -0.01794 -0.12299 164 3PZ 0.00949 -0.03916 0.05206 -0.04051 -0.11268 165 4XX 0.02012 -0.02816 0.01734 -0.00218 0.04530 166 4YY 0.05141 0.02539 0.02269 0.02980 -0.00343 167 4ZZ 0.06023 0.00769 0.03404 0.02074 -0.03595 168 4XY -0.01536 -0.02517 0.00366 -0.00104 -0.02065 169 4XZ -0.00655 0.00063 0.01091 0.00533 -0.01576 170 4YZ -0.00759 0.01209 -0.01946 -0.00515 0.01688 171 21 C 1S 0.01387 0.00000 0.00000 0.01751 0.00001 172 2S 0.07679 0.00000 0.00000 0.02331 0.00001 173 2PX -0.01493 0.00000 0.00000 -0.15496 -0.00005 174 2PY 0.00000 -0.16161 -0.02954 0.00001 -0.03152 175 2PZ 0.19895 0.00000 0.00000 -0.09084 -0.00003 176 3S -0.34617 0.00001 0.00001 -0.21405 -0.00007 177 3PX 0.07749 -0.00001 0.00000 0.51642 0.00017 178 3PY 0.00000 0.26550 0.05338 -0.00007 0.22439 179 3PZ -0.63155 0.00002 0.00000 0.14598 0.00004 180 4XX 0.00517 0.00000 0.00000 0.03023 0.00001 181 4YY 0.00573 0.00000 0.00000 0.01263 0.00000 182 4ZZ 0.02166 0.00000 0.00000 -0.00891 0.00000 183 4XY 0.00000 0.02148 0.01232 0.00001 -0.03130 184 4XZ 0.02252 0.00000 0.00000 0.00735 0.00000 185 4YZ 0.00000 -0.01151 0.00940 0.00000 -0.00581 186 22 H 1S 0.18881 -0.00001 0.00000 0.04695 0.00002 187 2S 0.36153 -0.00001 0.00000 -0.01375 0.00000 188 23 H 1S 0.05960 0.00000 0.00000 0.16195 0.00005 189 2S -0.01943 0.00000 0.00000 0.25193 0.00008 86 87 88 89 90 V V V V V Eigenvalues -- 0.76824 0.78468 0.80789 0.81095 0.82503 1 1 C 1S -0.00542 0.00269 0.03801 0.01197 -0.00133 2 2S -0.31357 0.06949 -0.06202 0.25960 0.18437 3 2PX 0.10624 -0.03674 -0.23713 -0.14739 -0.06661 4 2PY 0.05428 0.09495 0.47665 0.00946 0.03029 5 2PZ -0.18631 -0.03564 0.24572 -0.08081 -0.04584 6 3S 0.03754 -0.60050 0.22663 -0.38573 -0.33173 7 3PX -0.15504 0.08631 0.50932 0.11101 0.09870 8 3PY -0.24903 -0.43479 -1.12142 -0.14109 -0.07452 9 3PZ 0.23716 0.05986 -0.92505 0.03395 0.02230 10 4XX 0.01812 0.01813 -0.02544 0.03124 0.00591 11 4YY -0.04614 -0.01330 0.09637 0.02316 0.01828 12 4ZZ -0.02465 0.00203 -0.02838 -0.00266 -0.00403 13 4XY 0.05118 0.05595 0.02138 0.01271 -0.00293 14 4XZ 0.04129 -0.01266 -0.01672 -0.02517 -0.00112 15 4YZ -0.00501 -0.02286 -0.00727 0.02041 0.01960 16 2 C 1S -0.00081 0.00528 0.01039 0.00448 -0.00580 17 2S -0.10658 0.05511 0.04153 0.11900 0.06310 18 2PX -0.11615 -0.06651 -0.34253 -0.05430 -0.08218 19 2PY 0.14816 0.05156 -0.01283 -0.16786 -0.04075 20 2PZ -0.02584 0.19889 -0.18692 -0.08984 0.00656 21 3S -0.28208 0.06088 -0.13244 -0.13760 0.18913 22 3PX 0.62552 0.36109 1.44897 0.35158 0.19460 23 3PY -0.09580 -0.15573 -0.03363 0.42551 -0.07269 24 3PZ 0.11989 -0.54913 0.90516 0.48292 0.21546 25 4XX -0.07497 0.00996 0.01320 0.03676 0.03370 26 4YY 0.04045 -0.01479 0.01046 -0.01404 -0.01509 27 4ZZ 0.00486 0.02917 -0.00841 0.00040 -0.00986 28 4XY -0.00172 -0.03386 -0.03487 -0.01608 -0.00735 29 4XZ 0.02045 0.05723 -0.00615 -0.01184 0.00950 30 4YZ 0.01097 0.02088 0.02207 0.00426 -0.00338 31 3 C 1S -0.00081 0.00528 -0.01039 0.00448 -0.00580 32 2S -0.10657 0.05511 -0.04152 0.11901 0.06310 33 2PX -0.11616 -0.06650 0.34253 -0.05433 -0.08218 34 2PY -0.14815 -0.05155 -0.01281 0.16788 0.04077 35 2PZ -0.02584 0.19891 0.18691 -0.08986 0.00657 36 3S -0.28213 0.06088 0.13243 -0.13769 0.18908 37 3PX 0.62553 0.36106 -1.44894 0.35166 0.19454 38 3PY 0.09575 0.15571 -0.03368 -0.42558 0.07262 39 3PZ 0.11992 -0.54920 -0.90512 0.48300 0.21542 40 4XX -0.07497 0.00996 -0.01319 0.03676 0.03370 41 4YY 0.04045 -0.01480 -0.01046 -0.01404 -0.01509 42 4ZZ 0.00486 0.02917 0.00841 0.00040 -0.00986 43 4XY 0.00172 0.03386 -0.03487 0.01608 0.00735 44 4XZ 0.02045 0.05722 0.00615 -0.01184 0.00950 45 4YZ -0.01097 -0.02088 0.02207 -0.00426 0.00338 46 4 C 1S -0.00542 0.00269 -0.03801 0.01197 -0.00133 47 2S -0.31357 0.06949 0.06204 0.25959 0.18436 48 2PX 0.10626 -0.03672 0.23712 -0.14739 -0.06659 49 2PY -0.05429 -0.09493 0.47665 -0.00953 -0.03031 50 2PZ -0.18631 -0.03564 -0.24574 -0.08080 -0.04585 51 3S 0.03760 -0.60051 -0.22665 -0.38561 -0.33164 52 3PX -0.15514 0.08629 -0.50932 0.11093 0.09859 53 3PY 0.24909 0.43476 -1.12140 0.14126 0.07458 54 3PZ 0.23717 0.05988 0.92506 0.03393 0.02238 55 4XX 0.01812 0.01813 0.02544 0.03124 0.00591 56 4YY -0.04614 -0.01331 -0.09637 0.02317 0.01828 57 4ZZ -0.02465 0.00203 0.02838 -0.00267 -0.00403 58 4XY -0.05118 -0.05595 0.02138 -0.01271 0.00293 59 4XZ 0.04129 -0.01266 0.01672 -0.02517 -0.00112 60 4YZ 0.00501 0.02286 -0.00727 -0.02041 -0.01960 61 5 H 1S 0.11284 0.25476 0.24935 0.09514 -0.03166 62 2S 0.03770 -0.02955 -0.21310 0.01993 0.08680 63 6 H 1S 0.11284 0.25474 -0.24935 0.09515 -0.03166 64 2S 0.03775 -0.02954 0.21310 0.01998 0.08688 65 7 C 1S -0.01499 -0.01411 0.01303 -0.00868 0.00519 66 2S -0.29999 0.09701 0.05983 0.23153 0.12181 67 2PX -0.14955 0.10587 -0.14359 -0.10165 -0.01521 68 2PY -0.02730 0.05631 -0.25270 -0.06051 -0.08874 69 2PZ -0.07950 0.12789 0.01259 -0.01277 0.14237 70 3S 0.99477 -0.07930 -0.15928 0.00579 0.02672 71 3PX 0.14079 -0.24899 1.05624 0.52170 0.10458 72 3PY 0.36700 0.10156 1.56466 0.06694 0.21854 73 3PZ 0.25293 -0.29596 0.18225 0.16109 -0.42304 74 4XX 0.05352 0.01419 0.03655 0.00305 -0.01071 75 4YY -0.01886 0.03955 -0.02013 0.04827 0.03756 76 4ZZ -0.06950 -0.05990 0.00199 -0.03387 -0.00308 77 4XY -0.03403 0.03142 0.01617 -0.00191 -0.02739 78 4XZ -0.01101 0.01873 0.02258 0.01981 0.01905 79 4YZ 0.01564 0.03722 0.00248 0.07797 0.07299 80 8 H 1S -0.26444 -0.36969 0.00212 -0.17815 -0.18852 81 2S 0.08991 0.10297 -0.18003 0.39935 -0.07018 82 9 C 1S -0.01499 -0.01411 -0.01303 -0.00868 0.00519 83 2S -0.29999 0.09700 -0.05981 0.23153 0.12181 84 2PX -0.14955 0.10588 0.14358 -0.10166 -0.01521 85 2PY 0.02730 -0.05633 -0.25270 0.06053 0.08873 86 2PZ -0.07950 0.12789 -0.01260 -0.01277 0.14237 87 3S 0.99481 -0.07928 0.15928 0.00579 0.02672 88 3PX 0.14079 -0.24903 -1.05618 0.52178 0.10457 89 3PY -0.36699 -0.10149 1.56466 -0.06704 -0.21850 90 3PZ 0.25296 -0.29596 -0.18224 0.16111 -0.42306 91 4XX 0.05352 0.01419 -0.03655 0.00306 -0.01071 92 4YY -0.01886 0.03955 0.02013 0.04827 0.03756 93 4ZZ -0.06950 -0.05990 -0.00199 -0.03387 -0.00308 94 4XY 0.03403 -0.03142 0.01617 0.00191 0.02739 95 4XZ -0.01101 0.01873 -0.02258 0.01981 0.01905 96 4YZ -0.01564 -0.03722 0.00247 -0.07797 -0.07299 97 10 H 1S -0.26444 -0.36969 -0.00211 -0.17816 -0.18852 98 2S 0.08993 0.10298 0.18006 0.39935 -0.07018 99 11 H 1S 0.01459 -0.04853 -0.05522 0.01678 -0.01138 100 2S -0.10243 0.16555 -0.01960 -0.14227 0.07157 101 12 H 1S 0.01459 -0.04853 0.05522 0.01678 -0.01138 102 2S -0.10242 0.16555 0.01958 -0.14224 0.07160 103 13 C 1S -0.00304 -0.00227 -0.00138 0.01425 0.01602 104 2S -0.12957 0.05629 -0.02644 0.21347 0.02669 105 2PX 0.07937 0.06746 -0.05087 -0.14887 0.21748 106 2PY 0.04440 0.06048 0.03082 -0.06141 0.02482 107 2PZ -0.02968 0.06403 -0.04040 0.02562 0.00367 108 3S 0.43101 0.25724 0.31139 -0.77462 -0.35630 109 3PX -0.37087 -0.30364 0.23460 0.09051 -0.42071 110 3PY -0.29204 -0.21107 -0.47966 0.42641 0.17244 111 3PZ 0.26736 -0.20647 0.14281 -0.16548 -0.04996 112 4XX -0.02626 -0.00929 -0.02953 0.06041 0.04731 113 4YY 0.01144 0.02813 -0.00635 -0.00800 -0.02140 114 4ZZ 0.00721 -0.00029 0.03927 -0.00853 -0.01439 115 4XY -0.05695 -0.01669 -0.00262 -0.08798 -0.01355 116 4XZ -0.01067 -0.05033 0.03284 0.04061 -0.01276 117 4YZ -0.02376 0.03214 0.00081 0.00567 -0.00820 118 14 H 1S -0.21160 -0.00611 -0.23337 -0.06784 0.19281 119 2S -0.28739 -0.22231 0.04643 0.45338 -0.19289 120 15 H 1S -0.02367 -0.09290 0.05661 0.40679 0.16100 121 2S -0.12602 0.30724 -0.31776 -0.15879 0.21639 122 16 C 1S -0.00304 -0.00227 0.00138 0.01425 0.01602 123 2S -0.12957 0.05629 0.02645 0.21347 0.02670 124 2PX 0.07937 0.06745 0.05085 -0.14887 0.21748 125 2PY -0.04440 -0.06047 0.03083 0.06141 -0.02482 126 2PZ -0.02967 0.06403 0.04039 0.02561 0.00367 127 3S 0.43099 0.25722 -0.31144 -0.77463 -0.35633 128 3PX -0.37086 -0.30363 -0.23457 0.09051 -0.42072 129 3PY 0.29207 0.21102 -0.47970 -0.42636 -0.17245 130 3PZ 0.26735 -0.20647 -0.14281 -0.16544 -0.04993 131 4XX -0.02626 -0.00929 0.02953 0.06041 0.04731 132 4YY 0.01144 0.02813 0.00635 -0.00800 -0.02140 133 4ZZ 0.00721 -0.00029 -0.03927 -0.00853 -0.01439 134 4XY 0.05695 0.01669 -0.00261 0.08798 0.01355 135 4XZ -0.01067 -0.05033 -0.03283 0.04061 -0.01276 136 4YZ 0.02376 -0.03214 0.00081 -0.00567 0.00820 137 17 H 1S -0.21160 -0.00610 0.23335 -0.06787 0.19281 138 2S -0.28738 -0.22229 -0.04637 0.45338 -0.19288 139 18 H 1S -0.02367 -0.09290 -0.05657 0.40679 0.16100 140 2S -0.12603 0.30724 0.31773 -0.15881 0.21638 141 19 O 1S 0.01870 -0.00077 0.00104 0.00012 0.00086 142 2S -0.24331 0.10612 -0.08986 0.04084 0.05495 143 2PX 0.14928 -0.18835 -0.04017 -0.00175 0.06317 144 2PY 0.19001 -0.02722 0.00581 0.04342 0.04379 145 2PZ 0.03243 0.04746 -0.06586 -0.04445 0.06255 146 3S -0.04309 -0.20236 0.03461 0.14292 0.05470 147 3PX -0.27217 0.05465 0.00194 0.13371 -0.08802 148 3PY -0.23479 0.03992 -0.12697 0.00944 0.01950 149 3PZ -0.01927 -0.05627 0.12712 0.08836 -0.12000 150 4XX -0.08486 0.00815 -0.01807 0.03038 0.06412 151 4YY -0.08814 0.03610 -0.04532 -0.01470 -0.00777 152 4ZZ -0.03327 0.05464 -0.01618 0.02596 -0.00820 153 4XY 0.00551 0.01521 -0.02912 -0.01146 -0.06481 154 4XZ -0.00737 -0.01593 0.02477 -0.04168 -0.02494 155 4YZ 0.00388 0.01730 0.00743 0.03505 -0.00846 156 20 O 1S 0.01870 -0.00077 -0.00104 0.00012 0.00086 157 2S -0.24331 0.10612 0.08985 0.04083 0.05495 158 2PX 0.14928 -0.18835 0.04018 -0.00176 0.06317 159 2PY -0.19000 0.02722 0.00581 -0.04342 -0.04380 160 2PZ 0.03243 0.04746 0.06585 -0.04446 0.06255 161 3S -0.04308 -0.20236 -0.03459 0.14293 0.05470 162 3PX -0.27216 0.05466 -0.00193 0.13371 -0.08803 163 3PY 0.23479 -0.03993 -0.12697 -0.00943 -0.01950 164 3PZ -0.01926 -0.05628 -0.12710 0.08837 -0.12000 165 4XX -0.08486 0.00815 0.01807 0.03038 0.06412 166 4YY -0.08814 0.03610 0.04532 -0.01470 -0.00777 167 4ZZ -0.03327 0.05465 0.01618 0.02596 -0.00820 168 4XY -0.00551 -0.01521 -0.02912 0.01146 0.06481 169 4XZ -0.00737 -0.01594 -0.02477 -0.04168 -0.02494 170 4YZ -0.00388 -0.01730 0.00742 -0.03505 0.00846 171 21 C 1S -0.03417 0.03558 0.00000 -0.01197 -0.00934 172 2S -0.24060 -0.01728 0.00002 0.47395 0.44159 173 2PX -0.01499 -0.13312 0.00002 0.30021 -0.49625 174 2PY 0.00000 0.00000 -0.09108 0.00000 0.00000 175 2PZ 0.02296 -0.18365 0.00003 0.49069 -0.44426 176 3S 0.70933 -0.17676 -0.00002 -0.81038 -0.81996 177 3PX -0.04194 0.69850 -0.00005 -0.57482 1.20629 178 3PY 0.00000 0.00000 0.21987 -0.00001 0.00000 179 3PZ 0.02807 0.53095 -0.00007 -1.09015 0.90026 180 4XX -0.01963 0.11023 0.00000 0.02679 -0.14290 181 4YY 0.04113 0.00572 0.00000 0.08015 0.07707 182 4ZZ -0.06741 -0.07468 0.00000 -0.05360 0.11033 183 4XY 0.00000 0.00000 -0.00378 0.00000 0.00000 184 4XZ -0.03106 0.03788 0.00000 0.02357 -0.00340 185 4YZ 0.00000 0.00000 -0.00166 0.00000 0.00000 186 22 H 1S -0.35557 -0.09203 -0.00002 -0.34955 0.32886 187 2S 0.07117 -0.07099 0.00006 1.13008 -0.87935 188 23 H 1S -0.31095 0.61490 -0.00001 0.05407 -0.58468 189 2S -0.07524 0.04826 -0.00003 -0.39188 1.70324 91 92 93 94 95 V V V V V Eigenvalues -- 0.83158 0.84535 0.84827 0.85255 0.86461 1 1 C 1S 0.01961 0.01825 0.00701 -0.00065 -0.02842 2 2S 0.04793 -0.14567 -0.17310 -0.37233 0.38832 3 2PX -0.42899 -0.35315 0.10173 -0.02398 0.40840 4 2PY 0.04543 -0.43571 0.22168 -0.15429 0.30277 5 2PZ 0.13117 0.19718 -0.13972 -0.05988 -0.22621 6 3S -0.98983 -1.20823 1.44168 0.95613 -0.96943 7 3PX 2.17431 1.38542 -1.20683 0.19866 -1.00825 8 3PY -0.23102 2.26953 -0.49147 0.65465 -0.75489 9 3PZ -0.51214 -1.01982 0.70931 -0.07158 0.56277 10 4XX -0.01202 0.01981 -0.01105 -0.05589 0.00273 11 4YY 0.00878 -0.09355 0.03885 -0.01317 0.01621 12 4ZZ -0.00378 0.01069 -0.00589 0.01477 0.02432 13 4XY 0.01141 0.00208 0.01119 -0.00636 -0.07525 14 4XZ -0.00307 -0.01595 -0.01201 0.00621 0.04429 15 4YZ -0.00957 0.00242 -0.00231 0.00516 0.04969 16 2 C 1S 0.00205 -0.00834 0.02251 -0.01139 0.01317 17 2S -0.03452 -0.06493 -0.07068 -0.12373 -0.09842 18 2PX -0.01374 0.05316 0.05581 0.10851 -0.00895 19 2PY 0.10928 0.17871 -0.31663 0.24644 -0.17502 20 2PZ 0.44488 -0.25812 -0.01781 -0.08903 0.01107 21 3S 0.67090 0.95509 -0.60314 0.17456 -0.14090 22 3PX 0.39534 -0.42135 -0.83062 -0.50539 0.11007 23 3PY -0.70162 -1.04771 1.35586 -0.70996 0.77345 24 3PZ -2.47893 1.08484 0.27820 0.22599 0.03642 25 4XX 0.03399 -0.00082 -0.03587 -0.00381 -0.01840 26 4YY 0.01675 0.00298 0.02848 0.02966 0.02786 27 4ZZ -0.03581 0.00318 -0.00152 -0.04862 -0.02592 28 4XY -0.02050 -0.01980 0.01351 0.03311 0.00808 29 4XZ -0.01962 -0.01075 0.02142 -0.00554 -0.00054 30 4YZ 0.02527 0.02138 -0.00169 -0.02289 -0.01020 31 3 C 1S -0.00205 0.00834 -0.02251 -0.01139 0.01317 32 2S 0.03453 0.06494 0.07067 -0.12373 -0.09840 33 2PX 0.01374 -0.05317 -0.05580 0.10851 -0.00895 34 2PY 0.10927 0.17874 -0.31664 -0.24640 0.17499 35 2PZ -0.44488 0.25813 0.01781 -0.08900 0.01107 36 3S -0.67090 -0.95511 0.60316 0.17444 -0.14093 37 3PX -0.39536 0.42138 0.83060 -0.50544 0.11009 38 3PY -0.70157 -1.04779 1.35587 0.70976 -0.77338 39 3PZ 2.47896 -1.08483 -0.27822 0.22589 0.03643 40 4XX -0.03399 0.00082 0.03587 -0.00382 -0.01840 41 4YY -0.01675 -0.00298 -0.02848 0.02966 0.02785 42 4ZZ 0.03581 -0.00317 0.00152 -0.04862 -0.02591 43 4XY -0.02050 -0.01980 0.01350 -0.03311 -0.00808 44 4XZ 0.01962 0.01075 -0.02142 -0.00553 -0.00054 45 4YZ 0.02527 0.02138 -0.00169 0.02289 0.01019 46 4 C 1S -0.01961 -0.01825 -0.00701 -0.00065 -0.02842 47 2S -0.04792 0.14570 0.17308 -0.37233 0.38832 48 2PX 0.42899 0.35316 -0.10175 -0.02393 0.40841 49 2PY 0.04542 -0.43572 0.22169 0.15422 -0.30277 50 2PZ -0.13116 -0.19715 0.13971 -0.05992 -0.22619 51 3S 0.98983 1.20817 -1.44162 0.95638 -0.96946 52 3PX -2.17433 -1.38544 1.20685 0.19841 -1.00824 53 3PY -0.23101 2.26960 -0.49153 -0.65438 0.75492 54 3PZ 0.51213 1.01975 -0.70930 -0.07138 0.56272 55 4XX 0.01202 -0.01980 0.01105 -0.05590 0.00272 56 4YY -0.00878 0.09355 -0.03885 -0.01315 0.01620 57 4ZZ 0.00378 -0.01069 0.00589 0.01477 0.02432 58 4XY 0.01141 0.00208 0.01119 0.00636 0.07525 59 4XZ 0.00307 0.01595 0.01201 0.00621 0.04429 60 4YZ -0.00957 0.00242 -0.00231 -0.00516 -0.04969 61 5 H 1S 0.18786 0.22373 -0.00853 -0.12225 -0.37395 62 2S -0.90606 -1.59161 0.58256 -0.41735 1.46875 63 6 H 1S -0.18786 -0.22373 0.00853 -0.12228 -0.37395 64 2S 0.90607 1.59165 -0.58260 -0.41713 1.46875 65 7 C 1S -0.01632 0.00065 -0.02093 -0.01319 -0.00671 66 2S 0.14798 -0.10047 0.23414 0.14188 0.06055 67 2PX 0.10365 0.00019 -0.02277 0.00154 -0.02373 68 2PY 0.13452 -0.12154 0.11046 0.10063 0.03549 69 2PZ -0.06792 0.13273 -0.21774 -0.23707 -0.14448 70 3S -0.55304 -0.14872 0.03942 -0.61018 -0.02771 71 3PX -0.91142 0.26050 0.09619 -0.19677 0.03723 72 3PY -0.64322 0.51589 -0.86645 -0.15638 -0.07599 73 3PZ 0.33381 -0.77127 0.82650 0.24292 0.45948 74 4XX -0.02070 -0.01794 0.06125 -0.01481 0.01394 75 4YY 0.01579 -0.01356 0.02417 0.02513 0.01476 76 4ZZ 0.00059 -0.00470 -0.05308 -0.02202 -0.02152 77 4XY -0.01162 0.00531 -0.01026 -0.04692 -0.02496 78 4XZ -0.01280 -0.00198 -0.00167 0.03318 0.01169 79 4YZ -0.00303 -0.00193 0.01429 0.02823 0.01068 80 8 H 1S -0.09477 0.10006 -0.29302 -0.21911 -0.11289 81 2S 0.37229 -0.54483 0.98646 0.47059 0.41647 82 9 C 1S 0.01632 -0.00065 0.02093 -0.01319 -0.00671 83 2S -0.14798 0.10044 -0.23411 0.14191 0.06055 84 2PX -0.10365 -0.00018 0.02277 0.00154 -0.02373 85 2PY 0.13453 -0.12153 0.11045 -0.10065 -0.03549 86 2PZ 0.06792 -0.13270 0.21772 -0.23709 -0.14449 87 3S 0.55305 0.14881 -0.03949 -0.61019 -0.02773 88 3PX 0.91141 -0.26050 -0.09619 -0.19679 0.03723 89 3PY -0.64324 0.51588 -0.86644 0.15650 0.07600 90 3PZ -0.33381 0.77124 -0.82646 0.24300 0.45949 91 4XX 0.02070 0.01794 -0.06125 -0.01481 0.01393 92 4YY -0.01579 0.01356 -0.02416 0.02513 0.01476 93 4ZZ -0.00059 0.00470 0.05308 -0.02202 -0.02152 94 4XY -0.01162 0.00531 -0.01026 0.04692 0.02496 95 4XZ 0.01280 0.00197 0.00167 0.03318 0.01169 96 4YZ -0.00303 -0.00192 0.01429 -0.02823 -0.01069 97 10 H 1S 0.09478 -0.10002 0.29300 -0.21914 -0.11289 98 2S -0.37231 0.54475 -0.98639 0.47069 0.41649 99 11 H 1S -0.03773 0.05341 -0.18463 -0.02835 0.18558 100 2S -0.19720 -0.43613 0.79590 0.28696 -0.62505 101 12 H 1S 0.03773 -0.05340 0.18463 -0.02837 0.18560 102 2S 0.19720 0.43610 -0.79590 0.28707 -0.62513 103 13 C 1S 0.00153 0.01388 -0.01614 0.00603 0.01254 104 2S 0.02843 -0.09854 0.06779 -0.29109 -0.13012 105 2PX 0.12664 0.41775 0.55673 -0.32193 0.18197 106 2PY -0.33384 0.13664 0.02184 0.07269 0.10158 107 2PZ -0.23423 0.04857 0.14634 -0.07571 -0.12675 108 3S -0.18579 0.66737 -0.35384 0.37378 0.39188 109 3PX -0.43238 -1.23459 -1.81106 0.64551 -0.39313 110 3PY 1.77304 -0.66872 -0.30185 -0.24333 -0.12705 111 3PZ 1.42930 -0.60944 -0.33690 0.45959 0.15036 112 4XX 0.00179 -0.00373 -0.01092 -0.01338 0.00591 113 4YY 0.03144 -0.01586 0.00070 -0.03233 -0.01566 114 4ZZ -0.03027 0.03729 -0.00772 0.00185 0.01090 115 4XY 0.00637 0.01347 0.01069 -0.04337 0.01911 116 4XZ -0.02628 -0.03377 -0.01089 0.05964 -0.01764 117 4YZ -0.01124 0.00041 0.01369 -0.08288 -0.04899 118 14 H 1S 0.04579 0.18306 0.03136 -0.14312 0.15167 119 2S -0.29094 -0.86874 -0.80385 0.25520 -0.49379 120 15 H 1S -0.11619 -0.10043 -0.17316 0.26793 0.05822 121 2S 0.25373 0.62315 1.05279 -0.93404 0.03481 122 16 C 1S -0.00153 -0.01388 0.01614 0.00603 0.01255 123 2S -0.02843 0.09857 -0.06781 -0.29108 -0.13013 124 2PX -0.12664 -0.41771 -0.55677 -0.32193 0.18198 125 2PY -0.33383 0.13665 0.02184 -0.07268 -0.10159 126 2PZ 0.23424 -0.04857 -0.14635 -0.07571 -0.12675 127 3S 0.18577 -0.66742 0.35386 0.37370 0.39190 128 3PX 0.43239 1.23453 1.81112 0.64550 -0.39313 129 3PY 1.77300 -0.66874 -0.30185 0.24330 0.12706 130 3PZ -1.42934 0.60941 0.33694 0.45962 0.15037 131 4XX -0.00179 0.00373 0.01092 -0.01338 0.00591 132 4YY -0.03144 0.01586 -0.00070 -0.03233 -0.01566 133 4ZZ 0.03027 -0.03729 0.00772 0.00185 0.01090 134 4XY 0.00637 0.01346 0.01070 0.04338 -0.01911 135 4XZ 0.02628 0.03377 0.01090 0.05964 -0.01765 136 4YZ -0.01124 0.00040 0.01370 0.08288 0.04899 137 17 H 1S -0.04578 -0.18303 -0.03138 -0.14313 0.15168 138 2S 0.29094 0.86872 0.80390 0.25523 -0.49381 139 18 H 1S 0.11619 0.10040 0.17319 0.26793 0.05822 140 2S -0.25372 -0.62305 -1.05287 -0.93403 0.03481 141 19 O 1S -0.00002 0.00393 -0.00838 0.00374 0.00482 142 2S -0.05858 0.01929 -0.01435 0.14645 0.05327 143 2PX -0.02897 0.01898 -0.05676 -0.12602 -0.05977 144 2PY 0.08761 -0.04845 -0.04708 0.07683 0.02729 145 2PZ -0.02080 0.01349 -0.12406 0.10912 0.09653 146 3S 0.25459 -0.21275 0.09286 -0.26240 -0.19508 147 3PX 0.06848 -0.11681 0.14765 0.07079 0.03294 148 3PY -0.03042 0.00018 0.14313 -0.10197 -0.05901 149 3PZ -0.03679 -0.02216 0.17699 -0.15025 -0.09146 150 4XX -0.01475 0.01145 -0.00999 0.04523 0.01265 151 4YY -0.00091 -0.00545 -0.01256 0.03737 0.02017 152 4ZZ -0.03348 0.01903 -0.00331 0.04901 0.02182 153 4XY -0.00011 -0.00239 0.01946 -0.03540 0.00194 154 4XZ 0.00787 -0.00220 0.03201 -0.01145 0.00067 155 4YZ -0.01223 0.00209 0.01516 0.00456 0.00811 156 20 O 1S 0.00002 -0.00394 0.00838 0.00373 0.00482 157 2S 0.05859 -0.01930 0.01436 0.14645 0.05327 158 2PX 0.02896 -0.01897 0.05676 -0.12602 -0.05977 159 2PY 0.08762 -0.04844 -0.04708 -0.07684 -0.02729 160 2PZ 0.02080 -0.01350 0.12406 0.10911 0.09653 161 3S -0.25459 0.21277 -0.09288 -0.26238 -0.19508 162 3PX -0.06847 0.11681 -0.14765 0.07080 0.03294 163 3PY -0.03043 0.00016 0.14313 0.10196 0.05901 164 3PZ 0.03679 0.02218 -0.17700 -0.15024 -0.09146 165 4XX 0.01475 -0.01146 0.00999 0.04522 0.01265 166 4YY 0.00091 0.00544 0.01256 0.03737 0.02017 167 4ZZ 0.03348 -0.01903 0.00332 0.04901 0.02182 168 4XY -0.00011 -0.00239 0.01946 0.03540 -0.00194 169 4XZ -0.00787 0.00221 -0.03201 -0.01145 0.00067 170 4YZ -0.01223 0.00209 0.01516 -0.00456 -0.00811 171 21 C 1S 0.00000 0.00000 0.00000 0.04525 0.02301 172 2S 0.00000 -0.00002 0.00001 0.14866 -0.15168 173 2PX 0.00000 0.00001 -0.00001 -0.01827 0.20529 174 2PY 0.02733 0.01477 0.05104 0.00000 0.00000 175 2PZ 0.00000 0.00001 -0.00001 -0.20519 0.04649 176 3S 0.00000 0.00004 -0.00002 -0.25003 0.34628 177 3PX 0.00000 -0.00004 0.00002 0.28563 -0.43453 178 3PY -0.09055 -0.00376 -0.05824 0.00000 0.00000 179 3PZ 0.00001 -0.00002 0.00001 0.28273 -0.23639 180 4XX 0.00000 0.00000 0.00000 0.00338 0.03106 181 4YY 0.00000 0.00000 0.00000 0.03158 -0.00685 182 4ZZ 0.00000 0.00000 0.00000 0.05541 -0.00413 183 4XY -0.00380 0.01179 -0.00074 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.01315 0.00649 185 4YZ 0.02507 -0.00957 -0.02466 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00001 0.38374 0.12103 187 2S 0.00000 0.00002 -0.00001 -0.39266 0.12255 188 23 H 1S 0.00001 0.00000 0.00000 0.23245 0.22347 189 2S 0.00000 -0.00005 0.00003 0.21661 -0.56804 96 97 98 99 100 V V V V V Eigenvalues -- 0.86754 0.88028 0.89900 0.91604 0.92073 1 1 C 1S -0.00142 0.00009 -0.00345 0.00544 -0.00066 2 2S -0.09724 -0.05394 -0.24841 -0.13515 -0.43861 3 2PX -0.05928 0.25618 0.07065 -0.24352 -0.09654 4 2PY -0.16182 0.18801 -0.06691 -0.14977 -0.11892 5 2PZ 0.09851 -0.04500 -0.05196 0.11419 0.06424 6 3S 0.00085 0.43392 0.58999 0.59585 1.37052 7 3PX -0.04667 -1.23284 -0.00145 0.54710 -0.44183 8 3PY 0.67549 0.13812 0.38524 0.46198 0.95838 9 3PZ 0.02203 0.61845 0.04063 -0.24395 0.32753 10 4XX 0.01196 -0.02392 0.00271 0.01510 -0.00443 11 4YY -0.04539 0.03113 -0.01201 0.00833 -0.03323 12 4ZZ 0.00541 0.01235 -0.02224 -0.05565 -0.02944 13 4XY 0.03227 -0.01155 -0.00849 0.02594 0.01351 14 4XZ -0.00452 0.00680 0.04720 -0.01211 -0.01373 15 4YZ -0.02060 0.00048 0.03096 0.00925 -0.00937 16 2 C 1S 0.02952 -0.01539 -0.01321 -0.00800 -0.00130 17 2S -0.39067 0.20120 -0.00054 -0.00684 -0.03540 18 2PX -0.00823 0.03999 0.05608 0.05267 0.17704 19 2PY -0.49436 0.15515 0.21029 0.10774 0.03907 20 2PZ 0.07812 0.09012 -0.04711 -0.07719 -0.04368 21 3S 0.82576 -0.43777 -0.11508 0.12668 0.22898 22 3PX -0.38253 -1.59848 -0.15598 -0.01644 -1.72229 23 3PY 1.07446 -0.41128 -0.63337 -0.33556 0.01496 24 3PZ -0.22421 -0.29484 0.57826 0.37373 0.49193 25 4XX -0.06878 0.02132 -0.00096 0.01886 -0.02359 26 4YY 0.11073 -0.02926 0.01744 0.00069 -0.02516 27 4ZZ -0.06435 0.02015 -0.02784 -0.01916 0.05042 28 4XY 0.00317 0.01884 0.01551 -0.00709 -0.03876 29 4XZ 0.01744 0.04952 -0.00838 -0.01818 0.08195 30 4YZ -0.00882 0.00820 -0.02008 -0.00925 0.02893 31 3 C 1S -0.02952 0.01539 -0.01321 -0.00800 0.00130 32 2S 0.39067 -0.20120 -0.00056 -0.00685 0.03539 33 2PX 0.00823 -0.04000 0.05608 0.05268 -0.17704 34 2PY -0.49438 0.15515 -0.21029 -0.10775 0.03908 35 2PZ -0.07811 -0.09012 -0.04711 -0.07719 0.04367 36 3S -0.82576 0.43778 -0.11504 0.12669 -0.22898 37 3PX 0.38253 1.59849 -0.15593 -0.01644 1.72230 38 3PY 1.07451 -0.41131 0.63339 0.33557 0.01491 39 3PZ 0.22420 0.29484 0.57824 0.37372 -0.49191 40 4XX 0.06878 -0.02132 -0.00096 0.01886 0.02359 41 4YY -0.11073 0.02926 0.01744 0.00069 0.02516 42 4ZZ 0.06435 -0.02015 -0.02785 -0.01916 -0.05042 43 4XY 0.00317 0.01884 -0.01551 0.00709 -0.03876 44 4XZ -0.01744 -0.04952 -0.00838 -0.01818 -0.08195 45 4YZ -0.00882 0.00820 0.02008 0.00925 0.02893 46 4 C 1S 0.00142 -0.00009 -0.00345 0.00544 0.00066 47 2S 0.09722 0.05396 -0.24841 -0.13515 0.43860 48 2PX 0.05926 -0.25619 0.07063 -0.24352 0.09654 49 2PY -0.16180 0.18801 0.06694 0.14978 -0.11891 50 2PZ -0.09850 0.04498 -0.05196 0.11419 -0.06423 51 3S -0.00080 -0.43396 0.58990 0.59584 -1.37051 52 3PX 0.04672 1.23284 -0.00136 0.54712 0.44184 53 3PY 0.67545 0.13812 -0.38532 -0.46202 0.95837 54 3PZ -0.02206 -0.61844 0.04061 -0.24393 -0.32755 55 4XX -0.01196 0.02392 0.00271 0.01510 0.00443 56 4YY 0.04539 -0.03113 -0.01202 0.00833 0.03323 57 4ZZ -0.00541 -0.01235 -0.02224 -0.05565 0.02944 58 4XY 0.03227 -0.01155 0.00849 -0.02594 0.01351 59 4XZ 0.00452 -0.00680 0.04720 -0.01211 0.01372 60 4YZ -0.02060 0.00048 -0.03096 -0.00925 -0.00937 61 5 H 1S 0.06271 -0.09065 -0.13192 0.09991 0.20826 62 2S -0.31054 0.64830 -0.10656 -0.72409 -0.55131 63 6 H 1S -0.06270 0.09065 -0.13190 0.09992 -0.20825 64 2S 0.31048 -0.64828 -0.10663 -0.72412 0.55128 65 7 C 1S 0.00785 0.02769 -0.00374 -0.00457 0.00086 66 2S -0.18253 -0.07256 -0.55885 0.13190 0.32127 67 2PX 0.07877 0.04871 -0.07614 -0.10234 0.05681 68 2PY -0.10482 0.03886 -0.22832 0.03276 0.22350 69 2PZ 0.31617 0.57019 0.47507 -0.30491 -0.02356 70 3S 0.35705 -0.37927 1.32825 -0.45380 -1.12172 71 3PX -0.37605 -0.72493 0.09142 0.33330 -0.20763 72 3PY 0.17088 -0.30598 0.63581 -0.10966 -1.04647 73 3PZ -0.99304 -2.28321 -1.09083 0.33500 -0.98086 74 4XX -0.01340 -0.00900 -0.07629 -0.03136 0.04056 75 4YY -0.01665 -0.00334 -0.03241 0.03081 0.02836 76 4ZZ 0.01775 -0.00054 0.00420 0.00370 -0.06009 77 4XY -0.02822 0.00620 -0.04144 -0.02657 0.00444 78 4XZ -0.00506 -0.00105 0.03740 0.01394 0.00019 79 4YZ -0.03141 -0.01023 -0.02679 0.05495 0.03509 80 8 H 1S 0.15403 0.17387 0.21352 -0.22448 -0.38925 81 2S -0.88444 -1.26088 -1.26806 0.54327 0.40077 82 9 C 1S -0.00785 -0.02769 -0.00374 -0.00457 -0.00086 83 2S 0.18252 0.07259 -0.55886 0.13190 -0.32129 84 2PX -0.07877 -0.04870 -0.07615 -0.10234 -0.05681 85 2PY -0.10482 0.03885 0.22832 -0.03276 0.22350 86 2PZ -0.31616 -0.57021 0.47506 -0.30490 0.02356 87 3S -0.35704 0.37921 1.32827 -0.45379 1.12177 88 3PX 0.37604 0.72492 0.09143 0.33330 0.20764 89 3PY 0.17088 -0.30592 -0.63584 0.10967 -1.04646 90 3PZ 0.99300 2.28326 -1.09077 0.33500 0.98088 91 4XX 0.01340 0.00900 -0.07629 -0.03136 -0.04056 92 4YY 0.01665 0.00335 -0.03241 0.03081 -0.02836 93 4ZZ -0.01775 0.00054 0.00420 0.00370 0.06008 94 4XY -0.02822 0.00620 0.04144 0.02657 0.00443 95 4XZ 0.00506 0.00105 0.03739 0.01394 -0.00020 96 4YZ -0.03141 -0.01024 0.02679 -0.05495 0.03509 97 10 H 1S -0.15403 -0.17389 0.21352 -0.22448 0.38925 98 2S 0.88441 1.26095 -1.26804 0.54326 -0.40078 99 11 H 1S -0.43976 0.11322 -0.08869 -0.07567 0.03722 100 2S 1.38448 -0.52756 0.38244 0.23098 -0.12603 101 12 H 1S 0.43975 -0.11322 -0.08869 -0.07566 -0.03723 102 2S -1.38445 0.52754 0.38245 0.23098 0.12601 103 13 C 1S 0.00605 0.00286 0.01034 0.01093 0.00767 104 2S 0.01657 -0.10388 0.07682 0.06291 -0.24936 105 2PX -0.12123 0.29719 0.20608 0.45757 -0.23659 106 2PY -0.15450 -0.03539 -0.00378 -0.02229 0.14495 107 2PZ 0.04926 -0.18558 0.01068 0.03902 -0.12766 108 3S -0.12186 0.33109 -0.54008 -0.47652 0.65885 109 3PX 0.22963 -1.13286 -0.52907 -0.60845 0.06862 110 3PY 0.44985 0.05309 0.13656 0.16265 -0.72062 111 3PZ 0.07010 0.72303 0.14062 0.08349 0.00301 112 4XX 0.01077 -0.00428 0.02174 0.03276 -0.00679 113 4YY 0.01370 -0.00462 -0.00934 -0.01148 -0.02498 114 4ZZ -0.01482 0.00102 0.00112 -0.00378 0.00706 115 4XY -0.01189 -0.00275 -0.02247 0.08690 -0.03500 116 4XZ 0.03320 0.05020 -0.01705 -0.01920 0.10288 117 4YZ 0.03463 -0.01878 -0.04229 -0.02326 -0.02261 118 14 H 1S -0.08670 -0.08202 0.10477 0.37890 -0.17612 119 2S 0.35612 -0.68265 -0.30327 -0.59594 0.07871 120 15 H 1S 0.10174 0.04454 0.17234 -0.17477 0.41369 121 2S -0.11642 0.03301 0.21567 0.58409 -0.87982 122 16 C 1S -0.00606 -0.00286 0.01034 0.01093 -0.00767 123 2S -0.01657 0.10387 0.07681 0.06291 0.24934 124 2PX 0.12122 -0.29720 0.20606 0.45756 0.23660 125 2PY -0.15450 -0.03539 0.00378 0.02229 0.14494 126 2PZ -0.04926 0.18557 0.01068 0.03902 0.12765 127 3S 0.12183 -0.33106 -0.54008 -0.47651 -0.65882 128 3PX -0.22962 1.13287 -0.52901 -0.60843 -0.06865 129 3PY 0.44984 0.05307 -0.13657 -0.16265 -0.72062 130 3PZ -0.07011 -0.72303 0.14061 0.08350 -0.00299 131 4XX -0.01077 0.00428 0.02174 0.03276 0.00679 132 4YY -0.01369 0.00462 -0.00934 -0.01147 0.02497 133 4ZZ 0.01482 -0.00102 0.00112 -0.00378 -0.00706 134 4XY -0.01189 -0.00275 0.02247 -0.08690 -0.03500 135 4XZ -0.03320 -0.05020 -0.01706 -0.01920 -0.10288 136 4YZ 0.03463 -0.01878 0.04228 0.02326 -0.02261 137 17 H 1S 0.08670 0.08202 0.10477 0.37890 0.17613 138 2S -0.35611 0.68266 -0.30323 -0.59593 -0.07872 139 18 H 1S -0.10174 -0.04453 0.17234 -0.17476 -0.41367 140 2S 0.11642 -0.03304 0.21565 0.58407 0.87980 141 19 O 1S -0.00185 0.00340 -0.00124 -0.00188 0.00536 142 2S 0.04217 -0.07503 0.05195 -0.01174 0.10929 143 2PX -0.04206 -0.05487 -0.14080 -0.04531 0.00601 144 2PY -0.05450 0.05100 0.05685 0.10047 -0.00061 145 2PZ -0.05566 -0.09321 0.05711 0.03693 -0.12882 146 3S -0.00066 -0.07882 -0.01540 0.07690 -0.53260 147 3PX 0.02853 -0.14425 0.21576 0.26104 -0.23293 148 3PY 0.03915 -0.03887 0.06970 -0.12870 0.05041 149 3PZ -0.05424 -0.10343 0.05803 -0.08212 0.13413 150 4XX 0.00663 -0.03521 0.00501 0.01714 0.01325 151 4YY 0.00694 -0.01700 0.02712 -0.03275 0.05750 152 4ZZ 0.02411 -0.01538 0.01652 -0.00525 0.01611 153 4XY 0.00055 -0.01505 -0.02126 -0.00847 0.00994 154 4XZ -0.02159 0.01524 0.00026 0.00237 0.01773 155 4YZ -0.00724 -0.00105 0.02072 0.01062 0.01203 156 20 O 1S 0.00185 -0.00340 -0.00124 -0.00188 -0.00536 157 2S -0.04217 0.07503 0.05196 -0.01174 -0.10929 158 2PX 0.04206 0.05488 -0.14080 -0.04531 -0.00602 159 2PY -0.05450 0.05100 -0.05685 -0.10046 -0.00060 160 2PZ 0.05566 0.09321 0.05711 0.03693 0.12883 161 3S 0.00067 0.07883 -0.01540 0.07691 0.53261 162 3PX -0.02852 0.14424 0.21577 0.26104 0.23294 163 3PY 0.03915 -0.03887 -0.06970 0.12869 0.05039 164 3PZ 0.05425 0.10342 0.05802 -0.08213 -0.13415 165 4XX -0.00663 0.03521 0.00501 0.01714 -0.01325 166 4YY -0.00694 0.01700 0.02713 -0.03275 -0.05750 167 4ZZ -0.02411 0.01538 0.01652 -0.00525 -0.01611 168 4XY 0.00055 -0.01505 0.02126 0.00847 0.00994 169 4XZ 0.02159 -0.01524 0.00026 0.00237 -0.01773 170 4YZ -0.00724 -0.00105 -0.02072 -0.01062 0.01203 171 21 C 1S 0.00000 0.00000 0.01634 0.00514 0.00000 172 2S 0.00001 0.00000 0.22712 -0.34391 -0.00001 173 2PX 0.00000 -0.00001 0.21581 0.37580 0.00000 174 2PY -0.02996 -0.00625 0.00000 0.00000 0.02374 175 2PZ 0.00000 0.00000 0.09294 0.10718 0.00000 176 3S -0.00002 0.00000 -0.36189 1.04080 0.00003 177 3PX 0.00001 0.00001 -0.22558 -0.86536 -0.00002 178 3PY 0.03894 0.06011 0.00000 0.00000 0.05495 179 3PZ 0.00001 0.00001 -0.20756 -0.58766 0.00001 180 4XX 0.00000 0.00000 0.02658 -0.01444 0.00000 181 4YY 0.00000 0.00000 0.04589 0.00616 0.00000 182 4ZZ 0.00000 0.00000 -0.01519 -0.00542 0.00000 183 4XY -0.00091 -0.00894 0.00000 0.00000 0.00059 184 4XZ 0.00000 0.00000 -0.01892 0.01153 0.00000 185 4YZ -0.01453 0.01386 0.00000 0.00000 -0.00392 186 22 H 1S 0.00000 0.00000 -0.07486 0.09593 0.00000 187 2S 0.00000 -0.00001 0.39032 0.22226 -0.00002 188 23 H 1S 0.00000 -0.00001 0.25528 0.10848 0.00000 189 2S 0.00002 0.00001 -0.23054 -0.95688 -0.00002 101 102 103 104 105 V V V V V Eigenvalues -- 0.93371 0.94089 0.94859 0.96365 1.02682 1 1 C 1S 0.00681 0.00274 -0.00053 -0.00440 -0.00749 2 2S -0.12718 0.21835 -0.01051 -0.19774 -0.16360 3 2PX -0.15795 -0.03662 0.01883 -0.06290 -0.08582 4 2PY -0.05620 -0.00650 -0.20260 -0.15169 -0.09441 5 2PZ 0.03530 0.02106 -0.03793 0.06144 0.05571 6 3S 0.08514 -0.27604 -0.25315 0.38870 0.62364 7 3PX 0.11501 0.18429 -0.65923 0.27067 0.12892 8 3PY -0.20428 0.14457 1.20574 0.31250 0.34199 9 3PZ -0.02489 -0.09664 0.44336 -0.16105 -0.02770 10 4XX 0.02460 0.00141 0.02756 -0.01966 -0.00750 11 4YY -0.02368 0.03245 -0.03685 -0.00440 -0.00811 12 4ZZ -0.00980 -0.01183 0.00540 -0.02135 -0.01639 13 4XY 0.05467 -0.01931 0.00934 0.02527 -0.00988 14 4XZ -0.01797 0.01157 -0.02668 0.01305 0.01236 15 4YZ -0.00347 0.00880 -0.00376 -0.02570 0.00428 16 2 C 1S 0.00345 0.00162 -0.00157 -0.00762 -0.00264 17 2S -0.15041 0.17512 0.25187 -0.63637 -0.00588 18 2PX -0.07027 -0.09303 0.11061 0.01494 0.01717 19 2PY -0.40188 0.05147 0.16402 -0.41089 -0.13023 20 2PZ 0.00585 0.03661 -0.02774 0.00398 0.01712 21 3S 0.29647 0.06696 -1.30750 1.75723 0.13080 22 3PX 0.47608 0.00313 -0.77723 -0.13316 -0.36305 23 3PY 0.96412 -0.37474 -0.33410 0.35629 -0.10183 24 3PZ 0.11506 -0.00066 0.33504 -0.08852 -0.03701 25 4XX -0.01094 0.01813 0.00410 -0.08431 -0.00709 26 4YY -0.01497 0.00985 0.01472 0.06240 0.01254 27 4ZZ -0.00938 0.01288 -0.01728 -0.06868 -0.01721 28 4XY -0.02860 0.02558 -0.02671 0.02931 0.00515 29 4XZ 0.02538 -0.02921 0.02478 -0.01306 0.00060 30 4YZ -0.00218 -0.00149 0.00989 -0.00197 0.00252 31 3 C 1S 0.00345 0.00162 0.00157 -0.00762 -0.00264 32 2S -0.15040 0.17512 -0.25187 -0.63637 -0.00587 33 2PX -0.07026 -0.09303 -0.11061 0.01495 0.01717 34 2PY 0.40188 -0.05147 0.16403 0.41089 0.13023 35 2PZ 0.00584 0.03661 0.02774 0.00397 0.01713 36 3S 0.29644 0.06692 1.30754 1.75723 0.13073 37 3PX 0.47598 0.00315 0.77724 -0.13316 -0.36299 38 3PY -0.96411 0.37475 -0.33412 -0.35628 0.10178 39 3PZ 0.11511 -0.00066 -0.33504 -0.08851 -0.03706 40 4XX -0.01094 0.01814 -0.00411 -0.08431 -0.00709 41 4YY -0.01497 0.00985 -0.01472 0.06240 0.01254 42 4ZZ -0.00938 0.01288 0.01728 -0.06868 -0.01721 43 4XY 0.02860 -0.02558 -0.02671 -0.02931 -0.00515 44 4XZ 0.02538 -0.02921 -0.02478 -0.01306 0.00060 45 4YZ 0.00217 0.00149 0.00989 0.00197 -0.00252 46 4 C 1S 0.00681 0.00274 0.00053 -0.00440 -0.00749 47 2S -0.12721 0.21836 0.01051 -0.19773 -0.16362 48 2PX -0.15795 -0.03662 -0.01883 -0.06290 -0.08583 49 2PY 0.05621 0.00651 -0.20260 0.15169 0.09440 50 2PZ 0.03530 0.02106 0.03793 0.06143 0.05571 51 3S 0.08519 -0.27608 0.25313 0.38866 0.62380 52 3PX 0.11497 0.18429 0.65925 0.27067 0.12896 53 3PY 0.20420 -0.14460 1.20573 -0.31253 -0.34186 54 3PZ -0.02487 -0.09663 -0.44338 -0.16103 -0.02769 55 4XX 0.02460 0.00141 -0.02756 -0.01966 -0.00750 56 4YY -0.02368 0.03245 0.03685 -0.00440 -0.00811 57 4ZZ -0.00980 -0.01183 -0.00540 -0.02135 -0.01640 58 4XY -0.05467 0.01931 0.00934 -0.02527 0.00988 59 4XZ -0.01797 0.01157 0.02668 0.01305 0.01237 60 4YZ 0.00347 -0.00880 -0.00376 0.02570 -0.00428 61 5 H 1S 0.25599 -0.10648 0.14774 -0.01744 -0.01562 62 2S -0.28438 0.01409 -0.15236 -0.38043 -0.28995 63 6 H 1S 0.25600 -0.10648 -0.14774 -0.01744 -0.01562 64 2S -0.28442 0.01409 0.15235 -0.38043 -0.28995 65 7 C 1S -0.01385 0.00985 0.00421 -0.00337 0.00419 66 2S -0.27685 0.19714 -0.00884 0.04457 0.07590 67 2PX 0.05759 -0.13442 -0.02033 0.03754 0.01524 68 2PY -0.06339 0.00920 0.02055 -0.09390 0.00972 69 2PZ 0.10802 0.17967 -0.01417 0.00923 0.02699 70 3S 0.87405 -0.19322 -0.06042 -0.28307 -0.24241 71 3PX 0.23654 0.02126 0.20980 -0.26994 -0.12568 72 3PY 0.09923 -0.09738 -0.06784 0.00590 -0.08795 73 3PZ 0.00756 -0.26201 -0.00648 -0.13154 -0.07886 74 4XX -0.01478 0.04790 -0.00100 -0.02581 0.02193 75 4YY -0.02392 -0.01833 0.00035 0.01810 -0.01890 76 4ZZ -0.01366 0.02618 0.00908 -0.00986 0.01356 77 4XY 0.09393 -0.05912 0.00120 -0.07653 -0.00158 78 4XZ -0.03418 -0.01570 -0.02351 0.03909 -0.01449 79 4YZ 0.00900 0.01673 0.01262 -0.02240 -0.00913 80 8 H 1S 0.03735 0.09170 0.02821 -0.01056 0.06117 81 2S -0.24188 -0.14312 0.00508 -0.05199 -0.05179 82 9 C 1S -0.01385 0.00985 -0.00421 -0.00337 0.00419 83 2S -0.27684 0.19713 0.00884 0.04457 0.07586 84 2PX 0.05760 -0.13442 0.02033 0.03754 0.01522 85 2PY 0.06338 -0.00920 0.02055 0.09390 -0.00974 86 2PZ 0.10802 0.17966 0.01418 0.00923 0.02699 87 3S 0.87401 -0.19321 0.06043 -0.28310 -0.24216 88 3PX 0.23653 0.02128 -0.20980 -0.26994 -0.12562 89 3PY -0.09918 0.09735 -0.06783 -0.00592 0.08807 90 3PZ 0.00751 -0.26199 0.00646 -0.13154 -0.07878 91 4XX -0.01478 0.04790 0.00100 -0.02581 0.02193 92 4YY -0.02392 -0.01833 -0.00035 0.01810 -0.01890 93 4ZZ -0.01367 0.02618 -0.00908 -0.00986 0.01356 94 4XY -0.09393 0.05912 0.00120 0.07653 0.00158 95 4XZ -0.03418 -0.01570 0.02351 0.03909 -0.01450 96 4YZ -0.00900 -0.01672 0.01262 0.02240 0.00913 97 10 H 1S 0.03734 0.09171 -0.02820 -0.01056 0.06119 98 2S -0.24187 -0.14312 -0.00509 -0.05199 -0.05179 99 11 H 1S 0.11564 0.07571 0.07927 0.48465 0.13523 100 2S -0.73215 0.21945 -0.44297 -1.12729 -0.10773 101 12 H 1S 0.11565 0.07572 -0.07926 0.48465 0.13524 102 2S -0.73217 0.21943 0.44294 -1.12728 -0.10774 103 13 C 1S 0.00530 0.00998 -0.02915 -0.00926 0.00239 104 2S -0.28440 0.41210 0.61325 0.34499 -0.44604 105 2PX -0.01094 -0.15624 -0.10426 0.06934 -0.07680 106 2PY 0.08522 -0.02604 -0.21332 -0.00101 0.27713 107 2PZ -0.21573 0.02172 0.26607 0.12301 -0.33413 108 3S 0.50685 -0.86717 -1.21802 -0.73997 1.44960 109 3PX -0.07554 0.30145 -0.03289 -0.07778 0.15903 110 3PY 0.10211 0.13528 0.41976 0.03091 -0.58834 111 3PZ 0.09684 -0.06057 -0.45221 -0.07435 0.66979 112 4XX 0.03893 0.00185 -0.05499 -0.04879 0.00460 113 4YY -0.06702 0.04174 0.04368 0.07465 -0.04746 114 4ZZ -0.02329 0.03042 0.07048 0.01201 -0.01871 115 4XY -0.07134 0.01623 -0.01815 0.00738 0.10198 116 4XZ 0.00159 0.01328 0.02410 0.00427 -0.01718 117 4YZ 0.00801 0.00243 0.01629 -0.01048 -0.04345 118 14 H 1S 0.06428 0.00833 -0.54151 -0.18414 0.43424 119 2S -0.04249 0.47531 0.98443 0.28300 -1.18240 120 15 H 1S 0.32046 0.03974 -0.33364 -0.22391 0.10539 121 2S -0.42338 0.08219 0.72449 0.40862 -0.69985 122 16 C 1S 0.00530 0.00998 0.02915 -0.00926 0.00239 123 2S -0.28441 0.41213 -0.61323 0.34501 -0.44605 124 2PX -0.01095 -0.15623 0.10426 0.06934 -0.07680 125 2PY -0.08523 0.02605 -0.21333 0.00102 -0.27714 126 2PZ -0.21573 0.02173 -0.26607 0.12302 -0.33413 127 3S 0.50686 -0.86724 1.21800 -0.74000 1.44957 128 3PX -0.07557 0.30144 0.03290 -0.07776 0.15904 129 3PY -0.10207 -0.13531 0.41976 -0.03093 0.58835 130 3PZ 0.09685 -0.06060 0.45220 -0.07437 0.66980 131 4XX 0.03893 0.00185 0.05499 -0.04880 0.00461 132 4YY -0.06702 0.04174 -0.04368 0.07465 -0.04746 133 4ZZ -0.02329 0.03043 -0.07047 0.01201 -0.01871 134 4XY 0.07134 -0.01623 -0.01815 -0.00738 -0.10198 135 4XZ 0.00159 0.01328 -0.02410 0.00427 -0.01718 136 4YZ -0.00801 -0.00243 0.01629 0.01048 0.04345 137 17 H 1S 0.06427 0.00832 0.54150 -0.18415 0.43425 138 2S -0.04250 0.47533 -0.98441 0.28303 -1.18241 139 18 H 1S 0.32047 0.03972 0.33364 -0.22392 0.10540 140 2S -0.42340 0.08224 -0.72448 0.40864 -0.69986 141 19 O 1S -0.00706 0.01145 -0.00006 0.00375 0.00460 142 2S -0.09277 -0.10070 -0.02303 0.04346 -0.07596 143 2PX -0.00014 0.14328 -0.13618 -0.07470 0.02480 144 2PY -0.01340 0.37356 -0.00609 0.10422 0.11098 145 2PZ 0.05776 -0.13294 -0.15035 0.03985 -0.13752 146 3S 0.10423 -0.13145 0.02721 -0.03626 -0.01640 147 3PX 0.05793 -0.19043 0.12404 0.06107 -0.15221 148 3PY 0.02515 -0.64533 0.01497 -0.08295 -0.25706 149 3PZ -0.09129 0.06735 0.21762 -0.03295 0.13644 150 4XX -0.05053 -0.01857 -0.04105 0.01720 -0.03068 151 4YY 0.02587 -0.07065 -0.00198 0.00009 -0.04170 152 4ZZ -0.07406 -0.03132 0.03356 0.03262 0.00057 153 4XY 0.03361 0.02820 -0.00240 -0.04839 0.02735 154 4XZ 0.04237 -0.02165 -0.00688 -0.00706 -0.01375 155 4YZ -0.04751 0.00102 0.00280 0.02230 0.03767 156 20 O 1S -0.00706 0.01145 0.00006 0.00375 0.00460 157 2S -0.09276 -0.10070 0.02302 0.04346 -0.07591 158 2PX -0.00014 0.14328 0.13618 -0.07470 0.02477 159 2PY 0.01340 -0.37356 -0.00610 -0.10423 -0.11094 160 2PZ 0.05776 -0.13293 0.15035 0.03985 -0.13752 161 3S 0.10421 -0.13144 -0.02721 -0.03626 -0.01650 162 3PX 0.05792 -0.19042 -0.12405 0.06106 -0.15213 163 3PY -0.02516 0.64534 0.01499 0.08296 0.25700 164 3PZ -0.09128 0.06735 -0.21762 -0.03295 0.13644 165 4XX -0.05053 -0.01858 0.04105 0.01720 -0.03067 166 4YY 0.02588 -0.07066 0.00198 0.00009 -0.04169 167 4ZZ -0.07406 -0.03132 -0.03356 0.03262 0.00060 168 4XY -0.03361 -0.02820 -0.00240 0.04839 -0.02735 169 4XZ 0.04237 -0.02165 0.00688 -0.00706 -0.01376 170 4YZ 0.04751 -0.00102 0.00280 -0.02230 -0.03767 171 21 C 1S -0.00064 0.00675 0.00000 0.02489 -0.00025 172 2S -0.76688 -0.53878 -0.00001 0.46006 0.43827 173 2PX 0.22599 0.17522 0.00000 -0.03263 -0.33665 174 2PY 0.00000 0.00000 -0.04328 0.00000 -0.00001 175 2PZ -0.17374 -0.37109 -0.00001 -0.01540 0.07568 176 3S 1.84144 1.74041 0.00004 -0.90922 -1.36887 177 3PX -0.61685 0.47781 0.00001 0.19045 1.12186 178 3PY 0.00000 0.00000 0.19379 -0.00001 0.00005 179 3PZ 0.45607 0.33289 0.00001 0.02954 -0.39279 180 4XX -0.02019 0.00054 0.00000 0.00307 0.09496 181 4YY -0.11438 0.02151 0.00000 0.07034 0.07458 182 4ZZ 0.05370 -0.02037 0.00000 0.01822 -0.11484 183 4XY 0.00000 0.00000 -0.04743 0.00000 0.00000 184 4XZ -0.05316 0.07391 0.00000 0.00674 0.02781 185 4YZ 0.00000 0.00000 -0.04467 0.00000 0.00001 186 22 H 1S 0.35042 0.27565 0.00000 0.04170 -0.48025 187 2S -1.06918 -0.89768 -0.00003 0.12432 1.32805 188 23 H 1S 0.09672 0.36468 0.00000 0.05099 0.07869 189 2S -0.78054 -0.35073 -0.00001 0.36889 0.73077 106 107 108 109 110 V V V V V Eigenvalues -- 1.03206 1.08793 1.10655 1.11224 1.16005 1 1 C 1S -0.00051 -0.02392 -0.00051 0.00048 -0.03955 2 2S 0.22949 -0.96308 -0.01021 0.13616 -0.62477 3 2PX 0.06063 -0.16272 0.06332 0.03068 0.01820 4 2PY -0.12814 0.22360 0.01375 -0.02024 -0.07408 5 2PZ -0.04761 0.07435 -0.05379 -0.02289 -0.04393 6 3S -1.28805 3.99525 -0.50260 -0.64906 2.17462 7 3PX -0.43666 1.41107 0.17173 -0.55396 -0.56135 8 3PY 1.04820 -1.92251 -0.12503 0.27980 0.70908 9 3PZ 0.10200 -0.63350 -0.11272 0.39103 0.30393 10 4XX 0.00217 -0.10729 -0.08989 0.01521 -0.05747 11 4YY -0.02475 0.03073 0.00273 -0.00624 -0.08521 12 4ZZ 0.03577 -0.03139 0.07820 0.00168 0.06396 13 4XY 0.01427 -0.05732 0.02458 0.03558 -0.02558 14 4XZ -0.02346 0.06504 -0.06343 -0.00142 0.05268 15 4YZ -0.00517 0.02879 -0.03271 -0.01888 0.01941 16 2 C 1S -0.00096 -0.02184 -0.02604 0.00680 0.03066 17 2S -0.11662 -0.18371 -0.44441 0.07456 0.57525 18 2PX -0.00599 0.03026 -0.07361 -0.14032 0.14620 19 2PY -0.03082 -0.10370 0.06066 0.09404 -0.01850 20 2PZ -0.11158 -0.00952 -0.00409 0.08098 -0.09122 21 3S 0.64149 1.39501 1.38676 -0.10283 -1.74376 22 3PX -0.47269 0.03316 0.18361 -0.22518 -1.02424 23 3PY -0.41515 0.41411 -0.46603 -0.34207 -0.29015 24 3PZ 0.41986 -0.24683 -0.32506 -0.29443 0.75804 25 4XX 0.00865 0.03856 0.01794 -0.01498 -0.02765 26 4YY 0.03425 -0.09638 0.00654 0.03299 0.04539 27 4ZZ -0.03048 0.00878 -0.09069 0.01026 0.05345 28 4XY -0.00351 0.04140 -0.04383 -0.00504 -0.03220 29 4XZ 0.04479 0.00139 0.06409 0.05374 0.07786 30 4YZ 0.01920 -0.01720 -0.08352 0.01842 0.01278 31 3 C 1S 0.00096 0.02185 -0.02604 -0.00679 0.03066 32 2S 0.11662 0.18375 -0.44440 -0.07449 0.57525 33 2PX 0.00600 -0.03025 -0.07359 0.14033 0.14619 34 2PY -0.03083 -0.10369 -0.06066 0.09405 0.01849 35 2PZ 0.11158 0.00952 -0.00410 -0.08098 -0.09122 36 3S -0.64150 -1.39513 1.38665 0.10261 -1.74376 37 3PX 0.47271 -0.03317 0.18360 0.22514 -1.02422 38 3PY -0.41517 0.41408 0.46604 -0.34213 0.29021 39 3PZ -0.41985 0.24687 -0.32503 0.29449 0.75808 40 4XX -0.00865 -0.03856 0.01794 0.01497 -0.02765 41 4YY -0.03425 0.09638 0.00655 -0.03299 0.04539 42 4ZZ 0.03048 -0.00877 -0.09069 -0.01025 0.05345 43 4XY -0.00351 0.04140 0.04384 -0.00504 0.03220 44 4XZ -0.04479 -0.00140 0.06409 -0.05375 0.07786 45 4YZ 0.01920 -0.01721 0.08352 0.01841 -0.01279 46 4 C 1S 0.00051 0.02392 -0.00050 -0.00048 -0.03955 47 2S -0.22948 0.96308 -0.01013 -0.13617 -0.62476 48 2PX -0.06062 0.16271 0.06333 -0.03069 0.01820 49 2PY -0.12814 0.22360 -0.01374 -0.02024 0.07408 50 2PZ 0.04760 -0.07434 -0.05379 0.02290 -0.04394 51 3S 1.28800 -3.99521 -0.50293 0.64916 2.17456 52 3PX 0.43666 -1.41111 0.17171 0.55394 -0.56134 53 3PY 1.04821 -1.92251 0.12484 0.27976 -0.70910 54 3PZ -0.10202 0.63352 -0.11274 -0.39101 0.30396 55 4XX -0.00217 0.10729 -0.08989 -0.01520 -0.05747 56 4YY 0.02475 -0.03073 0.00273 0.00624 -0.08521 57 4ZZ -0.03577 0.03138 0.07821 -0.00169 0.06396 58 4XY 0.01427 -0.05732 -0.02458 0.03559 0.02558 59 4XZ 0.02346 -0.06503 -0.06343 0.00143 0.05268 60 4YZ -0.00517 0.02879 0.03271 -0.01889 -0.01940 61 5 H 1S 0.02188 -0.35120 -0.03823 0.17439 -0.10206 62 2S 0.07003 -0.55222 0.01614 0.20414 -0.18451 63 6 H 1S -0.02188 0.35120 -0.03823 -0.17438 -0.10206 64 2S -0.07001 0.55222 0.01615 -0.20414 -0.18451 65 7 C 1S 0.01632 -0.01242 0.02363 0.00732 0.02857 66 2S 0.32732 -0.29064 0.17461 0.15626 0.54169 67 2PX 0.18524 0.06894 0.00691 -0.02894 0.13320 68 2PY -0.11097 0.02643 -0.12533 0.08850 -0.15755 69 2PZ -0.00374 0.07478 0.08906 0.11353 0.05823 70 3S -2.06104 0.90866 -0.28992 -0.30408 -0.57579 71 3PX -0.42534 -0.45758 -0.53457 -0.35346 -0.07749 72 3PY 1.08860 -0.73462 0.28172 -0.41168 0.41820 73 3PZ -0.78184 -0.61947 -0.45378 -0.66846 -0.21171 74 4XX -0.00363 -0.02473 -0.01525 0.07847 0.09858 75 4YY 0.00855 -0.00654 0.06249 0.00850 0.07489 76 4ZZ -0.03116 -0.01075 0.01754 -0.05688 -0.06227 77 4XY -0.01122 0.00565 -0.01341 0.01529 0.00623 78 4XZ 0.08218 0.03936 -0.01714 0.01636 0.01480 79 4YZ -0.00182 0.00658 0.10361 -0.00920 -0.04455 80 8 H 1S -0.15929 -0.05402 -0.01965 -0.09938 0.02934 81 2S -0.08754 -0.33466 -0.17567 -0.01748 0.05305 82 9 C 1S -0.01632 0.01242 0.02363 -0.00732 0.02857 83 2S -0.32733 0.29062 0.17463 -0.15628 0.54169 84 2PX -0.18525 -0.06893 0.00691 0.02894 0.13319 85 2PY -0.11097 0.02642 0.12534 0.08848 0.15755 86 2PZ 0.00374 -0.07479 0.08902 -0.11354 0.05825 87 3S 2.06105 -0.90863 -0.29003 0.30412 -0.57581 88 3PX 0.42535 0.45762 -0.53450 0.35354 -0.07741 89 3PY 1.08861 -0.73459 -0.28184 -0.41164 -0.41825 90 3PZ 0.78184 0.61953 -0.45359 0.66852 -0.21182 91 4XX 0.00363 0.02474 -0.01526 -0.07847 0.09859 92 4YY -0.00855 0.00653 0.06248 -0.00851 0.07489 93 4ZZ 0.03115 0.01074 0.01755 0.05688 -0.06228 94 4XY -0.01122 0.00565 0.01341 0.01529 -0.00623 95 4XZ -0.08218 -0.03936 -0.01715 -0.01636 0.01481 96 4YZ -0.00182 0.00660 -0.10361 -0.00918 0.04455 97 10 H 1S 0.15928 0.05402 -0.01962 0.09938 0.02932 98 2S 0.08755 0.33469 -0.17561 0.01749 0.05301 99 11 H 1S -0.07334 0.20404 -0.02799 -0.07874 0.26680 100 2S 0.07778 0.06283 -0.06034 -0.15942 0.30744 101 12 H 1S 0.07333 -0.20404 -0.02801 0.07875 0.26679 102 2S -0.07778 -0.06282 -0.06033 0.15943 0.30742 103 13 C 1S 0.00432 0.01104 -0.01902 -0.00211 0.01393 104 2S 0.07904 0.49810 -0.32958 0.12444 0.32655 105 2PX 0.03314 -0.01905 0.05364 0.05203 0.14995 106 2PY -0.06330 -0.06377 -0.00152 -0.07954 0.05191 107 2PZ 0.04160 0.15034 0.05880 0.09012 -0.05991 108 3S 0.13561 -1.66487 0.63012 -0.34956 -0.66881 109 3PX -0.03394 0.12613 -0.31100 -0.08209 -0.31924 110 3PY 0.09814 -0.31455 -0.19723 0.43977 0.01357 111 3PZ -0.31215 -0.56282 0.12083 -0.12137 0.13999 112 4XX -0.01425 0.01509 -0.05131 -0.00927 -0.00070 113 4YY 0.00419 0.02062 -0.03761 0.01141 0.02726 114 4ZZ 0.03822 0.02014 0.01774 0.00895 0.02246 115 4XY -0.00045 0.00076 -0.03176 -0.00029 -0.03813 116 4XZ 0.01566 0.00324 -0.07033 0.05395 -0.03452 117 4YZ 0.01222 0.00268 -0.09866 0.01031 -0.00578 118 14 H 1S -0.06369 -0.07229 -0.06839 -0.17789 -0.00345 119 2S 0.24160 0.58729 -0.42678 0.43011 -0.11271 120 15 H 1S -0.04161 -0.06451 -0.06034 -0.04303 0.12786 121 2S 0.14288 0.45786 -0.00476 0.22150 0.23031 122 16 C 1S -0.00432 -0.01104 -0.01902 0.00211 0.01392 123 2S -0.07898 -0.49806 -0.32966 -0.12441 0.32654 124 2PX -0.03313 0.01903 0.05364 -0.05204 0.14994 125 2PY -0.06327 -0.06377 0.00151 -0.07954 -0.05191 126 2PZ -0.04156 -0.15034 0.05877 -0.09013 -0.05991 127 3S -0.13580 1.66478 0.63039 0.34950 -0.66875 128 3PX 0.03393 -0.12608 -0.31104 0.08212 -0.31915 129 3PY 0.09808 -0.31457 0.19724 0.43975 -0.01356 130 3PZ 0.31207 0.56281 0.12092 0.12135 0.13999 131 4XX 0.01425 -0.01509 -0.05131 0.00928 -0.00071 132 4YY -0.00418 -0.02062 -0.03762 -0.01140 0.02726 133 4ZZ -0.03822 -0.02014 0.01774 -0.00895 0.02246 134 4XY -0.00044 0.00076 0.03176 -0.00030 0.03813 135 4XZ -0.01566 -0.00323 -0.07033 -0.05394 -0.03453 136 4YZ 0.01222 0.00267 0.09866 0.01029 0.00578 137 17 H 1S 0.06363 0.07230 -0.06837 0.17790 -0.00344 138 2S -0.24144 -0.58723 -0.42691 -0.43007 -0.11269 139 18 H 1S 0.04160 0.06452 -0.06033 0.04304 0.12783 140 2S -0.14280 -0.45787 -0.00484 -0.22150 0.23028 141 19 O 1S -0.00191 0.00536 0.00957 -0.00388 0.00230 142 2S -0.44218 0.05133 0.19749 0.11099 0.07844 143 2PX 0.30747 0.13591 -0.02314 0.20737 0.15076 144 2PY 0.32080 0.01730 -0.06118 -0.30868 -0.20327 145 2PZ 0.05545 0.07091 -0.46928 0.37979 0.04096 146 3S 0.88665 0.00049 -0.58207 -0.26838 -0.20614 147 3PX -0.66770 -0.27111 0.06366 -0.32934 -0.23230 148 3PY -0.58690 0.03272 0.10298 0.54732 0.39026 149 3PZ -0.03984 -0.15983 0.83256 -0.60809 -0.11682 150 4XX -0.11438 0.05848 0.12336 0.13105 0.03758 151 4YY -0.08797 0.03569 -0.01002 -0.03463 -0.05757 152 4ZZ -0.20925 -0.03531 0.07687 -0.00954 0.09945 153 4XY 0.01823 0.00903 -0.06250 -0.04501 0.00809 154 4XZ 0.04242 -0.00824 -0.00815 0.08305 -0.01766 155 4YZ 0.00288 -0.00095 -0.05027 0.01995 0.00437 156 20 O 1S 0.00191 -0.00536 0.00957 0.00388 0.00230 157 2S 0.44219 -0.05135 0.19746 -0.11102 0.07845 158 2PX -0.30747 -0.13591 -0.02319 -0.20736 0.15077 159 2PY 0.32081 0.01729 0.06114 -0.30869 0.20328 160 2PZ -0.05543 -0.07087 -0.46933 -0.37972 0.04094 161 3S -0.88664 -0.00043 -0.58202 0.26847 -0.20619 162 3PX 0.66771 0.27110 0.06376 0.32932 -0.23235 163 3PY -0.58693 0.03273 -0.10290 0.54733 -0.39027 164 3PZ 0.03982 0.15976 0.83265 0.60796 -0.11679 165 4XX 0.11438 -0.05849 0.12334 -0.13107 0.03758 166 4YY 0.08797 -0.03569 -0.01002 0.03463 -0.05757 167 4ZZ 0.20925 0.03530 0.07688 0.00953 0.09945 168 4XY 0.01824 0.00902 0.06249 -0.04502 -0.00809 169 4XZ -0.04242 0.00824 -0.00816 -0.08305 -0.01765 170 4YZ 0.00288 -0.00096 0.05028 0.01994 -0.00436 171 21 C 1S 0.00000 0.00000 -0.02466 0.00000 -0.04169 172 2S -0.00002 0.00002 -0.28126 0.00002 -0.57576 173 2PX 0.00002 -0.00001 0.10806 0.00000 -0.00981 174 2PY -0.26481 -0.02691 0.00000 0.08739 0.00000 175 2PZ -0.00001 0.00000 0.02704 0.00000 -0.05577 176 3S 0.00008 -0.00002 0.36320 -0.00002 1.06255 177 3PX -0.00006 0.00002 -0.30044 0.00002 0.20848 178 3PY 0.87676 0.14619 0.00000 -0.14623 -0.00002 179 3PZ 0.00003 0.00004 -0.54719 0.00005 0.42450 180 4XX -0.00001 0.00001 -0.13634 0.00001 -0.04817 181 4YY 0.00000 0.00000 -0.00588 0.00000 -0.01400 182 4ZZ 0.00001 0.00000 0.02959 0.00000 -0.07789 183 4XY -0.00186 0.04448 0.00002 0.14407 0.00000 184 4XZ 0.00000 -0.00001 0.13336 -0.00001 0.13386 185 4YZ 0.09837 0.05020 0.00001 0.07766 0.00000 186 22 H 1S 0.00003 0.00000 0.06763 -0.00001 -0.13493 187 2S -0.00008 -0.00002 0.16593 -0.00002 -0.43867 188 23 H 1S 0.00000 0.00000 -0.00992 0.00000 0.03472 189 2S -0.00004 0.00002 -0.29404 0.00001 -0.15953 111 112 113 114 115 V V V V V Eigenvalues -- 1.17479 1.19825 1.21352 1.25605 1.30469 1 1 C 1S -0.00505 0.01179 -0.01638 0.02558 0.00935 2 2S -0.06167 0.14431 -0.32150 0.44371 0.41943 3 2PX 0.01469 -0.05474 -0.04146 -0.10437 -0.17231 4 2PY -0.01817 -0.00910 0.03477 -0.09801 -0.09357 5 2PZ 0.05510 0.03650 0.01968 0.04121 0.08133 6 3S 0.49194 -0.30643 -0.12429 -0.61256 -1.10325 7 3PX -0.18166 0.06923 0.93943 0.62841 1.47335 8 3PY -0.27443 -0.14275 1.46336 0.41769 0.36036 9 3PZ -0.09468 -0.03561 -0.50098 -0.33552 -0.75807 10 4XX -0.08954 0.00364 -0.07174 0.03310 0.03936 11 4YY -0.00036 0.02319 -0.01596 0.08121 0.00825 12 4ZZ 0.08226 -0.00536 0.02684 -0.08133 -0.01978 13 4XY -0.00879 -0.07273 -0.03842 0.02552 -0.05783 14 4XZ -0.07757 -0.03592 0.03050 -0.02141 -0.03408 15 4YZ -0.02507 -0.09593 0.01666 0.14071 0.03476 16 2 C 1S -0.00227 -0.00361 0.01385 -0.01913 -0.01427 17 2S -0.05292 -0.12486 0.43827 -0.30708 -0.11350 18 2PX 0.01350 0.04333 0.13002 -0.00845 0.07795 19 2PY -0.04581 -0.08810 0.18781 0.02970 -0.36937 20 2PZ 0.02814 -0.00383 -0.08150 -0.03380 -0.04037 21 3S 0.10741 0.02064 -0.72133 0.96407 2.50028 22 3PX -0.50421 -0.11054 -0.58083 0.26085 -0.17243 23 3PY 0.32739 0.45493 -1.81887 -0.67037 1.00365 24 3PZ -1.08360 -0.60153 0.19967 0.74872 0.07470 25 4XX 0.07057 -0.01042 0.00221 0.00827 0.05407 26 4YY -0.02623 -0.02329 0.15377 0.01610 -0.08087 27 4ZZ -0.06140 0.00158 -0.07776 -0.07242 0.05701 28 4XY -0.08536 0.03406 0.03576 -0.00121 -0.01687 29 4XZ 0.07763 -0.06795 -0.01928 -0.07083 -0.02300 30 4YZ -0.12130 0.06530 -0.04058 -0.01517 0.06760 31 3 C 1S 0.00226 -0.00361 -0.01385 -0.01913 0.01427 32 2S 0.05287 -0.12481 -0.43833 -0.30704 0.11347 33 2PX -0.01350 0.04335 -0.13001 -0.00845 -0.07795 34 2PY -0.04580 0.08809 0.18782 -0.02974 -0.36937 35 2PZ -0.02813 -0.00385 0.08150 -0.03380 0.04038 36 3S -0.10731 0.02063 0.72145 0.96385 -2.50017 37 3PX 0.50425 -0.11068 0.58083 0.26084 0.17243 38 3PY 0.32731 -0.45475 -1.81889 0.67055 1.00360 39 3PZ 1.08345 -0.60161 -0.19969 0.74873 -0.07477 40 4XX -0.07057 -0.01041 -0.00221 0.00826 -0.05408 41 4YY 0.02622 -0.02327 -0.15377 0.01611 0.08086 42 4ZZ 0.06141 0.00156 0.07775 -0.07243 -0.05700 43 4XY -0.08537 -0.03406 0.03575 0.00120 -0.01688 44 4XZ -0.07764 -0.06794 0.01927 -0.07083 0.02300 45 4YZ -0.12130 -0.06528 -0.04058 0.01517 0.06758 46 4 C 1S 0.00506 0.01179 0.01639 0.02558 -0.00935 47 2S 0.06171 0.14429 0.32154 0.44364 -0.41946 48 2PX -0.01469 -0.05474 0.04145 -0.10436 0.17233 49 2PY -0.01817 0.00910 0.03477 0.09800 -0.09358 50 2PZ -0.05509 0.03651 -0.01967 0.04120 -0.08132 51 3S -0.49209 -0.30651 0.12419 -0.61242 1.10324 52 3PX 0.18168 0.06935 -0.93938 0.62838 -1.47339 53 3PY -0.27435 0.14255 1.46337 -0.41774 0.36044 54 3PZ 0.09468 -0.03570 0.50091 -0.33547 0.75806 55 4XX 0.08954 0.00362 0.07174 0.03309 -0.03936 56 4YY 0.00037 0.02319 0.01597 0.08120 -0.00826 57 4ZZ -0.08226 -0.00535 -0.02685 -0.08132 0.01977 58 4XY -0.00878 0.07273 -0.03842 -0.02552 -0.05783 59 4XZ 0.07756 -0.03592 -0.03051 -0.02141 0.03409 60 4YZ -0.02505 0.09593 0.01666 -0.14071 0.03477 61 5 H 1S 0.03467 0.07469 -0.46321 -0.12947 -0.24790 62 2S 0.02167 0.01519 -0.65358 -0.24064 -0.49446 63 6 H 1S -0.03465 0.07463 0.46321 -0.12948 0.24791 64 2S -0.02165 0.01511 0.65357 -0.24066 0.49448 65 7 C 1S 0.01630 0.00719 0.03865 -0.02485 0.02989 66 2S 0.09264 0.08307 0.53166 -0.52154 0.52079 67 2PX 0.08451 -0.05254 -0.01391 -0.11810 0.07332 68 2PY 0.01653 -0.03181 -0.02144 -0.05941 -0.01945 69 2PZ -0.23968 0.18397 -0.11192 0.01815 0.15221 70 3S -0.12879 0.02886 -2.58031 1.06303 -0.96267 71 3PX -1.49418 -0.17862 0.21179 0.59894 -0.59195 72 3PY -0.60389 -0.05154 1.12585 0.57248 -0.14915 73 3PZ 1.39972 -0.20416 0.15099 -0.38105 -0.74390 74 4XX -0.04263 0.01144 -0.00122 -0.04700 0.09448 75 4YY 0.00881 -0.02484 0.00279 0.01505 0.02460 76 4ZZ 0.10847 0.04233 0.04417 -0.05695 -0.05436 77 4XY 0.02894 -0.17139 -0.04569 -0.04231 0.02561 78 4XZ -0.04733 0.05453 0.01123 -0.00903 -0.00402 79 4YZ 0.04138 -0.00177 -0.02253 0.01402 0.02733 80 8 H 1S 0.32806 0.05594 0.12608 -0.22860 -0.00251 81 2S 0.54435 -0.25639 0.23098 -0.35254 -0.03255 82 9 C 1S -0.01630 0.00719 -0.03865 -0.02485 -0.02989 83 2S -0.09265 0.08317 -0.53168 -0.52154 -0.52075 84 2PX -0.08452 -0.05253 0.01390 -0.11811 -0.07331 85 2PY 0.01653 0.03181 -0.02143 0.05941 -0.01945 86 2PZ 0.23970 0.18394 0.11194 0.01814 -0.15221 87 3S 0.12880 0.02846 2.58038 1.06292 0.96257 88 3PX 1.49414 -0.17877 -0.21182 0.59904 0.59186 89 3PY -0.60387 0.05144 1.12582 -0.57258 -0.14910 90 3PZ -1.39971 -0.20402 -0.15104 -0.38103 0.74393 91 4XX 0.04263 0.01144 0.00122 -0.04701 -0.09447 92 4YY -0.00882 -0.02483 -0.00279 0.01505 -0.02460 93 4ZZ -0.10846 0.04235 -0.04416 -0.05695 0.05435 94 4XY 0.02896 0.17139 -0.04567 0.04232 0.02562 95 4XZ 0.04734 0.05452 -0.01122 -0.00903 0.00403 96 4YZ 0.04138 0.00177 -0.02254 -0.01402 0.02734 97 10 H 1S -0.32805 0.05598 -0.12609 -0.22860 0.00253 98 2S -0.54437 -0.25630 -0.23103 -0.35254 0.03258 99 11 H 1S 0.07849 -0.09564 -0.42773 0.08167 0.35284 100 2S 0.13005 -0.23877 -0.67602 0.05615 0.67343 101 12 H 1S -0.07852 -0.09569 0.42771 0.08162 -0.35287 102 2S -0.13010 -0.23883 0.67599 0.05606 -0.67345 103 13 C 1S 0.01977 -0.04058 -0.02856 0.01597 -0.02454 104 2S 0.21533 -0.81107 -0.42951 0.30093 -0.41147 105 2PX 0.21260 0.02924 -0.03175 -0.25108 -0.07998 106 2PY 0.00271 -0.05744 0.00619 0.03097 -0.04155 107 2PZ 0.04717 0.05353 -0.09396 0.03007 0.04781 108 3S -1.16820 1.78889 2.17743 -1.15691 1.10862 109 3PX -1.51216 0.03007 -0.27208 0.53885 0.18108 110 3PY 0.28704 -0.16573 1.12479 0.15609 -0.51390 111 3PZ 0.02681 -0.37731 0.26988 0.37545 -0.08530 112 4XX 0.02511 0.02370 -0.02792 -0.02334 -0.03106 113 4YY 0.01086 -0.05225 0.00521 0.02722 -0.02695 114 4ZZ -0.01353 -0.10951 -0.02142 0.02637 0.01764 115 4XY -0.02172 0.02274 -0.03055 0.13022 -0.01476 116 4XZ 0.14418 0.04684 0.00268 0.08018 -0.03178 117 4YZ 0.03126 0.11112 0.06227 -0.07719 -0.06594 118 14 H 1S -0.14818 -0.11373 -0.16810 0.06686 -0.15966 119 2S -0.14157 -0.21264 -0.14829 0.41110 -0.16197 120 15 H 1S 0.42162 -0.12337 -0.01788 0.04584 -0.16294 121 2S 0.44839 -0.24323 -0.15061 -0.25160 -0.32841 122 16 C 1S -0.01977 -0.04058 0.02855 0.01597 0.02454 123 2S -0.21546 -0.81110 0.42942 0.30092 0.41145 124 2PX -0.21259 0.02926 0.03173 -0.25108 0.07999 125 2PY 0.00272 0.05744 0.00620 -0.03097 -0.04155 126 2PZ -0.04716 0.05352 0.09397 0.03007 -0.04781 127 3S 1.16850 1.78903 -2.17727 -1.15681 -1.10859 128 3PX 1.51216 0.02987 0.27213 0.53887 -0.18112 129 3PY 0.28706 0.16556 1.12479 -0.15619 -0.51391 130 3PZ -0.02688 -0.37728 -0.26993 0.37547 0.08530 131 4XX -0.02511 0.02370 0.02792 -0.02334 0.03107 132 4YY -0.01087 -0.05225 -0.00521 0.02722 0.02694 133 4ZZ 0.01351 -0.10951 0.02140 0.02637 -0.01765 134 4XY -0.02172 -0.02274 -0.03056 -0.13021 -0.01475 135 4XZ -0.14417 0.04686 -0.00267 0.08018 0.03178 136 4YZ 0.03125 -0.11114 0.06227 0.07719 -0.06597 137 17 H 1S 0.14817 -0.11377 0.16808 0.06686 0.15967 138 2S 0.14154 -0.21267 0.14829 0.41111 0.16195 139 18 H 1S -0.42164 -0.12333 0.01786 0.04584 0.16295 140 2S -0.44842 -0.24320 0.15057 -0.25160 0.32843 141 19 O 1S -0.00940 0.02306 -0.01091 0.00353 -0.01065 142 2S -0.13891 0.31579 -0.25120 -0.03083 -0.30768 143 2PX -0.13198 0.22477 0.03720 -0.03240 -0.16489 144 2PY 0.07342 -0.02272 -0.12408 -0.22457 -0.08268 145 2PZ 0.25765 0.15965 -0.00413 0.05272 0.10602 146 3S 0.79151 -0.83145 0.39427 -0.21731 0.44253 147 3PX 0.59104 -0.35789 -0.23505 0.06049 0.24264 148 3PY -0.08349 -0.08088 0.15652 0.37558 0.17072 149 3PZ -0.46945 -0.26077 0.17664 -0.21340 -0.33894 150 4XX -0.09242 0.16884 -0.10424 0.01679 -0.10628 151 4YY -0.03942 -0.05048 -0.11917 -0.10681 -0.13143 152 4ZZ 0.01084 0.17088 0.00232 0.10933 -0.01010 153 4XY 0.01261 -0.04248 0.01040 -0.01601 -0.00914 154 4XZ -0.05945 -0.05680 0.05380 0.01429 0.11539 155 4YZ 0.04370 0.08440 -0.00203 0.00746 0.09346 156 20 O 1S 0.00941 0.02306 0.01091 0.00353 0.01065 157 2S 0.13895 0.31574 0.25125 -0.03083 0.30770 158 2PX 0.13200 0.22476 -0.03717 -0.03238 0.16489 159 2PY 0.07339 0.02273 -0.12405 0.22458 -0.08269 160 2PZ -0.25765 0.15969 0.00414 0.05270 -0.10603 161 3S -0.79162 -0.83131 -0.39444 -0.21730 -0.44257 162 3PX -0.59106 -0.35785 0.23498 0.06043 -0.24264 163 3PY -0.08343 0.08086 0.15650 -0.37559 0.17075 164 3PZ 0.46947 -0.26082 -0.17665 -0.21334 0.33899 165 4XX 0.09244 0.16882 0.10427 0.01679 0.10628 166 4YY 0.03942 -0.05051 0.11916 -0.10681 0.13144 167 4ZZ -0.01082 0.17088 -0.00229 0.10933 0.01010 168 4XY 0.01261 0.04248 0.01041 0.01601 -0.00913 169 4XZ 0.05944 -0.05680 -0.05381 0.01429 -0.11540 170 4YZ 0.04370 -0.08440 -0.00204 -0.00745 0.09347 171 21 C 1S 0.00000 -0.01401 0.00000 -0.05593 0.00000 172 2S 0.00002 -0.14847 -0.00004 -0.93649 0.00003 173 2PX 0.00002 0.24139 0.00001 -0.19701 0.00001 174 2PY -0.04374 0.00000 0.00453 0.00000 0.03502 175 2PZ 0.00000 -0.10912 -0.00001 -0.06738 0.00000 176 3S 0.00001 0.81860 0.00009 1.91963 -0.00006 177 3PX -0.00002 0.08353 0.00002 0.56453 -0.00003 178 3PY -0.39171 0.00000 0.42449 -0.00004 -0.18573 179 3PZ -0.00002 0.24063 0.00003 0.45147 -0.00003 180 4XX 0.00000 -0.06410 -0.00001 -0.03807 -0.00001 181 4YY 0.00001 0.12417 0.00001 -0.00041 0.00000 182 4ZZ 0.00000 -0.10796 -0.00001 -0.08815 0.00000 183 4XY -0.10302 0.00001 -0.00679 0.00000 -0.08789 184 4XZ 0.00001 0.16363 0.00002 0.11305 0.00000 185 4YZ -0.00682 0.00000 -0.07912 0.00000 -0.04999 186 22 H 1S 0.00000 -0.06618 -0.00001 -0.24187 0.00001 187 2S 0.00001 -0.19862 -0.00003 -0.60158 0.00002 188 23 H 1S 0.00001 0.17139 0.00001 -0.10946 0.00000 189 2S -0.00002 -0.28952 -0.00002 -0.00541 -0.00001 116 117 118 119 120 V V V V V Eigenvalues -- 1.33021 1.37306 1.39221 1.48524 1.48891 1 1 C 1S -0.00279 -0.01581 0.00309 0.01408 0.00837 2 2S -0.05565 -0.28929 0.08670 0.23281 0.17365 3 2PX 0.06073 0.01325 -0.05214 -0.06927 -0.09097 4 2PY 0.03364 0.01316 0.00901 -0.01444 -0.09322 5 2PZ -0.01715 -0.04433 -0.01292 -0.00082 -0.12386 6 3S -0.27130 0.53352 -0.12599 -1.01536 0.01045 7 3PX 0.01633 -0.38500 -0.00604 0.58393 0.49948 8 3PY -0.18505 0.49096 -0.03188 0.94655 0.55074 9 3PZ -0.06237 0.05435 0.02050 -0.26692 -0.23686 10 4XX 0.11368 -0.04490 -0.01317 -0.03219 -0.01620 11 4YY -0.00671 -0.01591 0.00007 -0.01085 0.04297 12 4ZZ -0.11171 0.03140 0.01514 0.05084 -0.03525 13 4XY 0.01474 0.03328 -0.12100 -0.02239 -0.18488 14 4XZ 0.09161 0.01996 -0.00002 -0.08571 -0.12401 15 4YZ -0.06988 0.00601 -0.17672 0.01863 -0.37973 16 2 C 1S -0.02352 0.01429 0.03462 0.00859 -0.04603 17 2S -0.30143 0.13401 0.64640 0.12885 -0.60427 18 2PX -0.04877 0.01047 -0.16801 0.11765 0.00621 19 2PY 0.03309 0.12051 -0.00803 -0.12062 0.07928 20 2PZ 0.01151 -0.08774 -0.00396 -0.07853 -0.08649 21 3S 1.21159 -0.87768 -1.62096 -0.02694 2.08112 22 3PX 0.16350 0.08622 0.34377 -0.34204 -0.37263 23 3PY -0.08082 -0.87237 -0.09125 0.21372 -0.64615 24 3PZ 0.16475 0.83022 -0.42545 0.32506 0.90467 25 4XX -0.13192 -0.07103 0.02909 0.07330 -0.12522 26 4YY -0.01573 0.08151 0.01035 -0.00413 0.03190 27 4ZZ 0.11554 0.00184 0.01694 -0.04005 0.04467 28 4XY 0.09474 0.00472 0.03800 -0.12334 -0.12613 29 4XZ -0.03951 0.05552 -0.04722 0.03071 0.00687 30 4YZ 0.19703 0.04255 -0.02752 -0.05240 0.05839 31 3 C 1S -0.02352 -0.01429 0.03462 -0.00856 -0.04604 32 2S -0.30145 -0.13401 0.64639 -0.12841 -0.60437 33 2PX -0.04877 -0.01046 -0.16801 -0.11766 0.00613 34 2PY -0.03305 0.12051 0.00803 -0.12056 -0.07937 35 2PZ 0.01151 0.08773 -0.00395 0.07859 -0.08643 36 3S 1.21183 0.87763 -1.62095 0.02544 2.08119 37 3PX 0.16349 -0.08623 0.34377 0.34230 -0.37239 38 3PY 0.08071 -0.87241 0.09121 0.21327 0.64633 39 3PZ 0.16472 -0.83022 -0.42547 -0.32568 0.90443 40 4XX -0.13191 0.07104 0.02909 -0.07322 -0.12528 41 4YY -0.01575 -0.08151 0.01035 0.00411 0.03190 42 4ZZ 0.11555 -0.00185 0.01694 0.04002 0.04471 43 4XY -0.09475 0.00472 -0.03800 -0.12343 0.12606 44 4XZ -0.03952 -0.05552 -0.04722 -0.03071 0.00684 45 4YZ -0.19703 0.04255 0.02752 -0.05236 -0.05843 46 4 C 1S -0.00279 0.01581 0.00309 -0.01408 0.00836 47 2S -0.05561 0.28928 0.08672 -0.23293 0.17353 48 2PX 0.06071 -0.01325 -0.05214 0.06933 -0.09092 49 2PY -0.03363 0.01316 -0.00901 -0.01451 0.09321 50 2PZ -0.01714 0.04433 -0.01292 0.00090 -0.12386 51 3S -0.27137 -0.53350 -0.12609 1.01538 0.01097 52 3PX 0.01648 0.38499 -0.00604 -0.58427 0.49913 53 3PY 0.18506 0.49096 0.03187 0.94693 -0.55016 54 3PZ -0.06245 -0.05435 0.02050 0.26706 -0.23667 55 4XX 0.11369 0.04490 -0.01316 0.03220 -0.01616 56 4YY -0.00671 0.01591 0.00007 0.01082 0.04299 57 4ZZ -0.11171 -0.03140 0.01513 -0.05081 -0.03530 58 4XY -0.01473 0.03328 0.12100 -0.02251 0.18486 59 4XZ 0.09161 -0.01996 -0.00002 0.08580 -0.12395 60 4YZ 0.06987 0.00600 0.17672 0.01838 0.37975 61 5 H 1S -0.00294 -0.06823 0.04545 -0.17010 -0.21541 62 2S 0.04676 -0.07362 0.02363 -0.30874 -0.31196 63 6 H 1S -0.00296 0.06823 0.04546 0.17025 -0.21529 64 2S 0.04671 0.07363 0.02364 0.30895 -0.31176 65 7 C 1S 0.00507 0.00987 0.01215 0.01547 0.01873 66 2S 0.06412 -0.00610 0.22450 0.30036 0.24471 67 2PX 0.04340 -0.03675 0.08099 -0.03888 -0.07003 68 2PY -0.02074 0.00007 -0.04600 0.02594 -0.05130 69 2PZ -0.07397 0.07987 0.03590 -0.01924 0.07458 70 3S -0.32284 -0.04027 -0.66248 -1.06568 -0.90849 71 3PX -0.25796 -0.23443 0.41593 0.78013 0.37773 72 3PY -0.00817 1.77346 -0.13998 0.09123 0.07290 73 3PZ 0.00738 -0.43298 -0.06942 0.08043 -0.69627 74 4XX 0.15449 0.16715 -0.13105 -0.04213 0.02603 75 4YY -0.00810 -0.02508 0.03527 0.01326 0.08433 76 4ZZ -0.14891 -0.10567 0.09729 0.03751 -0.09240 77 4XY -0.10645 -0.00771 -0.06092 0.10807 0.08861 78 4XZ 0.13201 -0.03071 0.05745 -0.04550 -0.12941 79 4YZ -0.18973 -0.05542 0.08884 -0.05183 -0.06818 80 8 H 1S -0.00609 -0.18128 0.09587 0.07167 -0.03621 81 2S 0.14131 -0.44150 0.04721 0.17520 -0.13579 82 9 C 1S 0.00507 -0.00987 0.01215 -0.01548 0.01872 83 2S 0.06416 0.00610 0.22448 -0.30053 0.24449 84 2PX 0.04341 0.03675 0.08099 0.03893 -0.07001 85 2PY 0.02073 0.00006 0.04600 0.02590 0.05132 86 2PZ -0.07396 -0.07986 0.03590 0.01919 0.07459 87 3S -0.32291 0.04030 -0.66241 1.06634 -0.90775 88 3PX -0.25802 0.23443 0.41596 -0.78040 0.37724 89 3PY 0.00825 1.77347 0.14006 0.09127 -0.07282 90 3PZ 0.00734 0.43297 -0.06939 -0.07996 -0.69634 91 4XX 0.15449 -0.16715 -0.13106 0.04211 0.02606 92 4YY -0.00809 0.02508 0.03527 -0.01332 0.08432 93 4ZZ -0.14892 0.10567 0.09730 -0.03745 -0.09243 94 4XY 0.10645 -0.00771 0.06092 0.10813 -0.08855 95 4XZ 0.13201 0.03070 0.05745 0.04558 -0.12938 96 4YZ 0.18972 -0.05542 -0.08884 -0.05187 0.06814 97 10 H 1S -0.00608 0.18128 0.09588 -0.07165 -0.03626 98 2S 0.14132 0.44150 0.04722 -0.17511 -0.13591 99 11 H 1S -0.12969 -0.22676 0.20373 0.00681 -0.11319 100 2S -0.05313 -0.33719 0.26308 0.14152 0.04847 101 12 H 1S -0.12965 0.22676 0.20374 -0.00672 -0.11319 102 2S -0.05307 0.33718 0.26309 -0.14155 0.04838 103 13 C 1S 0.02622 0.00139 -0.02749 -0.00130 0.02363 104 2S 0.20720 0.04904 -0.24044 -0.09397 0.14873 105 2PX -0.03449 -0.07916 -0.09248 0.01159 0.01585 106 2PY 0.02552 0.01980 0.00396 -0.00960 -0.00455 107 2PZ -0.05258 -0.04280 -0.07052 0.01856 0.15395 108 3S -0.83015 0.36862 1.19130 0.28615 -1.45237 109 3PX 0.00332 0.72362 0.11232 -0.23005 -0.04767 110 3PY 0.23951 0.01602 -0.33222 -0.10216 0.41034 111 3PZ 0.20053 -0.11415 -0.22562 -0.03267 0.34545 112 4XX 0.11459 -0.00425 -0.04482 0.00593 -0.02543 113 4YY 0.03054 0.00588 -0.02923 -0.00582 0.01739 114 4ZZ -0.10853 0.01006 0.02031 0.00334 0.00847 115 4XY 0.02548 0.00919 -0.00959 -0.01890 -0.04834 116 4XZ 0.03736 -0.05086 -0.05077 0.02372 -0.06502 117 4YZ 0.18545 0.01571 0.02145 0.00980 -0.09176 118 14 H 1S 0.16539 0.14186 -0.08944 -0.04448 0.12120 119 2S 0.04811 0.17007 -0.07695 -0.12155 0.06086 120 15 H 1S 0.17531 -0.13051 -0.05692 -0.00754 0.11145 121 2S 0.01143 -0.15079 -0.21667 0.00978 0.15174 122 16 C 1S 0.02622 -0.00139 -0.02749 0.00128 0.02363 123 2S 0.20716 -0.04906 -0.24043 0.09386 0.14880 124 2PX -0.03450 0.07917 -0.09247 -0.01161 0.01584 125 2PY -0.02552 0.01981 -0.00396 -0.00961 0.00455 126 2PZ -0.05257 0.04280 -0.07052 -0.01867 0.15394 127 3S -0.83008 -0.36856 1.19125 -0.28513 -1.45259 128 3PX 0.00331 -0.72363 0.11228 0.23008 -0.04753 129 3PY -0.23946 0.01603 0.33223 -0.10188 -0.41039 130 3PZ 0.20055 0.11413 -0.22563 0.03242 0.34548 131 4XX 0.11459 0.00425 -0.04482 -0.00591 -0.02543 132 4YY 0.03053 -0.00589 -0.02923 0.00581 0.01739 133 4ZZ -0.10853 -0.01006 0.02032 -0.00334 0.00846 134 4XY -0.02548 0.00919 0.00959 -0.01893 0.04833 135 4XZ 0.03736 0.05086 -0.05076 -0.02368 -0.06503 136 4YZ -0.18545 0.01571 -0.02145 0.00974 0.09177 137 17 H 1S 0.16538 -0.14186 -0.08945 0.04439 0.12123 138 2S 0.04809 -0.17009 -0.07696 0.12151 0.06094 139 18 H 1S 0.17530 0.13050 -0.05691 0.00746 0.11145 140 2S 0.01141 0.15079 -0.21666 -0.00989 0.15174 141 19 O 1S 0.00323 0.01826 0.00800 0.01340 -0.02292 142 2S -0.00561 0.25286 -0.02546 0.15229 -0.29495 143 2PX -0.15175 -0.33711 -0.36426 -0.05121 0.01958 144 2PY -0.02574 0.19482 0.09166 0.04121 -0.04653 145 2PZ -0.16742 0.26160 0.06041 -0.09359 0.08206 146 3S -0.14640 -0.80502 -0.34018 -0.70624 1.07918 147 3PX 0.32700 1.14604 1.13866 -0.06169 0.08879 148 3PY -0.00609 -0.79654 -0.49074 -0.08233 0.25233 149 3PZ 0.38070 -0.92663 -0.39664 0.43366 -0.21636 150 4XX -0.08731 0.06795 0.02586 0.18659 -0.10144 151 4YY -0.01780 0.17929 -0.05960 0.01680 -0.03734 152 4ZZ 0.11038 -0.03942 0.04396 -0.07889 -0.10448 153 4XY -0.08235 -0.08081 -0.10289 -0.26938 0.08042 154 4XZ -0.09743 0.04228 0.06770 -0.04355 0.02489 155 4YZ -0.11393 0.05692 0.02284 -0.21742 -0.02706 156 20 O 1S 0.00323 -0.01826 0.00800 -0.01339 -0.02293 157 2S -0.00563 -0.25286 -0.02545 -0.15208 -0.29503 158 2PX -0.15176 0.33712 -0.36426 0.05120 0.01962 159 2PY 0.02575 0.19482 -0.09166 0.04118 0.04656 160 2PZ -0.16742 -0.26160 0.06040 0.09353 0.08211 161 3S -0.14635 0.80505 -0.34019 0.70547 1.07960 162 3PX 0.32699 -1.14609 1.13863 0.06162 0.08880 163 3PY 0.00606 -0.79654 0.49072 -0.08216 -0.25239 164 3PZ 0.38070 0.92665 -0.39661 -0.43350 -0.21664 165 4XX -0.08732 -0.06795 0.02587 -0.18652 -0.10156 166 4YY -0.01781 -0.17929 -0.05960 -0.01677 -0.03734 167 4ZZ 0.11038 0.03941 0.04396 0.07896 -0.10442 168 4XY 0.08235 -0.08081 0.10289 -0.26932 -0.08061 169 4XZ -0.09743 -0.04227 0.06769 0.04353 0.02491 170 4YZ 0.11392 0.05692 -0.02283 -0.21743 0.02692 171 21 C 1S -0.00618 0.00000 -0.05684 0.00000 -0.01392 172 2S -0.18993 0.00003 -0.86704 0.00002 -0.07636 173 2PX -0.00946 0.00000 0.00349 0.00003 -0.09804 174 2PY 0.00000 -0.24663 0.00000 0.04937 0.00002 175 2PZ 0.01136 0.00000 -0.00953 0.00001 -0.00771 176 3S 0.35505 -0.00008 3.33258 0.00003 -0.09111 177 3PX -0.20180 -0.00002 0.06632 -0.00013 0.37085 178 3PY -0.00001 -1.43272 -0.00002 0.07983 0.00002 179 3PZ -0.33875 0.00000 -0.51493 -0.00014 0.38663 180 4XX -0.13367 0.00000 -0.08174 -0.00002 0.06435 181 4YY 0.03340 0.00000 0.07175 0.00003 -0.08707 182 4ZZ 0.07886 0.00000 0.01535 0.00000 -0.00564 183 4XY 0.00000 -0.13385 0.00000 0.37362 0.00012 184 4XZ 0.03232 0.00000 -0.04733 0.00002 -0.05189 185 4YZ 0.00001 0.17721 0.00000 0.39239 0.00013 186 22 H 1S 0.09213 0.00001 -0.28900 0.00003 -0.09468 187 2S -0.04111 0.00001 -0.25160 0.00006 -0.15872 188 23 H 1S -0.06762 0.00001 -0.35701 -0.00002 0.06223 189 2S -0.09452 0.00001 -0.45958 -0.00008 0.22567 121 122 123 124 125 V V V V V Eigenvalues -- 1.53244 1.58331 1.60899 1.62664 1.63874 1 1 C 1S 0.00756 -0.00324 -0.01476 0.01657 -0.00160 2 2S 0.30218 0.00712 -0.30086 0.27570 -0.30636 3 2PX -0.16144 -0.12755 0.11912 -0.04511 0.16402 4 2PY -0.06757 0.01351 -0.04026 0.05794 0.11940 5 2PZ 0.08336 -0.03525 0.03220 0.11674 -0.13246 6 3S 0.15492 0.25106 1.57522 -1.76234 -0.56651 7 3PX 0.37007 -0.24717 -0.92428 1.04132 -0.34943 8 3PY 0.49357 -0.01797 -0.79619 1.15975 -0.85688 9 3PZ -0.07324 0.05645 0.35766 -0.67315 0.24012 10 4XX -0.10803 -0.07670 0.06830 0.24413 -0.07411 11 4YY 0.05956 -0.00545 0.01692 -0.03337 -0.01282 12 4ZZ 0.02655 0.08307 -0.08310 -0.21927 0.10221 13 4XY -0.01162 -0.18237 -0.02666 -0.01144 0.06178 14 4XZ -0.09618 0.09031 0.09466 0.12508 -0.03474 15 4YZ 0.16890 -0.17823 -0.06146 -0.03662 -0.04652 16 2 C 1S 0.02480 0.06380 -0.00145 0.00183 -0.04100 17 2S 0.25597 0.69721 -0.14805 0.23027 -0.45453 18 2PX 0.01908 0.03988 -0.00372 0.03433 -0.06257 19 2PY 0.04103 -0.00764 0.03930 -0.05663 -0.06715 20 2PZ 0.00837 -0.05242 -0.03036 0.01276 -0.00162 21 3S -0.89444 -2.81486 -0.54878 0.38543 1.76495 22 3PX -0.40154 0.81443 -0.31524 -0.00096 0.29048 23 3PY -0.31990 0.00990 0.34987 -0.41268 0.60029 24 3PZ -0.24280 0.61510 -0.61749 0.08860 -0.06714 25 4XX 0.06055 -0.00950 -0.10583 -0.22574 0.08621 26 4YY 0.03787 0.02312 -0.00924 0.04345 -0.07218 27 4ZZ -0.07699 0.03996 0.10350 0.19466 -0.03820 28 4XY -0.02740 0.15287 0.16100 -0.04469 0.14691 29 4XZ 0.04535 -0.13971 -0.16005 -0.04618 -0.13669 30 4YZ 0.00090 -0.03044 0.18713 0.26886 -0.09671 31 3 C 1S 0.02480 0.06380 0.00145 -0.00183 -0.04100 32 2S 0.25595 0.69722 0.14803 -0.23024 -0.45455 33 2PX 0.01908 0.03988 0.00372 -0.03433 -0.06258 34 2PY -0.04104 0.00764 0.03930 -0.05663 0.06714 35 2PZ 0.00837 -0.05242 0.03037 -0.01276 -0.00163 36 3S -0.89447 -2.81480 0.54886 -0.38550 1.76492 37 3PX -0.40156 0.81443 0.31521 0.00097 0.29048 38 3PY 0.31988 -0.00985 0.34985 -0.41261 -0.60032 39 3PZ -0.24284 0.61512 0.61745 -0.08856 -0.06714 40 4XX 0.06055 -0.00950 0.10584 0.22572 0.08621 41 4YY 0.03787 0.02312 0.00924 -0.04343 -0.07218 42 4ZZ -0.07699 0.03995 -0.10352 -0.19466 -0.03821 43 4XY 0.02740 -0.15286 0.16100 -0.04467 -0.14692 44 4XZ 0.04535 -0.13970 0.16005 0.04618 -0.13668 45 4YZ -0.00091 0.03044 0.18713 0.26885 0.09672 46 4 C 1S 0.00755 -0.00323 0.01476 -0.01657 -0.00161 47 2S 0.30216 0.00715 0.30087 -0.27569 -0.30639 48 2PX -0.16143 -0.12756 -0.11912 0.04511 0.16402 49 2PY 0.06757 -0.01351 -0.04026 0.05795 -0.11940 50 2PZ 0.08336 -0.03524 -0.03220 -0.11674 -0.13246 51 3S 0.15504 0.25085 -1.57524 1.76238 -0.56636 52 3PX 0.37001 -0.24709 0.92430 -1.04129 -0.34952 53 3PY -0.49351 0.01787 -0.79619 1.15970 0.85698 54 3PZ -0.07319 0.05640 -0.35764 0.67309 0.24013 55 4XX -0.10803 -0.07670 -0.06830 -0.24411 -0.07412 56 4YY 0.05956 -0.00545 -0.01692 0.03336 -0.01282 57 4ZZ 0.02655 0.08306 0.08311 0.21925 0.10221 58 4XY 0.01162 0.18237 -0.02667 -0.01145 -0.06178 59 4XZ -0.09618 0.09030 -0.09467 -0.12508 -0.03474 60 4YZ -0.16890 0.17823 -0.06148 -0.03660 0.04652 61 5 H 1S -0.06311 0.14050 0.14794 -0.25829 0.18379 62 2S -0.26592 0.05905 0.32798 -0.48081 0.40237 63 6 H 1S -0.06310 0.14049 -0.14794 0.25826 0.18381 64 2S -0.26589 0.05901 -0.32798 0.48078 0.40240 65 7 C 1S 0.02076 -0.06969 0.03398 -0.00463 0.03851 66 2S 0.36673 -0.82505 0.34006 0.00219 0.65704 67 2PX -0.05893 0.03016 0.03611 0.02781 0.08032 68 2PY -0.06479 0.04416 0.05921 -0.01740 -0.08675 69 2PZ 0.19181 0.02978 -0.07423 -0.11862 0.10712 70 3S -0.92248 3.39723 -0.86510 -0.51843 -1.50789 71 3PX 0.57257 0.07305 -1.06177 0.12812 0.00821 72 3PY -0.02994 0.97212 0.26214 0.26216 -0.24862 73 3PZ -0.73189 0.37293 0.92724 0.50258 -0.23950 74 4XX 0.13736 0.07082 0.07260 -0.03294 0.00334 75 4YY 0.06346 -0.06008 -0.04484 -0.00284 0.05006 76 4ZZ -0.20000 -0.05308 0.03337 0.01619 -0.03313 77 4XY 0.10077 0.00755 -0.15271 -0.04271 0.04890 78 4XZ 0.05020 -0.04642 -0.00296 -0.02552 -0.00389 79 4YZ -0.17304 0.02561 -0.14534 -0.02068 0.04013 80 8 H 1S 0.01447 -0.33315 0.19273 0.09847 0.19476 81 2S -0.21495 -0.34828 0.33420 0.22150 0.12190 82 9 C 1S 0.02076 -0.06970 -0.03397 0.00463 0.03851 83 2S 0.36675 -0.82505 -0.34002 -0.00222 0.65704 84 2PX -0.05893 0.03016 -0.03612 -0.02781 0.08032 85 2PY 0.06479 -0.04415 0.05922 -0.01741 0.08675 86 2PZ 0.19181 0.02978 0.07424 0.11863 0.10712 87 3S -0.92254 3.39721 0.86493 0.51855 -1.50785 88 3PX 0.57254 0.07309 1.06182 -0.12816 0.00815 89 3PY 0.02992 -0.97212 0.26216 0.26212 0.24863 90 3PZ -0.73186 0.37291 -0.92727 -0.50259 -0.23949 91 4XX 0.13736 0.07082 -0.07259 0.03293 0.00335 92 4YY 0.06346 -0.06008 0.04484 0.00285 0.05005 93 4ZZ -0.20000 -0.05308 -0.03338 -0.01619 -0.03313 94 4XY -0.10077 -0.00756 -0.15270 -0.04272 -0.04889 95 4XZ 0.05021 -0.04642 0.00297 0.02550 -0.00389 96 4YZ 0.17304 -0.02561 -0.14534 -0.02068 -0.04013 97 10 H 1S 0.01447 -0.33316 -0.19271 -0.09848 0.19476 98 2S -0.21495 -0.34829 -0.33419 -0.22152 0.12190 99 11 H 1S 0.17010 0.31373 0.03014 -0.03993 -0.29756 100 2S 0.20296 0.18941 0.08428 -0.09519 -0.36687 101 12 H 1S 0.17010 0.31372 -0.03015 0.03995 -0.29756 102 2S 0.20297 0.18940 -0.08430 0.09522 -0.36686 103 13 C 1S -0.04700 -0.00603 0.05354 -0.02037 0.01565 104 2S -0.68487 -0.01422 0.70417 -0.31011 0.20737 105 2PX 0.07168 0.05421 0.00954 0.16869 0.09874 106 2PY -0.11413 0.03489 -0.02332 -0.05803 0.01239 107 2PZ 0.10789 -0.02145 -0.04499 0.06558 0.03701 108 3S 1.48834 0.33415 -2.69396 1.00607 -0.66860 109 3PX -0.11806 -0.16291 -0.47278 -1.02083 -0.59411 110 3PY -0.17010 -0.16134 -0.58842 0.20913 0.24939 111 3PZ -0.36438 -0.10249 0.21039 -0.30684 0.04435 112 4XX 0.00013 -0.04104 -0.01427 -0.02074 -0.09397 113 4YY -0.04115 -0.05774 -0.02098 -0.03236 -0.01763 114 4ZZ -0.02415 0.10929 0.06458 0.05046 0.11902 115 4XY 0.02638 0.12098 -0.06030 0.04474 0.34922 116 4XZ 0.03827 0.19213 -0.06462 0.14662 0.25489 117 4YZ -0.08909 -0.00334 -0.12820 -0.10701 -0.08620 118 14 H 1S -0.16282 -0.03247 0.12250 -0.25895 -0.04851 119 2S -0.27151 -0.05509 0.00571 -0.30182 -0.12098 120 15 H 1S -0.18436 -0.08212 0.31389 -0.00719 0.17533 121 2S -0.03832 0.00477 0.24226 0.32372 0.32416 122 16 C 1S -0.04699 -0.00603 -0.05355 0.02037 0.01565 123 2S -0.68483 -0.01423 -0.70419 0.31009 0.20740 124 2PX 0.07168 0.05421 -0.00954 -0.16870 0.09874 125 2PY 0.11413 -0.03488 -0.02331 -0.05803 -0.01239 126 2PZ 0.10789 -0.02145 0.04499 -0.06557 0.03701 127 3S 1.48819 0.33421 2.69399 -1.00606 -0.66869 128 3PX -0.11805 -0.16292 0.47276 1.02087 -0.59408 129 3PY 0.17012 0.16133 -0.58843 0.20914 -0.24936 130 3PZ -0.36437 -0.10250 -0.21039 0.30683 0.04437 131 4XX 0.00013 -0.04104 0.01427 0.02074 -0.09398 132 4YY -0.04115 -0.05774 0.02098 0.03236 -0.01762 133 4ZZ -0.02415 0.10929 -0.06458 -0.05046 0.11901 134 4XY -0.02637 -0.12098 -0.06031 0.04474 -0.34921 135 4XZ 0.03826 0.19214 0.06462 -0.14663 0.25489 136 4YZ 0.08910 0.00334 -0.12820 -0.10701 0.08620 137 17 H 1S -0.16280 -0.03248 -0.12250 0.25895 -0.04850 138 2S -0.27150 -0.05509 -0.00572 0.30184 -0.12097 139 18 H 1S -0.18435 -0.08213 -0.31389 0.00718 0.17534 140 2S -0.03832 0.00477 -0.24225 -0.32374 0.32415 141 19 O 1S -0.01484 0.01745 -0.02785 0.01626 -0.01705 142 2S -0.12347 0.20307 -0.51165 0.42448 -0.17162 143 2PX -0.05338 0.08216 -0.09568 0.07848 -0.02637 144 2PY 0.06410 -0.08207 -0.06556 0.10127 0.01917 145 2PZ 0.05801 -0.15354 0.01399 0.06728 0.08569 146 3S 0.57048 -0.82103 1.46830 -0.88751 0.66928 147 3PX 0.52507 -0.73368 0.50094 -0.07114 0.31262 148 3PY -0.17955 0.31061 0.18261 -0.34061 -0.02455 149 3PZ -0.17582 0.64838 -0.08365 -0.07536 -0.28150 150 4XX -0.24631 0.03463 -0.15759 0.03701 -0.08353 151 4YY 0.09687 0.16978 -0.12954 0.19639 -0.06417 152 4ZZ 0.01125 -0.04056 -0.06958 0.04049 -0.01233 153 4XY 0.00862 0.03810 -0.11074 0.05195 -0.01193 154 4XZ -0.16688 -0.10264 0.13875 -0.17518 0.01728 155 4YZ -0.16595 -0.03837 -0.17193 -0.01028 -0.04736 156 20 O 1S -0.01484 0.01746 0.02785 -0.01626 -0.01705 157 2S -0.12348 0.20310 0.51161 -0.42442 -0.17166 158 2PX -0.05338 0.08216 0.09568 -0.07849 -0.02638 159 2PY -0.06410 0.08206 -0.06556 0.10126 -0.01916 160 2PZ 0.05801 -0.15354 -0.01398 -0.06729 0.08569 161 3S 0.57051 -0.82113 -1.46817 0.88729 0.66938 162 3PX 0.52509 -0.73370 -0.50090 0.07114 0.31264 163 3PY 0.17955 -0.31058 0.18260 -0.34056 0.02452 164 3PZ -0.17582 0.64839 0.08362 0.07539 -0.28151 165 4XX -0.24632 0.03464 0.15757 -0.03698 -0.08354 166 4YY 0.09686 0.16979 0.12953 -0.19636 -0.06418 167 4ZZ 0.01125 -0.04056 0.06958 -0.04050 -0.01233 168 4XY -0.00861 -0.03810 -0.11074 0.05195 0.01193 169 4XZ -0.16687 -0.10265 -0.13875 0.17517 0.01729 170 4YZ 0.16596 0.03837 -0.17192 -0.01029 0.04737 171 21 C 1S -0.02885 0.03344 0.00000 0.00000 -0.01565 172 2S -0.18781 0.30361 0.00000 -0.00002 -0.11464 173 2PX 0.04607 0.00890 0.00000 0.00000 -0.00574 174 2PY 0.00000 0.00000 0.00072 -0.10596 0.00000 175 2PZ 0.05506 0.13304 0.00000 0.00000 -0.02826 176 3S 1.02696 -1.63366 0.00001 0.00009 0.53269 177 3PX 0.20953 -0.39449 0.00001 0.00000 0.17251 178 3PY 0.00000 0.00001 0.01384 -0.22950 0.00000 179 3PZ -0.32841 -0.30601 0.00001 -0.00004 0.24481 180 4XX -0.09583 0.01813 0.00000 0.00000 -0.02911 181 4YY -0.02133 -0.06802 0.00000 0.00000 -0.01041 182 4ZZ 0.08228 0.02554 0.00000 0.00000 0.03839 183 4XY 0.00000 0.00000 0.08545 0.00591 0.00000 184 4XZ -0.17790 -0.08138 0.00000 -0.00001 0.00576 185 4YZ 0.00000 0.00000 0.09898 0.05065 0.00000 186 22 H 1S -0.15059 0.23801 -0.00001 0.00000 -0.12959 187 2S 0.06929 0.37917 -0.00001 0.00000 -0.24051 188 23 H 1S 0.00763 0.09781 0.00000 -0.00001 0.00857 189 2S -0.09041 -0.00274 0.00001 -0.00002 0.03408 126 127 128 129 130 V V V V V Eigenvalues -- 1.67144 1.69920 1.71229 1.74328 1.76614 1 1 C 1S -0.00257 0.00020 0.00299 0.00001 -0.00169 2 2S -0.14277 0.02480 0.18683 0.01351 -0.21011 3 2PX 0.12266 -0.04826 -0.07554 -0.04245 0.01711 4 2PY -0.07958 0.03799 0.06466 0.06431 0.00551 5 2PZ -0.02158 -0.03807 0.09812 0.01522 -0.03362 6 3S 0.24158 -0.11157 -0.20949 -0.51092 0.08620 7 3PX 0.08699 -0.00922 -0.02921 0.36346 -0.40804 8 3PY 0.32752 -0.20300 -0.19075 0.43176 -0.39017 9 3PZ -0.09769 0.16159 -0.13226 -0.09662 0.23825 10 4XX 0.14425 -0.29575 0.08063 -0.05889 -0.02128 11 4YY -0.06801 0.01884 0.06295 -0.04206 -0.05052 12 4ZZ -0.04547 0.27182 -0.15324 0.08849 0.08142 13 4XY 0.11373 0.00530 0.02242 0.03910 -0.17333 14 4XZ -0.10015 -0.15692 0.30306 -0.03243 -0.02043 15 4YZ 0.05356 0.00597 -0.00903 -0.05191 0.00458 16 2 C 1S -0.00807 -0.01194 -0.01341 0.00958 -0.02212 17 2S 0.03900 -0.11106 -0.12222 0.08798 -0.07614 18 2PX -0.12344 -0.04294 0.06681 0.00325 -0.05611 19 2PY 0.04250 -0.06069 -0.08044 0.01874 -0.15499 20 2PZ -0.04435 -0.13114 -0.10778 -0.06497 0.18117 21 3S 0.14796 0.50766 0.61864 -0.22122 0.61681 22 3PX 0.11524 -0.16468 -0.18882 -0.05146 -0.07478 23 3PY -0.46770 0.39485 0.44731 -0.32979 0.96840 24 3PZ -0.04155 -0.05559 0.32792 -0.49456 -0.05169 25 4XX -0.15827 0.00514 -0.11706 -0.10028 0.12951 26 4YY 0.09022 -0.04565 -0.05693 -0.01556 -0.05625 27 4ZZ 0.06085 0.03497 0.17357 0.11613 -0.10569 28 4XY -0.17761 -0.10320 0.07669 -0.09403 -0.03118 29 4XZ -0.04541 0.02939 0.03244 0.19233 0.00554 30 4YZ 0.07865 -0.28565 -0.11008 0.13600 0.11824 31 3 C 1S -0.00807 -0.01194 -0.01341 -0.00958 -0.02212 32 2S 0.03904 -0.11108 -0.12220 -0.08796 -0.07615 33 2PX -0.12343 -0.04294 0.06682 -0.00327 -0.05611 34 2PY -0.04249 0.06068 0.08044 0.01874 0.15499 35 2PZ -0.04435 -0.13114 -0.10778 0.06496 0.18117 36 3S 0.14799 0.50771 0.61861 0.22114 0.61688 37 3PX 0.11524 -0.16468 -0.18883 0.05149 -0.07479 38 3PY 0.46774 -0.39481 -0.44732 -0.32974 -0.96837 39 3PZ -0.04156 -0.05559 0.32793 0.49458 -0.05168 40 4XX -0.15828 0.00514 -0.11706 0.10026 0.12952 41 4YY 0.09022 -0.04564 -0.05693 0.01557 -0.05625 42 4ZZ 0.06087 0.03496 0.17357 -0.11612 -0.10570 43 4XY 0.17762 0.10321 -0.07669 -0.09402 0.03120 44 4XZ -0.04540 0.02939 0.03245 -0.19234 0.00554 45 4YZ -0.07867 0.28565 0.11008 0.13600 -0.11824 46 4 C 1S -0.00257 0.00020 0.00299 -0.00001 -0.00169 47 2S -0.14274 0.02481 0.18684 -0.01352 -0.21008 48 2PX 0.12265 -0.04826 -0.07555 0.04245 0.01711 49 2PY 0.07957 -0.03799 -0.06466 0.06431 -0.00551 50 2PZ -0.02158 -0.03807 0.09813 -0.01522 -0.03362 51 3S 0.24138 -0.11169 -0.20951 0.51094 0.08601 52 3PX 0.08713 -0.00919 -0.02918 -0.36346 -0.40795 53 3PY -0.32767 0.20296 0.19071 0.43173 0.39009 54 3PZ -0.09775 0.16157 -0.13229 0.09659 0.23819 55 4XX 0.14426 -0.29575 0.08063 0.05891 -0.02127 56 4YY -0.06802 0.01884 0.06295 0.04206 -0.05052 57 4ZZ -0.04548 0.27182 -0.15324 -0.08851 0.08142 58 4XY -0.11373 -0.00531 -0.02241 0.03912 0.17333 59 4XZ -0.10015 -0.15693 0.30307 0.03243 -0.02045 60 4YZ -0.05355 -0.00597 0.00902 -0.05192 -0.00458 61 5 H 1S -0.22169 0.08166 0.09554 -0.10458 0.24968 62 2S -0.13455 0.08317 0.06478 -0.18046 0.19289 63 6 H 1S -0.22172 0.08166 0.09553 0.10458 0.24966 64 2S -0.13461 0.08316 0.06476 0.18045 0.19286 65 7 C 1S 0.00514 0.00108 0.00756 0.04826 0.00323 66 2S 0.06254 -0.24185 0.05769 0.47212 -0.16450 67 2PX 0.08482 -0.06135 0.07117 0.02727 -0.02062 68 2PY 0.11576 0.19456 0.07993 0.08869 0.09541 69 2PZ 0.09400 -0.05832 -0.00057 0.00129 -0.09600 70 3S 0.05303 -0.16659 -0.36291 -2.23745 0.07156 71 3PX -0.50352 0.06131 0.01502 -0.08376 -0.16700 72 3PY -0.02501 -0.55263 -0.37488 0.36891 -0.41416 73 3PZ -0.21105 0.09331 -0.06722 0.02498 0.39075 74 4XX -0.09899 -0.02064 -0.04945 0.13481 0.04575 75 4YY 0.20033 0.07526 0.09366 -0.01875 -0.03125 76 4ZZ -0.10183 -0.02777 -0.05921 -0.09311 -0.00135 77 4XY 0.05219 -0.21081 0.20367 0.22634 -0.08226 78 4XZ -0.21502 -0.00545 -0.03304 0.01704 0.08097 79 4YZ -0.03414 -0.24263 -0.17577 -0.19179 -0.10084 80 8 H 1S -0.00694 -0.02791 0.01432 0.21234 0.05347 81 2S -0.13174 0.12116 0.06316 0.17246 0.18141 82 9 C 1S 0.00514 0.00108 0.00756 -0.04826 0.00322 83 2S 0.06256 -0.24187 0.05771 -0.47211 -0.16453 84 2PX 0.08483 -0.06136 0.07117 -0.02725 -0.02062 85 2PY -0.11575 -0.19456 -0.07993 0.08869 -0.09540 86 2PZ 0.09399 -0.05831 -0.00058 -0.00128 -0.09599 87 3S 0.05291 -0.16653 -0.36303 2.23749 0.07166 88 3PX -0.50348 0.06132 0.01506 0.08373 -0.16699 89 3PY 0.02500 0.55265 0.37486 0.36888 0.41420 90 3PZ -0.21104 0.09326 -0.06720 -0.02502 0.39069 91 4XX -0.09899 -0.02064 -0.04945 -0.13482 0.04575 92 4YY 0.20033 0.07526 0.09366 0.01877 -0.03125 93 4ZZ -0.10184 -0.02778 -0.05921 0.09310 -0.00135 94 4XY -0.05220 0.21082 -0.20368 0.22635 0.08228 95 4XZ -0.21503 -0.00546 -0.03303 -0.01706 0.08097 96 4YZ 0.03414 0.24262 0.17577 -0.19178 0.10083 97 10 H 1S -0.00693 -0.02792 0.01433 -0.21235 0.05345 98 2S -0.13172 0.12114 0.06318 -0.17248 0.18138 99 11 H 1S 0.04331 -0.11242 -0.11677 -0.13022 -0.21873 100 2S 0.16650 -0.19157 -0.22143 -0.13641 -0.45008 101 12 H 1S 0.04330 -0.11242 -0.11678 0.13023 -0.21872 102 2S 0.16649 -0.19158 -0.22143 0.13643 -0.45009 103 13 C 1S 0.00373 0.01294 0.00709 0.05496 0.02619 104 2S -0.08105 0.30645 -0.08909 0.65048 0.36099 105 2PX 0.00023 0.01996 -0.05483 -0.05459 -0.01049 106 2PY 0.00509 0.16766 0.04660 -0.05848 -0.11476 107 2PZ 0.03432 -0.05641 0.19567 -0.04865 -0.13343 108 3S 0.02643 -0.34511 -0.31543 -2.32092 -0.75382 109 3PX -0.12403 0.02897 0.21039 0.55526 0.10789 110 3PY -0.08047 -0.13043 0.22379 -0.30999 0.40040 111 3PZ -0.01472 0.08887 -0.15636 0.30674 0.22595 112 4XX 0.01861 -0.03180 -0.09767 -0.01733 -0.14445 113 4YY 0.05145 -0.10575 -0.16892 -0.02962 0.25849 114 4ZZ -0.06309 0.12122 0.28395 0.07869 -0.09820 115 4XY 0.15453 -0.06307 -0.05943 0.05627 -0.04650 116 4XZ 0.12711 -0.04607 -0.07134 0.02080 -0.04778 117 4YZ 0.13722 0.20390 -0.18082 -0.11552 -0.33169 118 14 H 1S -0.04465 0.12011 0.02876 0.27074 0.08714 119 2S -0.01716 -0.02475 0.21422 0.35537 0.16121 120 15 H 1S 0.06141 0.07453 -0.01825 0.05765 0.06097 121 2S 0.01003 0.00769 0.01420 -0.03043 0.03943 122 16 C 1S 0.00373 0.01294 0.00709 -0.05497 0.02619 123 2S -0.08106 0.30647 -0.08910 -0.65053 0.36100 124 2PX 0.00024 0.01996 -0.05482 0.05459 -0.01049 125 2PY -0.00509 -0.16767 -0.04659 -0.05848 0.11476 126 2PZ 0.03433 -0.05641 0.19567 0.04866 -0.13343 127 3S 0.02646 -0.34517 -0.31539 2.32100 -0.75388 128 3PX -0.12408 0.02896 0.21037 -0.55529 0.10784 129 3PY 0.08045 0.13044 -0.22381 -0.30998 -0.40038 130 3PZ -0.01474 0.08887 -0.15636 -0.30676 0.22596 131 4XX 0.01861 -0.03180 -0.09767 0.01734 -0.14445 132 4YY 0.05144 -0.10576 -0.16891 0.02960 0.25850 133 4ZZ -0.06309 0.12123 0.28394 -0.07867 -0.09821 134 4XY -0.15454 0.06307 0.05943 0.05626 0.04650 135 4XZ 0.12712 -0.04607 -0.07133 -0.02080 -0.04777 136 4YZ -0.13721 -0.20390 0.18083 -0.11553 0.33168 137 17 H 1S -0.04466 0.12011 0.02875 -0.27075 0.08715 138 2S -0.01717 -0.02476 0.21421 -0.35538 0.16119 139 18 H 1S 0.06140 0.07454 -0.01825 -0.05765 0.06099 140 2S 0.01006 0.00769 0.01420 0.03043 0.03944 141 19 O 1S 0.03841 0.00952 0.00852 -0.00467 0.03423 142 2S 0.54839 0.07281 0.24705 0.07787 0.50057 143 2PX -0.04158 -0.03062 0.02664 0.06247 -0.00658 144 2PY 0.07896 0.02468 0.06964 0.08912 0.03935 145 2PZ -0.05531 0.01548 0.00623 -0.09216 -0.01358 146 3S -1.85072 -0.28610 -0.60731 -0.16106 -1.69221 147 3PX 0.14592 0.12739 0.26990 -0.46632 0.10130 148 3PY -0.61562 -0.23972 -0.37689 -0.00152 -0.57934 149 3PZ 0.05544 -0.06651 -0.21000 0.31508 -0.10255 150 4XX 0.25000 -0.03037 0.05056 0.16059 0.09455 151 4YY 0.23807 0.01266 0.02202 -0.28747 0.18157 152 4ZZ -0.10102 0.08506 0.07447 0.13184 0.06036 153 4XY 0.01751 0.00057 -0.04516 -0.08944 0.04152 154 4XZ -0.06138 -0.08133 -0.06243 -0.07763 -0.15949 155 4YZ 0.12494 0.05386 0.10392 0.15934 0.08191 156 20 O 1S 0.03841 0.00952 0.00852 0.00466 0.03423 157 2S 0.54844 0.07281 0.24707 -0.07789 0.50057 158 2PX -0.04156 -0.03062 0.02664 -0.06246 -0.00658 159 2PY -0.07897 -0.02468 -0.06965 0.08912 -0.03934 160 2PZ -0.05531 0.01548 0.00622 0.09216 -0.01357 161 3S -1.85083 -0.28609 -0.60737 0.16113 -1.69221 162 3PX 0.14588 0.12739 0.26988 0.46629 0.10131 163 3PY 0.61564 0.23971 0.37690 -0.00156 0.57932 164 3PZ 0.05545 -0.06652 -0.20999 -0.31505 -0.10256 165 4XX 0.25001 -0.03037 0.05057 -0.16060 0.09454 166 4YY 0.23808 0.01266 0.02202 0.28746 0.18158 167 4ZZ -0.10101 0.08506 0.07448 -0.13185 0.06035 168 4XY -0.01752 -0.00057 0.04515 -0.08944 -0.04153 169 4XZ -0.06141 -0.08132 -0.06244 0.07764 -0.15948 170 4YZ -0.12495 -0.05386 -0.10393 0.15934 -0.08190 171 21 C 1S -0.03250 -0.00025 -0.01609 0.00000 -0.02642 172 2S -0.44320 -0.11400 -0.17803 0.00002 -0.49073 173 2PX 0.05838 -0.03869 0.08617 0.00000 -0.01178 174 2PY 0.00000 0.00000 0.00000 0.13668 0.00000 175 2PZ -0.03686 -0.02615 -0.08865 0.00000 -0.07848 176 3S 2.19373 0.50864 1.30364 -0.00008 2.12014 177 3PX 0.26629 0.07351 0.01526 -0.00001 0.27462 178 3PY -0.00001 0.00000 0.00000 0.44925 0.00000 179 3PZ -0.52964 -0.24569 -0.18290 0.00001 -0.47718 180 4XX 0.01950 0.02747 -0.10729 0.00000 0.06212 181 4YY 0.07331 0.05068 0.22694 0.00000 0.13449 182 4ZZ -0.10048 -0.05995 -0.12580 0.00000 -0.15153 183 4XY 0.00000 0.00000 0.00000 -0.06907 0.00000 184 4XZ -0.12534 -0.02147 0.10767 0.00000 -0.04707 185 4YZ 0.00000 0.00000 0.00000 -0.23093 0.00000 186 22 H 1S -0.06412 0.03967 0.00395 0.00001 0.01653 187 2S -0.12925 0.06293 -0.16082 0.00001 -0.20809 188 23 H 1S -0.18016 -0.08943 -0.09804 0.00001 -0.25364 189 2S -0.27360 -0.03959 -0.20124 0.00001 -0.19963 131 132 133 134 135 V V V V V Eigenvalues -- 1.77146 1.78118 1.83546 1.83724 1.87127 1 1 C 1S 0.00419 -0.00752 0.00544 -0.04942 -0.00914 2 2S 0.25882 -0.28126 0.16760 -0.48038 -0.01183 3 2PX -0.05915 0.05817 -0.03061 0.02681 -0.02370 4 2PY 0.02823 0.04737 0.03860 -0.14385 0.03808 5 2PZ -0.02686 -0.03441 0.01270 0.01719 0.06248 6 3S -0.23284 0.51267 -0.12651 3.76202 -0.00464 7 3PX 0.44450 -0.08361 0.25158 -2.18030 0.06407 8 3PY 0.18446 -0.33375 0.03798 -1.74009 -0.05223 9 3PZ -0.09509 -0.04281 -0.13654 0.93106 -0.10102 10 4XX -0.23538 0.00831 -0.07650 -0.06225 -0.08452 11 4YY 0.06182 -0.03547 0.08620 0.08694 0.09014 12 4ZZ 0.17699 0.02469 -0.00755 0.02473 -0.06975 13 4XY 0.20091 0.04647 0.18600 0.00895 0.03907 14 4XZ -0.07003 0.00696 0.16641 0.29523 0.08305 15 4YZ -0.13121 -0.04633 -0.15009 -0.00806 0.08978 16 2 C 1S -0.00743 -0.01891 -0.03001 0.01359 -0.02106 17 2S -0.09753 -0.01813 -0.04482 0.17369 -0.25957 18 2PX 0.20876 -0.17161 0.19880 -0.07661 0.00366 19 2PY 0.03465 -0.02179 -0.08526 -0.12673 -0.00551 20 2PZ 0.00684 -0.08243 -0.06075 0.03846 -0.08510 21 3S 0.44590 0.61197 0.65605 -1.12961 0.96394 22 3PX -0.22990 0.47322 -0.31175 -0.19416 -0.26512 23 3PY -0.40796 -0.24419 0.00734 1.07214 -0.14196 24 3PZ -0.01716 0.09411 0.14321 0.59428 0.04600 25 4XX -0.02911 -0.18165 -0.01737 -0.07482 -0.10641 26 4YY 0.02961 -0.01767 0.05588 -0.10797 0.00742 27 4ZZ 0.02069 0.17390 -0.05861 0.19433 0.10580 28 4XY 0.13191 -0.24898 0.10679 0.28134 0.06774 29 4XZ 0.19901 0.06246 0.14257 0.04919 -0.03502 30 4YZ 0.06175 -0.05934 -0.04450 -0.16048 0.02565 31 3 C 1S -0.00743 0.01891 -0.03002 -0.01356 -0.02106 32 2S -0.09754 0.01813 -0.04497 -0.17365 -0.25956 33 2PX 0.20876 0.17161 0.19887 0.07643 0.00366 34 2PY -0.03466 -0.02180 0.08514 -0.12681 0.00552 35 2PZ 0.00685 0.08243 -0.06078 -0.03840 -0.08509 36 3S 0.44597 -0.61200 0.65707 1.12898 0.96387 37 3PX -0.22987 -0.47322 -0.31159 0.19445 -0.26515 38 3PY 0.40796 -0.24418 -0.00638 1.07215 0.14192 39 3PZ -0.01715 -0.09411 0.14267 -0.59443 0.04598 40 4XX -0.02911 0.18165 -0.01730 0.07483 -0.10640 41 4YY 0.02961 0.01767 0.05598 0.10791 0.00741 42 4ZZ 0.02069 -0.17390 -0.05879 -0.19426 0.10579 43 4XY -0.13189 -0.24898 -0.10654 0.28144 -0.06775 44 4XZ 0.19900 -0.06245 0.14252 -0.04933 -0.03500 45 4YZ -0.06174 -0.05934 0.04435 -0.16053 -0.02565 46 4 C 1S 0.00420 0.00752 0.00549 0.04941 -0.00914 47 2S 0.25883 0.28126 0.16806 0.48023 -0.01183 48 2PX -0.05915 -0.05817 -0.03064 -0.02678 -0.02371 49 2PY -0.02824 0.04737 -0.03873 -0.14381 -0.03808 50 2PZ -0.02686 0.03440 0.01269 -0.01720 0.06248 51 3S -0.23291 -0.51268 -0.12999 -3.76190 -0.00457 52 3PX 0.44454 0.08362 0.25359 2.18007 0.06403 53 3PY -0.18447 -0.33376 -0.03961 -1.74009 0.05225 54 3PZ -0.09509 0.04283 -0.13739 -0.93090 -0.10100 55 4XX -0.23537 -0.00832 -0.07645 0.06234 -0.08452 56 4YY 0.06182 0.03546 0.08613 -0.08701 0.09014 57 4ZZ 0.17698 -0.02467 -0.00758 -0.02474 -0.06975 58 4XY -0.20090 0.04647 -0.18598 0.00911 -0.03907 59 4XZ -0.07003 -0.00697 0.16614 -0.29537 0.08306 60 4YZ 0.13121 -0.04632 0.15008 -0.00821 -0.08979 61 5 H 1S -0.22082 -0.04203 -0.12920 0.41375 0.04593 62 2S -0.10696 0.02106 -0.06141 0.74430 -0.06066 63 6 H 1S -0.22083 0.04202 -0.12958 -0.41364 0.04593 64 2S -0.10697 -0.02106 -0.06210 -0.74425 -0.06065 65 7 C 1S -0.00513 -0.03749 0.02288 0.02817 0.00422 66 2S -0.13903 -0.24187 -0.00206 0.32042 0.46235 67 2PX -0.13199 0.12144 -0.22131 0.05378 0.03486 68 2PY -0.13519 -0.02727 0.10120 0.03387 -0.23723 69 2PZ -0.05664 0.06426 0.05741 -0.08284 0.04753 70 3S -0.13230 1.66835 -0.14710 -0.68603 -0.55490 71 3PX 0.25485 -1.32130 0.15843 -0.42524 -0.37777 72 3PY 0.02120 -0.19974 -0.05961 0.42281 0.31982 73 3PZ -0.12342 -0.42789 -0.12534 0.87875 -0.29829 74 4XX 0.16414 -0.04703 -0.14347 0.02877 0.22394 75 4YY -0.26594 0.03942 0.29788 -0.02184 -0.29737 76 4ZZ 0.08345 -0.00911 -0.11977 0.02569 -0.00407 77 4XY 0.26179 0.03261 -0.12637 0.11324 -0.29638 78 4XZ -0.01133 -0.34070 0.21963 0.03307 -0.11831 79 4YZ 0.01978 0.08699 0.12579 -0.07435 0.11911 80 8 H 1S -0.03198 -0.23244 0.11278 0.16033 0.03889 81 2S -0.06419 -0.28933 -0.06832 0.37784 -0.08965 82 9 C 1S -0.00514 0.03749 0.02285 -0.02819 0.00422 83 2S -0.13908 0.24186 -0.00234 -0.32041 0.46236 84 2PX -0.13199 -0.12144 -0.22136 -0.05358 0.03485 85 2PY 0.13520 -0.02727 -0.10117 0.03397 0.23723 86 2PZ -0.05664 -0.06426 0.05748 0.08280 0.04753 87 3S -0.13205 -1.66834 -0.14653 0.68616 -0.55493 88 3PX 0.25485 1.32132 0.15887 0.42512 -0.37775 89 3PY -0.02114 -0.19973 0.05999 0.42273 -0.31983 90 3PZ -0.12345 0.42790 -0.12617 -0.87864 -0.29828 91 4XX 0.16413 0.04703 -0.14350 -0.02864 0.22394 92 4YY -0.26594 -0.03943 0.29789 0.02157 -0.29737 93 4ZZ 0.08345 0.00912 -0.11978 -0.02558 -0.00407 94 4XY -0.26178 0.03260 0.12649 0.11312 0.29638 95 4XZ -0.01134 0.34069 0.21960 -0.03327 -0.11830 96 4YZ -0.01980 0.08699 -0.12587 -0.07424 -0.11911 97 10 H 1S -0.03201 0.23244 0.11264 -0.16043 0.03890 98 2S -0.06422 0.28934 -0.06867 -0.37778 -0.08965 99 11 H 1S 0.02609 -0.02102 -0.11544 0.04367 -0.07581 100 2S 0.12414 -0.05215 -0.04141 0.34454 -0.08299 101 12 H 1S 0.02610 0.02102 -0.11548 -0.04356 -0.07581 102 2S 0.12414 0.05216 -0.04172 -0.34449 -0.08298 103 13 C 1S 0.00580 -0.02509 0.00805 -0.08461 0.00076 104 2S 0.06783 -0.02988 0.00260 -0.77010 -0.02968 105 2PX -0.00979 -0.05246 -0.05563 -0.02351 -0.02716 106 2PY -0.01648 -0.01070 -0.01363 0.02337 0.05948 107 2PZ -0.03116 -0.09601 -0.00404 0.02314 0.10235 108 3S -0.25934 0.63216 -0.23454 2.65658 -0.19521 109 3PX 0.11583 0.81106 0.22994 0.29476 0.04605 110 3PY 0.00960 0.13693 0.07698 0.47546 0.02949 111 3PZ 0.12060 0.05622 0.13237 -0.17859 -0.01933 112 4XX -0.02220 0.04065 -0.03127 0.12480 -0.00915 113 4YY 0.10318 0.01919 0.10420 0.05189 -0.12231 114 4ZZ -0.09907 -0.08435 -0.07138 -0.22049 0.13762 115 4XY 0.02139 0.05996 -0.01251 0.00790 -0.03120 116 4XZ 0.09158 0.01492 0.00527 0.00430 -0.11660 117 4YZ 0.09123 -0.02393 0.01890 0.03924 -0.04077 118 14 H 1S 0.08097 0.07228 0.08320 -0.23752 -0.02172 119 2S 0.05894 0.17245 0.03059 -0.02200 0.01468 120 15 H 1S 0.01608 -0.22648 0.01165 -0.30490 0.02590 121 2S -0.03372 -0.22734 -0.10382 -0.24790 0.02729 122 16 C 1S 0.00579 0.02509 0.00813 0.08460 0.00076 123 2S 0.06780 0.02989 0.00330 0.77009 -0.02969 124 2PX -0.00978 0.05247 -0.05560 0.02356 -0.02716 125 2PY 0.01647 -0.01070 0.01365 0.02335 -0.05947 126 2PZ -0.03116 0.09600 -0.00405 -0.02313 0.10236 127 3S -0.25922 -0.63217 -0.23697 -2.65634 -0.19522 128 3PX 0.11581 -0.81107 0.22963 -0.29497 0.04607 129 3PY -0.00962 0.13694 -0.07654 0.47555 -0.02950 130 3PZ 0.12058 -0.05622 0.13253 0.17845 -0.01933 131 4XX -0.02220 -0.04065 -0.03138 -0.12476 -0.00915 132 4YY 0.10318 -0.01919 0.10415 -0.05201 -0.12231 133 4ZZ -0.09907 0.08434 -0.07118 0.22057 0.13763 134 4XY -0.02138 0.05996 0.01252 0.00789 0.03119 135 4XZ 0.09158 -0.01492 0.00526 -0.00430 -0.11660 136 4YZ -0.09124 -0.02393 -0.01887 0.03926 0.04078 137 17 H 1S 0.08096 -0.07227 0.08341 0.23743 -0.02171 138 2S 0.05892 -0.17245 0.03060 0.02196 0.01469 139 18 H 1S 0.01607 0.22648 0.01194 0.30488 0.02590 140 2S -0.03372 0.22734 -0.10358 0.24799 0.02729 141 19 O 1S 0.02087 -0.03415 0.00426 -0.01064 0.03579 142 2S 0.22328 -0.34662 0.31515 -0.09828 0.20773 143 2PX -0.10472 0.09725 0.15867 -0.02142 -0.14719 144 2PY 0.05136 -0.00919 0.02319 0.09375 -0.05925 145 2PZ 0.04254 0.07784 0.00398 0.02480 0.05815 146 3S -0.78055 1.43273 -0.73051 0.50363 -1.05343 147 3PX 0.45809 0.20585 -0.32949 0.15977 0.06230 148 3PY -0.41931 0.20104 -0.13494 -0.14878 -0.18464 149 3PZ -0.26879 -0.39700 -0.07906 0.00827 -0.02630 150 4XX 0.08990 -0.32934 0.03034 0.00846 0.20008 151 4YY 0.05062 -0.11137 0.17631 -0.12981 0.13989 152 4ZZ 0.02693 0.17424 -0.03030 0.02561 -0.14582 153 4XY 0.03488 -0.10596 -0.01297 -0.08425 0.16707 154 4XZ -0.02103 -0.04323 0.04067 -0.11306 -0.08661 155 4YZ 0.10920 -0.21127 -0.08396 0.02648 -0.03245 156 20 O 1S 0.02087 0.03415 0.00427 0.01063 0.03579 157 2S 0.22327 0.34662 0.31525 0.09796 0.20773 158 2PX -0.10472 -0.09725 0.15869 0.02128 -0.14719 159 2PY -0.05135 -0.00920 -0.02310 0.09377 0.05925 160 2PZ 0.04255 -0.07783 0.00396 -0.02481 0.05815 161 3S -0.78053 -1.43272 -0.73104 -0.50286 -1.05344 162 3PX 0.45811 -0.20581 -0.32964 -0.15948 0.06231 163 3PY 0.41929 0.20106 0.13480 -0.14894 0.18464 164 3PZ -0.26882 0.39698 -0.07906 -0.00819 -0.02629 165 4XX 0.08988 0.32934 0.03034 -0.00849 0.20008 166 4YY 0.05064 0.11137 0.17645 0.12964 0.13990 167 4ZZ 0.02692 -0.17424 -0.03033 -0.02559 -0.14582 168 4XY -0.03489 -0.10596 0.01289 -0.08426 -0.16708 169 4XZ -0.02103 0.04322 0.04078 0.11303 -0.08661 170 4YZ -0.10918 -0.21128 0.08398 0.02641 0.03245 171 21 C 1S -0.03501 0.00000 -0.02559 0.00001 -0.03808 172 2S -0.29177 0.00000 -0.42595 0.00021 -0.38905 173 2PX 0.11334 0.00000 -0.13492 0.00006 -0.04641 174 2PY 0.00000 0.03664 0.00001 0.02501 0.00000 175 2PZ -0.10606 0.00000 0.04111 -0.00002 -0.02750 176 3S 1.93221 0.00002 1.02393 -0.00053 1.44526 177 3PX 0.01539 -0.00001 0.82520 -0.00038 0.56740 178 3PY 0.00001 0.03706 0.00003 0.06218 0.00000 179 3PZ -0.36771 0.00000 0.10372 -0.00003 -0.21476 180 4XX -0.06587 -0.00001 0.21212 -0.00010 0.20563 181 4YY 0.21570 0.00001 -0.29278 0.00013 -0.15321 182 4ZZ -0.13881 0.00000 0.10117 -0.00004 -0.01674 183 4XY 0.00000 -0.04359 0.00002 0.05715 0.00000 184 4XZ 0.10685 0.00000 -0.21983 0.00010 -0.20560 185 4YZ 0.00000 -0.07486 0.00001 0.04221 0.00000 186 22 H 1S -0.04450 0.00000 -0.26200 0.00011 -0.14315 187 2S -0.12047 0.00000 -0.16402 0.00008 -0.11484 188 23 H 1S -0.21511 0.00000 -0.03334 0.00003 -0.15193 189 2S -0.29737 -0.00001 0.22243 -0.00009 0.05342 136 137 138 139 140 V V V V V Eigenvalues -- 1.90599 1.92547 1.93274 1.99707 2.01135 1 1 C 1S -0.01582 -0.00570 0.00645 -0.00614 0.00168 2 2S -0.27604 -0.15064 -0.09409 -0.22738 0.02382 3 2PX 0.00338 0.06062 0.10935 0.07732 -0.01694 4 2PY 0.03060 -0.01513 -0.04029 -0.10910 0.05460 5 2PZ -0.02225 -0.05496 -0.03218 -0.05454 0.01597 6 3S 1.34459 0.15584 -0.58093 1.12898 0.11149 7 3PX -0.52055 -0.08819 0.04432 -0.92131 0.05685 8 3PY -0.72955 0.06794 0.35940 -0.05120 -0.12287 9 3PZ 0.40714 0.05223 -0.20893 0.56120 -0.10043 10 4XX -0.02104 0.15737 0.16271 -0.09690 0.09272 11 4YY -0.02087 -0.02618 0.00394 0.00815 -0.00556 12 4ZZ 0.06597 -0.12698 -0.17026 0.10727 -0.07940 13 4XY 0.11452 -0.07578 -0.01610 -0.12739 0.05883 14 4XZ 0.10123 -0.05445 0.08510 -0.04698 0.00570 15 4YZ 0.03298 -0.08187 0.09249 0.06004 -0.02859 16 2 C 1S -0.00054 0.01683 -0.01644 0.05013 -0.00722 17 2S 0.06778 -0.29605 -0.20300 0.79855 -0.21835 18 2PX 0.04200 0.05285 0.07937 -0.13509 0.04858 19 2PY -0.05551 0.10313 0.06490 -0.14604 0.04584 20 2PZ 0.17192 0.07688 0.16456 0.00929 -0.02424 21 3S -0.35277 0.18985 0.63025 -2.54325 0.55878 22 3PX 0.02848 -0.09871 0.03628 -0.00760 -0.10377 23 3PY 0.43561 -0.28409 -0.90844 0.19738 0.33819 24 3PZ -0.50503 -0.03255 0.13788 -0.09891 0.23177 25 4XX 0.08765 0.23991 0.19019 0.19454 -0.09659 26 4YY -0.03006 -0.01308 -0.05685 -0.37274 0.24425 27 4ZZ -0.05846 -0.16300 -0.15137 0.09400 -0.09341 28 4XY -0.01847 -0.03236 0.07717 0.00996 -0.03018 29 4XZ 0.37099 0.06018 -0.08684 -0.09396 -0.02293 30 4YZ 0.16775 -0.05382 0.14785 0.04961 -0.02624 31 3 C 1S 0.00054 0.01683 0.01644 -0.05013 0.00722 32 2S -0.06777 -0.29603 0.20304 -0.79856 0.21841 33 2PX -0.04200 0.05285 -0.07938 0.13509 -0.04858 34 2PY -0.05551 -0.10312 0.06491 -0.14604 0.04586 35 2PZ -0.17192 0.07686 -0.16457 -0.00929 0.02424 36 3S 0.35279 0.18981 -0.63030 2.54326 -0.55886 37 3PX -0.02849 -0.09872 -0.03627 0.00760 0.10379 38 3PY 0.43559 0.28400 -0.90850 0.19740 0.33808 39 3PZ 0.50502 -0.03254 -0.13786 0.09890 -0.23179 40 4XX -0.08766 0.23988 -0.19021 -0.19454 0.09658 41 4YY 0.03006 -0.01307 0.05685 0.37274 -0.24424 42 4ZZ 0.05846 -0.16299 0.15137 -0.09400 0.09340 43 4XY -0.01848 0.03236 0.07717 0.00997 -0.03018 44 4XZ -0.37100 0.06018 0.08683 0.09396 0.02293 45 4YZ 0.16775 0.05384 0.14786 0.04960 -0.02623 46 4 C 1S 0.01582 -0.00570 -0.00645 0.00614 -0.00168 47 2S 0.27604 -0.15061 0.09409 0.22738 -0.02382 48 2PX -0.00338 0.06060 -0.10935 -0.07732 0.01695 49 2PY 0.03060 0.01512 -0.04029 -0.10910 0.05459 50 2PZ 0.02225 -0.05496 0.03219 0.05455 -0.01598 51 3S -1.34459 0.15584 0.58093 -1.12898 -0.11146 52 3PX 0.52054 -0.08817 -0.04433 0.92132 -0.05687 53 3PY -0.72955 -0.06794 0.35942 -0.05122 -0.12285 54 3PZ -0.40712 0.05223 0.20893 -0.56120 0.10044 55 4XX 0.02103 0.15736 -0.16273 0.09690 -0.09271 56 4YY 0.02087 -0.02618 -0.00393 -0.00814 0.00556 57 4ZZ -0.06597 -0.12697 0.17027 -0.10727 0.07939 58 4XY 0.11452 0.07578 -0.01611 -0.12738 0.05880 59 4XZ -0.10123 -0.05445 -0.08510 0.04699 -0.00571 60 4YZ 0.03297 0.08188 0.09249 0.06003 -0.02857 61 5 H 1S 0.07273 -0.05022 -0.01513 0.16075 -0.06882 62 2S 0.21961 0.02539 -0.06217 0.19928 0.01357 63 6 H 1S -0.07272 -0.05022 0.01513 -0.16075 0.06879 64 2S -0.21961 0.02539 0.06218 -0.19928 -0.01356 65 7 C 1S 0.02507 0.00721 -0.04702 0.00721 -0.03175 66 2S -0.03586 0.05040 -0.87782 0.31071 -0.06760 67 2PX -0.14125 -0.05050 -0.08223 0.00558 -0.05423 68 2PY -0.05339 -0.01697 0.04364 -0.06460 0.02491 69 2PZ -0.08162 -0.01677 -0.10326 0.11290 0.07599 70 3S 0.09851 -0.24031 2.38318 -0.46417 1.03122 71 3PX -0.25923 0.05467 -0.73125 0.15638 -0.16030 72 3PY -0.20727 0.00369 -0.02029 0.77223 -0.38090 73 3PZ 0.58531 0.12519 0.08519 -0.45292 -0.24892 74 4XX 0.02908 0.02776 -0.00698 -0.09136 -0.05216 75 4YY -0.01967 -0.01770 -0.04334 0.03478 0.10726 76 4ZZ 0.04123 -0.01757 0.12252 0.02964 -0.04345 77 4XY -0.06490 0.09512 0.19192 0.03616 -0.08299 78 4XZ 0.19093 0.15147 -0.08161 -0.00021 0.08152 79 4YZ 0.14011 0.12280 0.06527 0.16916 -0.06510 80 8 H 1S 0.19170 0.11673 -0.31269 -0.04834 -0.15271 81 2S 0.15453 0.06564 -0.25452 -0.27190 -0.09179 82 9 C 1S -0.02507 0.00721 0.04701 -0.00721 0.03175 83 2S 0.03587 0.05048 0.87782 -0.31071 0.06756 84 2PX 0.14126 -0.05049 0.08225 -0.00558 0.05425 85 2PY -0.05338 0.01697 0.04364 -0.06460 0.02490 86 2PZ 0.08162 -0.01676 0.10326 -0.11290 -0.07600 87 3S -0.09852 -0.24052 -2.38315 0.46416 -1.03119 88 3PX 0.25922 0.05476 0.73124 -0.15638 0.16030 89 3PY -0.20728 -0.00369 -0.02028 0.77223 -0.38086 90 3PZ -0.58531 0.12517 -0.08519 0.45291 0.24899 91 4XX -0.02907 0.02776 0.00697 0.09137 0.05217 92 4YY 0.01967 -0.01770 0.04333 -0.03478 -0.10726 93 4ZZ -0.04124 -0.01758 -0.12252 -0.02964 0.04345 94 4XY -0.06489 -0.09510 0.19193 0.03616 -0.08297 95 4XZ -0.19094 0.15147 0.08159 0.00021 -0.08153 96 4YZ 0.14011 -0.12279 0.06528 0.16916 -0.06511 97 10 H 1S -0.19170 0.11675 0.31267 0.04835 0.15273 98 2S -0.15453 0.06566 0.25452 0.27190 0.09182 99 11 H 1S 0.03394 0.07486 -0.18994 -0.49884 0.31046 100 2S 0.13732 0.01391 -0.22953 -0.04276 0.08633 101 12 H 1S -0.03395 0.07488 0.18993 0.49885 -0.31048 102 2S -0.13733 0.01393 0.22952 0.04277 -0.08636 103 13 C 1S 0.00036 -0.01848 -0.01868 0.02536 -0.00315 104 2S -0.33101 0.43920 -0.40351 0.12816 -0.01087 105 2PX -0.08418 -0.02177 0.05528 -0.01780 0.01057 106 2PY 0.00875 0.21443 0.04202 -0.09045 0.03510 107 2PZ 0.13181 -0.05699 0.05390 0.07622 0.00678 108 3S 0.29960 -0.20397 1.58210 -1.08721 0.05832 109 3PX 0.93146 0.01749 -0.59776 0.15985 -0.11492 110 3PY 0.23907 -0.40462 0.47110 0.32923 -0.34119 111 3PZ -0.07887 0.24772 -0.51626 0.17359 -0.05300 112 4XX -0.14206 0.37461 -0.17536 -0.03870 0.06768 113 4YY -0.03708 -0.41598 0.00578 -0.03265 -0.00435 114 4ZZ 0.20141 0.01337 0.18208 0.10419 -0.08101 115 4XY 0.24292 0.03310 -0.03209 -0.14134 -0.02134 116 4XZ 0.13573 -0.00816 -0.05931 -0.12310 0.02013 117 4YZ -0.01905 0.05305 0.07618 -0.24706 0.14651 118 14 H 1S 0.22112 -0.21625 -0.09570 0.06315 -0.04585 119 2S 0.25163 0.02464 -0.23820 0.24012 -0.04631 120 15 H 1S -0.13678 -0.15690 0.13279 0.04176 -0.00513 121 2S -0.31930 -0.01287 0.15006 0.11752 -0.01480 122 16 C 1S -0.00036 -0.01848 0.01868 -0.02536 0.00315 123 2S 0.33100 0.43924 0.40347 -0.12817 0.01089 124 2PX 0.08419 -0.02178 -0.05527 0.01780 -0.01058 125 2PY 0.00875 -0.21443 0.04204 -0.09045 0.03510 126 2PZ -0.13181 -0.05700 -0.05390 -0.07622 -0.00679 127 3S -0.29961 -0.20409 -1.58208 1.08721 -0.05829 128 3PX -0.93146 0.01750 0.59776 -0.15985 0.11494 129 3PY 0.23906 0.40467 0.47106 0.32923 -0.34119 130 3PZ 0.07886 0.24776 0.51622 -0.17360 0.05300 131 4XX 0.14205 0.37464 0.17532 0.03869 -0.06767 132 4YY 0.03709 -0.41598 -0.00573 0.03265 0.00435 133 4ZZ -0.20141 0.01334 -0.18208 -0.10418 0.08101 134 4XY 0.24293 -0.03311 -0.03208 -0.14134 -0.02133 135 4XZ -0.13574 -0.00815 0.05931 0.12309 -0.02012 136 4YZ -0.01905 -0.05304 0.07618 -0.24707 0.14654 137 17 H 1S -0.22111 -0.21626 0.09572 -0.06315 0.04584 138 2S -0.25163 0.02465 0.23820 -0.24012 0.04632 139 18 H 1S 0.13678 -0.15691 -0.13278 -0.04176 0.00512 140 2S 0.31930 -0.01287 -0.15006 -0.11752 0.01479 141 19 O 1S -0.00497 0.00810 -0.02537 0.00035 -0.02567 142 2S -0.23468 0.28422 -0.32694 0.23369 0.08168 143 2PX -0.08468 0.02458 -0.00262 -0.06735 -0.19381 144 2PY -0.05637 0.01471 0.08249 0.11382 0.25255 145 2PZ 0.01927 -0.00771 0.06861 0.11828 0.15625 146 3S 0.58637 -0.83720 1.35431 -0.46492 0.30056 147 3PX 0.24368 0.11945 0.36420 0.03536 0.33734 148 3PY 0.17290 -0.28163 -0.01714 -0.23807 -0.18122 149 3PZ -0.00152 -0.11060 -0.29892 -0.22676 -0.26824 150 4XX -0.13829 -0.08265 -0.01705 0.01284 0.08441 151 4YY 0.05525 0.12315 -0.34388 0.02436 -0.23836 152 4ZZ -0.00161 0.07739 0.12903 0.07261 0.12415 153 4XY 0.03196 0.10594 -0.21147 0.13462 0.09241 154 4XZ 0.02075 -0.12686 -0.06797 -0.06854 0.02675 155 4YZ -0.18960 0.06862 0.08379 -0.07957 -0.10135 156 20 O 1S 0.00497 0.00810 0.02537 -0.00035 0.02568 157 2S 0.23468 0.28426 0.32690 -0.23370 -0.08172 158 2PX 0.08467 0.02458 0.00262 0.06735 0.19381 159 2PY -0.05636 -0.01470 0.08249 0.11382 0.25256 160 2PZ -0.01926 -0.00772 -0.06861 -0.11828 -0.15625 161 3S -0.58638 -0.83735 -1.35418 0.46493 -0.30048 162 3PX -0.24368 0.11940 -0.36421 -0.03536 -0.33735 163 3PY 0.17290 0.28163 -0.01717 -0.23807 -0.18124 164 3PZ 0.00152 -0.11057 0.29893 0.22676 0.26823 165 4XX 0.13830 -0.08264 0.01706 -0.01284 -0.08441 166 4YY -0.05525 0.12319 0.34386 -0.02436 0.23835 167 4ZZ 0.00160 0.07737 -0.12905 -0.07261 -0.12415 168 4XY 0.03195 -0.10596 -0.21145 0.13463 0.09243 169 4XZ -0.02076 -0.12685 0.06798 0.06854 -0.02678 170 4YZ -0.18959 -0.06861 0.08380 -0.07957 -0.10134 171 21 C 1S 0.00000 -0.02719 0.00000 0.00000 0.00000 172 2S 0.00000 -0.38702 0.00003 0.00000 0.00001 173 2PX 0.00000 -0.05606 0.00000 0.00000 0.00000 174 2PY -0.02450 0.00000 0.09886 -0.21291 -0.25288 175 2PZ 0.00000 -0.05466 0.00000 0.00000 0.00000 176 3S 0.00000 1.44019 -0.00010 0.00000 -0.00007 177 3PX 0.00001 0.24502 -0.00001 0.00000 0.00000 178 3PY 0.02046 0.00000 0.02630 0.00492 0.21270 179 3PZ 0.00000 -0.41959 0.00003 0.00000 0.00001 180 4XX 0.00000 0.11937 -0.00001 0.00000 -0.00001 181 4YY 0.00000 0.06937 0.00000 0.00000 0.00002 182 4ZZ 0.00000 -0.16385 0.00001 0.00000 -0.00001 183 4XY 0.10265 0.00000 -0.02624 0.24304 0.52115 184 4XZ 0.00000 -0.04169 0.00000 0.00000 -0.00001 185 4YZ -0.02668 0.00000 0.02658 -0.17876 -0.42425 186 22 H 1S 0.00000 0.04192 0.00000 0.00000 0.00001 187 2S 0.00000 -0.05277 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 -0.23184 0.00002 0.00000 0.00002 189 2S 0.00001 -0.10061 0.00001 0.00000 0.00001 141 142 143 144 145 V V V V V Eigenvalues -- 2.01480 2.02178 2.05148 2.05680 2.07263 1 1 C 1S 0.01803 0.01872 -0.02685 0.01331 -0.00370 2 2S 0.02993 0.30456 -0.83522 0.35422 -0.01740 3 2PX -0.06271 -0.07294 0.21343 -0.05541 0.03334 4 2PY -0.09621 -0.14384 0.03138 -0.11429 -0.02671 5 2PZ 0.03093 0.03790 -0.12116 0.01519 -0.04820 6 3S -0.26359 -0.41649 3.38267 -0.40012 0.27116 7 3PX 0.13354 0.21904 -1.31143 0.22408 -0.10637 8 3PY 0.23701 0.14703 -2.24262 0.07475 0.13334 9 3PZ -0.05886 -0.09169 0.78120 -0.09131 -0.01064 10 4XX -0.02243 0.06946 -0.08215 0.06641 0.20977 11 4YY -0.06946 -0.24472 -0.01235 -0.22227 -0.05972 12 4ZZ 0.15968 0.24906 0.17851 0.19047 -0.13969 13 4XY -0.33239 -0.05512 0.06650 0.11487 0.07718 14 4XZ 0.07386 0.05814 -0.14977 0.06360 -0.02211 15 4YZ 0.19720 0.00237 -0.00521 -0.06711 -0.09872 16 2 C 1S 0.01989 0.00086 -0.03761 -0.02342 0.01882 17 2S -0.61770 -0.14149 -0.13560 0.27512 0.00006 18 2PX -0.02869 0.02347 -0.28764 -0.02646 0.05649 19 2PY 0.20655 0.00532 -0.05119 -0.10666 0.01929 20 2PZ -0.01257 0.04789 0.21142 0.01391 -0.08987 21 3S 0.76287 0.27833 0.77675 0.05173 -0.50376 22 3PX -0.07394 0.17576 0.28486 0.28829 0.12445 23 3PY -0.88550 0.15049 0.77651 0.29566 0.10864 24 3PZ 0.12209 -0.25226 -0.50393 -0.07960 0.50832 25 4XX 0.02090 -0.05690 -0.03286 -0.13332 0.06235 26 4YY -0.07571 -0.07584 0.14891 0.08719 0.01637 27 4ZZ 0.17511 0.13682 -0.13532 -0.03490 -0.05628 28 4XY 0.01298 -0.19407 -0.08901 -0.10269 -0.10415 29 4XZ 0.02905 0.23330 -0.04133 0.09207 -0.03163 30 4YZ 0.04779 0.09573 0.21806 0.08188 -0.17280 31 3 C 1S 0.01989 0.00086 0.03761 -0.02342 0.01882 32 2S -0.61766 -0.14147 0.13560 0.27512 0.00006 33 2PX -0.02869 0.02348 0.28764 -0.02641 0.05648 34 2PY -0.20655 -0.00532 -0.05120 0.10665 -0.01929 35 2PZ -0.01257 0.04788 -0.21143 0.01388 -0.08986 36 3S 0.76271 0.27824 -0.77684 0.05166 -0.50374 37 3PX -0.07393 0.17574 -0.28490 0.28826 0.12447 38 3PY 0.88555 -0.15049 0.77654 -0.29553 -0.10867 39 3PZ 0.12207 -0.25222 0.50396 -0.07952 0.50833 40 4XX 0.02091 -0.05690 0.03288 -0.13332 0.06235 41 4YY -0.07575 -0.07584 -0.14891 0.08717 0.01638 42 4ZZ 0.17513 0.13683 0.13530 -0.03488 -0.05629 43 4XY -0.01298 0.19407 -0.08903 0.10268 0.10416 44 4XZ 0.02906 0.23329 0.04130 0.09207 -0.03165 45 4YZ -0.04777 -0.09571 0.21809 -0.08185 0.17279 46 4 C 1S 0.01803 0.01872 0.02685 0.01332 -0.00370 47 2S 0.02995 0.30459 0.83515 0.35434 -0.01745 48 2PX -0.06272 -0.07294 -0.21341 -0.05544 0.03336 49 2PY 0.09622 0.14385 0.03136 0.11430 0.02671 50 2PZ 0.03093 0.03791 0.12115 0.01521 -0.04820 51 3S -0.26369 -0.41658 -3.38256 -0.40066 0.27134 52 3PX 0.13356 0.21906 1.31137 0.22431 -0.10645 53 3PY -0.23710 -0.14712 -2.24262 -0.07509 -0.13324 54 3PZ -0.05887 -0.09171 -0.78114 -0.09143 -0.01060 55 4XX -0.02243 0.06947 0.08214 0.06642 0.20978 56 4YY -0.06947 -0.24472 0.01240 -0.22226 -0.05972 57 4ZZ 0.15968 0.24904 -0.17857 0.19045 -0.13969 58 4XY 0.33240 0.05512 0.06649 -0.11487 -0.07718 59 4XZ 0.07386 0.05815 0.14975 0.06362 -0.02212 60 4YZ -0.19720 -0.00236 -0.00522 0.06712 0.09872 61 5 H 1S 0.26692 0.05414 0.14829 -0.06088 -0.15630 62 2S -0.14228 -0.09430 0.66976 -0.04171 0.03020 63 6 H 1S 0.26692 0.05414 -0.14831 -0.06091 -0.15630 64 2S -0.14230 -0.09432 -0.66974 -0.04181 0.03023 65 7 C 1S 0.00350 0.00036 0.04097 -0.02929 -0.02474 66 2S 0.17776 -0.37574 0.48901 0.04794 0.13334 67 2PX -0.20161 -0.02923 0.09167 -0.08350 0.00408 68 2PY -0.04654 0.09421 0.06644 -0.01096 -0.08880 69 2PZ 0.06545 -0.08912 -0.03041 0.07191 -0.00168 70 3S -0.18803 0.09847 -1.63668 0.57493 0.61591 71 3PX -0.05375 0.02633 -0.75617 0.00030 0.28144 72 3PY 0.26235 -0.42045 -0.03018 0.09503 0.37652 73 3PZ -0.38410 0.64478 0.60139 -0.28500 0.05986 74 4XX 0.01607 0.12785 0.08278 -0.05443 -0.14506 75 4YY -0.01871 -0.00691 -0.03577 -0.14242 -0.26897 76 4ZZ 0.02096 -0.09696 -0.05482 0.15294 0.38270 77 4XY 0.14315 -0.05566 -0.09036 -0.13458 0.04660 78 4XZ 0.12970 0.00811 -0.09743 0.03073 0.06559 79 4YZ 0.00087 0.20732 -0.09582 -0.28691 -0.07156 80 8 H 1S -0.09770 0.29949 0.29011 -0.32657 -0.31664 81 2S -0.15006 0.24693 0.35648 -0.17202 0.03163 82 9 C 1S 0.00350 0.00036 -0.04097 -0.02930 -0.02474 83 2S 0.17777 -0.37575 -0.48901 0.04786 0.13335 84 2PX -0.20160 -0.02923 -0.09165 -0.08351 0.00409 85 2PY 0.04655 -0.09421 0.06645 0.01097 0.08879 86 2PZ 0.06544 -0.08911 0.03041 0.07191 -0.00168 87 3S -0.18812 0.09856 1.63665 0.57516 0.61587 88 3PX -0.05369 0.02636 0.75620 0.00043 0.28141 89 3PY -0.26241 0.42045 -0.03021 -0.09503 -0.37653 90 3PZ -0.38407 0.64471 -0.60137 -0.28506 0.05990 91 4XX 0.01607 0.12783 -0.08279 -0.05444 -0.14506 92 4YY -0.01871 -0.00691 0.03577 -0.14241 -0.26896 93 4ZZ 0.02096 -0.09694 0.05482 0.15293 0.38270 94 4XY -0.14316 0.05566 -0.09038 0.13456 -0.04660 95 4XZ 0.12970 0.00812 0.09742 0.03073 0.06558 96 4YZ -0.00088 -0.20733 -0.09584 0.28691 0.07158 97 10 H 1S -0.09768 0.29946 -0.29010 -0.32660 -0.31664 98 2S -0.15005 0.24690 -0.35647 -0.17206 0.03164 99 11 H 1S 0.19146 -0.01267 0.36142 -0.15288 0.02777 100 2S 0.23388 -0.11429 0.27544 -0.13848 -0.05737 101 12 H 1S 0.19141 -0.01268 -0.36140 -0.15293 0.02779 102 2S 0.23387 -0.11430 -0.27543 -0.13853 -0.05736 103 13 C 1S 0.01320 0.00138 -0.02620 -0.02605 0.00904 104 2S -0.06534 0.19912 -0.76008 0.00407 0.04397 105 2PX -0.00883 -0.07733 -0.03413 -0.00994 -0.06976 106 2PY 0.01747 0.08280 0.02592 0.01053 -0.01240 107 2PZ 0.07966 -0.02212 0.19566 0.00206 -0.02739 108 3S -0.37751 -0.08688 1.49538 0.28217 -0.28222 109 3PX -0.06907 0.24279 0.42712 -0.18137 -0.02886 110 3PY -0.02776 -0.08903 0.26181 0.02882 0.09367 111 3PZ 0.04623 0.04551 -0.43739 -0.07639 0.02788 112 4XX -0.12876 -0.00925 -0.02538 0.18951 -0.19596 113 4YY 0.06119 -0.13182 -0.06429 -0.19571 0.11396 114 4ZZ 0.07961 0.12609 0.15613 -0.04346 0.06062 115 4XY 0.03992 0.07398 -0.24540 0.17365 0.14390 116 4XZ -0.03022 0.07058 -0.16168 0.02729 -0.19551 117 4YZ 0.21404 -0.06670 0.10906 -0.22194 0.10408 118 14 H 1S 0.07748 0.01081 -0.01994 -0.25201 -0.03556 119 2S -0.01391 0.11834 0.06581 0.01339 0.03129 120 15 H 1S 0.15250 -0.04786 -0.14548 -0.05986 0.26458 121 2S 0.03920 -0.10104 -0.17087 0.05594 -0.06648 122 16 C 1S 0.01320 0.00138 0.02621 -0.02605 0.00904 123 2S -0.06530 0.19916 0.76008 0.00418 0.04391 124 2PX -0.00883 -0.07733 0.03413 -0.00994 -0.06976 125 2PY -0.01746 -0.08280 0.02593 -0.01053 0.01240 126 2PZ 0.07965 -0.02212 -0.19566 0.00203 -0.02738 127 3S -0.37763 -0.08697 -1.49543 0.28196 -0.28208 128 3PX -0.06906 0.24276 -0.42712 -0.18143 -0.02886 129 3PY 0.02775 0.08906 0.26181 -0.02879 -0.09369 130 3PZ 0.04627 0.04553 0.43740 -0.07633 0.02784 131 4XX -0.12876 -0.00924 0.02535 0.18951 -0.19595 132 4YY 0.06119 -0.13181 0.06434 -0.19569 0.11395 133 4ZZ 0.07961 0.12607 -0.15614 -0.04349 0.06063 134 4XY -0.03993 -0.07399 -0.24538 -0.17369 -0.14389 135 4XZ -0.03022 0.07059 0.16167 0.02731 -0.19551 136 4YZ -0.21402 0.06670 0.10902 0.22196 -0.10409 137 17 H 1S 0.07749 0.01081 0.01997 -0.25201 -0.03556 138 2S -0.01391 0.11834 -0.06582 0.01337 0.03128 139 18 H 1S 0.15251 -0.04785 0.14550 -0.05984 0.26457 140 2S 0.03921 -0.10103 0.17086 0.05597 -0.06648 141 19 O 1S 0.00325 0.01206 -0.00519 0.00267 0.00827 142 2S 0.42891 -0.07210 0.13064 0.19195 0.26730 143 2PX 0.01657 0.01653 0.10532 -0.03534 0.13359 144 2PY 0.11060 0.00399 0.03313 0.07305 -0.01986 145 2PZ -0.00233 0.12088 -0.01522 -0.03188 0.03192 146 3S -0.88438 -0.07278 -0.04271 -0.30335 -0.75852 147 3PX 0.03837 -0.20183 -0.16385 0.01685 -0.23366 148 3PY -0.29139 -0.13163 -0.03362 -0.09136 -0.12167 149 3PZ 0.00759 -0.35505 0.03529 0.22966 -0.22007 150 4XX 0.04639 0.13562 -0.03585 0.02915 -0.08344 151 4YY 0.12349 0.00344 0.02826 -0.02025 0.14445 152 4ZZ 0.00629 -0.12736 0.03631 0.09672 0.04352 153 4XY 0.04917 -0.25965 0.00236 0.08073 -0.03923 154 4XZ 0.20094 -0.08794 -0.13538 0.21165 -0.16361 155 4YZ 0.00302 -0.18397 0.03567 0.04196 -0.17817 156 20 O 1S 0.00325 0.01206 0.00519 0.00267 0.00827 157 2S 0.42891 -0.07211 -0.13067 0.19194 0.26730 158 2PX 0.01658 0.01652 -0.10531 -0.03535 0.13359 159 2PY -0.11057 -0.00400 0.03315 -0.07304 0.01986 160 2PZ -0.00235 0.12089 0.01522 -0.03188 0.03193 161 3S -0.88444 -0.07277 0.04278 -0.30336 -0.75852 162 3PX 0.03834 -0.20181 0.16385 0.01687 -0.23366 163 3PY 0.29138 0.13163 -0.03365 0.09135 0.12168 164 3PZ 0.00762 -0.35507 -0.03531 0.22967 -0.22007 165 4XX 0.04638 0.13562 0.03584 0.02916 -0.08344 166 4YY 0.12352 0.00343 -0.02826 -0.02026 0.14445 167 4ZZ 0.00627 -0.12735 -0.03632 0.09671 0.04352 168 4XY -0.04917 0.25964 0.00236 -0.08073 0.03924 169 4XZ 0.20095 -0.08794 0.13534 0.21166 -0.16362 170 4YZ -0.00304 0.18397 0.03568 -0.04196 0.17817 171 21 C 1S -0.03745 0.01819 0.00000 -0.00946 -0.02193 172 2S -0.14130 0.05246 -0.00001 0.22854 -0.23484 173 2PX 0.06465 0.03328 -0.00001 0.11511 0.04488 174 2PY -0.00001 0.00000 0.03808 0.00000 0.00000 175 2PZ -0.06874 0.06587 0.00000 -0.04943 0.02837 176 3S 1.30123 -0.16695 -0.00002 0.01619 0.89618 177 3PX 0.15864 0.44838 0.00002 -0.40820 0.66513 178 3PY 0.00001 0.00000 0.05413 0.00000 0.00000 179 3PZ -0.04991 0.50647 0.00000 -0.12317 0.13477 180 4XX 0.13329 -0.26278 -0.00001 0.09426 -0.32396 181 4YY -0.28233 0.15482 0.00002 -0.29866 0.10793 182 4ZZ 0.17104 0.11133 -0.00001 0.20685 0.21838 183 4XY 0.00002 -0.00001 0.00148 0.00000 0.00000 184 4XZ 0.13860 -0.02689 -0.00001 0.10656 -0.16655 185 4YZ -0.00002 0.00001 0.03354 0.00000 0.00000 186 22 H 1S -0.29761 -0.23994 0.00001 -0.09636 -0.31173 187 2S -0.10424 -0.11059 0.00000 0.07419 -0.12886 188 23 H 1S -0.25642 0.36577 0.00002 -0.19303 0.28849 189 2S -0.07850 0.17209 0.00001 -0.15997 0.06503 146 147 148 149 150 V V V V V Eigenvalues -- 2.09644 2.12497 2.12960 2.18738 2.21056 1 1 C 1S -0.02426 0.00126 0.02039 0.04375 0.00187 2 2S -0.36009 -0.03645 0.77696 0.28430 -0.00499 3 2PX 0.03903 -0.06418 -0.25126 -0.01800 0.01923 4 2PY 0.16753 0.05366 0.05533 -0.15980 -0.01209 5 2PZ -0.02274 0.00313 0.10948 -0.00283 0.01565 6 3S 0.41587 -0.30491 -2.78105 -0.95974 0.02172 7 3PX -0.27685 0.21471 1.49103 0.53893 0.01715 8 3PY -0.29216 -0.12850 1.32591 0.16620 0.09046 9 3PZ 0.18239 -0.06731 -0.53279 -0.29969 0.08239 10 4XX -0.19149 -0.20435 -0.30214 -0.01327 -0.09409 11 4YY 0.26235 0.16325 0.01134 -0.14258 -0.02444 12 4ZZ -0.15264 -0.00859 0.21659 0.27116 0.14336 13 4XY -0.03901 -0.13510 0.10457 -0.07944 -0.02429 14 4XZ -0.08925 0.18218 -0.09685 0.38808 -0.13399 15 4YZ 0.00445 0.03682 -0.03188 0.02127 0.09212 16 2 C 1S -0.01163 -0.02235 -0.01529 -0.07295 -0.01409 17 2S 0.12111 -0.08674 -0.04153 -0.52074 -0.24839 18 2PX -0.04700 -0.04372 0.19383 0.00228 -0.02258 19 2PY -0.04910 0.00520 -0.01232 0.02478 0.04430 20 2PZ 0.06310 0.03073 -0.09193 -0.02209 -0.00479 21 3S -0.01349 0.66206 1.28491 2.58945 0.79207 22 3PX -0.20976 0.17208 -0.63026 -0.21176 -0.49066 23 3PY 0.17314 -0.42064 -0.41226 -1.04929 -0.31147 24 3PZ -0.02956 -0.04957 -0.16795 0.10186 -0.04504 25 4XX 0.04318 0.01959 -0.15304 0.07811 -0.07409 26 4YY 0.02476 -0.02696 0.15250 0.14561 0.05964 27 4ZZ -0.10829 0.00959 0.00559 -0.18198 0.03483 28 4XY 0.09731 -0.04984 0.32305 0.06437 0.22066 29 4XZ -0.05759 0.15538 0.14172 -0.08638 -0.10329 30 4YZ 0.00492 -0.00830 0.09108 -0.15414 0.21185 31 3 C 1S -0.01163 -0.02234 0.01530 -0.07295 -0.01409 32 2S 0.12112 -0.08672 0.04157 -0.52072 -0.24842 33 2PX -0.04701 -0.04380 -0.19382 0.00228 -0.02258 34 2PY 0.04910 -0.00520 -0.01231 -0.02478 -0.04430 35 2PZ 0.06311 0.03077 0.09191 -0.02210 -0.00478 36 3S -0.01352 0.66152 -1.28515 2.58941 0.79222 37 3PX -0.20976 0.17235 0.63019 -0.21176 -0.49078 38 3PY -0.17318 0.42047 -0.41241 1.04926 0.31151 39 3PZ -0.02955 -0.04951 0.16797 0.10186 -0.04506 40 4XX 0.04318 0.01965 0.15303 0.07811 -0.07406 41 4YY 0.02476 -0.02703 -0.15248 0.14563 0.05960 42 4ZZ -0.10829 0.00959 -0.00560 -0.18199 0.03484 43 4XY -0.09730 0.04997 0.32302 -0.06437 -0.22069 44 4XZ -0.05760 0.15532 -0.14179 -0.08637 -0.10330 45 4YZ -0.00492 0.00834 0.09108 0.15414 -0.21186 46 4 C 1S -0.02426 0.00125 -0.02039 0.04375 0.00187 47 2S -0.36012 -0.03676 -0.77693 0.28431 -0.00497 48 2PX 0.03903 -0.06408 0.25128 -0.01800 0.01923 49 2PY -0.16753 -0.05364 0.05535 0.15979 0.01213 50 2PZ -0.02274 0.00308 -0.10948 -0.00283 0.01565 51 3S 0.41602 -0.30380 2.78116 -0.95977 0.02172 52 3PX -0.27692 0.21412 -1.49110 0.53893 0.01718 53 3PY 0.29223 0.12903 1.32586 -0.16623 -0.09050 54 3PZ 0.18241 -0.06711 0.53278 -0.29970 0.08242 55 4XX -0.19149 -0.20423 0.30222 -0.01326 -0.09414 56 4YY 0.26236 0.16324 -0.01141 -0.14259 -0.02442 57 4ZZ -0.15264 -0.00868 -0.21657 0.27116 0.14338 58 4XY 0.03902 0.13515 0.10452 0.07944 0.02432 59 4XZ -0.08925 0.18221 0.09678 0.38808 -0.13402 60 4YZ -0.00446 -0.03684 -0.03187 -0.02127 -0.09214 61 5 H 1S 0.05195 0.19101 -0.14963 0.18130 0.01257 62 2S 0.11564 -0.11840 -0.49473 -0.19674 0.01302 63 6 H 1S 0.05196 0.19107 0.14955 0.18129 0.01258 64 2S 0.11567 -0.11821 0.49477 -0.19674 0.01299 65 7 C 1S 0.00233 0.02372 -0.00104 0.02472 0.01672 66 2S -0.15861 0.01043 -0.43928 0.36094 0.44253 67 2PX 0.01290 -0.04505 -0.15804 -0.00329 -0.17526 68 2PY 0.06960 -0.02995 0.03387 -0.07525 -0.07348 69 2PZ -0.07006 -0.04311 -0.00697 -0.01158 0.06031 70 3S 0.09007 -0.40232 0.42205 -1.39637 -0.77176 71 3PX -0.26399 -0.01453 0.11689 -0.13435 0.00633 72 3PY -0.16769 0.01128 -0.39349 -0.01748 0.15973 73 3PZ 0.13211 -0.21246 -1.14498 -0.55304 -0.58086 74 4XX 0.03366 0.01325 0.08096 -0.14408 -0.15627 75 4YY 0.03881 0.06861 -0.08486 0.02407 -0.02857 76 4ZZ -0.03183 -0.01935 0.08028 0.06929 0.16166 77 4XY 0.05171 0.00882 0.00856 0.03525 0.04887 78 4XZ -0.09048 -0.01983 0.00731 -0.30075 0.05262 79 4YZ -0.14875 -0.05344 0.04254 0.00188 -0.12804 80 8 H 1S -0.04500 -0.01100 -0.26240 -0.03816 -0.19999 81 2S 0.06594 -0.01695 -0.39276 -0.00769 -0.12394 82 9 C 1S 0.00234 0.02372 0.00104 0.02472 0.01673 83 2S -0.15859 0.01060 0.43929 0.36097 0.44246 84 2PX 0.01291 -0.04498 0.15806 -0.00329 -0.17525 85 2PY -0.06960 0.02997 0.03386 0.07525 0.07347 86 2PZ -0.07006 -0.04310 0.00699 -0.01157 0.06028 87 3S 0.09003 -0.40247 -0.42192 -1.39641 -0.77183 88 3PX -0.26401 -0.01458 -0.11689 -0.13432 0.00632 89 3PY 0.16768 -0.01143 -0.39347 0.01746 -0.15968 90 3PZ 0.13212 -0.21196 1.14505 -0.55313 -0.58086 91 4XX 0.03366 0.01322 -0.08097 -0.14410 -0.15621 92 4YY 0.03882 0.06865 0.08484 0.02407 -0.02860 93 4ZZ -0.03184 -0.01938 -0.08028 0.06929 0.16164 94 4XY -0.05171 -0.00882 0.00857 -0.03526 -0.04884 95 4XZ -0.09048 -0.01984 -0.00730 -0.30074 0.05258 96 4YZ 0.14875 0.05346 0.04252 -0.00188 0.12808 97 10 H 1S -0.04500 -0.01089 0.26241 -0.03818 -0.19998 98 2S 0.06595 -0.01678 0.39277 -0.00772 -0.12393 99 11 H 1S -0.04938 0.02906 0.13834 -0.15851 -0.06075 100 2S -0.04095 0.15639 -0.09887 0.25049 0.04728 101 12 H 1S -0.04937 0.02900 -0.13835 -0.15850 -0.06077 102 2S -0.04094 0.15642 0.09881 0.25049 0.04729 103 13 C 1S 0.00116 0.00678 0.02623 0.01495 -0.01234 104 2S 0.33309 -0.02969 0.18024 0.10141 0.20619 105 2PX -0.01480 -0.04520 0.06623 -0.02758 0.01222 106 2PY 0.09866 -0.03069 -0.04749 0.01288 0.09912 107 2PZ -0.08563 0.05349 -0.01191 0.07710 -0.03016 108 3S -0.17979 -0.22349 -0.62884 -0.81798 -0.15498 109 3PX 0.03633 -0.45991 -0.90213 0.22228 0.16969 110 3PY -0.17733 0.02305 -0.29193 -0.00149 -0.12073 111 3PZ 0.27171 0.05428 -0.00894 0.49512 0.19925 112 4XX 0.19045 0.17034 0.07429 0.24627 0.05081 113 4YY -0.10497 0.05890 -0.07881 0.09234 -0.18553 114 4ZZ -0.11834 -0.20269 0.03540 -0.33221 0.05266 115 4XY -0.01423 0.41280 -0.20378 -0.15148 -0.17797 116 4XZ -0.10307 -0.32684 -0.14607 0.07532 0.04819 117 4YZ -0.05237 0.03409 -0.08784 0.07296 -0.04643 118 14 H 1S -0.09552 -0.42714 -0.15638 0.10578 0.12268 119 2S -0.06650 0.01012 -0.21309 0.02361 -0.11509 120 15 H 1S -0.03829 0.34686 0.15903 -0.14331 -0.15470 121 2S -0.05857 0.11942 0.25286 -0.05140 -0.04212 122 16 C 1S 0.00116 0.00677 -0.02623 0.01495 -0.01234 123 2S 0.33307 -0.02976 -0.18024 0.10144 0.20611 124 2PX -0.01480 -0.04522 -0.06621 -0.02758 0.01223 125 2PY -0.09867 0.03067 -0.04750 -0.01287 -0.09912 126 2PZ -0.08562 0.05350 0.01190 0.07710 -0.03015 127 3S -0.17975 -0.22326 0.62894 -0.81811 -0.15472 128 3PX 0.03634 -0.45954 0.90232 0.22228 0.16961 129 3PY 0.17733 -0.02317 -0.29193 0.00154 0.12067 130 3PZ 0.27170 0.05429 0.00892 0.49514 0.19918 131 4XX 0.19045 0.17030 -0.07436 0.24628 0.05081 132 4YY -0.10496 0.05894 0.07878 0.09233 -0.18553 133 4ZZ -0.11834 -0.20270 -0.03532 -0.33221 0.05267 134 4XY 0.01422 -0.41289 -0.20361 0.15149 0.17792 135 4XZ -0.10306 -0.32678 0.14621 0.07531 0.04824 136 4YZ 0.05237 -0.03413 -0.08783 -0.07297 0.04642 137 17 H 1S -0.09552 -0.42708 0.15655 0.10579 0.12266 138 2S -0.06650 0.01020 0.21308 0.02361 -0.11511 139 18 H 1S -0.03830 0.34680 -0.15918 -0.14331 -0.15471 140 2S -0.05857 0.11932 -0.25290 -0.05139 -0.04211 141 19 O 1S -0.00289 -0.00302 -0.00138 0.00030 0.01417 142 2S 0.23499 -0.25784 0.05508 -0.08026 0.03270 143 2PX 0.02032 0.02459 0.05611 -0.04454 0.15889 144 2PY 0.07764 -0.06795 -0.01442 -0.02223 -0.09602 145 2PZ 0.10137 -0.05849 0.05077 0.03992 -0.09219 146 3S -0.46431 0.62477 -0.23875 0.14348 -0.35999 147 3PX -0.19355 0.07397 -0.20860 0.26730 -0.14324 148 3PY -0.15157 0.16568 0.05973 -0.05015 -0.08400 149 3PZ -0.25249 0.13744 -0.16655 -0.24324 0.00416 150 4XX 0.23591 0.07026 -0.17436 -0.08435 0.09916 151 4YY 0.10460 -0.10339 0.03847 0.05750 0.02215 152 4ZZ -0.29115 -0.06409 0.14034 -0.00717 -0.05798 153 4XY -0.17204 -0.02148 -0.03903 0.04815 -0.17410 154 4XZ 0.07369 0.05886 -0.17897 -0.11033 0.15181 155 4YZ -0.19076 0.12334 -0.13071 -0.06130 0.06965 156 20 O 1S -0.00289 -0.00302 0.00138 0.00030 0.01417 157 2S 0.23499 -0.25786 -0.05500 -0.08026 0.03276 158 2PX 0.02031 0.02457 -0.05612 -0.04455 0.15891 159 2PY -0.07764 0.06795 -0.01444 0.02224 0.09599 160 2PZ 0.10137 -0.05852 -0.05075 0.03993 -0.09219 161 3S -0.46431 0.62486 0.23855 0.14344 -0.36006 162 3PX -0.19354 0.07405 0.20858 0.26729 -0.14329 163 3PY 0.15158 -0.16566 0.05978 0.05015 0.08403 164 3PZ -0.25249 0.13751 0.16651 -0.24325 0.00417 165 4XX 0.23591 0.07033 0.17433 -0.08435 0.09916 166 4YY 0.10459 -0.10340 -0.03843 0.05750 0.02216 167 4ZZ -0.29115 -0.06415 -0.14031 -0.00717 -0.05798 168 4XY 0.17205 0.02146 -0.03904 -0.04814 0.17413 169 4XZ 0.07369 0.05894 0.17895 -0.11035 0.15184 170 4YZ 0.19075 -0.12340 -0.13067 0.06131 -0.06962 171 21 C 1S -0.00155 0.01176 0.00000 -0.02410 -0.02407 172 2S 0.04872 0.07043 -0.00001 -0.34383 -0.52265 173 2PX 0.04219 0.02017 -0.00001 -0.09143 -0.11046 174 2PY 0.00000 0.00000 0.01104 0.00000 0.00001 175 2PZ 0.02609 0.03559 -0.00001 -0.03618 0.02505 176 3S 0.22341 -0.55804 0.00009 0.95386 0.92470 177 3PX 0.43275 -0.18606 0.00003 0.64899 1.19412 178 3PY 0.00000 0.00001 0.05227 0.00000 -0.00001 179 3PZ 0.79227 -0.17660 0.00003 0.20949 -0.06348 180 4XX -0.19913 -0.07532 0.00002 -0.13905 -0.18738 181 4YY -0.08073 0.17569 -0.00004 0.10829 0.26427 182 4ZZ 0.31144 -0.15947 0.00002 0.06305 -0.09295 183 4XY 0.00000 0.00000 -0.00248 0.00001 0.00000 184 4XZ 0.38397 -0.30593 0.00006 0.01756 -0.58577 185 4YZ 0.00000 0.00000 -0.02511 0.00000 0.00003 186 22 H 1S -0.57283 0.29733 -0.00005 -0.22462 -0.05326 187 2S -0.16863 0.00290 0.00000 -0.18230 -0.09878 188 23 H 1S 0.15429 0.17165 -0.00004 0.08583 0.40648 189 2S 0.21051 -0.08477 0.00002 0.18364 0.26164 151 152 153 154 155 V V V V V Eigenvalues -- 2.21616 2.24408 2.26305 2.31062 2.36655 1 1 C 1S 0.01158 0.01226 -0.00041 0.00475 0.00119 2 2S -0.11622 0.12765 -0.08860 0.25400 0.38145 3 2PX 0.01482 0.00423 0.04025 -0.09715 -0.10378 4 2PY 0.16922 0.05411 0.02410 -0.03261 -0.13840 5 2PZ 0.00665 0.02747 -0.03799 0.01671 0.06296 6 3S 0.05743 -1.60026 0.12591 -0.61206 0.12460 7 3PX -0.18290 0.79406 -0.17345 0.36238 0.08518 8 3PY -0.23134 0.49054 0.10966 0.06535 0.32429 9 3PZ -0.10496 -0.59609 0.03876 -0.40378 0.02698 10 4XX 0.24332 0.08702 0.12694 0.03288 0.13660 11 4YY -0.13572 -0.06517 -0.05262 0.05553 -0.32646 12 4ZZ -0.07344 -0.06326 -0.09152 -0.10742 0.18292 13 4XY 0.15557 0.04516 -0.02383 0.14301 0.05215 14 4XZ 0.16659 0.05227 -0.12019 0.26953 -0.14478 15 4YZ -0.10717 0.01495 0.13120 0.19516 0.01148 16 2 C 1S 0.01472 -0.00898 0.03335 -0.03879 0.02084 17 2S 0.12867 -0.52121 -0.13583 0.19657 0.06465 18 2PX 0.03061 0.17044 -0.01126 -0.00579 0.03815 19 2PY 0.01709 0.12325 0.07663 -0.14120 0.03808 20 2PZ -0.05575 0.09282 -0.00211 0.03333 -0.02054 21 3S -0.68813 0.87153 -0.57106 1.01257 -0.52235 22 3PX 0.52219 0.48058 0.04292 -0.01247 -0.25466 23 3PY 0.24256 -0.85794 0.06923 0.05983 0.29527 24 3PZ 0.06210 -0.33439 0.00691 0.16646 0.02216 25 4XX -0.12427 0.03981 0.12729 0.00688 -0.08788 26 4YY 0.16099 -0.15956 -0.12369 0.00865 0.23380 27 4ZZ -0.02693 0.20194 0.06982 -0.11586 -0.14859 28 4XY -0.16731 -0.12577 -0.10653 -0.00358 0.28104 29 4XZ 0.11596 0.17700 0.05865 0.09421 -0.20684 30 4YZ -0.04043 0.04608 0.10854 -0.26195 -0.02821 31 3 C 1S -0.01472 0.00898 -0.03335 0.03879 0.02084 32 2S -0.12863 0.52122 0.13581 -0.19659 0.06458 33 2PX -0.03060 -0.17044 0.01126 0.00579 0.03815 34 2PY 0.01710 0.12325 0.07663 -0.14120 -0.03810 35 2PZ 0.05575 -0.09282 0.00210 -0.03333 -0.02054 36 3S 0.68805 -0.87158 0.57113 -1.01251 -0.52214 37 3PX -0.52209 -0.48058 -0.04293 0.01246 -0.25465 38 3PY 0.24254 -0.85795 0.06925 0.05986 -0.29514 39 3PZ -0.06209 0.33440 -0.00690 -0.16647 0.02219 40 4XX 0.12429 -0.03981 -0.12729 -0.00688 -0.08789 41 4YY -0.16100 0.15956 0.12370 -0.00866 0.23381 42 4ZZ 0.02692 -0.20193 -0.06983 0.11588 -0.14857 43 4XY -0.16728 -0.12577 -0.10654 -0.00359 -0.28104 44 4XZ -0.11594 -0.17699 -0.05865 -0.09422 -0.20684 45 4YZ -0.04037 0.04607 0.10854 -0.26195 0.02821 46 4 C 1S -0.01158 -0.01226 0.00041 -0.00474 0.00119 47 2S 0.11624 -0.12765 0.08860 -0.25401 0.38144 48 2PX -0.01482 -0.00423 -0.04025 0.09715 -0.10377 49 2PY 0.16922 0.05411 0.02410 -0.03261 0.13840 50 2PZ -0.00665 -0.02747 0.03799 -0.01671 0.06295 51 3S -0.05747 1.60028 -0.12592 0.61205 0.12448 52 3PX 0.18292 -0.79407 0.17345 -0.36238 0.08523 53 3PY -0.23133 0.49056 0.10965 0.06537 -0.32433 54 3PZ 0.10494 0.59608 -0.03877 0.40378 0.02696 55 4XX -0.24329 -0.08702 -0.12694 -0.03288 0.13659 56 4YY 0.13571 0.06517 0.05262 -0.05553 -0.32646 57 4ZZ 0.07343 0.06326 0.09152 0.10743 0.18294 58 4XY 0.15557 0.04516 -0.02383 0.14301 -0.05218 59 4XZ -0.16655 -0.05228 0.12020 -0.26953 -0.14478 60 4YZ -0.10715 0.01495 0.13120 0.19516 -0.01149 61 5 H 1S -0.05530 -0.09002 -0.03327 0.02883 -0.09909 62 2S 0.11859 -0.27719 0.01712 -0.12379 -0.07099 63 6 H 1S 0.05531 0.09001 0.03328 -0.02882 -0.09910 64 2S -0.11861 0.27719 -0.01713 0.12378 -0.07100 65 7 C 1S -0.01991 -0.02448 -0.00751 -0.00423 0.00151 66 2S 0.37057 -0.67932 -0.09883 0.05184 -0.07589 67 2PX -0.05019 -0.02300 -0.05408 0.07639 0.09730 68 2PY -0.04356 -0.11350 -0.00194 -0.04510 0.01533 69 2PZ 0.13762 -0.22851 -0.00306 -0.02473 -0.00091 70 3S 0.29836 1.47868 0.49452 -0.13087 -0.12048 71 3PX 0.08866 -0.37063 0.18899 -0.04888 0.37971 72 3PY 0.24841 -0.50882 -0.09442 -0.42895 -0.09124 73 3PZ -0.12720 1.95775 -0.05171 -0.08324 -0.14836 74 4XX -0.29741 0.30703 -0.00904 -0.03233 0.03501 75 4YY 0.16141 0.02924 -0.02817 0.08799 0.08239 76 4ZZ 0.06807 -0.27724 0.05712 -0.10660 -0.12592 77 4XY 0.11863 0.06241 0.07008 0.02156 0.11446 78 4XZ 0.17945 -0.06808 0.26922 -0.15099 0.11591 79 4YZ 0.19956 0.18017 -0.18671 -0.19282 -0.01021 80 8 H 1S -0.05768 0.49285 -0.13447 0.01135 0.03315 81 2S -0.11288 0.50077 -0.02092 0.10297 -0.06442 82 9 C 1S 0.01991 0.02448 0.00751 0.00423 0.00151 83 2S -0.37065 0.67932 0.09886 -0.05184 -0.07595 84 2PX 0.05023 0.02299 0.05407 -0.07639 0.09728 85 2PY -0.04358 -0.11350 -0.00193 -0.04510 -0.01533 86 2PZ -0.13763 0.22851 0.00306 0.02473 -0.00092 87 3S -0.29824 -1.47864 -0.49456 0.13084 -0.12033 88 3PX -0.08866 0.37064 -0.18899 0.04886 0.37969 89 3PY 0.24844 -0.50885 -0.09443 -0.42895 0.09130 90 3PZ 0.12730 -1.95773 0.05169 0.08324 -0.14830 91 4XX 0.29744 -0.30703 0.00904 0.03233 0.03500 92 4YY -0.16140 -0.02924 0.02816 -0.08799 0.08240 93 4ZZ -0.06811 0.27724 -0.05711 0.10661 -0.12590 94 4XY 0.11864 0.06241 0.07007 0.02156 -0.11445 95 4XZ -0.17946 0.06808 -0.26923 0.15098 0.11592 96 4YZ 0.19953 0.18017 -0.18670 -0.19281 0.01023 97 10 H 1S 0.05772 -0.49286 0.13446 -0.01135 0.03313 98 2S 0.11291 -0.50077 0.02092 -0.10297 -0.06440 99 11 H 1S 0.08307 -0.19405 -0.13961 0.12517 -0.15786 100 2S -0.01332 -0.15855 0.02848 0.07495 -0.03475 101 12 H 1S -0.08306 0.19405 0.13961 -0.12516 -0.15787 102 2S 0.01332 0.15855 -0.02848 -0.07495 -0.03478 103 13 C 1S 0.02340 -0.04027 0.01113 -0.02454 -0.01571 104 2S 0.37337 -0.20255 -0.09295 -0.03051 -0.10321 105 2PX -0.03356 0.07591 0.03880 0.06746 0.00215 106 2PY 0.00991 0.01902 -0.04854 0.08506 -0.04960 107 2PZ -0.03197 -0.06644 0.04016 -0.02175 -0.01540 108 3S -1.26310 1.42604 -0.10444 0.62426 0.26062 109 3PX 0.36953 -0.78301 -0.12094 -0.26532 -0.01752 110 3PY -0.36109 0.66321 -0.06026 0.16048 0.08777 111 3PZ 0.28694 -0.10294 0.30479 -0.55550 -0.24806 112 4XX -0.00036 0.04670 0.33312 -0.45303 -0.05981 113 4YY -0.00264 0.08346 -0.06501 0.15790 -0.02195 114 4ZZ -0.04652 -0.16716 -0.19838 0.23505 0.05424 115 4XY -0.24600 -0.26116 -0.22045 -0.27029 0.07778 116 4XZ -0.25524 -0.18047 0.04103 0.01173 -0.38786 117 4YZ -0.04697 0.06408 0.06517 -0.07116 0.05158 118 14 H 1S 0.12594 -0.19519 -0.05543 0.17147 -0.17081 119 2S 0.09172 -0.28499 -0.10316 -0.07709 0.11973 120 15 H 1S 0.05246 0.05380 -0.16611 0.06335 0.19307 121 2S -0.07377 0.21029 0.04028 0.17401 -0.01320 122 16 C 1S -0.02340 0.04027 -0.01113 0.02454 -0.01571 123 2S -0.37341 0.20254 0.09296 0.03052 -0.10327 124 2PX 0.03355 -0.07591 -0.03880 -0.06746 0.00215 125 2PY 0.00993 0.01902 -0.04854 0.08506 0.04959 126 2PZ 0.03197 0.06644 -0.04016 0.02175 -0.01541 127 3S 1.26311 -1.42603 0.10441 -0.62428 0.26094 128 3PX -0.36956 0.78301 0.12096 0.26532 -0.01755 129 3PY -0.36112 0.66320 -0.06027 0.16049 -0.08787 130 3PZ -0.28696 0.10292 -0.30478 0.55551 -0.24814 131 4XX 0.00035 -0.04670 -0.33313 0.45303 -0.05982 132 4YY 0.00269 -0.08346 0.06502 -0.15790 -0.02194 133 4ZZ 0.04650 0.16717 0.19838 -0.23505 0.05425 134 4XY -0.24603 -0.26117 -0.22044 -0.27030 -0.07779 135 4XZ 0.25523 0.18048 -0.04102 -0.01173 -0.38786 136 4YZ -0.04699 0.06408 0.06517 -0.07116 -0.05155 137 17 H 1S -0.12596 0.19519 0.05544 -0.17148 -0.17083 138 2S -0.09170 0.28499 0.10316 0.07709 0.11973 139 18 H 1S -0.05243 -0.05380 0.16611 -0.06335 0.19306 140 2S 0.07378 -0.21029 -0.04029 -0.17401 -0.01319 141 19 O 1S 0.01502 -0.02909 0.01430 -0.00076 -0.02443 142 2S -0.32287 -0.00130 -0.11287 0.19777 -0.23397 143 2PX -0.12458 0.06128 -0.03229 0.06654 0.01432 144 2PY -0.13298 0.06110 -0.07058 0.01412 -0.00665 145 2PZ 0.02833 -0.08112 0.07417 0.01325 0.04097 146 3S 0.32584 0.86634 0.00889 -0.36929 0.95915 147 3PX 0.23047 0.31628 -0.09040 -0.26485 0.12173 148 3PY 0.15516 0.07780 0.10977 0.00503 0.28040 149 3PZ -0.05412 0.21683 -0.19121 -0.02619 -0.16461 150 4XX 0.03128 -0.06563 0.05863 0.04297 0.06756 151 4YY -0.03523 -0.00577 0.10599 0.11538 0.02429 152 4ZZ -0.04277 -0.03166 -0.13730 -0.13391 -0.23202 153 4XY 0.09941 0.08992 -0.14918 -0.04334 -0.08091 154 4XZ -0.15965 0.24992 -0.05579 0.08968 -0.05912 155 4YZ 0.10593 0.03461 -0.30608 -0.16624 -0.12368 156 20 O 1S -0.01503 0.02909 -0.01430 0.00077 -0.02443 157 2S 0.32286 0.00131 0.11287 -0.19778 -0.23399 158 2PX 0.12455 -0.06128 0.03229 -0.06654 0.01432 159 2PY -0.13300 0.06110 -0.07058 0.01412 0.00665 160 2PZ -0.02831 0.08111 -0.07417 -0.01325 0.04097 161 3S -0.32575 -0.86634 -0.00891 0.36929 0.95923 162 3PX -0.23043 -0.31629 0.09041 0.26486 0.12176 163 3PY 0.15515 0.07780 0.10978 0.00503 -0.28042 164 3PZ 0.05410 -0.21680 0.19120 0.02619 -0.16462 165 4XX -0.03130 0.06563 -0.05864 -0.04298 0.06757 166 4YY 0.03522 0.00576 -0.10599 -0.11538 0.02427 167 4ZZ 0.04277 0.03167 0.13730 0.13392 -0.23202 168 4XY 0.09937 0.08991 -0.14918 -0.04335 0.08090 169 4XZ 0.15961 -0.24991 0.05579 -0.08968 -0.05913 170 4YZ 0.10594 0.03461 -0.30607 -0.16624 0.12367 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.01271 172 2S 0.00004 0.00001 -0.00001 0.00000 0.00485 173 2PX 0.00001 0.00000 0.00000 0.00000 -0.05167 174 2PY 0.09661 -0.04083 0.00499 -0.06806 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.05185 176 3S -0.00007 -0.00002 0.00003 0.00000 -0.45918 177 3PX -0.00010 -0.00001 0.00002 0.00000 -0.25093 178 3PY -0.13197 0.07954 -0.06317 0.03909 0.00000 179 3PZ 0.00002 -0.00001 0.00000 0.00000 0.25772 180 4XX 0.00002 0.00001 -0.00001 0.00000 0.37068 181 4YY -0.00003 -0.00001 0.00001 0.00000 0.03578 182 4ZZ 0.00001 0.00000 0.00000 0.00000 -0.40617 183 4XY -0.01266 0.22687 -0.41418 -0.20229 0.00000 184 4XZ 0.00006 0.00000 -0.00001 0.00000 0.23126 185 4YZ 0.25866 0.06847 -0.37461 -0.27745 -0.00001 186 22 H 1S 0.00000 0.00001 0.00000 0.00000 0.23564 187 2S 0.00001 0.00000 0.00000 0.00000 -0.19062 188 23 H 1S -0.00004 0.00000 0.00001 0.00000 -0.21496 189 2S -0.00002 0.00000 0.00000 0.00000 0.08341 156 157 158 159 160 V V V V V Eigenvalues -- 2.37321 2.39123 2.41233 2.44114 2.46303 1 1 C 1S 0.01379 0.01635 0.01770 -0.03190 -0.00657 2 2S -0.12761 -0.01034 0.03793 -0.00418 -0.13631 3 2PX 0.09580 0.10466 0.06982 0.02881 -0.00277 4 2PY 0.03984 -0.06685 0.03109 -0.17993 0.13433 5 2PZ -0.08703 -0.00567 0.04951 -0.00740 0.02239 6 3S -1.69988 -0.22459 -1.26653 -0.09755 -0.10127 7 3PX 0.73323 0.22432 0.60525 0.39075 -0.13937 8 3PY 0.50997 0.03768 0.43977 0.06547 -0.42095 9 3PZ -0.37116 -0.04595 -0.02194 -0.12437 0.07650 10 4XX -0.09677 -0.19922 -0.10045 -0.00142 -0.26756 11 4YY -0.05519 0.00004 -0.04818 0.22280 0.21134 12 4ZZ 0.17343 0.22366 0.16072 -0.26748 -0.00191 13 4XY 0.15776 0.17957 -0.28251 -0.21084 -0.08349 14 4XZ -0.10856 -0.01945 0.02810 -0.17129 0.06163 15 4YZ 0.22357 -0.01037 -0.60953 -0.07329 0.07277 16 2 C 1S -0.06136 -0.01163 -0.04610 -0.03530 0.01364 17 2S -1.11240 -0.05960 -0.42519 -0.74700 0.16419 18 2PX 0.08421 0.09687 0.12029 -0.14041 0.04784 19 2PY 0.19275 -0.03688 0.01790 0.14689 -0.04254 20 2PZ 0.05568 -0.02749 0.12918 0.02910 0.01905 21 3S 3.28753 0.27145 1.89233 2.39845 -0.69206 22 3PX 0.13285 0.00294 0.07528 -0.25224 0.53253 23 3PY -1.90147 -0.24381 -0.82833 -1.30938 0.65747 24 3PZ 0.24149 -0.27901 0.43603 0.30150 -0.15597 25 4XX -0.04968 0.04113 -0.06677 0.07970 -0.39642 26 4YY -0.04191 -0.23755 -0.05857 -0.05067 0.44394 27 4ZZ 0.25763 0.22548 0.15769 0.09115 -0.05351 28 4XY -0.13920 0.05841 -0.06626 0.13955 -0.23486 29 4XZ -0.02992 -0.24991 -0.02752 0.04805 -0.07359 30 4YZ -0.09775 0.31335 -0.02427 -0.08229 0.15801 31 3 C 1S 0.06136 -0.01163 0.04610 0.03530 0.01364 32 2S 1.11242 -0.05954 0.42521 0.74700 0.16416 33 2PX -0.08422 0.09686 -0.12029 0.14041 0.04784 34 2PY 0.19274 0.03689 0.01790 0.14689 0.04254 35 2PZ -0.05568 -0.02749 -0.12918 -0.02911 0.01905 36 3S -3.28762 0.27134 -1.89238 -2.39844 -0.69195 37 3PX -0.13287 0.00292 -0.07527 0.25224 0.53253 38 3PY -1.90153 0.24372 -0.82836 -1.30937 -0.65743 39 3PZ -0.24142 -0.27902 -0.43602 -0.30149 -0.15594 40 4XX 0.04967 0.04113 0.06677 -0.07970 -0.39642 41 4YY 0.04194 -0.23756 0.05858 0.05066 0.44393 42 4ZZ -0.25766 0.22548 -0.15769 -0.09114 -0.05350 43 4XY -0.13921 -0.05843 -0.06625 0.13954 0.23486 44 4XZ 0.02992 -0.24991 0.02751 -0.04806 -0.07360 45 4YZ -0.09773 -0.31334 -0.02429 -0.08230 -0.15802 46 4 C 1S -0.01379 0.01635 -0.01770 0.03191 -0.00656 47 2S 0.12764 -0.01034 -0.03793 0.00419 -0.13631 48 2PX -0.09582 0.10466 -0.06981 -0.02880 -0.00277 49 2PY 0.03985 0.06686 0.03108 -0.17993 -0.13433 50 2PZ 0.08704 -0.00566 -0.04951 0.00740 0.02239 51 3S 1.69992 -0.22446 1.26654 0.09753 -0.10132 52 3PX -0.73324 0.22427 -0.60525 -0.39074 -0.13936 53 3PY 0.50996 -0.03762 0.43978 0.06547 0.42094 54 3PZ 0.37116 -0.04592 0.02194 0.12436 0.07649 55 4XX 0.09680 -0.19921 0.10044 0.00141 -0.26757 56 4YY 0.05517 0.00006 0.04817 -0.22280 0.21134 57 4ZZ -0.17344 0.22363 -0.16070 0.26750 -0.00190 58 4XY 0.15777 -0.17955 -0.28252 -0.21085 0.08349 59 4XZ 0.10854 -0.01943 -0.02810 0.17129 0.06162 60 4YZ 0.22356 0.01040 -0.60953 -0.07328 -0.07276 61 5 H 1S -0.06504 -0.06027 0.00462 -0.06813 0.18413 62 2S -0.19351 -0.05746 -0.15003 -0.13494 0.07806 63 6 H 1S 0.06504 -0.06026 -0.00463 0.06812 0.18413 64 2S 0.19352 -0.05745 0.15004 0.13494 0.07805 65 7 C 1S -0.03709 0.00994 -0.04165 0.03168 -0.03556 66 2S -0.52582 -0.30816 -0.38734 0.53410 -0.02135 67 2PX -0.22401 -0.08370 -0.14475 -0.17582 0.02299 68 2PY 0.00602 0.10924 -0.04963 -0.01919 0.10508 69 2PZ -0.12730 -0.02435 -0.04823 0.09113 0.06708 70 3S 0.98258 0.11410 1.24865 -2.24909 0.77259 71 3PX -0.44364 -0.12764 0.02084 -0.20536 0.08211 72 3PY -0.41329 -0.07890 -0.51339 0.66086 -0.02789 73 3PZ 0.71024 0.29089 0.39949 -1.34361 0.67847 74 4XX -0.07572 -0.10307 -0.06332 0.13087 -0.13286 75 4YY 0.04113 0.18649 0.10741 0.03730 -0.09534 76 4ZZ 0.14601 0.07707 -0.00609 -0.26886 0.19820 77 4XY -0.13030 -0.00460 0.13144 0.02444 0.07956 78 4XZ 0.06342 -0.16074 -0.00901 0.06489 0.01174 79 4YZ -0.25619 0.19553 -0.07049 -0.02294 0.20405 80 8 H 1S -0.14081 0.07953 -0.07413 0.03199 0.02283 81 2S 0.33184 0.09860 0.19490 -0.38933 0.21980 82 9 C 1S 0.03709 0.00994 0.04165 -0.03168 -0.03556 83 2S 0.52583 -0.30809 0.38734 -0.53411 -0.02136 84 2PX 0.22403 -0.08370 0.14475 0.17581 0.02299 85 2PY 0.00603 -0.10923 -0.04964 -0.01919 -0.10508 86 2PZ 0.12730 -0.02434 0.04823 -0.09113 0.06708 87 3S -0.98258 0.11390 -1.24861 2.24909 0.77258 88 3PX 0.44369 -0.12763 -0.02084 0.20535 0.08210 89 3PY -0.41330 0.07885 -0.51340 0.66088 0.02790 90 3PZ -0.71025 0.29078 -0.39946 1.34360 0.67849 91 4XX 0.07573 -0.10306 0.06331 -0.13087 -0.13286 92 4YY -0.04114 0.18648 -0.10741 -0.03729 -0.09535 93 4ZZ -0.14602 0.07705 0.00609 0.26886 0.19821 94 4XY -0.13031 0.00458 0.13144 0.02444 -0.07956 95 4XZ -0.06339 -0.16075 0.00901 -0.06490 0.01173 96 4YZ -0.25617 -0.19555 -0.07049 -0.02294 -0.20404 97 10 H 1S 0.14081 0.07954 0.07413 -0.03199 0.02283 98 2S -0.33185 0.09856 -0.19490 0.38933 0.21981 99 11 H 1S -0.10272 0.16998 -0.02257 -0.07204 -0.29993 100 2S -0.35142 0.01352 -0.11433 -0.25864 -0.12918 101 12 H 1S 0.10269 0.16999 0.02257 0.07204 -0.29993 102 2S 0.35142 0.01354 0.11432 0.25865 -0.12919 103 13 C 1S -0.09675 0.00242 -0.06697 -0.03317 -0.00983 104 2S -0.74077 0.08105 -0.57561 0.16252 0.22544 105 2PX 0.03382 -0.01571 0.01428 -0.03259 0.00389 106 2PY 0.04808 0.04901 0.06879 0.09161 0.01615 107 2PZ -0.10259 0.01130 -0.03379 -0.15897 -0.09459 108 3S 4.31795 -0.05336 2.88680 1.20731 0.10940 109 3PX -0.29091 0.05376 -0.28167 0.75746 -0.05369 110 3PY 1.32859 -0.07918 0.63546 0.24622 -0.00707 111 3PZ -1.13137 0.01794 -0.96932 -0.30038 -0.10971 112 4XX -0.20213 0.06157 -0.27739 -0.33349 -0.04577 113 4YY 0.17901 -0.07870 0.15332 0.24502 -0.10110 114 4ZZ 0.04452 0.01633 0.14564 -0.02828 0.05354 115 4XY 0.02141 0.05015 0.08302 -0.19260 0.04379 116 4XZ -0.01457 -0.29158 -0.17788 0.26544 0.04015 117 4YZ -0.35852 -0.06353 0.08369 0.12501 0.01594 118 14 H 1S -0.27686 -0.14141 -0.20013 0.33786 -0.02374 119 2S -0.09614 0.10226 -0.08017 0.12516 0.07873 120 15 H 1S -0.16308 0.08809 0.07949 -0.22658 0.01483 121 2S 0.11911 -0.02963 0.05626 -0.19314 0.01578 122 16 C 1S 0.09675 0.00243 0.06697 0.03317 -0.00983 123 2S 0.74075 0.08111 0.57561 -0.16252 0.22541 124 2PX -0.03382 -0.01571 -0.01428 0.03259 0.00389 125 2PY 0.04809 -0.04901 0.06879 0.09161 -0.01616 126 2PZ 0.10259 0.01131 0.03378 0.15897 -0.09459 127 3S -4.31793 -0.05361 -2.88679 -1.20730 0.10954 128 3PX 0.29091 0.05381 0.28167 -0.75745 -0.05371 129 3PY 1.32859 0.07927 0.63548 0.24623 0.00704 130 3PZ 1.13132 0.01800 0.96930 0.30037 -0.10975 131 4XX 0.20212 0.06156 0.27739 0.33349 -0.04578 132 4YY -0.17901 -0.07870 -0.15333 -0.24501 -0.10110 133 4ZZ -0.04451 0.01633 -0.14564 0.02828 0.05355 134 4XY 0.02141 -0.05015 0.08302 -0.19260 -0.04380 135 4XZ 0.01456 -0.29157 0.17787 -0.26544 0.04015 136 4YZ -0.35852 0.06350 0.08369 0.12501 -0.01594 137 17 H 1S 0.27686 -0.14138 0.20013 -0.33786 -0.02376 138 2S 0.09615 0.10228 0.08018 -0.12516 0.07872 139 18 H 1S 0.16309 0.08809 -0.07949 0.22658 0.01483 140 2S -0.11910 -0.02965 -0.05626 0.19314 0.01578 141 19 O 1S -0.01146 -0.00330 -0.00823 0.00932 0.01138 142 2S -0.29412 0.11152 -0.12823 -0.10983 0.20645 143 2PX -0.07251 0.00227 -0.03408 -0.03313 0.03902 144 2PY -0.02422 0.02609 -0.02427 -0.04418 0.02964 145 2PZ 0.04168 0.02467 0.04966 0.02585 0.01898 146 3S 0.94372 -0.19838 0.46146 -0.23947 -0.61439 147 3PX 0.40959 -0.15911 0.15053 -0.13568 -0.23875 148 3PY 0.15717 -0.00156 0.15760 0.06964 -0.15316 149 3PZ -0.09361 0.00785 -0.09672 -0.12125 -0.12619 150 4XX 0.03452 -0.29019 0.11450 -0.20119 -0.19983 151 4YY -0.10874 0.06341 0.04496 0.06518 0.06605 152 4ZZ -0.03487 0.21879 -0.23559 0.19104 0.23359 153 4XY 0.10505 0.12670 0.02131 0.07819 -0.11941 154 4XZ -0.04447 -0.14264 0.03513 -0.32822 -0.06190 155 4YZ 0.10083 0.09876 -0.13085 -0.01209 -0.22831 156 20 O 1S 0.01146 -0.00330 0.00823 -0.00932 0.01137 157 2S 0.29409 0.11154 0.12824 0.10984 0.20645 158 2PX 0.07251 0.00227 0.03408 0.03313 0.03902 159 2PY -0.02422 -0.02609 -0.02427 -0.04418 -0.02965 160 2PZ -0.04168 0.02467 -0.04966 -0.02585 0.01898 161 3S -0.94362 -0.19846 -0.46148 0.23946 -0.61436 162 3PX -0.40956 -0.15915 -0.15053 0.13568 -0.23875 163 3PY 0.15715 0.00156 0.15761 0.06964 0.15316 164 3PZ 0.09360 0.00786 0.09673 0.12125 -0.12619 165 4XX -0.03449 -0.29020 -0.11451 0.20118 -0.19983 166 4YY 0.10873 0.06343 -0.04497 -0.06518 0.06605 167 4ZZ 0.03484 0.21879 0.23561 -0.19104 0.23358 168 4XY 0.10507 -0.12670 0.02131 0.07818 0.11942 169 4XZ 0.04448 -0.14265 -0.03513 0.32821 -0.06189 170 4YZ 0.10085 -0.09875 -0.13085 -0.01211 0.22831 171 21 C 1S 0.00000 0.00653 0.00000 0.00000 0.00046 172 2S 0.00000 0.07477 0.00001 0.00000 0.14835 173 2PX 0.00000 -0.01360 0.00000 0.00000 0.07122 174 2PY 0.03284 0.00000 -0.02054 0.07974 0.00000 175 2PZ 0.00000 0.01033 0.00000 0.00000 -0.05403 176 3S -0.00002 -0.21507 -0.00001 0.00000 0.11078 177 3PX -0.00001 -0.19841 -0.00001 0.00000 -0.18899 178 3PY 0.01361 0.00000 0.02675 0.03902 0.00000 179 3PZ 0.00000 0.02312 -0.00001 0.00000 -0.03506 180 4XX 0.00003 -0.27991 0.00000 -0.00001 0.28322 181 4YY 0.00001 -0.11845 0.00000 0.00000 0.04925 182 4ZZ -0.00004 0.38591 0.00000 0.00001 -0.34742 183 4XY 0.13453 0.00000 -0.11475 0.15312 0.00000 184 4XZ 0.00001 0.09974 0.00000 0.00000 0.09132 185 4YZ 0.12300 0.00001 -0.20558 0.13651 0.00000 186 22 H 1S 0.00003 -0.18884 0.00001 -0.00001 0.21113 187 2S -0.00001 0.10627 0.00000 0.00000 -0.12065 188 23 H 1S -0.00002 0.07524 0.00000 0.00000 -0.22299 189 2S 0.00001 -0.09994 0.00000 0.00000 -0.03580 161 162 163 164 165 V V V V V Eigenvalues -- 2.46838 2.48834 2.54457 2.57287 2.62386 1 1 C 1S 0.02336 0.00311 -0.02554 -0.05142 0.02077 2 2S -0.05288 -0.06310 -0.22418 -0.47838 0.10151 3 2PX 0.11872 0.02351 -0.01809 0.07127 0.05349 4 2PY -0.07525 0.02758 0.01439 -0.09934 -0.04622 5 2PZ -0.06636 -0.00721 0.02846 -0.04525 -0.03711 6 3S -0.34323 -0.34178 2.55920 2.27999 -0.47994 7 3PX 0.30170 0.34376 -1.17446 -0.89437 0.32664 8 3PY 0.14692 -0.20210 -0.91115 -0.93783 0.01549 9 3PZ -0.16152 -0.05124 0.66515 0.36773 -0.15257 10 4XX -0.04206 -0.00967 0.11198 0.13404 -0.13248 11 4YY 0.04103 -0.02048 0.00097 0.17058 0.05496 12 4ZZ 0.06865 0.04489 -0.08789 -0.24358 0.05626 13 4XY 0.13491 -0.02749 -0.04631 0.18161 0.08174 14 4XZ 0.07850 0.03123 -0.11972 -0.23850 0.11160 15 4YZ -0.06444 -0.28510 -0.17660 0.02652 -0.01929 16 2 C 1S -0.03437 -0.00799 0.08490 0.00525 -0.01105 17 2S -0.16331 -0.25491 0.72967 -0.47191 -0.10745 18 2PX 0.02448 -0.01162 0.01225 -0.14165 0.10017 19 2PY 0.00253 0.04280 -0.04364 0.11053 0.01951 20 2PZ -0.00623 -0.06065 0.11440 0.00902 0.00696 21 3S 0.97875 0.65364 -3.51764 0.74468 0.45861 22 3PX 0.03175 0.68474 0.29228 -0.38065 0.31687 23 3PY -0.86952 -0.48058 1.63326 -0.47523 -0.38082 24 3PZ 0.18165 0.28235 0.17729 0.02924 0.17207 25 4XX 0.22219 0.00045 -0.03050 -0.01595 -0.07111 26 4YY -0.52103 0.08652 0.13762 0.18899 -0.07017 27 4ZZ 0.30070 -0.01604 -0.15949 -0.00527 0.16071 28 4XY -0.09198 -0.01449 -0.06885 0.16727 -0.25236 29 4XZ -0.09719 -0.00259 -0.05645 0.01643 -0.20535 30 4YZ -0.00766 -0.00236 -0.22630 -0.05086 -0.03227 31 3 C 1S -0.03437 0.00799 -0.08490 -0.00525 -0.01105 32 2S -0.16331 0.25491 -0.72968 0.47190 -0.10745 33 2PX 0.02449 0.01162 -0.01225 0.14165 0.10017 34 2PY -0.00253 0.04280 -0.04364 0.11053 -0.01951 35 2PZ -0.00622 0.06065 -0.11440 -0.00902 0.00696 36 3S 0.97876 -0.65365 3.51766 -0.74468 0.45859 37 3PX 0.03176 -0.68473 -0.29228 0.38064 0.31687 38 3PY 0.86952 -0.48058 1.63327 -0.47524 0.38081 39 3PZ 0.18163 -0.28235 -0.17731 -0.02924 0.17206 40 4XX 0.22219 -0.00045 0.03050 0.01595 -0.07110 41 4YY -0.52103 -0.08652 -0.13763 -0.18899 -0.07017 42 4ZZ 0.30070 0.01603 0.15950 0.00527 0.16071 43 4XY 0.09198 -0.01448 -0.06885 0.16727 0.25236 44 4XZ -0.09719 0.00259 0.05645 -0.01643 -0.20535 45 4YZ 0.00768 -0.00236 -0.22629 -0.05086 0.03227 46 4 C 1S 0.02336 -0.00311 0.02554 0.05142 0.02077 47 2S -0.05287 0.06310 0.22418 0.47838 0.10152 48 2PX 0.11872 -0.02351 0.01809 -0.07127 0.05348 49 2PY 0.07525 0.02758 0.01439 -0.09934 0.04622 50 2PZ -0.06636 0.00721 -0.02846 0.04525 -0.03711 51 3S -0.34326 0.34178 -2.55920 -2.27999 -0.47996 52 3PX 0.30172 -0.34376 1.17446 0.89436 0.32665 53 3PY -0.14694 -0.20210 -0.91117 -0.93783 -0.01551 54 3PZ -0.16152 0.05125 -0.66513 -0.36771 -0.15257 55 4XX -0.04206 0.00967 -0.11197 -0.13404 -0.13248 56 4YY 0.04103 0.02048 -0.00098 -0.17058 0.05496 57 4ZZ 0.06866 -0.04488 0.08789 0.24358 0.05626 58 4XY -0.13491 -0.02749 -0.04631 0.18162 -0.08173 59 4XZ 0.07850 -0.03123 0.11973 0.23849 0.11160 60 4YZ 0.06444 -0.28510 -0.17660 0.02653 0.01929 61 5 H 1S -0.08802 -0.03070 0.00247 -0.14226 0.00541 62 2S -0.08826 -0.01527 0.40807 0.38239 -0.10203 63 6 H 1S -0.08802 0.03070 -0.00248 0.14227 0.00541 64 2S -0.08827 0.01527 -0.40807 -0.38240 -0.10204 65 7 C 1S 0.00664 0.04664 -0.04924 0.07490 -0.00440 66 2S 0.11525 -0.03355 -0.56412 0.80639 0.19433 67 2PX -0.12822 0.05862 0.25398 -0.01813 0.12136 68 2PY -0.06729 0.09608 -0.04494 0.14484 -0.07479 69 2PZ 0.01217 -0.04865 -0.05098 0.05652 0.03510 70 3S -0.27292 -1.28243 2.75635 -3.47827 -0.30403 71 3PX -0.03622 0.55675 0.72121 -0.51570 0.44612 72 3PY 0.16483 1.07873 -0.54355 1.34764 0.29619 73 3PZ -0.24562 -0.01662 0.97114 -0.41956 -0.38734 74 4XX -0.08656 -0.02834 0.15634 0.12703 -0.08119 75 4YY -0.04348 -0.29166 0.17619 -0.41335 -0.03764 76 4ZZ 0.13824 0.42642 -0.27408 0.16973 0.06144 77 4XY 0.00927 -0.05223 -0.24275 0.13321 -0.04031 78 4XZ -0.12833 0.00918 0.40127 -0.11751 0.38830 79 4YZ -0.09269 0.17657 0.12220 0.28925 0.02074 80 8 H 1S -0.13062 -0.06934 0.13043 0.21204 -0.09691 81 2S -0.03019 -0.00420 0.07924 -0.08444 -0.08706 82 9 C 1S 0.00664 -0.04664 0.04924 -0.07490 -0.00440 83 2S 0.11522 0.03355 0.56413 -0.80639 0.19432 84 2PX -0.12822 -0.05862 -0.25398 0.01813 0.12136 85 2PY 0.06729 0.09608 -0.04493 0.14484 0.07479 86 2PZ 0.01216 0.04864 0.05098 -0.05652 0.03510 87 3S -0.27281 1.28244 -2.75636 3.47829 -0.30399 88 3PX -0.03622 -0.55676 -0.72121 0.51570 0.44613 89 3PY -0.16479 1.07873 -0.54356 1.34765 -0.29618 90 3PZ -0.24557 0.01661 -0.97115 0.41955 -0.38734 91 4XX -0.08656 0.02834 -0.15633 -0.12703 -0.08120 92 4YY -0.04347 0.29167 -0.17619 0.41335 -0.03763 93 4ZZ 0.13823 -0.42642 0.27407 -0.16973 0.06145 94 4XY -0.00927 -0.05224 -0.24275 0.13321 0.04031 95 4XZ -0.12833 -0.00917 -0.40127 0.11750 0.38830 96 4YZ 0.09270 0.17656 0.12221 0.28924 -0.02073 97 10 H 1S -0.13063 0.06934 -0.13043 -0.21204 -0.09691 98 2S -0.03018 0.00420 -0.07925 0.08444 -0.08707 99 11 H 1S 0.36914 0.01533 0.06894 0.06024 0.05948 100 2S 0.16371 -0.07626 0.27229 -0.07312 0.11082 101 12 H 1S 0.36914 -0.01533 -0.06894 -0.06025 0.05948 102 2S 0.16371 0.07625 -0.27229 0.07312 0.11082 103 13 C 1S 0.02466 -0.00745 -0.01564 -0.03195 0.00738 104 2S -0.06243 -0.19444 -0.28105 -0.06149 -0.18612 105 2PX -0.01180 -0.02818 0.01510 -0.03243 0.02470 106 2PY 0.04456 -0.01467 0.06258 0.08774 -0.02051 107 2PZ 0.13377 -0.00967 0.16720 -0.02200 0.10846 108 3S -0.50974 0.86256 -0.11445 1.04764 -0.15760 109 3PX 0.01621 0.97774 -0.16062 0.22445 -0.16685 110 3PY -0.02446 0.13886 0.41781 0.55393 0.10150 111 3PZ 0.28027 -0.14545 0.02348 -0.24260 -0.00137 112 4XX 0.17597 0.04739 -0.03430 -0.14622 0.10127 113 4YY 0.06718 -0.04047 0.16228 0.25715 0.03636 114 4ZZ -0.15476 0.05361 -0.08469 -0.16222 -0.06016 115 4XY -0.01197 -0.38271 0.04052 0.18747 0.00107 116 4XZ 0.03296 0.39847 -0.08593 -0.18502 0.08340 117 4YZ -0.09606 -0.18528 -0.30488 -0.17043 -0.06267 118 14 H 1S -0.01950 0.35218 -0.08944 -0.13752 -0.02735 119 2S 0.04334 0.08401 0.07917 0.24100 0.01581 120 15 H 1S -0.05169 -0.52746 0.03153 0.07557 -0.03541 121 2S 0.00453 -0.12751 0.18894 -0.09585 0.10678 122 16 C 1S 0.02466 0.00745 0.01564 0.03195 0.00738 123 2S -0.06245 0.19444 0.28106 0.06149 -0.18611 124 2PX -0.01180 0.02818 -0.01510 0.03243 0.02470 125 2PY -0.04456 -0.01467 0.06258 0.08774 0.02051 126 2PZ 0.13377 0.00967 -0.16720 0.02199 0.10846 127 3S -0.50966 -0.86255 0.11444 -1.04764 -0.15766 128 3PX 0.01618 -0.97774 0.16063 -0.22445 -0.16684 129 3PY 0.02443 0.13887 0.41780 0.55393 -0.10147 130 3PZ 0.28025 0.14544 -0.02348 0.24259 -0.00135 131 4XX 0.17597 -0.04739 0.03430 0.14622 0.10127 132 4YY 0.06719 0.04047 -0.16229 -0.25716 0.03636 133 4ZZ -0.15476 -0.05360 0.08470 0.16223 -0.06016 134 4XY 0.01197 -0.38272 0.04052 0.18747 -0.00107 135 4XZ 0.03296 -0.39847 0.08593 0.18502 0.08340 136 4YZ 0.09606 -0.18528 -0.30488 -0.17042 0.06266 137 17 H 1S -0.01951 -0.35218 0.08945 0.13752 -0.02734 138 2S 0.04333 -0.08401 -0.07916 -0.24100 0.01581 139 18 H 1S -0.05169 0.52746 -0.03153 -0.07557 -0.03541 140 2S 0.00454 0.12751 -0.18894 0.09585 0.10677 141 19 O 1S 0.00424 0.00812 -0.00144 -0.01999 -0.03883 142 2S 0.13435 0.16866 0.26870 -0.04612 -0.69559 143 2PX 0.02244 -0.00449 0.07590 0.01551 0.02737 144 2PY 0.01836 0.05620 0.05693 0.05206 -0.08655 145 2PZ 0.01412 -0.04618 -0.01580 0.02961 -0.04794 146 3S -0.36326 -0.56987 -0.27965 0.18178 2.21493 147 3PX -0.04688 -0.10928 -0.04100 -0.21237 0.15956 148 3PY -0.17054 -0.26927 -0.29155 0.02490 0.99494 149 3PZ -0.13250 0.20689 -0.00173 0.00835 0.17167 150 4XX 0.03150 0.12992 -0.06793 0.10694 -0.15117 151 4YY -0.02048 -0.05083 -0.19739 0.11892 0.45066 152 4ZZ 0.00447 -0.01027 0.21839 -0.28748 -0.45752 153 4XY -0.22270 -0.09968 -0.27933 -0.13021 0.02748 154 4XZ 0.02467 0.22209 -0.01159 -0.08727 0.00248 155 4YZ -0.30547 0.10949 -0.05126 -0.01990 0.18658 156 20 O 1S 0.00424 -0.00812 0.00144 0.01999 -0.03883 157 2S 0.13435 -0.16866 -0.26870 0.04613 -0.69559 158 2PX 0.02244 0.00449 -0.07590 -0.01551 0.02737 159 2PY -0.01836 0.05620 0.05693 0.05206 0.08655 160 2PZ 0.01412 0.04618 0.01580 -0.02961 -0.04794 161 3S -0.36324 0.56985 0.27964 -0.18180 2.21490 162 3PX -0.04687 0.10928 0.04100 0.21237 0.15956 163 3PY 0.17054 -0.26927 -0.29155 0.02491 -0.99494 164 3PZ -0.13250 -0.20689 0.00173 -0.00834 0.17167 165 4XX 0.03151 -0.12992 0.06793 -0.10694 -0.15118 166 4YY -0.02049 0.05083 0.19739 -0.11893 0.45066 167 4ZZ 0.00446 0.01027 -0.21839 0.28749 -0.45751 168 4XY 0.22270 -0.09968 -0.27932 -0.13020 -0.02748 169 4XZ 0.02468 -0.22209 0.01160 0.08727 0.00248 170 4YZ 0.30547 0.10949 -0.05125 -0.01990 -0.18658 171 21 C 1S -0.02154 0.00000 0.00000 0.00000 0.05592 172 2S -0.03997 0.00000 0.00000 0.00001 -0.48822 173 2PX 0.05220 0.00000 0.00000 0.00000 -0.36467 174 2PY 0.00000 -0.04613 -0.08044 0.13289 0.00001 175 2PZ -0.08179 0.00000 0.00000 0.00000 0.34382 176 3S 0.66164 0.00000 0.00001 -0.00001 -1.59745 177 3PX 0.34955 0.00000 0.00000 0.00000 -0.61563 178 3PY 0.00000 0.00924 -0.12145 0.30591 0.00001 179 3PZ 0.02489 0.00000 0.00000 -0.00001 0.44000 180 4XX 0.56435 0.00000 0.00000 0.00000 -0.07756 181 4YY 0.00254 0.00000 0.00000 -0.00001 0.19209 182 4ZZ -0.57975 0.00000 -0.00001 0.00001 0.01723 183 4XY 0.00000 0.00728 -0.22780 0.08687 0.00000 184 4XZ -0.04019 0.00000 0.00000 -0.00001 0.48267 185 4YZ 0.00000 -0.02647 0.06451 -0.39550 -0.00001 186 22 H 1S 0.23106 0.00000 0.00000 0.00000 0.09716 187 2S -0.25909 0.00000 0.00000 0.00000 -0.00887 188 23 H 1S -0.27375 0.00000 0.00000 0.00000 0.03663 189 2S 0.17968 0.00000 0.00000 0.00000 0.01206 166 167 168 169 170 V V V V V Eigenvalues -- 2.66999 2.67646 2.69547 2.70666 2.72697 1 1 C 1S 0.06728 0.02066 -0.03303 -0.03447 0.02413 2 2S 0.28575 0.08021 -0.43872 -0.14439 0.15296 3 2PX 0.04371 0.05898 0.07001 -0.12272 0.05355 4 2PY 0.10903 -0.03707 -0.11795 0.10605 -0.07863 5 2PZ -0.02168 -0.03193 -0.02374 0.07017 -0.03735 6 3S -3.64476 -0.53223 2.25548 0.77231 -2.23818 7 3PX 1.51569 0.31174 -0.78356 -0.39754 1.05411 8 3PY 1.18393 -0.06705 -1.12636 0.15436 0.76099 9 3PZ -0.79881 -0.10913 0.43825 0.25305 -0.62672 10 4XX -0.19279 -0.07600 -0.00131 0.15061 0.03603 11 4YY -0.18339 0.05541 0.23758 -0.02509 0.12026 12 4ZZ 0.39273 0.00742 -0.08104 -0.07551 -0.11905 13 4XY -0.00284 0.06428 0.21730 -0.20998 -0.15271 14 4XZ 0.23701 0.16531 -0.18889 -0.26652 0.22603 15 4YZ 0.19747 -0.04143 -0.07595 0.13172 -0.11100 16 2 C 1S -0.03683 -0.00812 0.00354 -0.00267 -0.06071 17 2S -0.63192 -0.06668 -0.26778 -0.07276 -0.88322 18 2PX 0.18140 -0.04736 -0.01984 -0.17764 0.01725 19 2PY 0.06939 0.00974 0.08860 0.02257 0.12393 20 2PZ -0.05435 -0.23736 0.07736 0.04777 -0.09102 21 3S 2.33845 0.39093 -0.24084 0.07434 3.15990 22 3PX 0.37850 -0.06409 -0.13613 -0.72609 -0.04637 23 3PY -1.37281 -0.24146 -0.03193 -0.02004 -1.78371 24 3PZ -0.30251 -0.88194 -0.14553 0.23362 0.24372 25 4XX -0.04503 0.47134 0.01050 -0.23939 0.28813 26 4YY 0.12174 -0.02013 0.16451 -0.04615 0.04577 27 4ZZ 0.08672 -0.43619 -0.04036 0.30546 -0.12716 28 4XY -0.09533 -0.00869 0.22378 0.38594 -0.08094 29 4XZ -0.31277 0.22056 -0.11416 0.46594 0.12531 30 4YZ 0.15983 0.45770 -0.01481 -0.05801 -0.16080 31 3 C 1S 0.03683 -0.00811 -0.00354 -0.00267 0.06071 32 2S 0.63193 -0.06661 0.26778 -0.07278 0.88322 33 2PX -0.18140 -0.04738 0.01984 -0.17764 -0.01725 34 2PY 0.06940 -0.00974 0.08860 -0.02257 0.12393 35 2PZ 0.05438 -0.23737 -0.07734 0.04777 0.09102 36 3S -2.33849 0.39076 0.24082 0.07436 -3.15990 37 3PX -0.37850 -0.06413 0.13610 -0.72610 0.04635 38 3PY -1.37283 0.24132 -0.03194 0.02007 -1.78371 39 3PZ 0.30262 -0.88191 0.14560 0.23362 -0.24370 40 4XX 0.04498 0.47135 -0.01053 -0.23939 -0.28814 41 4YY -0.12173 -0.02017 -0.16452 -0.04614 -0.04577 42 4ZZ -0.08669 -0.43618 0.04039 0.30545 0.12716 43 4XY -0.09533 0.00869 0.22376 -0.38594 -0.08095 44 4XZ 0.31275 0.22060 0.11417 0.46594 -0.12530 45 4YZ 0.15988 -0.45769 -0.01478 0.05802 -0.16080 46 4 C 1S -0.06729 0.02066 0.03303 -0.03447 -0.02413 47 2S -0.28576 0.08021 0.43871 -0.14441 -0.15297 48 2PX -0.04371 0.05897 -0.07002 -0.12272 -0.05355 49 2PY 0.10903 0.03707 -0.11795 -0.10604 -0.07863 50 2PZ 0.02168 -0.03193 0.02374 0.07017 0.03736 51 3S 3.64481 -0.53201 -2.25541 0.77241 2.23818 52 3PX -1.51571 0.31164 0.78352 -0.39757 -1.05411 53 3PY 1.18394 0.06710 -1.12638 -0.15430 0.76101 54 3PZ 0.79879 -0.10908 -0.43821 0.25306 0.62671 55 4XX 0.19280 -0.07598 0.00133 0.15062 -0.03603 56 4YY 0.18339 0.05542 -0.23759 -0.02508 -0.12026 57 4ZZ -0.39274 0.00738 0.08104 -0.07551 0.11906 58 4XY -0.00284 -0.06426 0.21731 0.20996 -0.15272 59 4XZ -0.23702 0.16530 0.18887 -0.26653 -0.22603 60 4YZ 0.19746 0.04144 -0.07596 -0.13172 -0.11100 61 5 H 1S 0.10612 0.02620 -0.10710 -0.00125 0.01049 62 2S -0.53062 -0.07358 0.40451 0.09117 -0.36708 63 6 H 1S -0.10612 0.02619 0.10710 -0.00125 -0.01049 64 2S 0.53063 -0.07355 -0.40450 0.09119 0.36709 65 7 C 1S -0.03002 0.04441 -0.03661 0.04852 0.01588 66 2S 0.06278 0.16538 -0.23080 0.09087 0.15968 67 2PX -0.15617 -0.01135 -0.02714 0.04981 -0.21522 68 2PY -0.02024 -0.10879 -0.14669 -0.11546 0.00749 69 2PZ 0.05203 -0.04764 -0.08633 -0.09522 0.00759 70 3S -0.10179 -1.11811 1.30838 -0.99488 -1.29179 71 3PX -0.20488 -0.14751 -0.55102 -0.01995 -0.34879 72 3PY 0.16728 -0.08473 -0.87171 -0.01425 0.33034 73 3PZ -0.05879 -0.57261 0.82644 -0.28987 -0.72344 74 4XX 0.06230 -0.24778 -0.15345 -0.42285 0.17331 75 4YY 0.19378 0.12570 0.52151 0.15771 -0.03054 76 4ZZ -0.31836 0.12878 -0.32646 0.31092 -0.15835 77 4XY -0.08977 -0.13386 0.35745 -0.10056 -0.19096 78 4XZ -0.00587 -0.16420 -0.10985 -0.09336 -0.18268 79 4YZ 0.41442 -0.17558 0.06242 -0.04564 -0.03881 80 8 H 1S 0.22068 -0.11372 0.21310 -0.08685 0.01138 81 2S -0.15753 -0.11470 0.25514 0.06386 -0.18629 82 9 C 1S 0.03001 0.04441 0.03661 0.04852 -0.01588 83 2S -0.06279 0.16540 0.23080 0.09087 -0.15968 84 2PX 0.15617 -0.01133 0.02714 0.04981 0.21522 85 2PY -0.02026 0.10878 -0.14668 0.11546 0.00749 86 2PZ -0.05202 -0.04764 0.08633 -0.09523 -0.00759 87 3S 0.10190 -1.11823 -1.30836 -0.99486 1.29177 88 3PX 0.20489 -0.14745 0.55103 -0.01998 0.34878 89 3PY 0.16727 0.08468 -0.87173 0.01427 0.33035 90 3PZ 0.05885 -0.57269 -0.82642 -0.28984 0.72344 91 4XX -0.06228 -0.24777 0.15344 -0.42285 -0.17332 92 4YY -0.19379 0.12566 -0.52151 0.15772 0.03054 93 4ZZ 0.31834 0.12882 0.32647 0.31091 0.15835 94 4XY -0.08979 0.13386 0.35744 0.10054 -0.19096 95 4XZ 0.00589 -0.16421 0.10985 -0.09338 0.18268 96 4YZ 0.41441 0.17563 0.06243 0.04564 -0.03881 97 10 H 1S -0.22067 -0.11375 -0.21310 -0.08684 -0.01138 98 2S 0.15755 -0.11471 -0.25513 0.06387 0.18629 99 11 H 1S 0.00562 0.02221 0.05824 0.01594 -0.03623 100 2S -0.29107 0.07468 -0.19443 0.00499 -0.45461 101 12 H 1S -0.00562 0.02221 -0.05824 0.01594 0.03623 102 2S 0.29106 0.07472 0.19443 0.00498 0.45461 103 13 C 1S -0.01204 -0.04880 -0.00203 0.01512 0.02354 104 2S 0.16609 -0.20567 -0.29075 0.00718 0.03357 105 2PX 0.01581 0.04139 -0.00364 0.03821 0.00563 106 2PY 0.02064 -0.09685 -0.07571 0.02332 -0.17186 107 2PZ -0.10851 -0.11121 0.02898 0.07913 -0.11982 108 3S 0.57931 0.87362 0.47679 -0.33670 0.53625 109 3PX -0.13993 -0.12845 -0.01666 -0.17267 0.00800 110 3PY 0.22794 -0.10050 0.10622 0.08267 -0.35193 111 3PZ -0.03220 -0.61011 -0.21799 0.13237 -0.46635 112 4XX -0.10807 -0.29471 0.20113 0.11713 0.32088 113 4YY 0.07767 -0.13165 -0.29135 0.02605 -0.55313 114 4ZZ -0.06406 0.40447 0.17649 -0.12044 0.28033 115 4XY -0.02547 0.01138 0.00465 0.04788 0.02529 116 4XZ 0.18795 0.01341 0.17896 0.07287 -0.07671 117 4YZ 0.04408 0.24996 -0.22799 -0.09628 -0.22518 118 14 H 1S 0.06040 0.01841 -0.05548 -0.06114 -0.19254 119 2S -0.13378 0.01013 0.00553 -0.05116 0.06499 120 15 H 1S -0.03427 0.05075 -0.19328 0.01045 -0.10031 121 2S 0.03559 0.13639 0.08450 0.12449 -0.00059 122 16 C 1S 0.01204 -0.04880 0.00204 0.01512 -0.02354 123 2S -0.16607 -0.20566 0.29077 0.00717 -0.03358 124 2PX -0.01582 0.04139 0.00364 0.03821 -0.00563 125 2PY 0.02063 0.09685 -0.07572 -0.02331 -0.17185 126 2PZ 0.10852 -0.11120 -0.02897 0.07913 0.11982 127 3S -0.57939 0.87351 -0.47685 -0.33670 -0.53624 128 3PX 0.13995 -0.12842 0.01666 -0.17267 -0.00800 129 3PY 0.22793 0.10054 0.10621 -0.08266 -0.35192 130 3PZ 0.03225 -0.61009 0.21803 0.13236 0.46635 131 4XX 0.10810 -0.29471 -0.20111 0.11714 -0.32088 132 4YY -0.07765 -0.13165 0.29135 0.02603 0.55312 133 4ZZ 0.06403 0.40447 -0.17651 -0.12043 -0.28032 134 4XY -0.02548 -0.01139 0.00465 -0.04788 0.02530 135 4XZ -0.18796 0.01338 -0.17896 0.07287 0.07671 136 4YZ 0.04410 -0.24995 -0.22798 0.09629 -0.22520 137 17 H 1S -0.06041 0.01841 0.05548 -0.06115 0.19254 138 2S 0.13378 0.01015 -0.00553 -0.05116 -0.06499 139 18 H 1S 0.03427 0.05076 0.19328 0.01044 0.10031 140 2S -0.03560 0.13637 -0.08450 0.12449 0.00059 141 19 O 1S -0.02057 -0.02200 0.01340 -0.02899 -0.03000 142 2S -0.20504 -0.35761 -0.04555 -0.35486 -0.26907 143 2PX -0.01414 -0.03414 -0.03795 0.01182 0.01572 144 2PY -0.00158 -0.01702 -0.02571 -0.02911 -0.00305 145 2PZ 0.01217 0.00149 0.00114 0.01683 0.01427 146 3S 0.62618 1.22232 0.22627 1.29523 0.74983 147 3PX 0.14112 0.28585 0.31904 0.10524 -0.12017 148 3PY 0.12865 0.36497 -0.01230 0.53475 0.36867 149 3PZ -0.09174 0.01657 -0.07786 -0.07977 -0.00936 150 4XX 0.20155 -0.02708 0.06598 -0.10440 -0.03365 151 4YY -0.09444 0.08168 -0.01463 0.09111 0.10448 152 4ZZ -0.21420 -0.17134 -0.01553 -0.09890 -0.16282 153 4XY -0.19474 0.02418 0.16766 0.05343 -0.12668 154 4XZ -0.20088 -0.04582 0.17673 -0.28357 -0.29555 155 4YZ -0.01544 -0.02885 -0.16328 -0.01990 0.14153 156 20 O 1S 0.02057 -0.02200 -0.01340 -0.02899 0.03000 157 2S 0.20508 -0.35758 0.04554 -0.35487 0.26907 158 2PX 0.01414 -0.03413 0.03796 0.01182 -0.01572 159 2PY -0.00158 0.01702 -0.02571 0.02911 -0.00305 160 2PZ -0.01217 0.00148 -0.00114 0.01683 -0.01427 161 3S -0.62631 1.22221 -0.22624 1.29524 -0.74984 162 3PX -0.14115 0.28581 -0.31905 0.10525 0.12018 163 3PY 0.12869 -0.36495 -0.01232 -0.53476 0.36867 164 3PZ 0.09175 0.01658 0.07786 -0.07977 0.00935 165 4XX -0.20154 -0.02711 -0.06598 -0.10441 0.03365 166 4YY 0.09443 0.08169 0.01463 0.09111 -0.10447 167 4ZZ 0.21422 -0.17132 0.01553 -0.09890 0.16281 168 4XY -0.19473 -0.02419 0.16766 -0.05345 -0.12668 169 4XZ 0.20088 -0.04581 -0.17674 -0.28356 0.29555 170 4YZ -0.01545 0.02884 -0.16328 0.01990 0.14154 171 21 C 1S 0.00000 0.01399 0.00000 0.02821 0.00000 172 2S 0.00000 0.01854 0.00000 -0.11867 0.00000 173 2PX 0.00001 -0.07544 0.00000 -0.15538 0.00000 174 2PY 0.17331 0.00001 -0.20989 0.00000 0.37552 175 2PZ 0.00000 0.08511 0.00000 0.13399 0.00000 176 3S 0.00003 -0.68771 -0.00002 -0.98055 0.00001 177 3PX 0.00002 -0.37113 0.00000 -0.28104 0.00000 178 3PY 0.08997 0.00000 -0.26099 0.00001 0.38079 179 3PZ -0.00001 0.21001 0.00001 0.32727 0.00000 180 4XX 0.00000 0.08984 0.00000 0.13789 0.00000 181 4YY -0.00001 0.03216 -0.00001 -0.09845 0.00000 182 4ZZ 0.00001 -0.15087 0.00000 0.02072 0.00000 183 4XY -0.06767 0.00000 -0.19609 0.00000 0.28651 184 4XZ -0.00001 0.20949 0.00000 0.24372 0.00000 185 4YZ -0.25000 -0.00001 0.14791 0.00000 -0.29956 186 22 H 1S -0.00001 0.12824 0.00000 0.03529 0.00000 187 2S 0.00001 -0.06810 0.00000 -0.00394 0.00000 188 23 H 1S 0.00000 -0.06978 0.00000 -0.05084 0.00000 189 2S 0.00000 0.00972 0.00000 0.10193 0.00000 171 172 173 174 175 V V V V V Eigenvalues -- 2.77713 2.82174 2.82568 2.86896 2.89868 1 1 C 1S 0.04942 0.01387 0.00198 -0.02403 -0.00141 2 2S -0.07117 0.03622 0.08367 -0.15058 0.15467 3 2PX -0.01682 0.03665 0.01756 -0.09152 0.07617 4 2PY 0.48086 -0.01558 -0.08939 0.09611 -0.47335 5 2PZ 0.00731 -0.02680 0.00433 0.07152 -0.03188 6 3S -1.79755 -0.30609 -0.34584 2.65436 1.31858 7 3PX 0.13290 0.16574 0.40796 -1.09475 0.12835 8 3PY 1.13514 -0.04329 -0.02581 -1.06144 -1.48252 9 3PZ -0.00282 -0.05052 -0.00264 0.59442 -0.07442 10 4XX 0.35299 -0.07317 -0.08785 0.08522 -0.47663 11 4YY -0.75068 0.03837 0.13419 -0.15112 0.76660 12 4ZZ 0.35593 0.04106 -0.04298 0.02629 -0.15275 13 4XY -0.21205 0.02839 -0.03208 0.40640 0.03853 14 4XZ 0.08601 0.06925 0.06198 -0.16956 0.25245 15 4YZ 0.03207 -0.01062 -0.10079 -0.22003 -0.03564 16 2 C 1S 0.03080 -0.00167 -0.01378 0.06440 0.04120 17 2S -0.02649 -0.13085 -0.12771 1.31165 0.47793 18 2PX 0.00385 0.05399 -0.07449 0.06163 0.17220 19 2PY 0.04035 0.02370 -0.00468 -0.15592 -0.05517 20 2PZ -0.04789 0.00152 -0.20776 0.06678 -0.00117 21 3S -0.19961 0.36002 0.68225 -4.58697 -1.96474 22 3PX -0.22086 0.07814 -0.38378 0.52789 1.14274 23 3PY 0.05280 -0.15040 -0.27116 2.35239 0.95550 24 3PZ -0.20169 -0.08261 -0.99129 -0.32180 -0.58642 25 4XX 0.14100 0.04438 0.38572 -0.03759 0.00030 26 4YY 0.23776 0.05156 -0.01536 -0.28498 0.19092 27 4ZZ -0.33127 -0.03683 -0.33942 -0.07010 -0.27032 28 4XY 0.06483 -0.11343 0.10733 0.05848 -0.39136 29 4XZ -0.05463 -0.09925 0.30447 -0.08706 -0.25968 30 4YZ 0.00900 0.02818 0.36176 0.01939 0.15837 31 3 C 1S -0.03080 -0.00166 0.01378 -0.06440 -0.04120 32 2S 0.02650 -0.13080 0.12773 -1.31165 -0.47792 33 2PX -0.00386 0.05401 0.07448 -0.06163 -0.17220 34 2PY 0.04035 -0.02369 -0.00467 -0.15592 -0.05517 35 2PZ 0.04789 0.00156 0.20776 -0.06678 0.00117 36 3S 0.19960 0.35981 -0.68229 4.58696 1.96471 37 3PX 0.22086 0.07826 0.38376 -0.52788 -1.14274 38 3PY 0.05280 0.15031 -0.27116 2.35238 0.95550 39 3PZ 0.20169 -0.08244 0.99131 0.32176 0.58642 40 4XX -0.14100 0.04430 -0.38572 0.03759 -0.00031 41 4YY -0.23776 0.05156 0.01536 0.28498 -0.19091 42 4ZZ 0.33127 -0.03676 0.33941 0.07010 0.27032 43 4XY 0.06482 0.11345 0.10731 0.05849 -0.39136 44 4XZ 0.05464 -0.09932 -0.30446 0.08706 0.25969 45 4YZ 0.00902 -0.02812 0.36177 0.01938 0.15838 46 4 C 1S -0.04942 0.01387 -0.00198 0.02403 0.00141 47 2S 0.07117 0.03621 -0.08367 0.15058 -0.15468 48 2PX 0.01682 0.03665 -0.01756 0.09152 -0.07617 49 2PY 0.48086 0.01558 -0.08939 0.09611 -0.47335 50 2PZ -0.00731 -0.02680 -0.00432 -0.07152 0.03189 51 3S 1.79756 -0.30595 0.34588 -2.65435 -1.31856 52 3PX -0.13289 0.16566 -0.40798 1.09474 -0.12837 53 3PY 1.13514 0.04334 -0.02582 -1.06146 -1.48252 54 3PZ 0.00280 -0.05053 0.00265 -0.59440 0.07445 55 4XX -0.35299 -0.07316 0.08786 -0.08521 0.47664 56 4YY 0.75069 0.03837 -0.13420 0.15111 -0.76660 57 4ZZ -0.35593 0.04106 0.04298 -0.02628 0.15275 58 4XY -0.21205 -0.02841 -0.03207 0.40641 0.03852 59 4XZ -0.08600 0.06924 -0.06199 0.16955 -0.25245 60 4YZ 0.03205 0.01061 -0.10079 -0.22003 -0.03563 61 5 H 1S 0.11162 0.02313 -0.00318 -0.17071 0.11841 62 2S -0.18228 -0.02916 -0.08056 0.46250 0.13662 63 6 H 1S -0.11162 0.02313 0.00317 0.17071 -0.11841 64 2S 0.18228 -0.02914 0.08056 -0.46249 -0.13662 65 7 C 1S 0.00098 0.01431 0.01700 -0.09339 -0.05316 66 2S 0.00662 0.01117 0.08961 -0.81018 -0.53147 67 2PX 0.05084 0.16143 -0.17841 0.02526 0.05879 68 2PY 0.00705 -0.10208 -0.07430 -0.09570 0.04239 69 2PZ 0.00732 -0.02294 -0.02265 -0.01180 0.02205 70 3S -0.05368 -0.41867 -0.63787 5.27084 2.99921 71 3PX -0.03043 0.18569 -0.68699 0.07648 0.17252 72 3PY -0.22040 -0.05614 -0.41446 -1.40398 -0.61646 73 3PZ -0.35415 -0.18522 -0.43397 1.88385 1.25931 74 4XX 0.15083 -0.06873 -0.24365 0.04504 0.23018 75 4YY -0.13221 -0.04937 0.32126 0.19218 -0.15849 76 4ZZ -0.07492 0.11851 -0.02972 -0.12187 0.03378 77 4XY 0.33075 0.24832 -0.28904 -0.05685 0.27289 78 4XZ -0.00146 0.12267 -0.36541 -0.04303 0.16075 79 4YZ -0.14476 -0.08317 -0.07604 -0.12262 -0.05875 80 8 H 1S -0.04705 -0.04067 -0.02981 -0.04713 -0.03363 81 2S -0.09841 0.00538 -0.04905 0.31589 0.21993 82 9 C 1S -0.00098 0.01430 -0.01701 0.09339 0.05315 83 2S -0.00662 0.01114 -0.08961 0.81017 0.53148 84 2PX -0.05084 0.16146 0.17839 -0.02526 -0.05881 85 2PY 0.00705 0.10206 -0.07432 -0.09570 0.04238 86 2PZ -0.00733 -0.02294 0.02265 0.01180 -0.02205 87 3S 0.05369 -0.41844 0.63793 -5.27083 -2.99916 88 3PX 0.03042 0.18582 0.68696 -0.07647 -0.17253 89 3PY -0.22039 0.05607 -0.41446 -1.40400 -0.61649 90 3PZ 0.35415 -0.18508 0.43400 -1.88382 -1.25928 91 4XX -0.15083 -0.06869 0.24365 -0.04504 -0.23016 92 4YY 0.13220 -0.04943 -0.32125 -0.19218 0.15847 93 4ZZ 0.07492 0.11851 0.02970 0.12187 -0.03379 94 4XY 0.33076 -0.24837 -0.28899 -0.05685 0.27289 95 4XZ 0.00145 0.12274 0.36540 0.04303 -0.16077 96 4YZ -0.14476 0.08314 -0.07605 -0.12262 -0.05875 97 10 H 1S 0.04706 -0.04066 0.02981 0.04713 0.03363 98 2S 0.09841 0.00540 0.04905 -0.31588 -0.21993 99 11 H 1S 0.10321 -0.03328 -0.00202 -0.09089 0.08775 100 2S 0.02424 0.06626 -0.03362 0.52772 0.10169 101 12 H 1S -0.10321 -0.03328 0.00203 0.09089 -0.08775 102 2S -0.02424 0.06627 0.03361 -0.52773 -0.10169 103 13 C 1S 0.01293 -0.00543 0.00856 0.01137 0.01361 104 2S 0.03614 -0.02937 0.03354 -0.05834 0.00503 105 2PX -0.00395 0.00827 -0.00827 -0.01352 0.00940 106 2PY 0.07374 -0.00982 0.13882 0.03058 0.07314 107 2PZ 0.07911 0.00219 0.10449 0.19060 0.14086 108 3S -0.30849 0.04360 -0.14194 -1.58903 -0.98746 109 3PX -0.13059 -0.04541 -0.10323 -0.04842 0.00831 110 3PY 0.22492 -0.00289 0.61912 0.07835 0.25233 111 3PZ 0.20579 -0.00928 0.58552 0.56462 0.51263 112 4XX 0.04220 0.00225 0.07720 0.01204 0.06886 113 4YY 0.19977 -0.01410 0.42809 0.12911 0.17697 114 4ZZ -0.20618 0.00302 -0.49023 -0.10372 -0.22452 115 4XY 0.03153 -0.01530 0.00320 -0.06491 -0.01377 116 4XZ 0.09244 0.01848 0.00525 0.14047 0.00635 117 4YZ -0.24628 0.01875 -0.20346 0.04979 -0.15681 118 14 H 1S -0.02288 0.01563 -0.03874 0.13709 0.02030 119 2S 0.03317 -0.04649 -0.01075 0.03985 0.01813 120 15 H 1S -0.01837 -0.01384 -0.00407 0.00698 0.01276 121 2S 0.08634 0.02576 -0.02433 0.13714 0.09290 122 16 C 1S -0.01293 -0.00543 -0.00856 -0.01137 -0.01361 123 2S -0.03614 -0.02937 -0.03354 0.05835 -0.00503 124 2PX 0.00395 0.00827 0.00827 0.01352 -0.00940 125 2PY 0.07374 0.00984 0.13882 0.03057 0.07314 126 2PZ -0.07912 0.00217 -0.10450 -0.19061 -0.14087 127 3S 0.30849 0.04358 0.14194 1.58902 0.98745 128 3PX 0.13059 -0.04538 0.10325 0.04843 -0.00831 129 3PY 0.22492 0.00301 0.61911 0.07834 0.25232 130 3PZ -0.20579 -0.00937 -0.58553 -0.56462 -0.51264 131 4XX -0.04220 0.00224 -0.07720 -0.01204 -0.06886 132 4YY -0.19978 -0.01418 -0.42810 -0.12911 -0.17697 133 4ZZ 0.20619 0.00311 0.49024 0.10372 0.22452 134 4XY 0.03153 0.01530 0.00320 -0.06491 -0.01377 135 4XZ -0.09244 0.01848 -0.00525 -0.14047 -0.00635 136 4YZ -0.24627 -0.01879 -0.20344 0.04979 -0.15680 137 17 H 1S 0.02288 0.01564 0.03874 -0.13709 -0.02031 138 2S -0.03317 -0.04649 0.01076 -0.03986 -0.01813 139 18 H 1S 0.01837 -0.01384 0.00407 -0.00697 -0.01275 140 2S -0.08634 0.02577 0.02432 -0.13714 -0.09290 141 19 O 1S 0.00287 -0.05273 0.00061 -0.03025 -0.00068 142 2S -0.01396 -0.45134 0.03695 -0.67112 -0.23736 143 2PX 0.01609 0.01804 0.01340 -0.01251 -0.00084 144 2PY -0.02380 0.04850 0.00298 -0.00242 -0.03721 145 2PZ 0.00518 -0.00330 -0.00402 -0.01986 -0.00272 146 3S -0.02247 1.71804 -0.09835 2.37411 0.87169 147 3PX -0.22085 -0.05472 0.12789 0.32744 0.21148 148 3PY 0.20812 0.45943 -0.09191 0.80207 0.35603 149 3PZ 0.05199 0.19725 -0.15629 0.25914 0.05349 150 4XX -0.24379 0.18076 0.19418 -0.05727 -0.10514 151 4YY 0.21913 -0.29543 -0.15873 0.29275 0.16500 152 4ZZ 0.06597 -0.11001 -0.03433 -0.21729 0.00859 153 4XY 0.11244 -0.37091 0.05408 -0.22106 0.10450 154 4XZ 0.00280 -0.48177 -0.03328 -0.12320 0.00109 155 4YZ -0.02816 0.33732 -0.02002 0.31012 0.01796 156 20 O 1S -0.00287 -0.05273 -0.00060 0.03025 0.00068 157 2S 0.01397 -0.45136 -0.03687 0.67112 0.23737 158 2PX -0.01609 0.01804 -0.01340 0.01251 0.00084 159 2PY -0.02380 -0.04850 0.00299 -0.00242 -0.03721 160 2PZ -0.00518 -0.00330 0.00402 0.01986 0.00272 161 3S 0.02243 1.71811 0.09804 -2.37411 -0.87170 162 3PX 0.22086 -0.05473 -0.12785 -0.32745 -0.21152 163 3PY 0.20813 -0.45946 -0.09182 0.80207 0.35601 164 3PZ -0.05200 0.19728 0.15624 -0.25914 -0.05346 165 4XX 0.24379 0.18073 -0.19420 0.05727 0.10512 166 4YY -0.21913 -0.29541 0.15878 -0.29275 -0.16499 167 4ZZ -0.06596 -0.11001 0.03435 0.21728 -0.00859 168 4XY 0.11243 0.37091 0.05400 -0.22105 0.10452 169 4XZ -0.00280 -0.48177 0.03337 0.12320 -0.00109 170 4YZ -0.02816 -0.33732 -0.01996 0.31011 0.01794 171 21 C 1S 0.00000 0.06179 -0.00001 0.00000 0.00000 172 2S 0.00000 -0.24474 0.00002 0.00000 0.00000 173 2PX 0.00000 -0.23395 0.00002 0.00000 -0.00001 174 2PY 0.06243 -0.00001 -0.10835 0.68996 0.14392 175 2PZ 0.00000 0.23891 -0.00002 0.00000 0.00001 176 3S 0.00002 -1.66313 0.00017 0.00000 -0.00004 177 3PX 0.00000 -0.16980 0.00002 0.00001 0.00000 178 3PY 0.15566 -0.00002 -0.17650 0.52272 0.07736 179 3PZ 0.00000 0.15849 -0.00001 0.00000 0.00001 180 4XX 0.00000 0.50402 -0.00005 0.00001 0.00001 181 4YY 0.00001 -0.86615 0.00009 -0.00001 -0.00001 182 4ZZ 0.00000 0.46334 -0.00004 0.00000 0.00000 183 4XY 0.17428 -0.00002 -0.16890 0.53539 0.16498 184 4XZ 0.00000 -0.02317 0.00000 0.00000 0.00000 185 4YZ -0.01799 0.00001 0.07929 -0.42249 -0.02912 186 22 H 1S 0.00000 -0.06155 0.00000 0.00000 0.00000 187 2S 0.00000 0.25222 -0.00003 0.00000 0.00000 188 23 H 1S 0.00000 -0.05291 0.00001 0.00000 0.00000 189 2S 0.00000 0.23507 -0.00002 0.00001 0.00000 176 177 178 179 180 V V V V V Eigenvalues -- 2.92677 2.99072 3.15595 4.01867 4.17456 1 1 C 1S 0.02254 0.04795 0.04928 -0.06974 -0.12030 2 2S 0.13750 0.14231 0.17210 0.63765 0.88516 3 2PX 0.03679 0.02495 0.09180 -0.00056 -0.00902 4 2PY -0.04175 0.04861 -0.06017 -0.04098 -0.04346 5 2PZ -0.02107 -0.02969 -0.07387 -0.01558 0.00876 6 3S -0.54025 -2.60682 -3.48757 -0.14267 0.08006 7 3PX 0.35184 1.34909 1.70541 0.22512 0.13342 8 3PY 0.02272 0.72124 1.14364 0.01969 0.06917 9 3PZ -0.08940 -0.73969 -0.69714 -0.04213 -0.07787 10 4XX -0.12091 0.04146 -0.09819 -0.36206 -0.46911 11 4YY 0.03118 -0.12451 0.10814 -0.29636 -0.46702 12 4ZZ 0.09009 0.10151 0.08921 -0.27351 -0.48642 13 4XY 0.03439 0.60656 0.16280 0.00015 -0.03893 14 4XZ 0.04815 0.18020 0.12795 0.01567 -0.00030 15 4YZ 0.00170 -0.33272 -0.06733 0.00063 0.02554 16 2 C 1S -0.00989 -0.06536 -0.08900 -0.02885 -0.16583 17 2S -0.14126 -0.51830 -1.30357 0.07147 0.82762 18 2PX 0.03354 0.15179 -0.00412 -0.03043 0.00185 19 2PY 0.03356 0.00033 0.12463 0.01499 0.01345 20 2PZ 0.01333 -0.14665 -0.16688 -0.03288 0.01533 21 3S 0.68289 3.17092 5.40456 0.44804 0.66832 22 3PX 0.07909 0.04127 -0.62795 0.08038 0.00772 23 3PY -0.36329 -1.30033 -2.62028 -0.23367 -0.21235 24 3PZ -0.15639 0.02674 -0.04033 -0.07197 -0.05728 25 4XX -0.01620 0.41467 0.33373 -0.02614 -0.52175 26 4YY -0.01084 -0.28143 -0.00601 -0.08430 -0.68539 27 4ZZ 0.05579 -0.05822 0.08650 -0.08410 -0.46699 28 4XY -0.10914 -0.10368 -0.01126 -0.02381 0.00084 29 4XZ -0.11376 -0.28808 -0.06197 0.01467 0.00288 30 4YZ 0.05078 -0.01208 0.12218 0.03802 -0.01272 31 3 C 1S -0.00989 0.06536 0.08900 -0.02885 -0.16583 32 2S -0.14128 0.51830 1.30357 0.07146 0.82762 33 2PX 0.03353 -0.15179 0.00412 -0.03043 0.00185 34 2PY -0.03357 0.00034 0.12463 -0.01499 -0.01345 35 2PZ 0.01333 0.14665 0.16687 -0.03288 0.01534 36 3S 0.68295 -3.17092 -5.40457 0.44805 0.66832 37 3PX 0.07904 -0.04127 0.62795 0.08040 0.00772 38 3PY 0.36332 -1.30033 -2.62027 0.23368 0.21235 39 3PZ -0.15639 -0.02672 0.04037 -0.07198 -0.05729 40 4XX -0.01620 -0.41467 -0.33373 -0.02613 -0.52175 41 4YY -0.01085 0.28143 0.00601 -0.08430 -0.68539 42 4ZZ 0.05580 0.05821 -0.08650 -0.08410 -0.46699 43 4XY 0.10912 -0.10367 -0.01126 0.02381 -0.00084 44 4XZ -0.11374 0.28808 0.06197 0.01467 0.00288 45 4YZ -0.05078 -0.01209 0.12217 -0.03803 0.01273 46 4 C 1S 0.02254 -0.04795 -0.04928 -0.06974 -0.12030 47 2S 0.13749 -0.14231 -0.17210 0.63765 0.88516 48 2PX 0.03679 -0.02495 -0.09180 -0.00056 -0.00902 49 2PY 0.04174 0.04861 -0.06017 0.04098 0.04346 50 2PZ -0.02107 0.02969 0.07387 -0.01558 0.00876 51 3S -0.54029 2.60682 3.48757 -0.14272 0.08007 52 3PX 0.35184 -1.34909 -1.70541 0.22515 0.13342 53 3PY -0.02278 0.72126 1.14366 -0.01971 -0.06916 54 3PZ -0.08939 0.73967 0.69711 -0.04214 -0.07787 55 4XX -0.12089 -0.04145 0.09819 -0.36206 -0.46911 56 4YY 0.03116 0.12450 -0.10814 -0.29636 -0.46702 57 4ZZ 0.09009 -0.10150 -0.08921 -0.27351 -0.48642 58 4XY -0.03438 0.60656 0.16279 -0.00015 0.03893 59 4XZ 0.04814 -0.18022 -0.12796 0.01567 -0.00030 60 4YZ -0.00171 -0.33272 -0.06733 -0.00063 -0.02554 61 5 H 1S 0.01920 -0.29854 -0.10670 0.04881 0.05988 62 2S -0.08786 -0.28647 -0.46189 -0.12670 -0.15134 63 6 H 1S 0.01920 0.29854 0.10671 0.04881 0.05988 64 2S -0.08787 0.28646 0.46189 -0.12671 -0.15133 65 7 C 1S 0.05335 0.03385 0.12440 -0.04827 -0.13702 66 2S -0.12242 0.56719 0.80465 0.49269 0.87203 67 2PX 0.37113 -0.10129 0.30599 0.04887 0.03486 68 2PY -0.11667 0.10325 -0.15103 -0.06084 -0.02582 69 2PZ -0.13317 0.09881 -0.11389 -0.02682 -0.00570 70 3S -1.37216 -2.56843 -6.69692 -0.94489 0.26867 71 3PX 0.62709 -0.17296 0.60200 0.45191 -0.11572 72 3PY -0.22734 0.95387 0.90140 -0.07393 0.04416 73 3PZ -0.48667 -1.31492 -2.80855 -0.31003 -0.10463 74 4XX -0.35444 0.24076 -0.59557 -0.26492 -0.57414 75 4YY 0.23122 -0.34681 0.30777 -0.16584 -0.47187 76 4ZZ 0.18072 -0.07181 0.09786 -0.19600 -0.56669 77 4XY 0.23415 -0.06750 0.17381 -0.05605 0.05387 78 4XZ 0.42910 -0.01563 0.29566 0.04325 0.03359 79 4YZ -0.10323 -0.02360 -0.07559 0.01763 0.02001 80 8 H 1S -0.03911 -0.03322 -0.01868 0.06465 0.06635 81 2S -0.00065 -0.36783 -0.39869 -0.02000 -0.18639 82 9 C 1S 0.05335 -0.03385 -0.12440 -0.04827 -0.13702 83 2S -0.12241 -0.56718 -0.80465 0.49269 0.87203 84 2PX 0.37112 0.10129 -0.30600 0.04887 0.03486 85 2PY 0.11667 0.10325 -0.15102 0.06084 0.02582 86 2PZ -0.13317 -0.09881 0.11389 -0.02682 -0.00570 87 3S -1.37222 2.56843 6.69694 -0.94492 0.26867 88 3PX 0.62708 0.17295 -0.60203 0.45192 -0.11572 89 3PY 0.22733 0.95389 0.90143 0.07392 -0.04416 90 3PZ -0.48669 1.31491 2.80854 -0.31005 -0.10463 91 4XX -0.35446 -0.24076 0.59558 -0.26492 -0.57414 92 4YY 0.23123 0.34681 -0.30777 -0.16584 -0.47187 93 4ZZ 0.18072 0.07181 -0.09787 -0.19600 -0.56669 94 4XY -0.23413 -0.06749 0.17381 0.05605 -0.05387 95 4XZ 0.42908 0.01562 -0.29566 0.04325 0.03359 96 4YZ 0.10323 -0.02360 -0.07558 -0.01763 -0.02002 97 10 H 1S -0.03911 0.03322 0.01868 0.06465 0.06635 98 2S -0.00065 0.36783 0.39869 -0.02001 -0.18639 99 11 H 1S 0.02243 -0.09957 -0.03852 0.01394 0.11760 100 2S 0.11127 -0.10412 -0.53778 0.07957 -0.10091 101 12 H 1S 0.02243 0.09958 0.03852 0.01394 0.11760 102 2S 0.11127 0.10412 0.53778 0.07956 -0.10091 103 13 C 1S -0.00874 0.00069 -0.00941 0.04906 -0.23535 104 2S -0.00720 0.07630 0.21345 -0.36995 1.41109 105 2PX -0.02397 0.00821 -0.00514 0.01247 0.00310 106 2PY 0.01571 -0.02162 -0.01525 -0.03558 0.02735 107 2PZ 0.02315 -0.09428 -0.18698 0.00147 0.01445 108 3S 0.04037 0.71952 1.37029 -0.18401 0.71042 109 3PX 0.03657 -0.01622 0.19711 -0.11894 -0.01574 110 3PY -0.05253 -0.04464 0.04237 0.04956 -0.08878 111 3PZ 0.02793 -0.17337 -0.36243 -0.00096 0.09807 112 4XX 0.01563 -0.00124 -0.08351 0.21500 -0.94046 113 4YY -0.03961 -0.01126 -0.01508 0.18927 -0.80646 114 4ZZ -0.02760 -0.00295 -0.02495 0.20457 -0.90815 115 4XY -0.02505 0.05361 0.05791 -0.00051 0.00238 116 4XZ 0.05482 0.01912 -0.05540 0.03185 -0.00768 117 4YZ -0.00466 0.05737 0.04071 0.01200 0.04427 118 14 H 1S 0.02363 -0.04685 -0.06080 -0.00868 0.08954 119 2S -0.01458 -0.08631 0.01720 -0.00805 -0.25158 120 15 H 1S -0.04601 -0.00284 -0.01305 -0.01289 0.09790 121 2S -0.02336 -0.06420 -0.20443 0.10586 -0.24476 122 16 C 1S -0.00874 -0.00069 0.00941 0.04905 -0.23534 123 2S -0.00720 -0.07630 -0.21346 -0.36992 1.41108 124 2PX -0.02397 -0.00821 0.00514 0.01247 0.00310 125 2PY -0.01571 -0.02161 -0.01524 0.03558 -0.02735 126 2PZ 0.02315 0.09428 0.18698 0.00147 0.01446 127 3S 0.04040 -0.71951 -1.37028 -0.18403 0.71041 128 3PX 0.03657 0.01622 -0.19711 -0.11891 -0.01574 129 3PY 0.05253 -0.04464 0.04237 -0.04954 0.08878 130 3PZ 0.02792 0.17336 0.36242 -0.00094 0.09806 131 4XX 0.01563 0.00124 0.08351 0.21499 -0.94045 132 4YY -0.03961 0.01126 0.01508 0.18926 -0.80646 133 4ZZ -0.02760 0.00295 0.02495 0.20456 -0.90814 134 4XY 0.02505 0.05361 0.05791 0.00051 -0.00238 135 4XZ 0.05482 -0.01912 0.05540 0.03185 -0.00768 136 4YZ 0.00466 0.05737 0.04071 -0.01200 -0.04427 137 17 H 1S 0.02363 0.04685 0.06080 -0.00867 0.08954 138 2S -0.01458 0.08631 -0.01720 -0.00805 -0.25157 139 18 H 1S -0.04601 0.00284 0.01304 -0.01289 0.09790 140 2S -0.02336 0.06420 0.20443 0.10584 -0.24476 141 19 O 1S -0.00875 0.00746 -0.01624 -0.37500 0.03300 142 2S -0.16923 0.26079 0.68665 -0.40430 -0.00312 143 2PX -0.05997 0.01494 0.03319 -0.05878 0.03607 144 2PY 0.05104 -0.01029 -0.02186 -0.11624 0.02120 145 2PZ 0.02331 0.02660 0.00314 0.00152 -0.01507 146 3S 0.48733 -1.00482 -2.19684 4.64793 -0.30410 147 3PX 1.30755 0.01024 -1.80381 0.31504 0.02090 148 3PY -0.39605 -0.36925 -0.13274 0.90394 -0.00800 149 3PZ -0.66380 -0.36480 0.59097 0.02172 0.01894 150 4XX 0.55184 0.03926 -0.68890 -1.12297 0.17798 151 4YY -0.43359 -0.20862 0.21471 -1.14053 0.10779 152 4ZZ -0.08518 0.13506 0.02240 -1.28752 0.12177 153 4XY 0.56894 0.22499 -0.41326 -0.01915 0.04433 154 4XZ -0.23788 -0.13458 0.21631 -0.09205 -0.05391 155 4YZ -0.34208 -0.22929 0.22026 0.08789 -0.00399 156 20 O 1S -0.00875 -0.00746 0.01624 -0.37499 0.03300 157 2S -0.16923 -0.26079 -0.68665 -0.40429 -0.00311 158 2PX -0.05997 -0.01494 -0.03319 -0.05878 0.03607 159 2PY -0.05104 -0.01029 -0.02186 0.11624 -0.02120 160 2PZ 0.02331 -0.02660 -0.00314 0.00152 -0.01507 161 3S 0.48732 1.00484 2.19684 4.64790 -0.30411 162 3PX 1.30756 -0.01025 1.80378 0.31503 0.02089 163 3PY 0.39605 -0.36926 -0.13276 -0.90394 0.00800 164 3PZ -0.66381 0.36481 -0.59097 0.02172 0.01894 165 4XX 0.55185 -0.03926 0.68888 -1.12297 0.17798 166 4YY -0.43359 0.20862 -0.21469 -1.14052 0.10779 167 4ZZ -0.08518 -0.13506 -0.02240 -1.28751 0.12177 168 4XY -0.56895 0.22500 -0.41326 0.01915 -0.04434 169 4XZ -0.23788 0.13458 -0.21631 -0.09205 -0.05391 170 4YZ 0.34209 -0.22930 0.22027 -0.08789 0.00400 171 21 C 1S -0.06001 0.00000 0.00000 -0.11738 0.02184 172 2S 0.10937 0.00000 0.00000 0.94659 -0.03039 173 2PX 0.24975 0.00000 0.00000 -0.12864 0.01414 174 2PY 0.00000 -0.38846 0.19417 0.00000 0.00000 175 2PZ -0.26244 0.00000 0.00000 0.08887 0.00616 176 3S 1.97441 -0.00002 -0.00002 -2.01825 -0.11771 177 3PX 0.43689 -0.00001 -0.00001 -0.59768 -0.09142 178 3PY 0.00000 -0.37440 0.74313 0.00000 0.00000 179 3PZ -0.37892 0.00000 0.00000 0.59634 -0.05136 180 4XX -0.18628 0.00000 0.00000 -0.54662 0.06130 181 4YY 0.34378 0.00000 0.00000 -0.36942 0.02353 182 4ZZ -0.09387 0.00000 0.00000 -0.53164 0.06868 183 4XY 0.00001 -0.30083 0.21581 0.00000 0.00000 184 4XZ -0.21080 0.00000 0.00000 0.05566 0.02892 185 4YZ 0.00000 0.26628 -0.23482 0.00000 0.00000 186 22 H 1S -0.10504 0.00000 0.00000 0.22746 -0.00815 187 2S -0.07385 0.00000 0.00000 -0.08179 0.11094 188 23 H 1S -0.01655 0.00000 0.00000 0.21502 -0.02057 189 2S -0.08548 0.00000 0.00000 0.01423 -0.02168 181 182 183 184 185 V V V V V Eigenvalues -- 4.21396 4.26807 4.27413 4.41456 4.42803 1 1 C 1S -0.05368 0.12341 -0.28579 0.07155 0.27205 2 2S 0.73520 -0.68274 1.60903 -0.34186 -1.36477 3 2PX 0.02545 -0.03086 0.09155 -0.02387 -0.09293 4 2PY 0.08558 0.00861 -0.05702 -0.00153 -0.22391 5 2PZ -0.03460 0.01150 -0.04366 0.00944 0.04315 6 3S -2.13366 -0.34049 1.04463 -0.28046 -1.59971 7 3PX 1.25277 0.12155 -0.26635 0.12321 0.10588 8 3PY 0.94191 0.09897 -0.01205 0.04401 0.53234 9 3PZ -0.49492 -0.07985 0.09693 -0.06697 0.00834 10 4XX -0.38305 0.48191 -1.09009 0.27654 0.98710 11 4YY -0.41465 0.42968 -1.00315 0.23660 1.23378 12 4ZZ -0.27631 0.44219 -1.11023 0.23774 1.00543 13 4XY 0.01492 0.01678 0.01039 0.02410 0.00619 14 4XZ 0.06014 0.02042 0.04096 0.03284 -0.00670 15 4YZ -0.02361 0.00298 0.00168 0.00902 -0.01826 16 2 C 1S -0.07265 0.02499 0.06846 0.03148 0.13738 17 2S -0.61879 -0.20805 -0.50309 -0.14142 -0.09983 18 2PX -0.04563 -0.00033 0.06693 -0.00415 -0.03241 19 2PY 0.04681 0.01229 -0.01848 0.01236 -0.08543 20 2PZ -0.08127 0.02483 -0.00608 0.02765 -0.00869 21 3S 3.23454 0.05444 -0.24177 -0.12147 -1.14601 22 3PX -0.36088 -0.09332 -0.18505 -0.02719 -0.06834 23 3PY -1.72027 -0.17707 -0.03023 -0.09903 0.73103 24 3PZ 0.20888 0.05275 0.06593 -0.20632 0.12075 25 4XX 0.16081 0.05286 0.33311 0.05451 0.32643 26 4YY -0.01961 0.11499 0.29509 0.12218 0.34109 27 4ZZ 0.00034 0.15630 0.29874 0.15380 0.30100 28 4XY 0.01022 0.01726 -0.06689 -0.02096 0.05787 29 4XZ -0.00941 -0.01334 -0.10072 -0.02246 0.05625 30 4YZ 0.02530 -0.05868 -0.00193 -0.05270 -0.01474 31 3 C 1S 0.07265 0.02499 0.06846 0.03148 -0.13738 32 2S 0.61879 -0.20805 -0.50307 -0.14141 0.09983 33 2PX 0.04563 -0.00033 0.06693 -0.00415 0.03241 34 2PY 0.04681 -0.01229 0.01848 -0.01236 -0.08543 35 2PZ 0.08127 0.02483 -0.00608 0.02765 0.00870 36 3S -3.23453 0.05449 -0.24188 -0.12153 1.14601 37 3PX 0.36088 -0.09333 -0.18504 -0.02718 0.06835 38 3PY -1.72026 0.17710 0.03017 0.09899 0.73103 39 3PZ -0.20885 0.05275 0.06592 -0.20632 -0.12078 40 4XX -0.16082 0.05285 0.33311 0.05451 -0.32643 41 4YY 0.01961 0.11499 0.29508 0.12219 -0.34108 42 4ZZ -0.00034 0.15629 0.29873 0.15379 -0.30100 43 4XY 0.01021 -0.01726 0.06688 0.02096 0.05786 44 4XZ 0.00941 -0.01334 -0.10072 -0.02246 -0.05625 45 4YZ 0.02530 0.05868 0.00193 0.05270 -0.01474 46 4 C 1S 0.05369 0.12341 -0.28579 0.07155 -0.27205 47 2S -0.73526 -0.68271 1.60900 -0.34187 1.36478 48 2PX -0.02545 -0.03086 0.09155 -0.02387 0.09293 49 2PY 0.08558 -0.00862 0.05702 0.00153 -0.22391 50 2PZ 0.03460 0.01150 -0.04366 0.00944 -0.04315 51 3S 2.13363 -0.34050 1.04471 -0.28042 1.59971 52 3PX -1.25276 0.12157 -0.26640 0.12318 -0.10587 53 3PY 0.94193 -0.09897 0.01209 -0.04398 0.53234 54 3PZ 0.49489 -0.07985 0.09696 -0.06696 -0.00835 55 4XX 0.38308 0.48189 -1.09007 0.27655 -0.98710 56 4YY 0.41468 0.42966 -1.00313 0.23661 -1.23378 57 4ZZ 0.27635 0.44217 -1.11021 0.23775 -1.00543 58 4XY 0.01492 -0.01678 -0.01038 -0.02410 0.00619 59 4XZ -0.06014 0.02043 0.04095 0.03284 0.00670 60 4YZ -0.02361 -0.00298 -0.00168 -0.00902 -0.01826 61 5 H 1S -0.02542 -0.07400 0.12766 -0.03855 -0.10731 62 2S -0.48133 0.02744 -0.14988 -0.00395 0.14269 63 6 H 1S 0.02542 -0.07400 0.12766 -0.03855 0.10731 64 2S 0.48133 0.02743 -0.14986 -0.00393 -0.14269 65 7 C 1S -0.06138 0.10282 0.19686 0.19187 0.05255 66 2S 1.29848 -0.38897 -0.93607 -0.94412 -0.35570 67 2PX 0.11595 -0.00961 -0.01804 -0.00412 0.03584 68 2PY 0.04049 -0.04679 0.00126 -0.02989 -0.01505 69 2PZ -0.05596 0.04420 0.03743 0.06824 0.01056 70 3S -4.40040 -0.55711 -0.59682 -1.20055 -0.40075 71 3PX 1.06955 0.18094 -0.33274 0.17630 0.88129 72 3PY 0.74791 0.14312 0.08665 -0.04734 -0.09581 73 3PZ -1.85520 -0.33147 0.01568 -0.32482 -0.24006 74 4XX -0.63891 0.35657 0.73923 0.79085 0.21774 75 4YY -0.53381 0.31181 0.63278 0.65657 0.21962 76 4ZZ -0.47120 0.36008 0.75278 0.72638 0.22699 77 4XY -0.03429 -0.02864 -0.02974 -0.04247 -0.07310 78 4XZ 0.06639 0.03180 -0.05193 -0.02828 -0.00754 79 4YZ 0.02738 -0.00830 -0.00310 -0.01570 -0.02528 80 8 H 1S 0.12491 -0.07433 -0.06415 -0.06650 -0.05020 81 2S -0.41122 -0.02383 0.16526 0.10482 0.05331 82 9 C 1S 0.06138 0.10282 0.19687 0.19187 -0.05255 83 2S -1.29844 -0.38895 -0.93611 -0.94413 0.35569 84 2PX -0.11595 -0.00961 -0.01805 -0.00412 -0.03584 85 2PY 0.04049 0.04679 -0.00125 0.02989 -0.01505 86 2PZ 0.05595 0.04420 0.03743 0.06824 -0.01056 87 3S 4.40043 -0.55716 -0.59668 -1.20052 0.40072 88 3PX -1.06956 0.18095 -0.33278 0.17631 -0.88129 89 3PY 0.74793 -0.14313 -0.08662 0.04735 -0.09580 90 3PZ 1.85518 -0.33149 0.01574 -0.32479 0.24005 91 4XX 0.63889 0.35656 0.73926 0.79086 -0.21773 92 4YY 0.53379 0.31180 0.63280 0.65658 -0.21961 93 4ZZ 0.47117 0.36007 0.75280 0.72639 -0.22698 94 4XY -0.03429 0.02864 0.02973 0.04247 -0.07310 95 4XZ -0.06639 0.03180 -0.05193 -0.02828 0.00754 96 4YZ 0.02738 0.00829 0.00310 0.01570 -0.02528 97 10 H 1S -0.12491 -0.07433 -0.06416 -0.06650 0.05020 98 2S 0.41121 -0.02384 0.16527 0.10483 -0.05332 99 11 H 1S -0.03487 -0.00571 -0.02536 0.00051 0.06420 100 2S -0.37158 0.09816 0.08055 0.09604 0.14537 101 12 H 1S 0.03487 -0.00571 -0.02536 0.00051 -0.06420 102 2S 0.37159 0.09815 0.08057 0.09605 -0.14537 103 13 C 1S 0.02283 -0.15777 0.00965 -0.20110 -0.16195 104 2S -0.29409 0.80333 0.06135 0.84931 1.06277 105 2PX 0.05023 -0.01082 0.03358 0.03227 0.03569 106 2PY 0.00151 -0.00145 0.02249 -0.02995 -0.04908 107 2PZ -0.06770 0.05627 0.00265 0.07048 0.04382 108 3S 1.17204 0.59045 -0.09761 1.13813 0.33744 109 3PX -0.17735 0.02962 -0.15761 -0.16326 -0.30739 110 3PY 0.19296 0.01481 -0.02920 -0.02966 -0.14164 111 3PZ -0.58937 -0.05058 0.09189 -0.22832 0.23422 112 4XX 0.09283 -0.59382 0.02225 -0.73487 -0.67359 113 4YY 0.15941 -0.52377 0.01573 -0.64132 -0.73498 114 4ZZ 0.18070 -0.61975 -0.03655 -0.72697 -0.64089 115 4XY 0.01629 -0.01229 -0.00313 0.00936 -0.00940 116 4XZ -0.06317 0.00801 0.04241 0.02087 -0.01946 117 4YZ -0.01360 -0.01612 -0.01882 -0.00301 0.04489 118 14 H 1S -0.14426 0.05551 -0.00217 0.03698 0.00833 119 2S 0.06624 -0.11430 -0.11278 -0.29847 -0.28634 120 15 H 1S -0.00104 0.03560 0.01446 0.04593 0.11416 121 2S 0.10166 -0.13620 0.05419 -0.07977 -0.13453 122 16 C 1S -0.02284 -0.15777 0.00965 -0.20111 0.16195 123 2S 0.29410 0.80331 0.06134 0.84937 -1.06277 124 2PX -0.05023 -0.01082 0.03358 0.03227 -0.03569 125 2PY 0.00151 0.00145 -0.02250 0.02995 -0.04908 126 2PZ 0.06771 0.05627 0.00266 0.07048 -0.04382 127 3S -1.17203 0.59046 -0.09765 1.13815 -0.33742 128 3PX 0.17736 0.02963 -0.15761 -0.16324 0.30738 129 3PY 0.19297 -0.01482 0.02921 0.02966 -0.14164 130 3PZ 0.58937 -0.05059 0.09191 -0.22830 -0.23422 131 4XX -0.09284 -0.59381 0.02225 -0.73490 0.67359 132 4YY -0.15942 -0.52376 0.01573 -0.64136 0.73498 133 4ZZ -0.18071 -0.61974 -0.03656 -0.72701 0.64088 134 4XY 0.01629 0.01229 0.00313 -0.00936 -0.00940 135 4XZ 0.06317 0.00801 0.04241 0.02088 0.01947 136 4YZ -0.01360 0.01612 0.01882 0.00301 0.04489 137 17 H 1S 0.14426 0.05551 -0.00216 0.03699 -0.00833 138 2S -0.06624 -0.11430 -0.11278 -0.29848 0.28634 139 18 H 1S 0.00104 0.03560 0.01446 0.04592 -0.11416 140 2S -0.10167 -0.13619 0.05419 -0.07979 0.13453 141 19 O 1S 0.39134 -0.01058 0.06818 -0.17801 0.16016 142 2S 0.70135 -0.14171 0.10781 -0.20843 0.26565 143 2PX 0.09056 -0.04993 -0.02003 -0.04344 0.06323 144 2PY 0.16518 0.03309 0.02011 -0.10298 0.07271 145 2PZ 0.01021 0.03324 0.00711 -0.01118 -0.00948 146 3S -5.58328 0.35183 -0.96211 2.51134 -2.21081 147 3PX -1.19794 0.04652 -0.15929 0.18848 -0.32347 148 3PY -0.82808 0.27299 -0.14837 0.32706 -0.28272 149 3PZ 0.24524 0.05490 0.07764 0.04949 0.08908 150 4XX 1.03190 -0.04292 0.11038 -0.65714 0.51140 151 4YY 1.24563 0.19645 0.27871 -0.65203 0.51686 152 4ZZ 1.39490 -0.06630 0.21392 -0.62533 0.55819 153 4XY -0.17168 -0.13054 -0.07713 0.04900 -0.01628 154 4XZ 0.20135 -0.04112 0.06578 0.10163 0.03028 155 4YZ 0.03007 0.14373 0.03409 -0.03821 -0.00983 156 20 O 1S -0.39134 -0.01058 0.06817 -0.17801 -0.16016 157 2S -0.70135 -0.14170 0.10779 -0.20843 -0.26566 158 2PX -0.09056 -0.04993 -0.02004 -0.04344 -0.06323 159 2PY 0.16518 -0.03309 -0.02011 0.10298 0.07272 160 2PZ -0.01021 0.03324 0.00711 -0.01118 0.00948 161 3S 5.58332 0.35177 -0.96192 2.51132 2.21090 162 3PX 1.19793 0.04650 -0.15925 0.18848 0.32348 163 3PY -0.82810 -0.27298 0.14834 -0.32706 -0.28274 164 3PZ -0.24524 0.05490 0.07763 0.04949 -0.08908 165 4XX -1.03190 -0.04291 0.11035 -0.65714 -0.51142 166 4YY -1.24563 0.19647 0.27867 -0.65203 -0.51688 167 4ZZ -1.39490 -0.06628 0.21387 -0.62532 -0.55821 168 4XY -0.17168 0.13055 0.07713 -0.04901 -0.01628 169 4XZ -0.20135 -0.04112 0.06577 0.10163 -0.03028 170 4YZ 0.03007 -0.14374 -0.03409 0.03821 -0.00982 171 21 C 1S 0.00000 -0.39184 -0.08339 0.25613 0.00000 172 2S 0.00002 2.21146 0.33883 -1.45691 -0.00002 173 2PX 0.00000 -0.13943 -0.02003 0.04925 0.00000 174 2PY -0.07646 0.00000 0.00000 0.00000 -0.02619 175 2PZ 0.00000 0.12294 0.00557 -0.01251 0.00000 176 3S -0.00002 1.48619 0.84371 -2.20913 -0.00004 177 3PX -0.00002 -0.04791 0.22582 -0.26861 -0.00001 178 3PY -0.34218 0.00000 -0.00001 0.00000 -0.23363 179 3PZ 0.00000 0.12195 -0.08448 0.07030 0.00000 180 4XX -0.00001 -1.49495 -0.26224 1.03306 0.00002 181 4YY -0.00001 -1.66647 -0.36082 1.15969 0.00002 182 4ZZ -0.00001 -1.53200 -0.29571 0.95853 0.00002 183 4XY 0.02692 0.00000 0.00000 0.00000 -0.00021 184 4XZ 0.00000 0.05726 -0.02502 -0.03687 0.00000 185 4YZ -0.12664 0.00000 0.00000 0.00000 -0.03984 186 22 H 1S 0.00000 0.11911 -0.02371 0.04704 0.00000 187 2S 0.00000 -0.44014 -0.11649 0.40191 0.00001 188 23 H 1S 0.00000 0.11256 -0.00361 -0.01272 0.00000 189 2S -0.00001 -0.38447 -0.06166 0.28832 0.00000 186 187 188 189 V V V V Eigenvalues -- 4.56006 4.56467 4.71280 5.03156 1 1 C 1S 0.01665 0.24763 -0.02497 0.04514 2 2S -0.17308 -0.91952 0.18116 -0.09933 3 2PX -0.03171 -0.09963 -0.00771 0.04068 4 2PY 0.02287 -0.16012 0.01093 0.00887 5 2PZ 0.01377 0.04674 -0.01778 -0.04529 6 3S -0.40109 -3.62283 0.74293 -3.82078 7 3PX 0.11563 1.13695 -0.31460 1.68273 8 3PY -0.04968 1.25646 0.03819 1.09240 9 3PZ -0.06779 -0.58208 0.14158 -0.83578 10 4XX 0.16050 0.83972 -0.10377 0.18069 11 4YY 0.07194 1.05411 -0.16326 0.12580 12 4ZZ 0.10129 0.82115 -0.12762 0.12399 13 4XY -0.08633 -0.05299 0.07143 -0.06434 14 4XZ -0.02975 0.00107 0.06695 0.00045 15 4YZ 0.04847 0.04042 -0.00448 0.04397 16 2 C 1S -0.31976 -0.07144 0.18357 -0.45664 17 2S 1.60600 0.08359 -0.63284 0.49566 18 2PX 0.02312 0.03615 -0.04940 -0.02743 19 2PY 0.07918 0.05671 -0.10121 0.25414 20 2PZ -0.00503 -0.02998 -0.04694 -0.09245 21 3S 2.50378 1.13599 -1.44936 8.04293 22 3PX -0.20438 -0.00944 -0.35641 -0.59859 23 3PY -0.24919 -0.71088 0.50431 -3.16811 24 3PZ 0.10285 -0.10869 -0.10233 0.15979 25 4XX -1.24633 -0.25396 0.62227 -1.23358 26 4YY -1.20334 -0.21385 0.60740 -1.27221 27 4ZZ -1.25754 -0.10151 0.66865 -1.29035 28 4XY -0.00076 0.06001 -0.01914 0.00575 29 4XZ -0.02805 0.07698 -0.08336 -0.03194 30 4YZ -0.01231 -0.04898 -0.05786 -0.01143 31 3 C 1S -0.31975 0.07145 -0.18357 0.45664 32 2S 1.60600 -0.08368 0.63285 -0.49566 33 2PX 0.02312 -0.03615 0.04940 0.02743 34 2PY -0.07918 0.05671 -0.10121 0.25414 35 2PZ -0.00503 0.02998 0.04695 0.09245 36 3S 2.50370 -1.13615 1.44937 -8.04293 37 3PX -0.20437 0.00945 0.35642 0.59858 38 3PY 0.24914 -0.71090 0.50432 -3.16810 39 3PZ 0.10285 0.10870 0.10232 -0.15973 40 4XX -1.24632 0.25403 -0.62228 1.23358 41 4YY -1.20333 0.21391 -0.60740 1.27221 42 4ZZ -1.25753 0.10158 -0.66866 1.29036 43 4XY 0.00076 0.06001 -0.01914 0.00575 44 4XZ -0.02806 -0.07698 0.08336 0.03194 45 4YZ 0.01231 -0.04898 -0.05786 -0.01143 46 4 C 1S 0.01663 -0.24763 0.02497 -0.04514 47 2S -0.17303 0.91954 -0.18115 0.09934 48 2PX -0.03171 0.09963 0.00771 -0.04068 49 2PY -0.02288 -0.16012 0.01093 0.00887 50 2PZ 0.01377 -0.04674 0.01778 0.04529 51 3S -0.40086 3.62287 -0.74293 3.82078 52 3PX 0.11555 -1.13696 0.31461 -1.68272 53 3PY 0.04976 1.25648 0.03818 1.09242 54 3PZ -0.06775 0.58206 -0.14158 0.83576 55 4XX 0.16045 -0.83974 0.10376 -0.18070 56 4YY 0.07187 -1.05412 0.16325 -0.12580 57 4ZZ 0.10124 -0.82117 0.12762 -0.12400 58 4XY 0.08632 -0.05300 0.07143 -0.06434 59 4XZ -0.02975 -0.00107 -0.06695 -0.00045 60 4YZ -0.04846 0.04043 -0.00448 0.04397 61 5 H 1S 0.03135 -0.12717 -0.00182 -0.05442 62 2S 0.00484 -0.23783 0.01026 -0.45104 63 6 H 1S 0.03136 0.12717 0.00182 0.05442 64 2S 0.00486 0.23783 -0.01027 0.45104 65 7 C 1S 0.16926 -0.11935 0.31675 0.26632 66 2S -0.76572 0.62085 -0.94287 -0.20092 67 2PX -0.01068 -0.02973 0.05281 -0.02740 68 2PY -0.01274 0.01240 -0.02740 0.01514 69 2PZ 0.05776 -0.00051 0.12426 0.03318 70 3S -1.31573 0.42192 -3.76520 -7.52817 71 3PX -0.14715 0.26934 0.36014 -0.23682 72 3PY -0.03611 -0.09853 0.84263 1.36713 73 3PZ -0.25818 -0.58346 -0.97512 -2.23208 74 4XX 0.70708 -0.46680 1.01428 0.65921 75 4YY 0.54019 -0.50264 1.11352 0.74135 76 4ZZ 0.67066 -0.46405 1.01780 0.69374 77 4XY 0.05718 -0.00444 -0.03926 0.05686 78 4XZ 0.05413 0.02146 -0.04372 0.07892 79 4YZ 0.04043 0.01305 0.02646 0.08462 80 8 H 1S -0.04203 -0.05053 -0.02660 0.08717 81 2S 0.15007 -0.29927 0.03140 -0.15674 82 9 C 1S 0.16927 0.11933 -0.31675 -0.26632 83 2S -0.76577 -0.62079 0.94287 0.20092 84 2PX -0.01068 0.02973 -0.05281 0.02740 85 2PY 0.01274 0.01240 -0.02740 0.01514 86 2PZ 0.05776 0.00051 -0.12426 -0.03318 87 3S -1.31573 -0.42180 3.76521 7.52818 88 3PX -0.14718 -0.26935 -0.36015 0.23680 89 3PY 0.03611 -0.09853 0.84264 1.36716 90 3PZ -0.25814 0.58349 0.97511 2.23207 91 4XX 0.70711 0.46674 -1.01428 -0.65920 92 4YY 0.54023 0.50260 -1.11352 -0.74135 93 4ZZ 0.67070 0.46400 -1.01780 -0.69374 94 4XY -0.05718 -0.00444 -0.03926 0.05686 95 4XZ 0.05413 -0.02146 0.04372 -0.07892 96 4YZ -0.04043 0.01305 0.02646 0.08462 97 10 H 1S -0.04203 0.05053 0.02660 -0.08717 98 2S 0.15009 0.29926 -0.03140 0.15674 99 11 H 1S 0.03253 -0.05685 0.05095 -0.06660 100 2S -0.30998 -0.13679 -0.02431 -0.30501 101 12 H 1S 0.03254 0.05685 -0.05094 0.06660 102 2S -0.30997 0.13681 0.02431 0.30502 103 13 C 1S 0.09483 0.27822 0.21441 -0.00926 104 2S -0.49040 -1.22416 -0.70681 0.02227 105 2PX 0.00564 0.02938 -0.02182 -0.00135 106 2PY -0.00497 0.04519 0.01091 0.00964 107 2PZ -0.01524 -0.09546 -0.04813 -0.17348 108 3S -1.00949 -2.09249 -2.88241 2.56610 109 3PX -0.02481 -0.32735 0.29435 0.20011 110 3PY 0.12146 -0.35826 -0.56359 0.10674 111 3PZ 0.21758 0.10500 0.47718 -0.87028 112 4XX 0.35591 0.96983 0.64851 0.00597 113 4YY 0.31112 1.12402 0.80477 -0.01197 114 4ZZ 0.45931 0.96989 0.74317 -0.05063 115 4XY -0.01740 -0.01788 0.02388 0.03529 116 4XZ 0.00221 0.01908 -0.03832 -0.02024 117 4YZ 0.07639 0.02879 0.09401 -0.05895 118 14 H 1S 0.01486 -0.03344 0.08521 -0.11630 119 2S 0.09066 0.14164 0.33181 0.02713 120 15 H 1S -0.00208 0.03779 0.04799 -0.09852 121 2S 0.14637 0.35089 0.05811 -0.16630 122 16 C 1S 0.09481 -0.27823 -0.21440 0.00926 123 2S -0.49033 1.22418 0.70680 -0.02227 124 2PX 0.00563 -0.02938 0.02182 0.00135 125 2PY 0.00497 0.04519 0.01091 0.00965 126 2PZ -0.01524 0.09546 0.04813 0.17348 127 3S -1.00938 2.09254 2.88240 -2.56609 128 3PX -0.02479 0.32736 -0.29436 -0.20010 129 3PY -0.12148 -0.35826 -0.56359 0.10676 130 3PZ 0.21758 -0.10500 -0.47717 0.87027 131 4XX 0.35585 -0.96984 -0.64850 -0.00598 132 4YY 0.31106 -1.12403 -0.80476 0.01196 133 4ZZ 0.45926 -0.96991 -0.74317 0.05063 134 4XY 0.01740 -0.01788 0.02388 0.03529 135 4XZ 0.00221 -0.01908 0.03832 0.02024 136 4YZ -0.07638 0.02880 0.09401 -0.05894 137 17 H 1S 0.01487 0.03344 -0.08521 0.11630 138 2S 0.09065 -0.14164 -0.33181 -0.02713 139 18 H 1S -0.00208 -0.03779 -0.04799 0.09852 140 2S 0.14635 -0.35090 -0.05811 0.16629 141 19 O 1S 0.00994 -0.01764 0.11179 0.11637 142 2S 0.03491 0.01708 0.21985 0.33672 143 2PX -0.00864 -0.01807 0.05724 0.02485 144 2PY -0.00474 -0.02679 0.04310 0.03848 145 2PZ 0.01911 -0.00625 -0.01038 0.00943 146 3S -0.10932 0.03292 -2.01955 -2.62259 147 3PX 0.00062 -0.15255 -0.37955 -0.75504 148 3PY -0.04523 0.05402 -0.23194 -0.37389 149 3PZ -0.06097 0.06816 0.00662 0.04821 150 4XX -0.03726 -0.13230 0.40115 0.30654 151 4YY 0.07864 -0.05900 0.37236 0.35688 152 4ZZ 0.00990 -0.05194 0.38190 0.40040 153 4XY -0.03554 -0.03796 0.03562 -0.03443 154 4XZ 0.02528 0.02941 -0.08415 -0.01424 155 4YZ 0.03042 0.02753 -0.02340 -0.03670 156 20 O 1S 0.00994 0.01765 -0.11179 -0.11637 157 2S 0.03490 -0.01707 -0.21984 -0.33672 158 2PX -0.00864 0.01807 -0.05724 -0.02485 159 2PY 0.00474 -0.02679 0.04310 0.03848 160 2PZ 0.01911 0.00625 0.01038 -0.00943 161 3S -0.10927 -0.03303 2.01950 2.62258 162 3PX 0.00064 0.15254 0.37955 0.75503 163 3PY 0.04522 0.05404 -0.23193 -0.37389 164 3PZ -0.06097 -0.06816 -0.00662 -0.04821 165 4XX -0.03726 0.13233 -0.40114 -0.30654 166 4YY 0.07863 0.05903 -0.37234 -0.35688 167 4ZZ 0.00989 0.05197 -0.38189 -0.40040 168 4XY 0.03554 -0.03796 0.03563 -0.03443 169 4XZ 0.02527 -0.02942 0.08415 0.01424 170 4YZ -0.03042 0.02753 -0.02340 -0.03670 171 21 C 1S -0.05105 0.00000 0.00000 0.00000 172 2S 0.01985 0.00001 0.00000 0.00000 173 2PX -0.04231 0.00000 0.00000 0.00000 174 2PY 0.00000 0.02797 -0.03164 -0.08520 175 2PZ -0.01110 0.00000 0.00000 0.00000 176 3S 0.67660 0.00002 0.00002 -0.00001 177 3PX 0.36804 0.00000 0.00000 -0.00001 178 3PY 0.00000 0.12989 -0.14684 -0.02513 179 3PZ 0.04879 0.00000 0.00000 0.00000 180 4XX -0.10452 0.00000 0.00000 0.00000 181 4YY -0.16027 -0.00001 0.00000 0.00000 182 4ZZ -0.14179 0.00000 0.00000 0.00000 183 4XY 0.00000 0.01915 0.00274 -0.01366 184 4XZ -0.03915 0.00000 0.00000 0.00000 185 4YZ 0.00000 -0.00372 -0.03365 -0.04045 186 22 H 1S -0.05114 0.00000 0.00000 0.00000 187 2S -0.16552 0.00000 0.00000 0.00000 188 23 H 1S 0.01203 0.00000 0.00000 0.00000 189 2S 0.06788 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05399 2 2S -0.06274 0.32469 3 2PX -0.00266 -0.00112 0.38944 4 2PY 0.00303 -0.00582 0.00526 0.42584 5 2PZ 0.00125 0.00232 -0.02647 -0.00359 0.35073 6 3S -0.17163 0.26593 0.00433 0.02339 -0.00598 7 3PX 0.00291 0.00557 0.15541 -0.00884 0.04144 8 3PY -0.00439 0.02373 -0.01484 0.13742 0.00297 9 3PZ -0.00086 -0.00242 0.04229 0.00239 0.21445 10 4XX -0.01737 -0.00269 -0.00046 0.01452 -0.00068 11 4YY -0.01751 -0.00161 0.00371 -0.01152 -0.00164 12 4ZZ -0.01249 -0.01264 0.00009 0.00391 0.00081 13 4XY -0.00233 0.00445 0.01119 0.00342 -0.01229 14 4XZ 0.00372 -0.00758 -0.00067 -0.00847 -0.00070 15 4YZ 0.00113 -0.00230 -0.01235 -0.00178 -0.00676 16 2 C 1S 0.01211 -0.02356 0.05006 -0.02634 -0.02634 17 2S -0.02016 0.03691 -0.09925 0.05850 0.05308 18 2PX -0.05711 0.11885 -0.19580 0.12580 0.12680 19 2PY 0.02779 -0.05337 0.09790 -0.05293 -0.05239 20 2PZ 0.02907 -0.06311 0.12585 -0.06416 -0.01451 21 3S -0.00686 0.02054 -0.11489 0.03209 0.06011 22 3PX -0.01230 0.03084 -0.07737 0.06443 0.05434 23 3PY 0.01154 -0.02425 0.04438 -0.00918 -0.02359 24 3PZ 0.00604 -0.01640 0.04533 -0.03223 -0.01016 25 4XX -0.00364 0.00663 0.00335 0.00614 0.00717 26 4YY 0.00124 -0.00251 0.00170 -0.00921 -0.00090 27 4ZZ 0.00076 -0.00225 0.00092 0.00033 -0.00928 28 4XY 0.00380 -0.00733 0.00733 0.00315 -0.00627 29 4XZ 0.00413 -0.00795 0.00843 -0.00588 0.00268 30 4YZ -0.00212 0.00413 -0.00655 -0.00137 -0.00085 31 3 C 1S -0.00328 0.00743 -0.00506 -0.01005 0.00229 32 2S 0.00884 -0.01853 0.01248 0.03047 -0.00782 33 2PX 0.00935 -0.02750 0.00600 0.03378 -0.02076 34 2PY 0.01232 -0.02714 0.00748 0.03467 -0.00319 35 2PZ -0.00516 0.01529 -0.02607 -0.01584 -0.02925 36 3S 0.00350 -0.01297 0.04541 0.02082 -0.00426 37 3PX 0.00733 -0.01678 0.01629 0.03583 -0.01672 38 3PY 0.00281 -0.00901 0.00697 -0.00127 0.00747 39 3PZ -0.00442 0.00999 -0.02697 -0.01667 -0.01880 40 4XX 0.00054 -0.00120 0.00488 0.00160 0.00796 41 4YY -0.00154 0.00362 -0.00165 -0.00698 0.00070 42 4ZZ 0.00049 -0.00093 -0.00338 0.00184 -0.00862 43 4XY -0.00122 0.00231 -0.00068 -0.00623 0.00155 44 4XZ -0.00022 0.00068 0.00318 -0.00013 0.00637 45 4YZ 0.00063 -0.00110 0.00124 0.00312 0.00100 46 4 C 1S 0.01976 -0.03904 -0.00110 0.08548 0.00032 47 2S -0.03904 0.06663 0.00767 -0.17158 -0.00101 48 2PX -0.00110 0.00767 0.08676 -0.00906 0.11611 49 2PY -0.08548 0.17158 0.00906 -0.31371 -0.00435 50 2PZ 0.00032 -0.00101 0.11611 0.00436 0.25810 51 3S 0.00061 0.02730 -0.01911 -0.12846 -0.00376 52 3PX -0.00324 0.00159 0.06790 -0.01780 0.08451 53 3PY -0.01202 0.04230 0.00063 -0.08914 -0.00057 54 3PZ 0.00111 0.00200 0.07800 0.00846 0.18123 55 4XX 0.00337 -0.00756 0.00072 0.01116 0.00038 56 4YY -0.00601 0.01075 -0.00072 -0.00494 0.00058 57 4ZZ 0.00258 -0.00559 0.00049 0.00813 -0.00123 58 4XY -0.00026 -0.00001 0.01445 0.00082 0.00011 59 4XZ -0.00067 0.00160 0.00060 -0.00262 0.00022 60 4YZ 0.00016 0.00002 0.00013 -0.00038 0.01450 61 5 H 1S -0.06201 0.11618 0.19311 0.14939 -0.09749 62 2S -0.01602 0.03021 0.17512 0.12963 -0.08743 63 6 H 1S 0.01310 -0.02680 -0.01741 0.04208 0.00916 64 2S 0.01608 -0.02719 -0.04658 0.07988 0.02215 65 7 C 1S -0.00392 0.00657 -0.01416 0.00338 -0.00130 66 2S 0.00751 -0.01603 0.03444 -0.00884 0.00307 67 2PX 0.00801 -0.02325 0.02212 -0.00400 -0.01171 68 2PY 0.00324 -0.00752 0.01292 -0.00277 -0.00086 69 2PZ 0.00350 -0.00504 0.01519 -0.00366 -0.01803 70 3S 0.01321 -0.02471 0.07866 -0.00590 0.03273 71 3PX 0.00762 -0.00710 -0.00376 0.00155 -0.01715 72 3PY 0.00249 -0.00772 0.02094 -0.00353 0.01166 73 3PZ 0.00184 -0.00857 0.02976 0.01151 -0.00690 74 4XX -0.00216 0.00451 -0.01137 0.00446 -0.00005 75 4YY 0.00031 -0.00124 0.00408 -0.00166 0.00115 76 4ZZ 0.00044 -0.00170 0.00468 -0.00074 0.00096 77 4XY 0.00042 -0.00099 0.00144 -0.00104 -0.00159 78 4XZ 0.00116 -0.00240 0.00351 -0.00099 0.00030 79 4YZ -0.00004 -0.00011 0.00003 -0.00097 -0.00226 80 8 H 1S 0.00207 -0.00664 0.01538 -0.00152 0.01475 81 2S 0.00134 -0.00536 0.01006 0.00862 -0.00282 82 9 C 1S -0.00168 0.00294 -0.01059 -0.00237 -0.01214 83 2S 0.00267 -0.00444 0.02341 0.00465 0.03134 84 2PX 0.00576 -0.01037 0.03006 0.01241 0.03324 85 2PY 0.00357 -0.00849 0.00865 -0.00674 -0.02061 86 2PZ 0.00137 -0.00048 0.01259 0.00453 0.02027 87 3S 0.00681 -0.01184 0.04292 0.01454 0.05523 88 3PX 0.00140 -0.00554 0.00596 0.00609 -0.00386 89 3PY 0.00273 -0.00758 -0.00095 -0.00160 -0.02972 90 3PZ 0.00395 -0.00339 0.00372 0.01616 0.01276 91 4XX 0.00021 -0.00060 -0.00207 0.00186 -0.00286 92 4YY -0.00014 0.00045 0.00134 -0.00159 0.00180 93 4ZZ -0.00015 0.00029 -0.00020 0.00044 0.00042 94 4XY 0.00003 -0.00053 -0.00069 0.00003 -0.00188 95 4XZ 0.00044 -0.00051 0.00218 0.00080 0.00282 96 4YZ 0.00028 -0.00055 0.00079 0.00062 0.00014 97 10 H 1S -0.00016 0.00007 -0.00104 0.00174 0.00277 98 2S 0.00076 -0.00152 -0.01463 0.00842 -0.02330 99 11 H 1S -0.00794 0.01690 -0.00172 -0.02937 0.00057 100 2S -0.01070 0.02254 -0.01004 -0.05364 0.00616 101 12 H 1S 0.00890 -0.01774 0.01759 -0.03276 -0.01020 102 2S 0.00911 -0.01736 0.02912 -0.05998 -0.01689 103 13 C 1S -0.00191 0.00372 0.00216 -0.00181 0.01473 104 2S 0.00368 -0.00597 -0.00780 0.00423 -0.03305 105 2PX 0.00113 -0.00319 -0.00813 0.00456 -0.02088 106 2PY 0.00363 -0.00781 0.01989 -0.00818 0.00039 107 2PZ -0.00519 0.00797 0.01741 -0.01304 0.05454 108 3S 0.00679 -0.01569 -0.01125 0.01141 -0.07430 109 3PX -0.00107 -0.00030 0.00198 -0.00527 -0.00606 110 3PY 0.00238 -0.00678 0.02261 -0.00458 0.01043 111 3PZ -0.00344 0.00583 0.00895 -0.01291 0.03048 112 4XX -0.00032 0.00050 0.00081 -0.00002 0.00314 113 4YY -0.00019 0.00030 -0.00059 -0.00139 -0.00208 114 4ZZ 0.00044 -0.00070 -0.00032 0.00223 -0.00034 115 4XY -0.00002 -0.00021 0.00096 -0.00104 0.00102 116 4XZ -0.00005 0.00021 -0.00115 -0.00043 -0.00305 117 4YZ -0.00021 0.00089 -0.00135 -0.00028 -0.00108 118 14 H 1S -0.00036 0.00001 0.00870 -0.00134 0.02059 119 2S 0.00013 -0.00263 0.02490 -0.00356 0.03953 120 15 H 1S -0.00052 0.00081 -0.00547 0.00258 -0.00345 121 2S -0.00083 0.00162 0.00292 0.00739 0.01825 122 16 C 1S -0.00286 0.00491 -0.00394 0.00194 0.01042 123 2S 0.00451 -0.01372 0.01096 -0.00488 -0.02665 124 2PX 0.00719 -0.01974 0.01276 -0.00917 -0.01297 125 2PY 0.00107 -0.00356 0.00155 0.00199 -0.00268 126 2PZ -0.00927 0.02515 -0.03431 0.00677 0.01257 127 3S 0.01127 -0.01691 0.00807 0.00016 -0.06511 128 3PX 0.00673 -0.00961 0.00504 -0.01306 0.00290 129 3PY 0.00114 -0.00664 0.00257 0.00009 -0.02277 130 3PZ -0.00894 0.01631 -0.03118 -0.00306 0.01015 131 4XX -0.00105 0.00171 -0.00107 0.00097 0.00208 132 4YY 0.00023 -0.00101 0.00129 -0.00139 -0.00355 133 4ZZ -0.00040 0.00032 -0.00213 0.00212 0.00211 134 4XY 0.00024 -0.00067 0.00010 0.00030 -0.00027 135 4XZ 0.00167 -0.00388 0.00559 -0.00301 -0.00749 136 4YZ -0.00024 0.00091 -0.00289 0.00141 -0.00075 137 17 H 1S -0.00778 0.01910 -0.02452 0.01325 0.01590 138 2S -0.01010 0.02765 -0.03613 0.01877 0.05425 139 18 H 1S 0.00362 -0.00996 0.00479 -0.00458 -0.02002 140 2S 0.00392 -0.00964 0.01946 0.00110 -0.00759 141 19 O 1S -0.00024 0.00111 0.00127 -0.00023 0.00414 142 2S 0.00092 -0.00320 -0.00126 0.00143 -0.00615 143 2PX -0.00243 0.00346 -0.02313 0.00063 -0.02629 144 2PY -0.00231 0.00158 -0.00439 -0.00069 0.00108 145 2PZ -0.00027 -0.00156 -0.00190 -0.00059 -0.00258 146 3S 0.00043 -0.00555 -0.01050 -0.00049 -0.03722 147 3PX -0.00239 0.00261 -0.01937 -0.00228 -0.02821 148 3PY -0.00202 0.00219 -0.00639 0.00075 -0.00018 149 3PZ -0.00035 -0.00074 0.00025 -0.00096 0.00060 150 4XX -0.00004 0.00019 0.00069 0.00020 0.00232 151 4YY 0.00003 -0.00001 0.00040 0.00011 0.00139 152 4ZZ 0.00027 -0.00046 0.00072 0.00047 0.00078 153 4XY -0.00008 0.00010 -0.00067 -0.00020 -0.00129 154 4XZ 0.00003 -0.00007 0.00037 -0.00004 0.00026 155 4YZ 0.00002 -0.00016 0.00014 0.00023 0.00022 156 20 O 1S 0.00129 -0.00334 0.00786 -0.00278 0.00033 157 2S -0.00361 0.00747 -0.01419 0.00733 0.00296 158 2PX -0.01063 0.02737 -0.04397 0.01897 0.01279 159 2PY -0.00086 -0.00524 0.00445 0.00059 0.00379 160 2PZ -0.00099 -0.00132 0.00185 0.00260 0.01763 161 3S -0.00374 0.01798 -0.06140 0.01306 -0.01752 162 3PX -0.00721 0.02157 -0.04381 0.01195 0.00240 163 3PY -0.00040 -0.00458 0.00854 -0.00104 0.00456 164 3PZ -0.00208 0.00061 0.00325 0.00273 0.01950 165 4XX 0.00008 -0.00081 0.00286 -0.00050 0.00080 166 4YY -0.00032 -0.00013 0.00122 0.00003 0.00110 167 4ZZ -0.00026 -0.00067 0.00185 0.00051 0.00169 168 4XY 0.00039 -0.00135 0.00209 -0.00059 -0.00030 169 4XZ -0.00007 -0.00009 0.00035 -0.00002 0.00010 170 4YZ 0.00005 0.00011 -0.00024 -0.00034 -0.00089 171 21 C 1S -0.00033 0.00022 -0.00127 0.00138 -0.00008 172 2S 0.00094 -0.00182 0.00458 -0.00076 0.00212 173 2PX 0.00176 -0.00336 0.00675 -0.00272 0.00193 174 2PY 0.00325 -0.00535 0.00857 -0.00410 -0.00691 175 2PZ 0.00007 0.00034 -0.00475 0.00064 -0.00843 176 3S 0.00114 -0.00173 0.00627 -0.01145 -0.00355 177 3PX -0.00079 0.00128 -0.00098 -0.00584 0.00095 178 3PY 0.00158 -0.00366 0.00613 -0.00228 -0.00327 179 3PZ -0.00090 0.00153 -0.00805 0.00166 -0.00582 180 4XX -0.00051 0.00112 -0.00221 0.00111 -0.00006 181 4YY 0.00036 -0.00095 0.00174 -0.00033 0.00072 182 4ZZ 0.00017 -0.00024 0.00072 -0.00013 -0.00054 183 4XY -0.00013 0.00066 -0.00062 0.00043 0.00103 184 4XZ 0.00008 -0.00028 0.00060 0.00024 0.00059 185 4YZ -0.00028 0.00035 -0.00029 0.00044 0.00131 186 22 H 1S 0.00087 -0.00076 0.00176 -0.00108 -0.00306 187 2S 0.00145 -0.00189 0.00649 0.00011 0.00017 188 23 H 1S -0.00206 0.00422 -0.00883 0.00333 -0.00039 189 2S -0.00382 0.00747 -0.01736 0.00406 -0.00176 6 7 8 9 10 6 3S 0.27551 7 3PX -0.01156 0.07833 8 3PY 0.01846 -0.00832 0.05822 9 3PZ 0.00072 0.04665 0.00033 0.14297 10 4XX -0.00044 -0.00008 0.00361 -0.00014 0.00099 11 4YY -0.00254 0.00138 -0.00281 -0.00047 -0.00040 12 4ZZ -0.00856 -0.00048 -0.00002 0.00036 0.00026 13 4XY 0.00632 0.00185 0.00036 -0.00564 0.00007 14 4XZ -0.00738 -0.00002 -0.00265 -0.00025 -0.00024 15 4YZ -0.00222 -0.00613 -0.00023 -0.00633 -0.00013 16 2 C 1S 0.02207 -0.00300 -0.00578 0.00119 -0.00322 17 2S 0.00063 -0.01847 0.00514 0.01022 0.00608 18 2PX 0.11299 -0.07618 0.07674 0.04431 -0.00295 19 2PY -0.09555 0.03890 0.00697 -0.02135 -0.00678 20 2PZ -0.02446 0.02956 -0.04433 -0.00187 -0.00629 21 3S -0.05100 -0.00728 -0.00340 0.00617 0.00624 22 3PX 0.02620 -0.02691 0.03342 0.01916 -0.00074 23 3PY -0.01732 0.00861 0.00277 -0.00598 -0.00276 24 3PZ 0.00720 0.00471 -0.01835 -0.00293 -0.00319 25 4XX 0.00750 0.00228 0.00270 0.00575 0.00029 26 4YY -0.00649 0.00150 -0.00159 -0.00086 -0.00058 27 4ZZ 0.00131 -0.00198 -0.00107 -0.00570 -0.00001 28 4XY -0.00649 0.00248 -0.00028 -0.00268 0.00034 29 4XZ -0.00799 0.00487 -0.00382 0.00310 0.00008 30 4YZ 0.00299 -0.00233 0.00048 -0.00109 0.00011 31 3 C 1S -0.00340 0.00480 -0.00154 -0.00267 -0.00006 32 2S -0.02546 0.00531 0.01621 -0.00364 0.00010 33 2PX 0.01041 -0.02062 -0.00043 -0.00742 0.00061 34 2PY -0.09581 0.00862 0.04641 -0.00385 0.00021 35 2PZ -0.01375 -0.00415 0.01241 -0.04001 -0.00022 36 3S -0.02000 0.01882 0.00445 0.00598 0.00019 37 3PX 0.00417 -0.00575 0.00586 -0.00485 0.00139 38 3PY -0.03608 0.00707 0.00692 0.00501 0.00028 39 3PZ -0.00107 -0.00997 0.00466 -0.02352 -0.00041 40 4XX -0.00189 0.00280 0.00083 0.00623 0.00001 41 4YY 0.00650 -0.00057 -0.00408 0.00016 -0.00019 42 4ZZ -0.00203 -0.00274 0.00184 -0.00616 0.00004 43 4XY 0.00230 -0.00051 -0.00190 0.00099 -0.00027 44 4XZ -0.00019 0.00282 0.00035 0.00442 0.00006 45 4YZ -0.00154 0.00103 0.00113 0.00023 0.00009 46 4 C 1S 0.00061 -0.00324 0.01202 0.00112 0.00337 47 2S 0.02730 0.00159 -0.04230 0.00200 -0.00756 48 2PX -0.01911 0.06791 -0.00062 0.07800 0.00072 49 2PY 0.12846 0.01780 -0.08914 -0.00846 -0.01116 50 2PZ -0.00377 0.08452 0.00057 0.18123 0.00038 51 3S -0.02029 -0.00677 -0.01640 -0.00606 -0.00723 52 3PX -0.00677 0.04524 -0.00846 0.06183 0.00026 53 3PY 0.01640 0.00846 -0.01709 -0.00389 -0.00365 54 3PZ -0.00606 0.06184 0.00390 0.12612 0.00069 55 4XX -0.00723 0.00026 0.00365 0.00069 0.00042 56 4YY 0.01049 0.00007 -0.00168 0.00009 -0.00016 57 4ZZ -0.00399 -0.00009 0.00227 -0.00099 0.00033 58 4XY 0.00246 0.00537 -0.00119 0.00262 -0.00001 59 4XZ 0.00289 0.00035 -0.00158 0.00046 -0.00003 60 4YZ -0.00142 0.00253 0.00031 0.00902 -0.00002 61 5 H 1S 0.11509 0.06152 0.04591 -0.03080 0.00471 62 2S 0.04511 0.05296 0.02970 -0.02556 0.00480 63 6 H 1S -0.04529 -0.00279 0.02015 0.00132 0.00136 64 2S -0.04360 -0.01104 0.03482 0.00406 0.00287 65 7 C 1S 0.01390 -0.01498 0.00639 -0.00338 -0.00162 66 2S -0.02868 0.03186 -0.01123 0.00870 0.00330 67 2PX -0.01713 0.01618 -0.02648 0.00480 0.00826 68 2PY -0.01149 0.00895 -0.00558 0.00851 0.00204 69 2PZ -0.02251 0.01669 -0.00822 -0.00700 0.00487 70 3S -0.01083 0.04875 -0.02559 0.03564 0.00348 71 3PX 0.00032 -0.00234 -0.00314 -0.00617 0.00265 72 3PY -0.01413 0.01139 0.00000 0.01436 0.00071 73 3PZ -0.00387 0.01214 -0.00338 0.00278 0.00228 74 4XX -0.00039 -0.00262 0.00208 -0.00248 0.00022 75 4YY -0.00059 0.00100 0.00002 0.00139 -0.00022 76 4ZZ 0.00211 0.00034 -0.00072 0.00166 -0.00017 77 4XY -0.00185 0.00106 -0.00145 -0.00085 0.00016 78 4XZ -0.00328 0.00253 -0.00303 0.00046 0.00045 79 4YZ 0.00043 -0.00067 -0.00007 -0.00134 0.00002 80 8 H 1S 0.00526 0.00453 -0.00153 0.01347 -0.00133 81 2S 0.01677 -0.00796 0.00318 0.00183 -0.00192 82 9 C 1S 0.00539 -0.00568 -0.00374 -0.01052 -0.00013 83 2S -0.00632 0.01242 0.00581 0.02568 0.00010 84 2PX -0.04539 0.03232 0.01740 0.02687 0.00109 85 2PY -0.00589 -0.00065 -0.00084 -0.01612 -0.00105 86 2PZ -0.01964 0.01502 0.00315 0.01502 -0.00026 87 3S -0.02638 0.02536 0.02311 0.04374 0.00001 88 3PX -0.00509 0.00169 0.00529 0.00085 0.00043 89 3PY -0.00605 -0.00843 0.00402 -0.02020 -0.00103 90 3PZ -0.01419 0.00784 0.00979 0.00859 0.00051 91 4XX 0.00019 -0.00234 -0.00010 -0.00128 0.00000 92 4YY 0.00041 0.00179 -0.00105 0.00096 0.00002 93 4ZZ 0.00043 -0.00010 0.00091 -0.00024 0.00001 94 4XY -0.00082 -0.00030 -0.00037 -0.00141 0.00020 95 4XZ -0.00418 0.00265 0.00156 0.00184 0.00004 96 4YZ -0.00111 0.00044 0.00019 0.00045 0.00019 97 10 H 1S 0.00703 -0.00302 0.00240 0.00219 0.00078 98 2S 0.00376 -0.01070 0.00493 -0.01816 0.00116 99 11 H 1S 0.05753 -0.00349 -0.03075 0.00152 -0.00071 100 2S 0.05641 -0.00412 -0.03882 0.00255 -0.00118 101 12 H 1S -0.06392 0.01713 0.00175 -0.00985 -0.00300 102 2S -0.05682 0.01818 -0.00305 -0.01093 -0.00465 103 13 C 1S 0.00367 0.00351 -0.00167 0.01063 0.00014 104 2S -0.01587 -0.00533 0.00777 -0.02544 -0.00021 105 2PX -0.00202 -0.01182 0.01018 -0.01574 -0.00002 106 2PY -0.01739 0.01509 -0.00490 0.00274 -0.00142 107 2PZ 0.05674 0.00183 -0.02801 0.05488 0.00026 108 3S -0.03267 -0.01322 0.01648 -0.05266 -0.00091 109 3PX -0.00128 -0.00143 0.00203 -0.00448 -0.00014 110 3PY -0.01654 0.01529 -0.00002 0.00960 -0.00101 111 3PZ 0.02780 0.00122 -0.01597 0.03003 -0.00012 112 4XX 0.00228 0.00014 -0.00076 0.00281 0.00005 113 4YY 0.00139 -0.00039 -0.00137 -0.00155 -0.00005 114 4ZZ -0.00255 0.00010 0.00190 -0.00051 0.00007 115 4XY -0.00070 0.00108 -0.00107 0.00064 -0.00003 116 4XZ -0.00021 -0.00075 0.00030 -0.00214 0.00001 117 4YZ -0.00021 -0.00007 0.00099 -0.00108 -0.00003 118 14 H 1S 0.01201 0.00478 -0.01096 0.01843 0.00037 119 2S 0.00982 0.01520 -0.01481 0.03149 0.00050 120 15 H 1S 0.01513 -0.01064 0.00083 0.00122 0.00036 121 2S 0.01419 -0.00283 0.00167 0.01613 0.00065 122 16 C 1S 0.00839 -0.00318 0.00113 0.01127 -0.00015 123 2S -0.00539 -0.00001 -0.00898 -0.02178 -0.00052 124 2PX -0.02893 0.01281 -0.02071 -0.01342 -0.00066 125 2PY 0.00562 -0.00754 0.00153 -0.00294 0.00058 126 2PZ 0.00290 -0.00237 0.03506 0.01455 0.00024 127 3S 0.01165 -0.01143 -0.01491 -0.04493 -0.00042 128 3PX -0.01327 0.00630 -0.01216 -0.00041 -0.00070 129 3PY -0.01025 -0.00392 0.00265 -0.01611 0.00007 130 3PZ -0.00815 -0.00006 0.01372 0.00451 0.00068 131 4XX 0.00165 -0.00022 0.00175 0.00164 0.00003 132 4YY -0.00237 0.00038 0.00018 -0.00209 -0.00017 133 4ZZ 0.00058 -0.00050 -0.00082 0.00075 0.00029 134 4XY -0.00115 0.00051 -0.00075 -0.00043 -0.00002 135 4XZ -0.00419 0.00208 -0.00245 -0.00392 0.00008 136 4YZ -0.00018 -0.00085 0.00186 -0.00097 0.00009 137 17 H 1S 0.02227 -0.01307 0.02351 0.01038 0.00038 138 2S 0.03300 -0.01583 0.02964 0.03483 -0.00001 139 18 H 1S -0.01807 0.00667 -0.00324 -0.01408 0.00021 140 2S -0.01877 0.01466 -0.00113 -0.00158 0.00100 141 19 O 1S -0.00455 0.00268 0.00246 0.00258 -0.00007 142 2S 0.01072 -0.00584 -0.00627 -0.00283 0.00028 143 2PX 0.03244 -0.02424 -0.01113 -0.02079 -0.00028 144 2PY 0.03311 -0.02396 -0.00973 0.01206 0.00006 145 2PZ 0.01262 0.00024 0.00280 -0.00824 -0.00002 146 3S 0.01971 -0.01758 -0.00825 -0.02366 -0.00008 147 3PX 0.02416 -0.01993 -0.00930 -0.02119 -0.00026 148 3PY 0.02708 -0.01927 -0.00640 0.00769 0.00001 149 3PZ 0.01214 0.00025 0.00105 -0.00433 -0.00004 150 4XX 0.00040 0.00060 0.00036 0.00162 0.00001 151 4YY 0.00063 -0.00033 -0.00046 0.00147 0.00002 152 4ZZ -0.00149 0.00097 0.00022 0.00038 0.00009 153 4XY 0.00155 -0.00125 -0.00061 -0.00090 -0.00006 154 4XZ -0.00052 0.00052 0.00009 0.00007 0.00000 155 4YZ 0.00026 0.00015 0.00008 0.00003 0.00004 156 20 O 1S -0.00221 0.00310 -0.00642 0.00143 0.00023 157 2S -0.00157 -0.00164 0.01457 -0.00137 -0.00044 158 2PX 0.04393 -0.02979 0.03404 0.00727 -0.00349 159 2PY 0.05515 -0.02879 0.00124 0.01493 0.00017 160 2PZ 0.07130 -0.03277 0.01418 0.02851 -0.00069 161 3S 0.01686 -0.02939 0.02592 -0.02044 -0.00067 162 3PX 0.03509 -0.02876 0.02476 -0.00027 -0.00246 163 3PY 0.03691 -0.01709 -0.00124 0.01218 0.00014 164 3PZ 0.05325 -0.02253 0.01261 0.02451 -0.00115 165 4XX -0.00013 0.00134 -0.00019 0.00130 0.00011 166 4YY -0.00358 0.00235 -0.00061 0.00019 0.00000 167 4ZZ -0.00017 0.00067 -0.00030 0.00134 -0.00002 168 4XY -0.00090 0.00078 -0.00127 0.00025 0.00017 169 4XZ 0.00119 -0.00051 -0.00004 0.00044 0.00005 170 4YZ -0.00220 0.00090 -0.00051 -0.00126 -0.00003 171 21 C 1S 0.00294 -0.00201 0.00102 -0.00008 -0.00012 172 2S -0.00679 0.00405 -0.00317 0.00239 0.00039 173 2PX -0.01867 0.00882 -0.00791 0.00163 0.00061 174 2PY -0.02007 0.01209 -0.00373 -0.00665 0.00041 175 2PZ -0.00643 -0.00182 -0.00068 -0.00950 -0.00046 176 3S -0.00698 0.00410 -0.00691 -0.00106 0.00019 177 3PX -0.00146 0.00038 -0.00359 0.00087 -0.00003 178 3PY 0.00220 -0.00048 -0.00362 0.00038 0.00019 179 3PZ 0.00814 -0.00785 0.00246 -0.00579 -0.00064 180 4XX 0.00401 -0.00227 0.00133 -0.00007 -0.00015 181 4YY 0.00021 0.00061 -0.00003 0.00091 0.00010 182 4ZZ -0.00434 0.00182 -0.00098 -0.00083 0.00005 183 4XY -0.00108 0.00060 0.00137 0.00044 -0.00007 184 4XZ 0.00090 -0.00006 0.00039 0.00059 0.00003 185 4YZ 0.00368 -0.00207 0.00065 0.00190 -0.00008 186 22 H 1S -0.01791 0.00645 -0.00456 -0.00458 0.00015 187 2S -0.03063 0.01431 -0.00635 -0.00251 0.00070 188 23 H 1S 0.01976 -0.01024 0.00642 0.00017 -0.00056 189 2S 0.03091 -0.01777 0.00905 -0.00133 -0.00104 11 12 13 14 15 11 4YY 0.00088 12 4ZZ 0.00001 0.00081 13 4XY -0.00004 -0.00014 0.00146 14 4XZ 0.00032 0.00007 -0.00026 0.00054 15 4YZ 0.00001 0.00017 -0.00040 0.00005 0.00087 16 2 C 1S 0.00122 0.00009 0.00386 0.00267 -0.00200 17 2S -0.00296 -0.00022 -0.00691 -0.00543 0.00371 18 2PX -0.00350 -0.00026 -0.00739 -0.00547 0.00626 19 2PY 0.01117 -0.00015 -0.00305 0.00522 0.00158 20 2PZ 0.00190 0.00805 0.00643 -0.00392 0.00181 21 3S -0.00265 -0.00102 -0.00935 -0.00367 0.00351 22 3PX -0.00166 0.00085 -0.00372 -0.00209 0.00301 23 3PY 0.00413 0.00082 -0.00062 0.00151 0.00103 24 3PZ 0.00098 0.00313 0.00337 -0.00186 0.00132 25 4XX -0.00030 -0.00028 0.00008 -0.00013 -0.00056 26 4YY 0.00076 -0.00007 -0.00035 0.00037 0.00019 27 4ZZ -0.00023 0.00028 0.00057 -0.00008 0.00022 28 4XY -0.00001 0.00018 0.00027 0.00013 -0.00012 29 4XZ 0.00011 0.00018 -0.00003 0.00034 -0.00039 30 4YZ -0.00003 -0.00037 -0.00013 0.00014 0.00008 31 3 C 1S -0.00069 -0.00006 -0.00166 0.00000 0.00090 32 2S 0.00138 0.00017 0.00338 0.00022 -0.00191 33 2PX 0.00279 -0.00036 0.00805 -0.00067 -0.00510 34 2PY 0.00288 0.00006 0.00495 0.00000 -0.00269 35 2PZ -0.00157 0.00001 -0.00525 0.00070 0.00069 36 3S 0.00085 0.00012 0.00554 -0.00041 -0.00288 37 3PX 0.00052 -0.00002 0.00390 -0.00048 -0.00265 38 3PY 0.00067 0.00001 0.00265 -0.00044 -0.00133 39 3PZ -0.00027 -0.00050 -0.00240 0.00070 0.00079 40 4XX 0.00021 -0.00002 -0.00010 0.00001 -0.00034 41 4YY -0.00008 -0.00014 -0.00019 0.00005 0.00010 42 4ZZ -0.00003 0.00009 0.00004 0.00000 0.00037 43 4XY 0.00027 -0.00018 0.00022 0.00004 -0.00023 44 4XZ -0.00020 0.00003 -0.00034 0.00002 -0.00014 45 4YZ -0.00015 0.00014 -0.00025 -0.00005 -0.00008 46 4 C 1S -0.00601 0.00258 0.00026 -0.00067 -0.00016 47 2S 0.01075 -0.00559 0.00001 0.00160 -0.00003 48 2PX -0.00072 0.00049 -0.01445 0.00060 -0.00013 49 2PY 0.00494 -0.00813 0.00082 0.00262 -0.00038 50 2PZ 0.00058 -0.00123 -0.00011 0.00022 -0.01450 51 3S 0.01049 -0.00399 -0.00246 0.00289 0.00142 52 3PX 0.00007 -0.00009 -0.00537 0.00035 -0.00253 53 3PY 0.00168 -0.00227 -0.00119 0.00158 0.00031 54 3PZ 0.00009 -0.00099 -0.00262 0.00046 -0.00902 55 4XX -0.00016 0.00033 0.00001 -0.00003 0.00002 56 4YY -0.00007 -0.00037 -0.00006 -0.00016 0.00002 57 4ZZ -0.00037 0.00035 0.00001 -0.00004 -0.00004 58 4XY 0.00006 -0.00001 0.00091 -0.00005 -0.00074 59 4XZ -0.00016 -0.00004 0.00005 0.00003 0.00002 60 4YZ -0.00002 0.00004 -0.00074 -0.00002 -0.00017 61 5 H 1S -0.00243 -0.00321 0.01271 -0.00626 -0.00649 62 2S -0.00209 -0.00026 0.01187 -0.00422 -0.00597 63 6 H 1S 0.00145 0.00116 -0.00832 -0.00015 0.00416 64 2S -0.00152 0.00184 -0.00860 -0.00061 0.00421 65 7 C 1S 0.00022 -0.00023 -0.00002 -0.00049 0.00119 66 2S -0.00083 -0.00033 0.00018 0.00157 -0.00256 67 2PX -0.00306 -0.00303 -0.00041 0.00165 -0.00365 68 2PY -0.00071 -0.00006 0.00017 0.00004 -0.00251 69 2PZ -0.00058 -0.00230 0.00035 -0.00001 -0.00257 70 3S -0.00180 0.00058 0.00105 0.00107 -0.00412 71 3PX -0.00114 -0.00098 0.00004 0.00105 -0.00065 72 3PY 0.00036 -0.00040 -0.00008 0.00060 -0.00207 73 3PZ -0.00045 -0.00031 0.00123 -0.00041 -0.00165 74 4XX -0.00023 -0.00019 -0.00025 -0.00019 0.00020 75 4YY 0.00029 -0.00004 -0.00007 0.00014 0.00000 76 4ZZ 0.00000 0.00031 0.00019 -0.00013 -0.00004 77 4XY 0.00010 -0.00009 -0.00012 0.00011 -0.00010 78 4XZ -0.00019 -0.00008 0.00001 -0.00002 -0.00023 79 4YZ 0.00011 -0.00006 -0.00002 0.00000 0.00003 80 8 H 1S -0.00024 0.00179 0.00041 0.00013 -0.00001 81 2S -0.00024 0.00247 0.00143 -0.00097 0.00124 82 9 C 1S -0.00005 -0.00009 0.00035 -0.00029 0.00006 83 2S 0.00029 0.00029 -0.00105 0.00037 -0.00002 84 2PX -0.00027 -0.00005 -0.00055 0.00065 0.00012 85 2PY 0.00149 -0.00034 0.00112 0.00099 0.00099 86 2PZ 0.00030 -0.00003 -0.00045 -0.00002 0.00067 87 3S 0.00145 -0.00047 -0.00361 0.00168 -0.00118 88 3PX -0.00008 0.00006 0.00050 0.00015 0.00057 89 3PY 0.00143 -0.00020 0.00084 0.00073 0.00109 90 3PZ -0.00016 0.00003 -0.00131 0.00020 0.00013 91 4XX 0.00009 -0.00002 0.00042 -0.00009 0.00000 92 4YY -0.00004 -0.00003 -0.00016 0.00008 -0.00003 93 4ZZ -0.00008 0.00005 -0.00020 -0.00003 -0.00006 94 4XY -0.00006 -0.00007 0.00012 0.00001 -0.00014 95 4XZ -0.00002 0.00000 -0.00013 0.00004 -0.00002 96 4YZ -0.00004 -0.00006 0.00005 0.00000 -0.00017 97 10 H 1S -0.00054 0.00009 -0.00067 -0.00002 -0.00092 98 2S -0.00083 0.00017 -0.00035 -0.00014 -0.00034 99 11 H 1S -0.00103 -0.00037 -0.00167 0.00023 0.00093 100 2S -0.00095 -0.00067 -0.00210 0.00028 0.00125 101 12 H 1S 0.00670 -0.00057 -0.00499 0.00188 0.00258 102 2S 0.00698 -0.00099 -0.00307 0.00313 0.00152 103 13 C 1S -0.00015 -0.00040 -0.00001 -0.00006 -0.00026 104 2S 0.00033 0.00070 -0.00031 0.00022 0.00086 105 2PX -0.00053 0.00075 -0.00049 -0.00027 0.00047 106 2PY 0.00132 0.00016 -0.00034 0.00073 -0.00114 107 2PZ 0.00036 -0.00095 0.00106 -0.00001 -0.00028 108 3S 0.00145 0.00117 -0.00030 0.00059 0.00251 109 3PX -0.00009 0.00018 -0.00010 0.00004 -0.00025 110 3PY 0.00154 -0.00024 -0.00036 0.00089 -0.00138 111 3PZ 0.00037 -0.00058 0.00103 -0.00013 -0.00017 112 4XX 0.00002 -0.00007 0.00004 -0.00001 -0.00006 113 4YY -0.00007 0.00004 -0.00005 -0.00002 0.00013 114 4ZZ 0.00001 -0.00001 0.00007 0.00001 -0.00007 115 4XY -0.00001 0.00004 0.00002 0.00001 -0.00001 116 4XZ -0.00010 0.00006 -0.00020 0.00000 0.00029 117 4YZ 0.00006 -0.00016 -0.00025 0.00021 -0.00003 118 14 H 1S 0.00027 -0.00022 0.00120 -0.00016 -0.00044 119 2S 0.00025 -0.00027 0.00191 -0.00022 -0.00219 120 15 H 1S -0.00043 0.00040 -0.00003 -0.00044 0.00102 121 2S -0.00072 0.00031 -0.00055 -0.00062 0.00046 122 16 C 1S 0.00034 -0.00141 -0.00071 0.00061 -0.00069 123 2S -0.00114 0.00253 0.00161 -0.00154 0.00117 124 2PX -0.00128 0.00289 0.00094 -0.00039 0.00093 125 2PY -0.00073 0.00080 0.00169 -0.00115 0.00115 126 2PZ 0.00250 -0.00639 -0.00387 0.00691 -0.00302 127 3S -0.00226 0.00336 0.00309 -0.00193 0.00231 128 3PX -0.00046 0.00130 -0.00006 0.00002 0.00043 129 3PY 0.00015 0.00044 0.00167 -0.00031 0.00077 130 3PZ 0.00108 -0.00365 -0.00265 0.00331 -0.00139 131 4XX 0.00004 -0.00023 -0.00010 0.00020 -0.00014 132 4YY 0.00028 -0.00002 -0.00003 0.00016 0.00007 133 4ZZ -0.00026 0.00012 -0.00002 -0.00030 0.00009 134 4XY -0.00004 0.00010 0.00004 -0.00002 0.00007 135 4XZ 0.00005 0.00009 0.00032 0.00017 -0.00006 136 4YZ -0.00014 -0.00014 -0.00002 0.00015 -0.00013 137 17 H 1S 0.00035 -0.00225 -0.00134 0.00097 -0.00062 138 2S 0.00021 -0.00237 -0.00304 0.00083 -0.00079 139 18 H 1S -0.00052 0.00024 0.00058 0.00149 -0.00026 140 2S -0.00034 -0.00045 0.00055 0.00172 -0.00157 141 19 O 1S -0.00007 0.00004 -0.00036 0.00004 -0.00003 142 2S 0.00006 -0.00009 0.00070 -0.00009 -0.00015 143 2PX 0.00029 0.00035 0.00165 -0.00070 -0.00064 144 2PY -0.00041 -0.00023 0.00008 -0.00050 0.00003 145 2PZ -0.00012 0.00010 -0.00022 0.00028 -0.00060 146 3S 0.00036 0.00008 0.00299 -0.00029 0.00101 147 3PX 0.00019 0.00019 0.00179 -0.00054 -0.00016 148 3PY -0.00036 -0.00009 0.00024 -0.00050 0.00015 149 3PZ -0.00004 0.00010 -0.00025 0.00017 -0.00071 150 4XX -0.00002 0.00002 -0.00012 -0.00001 -0.00005 151 4YY -0.00003 -0.00001 -0.00007 0.00000 -0.00007 152 4ZZ -0.00005 -0.00001 -0.00007 0.00002 -0.00011 153 4XY 0.00006 0.00001 0.00009 -0.00002 0.00001 154 4XZ 0.00000 0.00000 -0.00001 0.00001 -0.00001 155 4YZ -0.00003 0.00000 -0.00001 0.00000 -0.00006 156 20 O 1S 0.00011 0.00011 0.00015 0.00008 -0.00035 157 2S -0.00010 0.00019 -0.00030 -0.00025 0.00056 158 2PX 0.00128 0.00175 -0.00039 -0.00157 0.00235 159 2PY -0.00049 -0.00080 0.00003 -0.00030 0.00055 160 2PZ 0.00063 0.00126 -0.00039 -0.00023 0.00099 161 3S -0.00047 -0.00071 -0.00105 0.00000 0.00266 162 3PX 0.00078 0.00100 -0.00048 -0.00090 0.00222 163 3PY -0.00037 -0.00044 0.00009 -0.00023 0.00028 164 3PZ 0.00068 0.00118 -0.00040 -0.00033 0.00080 165 4XX 0.00001 0.00002 0.00005 0.00001 -0.00018 166 4YY 0.00004 0.00006 -0.00002 0.00000 -0.00009 167 4ZZ -0.00003 0.00008 0.00001 -0.00005 -0.00003 168 4XY -0.00007 -0.00007 0.00002 0.00004 -0.00012 169 4XZ 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 170 4YZ 0.00001 -0.00005 0.00001 0.00001 0.00001 171 21 C 1S -0.00002 -0.00014 0.00006 -0.00009 0.00013 172 2S -0.00017 0.00022 -0.00016 0.00007 -0.00040 173 2PX -0.00036 0.00006 -0.00018 0.00032 -0.00049 174 2PY 0.00032 0.00037 0.00060 0.00040 -0.00057 175 2PZ 0.00010 0.00008 0.00028 -0.00012 0.00054 176 3S -0.00016 0.00015 -0.00005 0.00020 -0.00029 177 3PX 0.00001 -0.00008 -0.00008 0.00016 -0.00014 178 3PY 0.00008 0.00008 0.00047 0.00010 -0.00026 179 3PZ 0.00017 0.00041 0.00022 -0.00024 0.00057 180 4XX 0.00008 0.00009 0.00004 -0.00009 0.00006 181 4YY -0.00004 -0.00002 -0.00004 0.00007 -0.00004 182 4ZZ -0.00003 -0.00005 0.00001 0.00001 -0.00003 183 4XY 0.00004 0.00007 -0.00007 0.00000 0.00008 184 4XZ -0.00002 -0.00001 -0.00001 0.00000 -0.00002 185 4YZ 0.00001 0.00002 -0.00004 -0.00005 0.00011 186 22 H 1S -0.00010 -0.00016 0.00007 0.00008 -0.00005 187 2S -0.00022 -0.00071 -0.00003 0.00028 -0.00037 188 23 H 1S 0.00032 0.00024 0.00012 -0.00035 0.00030 189 2S 0.00053 0.00034 0.00022 -0.00047 0.00064 16 17 18 19 20 16 2 C 1S 2.05302 17 2S -0.05098 0.30961 18 2PX 0.00174 -0.00240 0.38956 19 2PY -0.00479 0.00152 0.00081 0.41078 20 2PZ 0.00053 0.00560 -0.00211 -0.00224 0.38513 21 3S -0.22033 0.29752 -0.02906 -0.00405 -0.03914 22 3PX 0.00086 0.00287 0.15939 0.00329 0.00384 23 3PY 0.02008 -0.00340 0.01136 0.15884 0.02148 24 3PZ 0.00294 -0.00336 0.01464 -0.00040 0.17057 25 4XX -0.01384 -0.00697 0.00129 -0.00956 -0.00981 26 4YY -0.01739 0.00095 0.00098 0.02307 0.00003 27 4ZZ -0.01367 -0.00693 -0.00189 -0.00955 0.00992 28 4XY -0.00011 0.00017 -0.01161 0.00131 0.00047 29 4XZ 0.00002 -0.00014 -0.01384 0.00038 -0.00124 30 4YZ -0.00001 -0.00024 0.00075 -0.00173 -0.01102 31 3 C 1S -0.00528 0.00597 0.00157 -0.00885 0.00014 32 2S 0.00597 -0.02370 -0.00020 0.02927 -0.00562 33 2PX 0.00157 -0.00020 -0.04579 0.00215 0.00330 34 2PY 0.00885 -0.02927 -0.00215 0.02687 -0.00119 35 2PZ 0.00014 -0.00562 0.00330 0.00119 -0.04949 36 3S 0.03117 -0.01934 -0.02339 0.01288 0.02432 37 3PX 0.00012 -0.00012 -0.03203 0.00062 -0.00516 38 3PY 0.01189 -0.00134 -0.01694 -0.02341 0.01888 39 3PZ 0.00150 -0.00493 0.00700 0.00277 -0.02895 40 4XX -0.00025 -0.00065 -0.00009 0.00168 -0.00019 41 4YY -0.00120 0.00102 0.00013 -0.00181 -0.00021 42 4ZZ -0.00049 -0.00057 0.00052 0.00151 0.00001 43 4XY 0.00018 -0.00033 -0.00202 0.00014 0.00011 44 4XZ -0.00010 0.00010 0.00058 -0.00016 -0.00100 45 4YZ -0.00016 0.00014 0.00034 -0.00004 -0.00171 46 4 C 1S -0.00328 0.00884 0.00935 -0.01232 -0.00516 47 2S 0.00743 -0.01853 -0.02750 0.02714 0.01529 48 2PX -0.00506 0.01248 0.00600 -0.00748 -0.02607 49 2PY 0.01005 -0.03047 -0.03378 0.03467 0.01584 50 2PZ 0.00229 -0.00782 -0.02076 0.00318 -0.02925 51 3S -0.00340 -0.02546 0.01041 0.09581 -0.01375 52 3PX 0.00480 0.00531 -0.02062 -0.00862 -0.00415 53 3PY 0.00154 -0.01621 0.00043 0.04641 -0.01241 54 3PZ -0.00267 -0.00364 -0.00742 0.00385 -0.04001 55 4XX -0.00006 0.00010 0.00061 -0.00021 -0.00022 56 4YY -0.00069 0.00138 0.00279 -0.00288 -0.00157 57 4ZZ -0.00006 0.00017 -0.00037 -0.00006 0.00001 58 4XY 0.00166 -0.00338 -0.00805 0.00495 0.00525 59 4XZ 0.00000 0.00022 -0.00067 0.00000 0.00070 60 4YZ -0.00090 0.00191 0.00510 -0.00269 -0.00069 61 5 H 1S 0.01153 -0.02361 -0.04767 -0.00025 0.02426 62 2S 0.01520 -0.02314 -0.08514 -0.00752 0.04789 63 6 H 1S -0.00742 0.01688 0.03258 -0.01824 -0.01784 64 2S -0.01145 0.02095 0.06226 -0.03192 -0.03801 65 7 C 1S 0.01024 -0.02009 0.05362 0.02237 0.02904 66 2S -0.02111 0.03068 -0.11408 -0.04276 -0.06655 67 2PX -0.04498 0.08939 -0.18312 -0.08836 -0.12836 68 2PY -0.02026 0.04303 -0.10346 -0.02777 -0.05760 69 2PZ -0.03710 0.07391 -0.15681 -0.05676 -0.08310 70 3S 0.01901 0.01533 -0.11847 -0.07242 -0.02482 71 3PX 0.00046 0.00969 -0.05463 -0.03284 -0.06168 72 3PY -0.00603 0.00739 -0.04708 0.00814 -0.03754 73 3PZ -0.00139 0.02341 -0.06787 -0.02491 -0.01505 74 4XX -0.00364 0.00639 0.00358 -0.00503 -0.00845 75 4YY 0.00106 -0.00310 0.00380 0.01019 0.00227 76 4ZZ 0.00054 -0.00136 0.00075 -0.00087 0.01064 77 4XY -0.00298 0.00535 -0.00620 0.00490 -0.00476 78 4XZ -0.00473 0.00874 -0.01161 -0.00543 -0.00046 79 4YZ -0.00183 0.00328 -0.00347 0.00328 -0.00086 80 8 H 1S 0.01135 -0.02359 0.02778 0.00189 0.03539 81 2S 0.01649 -0.02755 0.05157 0.00205 0.07632 82 9 C 1S -0.00238 0.00631 -0.00740 -0.01000 -0.00175 83 2S 0.00640 -0.01146 0.02171 0.01952 0.01103 84 2PX 0.00199 -0.00994 0.00635 0.00660 0.00418 85 2PY 0.01027 -0.02746 0.03211 0.03839 0.02273 86 2PZ 0.00352 -0.01014 0.01751 0.00662 0.00638 87 3S -0.00412 -0.02630 0.02820 0.08007 -0.03245 88 3PX 0.00008 -0.00475 0.00217 0.00338 0.00959 89 3PY 0.00453 -0.01911 0.02202 0.04771 0.00644 90 3PZ -0.00269 -0.00686 0.00805 0.00448 -0.01932 91 4XX -0.00029 0.00023 -0.00063 -0.00026 0.00036 92 4YY -0.00040 0.00039 -0.00089 -0.00089 -0.00093 93 4ZZ -0.00016 0.00041 0.00006 -0.00015 -0.00068 94 4XY -0.00091 0.00179 -0.00519 -0.00369 -0.00338 95 4XZ 0.00020 -0.00108 0.00088 0.00075 -0.00019 96 4YZ -0.00101 0.00190 -0.00521 -0.00246 -0.00303 97 10 H 1S -0.00372 0.01040 -0.01865 -0.00922 -0.01492 98 2S -0.00583 0.01237 -0.02702 -0.01838 -0.02504 99 11 H 1S -0.00260 0.00916 -0.00055 -0.00785 0.00095 100 2S -0.00319 0.01547 -0.00351 -0.02259 0.00717 101 12 H 1S -0.05609 0.10545 0.00615 0.27037 -0.00560 102 2S -0.01378 0.02461 0.01039 0.24018 -0.01040 103 13 C 1S -0.00213 0.00469 -0.00148 -0.00942 0.00506 104 2S 0.00465 -0.01036 0.00354 0.01852 -0.01621 105 2PX -0.00006 -0.00039 -0.00076 0.00050 0.00011 106 2PY 0.00872 -0.02521 0.00269 0.03599 -0.03447 107 2PZ -0.00357 0.01853 -0.00311 -0.00997 0.02011 108 3S -0.00316 -0.01531 0.01059 0.07190 -0.01790 109 3PX -0.00014 -0.00095 -0.00808 0.00132 -0.00099 110 3PY 0.00489 -0.01712 0.00121 0.04884 -0.02825 111 3PZ 0.00048 0.01076 -0.00098 -0.00727 0.01770 112 4XX -0.00040 0.00114 -0.00029 -0.00053 0.00062 113 4YY -0.00056 0.00070 -0.00016 -0.00142 0.00162 114 4ZZ 0.00004 -0.00092 0.00019 0.00081 -0.00149 115 4XY -0.00003 0.00011 0.00004 -0.00029 0.00046 116 4XZ -0.00009 0.00024 0.00073 -0.00012 0.00051 117 4YZ 0.00133 -0.00308 0.00070 0.00425 -0.00859 118 14 H 1S -0.00239 0.00977 -0.00445 -0.00824 0.01572 119 2S -0.00391 0.01187 -0.01815 -0.01598 0.02059 120 15 H 1S -0.00287 0.01063 0.00147 -0.00839 0.01857 121 2S -0.00446 0.01308 0.00368 -0.01817 0.02417 122 16 C 1S 0.01012 -0.01684 0.00444 0.02244 -0.05650 123 2S -0.01894 0.02796 -0.00997 -0.04261 0.11405 124 2PX -0.00257 0.00646 0.00828 -0.00576 0.01932 125 2PY -0.01807 0.03919 -0.00902 -0.02612 0.10246 126 2PZ 0.05795 -0.12443 0.02037 0.10189 -0.28239 127 3S 0.01394 0.00921 -0.01707 -0.07638 0.13172 128 3PX 0.00003 0.00120 0.00663 -0.00188 0.01082 129 3PY -0.00620 0.01201 -0.01039 0.00043 0.04926 130 3PZ 0.00650 -0.03462 -0.00018 0.04347 -0.14951 131 4XX 0.00211 -0.00482 0.00185 0.00119 -0.00734 132 4YY 0.00099 -0.00257 0.00041 0.00939 -0.00378 133 4ZZ -0.00507 0.00991 -0.00191 -0.00724 0.00546 134 4XY -0.00024 0.00038 0.00142 0.00041 0.00075 135 4XZ 0.00058 -0.00112 -0.01081 0.00071 -0.00133 136 4YZ 0.00352 -0.00668 0.00074 -0.00495 -0.00862 137 17 H 1S 0.00688 -0.01983 0.01691 0.00046 -0.02874 138 2S 0.01274 -0.02778 0.05548 0.00578 -0.05085 139 18 H 1S 0.00784 -0.02083 -0.01371 0.00095 -0.03021 140 2S 0.01103 -0.02469 -0.03168 0.00315 -0.05949 141 19 O 1S -0.00022 -0.00072 0.00075 0.00064 -0.00149 142 2S -0.00067 0.00267 -0.00542 -0.00318 -0.00102 143 2PX -0.00124 0.00965 -0.01137 -0.00835 -0.00301 144 2PY -0.00127 0.00629 -0.00720 -0.00980 -0.00510 145 2PZ 0.00288 -0.00309 0.00683 0.00819 0.00370 146 3S 0.00554 -0.00206 0.00432 -0.00248 0.02785 147 3PX 0.00002 0.00787 -0.01029 -0.00859 0.00453 148 3PY -0.00023 0.00471 -0.00198 -0.00993 -0.00077 149 3PZ 0.00202 -0.00094 0.00362 0.00675 0.00219 150 4XX 0.00006 -0.00003 0.00011 -0.00047 -0.00057 151 4YY -0.00039 0.00048 -0.00091 -0.00040 -0.00150 152 4ZZ -0.00063 0.00064 -0.00220 -0.00101 -0.00190 153 4XY 0.00037 -0.00034 0.00084 0.00087 0.00090 154 4XZ 0.00008 -0.00016 0.00018 0.00024 0.00024 155 4YZ -0.00009 0.00037 -0.00078 -0.00053 -0.00052 156 20 O 1S -0.00203 0.00616 -0.01185 0.00080 0.00126 157 2S 0.00429 -0.01161 0.02483 -0.00259 -0.00003 158 2PX 0.01888 -0.03388 0.07593 0.01342 0.01500 159 2PY 0.00487 -0.01135 0.01303 -0.00477 0.01074 160 2PZ 0.01754 -0.02288 0.04765 0.01895 0.02326 161 3S 0.00656 -0.02607 0.06857 -0.00153 -0.02385 162 3PX 0.01342 -0.02770 0.06533 0.00956 0.00435 163 3PY 0.00391 -0.00751 0.00802 -0.00476 0.01457 164 3PZ 0.01572 -0.02260 0.04741 0.02044 0.02715 165 4XX -0.00087 0.00152 -0.00648 -0.00171 -0.00164 166 4YY -0.00059 0.00149 -0.00095 0.00124 0.00029 167 4ZZ 0.00030 0.00004 0.00123 0.00017 0.00328 168 4XY -0.00077 0.00184 -0.00410 -0.00094 -0.00072 169 4XZ -0.00011 0.00076 -0.00110 -0.00026 -0.00010 170 4YZ -0.00038 0.00040 -0.00050 0.00042 0.00005 171 21 C 1S 0.00100 -0.00200 0.00442 0.00068 0.00209 172 2S -0.00221 0.00672 -0.01220 -0.00320 -0.00577 173 2PX -0.00277 0.00753 -0.01169 -0.00241 -0.00720 174 2PY -0.00136 0.00428 -0.01315 0.00408 0.00095 175 2PZ 0.00172 -0.00539 0.01087 0.00327 0.00648 176 3S -0.00413 0.00690 -0.02200 -0.00687 -0.00336 177 3PX -0.00130 0.00119 -0.00258 -0.00046 -0.00263 178 3PY -0.00029 0.00057 -0.00767 -0.00040 0.00305 179 3PZ 0.00345 -0.00713 0.01860 0.00516 0.01014 180 4XX 0.00092 -0.00128 0.00319 0.00066 0.00112 181 4YY 0.00025 -0.00027 -0.00019 0.00018 0.00031 182 4ZZ -0.00081 0.00119 -0.00249 -0.00090 -0.00086 183 4XY 0.00057 -0.00104 0.00284 0.00085 0.00067 184 4XZ 0.00011 -0.00015 -0.00023 -0.00037 0.00016 185 4YZ 0.00081 -0.00133 0.00278 0.00045 0.00110 186 22 H 1S -0.00264 0.00342 -0.00733 -0.00241 -0.00378 187 2S -0.00628 0.00861 -0.01903 -0.00557 -0.01303 188 23 H 1S 0.00320 -0.00506 0.01154 0.00225 0.00446 189 2S 0.00611 -0.01072 0.02669 0.00646 0.00899 21 22 23 24 25 21 3S 0.37838 22 3PX -0.01017 0.07328 23 3PY -0.04099 0.00761 0.08222 24 3PZ -0.03786 0.00692 0.01547 0.08420 25 4XX -0.00643 0.00040 -0.00322 -0.00395 0.00139 26 4YY 0.00360 0.00041 0.00798 0.00020 -0.00065 27 4ZZ -0.00764 -0.00070 -0.00270 0.00421 -0.00002 28 4XY 0.00085 -0.00396 0.00024 -0.00011 -0.00011 29 4XZ 0.00048 -0.00485 -0.00012 -0.00110 0.00009 30 4YZ 0.00092 0.00000 -0.00147 -0.00384 0.00028 31 3 C 1S 0.03117 0.00012 -0.01189 0.00150 -0.00025 32 2S -0.01934 -0.00012 0.00134 -0.00493 -0.00065 33 2PX -0.02339 -0.03203 0.01694 0.00700 -0.00009 34 2PY -0.01288 -0.00062 -0.02342 -0.00277 -0.00168 35 2PZ 0.02432 -0.00516 -0.01888 -0.02895 -0.00019 36 3S -0.01562 -0.00974 -0.01100 0.00487 -0.00139 37 3PX -0.00974 -0.01998 0.00698 -0.00090 0.00051 38 3PY 0.01100 -0.00698 -0.02661 0.00653 -0.00104 39 3PZ 0.00487 -0.00090 -0.00653 -0.01160 -0.00044 40 4XX -0.00139 0.00051 0.00104 -0.00044 0.00030 41 4YY 0.00013 -0.00013 0.00047 0.00022 -0.00003 42 4ZZ -0.00035 -0.00012 0.00061 0.00022 -0.00018 43 4XY -0.00063 -0.00198 0.00035 0.00003 0.00005 44 4XZ 0.00131 -0.00002 -0.00063 -0.00098 0.00021 45 4YZ 0.00103 0.00014 -0.00024 -0.00191 0.00006 46 4 C 1S 0.00350 0.00733 -0.00281 -0.00442 0.00054 47 2S -0.01297 -0.01678 0.00901 0.00999 -0.00120 48 2PX 0.04541 0.01629 -0.00697 -0.02697 0.00488 49 2PY -0.02082 -0.03583 -0.00127 0.01667 -0.00160 50 2PZ -0.00425 -0.01672 -0.00747 -0.01880 0.00796 51 3S -0.02000 0.00417 0.03608 -0.00107 -0.00189 52 3PX 0.01882 -0.00575 -0.00707 -0.00997 0.00280 53 3PY -0.00445 -0.00586 0.00692 -0.00466 -0.00083 54 3PZ 0.00598 -0.00485 -0.00502 -0.02352 0.00623 55 4XX 0.00019 0.00139 -0.00028 -0.00041 0.00001 56 4YY 0.00085 0.00052 -0.00067 -0.00027 0.00021 57 4ZZ 0.00012 -0.00002 -0.00001 -0.00050 -0.00002 58 4XY -0.00554 -0.00390 0.00265 0.00240 0.00010 59 4XZ -0.00041 -0.00048 0.00044 0.00070 0.00001 60 4YZ 0.00288 0.00265 -0.00133 -0.00079 0.00034 61 5 H 1S -0.04966 -0.02254 0.00605 0.01017 0.00463 62 2S -0.04539 -0.03500 0.00409 0.01862 0.00244 63 6 H 1S 0.03415 0.02743 -0.00583 -0.01561 0.00071 64 2S 0.04065 0.03878 -0.01541 -0.02428 0.00142 65 7 C 1S 0.00639 0.00509 0.00310 0.00884 -0.00317 66 2S 0.01244 -0.02568 -0.01528 -0.02323 0.00578 67 2PX 0.09416 -0.08169 -0.04108 -0.05837 -0.00090 68 2PY 0.03998 -0.05125 -0.00884 -0.04554 0.00450 69 2PZ 0.11468 -0.06656 -0.03991 -0.04220 0.00537 70 3S -0.02575 -0.01992 -0.00961 -0.00274 0.00594 71 3PX -0.01108 -0.02162 -0.00474 -0.02076 0.00149 72 3PY 0.01134 -0.02588 -0.00222 -0.02535 0.00190 73 3PZ 0.02301 -0.02624 -0.00795 -0.00799 0.00224 74 4XX 0.01624 0.00095 -0.00595 -0.00585 0.00029 75 4YY -0.00383 0.00108 0.00386 0.00211 -0.00043 76 4ZZ -0.00984 0.00051 0.00375 0.00530 -0.00010 77 4XY 0.00495 -0.00192 0.00288 -0.00308 -0.00026 78 4XZ 0.01340 -0.00509 -0.00449 -0.00153 -0.00048 79 4YZ 0.00372 -0.00266 0.00127 0.00011 0.00000 80 8 H 1S -0.07305 0.02040 0.02073 0.01842 0.00004 81 2S -0.08659 0.02620 0.02718 0.03750 -0.00147 82 9 C 1S 0.00231 -0.00347 -0.00225 -0.00298 -0.00021 83 2S -0.01533 0.01150 0.00949 0.00837 0.00012 84 2PX 0.00754 0.01144 -0.01434 0.00808 -0.00008 85 2PY -0.04314 0.02548 0.01141 0.03356 -0.00321 86 2PZ -0.01993 0.02759 -0.00951 0.00084 -0.00018 87 3S -0.01390 0.00703 0.02114 -0.00869 0.00126 88 3PX -0.00920 0.00133 0.00218 0.00906 -0.00056 89 3PY -0.02659 0.00967 0.01495 0.01358 -0.00268 90 3PZ -0.00878 0.01256 -0.00272 -0.00975 0.00127 91 4XX -0.00081 -0.00061 -0.00042 -0.00082 -0.00011 92 4YY 0.00016 0.00088 -0.00021 0.00074 0.00014 93 4ZZ 0.00103 -0.00112 0.00050 -0.00085 0.00007 94 4XY 0.00207 -0.00235 -0.00197 -0.00145 -0.00002 95 4XZ 0.00209 0.00072 -0.00216 -0.00011 0.00002 96 4YZ 0.00391 -0.00295 -0.00154 -0.00177 0.00020 97 10 H 1S 0.02114 -0.02171 0.00347 -0.01052 0.00128 98 2S 0.02086 -0.02242 -0.00042 -0.01569 0.00122 99 11 H 1S -0.00022 -0.00107 0.01398 0.00188 0.00036 100 2S 0.01088 -0.00228 0.00501 0.00617 -0.00030 101 12 H 1S 0.10705 0.00530 0.09927 -0.00378 -0.00892 102 2S 0.03219 0.00444 0.08312 -0.00321 -0.00724 103 13 C 1S 0.00531 -0.00032 -0.00550 0.00372 0.00062 104 2S -0.00622 -0.00056 0.00892 -0.00950 -0.00137 105 2PX 0.00389 -0.01604 -0.00072 -0.00429 -0.00078 106 2PY -0.02350 0.00447 0.01229 -0.03368 -0.00214 107 2PZ -0.01351 0.00113 0.02858 0.02332 0.00283 108 3S -0.01041 0.00190 0.02970 -0.01136 -0.00294 109 3PX 0.00356 -0.01089 -0.00078 -0.00297 -0.00017 110 3PY -0.01283 0.00239 0.01602 -0.02068 -0.00097 111 3PZ -0.00764 0.00082 0.01102 0.01620 0.00097 112 4XX 0.00001 -0.00001 0.00105 0.00138 0.00022 113 4YY 0.00026 0.00008 -0.00025 -0.00021 -0.00021 114 4ZZ 0.00021 0.00000 -0.00109 -0.00064 0.00004 115 4XY -0.00037 0.00093 0.00000 0.00051 0.00001 116 4XZ 0.00059 0.00016 -0.00013 0.00005 -0.00010 117 4YZ -0.00178 0.00015 0.00073 -0.00419 0.00013 118 14 H 1S -0.00128 0.00594 0.00743 0.01668 0.00118 119 2S 0.00481 -0.00041 0.00201 0.01736 0.00161 120 15 H 1S 0.00359 -0.00743 0.00738 0.01370 0.00034 121 2S 0.00869 -0.00381 0.00013 0.01439 0.00089 122 16 C 1S -0.00154 0.00097 0.00992 -0.01140 0.00217 123 2S 0.00836 -0.00150 -0.01700 0.03224 -0.00521 124 2PX -0.00511 0.01574 0.00183 0.01408 -0.00163 125 2PY 0.02468 -0.00436 -0.01202 0.05589 -0.00080 126 2PZ -0.10026 0.00525 0.02272 -0.12381 0.00813 127 3S -0.02290 -0.00299 -0.01732 0.03950 -0.00479 128 3PX -0.00493 0.00781 0.00117 0.00768 -0.00076 129 3PY 0.01337 -0.00459 -0.00613 0.02472 -0.00152 130 3PZ 0.00042 -0.00194 -0.00293 -0.06953 0.00315 131 4XX -0.00480 0.00057 -0.00004 -0.00297 0.00042 132 4YY -0.00180 0.00012 0.00368 -0.00170 -0.00022 133 4ZZ 0.00954 -0.00058 -0.00264 0.00262 -0.00009 134 4XY -0.00007 0.00156 0.00030 0.00069 -0.00008 135 4XZ -0.00113 -0.00377 0.00019 -0.00062 -0.00008 136 4YZ -0.00490 0.00008 -0.00346 -0.00433 0.00036 137 17 H 1S -0.01809 -0.00084 -0.00728 -0.01906 0.00173 138 2S -0.03700 0.01362 0.00096 -0.01976 0.00364 139 18 H 1S -0.02661 0.00099 -0.00530 -0.01489 0.00032 140 2S -0.02601 -0.00694 -0.00404 -0.02413 0.00230 141 19 O 1S 0.00874 -0.00107 -0.00286 -0.00217 0.00047 142 2S -0.01798 0.00051 0.00529 0.00080 -0.00084 143 2PX -0.01632 -0.00529 0.01816 -0.00942 0.00013 144 2PY -0.01151 -0.01863 0.00215 -0.01402 0.00032 145 2PZ -0.01848 0.00491 0.01794 0.01234 -0.00062 146 3S -0.04312 0.00503 0.01233 0.02557 -0.00318 147 3PX -0.00841 -0.00586 0.01122 -0.00238 -0.00051 148 3PY -0.01166 -0.01248 0.00207 -0.00715 0.00029 149 3PZ -0.01353 0.00170 0.01501 0.00816 -0.00036 150 4XX -0.00092 0.00019 0.00018 -0.00034 0.00017 151 4YY 0.00052 -0.00087 -0.00001 -0.00185 0.00010 152 4ZZ 0.00329 -0.00131 -0.00143 -0.00130 0.00010 153 4XY -0.00170 0.00045 0.00112 0.00031 -0.00008 154 4XZ -0.00036 0.00051 0.00010 0.00020 -0.00002 155 4YZ -0.00028 -0.00028 0.00033 -0.00009 0.00002 156 20 O 1S -0.00403 0.00321 0.00832 -0.00402 -0.00104 157 2S 0.01461 -0.00573 -0.01962 0.00778 0.00235 158 2PX -0.12507 0.04438 0.04531 0.02490 0.01076 159 2PY -0.04996 -0.02773 -0.00738 0.03227 -0.00123 160 2PZ -0.21442 0.01859 0.09370 0.05238 0.00197 161 3S 0.00236 0.00009 -0.02555 0.00991 0.00142 162 3PX -0.09738 0.03412 0.03515 0.01629 0.00644 163 3PY -0.03501 -0.01828 -0.00403 0.02435 -0.00127 164 3PZ -0.16079 0.01916 0.06945 0.04285 0.00192 165 4XX -0.00115 -0.00230 0.00021 -0.00027 0.00046 166 4YY 0.00435 0.00155 0.00065 -0.00204 -0.00005 167 4ZZ -0.00060 0.00063 0.00019 0.00114 -0.00018 168 4XY 0.00471 -0.00314 -0.00187 -0.00099 -0.00040 169 4XZ -0.00139 -0.00070 0.00107 0.00023 -0.00002 170 4YZ 0.00703 -0.00014 -0.00289 -0.00123 -0.00014 171 21 C 1S -0.00482 0.00089 0.00019 0.00156 0.00009 172 2S 0.00646 -0.00154 0.00287 -0.00785 0.00002 173 2PX 0.02041 0.00007 -0.00082 -0.01693 -0.00104 174 2PY -0.00054 0.00358 0.01085 -0.00211 -0.00139 175 2PZ 0.00954 0.00744 -0.01141 0.00710 -0.00035 176 3S 0.00706 -0.00630 0.00113 -0.00685 -0.00026 177 3PX -0.00081 0.00034 0.00385 -0.00562 -0.00032 178 3PY -0.01395 -0.00282 0.00624 0.00198 -0.00076 179 3PZ -0.02264 0.00888 0.00782 0.01124 0.00016 180 4XX -0.00781 0.00181 0.00356 0.00160 0.00042 181 4YY -0.00235 -0.00084 0.00081 0.00132 -0.00025 182 4ZZ 0.01021 -0.00073 -0.00482 -0.00256 -0.00013 183 4XY -0.00314 0.00208 0.00166 0.00090 0.00020 184 4XZ -0.00191 -0.00041 0.00026 0.00117 0.00001 185 4YZ -0.00756 0.00060 0.00198 0.00177 0.00019 186 22 H 1S 0.03671 0.00040 -0.01850 -0.00783 -0.00056 187 2S 0.07220 -0.00580 -0.03553 -0.01814 -0.00108 188 23 H 1S -0.03261 0.00389 0.01344 0.01039 0.00146 189 2S -0.05536 0.00999 0.02343 0.01635 0.00177 26 27 28 29 30 26 4YY 0.00185 27 4ZZ -0.00073 0.00144 28 4XY 0.00004 0.00004 0.00068 29 4XZ -0.00003 -0.00005 0.00035 0.00116 30 4YZ -0.00010 -0.00018 -0.00004 -0.00004 0.00068 31 3 C 1S -0.00120 -0.00049 -0.00018 -0.00010 0.00016 32 2S 0.00102 -0.00057 0.00033 0.00010 -0.00014 33 2PX 0.00013 0.00052 0.00202 0.00058 -0.00034 34 2PY 0.00181 -0.00151 0.00014 0.00016 -0.00004 35 2PZ -0.00021 0.00001 -0.00011 -0.00100 0.00171 36 3S 0.00013 -0.00035 0.00063 0.00131 -0.00103 37 3PX -0.00013 -0.00012 0.00198 -0.00002 -0.00014 38 3PY -0.00047 -0.00061 0.00035 0.00063 -0.00024 39 3PZ 0.00022 0.00022 -0.00003 -0.00098 0.00191 40 4XX -0.00003 -0.00018 -0.00005 0.00021 -0.00006 41 4YY 0.00019 -0.00005 -0.00002 -0.00002 0.00000 42 4ZZ -0.00005 0.00031 0.00001 -0.00020 0.00008 43 4XY 0.00002 -0.00001 -0.00024 0.00008 -0.00001 44 4XZ -0.00002 -0.00020 -0.00008 0.00011 -0.00002 45 4YZ 0.00000 -0.00008 -0.00001 0.00002 -0.00029 46 4 C 1S -0.00154 0.00049 0.00122 -0.00022 -0.00063 47 2S 0.00362 -0.00093 -0.00231 0.00068 0.00110 48 2PX -0.00165 -0.00338 0.00068 0.00318 -0.00124 49 2PY 0.00698 -0.00184 -0.00623 0.00013 0.00312 50 2PZ 0.00070 -0.00862 -0.00155 0.00637 -0.00100 51 3S 0.00650 -0.00203 -0.00230 -0.00019 0.00154 52 3PX -0.00057 -0.00274 0.00051 0.00282 -0.00103 53 3PY 0.00408 -0.00184 -0.00190 -0.00035 0.00113 54 3PZ 0.00016 -0.00616 -0.00099 0.00442 -0.00023 55 4XX -0.00019 0.00004 0.00027 0.00006 -0.00009 56 4YY -0.00008 -0.00003 -0.00027 -0.00020 0.00015 57 4ZZ -0.00014 0.00009 0.00018 0.00003 -0.00014 58 4XY 0.00019 -0.00004 0.00022 0.00034 -0.00025 59 4XZ 0.00005 0.00000 -0.00004 0.00002 0.00005 60 4YZ -0.00010 -0.00037 -0.00023 0.00015 -0.00008 61 5 H 1S -0.00418 0.00250 0.00349 -0.00128 -0.00187 62 2S -0.00410 0.00328 0.00492 0.00132 -0.00275 63 6 H 1S -0.00239 0.00034 0.00108 -0.00053 -0.00044 64 2S -0.00326 0.00000 0.00039 -0.00162 0.00015 65 7 C 1S 0.00110 -0.00072 -0.00266 -0.00468 -0.00177 66 2S -0.00312 -0.00006 0.00572 0.00944 0.00360 67 2PX -0.00441 -0.00088 0.00554 0.00819 0.00449 68 2PY -0.00806 0.00251 -0.00403 0.00622 -0.00264 69 2PZ -0.00084 -0.00862 0.00617 0.00150 0.00257 70 3S -0.00524 0.00101 0.00602 0.01040 0.00242 71 3PX -0.00252 0.00042 0.00176 0.00321 0.00253 72 3PY -0.00212 -0.00007 -0.00159 0.00354 -0.00081 73 3PZ -0.00104 -0.00283 0.00280 0.00111 0.00016 74 4XX -0.00024 -0.00036 -0.00027 -0.00045 0.00017 75 4YY 0.00088 -0.00036 0.00017 -0.00016 0.00006 76 4ZZ -0.00038 0.00067 -0.00027 0.00015 -0.00048 77 4XY 0.00030 -0.00016 0.00018 0.00025 0.00008 78 4XZ -0.00016 0.00004 0.00038 0.00046 0.00004 79 4YZ 0.00026 -0.00036 0.00013 -0.00011 0.00002 80 8 H 1S -0.00317 0.00628 -0.00255 0.00376 -0.00160 81 2S -0.00284 0.00663 -0.00326 0.00044 -0.00314 82 9 C 1S -0.00124 0.00096 -0.00086 -0.00014 -0.00058 83 2S 0.00282 -0.00190 0.00139 0.00012 0.00089 84 2PX 0.00096 -0.00180 0.00102 0.00105 0.00069 85 2PY 0.00725 -0.00215 0.00615 -0.00108 0.00369 86 2PZ 0.00077 -0.00130 0.00030 0.00023 0.00034 87 3S 0.00599 -0.00530 0.00177 0.00006 0.00194 88 3PX 0.00016 0.00045 0.00035 -0.00038 0.00038 89 3PY 0.00467 -0.00092 0.00220 -0.00102 0.00146 90 3PZ 0.00007 -0.00120 0.00043 0.00014 0.00046 91 4XX -0.00020 0.00017 -0.00021 -0.00004 -0.00011 92 4YY 0.00014 -0.00013 0.00034 0.00020 0.00021 93 4ZZ -0.00018 0.00012 -0.00022 -0.00007 -0.00018 94 4XY -0.00020 0.00004 0.00014 0.00016 0.00013 95 4XZ 0.00010 -0.00022 0.00008 0.00005 0.00005 96 4YZ -0.00008 -0.00023 0.00017 0.00009 0.00005 97 10 H 1S -0.00131 0.00023 -0.00084 0.00026 -0.00059 98 2S -0.00220 0.00092 -0.00058 -0.00003 -0.00056 99 11 H 1S 0.00021 0.00029 0.00010 -0.00003 -0.00014 100 2S 0.00092 -0.00033 0.00029 -0.00005 -0.00013 101 12 H 1S 0.01706 -0.00935 0.00076 -0.00008 -0.00108 102 2S 0.01612 -0.00794 0.00068 -0.00028 -0.00071 103 13 C 1S -0.00136 0.00006 -0.00011 0.00029 0.00116 104 2S 0.00286 -0.00053 0.00034 -0.00067 -0.00208 105 2PX 0.00007 0.00065 -0.00006 -0.00101 0.00003 106 2PY 0.00709 -0.00336 0.00060 0.00031 -0.00762 107 2PZ -0.00089 -0.00030 -0.00023 0.00133 0.00135 108 3S 0.00531 -0.00075 0.00012 -0.00147 -0.00257 109 3PX 0.00016 0.00007 0.00001 -0.00016 0.00003 110 3PY 0.00516 -0.00311 0.00032 0.00067 -0.00327 111 3PZ -0.00009 -0.00063 -0.00009 0.00072 0.00068 112 4XX -0.00016 -0.00003 -0.00002 0.00008 0.00027 113 4YY 0.00004 0.00026 0.00004 -0.00006 -0.00032 114 4ZZ -0.00008 -0.00005 0.00000 -0.00001 0.00020 115 4XY -0.00003 0.00001 -0.00006 0.00038 -0.00002 116 4XZ -0.00001 0.00010 0.00001 -0.00012 0.00002 117 4YZ 0.00016 -0.00013 -0.00002 0.00000 0.00022 118 14 H 1S -0.00108 0.00021 -0.00004 0.00143 0.00106 119 2S -0.00164 0.00010 0.00016 0.00275 0.00104 120 15 H 1S -0.00104 0.00095 -0.00011 -0.00101 0.00122 121 2S -0.00192 0.00083 -0.00012 -0.00109 0.00120 122 16 C 1S 0.00162 -0.00584 -0.00023 0.00065 0.00324 123 2S -0.00335 0.01041 0.00057 -0.00120 -0.00626 124 2PX -0.00026 0.00164 -0.00121 0.01120 -0.00072 125 2PY -0.00794 0.00795 -0.00036 -0.00055 0.00528 126 2PZ 0.00261 -0.00376 -0.00090 0.00121 0.00933 127 3S -0.00625 0.01306 0.00059 -0.00184 -0.00695 128 3PX -0.00001 0.00068 -0.00089 0.00531 -0.00035 129 3PY -0.00293 0.00417 0.00010 -0.00032 0.00230 130 3PZ 0.00193 -0.00290 -0.00003 0.00061 0.00509 131 4XX -0.00025 0.00015 -0.00008 -0.00008 0.00047 132 4YY 0.00082 -0.00048 0.00006 -0.00002 -0.00017 133 4ZZ -0.00042 0.00005 0.00004 0.00012 0.00003 134 4XY 0.00004 0.00003 -0.00004 0.00040 -0.00003 135 4XZ -0.00002 0.00016 0.00033 0.00084 0.00003 136 4YZ -0.00041 0.00022 -0.00004 -0.00002 0.00026 137 17 H 1S -0.00268 0.00338 -0.00026 -0.00696 0.00211 138 2S -0.00177 -0.00003 -0.00177 -0.00636 0.00316 139 18 H 1S -0.00285 0.00511 -0.00019 0.00623 0.00201 140 2S -0.00229 0.00172 0.00050 0.00676 0.00311 141 19 O 1S 0.00003 -0.00029 0.00005 0.00007 -0.00002 142 2S -0.00033 0.00055 -0.00022 0.00014 0.00000 143 2PX -0.00164 0.00261 -0.00162 -0.00053 -0.00111 144 2PY -0.00187 0.00145 -0.00190 0.00071 -0.00077 145 2PZ 0.00108 0.00098 0.00033 -0.00077 -0.00003 146 3S 0.00028 0.00222 0.00046 -0.00081 0.00043 147 3PX -0.00123 0.00236 -0.00107 -0.00051 -0.00076 148 3PY -0.00164 0.00124 -0.00159 0.00035 -0.00062 149 3PZ 0.00077 0.00068 0.00020 -0.00049 -0.00014 150 4XX -0.00009 -0.00007 -0.00007 0.00004 -0.00006 151 4YY -0.00008 -0.00001 -0.00008 0.00009 -0.00005 152 4ZZ -0.00009 -0.00006 0.00003 0.00010 -0.00002 153 4XY 0.00013 0.00004 0.00004 -0.00008 0.00002 154 4XZ 0.00001 0.00002 0.00001 0.00001 0.00000 155 4YZ -0.00007 0.00006 -0.00004 0.00003 -0.00004 156 20 O 1S -0.00004 0.00024 0.00008 0.00037 -0.00030 157 2S 0.00011 -0.00052 -0.00045 -0.00080 0.00033 158 2PX -0.00230 -0.00259 -0.00318 -0.00269 -0.00129 159 2PY -0.00009 -0.00015 -0.00002 0.00018 0.00070 160 2PZ -0.00015 0.00050 -0.00149 -0.00089 -0.00040 161 3S 0.00111 -0.00067 -0.00097 -0.00331 0.00233 162 3PX -0.00150 -0.00103 -0.00273 -0.00254 -0.00051 163 3PY 0.00008 0.00012 0.00018 0.00006 0.00032 164 3PZ 0.00007 0.00027 -0.00146 -0.00085 -0.00070 165 4XX -0.00024 -0.00014 0.00015 0.00037 -0.00002 166 4YY 0.00010 -0.00004 -0.00001 0.00003 -0.00012 167 4ZZ -0.00006 0.00017 -0.00011 0.00005 -0.00017 168 4XY -0.00008 0.00017 -0.00001 0.00018 -0.00004 169 4XZ 0.00002 -0.00011 0.00003 -0.00012 -0.00001 170 4YZ 0.00012 -0.00004 0.00010 -0.00003 0.00004 171 21 C 1S 0.00026 -0.00019 0.00015 -0.00021 0.00023 172 2S -0.00071 0.00059 -0.00052 0.00085 -0.00051 173 2PX -0.00003 0.00125 -0.00041 0.00087 -0.00017 174 2PY 0.00053 0.00094 0.00063 0.00055 -0.00003 175 2PZ 0.00085 -0.00045 0.00033 -0.00018 0.00028 176 3S -0.00116 0.00103 -0.00070 0.00142 -0.00060 177 3PX -0.00013 0.00070 -0.00059 0.00001 -0.00027 178 3PY -0.00020 0.00087 0.00011 0.00047 -0.00008 179 3PZ 0.00052 0.00008 -0.00024 -0.00048 -0.00010 180 4XX -0.00008 -0.00008 -0.00011 -0.00021 -0.00009 181 4YY 0.00011 0.00007 0.00010 0.00005 0.00007 182 4ZZ 0.00001 -0.00006 0.00008 0.00011 0.00002 183 4XY 0.00004 -0.00009 -0.00003 -0.00011 -0.00001 184 4XZ -0.00005 -0.00002 0.00002 0.00002 0.00000 185 4YZ -0.00009 -0.00006 -0.00013 -0.00003 -0.00003 186 22 H 1S 0.00024 -0.00021 0.00027 0.00046 0.00020 187 2S 0.00048 -0.00082 0.00098 0.00052 0.00064 188 23 H 1S -0.00049 -0.00037 -0.00043 -0.00077 -0.00034 189 2S -0.00019 -0.00024 -0.00079 -0.00167 -0.00041 31 32 33 34 35 31 3 C 1S 2.05302 32 2S -0.05098 0.30961 33 2PX 0.00174 -0.00240 0.38956 34 2PY 0.00479 -0.00152 -0.00081 0.41078 35 2PZ 0.00053 0.00560 -0.00211 0.00224 0.38512 36 3S -0.22033 0.29752 -0.02906 0.00405 -0.03914 37 3PX 0.00086 0.00287 0.15939 -0.00329 0.00384 38 3PY -0.02008 0.00340 -0.01136 0.15884 -0.02148 39 3PZ 0.00294 -0.00336 0.01465 0.00040 0.17057 40 4XX -0.01384 -0.00697 0.00129 0.00956 -0.00981 41 4YY -0.01739 0.00095 0.00098 -0.02307 0.00003 42 4ZZ -0.01367 -0.00693 -0.00189 0.00955 0.00992 43 4XY 0.00011 -0.00017 0.01161 0.00131 -0.00047 44 4XZ 0.00002 -0.00014 -0.01384 -0.00038 -0.00124 45 4YZ 0.00001 0.00024 -0.00075 -0.00173 0.01102 46 4 C 1S 0.01211 -0.02016 -0.05711 -0.02779 0.02907 47 2S -0.02356 0.03691 0.11885 0.05337 -0.06311 48 2PX 0.05006 -0.09925 -0.19580 -0.09790 0.12585 49 2PY 0.02634 -0.05850 -0.12580 -0.05293 0.06416 50 2PZ -0.02634 0.05308 0.12681 0.05239 -0.01451 51 3S 0.02207 0.00063 0.11299 0.09555 -0.02446 52 3PX -0.00300 -0.01847 -0.07618 -0.03890 0.02956 53 3PY 0.00578 -0.00514 -0.07674 0.00697 0.04433 54 3PZ 0.00119 0.01022 0.04432 0.02135 -0.00187 55 4XX -0.00322 0.00608 -0.00295 0.00678 -0.00629 56 4YY 0.00122 -0.00296 -0.00350 -0.01117 0.00190 57 4ZZ 0.00009 -0.00022 -0.00026 0.00015 0.00805 58 4XY -0.00386 0.00691 0.00739 -0.00305 -0.00643 59 4XZ 0.00267 -0.00543 -0.00547 -0.00522 -0.00392 60 4YZ 0.00200 -0.00371 -0.00626 0.00158 -0.00181 61 5 H 1S -0.00742 0.01688 0.03258 0.01824 -0.01784 62 2S -0.01145 0.02095 0.06226 0.03192 -0.03801 63 6 H 1S 0.01153 -0.02361 -0.04767 0.00026 0.02426 64 2S 0.01520 -0.02314 -0.08514 0.00753 0.04789 65 7 C 1S -0.00238 0.00631 -0.00740 0.01000 -0.00175 66 2S 0.00640 -0.01146 0.02171 -0.01952 0.01103 67 2PX 0.00199 -0.00994 0.00635 -0.00660 0.00418 68 2PY -0.01027 0.02746 -0.03211 0.03839 -0.02273 69 2PZ 0.00353 -0.01014 0.01751 -0.00662 0.00638 70 3S -0.00412 -0.02630 0.02820 -0.08007 -0.03245 71 3PX 0.00008 -0.00475 0.00217 -0.00338 0.00959 72 3PY -0.00453 0.01911 -0.02202 0.04771 -0.00644 73 3PZ -0.00269 -0.00686 0.00805 -0.00448 -0.01932 74 4XX -0.00029 0.00023 -0.00063 0.00026 0.00036 75 4YY -0.00040 0.00039 -0.00089 0.00089 -0.00093 76 4ZZ -0.00016 0.00041 0.00006 0.00015 -0.00068 77 4XY 0.00091 -0.00179 0.00519 -0.00369 0.00338 78 4XZ 0.00020 -0.00108 0.00088 -0.00075 -0.00019 79 4YZ 0.00101 -0.00190 0.00521 -0.00246 0.00303 80 8 H 1S -0.00372 0.01040 -0.01865 0.00922 -0.01492 81 2S -0.00583 0.01237 -0.02702 0.01838 -0.02504 82 9 C 1S 0.01024 -0.02009 0.05362 -0.02237 0.02904 83 2S -0.02111 0.03068 -0.11408 0.04276 -0.06655 84 2PX -0.04498 0.08939 -0.18312 0.08836 -0.12836 85 2PY 0.02026 -0.04303 0.10345 -0.02777 0.05760 86 2PZ -0.03710 0.07391 -0.15681 0.05676 -0.08310 87 3S 0.01901 0.01533 -0.11847 0.07242 -0.02483 88 3PX 0.00046 0.00969 -0.05463 0.03284 -0.06168 89 3PY 0.00603 -0.00739 0.04708 0.00814 0.03754 90 3PZ -0.00139 0.02341 -0.06787 0.02491 -0.01505 91 4XX -0.00364 0.00639 0.00358 0.00503 -0.00845 92 4YY 0.00106 -0.00310 0.00380 -0.01019 0.00227 93 4ZZ 0.00054 -0.00136 0.00075 0.00087 0.01064 94 4XY 0.00298 -0.00535 0.00620 0.00490 0.00476 95 4XZ -0.00473 0.00874 -0.01161 0.00543 -0.00046 96 4YZ 0.00183 -0.00328 0.00347 0.00328 0.00086 97 10 H 1S 0.01135 -0.02359 0.02778 -0.00189 0.03539 98 2S 0.01649 -0.02755 0.05157 -0.00205 0.07632 99 11 H 1S -0.05609 0.10545 0.00615 -0.27037 -0.00559 100 2S -0.01378 0.02461 0.01039 -0.24018 -0.01040 101 12 H 1S -0.00260 0.00916 -0.00055 0.00785 0.00095 102 2S -0.00319 0.01547 -0.00351 0.02259 0.00717 103 13 C 1S 0.01012 -0.01684 0.00444 -0.02244 -0.05650 104 2S -0.01894 0.02796 -0.00997 0.04261 0.11405 105 2PX -0.00257 0.00646 0.00828 0.00576 0.01932 106 2PY 0.01807 -0.03920 0.00902 -0.02612 -0.10247 107 2PZ 0.05795 -0.12443 0.02037 -0.10189 -0.28238 108 3S 0.01394 0.00921 -0.01707 0.07639 0.13171 109 3PX 0.00003 0.00120 0.00663 0.00188 0.01082 110 3PY 0.00620 -0.01202 0.01039 0.00042 -0.04926 111 3PZ 0.00650 -0.03462 -0.00018 -0.04348 -0.14951 112 4XX 0.00211 -0.00482 0.00185 -0.00119 -0.00734 113 4YY 0.00099 -0.00257 0.00041 -0.00939 -0.00378 114 4ZZ -0.00507 0.00991 -0.00191 0.00725 0.00546 115 4XY 0.00024 -0.00038 -0.00143 0.00041 -0.00075 116 4XZ 0.00058 -0.00112 -0.01081 -0.00071 -0.00133 117 4YZ -0.00352 0.00668 -0.00074 -0.00495 0.00862 118 14 H 1S 0.00688 -0.01983 0.01691 -0.00046 -0.02874 119 2S 0.01274 -0.02778 0.05548 -0.00578 -0.05085 120 15 H 1S 0.00784 -0.02083 -0.01371 -0.00095 -0.03021 121 2S 0.01103 -0.02469 -0.03168 -0.00315 -0.05949 122 16 C 1S -0.00213 0.00469 -0.00148 0.00942 0.00506 123 2S 0.00465 -0.01036 0.00354 -0.01852 -0.01621 124 2PX -0.00006 -0.00039 -0.00076 -0.00050 0.00011 125 2PY -0.00872 0.02521 -0.00269 0.03599 0.03447 126 2PZ -0.00357 0.01853 -0.00311 0.00997 0.02011 127 3S -0.00316 -0.01531 0.01059 -0.07190 -0.01790 128 3PX -0.00014 -0.00095 -0.00808 -0.00132 -0.00099 129 3PY -0.00489 0.01712 -0.00121 0.04884 0.02825 130 3PZ 0.00048 0.01076 -0.00098 0.00727 0.01770 131 4XX -0.00040 0.00114 -0.00029 0.00053 0.00062 132 4YY -0.00056 0.00070 -0.00016 0.00142 0.00163 133 4ZZ 0.00004 -0.00092 0.00019 -0.00081 -0.00149 134 4XY 0.00003 -0.00011 -0.00004 -0.00029 -0.00046 135 4XZ -0.00009 0.00024 0.00073 0.00012 0.00051 136 4YZ -0.00133 0.00308 -0.00070 0.00425 0.00859 137 17 H 1S -0.00239 0.00977 -0.00445 0.00824 0.01572 138 2S -0.00391 0.01187 -0.01815 0.01598 0.02059 139 18 H 1S -0.00287 0.01063 0.00148 0.00839 0.01857 140 2S -0.00446 0.01308 0.00369 0.01817 0.02417 141 19 O 1S -0.00203 0.00616 -0.01185 -0.00080 0.00126 142 2S 0.00429 -0.01161 0.02483 0.00259 -0.00003 143 2PX 0.01888 -0.03388 0.07593 -0.01342 0.01500 144 2PY -0.00487 0.01135 -0.01303 -0.00477 -0.01074 145 2PZ 0.01754 -0.02288 0.04765 -0.01895 0.02326 146 3S 0.00656 -0.02607 0.06856 0.00153 -0.02385 147 3PX 0.01342 -0.02770 0.06533 -0.00956 0.00435 148 3PY -0.00391 0.00751 -0.00802 -0.00476 -0.01457 149 3PZ 0.01572 -0.02260 0.04741 -0.02044 0.02715 150 4XX -0.00087 0.00152 -0.00648 0.00171 -0.00164 151 4YY -0.00059 0.00149 -0.00095 -0.00124 0.00029 152 4ZZ 0.00030 0.00004 0.00123 -0.00017 0.00328 153 4XY 0.00077 -0.00184 0.00410 -0.00094 0.00072 154 4XZ -0.00011 0.00076 -0.00110 0.00026 -0.00010 155 4YZ 0.00038 -0.00040 0.00050 0.00042 -0.00005 156 20 O 1S -0.00022 -0.00072 0.00075 -0.00064 -0.00149 157 2S -0.00067 0.00267 -0.00542 0.00318 -0.00102 158 2PX -0.00124 0.00965 -0.01137 0.00835 -0.00301 159 2PY 0.00127 -0.00629 0.00720 -0.00980 0.00510 160 2PZ 0.00288 -0.00309 0.00683 -0.00819 0.00370 161 3S 0.00554 -0.00206 0.00432 0.00248 0.02785 162 3PX 0.00002 0.00787 -0.01029 0.00859 0.00453 163 3PY 0.00023 -0.00471 0.00198 -0.00993 0.00077 164 3PZ 0.00202 -0.00094 0.00362 -0.00675 0.00219 165 4XX 0.00006 -0.00003 0.00011 0.00047 -0.00057 166 4YY -0.00039 0.00048 -0.00091 0.00040 -0.00150 167 4ZZ -0.00063 0.00064 -0.00220 0.00101 -0.00190 168 4XY -0.00037 0.00034 -0.00084 0.00087 -0.00090 169 4XZ 0.00008 -0.00016 0.00018 -0.00024 0.00024 170 4YZ 0.00009 -0.00037 0.00078 -0.00053 0.00052 171 21 C 1S 0.00100 -0.00200 0.00442 -0.00068 0.00209 172 2S -0.00221 0.00672 -0.01220 0.00320 -0.00577 173 2PX -0.00277 0.00753 -0.01169 0.00241 -0.00720 174 2PY 0.00136 -0.00428 0.01315 0.00408 -0.00095 175 2PZ 0.00172 -0.00539 0.01087 -0.00327 0.00648 176 3S -0.00413 0.00690 -0.02200 0.00687 -0.00336 177 3PX -0.00130 0.00119 -0.00258 0.00046 -0.00263 178 3PY 0.00029 -0.00057 0.00767 -0.00040 -0.00306 179 3PZ 0.00345 -0.00713 0.01860 -0.00516 0.01014 180 4XX 0.00092 -0.00128 0.00319 -0.00066 0.00112 181 4YY 0.00025 -0.00027 -0.00019 -0.00018 0.00031 182 4ZZ -0.00081 0.00119 -0.00249 0.00090 -0.00086 183 4XY -0.00057 0.00104 -0.00284 0.00085 -0.00067 184 4XZ 0.00011 -0.00015 -0.00023 0.00037 0.00016 185 4YZ -0.00081 0.00133 -0.00278 0.00045 -0.00110 186 22 H 1S -0.00264 0.00342 -0.00733 0.00241 -0.00378 187 2S -0.00628 0.00861 -0.01903 0.00557 -0.01304 188 23 H 1S 0.00320 -0.00506 0.01154 -0.00225 0.00446 189 2S 0.00611 -0.01072 0.02669 -0.00646 0.00899 36 37 38 39 40 36 3S 0.37838 37 3PX -0.01017 0.07328 38 3PY 0.04099 -0.00761 0.08221 39 3PZ -0.03786 0.00692 -0.01547 0.08420 40 4XX -0.00643 0.00040 0.00322 -0.00395 0.00139 41 4YY 0.00360 0.00041 -0.00798 0.00020 -0.00065 42 4ZZ -0.00764 -0.00070 0.00270 0.00421 -0.00002 43 4XY -0.00085 0.00396 0.00024 0.00011 0.00011 44 4XZ 0.00048 -0.00485 0.00012 -0.00110 0.00009 45 4YZ -0.00092 0.00000 -0.00147 0.00384 -0.00028 46 4 C 1S -0.00686 -0.01230 -0.01154 0.00604 -0.00364 47 2S 0.02054 0.03084 0.02425 -0.01640 0.00663 48 2PX -0.11489 -0.07737 -0.04438 0.04533 0.00335 49 2PY -0.03209 -0.06443 -0.00918 0.03223 -0.00614 50 2PZ 0.06010 0.05434 0.02359 -0.01016 0.00717 51 3S -0.05100 0.02620 0.01732 0.00720 0.00750 52 3PX -0.00728 -0.02691 -0.00861 0.00471 0.00228 53 3PY 0.00340 -0.03342 0.00277 0.01835 -0.00270 54 3PZ 0.00617 0.01916 0.00597 -0.00293 0.00575 55 4XX 0.00624 -0.00074 0.00276 -0.00319 0.00029 56 4YY -0.00265 -0.00166 -0.00413 0.00098 -0.00030 57 4ZZ -0.00102 0.00085 -0.00082 0.00313 -0.00028 58 4XY 0.00935 0.00372 -0.00062 -0.00337 -0.00008 59 4XZ -0.00367 -0.00209 -0.00151 -0.00186 -0.00013 60 4YZ -0.00351 -0.00301 0.00103 -0.00132 0.00056 61 5 H 1S 0.03415 0.02743 0.00583 -0.01561 0.00071 62 2S 0.04065 0.03878 0.01541 -0.02428 0.00142 63 6 H 1S -0.04966 -0.02254 -0.00605 0.01017 0.00463 64 2S -0.04539 -0.03500 -0.00409 0.01862 0.00244 65 7 C 1S 0.00231 -0.00347 0.00225 -0.00298 -0.00021 66 2S -0.01533 0.01150 -0.00949 0.00837 0.00012 67 2PX 0.00754 0.01144 0.01434 0.00808 -0.00008 68 2PY 0.04314 -0.02548 0.01141 -0.03356 0.00321 69 2PZ -0.01993 0.02759 0.00951 0.00084 -0.00018 70 3S -0.01390 0.00703 -0.02114 -0.00869 0.00126 71 3PX -0.00920 0.00133 -0.00218 0.00906 -0.00056 72 3PY 0.02659 -0.00967 0.01495 -0.01358 0.00268 73 3PZ -0.00878 0.01256 0.00272 -0.00975 0.00127 74 4XX -0.00081 -0.00061 0.00042 -0.00082 -0.00011 75 4YY 0.00016 0.00088 0.00021 0.00074 0.00014 76 4ZZ 0.00103 -0.00113 -0.00050 -0.00085 0.00007 77 4XY -0.00207 0.00235 -0.00197 0.00145 0.00002 78 4XZ 0.00209 0.00072 0.00216 -0.00011 0.00002 79 4YZ -0.00391 0.00295 -0.00154 0.00177 -0.00020 80 8 H 1S 0.02114 -0.02172 -0.00347 -0.01052 0.00128 81 2S 0.02086 -0.02243 0.00042 -0.01569 0.00122 82 9 C 1S 0.00639 0.00509 -0.00310 0.00884 -0.00317 83 2S 0.01244 -0.02568 0.01528 -0.02323 0.00578 84 2PX 0.09416 -0.08169 0.04108 -0.05837 -0.00090 85 2PY -0.03998 0.05125 -0.00883 0.04554 -0.00450 86 2PZ 0.11468 -0.06656 0.03991 -0.04220 0.00537 87 3S -0.02575 -0.01992 0.00961 -0.00274 0.00594 88 3PX -0.01108 -0.02162 0.00474 -0.02076 0.00149 89 3PY -0.01134 0.02588 -0.00222 0.02535 -0.00190 90 3PZ 0.02301 -0.02624 0.00795 -0.00800 0.00224 91 4XX 0.01624 0.00095 0.00595 -0.00585 0.00029 92 4YY -0.00383 0.00108 -0.00386 0.00211 -0.00043 93 4ZZ -0.00984 0.00051 -0.00375 0.00530 -0.00010 94 4XY -0.00495 0.00192 0.00288 0.00308 0.00026 95 4XZ 0.01340 -0.00509 0.00449 -0.00153 -0.00048 96 4YZ -0.00372 0.00266 0.00127 -0.00011 0.00000 97 10 H 1S -0.07305 0.02040 -0.02073 0.01842 0.00004 98 2S -0.08659 0.02620 -0.02718 0.03750 -0.00147 99 11 H 1S 0.10705 0.00530 -0.09927 -0.00378 -0.00892 100 2S 0.03219 0.00444 -0.08312 -0.00321 -0.00724 101 12 H 1S -0.00022 -0.00107 -0.01398 0.00188 0.00036 102 2S 0.01088 -0.00228 -0.00501 0.00617 -0.00030 103 13 C 1S -0.00154 0.00097 -0.00992 -0.01140 0.00217 104 2S 0.00836 -0.00150 0.01701 0.03224 -0.00521 105 2PX -0.00511 0.01574 -0.00183 0.01408 -0.00163 106 2PY -0.02468 0.00436 -0.01202 -0.05589 0.00080 107 2PZ -0.10026 0.00525 -0.02272 -0.12381 0.00813 108 3S -0.02290 -0.00299 0.01732 0.03950 -0.00479 109 3PX -0.00493 0.00781 -0.00117 0.00768 -0.00076 110 3PY -0.01337 0.00458 -0.00613 -0.02473 0.00152 111 3PZ 0.00042 -0.00194 0.00293 -0.06953 0.00315 112 4XX -0.00480 0.00057 0.00004 -0.00297 0.00042 113 4YY -0.00180 0.00012 -0.00368 -0.00170 -0.00022 114 4ZZ 0.00954 -0.00058 0.00264 0.00262 -0.00009 115 4XY 0.00007 -0.00156 0.00030 -0.00069 0.00008 116 4XZ -0.00113 -0.00377 -0.00019 -0.00062 -0.00008 117 4YZ 0.00490 -0.00008 -0.00346 0.00433 -0.00036 118 14 H 1S -0.01809 -0.00084 0.00728 -0.01906 0.00173 119 2S -0.03700 0.01362 -0.00096 -0.01976 0.00364 120 15 H 1S -0.02661 0.00099 0.00530 -0.01489 0.00032 121 2S -0.02601 -0.00694 0.00404 -0.02413 0.00230 122 16 C 1S 0.00531 -0.00032 0.00550 0.00372 0.00062 123 2S -0.00622 -0.00056 -0.00892 -0.00950 -0.00137 124 2PX 0.00389 -0.01604 0.00072 -0.00429 -0.00078 125 2PY 0.02350 -0.00447 0.01229 0.03368 0.00214 126 2PZ -0.01351 0.00113 -0.02858 0.02332 0.00283 127 3S -0.01041 0.00190 -0.02970 -0.01136 -0.00294 128 3PX 0.00356 -0.01089 0.00078 -0.00297 -0.00017 129 3PY 0.01283 -0.00239 0.01602 0.02068 0.00097 130 3PZ -0.00764 0.00082 -0.01102 0.01620 0.00097 131 4XX 0.00001 -0.00001 -0.00105 0.00138 0.00022 132 4YY 0.00026 0.00008 0.00025 -0.00021 -0.00021 133 4ZZ 0.00021 0.00000 0.00109 -0.00064 0.00004 134 4XY 0.00037 -0.00093 0.00000 -0.00051 -0.00001 135 4XZ 0.00059 0.00016 0.00013 0.00005 -0.00010 136 4YZ 0.00178 -0.00015 0.00073 0.00419 -0.00013 137 17 H 1S -0.00128 0.00594 -0.00743 0.01668 0.00118 138 2S 0.00481 -0.00041 -0.00201 0.01736 0.00161 139 18 H 1S 0.00359 -0.00743 -0.00738 0.01370 0.00034 140 2S 0.00869 -0.00381 -0.00013 0.01439 0.00089 141 19 O 1S -0.00403 0.00321 -0.00832 -0.00402 -0.00104 142 2S 0.01461 -0.00573 0.01962 0.00778 0.00235 143 2PX -0.12507 0.04438 -0.04531 0.02490 0.01076 144 2PY 0.04996 0.02773 -0.00738 -0.03227 0.00123 145 2PZ -0.21442 0.01859 -0.09370 0.05238 0.00197 146 3S 0.00237 0.00009 0.02555 0.00991 0.00142 147 3PX -0.09737 0.03412 -0.03515 0.01629 0.00644 148 3PY 0.03501 0.01828 -0.00403 -0.02435 0.00127 149 3PZ -0.16079 0.01916 -0.06945 0.04285 0.00192 150 4XX -0.00116 -0.00230 -0.00021 -0.00027 0.00046 151 4YY 0.00435 0.00155 -0.00065 -0.00204 -0.00005 152 4ZZ -0.00060 0.00063 -0.00019 0.00114 -0.00018 153 4XY -0.00471 0.00314 -0.00187 0.00099 0.00040 154 4XZ -0.00139 -0.00070 -0.00107 0.00023 -0.00002 155 4YZ -0.00703 0.00014 -0.00289 0.00123 0.00014 156 20 O 1S 0.00874 -0.00107 0.00286 -0.00217 0.00047 157 2S -0.01798 0.00051 -0.00529 0.00080 -0.00084 158 2PX -0.01632 -0.00529 -0.01816 -0.00942 0.00013 159 2PY 0.01151 0.01863 0.00215 0.01402 -0.00032 160 2PZ -0.01847 0.00491 -0.01794 0.01234 -0.00062 161 3S -0.04312 0.00503 -0.01233 0.02557 -0.00318 162 3PX -0.00841 -0.00586 -0.01122 -0.00238 -0.00051 163 3PY 0.01166 0.01248 0.00207 0.00715 -0.00029 164 3PZ -0.01353 0.00170 -0.01501 0.00816 -0.00036 165 4XX -0.00092 0.00019 -0.00018 -0.00034 0.00017 166 4YY 0.00052 -0.00087 0.00001 -0.00185 0.00010 167 4ZZ 0.00329 -0.00131 0.00143 -0.00130 0.00010 168 4XY 0.00170 -0.00045 0.00112 -0.00031 0.00008 169 4XZ -0.00036 0.00051 -0.00010 0.00020 -0.00002 170 4YZ 0.00028 0.00028 0.00033 0.00009 -0.00002 171 21 C 1S -0.00482 0.00089 -0.00019 0.00156 0.00009 172 2S 0.00646 -0.00154 -0.00287 -0.00785 0.00002 173 2PX 0.02041 0.00007 0.00082 -0.01693 -0.00104 174 2PY 0.00054 -0.00358 0.01085 0.00211 0.00139 175 2PZ 0.00954 0.00744 0.01141 0.00710 -0.00035 176 3S 0.00705 -0.00630 -0.00113 -0.00685 -0.00026 177 3PX -0.00081 0.00034 -0.00385 -0.00562 -0.00032 178 3PY 0.01395 0.00282 0.00624 -0.00198 0.00076 179 3PZ -0.02263 0.00888 -0.00782 0.01124 0.00016 180 4XX -0.00781 0.00181 -0.00356 0.00160 0.00042 181 4YY -0.00235 -0.00084 -0.00081 0.00132 -0.00025 182 4ZZ 0.01021 -0.00073 0.00482 -0.00256 -0.00013 183 4XY 0.00314 -0.00208 0.00166 -0.00090 -0.00020 184 4XZ -0.00191 -0.00041 -0.00026 0.00117 0.00001 185 4YZ 0.00756 -0.00060 0.00198 -0.00177 -0.00019 186 22 H 1S 0.03671 0.00040 0.01850 -0.00783 -0.00056 187 2S 0.07220 -0.00580 0.03553 -0.01814 -0.00108 188 23 H 1S -0.03261 0.00389 -0.01344 0.01039 0.00146 189 2S -0.05536 0.00999 -0.02343 0.01635 0.00177 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00073 0.00144 43 4XY -0.00004 -0.00004 0.00068 44 4XZ -0.00003 -0.00005 -0.00035 0.00116 45 4YZ 0.00010 0.00018 -0.00004 0.00004 0.00068 46 4 C 1S 0.00124 0.00076 -0.00380 0.00413 0.00212 47 2S -0.00251 -0.00225 0.00733 -0.00795 -0.00413 48 2PX 0.00170 0.00092 -0.00733 0.00843 0.00655 49 2PY 0.00921 -0.00033 0.00315 0.00588 -0.00137 50 2PZ -0.00090 -0.00928 0.00627 0.00268 0.00085 51 3S -0.00649 0.00131 0.00649 -0.00799 -0.00299 52 3PX 0.00150 -0.00198 -0.00248 0.00487 0.00233 53 3PY 0.00159 0.00107 -0.00028 0.00382 0.00048 54 3PZ -0.00086 -0.00570 0.00268 0.00310 0.00109 55 4XX -0.00058 -0.00001 -0.00034 0.00008 -0.00011 56 4YY 0.00076 -0.00023 0.00001 0.00011 0.00003 57 4ZZ -0.00007 0.00028 -0.00018 0.00018 0.00037 58 4XY 0.00035 -0.00057 0.00027 0.00003 -0.00013 59 4XZ 0.00037 -0.00008 -0.00013 0.00034 -0.00014 60 4YZ -0.00019 -0.00022 -0.00012 0.00039 0.00008 61 5 H 1S -0.00239 0.00034 -0.00108 -0.00053 0.00044 62 2S -0.00326 0.00000 -0.00039 -0.00162 -0.00015 63 6 H 1S -0.00418 0.00250 -0.00349 -0.00128 0.00187 64 2S -0.00410 0.00328 -0.00492 0.00132 0.00275 65 7 C 1S -0.00124 0.00096 0.00086 -0.00014 0.00058 66 2S 0.00282 -0.00190 -0.00139 0.00012 -0.00089 67 2PX 0.00096 -0.00180 -0.00102 0.00105 -0.00069 68 2PY -0.00725 0.00215 0.00615 0.00108 0.00369 69 2PZ 0.00077 -0.00130 -0.00030 0.00023 -0.00034 70 3S 0.00599 -0.00530 -0.00177 0.00006 -0.00194 71 3PX 0.00016 0.00045 -0.00035 -0.00038 -0.00038 72 3PY -0.00467 0.00092 0.00220 0.00102 0.00146 73 3PZ 0.00007 -0.00120 -0.00043 0.00014 -0.00046 74 4XX -0.00020 0.00017 0.00021 -0.00004 0.00011 75 4YY 0.00014 -0.00013 -0.00034 0.00020 -0.00021 76 4ZZ -0.00018 0.00012 0.00022 -0.00007 0.00018 77 4XY 0.00020 -0.00004 0.00014 -0.00016 0.00013 78 4XZ 0.00010 -0.00022 -0.00008 0.00005 -0.00005 79 4YZ 0.00008 0.00023 0.00017 -0.00009 0.00005 80 8 H 1S -0.00131 0.00023 0.00084 0.00026 0.00059 81 2S -0.00220 0.00092 0.00058 -0.00003 0.00056 82 9 C 1S 0.00110 -0.00072 0.00266 -0.00468 0.00177 83 2S -0.00312 -0.00006 -0.00572 0.00944 -0.00360 84 2PX -0.00441 -0.00087 -0.00554 0.00819 -0.00449 85 2PY 0.00806 -0.00251 -0.00403 -0.00622 -0.00264 86 2PZ -0.00084 -0.00862 -0.00617 0.00150 -0.00257 87 3S -0.00524 0.00101 -0.00602 0.01040 -0.00242 88 3PX -0.00252 0.00042 -0.00176 0.00321 -0.00253 89 3PY 0.00212 0.00007 -0.00159 -0.00354 -0.00081 90 3PZ -0.00104 -0.00283 -0.00280 0.00111 -0.00016 91 4XX -0.00024 -0.00036 0.00027 -0.00045 -0.00017 92 4YY 0.00088 -0.00036 -0.00017 -0.00016 -0.00006 93 4ZZ -0.00038 0.00067 0.00027 0.00015 0.00048 94 4XY -0.00030 0.00016 0.00018 -0.00025 0.00008 95 4XZ -0.00016 0.00004 -0.00038 0.00046 -0.00004 96 4YZ -0.00026 0.00036 0.00013 0.00011 0.00002 97 10 H 1S -0.00317 0.00628 0.00255 0.00376 0.00160 98 2S -0.00284 0.00663 0.00326 0.00044 0.00314 99 11 H 1S 0.01706 -0.00935 -0.00076 -0.00008 0.00108 100 2S 0.01612 -0.00794 -0.00068 -0.00028 0.00071 101 12 H 1S 0.00021 0.00029 -0.00010 -0.00003 0.00014 102 2S 0.00092 -0.00033 -0.00029 -0.00005 0.00013 103 13 C 1S 0.00162 -0.00584 0.00023 0.00065 -0.00324 104 2S -0.00335 0.01041 -0.00057 -0.00120 0.00626 105 2PX -0.00026 0.00164 0.00121 0.01120 0.00072 106 2PY 0.00794 -0.00795 -0.00036 0.00055 0.00528 107 2PZ 0.00261 -0.00376 0.00090 0.00121 -0.00933 108 3S -0.00625 0.01306 -0.00059 -0.00184 0.00695 109 3PX -0.00001 0.00068 0.00089 0.00531 0.00035 110 3PY 0.00293 -0.00417 0.00010 0.00032 0.00230 111 3PZ 0.00193 -0.00290 0.00003 0.00061 -0.00509 112 4XX -0.00025 0.00015 0.00008 -0.00008 -0.00047 113 4YY 0.00082 -0.00048 -0.00006 -0.00002 0.00017 114 4ZZ -0.00042 0.00005 -0.00004 0.00012 -0.00003 115 4XY -0.00004 -0.00003 -0.00004 -0.00040 -0.00003 116 4XZ -0.00002 0.00016 -0.00033 0.00084 -0.00003 117 4YZ 0.00041 -0.00022 -0.00004 0.00002 0.00026 118 14 H 1S -0.00268 0.00338 0.00026 -0.00696 -0.00211 119 2S -0.00177 -0.00003 0.00177 -0.00636 -0.00316 120 15 H 1S -0.00285 0.00511 0.00019 0.00623 -0.00201 121 2S -0.00229 0.00172 -0.00050 0.00676 -0.00311 122 16 C 1S -0.00136 0.00006 0.00011 0.00029 -0.00116 123 2S 0.00286 -0.00053 -0.00034 -0.00067 0.00208 124 2PX 0.00007 0.00065 0.00006 -0.00101 -0.00003 125 2PY -0.00709 0.00337 0.00060 -0.00031 -0.00762 126 2PZ -0.00089 -0.00030 0.00023 0.00133 -0.00135 127 3S 0.00531 -0.00075 -0.00012 -0.00147 0.00257 128 3PX 0.00016 0.00007 -0.00001 -0.00016 -0.00003 129 3PY -0.00516 0.00311 0.00032 -0.00067 -0.00327 130 3PZ -0.00009 -0.00063 0.00009 0.00072 -0.00068 131 4XX -0.00016 -0.00003 0.00002 0.00008 -0.00027 132 4YY 0.00004 0.00026 -0.00004 -0.00006 0.00032 133 4ZZ -0.00008 -0.00005 0.00000 -0.00001 -0.00020 134 4XY 0.00003 -0.00001 -0.00006 -0.00038 -0.00002 135 4XZ -0.00001 0.00010 -0.00001 -0.00012 -0.00002 136 4YZ -0.00016 0.00013 -0.00002 0.00000 0.00022 137 17 H 1S -0.00108 0.00021 0.00004 0.00143 -0.00106 138 2S -0.00164 0.00010 -0.00016 0.00275 -0.00104 139 18 H 1S -0.00104 0.00095 0.00011 -0.00101 -0.00122 140 2S -0.00192 0.00083 0.00012 -0.00109 -0.00120 141 19 O 1S -0.00004 0.00024 -0.00008 0.00037 0.00030 142 2S 0.00011 -0.00052 0.00045 -0.00080 -0.00033 143 2PX -0.00230 -0.00259 0.00318 -0.00269 0.00129 144 2PY 0.00009 0.00015 -0.00002 -0.00018 0.00070 145 2PZ -0.00015 0.00050 0.00149 -0.00089 0.00040 146 3S 0.00111 -0.00067 0.00097 -0.00331 -0.00233 147 3PX -0.00150 -0.00103 0.00273 -0.00254 0.00051 148 3PY -0.00008 -0.00012 0.00018 -0.00006 0.00032 149 3PZ 0.00007 0.00027 0.00146 -0.00085 0.00070 150 4XX -0.00024 -0.00014 -0.00015 0.00037 0.00002 151 4YY 0.00010 -0.00004 0.00001 0.00003 0.00012 152 4ZZ -0.00006 0.00017 0.00011 0.00005 0.00017 153 4XY 0.00008 -0.00017 -0.00001 -0.00018 -0.00004 154 4XZ 0.00002 -0.00011 -0.00003 -0.00012 0.00001 155 4YZ -0.00012 0.00004 0.00010 0.00003 0.00004 156 20 O 1S 0.00003 -0.00029 -0.00005 0.00007 0.00002 157 2S -0.00033 0.00055 0.00022 0.00014 0.00000 158 2PX -0.00164 0.00261 0.00162 -0.00053 0.00111 159 2PY 0.00187 -0.00145 -0.00190 -0.00071 -0.00077 160 2PZ 0.00108 0.00098 -0.00033 -0.00077 0.00003 161 3S 0.00028 0.00222 -0.00046 -0.00081 -0.00043 162 3PX -0.00123 0.00236 0.00107 -0.00051 0.00076 163 3PY 0.00164 -0.00124 -0.00159 -0.00035 -0.00062 164 3PZ 0.00077 0.00068 -0.00020 -0.00049 0.00014 165 4XX -0.00009 -0.00007 0.00007 0.00004 0.00006 166 4YY -0.00008 -0.00001 0.00008 0.00009 0.00005 167 4ZZ -0.00009 -0.00006 -0.00003 0.00010 0.00002 168 4XY -0.00013 -0.00004 0.00004 0.00008 0.00002 169 4XZ 0.00001 0.00002 -0.00001 0.00001 0.00000 170 4YZ 0.00007 -0.00006 -0.00004 -0.00003 -0.00004 171 21 C 1S 0.00026 -0.00019 -0.00015 -0.00021 -0.00023 172 2S -0.00071 0.00059 0.00053 0.00085 0.00051 173 2PX -0.00003 0.00125 0.00041 0.00087 0.00017 174 2PY -0.00053 -0.00094 0.00063 -0.00055 -0.00003 175 2PZ 0.00085 -0.00045 -0.00033 -0.00018 -0.00028 176 3S -0.00116 0.00103 0.00070 0.00142 0.00060 177 3PX -0.00013 0.00070 0.00059 0.00001 0.00027 178 3PY 0.00020 -0.00087 0.00011 -0.00047 -0.00008 179 3PZ 0.00052 0.00008 0.00024 -0.00048 0.00010 180 4XX -0.00008 -0.00008 0.00011 -0.00021 0.00009 181 4YY 0.00011 0.00007 -0.00010 0.00005 -0.00007 182 4ZZ 0.00001 -0.00006 -0.00008 0.00011 -0.00002 183 4XY -0.00004 0.00009 -0.00003 0.00011 -0.00001 184 4XZ -0.00005 -0.00002 -0.00002 0.00002 0.00000 185 4YZ 0.00009 0.00006 -0.00013 0.00003 -0.00003 186 22 H 1S 0.00024 -0.00021 -0.00027 0.00046 -0.00020 187 2S 0.00048 -0.00082 -0.00098 0.00052 -0.00064 188 23 H 1S -0.00049 -0.00037 0.00043 -0.00077 0.00034 189 2S -0.00019 -0.00024 0.00079 -0.00167 0.00041 46 47 48 49 50 46 4 C 1S 2.05399 47 2S -0.06274 0.32469 48 2PX -0.00266 -0.00112 0.38944 49 2PY -0.00303 0.00582 -0.00526 0.42584 50 2PZ 0.00125 0.00232 -0.02647 0.00358 0.35073 51 3S -0.17163 0.26593 0.00433 -0.02339 -0.00598 52 3PX 0.00291 0.00557 0.15541 0.00884 0.04144 53 3PY 0.00439 -0.02373 0.01484 0.13742 -0.00296 54 3PZ -0.00086 -0.00242 0.04229 -0.00239 0.21445 55 4XX -0.01737 -0.00269 -0.00046 -0.01452 -0.00068 56 4YY -0.01751 -0.00161 0.00371 0.01152 -0.00164 57 4ZZ -0.01249 -0.01264 0.00009 -0.00391 0.00081 58 4XY 0.00233 -0.00445 -0.01120 0.00342 0.01229 59 4XZ 0.00372 -0.00758 -0.00067 0.00847 -0.00070 60 4YZ -0.00113 0.00230 0.01235 -0.00178 0.00676 61 5 H 1S 0.01310 -0.02680 -0.01741 -0.04208 0.00916 62 2S 0.01608 -0.02719 -0.04659 -0.07988 0.02215 63 6 H 1S -0.06201 0.11618 0.19311 -0.14939 -0.09748 64 2S -0.01602 0.03021 0.17512 -0.12964 -0.08743 65 7 C 1S -0.00168 0.00294 -0.01059 0.00237 -0.01214 66 2S 0.00267 -0.00444 0.02341 -0.00465 0.03134 67 2PX 0.00576 -0.01037 0.03006 -0.01241 0.03324 68 2PY -0.00357 0.00849 -0.00865 -0.00674 0.02061 69 2PZ 0.00137 -0.00048 0.01259 -0.00453 0.02027 70 3S 0.00682 -0.01184 0.04292 -0.01454 0.05523 71 3PX 0.00140 -0.00554 0.00596 -0.00609 -0.00386 72 3PY -0.00273 0.00758 0.00095 -0.00160 0.02972 73 3PZ 0.00395 -0.00339 0.00372 -0.01616 0.01276 74 4XX 0.00021 -0.00060 -0.00207 -0.00186 -0.00286 75 4YY -0.00014 0.00045 0.00134 0.00159 0.00180 76 4ZZ -0.00015 0.00029 -0.00020 -0.00044 0.00042 77 4XY -0.00003 0.00053 0.00069 0.00003 0.00188 78 4XZ 0.00044 -0.00051 0.00218 -0.00080 0.00282 79 4YZ -0.00028 0.00055 -0.00079 0.00062 -0.00014 80 8 H 1S -0.00016 0.00007 -0.00104 -0.00174 0.00277 81 2S 0.00076 -0.00152 -0.01463 -0.00842 -0.02330 82 9 C 1S -0.00392 0.00657 -0.01416 -0.00338 -0.00130 83 2S 0.00751 -0.01603 0.03444 0.00884 0.00307 84 2PX 0.00801 -0.02325 0.02212 0.00400 -0.01171 85 2PY -0.00324 0.00752 -0.01292 -0.00277 0.00086 86 2PZ 0.00350 -0.00504 0.01519 0.00366 -0.01803 87 3S 0.01321 -0.02471 0.07866 0.00590 0.03273 88 3PX 0.00762 -0.00710 -0.00376 -0.00155 -0.01715 89 3PY -0.00249 0.00772 -0.02094 -0.00353 -0.01166 90 3PZ 0.00184 -0.00857 0.02976 -0.01151 -0.00690 91 4XX -0.00216 0.00451 -0.01137 -0.00446 -0.00005 92 4YY 0.00031 -0.00124 0.00408 0.00166 0.00115 93 4ZZ 0.00044 -0.00170 0.00468 0.00074 0.00096 94 4XY -0.00042 0.00099 -0.00144 -0.00104 0.00159 95 4XZ 0.00116 -0.00240 0.00351 0.00099 0.00030 96 4YZ 0.00004 0.00011 -0.00003 -0.00097 0.00226 97 10 H 1S 0.00207 -0.00664 0.01538 0.00152 0.01475 98 2S 0.00134 -0.00536 0.01006 -0.00862 -0.00282 99 11 H 1S 0.00890 -0.01774 0.01759 0.03275 -0.01020 100 2S 0.00911 -0.01736 0.02912 0.05998 -0.01689 101 12 H 1S -0.00794 0.01690 -0.00172 0.02937 0.00057 102 2S -0.01070 0.02254 -0.01004 0.05364 0.00616 103 13 C 1S -0.00286 0.00491 -0.00394 -0.00194 0.01042 104 2S 0.00451 -0.01372 0.01096 0.00488 -0.02665 105 2PX 0.00719 -0.01974 0.01276 0.00917 -0.01297 106 2PY -0.00107 0.00356 -0.00155 0.00198 0.00268 107 2PZ -0.00927 0.02515 -0.03431 -0.00677 0.01257 108 3S 0.01127 -0.01691 0.00807 -0.00016 -0.06511 109 3PX 0.00673 -0.00961 0.00504 0.01306 0.00290 110 3PY -0.00114 0.00664 -0.00257 0.00009 0.02277 111 3PZ -0.00894 0.01631 -0.03118 0.00306 0.01015 112 4XX -0.00105 0.00171 -0.00107 -0.00097 0.00208 113 4YY 0.00023 -0.00101 0.00129 0.00139 -0.00355 114 4ZZ -0.00040 0.00032 -0.00213 -0.00212 0.00211 115 4XY -0.00024 0.00067 -0.00010 0.00030 0.00027 116 4XZ 0.00167 -0.00388 0.00559 0.00301 -0.00749 117 4YZ 0.00024 -0.00091 0.00289 0.00141 0.00075 118 14 H 1S -0.00778 0.01910 -0.02452 -0.01325 0.01590 119 2S -0.01010 0.02765 -0.03613 -0.01877 0.05425 120 15 H 1S 0.00361 -0.00996 0.00479 0.00458 -0.02002 121 2S 0.00392 -0.00964 0.01946 -0.00110 -0.00759 122 16 C 1S -0.00191 0.00372 0.00216 0.00181 0.01473 123 2S 0.00368 -0.00597 -0.00780 -0.00423 -0.03305 124 2PX 0.00113 -0.00319 -0.00813 -0.00456 -0.02088 125 2PY -0.00363 0.00781 -0.01989 -0.00818 -0.00039 126 2PZ -0.00519 0.00797 0.01741 0.01305 0.05454 127 3S 0.00679 -0.01569 -0.01125 -0.01141 -0.07430 128 3PX -0.00107 -0.00030 0.00198 0.00526 -0.00606 129 3PY -0.00238 0.00678 -0.02261 -0.00458 -0.01043 130 3PZ -0.00344 0.00583 0.00896 0.01291 0.03048 131 4XX -0.00032 0.00050 0.00081 0.00002 0.00314 132 4YY -0.00019 0.00030 -0.00059 0.00139 -0.00208 133 4ZZ 0.00044 -0.00070 -0.00032 -0.00223 -0.00034 134 4XY 0.00002 0.00021 -0.00096 -0.00104 -0.00102 135 4XZ -0.00005 0.00021 -0.00115 0.00043 -0.00305 136 4YZ 0.00021 -0.00089 0.00135 -0.00028 0.00108 137 17 H 1S -0.00036 0.00001 0.00870 0.00134 0.02059 138 2S 0.00013 -0.00264 0.02490 0.00356 0.03953 139 18 H 1S -0.00052 0.00081 -0.00547 -0.00258 -0.00345 140 2S -0.00083 0.00162 0.00292 -0.00739 0.01825 141 19 O 1S 0.00129 -0.00334 0.00786 0.00278 0.00033 142 2S -0.00361 0.00747 -0.01419 -0.00733 0.00296 143 2PX -0.01063 0.02737 -0.04397 -0.01897 0.01279 144 2PY 0.00086 0.00524 -0.00445 0.00059 -0.00379 145 2PZ -0.00099 -0.00132 0.00185 -0.00260 0.01763 146 3S -0.00374 0.01798 -0.06140 -0.01306 -0.01752 147 3PX -0.00721 0.02157 -0.04381 -0.01195 0.00240 148 3PY 0.00040 0.00458 -0.00854 -0.00104 -0.00456 149 3PZ -0.00208 0.00061 0.00325 -0.00273 0.01950 150 4XX 0.00008 -0.00081 0.00286 0.00050 0.00080 151 4YY -0.00032 -0.00013 0.00122 -0.00003 0.00110 152 4ZZ -0.00026 -0.00067 0.00185 -0.00051 0.00169 153 4XY -0.00039 0.00135 -0.00209 -0.00059 0.00030 154 4XZ -0.00007 -0.00009 0.00035 0.00002 0.00010 155 4YZ -0.00005 -0.00011 0.00024 -0.00034 0.00089 156 20 O 1S -0.00024 0.00111 0.00127 0.00023 0.00414 157 2S 0.00092 -0.00320 -0.00126 -0.00143 -0.00615 158 2PX -0.00243 0.00346 -0.02313 -0.00063 -0.02629 159 2PY 0.00231 -0.00158 0.00439 -0.00069 -0.00108 160 2PZ -0.00027 -0.00156 -0.00190 0.00059 -0.00258 161 3S 0.00043 -0.00555 -0.01050 0.00049 -0.03722 162 3PX -0.00239 0.00261 -0.01937 0.00228 -0.02821 163 3PY 0.00202 -0.00219 0.00639 0.00075 0.00018 164 3PZ -0.00035 -0.00074 0.00025 0.00096 0.00060 165 4XX -0.00004 0.00019 0.00069 -0.00019 0.00232 166 4YY 0.00003 -0.00001 0.00040 -0.00011 0.00139 167 4ZZ 0.00027 -0.00046 0.00072 -0.00047 0.00078 168 4XY 0.00008 -0.00010 0.00067 -0.00020 0.00129 169 4XZ 0.00003 -0.00007 0.00037 0.00004 0.00026 170 4YZ -0.00002 0.00016 -0.00014 0.00023 -0.00022 171 21 C 1S -0.00033 0.00022 -0.00127 -0.00138 -0.00008 172 2S 0.00094 -0.00182 0.00458 0.00076 0.00212 173 2PX 0.00176 -0.00336 0.00675 0.00272 0.00193 174 2PY -0.00325 0.00535 -0.00857 -0.00410 0.00691 175 2PZ 0.00007 0.00034 -0.00475 -0.00064 -0.00843 176 3S 0.00114 -0.00173 0.00627 0.01145 -0.00355 177 3PX -0.00079 0.00128 -0.00098 0.00584 0.00095 178 3PY -0.00158 0.00366 -0.00613 -0.00228 0.00327 179 3PZ -0.00090 0.00153 -0.00805 -0.00166 -0.00582 180 4XX -0.00051 0.00112 -0.00221 -0.00111 -0.00006 181 4YY 0.00036 -0.00095 0.00174 0.00033 0.00072 182 4ZZ 0.00017 -0.00024 0.00072 0.00013 -0.00054 183 4XY 0.00013 -0.00066 0.00062 0.00043 -0.00103 184 4XZ 0.00008 -0.00028 0.00060 -0.00024 0.00059 185 4YZ 0.00028 -0.00035 0.00029 0.00044 -0.00131 186 22 H 1S 0.00087 -0.00076 0.00176 0.00108 -0.00306 187 2S 0.00145 -0.00189 0.00649 -0.00011 0.00017 188 23 H 1S -0.00206 0.00422 -0.00883 -0.00333 -0.00039 189 2S -0.00382 0.00747 -0.01736 -0.00406 -0.00176 51 52 53 54 55 51 3S 0.27551 52 3PX -0.01156 0.07832 53 3PY -0.01846 0.00832 0.05822 54 3PZ 0.00072 0.04664 -0.00033 0.14298 55 4XX -0.00044 -0.00008 -0.00361 -0.00014 0.00099 56 4YY -0.00254 0.00138 0.00281 -0.00047 -0.00040 57 4ZZ -0.00856 -0.00048 0.00002 0.00036 0.00026 58 4XY -0.00632 -0.00185 0.00037 0.00564 -0.00007 59 4XZ -0.00738 -0.00002 0.00265 -0.00025 -0.00024 60 4YZ 0.00222 0.00613 -0.00023 0.00633 0.00013 61 5 H 1S -0.04529 -0.00279 -0.02015 0.00132 0.00136 62 2S -0.04360 -0.01104 -0.03482 0.00406 0.00287 63 6 H 1S 0.11509 0.06152 -0.04592 -0.03080 0.00471 64 2S 0.04511 0.05296 -0.02970 -0.02556 0.00480 65 7 C 1S 0.00539 -0.00568 0.00374 -0.01052 -0.00013 66 2S -0.00632 0.01242 -0.00581 0.02568 0.00010 67 2PX -0.04539 0.03231 -0.01740 0.02687 0.00109 68 2PY 0.00589 0.00065 -0.00084 0.01612 0.00105 69 2PZ -0.01964 0.01502 -0.00315 0.01502 -0.00026 70 3S -0.02638 0.02536 -0.02311 0.04374 0.00001 71 3PX -0.00509 0.00169 -0.00529 0.00085 0.00043 72 3PY 0.00605 0.00843 0.00402 0.02020 0.00103 73 3PZ -0.01419 0.00784 -0.00979 0.00859 0.00051 74 4XX 0.00019 -0.00234 0.00010 -0.00128 0.00000 75 4YY 0.00041 0.00179 0.00105 0.00096 0.00002 76 4ZZ 0.00043 -0.00010 -0.00091 -0.00024 0.00001 77 4XY 0.00082 0.00030 -0.00037 0.00141 -0.00020 78 4XZ -0.00418 0.00265 -0.00156 0.00184 0.00004 79 4YZ 0.00111 -0.00044 0.00019 -0.00045 -0.00019 80 8 H 1S 0.00703 -0.00302 -0.00240 0.00219 0.00078 81 2S 0.00376 -0.01070 -0.00493 -0.01816 0.00116 82 9 C 1S 0.01390 -0.01498 -0.00639 -0.00338 -0.00162 83 2S -0.02868 0.03186 0.01123 0.00870 0.00330 84 2PX -0.01713 0.01618 0.02648 0.00480 0.00826 85 2PY 0.01149 -0.00895 -0.00558 -0.00851 -0.00204 86 2PZ -0.02251 0.01669 0.00822 -0.00700 0.00487 87 3S -0.01083 0.04874 0.02559 0.03564 0.00348 88 3PX 0.00032 -0.00234 0.00314 -0.00617 0.00265 89 3PY 0.01413 -0.01139 0.00000 -0.01436 -0.00071 90 3PZ -0.00387 0.01214 0.00338 0.00278 0.00228 91 4XX -0.00039 -0.00262 -0.00208 -0.00248 0.00022 92 4YY -0.00059 0.00100 -0.00002 0.00139 -0.00022 93 4ZZ 0.00211 0.00034 0.00072 0.00166 -0.00017 94 4XY 0.00185 -0.00106 -0.00145 0.00085 -0.00016 95 4XZ -0.00328 0.00253 0.00303 0.00046 0.00045 96 4YZ -0.00043 0.00067 -0.00007 0.00134 -0.00002 97 10 H 1S 0.00526 0.00453 0.00153 0.01347 -0.00133 98 2S 0.01677 -0.00796 -0.00318 0.00183 -0.00192 99 11 H 1S -0.06392 0.01713 -0.00175 -0.00985 -0.00300 100 2S -0.05682 0.01818 0.00305 -0.01093 -0.00465 101 12 H 1S 0.05753 -0.00349 0.03075 0.00152 -0.00071 102 2S 0.05641 -0.00412 0.03882 0.00255 -0.00118 103 13 C 1S 0.00839 -0.00318 -0.00113 0.01127 -0.00015 104 2S -0.00539 -0.00001 0.00898 -0.02178 -0.00052 105 2PX -0.02893 0.01281 0.02071 -0.01342 -0.00066 106 2PY -0.00562 0.00754 0.00153 0.00294 -0.00058 107 2PZ 0.00290 -0.00237 -0.03505 0.01455 0.00024 108 3S 0.01165 -0.01143 0.01491 -0.04493 -0.00042 109 3PX -0.01327 0.00630 0.01216 -0.00041 -0.00070 110 3PY 0.01025 0.00392 0.00265 0.01611 -0.00007 111 3PZ -0.00815 -0.00007 -0.01372 0.00451 0.00068 112 4XX 0.00165 -0.00022 -0.00175 0.00164 0.00003 113 4YY -0.00237 0.00038 -0.00018 -0.00209 -0.00017 114 4ZZ 0.00058 -0.00050 0.00081 0.00075 0.00029 115 4XY 0.00115 -0.00051 -0.00075 0.00043 0.00002 116 4XZ -0.00419 0.00208 0.00245 -0.00392 0.00008 117 4YZ 0.00018 0.00085 0.00186 0.00097 -0.00009 118 14 H 1S 0.02228 -0.01307 -0.02351 0.01038 0.00038 119 2S 0.03300 -0.01583 -0.02963 0.03484 -0.00001 120 15 H 1S -0.01807 0.00667 0.00324 -0.01408 0.00021 121 2S -0.01877 0.01466 0.00113 -0.00158 0.00100 122 16 C 1S 0.00367 0.00351 0.00167 0.01063 0.00014 123 2S -0.01587 -0.00533 -0.00777 -0.02544 -0.00021 124 2PX -0.00202 -0.01182 -0.01018 -0.01574 -0.00002 125 2PY 0.01740 -0.01509 -0.00490 -0.00274 0.00142 126 2PZ 0.05674 0.00183 0.02801 0.05488 0.00026 127 3S -0.03267 -0.01322 -0.01649 -0.05266 -0.00091 128 3PX -0.00128 -0.00143 -0.00203 -0.00448 -0.00014 129 3PY 0.01654 -0.01529 -0.00002 -0.00960 0.00101 130 3PZ 0.02780 0.00122 0.01597 0.03003 -0.00012 131 4XX 0.00228 0.00014 0.00076 0.00281 0.00005 132 4YY 0.00139 -0.00039 0.00137 -0.00155 -0.00005 133 4ZZ -0.00255 0.00010 -0.00190 -0.00051 0.00007 134 4XY 0.00070 -0.00108 -0.00107 -0.00064 0.00003 135 4XZ -0.00021 -0.00075 -0.00030 -0.00214 0.00001 136 4YZ 0.00021 0.00007 0.00099 0.00108 0.00003 137 17 H 1S 0.01201 0.00478 0.01096 0.01843 0.00037 138 2S 0.00982 0.01520 0.01482 0.03149 0.00050 139 18 H 1S 0.01513 -0.01064 -0.00083 0.00122 0.00036 140 2S 0.01419 -0.00283 -0.00167 0.01613 0.00065 141 19 O 1S -0.00221 0.00310 0.00642 0.00143 0.00023 142 2S -0.00157 -0.00164 -0.01457 -0.00137 -0.00044 143 2PX 0.04393 -0.02979 -0.03404 0.00727 -0.00349 144 2PY -0.05515 0.02879 0.00124 -0.01493 -0.00017 145 2PZ 0.07130 -0.03277 -0.01418 0.02851 -0.00069 146 3S 0.01686 -0.02939 -0.02592 -0.02044 -0.00067 147 3PX 0.03509 -0.02876 -0.02476 -0.00027 -0.00246 148 3PY -0.03691 0.01709 -0.00124 -0.01218 -0.00014 149 3PZ 0.05325 -0.02253 -0.01261 0.02451 -0.00115 150 4XX -0.00013 0.00134 0.00019 0.00130 0.00011 151 4YY -0.00358 0.00235 0.00061 0.00019 0.00000 152 4ZZ -0.00017 0.00067 0.00030 0.00134 -0.00002 153 4XY 0.00090 -0.00078 -0.00127 -0.00025 -0.00017 154 4XZ 0.00119 -0.00051 0.00004 0.00044 0.00005 155 4YZ 0.00220 -0.00090 -0.00051 0.00126 0.00003 156 20 O 1S -0.00455 0.00268 -0.00246 0.00258 -0.00007 157 2S 0.01072 -0.00584 0.00627 -0.00283 0.00028 158 2PX 0.03244 -0.02424 0.01113 -0.02079 -0.00028 159 2PY -0.03311 0.02396 -0.00974 -0.01206 -0.00006 160 2PZ 0.01262 0.00024 -0.00280 -0.00824 -0.00002 161 3S 0.01971 -0.01758 0.00825 -0.02366 -0.00008 162 3PX 0.02416 -0.01993 0.00929 -0.02119 -0.00026 163 3PY -0.02708 0.01927 -0.00640 -0.00769 -0.00001 164 3PZ 0.01214 0.00025 -0.00105 -0.00433 -0.00004 165 4XX 0.00040 0.00060 -0.00036 0.00162 0.00001 166 4YY 0.00063 -0.00033 0.00046 0.00147 0.00002 167 4ZZ -0.00149 0.00097 -0.00022 0.00038 0.00009 168 4XY -0.00155 0.00125 -0.00061 0.00090 0.00006 169 4XZ -0.00052 0.00052 -0.00009 0.00007 0.00000 170 4YZ -0.00026 -0.00015 0.00008 -0.00003 -0.00004 171 21 C 1S 0.00294 -0.00201 -0.00102 -0.00008 -0.00012 172 2S -0.00679 0.00405 0.00317 0.00239 0.00039 173 2PX -0.01867 0.00882 0.00791 0.00163 0.00061 174 2PY 0.02007 -0.01209 -0.00373 0.00665 -0.00041 175 2PZ -0.00643 -0.00182 0.00068 -0.00950 -0.00046 176 3S -0.00698 0.00410 0.00691 -0.00106 0.00019 177 3PX -0.00146 0.00038 0.00359 0.00087 -0.00003 178 3PY -0.00220 0.00048 -0.00362 -0.00038 -0.00019 179 3PZ 0.00814 -0.00785 -0.00246 -0.00579 -0.00064 180 4XX 0.00401 -0.00227 -0.00133 -0.00007 -0.00015 181 4YY 0.00021 0.00061 0.00003 0.00091 0.00010 182 4ZZ -0.00434 0.00182 0.00098 -0.00083 0.00005 183 4XY 0.00108 -0.00060 0.00137 -0.00044 0.00007 184 4XZ 0.00090 -0.00006 -0.00039 0.00059 0.00003 185 4YZ -0.00368 0.00207 0.00065 -0.00190 0.00008 186 22 H 1S -0.01791 0.00645 0.00456 -0.00458 0.00015 187 2S -0.03063 0.01431 0.00635 -0.00251 0.00070 188 23 H 1S 0.01976 -0.01024 -0.00642 0.00017 -0.00056 189 2S 0.03091 -0.01777 -0.00905 -0.00133 -0.00104 56 57 58 59 60 56 4YY 0.00088 57 4ZZ 0.00001 0.00081 58 4XY 0.00004 0.00014 0.00146 59 4XZ 0.00032 0.00007 0.00026 0.00054 60 4YZ -0.00001 -0.00017 -0.00040 -0.00005 0.00087 61 5 H 1S 0.00145 0.00116 0.00832 -0.00015 -0.00416 62 2S -0.00152 0.00184 0.00860 -0.00061 -0.00421 63 6 H 1S -0.00243 -0.00321 -0.01271 -0.00626 0.00649 64 2S -0.00209 -0.00026 -0.01187 -0.00422 0.00597 65 7 C 1S -0.00005 -0.00009 -0.00035 -0.00029 -0.00006 66 2S 0.00029 0.00029 0.00105 0.00037 0.00002 67 2PX -0.00027 -0.00005 0.00055 0.00065 -0.00012 68 2PY -0.00149 0.00034 0.00112 -0.00099 0.00099 69 2PZ 0.00030 -0.00003 0.00045 -0.00002 -0.00067 70 3S 0.00145 -0.00047 0.00361 0.00168 0.00118 71 3PX -0.00008 0.00006 -0.00050 0.00015 -0.00057 72 3PY -0.00143 0.00020 0.00084 -0.00073 0.00109 73 3PZ -0.00016 0.00003 0.00131 0.00020 -0.00013 74 4XX 0.00009 -0.00002 -0.00042 -0.00009 0.00000 75 4YY -0.00004 -0.00003 0.00016 0.00008 0.00003 76 4ZZ -0.00008 0.00005 0.00020 -0.00003 0.00006 77 4XY 0.00006 0.00007 0.00012 -0.00001 -0.00014 78 4XZ -0.00002 0.00000 0.00013 0.00004 0.00002 79 4YZ 0.00004 0.00006 0.00005 0.00000 -0.00017 80 8 H 1S -0.00054 0.00009 0.00067 -0.00002 0.00092 81 2S -0.00083 0.00017 0.00035 -0.00014 0.00034 82 9 C 1S 0.00022 -0.00023 0.00002 -0.00049 -0.00119 83 2S -0.00083 -0.00033 -0.00018 0.00157 0.00256 84 2PX -0.00306 -0.00303 0.00041 0.00165 0.00365 85 2PY 0.00071 0.00006 0.00017 -0.00004 -0.00251 86 2PZ -0.00058 -0.00230 -0.00035 -0.00001 0.00257 87 3S -0.00180 0.00058 -0.00105 0.00107 0.00412 88 3PX -0.00114 -0.00098 -0.00004 0.00105 0.00065 89 3PY -0.00036 0.00040 -0.00008 -0.00060 -0.00207 90 3PZ -0.00045 -0.00031 -0.00123 -0.00041 0.00165 91 4XX -0.00023 -0.00019 0.00025 -0.00019 -0.00020 92 4YY 0.00029 -0.00004 0.00007 0.00014 0.00000 93 4ZZ 0.00000 0.00031 -0.00019 -0.00013 0.00004 94 4XY -0.00010 0.00009 -0.00012 -0.00011 -0.00010 95 4XZ -0.00019 -0.00008 -0.00001 -0.00002 0.00023 96 4YZ -0.00011 0.00006 -0.00002 0.00000 0.00003 97 10 H 1S -0.00024 0.00179 -0.00041 0.00013 0.00001 98 2S -0.00024 0.00247 -0.00143 -0.00097 -0.00124 99 11 H 1S 0.00669 -0.00057 0.00499 0.00188 -0.00258 100 2S 0.00698 -0.00099 0.00307 0.00313 -0.00153 101 12 H 1S -0.00103 -0.00037 0.00167 0.00023 -0.00093 102 2S -0.00095 -0.00067 0.00210 0.00028 -0.00125 103 13 C 1S 0.00034 -0.00141 0.00071 0.00061 0.00069 104 2S -0.00114 0.00253 -0.00161 -0.00154 -0.00117 105 2PX -0.00128 0.00289 -0.00094 -0.00039 -0.00093 106 2PY 0.00073 -0.00080 0.00169 0.00115 0.00115 107 2PZ 0.00250 -0.00639 0.00387 0.00691 0.00302 108 3S -0.00226 0.00336 -0.00309 -0.00193 -0.00231 109 3PX -0.00046 0.00130 0.00006 0.00002 -0.00043 110 3PY -0.00015 -0.00044 0.00167 0.00031 0.00077 111 3PZ 0.00108 -0.00365 0.00265 0.00331 0.00139 112 4XX 0.00004 -0.00023 0.00010 0.00020 0.00014 113 4YY 0.00028 -0.00002 0.00003 0.00016 -0.00007 114 4ZZ -0.00026 0.00012 0.00002 -0.00030 -0.00009 115 4XY 0.00004 -0.00010 0.00004 0.00002 0.00007 116 4XZ 0.00005 0.00009 -0.00032 0.00017 0.00006 117 4YZ 0.00014 0.00014 -0.00002 -0.00015 -0.00013 118 14 H 1S 0.00035 -0.00225 0.00134 0.00097 0.00062 119 2S 0.00021 -0.00237 0.00304 0.00083 0.00079 120 15 H 1S -0.00052 0.00024 -0.00058 0.00149 0.00026 121 2S -0.00034 -0.00046 -0.00055 0.00172 0.00157 122 16 C 1S -0.00015 -0.00040 0.00001 -0.00006 0.00026 123 2S 0.00033 0.00070 0.00031 0.00022 -0.00086 124 2PX -0.00053 0.00075 0.00049 -0.00027 -0.00047 125 2PY -0.00132 -0.00016 -0.00034 -0.00073 -0.00114 126 2PZ 0.00036 -0.00095 -0.00106 -0.00001 0.00028 127 3S 0.00145 0.00117 0.00030 0.00059 -0.00251 128 3PX -0.00009 0.00018 0.00010 0.00004 0.00025 129 3PY -0.00154 0.00024 -0.00036 -0.00089 -0.00138 130 3PZ 0.00037 -0.00058 -0.00103 -0.00013 0.00017 131 4XX 0.00002 -0.00007 -0.00004 -0.00001 0.00006 132 4YY -0.00007 0.00004 0.00005 -0.00002 -0.00013 133 4ZZ 0.00001 -0.00001 -0.00007 0.00001 0.00007 134 4XY 0.00001 -0.00004 0.00002 -0.00001 -0.00001 135 4XZ -0.00010 0.00006 0.00020 0.00000 -0.00029 136 4YZ -0.00006 0.00016 -0.00025 -0.00021 -0.00003 137 17 H 1S 0.00027 -0.00022 -0.00120 -0.00016 0.00044 138 2S 0.00025 -0.00027 -0.00191 -0.00022 0.00219 139 18 H 1S -0.00043 0.00040 0.00003 -0.00044 -0.00102 140 2S -0.00072 0.00031 0.00055 -0.00062 -0.00046 141 19 O 1S 0.00011 0.00011 -0.00015 0.00008 0.00035 142 2S -0.00010 0.00019 0.00030 -0.00025 -0.00056 143 2PX 0.00128 0.00175 0.00039 -0.00157 -0.00235 144 2PY 0.00049 0.00080 0.00003 0.00030 0.00055 145 2PZ 0.00062 0.00126 0.00039 -0.00023 -0.00099 146 3S -0.00047 -0.00071 0.00105 0.00000 -0.00266 147 3PX 0.00078 0.00100 0.00048 -0.00090 -0.00222 148 3PY 0.00037 0.00044 0.00009 0.00023 0.00028 149 3PZ 0.00068 0.00118 0.00040 -0.00033 -0.00080 150 4XX 0.00001 0.00002 -0.00005 0.00001 0.00018 151 4YY 0.00004 0.00006 0.00002 0.00000 0.00009 152 4ZZ -0.00003 0.00008 -0.00001 -0.00005 0.00003 153 4XY 0.00007 0.00007 0.00002 -0.00004 -0.00012 154 4XZ 0.00000 -0.00003 0.00001 -0.00001 0.00002 155 4YZ -0.00001 0.00005 0.00001 -0.00001 0.00001 156 20 O 1S -0.00007 0.00004 0.00036 0.00004 0.00003 157 2S 0.00006 -0.00009 -0.00070 -0.00009 0.00015 158 2PX 0.00029 0.00035 -0.00165 -0.00070 0.00064 159 2PY 0.00041 0.00023 0.00008 0.00050 0.00003 160 2PZ -0.00012 0.00010 0.00022 0.00028 0.00060 161 3S 0.00036 0.00008 -0.00299 -0.00029 -0.00101 162 3PX 0.00019 0.00019 -0.00179 -0.00054 0.00016 163 3PY 0.00036 0.00009 0.00024 0.00050 0.00015 164 3PZ -0.00004 0.00010 0.00025 0.00017 0.00071 165 4XX -0.00002 0.00002 0.00012 -0.00001 0.00005 166 4YY -0.00003 -0.00001 0.00007 0.00000 0.00007 167 4ZZ -0.00005 -0.00001 0.00007 0.00002 0.00011 168 4XY -0.00006 -0.00001 0.00009 0.00002 0.00001 169 4XZ 0.00000 0.00000 0.00001 0.00001 0.00001 170 4YZ 0.00003 0.00000 -0.00001 0.00000 -0.00006 171 21 C 1S -0.00002 -0.00014 -0.00006 -0.00009 -0.00013 172 2S -0.00017 0.00022 0.00016 0.00007 0.00040 173 2PX -0.00036 0.00006 0.00018 0.00032 0.00049 174 2PY -0.00032 -0.00037 0.00060 -0.00040 -0.00057 175 2PZ 0.00010 0.00008 -0.00028 -0.00012 -0.00054 176 3S -0.00016 0.00015 0.00005 0.00020 0.00029 177 3PX 0.00001 -0.00008 0.00008 0.00016 0.00014 178 3PY -0.00008 -0.00008 0.00047 -0.00010 -0.00026 179 3PZ 0.00017 0.00041 -0.00022 -0.00024 -0.00057 180 4XX 0.00008 0.00009 -0.00004 -0.00009 -0.00006 181 4YY -0.00004 -0.00002 0.00004 0.00007 0.00004 182 4ZZ -0.00003 -0.00005 -0.00001 0.00001 0.00003 183 4XY -0.00004 -0.00007 -0.00007 0.00000 0.00008 184 4XZ -0.00002 -0.00001 0.00001 0.00000 0.00002 185 4YZ -0.00001 -0.00002 -0.00004 0.00005 0.00011 186 22 H 1S -0.00010 -0.00016 -0.00007 0.00008 0.00005 187 2S -0.00022 -0.00071 0.00003 0.00028 0.00037 188 23 H 1S 0.00032 0.00024 -0.00012 -0.00035 -0.00030 189 2S 0.00053 0.00034 -0.00022 -0.00047 -0.00064 61 62 63 64 65 61 5 H 1S 0.21538 62 2S 0.16973 0.15412 63 6 H 1S -0.02168 -0.02569 0.21538 64 2S -0.02569 -0.03235 0.16973 0.15412 65 7 C 1S -0.00395 -0.00581 0.00002 0.00159 2.05238 66 2S 0.00909 0.01274 -0.00045 -0.00395 -0.05880 67 2PX 0.01280 0.02986 0.00341 -0.00168 -0.01343 68 2PY 0.00778 0.01540 -0.00194 -0.00158 0.00314 69 2PZ 0.01444 0.01844 -0.00056 -0.00360 0.00984 70 3S 0.02238 0.03025 -0.00244 -0.01179 -0.19346 71 3PX 0.00207 0.00577 0.00348 0.00327 -0.01796 72 3PY 0.00501 0.00910 -0.00177 -0.00187 0.01354 73 3PZ 0.02001 0.02333 -0.00069 -0.00466 -0.00348 74 4XX -0.00202 -0.00302 0.00116 0.00263 -0.01362 75 4YY 0.00006 -0.00010 -0.00054 -0.00109 -0.01456 76 4ZZ 0.00127 0.00192 -0.00028 -0.00088 -0.01654 77 4XY 0.00027 0.00065 -0.00057 -0.00132 -0.00058 78 4XZ 0.00117 0.00279 0.00001 -0.00067 -0.00013 79 4YZ 0.00017 0.00017 -0.00075 -0.00118 0.00209 80 8 H 1S -0.00005 0.00175 -0.00009 -0.00029 -0.05851 81 2S 0.00583 0.00720 0.00166 0.00127 -0.01276 82 9 C 1S 0.00002 0.00159 -0.00395 -0.00581 0.01044 83 2S -0.00045 -0.00395 0.00909 0.01274 -0.02187 84 2PX 0.00341 -0.00168 0.01280 0.02986 -0.00080 85 2PY 0.00194 0.00158 -0.00778 -0.01540 -0.06242 86 2PZ -0.00056 -0.00360 0.01444 0.01844 -0.00415 87 3S -0.00244 -0.01179 0.02238 0.03025 0.01433 88 3PX 0.00348 0.00327 0.00207 0.00577 0.00459 89 3PY 0.00177 0.00187 -0.00501 -0.00910 -0.00446 90 3PZ -0.00069 -0.00466 0.02001 0.02333 -0.00172 91 4XX 0.00116 0.00263 -0.00202 -0.00302 0.00286 92 4YY -0.00054 -0.00109 0.00006 -0.00010 -0.00751 93 4ZZ -0.00028 -0.00088 0.00127 0.00192 0.00234 94 4XY 0.00057 0.00132 -0.00027 -0.00065 -0.00033 95 4XZ 0.00001 -0.00067 0.00117 0.00279 -0.00033 96 4YZ 0.00075 0.00118 -0.00017 -0.00017 0.00065 97 10 H 1S -0.00009 -0.00029 -0.00005 0.00175 0.01005 98 2S 0.00166 0.00127 0.00583 0.00720 0.01225 99 11 H 1S -0.00964 -0.01680 -0.02042 -0.02513 -0.00686 100 2S -0.02043 -0.02606 -0.02128 -0.02619 -0.00969 101 12 H 1S -0.02042 -0.02513 -0.00964 -0.01680 0.00803 102 2S -0.02128 -0.02619 -0.02043 -0.02606 0.01086 103 13 C 1S -0.00050 0.00037 -0.00260 -0.00310 -0.00254 104 2S 0.00019 -0.00330 0.00725 0.01099 0.00516 105 2PX -0.00053 -0.00452 0.00100 0.01247 0.00064 106 2PY 0.00082 -0.00098 -0.00568 -0.01171 0.00226 107 2PZ -0.00092 0.01011 -0.01910 -0.04000 -0.00841 108 3S 0.00353 -0.00191 0.01575 0.01982 0.01212 109 3PX -0.00005 -0.00192 -0.00584 0.00005 0.00064 110 3PY 0.00209 0.00098 -0.00704 -0.01062 -0.00022 111 3PZ -0.00133 0.00537 -0.01688 -0.02654 -0.00436 112 4XX 0.00014 0.00068 -0.00031 -0.00122 -0.00040 113 4YY -0.00039 -0.00066 0.00003 -0.00033 -0.00006 114 4ZZ 0.00058 0.00055 0.00002 0.00091 0.00030 115 4XY -0.00010 0.00030 -0.00005 -0.00053 -0.00003 116 4XZ -0.00067 -0.00159 0.00225 0.00340 0.00011 117 4YZ -0.00091 -0.00212 0.00044 0.00114 0.00002 118 14 H 1S 0.00317 0.01091 -0.00675 -0.01821 -0.00174 119 2S 0.00797 0.01918 -0.01824 -0.03158 -0.00603 120 15 H 1S -0.00077 -0.00052 0.00203 0.00455 -0.00019 121 2S -0.00017 -0.00038 0.00857 0.01102 -0.00166 122 16 C 1S -0.00260 -0.00310 -0.00050 0.00037 -0.00252 123 2S 0.00725 0.01099 0.00019 -0.00330 0.00418 124 2PX 0.00100 0.01247 -0.00053 -0.00453 -0.00564 125 2PY 0.00568 0.01171 -0.00082 0.00098 0.00049 126 2PZ -0.01910 -0.04000 -0.00092 0.01011 -0.00707 127 3S 0.01575 0.01982 0.00353 -0.00191 0.00448 128 3PX -0.00584 0.00005 -0.00005 -0.00192 -0.00604 129 3PY 0.00704 0.01062 -0.00209 -0.00098 0.00022 130 3PZ -0.01688 -0.02654 -0.00133 0.00537 -0.00566 131 4XX -0.00031 -0.00122 0.00014 0.00068 -0.00053 132 4YY 0.00003 -0.00033 -0.00039 -0.00066 0.00025 133 4ZZ 0.00002 0.00091 0.00058 0.00055 -0.00113 134 4XY 0.00005 0.00053 0.00010 -0.00030 -0.00004 135 4XZ 0.00225 0.00340 -0.00067 -0.00159 -0.00155 136 4YZ -0.00044 -0.00114 0.00091 0.00212 -0.00003 137 17 H 1S -0.00675 -0.01821 0.00317 0.01091 0.00428 138 2S -0.01824 -0.03158 0.00797 0.01919 0.00442 139 18 H 1S 0.00203 0.00455 -0.00077 -0.00052 -0.00664 140 2S 0.00857 0.01102 -0.00017 -0.00038 -0.00816 141 19 O 1S -0.00105 -0.00271 0.00193 0.00380 -0.00109 142 2S 0.00251 0.00670 -0.00321 -0.00777 0.00446 143 2PX 0.00234 0.00932 -0.01312 -0.02874 0.00594 144 2PY -0.00018 0.00689 -0.00091 -0.00674 0.02071 145 2PZ -0.00147 -0.00486 -0.00622 -0.00653 -0.00188 146 3S 0.00743 0.01532 -0.01666 -0.02493 -0.00359 147 3PX 0.00278 0.00864 -0.01378 -0.02486 0.00420 148 3PY -0.00017 0.00506 -0.00189 -0.00629 0.01474 149 3PZ -0.00077 -0.00295 -0.00519 -0.00705 -0.00218 150 4XX -0.00031 -0.00063 0.00089 0.00109 0.00008 151 4YY -0.00014 0.00010 0.00023 0.00013 0.00135 152 4ZZ 0.00015 0.00015 0.00045 0.00074 0.00042 153 4XY 0.00012 0.00044 -0.00071 -0.00157 -0.00056 154 4XZ 0.00001 -0.00010 0.00014 0.00023 -0.00009 155 4YZ 0.00010 0.00010 -0.00006 0.00002 0.00049 156 20 O 1S 0.00193 0.00380 -0.00105 -0.00271 0.00372 157 2S -0.00321 -0.00777 0.00251 0.00670 -0.00729 158 2PX -0.01312 -0.02874 0.00234 0.00932 -0.05746 159 2PY 0.00091 0.00674 0.00018 -0.00689 0.02218 160 2PZ -0.00622 -0.00653 -0.00147 -0.00486 0.02145 161 3S -0.01666 -0.02493 0.00743 0.01532 0.02129 162 3PX -0.01378 -0.02486 0.00278 0.00864 -0.02506 163 3PY 0.00189 0.00629 0.00017 -0.00506 0.01653 164 3PZ -0.00519 -0.00705 -0.00077 -0.00295 0.00811 165 4XX 0.00089 0.00109 -0.00031 -0.00063 -0.00579 166 4YY 0.00023 0.00013 -0.00014 0.00010 -0.00081 167 4ZZ 0.00045 0.00074 0.00015 0.00015 0.00001 168 4XY 0.00071 0.00157 -0.00012 -0.00044 0.00430 169 4XZ 0.00014 0.00023 0.00001 -0.00010 0.00352 170 4YZ 0.00006 -0.00002 -0.00010 -0.00010 -0.00152 171 21 C 1S 0.00007 -0.00004 0.00007 -0.00004 -0.00308 172 2S 0.00082 0.00193 0.00082 0.00193 0.00555 173 2PX 0.00088 0.00386 0.00088 0.00386 0.01138 174 2PY 0.00340 0.00544 -0.00340 -0.00544 0.00176 175 2PZ 0.00012 0.00044 0.00012 0.00044 -0.00674 176 3S -0.00052 0.00094 -0.00052 0.00094 0.00985 177 3PX -0.00204 -0.00121 -0.00204 -0.00121 0.00953 178 3PY 0.00264 0.00545 -0.00264 -0.00545 0.00159 179 3PZ -0.00164 -0.00227 -0.00164 -0.00227 -0.00497 180 4XX -0.00034 -0.00086 -0.00034 -0.00086 -0.00197 181 4YY 0.00014 0.00031 0.00014 0.00031 0.00179 182 4ZZ 0.00046 0.00073 0.00046 0.00073 -0.00059 183 4XY -0.00051 -0.00122 0.00051 0.00122 -0.00084 184 4XZ 0.00013 0.00011 0.00013 0.00011 -0.00016 185 4YZ -0.00037 -0.00042 0.00037 0.00042 -0.00003 186 22 H 1S 0.00138 0.00275 0.00138 0.00275 -0.00121 187 2S 0.00331 0.00528 0.00331 0.00528 -0.00057 188 23 H 1S -0.00175 -0.00413 -0.00175 -0.00413 -0.00611 189 2S -0.00420 -0.00746 -0.00420 -0.00746 -0.00598 66 67 68 69 70 66 2S 0.32845 67 2PX 0.02703 0.33721 68 2PY -0.00491 0.03125 0.40986 69 2PZ -0.01368 0.04077 -0.02466 0.41110 70 3S 0.28562 0.06023 -0.03587 -0.02067 0.33641 71 3PX 0.03480 0.10401 0.01625 0.01504 0.04178 72 3PY -0.01286 0.02813 0.16582 -0.00733 -0.03832 73 3PZ -0.01044 0.02463 -0.00925 0.15444 0.00505 74 4XX -0.00741 -0.01031 0.00903 0.01752 -0.01155 75 4YY -0.00626 0.00260 -0.01858 -0.00146 -0.00364 76 4ZZ -0.00116 0.00178 0.01231 -0.01764 0.00298 77 4XY 0.00106 0.00932 -0.00079 -0.00046 0.00350 78 4XZ -0.00002 0.01842 -0.00060 -0.00040 0.00314 79 4YZ -0.00429 -0.00059 -0.00181 0.01358 -0.00597 80 8 H 1S 0.11574 -0.00451 0.10814 -0.25302 0.11083 81 2S 0.02891 -0.02123 0.09428 -0.21711 0.03416 82 9 C 1S -0.02187 -0.00080 0.06242 -0.00416 0.01433 83 2S 0.03291 -0.00075 -0.12884 0.00563 0.01439 84 2PX -0.00075 0.02754 0.00005 -0.00682 0.00372 85 2PY 0.12884 -0.00005 -0.33915 -0.00696 0.13494 86 2PZ 0.00563 -0.00682 0.00696 0.00740 0.02995 87 3S 0.01439 0.00372 -0.13494 0.02995 -0.03819 88 3PX -0.01168 0.01446 -0.00571 -0.00687 -0.00894 89 3PY 0.02681 -0.00287 -0.13627 -0.01219 0.01131 90 3PZ 0.01304 -0.00566 0.00679 0.01710 0.01336 91 4XX -0.00675 -0.00020 0.01293 -0.00146 -0.00638 92 4YY 0.01372 -0.00025 -0.01283 0.00000 0.01569 93 4ZZ -0.00573 0.00015 0.00878 -0.00105 -0.00831 94 4XY 0.00107 0.00741 0.00121 0.00198 0.00290 95 4XZ 0.00077 -0.00001 -0.00123 0.00033 -0.00036 96 4YZ -0.00081 0.00226 -0.00044 0.01121 -0.00347 97 10 H 1S -0.02228 0.00850 0.03212 0.01938 -0.05144 98 2S -0.02251 0.00744 0.05657 0.03289 -0.05068 99 11 H 1S 0.01345 0.00353 -0.03466 0.00251 0.04888 100 2S 0.01909 0.01126 -0.06570 0.01302 0.05777 101 12 H 1S -0.01790 -0.02713 -0.02593 -0.00712 -0.04485 102 2S -0.02003 -0.04118 -0.05931 -0.01713 -0.04572 103 13 C 1S 0.00511 0.00529 -0.00294 0.00464 0.01061 104 2S -0.00791 -0.00884 0.00333 -0.00797 -0.02802 105 2PX -0.00110 -0.00326 -0.00437 -0.00133 -0.01370 106 2PY -0.00498 -0.01221 -0.00712 -0.00988 -0.00772 107 2PZ 0.01279 0.01226 -0.01374 0.01074 0.07535 108 3S -0.02538 -0.03596 0.02519 -0.02211 -0.06839 109 3PX 0.00236 -0.00085 0.00024 0.00396 -0.00219 110 3PY -0.00149 -0.00804 -0.00448 -0.01030 -0.00424 111 3PZ 0.00708 0.01062 -0.01296 0.00345 0.03902 112 4XX 0.00088 0.00102 -0.00032 0.00080 0.00332 113 4YY 0.00013 -0.00019 -0.00199 -0.00049 0.00113 114 4ZZ -0.00025 0.00009 0.00154 0.00025 -0.00232 115 4XY 0.00029 0.00067 0.00138 0.00049 0.00141 116 4XZ -0.00049 -0.00029 -0.00025 -0.00004 -0.00085 117 4YZ 0.00056 0.00052 -0.00022 0.00076 -0.00095 118 14 H 1S 0.00375 0.00616 0.00397 0.00451 0.02355 119 2S 0.01279 0.01316 0.00026 0.01178 0.04132 120 15 H 1S -0.00114 -0.00095 -0.00249 -0.00088 0.00606 121 2S -0.00020 0.00232 -0.00193 -0.00233 0.01201 122 16 C 1S 0.00448 0.00659 0.00022 0.00917 0.00941 123 2S -0.01311 -0.01391 -0.00381 -0.02287 -0.00791 124 2PX 0.01409 0.01375 0.00829 0.01351 0.03810 125 2PY -0.00285 -0.00060 0.00485 -0.00694 0.00496 126 2PZ 0.02463 0.03288 0.00020 0.03366 0.00343 127 3S -0.01032 -0.02583 0.01596 -0.04223 0.00632 128 3PX 0.00660 0.00752 0.00785 -0.00418 0.01686 129 3PY -0.00457 -0.00470 0.00630 -0.01278 -0.00970 130 3PZ 0.01454 0.02604 -0.01041 0.04168 -0.00181 131 4XX 0.00085 0.00027 -0.00025 0.00051 0.00051 132 4YY -0.00103 -0.00194 -0.00151 -0.00195 -0.00251 133 4ZZ 0.00133 0.00396 0.00164 0.00335 0.00234 134 4XY 0.00040 -0.00010 -0.00071 0.00013 0.00153 135 4XZ 0.00369 0.00561 0.00218 0.00700 0.00449 136 4YZ 0.00064 0.00163 0.00060 0.00119 -0.00120 137 17 H 1S -0.00924 -0.01012 -0.00513 -0.01595 -0.02614 138 2S -0.01126 -0.01083 -0.00660 -0.03032 -0.02700 139 18 H 1S 0.01694 0.02581 0.01011 0.02336 0.02456 140 2S 0.02483 0.04247 0.01536 0.04583 0.03224 141 19 O 1S 0.00490 -0.00674 0.00008 0.00556 -0.02014 142 2S -0.01210 0.01839 0.01143 -0.01028 0.04188 143 2PX -0.01463 -0.01307 0.04714 -0.00159 -0.02138 144 2PY -0.04596 0.02911 0.06994 -0.01298 -0.11769 145 2PZ 0.00380 0.00477 -0.03137 -0.00903 0.01156 146 3S -0.01122 0.03155 -0.03249 -0.04351 0.07242 147 3PX -0.01289 -0.00879 0.03330 -0.00526 -0.01637 148 3PY -0.03571 0.01944 0.05640 -0.01162 -0.08203 149 3PZ 0.00383 0.00489 -0.02555 -0.00850 0.00911 150 4XX 0.00025 -0.00068 0.00328 0.00118 0.00036 151 4YY -0.00162 0.00108 0.00365 0.00068 -0.00604 152 4ZZ 0.00019 0.00083 0.00328 0.00167 -0.00124 153 4XY 0.00100 -0.00125 -0.00618 0.00048 -0.00039 154 4XZ 0.00010 0.00046 0.00047 -0.00092 0.00026 155 4YZ -0.00127 0.00148 0.00354 -0.00026 -0.00085 156 20 O 1S -0.00591 0.03096 -0.00578 -0.01779 0.04088 157 2S 0.00825 -0.07066 0.02102 0.04079 -0.10183 158 2PX 0.11570 -0.26686 0.09650 0.13534 0.08251 159 2PY -0.04223 0.09400 -0.00894 -0.04002 -0.07124 160 2PZ -0.04809 0.11999 -0.03155 -0.04785 0.00479 161 3S -0.02776 -0.05849 -0.02857 0.04289 -0.16129 162 3PX 0.05613 -0.15651 0.05818 0.06444 0.03680 163 3PY -0.03283 0.07330 -0.01960 -0.03487 -0.04953 164 3PZ -0.02055 0.05228 -0.01856 -0.04088 0.01283 165 4XX 0.00927 -0.00138 0.00753 0.00679 0.00852 166 4YY -0.00013 -0.00381 -0.00023 0.00152 0.00239 167 4ZZ -0.00176 0.00226 0.00341 -0.00895 0.00084 168 4XY -0.00814 0.01290 0.00509 -0.00709 -0.00749 169 4XZ -0.00560 0.00421 -0.00181 0.00532 -0.00306 170 4YZ 0.00298 -0.00544 -0.00332 0.00093 0.00134 171 21 C 1S 0.00579 -0.00779 -0.01124 0.00495 0.00768 172 2S -0.01478 0.01914 0.03451 -0.01146 -0.01101 173 2PX -0.02844 0.03166 0.02058 -0.02107 -0.04655 174 2PY -0.00516 0.04271 -0.02458 -0.03247 0.01773 175 2PZ 0.01580 -0.02351 -0.02115 0.00366 0.02695 176 3S -0.01173 0.02931 0.05252 -0.02241 -0.00156 177 3PX -0.01603 0.01375 0.01915 -0.01509 -0.02005 178 3PY -0.00392 0.03520 0.00001 -0.03100 0.00522 179 3PZ 0.00885 -0.02018 -0.01797 -0.00173 0.01289 180 4XX 0.00430 -0.00992 0.00070 0.00605 0.00423 181 4YY -0.00405 0.01064 -0.00488 -0.00511 -0.00352 182 4ZZ 0.00117 -0.00320 0.00150 0.00139 -0.00022 183 4XY 0.00159 -0.00406 -0.00165 0.00177 0.00173 184 4XZ 0.00000 0.00330 0.00041 -0.00146 0.00224 185 4YZ -0.00011 -0.00026 0.00278 -0.00054 0.00074 186 22 H 1S 0.00289 -0.00766 0.00309 0.00234 0.00498 187 2S 0.00183 -0.00230 -0.00426 0.01227 -0.00230 188 23 H 1S 0.01419 -0.02788 0.00572 0.01478 0.02395 189 2S 0.01422 -0.04132 -0.00386 0.01465 0.02164 71 72 73 74 75 71 3PX 0.05442 72 3PY 0.00725 0.08234 73 3PZ 0.00824 -0.00221 0.06707 74 4XX -0.00480 0.00249 0.00392 0.00336 75 4YY -0.00080 -0.00501 0.00023 -0.00092 0.00183 76 4ZZ 0.00271 0.00380 -0.00499 -0.00137 -0.00037 77 4XY 0.00293 -0.00074 0.00064 -0.00041 0.00002 78 4XZ 0.00182 0.00068 0.00023 -0.00032 0.00032 79 4YZ -0.00007 -0.00035 0.00459 0.00052 0.00026 80 8 H 1S 0.01345 0.03586 -0.09139 -0.01300 -0.00564 81 2S 0.00623 0.03078 -0.07238 -0.01183 -0.00417 82 9 C 1S 0.00459 0.00446 -0.00172 0.00286 -0.00751 83 2S -0.01168 -0.02681 0.01304 -0.00675 0.01372 84 2PX 0.01446 0.00287 -0.00566 -0.00020 -0.00025 85 2PY 0.00571 -0.13627 -0.00679 -0.01293 0.01283 86 2PZ -0.00687 0.01219 0.01710 -0.00146 0.00000 87 3S -0.00894 -0.01131 0.01336 -0.00638 0.01569 88 3PX 0.00512 0.00026 0.00165 -0.00113 0.00134 89 3PY -0.00026 -0.04411 -0.00717 -0.00590 0.00732 90 3PZ 0.00165 0.00717 0.01078 0.00007 -0.00087 91 4XX -0.00113 0.00590 0.00007 0.00041 -0.00040 92 4YY 0.00134 -0.00732 -0.00087 -0.00040 0.00004 93 4ZZ 0.00040 0.00393 -0.00076 0.00027 -0.00030 94 4XY 0.00266 -0.00008 0.00068 -0.00013 0.00001 95 4XZ -0.00007 -0.00007 -0.00120 0.00009 0.00001 96 4YZ 0.00039 0.00087 0.00394 0.00050 0.00006 97 10 H 1S 0.00123 0.01887 0.00386 0.00232 0.00144 98 2S 0.00782 0.02235 0.00789 0.00410 -0.00243 99 11 H 1S -0.00005 -0.03218 0.00061 -0.00084 0.00041 100 2S 0.00044 -0.04612 0.00379 -0.00114 0.00134 101 12 H 1S -0.02038 -0.00085 -0.00886 -0.00091 0.00662 102 2S -0.02158 -0.01064 -0.01394 -0.00252 0.00807 103 13 C 1S 0.00088 -0.00138 0.00266 -0.00001 -0.00008 104 2S -0.00071 0.00296 -0.00991 0.00018 0.00016 105 2PX -0.00977 -0.01170 -0.00499 0.00051 0.00038 106 2PY -0.01480 -0.00238 0.00088 -0.00120 0.00175 107 2PZ 0.00179 -0.01712 0.02154 -0.00062 0.00114 108 3S -0.00767 0.01690 -0.01556 0.00086 0.00021 109 3PX -0.00457 -0.00526 -0.00104 0.00049 -0.00004 110 3PY -0.00924 0.00242 -0.00143 -0.00086 0.00179 111 3PZ 0.00106 -0.00939 0.00964 -0.00143 0.00120 112 4XX 0.00055 -0.00029 0.00093 -0.00002 0.00003 113 4YY -0.00048 -0.00169 -0.00013 -0.00003 0.00001 114 4ZZ 0.00021 0.00147 -0.00034 0.00008 -0.00002 115 4XY 0.00122 0.00141 0.00060 -0.00001 -0.00003 116 4XZ -0.00041 -0.00061 -0.00001 0.00003 0.00005 117 4YZ 0.00097 0.00042 -0.00055 0.00008 0.00008 118 14 H 1S 0.00890 0.00535 0.00660 -0.00014 -0.00034 119 2S 0.00861 0.00208 0.01110 0.00026 -0.00055 120 15 H 1S -0.00432 -0.00988 0.00036 0.00034 0.00016 121 2S -0.00620 -0.00848 0.00201 0.00020 0.00011 122 16 C 1S 0.00457 0.00157 0.00822 0.00029 0.00036 123 2S -0.01120 -0.00727 -0.00764 -0.00099 -0.00105 124 2PX 0.02610 0.01738 0.01312 0.00000 0.00056 125 2PY 0.00610 0.00227 -0.00356 -0.00016 -0.00135 126 2PZ 0.03777 0.02398 0.00079 0.00319 0.00310 127 3S -0.00982 -0.01165 -0.01092 -0.00147 -0.00392 128 3PX 0.01165 0.01117 0.00196 -0.00071 0.00051 129 3PY -0.00145 0.00520 -0.00668 0.00059 -0.00060 130 3PZ 0.01279 0.00758 0.00530 0.00499 0.00147 131 4XX 0.00131 0.00066 -0.00027 0.00007 0.00006 132 4YY -0.00087 -0.00023 -0.00102 -0.00012 0.00030 133 4ZZ 0.00060 -0.00002 0.00158 0.00018 -0.00025 134 4XY 0.00096 0.00049 0.00041 0.00000 0.00005 135 4XZ 0.00332 0.00174 0.00322 -0.00005 -0.00004 136 4YZ 0.00162 0.00109 -0.00033 0.00018 -0.00012 137 17 H 1S -0.00813 -0.00541 -0.01468 0.00060 -0.00026 138 2S -0.00169 -0.00164 -0.01868 -0.00179 0.00102 139 18 H 1S 0.02909 0.01827 0.00908 0.00087 0.00016 140 2S 0.03527 0.02214 0.01869 0.00057 0.00020 141 19 O 1S -0.00338 0.00810 -0.00135 0.00008 -0.00084 142 2S 0.00596 -0.01231 0.00470 -0.00010 0.00115 143 2PX -0.01149 0.02825 0.02005 -0.00062 0.00151 144 2PY -0.01702 0.08222 0.00967 -0.00229 0.00260 145 2PZ 0.01061 -0.01988 0.00620 -0.00058 -0.00143 146 3S 0.02062 -0.04690 -0.00839 -0.00343 0.00233 147 3PX -0.00941 0.01801 0.01204 0.00018 0.00024 148 3PY -0.01049 0.05836 0.00595 -0.00178 0.00178 149 3PZ 0.00857 -0.01588 0.00363 -0.00086 -0.00040 150 4XX -0.00044 0.00203 0.00131 -0.00012 0.00016 151 4YY -0.00073 0.00421 0.00076 0.00007 -0.00009 152 4ZZ -0.00014 0.00144 -0.00032 0.00031 -0.00019 153 4XY -0.00123 -0.00119 0.00117 -0.00030 0.00051 154 4XZ 0.00069 -0.00001 -0.00027 -0.00002 -0.00022 155 4YZ 0.00079 0.00136 0.00037 0.00006 -0.00024 156 20 O 1S -0.00224 -0.00714 0.00926 -0.00577 0.00129 157 2S 0.00931 0.01617 -0.02140 0.01418 -0.00292 158 2PX -0.03533 0.01873 0.05834 0.00478 -0.00996 159 2PY 0.00685 0.04459 -0.01322 -0.01416 0.01443 160 2PZ 0.12155 -0.01476 0.01266 -0.03039 0.00548 161 3S 0.01970 0.00313 -0.03160 0.01453 0.00138 162 3PX -0.01047 0.00992 0.02936 0.00083 -0.00611 163 3PY 0.00782 0.02484 -0.01088 -0.01067 0.01026 164 3PZ 0.07475 -0.00979 0.00596 -0.02112 0.00363 165 4XX 0.00091 0.00283 0.00310 -0.00006 -0.00040 166 4YY -0.00130 -0.00201 0.00108 0.00075 -0.00067 167 4ZZ -0.00078 0.00156 -0.00275 -0.00058 0.00009 168 4XY 0.00182 0.00375 -0.00281 -0.00021 0.00027 169 4XZ 0.00156 -0.00058 0.00305 -0.00033 0.00022 170 4YZ -0.00505 -0.00132 -0.00065 0.00091 0.00004 171 21 C 1S -0.00446 -0.00850 0.00220 0.00015 0.00103 172 2S 0.00642 0.02018 -0.00014 0.00013 -0.00289 173 2PX 0.01640 0.00780 -0.01246 0.00350 -0.00370 174 2PY 0.03931 -0.02952 -0.01589 -0.00217 -0.00182 175 2PZ -0.02182 -0.00637 -0.00540 -0.00148 0.00285 176 3S 0.00453 0.02742 -0.00203 -0.00221 -0.00283 177 3PX 0.00781 0.00700 -0.00533 0.00008 -0.00181 178 3PY 0.01617 -0.00024 -0.00870 -0.00420 0.00077 179 3PZ -0.00179 -0.00825 0.00003 -0.00242 0.00131 180 4XX -0.00115 -0.00006 0.00422 -0.00029 -0.00009 181 4YY 0.00586 -0.00242 -0.00247 -0.00054 0.00027 182 4ZZ -0.00534 0.00123 -0.00124 0.00103 -0.00007 183 4XY 0.00294 -0.00303 -0.00038 0.00005 -0.00042 184 4XZ 0.00110 0.00026 -0.00018 -0.00063 0.00023 185 4YZ -0.00002 0.00267 0.00120 -0.00099 0.00035 186 22 H 1S -0.02039 0.00617 -0.00642 0.00245 0.00013 187 2S -0.03010 0.00355 -0.00952 0.00636 0.00052 188 23 H 1S -0.00368 0.00304 0.01475 -0.00282 0.00036 189 2S 0.00040 -0.00429 0.01618 -0.00397 0.00066 76 77 78 79 80 76 4ZZ 0.00221 77 4XY 0.00020 0.00129 78 4XZ -0.00026 0.00052 0.00187 79 4YZ -0.00055 -0.00019 -0.00018 0.00104 80 8 H 1S 0.01571 0.00099 -0.00091 -0.01062 0.22184 81 2S 0.01608 0.00042 -0.00260 -0.00864 0.17495 82 9 C 1S 0.00234 0.00033 -0.00033 -0.00065 0.01005 83 2S -0.00573 -0.00107 0.00077 0.00081 -0.02228 84 2PX 0.00015 -0.00741 -0.00001 -0.00226 0.00850 85 2PY -0.00878 0.00121 0.00123 -0.00044 -0.03212 86 2PZ -0.00105 -0.00198 0.00033 -0.01121 0.01938 87 3S -0.00831 -0.00290 -0.00036 0.00347 -0.05144 88 3PX 0.00040 -0.00266 -0.00007 -0.00039 0.00123 89 3PY -0.00393 -0.00008 0.00007 0.00087 -0.01887 90 3PZ -0.00076 -0.00068 -0.00120 -0.00394 0.00387 91 4XX 0.00027 0.00013 0.00009 -0.00050 0.00232 92 4YY -0.00030 -0.00001 0.00001 -0.00006 0.00144 93 4ZZ 0.00048 -0.00001 -0.00019 0.00051 0.00008 94 4XY 0.00001 0.00022 0.00049 0.00006 -0.00068 95 4XZ -0.00019 -0.00049 0.00008 -0.00004 -0.00049 96 4YZ -0.00052 0.00006 0.00004 0.00068 -0.00763 97 10 H 1S 0.00008 0.00068 -0.00049 0.00763 -0.02315 98 2S 0.00107 0.00133 -0.00147 0.00695 -0.02292 99 11 H 1S -0.00056 0.00177 0.00049 0.00090 -0.00622 100 2S -0.00181 0.00169 0.00162 0.00130 -0.01824 101 12 H 1S -0.00235 0.00498 -0.00026 0.00339 -0.01629 102 2S -0.00336 0.00239 -0.00171 0.00252 -0.01948 103 13 C 1S -0.00039 -0.00011 0.00041 -0.00004 -0.00103 104 2S 0.00068 0.00030 -0.00083 0.00050 0.00055 105 2PX -0.00089 -0.00045 -0.00047 -0.00030 -0.00092 106 2PY -0.00040 0.00058 -0.00101 -0.00080 0.00127 107 2PZ -0.00082 -0.00040 0.00100 -0.00097 -0.00031 108 3S 0.00135 0.00073 -0.00303 0.00134 0.00605 109 3PX -0.00056 -0.00003 -0.00007 0.00017 -0.00232 110 3PY -0.00069 0.00055 -0.00053 -0.00055 0.00204 111 3PZ -0.00027 -0.00061 0.00098 -0.00117 0.00205 112 4XX -0.00003 0.00001 0.00007 0.00000 -0.00011 113 4YY -0.00002 0.00006 0.00006 0.00004 -0.00025 114 4ZZ -0.00005 -0.00010 -0.00004 -0.00008 0.00013 115 4XY 0.00003 0.00000 -0.00001 0.00002 0.00016 116 4XZ -0.00007 -0.00016 -0.00005 -0.00019 0.00018 117 4YZ -0.00025 0.00015 -0.00018 0.00011 -0.00108 118 14 H 1S 0.00075 0.00023 0.00079 0.00046 0.00034 119 2S 0.00013 0.00052 0.00171 0.00083 -0.00344 120 15 H 1S -0.00005 -0.00091 0.00014 -0.00069 0.00209 121 2S 0.00001 -0.00142 0.00074 -0.00157 0.00483 122 16 C 1S -0.00178 0.00018 -0.00068 0.00021 -0.00604 123 2S 0.00299 -0.00057 0.00157 -0.00060 0.01227 124 2PX -0.00149 0.00014 -0.00056 0.00067 -0.00312 125 2PY 0.00182 -0.00097 0.00151 0.00011 0.00863 126 2PZ -0.00939 0.00220 -0.00523 0.00060 -0.03154 127 3S 0.00587 0.00044 0.00038 -0.00161 0.03359 128 3PX -0.00011 -0.00018 -0.00013 -0.00006 0.00593 129 3PY 0.00040 -0.00049 0.00120 -0.00046 0.00716 130 3PZ -0.00792 0.00130 -0.00015 0.00087 -0.03760 131 4XX -0.00023 -0.00003 -0.00024 -0.00001 -0.00052 132 4YY -0.00008 0.00010 -0.00015 0.00004 -0.00001 133 4ZZ 0.00008 0.00004 0.00045 0.00005 -0.00062 134 4XY -0.00008 0.00002 -0.00003 0.00003 -0.00025 135 4XZ -0.00022 0.00019 0.00016 0.00020 -0.00241 136 4YZ -0.00024 -0.00006 -0.00014 -0.00005 -0.00090 137 17 H 1S 0.00002 -0.00039 -0.00088 -0.00073 0.00340 138 2S 0.00133 -0.00136 -0.00281 -0.00084 0.01380 139 18 H 1S -0.00272 0.00073 -0.00064 0.00068 -0.01086 140 2S -0.00311 0.00107 -0.00041 0.00129 -0.01936 141 19 O 1S -0.00046 0.00009 -0.00015 0.00020 -0.00256 142 2S 0.00109 -0.00022 0.00052 -0.00037 0.00643 143 2PX 0.00144 0.00661 0.00027 -0.00322 0.01344 144 2PY 0.00073 0.00335 0.00098 -0.00140 0.01108 145 2PZ 0.00197 -0.00188 -0.00268 0.00172 -0.00172 146 3S 0.00317 -0.00181 0.00074 -0.00041 0.01878 147 3PX 0.00102 0.00402 0.00048 -0.00164 0.00890 148 3PY 0.00109 0.00182 0.00057 -0.00092 0.01046 149 3PZ 0.00150 -0.00049 -0.00164 0.00148 -0.00066 150 4XX 0.00003 -0.00013 -0.00002 -0.00009 0.00053 151 4YY 0.00000 0.00046 -0.00005 -0.00017 0.00028 152 4ZZ -0.00009 -0.00012 0.00015 0.00028 -0.00111 153 4XY -0.00024 0.00031 0.00001 -0.00014 -0.00111 154 4XZ 0.00015 0.00003 -0.00005 -0.00022 0.00115 155 4YZ 0.00025 -0.00008 -0.00010 0.00002 0.00068 156 20 O 1S 0.00202 0.00461 0.00427 -0.00215 0.01256 157 2S -0.00407 -0.01038 -0.00959 0.00477 -0.02757 158 2PX 0.00283 -0.01006 -0.02524 0.00649 0.00101 159 2PY -0.00007 -0.01494 0.00694 0.00728 -0.00831 160 2PZ 0.02386 0.00628 -0.01217 0.00158 0.06436 161 3S -0.00699 -0.01560 -0.01056 0.00873 -0.06158 162 3PX 0.00411 -0.00500 -0.01689 0.00349 0.01121 163 3PY 0.00056 -0.00883 0.00517 0.00418 -0.00314 164 3PZ 0.01669 0.00262 -0.01008 0.00136 0.05342 165 4XX 0.00012 -0.00026 -0.00029 0.00022 0.00138 166 4YY -0.00004 0.00110 -0.00014 -0.00054 -0.00007 167 4ZZ 0.00052 0.00001 0.00042 -0.00035 0.00561 168 4XY 0.00021 0.00015 0.00112 -0.00015 0.00167 169 4XZ 0.00011 0.00023 0.00003 0.00025 -0.00447 170 4YZ -0.00101 -0.00023 0.00048 -0.00004 -0.00261 171 21 C 1S -0.00126 -0.00199 -0.00025 0.00092 -0.00579 172 2S 0.00282 0.00468 0.00015 -0.00220 0.01550 173 2PX 0.00312 0.00544 -0.00202 -0.00298 0.01447 174 2PY 0.00488 0.00848 0.00017 -0.00440 0.02634 175 2PZ -0.00239 -0.00537 0.00170 0.00158 -0.01194 176 3S 0.00378 0.00422 0.00203 -0.00217 0.02596 177 3PX 0.00263 0.00238 -0.00103 -0.00113 0.01227 178 3PY 0.00319 0.00289 0.00131 -0.00214 0.02370 179 3PZ 0.00090 -0.00185 -0.00210 0.00105 0.00102 180 4XX 0.00017 0.00001 -0.00091 0.00016 -0.00039 181 4YY 0.00053 -0.00003 0.00003 0.00009 0.00121 182 4ZZ -0.00096 -0.00019 0.00076 -0.00016 -0.00252 183 4XY 0.00044 0.00022 -0.00083 -0.00004 0.00084 184 4XZ 0.00025 -0.00033 0.00024 0.00017 0.00092 185 4YZ 0.00043 -0.00045 -0.00031 0.00023 0.00187 186 22 H 1S -0.00287 -0.00122 0.00298 -0.00058 -0.00900 187 2S -0.00682 -0.00213 0.00594 -0.00076 -0.02504 188 23 H 1S 0.00079 -0.00053 -0.00162 0.00104 0.00145 189 2S 0.00210 -0.00107 -0.00432 0.00172 0.00299 81 82 83 84 85 81 2S 0.16283 82 9 C 1S 0.01225 2.05238 83 2S -0.02251 -0.05880 0.32845 84 2PX 0.00744 -0.01343 0.02703 0.33721 85 2PY -0.05657 -0.00314 0.00491 -0.03124 0.40986 86 2PZ 0.03289 0.00984 -0.01368 0.04077 0.02466 87 3S -0.05068 -0.19346 0.28562 0.06023 0.03587 88 3PX 0.00782 -0.01796 0.03480 0.10401 -0.01625 89 3PY -0.02235 -0.01354 0.01286 -0.02813 0.16582 90 3PZ 0.00789 -0.00348 -0.01044 0.02463 0.00925 91 4XX 0.00410 -0.01362 -0.00741 -0.01031 -0.00903 92 4YY -0.00243 -0.01456 -0.00626 0.00260 0.01858 93 4ZZ 0.00107 -0.01654 -0.00116 0.00178 -0.01231 94 4XY -0.00133 0.00058 -0.00106 -0.00932 -0.00079 95 4XZ -0.00147 -0.00013 -0.00002 0.01842 0.00060 96 4YZ -0.00695 -0.00209 0.00430 0.00059 -0.00182 97 10 H 1S -0.02292 -0.05851 0.11574 -0.00451 -0.10815 98 2S -0.01927 -0.01276 0.02891 -0.02123 -0.09428 99 11 H 1S -0.01246 0.00803 -0.01790 -0.02713 0.02593 100 2S -0.02491 0.01086 -0.02003 -0.04118 0.05931 101 12 H 1S -0.01795 -0.00686 0.01345 0.00353 0.03466 102 2S -0.02112 -0.00969 0.01909 0.01126 0.06570 103 13 C 1S -0.00250 -0.00252 0.00448 0.00659 -0.00022 104 2S 0.00183 0.00418 -0.01311 -0.01391 0.00381 105 2PX 0.00307 -0.00564 0.01409 0.01375 -0.00829 106 2PY 0.00294 -0.00049 0.00285 0.00060 0.00485 107 2PZ -0.00208 -0.00707 0.02463 0.03288 -0.00020 108 3S 0.01343 0.00448 -0.01032 -0.02583 -0.01596 109 3PX -0.00220 -0.00604 0.00660 0.00752 -0.00785 110 3PY -0.00021 -0.00022 0.00457 0.00470 0.00630 111 3PZ 0.00176 -0.00566 0.01454 0.02604 0.01041 112 4XX -0.00042 -0.00053 0.00085 0.00027 0.00025 113 4YY -0.00023 0.00025 -0.00103 -0.00194 0.00151 114 4ZZ 0.00016 -0.00113 0.00133 0.00396 -0.00164 115 4XY -0.00018 0.00004 -0.00040 0.00010 -0.00071 116 4XZ 0.00096 -0.00155 0.00369 0.00561 -0.00218 117 4YZ -0.00207 0.00003 -0.00064 -0.00163 0.00060 118 14 H 1S -0.00301 0.00428 -0.00924 -0.01012 0.00513 119 2S -0.01101 0.00442 -0.01126 -0.01083 0.00660 120 15 H 1S 0.00613 -0.00664 0.01694 0.02581 -0.01011 121 2S 0.00877 -0.00816 0.02483 0.04247 -0.01536 122 16 C 1S -0.00814 -0.00254 0.00511 0.00529 0.00294 123 2S 0.02021 0.00516 -0.00791 -0.00884 -0.00333 124 2PX -0.01075 0.00064 -0.00110 -0.00326 0.00437 125 2PY 0.01126 -0.00227 0.00498 0.01221 -0.00712 126 2PZ -0.06317 -0.00841 0.01279 0.01226 0.01374 127 3S 0.04504 0.01212 -0.02538 -0.03596 -0.02520 128 3PX 0.00119 0.00064 0.00236 -0.00085 -0.00024 129 3PY 0.00784 0.00022 0.00149 0.00804 -0.00448 130 3PZ -0.05671 -0.00436 0.00708 0.01062 0.01296 131 4XX -0.00156 -0.00040 0.00088 0.00102 0.00032 132 4YY -0.00003 -0.00006 0.00013 -0.00019 0.00199 133 4ZZ -0.00030 0.00030 -0.00025 0.00009 -0.00154 134 4XY -0.00062 0.00003 -0.00029 -0.00067 0.00138 135 4XZ -0.00308 0.00011 -0.00049 -0.00029 0.00025 136 4YZ -0.00170 -0.00002 -0.00056 -0.00052 -0.00022 137 17 H 1S 0.00250 -0.00174 0.00375 0.00616 -0.00397 138 2S 0.01340 -0.00603 0.01279 0.01316 -0.00026 139 18 H 1S -0.02316 -0.00019 -0.00114 -0.00095 0.00249 140 2S -0.03267 -0.00166 -0.00020 0.00232 0.00193 141 19 O 1S -0.00306 0.00372 -0.00591 0.03096 0.00578 142 2S 0.00767 -0.00729 0.00825 -0.07066 -0.02102 143 2PX 0.03095 -0.05746 0.11570 -0.26687 -0.09650 144 2PY 0.03154 -0.02218 0.04223 -0.09399 -0.00894 145 2PZ 0.00539 0.02145 -0.04809 0.11999 0.03155 146 3S 0.02030 0.02129 -0.02776 -0.05849 0.02857 147 3PX 0.02060 -0.02506 0.05613 -0.15651 -0.05818 148 3PY 0.02583 -0.01653 0.03283 -0.07330 -0.01960 149 3PZ 0.00379 0.00811 -0.02055 0.05228 0.01856 150 4XX 0.00098 -0.00579 0.00927 -0.00138 -0.00753 151 4YY 0.00120 -0.00081 -0.00013 -0.00381 0.00023 152 4ZZ -0.00211 0.00001 -0.00176 0.00226 -0.00341 153 4XY -0.00032 -0.00430 0.00814 -0.01290 0.00509 154 4XZ 0.00139 0.00352 -0.00560 0.00421 0.00181 155 4YZ 0.00120 0.00152 -0.00298 0.00544 -0.00332 156 20 O 1S 0.01245 -0.00109 0.00490 -0.00674 -0.00008 157 2S -0.02642 0.00446 -0.01210 0.01839 -0.01143 158 2PX 0.00796 0.00594 -0.01463 -0.01307 -0.04714 159 2PY -0.00471 -0.02071 0.04596 -0.02911 0.06994 160 2PZ 0.11854 -0.00188 0.00380 0.00477 0.03137 161 3S -0.05255 -0.00359 -0.01122 0.03155 0.03249 162 3PX 0.02161 0.00420 -0.01289 -0.00879 -0.03330 163 3PY 0.00142 -0.01474 0.03571 -0.01944 0.05641 164 3PZ 0.08788 -0.00218 0.00383 0.00489 0.02555 165 4XX -0.00017 0.00008 0.00025 -0.00068 -0.00328 166 4YY 0.00023 0.00135 -0.00162 0.00108 -0.00365 167 4ZZ 0.00502 0.00042 0.00019 0.00083 -0.00328 168 4XY 0.00189 0.00056 -0.00100 0.00125 -0.00618 169 4XZ -0.00190 -0.00009 0.00010 0.00046 -0.00047 170 4YZ -0.00483 -0.00049 0.00127 -0.00148 0.00354 171 21 C 1S -0.00715 -0.00308 0.00579 -0.00779 0.01124 172 2S 0.01916 0.00555 -0.01478 0.01914 -0.03451 173 2PX 0.02193 0.01138 -0.02844 0.03166 -0.02058 174 2PY 0.02990 -0.00176 0.00516 -0.04271 -0.02458 175 2PZ -0.02581 -0.00674 0.01580 -0.02351 0.02115 176 3S 0.02595 0.00985 -0.01173 0.02931 -0.05252 177 3PX 0.01710 0.00953 -0.01603 0.01375 -0.01915 178 3PY 0.02548 -0.00159 0.00392 -0.03521 0.00001 179 3PZ 0.00148 -0.00497 0.00885 -0.02018 0.01797 180 4XX 0.00124 -0.00197 0.00430 -0.00992 -0.00070 181 4YY 0.00231 0.00179 -0.00405 0.01064 0.00488 182 4ZZ -0.00530 -0.00059 0.00117 -0.00320 -0.00150 183 4XY 0.00150 0.00084 -0.00159 0.00406 -0.00165 184 4XZ 0.00062 -0.00016 0.00000 0.00330 -0.00041 185 4YZ 0.00271 0.00003 0.00011 0.00026 0.00278 186 22 H 1S -0.02135 -0.00121 0.00289 -0.00766 -0.00309 187 2S -0.04433 -0.00057 0.00183 -0.00230 0.00426 188 23 H 1S 0.00549 -0.00611 0.01419 -0.02788 -0.00572 189 2S 0.01253 -0.00598 0.01422 -0.04132 0.00386 86 87 88 89 90 86 2PZ 0.41110 87 3S -0.02067 0.33641 88 3PX 0.01504 0.04178 0.05442 89 3PY 0.00733 0.03831 -0.00725 0.08234 90 3PZ 0.15444 0.00505 0.00824 0.00221 0.06708 91 4XX 0.01752 -0.01155 -0.00480 -0.00249 0.00392 92 4YY -0.00146 -0.00364 -0.00080 0.00501 0.00023 93 4ZZ -0.01764 0.00298 0.00271 -0.00380 -0.00499 94 4XY 0.00046 -0.00350 -0.00293 -0.00074 -0.00064 95 4XZ -0.00040 0.00314 0.00182 -0.00068 0.00023 96 4YZ -0.01358 0.00597 0.00007 -0.00035 -0.00459 97 10 H 1S -0.25302 0.11083 0.01345 -0.03586 -0.09139 98 2S -0.21711 0.03416 0.00623 -0.03078 -0.07238 99 11 H 1S -0.00712 -0.04485 -0.02038 0.00085 -0.00886 100 2S -0.01713 -0.04572 -0.02158 0.01064 -0.01394 101 12 H 1S 0.00251 0.04888 -0.00005 0.03218 0.00061 102 2S 0.01302 0.05777 0.00044 0.04612 0.00379 103 13 C 1S 0.00917 0.00941 0.00457 -0.00157 0.00822 104 2S -0.02287 -0.00791 -0.01120 0.00727 -0.00764 105 2PX 0.01351 0.03810 0.02610 -0.01738 0.01312 106 2PY 0.00695 -0.00496 -0.00610 0.00227 0.00356 107 2PZ 0.03366 0.00343 0.03777 -0.02398 0.00079 108 3S -0.04223 0.00632 -0.00982 0.01165 -0.01092 109 3PX -0.00418 0.01686 0.01165 -0.01117 0.00196 110 3PY 0.01278 0.00970 0.00145 0.00520 0.00668 111 3PZ 0.04168 -0.00181 0.01279 -0.00758 0.00530 112 4XX 0.00051 0.00051 0.00131 -0.00066 -0.00027 113 4YY -0.00195 -0.00251 -0.00087 0.00023 -0.00102 114 4ZZ 0.00335 0.00234 0.00060 0.00002 0.00158 115 4XY -0.00013 -0.00153 -0.00096 0.00049 -0.00041 116 4XZ 0.00700 0.00449 0.00332 -0.00174 0.00322 117 4YZ -0.00119 0.00120 -0.00162 0.00109 0.00033 118 14 H 1S -0.01595 -0.02614 -0.00813 0.00541 -0.01468 119 2S -0.03032 -0.02700 -0.00169 0.00164 -0.01868 120 15 H 1S 0.02336 0.02456 0.02909 -0.01827 0.00908 121 2S 0.04583 0.03224 0.03527 -0.02214 0.01870 122 16 C 1S 0.00464 0.01061 0.00088 0.00138 0.00266 123 2S -0.00797 -0.02802 -0.00071 -0.00296 -0.00991 124 2PX -0.00133 -0.01370 -0.00977 0.01170 -0.00499 125 2PY 0.00988 0.00772 0.01480 -0.00238 -0.00088 126 2PZ 0.01074 0.07535 0.00179 0.01712 0.02154 127 3S -0.02211 -0.06839 -0.00767 -0.01690 -0.01555 128 3PX 0.00396 -0.00219 -0.00457 0.00526 -0.00104 129 3PY 0.01030 0.00424 0.00924 0.00242 0.00143 130 3PZ 0.00345 0.03902 0.00106 0.00939 0.00964 131 4XX 0.00080 0.00332 0.00055 0.00029 0.00093 132 4YY -0.00049 0.00113 -0.00048 0.00169 -0.00013 133 4ZZ 0.00025 -0.00232 0.00021 -0.00147 -0.00034 134 4XY -0.00049 -0.00141 -0.00122 0.00141 -0.00060 135 4XZ -0.00004 -0.00085 -0.00041 0.00061 -0.00001 136 4YZ -0.00076 0.00095 -0.00097 0.00042 0.00055 137 17 H 1S 0.00451 0.02355 0.00890 -0.00535 0.00660 138 2S 0.01178 0.04132 0.00861 -0.00208 0.01110 139 18 H 1S -0.00088 0.00606 -0.00432 0.00988 0.00036 140 2S -0.00233 0.01201 -0.00620 0.00848 0.00201 141 19 O 1S -0.01779 0.04088 -0.00224 0.00714 0.00926 142 2S 0.04079 -0.10183 0.00931 -0.01618 -0.02140 143 2PX 0.13534 0.08251 -0.03533 -0.01873 0.05834 144 2PY 0.04002 0.07124 -0.00685 0.04459 0.01322 145 2PZ -0.04785 0.00479 0.12154 0.01476 0.01267 146 3S 0.04289 -0.16129 0.01970 -0.00314 -0.03160 147 3PX 0.06444 0.03680 -0.01047 -0.00992 0.02936 148 3PY 0.03487 0.04953 -0.00782 0.02484 0.01088 149 3PZ -0.04088 0.01283 0.07475 0.00979 0.00596 150 4XX 0.00679 0.00852 0.00091 -0.00283 0.00310 151 4YY 0.00152 0.00239 -0.00130 0.00201 0.00108 152 4ZZ -0.00895 0.00084 -0.00078 -0.00156 -0.00275 153 4XY 0.00709 0.00749 -0.00182 0.00375 0.00281 154 4XZ 0.00532 -0.00306 0.00156 0.00058 0.00305 155 4YZ -0.00093 -0.00134 0.00505 -0.00132 0.00065 156 20 O 1S 0.00556 -0.02014 -0.00338 -0.00810 -0.00135 157 2S -0.01028 0.04188 0.00596 0.01231 0.00470 158 2PX -0.00159 -0.02138 -0.01149 -0.02825 0.02005 159 2PY 0.01297 0.11769 0.01702 0.08222 -0.00967 160 2PZ -0.00903 0.01156 0.01061 0.01988 0.00620 161 3S -0.04352 0.07242 0.02062 0.04690 -0.00839 162 3PX -0.00526 -0.01637 -0.00941 -0.01801 0.01204 163 3PY 0.01162 0.08203 0.01049 0.05836 -0.00595 164 3PZ -0.00850 0.00911 0.00857 0.01588 0.00363 165 4XX 0.00118 0.00036 -0.00044 -0.00203 0.00131 166 4YY 0.00068 -0.00604 -0.00073 -0.00421 0.00076 167 4ZZ 0.00167 -0.00124 -0.00014 -0.00144 -0.00032 168 4XY -0.00048 0.00039 0.00123 -0.00119 -0.00117 169 4XZ -0.00092 0.00026 0.00069 0.00001 -0.00027 170 4YZ 0.00026 0.00085 -0.00079 0.00136 -0.00037 171 21 C 1S 0.00495 0.00768 -0.00446 0.00850 0.00220 172 2S -0.01146 -0.01100 0.00642 -0.02018 -0.00014 173 2PX -0.02107 -0.04655 0.01640 -0.00780 -0.01245 174 2PY 0.03247 -0.01772 -0.03932 -0.02952 0.01589 175 2PZ 0.00366 0.02695 -0.02182 0.00637 -0.00540 176 3S -0.02241 -0.00156 0.00453 -0.02742 -0.00203 177 3PX -0.01509 -0.02005 0.00781 -0.00700 -0.00532 178 3PY 0.03100 -0.00522 -0.01617 -0.00024 0.00870 179 3PZ -0.00174 0.01289 -0.00179 0.00825 0.00003 180 4XX 0.00605 0.00423 -0.00115 0.00006 0.00422 181 4YY -0.00511 -0.00352 0.00586 0.00242 -0.00247 182 4ZZ 0.00139 -0.00022 -0.00534 -0.00123 -0.00124 183 4XY -0.00177 -0.00173 -0.00294 -0.00303 0.00038 184 4XZ -0.00146 0.00224 0.00110 -0.00026 -0.00018 185 4YZ 0.00054 -0.00074 0.00002 0.00267 -0.00120 186 22 H 1S 0.00234 0.00498 -0.02038 -0.00617 -0.00642 187 2S 0.01227 -0.00230 -0.03009 -0.00355 -0.00952 188 23 H 1S 0.01478 0.02395 -0.00368 -0.00304 0.01475 189 2S 0.01465 0.02164 0.00040 0.00429 0.01618 91 92 93 94 95 91 4XX 0.00336 92 4YY -0.00092 0.00183 93 4ZZ -0.00137 -0.00037 0.00221 94 4XY 0.00041 -0.00002 -0.00020 0.00129 95 4XZ -0.00032 0.00032 -0.00026 -0.00052 0.00187 96 4YZ -0.00052 -0.00026 0.00055 -0.00019 0.00018 97 10 H 1S -0.01300 -0.00564 0.01571 -0.00099 -0.00091 98 2S -0.01183 -0.00417 0.01608 -0.00042 -0.00260 99 11 H 1S -0.00091 0.00662 -0.00235 -0.00498 -0.00026 100 2S -0.00252 0.00807 -0.00336 -0.00239 -0.00171 101 12 H 1S -0.00084 0.00041 -0.00056 -0.00177 0.00049 102 2S -0.00114 0.00134 -0.00181 -0.00169 0.00162 103 13 C 1S 0.00029 0.00036 -0.00178 -0.00018 -0.00068 104 2S -0.00099 -0.00105 0.00299 0.00057 0.00157 105 2PX 0.00000 0.00056 -0.00149 -0.00014 -0.00056 106 2PY 0.00016 0.00135 -0.00182 -0.00097 -0.00151 107 2PZ 0.00319 0.00310 -0.00939 -0.00220 -0.00523 108 3S -0.00147 -0.00392 0.00587 -0.00044 0.00038 109 3PX -0.00071 0.00051 -0.00011 0.00018 -0.00013 110 3PY -0.00059 0.00060 -0.00040 -0.00049 -0.00120 111 3PZ 0.00499 0.00147 -0.00792 -0.00130 -0.00015 112 4XX 0.00007 0.00006 -0.00023 0.00003 -0.00024 113 4YY -0.00012 0.00030 -0.00008 -0.00010 -0.00015 114 4ZZ 0.00018 -0.00025 0.00008 -0.00004 0.00045 115 4XY 0.00000 -0.00005 0.00008 0.00002 0.00003 116 4XZ -0.00005 -0.00004 -0.00022 -0.00019 0.00016 117 4YZ -0.00018 0.00012 0.00024 -0.00006 0.00014 118 14 H 1S 0.00060 -0.00026 0.00002 0.00039 -0.00088 119 2S -0.00179 0.00102 0.00133 0.00136 -0.00281 120 15 H 1S 0.00087 0.00016 -0.00272 -0.00073 -0.00064 121 2S 0.00057 0.00020 -0.00311 -0.00107 -0.00041 122 16 C 1S -0.00001 -0.00008 -0.00039 0.00011 0.00041 123 2S 0.00018 0.00016 0.00068 -0.00030 -0.00083 124 2PX 0.00051 0.00038 -0.00089 0.00045 -0.00047 125 2PY 0.00120 -0.00175 0.00040 0.00058 0.00101 126 2PZ -0.00062 0.00114 -0.00082 0.00040 0.00100 127 3S 0.00086 0.00021 0.00135 -0.00073 -0.00303 128 3PX 0.00049 -0.00004 -0.00056 0.00003 -0.00007 129 3PY 0.00086 -0.00179 0.00069 0.00055 0.00053 130 3PZ -0.00143 0.00120 -0.00027 0.00061 0.00098 131 4XX -0.00002 0.00003 -0.00003 -0.00001 0.00007 132 4YY -0.00003 0.00001 -0.00002 -0.00006 0.00006 133 4ZZ 0.00008 -0.00002 -0.00005 0.00010 -0.00004 134 4XY 0.00001 0.00003 -0.00003 0.00000 0.00001 135 4XZ 0.00003 0.00005 -0.00007 0.00016 -0.00005 136 4YZ -0.00008 -0.00008 0.00025 0.00015 0.00018 137 17 H 1S -0.00014 -0.00034 0.00075 -0.00023 0.00079 138 2S 0.00026 -0.00055 0.00013 -0.00052 0.00171 139 18 H 1S 0.00034 0.00016 -0.00005 0.00091 0.00014 140 2S 0.00020 0.00011 0.00001 0.00142 0.00074 141 19 O 1S -0.00577 0.00129 0.00202 -0.00461 0.00427 142 2S 0.01418 -0.00292 -0.00407 0.01038 -0.00959 143 2PX 0.00478 -0.00996 0.00283 0.01006 -0.02524 144 2PY 0.01416 -0.01443 0.00007 -0.01494 -0.00694 145 2PZ -0.03039 0.00548 0.02386 -0.00628 -0.01217 146 3S 0.01453 0.00138 -0.00699 0.01560 -0.01056 147 3PX 0.00083 -0.00611 0.00411 0.00500 -0.01689 148 3PY 0.01067 -0.01026 -0.00056 -0.00884 -0.00517 149 3PZ -0.02112 0.00363 0.01669 -0.00262 -0.01008 150 4XX -0.00006 -0.00040 0.00012 0.00026 -0.00029 151 4YY 0.00075 -0.00067 -0.00004 -0.00110 -0.00014 152 4ZZ -0.00058 0.00009 0.00052 -0.00001 0.00042 153 4XY 0.00021 -0.00027 -0.00021 0.00015 -0.00112 154 4XZ -0.00033 0.00022 0.00011 -0.00023 0.00003 155 4YZ -0.00091 -0.00004 0.00101 -0.00023 -0.00048 156 20 O 1S 0.00008 -0.00084 -0.00046 -0.00009 -0.00015 157 2S -0.00010 0.00115 0.00109 0.00022 0.00052 158 2PX -0.00062 0.00151 0.00144 -0.00661 0.00027 159 2PY 0.00229 -0.00260 -0.00073 0.00335 -0.00098 160 2PZ -0.00058 -0.00143 0.00197 0.00188 -0.00268 161 3S -0.00343 0.00233 0.00317 0.00181 0.00074 162 3PX 0.00018 0.00024 0.00102 -0.00402 0.00048 163 3PY 0.00178 -0.00178 -0.00109 0.00182 -0.00057 164 3PZ -0.00086 -0.00040 0.00150 0.00049 -0.00164 165 4XX -0.00012 0.00016 0.00003 0.00013 -0.00002 166 4YY 0.00007 -0.00009 0.00000 -0.00046 -0.00005 167 4ZZ 0.00031 -0.00019 -0.00009 0.00012 0.00015 168 4XY 0.00030 -0.00051 0.00024 0.00031 -0.00001 169 4XZ -0.00002 -0.00022 0.00015 -0.00003 -0.00005 170 4YZ -0.00006 0.00024 -0.00025 -0.00008 0.00010 171 21 C 1S 0.00015 0.00103 -0.00126 0.00199 -0.00025 172 2S 0.00013 -0.00289 0.00282 -0.00468 0.00015 173 2PX 0.00350 -0.00370 0.00312 -0.00544 -0.00202 174 2PY 0.00217 0.00182 -0.00488 0.00848 -0.00017 175 2PZ -0.00147 0.00285 -0.00239 0.00537 0.00170 176 3S -0.00221 -0.00283 0.00378 -0.00422 0.00203 177 3PX 0.00008 -0.00181 0.00263 -0.00238 -0.00103 178 3PY 0.00420 -0.00077 -0.00319 0.00289 -0.00131 179 3PZ -0.00242 0.00131 0.00090 0.00185 -0.00210 180 4XX -0.00029 -0.00009 0.00017 -0.00001 -0.00091 181 4YY -0.00054 0.00027 0.00053 0.00003 0.00003 182 4ZZ 0.00103 -0.00007 -0.00096 0.00019 0.00076 183 4XY -0.00005 0.00042 -0.00044 0.00022 0.00083 184 4XZ -0.00063 0.00023 0.00025 0.00033 0.00024 185 4YZ 0.00099 -0.00035 -0.00043 -0.00045 0.00031 186 22 H 1S 0.00245 0.00013 -0.00287 0.00122 0.00299 187 2S 0.00636 0.00052 -0.00682 0.00213 0.00594 188 23 H 1S -0.00282 0.00036 0.00079 0.00053 -0.00162 189 2S -0.00397 0.00066 0.00210 0.00107 -0.00432 96 97 98 99 100 96 4YZ 0.00104 97 10 H 1S 0.01062 0.22184 98 2S 0.00864 0.17495 0.16283 99 11 H 1S -0.00339 -0.01629 -0.01795 0.21819 100 2S -0.00252 -0.01948 -0.02112 0.17494 0.16159 101 12 H 1S -0.00090 -0.00622 -0.01246 0.00069 -0.00193 102 2S -0.00130 -0.01824 -0.02491 -0.00193 -0.00005 103 13 C 1S -0.00021 -0.00604 -0.00814 0.00909 0.00932 104 2S 0.00060 0.01227 0.02021 -0.01899 -0.01884 105 2PX -0.00067 -0.00312 -0.01075 -0.00247 -0.00454 106 2PY 0.00011 -0.00863 -0.01126 0.02699 0.05316 107 2PZ -0.00060 -0.03154 -0.06317 0.02324 0.04899 108 3S 0.00161 0.03359 0.04504 -0.05104 -0.04957 109 3PX 0.00006 0.00593 0.00119 -0.00104 -0.00111 110 3PY -0.00046 -0.00716 -0.00784 0.00614 0.01690 111 3PZ -0.00087 -0.03760 -0.05671 0.01939 0.02845 112 4XX 0.00001 -0.00052 -0.00156 -0.00157 -0.00084 113 4YY -0.00004 -0.00001 -0.00003 0.00623 0.00688 114 4ZZ -0.00005 -0.00062 -0.00030 -0.00179 -0.00434 115 4XY 0.00003 0.00025 0.00062 -0.00042 -0.00031 116 4XZ -0.00020 -0.00241 -0.00308 -0.00017 -0.00005 117 4YZ -0.00005 0.00090 0.00170 0.00551 0.00302 118 14 H 1S 0.00073 0.00340 0.00250 -0.01155 -0.00804 119 2S 0.00084 0.01380 0.01340 -0.00962 -0.00362 120 15 H 1S -0.00068 -0.01086 -0.02316 -0.01311 -0.01041 121 2S -0.00129 -0.01936 -0.03267 -0.01254 -0.00952 122 16 C 1S 0.00004 -0.00103 -0.00250 -0.00704 -0.00832 123 2S -0.00050 0.00055 0.00183 0.01404 0.01802 124 2PX 0.00030 -0.00092 0.00307 0.00053 0.00081 125 2PY -0.00080 -0.00127 -0.00294 -0.03513 -0.05862 126 2PZ 0.00097 -0.00031 -0.00208 -0.00453 -0.02083 127 3S -0.00134 0.00605 0.01343 0.04543 0.04394 128 3PX -0.00017 -0.00232 -0.00220 0.00092 0.00111 129 3PY -0.00055 -0.00204 0.00021 -0.03582 -0.04596 130 3PZ 0.00117 0.00205 0.00176 -0.00186 -0.00676 131 4XX 0.00000 -0.00011 -0.00042 -0.00063 -0.00190 132 4YY -0.00004 -0.00025 -0.00023 -0.00006 0.00051 133 4ZZ 0.00008 0.00013 0.00016 -0.00017 0.00002 134 4XY 0.00002 -0.00016 0.00018 0.00023 0.00030 135 4XZ 0.00019 0.00018 0.00096 0.00003 -0.00004 136 4YZ 0.00011 0.00108 0.00207 -0.00184 -0.00262 137 17 H 1S -0.00046 0.00034 -0.00301 -0.00652 -0.01580 138 2S -0.00083 -0.00344 -0.01101 -0.01109 -0.02033 139 18 H 1S 0.00069 0.00209 0.00613 -0.00589 -0.01547 140 2S 0.00157 0.00483 0.00877 -0.01208 -0.02102 141 19 O 1S 0.00215 0.01256 0.01245 0.00172 -0.00532 142 2S -0.00477 -0.02757 -0.02642 -0.00395 0.01031 143 2PX -0.00648 0.00101 0.00796 -0.01257 -0.01449 144 2PY 0.00728 0.00831 0.00471 0.00546 -0.02173 145 2PZ -0.00158 0.06436 0.11853 -0.00302 -0.00420 146 3S -0.00873 -0.06159 -0.05255 -0.00380 0.02418 147 3PX -0.00349 0.01121 0.02161 -0.00974 -0.01041 148 3PY 0.00418 0.00314 -0.00142 0.00420 -0.01408 149 3PZ -0.00136 0.05342 0.08788 -0.00007 0.00059 150 4XX -0.00022 0.00138 -0.00017 -0.00110 -0.00164 151 4YY 0.00054 -0.00007 0.00023 0.00128 -0.00067 152 4ZZ 0.00035 0.00561 0.00502 -0.00011 -0.00030 153 4XY -0.00015 -0.00167 -0.00189 0.00011 0.00039 154 4XZ -0.00025 -0.00447 -0.00190 0.00006 -0.00028 155 4YZ -0.00004 0.00261 0.00483 -0.00090 -0.00125 156 20 O 1S -0.00020 -0.00256 -0.00306 0.00023 -0.00077 157 2S 0.00037 0.00643 0.00767 -0.00182 -0.00013 158 2PX 0.00322 0.01344 0.03095 -0.00875 -0.02469 159 2PY -0.00140 -0.01108 -0.03154 0.01135 0.01730 160 2PZ -0.00172 -0.00172 0.00539 0.00543 -0.00037 161 3S 0.00041 0.01878 0.02030 -0.00102 0.00655 162 3PX 0.00164 0.00890 0.02060 -0.00743 -0.01886 163 3PY -0.00092 -0.01046 -0.02583 0.01042 0.01470 164 3PZ -0.00148 -0.00066 0.00379 0.00472 -0.00033 165 4XX 0.00009 0.00053 0.00098 -0.00054 -0.00078 166 4YY 0.00017 0.00028 0.00120 -0.00042 -0.00098 167 4ZZ -0.00028 -0.00111 -0.00211 -0.00047 -0.00064 168 4XY -0.00014 0.00111 0.00032 -0.00061 -0.00065 169 4XZ 0.00022 0.00115 0.00139 0.00011 0.00008 170 4YZ 0.00002 -0.00068 -0.00120 0.00042 0.00094 171 21 C 1S -0.00092 -0.00579 -0.00715 0.00073 0.00353 172 2S 0.00220 0.01550 0.01916 -0.00276 -0.01131 173 2PX 0.00298 0.01447 0.02193 -0.00011 -0.00830 174 2PY -0.00440 -0.02634 -0.02990 -0.00447 0.00241 175 2PZ -0.00158 -0.01194 -0.02581 0.00364 0.01294 176 3S 0.00217 0.02596 0.02595 -0.00574 -0.01507 177 3PX 0.00113 0.01227 0.01710 -0.00090 -0.00509 178 3PY -0.00214 -0.02370 -0.02548 0.00105 0.00195 179 3PZ -0.00105 0.00102 0.00148 0.00169 0.00515 180 4XX -0.00016 -0.00039 0.00124 -0.00050 -0.00103 181 4YY -0.00009 0.00121 0.00231 0.00032 0.00102 182 4ZZ 0.00016 -0.00252 -0.00530 0.00020 0.00058 183 4XY -0.00004 -0.00084 -0.00150 -0.00019 -0.00010 184 4XZ -0.00017 0.00092 0.00062 -0.00032 0.00005 185 4YZ 0.00023 -0.00187 -0.00271 0.00055 -0.00021 186 22 H 1S 0.00058 -0.00900 -0.02135 0.00142 0.00404 187 2S 0.00076 -0.02504 -0.04433 0.00336 0.00884 188 23 H 1S -0.00104 0.00145 0.00549 -0.00241 -0.00353 189 2S -0.00172 0.00299 0.01253 -0.00154 -0.00168 101 102 103 104 105 101 12 H 1S 0.21819 102 2S 0.17494 0.16159 103 13 C 1S -0.00704 -0.00832 2.05154 104 2S 0.01404 0.01802 -0.05380 0.30601 105 2PX 0.00053 0.00082 0.00053 0.00078 0.41276 106 2PY 0.03513 0.05862 0.00223 -0.00188 0.00173 107 2PZ -0.00453 -0.02083 -0.00316 0.00328 0.00173 108 3S 0.04543 0.04394 -0.18745 0.28606 -0.00722 109 3PX 0.00092 0.00111 0.00179 -0.00203 0.18595 110 3PY 0.03582 0.04596 -0.00057 -0.00364 -0.00086 111 3PZ -0.00186 -0.00676 0.00137 0.00354 -0.00241 112 4XX -0.00063 -0.00190 -0.01814 0.00083 -0.00301 113 4YY -0.00006 0.00051 -0.01548 -0.00521 0.00013 114 4ZZ -0.00017 0.00002 -0.01597 -0.00412 0.00293 115 4XY -0.00023 -0.00030 -0.00009 0.00008 -0.01564 116 4XZ 0.00003 -0.00004 -0.00031 0.00081 0.01918 117 4YZ 0.00184 0.00262 0.00174 -0.00350 -0.00024 118 14 H 1S -0.00652 -0.01580 -0.05362 0.10275 -0.22736 119 2S -0.01109 -0.02033 -0.00534 0.01864 -0.19538 120 15 H 1S -0.00589 -0.01547 -0.05379 0.10515 0.21285 121 2S -0.01208 -0.02102 -0.00797 0.02498 0.18939 122 16 C 1S 0.00909 0.00932 0.01065 -0.02006 -0.00120 123 2S -0.01899 -0.01884 -0.02006 0.03137 0.00256 124 2PX -0.00247 -0.00454 -0.00120 0.00256 0.00004 125 2PY -0.02699 -0.05316 0.06231 -0.12701 0.00100 126 2PZ 0.02324 0.04899 0.00423 -0.00788 -0.00478 127 3S -0.05104 -0.04957 0.00323 0.01290 0.00779 128 3PX -0.00104 -0.00111 -0.00004 0.00044 -0.00240 129 3PY -0.00614 -0.01690 0.01352 -0.03983 0.00039 130 3PZ 0.01939 0.02845 0.00384 -0.00889 -0.00252 131 4XX -0.00157 -0.00084 0.00233 -0.00541 -0.00023 132 4YY 0.00623 0.00688 -0.00690 0.01191 0.00027 133 4ZZ -0.00179 -0.00434 0.00200 -0.00471 -0.00005 134 4XY 0.00042 0.00031 -0.00008 0.00020 -0.01157 135 4XZ -0.00017 -0.00005 -0.00016 0.00034 -0.00027 136 4YZ -0.00551 -0.00302 0.00032 -0.00028 -0.00023 137 17 H 1S -0.01155 -0.00804 0.00908 -0.02193 0.01958 138 2S -0.00962 -0.00362 0.01100 -0.02277 0.03713 139 18 H 1S -0.01311 -0.01041 0.00759 -0.01870 -0.01962 140 2S -0.01254 -0.00952 0.00901 -0.01931 -0.03850 141 19 O 1S 0.00023 -0.00077 -0.00081 0.00140 -0.00324 142 2S -0.00182 -0.00013 0.00236 -0.00289 0.00727 143 2PX -0.00875 -0.02469 0.00478 -0.01640 0.01337 144 2PY -0.01135 -0.01730 -0.00076 -0.00279 -0.00522 145 2PZ 0.00543 -0.00036 0.00316 -0.01367 0.02170 146 3S -0.00102 0.00655 0.00081 -0.00737 0.01566 147 3PX -0.00743 -0.01886 0.00184 -0.01121 0.00755 148 3PY -0.01042 -0.01470 -0.00014 -0.00355 0.00121 149 3PZ 0.00472 -0.00033 0.00137 -0.00830 0.01355 150 4XX -0.00054 -0.00078 0.00034 -0.00064 0.00069 151 4YY -0.00042 -0.00098 0.00021 -0.00014 0.00033 152 4ZZ -0.00047 -0.00064 -0.00008 0.00099 -0.00103 153 4XY 0.00061 0.00065 0.00015 -0.00074 0.00038 154 4XZ 0.00011 0.00008 -0.00016 0.00003 -0.00121 155 4YZ -0.00042 -0.00094 0.00019 -0.00071 0.00138 156 20 O 1S 0.00172 -0.00532 0.00050 -0.00106 -0.00045 157 2S -0.00395 0.01031 -0.00045 0.00165 0.00026 158 2PX -0.01257 -0.01449 -0.00323 0.00572 0.00132 159 2PY -0.00546 0.02173 0.00002 0.00013 -0.00394 160 2PZ -0.00302 -0.00420 -0.00296 0.00625 -0.00735 161 3S -0.00380 0.02418 -0.00525 0.00947 0.00527 162 3PX -0.00974 -0.01041 -0.00337 0.00717 0.00247 163 3PY -0.00420 0.01408 0.00097 -0.00042 -0.00453 164 3PZ -0.00007 0.00059 -0.00312 0.00530 -0.00678 165 4XX -0.00110 -0.00164 0.00037 -0.00011 -0.00076 166 4YY 0.00128 -0.00067 0.00025 -0.00027 0.00010 167 4ZZ -0.00011 -0.00030 0.00034 -0.00018 -0.00018 168 4XY -0.00011 -0.00039 0.00008 -0.00012 -0.00019 169 4XZ 0.00006 -0.00028 0.00001 0.00004 -0.00022 170 4YZ 0.00090 0.00125 0.00017 -0.00013 -0.00002 171 21 C 1S 0.00073 0.00353 -0.00064 0.00116 -0.00365 172 2S -0.00276 -0.01131 0.00102 -0.00333 0.00929 173 2PX -0.00011 -0.00830 0.00114 -0.00360 0.00722 174 2PY 0.00447 -0.00241 0.00043 0.00061 -0.00353 175 2PZ 0.00364 0.01294 0.00373 -0.00581 0.01948 176 3S -0.00574 -0.01507 0.00328 -0.00301 0.01420 177 3PX -0.00090 -0.00509 -0.00010 0.00186 -0.00647 178 3PY -0.00105 -0.00195 0.00148 -0.00201 0.00329 179 3PZ 0.00169 0.00515 0.00235 -0.00368 0.01752 180 4XX -0.00050 -0.00103 -0.00040 0.00010 -0.00094 181 4YY 0.00032 0.00102 -0.00015 0.00022 -0.00034 182 4ZZ 0.00020 0.00058 0.00018 -0.00016 0.00053 183 4XY 0.00019 0.00010 -0.00011 0.00062 -0.00003 184 4XZ -0.00032 0.00005 -0.00014 0.00016 -0.00065 185 4YZ -0.00055 0.00021 -0.00022 0.00050 -0.00040 186 22 H 1S 0.00142 0.00404 0.00271 -0.00427 0.00924 187 2S 0.00336 0.00884 0.00032 -0.00009 -0.00785 188 23 H 1S -0.00241 -0.00353 -0.00120 0.00158 -0.00481 189 2S -0.00154 -0.00168 -0.00199 0.00328 -0.01078 106 107 108 109 110 106 2PY 0.38130 107 2PZ -0.00898 0.38501 108 3S 0.00475 -0.03192 0.30554 109 3PX 0.00109 -0.00060 -0.00641 0.08490 110 3PY 0.17520 -0.00427 0.00287 0.00022 0.08708 111 3PZ -0.00507 0.18467 -0.01986 -0.00271 -0.00460 112 4XX -0.01098 0.01520 0.00074 -0.00139 -0.00469 113 4YY 0.01559 -0.00009 -0.00444 0.00009 0.00628 114 4ZZ -0.00820 -0.01088 -0.00219 0.00130 -0.00327 115 4XY -0.00040 -0.00017 0.00055 -0.00708 -0.00008 116 4XZ -0.00008 0.00271 0.00067 0.00841 -0.00039 117 4YZ 0.00149 -0.01115 -0.00290 0.00002 0.00109 118 14 H 1S -0.09234 0.10876 0.09101 -0.10334 -0.04146 119 2S -0.07466 0.09645 0.00721 -0.08625 -0.02894 120 15 H 1S -0.08997 0.13583 0.08382 0.09415 -0.04358 121 2S -0.07452 0.12248 0.00630 0.08407 -0.03491 122 16 C 1S -0.06231 0.00423 0.00323 -0.00004 -0.01352 123 2S 0.12701 -0.00789 0.01290 0.00044 0.03983 124 2PX -0.00101 -0.00478 0.00779 -0.00240 -0.00040 125 2PY -0.31593 -0.00511 -0.12945 0.00091 -0.14926 126 2PZ 0.00512 0.01504 -0.00819 -0.00032 0.01851 127 3S 0.12945 -0.00820 -0.00339 0.00256 0.03489 128 3PX -0.00091 -0.00032 0.00256 -0.00241 -0.00017 129 3PY -0.14926 -0.01851 -0.03489 0.00017 -0.06863 130 3PZ 0.00394 -0.00368 -0.01120 0.00082 0.01069 131 4XX -0.00731 0.00085 -0.00602 -0.00001 -0.00307 132 4YY 0.00849 0.00021 0.01302 0.00002 0.00467 133 4ZZ -0.00824 0.00152 -0.00545 -0.00007 -0.00445 134 4XY 0.00019 -0.00041 0.00073 -0.00534 0.00016 135 4XZ 0.00014 -0.00080 0.00078 -0.00008 0.00001 136 4YZ 0.00024 -0.01042 -0.00034 -0.00003 -0.00012 137 17 H 1S -0.02899 -0.00456 -0.03357 0.01021 -0.01686 138 2S -0.05132 -0.00343 -0.03142 0.01687 -0.02324 139 18 H 1S -0.02873 -0.01318 -0.02322 -0.00924 -0.01580 140 2S -0.05198 -0.01488 -0.02112 -0.01704 -0.02205 141 19 O 1S -0.00141 -0.00342 0.00971 -0.00213 -0.00154 142 2S 0.00427 0.00369 -0.01962 0.00505 0.00342 143 2PX 0.00542 0.01499 0.00135 0.00325 0.01696 144 2PY -0.00520 0.00420 0.03636 -0.01463 -0.00680 145 2PZ 0.00598 -0.00501 0.00327 0.01380 0.03240 146 3S 0.00270 0.03214 -0.03687 0.00947 0.00214 147 3PX 0.00185 0.01573 0.00372 0.00201 0.01119 148 3PY -0.00367 0.00977 0.02137 -0.00794 -0.00534 149 3PZ 0.00504 -0.00633 0.00365 0.00936 0.02288 150 4XX 0.00068 0.00005 -0.00052 0.00032 0.00076 151 4YY 0.00041 -0.00077 0.00197 -0.00048 -0.00020 152 4ZZ -0.00009 -0.00314 0.00101 -0.00013 -0.00011 153 4XY 0.00052 0.00116 0.00013 -0.00021 0.00086 154 4XZ -0.00018 0.00013 0.00013 -0.00067 0.00041 155 4YZ 0.00037 -0.00027 -0.00009 0.00076 0.00133 156 20 O 1S 0.00007 0.00155 -0.00237 0.00065 -0.00037 157 2S 0.00151 -0.00181 0.00621 -0.00232 0.00187 158 2PX -0.00213 -0.00836 0.02780 0.00097 -0.00897 159 2PY 0.00488 0.00491 -0.00445 -0.01059 0.00445 160 2PZ 0.00101 0.00100 0.00667 -0.00942 -0.00997 161 3S -0.00707 -0.02017 0.01570 -0.00197 -0.00168 162 3PX -0.00426 -0.01229 0.02332 0.00046 -0.00916 163 3PY 0.00433 0.00614 -0.00467 -0.00837 0.00267 164 3PZ 0.00244 0.00043 0.00769 -0.00725 -0.00574 165 4XX 0.00031 0.00054 -0.00028 -0.00015 0.00008 166 4YY 0.00063 0.00053 0.00030 0.00043 0.00036 167 4ZZ 0.00072 0.00035 -0.00069 -0.00014 0.00037 168 4XY -0.00016 0.00024 -0.00041 -0.00019 0.00025 169 4XZ -0.00024 -0.00001 0.00000 -0.00011 -0.00040 170 4YZ -0.00010 0.00015 -0.00011 0.00018 0.00027 171 21 C 1S 0.00058 0.00151 0.00170 -0.00193 -0.00077 172 2S -0.00137 -0.00371 0.00157 0.00337 0.00099 173 2PX -0.00247 -0.00523 0.00308 0.00262 -0.00072 174 2PY 0.00084 0.00545 -0.01255 0.00063 -0.00262 175 2PZ 0.00420 -0.00575 -0.02454 0.00958 0.00623 176 3S -0.00399 -0.00877 0.00278 0.00660 -0.00136 177 3PX 0.00252 -0.00191 0.00637 -0.00291 0.00144 178 3PY 0.00147 0.00475 -0.00633 0.00017 -0.00115 179 3PZ 0.00411 -0.00655 -0.00634 0.00768 0.00492 180 4XX 0.00068 0.00045 0.00189 -0.00058 0.00054 181 4YY 0.00006 -0.00026 -0.00039 -0.00013 0.00026 182 4ZZ -0.00030 -0.00039 -0.00168 0.00036 -0.00062 183 4XY -0.00012 -0.00032 -0.00030 0.00023 -0.00115 184 4XZ 0.00008 -0.00009 -0.00070 -0.00018 0.00028 185 4YZ -0.00012 -0.00008 0.00091 -0.00073 -0.00106 186 22 H 1S -0.00113 -0.00208 -0.01646 0.00455 0.00082 187 2S -0.00092 0.00569 -0.01820 -0.00275 -0.00195 188 23 H 1S 0.00151 0.00278 0.00667 -0.00259 0.00143 189 2S 0.00552 0.00282 0.01125 -0.00550 0.00422 111 112 113 114 115 111 3PZ 0.09966 112 4XX 0.00708 0.00112 113 4YY -0.00038 -0.00039 0.00123 114 4ZZ -0.00452 -0.00008 -0.00030 0.00093 115 4XY -0.00001 0.00012 -0.00003 -0.00010 0.00093 116 4XZ 0.00132 -0.00008 0.00002 0.00008 -0.00071 117 4YZ -0.00560 -0.00052 0.00023 0.00035 0.00001 118 14 H 1S 0.05389 0.00914 -0.00542 -0.00381 0.00923 119 2S 0.04085 0.00779 -0.00374 -0.00295 0.00850 120 15 H 1S 0.06521 0.00670 -0.00521 -0.00128 -0.00846 121 2S 0.05817 0.00550 -0.00370 -0.00039 -0.00804 122 16 C 1S 0.00384 0.00233 -0.00690 0.00200 0.00008 123 2S -0.00889 -0.00541 0.01191 -0.00471 -0.00020 124 2PX -0.00252 -0.00023 0.00027 -0.00005 0.01157 125 2PY -0.00394 0.00731 -0.00849 0.00824 0.00019 126 2PZ -0.00368 0.00085 0.00021 0.00152 0.00041 127 3S -0.01120 -0.00602 0.01302 -0.00545 -0.00073 128 3PX 0.00082 -0.00001 0.00002 -0.00007 0.00534 129 3PY -0.01069 0.00307 -0.00467 0.00445 0.00016 130 3PZ -0.00839 -0.00005 0.00039 0.00108 0.00008 131 4XX -0.00005 0.00021 -0.00011 0.00026 -0.00006 132 4YY 0.00039 -0.00011 -0.00003 -0.00024 -0.00002 133 4ZZ 0.00108 0.00026 -0.00024 0.00015 0.00009 134 4XY -0.00008 0.00006 0.00002 -0.00009 0.00087 135 4XZ -0.00052 -0.00004 0.00005 0.00001 0.00055 136 4YZ -0.00538 -0.00042 0.00008 0.00033 0.00002 137 17 H 1S -0.00681 -0.00017 0.00190 0.00116 -0.00703 138 2S -0.00100 0.00084 -0.00132 0.00229 -0.00672 139 18 H 1S -0.01221 -0.00028 0.00233 0.00096 0.00680 140 2S -0.01042 0.00098 -0.00083 0.00190 0.00690 141 19 O 1S -0.00242 -0.00020 -0.00008 0.00034 0.00011 142 2S 0.00452 0.00030 0.00015 -0.00067 -0.00024 143 2PX -0.02304 0.00164 -0.00041 -0.00167 -0.00037 144 2PY 0.01199 0.00000 -0.00056 0.00028 0.00015 145 2PZ -0.06827 0.00069 0.00017 -0.00101 -0.00055 146 3S 0.01993 0.00134 0.00073 -0.00167 -0.00055 147 3PX -0.01717 0.00136 -0.00012 -0.00143 -0.00016 148 3PY 0.01244 0.00021 -0.00035 0.00008 0.00000 149 3PZ -0.05037 0.00044 0.00028 -0.00102 -0.00038 150 4XX -0.00045 -0.00001 -0.00006 0.00008 0.00000 151 4YY 0.00040 -0.00008 0.00000 0.00005 -0.00002 152 4ZZ -0.00202 -0.00009 0.00000 0.00002 0.00003 153 4XY -0.00019 0.00009 0.00001 -0.00010 -0.00004 154 4XZ -0.00048 0.00002 -0.00004 0.00003 0.00005 155 4YZ -0.00262 0.00003 -0.00003 -0.00001 -0.00003 156 20 O 1S 0.00203 0.00012 -0.00006 -0.00009 -0.00015 157 2S -0.00469 -0.00040 -0.00001 0.00011 0.00039 158 2PX -0.00512 -0.00037 -0.00118 0.00060 0.00054 159 2PY 0.01502 0.00005 0.00062 -0.00073 0.00015 160 2PZ 0.01360 0.00004 -0.00083 -0.00058 0.00119 161 3S -0.01648 -0.00096 0.00016 0.00036 0.00035 162 3PX -0.00467 -0.00054 -0.00087 0.00060 0.00027 163 3PY 0.01312 0.00008 0.00053 -0.00064 0.00001 164 3PZ 0.00908 -0.00005 -0.00053 -0.00045 0.00087 165 4XX 0.00016 0.00002 -0.00005 0.00000 0.00008 166 4YY -0.00033 0.00001 -0.00002 0.00002 0.00001 167 4ZZ 0.00081 0.00000 0.00000 0.00000 -0.00002 168 4XY 0.00015 0.00001 0.00000 0.00001 0.00002 169 4XZ 0.00011 0.00001 -0.00001 -0.00001 -0.00002 170 4YZ -0.00020 -0.00001 0.00006 -0.00001 -0.00006 171 21 C 1S 0.00096 -0.00017 0.00003 -0.00012 0.00015 172 2S -0.00470 -0.00004 -0.00040 0.00034 -0.00010 173 2PX -0.00589 0.00015 -0.00045 0.00035 -0.00023 174 2PY 0.00778 0.00030 -0.00016 -0.00019 0.00027 175 2PZ 0.00036 0.00041 0.00018 -0.00026 -0.00081 176 3S -0.00684 -0.00024 -0.00048 0.00055 -0.00010 177 3PX -0.00426 0.00006 -0.00009 -0.00014 0.00005 178 3PY 0.00867 0.00010 0.00003 -0.00012 -0.00025 179 3PZ -0.00731 -0.00006 0.00012 -0.00028 -0.00037 180 4XX -0.00109 0.00002 -0.00002 -0.00007 0.00004 181 4YY -0.00071 -0.00002 0.00003 -0.00002 0.00003 182 4ZZ 0.00194 0.00000 0.00002 0.00007 -0.00007 183 4XY 0.00124 -0.00006 -0.00003 0.00006 0.00001 184 4XZ -0.00028 0.00002 0.00000 -0.00001 0.00002 185 4YZ 0.00235 -0.00004 -0.00003 0.00004 0.00002 186 22 H 1S 0.00558 0.00036 -0.00008 0.00017 -0.00055 187 2S 0.01799 0.00049 0.00014 0.00024 -0.00042 188 23 H 1S -0.00268 -0.00005 0.00002 -0.00028 0.00026 189 2S -0.00708 0.00002 0.00015 -0.00072 0.00033 116 117 118 119 120 116 4XZ 0.00129 117 4YZ -0.00011 0.00085 118 14 H 1S -0.01025 -0.00491 0.21466 119 2S -0.01026 -0.00367 0.16527 0.15501 120 15 H 1S 0.01175 -0.00603 -0.02493 -0.04824 0.21534 121 2S 0.01094 -0.00493 -0.04766 -0.04974 0.17001 122 16 C 1S -0.00016 -0.00032 0.00908 0.01100 0.00759 123 2S 0.00034 0.00028 -0.02193 -0.02277 -0.01870 124 2PX -0.00027 0.00023 0.01958 0.03713 -0.01962 125 2PY -0.00014 0.00024 0.02899 0.05132 0.02873 126 2PZ -0.00080 0.01042 -0.00456 -0.00343 -0.01318 127 3S 0.00078 0.00034 -0.03358 -0.03142 -0.02322 128 3PX -0.00008 0.00003 0.01021 0.01687 -0.00924 129 3PY -0.00001 -0.00012 0.01686 0.02324 0.01580 130 3PZ -0.00052 0.00538 -0.00681 -0.00100 -0.01221 131 4XX -0.00004 0.00042 -0.00017 0.00084 -0.00028 132 4YY 0.00005 -0.00008 0.00190 -0.00132 0.00233 133 4ZZ 0.00001 -0.00033 0.00116 0.00229 0.00096 134 4XY -0.00055 0.00002 0.00703 0.00672 -0.00680 135 4XZ 0.00000 0.00010 0.00089 0.00174 -0.00135 136 4YZ -0.00010 0.00056 -0.00308 -0.00263 -0.00413 137 17 H 1S 0.00089 0.00308 -0.02550 -0.02904 0.01572 138 2S 0.00174 0.00263 -0.02904 -0.03502 0.02908 139 18 H 1S -0.00135 0.00413 0.01572 0.02908 -0.02796 140 2S -0.00245 0.00367 0.03051 0.04104 -0.03219 141 19 O 1S 0.00006 0.00013 0.00103 -0.00377 -0.00141 142 2S -0.00004 -0.00014 -0.00336 0.00535 0.00169 143 2PX 0.00008 -0.00038 -0.00260 0.02323 0.00441 144 2PY 0.00056 -0.00040 0.00227 -0.03100 0.00105 145 2PZ 0.00109 0.00079 -0.01201 0.05103 0.00383 146 3S -0.00029 -0.00159 0.00041 0.01757 0.01307 147 3PX -0.00028 -0.00069 0.00192 0.02292 0.00405 148 3PY 0.00062 -0.00052 0.00043 -0.02193 0.00499 149 3PZ 0.00018 0.00075 -0.00759 0.03768 -0.00005 150 4XX 0.00022 0.00001 -0.00095 -0.00056 0.00044 151 4YY 0.00004 0.00005 -0.00072 -0.00271 -0.00019 152 4ZZ -0.00017 0.00011 0.00028 0.00064 -0.00145 153 4XY 0.00000 -0.00003 0.00002 0.00052 0.00018 154 4XZ 0.00002 -0.00001 0.00070 0.00103 -0.00034 155 4YZ 0.00010 0.00001 -0.00079 0.00165 0.00042 156 20 O 1S 0.00003 -0.00019 0.00044 -0.00017 0.00027 157 2S -0.00008 0.00022 -0.00061 0.00111 -0.00065 158 2PX 0.00051 0.00070 -0.00258 -0.01760 0.00015 159 2PY -0.00026 -0.00001 0.00222 -0.00904 -0.00219 160 2PZ -0.00039 0.00032 0.00350 -0.01747 -0.00387 161 3S -0.00008 0.00158 -0.00501 -0.00371 -0.00194 162 3PX 0.00043 0.00076 -0.00384 -0.01811 0.00028 163 3PY -0.00015 -0.00024 0.00247 -0.00676 -0.00135 164 3PZ -0.00039 0.00019 0.00294 -0.01229 -0.00357 165 4XX -0.00005 -0.00002 0.00055 0.00076 -0.00039 166 4YY 0.00003 -0.00005 -0.00006 0.00046 0.00011 167 4ZZ 0.00003 -0.00011 0.00003 -0.00025 0.00012 168 4XY -0.00002 -0.00006 0.00026 0.00059 0.00006 169 4XZ -0.00001 0.00001 0.00007 -0.00028 -0.00004 170 4YZ -0.00002 0.00000 0.00000 0.00053 0.00003 171 21 C 1S -0.00038 0.00004 0.00202 0.00138 -0.00148 172 2S 0.00079 -0.00002 -0.00552 -0.00460 0.00355 173 2PX 0.00074 0.00001 -0.00365 -0.00342 0.00277 174 2PY -0.00068 -0.00035 0.00404 0.00624 -0.00100 175 2PZ 0.00079 0.00024 -0.00934 0.00007 0.00485 176 3S 0.00115 -0.00009 -0.00886 -0.00788 0.00528 177 3PX -0.00020 -0.00001 0.00377 0.00289 -0.00304 178 3PY 0.00000 -0.00026 -0.00180 -0.00544 0.00225 179 3PZ 0.00054 0.00023 -0.01049 -0.00197 0.00347 180 4XX -0.00005 0.00001 0.00042 0.00056 -0.00050 181 4YY -0.00002 0.00001 0.00007 0.00095 -0.00025 182 4ZZ 0.00004 -0.00003 -0.00023 -0.00137 0.00028 183 4XY 0.00001 0.00001 -0.00019 -0.00144 0.00012 184 4XZ -0.00004 0.00000 0.00042 0.00098 -0.00030 185 4YZ 0.00004 0.00000 -0.00002 -0.00304 0.00004 186 22 H 1S 0.00060 0.00000 -0.00344 -0.00259 0.00362 187 2S -0.00009 -0.00018 0.00721 -0.00019 -0.00035 188 23 H 1S -0.00039 0.00002 0.00225 0.00273 -0.00207 189 2S -0.00090 0.00011 0.00548 0.00779 -0.00580 121 122 123 124 125 121 2S 0.15203 122 16 C 1S 0.00901 2.05154 123 2S -0.01931 -0.05380 0.30601 124 2PX -0.03850 0.00053 0.00078 0.41276 125 2PY 0.05198 -0.00223 0.00188 -0.00173 0.38130 126 2PZ -0.01489 -0.00316 0.00328 0.00173 0.00898 127 3S -0.02112 -0.18745 0.28606 -0.00722 -0.00475 128 3PX -0.01704 0.00179 -0.00203 0.18595 -0.00109 129 3PY 0.02205 0.00057 0.00364 0.00086 0.17520 130 3PZ -0.01042 0.00137 0.00354 -0.00241 0.00507 131 4XX 0.00098 -0.01814 0.00083 -0.00301 0.01098 132 4YY -0.00083 -0.01548 -0.00521 0.00013 -0.01559 133 4ZZ 0.00190 -0.01597 -0.00412 0.00293 0.00820 134 4XY -0.00690 0.00009 -0.00008 0.01564 -0.00040 135 4XZ -0.00245 -0.00031 0.00081 0.01918 0.00008 136 4YZ -0.00367 -0.00174 0.00350 0.00024 0.00149 137 17 H 1S 0.03051 -0.05362 0.10275 -0.22736 0.09234 138 2S 0.04104 -0.00534 0.01864 -0.19538 0.07466 139 18 H 1S -0.03219 -0.05379 0.10515 0.21285 0.08997 140 2S -0.03528 -0.00797 0.02498 0.18939 0.07452 141 19 O 1S -0.00158 0.00050 -0.00106 -0.00045 -0.00007 142 2S 0.00194 -0.00045 0.00165 0.00026 -0.00151 143 2PX 0.00994 -0.00323 0.00572 0.00132 0.00213 144 2PY -0.00061 -0.00002 -0.00013 0.00394 0.00488 145 2PZ 0.01928 -0.00296 0.00625 -0.00735 -0.00101 146 3S 0.01065 -0.00525 0.00947 0.00527 0.00707 147 3PX 0.00699 -0.00337 0.00717 0.00247 0.00426 148 3PY 0.00349 -0.00097 0.00042 0.00453 0.00433 149 3PZ 0.00952 -0.00312 0.00530 -0.00678 -0.00244 150 4XX 0.00123 0.00037 -0.00011 -0.00076 -0.00031 151 4YY -0.00029 0.00025 -0.00027 0.00010 -0.00063 152 4ZZ -0.00165 0.00034 -0.00018 -0.00018 -0.00072 153 4XY 0.00034 -0.00008 0.00012 0.00019 -0.00016 154 4XZ 0.00014 0.00001 0.00004 -0.00022 0.00024 155 4YZ 0.00120 -0.00017 0.00013 0.00002 -0.00010 156 20 O 1S 0.00035 -0.00081 0.00140 -0.00324 0.00141 157 2S 0.00016 0.00236 -0.00289 0.00727 -0.00427 158 2PX -0.00825 0.00479 -0.01640 0.01337 -0.00542 159 2PY -0.00171 0.00076 0.00279 0.00522 -0.00520 160 2PZ -0.01201 0.00316 -0.01367 0.02170 -0.00598 161 3S -0.00529 0.00081 -0.00737 0.01566 -0.00270 162 3PX -0.00719 0.00184 -0.01121 0.00755 -0.00185 163 3PY -0.00040 0.00014 0.00355 -0.00121 -0.00367 164 3PZ -0.00937 0.00137 -0.00830 0.01355 -0.00504 165 4XX -0.00038 0.00034 -0.00064 0.00069 -0.00068 166 4YY 0.00027 0.00021 -0.00014 0.00033 -0.00041 167 4ZZ 0.00053 -0.00008 0.00099 -0.00103 0.00009 168 4XY 0.00042 -0.00015 0.00074 -0.00038 0.00052 169 4XZ -0.00012 -0.00016 0.00003 -0.00121 0.00018 170 4YZ 0.00016 -0.00019 0.00071 -0.00138 0.00037 171 21 C 1S -0.00190 -0.00064 0.00116 -0.00365 -0.00058 172 2S 0.00529 0.00102 -0.00333 0.00929 0.00137 173 2PX 0.00568 0.00114 -0.00360 0.00722 0.00247 174 2PY -0.00266 -0.00043 -0.00061 0.00353 0.00084 175 2PZ 0.00689 0.00373 -0.00581 0.01948 -0.00420 176 3S 0.00624 0.00328 -0.00301 0.01420 0.00399 177 3PX -0.00198 -0.00010 0.00186 -0.00647 -0.00252 178 3PY 0.00179 -0.00148 0.00201 -0.00329 0.00147 179 3PZ 0.00336 0.00235 -0.00368 0.01752 -0.00411 180 4XX -0.00070 -0.00040 0.00010 -0.00094 -0.00068 181 4YY 0.00001 -0.00015 0.00022 -0.00034 -0.00006 182 4ZZ 0.00027 0.00018 -0.00016 0.00053 0.00030 183 4XY -0.00041 0.00011 -0.00062 0.00003 -0.00012 184 4XZ -0.00012 -0.00014 0.00016 -0.00065 -0.00008 185 4YZ -0.00052 0.00022 -0.00050 0.00040 -0.00012 186 22 H 1S 0.00568 0.00271 -0.00427 0.00924 0.00113 187 2S 0.00170 0.00032 -0.00009 -0.00785 0.00092 188 23 H 1S -0.00371 -0.00120 0.00158 -0.00481 -0.00151 189 2S -0.00773 -0.00199 0.00328 -0.01078 -0.00552 126 127 128 129 130 126 2PZ 0.38501 127 3S -0.03191 0.30554 128 3PX -0.00060 -0.00641 0.08490 129 3PY 0.00427 -0.00287 -0.00022 0.08708 130 3PZ 0.18467 -0.01986 -0.00271 0.00460 0.09966 131 4XX 0.01519 0.00074 -0.00139 0.00469 0.00708 132 4YY -0.00009 -0.00444 0.00009 -0.00628 -0.00038 133 4ZZ -0.01088 -0.00219 0.00130 0.00327 -0.00452 134 4XY 0.00017 -0.00055 0.00708 -0.00008 0.00001 135 4XZ 0.00271 0.00067 0.00841 0.00039 0.00132 136 4YZ 0.01115 0.00290 -0.00002 0.00109 0.00560 137 17 H 1S 0.10876 0.09101 -0.10334 0.04146 0.05389 138 2S 0.09645 0.00721 -0.08625 0.02894 0.04085 139 18 H 1S 0.13583 0.08382 0.09415 0.04359 0.06521 140 2S 0.12248 0.00630 0.08407 0.03491 0.05817 141 19 O 1S 0.00155 -0.00237 0.00065 0.00037 0.00203 142 2S -0.00181 0.00621 -0.00232 -0.00187 -0.00469 143 2PX -0.00836 0.02780 0.00097 0.00897 -0.00512 144 2PY -0.00491 0.00445 0.01060 0.00445 -0.01502 145 2PZ 0.00100 0.00667 -0.00942 0.00997 0.01360 146 3S -0.02017 0.01570 -0.00197 0.00168 -0.01648 147 3PX -0.01229 0.02332 0.00046 0.00916 -0.00467 148 3PY -0.00614 0.00467 0.00837 0.00267 -0.01312 149 3PZ 0.00043 0.00769 -0.00725 0.00574 0.00908 150 4XX 0.00054 -0.00028 -0.00015 -0.00008 0.00016 151 4YY 0.00053 0.00030 0.00043 -0.00036 -0.00033 152 4ZZ 0.00035 -0.00069 -0.00014 -0.00037 0.00081 153 4XY -0.00024 0.00041 0.00019 0.00025 -0.00015 154 4XZ -0.00001 0.00000 -0.00011 0.00040 0.00011 155 4YZ -0.00015 0.00011 -0.00018 0.00027 0.00020 156 20 O 1S -0.00342 0.00971 -0.00213 0.00154 -0.00242 157 2S 0.00369 -0.01962 0.00505 -0.00342 0.00452 158 2PX 0.01499 0.00135 0.00325 -0.01696 -0.02304 159 2PY -0.00420 -0.03636 0.01463 -0.00680 -0.01199 160 2PZ -0.00501 0.00327 0.01380 -0.03240 -0.06827 161 3S 0.03214 -0.03687 0.00947 -0.00214 0.01992 162 3PX 0.01573 0.00372 0.00201 -0.01119 -0.01717 163 3PY -0.00977 -0.02137 0.00794 -0.00534 -0.01244 164 3PZ -0.00633 0.00365 0.00936 -0.02288 -0.05037 165 4XX 0.00005 -0.00052 0.00032 -0.00076 -0.00045 166 4YY -0.00077 0.00197 -0.00048 0.00020 0.00040 167 4ZZ -0.00314 0.00101 -0.00013 0.00011 -0.00202 168 4XY -0.00116 -0.00013 0.00021 0.00086 0.00019 169 4XZ 0.00013 0.00013 -0.00067 -0.00041 -0.00048 170 4YZ 0.00027 0.00009 -0.00076 0.00133 0.00262 171 21 C 1S 0.00151 0.00170 -0.00192 0.00077 0.00096 172 2S -0.00371 0.00157 0.00337 -0.00099 -0.00470 173 2PX -0.00523 0.00308 0.00262 0.00072 -0.00589 174 2PY -0.00545 0.01255 -0.00063 -0.00262 -0.00778 175 2PZ -0.00575 -0.02454 0.00958 -0.00623 0.00036 176 3S -0.00877 0.00278 0.00660 0.00136 -0.00684 177 3PX -0.00191 0.00637 -0.00291 -0.00144 -0.00426 178 3PY -0.00475 0.00632 -0.00017 -0.00115 -0.00867 179 3PZ -0.00655 -0.00634 0.00768 -0.00492 -0.00731 180 4XX 0.00045 0.00189 -0.00058 -0.00054 -0.00109 181 4YY -0.00026 -0.00039 -0.00013 -0.00026 -0.00071 182 4ZZ -0.00039 -0.00168 0.00036 0.00062 0.00194 183 4XY 0.00032 0.00030 -0.00023 -0.00115 -0.00124 184 4XZ -0.00009 -0.00070 -0.00018 -0.00028 -0.00028 185 4YZ 0.00008 -0.00091 0.00073 -0.00106 -0.00235 186 22 H 1S -0.00208 -0.01646 0.00455 -0.00082 0.00558 187 2S 0.00569 -0.01820 -0.00275 0.00195 0.01799 188 23 H 1S 0.00278 0.00667 -0.00259 -0.00143 -0.00268 189 2S 0.00282 0.01125 -0.00550 -0.00422 -0.00708 131 132 133 134 135 131 4XX 0.00112 132 4YY -0.00039 0.00123 133 4ZZ -0.00008 -0.00030 0.00093 134 4XY -0.00012 0.00003 0.00010 0.00093 135 4XZ -0.00008 0.00002 0.00008 0.00071 0.00129 136 4YZ 0.00052 -0.00023 -0.00035 0.00001 0.00011 137 17 H 1S 0.00914 -0.00542 -0.00381 -0.00923 -0.01025 138 2S 0.00779 -0.00374 -0.00295 -0.00850 -0.01026 139 18 H 1S 0.00670 -0.00521 -0.00128 0.00846 0.01175 140 2S 0.00550 -0.00370 -0.00039 0.00804 0.01094 141 19 O 1S 0.00012 -0.00006 -0.00009 0.00015 0.00003 142 2S -0.00040 -0.00001 0.00011 -0.00039 -0.00008 143 2PX -0.00037 -0.00118 0.00060 -0.00054 0.00051 144 2PY -0.00005 -0.00062 0.00073 0.00015 0.00026 145 2PZ 0.00004 -0.00083 -0.00058 -0.00119 -0.00039 146 3S -0.00096 0.00016 0.00036 -0.00035 -0.00008 147 3PX -0.00054 -0.00087 0.00060 -0.00027 0.00043 148 3PY -0.00008 -0.00053 0.00064 0.00001 0.00015 149 3PZ -0.00005 -0.00053 -0.00045 -0.00087 -0.00039 150 4XX 0.00002 -0.00005 0.00000 -0.00008 -0.00005 151 4YY 0.00001 -0.00002 0.00002 -0.00001 0.00003 152 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00003 153 4XY -0.00001 0.00000 -0.00001 0.00002 0.00002 154 4XZ 0.00001 -0.00001 -0.00001 0.00002 -0.00001 155 4YZ 0.00001 -0.00006 0.00001 -0.00006 0.00002 156 20 O 1S -0.00020 -0.00008 0.00034 -0.00011 0.00006 157 2S 0.00030 0.00015 -0.00067 0.00024 -0.00004 158 2PX 0.00164 -0.00041 -0.00167 0.00037 0.00008 159 2PY 0.00000 0.00056 -0.00028 0.00015 -0.00056 160 2PZ 0.00069 0.00017 -0.00101 0.00055 0.00109 161 3S 0.00134 0.00073 -0.00167 0.00055 -0.00029 162 3PX 0.00136 -0.00012 -0.00143 0.00016 -0.00028 163 3PY -0.00021 0.00035 -0.00008 0.00000 -0.00062 164 3PZ 0.00044 0.00028 -0.00102 0.00038 0.00018 165 4XX -0.00001 -0.00006 0.00008 0.00000 0.00022 166 4YY -0.00008 0.00000 0.00005 0.00002 0.00004 167 4ZZ -0.00009 0.00000 0.00002 -0.00003 -0.00017 168 4XY -0.00009 -0.00001 0.00010 -0.00004 0.00000 169 4XZ 0.00002 -0.00004 0.00003 -0.00005 0.00002 170 4YZ -0.00003 0.00003 0.00001 -0.00003 -0.00010 171 21 C 1S -0.00017 0.00003 -0.00012 -0.00015 -0.00038 172 2S -0.00004 -0.00040 0.00034 0.00010 0.00079 173 2PX 0.00015 -0.00045 0.00035 0.00023 0.00074 174 2PY -0.00030 0.00016 0.00019 0.00027 0.00068 175 2PZ 0.00041 0.00018 -0.00026 0.00081 0.00079 176 3S -0.00024 -0.00048 0.00055 0.00010 0.00115 177 3PX 0.00006 -0.00009 -0.00014 -0.00005 -0.00020 178 3PY -0.00010 -0.00003 0.00012 -0.00025 0.00000 179 3PZ -0.00006 0.00012 -0.00028 0.00037 0.00054 180 4XX 0.00002 -0.00002 -0.00007 -0.00004 -0.00005 181 4YY -0.00002 0.00003 -0.00002 -0.00003 -0.00002 182 4ZZ 0.00000 0.00002 0.00007 0.00007 0.00004 183 4XY 0.00006 0.00003 -0.00006 0.00001 -0.00001 184 4XZ 0.00002 0.00000 -0.00001 -0.00002 -0.00004 185 4YZ 0.00004 0.00003 -0.00004 0.00002 -0.00004 186 22 H 1S 0.00036 -0.00008 0.00017 0.00055 0.00060 187 2S 0.00049 0.00014 0.00024 0.00042 -0.00009 188 23 H 1S -0.00005 0.00002 -0.00028 -0.00026 -0.00039 189 2S 0.00002 0.00015 -0.00072 -0.00033 -0.00090 136 137 138 139 140 136 4YZ 0.00085 137 17 H 1S 0.00491 0.21466 138 2S 0.00367 0.16527 0.15501 139 18 H 1S 0.00603 -0.02493 -0.04824 0.21534 140 2S 0.00493 -0.04766 -0.04974 0.17001 0.15203 141 19 O 1S 0.00019 0.00044 -0.00017 0.00027 0.00035 142 2S -0.00022 -0.00061 0.00111 -0.00065 0.00016 143 2PX -0.00070 -0.00258 -0.01760 0.00015 -0.00825 144 2PY -0.00001 -0.00222 0.00904 0.00219 0.00171 145 2PZ -0.00032 0.00350 -0.01747 -0.00387 -0.01201 146 3S -0.00158 -0.00501 -0.00371 -0.00194 -0.00529 147 3PX -0.00076 -0.00384 -0.01811 0.00028 -0.00719 148 3PY -0.00024 -0.00247 0.00676 0.00135 0.00040 149 3PZ -0.00019 0.00294 -0.01229 -0.00357 -0.00938 150 4XX 0.00002 0.00055 0.00076 -0.00039 -0.00038 151 4YY 0.00005 -0.00006 0.00046 0.00011 0.00027 152 4ZZ 0.00011 0.00003 -0.00025 0.00012 0.00053 153 4XY -0.00006 -0.00026 -0.00059 -0.00006 -0.00042 154 4XZ -0.00001 0.00007 -0.00028 -0.00004 -0.00012 155 4YZ 0.00000 0.00000 -0.00053 -0.00003 -0.00016 156 20 O 1S -0.00013 0.00103 -0.00377 -0.00141 -0.00158 157 2S 0.00014 -0.00336 0.00535 0.00169 0.00194 158 2PX 0.00038 -0.00260 0.02323 0.00441 0.00994 159 2PY -0.00040 -0.00227 0.03100 -0.00105 0.00061 160 2PZ -0.00079 -0.01201 0.05103 0.00383 0.01928 161 3S 0.00159 0.00041 0.01757 0.01307 0.01065 162 3PX 0.00069 0.00192 0.02292 0.00405 0.00699 163 3PY -0.00052 -0.00043 0.02193 -0.00499 -0.00349 164 3PZ -0.00075 -0.00759 0.03768 -0.00005 0.00953 165 4XX -0.00001 -0.00095 -0.00056 0.00044 0.00123 166 4YY -0.00005 -0.00072 -0.00271 -0.00019 -0.00029 167 4ZZ -0.00011 0.00028 0.00064 -0.00145 -0.00165 168 4XY -0.00003 -0.00002 -0.00052 -0.00018 -0.00034 169 4XZ 0.00001 0.00070 0.00103 -0.00034 0.00014 170 4YZ 0.00001 0.00079 -0.00165 -0.00042 -0.00120 171 21 C 1S -0.00004 0.00202 0.00138 -0.00148 -0.00190 172 2S 0.00002 -0.00552 -0.00460 0.00355 0.00529 173 2PX -0.00001 -0.00365 -0.00343 0.00277 0.00568 174 2PY -0.00035 -0.00404 -0.00624 0.00100 0.00266 175 2PZ -0.00024 -0.00934 0.00008 0.00485 0.00689 176 3S 0.00009 -0.00886 -0.00788 0.00528 0.00624 177 3PX 0.00001 0.00377 0.00289 -0.00304 -0.00198 178 3PY -0.00026 0.00180 0.00544 -0.00225 -0.00179 179 3PZ -0.00023 -0.01049 -0.00197 0.00347 0.00336 180 4XX -0.00001 0.00042 0.00056 -0.00050 -0.00070 181 4YY -0.00001 0.00007 0.00095 -0.00025 0.00001 182 4ZZ 0.00003 -0.00023 -0.00137 0.00028 0.00027 183 4XY 0.00001 0.00019 0.00144 -0.00012 0.00041 184 4XZ 0.00000 0.00042 0.00098 -0.00030 -0.00012 185 4YZ 0.00000 0.00002 0.00304 -0.00004 0.00052 186 22 H 1S 0.00000 -0.00344 -0.00259 0.00362 0.00568 187 2S 0.00018 0.00721 -0.00019 -0.00035 0.00170 188 23 H 1S -0.00002 0.00225 0.00273 -0.00207 -0.00371 189 2S -0.00011 0.00548 0.00779 -0.00580 -0.00773 141 142 143 144 145 141 19 O 1S 2.07574 142 2S -0.17677 0.49703 143 2PX 0.01560 -0.03434 0.60698 144 2PY 0.03787 -0.06833 0.02639 0.66107 145 2PZ 0.00175 -0.00976 0.12482 -0.05396 0.76271 146 3S -0.25001 0.59904 -0.06670 -0.22072 0.01541 147 3PX 0.00886 -0.01914 0.36986 0.03458 0.14692 148 3PY 0.02529 -0.04615 0.04175 0.42578 -0.05518 149 3PZ 0.00159 -0.00857 0.12906 -0.05699 0.51418 150 4XX -0.01615 -0.00108 0.01571 -0.00384 0.00195 151 4YY -0.01239 -0.00876 -0.00303 0.03946 -0.00532 152 4ZZ -0.01251 -0.00870 -0.00422 -0.00491 0.00004 153 4XY 0.00175 -0.00385 0.02485 0.01036 0.00345 154 4XZ 0.00345 -0.00735 0.00169 -0.00087 0.01090 155 4YZ -0.00123 0.00245 0.00420 0.00034 0.02937 156 20 O 1S 0.00092 -0.00153 0.00558 0.01197 -0.00869 157 2S -0.00153 0.00309 -0.01084 -0.03070 0.01749 158 2PX 0.00558 -0.01084 -0.02032 -0.00020 -0.01058 159 2PY -0.01197 0.03070 0.00020 0.13283 -0.00989 160 2PZ -0.00869 0.01749 -0.01058 0.00989 -0.00780 161 3S -0.01363 0.02778 -0.04092 -0.06421 0.06740 162 3PX 0.00773 -0.01672 -0.01660 0.00140 -0.02520 163 3PY -0.00532 0.01394 -0.00245 0.10449 -0.01654 164 3PZ -0.00947 0.01955 -0.01734 0.00582 -0.00025 165 4XX 0.00054 -0.00096 0.00283 -0.00315 0.00008 166 4YY 0.00035 -0.00116 -0.00043 0.00277 0.00106 167 4ZZ -0.00031 0.00083 -0.00006 -0.00089 -0.00471 168 4XY -0.00079 0.00193 0.00062 0.00382 0.00053 169 4XZ -0.00012 0.00047 -0.00110 0.00271 0.00104 170 4YZ 0.00055 -0.00122 0.00017 -0.00069 -0.00137 171 21 C 1S 0.00397 -0.00796 0.02476 -0.06122 -0.02474 172 2S -0.00223 0.00434 -0.04937 0.13505 0.05052 173 2PX -0.01683 0.04147 -0.05168 0.14885 0.05332 174 2PY 0.02927 -0.06931 0.12586 -0.22025 -0.13581 175 2PZ 0.01440 -0.03426 0.05259 -0.13647 -0.04612 176 3S 0.02845 -0.07199 -0.02775 0.09671 0.03536 177 3PX 0.00403 -0.00868 -0.00623 0.05416 0.03972 178 3PY 0.00281 -0.00238 0.04854 -0.01078 -0.07166 179 3PZ -0.00200 0.00447 0.04811 -0.04742 0.04321 180 4XX 0.00273 -0.00594 0.02191 0.00162 0.00872 181 4YY -0.00629 0.01486 -0.01478 -0.00439 0.01700 182 4ZZ 0.00219 -0.00423 -0.00501 -0.00041 -0.02862 183 4XY 0.00412 -0.00965 -0.00608 -0.02051 -0.01822 184 4XZ 0.00157 -0.00387 0.00065 -0.01207 0.00485 185 4YZ -0.00482 0.01149 -0.01727 0.02127 -0.01360 186 22 H 1S 0.00811 -0.01797 -0.01594 -0.01284 -0.07974 187 2S 0.00318 -0.00568 -0.05975 -0.02728 -0.17704 188 23 H 1S 0.01143 -0.02753 0.05566 -0.01366 0.03195 189 2S 0.00764 -0.01928 0.09613 -0.03260 0.07594 146 147 148 149 150 146 3S 0.78378 147 3PX -0.03872 0.23649 148 3PY -0.14331 0.03480 0.27751 149 3PZ 0.01186 0.12495 -0.04815 0.35382 150 4XX -0.00245 0.00901 -0.00150 0.00267 0.00107 151 4YY -0.01942 -0.00095 0.02494 -0.00518 -0.00028 152 4ZZ -0.01016 -0.00271 -0.00335 -0.00013 0.00000 153 4XY -0.00643 0.01494 0.00747 0.00382 0.00042 154 4XZ -0.00733 0.00178 -0.00085 0.00715 -0.00005 155 4YZ 0.00260 0.00529 -0.00054 0.01918 0.00005 156 20 O 1S -0.01363 0.00773 0.00532 -0.00947 0.00054 157 2S 0.02778 -0.01672 -0.01394 0.01955 -0.00096 158 2PX -0.04092 -0.01660 0.00245 -0.01734 0.00283 159 2PY 0.06421 -0.00139 0.10449 -0.00582 0.00315 160 2PZ 0.06740 -0.02520 0.01654 -0.00025 0.00008 161 3S 0.08983 -0.03338 -0.03350 0.05601 -0.00189 162 3PX -0.03338 -0.01503 0.00365 -0.02224 0.00162 163 3PY 0.03350 -0.00365 0.07945 -0.01080 0.00163 164 3PZ 0.05600 -0.02224 0.01080 0.00332 0.00041 165 4XX -0.00189 0.00162 -0.00163 0.00041 0.00042 166 4YY -0.00573 0.00042 0.00040 0.00014 -0.00027 167 4ZZ 0.00123 -0.00051 -0.00025 -0.00356 0.00004 168 4XY 0.00248 0.00099 0.00289 0.00072 0.00010 169 4XZ 0.00043 -0.00062 0.00170 0.00058 -0.00005 170 4YZ -0.00219 0.00076 -0.00080 -0.00068 0.00001 171 21 C 1S 0.02192 0.00612 -0.03576 -0.00806 0.00010 172 2S -0.05771 -0.01383 0.07829 0.01750 -0.00081 173 2PX 0.02490 -0.03280 0.08427 0.01593 -0.01036 174 2PY -0.03653 0.04783 -0.13285 -0.06849 0.00286 175 2PZ -0.02563 0.01391 -0.08195 -0.04153 0.00020 176 3S -0.13646 -0.00389 0.05698 0.01002 0.00039 177 3PX -0.01805 -0.00247 0.03100 0.02005 -0.00348 178 3PY 0.00578 0.01934 -0.00149 -0.04208 0.00090 179 3PZ 0.01388 0.02756 -0.02838 0.02798 0.00083 180 4XX -0.00886 0.01435 0.00198 0.00807 0.00105 181 4YY 0.02373 -0.00804 -0.00376 0.01123 -0.00068 182 4ZZ -0.00808 -0.00570 -0.00003 -0.02075 -0.00034 183 4XY -0.00744 -0.00689 -0.01283 -0.01158 -0.00006 184 4XZ -0.00166 0.00055 -0.00731 0.00369 0.00039 185 4YZ 0.01038 -0.01080 0.01379 -0.01137 -0.00035 186 22 H 1S -0.04363 -0.02002 -0.00880 -0.06952 -0.00187 187 2S -0.02100 -0.05547 -0.01755 -0.13407 -0.00334 188 23 H 1S -0.04430 0.04535 -0.00456 0.03212 0.00710 189 2S -0.01806 0.06925 -0.01535 0.06622 0.00693 151 152 153 154 155 151 4YY 0.00280 152 4ZZ -0.00007 0.00072 153 4XY 0.00039 -0.00028 0.00151 154 4XZ 0.00002 -0.00002 0.00010 0.00050 155 4YZ -0.00003 0.00006 0.00002 0.00036 0.00134 156 20 O 1S 0.00035 -0.00031 0.00079 -0.00012 -0.00055 157 2S -0.00116 0.00083 -0.00193 0.00047 0.00122 158 2PX -0.00043 -0.00006 -0.00062 -0.00110 -0.00017 159 2PY -0.00277 0.00089 0.00382 -0.00271 -0.00069 160 2PZ 0.00106 -0.00471 -0.00053 0.00104 0.00137 161 3S -0.00573 0.00123 -0.00248 0.00043 0.00219 162 3PX 0.00042 -0.00051 -0.00099 -0.00062 -0.00076 163 3PY -0.00040 0.00025 0.00289 -0.00170 -0.00080 164 3PZ 0.00014 -0.00356 -0.00072 0.00058 0.00068 165 4XX -0.00027 0.00004 -0.00010 -0.00005 -0.00001 166 4YY 0.00085 -0.00017 -0.00011 0.00013 0.00013 167 4ZZ -0.00017 0.00012 -0.00004 -0.00007 -0.00005 168 4XY 0.00011 0.00004 -0.00025 -0.00004 0.00014 169 4XZ 0.00013 -0.00007 0.00004 0.00003 0.00003 170 4YZ -0.00013 0.00005 0.00014 -0.00003 -0.00031 171 21 C 1S -0.00706 0.00004 0.00292 0.00128 -0.00380 172 2S 0.01317 0.00006 -0.00544 -0.00175 0.00696 173 2PX 0.01109 0.00089 0.00403 0.00244 0.00546 174 2PY -0.00937 0.00024 0.00154 0.00103 -0.00605 175 2PZ -0.01012 0.00802 0.00329 -0.00251 0.00245 176 3S 0.00981 0.00231 -0.00419 -0.00071 0.00532 177 3PX 0.00390 0.00081 0.00190 0.00161 0.00270 178 3PY -0.00041 -0.00110 0.00180 -0.00024 -0.00271 179 3PZ -0.00373 0.00171 0.00215 -0.00052 0.00321 180 4XX 0.00000 -0.00049 0.00070 0.00013 0.00005 181 4YY -0.00038 -0.00031 -0.00053 0.00029 0.00058 182 4ZZ 0.00008 0.00065 0.00004 -0.00047 -0.00085 183 4XY -0.00072 0.00021 -0.00056 0.00002 -0.00077 184 4XZ -0.00090 0.00026 -0.00029 0.00001 0.00019 185 4YZ 0.00098 -0.00029 -0.00034 -0.00044 -0.00037 186 22 H 1S 0.00043 0.00544 -0.00027 -0.00288 0.00141 187 2S -0.00099 0.00539 -0.00093 -0.00340 -0.00385 188 23 H 1S -0.00036 -0.00234 -0.00250 -0.00100 0.00019 189 2S -0.00289 -0.00295 0.00064 0.00035 0.00096 156 157 158 159 160 156 20 O 1S 2.07574 157 2S -0.17677 0.49703 158 2PX 0.01560 -0.03434 0.60698 159 2PY -0.03787 0.06833 -0.02639 0.66108 160 2PZ 0.00175 -0.00976 0.12482 0.05396 0.76271 161 3S -0.25001 0.59904 -0.06669 0.22072 0.01541 162 3PX 0.00886 -0.01914 0.36986 -0.03458 0.14692 163 3PY -0.02529 0.04615 -0.04174 0.42578 0.05518 164 3PZ 0.00159 -0.00857 0.12906 0.05699 0.51418 165 4XX -0.01615 -0.00108 0.01571 0.00384 0.00195 166 4YY -0.01239 -0.00876 -0.00303 -0.03946 -0.00532 167 4ZZ -0.01251 -0.00870 -0.00422 0.00491 0.00004 168 4XY -0.00175 0.00385 -0.02485 0.01036 -0.00345 169 4XZ 0.00345 -0.00735 0.00169 0.00087 0.01090 170 4YZ 0.00123 -0.00245 -0.00420 0.00034 -0.02937 171 21 C 1S 0.00397 -0.00796 0.02476 0.06122 -0.02474 172 2S -0.00223 0.00434 -0.04937 -0.13505 0.05052 173 2PX -0.01683 0.04147 -0.05168 -0.14885 0.05332 174 2PY -0.02926 0.06931 -0.12586 -0.22025 0.13581 175 2PZ 0.01440 -0.03426 0.05260 0.13647 -0.04612 176 3S 0.02845 -0.07199 -0.02775 -0.09671 0.03536 177 3PX 0.00403 -0.00868 -0.00623 -0.05416 0.03972 178 3PY -0.00281 0.00238 -0.04854 -0.01078 0.07166 179 3PZ -0.00200 0.00447 0.04811 0.04742 0.04321 180 4XX 0.00273 -0.00594 0.02191 -0.00162 0.00872 181 4YY -0.00629 0.01486 -0.01478 0.00439 0.01700 182 4ZZ 0.00219 -0.00423 -0.00501 0.00040 -0.02862 183 4XY -0.00412 0.00966 0.00608 -0.02051 0.01822 184 4XZ 0.00157 -0.00387 0.00065 0.01207 0.00485 185 4YZ 0.00482 -0.01149 0.01727 0.02127 0.01360 186 22 H 1S 0.00811 -0.01797 -0.01594 0.01284 -0.07974 187 2S 0.00318 -0.00568 -0.05975 0.02728 -0.17704 188 23 H 1S 0.01143 -0.02753 0.05566 0.01366 0.03195 189 2S 0.00764 -0.01928 0.09613 0.03260 0.07594 161 162 163 164 165 161 3S 0.78378 162 3PX -0.03872 0.23649 163 3PY 0.14332 -0.03480 0.27751 164 3PZ 0.01186 0.12495 0.04815 0.35382 165 4XX -0.00245 0.00901 0.00150 0.00267 0.00107 166 4YY -0.01942 -0.00095 -0.02494 -0.00518 -0.00028 167 4ZZ -0.01016 -0.00271 0.00334 -0.00013 0.00000 168 4XY 0.00643 -0.01494 0.00747 -0.00382 -0.00042 169 4XZ -0.00733 0.00178 0.00085 0.00715 -0.00005 170 4YZ -0.00260 -0.00529 -0.00054 -0.01918 -0.00005 171 21 C 1S 0.02192 0.00612 0.03576 -0.00806 0.00010 172 2S -0.05771 -0.01383 -0.07829 0.01750 -0.00081 173 2PX 0.02490 -0.03281 -0.08427 0.01593 -0.01036 174 2PY 0.03653 -0.04783 -0.13285 0.06849 -0.00286 175 2PZ -0.02563 0.01391 0.08195 -0.04153 0.00020 176 3S -0.13646 -0.00389 -0.05698 0.01002 0.00039 177 3PX -0.01805 -0.00247 -0.03100 0.02005 -0.00348 178 3PY -0.00578 -0.01934 -0.00149 0.04208 -0.00090 179 3PZ 0.01389 0.02756 0.02838 0.02798 0.00083 180 4XX -0.00886 0.01435 -0.00198 0.00807 0.00105 181 4YY 0.02373 -0.00804 0.00376 0.01123 -0.00068 182 4ZZ -0.00808 -0.00570 0.00003 -0.02075 -0.00034 183 4XY 0.00744 0.00689 -0.01283 0.01158 0.00006 184 4XZ -0.00166 0.00055 0.00731 0.00369 0.00039 185 4YZ -0.01038 0.01080 0.01379 0.01137 0.00035 186 22 H 1S -0.04363 -0.02002 0.00880 -0.06952 -0.00187 187 2S -0.02100 -0.05547 0.01755 -0.13407 -0.00334 188 23 H 1S -0.04430 0.04535 0.00455 0.03212 0.00710 189 2S -0.01806 0.06925 0.01535 0.06622 0.00693 166 167 168 169 170 166 4YY 0.00280 167 4ZZ -0.00007 0.00072 168 4XY -0.00039 0.00028 0.00151 169 4XZ 0.00002 -0.00002 -0.00010 0.00049 170 4YZ 0.00003 -0.00006 0.00002 -0.00036 0.00134 171 21 C 1S -0.00706 0.00004 -0.00292 0.00128 0.00380 172 2S 0.01317 0.00006 0.00544 -0.00175 -0.00696 173 2PX 0.01109 0.00089 -0.00403 0.00244 -0.00546 174 2PY 0.00937 -0.00024 0.00154 -0.00103 -0.00605 175 2PZ -0.01012 0.00802 -0.00329 -0.00251 -0.00245 176 3S 0.00981 0.00231 0.00419 -0.00071 -0.00532 177 3PX 0.00390 0.00081 -0.00190 0.00161 -0.00270 178 3PY 0.00041 0.00110 0.00180 0.00024 -0.00271 179 3PZ -0.00373 0.00171 -0.00215 -0.00052 -0.00321 180 4XX 0.00000 -0.00049 -0.00070 0.00013 -0.00005 181 4YY -0.00038 -0.00031 0.00053 0.00029 -0.00058 182 4ZZ 0.00008 0.00066 -0.00004 -0.00047 0.00085 183 4XY 0.00072 -0.00021 -0.00056 -0.00002 -0.00077 184 4XZ -0.00090 0.00026 0.00029 0.00001 -0.00019 185 4YZ -0.00098 0.00029 -0.00034 0.00044 -0.00037 186 22 H 1S 0.00043 0.00544 0.00027 -0.00288 -0.00141 187 2S -0.00099 0.00539 0.00093 -0.00340 0.00385 188 23 H 1S -0.00036 -0.00234 0.00250 -0.00100 -0.00019 189 2S -0.00289 -0.00295 -0.00064 0.00035 -0.00096 171 172 173 174 175 171 21 C 1S 2.04971 172 2S -0.06450 0.34149 173 2PX 0.01452 -0.02656 0.42249 174 2PY 0.00000 0.00000 0.00000 0.29843 175 2PZ -0.01341 0.01985 0.04010 0.00000 0.42352 176 3S -0.14868 0.25560 -0.04053 0.00000 0.05641 177 3PX 0.00767 -0.01791 0.15681 0.00000 0.01730 178 3PY 0.00000 0.00000 0.00000 0.07137 0.00000 179 3PZ -0.01395 0.02515 0.00694 0.00000 0.13637 180 4XX -0.01769 0.00025 -0.02254 0.00000 -0.01146 181 4YY -0.01315 -0.01012 0.01681 0.00000 -0.01523 182 4ZZ -0.01728 -0.00125 0.00689 0.00000 0.02542 183 4XY 0.00000 0.00000 0.00000 0.02216 0.00000 184 4XZ -0.00058 0.00096 -0.01427 0.00000 0.00805 185 4YZ 0.00000 0.00000 0.00000 -0.01930 0.00000 186 22 H 1S -0.05886 0.11958 0.05207 0.00000 0.27020 187 2S -0.00970 0.02954 0.06718 0.00000 0.23479 188 23 H 1S -0.05954 0.12476 -0.26653 0.00000 -0.08220 189 2S -0.01408 0.03989 -0.21441 0.00000 -0.08828 176 177 178 179 180 176 3S 0.22657 177 3PX -0.01252 0.06343 178 3PY 0.00000 0.00000 0.02918 179 3PZ 0.02738 0.00435 0.00000 0.05832 180 4XX 0.00190 -0.00711 0.00000 -0.00039 0.00328 181 4YY -0.01228 0.00573 0.00000 -0.00375 -0.00122 182 4ZZ 0.00273 0.00141 0.00000 0.00350 -0.00162 183 4XY 0.00000 0.00000 0.00413 0.00000 0.00000 184 4XZ 0.00341 -0.00450 0.00000 0.00331 0.00045 185 4YZ 0.00000 0.00000 -0.00171 0.00000 0.00000 186 22 H 1S 0.11441 0.01394 0.00000 0.07960 -0.01145 187 2S 0.03769 0.01487 0.00000 0.04600 -0.01642 188 23 H 1S 0.10273 -0.09787 0.00000 -0.00728 0.01981 189 2S 0.03296 -0.07332 0.00000 -0.00387 0.02034 181 182 183 184 185 181 4YY 0.00365 182 4ZZ -0.00163 0.00373 183 4XY 0.00000 0.00000 0.00265 184 4XZ -0.00044 -0.00020 0.00000 0.00101 185 4YZ 0.00000 0.00000 -0.00092 0.00000 0.00290 186 22 H 1S -0.01334 0.02158 0.00000 0.00266 0.00000 187 2S -0.01078 0.02668 0.00000 0.00000 0.00000 188 23 H 1S -0.01193 -0.01129 0.00000 0.00774 0.00000 189 2S -0.00681 -0.01479 0.00000 0.00642 0.00000 186 187 188 189 186 22 H 1S 0.22505 187 2S 0.19519 0.21975 188 23 H 1S -0.04248 -0.09127 0.22416 189 2S -0.08078 -0.12065 0.17529 0.16294 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05399 2 2S -0.01374 0.32469 3 2PX 0.00000 0.00000 0.38944 4 2PY 0.00000 0.00000 0.00000 0.42584 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.35073 6 3S -0.03163 0.21601 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08855 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07830 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12218 10 4XX -0.00137 -0.00191 0.00000 0.00000 0.00000 11 4YY -0.00138 -0.00115 0.00000 0.00000 0.00000 12 4ZZ -0.00099 -0.00898 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 -0.00020 -0.00083 -0.00023 -0.00023 17 2S -0.00017 0.00481 0.01582 0.00478 0.00444 18 2PX -0.00095 0.01895 0.02892 0.01400 0.01445 19 2PY -0.00024 0.00436 0.01089 -0.00065 0.00306 20 2PZ -0.00025 0.00528 0.01434 0.00375 -0.00014 21 3S -0.00033 0.00593 0.02106 0.00301 0.00578 22 3PX -0.00109 0.01266 0.00601 0.00895 0.00773 23 3PY -0.00053 0.00510 0.00617 -0.00112 0.00172 24 3PZ -0.00028 0.00354 0.00645 0.00235 -0.00121 25 4XX -0.00005 0.00114 -0.00054 0.00084 0.00100 26 4YY 0.00000 -0.00021 -0.00021 -0.00009 -0.00006 27 4ZZ 0.00000 -0.00019 -0.00012 0.00002 -0.00010 28 4XY -0.00004 0.00077 0.00091 0.00001 0.00056 29 4XZ -0.00005 0.00086 0.00108 0.00053 0.00000 30 4YZ -0.00001 0.00023 0.00059 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 -0.00007 -0.00026 -0.00002 33 2PX 0.00000 -0.00015 -0.00002 -0.00033 -0.00007 34 2PY 0.00000 -0.00023 -0.00007 -0.00048 -0.00002 35 2PZ 0.00000 -0.00004 -0.00008 -0.00008 -0.00001 36 3S 0.00002 -0.00078 -0.00164 -0.00121 -0.00008 37 3PX 0.00009 -0.00144 -0.00024 -0.00306 -0.00047 38 3PY 0.00005 -0.00124 -0.00059 0.00013 0.00033 39 3PZ 0.00003 -0.00045 -0.00075 -0.00075 -0.00044 40 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00002 41 4YY 0.00000 0.00002 0.00002 0.00008 0.00000 42 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00008 0.00001 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 46 4 C 1S 0.00000 -0.00078 0.00000 -0.00373 0.00000 47 2S -0.00078 0.01375 0.00000 0.04897 0.00000 48 2PX 0.00000 0.00000 0.01022 0.00000 0.00000 49 2PY -0.00373 0.04897 0.00000 0.10531 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.03041 51 3S 0.00004 0.00988 0.00000 0.03267 0.00000 52 3PX 0.00000 0.00000 0.01661 0.00000 0.00000 53 3PY -0.00157 0.02385 0.00000 0.01501 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.04432 55 4XX 0.00000 -0.00071 0.00000 -0.00161 0.00000 56 4YY -0.00033 0.00363 0.00000 0.00206 0.00000 57 4ZZ 0.00000 -0.00053 0.00000 -0.00117 0.00000 58 4XY 0.00000 0.00000 0.00269 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 0.00270 61 5 H 1S -0.00206 0.03202 0.05313 0.03093 0.01356 62 2S -0.00148 0.01443 0.03449 0.01921 0.00870 63 6 H 1S 0.00000 -0.00020 -0.00011 -0.00061 -0.00003 64 2S 0.00022 -0.00291 -0.00195 -0.00807 -0.00047 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00006 -0.00029 0.00000 0.00000 67 2PX 0.00000 -0.00019 -0.00039 0.00000 0.00001 68 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 69 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00003 70 3S 0.00007 -0.00132 -0.00503 -0.00002 -0.00013 71 3PX 0.00016 -0.00108 0.00058 0.00001 0.00021 72 3PY 0.00000 0.00005 0.00017 -0.00012 0.00001 73 3PZ 0.00000 -0.00008 -0.00036 0.00001 -0.00023 74 4XX 0.00000 0.00003 0.00020 0.00000 0.00000 75 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 76 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 81 2S 0.00000 -0.00016 -0.00034 0.00006 0.00005 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 84 2PX 0.00000 -0.00001 -0.00007 -0.00002 -0.00001 85 2PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00001 -0.00024 -0.00104 -0.00021 -0.00009 88 3PX 0.00001 -0.00033 -0.00035 -0.00026 0.00002 89 3PY 0.00001 -0.00027 0.00004 0.00002 0.00008 90 3PZ 0.00000 -0.00001 -0.00002 -0.00004 0.00016 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00001 0.00012 -0.00005 0.00009 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00013 0.00003 0.00044 0.00001 101 12 H 1S 0.00000 -0.00011 -0.00013 -0.00035 -0.00004 102 2S 0.00011 -0.00172 -0.00167 -0.00496 -0.00050 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 105 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 106 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 107 2PZ 0.00000 -0.00001 0.00002 -0.00001 -0.00008 108 3S 0.00001 -0.00030 0.00014 -0.00015 -0.00144 109 3PX 0.00000 -0.00001 -0.00001 0.00011 -0.00019 110 3PY 0.00001 -0.00022 -0.00048 0.00005 0.00035 111 3PZ 0.00002 -0.00028 0.00028 -0.00044 -0.00113 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 -0.00003 0.00000 0.00005 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 0.00000 -0.00004 0.00016 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00004 -0.00004 0.00000 -0.00017 124 2PX 0.00000 -0.00008 -0.00004 0.00000 -0.00010 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00016 -0.00026 0.00000 -0.00014 127 3S 0.00006 -0.00084 -0.00026 0.00000 -0.00334 128 3PX 0.00007 -0.00074 -0.00010 -0.00005 0.00024 129 3PY 0.00000 0.00004 0.00001 0.00000 0.00015 130 3PZ 0.00014 -0.00200 -0.00254 0.00002 -0.00100 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 133 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00002 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00002 0.00003 0.00000 0.00007 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00013 0.00016 0.00002 0.00028 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 140 2S 0.00001 -0.00027 -0.00012 0.00001 -0.00027 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00002 0.00000 0.00000 162 3PX 0.00000 0.00001 0.00005 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.27551 7 3PX 0.00000 0.07833 8 3PY 0.00000 0.00000 0.05822 9 3PZ 0.00000 0.00000 0.00000 0.14297 10 4XX -0.00028 0.00000 0.00000 0.00000 0.00099 11 4YY -0.00160 0.00000 0.00000 0.00000 -0.00013 12 4ZZ -0.00539 0.00000 0.00000 0.00000 0.00009 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 0.00107 0.00027 -0.00026 0.00006 -0.00004 17 2S 0.00018 0.00758 0.00108 0.00220 0.00104 18 2PX 0.02071 0.00592 0.01066 0.00631 -0.00047 19 2PY 0.00898 0.00540 0.00085 0.00156 0.00092 20 2PZ 0.00235 0.00421 0.00323 -0.00022 0.00088 21 3S -0.02555 0.00346 -0.00083 0.00154 0.00165 22 3PX 0.01244 -0.00137 0.00771 0.00453 -0.00021 23 3PY 0.00422 0.00199 0.00106 0.00072 0.00058 24 3PZ -0.00179 0.00111 0.00222 -0.00110 0.00069 25 4XX 0.00198 -0.00064 0.00057 0.00125 0.00005 26 4YY -0.00141 -0.00051 -0.00017 -0.00015 -0.00008 27 4ZZ 0.00029 0.00068 -0.00019 -0.00063 0.00000 28 4XY 0.00036 0.00007 -0.00002 0.00012 -0.00005 29 4XZ 0.00046 0.00014 0.00018 0.00021 -0.00001 30 4YZ 0.00009 0.00011 -0.00002 0.00004 0.00001 31 3 C 1S -0.00002 -0.00006 0.00003 -0.00002 0.00000 32 2S -0.00152 -0.00045 -0.00223 -0.00016 0.00000 33 2PX 0.00037 0.00031 0.00004 -0.00021 0.00000 34 2PY -0.00555 -0.00073 -0.00460 -0.00017 0.00000 35 2PZ 0.00026 -0.00012 0.00056 -0.00094 0.00000 36 3S -0.00352 -0.00314 -0.00119 0.00052 0.00001 37 3PX 0.00070 -0.00010 -0.00149 -0.00040 0.00007 38 3PY -0.00969 -0.00180 -0.00162 0.00067 0.00003 39 3PZ 0.00009 -0.00083 0.00062 -0.00312 0.00002 40 4XX -0.00009 -0.00014 -0.00010 0.00024 0.00000 41 4YY 0.00042 0.00006 0.00051 0.00001 0.00000 42 4ZZ -0.00008 0.00017 -0.00018 -0.00012 0.00000 43 4XY 0.00007 0.00001 0.00011 0.00003 0.00000 44 4XZ 0.00000 0.00001 0.00001 0.00005 0.00000 45 4YZ 0.00003 0.00003 0.00003 0.00000 0.00000 46 4 C 1S 0.00004 0.00000 -0.00157 0.00000 0.00000 47 2S 0.00988 0.00000 0.02385 0.00000 -0.00071 48 2PX 0.00000 0.01661 0.00000 0.00000 0.00000 49 2PY 0.03267 0.00000 0.01501 0.00000 -0.00161 50 2PZ 0.00000 0.00000 0.00000 0.04432 0.00000 51 3S -0.01182 0.00000 0.00993 0.00000 -0.00187 52 3PX 0.00000 0.02635 0.00000 0.00000 0.00000 53 3PY 0.00993 0.00000 0.00081 0.00000 -0.00162 54 3PZ 0.00000 0.00000 0.00000 0.07346 0.00000 55 4XX -0.00187 0.00000 -0.00162 0.00000 0.00003 56 4YY 0.00373 0.00000 0.00071 0.00000 -0.00002 57 4ZZ -0.00103 0.00000 -0.00100 0.00000 0.00001 58 4XY 0.00000 0.00087 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 0.00146 0.00000 61 5 H 1S 0.04354 0.02348 0.01319 0.00594 0.00144 62 2S 0.03185 0.02284 0.00964 0.00557 0.00190 63 6 H 1S -0.00326 -0.00020 -0.00352 -0.00005 0.00000 64 2S -0.01125 -0.00174 -0.01326 -0.00032 0.00022 65 7 C 1S 0.00008 0.00031 0.00001 0.00000 0.00000 66 2S -0.00153 -0.00486 -0.00008 -0.00008 0.00002 67 2PX -0.00110 -0.00250 -0.00022 -0.00006 0.00014 68 2PY 0.00003 0.00007 -0.00019 0.00000 0.00000 69 2PZ -0.00009 -0.00020 0.00000 -0.00023 0.00001 70 3S -0.00176 -0.01508 -0.00035 -0.00070 0.00025 71 3PX 0.00010 0.00099 -0.00008 0.00023 0.00048 72 3PY 0.00019 0.00029 0.00000 0.00002 -0.00001 73 3PZ -0.00008 -0.00045 -0.00001 0.00045 0.00003 74 4XX -0.00003 0.00047 0.00002 0.00004 0.00000 75 4YY -0.00002 -0.00010 0.00000 -0.00001 0.00000 76 4ZZ 0.00007 -0.00003 0.00000 -0.00001 0.00000 77 4XY 0.00001 0.00001 -0.00005 0.00000 0.00000 78 4XZ -0.00001 -0.00003 0.00000 0.00002 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00009 -0.00024 -0.00002 -0.00035 0.00000 81 2S 0.00184 0.00161 0.00014 -0.00018 -0.00007 82 9 C 1S 0.00001 0.00003 0.00001 0.00000 0.00000 83 2S -0.00013 -0.00074 -0.00020 -0.00010 0.00000 84 2PX -0.00110 -0.00189 -0.00073 -0.00012 0.00000 85 2PY -0.00008 0.00003 0.00001 0.00004 0.00000 86 2PZ -0.00003 -0.00007 -0.00001 0.00019 0.00000 87 3S -0.00229 -0.00419 -0.00226 -0.00046 0.00000 88 3PX -0.00084 -0.00038 -0.00098 -0.00002 0.00003 89 3PY -0.00059 0.00157 -0.00009 0.00024 -0.00005 90 3PZ -0.00015 -0.00016 -0.00012 0.00074 0.00000 91 4XX 0.00000 0.00015 0.00000 0.00001 0.00000 92 4YY 0.00001 -0.00009 0.00002 0.00000 0.00000 93 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 94 4XY -0.00001 0.00001 0.00001 0.00000 0.00000 95 4XZ -0.00001 -0.00001 0.00000 0.00002 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00003 0.00003 -0.00002 -0.00001 0.00000 98 2S 0.00016 0.00085 -0.00030 0.00070 0.00001 99 11 H 1S 0.00017 0.00002 0.00035 0.00000 0.00000 100 2S 0.00210 0.00014 0.00336 0.00004 0.00000 101 12 H 1S -0.00424 -0.00169 0.00025 -0.00050 -0.00001 102 2S -0.01393 -0.00405 -0.00097 -0.00126 -0.00037 103 13 C 1S 0.00001 -0.00001 0.00001 0.00005 0.00000 104 2S -0.00031 0.00016 -0.00025 -0.00121 0.00000 105 2PX -0.00002 0.00009 -0.00022 -0.00048 0.00000 106 2PY -0.00023 -0.00032 0.00006 0.00009 0.00000 107 2PZ -0.00110 0.00006 -0.00095 -0.00204 0.00000 108 3S -0.00272 0.00113 -0.00154 -0.00716 -0.00001 109 3PX -0.00011 0.00001 -0.00019 -0.00062 0.00000 110 3PY -0.00155 -0.00146 0.00000 0.00147 -0.00003 111 3PZ -0.00378 0.00017 -0.00244 -0.00416 0.00000 112 4XX 0.00003 0.00000 0.00002 0.00011 0.00000 113 4YY 0.00002 0.00001 0.00003 -0.00006 0.00000 114 4ZZ -0.00005 0.00000 -0.00007 -0.00002 0.00000 115 4XY -0.00001 -0.00001 0.00001 0.00001 0.00000 116 4XZ 0.00000 -0.00001 0.00001 0.00005 0.00000 117 4YZ 0.00000 0.00000 0.00001 0.00003 0.00000 118 14 H 1S 0.00001 -0.00001 0.00001 0.00003 0.00000 119 2S 0.00012 -0.00032 0.00025 0.00075 0.00000 120 15 H 1S 0.00006 0.00002 -0.00001 0.00001 0.00000 121 2S 0.00060 0.00004 -0.00010 0.00138 0.00000 122 16 C 1S 0.00004 0.00003 0.00000 0.00018 0.00000 123 2S -0.00027 0.00000 -0.00006 -0.00268 0.00000 124 2PX -0.00093 -0.00025 -0.00009 -0.00109 0.00000 125 2PY -0.00001 -0.00003 0.00005 0.00002 0.00000 126 2PZ -0.00015 -0.00019 -0.00023 -0.00143 0.00000 127 3S 0.00182 0.00182 -0.00019 -0.01143 -0.00002 128 3PX -0.00212 -0.00004 -0.00016 -0.00011 -0.00003 129 3PY 0.00013 -0.00005 0.00041 0.00034 0.00000 130 3PZ 0.00207 -0.00002 -0.00029 -0.00117 -0.00007 131 4XX 0.00007 0.00001 0.00001 0.00018 0.00000 132 4YY -0.00007 -0.00002 0.00000 -0.00016 0.00000 133 4ZZ 0.00003 0.00005 -0.00001 0.00009 0.00000 134 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 135 4XZ 0.00012 0.00004 0.00001 0.00024 0.00000 136 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 137 17 H 1S 0.00005 0.00008 0.00003 0.00007 0.00000 138 2S 0.00103 0.00083 0.00035 0.00211 0.00000 139 18 H 1S -0.00030 -0.00006 -0.00003 -0.00078 0.00000 140 2S -0.00198 -0.00055 -0.00005 -0.00034 0.00002 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00003 0.00010 0.00002 -0.00002 0.00000 147 3PX 0.00011 0.00029 0.00007 -0.00004 0.00000 148 3PY 0.00006 0.00015 0.00001 0.00001 0.00000 149 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00003 0.00008 0.00001 0.00000 0.00000 159 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 160 2PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 161 3S 0.00009 0.00053 0.00006 -0.00004 0.00000 162 3PX 0.00050 0.00131 0.00016 0.00000 0.00000 163 3PY -0.00007 -0.00011 -0.00001 -0.00001 0.00000 164 3PZ -0.00008 -0.00013 -0.00001 0.00011 0.00000 165 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 166 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00002 -0.00003 0.00001 0.00000 0.00000 177 3PX -0.00001 -0.00001 0.00002 0.00001 0.00000 178 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 179 3PZ -0.00002 -0.00005 0.00000 -0.00001 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00004 -0.00006 0.00000 -0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00088 12 4ZZ 0.00000 0.00081 13 4XY 0.00000 0.00000 0.00146 14 4XZ 0.00000 0.00000 0.00000 0.00054 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 16 2 C 1S 0.00000 0.00000 -0.00005 -0.00003 -0.00001 17 2S -0.00025 -0.00002 0.00073 0.00058 0.00020 18 2PX -0.00043 -0.00003 0.00092 0.00070 0.00056 19 2PY -0.00010 0.00001 0.00001 0.00047 0.00000 20 2PZ -0.00012 -0.00009 0.00058 0.00000 0.00000 21 3S -0.00058 -0.00022 0.00052 0.00021 0.00010 22 3PX -0.00057 0.00029 0.00011 0.00006 0.00014 23 3PY -0.00044 -0.00014 0.00004 0.00007 0.00004 24 3PZ -0.00018 -0.00034 0.00015 0.00013 0.00005 25 4XX -0.00004 -0.00004 -0.00001 0.00002 -0.00007 26 4YY 0.00002 0.00000 0.00000 -0.00004 0.00000 27 4ZZ -0.00001 0.00001 -0.00006 0.00000 0.00000 28 4XY 0.00000 -0.00002 0.00000 0.00002 0.00000 29 4XZ -0.00001 0.00000 0.00000 0.00001 0.00001 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 0.00000 0.00002 0.00000 0.00001 33 2PX 0.00003 0.00000 0.00005 0.00000 0.00002 34 2PY 0.00003 0.00000 0.00006 0.00000 0.00002 35 2PZ 0.00001 0.00000 0.00002 0.00000 0.00000 36 3S 0.00006 0.00000 0.00017 0.00000 0.00005 37 3PX 0.00005 0.00000 0.00006 0.00000 0.00007 38 3PY 0.00008 0.00000 0.00015 0.00001 0.00004 39 3PZ 0.00001 0.00001 0.00006 -0.00001 -0.00002 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00033 0.00000 0.00000 0.00000 0.00000 47 2S 0.00363 -0.00053 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00269 0.00000 0.00000 49 2PY 0.00206 -0.00117 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00270 51 3S 0.00373 -0.00103 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00087 0.00000 0.00000 53 3PY 0.00071 -0.00100 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00146 55 4XX -0.00002 0.00001 0.00000 0.00000 0.00000 56 4YY -0.00004 -0.00006 0.00000 0.00000 0.00000 57 4ZZ -0.00006 0.00003 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00029 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 0.00005 61 5 H 1S -0.00054 -0.00053 0.00309 0.00102 0.00080 62 2S -0.00079 -0.00010 0.00068 0.00016 0.00017 63 6 H 1S 0.00002 0.00000 0.00007 0.00000 0.00002 64 2S -0.00018 0.00013 0.00031 0.00000 0.00008 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX -0.00001 -0.00001 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S -0.00006 0.00002 0.00000 0.00000 0.00000 71 3PX -0.00011 -0.00010 0.00000 0.00001 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00005 -0.00001 -0.00002 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00002 -0.00001 -0.00005 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 89 3PY 0.00003 0.00000 0.00001 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 101 12 H 1S 0.00006 0.00000 0.00004 -0.00001 0.00001 102 2S 0.00069 -0.00007 0.00013 -0.00005 0.00003 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00002 0.00002 0.00000 -0.00001 -0.00003 109 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 110 3PY 0.00003 -0.00001 0.00000 -0.00002 0.00002 111 3PZ -0.00002 0.00002 -0.00002 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00001 0.00000 124 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00006 0.00000 0.00007 0.00000 127 3S -0.00007 0.00019 0.00000 0.00006 0.00001 128 3PX -0.00002 0.00012 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 -0.00003 0.00000 0.00002 130 3PZ -0.00009 0.00043 -0.00001 0.00020 0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00001 -0.00002 0.00000 -0.00001 -0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05302 17 2S -0.01117 0.30961 18 2PX 0.00000 0.00000 0.38956 19 2PY 0.00000 0.00000 0.00000 0.41078 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.38513 21 3S -0.04060 0.24167 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09082 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09050 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09718 25 4XX -0.00109 -0.00495 0.00000 0.00000 0.00000 26 4YY -0.00138 0.00068 0.00000 0.00000 0.00000 27 4ZZ -0.00108 -0.00492 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00005 0.00000 -0.00013 0.00000 33 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 34 2PY 0.00000 -0.00013 0.00000 -0.00027 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 36 3S 0.00012 -0.00075 0.00000 -0.00063 0.00000 37 3PX 0.00000 0.00000 -0.00078 0.00000 0.00000 38 3PY 0.00017 -0.00016 0.00000 0.00301 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00071 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 -0.00015 -0.00023 -0.00004 48 2PX 0.00000 -0.00007 -0.00002 -0.00007 -0.00008 49 2PY 0.00000 -0.00026 -0.00033 -0.00048 -0.00008 50 2PZ 0.00000 -0.00002 -0.00007 -0.00002 -0.00001 51 3S -0.00002 -0.00152 0.00038 -0.00555 0.00026 52 3PX -0.00006 -0.00045 0.00031 -0.00073 -0.00012 53 3PY 0.00003 -0.00223 0.00004 -0.00460 0.00056 54 3PZ -0.00002 -0.00016 -0.00021 -0.00017 -0.00094 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00001 0.00003 0.00003 0.00001 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00002 0.00005 0.00006 0.00002 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00001 0.00002 0.00002 0.00000 61 5 H 1S 0.00000 -0.00009 -0.00038 0.00000 -0.00010 62 2S 0.00015 -0.00190 -0.00682 0.00001 -0.00198 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00009 0.00025 0.00017 0.00008 65 7 C 1S 0.00000 -0.00014 -0.00074 -0.00013 -0.00026 66 2S -0.00015 0.00361 0.01636 0.00259 0.00620 67 2PX -0.00062 0.01282 0.02418 0.00724 0.01616 68 2PY -0.00012 0.00261 0.00848 -0.00075 0.00307 69 2PZ -0.00033 0.00689 0.01975 0.00302 0.00168 70 3S 0.00087 0.00421 0.02068 0.00535 0.00282 71 3PX 0.00004 0.00380 0.00413 0.00360 0.01039 72 3PY -0.00021 0.00123 0.00516 0.00112 0.00267 73 3PZ -0.00008 0.00596 0.01143 0.00177 -0.00111 74 4XX -0.00004 0.00097 -0.00051 0.00050 0.00128 75 4YY 0.00000 -0.00020 -0.00036 -0.00001 -0.00014 76 4ZZ 0.00000 -0.00012 -0.00010 0.00005 -0.00030 77 4XY -0.00002 0.00041 0.00056 0.00013 0.00038 78 4XZ -0.00005 0.00104 0.00161 0.00044 0.00002 79 4YZ -0.00001 0.00016 0.00028 0.00006 0.00002 80 8 H 1S 0.00000 -0.00015 -0.00022 0.00000 -0.00042 81 2S 0.00021 -0.00278 -0.00302 -0.00001 -0.00676 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00003 -0.00006 -0.00009 -0.00002 84 2PX 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 85 2PY 0.00000 -0.00013 -0.00017 -0.00031 -0.00008 86 2PZ 0.00000 -0.00002 -0.00004 -0.00002 0.00000 87 3S -0.00002 -0.00116 -0.00075 -0.00358 0.00056 88 3PX 0.00000 -0.00030 -0.00002 -0.00022 -0.00024 89 3PY 0.00006 -0.00205 -0.00145 -0.00400 -0.00028 90 3PZ -0.00001 -0.00028 -0.00020 -0.00019 -0.00022 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00001 0.00002 0.00002 0.00001 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00008 0.00010 0.00014 0.00014 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00003 0.00000 0.00008 0.00000 101 12 H 1S -0.00180 0.02859 0.00005 0.09912 0.00004 102 2S -0.00126 0.01167 0.00006 0.06378 0.00006 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00003 0.00000 -0.00009 -0.00005 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 -0.00012 0.00000 -0.00029 -0.00022 107 2PZ 0.00000 -0.00006 0.00000 -0.00006 -0.00007 108 3S -0.00001 -0.00067 -0.00002 -0.00320 -0.00056 109 3PX 0.00000 0.00000 -0.00022 -0.00001 0.00000 110 3PY 0.00007 -0.00183 -0.00001 -0.00407 -0.00221 111 3PZ 0.00000 -0.00081 0.00000 -0.00057 -0.00049 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00001 0.00000 0.00003 0.00004 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00008 0.00006 0.00012 0.00012 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00009 0.00001 0.00014 0.00016 122 16 C 1S 0.00000 -0.00012 0.00000 -0.00013 -0.00091 123 2S -0.00013 0.00326 0.00011 0.00256 0.01933 124 2PX 0.00000 0.00007 0.00050 0.00004 0.00035 125 2PY -0.00010 0.00236 0.00006 -0.00070 0.00991 126 2PZ -0.00094 0.02109 0.00036 0.00986 0.05980 127 3S 0.00063 0.00252 0.00023 0.00561 0.02730 128 3PX 0.00000 0.00004 0.00120 0.00002 0.00026 129 3PY -0.00022 0.00198 0.00009 0.00006 0.00641 130 3PZ -0.00064 0.01612 0.00000 0.00566 0.02755 131 4XX 0.00000 -0.00023 0.00000 -0.00003 -0.00056 132 4YY 0.00000 -0.00017 0.00000 -0.00001 -0.00042 133 4ZZ -0.00007 0.00193 0.00005 0.00092 0.00137 134 4XY 0.00000 0.00000 0.00005 0.00000 0.00001 135 4XZ 0.00000 0.00002 0.00099 0.00001 0.00003 136 4YZ -0.00003 0.00061 0.00001 0.00016 0.00121 137 17 H 1S 0.00000 -0.00013 -0.00011 0.00000 -0.00036 138 2S 0.00016 -0.00282 -0.00274 -0.00003 -0.00481 139 18 H 1S 0.00000 -0.00014 -0.00007 0.00000 -0.00041 140 2S 0.00014 -0.00251 -0.00117 -0.00002 -0.00596 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 148 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 158 2PX 0.00000 -0.00003 -0.00020 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 161 3S 0.00001 -0.00047 -0.00202 0.00000 0.00006 162 3PX 0.00005 -0.00163 -0.00558 -0.00006 -0.00004 163 3PY 0.00000 -0.00003 -0.00005 -0.00006 -0.00001 164 3PZ 0.00001 -0.00012 -0.00042 -0.00001 0.00031 165 4XX 0.00000 0.00001 0.00009 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00003 0.00015 0.00002 0.00000 177 3PX 0.00000 0.00002 0.00006 0.00000 -0.00001 178 3PY 0.00000 0.00000 0.00008 0.00000 0.00000 179 3PZ 0.00000 0.00001 0.00005 0.00001 0.00003 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00003 0.00008 0.00001 -0.00003 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 21 22 23 24 25 21 3S 0.37838 22 3PX 0.00000 0.07328 23 3PY 0.00000 0.00000 0.08222 24 3PZ 0.00000 0.00000 0.00000 0.08420 25 4XX -0.00405 0.00000 0.00000 0.00000 0.00139 26 4YY 0.00227 0.00000 0.00000 0.00000 -0.00022 27 4ZZ -0.00481 0.00000 0.00000 0.00000 -0.00001 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 0.00012 0.00000 0.00017 0.00000 0.00000 32 2S -0.00075 0.00000 -0.00016 0.00000 0.00000 33 2PX 0.00000 -0.00078 0.00000 0.00000 0.00000 34 2PY -0.00063 0.00000 0.00301 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00071 0.00000 36 3S -0.00207 0.00000 0.00293 0.00000 -0.00003 37 3PX 0.00000 -0.00264 0.00000 0.00000 0.00000 38 3PY 0.00293 0.00000 0.01072 0.00000 -0.00008 39 3PZ 0.00000 0.00000 0.00000 -0.00153 0.00000 40 4XX -0.00003 0.00000 -0.00008 0.00000 0.00000 41 4YY 0.00001 0.00000 -0.00007 0.00000 0.00000 42 4ZZ -0.00001 0.00000 -0.00005 0.00000 0.00000 43 4XY 0.00000 -0.00005 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 -0.00005 0.00000 46 4 C 1S 0.00002 0.00009 0.00005 0.00003 0.00000 47 2S -0.00078 -0.00144 -0.00124 -0.00045 0.00000 48 2PX -0.00164 -0.00024 -0.00059 -0.00075 -0.00001 49 2PY -0.00121 -0.00306 0.00013 -0.00075 -0.00001 50 2PZ -0.00008 -0.00047 0.00033 -0.00044 0.00002 51 3S -0.00352 0.00070 -0.00969 0.00009 -0.00009 52 3PX -0.00314 -0.00010 -0.00180 -0.00083 -0.00014 53 3PY -0.00119 -0.00149 -0.00162 0.00062 -0.00010 54 3PZ 0.00052 -0.00040 0.00067 -0.00312 0.00024 55 4XX 0.00001 0.00007 0.00003 0.00002 0.00000 56 4YY 0.00006 0.00005 0.00008 0.00001 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 58 4XY 0.00017 0.00006 0.00015 0.00006 0.00000 59 4XZ 0.00000 0.00000 0.00001 -0.00001 0.00000 60 4YZ 0.00005 0.00007 0.00004 -0.00002 0.00000 61 5 H 1S -0.00267 -0.00306 -0.00001 -0.00071 0.00003 62 2S -0.00980 -0.01162 -0.00001 -0.00320 0.00022 63 6 H 1S 0.00008 0.00015 0.00004 0.00004 0.00000 64 2S 0.00125 0.00184 0.00093 0.00059 0.00001 65 7 C 1S 0.00029 -0.00043 -0.00011 -0.00048 -0.00003 66 2S 0.00342 0.01007 0.00253 0.00592 0.00088 67 2PX 0.01643 0.00618 0.00450 0.00983 -0.00013 68 2PY 0.00295 0.00562 -0.00121 0.00324 0.00044 69 2PZ 0.01301 0.01121 0.00284 -0.00312 0.00081 70 3S -0.01247 0.00918 0.00187 0.00082 0.00149 71 3PX -0.00511 -0.00099 0.00088 0.00592 0.00040 72 3PY 0.00221 0.00480 -0.00090 0.00306 0.00032 73 3PZ 0.00689 0.00748 0.00096 -0.00239 0.00057 74 4XX 0.00407 -0.00026 0.00099 0.00150 0.00004 75 4YY -0.00077 -0.00034 -0.00031 -0.00043 -0.00004 76 4ZZ -0.00212 -0.00017 -0.00054 -0.00073 -0.00002 77 4XY 0.00022 0.00004 0.00023 0.00014 -0.00003 78 4XZ 0.00091 0.00018 0.00020 -0.00006 -0.00008 79 4YZ 0.00011 0.00012 0.00007 0.00000 0.00000 80 8 H 1S -0.00493 -0.00206 -0.00019 -0.00281 0.00000 81 2S -0.02147 -0.00591 -0.00056 -0.01278 -0.00012 82 9 C 1S 0.00001 0.00003 0.00003 0.00002 0.00000 83 2S -0.00068 -0.00073 -0.00102 -0.00035 0.00000 84 2PX 0.00020 -0.00013 0.00095 -0.00020 0.00000 85 2PY -0.00193 -0.00168 -0.00096 -0.00144 -0.00001 86 2PZ -0.00034 -0.00070 0.00041 0.00001 0.00000 87 3S -0.00200 -0.00096 -0.00490 0.00077 0.00004 88 3PX -0.00126 0.00002 -0.00048 -0.00077 -0.00002 89 3PY -0.00616 -0.00213 -0.00342 -0.00194 -0.00024 90 3PZ -0.00078 -0.00106 0.00039 -0.00087 0.00004 91 4XX -0.00003 0.00002 0.00004 0.00003 0.00000 92 4YY 0.00001 -0.00007 0.00002 -0.00004 0.00000 93 4ZZ 0.00003 0.00005 -0.00004 0.00002 0.00000 94 4XY 0.00005 0.00003 0.00009 0.00004 0.00000 95 4XZ 0.00002 0.00000 0.00005 0.00000 0.00000 96 4YZ 0.00006 0.00007 0.00005 -0.00002 0.00000 97 10 H 1S 0.00007 0.00011 -0.00004 0.00008 0.00000 98 2S 0.00085 0.00083 0.00003 0.00088 0.00001 99 11 H 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 100 2S 0.00020 0.00000 -0.00026 0.00000 0.00000 101 12 H 1S 0.04019 0.00006 0.05107 0.00004 -0.00104 102 2S 0.02262 0.00006 0.04846 0.00004 -0.00253 103 13 C 1S 0.00002 0.00000 0.00007 0.00004 0.00000 104 2S -0.00027 0.00000 -0.00095 -0.00072 0.00000 105 2PX 0.00001 -0.00044 0.00000 -0.00002 0.00000 106 2PY -0.00105 -0.00002 -0.00103 -0.00264 0.00000 107 2PZ 0.00042 0.00000 0.00224 -0.00064 0.00000 108 3S -0.00149 -0.00002 -0.00686 -0.00185 -0.00008 109 3PX 0.00004 -0.00155 0.00001 -0.00004 0.00000 110 3PY -0.00296 -0.00004 -0.00365 -0.00542 -0.00007 111 3PZ 0.00124 0.00001 0.00289 -0.00067 -0.00005 112 4XX 0.00000 0.00000 -0.00007 0.00007 0.00000 113 4YY 0.00001 0.00000 0.00003 -0.00002 0.00000 114 4ZZ 0.00001 0.00000 0.00011 -0.00003 0.00000 115 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00005 0.00000 0.00004 0.00012 0.00000 118 14 H 1S 0.00000 -0.00003 -0.00008 0.00014 0.00000 119 2S 0.00020 0.00001 -0.00016 0.00105 0.00001 120 15 H 1S 0.00001 -0.00003 -0.00008 0.00013 0.00000 121 2S 0.00036 -0.00009 -0.00001 0.00093 0.00000 122 16 C 1S -0.00007 -0.00001 -0.00035 -0.00113 0.00000 123 2S 0.00229 0.00005 0.00281 0.01501 -0.00024 124 2PX -0.00007 0.00285 -0.00002 0.00034 0.00000 125 2PY 0.00181 0.00004 -0.00164 0.00727 -0.00002 126 2PZ 0.02078 0.00013 0.00296 0.02281 -0.00062 127 3S -0.01106 0.00011 0.00337 0.02165 -0.00091 128 3PX -0.00018 0.00375 -0.00002 0.00031 -0.00001 129 3PY 0.00260 0.00007 -0.00248 0.00545 -0.00019 130 3PZ -0.00023 -0.00008 -0.00065 0.00966 -0.00112 131 4XX -0.00091 -0.00001 0.00001 -0.00106 0.00001 132 4YY -0.00036 0.00000 -0.00029 -0.00064 0.00000 133 4ZZ 0.00262 0.00002 0.00048 0.00096 -0.00001 134 4XY 0.00000 0.00007 0.00000 0.00000 0.00000 135 4XZ 0.00001 0.00049 0.00000 0.00001 0.00000 136 4YZ 0.00026 0.00000 0.00033 0.00022 -0.00001 137 17 H 1S -0.00123 0.00007 0.00007 -0.00310 0.00001 138 2S -0.00921 -0.00259 -0.00002 -0.00718 0.00028 139 18 H 1S -0.00181 0.00006 0.00006 -0.00257 0.00000 140 2S -0.00648 -0.00098 0.00010 -0.00928 0.00016 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00002 0.00000 -0.00002 0.00000 0.00000 143 2PX -0.00002 0.00002 -0.00007 0.00000 0.00000 144 2PY -0.00001 0.00007 -0.00001 0.00000 0.00000 145 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 146 3S -0.00045 -0.00013 -0.00030 -0.00006 0.00000 147 3PX -0.00017 0.00021 -0.00052 0.00001 0.00000 148 3PY -0.00023 0.00057 -0.00007 0.00003 0.00000 149 3PZ -0.00002 -0.00001 -0.00006 0.00008 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 153 4XY -0.00001 0.00000 -0.00001 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S -0.00001 -0.00004 -0.00001 0.00000 0.00000 157 2S 0.00037 0.00047 0.00010 -0.00006 0.00000 158 2PX -0.00311 -0.00311 -0.00023 -0.00019 0.00002 159 2PY -0.00008 0.00014 -0.00009 -0.00001 0.00000 160 2PZ -0.00049 -0.00014 -0.00004 0.00064 0.00000 161 3S 0.00022 -0.00002 0.00035 -0.00020 0.00004 162 3PX -0.01733 -0.01125 -0.00090 -0.00063 0.00061 163 3PY -0.00038 0.00047 -0.00037 -0.00006 -0.00001 164 3PZ -0.00263 -0.00074 -0.00016 0.00380 0.00002 165 4XX -0.00007 0.00039 0.00000 0.00001 0.00001 166 4YY 0.00012 -0.00014 0.00000 0.00002 0.00000 167 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 168 4XY 0.00002 0.00003 -0.00006 0.00000 0.00000 169 4XZ -0.00001 0.00001 0.00000 0.00001 0.00000 170 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00003 0.00003 -0.00002 -0.00001 0.00000 173 2PX 0.00014 0.00000 0.00001 -0.00005 0.00000 174 2PY 0.00000 -0.00004 -0.00002 0.00000 0.00000 175 2PZ -0.00001 0.00002 -0.00001 0.00002 0.00000 176 3S 0.00023 0.00050 -0.00004 -0.00006 0.00000 177 3PX -0.00006 -0.00005 -0.00031 -0.00012 -0.00001 178 3PY -0.00046 0.00022 0.00000 0.00002 -0.00001 179 3PZ 0.00019 0.00018 0.00007 0.00035 0.00000 180 4XX -0.00005 -0.00004 -0.00004 0.00000 0.00000 181 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 182 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 183 4XY -0.00001 -0.00002 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00006 0.00000 0.00005 -0.00002 0.00000 187 2S 0.00180 0.00033 0.00087 -0.00049 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00021 -0.00012 -0.00009 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00185 27 4ZZ -0.00024 0.00144 28 4XY 0.00000 0.00000 0.00068 29 4XZ 0.00000 0.00000 0.00000 0.00116 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00001 -0.00001 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 38 3PY -0.00007 -0.00005 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 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 0.00002 0.00000 0.00001 0.00000 0.00000 48 2PX 0.00002 0.00001 0.00000 0.00001 0.00001 49 2PY 0.00008 -0.00001 0.00008 0.00000 0.00002 50 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 51 3S 0.00042 -0.00008 0.00007 0.00000 0.00003 52 3PX 0.00006 0.00017 0.00001 0.00001 0.00003 53 3PY 0.00051 -0.00018 0.00011 0.00001 0.00003 54 3PZ 0.00001 -0.00012 0.00003 0.00005 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 62 2S -0.00021 0.00020 0.00000 -0.00005 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00000 0.00000 0.00000 0.00000 65 7 C 1S 0.00000 0.00000 -0.00002 -0.00005 -0.00001 66 2S -0.00021 -0.00001 0.00044 0.00112 0.00018 67 2PX -0.00042 -0.00012 0.00050 0.00113 0.00036 68 2PY -0.00001 0.00014 0.00011 0.00050 0.00005 69 2PZ -0.00005 -0.00024 0.00050 0.00007 0.00005 70 3S -0.00105 0.00022 0.00026 0.00070 0.00007 71 3PX -0.00080 0.00014 0.00004 0.00011 0.00011 72 3PY -0.00017 -0.00001 0.00013 0.00016 0.00004 73 3PZ -0.00021 -0.00039 0.00013 -0.00004 0.00000 74 4XX -0.00002 -0.00006 -0.00003 -0.00008 0.00002 75 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 76 4ZZ -0.00002 0.00002 -0.00003 0.00001 -0.00001 77 4XY 0.00000 -0.00001 0.00000 0.00003 0.00000 78 4XZ -0.00001 0.00000 0.00005 0.00004 0.00000 79 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 80 8 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 81 2S -0.00018 0.00070 -0.00001 0.00002 -0.00001 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00001 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00005 0.00000 0.00004 0.00000 0.00002 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00029 -0.00015 0.00004 0.00000 0.00003 88 3PX 0.00001 0.00002 0.00000 0.00000 0.00001 89 3PY 0.00047 -0.00007 0.00011 -0.00002 0.00005 90 3PZ 0.00000 -0.00002 0.00001 0.00000 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00002 0.00001 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00772 -0.00109 0.00001 0.00000 0.00001 102 2S 0.00694 -0.00278 0.00000 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 0.00000 0.00000 0.00000 0.00001 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00005 -0.00001 0.00000 0.00000 0.00006 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 108 3S 0.00026 -0.00003 0.00000 0.00000 0.00007 109 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PY 0.00052 -0.00031 0.00000 0.00000 0.00019 111 3PZ 0.00001 0.00003 0.00000 0.00000 0.00002 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00001 0.00000 0.00000 -0.00001 -0.00001 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00001 0.00001 0.00000 0.00000 -0.00001 122 16 C 1S 0.00000 -0.00008 0.00000 0.00000 -0.00003 123 2S -0.00022 0.00203 0.00000 0.00002 0.00057 124 2PX 0.00000 0.00004 0.00004 0.00103 0.00001 125 2PY -0.00001 0.00101 0.00000 0.00001 0.00017 126 2PZ -0.00029 0.00094 0.00001 0.00003 0.00131 127 3S -0.00125 0.00358 0.00000 0.00002 0.00036 128 3PX 0.00000 0.00002 0.00004 0.00068 0.00000 129 3PY -0.00023 0.00076 0.00000 0.00000 0.00022 130 3PZ -0.00073 0.00106 0.00000 0.00001 0.00026 131 4XX 0.00000 0.00001 0.00000 0.00000 -0.00002 132 4YY 0.00002 -0.00006 0.00000 0.00000 0.00000 133 4ZZ -0.00006 0.00001 0.00000 0.00000 -0.00001 134 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 135 4XZ 0.00000 -0.00001 0.00002 -0.00013 0.00000 136 4YZ 0.00000 -0.00004 0.00000 0.00000 -0.00001 137 17 H 1S 0.00000 0.00004 0.00000 0.00006 0.00000 138 2S -0.00011 0.00000 0.00000 0.00027 -0.00002 139 18 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 140 2S -0.00015 0.00020 0.00000 0.00022 -0.00002 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00001 -0.00001 0.00000 -0.00001 0.00000 162 3PX -0.00004 -0.00003 -0.00002 -0.00003 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00001 -0.00001 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05302 32 2S -0.01117 0.30961 33 2PX 0.00000 0.00000 0.38956 34 2PY 0.00000 0.00000 0.00000 0.41078 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38512 36 3S -0.04060 0.24167 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09082 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09050 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09718 40 4XX -0.00109 -0.00495 0.00000 0.00000 0.00000 41 4YY -0.00138 0.00068 0.00000 0.00000 0.00000 42 4ZZ -0.00108 -0.00492 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 -0.00017 -0.00095 -0.00024 -0.00025 47 2S -0.00020 0.00481 0.01895 0.00436 0.00528 48 2PX -0.00083 0.01582 0.02892 0.01089 0.01434 49 2PY -0.00023 0.00478 0.01400 -0.00065 0.00375 50 2PZ -0.00023 0.00444 0.01445 0.00306 -0.00014 51 3S 0.00107 0.00018 0.02071 0.00898 0.00235 52 3PX 0.00027 0.00758 0.00592 0.00540 0.00421 53 3PY -0.00026 0.00108 0.01066 0.00085 0.00323 54 3PZ 0.00006 0.00220 0.00631 0.00156 -0.00022 55 4XX -0.00004 0.00104 -0.00047 0.00092 0.00088 56 4YY 0.00000 -0.00025 -0.00043 -0.00010 -0.00012 57 4ZZ 0.00000 -0.00002 -0.00003 0.00001 -0.00009 58 4XY -0.00005 0.00073 0.00092 0.00001 0.00058 59 4XZ -0.00003 0.00058 0.00070 0.00047 0.00000 60 4YZ -0.00001 0.00020 0.00056 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00009 0.00025 0.00017 0.00008 63 6 H 1S 0.00000 -0.00009 -0.00038 0.00000 -0.00010 64 2S 0.00015 -0.00190 -0.00682 0.00001 -0.00198 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00003 -0.00006 -0.00009 -0.00002 67 2PX 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 68 2PY 0.00000 -0.00013 -0.00017 -0.00031 -0.00008 69 2PZ 0.00000 -0.00002 -0.00004 -0.00002 0.00000 70 3S -0.00002 -0.00116 -0.00075 -0.00358 0.00056 71 3PX 0.00000 -0.00030 -0.00002 -0.00022 -0.00024 72 3PY 0.00006 -0.00205 -0.00145 -0.00400 -0.00028 73 3PZ -0.00001 -0.00028 -0.00020 -0.00019 -0.00022 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00001 0.00002 0.00002 0.00001 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00008 0.00010 0.00014 0.00014 82 9 C 1S 0.00000 -0.00014 -0.00074 -0.00013 -0.00026 83 2S -0.00015 0.00361 0.01636 0.00259 0.00620 84 2PX -0.00062 0.01282 0.02418 0.00724 0.01616 85 2PY -0.00012 0.00261 0.00848 -0.00075 0.00307 86 2PZ -0.00033 0.00689 0.01975 0.00302 0.00168 87 3S 0.00087 0.00421 0.02068 0.00535 0.00282 88 3PX 0.00004 0.00380 0.00413 0.00360 0.01039 89 3PY -0.00021 0.00123 0.00516 0.00112 0.00267 90 3PZ -0.00008 0.00596 0.01143 0.00177 -0.00111 91 4XX -0.00004 0.00097 -0.00051 0.00050 0.00128 92 4YY 0.00000 -0.00020 -0.00036 -0.00001 -0.00014 93 4ZZ 0.00000 -0.00012 -0.00010 0.00005 -0.00030 94 4XY -0.00002 0.00041 0.00056 0.00013 0.00038 95 4XZ -0.00005 0.00104 0.00161 0.00044 0.00002 96 4YZ -0.00001 0.00016 0.00028 0.00006 0.00002 97 10 H 1S 0.00000 -0.00015 -0.00022 0.00000 -0.00042 98 2S 0.00021 -0.00278 -0.00302 -0.00001 -0.00676 99 11 H 1S -0.00180 0.02859 0.00005 0.09912 0.00004 100 2S -0.00126 0.01167 0.00006 0.06378 0.00006 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00003 0.00000 0.00008 0.00000 103 13 C 1S 0.00000 -0.00012 0.00000 -0.00013 -0.00091 104 2S -0.00013 0.00326 0.00011 0.00256 0.01933 105 2PX 0.00000 0.00007 0.00050 0.00004 0.00035 106 2PY -0.00010 0.00236 0.00006 -0.00070 0.00992 107 2PZ -0.00094 0.02109 0.00036 0.00986 0.05980 108 3S 0.00063 0.00252 0.00023 0.00561 0.02730 109 3PX 0.00000 0.00004 0.00120 0.00002 0.00026 110 3PY -0.00022 0.00198 0.00009 0.00006 0.00641 111 3PZ -0.00064 0.01612 0.00000 0.00566 0.02754 112 4XX 0.00000 -0.00023 0.00000 -0.00003 -0.00056 113 4YY 0.00000 -0.00017 0.00000 -0.00001 -0.00042 114 4ZZ -0.00007 0.00193 0.00005 0.00092 0.00137 115 4XY 0.00000 0.00000 0.00005 0.00000 0.00001 116 4XZ 0.00000 0.00002 0.00099 0.00001 0.00003 117 4YZ -0.00003 0.00061 0.00001 0.00016 0.00121 118 14 H 1S 0.00000 -0.00013 -0.00011 0.00000 -0.00036 119 2S 0.00016 -0.00282 -0.00274 -0.00003 -0.00481 120 15 H 1S 0.00000 -0.00014 -0.00007 0.00000 -0.00041 121 2S 0.00014 -0.00251 -0.00117 -0.00002 -0.00596 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00003 0.00000 -0.00009 -0.00005 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 -0.00012 0.00000 -0.00029 -0.00022 126 2PZ 0.00000 -0.00006 0.00000 -0.00006 -0.00007 127 3S -0.00001 -0.00067 -0.00002 -0.00320 -0.00056 128 3PX 0.00000 0.00000 -0.00022 -0.00001 0.00000 129 3PY 0.00007 -0.00183 -0.00001 -0.00407 -0.00221 130 3PZ 0.00000 -0.00081 0.00000 -0.00057 -0.00049 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00001 0.00000 0.00003 0.00004 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00008 0.00006 0.00012 0.00012 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00009 0.00001 0.00014 0.00016 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 143 2PX 0.00000 -0.00003 -0.00020 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 146 3S 0.00001 -0.00047 -0.00202 0.00000 0.00006 147 3PX 0.00005 -0.00163 -0.00558 -0.00006 -0.00004 148 3PY 0.00000 -0.00003 -0.00005 -0.00006 -0.00001 149 3PZ 0.00001 -0.00012 -0.00042 -0.00001 0.00031 150 4XX 0.00000 0.00001 0.00009 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 163 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00003 0.00015 0.00002 0.00000 177 3PX 0.00000 0.00002 0.00006 0.00000 -0.00001 178 3PY 0.00000 0.00000 0.00008 0.00000 0.00000 179 3PZ 0.00000 0.00001 0.00005 0.00001 0.00003 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00003 0.00008 0.00001 -0.00003 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 36 37 38 39 40 36 3S 0.37838 37 3PX 0.00000 0.07328 38 3PY 0.00000 0.00000 0.08221 39 3PZ 0.00000 0.00000 0.00000 0.08420 40 4XX -0.00405 0.00000 0.00000 0.00000 0.00139 41 4YY 0.00227 0.00000 0.00000 0.00000 -0.00022 42 4ZZ -0.00481 0.00000 0.00000 0.00000 -0.00001 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 -0.00033 -0.00109 -0.00053 -0.00028 -0.00005 47 2S 0.00593 0.01266 0.00510 0.00354 0.00114 48 2PX 0.02106 0.00601 0.00617 0.00645 -0.00054 49 2PY 0.00301 0.00895 -0.00112 0.00235 0.00084 50 2PZ 0.00578 0.00773 0.00172 -0.00121 0.00100 51 3S -0.02555 0.01244 0.00422 -0.00179 0.00198 52 3PX 0.00346 -0.00137 0.00199 0.00111 -0.00064 53 3PY -0.00083 0.00771 0.00106 0.00222 0.00057 54 3PZ 0.00154 0.00453 0.00072 -0.00110 0.00125 55 4XX 0.00165 -0.00021 0.00058 0.00069 0.00005 56 4YY -0.00058 -0.00057 -0.00044 -0.00018 -0.00004 57 4ZZ -0.00022 0.00029 -0.00014 -0.00034 -0.00004 58 4XY 0.00052 0.00011 0.00004 0.00015 -0.00001 59 4XZ 0.00021 0.00006 0.00007 0.00013 0.00002 60 4YZ 0.00010 0.00014 0.00004 0.00005 -0.00007 61 5 H 1S 0.00008 0.00015 0.00004 0.00004 0.00000 62 2S 0.00125 0.00184 0.00093 0.00059 0.00001 63 6 H 1S -0.00267 -0.00306 -0.00001 -0.00071 0.00003 64 2S -0.00980 -0.01162 -0.00001 -0.00320 0.00022 65 7 C 1S 0.00001 0.00003 0.00003 0.00002 0.00000 66 2S -0.00068 -0.00073 -0.00102 -0.00035 0.00000 67 2PX 0.00020 -0.00013 0.00095 -0.00020 0.00000 68 2PY -0.00193 -0.00168 -0.00096 -0.00144 -0.00001 69 2PZ -0.00034 -0.00070 0.00041 0.00001 0.00000 70 3S -0.00200 -0.00096 -0.00490 0.00077 0.00004 71 3PX -0.00126 0.00002 -0.00048 -0.00077 -0.00002 72 3PY -0.00616 -0.00213 -0.00342 -0.00194 -0.00024 73 3PZ -0.00078 -0.00106 0.00039 -0.00087 0.00004 74 4XX -0.00003 0.00002 0.00004 0.00003 0.00000 75 4YY 0.00001 -0.00007 0.00002 -0.00004 0.00000 76 4ZZ 0.00003 0.00005 -0.00004 0.00002 0.00000 77 4XY 0.00005 0.00003 0.00009 0.00004 0.00000 78 4XZ 0.00002 0.00000 0.00005 0.00000 0.00000 79 4YZ 0.00006 0.00007 0.00005 -0.00002 0.00000 80 8 H 1S 0.00007 0.00011 -0.00004 0.00008 0.00000 81 2S 0.00085 0.00083 0.00003 0.00088 0.00001 82 9 C 1S 0.00029 -0.00043 -0.00011 -0.00048 -0.00003 83 2S 0.00342 0.01007 0.00253 0.00592 0.00088 84 2PX 0.01643 0.00618 0.00450 0.00983 -0.00013 85 2PY 0.00295 0.00561 -0.00121 0.00324 0.00044 86 2PZ 0.01301 0.01121 0.00284 -0.00312 0.00081 87 3S -0.01247 0.00918 0.00187 0.00082 0.00149 88 3PX -0.00511 -0.00099 0.00088 0.00592 0.00040 89 3PY 0.00221 0.00480 -0.00090 0.00306 0.00032 90 3PZ 0.00689 0.00748 0.00096 -0.00239 0.00057 91 4XX 0.00407 -0.00026 0.00099 0.00150 0.00004 92 4YY -0.00077 -0.00034 -0.00031 -0.00043 -0.00004 93 4ZZ -0.00212 -0.00017 -0.00054 -0.00073 -0.00002 94 4XY 0.00022 0.00004 0.00023 0.00014 -0.00003 95 4XZ 0.00091 0.00018 0.00020 -0.00006 -0.00008 96 4YZ 0.00011 0.00012 0.00007 0.00000 0.00000 97 10 H 1S -0.00493 -0.00206 -0.00019 -0.00281 0.00000 98 2S -0.02147 -0.00591 -0.00056 -0.01278 -0.00012 99 11 H 1S 0.04019 0.00006 0.05107 0.00004 -0.00104 100 2S 0.02262 0.00006 0.04846 0.00004 -0.00253 101 12 H 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 102 2S 0.00020 0.00000 -0.00026 0.00000 0.00000 103 13 C 1S -0.00007 -0.00001 -0.00035 -0.00113 0.00000 104 2S 0.00229 0.00005 0.00281 0.01501 -0.00024 105 2PX -0.00007 0.00285 -0.00002 0.00034 0.00000 106 2PY 0.00181 0.00004 -0.00164 0.00727 -0.00002 107 2PZ 0.02078 0.00013 0.00296 0.02281 -0.00062 108 3S -0.01106 0.00011 0.00337 0.02165 -0.00091 109 3PX -0.00018 0.00375 -0.00002 0.00031 -0.00001 110 3PY 0.00260 0.00007 -0.00248 0.00545 -0.00019 111 3PZ -0.00023 -0.00008 -0.00065 0.00966 -0.00112 112 4XX -0.00091 -0.00001 0.00001 -0.00106 0.00001 113 4YY -0.00036 0.00000 -0.00029 -0.00064 0.00000 114 4ZZ 0.00262 0.00002 0.00048 0.00096 -0.00001 115 4XY 0.00000 0.00007 0.00000 0.00000 0.00000 116 4XZ 0.00001 0.00049 0.00000 0.00001 0.00000 117 4YZ 0.00026 0.00000 0.00033 0.00022 -0.00001 118 14 H 1S -0.00123 0.00007 0.00007 -0.00310 0.00001 119 2S -0.00921 -0.00259 -0.00002 -0.00718 0.00028 120 15 H 1S -0.00181 0.00006 0.00006 -0.00257 0.00000 121 2S -0.00648 -0.00098 0.00010 -0.00928 0.00016 122 16 C 1S 0.00002 0.00000 0.00007 0.00004 0.00000 123 2S -0.00027 0.00000 -0.00095 -0.00072 0.00000 124 2PX 0.00001 -0.00044 0.00000 -0.00002 0.00000 125 2PY -0.00105 -0.00002 -0.00103 -0.00264 0.00000 126 2PZ 0.00042 0.00000 0.00224 -0.00064 0.00000 127 3S -0.00149 -0.00002 -0.00686 -0.00185 -0.00008 128 3PX 0.00004 -0.00155 0.00001 -0.00004 0.00000 129 3PY -0.00296 -0.00004 -0.00365 -0.00542 -0.00007 130 3PZ 0.00124 0.00001 0.00289 -0.00067 -0.00005 131 4XX 0.00000 0.00000 -0.00007 0.00007 0.00000 132 4YY 0.00001 0.00000 0.00003 -0.00002 0.00000 133 4ZZ 0.00001 0.00000 0.00011 -0.00003 0.00000 134 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00005 0.00000 0.00004 0.00012 0.00000 137 17 H 1S 0.00000 -0.00003 -0.00008 0.00014 0.00000 138 2S 0.00020 0.00001 -0.00016 0.00105 0.00001 139 18 H 1S 0.00001 -0.00003 -0.00008 0.00013 0.00000 140 2S 0.00036 -0.00009 -0.00001 0.00093 0.00000 141 19 O 1S -0.00001 -0.00004 -0.00001 0.00000 0.00000 142 2S 0.00037 0.00047 0.00010 -0.00006 0.00000 143 2PX -0.00311 -0.00311 -0.00023 -0.00019 0.00002 144 2PY -0.00008 0.00014 -0.00009 -0.00001 0.00000 145 2PZ -0.00049 -0.00014 -0.00004 0.00064 0.00000 146 3S 0.00022 -0.00002 0.00035 -0.00020 0.00004 147 3PX -0.01733 -0.01125 -0.00090 -0.00063 0.00061 148 3PY -0.00038 0.00047 -0.00037 -0.00006 -0.00001 149 3PZ -0.00263 -0.00074 -0.00016 0.00380 0.00002 150 4XX -0.00007 0.00039 0.00000 0.00001 0.00001 151 4YY 0.00012 -0.00014 0.00000 0.00002 0.00000 152 4ZZ -0.00002 -0.00006 0.00000 -0.00001 0.00000 153 4XY 0.00002 0.00003 -0.00006 0.00000 0.00000 154 4XZ -0.00001 0.00001 0.00000 0.00001 0.00000 155 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00002 0.00000 -0.00002 0.00000 0.00000 158 2PX -0.00002 0.00002 -0.00007 0.00000 0.00000 159 2PY -0.00001 0.00007 -0.00001 0.00000 0.00000 160 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 161 3S -0.00045 -0.00013 -0.00030 -0.00006 0.00000 162 3PX -0.00017 0.00021 -0.00052 0.00001 0.00000 163 3PY -0.00023 0.00057 -0.00007 0.00003 0.00000 164 3PZ -0.00002 -0.00001 -0.00006 0.00008 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 168 4XY -0.00001 0.00000 -0.00001 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00003 0.00003 -0.00002 -0.00001 0.00000 173 2PX 0.00014 0.00000 0.00001 -0.00005 0.00000 174 2PY 0.00000 -0.00004 -0.00002 0.00000 0.00000 175 2PZ -0.00001 0.00002 -0.00001 0.00002 0.00000 176 3S 0.00023 0.00050 -0.00004 -0.00006 0.00000 177 3PX -0.00006 -0.00005 -0.00031 -0.00012 -0.00001 178 3PY -0.00046 0.00022 0.00000 0.00002 -0.00001 179 3PZ 0.00019 0.00018 0.00007 0.00035 0.00000 180 4XX -0.00005 -0.00004 -0.00004 0.00000 0.00000 181 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 182 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 183 4XY -0.00001 -0.00002 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00006 0.00000 0.00005 -0.00002 0.00000 187 2S 0.00180 0.00033 0.00087 -0.00049 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00021 -0.00012 -0.00009 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00024 0.00144 43 4XY 0.00000 0.00000 0.00068 44 4XZ 0.00000 0.00000 0.00000 0.00116 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 46 4 C 1S 0.00000 0.00000 -0.00004 -0.00005 -0.00001 47 2S -0.00021 -0.00019 0.00077 0.00086 0.00023 48 2PX -0.00021 -0.00012 0.00091 0.00108 0.00059 49 2PY -0.00009 0.00002 0.00001 0.00053 0.00000 50 2PZ -0.00006 -0.00010 0.00056 0.00000 0.00000 51 3S -0.00141 0.00029 0.00036 0.00046 0.00009 52 3PX -0.00051 0.00068 0.00007 0.00014 0.00011 53 3PY -0.00017 -0.00019 -0.00002 0.00018 -0.00002 54 3PZ -0.00015 -0.00063 0.00012 0.00021 0.00004 55 4XX -0.00008 0.00000 -0.00005 -0.00001 0.00001 56 4YY 0.00002 -0.00001 0.00000 -0.00001 0.00000 57 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 58 4XY 0.00000 -0.00006 0.00000 0.00000 0.00000 59 4XZ -0.00004 0.00000 0.00002 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00002 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 64 2S -0.00021 0.00020 0.00000 -0.00005 0.00000 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00001 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00005 0.00000 0.00004 0.00000 0.00002 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00029 -0.00015 0.00004 0.00000 0.00003 71 3PX 0.00001 0.00002 0.00000 0.00000 0.00001 72 3PY 0.00047 -0.00007 0.00011 -0.00002 0.00005 73 3PZ 0.00000 -0.00002 0.00001 0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00002 0.00001 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 -0.00002 -0.00005 -0.00001 83 2S -0.00021 -0.00001 0.00044 0.00112 0.00018 84 2PX -0.00042 -0.00012 0.00050 0.00113 0.00036 85 2PY -0.00001 0.00014 0.00011 0.00050 0.00005 86 2PZ -0.00005 -0.00024 0.00050 0.00007 0.00005 87 3S -0.00105 0.00022 0.00026 0.00070 0.00007 88 3PX -0.00080 0.00014 0.00004 0.00011 0.00011 89 3PY -0.00017 -0.00001 0.00013 0.00016 0.00004 90 3PZ -0.00021 -0.00039 0.00013 -0.00004 0.00000 91 4XX -0.00002 -0.00006 -0.00003 -0.00008 0.00002 92 4YY 0.00002 -0.00002 0.00000 -0.00001 0.00000 93 4ZZ -0.00002 0.00002 -0.00003 0.00001 -0.00001 94 4XY 0.00000 -0.00001 0.00000 0.00003 0.00000 95 4XZ -0.00001 0.00000 0.00005 0.00004 0.00000 96 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 97 10 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 98 2S -0.00018 0.00070 -0.00001 0.00002 -0.00001 99 11 H 1S 0.00772 -0.00109 0.00001 0.00000 0.00001 100 2S 0.00694 -0.00278 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 C 1S 0.00000 -0.00008 0.00000 0.00000 -0.00003 104 2S -0.00022 0.00203 0.00000 0.00002 0.00057 105 2PX 0.00000 0.00004 0.00004 0.00103 0.00001 106 2PY -0.00001 0.00101 0.00000 0.00001 0.00017 107 2PZ -0.00029 0.00094 0.00001 0.00003 0.00131 108 3S -0.00125 0.00358 0.00000 0.00002 0.00036 109 3PX 0.00000 0.00002 0.00004 0.00068 0.00000 110 3PY -0.00023 0.00076 0.00000 0.00000 0.00022 111 3PZ -0.00073 0.00106 0.00000 0.00001 0.00026 112 4XX 0.00000 0.00001 0.00000 0.00000 -0.00002 113 4YY 0.00002 -0.00006 0.00000 0.00000 0.00000 114 4ZZ -0.00006 0.00001 0.00000 0.00000 -0.00001 115 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 116 4XZ 0.00000 -0.00001 0.00002 -0.00013 0.00000 117 4YZ 0.00000 -0.00004 0.00000 0.00000 -0.00001 118 14 H 1S 0.00000 0.00004 0.00000 0.00006 0.00000 119 2S -0.00011 0.00000 0.00000 0.00027 -0.00002 120 15 H 1S 0.00000 0.00006 0.00000 0.00004 0.00000 121 2S -0.00015 0.00020 0.00000 0.00022 -0.00002 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 0.00000 0.00000 0.00001 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00005 -0.00001 0.00000 0.00000 0.00006 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 127 3S 0.00026 -0.00003 0.00000 0.00000 0.00007 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00052 -0.00031 0.00000 0.00000 0.00019 130 3PZ 0.00001 0.00003 0.00000 0.00000 0.00002 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00001 0.00000 0.00000 -0.00001 -0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00001 0.00001 0.00000 0.00000 -0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00001 -0.00001 0.00000 -0.00001 0.00000 147 3PX -0.00004 -0.00003 -0.00002 -0.00003 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00001 -0.00001 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05399 47 2S -0.01374 0.32469 48 2PX 0.00000 0.00000 0.38944 49 2PY 0.00000 0.00000 0.00000 0.42584 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.35073 51 3S -0.03163 0.21601 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.08855 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07830 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.12218 55 4XX -0.00137 -0.00191 0.00000 0.00000 0.00000 56 4YY -0.00138 -0.00115 0.00000 0.00000 0.00000 57 4ZZ -0.00099 -0.00898 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00020 -0.00011 -0.00061 -0.00003 62 2S 0.00022 -0.00291 -0.00195 -0.00807 -0.00047 63 6 H 1S -0.00206 0.03202 0.05313 0.03093 0.01355 64 2S -0.00148 0.01443 0.03449 0.01921 0.00870 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 -0.00003 0.00000 0.00000 67 2PX 0.00000 -0.00001 -0.00007 -0.00002 -0.00001 68 2PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00001 -0.00024 -0.00104 -0.00021 -0.00009 71 3PX 0.00001 -0.00033 -0.00035 -0.00026 0.00002 72 3PY 0.00001 -0.00027 0.00004 0.00002 0.00008 73 3PZ 0.00000 -0.00001 -0.00002 -0.00004 0.00016 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 -0.00001 0.00012 -0.00005 0.00009 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00006 -0.00029 0.00000 0.00000 84 2PX 0.00000 -0.00019 -0.00039 0.00000 0.00001 85 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 86 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00003 87 3S 0.00007 -0.00132 -0.00503 -0.00002 -0.00013 88 3PX 0.00016 -0.00108 0.00058 0.00001 0.00021 89 3PY 0.00000 0.00005 0.00017 -0.00012 0.00001 90 3PZ 0.00000 -0.00008 -0.00036 0.00001 -0.00023 91 4XX 0.00000 0.00003 0.00020 0.00000 0.00000 92 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 93 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 98 2S 0.00000 -0.00016 -0.00034 0.00006 0.00005 99 11 H 1S 0.00000 -0.00011 -0.00013 -0.00035 -0.00004 100 2S 0.00011 -0.00172 -0.00167 -0.00496 -0.00050 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 0.00003 0.00044 0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00004 -0.00004 0.00000 -0.00017 105 2PX 0.00000 -0.00008 -0.00004 0.00000 -0.00010 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 -0.00016 -0.00026 0.00000 -0.00014 108 3S 0.00006 -0.00084 -0.00026 0.00000 -0.00334 109 3PX 0.00007 -0.00074 -0.00010 -0.00005 0.00024 110 3PY 0.00000 0.00004 0.00001 0.00000 0.00015 111 3PZ 0.00014 -0.00200 -0.00254 0.00002 -0.00100 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 113 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 114 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00002 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00002 0.00003 0.00000 0.00007 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00013 0.00016 0.00002 0.00028 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 121 2S 0.00001 -0.00027 -0.00012 0.00001 -0.00027 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 124 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 125 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 126 2PZ 0.00000 -0.00001 0.00002 -0.00001 -0.00008 127 3S 0.00001 -0.00030 0.00014 -0.00015 -0.00144 128 3PX 0.00000 -0.00001 -0.00001 0.00011 -0.00019 129 3PY 0.00001 -0.00022 -0.00048 0.00005 0.00035 130 3PZ 0.00002 -0.00028 0.00028 -0.00044 -0.00113 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 -0.00003 0.00000 0.00005 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00001 0.00000 -0.00004 0.00016 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00002 0.00000 0.00000 147 3PX 0.00000 0.00001 0.00005 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.27551 52 3PX 0.00000 0.07832 53 3PY 0.00000 0.00000 0.05822 54 3PZ 0.00000 0.00000 0.00000 0.14298 55 4XX -0.00028 0.00000 0.00000 0.00000 0.00099 56 4YY -0.00160 0.00000 0.00000 0.00000 -0.00013 57 4ZZ -0.00539 0.00000 0.00000 0.00000 0.00009 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00326 -0.00020 -0.00352 -0.00005 0.00000 62 2S -0.01125 -0.00174 -0.01326 -0.00032 0.00022 63 6 H 1S 0.04354 0.02348 0.01319 0.00594 0.00144 64 2S 0.03185 0.02284 0.00964 0.00557 0.00190 65 7 C 1S 0.00001 0.00003 0.00001 0.00000 0.00000 66 2S -0.00013 -0.00074 -0.00020 -0.00010 0.00000 67 2PX -0.00110 -0.00189 -0.00073 -0.00012 0.00000 68 2PY -0.00008 0.00003 0.00001 0.00004 0.00000 69 2PZ -0.00003 -0.00007 -0.00001 0.00019 0.00000 70 3S -0.00229 -0.00419 -0.00226 -0.00046 0.00000 71 3PX -0.00084 -0.00038 -0.00098 -0.00002 0.00003 72 3PY -0.00059 0.00157 -0.00009 0.00024 -0.00005 73 3PZ -0.00015 -0.00016 -0.00012 0.00074 0.00000 74 4XX 0.00000 0.00015 0.00000 0.00001 0.00000 75 4YY 0.00001 -0.00009 0.00002 0.00000 0.00000 76 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 77 4XY -0.00001 0.00001 0.00001 0.00000 0.00000 78 4XZ -0.00001 -0.00001 0.00000 0.00002 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00003 0.00003 -0.00002 -0.00001 0.00000 81 2S 0.00016 0.00085 -0.00030 0.00070 0.00001 82 9 C 1S 0.00008 0.00031 0.00001 0.00000 0.00000 83 2S -0.00153 -0.00486 -0.00008 -0.00008 0.00002 84 2PX -0.00110 -0.00250 -0.00022 -0.00006 0.00014 85 2PY 0.00003 0.00007 -0.00019 0.00000 0.00000 86 2PZ -0.00009 -0.00020 0.00000 -0.00023 0.00001 87 3S -0.00176 -0.01508 -0.00035 -0.00070 0.00025 88 3PX 0.00010 0.00099 -0.00008 0.00023 0.00048 89 3PY 0.00019 0.00029 0.00000 0.00002 -0.00001 90 3PZ -0.00008 -0.00045 -0.00001 0.00045 0.00003 91 4XX -0.00003 0.00047 0.00002 0.00004 0.00000 92 4YY -0.00002 -0.00010 0.00000 -0.00001 0.00000 93 4ZZ 0.00007 -0.00003 0.00000 -0.00001 0.00000 94 4XY 0.00001 0.00001 -0.00005 0.00000 0.00000 95 4XZ -0.00001 -0.00003 0.00000 0.00002 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00009 -0.00024 -0.00002 -0.00035 0.00000 98 2S 0.00184 0.00161 0.00014 -0.00018 -0.00007 99 11 H 1S -0.00424 -0.00169 0.00025 -0.00050 -0.00001 100 2S -0.01393 -0.00405 -0.00097 -0.00126 -0.00037 101 12 H 1S 0.00017 0.00002 0.00035 0.00000 0.00000 102 2S 0.00210 0.00014 0.00336 0.00004 0.00000 103 13 C 1S 0.00004 0.00003 0.00000 0.00018 0.00000 104 2S -0.00027 0.00000 -0.00006 -0.00268 0.00000 105 2PX -0.00093 -0.00025 -0.00009 -0.00109 0.00000 106 2PY -0.00001 -0.00003 0.00005 0.00002 0.00000 107 2PZ -0.00015 -0.00019 -0.00023 -0.00143 0.00000 108 3S 0.00182 0.00182 -0.00019 -0.01144 -0.00002 109 3PX -0.00212 -0.00004 -0.00016 -0.00011 -0.00003 110 3PY 0.00013 -0.00005 0.00041 0.00034 0.00000 111 3PZ 0.00207 -0.00002 -0.00029 -0.00117 -0.00007 112 4XX 0.00007 0.00001 0.00001 0.00018 0.00000 113 4YY -0.00007 -0.00002 0.00000 -0.00016 0.00000 114 4ZZ 0.00003 0.00005 -0.00001 0.00009 0.00000 115 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 116 4XZ 0.00012 0.00004 0.00001 0.00024 0.00000 117 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 118 14 H 1S 0.00005 0.00008 0.00003 0.00007 0.00000 119 2S 0.00103 0.00083 0.00035 0.00211 0.00000 120 15 H 1S -0.00030 -0.00006 -0.00003 -0.00078 0.00000 121 2S -0.00198 -0.00055 -0.00005 -0.00034 0.00002 122 16 C 1S 0.00001 -0.00001 0.00001 0.00005 0.00000 123 2S -0.00031 0.00016 -0.00026 -0.00121 0.00000 124 2PX -0.00002 0.00009 -0.00022 -0.00048 0.00000 125 2PY -0.00023 -0.00032 0.00006 0.00009 0.00000 126 2PZ -0.00110 0.00006 -0.00095 -0.00204 0.00000 127 3S -0.00272 0.00112 -0.00154 -0.00716 -0.00001 128 3PX -0.00011 0.00001 -0.00019 -0.00062 0.00000 129 3PY -0.00155 -0.00146 0.00000 0.00147 -0.00003 130 3PZ -0.00378 0.00017 -0.00244 -0.00416 0.00000 131 4XX 0.00003 0.00000 0.00002 0.00011 0.00000 132 4YY 0.00002 0.00001 0.00003 -0.00006 0.00000 133 4ZZ -0.00005 0.00000 -0.00007 -0.00002 0.00000 134 4XY -0.00001 -0.00001 0.00001 0.00001 0.00000 135 4XZ 0.00000 -0.00001 0.00001 0.00005 0.00000 136 4YZ 0.00000 0.00000 0.00001 0.00003 0.00000 137 17 H 1S 0.00001 -0.00001 0.00001 0.00003 0.00000 138 2S 0.00012 -0.00032 0.00025 0.00075 0.00000 139 18 H 1S 0.00006 0.00002 -0.00001 0.00001 0.00000 140 2S 0.00060 0.00004 -0.00010 0.00138 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00003 0.00008 0.00001 0.00000 0.00000 144 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 146 3S 0.00009 0.00053 0.00006 -0.00004 0.00000 147 3PX 0.00050 0.00131 0.00016 0.00000 0.00000 148 3PY -0.00007 -0.00011 -0.00001 -0.00001 0.00000 149 3PZ -0.00008 -0.00013 -0.00001 0.00011 0.00000 150 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 151 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00003 0.00010 0.00002 -0.00002 0.00000 162 3PX 0.00011 0.00029 0.00007 -0.00004 0.00000 163 3PY 0.00006 0.00015 0.00001 0.00001 0.00000 164 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00002 -0.00003 0.00001 0.00000 0.00000 177 3PX -0.00001 -0.00001 0.00002 0.00001 0.00000 178 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 179 3PZ -0.00002 -0.00005 0.00000 -0.00001 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00004 -0.00006 0.00000 -0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00088 57 4ZZ 0.00000 0.00081 58 4XY 0.00000 0.00000 0.00146 59 4XZ 0.00000 0.00000 0.00000 0.00054 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 61 5 H 1S 0.00002 0.00000 0.00007 0.00000 0.00002 62 2S -0.00018 0.00013 0.00031 0.00000 0.00008 63 6 H 1S -0.00054 -0.00053 0.00309 0.00102 0.00080 64 2S -0.00079 -0.00010 0.00068 0.00016 0.00017 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00002 -0.00001 -0.00005 0.00000 0.00000 71 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 72 3PY 0.00003 0.00000 0.00001 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00001 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX -0.00001 -0.00001 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S -0.00006 0.00002 0.00000 0.00000 0.00000 88 3PX -0.00011 -0.00010 0.00000 0.00001 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00005 -0.00001 -0.00002 0.00000 99 11 H 1S 0.00006 0.00000 0.00004 -0.00001 0.00001 100 2S 0.00069 -0.00007 0.00013 -0.00005 0.00003 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00000 0.00001 0.00000 105 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00006 0.00000 0.00007 0.00000 108 3S -0.00007 0.00019 0.00000 0.00006 0.00001 109 3PX -0.00002 0.00012 0.00000 0.00000 0.00000 110 3PY 0.00000 0.00000 -0.00003 0.00000 0.00002 111 3PZ -0.00009 0.00043 -0.00001 0.00020 0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00001 -0.00002 0.00000 -0.00001 -0.00001 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 0.00002 0.00000 -0.00001 -0.00003 128 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 129 3PY 0.00003 -0.00001 0.00000 -0.00002 0.00002 130 3PZ -0.00002 0.00002 -0.00002 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.21538 62 2S 0.11173 0.15412 63 6 H 1S -0.00001 -0.00081 0.21538 64 2S -0.00081 -0.00496 0.11173 0.15412 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 2.05238 66 2S 0.00000 0.00009 0.00000 0.00000 -0.01288 67 2PX 0.00000 0.00030 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 69 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 70 3S 0.00008 0.00122 0.00000 -0.00015 -0.03565 71 3PX 0.00003 0.00058 0.00001 0.00010 0.00000 72 3PY 0.00001 0.00014 0.00000 0.00004 0.00000 73 3PZ -0.00002 -0.00018 0.00000 0.00001 0.00000 74 4XX 0.00000 -0.00003 0.00000 0.00000 -0.00108 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00115 76 4ZZ 0.00000 0.00001 0.00000 0.00000 -0.00131 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00001 0.00000 0.00000 -0.00188 81 2S 0.00002 0.00030 0.00000 0.00001 -0.00117 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00009 -0.00015 84 2PX 0.00000 0.00000 0.00000 0.00030 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00002 -0.00107 86 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 87 3S 0.00000 -0.00015 0.00008 0.00122 0.00065 88 3PX 0.00001 0.00010 0.00003 0.00058 0.00000 89 3PY 0.00000 0.00004 0.00001 0.00014 -0.00047 90 3PZ 0.00000 0.00001 -0.00002 -0.00018 0.00000 91 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 -0.00012 93 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 98 2S 0.00000 0.00001 0.00002 0.00030 0.00014 99 11 H 1S 0.00000 0.00000 -0.00001 -0.00087 0.00000 100 2S 0.00000 -0.00013 -0.00074 -0.00427 0.00000 101 12 H 1S -0.00001 -0.00087 0.00000 0.00000 0.00000 102 2S -0.00074 -0.00427 0.00000 -0.00013 0.00014 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00007 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00008 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 107 2PZ 0.00000 -0.00001 0.00000 0.00029 0.00000 108 3S 0.00000 -0.00002 0.00005 0.00076 0.00001 109 3PX 0.00000 -0.00004 -0.00005 0.00000 0.00000 110 3PY 0.00000 0.00002 0.00001 0.00016 0.00000 111 3PZ 0.00000 -0.00012 0.00017 0.00195 0.00002 112 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00002 0.00000 -0.00018 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00002 0.00000 121 2S 0.00000 0.00000 0.00003 0.00045 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00007 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00029 0.00000 -0.00001 0.00000 127 3S 0.00005 0.00076 0.00000 -0.00002 0.00002 128 3PX -0.00005 0.00000 0.00000 -0.00004 0.00005 129 3PY 0.00001 0.00015 0.00000 0.00002 0.00000 130 3PZ 0.00017 0.00195 0.00000 -0.00012 0.00009 131 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00018 0.00000 0.00002 0.00001 139 18 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 140 2S 0.00003 0.00045 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 -0.00001 -0.00001 147 3PX 0.00000 0.00000 0.00000 -0.00004 0.00002 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00008 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 158 2PX 0.00000 0.00000 0.00000 0.00000 -0.00022 159 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 160 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 161 3S 0.00000 -0.00001 0.00000 0.00000 0.00084 162 3PX 0.00000 -0.00004 0.00000 0.00000 -0.00232 163 3PY 0.00000 0.00000 0.00000 0.00000 -0.00045 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00034 165 4XX 0.00000 0.00000 0.00000 0.00000 -0.00015 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 -0.00006 169 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 170 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00008 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00022 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.32845 67 2PX 0.00000 0.33721 68 2PY 0.00000 0.00000 0.40986 69 2PZ 0.00000 0.00000 0.00000 0.41110 70 3S 0.23200 0.00000 0.00000 0.00000 0.33641 71 3PX 0.00000 0.05926 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.09448 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.08799 0.00000 74 4XX -0.00526 0.00000 0.00000 0.00000 -0.00727 75 4YY -0.00445 0.00000 0.00000 0.00000 -0.00229 76 4ZZ -0.00082 0.00000 0.00000 0.00000 0.00188 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.03136 -0.00004 0.01479 0.08603 0.04160 81 2S 0.01371 -0.00013 0.00934 0.05350 0.02400 82 9 C 1S -0.00015 0.00000 -0.00107 0.00000 0.00065 83 2S 0.00383 0.00000 0.02318 0.00000 0.00393 84 2PX 0.00000 0.00168 0.00000 0.00000 0.00000 85 2PY 0.02318 0.00000 0.08377 0.00000 0.02972 86 2PZ 0.00000 0.00000 0.00000 0.00045 0.00000 87 3S 0.00393 0.00000 0.02972 0.00000 -0.01844 88 3PX 0.00000 0.00264 0.00000 0.00000 0.00000 89 3PY 0.01326 0.00000 0.03162 0.00000 0.00659 90 3PZ 0.00000 0.00000 0.00000 0.00312 0.00000 91 4XX -0.00031 0.00000 -0.00104 0.00000 -0.00121 92 4YY 0.00294 0.00000 0.00392 0.00000 0.00448 93 4ZZ -0.00027 0.00000 -0.00070 0.00000 -0.00157 94 4XY 0.00000 0.00074 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00112 0.00000 97 10 H 1S -0.00012 0.00000 -0.00035 -0.00011 -0.00323 98 2S -0.00213 0.00001 -0.00507 -0.00152 -0.01203 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00009 100 2S 0.00007 0.00002 0.00035 0.00002 0.00160 101 12 H 1S -0.00011 -0.00021 -0.00026 -0.00003 -0.00299 102 2S -0.00200 -0.00249 -0.00462 -0.00064 -0.01125 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00042 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00011 106 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00009 107 2PZ -0.00001 -0.00001 -0.00001 -0.00001 -0.00122 108 3S -0.00038 -0.00029 -0.00028 -0.00036 -0.00483 109 3PX -0.00005 0.00000 0.00000 -0.00009 0.00014 110 3PY -0.00004 -0.00012 0.00005 -0.00031 -0.00036 111 3PZ -0.00028 -0.00023 -0.00039 -0.00012 -0.00484 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00003 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 114 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00004 115 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 116 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00007 119 2S 0.00007 0.00001 0.00000 0.00008 0.00150 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00012 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00004 123 2S -0.00003 -0.00004 0.00000 -0.00013 -0.00036 124 2PX -0.00004 -0.00002 0.00000 -0.00008 -0.00095 125 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 126 2PZ -0.00013 -0.00019 0.00000 -0.00035 -0.00017 127 3S -0.00047 -0.00065 0.00000 -0.00211 0.00093 128 3PX -0.00040 -0.00004 0.00000 0.00028 -0.00216 129 3PY 0.00000 0.00000 0.00018 0.00000 0.00000 130 3PZ -0.00174 -0.00177 0.00000 -0.00448 0.00046 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00007 133 4ZZ 0.00001 0.00002 0.00000 0.00003 0.00013 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00001 0.00002 0.00000 0.00005 0.00011 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00044 138 2S -0.00032 -0.00003 -0.00004 -0.00110 -0.00287 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 140 2S 0.00010 0.00015 0.00001 0.00023 0.00092 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00009 142 2S -0.00001 -0.00003 -0.00003 -0.00001 0.00146 143 2PX -0.00002 0.00002 -0.00012 0.00000 -0.00038 144 2PY -0.00008 -0.00007 -0.00024 -0.00001 -0.00317 145 2PZ 0.00000 0.00000 -0.00004 0.00000 -0.00009 146 3S -0.00031 -0.00072 0.00113 -0.00045 0.00872 147 3PX -0.00058 0.00017 -0.00194 -0.00009 -0.00187 148 3PY -0.00244 -0.00113 -0.00399 -0.00031 -0.01433 149 3PZ -0.00008 0.00008 -0.00067 -0.00009 -0.00047 150 4XX 0.00000 0.00000 -0.00003 0.00000 0.00002 151 4YY -0.00001 -0.00001 -0.00005 0.00000 -0.00042 152 4ZZ 0.00000 0.00000 -0.00001 0.00000 -0.00005 153 4XY 0.00001 0.00001 0.00009 0.00000 -0.00001 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00001 0.00002 0.00000 0.00001 156 20 O 1S -0.00004 -0.00050 -0.00003 -0.00013 0.00147 157 2S 0.00071 0.00951 0.00083 0.00248 -0.02194 158 2PX 0.01197 0.03578 0.00495 0.01074 0.00932 159 2PY 0.00128 0.00482 -0.00024 0.00093 0.00235 160 2PZ 0.00225 0.00952 0.00073 -0.00026 -0.00024 161 3S -0.00725 0.01394 -0.00199 0.00462 -0.07267 162 3PX 0.02360 0.03345 0.00692 0.01186 0.01574 163 3PY 0.00404 0.00872 -0.00310 0.00188 0.00620 164 3PZ 0.00391 0.00962 0.00100 -0.00449 -0.00248 165 4XX 0.00219 0.00034 0.00087 0.00121 0.00259 166 4YY -0.00001 0.00048 0.00000 0.00009 0.00056 167 4ZZ -0.00019 -0.00036 0.00016 -0.00005 0.00020 168 4XY 0.00068 0.00142 0.00043 0.00047 0.00029 169 4XZ 0.00073 0.00072 0.00012 0.00013 0.00018 170 4YZ 0.00011 0.00036 0.00013 -0.00001 0.00002 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00006 172 2S -0.00010 -0.00023 -0.00018 -0.00009 -0.00079 173 2PX -0.00035 -0.00058 -0.00018 -0.00028 -0.00310 174 2PY -0.00003 -0.00038 0.00001 -0.00018 0.00049 175 2PZ -0.00012 -0.00031 -0.00012 -0.00002 -0.00109 176 3S -0.00085 -0.00195 -0.00146 -0.00091 -0.00031 177 3PX -0.00252 -0.00142 -0.00119 -0.00137 -0.00578 178 3PY -0.00026 -0.00219 0.00000 -0.00118 0.00063 179 3PZ -0.00085 -0.00183 -0.00068 0.00002 -0.00226 180 4XX 0.00004 0.00016 -0.00001 0.00008 0.00032 181 4YY -0.00001 -0.00007 0.00000 -0.00002 -0.00017 182 4ZZ 0.00001 0.00003 -0.00001 0.00000 -0.00001 183 4XY 0.00001 0.00004 0.00000 0.00001 0.00004 184 4XZ 0.00000 0.00005 0.00000 0.00001 -0.00008 185 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 187 2S 0.00003 0.00003 0.00003 0.00023 -0.00018 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00013 189 2S 0.00014 0.00056 0.00001 0.00006 0.00115 71 72 73 74 75 71 3PX 0.05442 72 3PY 0.00000 0.08234 73 3PZ 0.00000 0.00000 0.06707 74 4XX 0.00000 0.00000 0.00000 0.00336 75 4YY 0.00000 0.00000 0.00000 -0.00031 0.00183 76 4ZZ 0.00000 0.00000 0.00000 -0.00046 -0.00012 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00016 0.00688 0.04363 -0.00151 -0.00092 81 2S 0.00009 0.00670 0.03916 -0.00414 -0.00151 82 9 C 1S 0.00000 -0.00047 0.00000 0.00000 -0.00012 83 2S 0.00000 0.01326 0.00000 -0.00031 0.00294 84 2PX 0.00264 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.03162 0.00000 -0.00104 0.00392 86 2PZ 0.00000 0.00000 0.00312 0.00000 0.00000 87 3S 0.00000 0.00659 0.00000 -0.00121 0.00448 88 3PX 0.00247 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00971 0.00000 -0.00223 0.00300 90 3PZ 0.00000 0.00000 0.00520 0.00000 0.00000 91 4XX 0.00000 -0.00223 0.00000 0.00001 -0.00003 92 4YY 0.00000 0.00300 0.00000 -0.00003 0.00002 93 4ZZ 0.00000 -0.00148 0.00000 0.00000 -0.00003 94 4XY 0.00037 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00054 0.00000 0.00000 97 10 H 1S 0.00000 -0.00290 -0.00031 0.00000 0.00001 98 2S 0.00004 -0.00790 -0.00144 0.00025 -0.00025 99 11 H 1S 0.00000 0.00023 0.00000 0.00000 0.00000 100 2S 0.00001 0.00306 0.00006 0.00000 0.00001 101 12 H 1S -0.00212 -0.00011 -0.00057 0.00000 0.00005 102 2S -0.00504 -0.00320 -0.00202 -0.00021 0.00077 103 13 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 104 2S -0.00001 -0.00008 -0.00040 0.00000 0.00000 105 2PX 0.00002 -0.00018 0.00011 0.00000 0.00000 106 2PY -0.00022 0.00003 0.00003 0.00000 0.00000 107 2PZ -0.00004 -0.00052 -0.00075 0.00000 0.00000 108 3S -0.00048 -0.00144 -0.00193 0.00001 0.00000 109 3PX -0.00007 -0.00039 0.00011 0.00000 0.00000 110 3PY -0.00069 -0.00008 -0.00021 -0.00002 0.00003 111 3PZ -0.00011 -0.00140 -0.00141 0.00004 -0.00004 112 4XX 0.00001 0.00001 0.00003 0.00000 0.00000 113 4YY -0.00001 0.00003 0.00000 0.00000 0.00000 114 4ZZ 0.00001 -0.00005 -0.00001 0.00000 0.00000 115 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 116 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 117 4YZ -0.00001 0.00000 0.00001 0.00000 0.00000 118 14 H 1S 0.00001 -0.00004 0.00006 0.00000 0.00000 119 2S 0.00005 -0.00011 0.00083 0.00000 0.00000 120 15 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 121 2S -0.00009 0.00012 0.00004 0.00000 0.00000 122 16 C 1S 0.00004 0.00000 0.00013 0.00000 0.00000 123 2S -0.00067 0.00000 -0.00092 0.00000 0.00000 124 2PX -0.00014 0.00000 -0.00089 0.00000 0.00000 125 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 126 2PZ -0.00257 0.00000 -0.00008 -0.00001 0.00000 127 3S -0.00126 0.00000 -0.00280 -0.00005 -0.00010 128 3PX 0.00039 0.00000 -0.00044 0.00002 -0.00002 129 3PY 0.00000 0.00076 0.00000 0.00000 0.00000 130 3PZ -0.00288 0.00000 -0.00161 -0.00048 -0.00011 131 4XX 0.00004 0.00000 -0.00003 0.00000 0.00000 132 4YY -0.00003 0.00000 -0.00008 0.00000 0.00000 133 4ZZ 0.00005 0.00000 0.00020 0.00000 0.00000 134 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 135 4XZ 0.00003 0.00000 0.00018 0.00000 0.00000 136 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 137 17 H 1S -0.00004 -0.00005 -0.00084 0.00000 0.00000 138 2S -0.00003 -0.00005 -0.00410 -0.00003 0.00002 139 18 H 1S 0.00014 0.00002 0.00006 0.00000 0.00000 140 2S 0.00151 0.00019 0.00115 0.00000 0.00000 141 19 O 1S 0.00003 -0.00010 -0.00001 0.00000 0.00000 142 2S -0.00034 0.00109 0.00012 0.00000 0.00000 143 2PX 0.00013 -0.00128 0.00027 0.00000 0.00000 144 2PY 0.00077 -0.00423 0.00020 0.00000 0.00001 145 2PZ 0.00014 -0.00041 0.00007 0.00000 0.00000 146 3S -0.00298 0.01037 -0.00055 -0.00007 0.00008 147 3PX 0.00019 -0.00378 0.00075 0.00000 0.00002 148 3PY 0.00220 -0.01189 0.00056 -0.00011 0.00013 149 3PZ 0.00053 -0.00151 0.00032 0.00002 0.00001 150 4XX 0.00003 -0.00026 0.00005 0.00000 0.00000 151 4YY 0.00008 -0.00055 0.00004 0.00000 0.00000 152 4ZZ 0.00001 -0.00015 -0.00001 0.00000 0.00000 153 4XY 0.00002 0.00007 0.00003 0.00000 0.00001 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00002 0.00004 0.00001 0.00000 0.00000 156 20 O 1S 0.00015 -0.00014 0.00029 -0.00009 0.00000 157 2S -0.00333 0.00169 -0.00346 0.00220 -0.00010 158 2PX 0.00267 0.00105 0.00505 0.00078 -0.00049 159 2PY 0.00038 0.00443 0.00033 0.00101 0.00014 160 2PZ 0.01052 0.00037 0.00097 0.00336 -0.00012 161 3S -0.01066 0.00050 -0.00774 0.00413 0.00024 162 3PX 0.00079 0.00149 0.00683 0.00027 -0.00193 163 3PY 0.00118 0.00980 0.00074 0.00164 -0.00035 164 3PZ 0.01738 0.00067 0.00199 0.00501 -0.00052 165 4XX -0.00030 0.00040 0.00069 -0.00002 -0.00006 166 4YY 0.00049 -0.00013 0.00019 0.00010 -0.00003 167 4ZZ 0.00031 0.00018 -0.00030 -0.00011 0.00000 168 4XY 0.00004 0.00044 0.00008 0.00003 0.00001 169 4XZ 0.00005 0.00002 0.00028 0.00008 -0.00002 170 4YZ 0.00014 0.00007 0.00002 0.00009 0.00000 171 21 C 1S 0.00010 0.00008 0.00003 0.00000 0.00000 172 2S -0.00101 -0.00132 -0.00001 0.00000 -0.00001 173 2PX -0.00169 -0.00049 -0.00113 0.00006 -0.00002 174 2PY -0.00245 -0.00059 -0.00060 -0.00002 0.00000 175 2PZ -0.00198 -0.00024 0.00005 0.00002 -0.00001 176 3S -0.00131 -0.00330 -0.00036 -0.00017 -0.00014 177 3PX -0.00170 -0.00122 -0.00135 0.00001 -0.00021 178 3PY -0.00281 -0.00003 -0.00092 -0.00032 0.00002 179 3PZ -0.00045 -0.00087 0.00000 0.00027 -0.00009 180 4XX 0.00016 0.00000 0.00046 0.00000 0.00000 181 4YY -0.00069 0.00007 -0.00018 0.00000 0.00000 182 4ZZ 0.00071 -0.00007 -0.00007 0.00001 0.00000 183 4XY -0.00012 -0.00005 -0.00001 0.00000 0.00000 184 4XZ 0.00006 0.00001 0.00000 0.00001 0.00000 185 4YZ 0.00000 -0.00002 -0.00001 0.00001 0.00000 186 22 H 1S 0.00046 -0.00006 -0.00019 0.00000 0.00000 187 2S 0.00315 -0.00017 -0.00128 0.00010 0.00001 188 23 H 1S 0.00007 -0.00002 0.00009 0.00000 0.00000 189 2S -0.00005 0.00013 0.00058 -0.00005 0.00000 76 77 78 79 80 76 4ZZ 0.00221 77 4XY 0.00000 0.00129 78 4XZ 0.00000 0.00000 0.00187 79 4YZ 0.00000 0.00000 0.00000 0.00104 80 8 H 1S 0.00637 0.00001 0.00001 0.00214 0.22184 81 2S 0.00674 0.00000 0.00001 0.00042 0.11517 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00027 0.00000 0.00000 0.00000 -0.00012 84 2PX 0.00000 0.00074 0.00000 0.00000 0.00000 85 2PY -0.00070 0.00000 0.00000 0.00000 -0.00035 86 2PZ 0.00000 0.00000 0.00000 0.00112 -0.00011 87 3S -0.00157 0.00000 0.00000 0.00000 -0.00323 88 3PX 0.00000 0.00037 0.00000 0.00000 0.00000 89 3PY -0.00148 0.00000 0.00000 0.00000 -0.00290 90 3PZ 0.00000 0.00000 0.00000 0.00054 -0.00031 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY -0.00003 0.00000 0.00000 0.00000 0.00001 93 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00006 97 10 H 1S 0.00000 0.00000 0.00000 0.00006 -0.00002 98 2S 0.00008 0.00000 0.00000 0.00028 -0.00109 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S -0.00001 0.00004 0.00000 0.00002 -0.00001 102 2S -0.00024 0.00010 -0.00004 0.00007 -0.00072 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00002 0.00000 -0.00002 -0.00001 0.00000 109 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 110 3PY -0.00002 0.00000 -0.00001 0.00001 0.00000 111 3PZ 0.00001 -0.00001 -0.00002 -0.00003 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 0.00001 0.00000 0.00000 124 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00008 0.00000 0.00004 0.00000 0.00000 127 3S 0.00032 0.00000 0.00001 0.00000 0.00007 128 3PX 0.00001 0.00000 0.00000 0.00000 -0.00002 129 3PY 0.00000 -0.00001 0.00000 -0.00001 0.00001 130 3PZ 0.00100 0.00000 0.00001 0.00000 0.00030 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00005 0.00000 -0.00001 0.00000 0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00002 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00005 -0.00005 -0.00001 0.00000 0.00002 147 3PX 0.00003 0.00010 0.00000 0.00003 0.00002 148 3PY 0.00004 0.00011 -0.00001 0.00002 0.00004 149 3PZ -0.00001 0.00001 0.00001 -0.00002 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00001 -0.00003 -0.00005 -0.00001 0.00000 157 2S -0.00020 0.00070 0.00100 0.00015 -0.00007 158 2PX 0.00021 0.00088 0.00342 0.00032 0.00000 159 2PY 0.00000 0.00058 0.00034 0.00013 0.00000 160 2PZ 0.00008 0.00031 -0.00006 0.00000 -0.00026 161 3S -0.00130 0.00098 0.00102 0.00025 -0.00277 162 3PX 0.00141 0.00032 0.00170 0.00018 0.00091 163 3PY -0.00006 0.00123 0.00027 0.00026 -0.00001 164 3PZ -0.00108 0.00014 0.00093 0.00004 -0.00536 165 4XX 0.00002 0.00004 0.00007 0.00002 0.00002 166 4YY 0.00000 0.00003 0.00001 0.00001 0.00000 167 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00009 168 4XY -0.00002 -0.00002 0.00013 -0.00001 0.00000 169 4XZ 0.00000 0.00003 0.00000 0.00000 0.00009 170 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00003 0.00000 0.00001 0.00000 173 2PX 0.00003 0.00006 0.00003 0.00002 0.00000 174 2PY 0.00002 0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00001 0.00004 0.00001 0.00000 0.00000 176 3S 0.00021 0.00010 -0.00007 0.00003 0.00017 177 3PX 0.00035 0.00009 0.00006 0.00004 0.00019 178 3PY 0.00018 -0.00004 -0.00004 -0.00002 0.00023 179 3PZ -0.00005 0.00006 -0.00002 0.00000 -0.00002 180 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00013 -0.00001 -0.00008 0.00000 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 0.00000 0.00002 0.00000 0.00000 81 82 83 84 85 81 2S 0.16283 82 9 C 1S 0.00014 2.05238 83 2S -0.00213 -0.01288 0.32845 84 2PX 0.00001 0.00000 0.00000 0.33721 85 2PY -0.00507 0.00000 0.00000 0.00000 0.40986 86 2PZ -0.00153 0.00000 0.00000 0.00000 0.00000 87 3S -0.01203 -0.03565 0.23200 0.00000 0.00000 88 3PX 0.00004 0.00000 0.00000 0.05926 0.00000 89 3PY -0.00790 0.00000 0.00000 0.00000 0.09448 90 3PZ -0.00144 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00025 -0.00108 -0.00526 0.00000 0.00000 92 4YY -0.00025 -0.00115 -0.00445 0.00000 0.00000 93 4ZZ 0.00008 -0.00131 -0.00082 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00028 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00109 -0.00188 0.03136 -0.00004 0.01479 98 2S -0.00382 -0.00117 0.01371 -0.00013 0.00934 99 11 H 1S 0.00000 0.00000 -0.00011 -0.00021 -0.00026 100 2S -0.00016 0.00014 -0.00200 -0.00249 -0.00462 101 12 H 1S -0.00067 0.00000 0.00000 0.00000 0.00000 102 2S -0.00360 0.00000 0.00007 0.00002 0.00035 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00003 -0.00004 0.00000 105 2PX 0.00000 0.00000 -0.00004 -0.00002 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 107 2PZ 0.00000 0.00000 -0.00013 -0.00019 0.00000 108 3S 0.00013 0.00002 -0.00047 -0.00065 0.00000 109 3PX 0.00002 0.00005 -0.00040 -0.00004 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00018 111 3PZ -0.00004 0.00009 -0.00174 -0.00177 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00001 0.00002 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00001 0.00002 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00004 0.00001 -0.00032 -0.00003 -0.00004 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00001 0.00000 0.00010 0.00015 0.00001 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00008 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00037 0.00000 -0.00001 -0.00001 -0.00001 127 3S 0.00128 0.00001 -0.00038 -0.00029 -0.00028 128 3PX -0.00003 0.00000 -0.00005 0.00000 0.00000 129 3PY 0.00007 0.00000 -0.00004 -0.00012 0.00005 130 3PZ 0.00399 0.00002 -0.00028 -0.00023 -0.00039 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 -0.00001 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00024 0.00000 0.00007 0.00001 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00015 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 -0.00004 -0.00050 -0.00003 142 2S 0.00004 -0.00001 0.00071 0.00951 0.00083 143 2PX 0.00008 -0.00022 0.01197 0.03578 0.00495 144 2PY 0.00015 -0.00002 0.00128 0.00482 -0.00024 145 2PZ -0.00002 -0.00004 0.00225 0.00952 0.00073 146 3S 0.00061 0.00084 -0.00725 0.01394 -0.00199 147 3PX 0.00058 -0.00232 0.02360 0.03345 0.00692 148 3PY 0.00133 -0.00045 0.00404 0.00872 -0.00310 149 3PZ -0.00013 -0.00034 0.00391 0.00962 0.00100 150 4XX 0.00001 -0.00015 0.00219 0.00034 0.00087 151 4YY 0.00002 0.00000 -0.00001 0.00048 0.00000 152 4ZZ -0.00002 0.00000 -0.00019 -0.00036 0.00016 153 4XY 0.00000 -0.00006 0.00068 0.00142 0.00043 154 4XZ -0.00001 -0.00007 0.00073 0.00072 0.00012 155 4YZ -0.00001 -0.00001 0.00011 0.00036 0.00013 156 20 O 1S 0.00014 0.00000 0.00000 0.00000 0.00000 157 2S -0.00204 0.00000 -0.00001 -0.00003 -0.00003 158 2PX 0.00031 0.00000 -0.00002 0.00002 -0.00012 159 2PY -0.00001 0.00000 -0.00008 -0.00007 -0.00024 160 2PZ -0.00569 0.00000 0.00000 0.00000 -0.00004 161 3S -0.01117 -0.00001 -0.00031 -0.00072 0.00113 162 3PX 0.00433 0.00002 -0.00058 0.00017 -0.00194 163 3PY 0.00001 0.00008 -0.00244 -0.00113 -0.00399 164 3PZ -0.02174 0.00000 -0.00008 0.00008 -0.00067 165 4XX -0.00002 0.00000 0.00000 0.00000 -0.00003 166 4YY 0.00002 0.00000 -0.00001 -0.00001 -0.00005 167 4ZZ 0.00063 0.00000 0.00000 0.00000 -0.00001 168 4XY 0.00000 0.00000 0.00001 0.00001 0.00009 169 4XZ 0.00011 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00001 0.00000 0.00000 0.00001 0.00002 171 21 C 1S -0.00001 0.00000 0.00000 0.00000 0.00000 172 2S 0.00023 0.00000 -0.00010 -0.00023 -0.00018 173 2PX 0.00023 0.00000 -0.00035 -0.00058 -0.00018 174 2PY 0.00019 0.00000 -0.00003 -0.00038 0.00001 175 2PZ 0.00030 0.00000 -0.00012 -0.00031 -0.00012 176 3S 0.00154 0.00008 -0.00085 -0.00195 -0.00146 177 3PX 0.00146 0.00022 -0.00252 -0.00142 -0.00119 178 3PY 0.00136 0.00002 -0.00026 -0.00219 0.00000 179 3PZ -0.00014 0.00007 -0.00085 -0.00183 -0.00068 180 4XX 0.00001 0.00000 0.00004 0.00016 -0.00001 181 4YY 0.00002 0.00000 -0.00001 -0.00007 0.00000 182 4ZZ -0.00006 0.00000 0.00001 0.00003 -0.00001 183 4XY 0.00001 0.00000 0.00001 0.00004 0.00000 184 4XZ -0.00001 0.00000 0.00000 0.00005 0.00000 185 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 187 2S -0.00058 0.00000 0.00003 0.00003 0.00003 188 23 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 189 2S 0.00024 0.00000 0.00014 0.00056 0.00001 86 87 88 89 90 86 2PZ 0.41110 87 3S 0.00000 0.33641 88 3PX 0.00000 0.00000 0.05442 89 3PY 0.00000 0.00000 0.00000 0.08234 90 3PZ 0.08799 0.00000 0.00000 0.00000 0.06708 91 4XX 0.00000 -0.00727 0.00000 0.00000 0.00000 92 4YY 0.00000 -0.00229 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00188 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.08603 0.04160 0.00016 0.00688 0.04363 98 2S 0.05350 0.02400 0.00009 0.00670 0.03916 99 11 H 1S -0.00003 -0.00299 -0.00212 -0.00011 -0.00057 100 2S -0.00064 -0.01125 -0.00504 -0.00320 -0.00202 101 12 H 1S 0.00000 0.00009 0.00000 0.00023 0.00000 102 2S 0.00002 0.00160 0.00001 0.00306 0.00006 103 13 C 1S 0.00000 0.00004 0.00004 0.00000 0.00013 104 2S -0.00013 -0.00036 -0.00067 0.00000 -0.00092 105 2PX -0.00008 -0.00095 -0.00014 0.00000 -0.00089 106 2PY 0.00000 0.00000 0.00000 0.00006 0.00000 107 2PZ -0.00035 -0.00017 -0.00257 0.00000 -0.00008 108 3S -0.00211 0.00093 -0.00126 0.00000 -0.00280 109 3PX 0.00028 -0.00216 0.00039 0.00000 -0.00044 110 3PY 0.00000 0.00000 0.00000 0.00076 0.00000 111 3PZ -0.00448 0.00046 -0.00288 0.00000 -0.00161 112 4XX 0.00000 0.00002 0.00004 0.00000 -0.00003 113 4YY 0.00000 -0.00007 -0.00003 0.00000 -0.00008 114 4ZZ 0.00003 0.00013 0.00005 0.00000 0.00020 115 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 116 4XZ 0.00005 0.00011 0.00003 0.00000 0.00018 117 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 118 14 H 1S -0.00001 -0.00044 -0.00004 -0.00005 -0.00084 119 2S -0.00110 -0.00287 -0.00003 -0.00005 -0.00410 120 15 H 1S 0.00000 0.00005 0.00014 0.00002 0.00006 121 2S 0.00023 0.00092 0.00151 0.00019 0.00115 122 16 C 1S 0.00000 0.00001 0.00000 0.00000 0.00001 123 2S 0.00000 -0.00042 -0.00001 -0.00008 -0.00040 124 2PX 0.00000 0.00011 0.00002 -0.00018 0.00011 125 2PY -0.00001 -0.00009 -0.00022 0.00003 0.00003 126 2PZ -0.00001 -0.00122 -0.00004 -0.00052 -0.00075 127 3S -0.00036 -0.00483 -0.00048 -0.00144 -0.00193 128 3PX -0.00009 0.00014 -0.00007 -0.00039 0.00011 129 3PY -0.00031 -0.00036 -0.00069 -0.00008 -0.00021 130 3PZ -0.00012 -0.00484 -0.00011 -0.00140 -0.00141 131 4XX 0.00000 0.00003 0.00001 0.00001 0.00003 132 4YY 0.00000 0.00001 -0.00001 0.00003 0.00000 133 4ZZ 0.00000 -0.00004 0.00001 -0.00005 -0.00001 134 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00001 135 4XZ 0.00000 -0.00001 0.00000 0.00001 0.00000 136 4YZ 0.00000 0.00001 -0.00001 0.00000 0.00001 137 17 H 1S 0.00000 0.00007 0.00001 -0.00004 0.00006 138 2S 0.00008 0.00150 0.00005 -0.00011 0.00083 139 18 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 140 2S 0.00000 0.00012 -0.00009 0.00012 0.00004 141 19 O 1S -0.00013 0.00147 0.00015 -0.00014 0.00029 142 2S 0.00248 -0.02194 -0.00333 0.00169 -0.00346 143 2PX 0.01074 0.00932 0.00267 0.00105 0.00505 144 2PY 0.00093 0.00235 0.00038 0.00443 0.00033 145 2PZ -0.00026 -0.00024 0.01052 0.00037 0.00097 146 3S 0.00462 -0.07267 -0.01066 0.00050 -0.00774 147 3PX 0.01186 0.01574 0.00079 0.00149 0.00683 148 3PY 0.00188 0.00620 0.00118 0.00980 0.00074 149 3PZ -0.00449 -0.00248 0.01738 0.00067 0.00199 150 4XX 0.00121 0.00259 -0.00030 0.00040 0.00069 151 4YY 0.00009 0.00056 0.00049 -0.00013 0.00019 152 4ZZ -0.00005 0.00020 0.00031 0.00018 -0.00030 153 4XY 0.00047 0.00029 0.00004 0.00044 0.00008 154 4XZ 0.00013 0.00018 0.00005 0.00002 0.00028 155 4YZ -0.00001 0.00002 0.00014 0.00007 0.00002 156 20 O 1S 0.00000 -0.00009 0.00003 -0.00010 -0.00001 157 2S -0.00001 0.00146 -0.00034 0.00109 0.00012 158 2PX 0.00000 -0.00038 0.00013 -0.00128 0.00027 159 2PY -0.00001 -0.00317 0.00077 -0.00423 0.00020 160 2PZ 0.00000 -0.00009 0.00014 -0.00041 0.00007 161 3S -0.00045 0.00872 -0.00298 0.01037 -0.00055 162 3PX -0.00009 -0.00187 0.00019 -0.00378 0.00075 163 3PY -0.00031 -0.01433 0.00220 -0.01189 0.00056 164 3PZ -0.00009 -0.00047 0.00053 -0.00151 0.00032 165 4XX 0.00000 0.00002 0.00003 -0.00026 0.00005 166 4YY 0.00000 -0.00042 0.00008 -0.00055 0.00004 167 4ZZ 0.00000 -0.00005 0.00001 -0.00015 -0.00001 168 4XY 0.00000 -0.00001 0.00002 0.00007 0.00003 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00001 0.00002 0.00004 0.00001 171 21 C 1S 0.00000 0.00006 0.00010 0.00008 0.00003 172 2S -0.00009 -0.00079 -0.00101 -0.00132 -0.00001 173 2PX -0.00028 -0.00310 -0.00169 -0.00049 -0.00113 174 2PY -0.00018 0.00049 -0.00245 -0.00059 -0.00060 175 2PZ -0.00002 -0.00109 -0.00198 -0.00024 0.00005 176 3S -0.00091 -0.00031 -0.00131 -0.00330 -0.00036 177 3PX -0.00137 -0.00578 -0.00170 -0.00122 -0.00135 178 3PY -0.00118 0.00063 -0.00281 -0.00003 -0.00092 179 3PZ 0.00002 -0.00226 -0.00045 -0.00087 0.00000 180 4XX 0.00008 0.00032 0.00016 0.00000 0.00046 181 4YY -0.00002 -0.00017 -0.00069 0.00007 -0.00018 182 4ZZ 0.00000 -0.00001 0.00071 -0.00007 -0.00007 183 4XY 0.00001 0.00004 -0.00012 -0.00005 -0.00001 184 4XZ 0.00001 -0.00008 0.00006 0.00001 0.00000 185 4YZ 0.00000 -0.00001 0.00000 -0.00002 -0.00001 186 22 H 1S 0.00000 0.00005 0.00046 -0.00006 -0.00019 187 2S 0.00023 -0.00018 0.00315 -0.00017 -0.00128 188 23 H 1S 0.00000 0.00013 0.00007 -0.00002 0.00009 189 2S 0.00006 0.00115 -0.00005 0.00013 0.00058 91 92 93 94 95 91 4XX 0.00336 92 4YY -0.00031 0.00183 93 4ZZ -0.00046 -0.00012 0.00221 94 4XY 0.00000 0.00000 0.00000 0.00129 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00187 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00151 -0.00092 0.00637 0.00001 0.00001 98 2S -0.00414 -0.00151 0.00674 0.00000 0.00001 99 11 H 1S 0.00000 0.00005 -0.00001 0.00004 0.00000 100 2S -0.00021 0.00077 -0.00024 0.00010 -0.00004 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00001 0.00000 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00001 0.00000 0.00001 105 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ -0.00001 0.00000 0.00008 0.00000 0.00004 108 3S -0.00005 -0.00010 0.00032 0.00000 0.00001 109 3PX 0.00002 -0.00002 0.00001 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 111 3PZ -0.00048 -0.00011 0.00100 0.00000 0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00003 0.00002 0.00005 0.00000 -0.00001 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 0.00000 0.00002 0.00000 -0.00002 128 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 129 3PY -0.00002 0.00003 -0.00002 0.00000 -0.00001 130 3PZ 0.00004 -0.00004 0.00001 -0.00001 -0.00002 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S -0.00009 0.00000 0.00001 -0.00003 -0.00005 142 2S 0.00220 -0.00010 -0.00020 0.00070 0.00100 143 2PX 0.00078 -0.00049 0.00021 0.00088 0.00342 144 2PY 0.00101 0.00014 0.00000 0.00058 0.00034 145 2PZ 0.00336 -0.00012 0.00008 0.00031 -0.00006 146 3S 0.00413 0.00024 -0.00130 0.00098 0.00102 147 3PX 0.00027 -0.00193 0.00141 0.00032 0.00170 148 3PY 0.00164 -0.00035 -0.00006 0.00123 0.00027 149 3PZ 0.00501 -0.00052 -0.00108 0.00014 0.00093 150 4XX -0.00002 -0.00006 0.00002 0.00004 0.00007 151 4YY 0.00010 -0.00003 0.00000 0.00003 0.00001 152 4ZZ -0.00011 0.00000 0.00002 0.00000 0.00000 153 4XY 0.00003 0.00001 -0.00002 -0.00002 0.00013 154 4XZ 0.00008 -0.00002 0.00000 0.00003 0.00000 155 4YZ 0.00009 0.00000 0.00000 -0.00002 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 159 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00007 0.00008 0.00005 -0.00005 -0.00001 162 3PX 0.00000 0.00002 0.00003 0.00010 0.00000 163 3PY -0.00011 0.00013 0.00004 0.00011 -0.00001 164 3PZ 0.00002 0.00001 -0.00001 0.00001 0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00001 0.00001 0.00003 0.00000 173 2PX 0.00006 -0.00002 0.00003 0.00006 0.00003 174 2PY -0.00002 0.00000 0.00002 0.00001 0.00000 175 2PZ 0.00002 -0.00001 0.00001 0.00004 0.00001 176 3S -0.00017 -0.00014 0.00021 0.00010 -0.00007 177 3PX 0.00001 -0.00021 0.00035 0.00009 0.00006 178 3PY -0.00032 0.00002 0.00018 -0.00004 -0.00004 179 3PZ 0.00027 -0.00009 -0.00005 0.00006 -0.00002 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 184 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00010 0.00001 -0.00013 -0.00001 -0.00008 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00005 0.00000 0.00001 0.00000 0.00002 96 97 98 99 100 96 4YZ 0.00104 97 10 H 1S 0.00214 0.22184 98 2S 0.00042 0.11517 0.16283 99 11 H 1S 0.00002 -0.00001 -0.00067 0.21819 100 2S 0.00007 -0.00072 -0.00360 0.11516 0.16159 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00016 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00011 104 2S 0.00000 0.00000 0.00008 -0.00011 -0.00184 105 2PX 0.00000 0.00000 0.00002 0.00000 -0.00003 106 2PY 0.00000 0.00000 0.00001 -0.00026 -0.00404 107 2PZ 0.00000 0.00000 0.00037 -0.00021 -0.00342 108 3S 0.00000 0.00007 0.00128 -0.00331 -0.01200 109 3PX 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 110 3PY -0.00001 0.00001 0.00007 -0.00080 -0.00500 111 3PZ 0.00000 0.00030 0.00399 -0.00233 -0.00776 112 4XX 0.00000 0.00000 0.00000 0.00000 -0.00005 113 4YY 0.00000 0.00000 0.00000 0.00004 0.00064 114 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00038 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00005 0.00015 118 14 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00028 119 2S 0.00000 0.00001 0.00024 -0.00033 -0.00059 120 15 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00037 121 2S 0.00000 0.00000 -0.00015 -0.00044 -0.00157 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00007 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00031 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00005 127 3S -0.00001 0.00000 0.00013 0.00008 0.00119 128 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 129 3PY 0.00001 0.00000 0.00000 0.00025 0.00300 130 3PZ -0.00003 0.00000 -0.00004 0.00001 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 -0.00001 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 -0.00004 0.00000 -0.00013 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00001 0.00000 -0.00014 141 19 O 1S -0.00001 0.00000 0.00014 0.00000 -0.00001 142 2S 0.00015 -0.00007 -0.00204 0.00000 0.00013 143 2PX 0.00032 0.00000 0.00031 0.00000 -0.00017 144 2PY 0.00013 0.00000 -0.00001 0.00000 0.00013 145 2PZ 0.00000 -0.00026 -0.00569 0.00000 0.00000 146 3S 0.00025 -0.00277 -0.01117 -0.00001 0.00134 147 3PX 0.00018 0.00091 0.00433 -0.00012 -0.00107 148 3PY 0.00026 -0.00001 0.00001 -0.00003 0.00072 149 3PZ 0.00004 -0.00536 -0.02174 0.00000 0.00000 150 4XX 0.00002 0.00002 -0.00002 0.00000 -0.00005 151 4YY 0.00001 0.00000 0.00002 0.00000 -0.00001 152 4ZZ 0.00000 0.00009 0.00063 0.00000 0.00000 153 4XY -0.00001 0.00000 0.00000 0.00000 -0.00001 154 4XZ 0.00000 0.00009 0.00011 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00004 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00008 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00015 0.00000 0.00000 160 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 161 3S 0.00000 0.00002 0.00061 0.00000 0.00001 162 3PX 0.00003 0.00002 0.00058 0.00000 -0.00004 163 3PY 0.00002 0.00004 0.00133 0.00000 -0.00004 164 3PZ -0.00002 0.00000 -0.00013 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 167 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 170 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 172 2S 0.00001 0.00000 0.00023 0.00000 -0.00001 173 2PX 0.00002 0.00000 0.00023 0.00000 -0.00001 174 2PY 0.00000 0.00000 0.00019 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00030 0.00000 0.00000 176 3S 0.00003 0.00017 0.00154 0.00000 -0.00016 177 3PX 0.00004 0.00019 0.00146 0.00000 -0.00012 178 3PY -0.00002 0.00023 0.00136 0.00000 -0.00004 179 3PZ 0.00000 -0.00002 -0.00014 0.00000 -0.00001 180 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 182 4ZZ 0.00000 0.00000 -0.00006 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 184 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 185 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 187 2S 0.00000 -0.00001 -0.00058 0.00000 0.00007 188 23 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 189 2S 0.00000 0.00000 0.00024 0.00000 0.00000 101 102 103 104 105 101 12 H 1S 0.21819 102 2S 0.11516 0.16159 103 13 C 1S 0.00000 0.00000 2.05154 104 2S 0.00000 0.00007 -0.01179 0.30601 105 2PX 0.00000 0.00000 0.00000 0.00000 0.41276 106 2PY 0.00000 0.00031 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 108 3S 0.00008 0.00119 -0.03454 0.23236 0.00000 109 3PX 0.00000 0.00000 0.00000 0.00000 0.10595 110 3PY 0.00025 0.00300 0.00000 0.00000 0.00000 111 3PZ 0.00001 0.00021 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00143 0.00059 0.00000 113 4YY 0.00000 0.00000 -0.00122 -0.00370 0.00000 114 4ZZ 0.00000 0.00000 -0.00126 -0.00293 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 -0.00172 0.02781 0.06915 119 2S 0.00000 -0.00013 -0.00049 0.00883 0.04310 120 15 H 1S 0.00000 0.00000 -0.00173 0.02848 0.06035 121 2S 0.00000 -0.00014 -0.00073 0.01184 0.03893 122 16 C 1S 0.00000 0.00011 0.00000 -0.00014 0.00000 123 2S -0.00011 -0.00184 -0.00014 0.00365 0.00000 124 2PX 0.00000 -0.00003 0.00000 0.00000 0.00000 125 2PY -0.00026 -0.00404 -0.00107 0.02286 0.00000 126 2PZ -0.00021 -0.00342 0.00000 0.00000 0.00000 127 3S -0.00331 -0.01200 0.00015 0.00352 0.00000 128 3PX -0.00001 -0.00002 0.00000 0.00000 -0.00044 129 3PY -0.00080 -0.00500 -0.00142 0.01970 0.00000 130 3PZ -0.00233 -0.00776 0.00000 0.00000 0.00000 131 4XX 0.00000 -0.00005 0.00000 -0.00025 0.00000 132 4YY 0.00004 0.00064 -0.00011 0.00255 0.00000 133 4ZZ -0.00001 -0.00038 0.00000 -0.00022 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00116 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00005 0.00015 0.00000 0.00000 0.00000 137 17 H 1S -0.00001 -0.00028 0.00000 -0.00012 -0.00010 138 2S -0.00033 -0.00059 0.00013 -0.00218 -0.00156 139 18 H 1S -0.00001 -0.00037 0.00000 -0.00011 -0.00010 140 2S -0.00044 -0.00157 0.00011 -0.00187 -0.00153 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00001 0.00000 -0.00003 -0.00009 147 3PX 0.00000 -0.00004 0.00000 -0.00013 -0.00012 148 3PY 0.00000 -0.00004 0.00000 -0.00001 0.00000 149 3PZ 0.00000 0.00000 0.00000 -0.00007 -0.00017 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 157 2S 0.00000 0.00013 0.00000 0.00000 0.00000 158 2PX 0.00000 -0.00017 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00001 0.00134 0.00000 0.00000 0.00000 162 3PX -0.00012 -0.00107 0.00000 0.00001 0.00000 163 3PY -0.00003 0.00072 0.00000 0.00000 -0.00001 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 165 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 166 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 173 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00016 0.00000 -0.00002 -0.00012 177 3PX 0.00000 -0.00012 0.00000 0.00004 0.00017 178 3PY 0.00000 -0.00004 0.00000 0.00001 0.00003 179 3PZ 0.00000 -0.00001 0.00000 -0.00003 -0.00020 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00007 0.00000 0.00000 0.00017 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2PY 0.38130 107 2PZ 0.00000 0.38501 108 3S 0.00000 0.00000 0.30554 109 3PX 0.00000 0.00000 0.00000 0.08490 110 3PY 0.09982 0.00000 0.00000 0.00000 0.08708 111 3PZ 0.00000 0.10522 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00047 0.00000 0.00000 113 4YY 0.00000 0.00000 -0.00280 0.00000 0.00000 114 4ZZ 0.00000 0.00000 -0.00138 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.01234 0.01678 0.03414 0.04416 0.00779 119 2S 0.00724 0.01079 0.00507 0.04178 0.00616 120 15 H 1S 0.01178 0.02604 0.03145 0.03749 0.00801 121 2S 0.00707 0.01702 0.00443 0.03795 0.00728 122 16 C 1S -0.00107 0.00000 0.00015 0.00000 -0.00142 123 2S 0.02286 0.00000 0.00352 0.00000 0.01970 124 2PX 0.00000 0.00000 0.00000 -0.00044 0.00000 125 2PY 0.07804 0.00000 0.02851 0.00000 0.03464 126 2PZ 0.00000 0.00092 0.00000 0.00000 0.00000 127 3S 0.02851 0.00000 -0.00164 0.00000 0.02033 128 3PX 0.00000 0.00000 0.00000 -0.00116 0.00000 129 3PY 0.03464 0.00000 0.02033 0.00000 0.01512 130 3PZ 0.00000 -0.00067 0.00000 0.00000 0.00000 131 4XX -0.00059 0.00000 -0.00114 0.00000 -0.00116 132 4YY 0.00259 0.00000 0.00372 0.00000 0.00191 133 4ZZ -0.00066 0.00000 -0.00103 0.00000 -0.00168 134 4XY 0.00000 0.00000 0.00000 0.00074 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00104 0.00000 0.00000 0.00000 137 17 H 1S -0.00032 -0.00001 -0.00214 -0.00074 -0.00261 138 2S -0.00464 -0.00007 -0.00751 -0.00278 -0.00824 139 18 H 1S -0.00033 -0.00004 -0.00150 -0.00063 -0.00247 140 2S -0.00473 -0.00040 -0.00509 -0.00264 -0.00784 141 19 O 1S 0.00000 0.00000 0.00001 0.00001 0.00000 142 2S 0.00000 0.00000 -0.00014 -0.00011 -0.00001 143 2PX 0.00000 0.00000 0.00001 -0.00006 -0.00006 144 2PY 0.00000 0.00000 0.00004 0.00005 -0.00002 145 2PZ 0.00000 0.00000 0.00002 -0.00021 -0.00008 146 3S 0.00000 -0.00013 -0.00141 -0.00083 -0.00003 147 3PX -0.00001 -0.00020 0.00026 -0.00024 -0.00027 148 3PY -0.00001 -0.00002 0.00023 0.00019 -0.00018 149 3PZ -0.00001 0.00004 0.00018 -0.00104 -0.00039 150 4XX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 151 4YY 0.00000 0.00000 0.00002 0.00001 0.00000 152 4ZZ 0.00000 0.00000 0.00001 0.00001 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 154 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00001 0.00001 0.00001 158 2PX 0.00000 0.00000 0.00003 0.00000 -0.00002 159 2PY 0.00000 0.00000 0.00000 -0.00003 -0.00001 160 2PZ 0.00000 0.00000 0.00000 0.00002 -0.00002 161 3S 0.00000 0.00001 0.00016 0.00005 -0.00003 162 3PX -0.00001 0.00002 0.00043 -0.00001 -0.00031 163 3PY 0.00000 0.00001 0.00007 -0.00028 -0.00005 164 3PZ 0.00000 0.00000 0.00010 0.00022 -0.00014 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00001 -0.00007 0.00001 173 2PX 0.00000 0.00000 0.00003 -0.00007 -0.00001 174 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 175 2PZ 0.00000 0.00000 -0.00008 -0.00011 0.00002 176 3S -0.00001 0.00003 0.00011 -0.00059 -0.00003 177 3PX 0.00002 0.00002 0.00057 0.00049 0.00008 178 3PY 0.00000 0.00001 0.00015 0.00001 -0.00003 179 3PZ 0.00001 0.00000 -0.00021 -0.00060 0.00010 180 4XX 0.00000 0.00000 0.00002 0.00002 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 -0.00015 -0.00015 0.00001 187 2S -0.00001 0.00000 -0.00134 0.00044 -0.00009 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00004 0.00006 0.00001 111 112 113 114 115 111 3PZ 0.09966 112 4XX 0.00000 0.00112 113 4YY 0.00000 -0.00013 0.00123 114 4ZZ 0.00000 -0.00003 -0.00010 0.00093 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00093 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.01168 0.00318 -0.00087 -0.00067 0.00163 119 2S 0.01004 0.00316 -0.00135 -0.00107 0.00036 120 15 H 1S 0.01756 0.00213 -0.00083 -0.00027 0.00136 121 2S 0.01775 0.00219 -0.00133 -0.00015 0.00031 122 16 C 1S 0.00000 0.00000 -0.00011 0.00000 0.00000 123 2S 0.00000 -0.00025 0.00255 -0.00022 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00116 125 2PY 0.00000 -0.00059 0.00259 -0.00066 0.00000 126 2PZ -0.00067 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00114 0.00372 -0.00103 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00074 129 3PY 0.00000 -0.00116 0.00191 -0.00168 0.00000 130 3PZ -0.00405 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00001 -0.00001 0.00000 0.00000 132 4YY 0.00000 -0.00001 -0.00001 -0.00002 0.00000 133 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 -0.00016 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00074 0.00000 0.00000 0.00000 0.00000 137 17 H 1S -0.00025 0.00000 0.00002 0.00000 0.00005 138 2S -0.00008 0.00006 -0.00014 0.00014 0.00024 139 18 H 1S -0.00056 0.00000 0.00002 0.00000 0.00004 140 2S -0.00109 0.00007 -0.00009 0.00012 0.00023 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00007 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00035 0.00000 0.00000 0.00000 0.00000 144 2PY -0.00003 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00049 0.00000 0.00000 0.00000 0.00000 146 3S -0.00123 0.00001 0.00000 -0.00001 0.00000 147 3PX 0.00191 0.00002 0.00000 -0.00002 0.00000 148 3PY -0.00021 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00210 0.00001 0.00000 -0.00001 0.00000 150 4XX 0.00002 0.00000 0.00000 0.00000 0.00000 151 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00004 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 160 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 161 3S 0.00027 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00014 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00031 0.00000 0.00000 0.00000 0.00000 164 3PZ -0.00010 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00004 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00007 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00023 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00033 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00018 0.00000 0.00000 0.00000 0.00000 179 3PZ -0.00007 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00003 0.00001 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00003 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4XZ 0.00129 117 4YZ 0.00000 0.00085 118 14 H 1S 0.00209 0.00044 0.21466 119 2S 0.00050 0.00008 0.10880 0.15501 120 15 H 1S 0.00277 0.00066 -0.00050 -0.00744 0.21534 121 2S 0.00062 0.00013 -0.00735 -0.02040 0.11192 122 16 C 1S 0.00000 0.00000 0.00000 0.00013 0.00000 123 2S 0.00000 0.00000 -0.00012 -0.00218 -0.00011 124 2PX 0.00000 0.00000 -0.00010 -0.00156 -0.00010 125 2PY 0.00000 0.00000 -0.00032 -0.00464 -0.00033 126 2PZ 0.00000 0.00104 -0.00001 -0.00007 -0.00004 127 3S 0.00000 0.00000 -0.00214 -0.00751 -0.00150 128 3PX 0.00000 0.00000 -0.00074 -0.00278 -0.00063 129 3PY 0.00000 0.00000 -0.00261 -0.00824 -0.00247 130 3PZ 0.00000 0.00074 -0.00025 -0.00008 -0.00056 131 4XX 0.00000 0.00000 0.00000 0.00006 0.00000 132 4YY 0.00000 0.00000 0.00002 -0.00014 0.00002 133 4ZZ 0.00000 0.00000 0.00000 0.00014 0.00000 134 4XY 0.00000 0.00000 0.00005 0.00024 0.00004 135 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 136 4YZ 0.00000 -0.00010 0.00001 0.00005 0.00002 137 17 H 1S 0.00000 0.00001 -0.00003 -0.00143 0.00000 138 2S -0.00001 0.00005 -0.00143 -0.00710 0.00035 139 18 H 1S 0.00000 0.00002 0.00000 0.00035 -0.00004 140 2S -0.00002 0.00008 0.00036 0.00345 -0.00165 141 19 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 142 2S 0.00000 0.00000 0.00000 0.00011 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00027 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00088 0.00000 146 3S 0.00000 0.00000 0.00000 0.00143 0.00000 147 3PX 0.00000 0.00000 0.00003 0.00203 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00004 0.00000 149 3PZ 0.00000 0.00000 -0.00017 0.00486 0.00000 150 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 151 4YY 0.00000 0.00000 0.00000 -0.00006 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00003 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 160 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 161 3S 0.00000 0.00000 0.00000 -0.00004 0.00000 162 3PX 0.00000 0.00000 0.00000 -0.00023 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00013 0.00000 164 3PZ 0.00000 0.00000 0.00000 -0.00023 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 -0.00010 0.00000 173 2PX 0.00000 0.00000 0.00000 -0.00007 0.00000 174 2PY 0.00000 0.00000 0.00000 -0.00007 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 -0.00011 -0.00070 0.00000 177 3PX 0.00000 0.00000 0.00012 0.00040 0.00000 178 3PY 0.00000 0.00000 0.00003 0.00043 0.00000 179 3PZ 0.00000 0.00000 -0.00026 -0.00021 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 182 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 -0.00013 0.00000 187 2S 0.00000 0.00000 0.00037 -0.00004 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00011 0.00000 121 122 123 124 125 121 2S 0.15203 122 16 C 1S 0.00011 2.05154 123 2S -0.00187 -0.01179 0.30601 124 2PX -0.00153 0.00000 0.00000 0.41276 125 2PY -0.00473 0.00000 0.00000 0.00000 0.38130 126 2PZ -0.00040 0.00000 0.00000 0.00000 0.00000 127 3S -0.00509 -0.03454 0.23236 0.00000 0.00000 128 3PX -0.00264 0.00000 0.00000 0.10595 0.00000 129 3PY -0.00784 0.00000 0.00000 0.00000 0.09982 130 3PZ -0.00109 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00007 -0.00143 0.00059 0.00000 0.00000 132 4YY -0.00009 -0.00122 -0.00370 0.00000 0.00000 133 4ZZ 0.00012 -0.00126 -0.00293 0.00000 0.00000 134 4XY 0.00023 0.00000 0.00000 0.00000 0.00000 135 4XZ -0.00002 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00008 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00036 -0.00172 0.02781 0.06915 0.01234 138 2S 0.00345 -0.00049 0.00883 0.04310 0.00724 139 18 H 1S -0.00165 -0.00173 0.02848 0.06035 0.01178 140 2S -0.00732 -0.00073 0.01184 0.03893 0.00707 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00004 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00006 0.00000 0.00001 0.00000 -0.00001 148 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 149 3PZ 0.00005 0.00000 0.00000 0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 -0.00003 -0.00009 0.00000 162 3PX -0.00001 0.00000 -0.00013 -0.00012 -0.00001 163 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00001 164 3PZ -0.00001 0.00000 -0.00007 -0.00017 -0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00002 0.00000 -0.00002 -0.00012 -0.00001 177 3PX -0.00002 0.00000 0.00004 0.00017 0.00002 178 3PY -0.00001 0.00000 0.00001 0.00003 0.00000 179 3PZ 0.00002 0.00000 -0.00003 -0.00020 0.00001 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00002 0.00000 0.00000 0.00017 -0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 2PZ 0.38501 127 3S 0.00000 0.30554 128 3PX 0.00000 0.00000 0.08490 129 3PY 0.00000 0.00000 0.00000 0.08708 130 3PZ 0.10522 0.00000 0.00000 0.00000 0.09966 131 4XX 0.00000 0.00047 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00280 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00138 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.01678 0.03414 0.04416 0.00779 0.01168 138 2S 0.01079 0.00507 0.04178 0.00616 0.01004 139 18 H 1S 0.02604 0.03145 0.03749 0.00802 0.01756 140 2S 0.01702 0.00443 0.03795 0.00728 0.01775 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 0.00001 0.00001 0.00001 143 2PX 0.00000 0.00003 0.00000 -0.00002 0.00001 144 2PY 0.00000 0.00000 -0.00003 -0.00001 0.00003 145 2PZ 0.00000 0.00000 0.00002 -0.00002 -0.00002 146 3S 0.00001 0.00016 0.00005 -0.00003 0.00027 147 3PX 0.00002 0.00043 -0.00001 -0.00031 0.00014 148 3PY 0.00001 0.00007 -0.00028 -0.00005 0.00031 149 3PZ 0.00000 0.00010 0.00022 -0.00014 -0.00010 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00001 0.00001 0.00000 0.00000 157 2S 0.00000 -0.00014 -0.00011 -0.00001 -0.00007 158 2PX 0.00000 0.00001 -0.00006 -0.00006 0.00035 159 2PY 0.00000 0.00004 0.00005 -0.00002 -0.00003 160 2PZ 0.00000 0.00002 -0.00021 -0.00008 0.00049 161 3S -0.00013 -0.00141 -0.00083 -0.00003 -0.00123 162 3PX -0.00020 0.00026 -0.00024 -0.00027 0.00191 163 3PY -0.00002 0.00023 0.00019 -0.00018 -0.00021 164 3PZ 0.00004 0.00018 -0.00104 -0.00039 0.00210 165 4XX 0.00000 -0.00001 -0.00001 -0.00001 0.00002 166 4YY 0.00000 0.00002 0.00001 0.00000 -0.00001 167 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00004 168 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 169 4XZ 0.00000 0.00000 0.00002 0.00000 0.00001 170 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00001 -0.00007 0.00001 0.00004 173 2PX 0.00000 0.00003 -0.00007 -0.00001 0.00007 174 2PY 0.00000 0.00003 0.00000 0.00000 0.00002 175 2PZ 0.00000 -0.00008 -0.00011 0.00002 0.00000 176 3S 0.00003 0.00011 -0.00059 -0.00003 0.00023 177 3PX 0.00002 0.00057 0.00049 0.00008 0.00033 178 3PY 0.00001 0.00015 0.00001 -0.00003 0.00018 179 3PZ 0.00000 -0.00021 -0.00060 0.00010 -0.00007 180 4XX 0.00000 0.00002 0.00002 0.00000 0.00001 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 -0.00001 -0.00001 0.00000 -0.00001 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 -0.00015 -0.00015 0.00001 0.00000 187 2S 0.00000 -0.00134 0.00044 -0.00009 -0.00003 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00004 0.00006 0.00001 0.00003 131 132 133 134 135 131 4XX 0.00112 132 4YY -0.00013 0.00123 133 4ZZ -0.00003 -0.00010 0.00093 134 4XY 0.00000 0.00000 0.00000 0.00093 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00129 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00318 -0.00087 -0.00067 0.00163 0.00209 138 2S 0.00316 -0.00135 -0.00107 0.00036 0.00050 139 18 H 1S 0.00213 -0.00083 -0.00027 0.00136 0.00277 140 2S 0.00219 -0.00133 -0.00015 0.00031 0.00062 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00001 0.00000 -0.00001 0.00000 0.00000 162 3PX 0.00002 0.00000 -0.00002 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00001 0.00000 -0.00001 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 4YZ 0.00085 137 17 H 1S 0.00044 0.21466 138 2S 0.00008 0.10880 0.15501 139 18 H 1S 0.00066 -0.00050 -0.00744 0.21534 140 2S 0.00013 -0.00735 -0.02040 0.11192 0.15203 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 145 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 146 3S 0.00000 0.00000 -0.00004 0.00000 0.00000 147 3PX 0.00000 0.00000 -0.00023 0.00000 -0.00001 148 3PY 0.00000 0.00000 0.00013 0.00000 0.00000 149 3PZ 0.00000 0.00000 -0.00023 0.00000 -0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 157 2S 0.00000 0.00000 0.00011 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00027 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00088 0.00000 0.00000 161 3S 0.00000 0.00000 0.00143 0.00000 0.00004 162 3PX 0.00000 0.00003 0.00203 0.00000 0.00006 163 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 164 3PZ 0.00000 -0.00017 0.00486 0.00000 0.00005 165 4XX 0.00000 0.00000 -0.00002 0.00000 0.00000 166 4YY 0.00000 0.00000 -0.00006 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00003 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00003 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00010 0.00000 0.00000 173 2PX 0.00000 0.00000 -0.00007 0.00000 0.00000 174 2PY 0.00000 0.00000 -0.00007 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00011 -0.00070 0.00000 0.00002 177 3PX 0.00000 0.00012 0.00040 0.00000 -0.00002 178 3PY 0.00000 0.00003 0.00043 0.00000 -0.00001 179 3PZ 0.00000 -0.00026 -0.00021 0.00000 0.00002 180 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 182 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 -0.00013 0.00000 0.00000 187 2S 0.00000 0.00037 -0.00004 0.00000 0.00002 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00011 0.00000 0.00000 141 142 143 144 145 141 19 O 1S 2.07574 142 2S -0.04131 0.49703 143 2PX 0.00000 0.00000 0.60698 144 2PY 0.00000 0.00000 0.00000 0.66107 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.76271 146 3S -0.04182 0.45745 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.18549 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.21354 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.25787 150 4XX -0.00054 -0.00059 0.00000 0.00000 0.00000 151 4YY -0.00042 -0.00479 0.00000 0.00000 0.00000 152 4ZZ -0.00042 -0.00476 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 -0.00001 0.00000 -0.00010 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00002 0.00041 0.00000 -0.00125 0.00000 162 3PX 0.00000 0.00000 -0.00014 0.00000 0.00000 163 3PY 0.00003 -0.00073 0.00000 -0.00639 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 -0.00001 -0.00005 -0.00024 -0.00005 172 2S -0.00002 0.00039 0.00260 0.01346 0.00248 173 2PX -0.00014 0.00284 -0.00003 0.01217 0.00215 174 2PY -0.00046 0.00900 0.01029 0.02443 0.01035 175 2PZ -0.00011 0.00219 0.00212 0.01040 -0.00029 176 3S 0.00105 -0.01587 0.00154 0.01018 0.00183 177 3PX 0.00014 -0.00153 -0.00046 0.00464 0.00168 178 3PY -0.00018 0.00079 0.00416 0.00047 0.00573 179 3PZ 0.00006 -0.00073 0.00203 0.00379 0.00342 180 4XX 0.00001 -0.00034 0.00002 0.00013 0.00034 181 4YY -0.00009 0.00211 0.00159 -0.00054 0.00171 182 4ZZ 0.00001 -0.00022 0.00019 -0.00003 0.00011 183 4XY -0.00005 0.00105 -0.00009 0.00251 0.00143 184 4XZ -0.00001 0.00021 0.00000 0.00095 -0.00001 185 4YZ -0.00006 0.00116 0.00135 0.00243 -0.00005 186 22 H 1S 0.00000 -0.00004 0.00002 -0.00003 -0.00027 187 2S 0.00003 -0.00041 0.00082 -0.00088 -0.00828 188 23 H 1S 0.00000 -0.00007 -0.00022 -0.00004 0.00002 189 2S 0.00008 -0.00145 -0.00475 -0.00110 0.00071 146 147 148 149 150 146 3S 0.78378 147 3PX 0.00000 0.23649 148 3PY 0.00000 0.00000 0.27751 149 3PZ 0.00000 0.00000 0.00000 0.35382 150 4XX -0.00171 0.00000 0.00000 0.00000 0.00107 151 4YY -0.01358 0.00000 0.00000 0.00000 -0.00009 152 4ZZ -0.00710 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S -0.00002 0.00000 0.00003 0.00000 0.00000 157 2S 0.00041 0.00000 -0.00073 0.00000 0.00000 158 2PX 0.00000 -0.00014 0.00000 0.00000 0.00000 159 2PY -0.00125 0.00000 -0.00639 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00717 0.00000 -0.00601 0.00000 -0.00003 162 3PX 0.00000 -0.00120 0.00000 0.00000 0.00000 163 3PY -0.00601 0.00000 -0.02572 0.00000 -0.00009 164 3PZ 0.00000 0.00000 0.00000 0.00027 0.00000 165 4XX -0.00003 0.00000 -0.00009 0.00000 0.00000 166 4YY -0.00032 0.00000 0.00006 0.00000 0.00000 167 4ZZ 0.00002 0.00000 -0.00001 0.00000 0.00000 168 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 171 21 C 1S 0.00091 -0.00028 -0.00313 -0.00035 0.00000 172 2S -0.01551 0.00288 0.03083 0.00339 -0.00009 173 2PX 0.00294 -0.00334 0.01547 0.00144 -0.00011 174 2PY 0.00817 0.00878 0.01976 0.01173 -0.00046 175 2PZ 0.00282 0.00126 0.01404 -0.00476 -0.00002 176 3S -0.06251 0.00081 0.02257 0.00196 0.00010 177 3PX -0.00478 -0.00080 0.00709 0.00226 -0.00041 178 3PY -0.00290 0.00443 -0.00002 0.00898 -0.00033 179 3PZ -0.00343 0.00311 0.00606 0.00953 -0.00015 180 4XX -0.00173 -0.00106 0.00065 0.00131 0.00004 181 4YY 0.00645 0.00194 -0.00101 0.00253 -0.00013 182 4ZZ -0.00155 0.00097 -0.00001 -0.00137 -0.00003 183 4XY 0.00072 0.00053 0.00098 0.00093 0.00000 184 4XZ 0.00008 -0.00002 0.00059 0.00017 0.00000 185 4YZ 0.00094 0.00087 0.00099 0.00100 -0.00004 186 22 H 1S -0.00178 0.00055 -0.00058 -0.00661 -0.00001 187 2S -0.00424 0.00398 -0.00298 -0.03300 -0.00028 188 23 H 1S -0.00192 -0.00463 -0.00032 0.00062 0.00012 189 2S -0.00377 -0.01775 -0.00269 0.00320 0.00088 151 152 153 154 155 151 4YY 0.00280 152 4ZZ -0.00002 0.00072 153 4XY 0.00000 0.00000 0.00151 154 4XZ 0.00000 0.00000 0.00000 0.00050 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00032 0.00002 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 163 3PY 0.00006 -0.00001 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S -0.00017 0.00000 -0.00006 -0.00001 -0.00008 172 2S 0.00288 0.00001 0.00072 0.00011 0.00085 173 2PX 0.00194 0.00007 0.00004 0.00001 0.00058 174 2PY 0.00176 -0.00004 0.00023 0.00011 0.00084 175 2PZ 0.00165 -0.00004 0.00035 0.00003 0.00006 176 3S 0.00292 0.00057 0.00025 0.00002 0.00029 177 3PX 0.00090 0.00016 0.00015 0.00006 0.00011 178 3PY 0.00012 0.00040 0.00004 -0.00001 0.00005 179 3PZ 0.00080 -0.00019 0.00009 0.00002 0.00027 180 4XX 0.00000 -0.00004 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00005 0.00010 182 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00013 -0.00003 0.00000 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00017 0.00000 0.00005 0.00000 0.00001 186 22 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 187 2S -0.00010 0.00065 0.00001 0.00007 -0.00019 188 23 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 189 2S -0.00030 -0.00025 -0.00003 -0.00001 0.00001 156 157 158 159 160 156 20 O 1S 2.07574 157 2S -0.04131 0.49703 158 2PX 0.00000 0.00000 0.60698 159 2PY 0.00000 0.00000 0.00000 0.66108 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.76271 161 3S -0.04182 0.45745 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.18549 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.21354 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.25787 165 4XX -0.00054 -0.00059 0.00000 0.00000 0.00000 166 4YY -0.00042 -0.00479 0.00000 0.00000 0.00000 167 4ZZ -0.00042 -0.00476 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 -0.00001 -0.00005 -0.00024 -0.00005 172 2S -0.00002 0.00039 0.00260 0.01346 0.00248 173 2PX -0.00014 0.00284 -0.00003 0.01217 0.00215 174 2PY -0.00046 0.00900 0.01029 0.02443 0.01035 175 2PZ -0.00011 0.00219 0.00212 0.01040 -0.00029 176 3S 0.00105 -0.01587 0.00154 0.01018 0.00183 177 3PX 0.00014 -0.00153 -0.00046 0.00464 0.00168 178 3PY -0.00018 0.00079 0.00416 0.00047 0.00573 179 3PZ 0.00006 -0.00073 0.00203 0.00379 0.00342 180 4XX 0.00001 -0.00034 0.00002 0.00013 0.00034 181 4YY -0.00009 0.00211 0.00159 -0.00054 0.00171 182 4ZZ 0.00001 -0.00022 0.00019 -0.00003 0.00011 183 4XY -0.00005 0.00105 -0.00009 0.00251 0.00143 184 4XZ -0.00001 0.00021 0.00000 0.00095 -0.00001 185 4YZ -0.00006 0.00116 0.00135 0.00243 -0.00005 186 22 H 1S 0.00000 -0.00004 0.00002 -0.00003 -0.00027 187 2S 0.00003 -0.00041 0.00082 -0.00088 -0.00828 188 23 H 1S 0.00000 -0.00007 -0.00022 -0.00004 0.00002 189 2S 0.00008 -0.00145 -0.00475 -0.00110 0.00071 161 162 163 164 165 161 3S 0.78378 162 3PX 0.00000 0.23649 163 3PY 0.00000 0.00000 0.27751 164 3PZ 0.00000 0.00000 0.00000 0.35382 165 4XX -0.00171 0.00000 0.00000 0.00000 0.00107 166 4YY -0.01358 0.00000 0.00000 0.00000 -0.00009 167 4ZZ -0.00710 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00091 -0.00028 -0.00313 -0.00035 0.00000 172 2S -0.01551 0.00288 0.03083 0.00339 -0.00009 173 2PX 0.00294 -0.00334 0.01547 0.00144 -0.00011 174 2PY 0.00817 0.00878 0.01976 0.01173 -0.00046 175 2PZ 0.00282 0.00126 0.01404 -0.00476 -0.00002 176 3S -0.06251 0.00081 0.02257 0.00196 0.00010 177 3PX -0.00478 -0.00080 0.00709 0.00226 -0.00041 178 3PY -0.00290 0.00443 -0.00002 0.00898 -0.00033 179 3PZ -0.00343 0.00311 0.00606 0.00953 -0.00015 180 4XX -0.00173 -0.00106 0.00065 0.00131 0.00004 181 4YY 0.00645 0.00194 -0.00101 0.00253 -0.00013 182 4ZZ -0.00155 0.00097 -0.00001 -0.00137 -0.00003 183 4XY 0.00072 0.00053 0.00098 0.00093 0.00000 184 4XZ 0.00008 -0.00002 0.00059 0.00017 0.00000 185 4YZ 0.00094 0.00087 0.00099 0.00100 -0.00004 186 22 H 1S -0.00178 0.00055 -0.00058 -0.00661 -0.00001 187 2S -0.00424 0.00398 -0.00298 -0.03300 -0.00028 188 23 H 1S -0.00192 -0.00463 -0.00032 0.00062 0.00012 189 2S -0.00377 -0.01775 -0.00269 0.00320 0.00088 166 167 168 169 170 166 4YY 0.00280 167 4ZZ -0.00002 0.00072 168 4XY 0.00000 0.00000 0.00151 169 4XZ 0.00000 0.00000 0.00000 0.00049 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 171 21 C 1S -0.00017 0.00000 -0.00006 -0.00001 -0.00008 172 2S 0.00288 0.00001 0.00072 0.00011 0.00085 173 2PX 0.00194 0.00007 0.00004 0.00001 0.00058 174 2PY 0.00176 -0.00004 0.00023 0.00011 0.00084 175 2PZ 0.00165 -0.00004 0.00035 0.00003 0.00006 176 3S 0.00292 0.00057 0.00025 0.00002 0.00029 177 3PX 0.00090 0.00016 0.00015 0.00006 0.00011 178 3PY 0.00012 0.00040 0.00004 -0.00001 0.00005 179 3PZ 0.00080 -0.00019 0.00009 0.00002 0.00027 180 4XX 0.00000 -0.00004 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00005 0.00010 182 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00013 -0.00003 0.00000 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00017 0.00000 0.00005 0.00000 0.00001 186 22 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 187 2S -0.00010 0.00065 0.00001 0.00007 -0.00019 188 23 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 189 2S -0.00030 -0.00025 -0.00003 -0.00001 0.00001 171 172 173 174 175 171 21 C 1S 2.04971 172 2S -0.01413 0.34149 173 2PX 0.00000 0.00000 0.42249 174 2PY 0.00000 0.00000 0.00000 0.29843 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42352 176 3S -0.02740 0.20762 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08934 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04066 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07770 180 4XX -0.00140 0.00018 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00718 0.00000 0.00000 0.00000 182 4ZZ -0.00137 -0.00089 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00182 0.03177 0.00206 0.00000 0.09703 187 2S -0.00088 0.01389 0.00195 0.00000 0.06196 188 23 H 1S -0.00189 0.03360 0.09474 0.00000 0.00679 189 2S -0.00129 0.01887 0.05547 0.00000 0.00531 176 177 178 179 180 176 3S 0.22657 177 3PX 0.00000 0.06343 178 3PY 0.00000 0.00000 0.02918 179 3PZ 0.00000 0.00000 0.00000 0.05832 180 4XX 0.00120 0.00000 0.00000 0.00000 0.00328 181 4YY -0.00773 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00172 0.00000 0.00000 0.00000 -0.00054 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04255 0.00078 0.00000 0.04067 -0.00134 187 2S 0.02634 0.00095 0.00000 0.02673 -0.00571 188 23 H 1S 0.03845 0.04905 0.00000 0.00085 0.00859 189 2S 0.02311 0.04169 0.00000 0.00051 0.00866 181 182 183 184 185 181 4YY 0.00365 182 4ZZ -0.00054 0.00373 183 4XY 0.00000 0.00000 0.00265 184 4XZ 0.00000 0.00000 0.00000 0.00101 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 186 22 H 1S -0.00151 0.00954 0.00000 0.00017 0.00000 187 2S -0.00374 0.01139 0.00000 0.00000 0.00000 188 23 H 1S -0.00138 -0.00150 0.00000 0.00099 0.00000 189 2S -0.00237 -0.00522 0.00000 0.00020 0.00000 186 187 188 189 186 22 H 1S 0.22505 187 2S 0.12849 0.21975 188 23 H 1S -0.00074 -0.01328 0.22416 189 2S -0.01175 -0.04771 0.11539 0.16294 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.70481 3 2PX 0.68837 4 2PY 0.76738 5 2PZ 0.60141 6 3S 0.52879 7 3PX 0.24978 8 3PY 0.19742 9 3PZ 0.37926 10 4XX 0.00056 11 4YY 0.00282 12 4ZZ -0.01856 13 4XY 0.01249 14 4XZ 0.00419 15 4YZ 0.00741 16 2 C 1S 1.99295 17 2S 0.68124 18 2PX 0.68961 19 2PY 0.72281 20 2PZ 0.68573 21 3S 0.59377 22 3PX 0.22731 23 3PY 0.29307 24 3PZ 0.23823 25 4XX -0.00487 26 4YY 0.01098 27 4ZZ -0.00444 28 4XY 0.00600 29 4XZ 0.01053 30 4YZ 0.00589 31 3 C 1S 1.99295 32 2S 0.68124 33 2PX 0.68961 34 2PY 0.72281 35 2PZ 0.68573 36 3S 0.59377 37 3PX 0.22731 38 3PY 0.29307 39 3PZ 0.23823 40 4XX -0.00487 41 4YY 0.01098 42 4ZZ -0.00444 43 4XY 0.00600 44 4XZ 0.01053 45 4YZ 0.00589 46 4 C 1S 1.99207 47 2S 0.70481 48 2PX 0.68837 49 2PY 0.76738 50 2PZ 0.60141 51 3S 0.52879 52 3PX 0.24977 53 3PY 0.19742 54 3PZ 0.37926 55 4XX 0.00056 56 4YY 0.00282 57 4ZZ -0.01856 58 4XY 0.01249 59 4XZ 0.00419 60 4YZ 0.00741 61 5 H 1S 0.53036 62 2S 0.33891 63 6 H 1S 0.53036 64 2S 0.33891 65 7 C 1S 1.99264 66 2S 0.69815 67 2PX 0.60438 68 2PY 0.70705 69 2PZ 0.71233 70 3S 0.48228 71 3PX 0.13475 72 3PY 0.23681 73 3PZ 0.25907 74 4XX 0.00560 75 4YY -0.00070 76 4ZZ 0.00763 77 4XY 0.01050 78 4XZ 0.01486 79 4YZ 0.00797 80 8 H 1S 0.53953 81 2S 0.31925 82 9 C 1S 1.99264 83 2S 0.69815 84 2PX 0.60438 85 2PY 0.70706 86 2PZ 0.71233 87 3S 0.48228 88 3PX 0.13475 89 3PY 0.23681 90 3PZ 0.25907 91 4XX 0.00560 92 4YY -0.00070 93 4ZZ 0.00763 94 4XY 0.01050 95 4XZ 0.01486 96 4YZ 0.00797 97 10 H 1S 0.53953 98 2S 0.31925 99 11 H 1S 0.53498 100 2S 0.33522 101 12 H 1S 0.53498 102 2S 0.33522 103 13 C 1S 1.99223 104 2S 0.68035 105 2PX 0.72682 106 2PY 0.68418 107 2PZ 0.68604 108 3S 0.59557 109 3PX 0.33935 110 3PY 0.27163 111 3PZ 0.27918 112 4XX 0.00595 113 4YY -0.00232 114 4ZZ -0.00199 115 4XY 0.00707 116 4XZ 0.00963 117 4YZ 0.00715 118 14 H 1S 0.53027 119 2S 0.31902 120 15 H 1S 0.53167 121 2S 0.32674 122 16 C 1S 1.99223 123 2S 0.68035 124 2PX 0.72683 125 2PY 0.68418 126 2PZ 0.68604 127 3S 0.59557 128 3PX 0.33935 129 3PY 0.27163 130 3PZ 0.27918 131 4XX 0.00595 132 4YY -0.00232 133 4ZZ -0.00199 134 4XY 0.00707 135 4XZ 0.00963 136 4YZ 0.00715 137 17 H 1S 0.53027 138 2S 0.31902 139 18 H 1S 0.53167 140 2S 0.32674 141 19 O 1S 1.99233 142 2S 0.89296 143 2PX 0.89246 144 2PY 0.95956 145 2PZ 1.06569 146 3S 1.01998 147 3PX 0.48929 148 3PY 0.56353 149 3PZ 0.62281 150 4XX 0.00515 151 4YY -0.00267 152 4ZZ -0.00986 153 4XY 0.00757 154 4XZ 0.00338 155 4YZ 0.00547 156 20 O 1S 1.99233 157 2S 0.89296 158 2PX 0.89247 159 2PY 0.95956 160 2PZ 1.06569 161 3S 1.01998 162 3PX 0.48929 163 3PY 0.56353 164 3PZ 0.62281 165 4XX 0.00515 166 4YY -0.00267 167 4ZZ -0.00986 168 4XY 0.00757 169 4XZ 0.00338 170 4YZ 0.00547 171 21 C 1S 1.99196 172 2S 0.70804 173 2PX 0.72340 174 2PY 0.54087 175 2PZ 0.72453 176 3S 0.44539 177 3PX 0.23825 178 3PY 0.10383 179 3PZ 0.23920 180 4XX 0.01351 181 4YY 0.00486 182 4ZZ 0.01365 183 4XY 0.01898 184 4XZ 0.00674 185 4YZ 0.02047 186 22 H 1S 0.54351 187 2S 0.33701 188 23 H 1S 0.54159 189 2S 0.31470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978395 0.345816 -0.051475 0.654522 0.366283 -0.047069 2 C 0.345816 5.070548 0.009581 -0.051474 -0.041981 0.005506 3 C -0.051475 0.009581 5.070549 0.345816 0.005506 -0.041981 4 C 0.654522 -0.051474 0.345816 4.978397 -0.047069 0.366283 5 H 0.366283 -0.041981 0.005506 -0.047069 0.592960 -0.006582 6 H -0.047069 0.005506 -0.041981 0.366283 -0.006582 0.592960 7 C -0.033693 0.347116 -0.048202 -0.017402 0.002220 0.000008 8 H 0.002431 -0.063393 0.003266 0.001584 0.000333 0.000010 9 C -0.017403 -0.048201 0.347115 -0.033692 0.000008 0.002220 10 H 0.001584 0.003266 -0.063394 0.002431 0.000010 0.000333 11 H 0.006776 -0.000011 0.370090 -0.035311 -0.000131 -0.005881 12 H -0.035311 0.370090 -0.000011 0.006776 -0.005881 -0.000131 13 C -0.033367 -0.039856 0.345633 -0.025715 -0.000176 0.003483 14 H 0.000880 0.001503 -0.033509 0.005132 0.000019 -0.000181 15 H 0.002125 0.001613 -0.030500 -0.004798 -0.000003 0.000493 16 C -0.025714 0.345632 -0.039855 -0.033368 0.003483 -0.000176 17 H 0.005132 -0.033509 0.001503 0.000880 -0.000181 0.000019 18 H -0.004798 -0.030500 0.001613 0.002125 0.000493 -0.000003 19 O 0.000846 -0.001098 -0.045176 0.002474 0.000003 -0.000051 20 O 0.002474 -0.045176 -0.001098 0.000846 -0.000051 0.000003 21 C -0.000127 0.001076 0.001076 -0.000127 0.000001 0.000001 22 H -0.000110 0.002675 0.002675 -0.000110 0.000000 0.000000 23 H 0.000015 -0.000426 -0.000426 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033693 0.002431 -0.017403 0.001584 0.006776 -0.035311 2 C 0.347116 -0.063393 -0.048201 0.003266 -0.000011 0.370090 3 C -0.048202 0.003266 0.347115 -0.063394 0.370090 -0.000011 4 C -0.017402 0.001584 -0.033692 0.002431 -0.035311 0.006776 5 H 0.002220 0.000333 0.000008 0.000010 -0.000131 -0.005881 6 H 0.000008 0.000010 0.002220 0.000333 -0.005881 -0.000131 7 C 4.895962 0.375349 0.330848 -0.036497 0.005517 -0.036973 8 H 0.375349 0.615010 -0.036497 -0.006017 -0.000168 -0.004994 9 C 0.330848 -0.036497 4.895962 0.375349 -0.036973 0.005516 10 H -0.036497 -0.006017 0.375349 0.615009 -0.004994 -0.000168 11 H 0.005517 -0.000168 -0.036973 -0.004994 0.610101 0.000000 12 H -0.036973 -0.004994 0.005516 -0.000168 0.000000 0.610101 13 C -0.024581 0.000110 -0.025786 0.006121 -0.040577 0.005162 14 H 0.002526 -0.000040 -0.009894 0.000255 -0.001200 -0.000134 15 H 0.000201 0.000008 0.004510 -0.000159 -0.002393 -0.000145 16 C -0.025786 0.006121 -0.024581 0.000110 0.005162 -0.040577 17 H -0.009894 0.000255 0.002526 -0.000040 -0.000134 -0.001200 18 H 0.004510 -0.000159 0.000201 0.000008 -0.000145 -0.002393 19 O -0.032038 0.002697 0.227048 -0.042461 0.000839 -0.000074 20 O 0.227048 -0.042461 -0.032038 0.002697 -0.000074 0.000839 21 C -0.057771 0.005694 -0.057771 0.005694 -0.000360 -0.000360 22 H 0.002013 -0.000608 0.002012 -0.000608 0.000073 0.000073 23 H 0.002830 0.000248 0.002830 0.000248 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.033367 0.000880 0.002125 -0.025714 0.005132 -0.004798 2 C -0.039856 0.001503 0.001613 0.345632 -0.033509 -0.030500 3 C 0.345633 -0.033509 -0.030500 -0.039855 0.001503 0.001613 4 C -0.025715 0.005132 -0.004798 -0.033368 0.000880 0.002125 5 H -0.000176 0.000019 -0.000003 0.003483 -0.000181 0.000493 6 H 0.003483 -0.000181 0.000493 -0.000176 0.000019 -0.000003 7 C -0.024581 0.002526 0.000201 -0.025786 -0.009894 0.004510 8 H 0.000110 -0.000040 0.000008 0.006121 0.000255 -0.000159 9 C -0.025786 -0.009894 0.004510 -0.024581 0.002526 0.000201 10 H 0.006121 0.000255 -0.000159 0.000110 -0.000040 0.000008 11 H -0.040577 -0.001200 -0.002393 0.005162 -0.000134 -0.000145 12 H 0.005162 -0.000134 -0.000145 -0.040577 -0.001200 -0.002393 13 C 5.086299 0.362107 0.368588 0.357692 -0.032808 -0.030335 14 H 0.362107 0.587263 -0.035696 -0.032808 -0.009996 0.004162 15 H 0.368588 -0.035696 0.591211 -0.030335 0.004162 -0.010652 16 C 0.357692 -0.032808 -0.030335 5.086299 0.362107 0.368588 17 H -0.032808 -0.009996 0.004162 0.362107 0.587262 -0.035696 18 H -0.030335 0.004162 -0.010652 0.368588 -0.035696 0.591211 19 O -0.001634 0.009462 0.000158 0.000883 -0.000389 -0.000019 20 O 0.000883 -0.000389 -0.000019 -0.001634 0.009463 0.000158 21 C 0.000601 -0.000480 0.000015 0.000601 -0.000480 0.000015 22 H -0.001133 0.000190 0.000022 -0.001133 0.000190 0.000022 23 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 19 20 21 22 23 1 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 2 C -0.001098 -0.045176 0.001076 0.002675 -0.000426 3 C -0.045176 -0.001098 0.001076 0.002675 -0.000426 4 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 5 H 0.000003 -0.000051 0.000001 0.000000 0.000000 6 H -0.000051 0.000003 0.000001 0.000000 0.000000 7 C -0.032038 0.227048 -0.057771 0.002013 0.002830 8 H 0.002697 -0.042461 0.005694 -0.000608 0.000248 9 C 0.227048 -0.032038 -0.057771 0.002012 0.002830 10 H -0.042461 0.002697 0.005694 -0.000608 0.000248 11 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 12 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 13 C -0.001634 0.000883 0.000601 -0.001133 0.000148 14 H 0.009462 -0.000389 -0.000480 0.000190 0.000119 15 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 16 C 0.000883 -0.001634 0.000601 -0.001133 0.000148 17 H -0.000389 0.009463 -0.000480 0.000190 0.000119 18 H -0.000019 0.000158 0.000015 0.000022 -0.000002 19 O 8.257474 -0.048508 0.264208 -0.053405 -0.033600 20 O -0.048508 8.257475 0.264208 -0.053405 -0.033600 21 C 0.264208 0.264208 4.641959 0.352789 0.373222 22 H -0.053405 -0.053405 0.352789 0.701779 -0.073482 23 H -0.033600 -0.033600 0.373222 -0.073482 0.617889 Mulliken charges: 1 1 C -0.118214 2 C -0.148797 3 C -0.148797 4 C -0.118214 5 H 0.130735 6 H 0.130735 7 C 0.126688 8 H 0.141225 9 C 0.126689 10 H 0.141225 11 H 0.129801 12 H 0.129801 13 C -0.280860 14 H 0.150711 15 H 0.141596 16 C -0.280859 17 H 0.150712 18 H 0.141596 19 O -0.507640 20 O -0.507640 21 C 0.206315 22 H 0.119482 23 H 0.143710 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012521 2 C -0.018996 3 C -0.018997 4 C 0.012520 7 C 0.267914 9 C 0.267914 13 C 0.011447 16 C 0.011448 19 O -0.507640 20 O -0.507640 21 C 0.469507 APT charges: 1 1 C -0.029106 2 C 0.045597 3 C 0.045597 4 C -0.029107 5 H 0.006839 6 H 0.006839 7 C 0.439904 8 H -0.066551 9 C 0.439905 10 H -0.066550 11 H -0.046242 12 H -0.046242 13 C 0.072401 14 H -0.023016 15 H -0.039032 16 C 0.072401 17 H -0.023015 18 H -0.039032 19 O -0.690646 20 O -0.690646 21 C 0.841405 22 H -0.105721 23 H -0.075984 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022267 2 C -0.000645 3 C -0.000645 4 C -0.022268 7 C 0.373353 9 C 0.373355 13 C 0.010354 16 C 0.010354 19 O -0.690646 20 O -0.690646 21 C 0.659701 Electronic spatial extent (au): = 1323.8363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4597 YY= -66.6804 ZZ= -63.5026 XY= 0.0000 XZ= -2.2498 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4212 YY= -1.7995 ZZ= 1.3783 XY= 0.0000 XZ= -2.2498 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0229 YYY= -0.0001 ZZZ= -2.8511 XYY= 8.7965 XXY= 0.0000 XXZ= 1.5949 XZZ= -5.9707 YZZ= 0.0001 YYZ= -2.2180 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6980 YYYY= -446.1380 ZZZZ= -383.2122 XXXY= -0.0004 XXXZ= -18.3465 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= 7.7474 ZZZY= -0.0002 XXYY= -234.1629 XXZZ= -209.6011 YYZZ= -135.8000 XXYZ= -0.0001 YYXZ= -4.0966 ZZXY= 0.0002 N-N= 6.768650790576D+02 E-N=-2.518922375119D+03 KE= 4.960157386824D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025933 3 O -10.276277 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192159 15.895091 7 O -10.192131 15.885741 8 O -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182571 15.882785 11 O -10.182389 15.889138 12 O -1.082178 2.272903 13 O -0.991856 2.736008 14 O -0.862673 1.369833 15 O -0.752367 1.586286 16 O -0.749561 1.504885 17 O -0.741182 1.507962 18 O -0.641570 1.710405 19 O -0.618470 1.581061 20 O -0.592237 1.505137 21 O -0.587799 1.480911 22 O -0.527941 1.019405 23 O -0.509546 1.090733 24 O -0.497701 1.537376 25 O -0.485261 1.473043 26 O -0.448348 1.147932 27 O -0.437963 1.530528 28 O -0.433314 1.390935 29 O -0.405296 1.380801 30 O -0.405045 1.341059 31 O -0.394953 1.177184 32 O -0.386049 1.201118 33 O -0.376009 1.489381 34 O -0.351925 1.595997 35 O -0.335970 2.232304 36 O -0.323676 1.652736 37 O -0.307107 1.458556 38 O -0.299961 1.564030 39 O -0.262197 2.081980 40 O -0.261261 1.597133 41 O -0.237735 1.751468 42 V 0.012001 1.420131 43 V 0.081308 0.928633 44 V 0.101525 1.057243 45 V 0.109085 0.991362 46 V 0.130885 1.874993 47 V 0.135916 1.155910 48 V 0.140622 1.546450 49 V 0.144994 1.066036 50 V 0.154699 1.194912 51 V 0.171914 1.351366 52 V 0.173280 1.563171 53 V 0.176102 1.276552 54 V 0.202035 1.723152 55 V 0.205304 1.205818 56 V 0.210667 1.601295 57 V 0.220243 1.666730 58 V 0.223652 1.690862 59 V 0.227627 1.186318 60 V 0.239906 1.564310 61 V 0.246744 1.897547 62 V 0.255221 1.660890 63 V 0.280589 1.671456 64 V 0.317096 2.495812 65 V 0.345307 1.893883 66 V 0.398420 2.188077 67 V 0.422390 2.115039 68 V 0.487672 1.683431 69 V 0.500291 1.874977 70 V 0.516241 1.797110 71 V 0.538632 1.935794 72 V 0.552038 2.649890 73 V 0.555048 2.022792 74 V 0.564200 2.301581 75 V 0.595793 2.315349 76 V 0.595977 2.435885 77 V 0.611270 2.342558 78 V 0.622505 2.207559 79 V 0.635244 2.521465 80 V 0.640668 2.283227 81 V 0.667164 2.358615 82 V 0.675206 2.460649 83 V 0.678649 2.701697 84 V 0.710876 2.371460 85 V 0.711421 2.257602 86 V 0.768237 2.206837 87 V 0.784683 2.153924 88 V 0.807886 2.693039 89 V 0.810953 2.249225 90 V 0.825025 2.395186 91 V 0.831578 2.609373 92 V 0.845348 2.784476 93 V 0.848273 2.792937 94 V 0.852546 2.492534 95 V 0.864612 2.688591 96 V 0.867537 2.607173 97 V 0.880279 2.586382 98 V 0.899000 2.533279 99 V 0.916035 2.689561 100 V 0.920731 2.403186 101 V 0.933708 2.518196 102 V 0.940890 2.862101 103 V 0.948589 2.797675 104 V 0.963654 2.540171 105 V 1.026821 2.599976 106 V 1.032057 2.802274 107 V 1.087934 2.312707 108 V 1.106551 2.872540 109 V 1.112242 3.112487 110 V 1.160048 2.386148 111 V 1.174791 2.557212 112 V 1.198246 2.562496 113 V 1.213516 2.288459 114 V 1.256045 2.482528 115 V 1.304691 2.609020 116 V 1.330205 2.550718 117 V 1.373056 2.938939 118 V 1.392207 2.868377 119 V 1.485237 2.626408 120 V 1.488909 2.678650 121 V 1.532443 2.725634 122 V 1.583313 2.743488 123 V 1.608995 2.758673 124 V 1.626638 2.900402 125 V 1.638738 2.834855 126 V 1.671436 2.897491 127 V 1.699201 2.985528 128 V 1.712287 3.009318 129 V 1.743285 2.988663 130 V 1.766138 3.038818 131 V 1.771460 3.106077 132 V 1.781175 3.047475 133 V 1.835458 3.347815 134 V 1.837235 3.057168 135 V 1.871272 3.326254 136 V 1.905989 3.274546 137 V 1.925467 3.387350 138 V 1.932741 3.290484 139 V 1.997073 3.524992 140 V 2.011353 3.877152 141 V 2.014799 3.693327 142 V 2.021783 3.390629 143 V 2.051475 3.637625 144 V 2.056796 3.502474 145 V 2.072631 3.515844 146 V 2.096435 3.527799 147 V 2.124974 3.542157 148 V 2.129598 3.629523 149 V 2.187378 3.452641 150 V 2.210559 3.741692 151 V 2.216164 3.874030 152 V 2.244083 3.805959 153 V 2.263053 3.674959 154 V 2.310618 3.759560 155 V 2.366546 3.767898 156 V 2.373209 3.814505 157 V 2.391228 3.785350 158 V 2.412334 3.733809 159 V 2.441145 4.009336 160 V 2.463030 3.895639 161 V 2.468381 3.929058 162 V 2.488339 3.944728 163 V 2.544565 3.988164 164 V 2.572866 4.036112 165 V 2.623857 4.313205 166 V 2.669987 4.162916 167 V 2.676457 4.200246 168 V 2.695470 4.183637 169 V 2.706655 4.236213 170 V 2.726969 4.238460 171 V 2.777134 4.474575 172 V 2.821743 4.340479 173 V 2.825682 4.374269 174 V 2.868958 4.647958 175 V 2.898675 4.626143 176 V 2.926772 4.663689 177 V 2.990723 4.591566 178 V 3.155954 5.126539 179 V 4.018667 10.853954 180 V 4.174555 10.154311 181 V 4.213956 10.609869 182 V 4.268067 10.215057 183 V 4.274132 10.388647 184 V 4.414557 10.638119 185 V 4.428030 10.558978 186 V 4.560060 10.554816 187 V 4.564672 10.637062 188 V 4.712798 11.132474 189 V 5.031563 12.107941 Total kinetic energy from orbitals= 4.960157386824D+02 Exact polarizability: 96.227 0.000 87.399 -6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 -10.746 0.000 114.202 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 --- -9.1015 -1.7271 0.0007 0.0008 0.0009 6.7460 Low frequencies --- 109.2959 159.5845 236.6393 Diagonal vibrational polarizability: 12.0964086 3.4685911 9.7956345 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 -- 109.2940 159.5825 236.6386 Red. masses -- 5.2673 2.3093 4.1919 Frc consts -- 0.0371 0.0346 0.1383 IR Inten -- 0.0515 7.8247 4.4605 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 2 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 3 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 5 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 6 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 7 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 8 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 9 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 10 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 11 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 12 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 13 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 14 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 15 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 16 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 17 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 18 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 19 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 20 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 21 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 22 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 23 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 4 5 6 A A A Frequencies -- 250.3979 349.9549 366.8597 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3645 0.0509 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 2 6 0.00 -0.01 -0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 3 6 0.00 -0.01 0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 4 6 -0.01 -0.03 -0.03 0.08 0.00 0.13 0.03 0.17 0.01 5 1 0.03 -0.03 0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 6 1 -0.03 -0.03 -0.04 0.26 0.00 0.48 0.08 0.24 0.02 7 6 0.01 -0.01 -0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 8 1 -0.02 -0.02 -0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 9 6 -0.01 -0.01 0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 10 1 0.02 -0.02 0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 11 1 -0.01 -0.01 0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 12 1 0.01 -0.01 -0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 13 6 0.17 0.01 0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 14 1 0.36 -0.17 0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 15 1 0.39 0.21 -0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 16 6 -0.17 0.01 -0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 17 1 -0.36 -0.17 -0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 18 1 -0.39 0.21 0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 19 8 -0.04 0.02 -0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 20 8 0.04 0.02 0.05 -0.07 0.00 0.00 0.21 0.03 0.08 21 6 0.00 0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 22 1 0.00 -0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 23 1 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 7 8 9 A A A Frequencies -- 397.2791 489.1141 584.4434 Red. masses -- 4.5427 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9172 0.3600 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 2 6 0.10 0.04 0.10 0.17 -0.02 0.00 0.19 0.09 -0.02 3 6 -0.10 0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 0.02 4 6 -0.14 0.02 -0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 5 1 0.26 -0.01 0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 6 1 -0.26 -0.01 -0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 7 6 0.09 -0.09 0.04 -0.02 0.00 0.11 0.09 0.03 0.00 8 1 0.18 -0.07 0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 9 6 -0.09 -0.09 -0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 10 1 -0.18 -0.07 -0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 11 1 -0.02 0.04 0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 12 1 0.02 0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 0.12 13 6 -0.03 0.16 -0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 14 1 -0.01 0.17 -0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 15 1 -0.02 0.09 -0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 16 6 0.03 0.16 0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 17 1 0.01 0.17 0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 18 1 0.02 0.09 0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 19 8 -0.08 -0.09 0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 20 8 0.08 -0.09 -0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 21 6 0.00 -0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 22 1 0.00 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 23 1 0.00 0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 10 11 12 A A A Frequencies -- 621.1110 638.8543 717.0272 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3722 4.0469 37.2623 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.06 0.14 -0.14 0.01 0.07 0.04 0.00 0.12 2 6 0.02 0.03 -0.13 0.03 0.30 -0.01 0.02 0.03 0.02 3 6 -0.02 0.03 0.13 0.03 -0.30 -0.01 0.02 -0.03 0.02 4 6 -0.16 0.06 -0.14 -0.14 -0.01 0.07 0.04 0.00 0.12 5 1 0.31 -0.02 0.33 0.03 -0.19 0.13 -0.30 -0.02 -0.60 6 1 -0.31 -0.02 -0.33 0.03 0.19 0.13 -0.30 0.02 -0.60 7 6 -0.05 0.05 -0.12 0.10 0.05 0.21 -0.02 0.01 -0.06 8 1 -0.20 -0.07 -0.17 0.10 -0.19 0.12 -0.05 0.06 -0.04 9 6 0.05 0.05 0.12 0.10 -0.05 0.21 -0.02 -0.01 -0.06 10 1 0.20 -0.07 0.17 0.10 0.19 0.12 -0.05 -0.06 -0.04 11 1 -0.02 0.03 -0.05 0.10 -0.29 -0.04 0.03 -0.03 0.03 12 1 0.02 0.03 0.05 0.10 0.29 -0.04 0.03 0.03 0.03 13 6 -0.01 -0.11 0.14 0.01 -0.05 -0.22 0.01 -0.01 -0.05 14 1 -0.07 -0.04 0.08 -0.04 0.09 -0.21 0.05 -0.01 0.04 15 1 -0.07 -0.09 0.24 -0.07 0.07 -0.04 0.06 0.05 -0.09 16 6 0.01 -0.11 -0.14 0.01 0.05 -0.22 0.01 0.01 -0.05 17 1 0.07 -0.04 -0.08 -0.04 -0.09 -0.21 0.05 0.01 0.04 18 1 0.07 -0.09 -0.24 -0.07 -0.07 -0.04 0.06 -0.05 -0.09 19 8 0.04 0.02 -0.02 -0.02 0.00 -0.03 -0.01 0.01 0.01 20 8 -0.04 0.02 0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.01 21 6 0.00 -0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 22 1 0.00 -0.04 0.00 0.03 0.00 -0.01 -0.04 0.00 0.02 23 1 0.00 -0.11 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 13 14 15 A A A Frequencies -- 744.0006 793.4595 797.3705 Red. masses -- 9.8956 5.1448 3.9113 Frc consts -- 3.2273 1.9084 1.4652 IR Inten -- 0.2186 5.1106 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.11 -0.10 0.05 0.03 -0.01 0.03 2 6 -0.04 -0.04 -0.01 -0.08 0.11 -0.01 -0.08 -0.20 0.02 3 6 -0.04 0.04 -0.01 0.08 0.11 0.01 -0.08 0.20 0.02 4 6 -0.03 0.00 0.00 0.11 -0.10 -0.05 0.03 0.01 0.03 5 1 -0.02 0.01 0.04 -0.15 -0.03 0.06 -0.16 0.15 -0.10 6 1 -0.02 -0.01 0.04 0.15 -0.03 -0.06 -0.16 -0.15 -0.10 7 6 0.12 -0.17 0.00 0.02 0.20 -0.14 0.03 -0.11 0.18 8 1 0.03 -0.05 0.05 0.00 0.16 -0.18 0.17 -0.25 0.13 9 6 0.12 0.17 0.00 -0.02 0.20 0.14 0.03 0.11 0.18 10 1 0.03 0.05 0.05 0.00 0.16 0.18 0.17 0.25 0.13 11 1 -0.16 0.04 -0.07 -0.22 0.11 -0.06 -0.20 0.20 0.04 12 1 -0.16 -0.04 -0.07 0.22 0.11 0.06 -0.20 -0.20 0.04 13 6 0.00 0.01 -0.03 0.06 -0.02 -0.02 -0.03 0.08 -0.16 14 1 0.01 0.02 -0.01 -0.07 -0.07 -0.31 0.07 -0.02 -0.06 15 1 0.02 0.00 -0.06 -0.09 -0.05 0.19 0.08 0.13 -0.28 16 6 0.00 -0.01 -0.03 -0.06 -0.02 0.02 -0.03 -0.08 -0.16 17 1 0.01 -0.02 -0.01 0.07 -0.07 0.31 0.07 0.02 -0.06 18 1 0.02 0.00 -0.06 0.09 -0.05 -0.19 0.08 -0.13 -0.28 19 8 0.05 0.48 -0.04 -0.18 -0.15 0.05 0.02 -0.06 -0.03 20 8 0.05 -0.48 -0.04 0.18 -0.15 -0.05 0.02 0.06 -0.03 21 6 -0.18 0.00 0.16 0.00 -0.04 0.00 0.05 0.00 -0.04 22 1 -0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 -0.05 23 1 -0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 16 17 18 A A A Frequencies -- 832.7668 835.2462 870.3142 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9760 IR Inten -- 7.4250 4.5307 7.1575 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.04 -0.06 0.03 0.04 -0.03 0.00 -0.03 2 6 -0.02 0.05 -0.02 0.00 -0.11 0.03 0.04 -0.02 0.10 3 6 -0.02 -0.05 -0.02 0.00 -0.11 -0.03 0.04 0.02 0.10 4 6 0.06 -0.01 -0.04 0.06 0.03 -0.04 -0.03 0.00 -0.03 5 1 0.07 0.01 -0.02 -0.14 0.20 0.13 0.07 0.01 0.19 6 1 0.07 -0.01 -0.02 0.14 0.20 -0.13 0.07 -0.01 0.19 7 6 0.02 0.00 0.03 0.06 0.06 0.09 0.02 0.10 -0.06 8 1 -0.01 -0.08 0.00 0.15 0.24 0.17 0.01 0.28 0.02 9 6 0.02 0.00 0.03 -0.06 0.06 -0.09 0.02 -0.10 -0.06 10 1 -0.01 0.08 0.00 -0.15 0.24 -0.17 0.01 -0.28 0.02 11 1 0.00 -0.05 -0.07 -0.03 -0.11 -0.13 0.19 0.02 0.38 12 1 0.00 0.05 -0.07 0.03 -0.11 0.13 0.19 -0.02 0.38 13 6 -0.10 -0.05 0.04 -0.02 0.01 0.18 -0.03 0.13 -0.08 14 1 0.19 -0.34 0.34 -0.01 0.16 0.32 0.11 -0.03 0.05 15 1 0.23 0.28 -0.22 0.01 0.16 0.23 0.10 0.31 -0.15 16 6 -0.10 0.05 0.04 0.02 0.01 -0.18 -0.03 -0.13 -0.08 17 1 0.19 0.34 0.34 0.01 0.16 -0.32 0.11 0.03 0.05 18 1 0.23 -0.28 -0.22 -0.01 0.16 -0.23 0.10 -0.31 -0.15 19 8 -0.01 0.00 0.00 -0.03 -0.04 0.03 -0.02 0.02 0.01 20 8 -0.01 0.00 0.00 0.03 -0.04 -0.03 -0.02 -0.02 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 22 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.03 23 1 0.00 0.00 -0.01 0.00 0.10 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 952.4200 962.5341 964.1259 Red. masses -- 2.2592 2.4479 1.3996 Frc consts -- 1.2074 1.3362 0.7665 IR Inten -- 14.9597 0.2372 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.08 0.14 0.04 -0.07 -0.09 0.00 -0.07 2 6 0.08 -0.04 0.02 -0.13 0.11 0.05 0.03 0.01 -0.01 3 6 -0.08 -0.04 -0.02 -0.13 -0.11 0.05 -0.03 0.01 0.01 4 6 0.07 0.02 -0.08 0.14 -0.04 -0.07 0.09 0.00 0.07 5 1 -0.35 0.22 -0.19 0.14 0.05 -0.10 0.20 0.08 0.62 6 1 0.35 0.22 0.19 0.14 -0.05 -0.10 -0.20 0.08 -0.62 7 6 0.01 0.00 -0.12 -0.02 0.01 0.01 -0.02 -0.01 -0.02 8 1 0.07 -0.18 -0.19 -0.02 -0.02 -0.01 -0.04 -0.05 -0.03 9 6 -0.01 0.00 0.12 -0.02 -0.01 0.01 0.02 -0.01 0.02 10 1 -0.07 -0.18 0.19 -0.02 0.02 -0.01 0.04 -0.05 0.03 11 1 -0.25 -0.05 -0.02 -0.41 -0.12 0.24 -0.10 0.00 0.05 12 1 0.25 -0.05 0.02 -0.41 0.12 0.24 0.10 0.00 -0.05 13 6 -0.05 0.01 -0.02 0.01 0.08 -0.01 -0.04 -0.01 -0.02 14 1 0.03 0.06 0.18 -0.06 0.37 0.10 0.03 -0.01 0.12 15 1 0.04 0.00 -0.17 -0.09 -0.07 0.04 0.05 -0.02 -0.15 16 6 0.05 0.01 0.02 0.01 -0.08 -0.01 0.04 -0.01 0.02 17 1 -0.03 0.06 -0.18 -0.06 -0.37 0.10 -0.03 -0.01 -0.12 18 1 -0.04 0.00 0.17 -0.09 0.07 0.04 -0.05 -0.02 0.15 19 8 -0.01 0.07 0.00 0.01 0.02 0.01 -0.01 0.00 0.00 20 8 0.01 0.07 0.00 0.01 -0.02 0.01 0.01 0.00 0.00 21 6 0.00 -0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 1 0.00 -0.07 0.00 0.02 0.00 -0.02 0.00 0.02 0.00 23 1 0.00 -0.26 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 987.5906 999.4904 1025.1725 Red. masses -- 2.7319 4.8963 4.5444 Frc consts -- 1.5699 2.8819 2.8140 IR Inten -- 37.0453 16.5807 10.8220 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.11 -0.02 0.01 -0.02 -0.09 -0.09 0.05 2 6 -0.05 -0.08 0.05 -0.03 0.01 0.01 -0.04 0.25 -0.01 3 6 0.05 -0.08 -0.05 -0.03 -0.01 0.01 0.04 0.25 0.01 4 6 -0.06 0.02 0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 5 1 0.29 -0.11 0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 6 1 -0.29 -0.11 -0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 7 6 0.09 0.05 -0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 8 1 0.27 0.01 -0.06 0.33 -0.06 -0.10 0.30 -0.20 0.07 9 6 -0.09 0.05 0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 10 1 -0.27 0.01 0.06 0.33 0.06 -0.10 -0.30 -0.20 -0.07 11 1 0.20 -0.08 -0.12 -0.29 -0.01 -0.03 0.11 0.25 0.13 12 1 -0.20 -0.08 0.12 -0.29 0.01 -0.03 -0.11 0.25 -0.13 13 6 0.07 0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 0.12 14 1 -0.04 0.06 -0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 15 1 -0.08 0.07 0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 16 6 -0.07 0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 17 1 0.04 0.06 0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 18 1 0.08 0.07 -0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 19 8 -0.03 0.08 0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 20 8 0.03 0.08 -0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 21 6 0.00 -0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 22 1 0.00 -0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 23 1 0.00 -0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 25 26 27 A A A Frequencies -- 1029.8092 1052.1480 1066.6732 Red. masses -- 2.4747 2.1470 3.1892 Frc consts -- 1.5463 1.4003 2.1380 IR Inten -- 8.0644 1.0820 11.8207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.03 0.00 0.04 0.03 -0.04 0.02 -0.02 2 6 0.08 0.05 -0.07 0.01 -0.05 -0.16 0.10 0.00 0.02 3 6 0.08 -0.05 -0.07 -0.01 -0.05 0.16 -0.10 0.00 -0.02 4 6 -0.04 0.01 0.03 0.00 0.04 -0.03 0.04 0.02 0.02 5 1 0.06 -0.20 -0.06 -0.10 0.18 0.05 -0.09 0.17 0.10 6 1 0.06 0.20 -0.06 0.10 0.18 -0.05 0.09 0.17 -0.10 7 6 -0.05 -0.10 -0.01 0.07 0.05 0.07 0.16 -0.05 -0.07 8 1 -0.12 -0.41 -0.13 0.09 0.17 0.12 -0.02 -0.05 -0.06 9 6 -0.05 0.10 -0.01 -0.07 0.05 -0.07 -0.16 -0.05 0.07 10 1 -0.12 0.41 -0.13 -0.09 0.17 -0.12 0.02 -0.05 0.06 11 1 0.04 -0.04 0.00 -0.02 -0.06 0.54 -0.35 -0.01 -0.01 12 1 0.04 0.04 0.00 0.02 -0.06 -0.54 0.35 -0.01 0.01 13 6 -0.01 0.18 0.06 0.02 -0.02 -0.07 0.12 0.00 0.01 14 1 0.03 0.15 0.10 0.02 -0.11 -0.14 -0.07 0.08 -0.30 15 1 0.01 0.36 0.14 -0.01 -0.12 -0.09 -0.12 -0.06 0.33 16 6 -0.01 -0.18 0.06 -0.02 -0.02 0.07 -0.12 0.00 -0.01 17 1 0.03 -0.15 0.10 -0.02 -0.11 0.14 0.07 0.08 0.30 18 1 0.01 -0.36 0.14 0.01 -0.12 0.09 0.12 -0.06 -0.33 19 8 0.02 -0.02 -0.01 0.00 0.01 0.02 0.11 -0.05 -0.07 20 8 0.02 0.02 -0.01 0.00 0.01 -0.02 -0.11 -0.05 0.07 21 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 22 1 0.04 0.00 -0.01 0.00 -0.07 0.00 0.00 -0.10 0.00 23 1 -0.02 0.00 0.04 0.00 0.01 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 1092.5899 1117.5028 1138.1732 Red. masses -- 2.8446 2.7902 2.1707 Frc consts -- 2.0007 2.0530 1.6568 IR Inten -- 24.3533 12.6035 130.2640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.00 -0.03 0.01 -0.02 -0.01 0.01 2 6 0.06 0.03 0.16 -0.09 -0.01 -0.01 0.02 -0.01 -0.01 3 6 0.06 -0.03 0.16 0.09 -0.01 0.01 0.02 0.01 -0.01 4 6 -0.01 -0.01 -0.03 0.00 -0.03 -0.01 -0.02 0.01 0.01 5 1 0.18 -0.17 0.05 0.03 -0.08 -0.01 0.13 -0.27 -0.08 6 1 0.18 0.17 0.05 -0.03 -0.08 0.01 0.13 0.27 -0.08 7 6 -0.11 -0.13 -0.06 0.15 0.04 -0.12 0.08 -0.04 -0.02 8 1 0.00 -0.18 -0.08 0.13 0.22 -0.04 0.02 0.27 0.11 9 6 -0.11 0.13 -0.06 -0.15 0.04 0.12 0.08 0.04 -0.02 10 1 0.00 0.18 -0.08 -0.13 0.22 0.04 0.02 -0.27 0.11 11 1 -0.26 -0.04 0.24 0.40 0.00 0.04 -0.29 0.01 -0.15 12 1 -0.26 0.04 0.24 -0.40 0.00 -0.04 -0.29 -0.01 -0.15 13 6 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 0.01 14 1 0.04 -0.34 -0.21 0.07 -0.09 0.27 0.01 -0.06 -0.06 15 1 0.02 0.11 0.08 0.10 0.12 -0.27 0.02 0.14 0.07 16 6 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 0.01 17 1 0.04 0.34 -0.21 -0.07 -0.09 -0.27 0.01 0.06 -0.06 18 1 0.02 -0.11 0.08 -0.10 0.12 0.27 0.02 -0.14 0.07 19 8 0.04 -0.02 0.00 0.07 -0.04 -0.05 -0.09 0.03 0.09 20 8 0.04 0.02 0.00 -0.07 -0.04 0.05 -0.09 -0.03 0.09 21 6 -0.02 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.19 22 1 0.10 0.00 -0.03 0.00 -0.11 0.00 0.40 0.00 -0.21 23 1 -0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 0.24 31 32 33 A A A Frequencies -- 1155.0885 1169.3511 1191.2056 Red. masses -- 1.2974 1.0812 2.0012 Frc consts -- 1.0199 0.8711 1.6731 IR Inten -- 26.5298 8.3618 111.0217 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 -0.01 0.00 2 6 0.01 0.02 0.03 0.01 0.02 0.02 -0.02 -0.01 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.02 0.02 -0.02 0.01 -0.02 4 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.01 0.01 0.00 5 1 -0.22 0.43 0.14 -0.16 0.30 0.08 0.05 -0.10 -0.04 6 1 -0.22 -0.43 0.14 -0.16 -0.30 0.08 0.05 0.10 -0.04 7 6 0.02 -0.04 -0.03 -0.02 -0.01 0.00 -0.05 0.05 0.03 8 1 -0.04 -0.23 -0.11 0.07 0.23 0.10 0.07 0.18 0.08 9 6 0.02 0.04 -0.03 -0.02 0.01 0.00 -0.05 -0.05 0.03 10 1 -0.04 0.23 -0.11 0.07 -0.23 0.10 0.07 -0.18 0.08 11 1 0.24 -0.02 0.02 -0.15 -0.02 -0.32 0.00 0.01 -0.09 12 1 0.24 0.02 0.02 -0.15 0.02 -0.32 0.00 -0.01 -0.09 13 6 0.00 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 14 1 -0.01 0.11 0.08 0.01 0.01 -0.02 0.00 0.04 0.04 15 1 0.00 -0.05 -0.04 -0.01 0.34 0.25 -0.01 0.04 0.04 16 6 0.00 0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.01 -0.11 0.08 0.01 -0.01 -0.02 0.00 -0.04 0.04 18 1 0.00 0.05 -0.04 -0.01 -0.34 0.25 -0.01 -0.04 0.04 19 8 -0.02 0.01 0.04 0.01 -0.01 -0.01 0.11 0.00 -0.02 20 8 -0.02 -0.01 0.04 0.01 0.01 -0.01 0.11 0.00 -0.02 21 6 -0.02 0.00 -0.09 0.01 0.00 0.03 -0.21 0.00 -0.04 22 1 0.29 0.00 -0.12 -0.09 0.00 0.04 0.49 0.00 -0.13 23 1 -0.11 0.00 0.26 0.04 0.00 -0.09 -0.36 0.00 0.62 34 35 36 A A A Frequencies -- 1208.3864 1219.2494 1268.6867 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3837 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 2 6 0.01 -0.02 0.07 0.00 0.00 0.00 0.04 0.01 0.01 3 6 0.01 0.02 0.07 0.00 0.00 0.00 -0.04 0.01 -0.01 4 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 5 1 0.13 -0.21 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 6 1 0.13 0.21 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.01 7 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 8 1 0.06 0.05 0.02 -0.02 -0.07 -0.03 -0.05 0.15 0.03 9 6 -0.02 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 10 1 0.06 -0.05 0.02 0.02 -0.07 0.03 0.05 0.15 -0.03 11 1 0.20 0.03 -0.31 0.00 0.00 -0.04 0.34 0.01 0.06 12 1 0.20 -0.03 -0.31 0.00 0.00 0.04 -0.34 0.01 -0.06 13 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.01 14 1 -0.02 0.40 0.34 0.00 0.00 0.01 -0.04 0.40 0.13 15 1 -0.01 -0.02 -0.05 -0.01 0.01 0.01 -0.04 -0.39 -0.10 16 6 -0.03 0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 17 1 -0.02 -0.40 0.34 0.00 0.00 -0.01 0.04 0.40 -0.13 18 1 -0.01 0.02 -0.05 0.01 0.01 -0.01 0.04 -0.39 0.10 19 8 0.00 -0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 20 8 0.00 0.01 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 21 6 0.02 0.00 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 -0.06 0.00 0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 23 1 0.03 0.00 -0.05 0.00 0.71 0.00 0.00 0.03 0.00 37 38 39 A A A Frequencies -- 1289.1732 1303.4481 1326.1221 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0144 0.5971 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 -0.01 -0.02 0.01 0.02 0.03 0.00 2 6 0.11 0.02 -0.02 -0.02 0.00 -0.11 -0.08 -0.01 0.01 3 6 0.11 -0.02 -0.02 0.02 0.00 0.11 0.08 -0.01 -0.01 4 6 -0.03 -0.03 0.00 0.01 -0.02 -0.01 -0.02 0.03 0.00 5 1 -0.08 0.14 0.07 -0.04 0.04 0.02 0.11 -0.13 -0.05 6 1 -0.08 -0.14 0.07 0.04 0.04 -0.02 -0.11 -0.13 0.05 7 6 -0.02 -0.06 0.02 0.05 0.02 0.06 -0.01 0.03 0.02 8 1 -0.19 0.29 0.16 -0.11 -0.23 -0.04 0.33 -0.26 -0.09 9 6 -0.02 0.06 0.02 -0.05 0.02 -0.06 0.01 0.03 -0.02 10 1 -0.19 -0.29 0.16 0.11 -0.23 0.04 -0.33 -0.26 0.09 11 1 -0.27 -0.03 0.08 0.04 0.02 -0.53 -0.33 -0.02 0.14 12 1 -0.27 0.03 0.08 -0.04 0.02 0.53 0.33 -0.02 -0.14 13 6 -0.04 0.02 0.01 0.01 -0.02 -0.09 0.01 -0.01 0.01 14 1 0.00 0.10 0.15 0.02 0.27 0.17 -0.01 0.23 0.15 15 1 0.03 -0.30 -0.31 -0.03 0.10 0.05 0.00 -0.21 -0.11 16 6 -0.04 -0.02 0.01 -0.01 -0.02 0.09 -0.01 -0.01 -0.01 17 1 0.00 -0.10 0.15 -0.02 0.27 -0.17 0.01 0.23 -0.15 18 1 0.03 0.30 -0.31 0.03 0.10 -0.05 0.00 -0.21 0.11 19 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 20 8 0.01 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 40 41 42 A A A Frequencies -- 1338.2116 1348.1797 1372.8895 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 -0.03 0.02 0.01 -0.02 0.01 0.01 2 6 -0.05 0.01 -0.01 0.04 0.01 0.05 0.09 -0.05 -0.01 3 6 0.05 0.01 0.01 -0.04 0.01 -0.05 0.09 0.05 -0.01 4 6 0.02 0.04 -0.01 0.03 0.02 -0.01 -0.02 -0.01 0.01 5 1 0.13 -0.22 -0.07 0.07 -0.15 -0.04 -0.03 0.03 0.03 6 1 -0.13 -0.22 0.07 -0.07 -0.15 0.04 -0.03 -0.03 0.03 7 6 0.01 -0.07 -0.03 -0.01 0.03 0.01 0.00 0.12 0.00 8 1 -0.13 0.43 0.17 -0.07 -0.14 -0.06 0.06 -0.34 -0.19 9 6 -0.01 -0.07 0.03 0.01 0.03 -0.01 0.00 -0.12 0.00 10 1 0.13 0.43 -0.17 0.07 -0.14 0.06 0.06 0.34 -0.19 11 1 -0.34 0.00 -0.04 0.14 0.00 0.35 -0.47 0.04 0.00 12 1 0.34 0.00 0.04 -0.14 0.00 -0.35 -0.47 -0.04 0.00 13 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 -0.01 -0.05 -0.02 14 1 0.01 0.15 0.12 0.00 0.18 0.17 -0.01 0.19 0.20 15 1 -0.02 0.05 0.05 -0.03 0.37 0.29 0.00 0.08 0.06 16 6 0.00 -0.02 0.03 0.00 -0.07 0.06 -0.01 0.05 -0.02 17 1 -0.01 0.15 -0.12 0.00 0.18 -0.17 -0.01 -0.19 0.20 18 1 0.02 0.05 -0.05 0.03 0.37 -0.29 0.00 -0.08 0.06 19 8 -0.02 0.02 0.02 0.00 -0.01 0.00 -0.01 0.02 0.01 20 8 0.02 0.02 -0.02 0.00 -0.01 0.00 -0.01 -0.02 0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 -0.18 0.00 0.00 0.07 0.00 -0.01 0.00 0.00 23 1 0.00 -0.13 0.00 0.00 0.05 0.00 -0.02 0.00 0.04 43 44 45 A A A Frequencies -- 1379.6286 1394.4736 1397.2940 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2750 0.2830 1.3804 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.07 0.03 0.04 -0.01 0.01 0.01 2 6 0.02 0.03 0.02 0.07 -0.01 -0.06 0.01 0.00 -0.08 3 6 0.02 -0.03 0.02 -0.07 -0.01 0.06 0.01 0.00 -0.08 4 6 0.00 -0.01 0.00 0.07 0.03 -0.04 -0.01 -0.01 0.01 5 1 0.00 0.02 0.00 0.10 -0.26 -0.05 -0.02 0.02 0.00 6 1 0.00 -0.02 0.00 -0.10 -0.26 0.05 -0.02 -0.02 0.00 7 6 -0.06 0.02 -0.01 -0.06 -0.02 -0.02 -0.03 -0.05 0.00 8 1 0.57 -0.06 -0.04 0.51 0.13 0.05 0.42 0.14 0.09 9 6 -0.06 -0.02 -0.01 0.06 -0.02 0.02 -0.03 0.05 0.00 10 1 0.57 0.06 -0.04 -0.51 0.13 -0.05 0.42 -0.14 0.09 11 1 -0.03 -0.03 -0.21 0.12 0.00 -0.19 0.08 -0.01 0.43 12 1 -0.03 0.03 -0.21 -0.12 0.00 0.19 0.08 0.01 0.43 13 6 -0.01 0.06 0.02 0.01 0.01 -0.01 0.00 -0.06 -0.01 14 1 0.01 -0.13 -0.10 0.01 -0.10 -0.10 0.01 0.14 0.19 15 1 0.02 -0.20 -0.21 -0.02 0.08 0.07 -0.03 0.11 0.15 16 6 -0.01 -0.06 0.02 -0.01 0.01 0.01 0.00 0.06 -0.01 17 1 0.01 0.13 -0.10 -0.01 -0.10 0.10 0.01 -0.14 0.19 18 1 0.02 0.20 -0.21 0.02 0.08 -0.07 -0.03 -0.11 0.15 19 8 -0.01 0.02 0.02 0.02 -0.01 -0.03 -0.01 0.00 0.01 20 8 -0.01 -0.02 0.02 -0.02 -0.01 0.03 -0.01 0.00 0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 23 1 0.02 0.00 -0.03 0.00 0.20 0.00 0.02 0.00 -0.04 46 47 48 A A A Frequencies -- 1410.5440 1458.0971 1523.1324 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2594 1.1218 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 3 6 0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 4 6 -0.08 -0.06 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.20 0.42 0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 6 1 0.20 0.42 -0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 7 6 -0.05 -0.04 -0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 8 1 0.35 0.20 0.07 -0.18 0.08 0.03 -0.01 0.00 0.00 9 6 0.05 -0.04 0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 10 1 -0.35 0.20 -0.07 0.18 0.08 -0.03 0.01 0.00 0.00 11 1 -0.05 0.05 0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 12 1 0.05 0.05 -0.01 0.05 0.00 0.00 0.00 -0.01 0.01 13 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 14 1 -0.01 0.16 0.11 0.00 -0.01 0.00 -0.29 0.27 -0.32 15 1 -0.01 0.16 0.11 0.00 -0.01 -0.01 0.32 0.24 -0.28 16 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 17 1 0.01 0.16 -0.11 0.00 -0.01 0.00 0.29 0.27 0.32 18 1 0.01 0.16 -0.11 0.00 -0.01 0.01 -0.32 0.24 0.28 19 8 0.00 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 23 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9178 1590.5934 1688.6069 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4807 4.9324 1.0689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.46 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.02 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 -0.19 7 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 8 1 -0.03 0.00 0.00 0.01 0.00 0.01 -0.04 -0.03 0.00 9 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 10 1 -0.03 0.00 0.00 0.01 0.00 0.01 -0.04 0.03 0.00 11 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 0.07 -0.13 12 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 -0.07 -0.13 13 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 14 1 0.29 -0.26 0.31 0.05 -0.05 0.04 0.04 -0.01 0.06 15 1 -0.32 -0.24 0.27 -0.05 -0.03 0.04 -0.04 0.00 0.05 16 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 17 1 0.29 0.26 0.31 0.05 0.05 0.04 0.04 0.01 0.06 18 1 -0.32 0.24 0.27 -0.05 0.03 0.04 -0.04 0.00 0.05 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.07 0.00 -0.05 0.00 0.00 0.00 22 1 0.11 0.00 -0.02 -0.70 0.00 0.07 0.00 0.00 0.00 23 1 0.02 0.00 -0.11 -0.13 0.00 0.67 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3969 3066.3919 3068.2437 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8763 6.0787 IR Inten -- 101.8237 16.5056 90.0652 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 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 8 1 0.00 0.01 -0.01 0.00 0.03 -0.07 0.00 -0.04 0.10 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 0.04 0.10 11 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 12 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 14 1 -0.01 0.00 0.01 0.40 0.16 -0.19 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.40 0.17 -0.26 -0.02 0.01 -0.01 16 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 17 1 -0.01 0.00 0.01 -0.40 0.16 0.19 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.40 0.17 0.26 -0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.07 0.00 0.00 0.00 0.08 0.00 0.04 22 1 -0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 -0.17 23 1 0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 -0.24 55 56 57 A A A Frequencies -- 3073.4879 3076.0738 3087.0895 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1027 IR Inten -- 1.7481 33.7024 75.0380 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 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 3 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 7 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 8 1 -0.01 -0.26 0.64 0.00 0.02 -0.04 -0.01 -0.24 0.57 9 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 10 1 0.01 -0.26 -0.64 0.00 -0.02 -0.04 -0.01 0.24 0.57 11 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 12 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 13 6 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 14 1 0.06 0.02 -0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 15 1 -0.06 0.03 -0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 16 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 17 1 -0.06 0.02 0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 18 1 0.06 0.03 0.04 0.38 0.16 0.24 0.09 0.04 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 23 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.14 0.00 0.03 58 59 60 A A A Frequencies -- 3095.8752 3099.6170 3100.3870 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2320 0.1990 5.4719 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 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.03 0.03 -0.02 6 1 0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.02 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 8 1 0.00 0.05 -0.13 0.00 0.00 -0.01 0.00 -0.12 0.29 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 10 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 0.12 0.29 11 1 -0.02 0.68 0.01 0.00 0.03 0.00 -0.02 0.61 0.01 12 1 0.02 0.68 -0.01 0.00 0.03 0.00 -0.02 -0.61 0.01 13 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 14 1 0.08 0.03 -0.04 -0.43 -0.18 0.22 0.11 0.04 -0.05 15 1 -0.05 0.02 -0.03 -0.37 0.17 -0.26 -0.09 0.04 -0.06 16 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 17 1 -0.08 0.03 0.04 0.43 -0.18 -0.22 0.11 -0.04 -0.05 18 1 0.05 0.02 0.03 0.37 0.17 0.25 -0.09 -0.04 -0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.01 61 62 63 A A A Frequencies -- 3119.0308 3183.2204 3205.5110 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4641 8.3749 31.6063 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.05 -0.04 0.02 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 -0.05 0.04 0.02 5 1 0.00 0.00 0.00 0.52 0.39 -0.26 0.52 0.40 -0.26 6 1 0.00 0.00 0.00 -0.52 0.39 0.26 0.52 -0.40 -0.26 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 11 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 12 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.206821528.165091667.70165 X 0.99994 0.00000 -0.01113 Y 0.00000 1.00000 0.00000 Z 0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01151 1.18099 1.08217 Zero-point vibrational energy 525833.8 (Joules/Mol) 125.67730 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.25 229.60 340.47 360.27 503.51 (Kelvin) 527.83 571.60 703.73 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.19 1370.32 1384.87 1387.16 1420.92 1438.04 1474.99 1481.66 1513.80 1534.70 1571.99 1607.84 1637.58 1661.91 1682.43 1713.88 1738.60 1754.23 1825.35 1854.83 1875.37 1907.99 1925.39 1939.73 1975.28 1984.98 2006.33 2010.39 2029.46 2097.87 2191.45 2217.03 2288.51 2429.53 4291.00 4411.85 4414.51 4422.06 4425.78 4441.63 4454.27 4459.65 4460.76 4487.58 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.758 87.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.604 Vibration 1 0.606 1.942 3.281 Vibration 2 0.621 1.892 2.555 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.848762D-77 -77.071214 -177.463028 Total V=0 0.112402D+16 15.050775 34.655691 Vib (Bot) 0.212701D-90 -90.672230 -208.780526 Vib (Bot) 1 0.187423D+01 0.272823 0.628199 Vib (Bot) 2 0.126700D+01 0.102778 0.236654 Vib (Bot) 3 0.829871D+00 -0.080990 -0.186485 Vib (Bot) 4 0.779299D+00 -0.108296 -0.249360 Vib (Bot) 5 0.527225D+00 -0.278004 -0.640128 Vib (Bot) 6 0.497324D+00 -0.303360 -0.698513 Vib (Bot) 7 0.449534D+00 -0.347237 -0.799543 Vib (Bot) 8 0.339254D+00 -0.469474 -1.081005 Vib (Bot) 9 0.259569D+00 -0.585747 -1.348732 Vib (V=0) 0.281682D+02 1.449759 3.338194 Vib (V=0) 1 0.243978D+01 0.387351 0.891908 Vib (V=0) 2 0.186209D+01 0.270001 0.621701 Vib (V=0) 3 0.146886D+01 0.166980 0.384485 Vib (V=0) 4 0.142591D+01 0.154092 0.354810 Vib (V=0) 5 0.122661D+01 0.088708 0.204257 Vib (V=0) 6 0.120522D+01 0.081065 0.186660 Vib (V=0) 7 0.117237D+01 0.069065 0.159027 Vib (V=0) 8 0.110423D+01 0.043059 0.099148 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541299D+06 5.733437 13.201727 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069935 0.000046033 0.000037241 2 6 0.000071309 -0.000033197 -0.000026652 3 6 0.000071076 0.000033040 -0.000026356 4 6 -0.000068818 -0.000045952 0.000039119 5 1 -0.000000423 0.000008738 -0.000004101 6 1 -0.000000896 -0.000008781 -0.000004975 7 6 -0.000052533 0.000088624 -0.000019015 8 1 -0.000019499 -0.000013602 0.000027690 9 6 -0.000052381 -0.000088446 -0.000019344 10 1 -0.000019514 0.000013706 0.000027618 11 1 -0.000000194 0.000013146 0.000003714 12 1 -0.000000169 -0.000013147 0.000003836 13 6 0.000002817 0.000058904 0.000021685 14 1 0.000043205 -0.000008641 -0.000009916 15 1 -0.000010281 -0.000010667 0.000020248 16 6 0.000002794 -0.000059142 0.000021863 17 1 0.000043050 0.000008768 -0.000009772 18 1 -0.000010291 0.000010772 0.000020242 19 8 0.000071782 -0.000089206 -0.000083995 20 8 0.000071720 0.000089009 -0.000084613 21 6 -0.000226142 -0.000000031 0.000207302 22 1 0.000059618 -0.000000083 -0.000115696 23 1 0.000093706 0.000000155 -0.000026122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226142 RMS 0.000057713 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109345 RMS 0.000024727 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00335 0.00347 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09872 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32071 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35085 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 72.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053970 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86231 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R2 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R5 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R6 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R7 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R10 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R11 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R12 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R13 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R14 2.69872 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R15 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R16 2.69872 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R17 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R18 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R19 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R20 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R21 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R22 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R23 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R24 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R25 2.07300 -0.00009 0.00000 -0.00037 -0.00037 2.07262 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A3 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A4 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A5 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A6 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A7 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A8 1.89965 0.00004 0.00000 0.00030 0.00030 1.89995 A9 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A10 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A11 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A12 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A13 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A14 1.89965 0.00004 0.00000 0.00030 0.00030 1.89995 A15 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A16 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A17 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A18 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A19 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A20 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A21 1.98784 0.00001 0.00000 0.00042 0.00042 1.98825 A22 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A23 1.86952 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A24 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A25 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A26 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A27 1.98784 0.00001 0.00000 0.00041 0.00041 1.98825 A28 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A29 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A30 1.86951 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A31 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A32 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A33 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A34 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A35 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A36 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A37 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A38 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A39 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A40 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A41 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A42 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A43 1.90430 -0.00002 0.00000 -0.00030 -0.00030 1.90401 A44 1.90431 -0.00002 0.00000 -0.00030 -0.00030 1.90401 A45 1.89054 0.00000 0.00000 -0.00026 -0.00026 1.89027 A46 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A47 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A48 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A49 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A50 1.90873 0.00006 0.00000 0.00086 0.00086 1.90958 D1 -1.02903 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D2 -3.13291 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D3 1.00824 0.00001 0.00000 0.00002 0.00002 1.00827 D4 2.12766 -0.00002 0.00000 -0.00042 -0.00042 2.12724 D5 0.02378 0.00000 0.00000 -0.00030 -0.00030 0.02348 D6 -2.11825 0.00001 0.00000 -0.00014 -0.00014 -2.11840 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.12610 0.00000 0.00000 -0.00019 -0.00019 -3.12629 D9 3.12612 0.00000 0.00000 0.00017 0.00017 3.12629 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -1.17198 0.00001 0.00000 0.00031 0.00031 -1.17167 D12 0.97519 0.00000 0.00000 0.00016 0.00016 0.97534 D13 3.01928 0.00002 0.00000 0.00031 0.00031 3.01958 D14 0.96322 0.00000 0.00000 0.00025 0.00025 0.96346 D15 3.11039 0.00000 0.00000 0.00009 0.00009 3.11048 D16 -1.12871 0.00001 0.00000 0.00024 0.00024 -1.12847 D17 3.08302 0.00001 0.00000 0.00025 0.00025 3.08327 D18 -1.05299 0.00001 0.00000 0.00010 0.00010 -1.05290 D19 0.99110 0.00002 0.00000 0.00025 0.00025 0.99134 D20 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D21 -3.08730 -0.00001 0.00000 -0.00025 -0.00025 -3.08754 D22 1.16424 0.00000 0.00000 0.00013 0.00013 1.16438 D23 1.05258 0.00001 0.00000 -0.00001 -0.00001 1.05257 D24 -1.07838 -0.00001 0.00000 -0.00024 -0.00024 -1.07862 D25 -3.11002 0.00001 0.00000 0.00014 0.00014 -3.10988 D26 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D27 1.03275 0.00000 0.00000 -0.00018 -0.00018 1.03256 D28 -0.99890 0.00001 0.00000 0.00020 0.00020 -0.99870 D29 1.02903 0.00002 0.00000 0.00025 0.00025 1.02928 D30 -2.12768 0.00002 0.00000 0.00044 0.00044 -2.12724 D31 3.13292 0.00000 0.00000 0.00013 0.00013 3.13305 D32 -0.02379 0.00000 0.00000 0.00032 0.00032 -0.02348 D33 -1.00824 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D34 2.11823 -0.00001 0.00000 0.00016 0.00016 2.11840 D35 -0.97520 0.00000 0.00000 -0.00015 -0.00015 -0.97534 D36 1.17198 -0.00001 0.00000 -0.00030 -0.00030 1.17167 D37 -3.01929 -0.00002 0.00000 -0.00030 -0.00030 -3.01958 D38 -3.11040 0.00000 0.00000 -0.00008 -0.00008 -3.11048 D39 -0.96322 0.00000 0.00000 -0.00024 -0.00024 -0.96346 D40 1.12870 -0.00001 0.00000 -0.00023 -0.00023 1.12847 D41 1.05298 -0.00001 0.00000 -0.00009 -0.00009 1.05290 D42 -3.08303 -0.00001 0.00000 -0.00024 -0.00024 -3.08327 D43 -0.99111 -0.00002 0.00000 -0.00024 -0.00024 -0.99134 D44 3.08730 0.00001 0.00000 0.00025 0.00025 3.08754 D45 -1.16425 0.00000 0.00000 -0.00013 -0.00013 -1.16438 D46 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D47 1.07838 0.00001 0.00000 0.00024 0.00024 1.07862 D48 3.11002 -0.00001 0.00000 -0.00014 -0.00014 3.10988 D49 -1.05258 -0.00001 0.00000 0.00001 0.00001 -1.05257 D50 -1.03275 0.00000 0.00000 0.00018 0.00018 -1.03256 D51 0.99889 -0.00001 0.00000 -0.00019 -0.00019 0.99870 D52 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.12164 0.00000 0.00000 0.00015 0.00015 -2.12149 D55 2.14032 0.00001 0.00000 0.00040 0.00040 2.14072 D56 2.12165 0.00000 0.00000 -0.00016 -0.00016 2.12149 D57 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D58 -2.02122 0.00001 0.00000 0.00025 0.00025 -2.02097 D59 -2.14030 -0.00001 0.00000 -0.00042 -0.00042 -2.14072 D60 2.02124 -0.00001 0.00000 -0.00026 -0.00026 2.02097 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 -1.89050 0.00001 0.00000 0.00132 0.00132 -1.88918 D63 2.27788 0.00000 0.00000 0.00123 0.00123 2.27912 D64 0.19963 0.00000 0.00000 0.00138 0.00138 0.20101 D65 1.89048 -0.00001 0.00000 -0.00130 -0.00130 1.88918 D66 -0.19965 0.00000 0.00000 -0.00136 -0.00136 -0.20101 D67 -2.27790 0.00000 0.00000 -0.00122 -0.00122 -2.27912 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10575 0.00000 0.00000 0.00005 0.00005 2.10580 D70 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D71 -2.10575 0.00000 0.00000 -0.00005 -0.00005 -2.10580 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.07757 -0.00001 0.00000 -0.00016 -0.00016 2.07740 D74 2.09987 0.00001 0.00000 0.00011 0.00011 2.09998 D75 -2.07756 0.00001 0.00000 0.00016 0.00016 -2.07740 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33343 0.00000 0.00000 0.00228 0.00228 0.33571 D78 -1.78132 0.00004 0.00000 0.00270 0.00270 -1.77862 D79 2.40321 -0.00002 0.00000 0.00184 0.00184 2.40504 D80 -0.33342 0.00000 0.00000 -0.00228 -0.00228 -0.33571 D81 1.78133 -0.00004 0.00000 -0.00271 -0.00271 1.77862 D82 -2.40320 0.00002 0.00000 -0.00185 -0.00185 -2.40504 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004698 0.001800 NO RMS Displacement 0.000540 0.001200 YES Predicted change in Energy=-3.302508D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-137|Freq|RB3LYP|6-31G(d)|C9H12O2|BT1215|04- Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,2.0138932767,0.669682053,-0.665 6199765|C,0.7919815767,1.2956848947,-0.0258693599|C,0.7918679559,-1.29 57419873,-0.0258820525|C,2.0138333998,-0.669840211,-0.6656285898|H,2.8 196411765,1.275639564,-1.071694788|H,2.8195361938,-1.2758641201,-1.071 6938925|C,-0.4328712633,0.7773426398,-0.824068101|H,-0.4057459524,1.18 55754179,-1.8390823735|C,-0.4329375322,-0.7772855599,-0.8240792576|H,- 0.4058390076,-1.1855066441,-1.8390988395|H,0.8159976733,-2.3893155243, -0.0484274707|H,0.816206567,2.389256481,-0.0484059463|C,0.6942963444,- 0.7773355661,1.4359151483|H,-0.2153457841,-1.1768326883,1.8960151306|H ,1.5404455855,-1.168465733,2.0095280723|C,0.6943659381,0.7772736504,1. 4359226707|H,-0.2152400894,1.1768466693,1.8960270908|H,1.5405511006,1. 1683216756,2.0095384431|O,-1.6908888276,-1.1448522052,-0.2566963617|O, -1.690786113,1.1450091918,-0.2566670224|C,-2.2962068266,0.000098286,0. 306706259|H,-2.1767953547,0.0000805249,1.4029691765|H,-3.3644450374,0. 0001471909,0.0572260405||Version=EM64W-G09RevD.01|State=1-A|HF=-500.58 488|RMSD=3.263e-009|RMSF=5.771e-005|ZeroPoint=0.2002795|Thermal=0.2083 244|Dipole=0.5490428,-0.0000246,0.0427203|DipoleDeriv=0.052277,0.00894 29,-0.1354032,-0.0258672,0.0020622,0.0224147,-0.1695166,0.0283434,-0.1 416574,-0.0934787,-0.0103274,0.0304553,-0.0369791,0.2105201,0.0034217, 0.0297569,-0.0071717,0.0197505,-0.093476,0.0103553,0.0304547,0.0370053 ,0.2105151,-0.003421,0.0297571,0.0071739,0.0197508,0.0522826,-0.008950 8,-0.1354051,0.0258638,0.0020602,-0.0224031,-0.1695117,-0.0283355,-0.1 416638,-0.0594961,-0.0583306,0.0941008,-0.0633437,-0.001222,0.0311204, 0.0921559,0.0267103,0.081235,-0.0594881,0.0583374,0.0940989,0.0633483, -0.0012321,-0.0311284,0.09215,-0.0267139,0.0812371,0.8119537,0.0159845 ,-0.1055693,-0.0844962,0.1312015,0.0291609,-0.0930692,-0.0755817,0.376 5579,-0.0378245,-0.0165414,0.0028886,-0.0004641,-0.0038789,0.0505187,- 0.0013332,0.0777073,-0.1579497,0.8119643,-0.0160407,-0.1055687,0.08443 95,0.1311966,-0.0291558,-0.0930562,0.0755837,0.3765545,-0.0378224,0.01 65449,0.0028857,0.0004679,-0.003878,-0.0505163,-0.0013393,-0.0777044,- 0.1579502,0.0198895,0.0056939,0.0003289,0.008553,-0.171246,-0.0085604, -0.0096562,-0.0153874,0.0126311,0.019888,-0.0057106,0.0003295,-0.00856 97,-0.1712451,0.0085587,-0.0096549,0.0153867,0.0126315,0.1120082,-0.04 38053,0.019275,-0.0292743,0.0231348,0.0106839,-0.0075714,-0.0341456,0. 0820615,-0.0635234,-0.0753367,0.1033574,-0.0332113,0.0008911,0.0041106 ,0.0891446,0.04274,-0.0064149,-0.0663176,0.0798776,-0.1118321,0.033862 3,-0.0152347,0.0337694,-0.0783898,0.0315599,-0.0355437,0.1120139,0.043 7974,0.0192757,0.0292671,0.0231277,-0.0106865,-0.0075673,0.0341456,0.0 820612,-0.0635121,0.0753408,0.1033579,0.0332153,0.0008824,-0.0041196,0 .0891413,-0.0427475,-0.0064152,-0.0663277,-0.0798721,-0.1118357,-0.033 8568,-0.0152236,-0.0337589,-0.0783929,-0.0315524,-0.0355439,-1.0058294 ,0.0658672,0.2160274,0.064043,-0.5881823,-0.0847745,0.3045741,-0.08294 52,-0.4779265,-1.0058391,-0.0658365,0.2160367,-0.0640156,-0.5881742,0. 0847529,0.304582,0.0829178,-0.4779251,0.9414705,-0.000002,-0.1622568,0 .0000013,0.8342566,0.0000069,-0.3133657,0.0000138,0.7484892,-0.0217076 ,-0.0000002,-0.0519201,-0.0000011,-0.0374769,0.0000047,0.0570458,0.000 0001,-0.257977,-0.259105,0.0000125,-0.0130816,0.0000123,0.0271455,0.00 0001,-0.0558833,0.0000027,0.0040071|Polar=96.2421223,-0.0003199,87.399 3316,-6.469518,0.0003136,78.9716127|PG=C01 [X(C9H12O2)]|NImag=0||0.504 04554,0.08567590,0.82502985,-0.18044869,-0.04395415,0.23777556,-0.1521 4662,0.02767120,0.04165454,0.42162303,0.03631860,-0.11240741,-0.019369 32,-0.01376451,0.65554010,0.04416297,-0.01623500,-0.08609500,-0.016670 08,0.01049956,0.41450178,0.00249985,-0.02141750,0.00119671,-0.00904585 ,0.00082669,0.00113693,0.42162506,-0.02958060,-0.02062429,0.01551004,- 0.00082629,-0.00404985,-0.00036427,0.01378507,0.65553777,-0.00057329,0 .01199798,0.00301512,0.00113696,0.00036419,-0.01017270,-0.01667072,-0. 01049671,0.41450137,-0.10145817,0.00194134,0.02291923,0.00250435,0.029 57876,-0.00057394,-0.15215230,-0.03631555,0.04416431,0.50403386,-0.001 97960,-0.53234608,0.00069194,0.02141543,-0.02062849,-0.01199818,-0.027 66794,-0.11240213,0.01623110,-0.08564706,0.82504383,0.02291889,-0.0006 9880,-0.06577381,0.00119558,-0.01551004,0.00301477,0.04165591,0.019365 52,-0.08609476,-0.18044336,0.04397319,0.23777334,-0.20877488,-0.118248 17,0.08865362,-0.00979905,-0.01318982,0.00594811,0.00359899,0.00011191 ,0.00377853,0.00447116,0.00207998,0.00040408,0.21409127,-0.11465239,-0 .14395637,0.05745373,0.01095697,0.01003338,-0.00480038,0.00206007,-0.0 0537891,-0.00147507,-0.02643857,-0.01118887,0.01349525,0.12661297,0.14 989988,0.08845519,0.05962919,-0.07799760,0.00729980,0.00680268,0.00085 530,0.00453373,-0.00011888,0.00917686,0.00012353,-0.00121700,0.0051967 6,-0.09688260,-0.06374698,0.07091875,0.00447335,-0.00208163,0.00040275 ,0.00359873,-0.00011276,0.00377854,-0.00979891,0.01319145,0.00594842,- 0.20875754,0.11825450,0.08864781,-0.00068742,0.00045415,-0.00308771,0. 21407218,0.02643734,-0.01119091,-0.01349520,-0.00206088,-0.00537873,0. 00147465,-0.01095536,0.01003321,0.00479983,0.11465829,-0.14397551,-0.0 5745981,-0.00045399,0.00123769,0.00020697,-0.12661880,0.14992074,0.000 12409,0.00121626,0.00519657,0.00453375,0.00011828,0.00917695,0.0072992 9,-0.00680330,0.00085534,0.08844850,-0.05963445,-0.07799566,-0.0030878 3,-0.00020670,-0.00531849,-0.09687594,0.06375383,0.07091687,-0.0361730 9,0.00426347,-0.00166875,-0.09733183,-0.02763080,-0.04094353,0.0016374 4,0.02359681,-0.00073406,-0.00003565,-0.00210919,-0.00032837,-0.000266 46,0.00025916,-0.00068377,0.00018539,-0.00108940,0.00035307,0.44634992 ,0.00563217,0.00633022,0.01099752,-0.01557517,-0.09498525,-0.01596094, 0.01326425,-0.01385125,0.00466611,0.00253568,-0.00420334,0.00020183,0. 00100896,-0.00066130,-0.00133707,-0.00105088,-0.00037812,-0.00088094,0 .02322168,0.47360057,0.00904574,0.00762434,0.00658574,-0.03107823,-0.0 1407961,-0.10375484,0.00125321,0.01984841,0.00206123,0.00255464,-0.003 24506,0.00022980,0.00246309,-0.00151308,-0.00179837,-0.00036171,-0.000 29534,-0.00063712,-0.01676815,-0.09110927,0.58879041,0.00131996,-0.000 95454,-0.00131111,-0.00081115,0.00891103,-0.02413324,0.00048145,0.0002 4160,0.00001901,0.00036707,0.00001900,0.00043265,-0.00022949,0.0000781 0,0.00004325,-0.00007673,0.00007990,-0.00013230,-0.04438725,0.00144548 ,-0.00789511,0.06495127,0.00104007,-0.00008027,-0.00035484,-0.00291407 ,0.00595386,-0.01250271,-0.00134272,-0.00400670,-0.00067792,-0.0002751 0,0.00010251,0.00003820,0.00003244,0.00007911,0.00015201,0.00011426,0. 00008164,-0.00002673,-0.00303601,-0.09064840,0.09617360,0.00188698,0.0 9389303,0.00142456,-0.00171111,0.00036896,-0.00328775,0.00749458,-0.01 605308,-0.00102280,-0.00035242,0.00070030,0.00062226,0.00154515,0.0001 0662,-0.00033063,0.00008080,0.00005243,-0.00003012,0.00003270,0.000009 49,-0.00437117,0.09541404,-0.27420740,-0.00478804,-0.09747015,0.295714 20,-0.00003571,0.00210883,-0.00032832,0.00163427,-0.02359821,-0.000734 77,-0.09732787,0.02763134,-0.04094170,-0.03617418,-0.00425978,-0.00166 981,0.00018556,0.00108934,0.00035312,-0.00026659,-0.00025921,-0.000683 66,-0.06039894,-0.00780729,-0.00907526,0.00089923,0.00255813,0.0003265 1,0.44634754,-0.00253613,-0.00420334,-0.00020190,-0.01326561,-0.013847 57,-0.00466617,0.01557572,-0.09498928,0.01596473,-0.00562859,0.0063312 3,-0.01099746,0.00105085,-0.00037832,0.00088093,-0.00100902,-0.0006612 2,0.00133717,0.00780062,-0.14430058,-0.00171680,-0.00014939,-0.0096492 6,-0.00302789,-0.02321914,0.47360170,0.00255486,0.00324484,0.00022985, 0.00125147,-0.01984841,0.00206092,-0.03107674,0.01408258,-0.10375493,0 .00904489,-0.00762520,0.00658566,-0.00036169,0.00029538,-0.00063713,0. 00246322,0.00151289,-0.00179838,-0.00907492,0.00171711,-0.08282781,0.0 0097930,0.02714516,0.00350785,-0.01676275,0.09110914,0.58879335,0.0003 6708,-0.00001899,0.00043265,0.00048157,-0.00024198,0.00001906,-0.00081 157,-0.00891006,-0.02413224,0.00131988,0.00095439,-0.00131112,-0.00007 675,-0.00007988,-0.00013230,-0.00022950,-0.00007807,0.00004324,0.00089 901,0.00014849,0.00097696,0.00083813,-0.00026597,-0.00000273,-0.044386 92,-0.00144863,-0.00790150,0.06495127,0.00027506,0.00010250,-0.0000382 1,0.00134233,-0.00400673,0.00067785,0.00291459,0.00595432,0.01250509,- 0.00104023,-0.00008025,0.00035493,-0.00011425,0.00008166,0.00002673,-0 .00003242,0.00007912,-0.00015202,-0.00255869,-0.00964858,-0.02714538,0 .00026600,0.00094900,0.00030394,0.00303288,-0.09064590,-0.09617042,-0. 00188530,0.09389056,0.00062215,-0.00154522,0.00010661,-0.00102275,0.00 035243,0.00070030,-0.00328828,-0.00749405,-0.01605328,0.00142473,0.001 71101,0.00036901,-0.00003013,-0.00003270,0.00000949,-0.00033063,-0.000 08077,0.00005242,0.00032672,0.00302770,0.00350752,-0.00000276,-0.00030 395,0.00133718,-0.00437735,-0.09541116,-0.27421034,-0.00478161,0.09746 779,0.29571707,-0.00514538,-0.00124353,0.00313006,-0.00057062,0.000017 47,0.00003675,-0.04992369,0.00719383,0.00084910,0.00207635,-0.02980106 ,-0.00167592,0.00015521,-0.00159631,0.00013043,0.00124668,0.00085477,- 0.00058983,-0.00371995,-0.00069165,-0.00349980,-0.00002220,0.00097927, -0.00002949,-0.00127370,0.02937476,0.00013493,0.00094041,-0.00095572,0 .00053058,0.05355444,-0.00225045,-0.00011834,0.00121786,0.00002215,0.0 0098776,0.00000380,0.00542307,-0.31465864,-0.00466329,0.00188478,-0.00 957086,-0.00091317,0.00010113,-0.00054087,-0.00007148,-0.00026569,0.00 088428,0.00013391,0.00050138,0.00106249,0.00138593,0.00007390,-0.00041 920,-0.00003474,-0.00050693,-0.01045545,-0.00010471,0.00019177,0.00070 855,0.00043191,-0.00641604,0.33837551,0.00310764,0.00073332,-0.0005314 6,-0.00004233,0.00012036,-0.00073946,0.00043946,-0.00690502,-0.0490401 4,-0.00185349,0.01490868,-0.00080742,0.00016644,0.00080211,0.00036800, -0.00059418,-0.00037426,0.00033275,-0.00293055,-0.00045890,-0.00157563 ,0.00005979,0.00067424,0.00003173,0.00003547,0.01908893,-0.00010448,0. 00073249,-0.00006640,0.00058971,-0.00019977,0.00549160,0.05491361,0.00 207879,0.02980008,-0.00167558,-0.04992480,-0.00721688,0.00084945,-0.00 057062,-0.00001734,0.00003675,-0.00514509,0.00124394,0.00312992,0.0012 4664,-0.00085480,-0.00058983,0.00015534,0.00159625,0.00013045,-0.00127 622,-0.02937561,0.00013465,0.00094049,0.00095569,0.00053056,-0.0037199 5,0.00069215,-0.00349986,-0.00002229,-0.00097928,-0.00002950,0.0001350 4,-0.00000907,0.00001195,0.05355562,-0.00188578,-0.00957318,0.00091326 ,-0.00544613,-0.31465768,0.00466105,-0.00002201,0.00098777,-0.00000378 ,0.00225087,-0.00011864,-0.00121812,0.00026565,0.00088433,-0.00013387, -0.00010119,-0.00054099,0.00007146,0.00050612,-0.01045278,0.00010459,- 0.00019180,0.00070850,-0.00043196,-0.00050095,0.00106251,-0.00138557,- 0.00007393,-0.00041910,0.00003473,0.00000906,0.00000147,0.00001157,0.0 0644085,0.33837453,-0.00185480,-0.01490860,-0.00080754,0.00044005,0.00 690285,-0.04904007,-0.00004234,-0.00012034,-0.00073946,0.00310762,-0.0 0073360,-0.00053147,-0.00059415,0.00037431,0.00033275,0.00016637,-0.00 080214,0.00036799,0.00003376,-0.01908902,-0.00010468,0.00073250,0.0000 6633,0.00058971,-0.00293054,0.00045920,-0.00157560,0.00005974,-0.00067 423,0.00003172,0.00001195,-0.00001158,0.00017667,-0.00020017,-0.005489 25,0.05491351,-0.00115482,-0.00201586,0.00175058,-0.00103216,-0.001046 73,0.00262334,-0.07166892,0.00301805,0.00536096,-0.00605511,0.00439934 ,0.02824251,-0.00050882,0.00014213,-0.00149390,-0.00244515,-0.00143562 ,0.00083093,0.00079152,-0.00083555,-0.00083271,-0.00007653,-0.00014071 ,0.00023336,0.00199907,-0.00779356,-0.03041344,-0.00495482,0.00246604, -0.00322830,-0.00024726,0.00024946,0.00061021,0.00102070,-0.00005450,0 .00058917,0.61050249,0.00128905,-0.00580434,0.00069016,-0.00434012,-0. 01711004,0.01524178,-0.00087170,-0.08836309,-0.01657520,0.00606187,0.0 0818106,0.00774077,-0.00012319,-0.00021754,-0.00147248,-0.00159973,-0. 00041958,-0.00028974,-0.00002911,0.00006781,-0.00053740,-0.00067926,-0 .00016376,-0.00077275,-0.00288536,0.00572412,0.00854807,0.00244822,-0. 00037870,0.00168890,0.00225230,-0.00845128,-0.03234280,0.00004561,0.00 099129,0.00043098,0.00548902,0.45470243,0.00203661,-0.00419095,0.00162 785,-0.00210473,0.03088649,0.00295892,-0.00119989,-0.02315649,-0.13944 548,0.01317751,0.00515940,-0.02217157,0.00007699,-0.00047552,0.0004007 0,-0.00064357,0.00021461,-0.00096086,-0.00027255,-0.00044475,0.0015389 8,0.00034530,-0.00046889,0.00011371,-0.00903232,-0.00417824,-0.0273871 4,-0.00180237,0.00112901,-0.00088442,0.00002103,-0.00012020,-0.0002026 3,0.00051539,0.00157478,-0.00609686,0.01241175,-0.07313656,0.47859150, -0.00014842,0.00092554,0.00044816,0.00047831,0.00076797,-0.00032423,-0 .00054622,-0.00022577,0.00060985,0.00043060,-0.00039625,0.00074012,-0. 00004358,-0.00002511,-0.00009717,0.00007286,-0.00002301,0.00016926,-0. 00046419,-0.00007042,0.00002989,-0.00003146,0.00000427,0.00005425,-0.0 0066123,0.00024935,-0.00002537,0.00010983,-0.00006480,0.00017902,0.000 08232,0.00034019,0.00037631,-0.00003293,0.00006173,-0.00016028,-0.2352 6249,-0.07920865,0.09097250,0.25452728,0.00086317,-0.00011171,-0.00104 103,-0.00063230,-0.00356597,-0.00064541,0.01060849,0.00421103,-0.00516 893,-0.00084580,-0.00000224,-0.00214877,0.00001984,0.00008914,0.000160 21,0.00033101,0.00011680,0.00003732,-0.00082589,0.00008824,0.00007349, 0.00019956,0.00004869,0.00003035,-0.00061949,0.00015384,0.00104180,0.0 0015154,-0.00005515,0.00005026,0.00026909,0.00033809,0.00061792,-0.000 03648,-0.00031109,0.00126526,-0.07811226,-0.08221164,0.04140320,0.0833 6996,0.09146240,0.00045438,0.00041193,-0.00025808,-0.00004931,-0.00007 196,-0.00118891,0.02682057,0.01084702,-0.01554096,-0.00077180,-0.00268 968,-0.00507257,0.00008971,0.00013835,0.00045517,0.00079415,0.00051451 ,-0.00049809,0.00082817,0.00046962,0.00008445,-0.00003910,-0.00006359, 0.00004107,0.00261692,0.00098791,0.00029679,0.00009464,-0.00015905,0.0 0041285,-0.00019803,-0.00027350,0.00114284,-0.00005219,0.00008160,-0.0 0011548,0.08824685,0.04138494,-0.09202615,-0.09954286,-0.04182580,0.10 058084,-0.00020057,0.00054898,0.00000267,0.00056934,-0.00067818,-0.000 13290,0.00267038,-0.00168963,0.00283669,0.00113984,-0.00066019,0.00082 003,0.00000585,0.00000513,-0.00002123,0.00015721,0.00015703,-0.0001403 5,-0.00031420,-0.00017960,0.00031681,0.00001602,0.00004612,-0.00001510 ,-0.00051179,-0.00031009,0.00139423,0.00025913,0.00002418,0.00007943,0 .00010987,-0.00038564,-0.00054149,-0.00002524,-0.00006633,0.00007651,- 0.21303791,0.07283519,-0.10736914,-0.02177618,0.00956741,-0.01516396,0 .22644950,0.00029153,-0.00012933,-0.00029148,0.00071092,-0.00386835,-0 .00143674,-0.01001183,0.00433304,-0.00655004,-0.00054187,0.00027898,0. 00068187,-0.00009361,0.00006296,0.00005602,0.00004114,0.00005827,0.000 11437,-0.00043471,-0.00025545,-0.00056958,0.00006726,0.00009647,0.0000 6956,0.00054355,-0.00058226,-0.00267397,-0.00061860,0.00030836,-0.0005 1643,-0.00035533,0.00046179,0.00058436,-0.00013075,-0.00032652,0.00120 070,0.07228341,-0.07903523,0.04937624,-0.00875132,0.00433525,-0.006831 76,-0.07702017,0.08966970,-0.00005151,0.00100733,0.00071555,0.00074448 ,0.00040650,-0.00045842,-0.02419515,0.01087152,-0.01938102,-0.00163290 ,-0.00118125,0.00156882,-0.00000128,0.00005184,-0.00012404,0.00007910, 0.00001793,-0.00028524,0.00025092,-0.00113615,0.00018771,0.00003128,0. 00006003,0.00007784,0.00293780,-0.00312973,-0.00658192,-0.00182488,0.0 0080895,-0.00105094,0.00010708,-0.00025837,0.00129939,0.00005954,0.000 06765,-0.00011396,-0.10550268,0.05017567,-0.11780150,0.01109253,-0.005 69696,0.00874700,0.11623365,-0.04986327,0.12918906,-0.00605600,-0.0043 9835,0.02824189,-0.07166906,-0.00301955,0.00536235,-0.00103172,0.00104 533,0.00262202,-0.00115472,0.00201544,0.00175060,-0.00244492,0.0014358 0,0.00083096,-0.00050882,-0.00014208,-0.00149380,0.00199984,0.00779417 ,-0.03041418,-0.00495527,-0.00246561,-0.00322843,0.00079156,0.00083549 ,-0.00083264,-0.00007646,0.00014071,0.00023342,0.00102070,0.00005450,0 .00058915,-0.00024749,-0.00025018,0.00061305,-0.08115715,-0.00177932,- 0.00052134,0.00235323,-0.02514038,-0.00106077,0.00125074,0.02355496,0. 00125874,0.61050267,-0.00606076,0.00818210,-0.00774302,0.00087022,-0.0 8836341,0.01657543,0.00433877,-0.01711008,-0.01524218,-0.00128950,-0.0 0580444,-0.00069046,0.00159994,-0.00041984,0.00028968,0.00012323,-0.00 021755,0.00147264,0.00288576,0.00572322,-0.00854505,-0.00244780,-0.000 37825,-0.00168859,0.00002903,0.00006773,0.00053744,0.00067924,-0.00016 384,0.00077273,-0.00004562,0.00099130,-0.00043097,-0.00225300,-0.00845 132,0.03234267,0.00177199,-0.16302355,0.00418255,0.00225339,-0.0118629 1,-0.00211727,-0.00250228,-0.01341556,-0.00163231,-0.00550326,0.454701 78,0.01317703,-0.00516024,-0.02217180,-0.00119788,0.02315724,-0.139445 62,-0.00210741,-0.03088648,0.00295847,0.00203696,0.00419069,0.00162787 ,-0.00064357,-0.00021456,-0.00096085,0.00007703,0.00047550,0.00040072, -0.00903213,0.00417938,-0.02738719,-0.00180249,-0.00112884,-0.00088443 ,-0.00027250,0.00044475,0.00153898,0.00034535,0.00046885,0.00011372,0. 00051525,-0.00157476,-0.00609688,0.00002102,0.00012011,-0.00020229,-0. 00052170,-0.00418327,-0.07890721,-0.00211457,0.01156221,0.00019238,0.0 0255698,0.01564963,0.00138933,0.01241782,0.07313506,0.47859387,0.00043 068,0.00039620,0.00074033,-0.00054712,0.00022618,0.00061034,0.00047831 ,-0.00076833,-0.00032419,-0.00014858,-0.00092555,0.00044825,0.00007283 ,0.00002302,0.00016927,-0.00004357,0.00002512,-0.00009719,-0.00066123, -0.00024929,-0.00002543,0.00010982,0.00006478,0.00017903,-0.00046410,0 .00007046,0.00002987,-0.00003148,-0.00000426,0.00005425,-0.00003293,-0 .00006175,-0.00016040,0.00008227,-0.00034017,0.00037625,0.00235530,-0. 00225465,-0.00211563,0.00156892,0.00006631,-0.00019809,0.00066892,0.00 009721,0.00021170,-0.23524898,0.07922159,0.09097012,0.25451281,0.00084 578,-0.00000240,0.00214876,-0.01060833,0.00421201,0.00516910,0.0006319 4,-0.00356598,0.00064541,-0.00086317,-0.00011156,0.00104101,-0.0003310 2,0.00011683,-0.00003733,-0.00001983,0.00008914,-0.00016021,0.00061954 ,0.00015382,-0.00104179,-0.00015156,-0.00005514,-0.00005028,0.00082593 ,0.00008816,-0.00007349,-0.00019955,0.00004870,-0.00003036,0.00003645, -0.00031108,-0.00126525,-0.00026907,0.00033815,-0.00061796,0.02513914, -0.01186491,-0.01156220,-0.00006632,0.00152227,-0.00010426,0.00033164, -0.00374757,-0.00060304,0.07812521,-0.08222486,-0.04141146,-0.08338373 ,0.09147655,-0.00077158,0.00268979,-0.00507255,0.02681949,-0.01084923, -0.01554105,-0.00004928,0.00007193,-0.00118890,0.00045432,-0.00041197, -0.00025811,0.00079411,-0.00051458,-0.00049809,0.00008970,-0.00013836, 0.00045519,0.00261689,-0.00098812,0.00029673,0.00009465,0.00015903,0.0 0041285,0.00082814,-0.00046968,0.00008446,-0.00003909,0.00006359,0.000 04107,-0.00005219,-0.00008160,-0.00011550,-0.00019801,0.00027351,0.001 14284,-0.00106034,0.00211724,0.00019229,-0.00019807,0.00010428,0.00108 232,-0.00007713,0.00079009,-0.00012060,0.08824438,-0.04139289,-0.09202 722,-0.09954048,0.04183476,0.10058198,0.00113994,0.00066010,0.00081999 ,0.00267140,0.00168974,0.00283730,0.00056934,0.00067778,-0.00013278,-0 .00020065,-0.00054898,0.00000269,0.00015719,-0.00015703,-0.00014036,0. 00000586,-0.00000513,-0.00002123,-0.00051185,0.00031007,0.00139450,0.0 0025918,-0.00002417,0.00007948,-0.00031415,0.00017960,0.00031685,0.000 01601,-0.00004612,-0.00001511,-0.00002522,0.00006630,0.00007640,0.0001 0993,0.00038568,-0.00054154,0.00124884,0.00250094,0.00255560,0.0006688 8,-0.00033203,-0.00007720,0.00187413,0.00010410,0.00018336,-0.21305135 ,-0.07282216,-0.10737428,-0.02177619,-0.00956494,-0.01516341,0.2264637 6,0.00054181,0.00027889,-0.00068197,0.01001221,0.00433203,0.00654997,- 0.00071132,-0.00386834,0.00143671,-0.00029151,-0.00012925,0.00029149,- 0.00004115,0.00005829,-0.00011436,0.00009362,0.00006296,-0.00005602,-0 .00054356,-0.00058229,0.00267390,0.00061862,0.00030831,0.00051643,0.00 043471,-0.00025552,0.00056955,-0.00006725,0.00009648,-0.00006956,0.000 13072,-0.00032652,-0.00120070,0.00035536,0.00046172,-0.00058432,-0.023 55634,-0.01341357,-0.01564998,-0.00009761,-0.00374754,-0.00079012,-0.0 0010412,0.00163592,-0.00018436,-0.07227038,-0.07902115,-0.04936611,0.0 0875355,0.00433520,0.00683308,0.07700682,0.08965484,-0.00163278,0.0011 8139,0.00156880,-0.02419603,-0.01086915,-0.01938100,0.00074443,-0.0004 0661,-0.00045841,-0.00005160,-0.00100734,0.00071555,0.00007909,-0.0000 1794,-0.00028524,-0.00000128,-0.00005184,-0.00012404,0.00293803,0.0031 2953,-0.00658186,-0.00182495,-0.00080877,-0.00105093,0.00025102,0.0011 3612,0.00018773,0.00003128,-0.00006003,0.00007783,0.00005954,-0.000067 66,-0.00011397,0.00010711,0.00025835,0.00129938,0.00125864,0.00163206, 0.00138919,0.00021175,0.00060299,-0.00012060,0.00018337,0.00018435,0.0 0135204,-0.10550787,-0.05016572,-0.11780234,0.01109315,0.00569596,0.00 874714,0.11623888,0.04985234,0.12918983,-0.00032456,0.00029182,0.00138 887,0.00014933,-0.00175606,-0.00025191,-0.03791558,-0.01267502,0.01348 193,-0.00333042,0.00436788,-0.00586899,0.00056525,-0.00057799,0.000583 67,-0.00175526,-0.00121491,0.00058400,-0.02448222,-0.01992940,0.012276 63,0.00049620,-0.00286307,-0.00108057,-0.14816221,-0.04815590,0.049870 19,-0.01823912,-0.00500614,0.01552509,0.00206837,0.00050522,0.00044780 ,-0.00094697,-0.00059808,-0.00059127,0.00049064,0.00057339,0.00290258, -0.00031609,0.00016154,-0.00060338,0.00036367,0.00006301,-0.00003495,0 .00014778,0.00027829,0.00072034,0.00032761,-0.00070240,-0.00111816,0.0 0028974,-0.00031260,-0.00010429,0.33806490,0.00164577,-0.00048844,-0.0 0133586,0.00006078,-0.00270289,0.00103206,0.00596579,0.00692392,-0.006 56793,0.00147007,0.00055640,0.00323240,-0.00042082,0.00037699,-0.00008 938,0.00042231,0.00033757,-0.00029474,-0.01221652,-0.02396993,0.008198 70,-0.00042588,-0.00196891,-0.00019981,-0.01904910,-0.09545063,-0.0021 5361,0.01198386,0.00834672,-0.00353740,-0.00157736,0.00137594,-0.00086 674,-0.00090152,0.00017662,-0.00084368,-0.00018901,-0.00043823,0.00018 910,0.00052002,-0.00022311,-0.00128043,0.00032580,0.00036872,0.0001317 5,0.00008293,-0.00053778,0.00015342,0.00021625,0.00039694,0.00065696,- 0.00022064,0.00046234,-0.00026346,-0.00865769,0.33874480,-0.00046649,- 0.00027883,0.00023213,-0.00083896,0.00146576,-0.00064798,-0.00184672,- 0.00158855,0.00833432,-0.00238950,-0.00002672,0.00209651,-0.00015041,0 .00015750,-0.00020068,-0.00026809,-0.00014908,-0.00025419,0.01409259,0 .00955433,-0.00407388,-0.00135445,0.00181228,0.00105990,0.05017195,0.0 1376886,-0.08268090,0.03475984,0.01068153,-0.00957009,-0.00003350,-0.0 0031590,0.00013719,0.00074114,0.00018915,0.00055963,0.00160717,-0.0002 9898,-0.00070914,-0.00112931,-0.00079695,0.00143927,-0.00089999,-0.000 02210,0.00131980,0.00043573,-0.00011986,-0.00048140,-0.00026363,0.0005 4527,0.00045615,-0.00024406,-0.00011503,0.00025704,-0.14824117,0.05791 771,0.17113810,-0.00333094,-0.00436750,-0.00586922,-0.03791520,0.01267 867,0.01348284,0.00014949,0.00175572,-0.00025205,-0.00032470,-0.000291 84,0.00138907,-0.00175520,0.00121507,0.00058402,0.00056531,0.00057797, 0.00058365,-0.14815420,0.04815896,0.04987171,-0.01823931,0.00500809,0. 01552559,-0.02447927,0.01992908,0.01227638,0.00049646,0.00286290,-0.00 108054,-0.00094682,0.00059818,-0.00059118,0.00206843,-0.00050528,0.000 44786,0.00014775,-0.00027839,0.00072033,0.00032767,0.00070242,-0.00111 822,0.00028979,0.00031262,-0.00010427,0.00049058,-0.00057353,0.0029024 9,-0.00031626,-0.00016148,-0.00060326,0.00036360,-0.00006300,-0.000034 92,0.01185904,-0.01255419,-0.00548687,0.33806379,-0.00146968,0.0005568 9,-0.00323188,-0.00596203,0.00692326,0.00656681,-0.00006098,-0.0027028 8,-0.00103208,-0.00164574,-0.00048828,0.00133576,-0.00042214,0.0003375 0,0.00029469,0.00042080,0.00037691,0.00008932,0.01905219,-0.09545640,0 .00214856,-0.01198194,0.00834742,0.00353629,0.01221601,-0.02397226,-0. 00820061,0.00042567,-0.00196926,0.00019991,0.00090157,0.00017649,0.000 84371,0.00157729,0.00137582,0.00086670,-0.00008301,-0.00053775,-0.0001 5348,-0.00021625,0.00039691,-0.00065686,0.00022066,0.00046229,0.000263 47,0.00018893,-0.00043817,-0.00018937,-0.00052000,-0.00022305,0.001280 48,-0.00032581,0.00036876,-0.00013176,0.01254706,-0.06942035,-0.001697 18,0.00866196,0.33874589,-0.00238947,0.00002700,0.00209653,-0.00184623 ,0.00158845,0.00833424,-0.00083902,-0.00146568,-0.00064798,-0.00046649 ,0.00027884,0.00023212,-0.00026807,0.00014909,-0.00025419,-0.00015042, -0.00015749,-0.00020068,0.05017123,-0.01377385,-0.08268145,0.03475874, -0.01068422,-0.00957049,0.01409168,-0.00955617,-0.00407429,-0.00135454 ,-0.00181229,0.00105989,0.00074112,-0.00018921,0.00055964,-0.00003350, 0.00031590,0.00013718,0.00043577,0.00011979,-0.00048141,-0.00026369,-0 .00054525,0.00045615,-0.00024404,0.00011505,0.00025704,0.00160705,0.00 029878,-0.00070937,-0.00112941,0.00079707,0.00143931,-0.00090006,0.000 02221,0.00131982,-0.00548642,0.00169564,0.01346597,-0.14824655,-0.0578 9951,0.17113598,-0.00102814,0.00041316,-0.00013665,-0.00261805,0.00096 155,0.00207913,-0.00261837,-0.00096160,0.00207912,-0.00102814,-0.00041 302,-0.00013690,0.00010293,0.00003925,-0.00003170,0.00010287,-0.000039 31,-0.00003168,-0.03585242,-0.02562238,0.02168323,-0.00099572,0.000698 65,-0.00121272,-0.03584688,0.02562609,0.02168293,-0.00099634,-0.000698 95,-0.00121230,0.00051125,-0.00014675,0.00034392,0.00051120,0.00014664 ,0.00034391,-0.00027859,0.00051648,-0.00092113,-0.00110508,-0.00028916 ,-0.00101693,0.00003698,-0.00006745,0.00037155,-0.00027859,-0.00051620 ,-0.00092101,-0.00110502,0.00028920,-0.00101712,0.00003706,0.00006736, 0.00037157,-0.11073009,0.01700144,0.03434913,-0.11073480,-0.01700551,0 .03435366,0.66150612,-0.00029455,0.00084364,0.00293972,0.00378137,-0.0 0331916,-0.00082073,-0.00378133,-0.00331867,0.00082050,0.00029470,0.00 084363,-0.00293975,0.00076072,-0.00067946,-0.00021171,-0.00076077,-0.0 0067940,0.00021172,-0.03820695,0.00964125,0.01332458,0.00508357,-0.003 87150,-0.00429008,0.03821059,0.00963587,-0.01332568,-0.00508390,-0.003 87114,0.00429014,0.00088193,-0.00063053,0.00013442,-0.00088203,-0.0006 3047,-0.00013446,-0.00022105,0.00171095,-0.00007727,0.00042391,-0.0003 3836,0.00204984,-0.00040760,-0.00075682,-0.00041828,0.00022123,0.00171 098,0.00007740,-0.00042381,-0.00033832,-0.00204977,0.00040754,-0.00075 687,0.00041824,0.03994697,-0.14791561,-0.05243645,-0.03995113,-0.14791 263,0.05243171,-0.00001227,0.38549418,-0.00034281,-0.00094054,-0.00130 260,-0.00343083,0.00073129,0.00168373,-0.00343099,-0.00073111,0.001683 80,-0.00034272,0.00094060,-0.00130266,-0.00012935,0.00001034,0.0003631 2,-0.00012938,-0.00001035,0.00036311,0.01723810,0.00941616,-0.01775792 ,0.00467612,-0.00170731,-0.00186480,0.01723825,-0.00941686,-0.01775828 ,0.00467617,0.00170687,-0.00186462,-0.00004022,0.00001932,-0.00045016, -0.00004025,-0.00001932,-0.00045018,-0.00162836,-0.00023436,0.00132379 ,-0.00085278,0.00207306,-0.00060727,0.00078517,0.00000448,-0.00061504, -0.00162833,0.00023445,0.00132373,-0.00085296,-0.00207295,-0.00060726, 0.00078513,-0.00000454,-0.00061503,0.03762005,-0.03816159,-0.09569738, 0.03762267,0.03815666,-0.09569505,0.00625034,-0.00000234,0.58960048,-0 .00006519,0.00001689,-0.00019854,0.00017520,-0.00003470,0.00017744,0.0 0017521,0.00003470,0.00017744,-0.00006519,-0.00001689,-0.00019852,0.00 002501,-0.00000381,0.00003791,0.00002501,0.00000382,0.00003791,0.00145 901,-0.00050647,0.00072466,-0.00068527,0.00008571,0.00028431,0.0014585 2,0.00050608,0.00072450,-0.00068512,-0.00008560,0.00028422,-0.00000813 ,-0.00002663,-0.00005636,-0.00000812,0.00002664,-0.00005635,-0.0007100 1,0.00004741,0.00022326,-0.00029771,0.00055010,-0.00013935,0.00007777, -0.00003989,-0.00016168,-0.00071001,-0.00004733,0.00022331,-0.00029769 ,-0.00055008,-0.00013936,0.00007779,0.00003989,-0.00016169,0.00429268, 0.00708497,0.02152164,0.00429108,-0.00708694,0.02152453,-0.07140544,0. 00000177,-0.04651769,0.06654681,0.00000639,-0.00004956,-0.00023624,0.0 0002040,0.00013278,0.00002540,-0.00002040,0.00013278,-0.00002541,-0.00 000639,-0.00004956,0.00023626,-0.00005996,0.00005453,-0.00000619,0.000 05996,0.00005452,0.00000618,0.00593179,-0.00248948,0.00212261,-0.00174 191,0.00065507,0.00092930,-0.00593203,-0.00248887,-0.00212270,0.001742 00,0.00065493,-0.00092928,-0.00010397,0.00006594,-0.00005173,0.0001039 7,0.00006593,0.00005173,0.00059942,0.00012810,-0.00039218,0.00018753,- 0.00035131,0.00009009,-0.00006556,-0.00000777,0.00019038,-0.00059933,0 .00012817,0.00039218,-0.00018749,-0.00035127,-0.00009008,0.00006556,-0 .00000778,-0.00019037,0.01009715,-0.01068905,-0.03328858,-0.01009888,- 0.01068870,0.03328670,0.00000171,-0.04522017,0.00000473,-0.00000048,0. 06348536,0.00004280,0.00001901,0.00032295,0.00026527,-0.00016695,-0.00 017161,0.00026531,0.00016694,-0.00017160,0.00004280,-0.00001902,0.0003 2296,0.00000185,0.00000436,-0.00005476,0.00000186,-0.00000436,-0.00005 476,-0.00366719,0.00088094,0.00001806,0.00087780,-0.00010115,-0.000399 54,-0.00366742,-0.00088066,0.00001800,0.00087784,0.00010108,-0.0003995 4,0.00005808,-0.00001124,0.00015904,0.00005808,0.00001124,0.00015905,0 .00026564,0.00003602,-0.00063618,-0.00011288,-0.00071032,0.00028581,-0 .00043910,-0.00005222,0.00029009,0.00026565,-0.00003598,-0.00063613,-0 .00011277,0.00071031,0.00028578,-0.00043907,0.00005224,0.00029007,0.00 782948,-0.01446235,-0.01192300,0.00783060,0.01446175,-0.01192188,-0.03 975793,0.00000442,-0.27931611,0.03326528,-0.00000439,0.31150393,-0.000 31269,0.00003255,-0.00014518,-0.00047400,0.00031352,0.00066004,-0.0004 7389,-0.00031342,0.00065995,-0.00031268,-0.00003254,-0.00014513,-0.000 09132,0.00001472,0.00001567,-0.00009131,-0.00001470,0.00001566,0.00070 758,-0.00162620,-0.00277513,-0.00016846,-0.00014703,0.00013964,0.00070 773,0.00162581,-0.00277471,-0.00016843,0.00014705,0.00013963,0.0000152 5,0.00005691,-0.00002728,0.00001526,-0.00005691,-0.00002728,0.00003342 ,-0.00001001,0.00002382,0.00006569,-0.00002665,0.00008579,-0.00007325, -0.00000417,-0.00005245,0.00003343,0.00001001,0.00002384,0.00006570,0. 00002664,0.00008580,-0.00007325,0.00000418,-0.00005245,-0.01291268,0.0 0943274,0.00593396,-0.01291628,-0.00943211,0.00593418,-0.28618673,0.00 001107,-0.06752532,-0.00366618,0.00000051,-0.00375198,0.31627710,-0.00 015270,-0.00023814,-0.00058788,-0.00146855,0.00077635,0.00095308,0.001 46864,0.00077625,-0.00095311,0.00015270,-0.00023815,0.00058790,-0.0001 4626,0.00010919,0.00005763,0.00014628,0.00010918,-0.00005763,0.0000423 0,-0.00478446,-0.00388038,-0.00024692,0.00001777,0.00007664,-0.0000428 4,-0.00478469,0.00388042,0.00024695,0.00001775,-0.00007665,-0.00011462 ,0.00005315,-0.00004844,0.00011463,0.00005315,0.00004844,-0.00007377,- 0.00007255,-0.00010864,0.00004166,0.00001838,-0.00011155,0.00000724,0. 00005310,0.00005071,0.00007376,-0.00007255,0.00010866,-0.00004166,0.00 001837,0.00011154,-0.00000722,0.00005310,-0.00005071,0.03361692,-0.004 26203,-0.00495819,-0.03361643,-0.00425842,0.00495744,0.00001105,-0.049 64139,0.00000332,0.00000083,0.00683541,0.00000033,-0.00001196,0.059461 22,0.00040449,-0.00015893,0.00016824,0.00042374,-0.00012599,-0.0005971 6,0.00042379,0.00012598,-0.00059718,0.00040451,0.00015889,0.00016826,0 .00002409,-0.00001556,0.00000011,0.00002410,0.00001556,0.00000011,0.00 162566,0.00152475,0.00008754,0.00023313,0.00001818,-0.00009316,0.00162 553,-0.00152503,0.00008760,0.00023314,-0.00001820,-0.00009316,-0.00000 714,0.00000707,0.00006716,-0.00000713,-0.00000707,0.00006716,0.0002145 4,0.00003717,-0.00042637,-0.00006243,-0.00044294,0.00021118,-0.0002411 0,-0.00001913,0.00013902,0.00021454,-0.00003716,-0.00042635,-0.0000623 7,0.00044293,0.00021117,-0.00024109,0.00001915,0.00013902,0.02015049,- 0.00315076,0.00574264,0.02014988,0.00314861,0.00574291,-0.07751244,0.0 0000383,-0.08043744,-0.03157688,0.00000157,-0.00797061,0.06355893,-0.0 0000293,0.07780932||0.00006993,-0.00004603,-0.00003724,-0.00007131,0.0 0003320,0.00002665,-0.00007108,-0.00003304,0.00002636,0.00006882,0.000 04595,-0.00003912,0.00000042,-0.00000874,0.00000410,0.00000090,0.00000 878,0.00000498,0.00005253,-0.00008862,0.00001902,0.00001950,0.00001360 ,-0.00002769,0.00005238,0.00008845,0.00001934,0.00001951,-0.00001371,- 0.00002762,0.00000019,-0.00001315,-0.00000371,0.00000017,0.00001315,-0 .00000384,-0.00000282,-0.00005890,-0.00002169,-0.00004320,0.00000864,0 .00000992,0.00001028,0.00001067,-0.00002025,-0.00000279,0.00005914,-0. 00002186,-0.00004305,-0.00000877,0.00000977,0.00001029,-0.00001077,-0. 00002024,-0.00007178,0.00008921,0.00008400,-0.00007172,-0.00008901,0.0 0008461,0.00022614,0.00000003,-0.00020730,-0.00005962,0.00000008,0.000 11570,-0.00009371,-0.00000015,0.00002612|||@ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 0 hours 10 minutes 20.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 04 19:11:04 2018.