Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4960. 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 19-Feb-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\1styearlab\SJP115-Boat2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 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=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 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=101,11=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=1,40=1/1,7; 99/9=1/99; --------------------- Cyclohexane boat opto --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.11628 -1.41813 0. C -1.59939 -1.41813 0. C -1.02167 -0.01548 0. C -1.93456 0.96516 0.70521 C -3.27329 1.08609 0.00165 C -3.67748 -0.19808 -0.6981 H -0.01777 -0.02225 0.49859 H -1.23475 -1.97696 0.90147 H -1.22116 -1.96821 -0.90137 H -3.30634 -0.18076 -1.75687 H -3.49018 -1.43817 1.05781 H -2.09552 0.62091 1.76082 H -1.44287 1.97118 0.75405 H -3.23011 1.91438 -0.75327 H -4.05569 1.36912 0.75367 H -4.79547 -0.26791 -0.73823 H -3.49211 -2.34656 -0.5033 H -0.86571 0.32583 -1.05741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5169 estimate D2E/DX2 ! ! R2 R(1,6) 1.5135 estimate D2E/DX2 ! ! R3 R(1,11) 1.1221 estimate D2E/DX2 ! ! R4 R(1,17) 1.121 estimate D2E/DX2 ! ! R5 R(2,3) 1.517 estimate D2E/DX2 ! ! R6 R(2,8) 1.1216 estimate D2E/DX2 ! ! R7 R(2,9) 1.1217 estimate D2E/DX2 ! ! R8 R(3,4) 1.514 estimate D2E/DX2 ! ! R9 R(3,7) 1.1209 estimate D2E/DX2 ! ! R10 R(3,18) 1.122 estimate D2E/DX2 ! ! R11 R(4,5) 1.5172 estimate D2E/DX2 ! ! R12 R(4,12) 1.1219 estimate D2E/DX2 ! ! R13 R(4,13) 1.1208 estimate D2E/DX2 ! ! R14 R(5,6) 1.5173 estimate D2E/DX2 ! ! R15 R(5,14) 1.1215 estimate D2E/DX2 ! ! R16 R(5,15) 1.1215 estimate D2E/DX2 ! ! R17 R(6,10) 1.1221 estimate D2E/DX2 ! ! R18 R(6,16) 1.1209 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.764 estimate D2E/DX2 ! ! A2 A(2,1,11) 109.4633 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.5893 estimate D2E/DX2 ! ! A4 A(6,1,11) 109.0051 estimate D2E/DX2 ! ! A5 A(6,1,17) 109.6479 estimate D2E/DX2 ! ! A6 A(11,1,17) 107.2623 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.3857 estimate D2E/DX2 ! ! A8 A(1,2,8) 108.9728 estimate D2E/DX2 ! ! A9 A(1,2,9) 109.7071 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.6878 estimate D2E/DX2 ! ! A11 A(3,2,9) 108.9678 estimate D2E/DX2 ! ! A12 A(8,2,9) 106.9726 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.6698 estimate D2E/DX2 ! ! A14 A(2,3,7) 109.603 estimate D2E/DX2 ! ! A15 A(2,3,18) 109.5243 estimate D2E/DX2 ! ! A16 A(4,3,7) 109.678 estimate D2E/DX2 ! ! A17 A(4,3,18) 109.0106 estimate D2E/DX2 ! ! A18 A(7,3,18) 107.2497 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.5712 estimate D2E/DX2 ! ! A20 A(3,4,12) 109.0272 estimate D2E/DX2 ! ! A21 A(3,4,13) 109.7033 estimate D2E/DX2 ! ! A22 A(5,4,12) 109.5228 estimate D2E/DX2 ! ! A23 A(5,4,13) 109.6182 estimate D2E/DX2 ! ! A24 A(12,4,13) 107.2985 estimate D2E/DX2 ! ! A25 A(4,5,6) 112.4246 estimate D2E/DX2 ! ! A26 A(4,5,14) 109.6967 estimate D2E/DX2 ! ! A27 A(4,5,15) 108.9496 estimate D2E/DX2 ! ! A28 A(6,5,14) 108.9593 estimate D2E/DX2 ! ! A29 A(6,5,15) 109.6942 estimate D2E/DX2 ! ! A30 A(14,5,15) 106.9673 estimate D2E/DX2 ! ! A31 A(1,6,5) 111.7624 estimate D2E/DX2 ! ! A32 A(1,6,10) 108.9666 estimate D2E/DX2 ! ! A33 A(1,6,16) 109.6406 estimate D2E/DX2 ! ! A34 A(5,6,10) 109.5112 estimate D2E/DX2 ! ! A35 A(5,6,16) 109.5691 estimate D2E/DX2 ! ! A36 A(10,6,16) 107.283 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 29.7777 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 151.5731 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -91.6168 estimate D2E/DX2 ! ! D4 D(11,1,2,3) -91.0855 estimate D2E/DX2 ! ! D5 D(11,1,2,8) 30.7098 estimate D2E/DX2 ! ! D6 D(11,1,2,9) 147.5199 estimate D2E/DX2 ! ! D7 D(17,1,2,3) 151.5381 estimate D2E/DX2 ! ! D8 D(17,1,2,8) -86.6665 estimate D2E/DX2 ! ! D9 D(17,1,2,9) 30.1435 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -62.0803 estimate D2E/DX2 ! ! D11 D(2,1,6,10) 59.0821 estimate D2E/DX2 ! ! D12 D(2,1,6,16) 176.2247 estimate D2E/DX2 ! ! D13 D(11,1,6,5) 59.049 estimate D2E/DX2 ! ! D14 D(11,1,6,10) -179.7885 estimate D2E/DX2 ! ! D15 D(11,1,6,16) -62.6459 estimate D2E/DX2 ! ! D16 D(17,1,6,5) 176.193 estimate D2E/DX2 ! ! D17 D(17,1,6,10) -62.6445 estimate D2E/DX2 ! ! D18 D(17,1,6,16) 54.4981 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 30.0795 estimate D2E/DX2 ! ! D20 D(1,2,3,7) 151.8248 estimate D2E/DX2 ! ! D21 D(1,2,3,18) -90.7706 estimate D2E/DX2 ! ! D22 D(8,2,3,4) -91.308 estimate D2E/DX2 ! ! D23 D(8,2,3,7) 30.4373 estimate D2E/DX2 ! ! D24 D(8,2,3,18) 147.8419 estimate D2E/DX2 ! ! D25 D(9,2,3,4) 151.8957 estimate D2E/DX2 ! ! D26 D(9,2,3,7) -86.359 estimate D2E/DX2 ! ! D27 D(9,2,3,18) 31.0457 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -62.5713 estimate D2E/DX2 ! ! D29 D(2,3,4,12) 58.5236 estimate D2E/DX2 ! ! D30 D(2,3,4,13) 175.7557 estimate D2E/DX2 ! ! D31 D(7,3,4,5) 175.7267 estimate D2E/DX2 ! ! D32 D(7,3,4,12) -63.1784 estimate D2E/DX2 ! ! D33 D(7,3,4,13) 54.0537 estimate D2E/DX2 ! ! D34 D(18,3,4,5) 58.5777 estimate D2E/DX2 ! ! D35 D(18,3,4,12) 179.6726 estimate D2E/DX2 ! ! D36 D(18,3,4,13) -63.0954 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 30.2447 estimate D2E/DX2 ! ! D38 D(3,4,5,14) -91.1579 estimate D2E/DX2 ! ! D39 D(3,4,5,15) 152.0576 estimate D2E/DX2 ! ! D40 D(12,4,5,6) -90.5612 estimate D2E/DX2 ! ! D41 D(12,4,5,14) 148.0362 estimate D2E/DX2 ! ! D42 D(12,4,5,15) 31.2517 estimate D2E/DX2 ! ! D43 D(13,4,5,6) 151.9669 estimate D2E/DX2 ! ! D44 D(13,4,5,14) 30.5643 estimate D2E/DX2 ! ! D45 D(13,4,5,15) -86.2202 estimate D2E/DX2 ! ! D46 D(4,5,6,1) 29.5616 estimate D2E/DX2 ! ! D47 D(4,5,6,10) -91.2846 estimate D2E/DX2 ! ! D48 D(4,5,6,16) 151.2978 estimate D2E/DX2 ! ! D49 D(14,5,6,1) 151.3844 estimate D2E/DX2 ! ! D50 D(14,5,6,10) 30.5382 estimate D2E/DX2 ! ! D51 D(14,5,6,16) -86.8794 estimate D2E/DX2 ! ! D52 D(15,5,6,1) -91.8269 estimate D2E/DX2 ! ! D53 D(15,5,6,10) 147.3269 estimate D2E/DX2 ! ! D54 D(15,5,6,16) 29.9093 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 108 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.116284 -1.418130 0.000000 2 6 0 -1.599394 -1.418130 0.000000 3 6 0 -1.021672 -0.015480 0.000000 4 6 0 -1.934559 0.965157 0.705212 5 6 0 -3.273292 1.086086 0.001646 6 6 0 -3.677481 -0.198082 -0.698099 7 1 0 -0.017771 -0.022248 0.498586 8 1 0 -1.234751 -1.976965 0.901472 9 1 0 -1.221156 -1.968213 -0.901372 10 1 0 -3.306340 -0.180760 -1.756866 11 1 0 -3.490180 -1.438174 1.057812 12 1 0 -2.095521 0.620912 1.760821 13 1 0 -1.442875 1.971178 0.754048 14 1 0 -3.230115 1.914376 -0.753273 15 1 0 -4.055693 1.369122 0.753672 16 1 0 -4.795473 -0.267913 -0.738227 17 1 0 -3.492113 -2.346562 -0.503298 18 1 0 -0.865712 0.325831 -1.057406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516890 0.000000 3 C 2.520878 1.516967 0.000000 4 C 2.752064 2.507931 1.514046 0.000000 5 C 2.509134 3.012148 2.506640 1.517180 0.000000 6 C 1.513539 2.508845 2.752091 2.521940 1.517267 7 H 3.434801 2.167627 1.120915 2.166042 3.474733 8 H 2.159888 1.121567 2.169211 3.030566 3.787825 9 H 2.169464 1.121663 2.159961 3.419754 3.788858 10 H 2.157263 2.744326 2.886798 3.042489 2.167569 11 H 1.122126 2.166666 3.039170 2.884490 2.744889 12 H 2.880996 2.739402 2.158388 1.121929 2.167540 13 H 3.854386 3.475701 2.166290 1.120811 2.167931 14 H 3.418475 3.785798 3.028033 2.169484 1.121531 15 H 3.036327 3.790805 3.419127 2.159802 1.121519 16 H 2.165099 3.476046 3.853606 3.433483 2.167432 17 H 1.120956 2.167413 3.433705 3.854083 3.476481 18 H 3.037200 2.167440 1.122018 2.158239 2.737886 6 7 8 9 10 6 C 0.000000 7 H 3.854407 0.000000 8 H 3.419062 2.337579 0.000000 9 H 3.034504 2.682312 1.802917 0.000000 10 H 1.122067 3.990849 3.818978 2.876604 0.000000 11 H 2.157808 3.791465 2.324155 3.044308 3.088252 12 H 3.036385 2.514744 2.868514 3.815148 3.805638 13 H 3.436260 2.463723 3.956372 4.278829 3.795791 14 H 2.160014 3.954342 4.675702 4.374054 2.324350 15 H 2.169519 4.278527 4.379025 4.680980 3.044087 16 H 1.120889 4.941305 4.276472 3.961487 1.806305 17 H 2.165242 4.298518 2.684337 2.336420 2.509311 18 H 2.882643 1.805900 3.045696 2.326655 2.588927 11 12 13 14 15 11 H 0.000000 12 H 2.584401 0.000000 13 H 3.988410 1.806310 0.000000 14 H 3.819326 3.046477 2.338690 0.000000 15 H 2.879795 2.327325 2.681285 1.802710 0.000000 16 H 2.509792 3.784837 4.298875 2.685695 2.335149 17 H 1.806166 3.985299 4.941981 4.276298 3.962815 18 H 3.804431 3.088998 2.514289 2.864677 3.813717 16 17 18 16 H 0.000000 17 H 2.464695 0.000000 18 H 3.987158 3.787704 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665810 1.204450 0.365845 2 6 0 -1.506146 -0.004199 -0.000158 3 6 0 -0.658456 -1.207412 -0.367434 4 6 0 0.664844 -1.204536 0.368231 5 6 0 1.505994 0.002764 -0.001542 6 6 0 0.659647 1.208495 -0.364873 7 1 0 -1.219411 -2.148757 -0.131535 8 1 0 -2.171902 -0.260987 0.865140 9 1 0 -2.175137 0.247954 -0.864448 10 1 0 0.466706 1.211570 -1.470222 11 1 0 -0.473610 1.205289 1.471388 12 1 0 0.469173 -1.201013 1.472959 13 1 0 1.230076 -2.143332 0.132877 14 1 0 2.170394 -0.250738 -0.868802 15 1 0 2.176314 0.257523 0.860764 16 1 0 1.220797 2.147961 -0.122165 17 1 0 -1.231382 2.142033 0.125829 18 1 0 -0.462459 -1.204872 -1.472198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4810738 4.2210115 2.5786824 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 257.0535731740 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 150 RedAO= T EigKep= 2.18D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=65942971. 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) = -235.879632011 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0106 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17587 -10.17583 -10.17568 -10.17558 -10.17532 Alpha occ. eigenvalues -- -10.17528 -0.82901 -0.73322 -0.73180 -0.60554 Alpha occ. eigenvalues -- -0.59575 -0.50540 -0.48003 -0.47301 -0.42964 Alpha occ. eigenvalues -- -0.39416 -0.36985 -0.36421 -0.36281 -0.35033 Alpha occ. eigenvalues -- -0.33938 -0.29124 -0.29036 -0.28707 Alpha virt. eigenvalues -- 0.07098 0.09523 0.12526 0.14251 0.14377 Alpha virt. eigenvalues -- 0.14844 0.15552 0.17570 0.17751 0.19052 Alpha virt. eigenvalues -- 0.20904 0.22498 0.22650 0.24311 0.25412 Alpha virt. eigenvalues -- 0.29175 0.31819 0.34952 0.49901 0.52928 Alpha virt. eigenvalues -- 0.55488 0.55827 0.56365 0.58339 0.58390 Alpha virt. eigenvalues -- 0.64930 0.66433 0.66792 0.69824 0.71306 Alpha virt. eigenvalues -- 0.72547 0.76619 0.77651 0.80977 0.81033 Alpha virt. eigenvalues -- 0.82375 0.82594 0.85781 0.85914 0.88016 Alpha virt. eigenvalues -- 0.89603 0.90179 0.91746 0.91854 0.92535 Alpha virt. eigenvalues -- 0.93834 0.98654 1.12356 1.19047 1.24702 Alpha virt. eigenvalues -- 1.25532 1.33107 1.44142 1.46045 1.53187 Alpha virt. eigenvalues -- 1.60862 1.61902 1.63437 1.65272 1.75468 Alpha virt. eigenvalues -- 1.76098 1.76611 1.81419 1.85315 1.86140 Alpha virt. eigenvalues -- 1.90315 1.93702 1.93892 1.97045 1.97421 Alpha virt. eigenvalues -- 2.01396 2.03492 2.07216 2.08933 2.17045 Alpha virt. eigenvalues -- 2.17498 2.20782 2.23191 2.23372 2.27991 Alpha virt. eigenvalues -- 2.28014 2.30039 2.31036 2.33012 2.33086 Alpha virt. eigenvalues -- 2.36925 2.41549 2.42942 2.48906 2.49294 Alpha virt. eigenvalues -- 2.52540 2.55342 2.58319 2.59485 2.62539 Alpha virt. eigenvalues -- 2.63375 2.71311 2.73541 2.75422 2.76448 Alpha virt. eigenvalues -- 2.77143 2.80950 2.85734 2.85802 2.86438 Alpha virt. eigenvalues -- 2.92430 2.95228 2.99830 3.14532 3.23477 Alpha virt. eigenvalues -- 3.23587 3.23959 3.31772 3.32809 3.36536 Alpha virt. eigenvalues -- 3.43693 3.46554 3.49620 3.50026 3.54850 Alpha virt. eigenvalues -- 4.29764 4.45665 4.47975 4.59826 4.71184 Alpha virt. eigenvalues -- 4.86799 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.17587 -10.17583 -10.17568 -10.17558 -10.17532 1 1 C 1S 0.40707 0.51390 0.44123 0.52959 -0.14008 2 2S 0.02010 0.02601 0.02283 0.02666 -0.00736 3 2PX -0.00003 0.00003 0.00014 0.00004 -0.00012 4 2PY 0.00007 -0.00018 -0.00008 0.00000 0.00003 5 2PZ 0.00002 0.00004 0.00009 -0.00004 0.00003 6 3S -0.00424 -0.00818 -0.01384 -0.01179 0.00590 7 3PX 0.00073 0.00073 -0.00288 -0.00127 -0.00095 8 3PY -0.00021 0.00136 0.00201 0.00025 -0.00201 9 3PZ 0.00003 -0.00018 0.00133 0.00102 -0.00051 10 4XX -0.00388 -0.00469 -0.00375 -0.00458 0.00109 11 4YY -0.00375 -0.00452 -0.00375 -0.00465 0.00102 12 4ZZ -0.00378 -0.00447 -0.00371 -0.00454 0.00111 13 4XY -0.00011 -0.00011 -0.00012 -0.00005 -0.00008 14 4XZ 0.00009 0.00012 0.00000 -0.00002 -0.00007 15 4YZ -0.00002 -0.00005 -0.00009 -0.00005 -0.00006 16 2 C 1S 0.19820 0.02269 0.34857 0.00878 0.62757 17 2S 0.00955 0.00110 0.01714 0.00043 0.03203 18 2PX -0.00009 0.00000 0.00017 0.00001 0.00007 19 2PY 0.00001 -0.00013 0.00000 -0.00005 0.00000 20 2PZ 0.00000 0.00006 0.00000 -0.00005 0.00000 21 3S 0.00074 0.00009 0.00148 0.00001 -0.01597 22 3PX 0.00080 0.00009 0.00224 0.00005 -0.00265 23 3PY -0.00019 0.00245 -0.00008 0.00133 -0.00001 24 3PZ -0.00001 0.00015 -0.00003 0.00050 0.00000 25 4XX -0.00197 -0.00022 -0.00319 -0.00008 -0.00545 26 4YY -0.00213 -0.00024 -0.00343 -0.00009 -0.00538 27 4ZZ -0.00197 -0.00022 -0.00309 -0.00008 -0.00524 28 4XY 0.00000 -0.00007 0.00001 -0.00020 0.00000 29 4XZ 0.00001 -0.00005 0.00000 -0.00001 0.00000 30 4YZ -0.00010 -0.00001 -0.00013 0.00000 -0.00005 31 3 C 1S 0.47554 -0.42207 0.48696 -0.51429 -0.14158 32 2S 0.02357 -0.02143 0.02513 -0.02585 -0.00744 33 2PX -0.00003 -0.00003 0.00014 -0.00003 -0.00012 34 2PY -0.00004 -0.00019 0.00009 0.00001 -0.00003 35 2PZ -0.00003 0.00003 -0.00009 -0.00005 -0.00003 36 3S -0.00529 0.00681 -0.01473 0.01115 0.00596 37 3PX 0.00088 -0.00072 -0.00289 0.00109 -0.00094 38 3PY -0.00002 0.00131 -0.00209 0.00014 0.00202 39 3PZ 0.00002 -0.00023 -0.00138 0.00095 0.00052 40 4XX -0.00451 0.00384 -0.00415 0.00446 0.00110 41 4YY -0.00435 0.00369 -0.00415 0.00452 0.00104 42 4ZZ -0.00438 0.00363 -0.00410 0.00442 0.00112 43 4XY 0.00013 -0.00009 0.00012 -0.00005 0.00008 44 4XZ -0.00011 0.00010 0.00000 -0.00002 0.00007 45 4YZ -0.00003 0.00005 -0.00010 0.00004 -0.00006 46 4 C 1S 0.54797 -0.48624 -0.41398 0.45463 -0.15793 47 2S 0.02730 -0.02467 -0.02150 0.02283 -0.00829 48 2PX 0.00001 0.00004 0.00014 -0.00003 0.00011 49 2PY -0.00003 -0.00019 -0.00009 -0.00002 -0.00004 50 2PZ 0.00004 -0.00003 -0.00008 -0.00005 0.00003 51 3S -0.00754 0.00839 0.01386 -0.01022 0.00691 52 3PX -0.00048 0.00050 -0.00299 0.00117 0.00096 53 3PY -0.00032 0.00139 0.00207 0.00000 0.00223 54 3PZ 0.00020 0.00008 -0.00139 0.00097 -0.00063 55 4XX -0.00512 0.00439 0.00346 -0.00392 0.00122 56 4YY -0.00496 0.00425 0.00348 -0.00399 0.00115 57 4ZZ -0.00498 0.00418 0.00344 -0.00389 0.00125 58 4XY -0.00014 0.00009 0.00010 -0.00003 -0.00009 59 4XZ -0.00011 0.00010 -0.00002 0.00003 0.00007 60 4YZ 0.00004 -0.00005 -0.00009 0.00004 0.00006 61 5 C 1S 0.22566 0.01635 -0.31034 -0.01603 0.70820 62 2S 0.01088 0.00079 -0.01526 -0.00079 0.03609 63 2PX 0.00007 0.00001 0.00018 0.00000 -0.00007 64 2PY 0.00001 -0.00013 0.00000 0.00003 0.00000 65 2PZ 0.00000 -0.00005 0.00000 -0.00006 0.00000 66 3S 0.00126 -0.00002 -0.00168 0.00005 -0.01782 67 3PX -0.00111 -0.00003 0.00218 0.00007 0.00286 68 3PY -0.00023 0.00257 -0.00001 -0.00106 0.00000 69 3PZ 0.00003 -0.00020 -0.00003 0.00048 0.00000 70 4XX -0.00223 -0.00016 0.00283 0.00015 -0.00616 71 4YY -0.00241 -0.00017 0.00305 0.00015 -0.00609 72 4ZZ -0.00221 -0.00016 0.00273 0.00014 -0.00594 73 4XY -0.00001 0.00009 0.00000 -0.00020 0.00000 74 4XZ 0.00001 -0.00006 0.00000 0.00001 0.00000 75 4YZ 0.00011 0.00001 -0.00012 0.00000 0.00005 76 6 C 1S 0.45088 0.55386 -0.40686 -0.48406 -0.16323 77 2S 0.02239 0.02800 -0.02115 -0.02434 -0.00855 78 2PX 0.00002 -0.00003 0.00014 0.00004 0.00011 79 2PY 0.00006 -0.00018 0.00009 -0.00002 0.00004 80 2PZ -0.00003 -0.00003 0.00009 -0.00005 -0.00003 81 3S -0.00587 -0.00891 0.01358 0.01100 0.00703 82 3PX -0.00040 -0.00069 -0.00290 -0.00133 0.00097 83 3PY 0.00009 0.00130 -0.00211 -0.00011 -0.00223 84 3PZ -0.00020 0.00012 0.00132 0.00104 0.00063 85 4XX -0.00424 -0.00504 0.00341 0.00417 0.00126 86 4YY -0.00411 -0.00488 0.00342 0.00425 0.00120 87 4ZZ -0.00415 -0.00481 0.00338 0.00415 0.00129 88 4XY 0.00012 0.00011 -0.00010 -0.00004 0.00009 89 4XZ 0.00009 0.00012 0.00001 0.00003 -0.00007 90 4YZ 0.00003 0.00006 -0.00009 -0.00004 0.00006 91 7 H 1S -0.00011 0.00010 0.00000 -0.00005 -0.00006 92 2S 0.00132 -0.00057 0.00070 -0.00136 -0.00011 93 3PX -0.00005 0.00008 -0.00009 0.00006 0.00005 94 3PY -0.00006 0.00012 -0.00011 0.00012 0.00004 95 3PZ 0.00006 -0.00006 0.00012 -0.00005 -0.00003 96 8 H 1S -0.00016 0.00003 -0.00028 0.00002 0.00011 97 2S 0.00041 0.00039 0.00091 -0.00024 0.00150 98 3PX 0.00000 0.00004 -0.00005 -0.00004 -0.00002 99 3PY 0.00000 -0.00001 -0.00005 0.00003 -0.00006 100 3PZ 0.00002 0.00001 0.00007 0.00000 0.00019 101 9 H 1S -0.00015 -0.00007 -0.00028 -0.00004 0.00011 102 2S 0.00048 -0.00029 0.00091 0.00029 0.00150 103 3PX 0.00001 -0.00004 -0.00006 0.00003 -0.00002 104 3PY 0.00000 -0.00001 0.00005 0.00004 0.00006 105 3PZ -0.00002 0.00000 -0.00007 0.00000 -0.00019 106 10 H 1S -0.00012 -0.00004 -0.00035 -0.00002 -0.00020 107 2S 0.00096 0.00175 -0.00124 -0.00110 -0.00027 108 3PX -0.00004 -0.00007 0.00008 0.00001 0.00007 109 3PY -0.00001 -0.00011 0.00013 0.00001 0.00000 110 3PZ -0.00008 -0.00010 0.00009 0.00015 0.00007 111 11 H 1S -0.00016 -0.00003 0.00033 0.00002 -0.00018 112 2S 0.00082 0.00167 0.00129 0.00126 -0.00020 113 3PX 0.00003 0.00008 0.00008 0.00002 -0.00007 114 3PY 0.00001 -0.00011 -0.00013 -0.00002 0.00000 115 3PZ 0.00007 0.00009 0.00009 0.00016 -0.00006 116 12 H 1S -0.00012 0.00001 -0.00035 0.00000 -0.00020 117 2S 0.00127 -0.00161 -0.00124 0.00102 -0.00025 118 3PX -0.00006 0.00007 0.00007 -0.00001 0.00007 119 3PY 0.00003 -0.00011 -0.00013 0.00001 0.00000 120 3PZ 0.00010 -0.00009 -0.00009 0.00015 -0.00007 121 13 H 1S -0.00011 0.00009 -0.00001 0.00006 -0.00008 122 2S 0.00144 -0.00072 -0.00051 0.00126 -0.00018 123 3PX 0.00007 -0.00008 -0.00008 0.00005 -0.00005 124 3PY -0.00008 0.00013 0.00010 -0.00010 0.00004 125 3PZ -0.00008 0.00007 0.00011 -0.00004 0.00004 126 14 H 1S -0.00019 0.00004 0.00026 -0.00001 0.00011 127 2S 0.00049 0.00035 -0.00084 0.00026 0.00172 128 3PX 0.00000 -0.00004 -0.00005 -0.00004 0.00003 129 3PY 0.00000 0.00000 0.00005 -0.00004 -0.00007 130 3PZ -0.00002 -0.00001 0.00006 0.00001 -0.00021 131 15 H 1S -0.00018 -0.00006 0.00026 0.00003 0.00011 132 2S 0.00054 -0.00028 -0.00080 -0.00034 0.00171 133 3PX 0.00000 0.00004 -0.00006 0.00004 0.00003 134 3PY 0.00000 0.00000 -0.00005 -0.00004 0.00007 135 3PZ 0.00002 0.00000 -0.00006 0.00000 0.00021 136 16 H 1S -0.00009 -0.00011 -0.00001 -0.00006 -0.00008 137 2S 0.00128 0.00094 -0.00047 -0.00130 -0.00020 138 3PX 0.00005 0.00009 -0.00008 -0.00005 -0.00005 139 3PY 0.00005 0.00014 -0.00010 -0.00011 -0.00004 140 3PZ 0.00007 0.00007 -0.00011 -0.00005 -0.00004 141 17 H 1S -0.00009 -0.00012 0.00000 0.00005 -0.00006 142 2S 0.00123 0.00081 0.00060 0.00136 -0.00011 143 3PX -0.00004 -0.00009 -0.00008 -0.00006 0.00005 144 3PY 0.00004 0.00013 0.00010 0.00012 -0.00004 145 3PZ -0.00005 -0.00007 -0.00011 -0.00005 0.00003 146 18 H 1S -0.00017 0.00002 0.00033 0.00000 -0.00018 147 2S 0.00106 -0.00145 0.00142 -0.00121 -0.00020 148 3PX 0.00005 -0.00007 0.00008 -0.00001 -0.00007 149 3PY 0.00001 -0.00010 0.00013 -0.00002 0.00000 150 3PZ -0.00008 0.00007 -0.00011 0.00016 0.00006 6 7 8 9 10 O O O O O Eigenvalues -- -10.17528 -0.82901 -0.73322 -0.73180 -0.60554 1 1 C 1S -0.24854 -0.08899 0.06242 -0.10624 -0.08995 2 2S -0.01288 0.16695 -0.11963 0.20410 0.17954 3 2PX 0.00006 0.01905 0.06787 0.04145 -0.07351 4 2PY 0.00007 -0.03788 0.04203 0.01635 0.00443 5 2PZ -0.00002 -0.02405 0.00357 -0.02281 0.05784 6 3S 0.01135 0.12218 -0.10288 0.17254 0.18162 7 3PX 0.00021 0.00372 0.01064 0.00752 -0.01636 8 3PY -0.00226 -0.00859 0.00866 0.00151 -0.00427 9 3PZ -0.00118 -0.00351 0.00116 -0.00429 0.01709 10 4XX 0.00190 0.00017 0.00541 0.00069 -0.00823 11 4YY 0.00189 -0.00145 -0.00284 -0.00772 -0.00212 12 4ZZ 0.00201 -0.00509 0.00410 -0.00426 -0.00392 13 4XY -0.00003 0.00211 -0.00595 0.00024 -0.00047 14 4XZ -0.00002 -0.00242 -0.00375 -0.00415 0.00554 15 4YZ 0.00000 0.00219 -0.00225 -0.00039 -0.00133 16 2 C 1S 0.65653 -0.08691 0.12469 0.00229 0.00026 17 2S 0.03315 0.16386 -0.24016 -0.00440 -0.00052 18 2PX -0.00005 0.04879 -0.01672 -0.00056 -0.00023 19 2PY 0.00000 0.00015 -0.00167 0.08862 0.12535 20 2PZ 0.00000 0.00000 -0.00033 0.01803 0.06789 21 3S -0.01666 0.11471 -0.19955 -0.00366 -0.00046 22 3PX -0.00227 0.00808 -0.00362 -0.00010 -0.00002 23 3PY 0.00000 0.00002 -0.00029 0.01494 0.03292 24 3PZ 0.00000 0.00004 -0.00007 0.00274 0.02114 25 4XX -0.00571 -0.00062 0.00556 0.00005 -0.00004 26 4YY -0.00578 0.00105 0.00094 0.00008 0.00007 27 4ZZ -0.00568 -0.00645 0.00646 0.00012 0.00000 28 4XY 0.00000 0.00000 -0.00016 0.00987 0.00884 29 4XZ 0.00000 -0.00001 -0.00003 0.00227 0.00383 30 4YZ -0.00002 0.00262 -0.00237 -0.00004 0.00000 31 3 C 1S -0.24574 -0.08897 0.05854 0.10832 0.08989 32 2S -0.01274 0.16691 -0.11216 -0.20809 -0.17942 33 2PX 0.00006 0.01878 0.06954 -0.03888 0.07383 34 2PY -0.00007 0.03798 -0.04215 0.01451 0.00450 35 2PZ 0.00002 0.02416 -0.00277 -0.02302 0.05813 36 3S 0.01125 0.12217 -0.09661 -0.17601 -0.18161 37 3PX 0.00016 0.00367 0.01094 -0.00713 0.01647 38 3PY 0.00225 0.00863 -0.00864 0.00110 -0.00430 39 3PZ 0.00118 0.00351 -0.00103 -0.00434 0.01711 40 4XX 0.00188 0.00018 0.00536 -0.00048 0.00821 41 4YY 0.00186 -0.00147 -0.00305 0.00761 0.00208 42 4ZZ 0.00199 -0.00507 0.00395 0.00438 0.00396 43 4XY 0.00003 -0.00210 0.00599 0.00040 -0.00042 44 4XZ 0.00002 0.00242 0.00392 -0.00402 0.00558 45 4YZ 0.00000 0.00222 -0.00225 0.00027 0.00134 46 4 C 1S 0.21593 -0.08892 -0.06244 0.10617 -0.09012 47 2S 0.01121 0.16680 0.11965 -0.20397 0.17987 48 2PX 0.00007 -0.01902 0.06777 0.04125 0.07336 49 2PY 0.00006 0.03786 0.04192 0.01614 -0.00447 50 2PZ 0.00002 -0.02421 -0.00369 0.02295 0.05804 51 3S -0.01032 0.12213 0.10295 -0.17244 0.18206 52 3PX 0.00031 -0.00371 0.01063 0.00751 0.01631 53 3PY -0.00200 0.00862 0.00865 0.00145 0.00431 54 3PZ 0.00110 -0.00353 -0.00121 0.00431 0.01709 55 4XX -0.00163 0.00016 -0.00539 -0.00066 -0.00822 56 4YY -0.00162 -0.00146 0.00282 0.00771 -0.00211 57 4ZZ -0.00174 -0.00506 -0.00410 0.00423 -0.00396 58 4XY 0.00002 0.00210 0.00595 -0.00023 -0.00048 59 4XZ -0.00001 0.00243 -0.00377 -0.00416 -0.00557 60 4YZ 0.00001 -0.00221 -0.00227 -0.00037 0.00133 61 5 C 1S -0.58048 -0.08683 -0.12471 -0.00214 0.00027 62 2S -0.02926 0.16369 0.24019 0.00412 -0.00053 63 2PX -0.00006 -0.04872 -0.01668 -0.00044 0.00011 64 2PY 0.00000 -0.00009 -0.00152 0.08863 -0.12526 65 2PZ 0.00000 0.00013 0.00043 -0.01800 0.06781 66 3S 0.01460 0.11461 0.19958 0.00342 -0.00060 67 3PX -0.00192 -0.00809 -0.00362 -0.00008 0.00009 68 3PY 0.00001 0.00000 -0.00024 0.01495 -0.03290 69 3PZ 0.00001 -0.00003 0.00005 -0.00274 0.02111 70 4XX 0.00505 -0.00063 -0.00557 -0.00006 -0.00001 71 4YY 0.00513 0.00105 -0.00093 -0.00003 0.00003 72 4ZZ 0.00505 -0.00644 -0.00646 -0.00012 0.00003 73 4XY 0.00000 -0.00001 0.00016 -0.00987 0.00883 74 4XZ 0.00000 -0.00002 -0.00005 0.00227 -0.00382 75 4YZ -0.00001 -0.00262 -0.00237 -0.00001 -0.00006 76 6 C 1S 0.22313 -0.08893 -0.05867 -0.10842 0.08969 77 2S 0.01157 0.16684 0.11244 0.20830 -0.17903 78 2PX 0.00007 -0.01893 0.06944 -0.03909 -0.07386 79 2PY -0.00006 -0.03795 -0.04218 0.01461 -0.00455 80 2PZ -0.00002 0.02398 0.00270 0.02289 0.05783 81 3S -0.01049 0.12205 0.09680 0.17618 -0.18109 82 3PX 0.00032 -0.00368 0.01093 -0.00715 -0.01650 83 3PY 0.00201 -0.00858 -0.00864 0.00115 0.00424 84 3PZ -0.00112 0.00349 0.00101 0.00432 0.01708 85 4XX -0.00169 0.00020 -0.00538 0.00051 0.00822 86 4YY -0.00169 -0.00146 0.00306 -0.00762 0.00208 87 4ZZ -0.00180 -0.00509 -0.00396 -0.00440 0.00392 88 4XY -0.00003 -0.00209 -0.00599 -0.00040 -0.00039 89 4XZ 0.00001 -0.00242 0.00389 -0.00401 -0.00556 90 4YZ 0.00001 -0.00220 -0.00222 0.00028 -0.00135 91 7 H 1S -0.00013 0.03832 -0.03667 -0.06718 -0.07991 92 2S -0.00075 0.00749 -0.01158 -0.02063 -0.03943 93 3PX 0.00003 0.00233 -0.00107 -0.00379 -0.00217 94 3PY 0.00006 0.00393 -0.00361 -0.00551 -0.00573 95 3PZ -0.00007 -0.00071 0.00068 0.00107 0.00223 96 8 H 1S 0.00011 0.03950 -0.07472 -0.00367 0.01030 97 2S 0.00169 0.00729 -0.02189 -0.00187 0.00512 98 3PX -0.00006 0.00315 -0.00463 -0.00033 0.00068 99 3PY -0.00003 0.00097 -0.00176 0.00102 0.00217 100 3PZ 0.00015 -0.00342 0.00571 0.00045 0.00057 101 9 H 1S 0.00011 0.03947 -0.07478 0.00091 -0.01075 102 2S 0.00168 0.00731 -0.02195 0.00105 -0.00530 103 3PX -0.00006 0.00316 -0.00466 0.00015 -0.00071 104 3PY 0.00003 -0.00095 0.00169 0.00108 0.00218 105 3PZ -0.00015 0.00342 -0.00571 0.00024 0.00054 106 10 H 1S 0.00023 0.04390 0.03042 0.06169 -0.08785 107 2S 0.00064 0.00768 0.00731 0.01620 -0.04197 108 3PX -0.00002 0.00049 0.00171 0.00067 -0.00215 109 3PY -0.00003 -0.00055 -0.00034 0.00043 0.00030 110 3PZ -0.00007 0.00494 0.00313 0.00636 -0.00628 111 11 H 1S -0.00025 0.04394 -0.03257 0.06049 0.08809 112 2S -0.00069 0.00769 -0.00787 0.01590 0.04208 113 3PX -0.00003 -0.00048 0.00173 -0.00061 -0.00215 114 3PY 0.00003 -0.00054 0.00033 0.00046 -0.00029 115 3PZ -0.00008 -0.00494 0.00335 -0.00624 -0.00630 116 12 H 1S 0.00023 0.04395 0.03253 -0.06044 0.08825 117 2S 0.00063 0.00767 0.00784 -0.01587 0.04215 118 3PX -0.00002 0.00049 0.00174 -0.00063 0.00217 119 3PY 0.00003 0.00052 0.00031 0.00048 0.00025 120 3PZ 0.00006 -0.00494 -0.00334 0.00623 -0.00631 121 13 H 1S 0.00013 0.03831 0.03908 -0.06584 0.08013 122 2S 0.00070 0.00749 0.01231 -0.02019 0.03954 123 3PX 0.00002 -0.00235 -0.00122 0.00378 -0.00221 124 3PY -0.00005 0.00392 0.00380 -0.00536 0.00573 125 3PZ -0.00007 0.00071 0.00072 -0.00105 0.00222 126 14 H 1S -0.00009 0.03947 0.07480 -0.00100 -0.01080 127 2S -0.00150 0.00728 0.02193 -0.00109 -0.00536 128 3PX -0.00006 -0.00314 -0.00463 0.00016 0.00071 129 3PY 0.00003 0.00096 0.00170 0.00108 -0.00218 130 3PZ 0.00013 0.00343 0.00573 -0.00025 0.00054 131 15 H 1S -0.00009 0.03944 0.07476 0.00357 0.01025 132 2S -0.00150 0.00730 0.02192 0.00184 0.00507 133 3PX -0.00006 -0.00316 -0.00467 -0.00032 -0.00068 134 3PY -0.00003 -0.00096 -0.00174 0.00102 -0.00217 135 3PZ -0.00013 -0.00341 -0.00569 -0.00045 0.00058 136 16 H 1S 0.00013 0.03834 0.03677 0.06728 -0.07968 137 2S 0.00072 0.00748 0.01162 0.02064 -0.03932 138 3PX 0.00002 -0.00233 -0.00108 -0.00380 0.00216 139 3PY 0.00005 -0.00393 -0.00361 -0.00551 0.00570 140 3PZ 0.00007 -0.00074 -0.00070 -0.00112 0.00226 141 17 H 1S -0.00013 0.03835 -0.03907 0.06590 0.07992 142 2S -0.00076 0.00749 -0.01232 0.02020 0.03944 143 3PX 0.00003 0.00235 -0.00122 0.00378 0.00221 144 3PY -0.00006 -0.00392 0.00380 -0.00536 -0.00571 145 3PZ 0.00007 0.00073 -0.00073 0.00107 0.00224 146 18 H 1S -0.00025 0.04397 -0.03029 -0.06158 -0.08805 147 2S -0.00068 0.00767 -0.00725 -0.01615 -0.04206 148 3PX -0.00003 -0.00050 0.00172 0.00069 0.00218 149 3PY -0.00003 0.00052 -0.00032 0.00046 -0.00026 150 3PZ 0.00007 0.00494 -0.00311 -0.00635 -0.00629 11 12 13 14 15 O O O O O Eigenvalues -- -0.59575 -0.50540 -0.48003 -0.47301 -0.42964 1 1 C 1S 0.05106 -0.06667 0.01165 -0.00445 -0.00349 2 2S -0.10275 0.13874 -0.02619 0.01082 0.00586 3 2PX -0.09811 -0.01026 0.09464 -0.08055 -0.07877 4 2PY -0.08398 0.06143 -0.03235 0.18156 -0.06907 5 2PZ 0.00683 0.11025 0.15246 0.02617 0.12869 6 3S -0.10148 0.15002 -0.02019 0.00529 0.01756 7 3PX -0.02815 -0.00565 0.04366 -0.03704 -0.03391 8 3PY -0.02398 0.02660 -0.02126 0.08058 -0.02761 9 3PZ -0.00020 0.04311 0.05793 0.00346 0.05894 10 4XX 0.00150 -0.00801 0.00247 0.00262 -0.00437 11 4YY 0.00716 -0.00313 -0.00192 -0.00091 0.00109 12 4ZZ -0.00035 0.00021 0.00192 0.00077 0.00324 13 4XY 0.00575 -0.00665 0.00175 0.00126 0.00309 14 4XZ 0.00514 0.00499 -0.00004 0.00270 -0.00138 15 4YZ 0.00305 -0.00138 -0.00304 -0.00634 -0.00263 16 2 C 1S -0.10698 0.05978 0.00047 -0.00123 0.00001 17 2S 0.21591 -0.12324 -0.00098 0.00009 -0.00005 18 2PX -0.07480 0.08742 0.00134 -0.18214 -0.00017 19 2PY 0.00027 0.00166 -0.13173 -0.00074 0.00838 20 2PZ 0.00024 -0.00089 0.13762 -0.00006 0.25283 21 3S 0.21142 -0.13346 -0.00098 0.01360 0.00002 22 3PX -0.02495 0.03015 0.00056 -0.06570 0.00000 23 3PY 0.00008 0.00058 -0.05085 -0.00025 -0.00267 24 3PZ 0.00007 -0.00042 0.06108 -0.00005 0.10698 25 4XX -0.00619 0.00152 0.00001 -0.00754 -0.00004 26 4YY -0.00927 0.01025 0.00006 0.00382 0.00003 27 4ZZ -0.00069 -0.00008 0.00002 0.00600 0.00002 28 4XY 0.00004 0.00001 -0.00234 -0.00005 0.00422 29 4XZ 0.00002 -0.00002 -0.00212 0.00002 -0.00585 30 4YZ -0.00209 0.00772 0.00008 -0.00199 -0.00004 31 3 C 1S 0.05165 -0.06629 -0.01268 -0.00451 0.00359 32 2S -0.10394 0.13790 0.02839 0.01095 -0.00603 33 2PX -0.09787 -0.00766 -0.09478 -0.07992 0.07917 34 2PY 0.08338 -0.06101 -0.03358 -0.18213 -0.06923 35 2PZ -0.00662 -0.11261 0.14952 -0.02622 0.12930 36 3S -0.10266 0.14932 0.02243 0.00540 -0.01792 37 3PX -0.02809 -0.00446 -0.04374 -0.03678 0.03408 38 3PY 0.02381 -0.02625 -0.02193 -0.08087 -0.02772 39 3PZ 0.00029 -0.04395 0.05661 -0.00344 0.05919 40 4XX 0.00163 -0.00798 -0.00264 0.00264 0.00433 41 4YY 0.00710 -0.00310 0.00188 -0.00089 -0.00107 42 4ZZ -0.00035 0.00020 -0.00188 0.00072 -0.00320 43 4XY -0.00579 0.00661 0.00183 -0.00122 0.00313 44 4XZ -0.00515 -0.00499 -0.00015 -0.00265 -0.00132 45 4YZ 0.00302 -0.00146 0.00308 -0.00635 0.00261 46 4 C 1S 0.05123 0.06633 0.01269 -0.00443 0.00353 47 2S -0.10312 -0.13800 -0.02842 0.01077 -0.00592 48 2PX 0.09788 -0.00833 -0.09482 0.08069 -0.07912 49 2PY 0.08377 0.06109 0.03372 -0.18155 -0.06977 50 2PZ 0.00670 -0.11294 0.14957 0.02616 -0.12870 51 3S -0.10180 -0.14940 -0.02241 0.00532 -0.01776 52 3PX 0.02810 -0.00475 -0.04380 0.03709 -0.03407 53 3PY 0.02394 0.02632 0.02199 -0.08056 -0.02799 54 3PZ -0.00026 -0.04405 0.05661 0.00339 -0.05893 55 4XX 0.00154 0.00792 0.00263 0.00264 0.00435 56 4YY 0.00714 0.00314 -0.00186 -0.00086 -0.00112 57 4ZZ -0.00036 -0.00020 0.00187 0.00070 -0.00318 58 4XY 0.00576 0.00663 0.00185 0.00125 -0.00311 59 4XZ -0.00517 0.00499 0.00013 -0.00266 -0.00131 60 4YZ -0.00306 -0.00147 0.00308 0.00634 -0.00262 61 5 C 1S -0.10706 -0.05971 -0.00047 -0.00129 0.00003 62 2S 0.21607 0.12309 0.00101 0.00024 -0.00008 63 2PX 0.07491 0.08706 0.00069 0.18214 -0.00028 64 2PY 0.00002 -0.00135 0.13163 0.00035 0.00843 65 2PZ -0.00007 -0.00151 0.13757 0.00021 -0.25280 66 3S 0.21158 0.13329 0.00091 0.01362 0.00002 67 3PX 0.02497 0.03001 0.00037 0.06577 -0.00012 68 3PY 0.00003 -0.00049 0.05084 0.00015 -0.00263 69 3PZ -0.00004 -0.00069 0.06105 0.00015 -0.10694 70 4XX -0.00619 -0.00150 0.00004 -0.00753 -0.00005 71 4YY -0.00928 -0.01025 -0.00009 0.00380 0.00000 72 4ZZ -0.00069 0.00007 -0.00004 0.00600 0.00006 73 4XY 0.00002 0.00007 -0.00234 -0.00001 -0.00421 74 4XZ 0.00001 -0.00001 0.00212 0.00006 -0.00585 75 4YZ 0.00209 0.00771 0.00009 0.00200 0.00001 76 6 C 1S 0.05152 0.06663 -0.01162 -0.00437 -0.00360 77 2S -0.10370 -0.13865 0.02613 0.01064 0.00607 78 2PX 0.09814 -0.01000 0.09473 0.07974 0.07878 79 2PY -0.08356 -0.06190 0.03220 0.18184 -0.06837 80 2PZ -0.00675 0.10999 0.15239 -0.02540 -0.12949 81 3S -0.10239 -0.14990 0.02016 0.00522 0.01788 82 3PX 0.02815 -0.00554 0.04362 0.03663 0.03390 83 3PY -0.02388 -0.02677 0.02118 0.08063 -0.02728 84 3PZ 0.00025 0.04298 0.05790 -0.00312 -0.05930 85 4XX 0.00159 0.00805 -0.00249 0.00264 -0.00436 86 4YY 0.00714 0.00309 0.00196 -0.00093 0.00105 87 4ZZ -0.00035 -0.00022 -0.00193 0.00079 0.00327 88 4XY -0.00580 -0.00660 0.00172 -0.00125 -0.00312 89 4XZ 0.00511 -0.00502 0.00005 0.00267 -0.00138 90 4YZ -0.00300 -0.00138 -0.00302 0.00635 0.00260 91 7 H 1S -0.04909 0.07434 0.06975 0.10747 0.02507 92 2S -0.02348 0.04118 0.04583 0.07539 0.02245 93 3PX -0.00376 0.00248 0.00056 0.00218 0.00176 94 3PY -0.00207 0.00350 0.00352 0.00298 0.00010 95 3PZ 0.00063 -0.00311 0.00198 -0.00138 0.00215 96 8 H 1S 0.10076 -0.07955 0.07397 0.06133 0.11588 97 2S 0.04630 -0.04938 0.05395 0.04789 0.09605 98 3PX 0.00393 -0.00211 0.00341 -0.00052 0.00451 99 3PY 0.00204 -0.00088 -0.00148 0.00066 0.00195 100 3PZ -0.00633 0.00457 -0.00104 -0.00287 -0.00051 101 9 H 1S 0.10073 -0.07855 -0.07529 0.06147 -0.11566 102 2S 0.04629 -0.04871 -0.05484 0.04797 -0.09584 103 3PX 0.00395 -0.00208 -0.00343 -0.00051 -0.00452 104 3PY -0.00200 0.00090 -0.00149 -0.00067 0.00192 105 3PZ 0.00633 -0.00454 -0.00111 0.00288 -0.00049 106 10 H 1S -0.04313 -0.11258 -0.08334 0.01210 0.06809 107 2S -0.01800 -0.06735 -0.06750 0.01495 0.04742 108 3PX 0.00064 -0.00106 0.00133 0.00137 0.00344 109 3PY -0.00117 -0.00101 0.00150 0.00295 -0.00172 110 3PZ -0.00367 -0.00632 -0.00254 0.00037 0.00165 111 11 H 1S -0.04263 0.11263 0.08337 0.01234 0.06765 112 2S -0.01778 0.06734 0.06752 0.01513 0.04709 113 3PX -0.00065 -0.00106 0.00133 -0.00138 -0.00344 114 3PY -0.00118 0.00103 -0.00149 0.00295 -0.00173 115 3PZ 0.00363 -0.00632 -0.00254 -0.00037 -0.00164 116 12 H 1S -0.04281 -0.11383 0.08113 0.01175 -0.06754 117 2S -0.01784 -0.06829 0.06614 0.01476 -0.04692 118 3PX 0.00062 -0.00106 -0.00134 0.00139 -0.00346 119 3PY 0.00119 0.00104 0.00150 -0.00295 -0.00172 120 3PZ 0.00364 0.00635 -0.00243 -0.00034 0.00165 121 13 H 1S -0.04870 -0.07455 -0.06997 0.10732 0.02502 122 2S -0.02329 -0.04129 -0.04597 0.07530 0.02237 123 3PX 0.00376 0.00249 0.00058 -0.00219 -0.00177 124 3PY -0.00202 -0.00350 -0.00352 0.00296 0.00009 125 3PZ -0.00062 -0.00312 0.00198 0.00137 -0.00214 126 14 H 1S 0.10078 0.07954 -0.07407 0.06107 0.11597 127 2S 0.04630 0.04937 -0.05406 0.04769 0.09612 128 3PX -0.00392 -0.00211 0.00340 0.00054 -0.00451 129 3PY 0.00201 0.00086 0.00149 0.00066 0.00193 130 3PZ 0.00635 0.00457 -0.00105 0.00287 0.00052 131 15 H 1S 0.10090 0.07822 0.07510 0.06185 -0.11556 132 2S 0.04638 0.04849 0.05468 0.04824 -0.09579 133 3PX -0.00397 -0.00208 -0.00344 0.00049 0.00452 134 3PY -0.00202 -0.00091 0.00148 -0.00067 0.00193 135 3PZ -0.00632 -0.00453 -0.00109 -0.00288 0.00047 136 16 H 1S -0.04896 -0.07551 0.06897 0.10705 -0.02517 137 2S -0.02341 -0.04185 0.04550 0.07515 -0.02254 138 3PX 0.00377 0.00248 -0.00053 -0.00217 0.00175 139 3PY 0.00205 0.00355 -0.00349 -0.00295 0.00012 140 3PZ 0.00065 0.00311 0.00202 -0.00140 -0.00215 141 17 H 1S -0.04853 0.07549 -0.06900 0.10715 -0.02507 142 2S -0.02321 0.04182 -0.04549 0.07518 -0.02244 143 3PX -0.00376 0.00250 -0.00056 0.00219 -0.00176 144 3PY 0.00201 -0.00355 0.00348 -0.00295 0.00011 145 3PZ -0.00063 0.00310 0.00203 0.00139 0.00213 146 18 H 1S -0.04319 0.11371 -0.08110 0.01200 -0.06787 147 2S -0.01801 0.06821 -0.06612 0.01491 -0.04715 148 3PX -0.00062 -0.00104 -0.00133 -0.00137 0.00346 149 3PY 0.00118 -0.00103 -0.00150 -0.00296 -0.00171 150 3PZ -0.00367 0.00634 -0.00243 0.00036 -0.00165 16 17 18 19 20 O O O O O Eigenvalues -- -0.39416 -0.36985 -0.36421 -0.36281 -0.35033 1 1 C 1S -0.01848 -0.01412 -0.01051 -0.01675 0.00562 2 2S 0.03778 0.02891 0.02783 0.03688 -0.01322 3 2PX -0.10585 0.25938 0.00623 -0.00131 -0.06349 4 2PY 0.05124 -0.03343 -0.18979 -0.22205 -0.03255 5 2PZ -0.17218 -0.00785 -0.00489 -0.04753 0.23053 6 3S 0.06413 0.06351 0.01355 0.06689 -0.02104 7 3PX -0.04337 0.10033 0.01202 -0.01956 -0.03302 8 3PY 0.01560 -0.01717 -0.05733 -0.10326 -0.01587 9 3PZ -0.08735 -0.00457 -0.00157 -0.03247 0.10415 10 4XX -0.00626 -0.00039 -0.00637 0.00435 -0.00874 11 4YY 0.00694 -0.00831 0.00387 -0.00692 -0.00370 12 4ZZ -0.00501 0.00576 0.00054 -0.00103 0.01561 13 4XY -0.00607 0.00070 0.01139 0.00343 0.00023 14 4XZ -0.00252 -0.00922 -0.00004 0.00080 0.00320 15 4YZ -0.00053 0.00035 0.00392 0.00671 -0.00056 16 2 C 1S 0.01790 -0.00029 -0.02701 0.00074 0.01344 17 2S -0.03450 0.00061 0.05585 -0.00150 -0.02880 18 2PX 0.13158 0.00225 0.27930 -0.00700 -0.00713 19 2PY -0.00028 -0.17703 0.00783 0.23212 -0.00212 20 2PZ -0.00030 0.02218 -0.00070 -0.02186 -0.00057 21 3S -0.06971 0.00126 0.12484 -0.00338 -0.05023 22 3PX 0.05340 0.00111 0.14293 -0.00348 0.01186 23 3PY -0.00020 -0.10465 0.00321 0.07856 -0.00077 24 3PZ -0.00008 -0.00313 -0.00049 -0.02223 -0.00023 25 4XX -0.00195 0.00002 0.00148 -0.00011 -0.00318 26 4YY 0.01268 -0.00001 0.00060 0.00006 -0.00281 27 4ZZ -0.00879 -0.00006 -0.00842 0.00021 0.00765 28 4XY -0.00007 0.00318 0.00025 0.01083 -0.00006 29 4XZ 0.00000 -0.00473 0.00016 0.00700 -0.00006 30 4YZ -0.00186 0.00001 0.00708 -0.00008 0.00891 31 3 C 1S -0.01845 0.01399 -0.00995 0.01719 0.00559 32 2S 0.03776 -0.02853 0.02652 -0.03810 -0.01310 33 2PX -0.10688 -0.25741 0.00918 0.00077 -0.06614 34 2PY -0.05148 -0.03222 0.17945 -0.23030 0.03523 35 2PZ 0.17207 -0.00655 0.00280 -0.05046 -0.23062 36 3S 0.06388 -0.06343 0.01150 -0.06724 -0.02104 37 3PX -0.04392 -0.09929 0.01411 0.01886 -0.03470 38 3PY -0.01584 -0.01698 0.05283 -0.10550 0.01708 39 3PZ 0.08728 -0.00405 0.00001 -0.03377 -0.10398 40 4XX -0.00633 0.00043 -0.00651 -0.00420 -0.00869 41 4YY 0.00701 0.00837 0.00395 0.00681 -0.00368 42 4ZZ -0.00501 -0.00591 0.00071 0.00109 0.01554 43 4XY 0.00594 0.00048 -0.01131 0.00394 -0.00032 44 4XZ 0.00254 -0.00914 0.00017 0.00080 -0.00337 45 4YZ -0.00044 -0.00032 0.00356 -0.00687 -0.00056 46 4 C 1S 0.01843 0.01411 0.01053 0.01667 0.00550 47 2S -0.03772 -0.02887 -0.02784 -0.03676 -0.01296 48 2PX -0.10674 0.25771 0.00689 -0.00008 0.06563 49 2PY 0.05097 -0.03403 -0.18992 -0.22148 0.03515 50 2PZ 0.17274 0.00645 0.00540 0.05037 0.23102 51 3S -0.06376 -0.06342 -0.01379 -0.06648 -0.02048 52 3PX -0.04380 0.09961 0.01214 -0.01904 0.03428 53 3PY 0.01560 -0.01730 -0.05758 -0.10283 0.01708 54 3PZ 0.08759 0.00403 0.00170 0.03377 0.10406 55 4XX 0.00626 0.00051 0.00637 -0.00446 -0.00873 56 4YY -0.00697 0.00832 -0.00380 0.00697 -0.00369 57 4ZZ 0.00504 -0.00592 -0.00059 0.00109 0.01558 58 4XY 0.00602 -0.00070 -0.01141 -0.00346 0.00024 59 4XZ -0.00255 -0.00915 -0.00002 0.00079 -0.00342 60 4YZ -0.00041 0.00032 0.00389 0.00671 0.00054 61 5 C 1S -0.01788 0.00006 0.02704 -0.00059 0.01341 62 2S 0.03445 -0.00009 -0.05591 0.00129 -0.02872 63 2PX 0.13178 0.00255 0.27888 -0.00771 0.00661 64 2PY 0.00115 -0.17663 0.00728 0.23244 -0.00122 65 2PZ 0.00002 -0.02211 0.00032 0.02162 -0.00184 66 3S 0.06960 -0.00058 -0.12495 0.00252 -0.05023 67 3PX 0.05349 0.00151 0.14276 -0.00374 -0.01207 68 3PY 0.00056 -0.10449 0.00269 0.07869 -0.00045 69 3PZ 0.00008 0.00315 0.00028 0.02215 -0.00081 70 4XX 0.00195 -0.00001 -0.00149 0.00007 -0.00319 71 4YY -0.01269 -0.00006 -0.00059 0.00002 -0.00279 72 4ZZ 0.00880 0.00009 0.00841 -0.00024 0.00762 73 4XY 0.00001 -0.00319 -0.00020 -0.01084 -0.00004 74 4XZ 0.00005 -0.00472 0.00028 0.00698 -0.00011 75 4YZ -0.00188 0.00005 0.00705 -0.00022 -0.00892 76 6 C 1S 0.01850 -0.01398 0.00990 -0.01723 0.00561 77 2S -0.03781 0.02850 -0.02648 0.03815 -0.01317 78 2PX -0.10593 -0.25905 0.00986 0.00235 0.06436 79 2PY -0.05146 -0.03229 0.17926 -0.23137 -0.03270 80 2PZ -0.17231 0.00792 -0.00284 0.04774 -0.22958 81 3S -0.06423 0.06348 -0.01129 0.06754 -0.02108 82 3PX -0.04342 -0.10007 0.01449 0.01961 0.03353 83 3PY -0.01566 -0.01709 0.05259 -0.10621 -0.01600 84 3PZ -0.08730 0.00463 -0.00020 0.03253 -0.10371 85 4XX 0.00631 -0.00030 0.00645 0.00408 -0.00874 86 4YY -0.00701 -0.00838 -0.00397 -0.00670 -0.00366 87 4ZZ 0.00502 0.00575 -0.00064 -0.00106 0.01555 88 4XY -0.00601 -0.00049 0.01128 -0.00394 -0.00035 89 4XZ 0.00252 -0.00921 0.00025 0.00080 0.00315 90 4YZ -0.00057 -0.00040 0.00360 -0.00689 0.00054 91 7 H 1S 0.10507 0.09173 -0.09637 0.10763 -0.03842 92 2S 0.09068 0.09662 -0.10295 0.11536 -0.03880 93 3PX 0.00144 -0.00288 -0.00120 0.00404 -0.00201 94 3PY 0.00383 0.00392 -0.00163 0.00019 -0.00110 95 3PZ 0.00185 -0.00100 0.00124 -0.00177 -0.00380 96 8 H 1S -0.06862 0.04059 -0.08674 -0.04490 -0.00829 97 2S -0.05429 0.04199 -0.09108 -0.04064 0.00747 98 3PX 0.00034 0.00124 0.00205 -0.00156 0.00006 99 3PY -0.00223 -0.00337 -0.00038 0.00337 0.00135 100 3PZ 0.00275 -0.00116 0.00362 0.00149 0.00131 101 9 H 1S -0.06865 -0.04130 -0.08412 0.04841 -0.00841 102 2S -0.05429 -0.04297 -0.08864 0.04456 0.00727 103 3PX 0.00031 -0.00119 0.00213 0.00145 0.00006 104 3PY 0.00220 -0.00337 0.00061 0.00335 -0.00143 105 3PZ -0.00276 -0.00118 -0.00353 0.00163 -0.00133 106 10 H 1S 0.09843 0.03788 -0.00899 -0.01387 0.15424 107 2S 0.08306 0.02781 -0.00389 -0.01388 0.16810 108 3PX -0.00156 -0.00378 0.00002 -0.00080 0.00269 109 3PY -0.00071 -0.00068 0.00336 -0.00392 -0.00166 110 3PZ 0.00251 0.00205 -0.00072 0.00029 0.00299 111 11 H 1S -0.09833 0.03806 0.00807 -0.01381 0.15511 112 2S -0.08288 0.02793 0.00306 -0.01365 0.16891 113 3PX -0.00155 0.00378 0.00001 0.00082 -0.00266 114 3PY 0.00069 -0.00071 -0.00354 -0.00374 -0.00164 115 3PZ 0.00250 -0.00207 -0.00072 -0.00028 -0.00302 116 12 H 1S 0.09909 -0.03944 -0.00834 0.01505 0.15526 117 2S 0.08346 -0.02929 -0.00329 0.01484 0.16916 118 3PX -0.00154 0.00373 0.00001 0.00087 0.00271 119 3PY 0.00066 -0.00071 -0.00354 -0.00372 0.00165 120 3PZ -0.00254 0.00211 0.00074 0.00027 -0.00302 121 13 H 1S -0.10497 0.09341 0.10037 0.10299 -0.03818 122 2S -0.09061 0.09836 0.10721 0.11040 -0.03856 123 3PX 0.00146 0.00283 -0.00144 -0.00398 0.00200 124 3PY -0.00382 0.00396 0.00158 0.00010 -0.00108 125 3PZ 0.00186 0.00101 0.00131 0.00171 0.00381 126 14 H 1S 0.06830 0.04173 0.08341 -0.04897 -0.00727 127 2S 0.05401 0.04314 0.08792 -0.04495 0.00853 128 3PX 0.00035 -0.00119 0.00216 0.00143 -0.00011 129 3PY 0.00223 -0.00336 0.00060 0.00336 0.00137 130 3PZ 0.00274 0.00122 0.00351 -0.00167 -0.00131 131 15 H 1S 0.06909 -0.03989 0.08702 0.04406 -0.00980 132 2S 0.05471 -0.04156 0.09141 0.03997 0.00586 133 3PX 0.00030 0.00123 0.00202 -0.00157 -0.00002 134 3PY -0.00220 -0.00338 -0.00038 0.00338 -0.00140 135 3PZ -0.00276 0.00112 -0.00362 -0.00145 0.00133 136 16 H 1S -0.10547 -0.09215 0.09636 -0.10759 -0.03832 137 2S -0.09111 -0.09699 0.10299 -0.11527 -0.03856 138 3PX 0.00148 -0.00290 -0.00119 0.00407 0.00195 139 3PY 0.00383 0.00393 -0.00162 0.00016 0.00115 140 3PZ -0.00182 0.00106 -0.00127 0.00176 -0.00376 141 17 H 1S 0.10524 -0.09342 -0.10000 -0.10289 -0.03808 142 2S 0.09090 -0.09837 -0.10689 -0.11028 -0.03834 143 3PX 0.00149 0.00286 -0.00144 -0.00400 -0.00194 144 3PY -0.00381 0.00397 0.00156 0.00008 0.00113 145 3PZ -0.00183 -0.00106 -0.00132 -0.00168 0.00379 146 18 H 1S -0.09867 -0.03926 0.00958 0.01478 0.15473 147 2S -0.08314 -0.02920 0.00440 0.01478 0.16870 148 3PX -0.00155 -0.00373 0.00000 -0.00085 -0.00273 149 3PY -0.00068 -0.00068 0.00337 -0.00389 0.00166 150 3PZ -0.00252 -0.00210 0.00075 -0.00030 0.00300 21 22 23 24 25 O O O O V Eigenvalues -- -0.33938 -0.29124 -0.29036 -0.28707 0.07098 1 1 C 1S 0.00503 0.00001 0.00728 0.00992 -0.05567 2 2S -0.00598 -0.00288 -0.01554 -0.02582 0.07911 3 2PX -0.07910 -0.24957 0.02546 -0.01502 -0.02281 4 2PY -0.07476 -0.01255 0.21516 0.00399 0.05998 5 2PZ -0.10395 0.00603 -0.01343 0.20234 0.06976 6 3S -0.03710 0.01192 -0.04198 -0.03579 0.74017 7 3PX -0.06061 -0.12079 -0.00260 -0.01042 -0.06718 8 3PY -0.04162 -0.01080 0.10522 -0.00479 0.13902 9 3PZ -0.04153 0.01266 0.00288 0.08509 0.24926 10 4XX 0.00151 -0.00466 -0.00152 -0.00931 -0.00007 11 4YY 0.00414 0.01326 0.00569 -0.00552 -0.01063 12 4ZZ -0.00554 -0.00787 -0.00103 0.01689 -0.00357 13 4XY 0.00611 -0.00373 -0.01491 -0.00127 0.00787 14 4XZ -0.00679 0.00652 -0.00345 0.00571 -0.00504 15 4YZ -0.00410 0.00178 -0.00282 0.00321 0.00119 16 2 C 1S 0.00004 -0.01316 0.00103 0.00037 -0.03765 17 2S -0.00005 0.03557 -0.00275 -0.00094 0.06090 18 2PX -0.00006 0.22323 -0.01612 -0.00531 -0.11130 19 2PY 0.07421 -0.01930 -0.24885 -0.02304 -0.00002 20 2PZ 0.27090 -0.00111 0.04205 -0.17735 0.00019 21 3S -0.00043 0.03996 -0.00321 -0.00132 0.48466 22 3PX -0.00002 0.09327 -0.00667 -0.00225 -0.32535 23 3PY 0.02393 -0.00963 -0.12088 -0.02008 -0.00135 24 3PZ 0.11832 -0.00178 0.00494 -0.08707 0.00103 25 4XX -0.00008 -0.00959 0.00076 0.00029 -0.00587 26 4YY 0.00004 0.01509 -0.00119 -0.00040 0.00309 27 4ZZ 0.00004 -0.00948 0.00074 0.00023 -0.00673 28 4XY 0.00871 -0.00084 -0.00746 -0.00779 -0.00005 29 4XZ -0.01404 -0.00066 -0.01239 0.01403 -0.00004 30 4YZ -0.00002 0.00875 -0.00070 -0.00011 0.00952 31 3 C 1S -0.00503 -0.00157 -0.00725 -0.00996 -0.05550 32 2S 0.00591 0.00076 0.01586 0.02599 0.07887 33 2PX 0.07895 -0.25061 0.01120 0.02657 -0.02260 34 2PY -0.07412 0.04395 0.21087 0.00299 -0.05951 35 2PZ -0.10550 0.00174 -0.01341 0.20127 -0.06996 36 3S 0.03738 0.01962 0.04004 0.03560 0.73780 37 3PX 0.06049 -0.11906 0.02012 0.01597 -0.06566 38 3PY -0.04094 0.02589 0.10246 -0.00541 -0.13834 39 3PZ -0.04202 -0.00791 0.00431 0.08491 -0.25007 40 4XX -0.00165 -0.00386 0.00227 0.00946 -0.00004 41 4YY -0.00408 0.01254 -0.00780 0.00483 -0.01074 42 4ZZ 0.00563 -0.00853 0.00232 -0.01637 -0.00344 43 4XY 0.00615 0.00131 -0.01522 -0.00139 -0.00774 44 4XZ -0.00683 -0.00669 -0.00251 0.00616 0.00499 45 4YZ 0.00404 0.00204 0.00245 -0.00322 0.00120 46 4 C 1S 0.00506 -0.00052 0.00736 -0.00992 -0.05561 47 2S -0.00599 -0.00147 -0.01573 0.02589 0.07903 48 2PX 0.07943 0.24933 -0.02527 -0.02678 0.02278 49 2PY 0.07472 0.01378 -0.21493 0.00161 -0.05911 50 2PZ -0.10388 -0.00356 -0.01185 -0.20131 0.06977 51 3S -0.03748 0.01357 -0.04222 0.03544 0.73895 52 3PX 0.06072 0.12059 0.00264 -0.01603 0.06614 53 3PY 0.04130 0.01109 -0.10497 -0.00601 -0.13680 54 3PZ -0.04119 0.00851 0.00363 -0.08484 0.24956 55 4XX 0.00154 -0.00415 -0.00159 0.00945 -0.00013 56 4YY 0.00413 0.01352 0.00570 0.00489 -0.01069 57 4ZZ -0.00555 -0.00876 -0.00097 -0.01640 -0.00342 58 4XY 0.00615 -0.00362 -0.01490 0.00134 0.00779 59 4XZ 0.00677 -0.00625 0.00346 0.00614 0.00496 60 4YZ 0.00405 -0.00172 0.00273 0.00322 -0.00117 61 5 C 1S 0.00007 -0.01325 0.00094 0.00031 -0.03757 62 2S -0.00015 0.03575 -0.00255 -0.00080 0.06075 63 2PX 0.00034 -0.22377 0.01587 0.00544 0.11129 64 2PY -0.07394 0.01664 0.24927 -0.02145 0.00062 65 2PZ 0.27128 0.00718 0.04052 0.17715 -0.00058 66 3S -0.00006 0.04054 -0.00279 -0.00107 0.48408 67 3PX -0.00003 -0.09365 0.00660 0.00246 0.32519 68 3PY -0.02388 0.00784 0.12129 -0.01929 0.00077 69 3PZ 0.11849 0.00243 0.00414 0.08688 -0.00219 70 4XX 0.00004 -0.00960 0.00080 0.00028 -0.00586 71 4YY 0.00003 0.01510 -0.00110 -0.00031 0.00310 72 4ZZ -0.00008 -0.00950 0.00060 0.00013 -0.00673 73 4XY 0.00870 -0.00046 -0.00752 0.00773 -0.00001 74 4XZ 0.01408 0.00115 0.01228 0.01407 -0.00003 75 4YZ -0.00009 -0.00876 0.00067 0.00013 -0.00951 76 6 C 1S -0.00503 -0.00110 -0.00725 0.00987 -0.05561 77 2S 0.00596 -0.00047 0.01592 -0.02566 0.07910 78 2PX -0.07855 0.25082 -0.01055 0.01527 0.02263 79 2PY 0.07368 -0.04352 -0.21085 0.00288 0.06030 80 2PZ -0.10597 -0.00799 -0.01157 -0.20212 -0.06965 81 3S 0.03715 0.01799 0.03995 -0.03570 0.73907 82 3PX -0.06025 0.11924 -0.01992 0.01060 0.06678 83 3PY 0.04098 -0.02583 -0.10249 -0.00534 0.14075 84 3PZ -0.04236 -0.01220 0.00497 -0.08497 -0.24904 85 4XX -0.00163 -0.00441 0.00239 -0.00929 0.00001 86 4YY -0.00413 0.01231 -0.00764 -0.00553 -0.01069 87 4ZZ 0.00566 -0.00764 0.00203 0.01686 -0.00357 88 4XY 0.00609 0.00135 -0.01525 0.00111 -0.00780 89 4XZ 0.00687 0.00696 0.00238 0.00575 -0.00507 90 4YZ -0.00413 -0.00209 -0.00252 -0.00327 -0.00123 91 7 H 1S 0.00774 0.07563 -0.14368 0.03414 -0.04191 92 2S 0.00809 0.08730 -0.16161 0.02964 -0.50795 93 3PX 0.00058 -0.00282 -0.00317 0.00130 0.00103 94 3PY -0.00077 0.00326 -0.00107 0.00123 0.00210 95 3PZ -0.00233 -0.00109 0.00176 0.00348 -0.00243 96 8 H 1S 0.13950 -0.09028 0.07956 -0.10843 -0.01827 97 2S 0.14096 -0.11368 0.09503 -0.12674 -0.44177 98 3PX 0.00393 0.00231 0.00174 -0.00277 -0.00202 99 3PY 0.00320 -0.00146 -0.00328 -0.00097 0.00363 100 3PZ -0.00041 0.00333 -0.00203 0.00054 -0.00284 101 9 H 1S -0.13956 -0.09640 -0.06537 0.11271 -0.01815 102 2S -0.14091 -0.12107 -0.07714 0.13224 -0.44101 103 3PX -0.00395 0.00213 -0.00206 0.00267 -0.00197 104 3PY 0.00316 0.00089 -0.00347 -0.00102 -0.00363 105 3PZ -0.00041 -0.00358 -0.00150 0.00069 0.00284 106 10 H 1S 0.08906 -0.03455 0.02165 0.15019 0.00385 107 2S 0.08314 -0.05281 0.02649 0.18256 -0.48672 108 3PX -0.00121 0.00425 -0.00044 0.00115 0.00364 109 3PY 0.00206 0.00000 -0.00422 0.00110 0.00453 110 3PZ 0.00263 -0.00133 0.00067 0.00293 0.00107 111 11 H 1S -0.08752 -0.03745 -0.01744 0.15027 0.00388 112 2S -0.08153 -0.05629 -0.01981 0.18260 -0.48655 113 3PX -0.00124 -0.00427 0.00018 -0.00115 -0.00364 114 3PY -0.00210 0.00061 0.00417 0.00114 0.00453 115 3PZ 0.00259 0.00142 0.00051 -0.00294 -0.00107 116 12 H 1S -0.08746 -0.04509 -0.01690 -0.14740 0.00432 117 2S -0.08152 -0.06540 -0.01909 -0.17881 -0.48471 118 3PX 0.00121 0.00422 -0.00019 -0.00135 0.00364 119 3PY 0.00211 -0.00053 -0.00418 0.00116 -0.00455 120 3PZ 0.00259 0.00158 0.00051 0.00284 -0.00104 121 13 H 1S -0.00792 0.09576 0.13053 0.03482 -0.04196 122 2S -0.00830 0.10980 0.14645 0.03044 -0.50788 123 3PX 0.00059 0.00231 -0.00355 -0.00132 -0.00104 124 3PY 0.00077 0.00339 0.00055 0.00122 0.00211 125 3PZ -0.00230 0.00133 0.00159 -0.00347 0.00243 126 14 H 1S -0.14017 -0.10067 -0.06489 -0.10879 -0.01816 127 2S -0.14149 -0.12607 -0.07661 -0.12726 -0.44119 128 3PX 0.00394 -0.00205 0.00202 0.00277 0.00202 129 3PY -0.00317 -0.00096 0.00348 -0.00093 0.00365 130 3PZ -0.00045 -0.00359 -0.00152 -0.00057 0.00283 131 15 H 1S 0.13944 -0.08634 0.07825 0.11267 -0.01820 132 2S 0.14094 -0.10911 0.09346 0.13209 -0.44082 133 3PX -0.00395 -0.00240 -0.00172 -0.00267 0.00198 134 3PY -0.00318 0.00139 0.00330 -0.00101 -0.00361 135 3PZ -0.00037 0.00334 -0.00200 -0.00069 -0.00284 136 16 H 1S 0.00701 0.07377 -0.14286 -0.03993 -0.04209 137 2S 0.00729 0.08558 -0.16065 -0.03632 -0.50986 138 3PX -0.00053 0.00285 0.00316 0.00122 -0.00105 139 3PY 0.00078 -0.00318 0.00102 0.00142 -0.00207 140 3PZ -0.00233 -0.00127 0.00182 -0.00340 -0.00247 141 17 H 1S -0.00764 0.09439 0.13079 -0.03893 -0.04207 142 2S -0.00798 0.10873 0.14668 -0.03519 -0.50964 143 3PX -0.00057 -0.00234 0.00356 -0.00120 0.00107 144 3PY -0.00077 -0.00332 -0.00055 0.00140 -0.00207 145 3PZ -0.00230 0.00152 0.00159 0.00342 0.00246 146 18 H 1S 0.08858 -0.04224 0.02411 -0.14736 0.00425 147 2S 0.08265 -0.06198 0.02930 -0.17879 -0.48518 148 3PX 0.00119 -0.00420 0.00042 0.00134 -0.00362 149 3PY -0.00209 0.00006 0.00421 0.00117 -0.00456 150 3PZ 0.00261 -0.00149 0.00075 -0.00283 0.00103 26 27 28 29 30 V V V V V Eigenvalues -- 0.09523 0.12526 0.14251 0.14377 0.14844 1 1 C 1S 0.01615 -0.02001 -0.06508 0.02186 -0.05365 2 2S -0.00442 0.02140 0.07337 -0.00411 0.06098 3 2PX -0.04536 -0.04729 -0.01088 0.07917 -0.03171 4 2PY 0.04574 0.06179 0.08283 -0.16287 0.07473 5 2PZ -0.12560 0.01909 0.07025 0.03205 0.11369 6 3S -0.32162 0.39978 1.06881 -0.56601 0.91222 7 3PX -0.19412 0.12009 -0.03654 0.31319 -0.15521 8 3PY 0.18146 0.24341 0.40559 -0.32299 0.11211 9 3PZ -0.22146 0.03207 0.20051 0.09380 0.22937 10 4XX -0.00589 0.00818 -0.00778 0.00050 -0.00618 11 4YY -0.00272 -0.00266 -0.00562 0.00620 0.00271 12 4ZZ 0.01513 -0.01032 -0.00339 -0.00016 -0.01186 13 4XY 0.00258 0.00040 0.00378 -0.00355 0.00277 14 4XZ -0.00279 0.00099 0.00212 -0.00448 -0.00683 15 4YZ 0.00986 0.00245 0.01096 -0.00334 -0.00659 16 2 C 1S 0.00034 -0.07712 0.00097 0.00022 0.00129 17 2S -0.00037 0.08098 -0.00130 -0.00035 -0.00158 18 2PX 0.00013 -0.18562 0.00017 0.00001 -0.00003 19 2PY 0.04546 -0.00032 0.02718 -0.08294 -0.05985 20 2PZ -0.16810 -0.00097 -0.04311 0.17044 0.12007 21 3S -0.00526 1.35011 -0.01417 -0.00292 -0.01613 22 3PX 0.00060 -0.52579 0.00066 -0.00083 -0.00518 23 3PY 0.09861 -0.00100 -0.05421 -0.00640 -0.39623 24 3PZ -0.38470 -0.00380 -0.28661 0.49315 0.33506 25 4XX 0.00001 -0.00801 0.00011 0.00004 0.00068 26 4YY 0.00002 0.00045 0.00005 -0.00001 -0.00026 27 4ZZ 0.00008 -0.01252 0.00005 0.00000 0.00008 28 4XY 0.00549 -0.00001 0.00923 0.00500 -0.00411 29 4XZ -0.01357 -0.00013 -0.00904 0.00991 0.01472 30 4YZ -0.00008 0.00563 -0.00003 0.00008 0.00021 31 3 C 1S -0.01610 -0.01983 0.06531 -0.02208 0.05317 32 2S 0.00422 0.02108 -0.07392 0.00422 -0.06152 33 2PX 0.04538 -0.04590 0.00962 -0.07816 0.03441 34 2PY 0.04601 -0.06069 0.08464 -0.16256 0.08085 35 2PZ -0.12459 -0.01878 0.07033 0.03017 0.10613 36 3S 0.32171 0.39747 -1.07127 0.57102 -0.89633 37 3PX 0.19229 0.12615 0.02960 -0.31159 0.16443 38 3PY 0.18360 -0.23750 0.41146 -0.32183 0.13213 39 3PZ -0.21892 -0.02908 0.19799 0.08761 0.19974 40 4XX 0.00580 0.00829 0.00751 -0.00049 0.00584 41 4YY 0.00277 -0.00256 0.00561 -0.00623 -0.00231 42 4ZZ -0.01506 -0.01047 0.00374 0.00015 0.01175 43 4XY 0.00264 -0.00029 0.00400 -0.00335 0.00354 44 4XZ -0.00263 -0.00101 0.00243 -0.00443 -0.00646 45 4YZ -0.00985 0.00225 -0.01092 0.00335 0.00676 46 4 C 1S 0.01611 0.01981 -0.06612 -0.02074 0.05302 47 2S -0.00423 -0.02100 0.07428 0.00283 -0.06146 48 2PX 0.04537 -0.04627 0.01055 0.07858 -0.03529 49 2PY -0.04587 0.06037 -0.08640 -0.16040 0.08073 50 2PZ -0.12431 -0.01878 0.07248 -0.03132 -0.10520 51 3S -0.32171 -0.39744 1.09014 0.54816 -0.89345 52 3PX 0.19291 0.12492 0.03492 0.31226 -0.16564 53 3PY -0.18315 0.23768 -0.41262 -0.31262 0.13174 54 3PZ -0.21851 -0.02911 0.20604 -0.09116 -0.19719 55 4XX -0.00582 -0.00826 -0.00765 -0.00035 0.00586 56 4YY -0.00274 0.00259 -0.00562 -0.00610 -0.00234 57 4ZZ 0.01505 0.01043 -0.00380 0.00022 0.01171 58 4XY 0.00260 -0.00034 0.00389 0.00330 -0.00348 59 4XZ 0.00270 0.00104 -0.00232 -0.00436 -0.00644 60 4YZ -0.00981 0.00228 -0.01103 -0.00316 -0.00683 61 5 C 1S -0.00039 0.07709 -0.00017 0.00017 0.00140 62 2S 0.00035 -0.08094 0.00036 -0.00031 -0.00143 63 2PX 0.00015 -0.18562 -0.00017 -0.00019 -0.00079 64 2PY -0.04546 -0.00048 -0.02879 -0.08247 -0.06000 65 2PZ -0.16794 -0.00033 -0.04613 -0.16950 -0.12021 66 3S 0.00674 -1.34953 0.00350 -0.00179 -0.01962 67 3PX 0.00013 -0.52613 0.00130 -0.00107 0.00522 68 3PY -0.09832 -0.00097 0.05455 -0.00797 -0.39608 69 3PZ -0.38414 -0.00161 -0.29498 -0.48731 -0.33598 70 4XX 0.00000 0.00800 0.00018 0.00011 0.00073 71 4YY 0.00002 -0.00045 -0.00012 -0.00004 -0.00020 72 4ZZ -0.00015 0.01252 0.00001 -0.00005 0.00003 73 4XY 0.00549 0.00004 0.00911 -0.00520 0.00413 74 4XZ 0.01356 0.00008 0.00919 0.00973 0.01475 75 4YZ -0.00004 0.00563 -0.00013 -0.00004 -0.00018 76 6 C 1S -0.01608 0.02014 0.06535 0.02053 -0.05368 77 2S 0.00437 -0.02159 -0.07352 -0.00251 0.06095 78 2PX -0.04528 -0.04705 -0.01300 -0.07846 0.03064 79 2PY -0.04585 -0.06224 -0.08780 -0.16175 0.07440 80 2PZ -0.12578 0.01903 0.06720 -0.03363 -0.11431 81 3S 0.32054 -0.40168 -1.07533 -0.54496 0.91278 82 3PX -0.19367 0.12092 -0.04340 -0.31158 0.15268 83 3PY -0.18196 -0.24323 -0.41751 -0.31636 0.11044 84 3PZ -0.22234 0.03171 0.18884 -0.09823 -0.23076 85 4XX 0.00588 -0.00818 0.00766 0.00031 -0.00614 86 4YY 0.00272 0.00263 0.00582 0.00613 0.00269 87 4ZZ -0.01509 0.01038 0.00341 -0.00022 -0.01189 88 4XY 0.00265 0.00035 0.00406 0.00347 -0.00280 89 4XZ 0.00274 -0.00096 -0.00237 -0.00442 -0.00684 90 4YZ 0.00990 0.00240 0.01095 0.00313 0.00659 91 7 H 1S 0.03572 0.00344 0.03877 -0.03413 -0.00647 92 2S 0.30950 -0.30878 0.72624 -0.80777 0.49174 93 3PX -0.00139 -0.00180 -0.00177 0.00123 -0.00191 94 3PY 0.00036 0.00141 -0.00001 0.00056 -0.00018 95 3PZ 0.00048 -0.00379 0.00389 -0.00150 0.00337 96 8 H 1S 0.04379 -0.03260 0.03998 -0.03454 -0.06715 97 2S 0.53191 -0.86954 0.26427 -0.56691 -0.53864 98 3PX -0.00137 -0.00179 -0.00294 0.00261 0.00309 99 3PY 0.00032 0.00151 -0.00187 -0.00187 -0.00211 100 3PZ 0.00108 -0.00406 -0.00188 -0.00071 -0.00008 101 9 H 1S -0.04349 -0.03336 -0.03961 0.03463 0.06788 102 2S -0.52619 -0.87802 -0.25151 0.56754 0.54800 103 3PX 0.00138 -0.00175 0.00284 -0.00265 -0.00343 104 3PY 0.00033 -0.00152 -0.00189 -0.00191 -0.00222 105 3PZ 0.00103 0.00406 -0.00191 -0.00070 -0.00009 106 10 H 1S -0.05733 0.03430 0.01005 -0.01693 -0.03585 107 2S -0.63001 0.20743 0.60089 -0.05420 -0.66824 108 3PX -0.00226 0.00391 -0.00060 0.00089 0.00291 109 3PY -0.00202 -0.00165 -0.00764 -0.00189 -0.00257 110 3PZ 0.00245 -0.00203 -0.00239 0.00058 0.00360 111 11 H 1S 0.05740 -0.03410 -0.01081 -0.01671 -0.03559 112 2S 0.63002 -0.20598 -0.61261 -0.04239 -0.66501 113 3PX -0.00227 0.00391 -0.00072 -0.00090 -0.00291 114 3PY 0.00200 0.00168 0.00763 -0.00203 -0.00258 115 3PZ 0.00246 -0.00201 -0.00237 -0.00053 -0.00359 116 12 H 1S 0.05694 0.03426 -0.01232 0.01671 0.03409 117 2S 0.62686 0.20395 -0.62767 0.04766 0.62062 118 3PX 0.00222 0.00400 0.00060 -0.00090 -0.00272 119 3PY -0.00201 0.00156 -0.00768 -0.00191 -0.00262 120 3PZ 0.00244 0.00201 -0.00244 0.00058 0.00364 121 13 H 1S -0.03561 -0.00336 -0.03889 -0.03336 -0.00646 122 2S -0.30904 0.30888 -0.73516 -0.79283 0.49300 123 3PX -0.00138 -0.00181 -0.00179 -0.00118 0.00191 124 3PY -0.00037 -0.00142 0.00000 0.00056 -0.00018 125 3PZ 0.00049 -0.00378 0.00399 0.00143 -0.00336 126 14 H 1S -0.04378 0.03273 -0.04014 -0.03374 -0.06728 127 2S -0.53219 0.87039 -0.26940 -0.56187 -0.53760 128 3PX -0.00136 -0.00179 -0.00293 -0.00254 -0.00310 129 3PY -0.00034 -0.00152 0.00186 -0.00194 -0.00214 130 3PZ 0.00109 -0.00405 -0.00189 0.00075 0.00008 131 15 H 1S 0.04340 0.03317 0.04043 0.03383 0.06795 132 2S 0.52492 0.87722 0.26566 0.56224 0.55080 133 3PX 0.00139 -0.00175 0.00294 0.00259 0.00343 134 3PY -0.00032 0.00152 0.00184 -0.00194 -0.00219 135 3PZ 0.00101 0.00407 -0.00187 0.00073 0.00008 136 16 H 1S 0.03604 -0.00272 0.04041 0.03390 0.00893 137 2S 0.31227 0.31774 0.74562 0.79777 -0.45357 138 3PX 0.00142 -0.00178 0.00177 0.00124 -0.00177 139 3PY -0.00036 0.00139 0.00004 0.00056 -0.00005 140 3PZ 0.00046 0.00388 0.00383 0.00138 -0.00360 141 17 H 1S -0.03592 0.00270 -0.03914 0.03454 0.00875 142 2S -0.31099 -0.31676 -0.72119 0.81116 -0.45829 143 3PX 0.00140 -0.00178 0.00173 -0.00128 0.00178 144 3PY 0.00038 -0.00141 -0.00001 0.00055 -0.00005 145 3PZ 0.00047 0.00385 0.00385 -0.00144 0.00360 146 18 H 1S -0.05703 -0.03446 0.01198 0.01654 0.03432 147 2S -0.62764 -0.20475 0.61448 0.03531 0.62507 148 3PX 0.00221 0.00401 0.00049 0.00089 0.00272 149 3PY 0.00204 -0.00152 0.00762 -0.00204 -0.00257 150 3PZ 0.00244 0.00202 -0.00245 -0.00054 -0.00366 31 32 33 34 35 V V V V V Eigenvalues -- 0.15552 0.17570 0.17751 0.19052 0.20904 1 1 C 1S 0.01149 0.01136 0.05005 -0.07499 0.07067 2 2S 0.00432 0.00731 -0.04849 0.06173 -0.06795 3 2PX -0.07103 -0.12505 0.08011 0.02439 0.07195 4 2PY 0.11377 0.06846 -0.01773 -0.06118 -0.07488 5 2PZ -0.14252 -0.16638 0.04053 -0.14825 -0.07260 6 3S -0.31128 -0.36756 -0.88072 1.43469 -1.22712 7 3PX -0.21629 -0.42129 0.44822 0.31154 0.20659 8 3PY 0.38998 0.39743 0.12104 -0.34822 -0.11089 9 3PZ -0.54862 -0.32396 0.18825 -0.63311 -0.15396 10 4XX 0.00541 -0.00639 -0.00242 -0.01829 0.00382 11 4YY -0.00556 -0.00654 0.01038 0.00436 0.00890 12 4ZZ 0.00192 0.01582 0.00496 0.00114 0.00750 13 4XY 0.01191 -0.00216 0.00381 -0.00412 0.00164 14 4XZ 0.00745 -0.00546 0.00317 0.00372 0.00134 15 4YZ -0.00426 -0.00084 0.00167 -0.01198 0.00146 16 2 C 1S -0.04593 0.01806 -0.10652 0.00010 -0.06397 17 2S 0.05372 -0.05798 0.08748 -0.00048 0.06560 18 2PX 0.01475 -0.06016 -0.08425 0.00044 -0.01185 19 2PY -0.00279 0.00113 0.00006 -0.15947 -0.00121 20 2PZ 0.00280 0.00095 0.00086 0.00188 -0.00117 21 3S 0.60106 0.02702 2.01543 0.00358 1.14638 22 3PX 0.28233 0.12925 -0.06809 0.00567 -0.05341 23 3PY -0.01377 0.01000 -0.00036 -0.88233 -0.00340 24 3PZ 0.00696 0.00288 0.00245 0.15601 -0.00353 25 4XX -0.02303 -0.00387 -0.00343 -0.00004 0.00244 26 4YY 0.00932 0.01044 -0.01580 0.00012 -0.00952 27 4ZZ -0.00349 -0.00180 -0.00725 0.00005 -0.00478 28 4XY -0.00005 -0.00027 0.00004 0.01958 0.00012 29 4XZ 0.00046 -0.00001 0.00003 0.00633 0.00003 30 4YZ -0.00651 -0.00520 -0.00256 -0.00014 -0.00731 31 3 C 1S 0.01605 0.00888 0.05023 0.07450 0.07084 32 2S -0.00105 0.00963 -0.04857 -0.06062 -0.06820 33 2PX -0.06886 -0.12519 0.07967 -0.02373 0.07210 34 2PY -0.11104 -0.07024 0.01869 -0.06414 0.07364 35 2PZ 0.15042 0.16730 -0.04118 -0.14459 0.07325 36 3S -0.38657 -0.32273 -0.88332 -1.43053 -1.23100 37 3PX -0.20884 -0.41768 0.44634 -0.30881 0.20854 38 3PY -0.38417 -0.40020 -0.11723 -0.36320 0.10753 39 3PZ 0.56629 0.32908 -0.19196 -0.62785 0.15966 40 4XX 0.00613 -0.00695 -0.00235 0.01800 0.00394 41 4YY -0.00576 -0.00650 0.01031 -0.00440 0.00890 42 4ZZ 0.00263 0.01580 0.00504 -0.00093 0.00734 43 4XY -0.01182 0.00224 -0.00374 -0.00393 -0.00191 44 4XZ -0.00782 0.00529 -0.00318 0.00369 -0.00148 45 4YZ -0.00410 -0.00090 0.00171 0.01208 0.00136 46 4 C 1S 0.01485 -0.00933 0.04977 -0.07466 -0.07047 47 2S 0.00013 -0.00917 -0.04821 0.06066 0.06773 48 2PX 0.06902 -0.12518 -0.08100 -0.02397 0.07258 49 2PY -0.11244 0.06980 0.01825 0.06427 -0.07500 50 2PZ -0.14963 0.16808 0.04102 -0.14487 0.07178 51 3S -0.36482 0.32998 -0.87458 1.43378 1.22354 52 3PX 0.20915 -0.41838 -0.45097 -0.30935 0.20990 53 3PY -0.39075 0.39999 -0.11893 0.36440 -0.11157 54 3PZ -0.56489 0.33075 0.19056 -0.62945 0.15003 55 4XX 0.00586 0.00690 -0.00247 -0.01796 -0.00387 56 4YY -0.00569 0.00651 0.01040 0.00435 -0.00890 57 4ZZ 0.00255 -0.01589 0.00497 0.00088 -0.00742 58 4XY 0.01192 0.00219 0.00366 -0.00408 -0.00165 59 4XZ -0.00790 -0.00523 -0.00326 -0.00370 0.00144 60 4YZ 0.00389 -0.00090 -0.00173 0.01204 0.00149 61 5 C 1S -0.04604 -0.01772 -0.10680 0.00052 0.06387 62 2S 0.05401 0.05763 0.08784 0.00002 -0.06554 63 2PX -0.01498 -0.06024 0.08382 -0.00041 -0.01150 64 2PY -0.00275 -0.00092 0.00086 0.15925 0.00012 65 2PZ -0.00298 0.00201 -0.00103 0.00192 0.00241 66 3S 0.60123 -0.03262 2.01934 -0.01580 -1.14390 67 3PX -0.28155 0.12979 0.06773 0.00461 -0.05289 68 3PY -0.01187 -0.00729 0.00266 0.88203 0.00141 69 3PZ -0.00884 0.00546 -0.00187 0.15585 0.00916 70 4XX -0.02301 0.00391 -0.00340 -0.00005 -0.00246 71 4YY 0.00927 -0.01042 -0.01588 0.00014 0.00952 72 4ZZ -0.00349 0.00183 -0.00725 -0.00006 0.00477 73 4XY 0.00006 -0.00021 0.00012 0.01956 -0.00010 74 4XZ 0.00061 -0.00003 0.00002 -0.00633 0.00014 75 4YZ 0.00652 -0.00523 0.00263 -0.00023 -0.00729 76 6 C 1S 0.01261 -0.01125 0.05045 0.07474 -0.07093 77 2S 0.00300 -0.00755 -0.04889 -0.06149 0.06841 78 2PX 0.06953 -0.12495 -0.08069 0.02415 0.07138 79 2PY 0.11186 -0.06910 -0.01753 0.06073 0.07341 80 2PZ 0.14297 -0.16630 -0.04091 -0.14811 -0.07351 81 3S -0.32980 0.36644 -0.88718 -1.43047 1.23165 82 3PX 0.21195 -0.41990 -0.44965 0.31077 0.20451 83 3PY 0.38012 -0.40015 0.12105 0.34737 0.10690 84 3PZ 0.55008 -0.32552 -0.18955 -0.63224 -0.16177 85 4XX 0.00568 0.00643 -0.00236 0.01834 -0.00386 86 4YY -0.00557 0.00648 0.01042 -0.00439 -0.00890 87 4ZZ 0.00192 -0.01576 0.00496 -0.00122 -0.00742 88 4XY -0.01183 -0.00213 -0.00390 -0.00393 0.00188 89 4XZ 0.00741 0.00548 0.00318 -0.00373 -0.00137 90 4YZ 0.00443 -0.00080 -0.00170 -0.01202 0.00134 91 7 H 1S -0.04025 -0.05055 0.00720 -0.03555 0.03316 92 2S -0.59503 -0.69704 0.51988 0.13541 0.73376 93 3PX 0.00163 0.00008 0.00503 -0.00701 -0.00192 94 3PY 0.00142 0.00204 -0.00539 0.00059 -0.00461 95 3PZ 0.00371 0.00246 0.00034 -0.00637 0.00122 96 8 H 1S -0.01558 -0.00175 -0.00887 0.00062 -0.00872 97 2S -0.17004 0.02105 -0.75961 -0.23309 -0.46338 98 3PX 0.00684 -0.00057 0.00125 -0.00190 0.00086 99 3PY -0.00218 0.00093 0.00004 -0.00802 -0.00150 100 3PZ -0.00028 0.00123 -0.00390 -0.00188 -0.00153 101 9 H 1S -0.01191 -0.00130 -0.00871 0.00020 -0.00853 102 2S -0.14059 0.02399 -0.75525 0.23552 -0.46730 103 3PX 0.00666 -0.00063 0.00124 0.00194 0.00086 104 3PY 0.00194 -0.00076 -0.00001 -0.00802 0.00145 105 3PZ 0.00022 -0.00118 0.00390 -0.00196 0.00152 106 10 H 1S 0.02591 -0.06287 0.01620 -0.02957 -0.04043 107 2S 0.75032 -0.77560 0.07431 -0.19713 -0.69478 108 3PX -0.00391 -0.00446 -0.00187 0.00099 0.00282 109 3PY -0.00080 -0.00065 0.00112 0.00841 -0.00152 110 3PZ 0.00092 0.00364 -0.00170 -0.00122 0.00355 111 11 H 1S 0.02595 0.06301 0.01619 0.02940 0.04025 112 2S 0.74399 0.77598 0.07376 0.19507 0.68613 113 3PX 0.00388 -0.00447 0.00186 0.00102 0.00276 114 3PY -0.00069 0.00063 0.00108 -0.00842 0.00150 115 3PZ -0.00094 0.00366 0.00170 -0.00124 0.00358 116 12 H 1S 0.02817 -0.06358 0.01631 0.02862 -0.03973 117 2S 0.78900 -0.77457 0.06817 0.18409 -0.67781 118 3PX -0.00408 -0.00444 -0.00185 -0.00099 0.00284 119 3PY 0.00045 0.00058 -0.00103 0.00850 0.00152 120 3PZ -0.00073 -0.00364 0.00170 -0.00130 -0.00355 121 13 H 1S -0.04057 0.05071 0.00760 0.03561 -0.03396 122 2S -0.60742 0.69557 0.52058 -0.13492 -0.74077 123 3PX -0.00168 0.00010 -0.00504 -0.00699 -0.00199 124 3PY 0.00139 -0.00202 -0.00544 -0.00061 0.00461 125 3PZ -0.00365 0.00249 -0.00035 -0.00635 0.00116 126 14 H 1S -0.01611 0.00209 -0.00889 -0.00067 0.00857 127 2S -0.17241 -0.01549 -0.75965 0.23556 0.47199 128 3PX -0.00688 -0.00054 -0.00128 -0.00190 0.00083 129 3PY -0.00219 -0.00091 0.00004 0.00797 0.00141 130 3PZ 0.00027 0.00121 0.00389 -0.00186 -0.00151 131 15 H 1S -0.01129 0.00104 -0.00834 -0.00030 0.00854 132 2S -0.13876 -0.02592 -0.75655 -0.23238 0.45597 133 3PX -0.00663 -0.00063 -0.00123 0.00193 0.00089 134 3PY 0.00195 0.00076 0.00004 0.00805 -0.00154 135 3PZ -0.00024 -0.00117 -0.00391 -0.00196 0.00152 136 16 H 1S -0.03849 0.05083 0.00687 -0.03491 -0.03299 137 2S -0.60945 0.68394 0.51982 0.15606 -0.72933 138 3PX -0.00172 -0.00008 -0.00507 0.00714 -0.00191 139 3PY -0.00146 0.00207 0.00541 -0.00056 -0.00460 140 3PZ 0.00348 -0.00240 0.00036 -0.00636 -0.00125 141 17 H 1S -0.03930 -0.05084 0.00680 0.03508 0.03372 142 2S -0.62622 -0.68134 0.51743 -0.15363 0.73719 143 3PX 0.00176 -0.00010 0.00505 0.00709 -0.00197 144 3PY -0.00145 -0.00207 0.00542 0.00059 0.00461 145 3PZ -0.00343 -0.00241 -0.00037 -0.00635 -0.00119 146 18 H 1S 0.02843 0.06329 0.01642 -0.02866 0.03993 147 2S 0.79825 0.76885 0.07087 -0.18432 0.68883 148 3PX 0.00408 -0.00446 0.00180 -0.00097 0.00291 149 3PY 0.00057 -0.00057 -0.00104 -0.00851 -0.00153 150 3PZ 0.00070 -0.00361 -0.00172 -0.00129 -0.00352 36 37 38 39 40 V V V V V Eigenvalues -- 0.22498 0.22650 0.24311 0.25412 0.29175 1 1 C 1S -0.03048 0.03246 0.01652 0.01975 0.02552 2 2S 0.03123 -0.04114 -0.03267 -0.01855 -0.01781 3 2PX 0.20588 0.01616 -0.13701 0.01447 0.15819 4 2PY 0.13580 0.13050 0.12357 0.12408 0.07426 5 2PZ -0.08860 -0.08586 -0.03294 0.10930 0.13310 6 3S 0.59770 -0.66271 -0.16274 -0.38308 -0.65807 7 3PX 0.82636 0.03892 -0.39333 0.30883 0.70891 8 3PY 0.60022 0.40647 0.55091 0.65474 0.28351 9 3PZ -0.37079 -0.54427 -0.20410 0.43584 0.78070 10 4XX -0.01603 0.00379 0.00263 -0.01621 0.00305 11 4YY 0.01228 -0.00024 -0.00106 0.01665 -0.00557 12 4ZZ -0.00135 -0.00328 -0.00015 -0.00018 0.00295 13 4XY -0.00282 0.01815 -0.00190 0.01387 0.02020 14 4XZ 0.01305 0.00128 -0.01204 -0.00068 -0.00564 15 4YZ 0.00731 -0.00773 -0.00020 -0.00061 0.00207 16 2 C 1S -0.03665 -0.00004 0.00034 -0.04673 0.00071 17 2S 0.02573 0.00036 -0.00015 0.04784 -0.00036 18 2PX 0.10108 -0.00053 0.00103 0.28596 -0.00305 19 2PY 0.00177 0.10999 -0.07483 0.00247 0.26282 20 2PZ 0.00316 0.24686 0.23320 -0.00152 -0.03436 21 3S 0.89374 -0.00348 -0.00772 0.94056 -0.01803 22 3PX 0.42295 -0.00199 0.00005 1.16872 -0.01770 23 3PY 0.01103 0.34682 -0.17719 0.01011 1.36203 24 3PZ 0.00919 0.90487 0.88126 -0.00587 -0.08236 25 4XX 0.01107 -0.00014 0.00003 -0.00640 0.00013 26 4YY -0.01395 0.00007 0.00003 -0.01042 0.00007 27 4ZZ 0.00163 -0.00002 0.00003 0.01685 -0.00018 28 4XY -0.00019 -0.01249 -0.00561 -0.00002 -0.01976 29 4XZ -0.00003 -0.00757 -0.00599 0.00007 0.00322 30 4YZ -0.02565 0.00012 0.00019 0.00038 0.00011 31 3 C 1S -0.03215 -0.03100 -0.01682 0.01955 -0.02626 32 2S 0.03289 0.03985 0.03288 -0.01868 0.01840 33 2PX 0.20827 -0.02046 0.13465 0.01277 -0.15925 34 2PY -0.13039 0.13221 0.12559 -0.12512 0.07624 35 2PZ 0.09054 -0.08377 -0.03509 -0.10810 0.13530 36 3S 0.62970 0.63576 0.16803 -0.37431 0.67398 37 3PX 0.83682 -0.05834 0.38584 0.30370 -0.71668 38 3PY -0.57746 0.41416 0.56029 -0.65832 0.29992 39 3PZ 0.37526 -0.53748 -0.21309 -0.42510 0.78902 40 4XX -0.01630 -0.00352 -0.00255 -0.01599 -0.00279 41 4YY 0.01247 0.00024 0.00102 0.01655 0.00546 42 4ZZ -0.00143 0.00337 0.00000 -0.00031 -0.00314 43 4XY 0.00304 0.01791 -0.00203 -0.01378 0.02019 44 4XZ -0.01331 0.00143 -0.01185 0.00063 -0.00546 45 4YZ 0.00723 0.00759 0.00009 -0.00066 -0.00213 46 4 C 1S 0.03150 -0.03251 0.01695 0.01961 -0.02571 47 2S -0.03200 0.04119 -0.03295 -0.01858 0.01823 48 2PX 0.20853 0.01781 0.13483 -0.01173 0.15857 49 2PY 0.13481 0.12823 -0.12563 -0.12309 0.07571 50 2PZ 0.09077 0.08299 -0.03404 0.10873 -0.13526 51 3S -0.61768 0.66492 -0.17168 -0.37776 0.66012 52 3PX 0.83724 0.04624 0.38473 -0.29482 0.71530 53 3PY 0.59197 0.40120 -0.56259 -0.65001 0.29164 54 3PZ 0.38024 0.53197 -0.20996 0.42925 -0.78709 55 4XX 0.01630 -0.00376 0.00247 -0.01613 -0.00268 56 4YY -0.01254 0.00026 -0.00093 0.01663 0.00546 57 4ZZ 0.00150 0.00322 -0.00004 -0.00025 -0.00319 58 4XY 0.00278 -0.01804 -0.00187 0.01366 -0.02029 59 4XZ 0.01324 0.00135 0.01188 0.00072 -0.00542 60 4YZ 0.00716 -0.00769 0.00019 0.00070 0.00206 61 5 C 1S 0.03654 0.00009 -0.00055 -0.04658 -0.00005 62 2S -0.02589 0.00007 0.00022 0.04781 -0.00026 63 2PX 0.10299 -0.00314 -0.00008 -0.28572 0.00072 64 2PY 0.00173 0.11069 0.07461 0.00155 0.26298 65 2PZ -0.00170 -0.24632 0.23416 0.00071 0.03403 66 3S -0.88911 -0.00238 0.01410 0.93485 0.00248 67 3PX 0.42766 -0.01109 -0.00431 -1.16725 -0.00140 68 3PY 0.00115 0.34937 0.17650 0.00801 1.36267 69 3PZ -0.00899 -0.90239 0.88500 0.00328 0.08122 70 4XX -0.01107 -0.00007 0.00004 -0.00649 -0.00003 71 4YY 0.01398 -0.00002 -0.00019 -0.01035 0.00008 72 4ZZ -0.00175 0.00015 0.00011 0.01686 -0.00011 73 4XY -0.00008 0.01248 -0.00563 0.00014 0.01975 74 4XZ 0.00001 -0.00756 0.00603 0.00004 0.00319 75 4YZ -0.02562 0.00018 0.00019 -0.00055 -0.00008 76 6 C 1S 0.03125 0.03099 -0.01650 0.02006 0.02612 77 2S -0.03201 -0.03953 0.03270 -0.01902 -0.01793 78 2PX 0.20554 -0.02018 -0.13685 -0.01329 -0.15938 79 2PY -0.13261 0.13371 -0.12410 0.12547 0.07510 80 2PZ -0.08722 0.08656 -0.03473 -0.10985 -0.13277 81 3S -0.61450 -0.63654 0.16225 -0.38713 -0.67339 82 3PX 0.82589 -0.05368 -0.39451 -0.30587 -0.71098 83 3PY -0.58865 0.41722 -0.55070 0.65809 0.29406 84 3PZ -0.36249 0.54778 -0.21238 -0.43745 -0.78225 85 4XX 0.01620 0.00360 -0.00271 -0.01592 0.00315 86 4YY -0.01237 -0.00021 0.00113 0.01644 -0.00557 87 4ZZ 0.00133 -0.00345 0.00017 -0.00023 0.00295 88 4XY -0.00297 -0.01807 -0.00197 -0.01405 -0.02014 89 4XZ -0.01309 0.00145 0.01200 -0.00081 -0.00571 90 4YZ 0.00737 0.00759 -0.00015 0.00062 -0.00220 91 7 H 1S 0.03456 0.06423 0.02574 -0.02154 0.08425 92 2S -0.25183 0.41318 0.73341 -0.25087 -0.30877 93 3PX 0.00586 -0.00322 0.00290 0.01165 -0.00676 94 3PY -0.00366 -0.00087 -0.00138 -0.00634 0.00080 95 3PZ 0.00023 -0.00460 0.00261 -0.00064 0.00180 96 8 H 1S 0.06724 0.00129 -0.03158 0.06034 -0.02622 97 2S 0.13236 -0.67777 -0.88831 0.54306 0.34747 98 3PX 0.00072 0.00030 0.00315 0.00517 0.00058 99 3PY -0.00692 0.00733 0.00131 0.00120 0.00718 100 3PZ 0.00088 0.00135 0.00057 0.00657 0.00260 101 9 H 1S 0.06769 -0.00253 0.03108 0.06050 0.02460 102 2S 0.14863 0.67337 0.89251 0.53170 -0.35381 103 3PX 0.00060 -0.00027 -0.00320 0.00517 -0.00071 104 3PY 0.00716 0.00722 0.00116 -0.00113 0.00720 105 3PZ -0.00084 0.00135 0.00053 -0.00655 0.00272 106 10 H 1S -0.01577 0.01537 -0.00374 -0.02481 -0.02765 107 2S -0.05789 0.69541 -0.37331 -0.41323 -0.67619 108 3PX 0.00676 -0.00297 -0.00485 0.00284 0.00166 109 3PY -0.00353 0.00339 -0.00166 0.00237 0.00369 110 3PZ -0.00187 0.00128 0.00224 0.00046 -0.00022 111 11 H 1S 0.01590 0.01604 0.00345 -0.02448 -0.02734 112 2S 0.07203 0.70586 0.36534 -0.41186 -0.67792 113 3PX 0.00681 0.00282 -0.00490 -0.00282 -0.00166 114 3PY 0.00361 0.00335 0.00162 0.00233 0.00364 115 3PZ -0.00188 -0.00117 0.00225 -0.00047 0.00023 116 12 H 1S -0.01574 -0.01617 0.00435 -0.02471 0.02675 117 2S -0.07250 -0.69448 0.37696 -0.40486 0.68537 118 3PX 0.00688 0.00282 0.00485 0.00280 -0.00163 119 3PY 0.00345 0.00336 -0.00165 -0.00226 0.00374 120 3PZ 0.00193 0.00116 0.00229 -0.00049 -0.00022 121 13 H 1S -0.03316 0.06446 -0.02592 -0.02163 0.08457 122 2S 0.26063 0.39525 -0.73367 -0.24375 -0.31115 123 3PX 0.00598 0.00308 0.00281 -0.01165 0.00675 124 3PY 0.00372 -0.00086 0.00135 -0.00641 0.00075 125 3PZ 0.00028 0.00466 0.00261 0.00064 -0.00173 126 14 H 1S -0.06741 0.00287 0.03201 0.05994 -0.02567 127 2S -0.14893 -0.66566 0.89412 0.53799 0.34762 128 3PX 0.00071 -0.00032 0.00313 -0.00521 -0.00067 129 3PY 0.00708 0.00726 -0.00130 0.00125 0.00719 130 3PZ 0.00089 -0.00140 0.00051 -0.00655 -0.00264 131 15 H 1S -0.06807 -0.00122 -0.03063 0.06010 0.02497 132 2S -0.14262 0.68019 -0.89282 0.53650 -0.35137 133 3PX 0.00064 0.00023 -0.00321 -0.00516 0.00061 134 3PY -0.00699 0.00730 -0.00120 -0.00118 0.00721 135 3PZ -0.00092 -0.00129 0.00059 0.00657 -0.00268 136 16 H 1S -0.03330 -0.06434 0.02645 -0.02280 -0.08406 137 2S 0.26157 -0.42368 0.73428 -0.24276 0.31481 138 3PX 0.00570 -0.00324 -0.00297 -0.01169 -0.00664 139 3PY -0.00359 -0.00091 0.00146 0.00632 0.00076 140 3PZ -0.00010 0.00462 0.00265 -0.00067 -0.00182 141 17 H 1S 0.03202 -0.06477 -0.02628 -0.02232 -0.08423 142 2S -0.26583 -0.41065 -0.73157 -0.23711 0.31642 143 3PX 0.00574 0.00310 -0.00290 0.01173 0.00661 144 3PY 0.00361 -0.00090 -0.00143 0.00642 0.00070 145 3PZ -0.00017 -0.00467 0.00267 0.00064 0.00176 146 18 H 1S 0.01586 -0.01565 -0.00462 -0.02464 0.02718 147 2S 0.06466 -0.68631 -0.37979 -0.40366 0.68417 148 3PX 0.00686 -0.00290 0.00482 -0.00272 0.00164 149 3PY -0.00334 0.00338 0.00166 -0.00231 0.00377 150 3PZ 0.00191 -0.00125 0.00230 0.00050 0.00020 41 42 43 44 45 V V V V V Eigenvalues -- 0.31819 0.34952 0.49901 0.52928 0.55488 1 1 C 1S -0.07218 -0.00668 0.00059 -0.00137 0.01628 2 2S 0.01007 0.01119 0.01718 0.08711 0.02330 3 2PX 0.04693 0.19826 0.30462 0.20258 -0.14725 4 2PY -0.11240 0.10293 0.14900 -0.19497 -0.33770 5 2PZ -0.08201 -0.12689 -0.09916 0.02949 -0.12657 6 3S 2.00895 0.20215 0.02406 -0.38493 -0.07144 7 3PX 0.62331 1.32121 -0.46094 -0.32170 -0.18580 8 3PY -1.14925 0.67482 -0.21189 0.38394 0.67631 9 3PZ -0.77304 -0.47765 0.03616 -0.00445 0.38452 10 4XX -0.00224 0.01051 0.03236 -0.03855 0.00673 11 4YY -0.01347 0.00961 -0.02834 -0.01275 0.04368 12 4ZZ 0.00959 -0.01552 0.00445 0.06077 -0.01591 13 4XY 0.00025 0.00389 -0.03179 0.01630 0.01857 14 4XZ 0.00838 0.01973 -0.03476 0.00636 -0.00919 15 4YZ -0.00940 0.00534 -0.00939 0.02325 0.02568 16 2 C 1S 0.06399 0.00040 -0.00008 -0.00019 -0.00057 17 2S 0.00168 0.00023 0.00055 -0.00043 -0.00227 18 2PX -0.13810 -0.00248 0.00117 -0.00213 -0.01070 19 2PY -0.00392 0.25705 -0.34856 -0.14113 0.23547 20 2PZ -0.00109 0.13251 -0.11019 0.23066 0.15529 21 3S -1.84388 -0.01240 -0.00113 -0.00023 0.00319 22 3PX -1.43631 -0.01734 -0.00120 0.00500 0.02557 23 3PY -0.02356 1.12324 0.34537 0.10935 -0.53078 24 3PZ -0.00783 0.73610 0.08917 -0.19228 -0.31618 25 4XX 0.00681 0.00009 0.00024 -0.00070 -0.00101 26 4YY 0.00994 -0.00009 -0.00033 -0.00015 -0.00151 27 4ZZ -0.01313 0.00000 0.00006 0.00026 0.00103 28 4XY 0.00024 -0.00076 -0.05558 0.04400 0.06871 29 4XZ 0.00016 -0.00988 -0.00033 -0.06118 0.02903 30 4YZ -0.00711 -0.00023 -0.00003 -0.00024 -0.00073 31 3 C 1S -0.07189 0.00500 -0.00055 0.00135 -0.01560 32 2S 0.00957 -0.01119 -0.01751 -0.08824 -0.02917 33 2PX 0.05079 -0.19634 -0.30473 -0.19991 0.15429 34 2PY 0.10768 0.10286 0.14653 -0.19834 -0.34964 35 2PZ 0.08277 -0.12631 -0.10017 0.02617 -0.13224 36 3S 2.00466 -0.15193 -0.02323 0.38390 0.06146 37 3PX 0.64439 -1.29952 0.46205 0.31631 0.16637 38 3PY 1.13035 0.68782 -0.20773 0.38889 0.67977 39 3PZ 0.77976 -0.46125 0.03688 -0.00408 0.38232 40 4XX -0.00177 -0.01094 -0.03199 0.03834 -0.00743 41 4YY -0.01348 -0.00972 0.02796 0.01245 -0.04312 42 4ZZ 0.00917 0.01588 -0.00449 -0.06075 0.01517 43 4XY -0.00019 0.00396 -0.03223 0.01654 0.02179 44 4XZ -0.00876 0.01946 -0.03501 0.00710 -0.00854 45 4YZ -0.00941 -0.00556 0.00921 -0.02321 -0.02685 46 4 C 1S 0.07214 -0.00507 -0.00057 -0.00133 0.01586 47 2S -0.00978 0.01104 -0.01740 0.08862 0.02580 48 2PX 0.05017 -0.19515 0.30429 -0.20163 0.15114 49 2PY -0.10827 -0.10371 0.14855 0.19711 0.34199 50 2PZ 0.08343 -0.12539 0.10001 0.02457 -0.13259 51 3S -2.00856 0.15469 -0.02308 -0.38361 -0.06325 52 3PX 0.64625 -1.29661 -0.46009 0.31970 0.17462 53 3PY -1.13058 -0.69376 -0.20941 -0.38722 -0.67741 54 3PZ 0.78491 -0.45903 -0.03688 -0.00130 0.38733 55 4XX 0.00188 0.01075 -0.03230 -0.03819 0.00694 56 4YY 0.01348 0.00984 0.02820 -0.01238 0.04424 57 4ZZ -0.00919 -0.01586 -0.00440 0.06070 -0.01613 58 4XY -0.00013 0.00400 0.03188 0.01624 0.01873 59 4XZ 0.00887 -0.01957 -0.03496 -0.00679 0.00901 60 4YZ -0.00944 -0.00573 -0.00945 -0.02304 -0.02610 61 5 C 1S -0.06391 -0.00039 0.00000 0.00018 0.00022 62 2S -0.00170 -0.00005 0.00071 0.00008 -0.00433 63 2PX -0.13777 -0.00218 -0.00054 -0.00127 0.00592 64 2PY 0.00117 -0.25735 -0.34754 0.14158 -0.23599 65 2PZ -0.00036 0.13223 0.10973 0.23078 0.15532 66 3S 1.84156 0.01166 -0.00094 0.00177 0.00631 67 3PX -1.43353 -0.01205 0.00146 0.00285 -0.00892 68 3PY 0.00568 -1.12061 0.34548 -0.10890 0.53087 69 3PZ -0.00306 0.73437 -0.08907 -0.19280 -0.31556 70 4XX -0.00675 -0.00003 -0.00006 0.00050 0.00013 71 4YY -0.00994 0.00017 0.00025 0.00052 -0.00108 72 4ZZ 0.01309 -0.00007 -0.00005 -0.00051 0.00032 73 4XY 0.00010 -0.00069 0.05551 0.04397 0.06889 74 4XZ -0.00004 0.00983 -0.00023 0.06121 -0.02898 75 4YZ -0.00709 -0.00019 -0.00019 -0.00010 -0.00020 76 6 C 1S 0.07192 0.00672 0.00064 0.00140 -0.01595 77 2S -0.00995 -0.01122 0.01742 -0.08700 -0.02637 78 2PX 0.04764 0.19859 -0.30479 0.20154 -0.15205 79 2PY 0.11213 -0.10125 0.14648 0.19605 0.34626 80 2PZ -0.08066 -0.12774 0.10068 0.03056 -0.12509 81 3S -2.00084 -0.20438 0.02426 0.38391 0.06988 82 3PX 0.62405 1.32227 0.46024 -0.32021 -0.17453 83 3PY 1.14956 -0.66591 -0.20688 -0.38443 -0.67948 84 3PZ -0.76472 -0.48094 -0.03755 -0.00752 0.37775 85 4XX 0.00219 -0.01059 0.03225 0.03849 -0.00706 86 4YY 0.01356 -0.00962 -0.02792 0.01286 -0.04272 87 4ZZ -0.00962 0.01556 0.00426 -0.06079 0.01502 88 4XY 0.00043 0.00387 0.03216 0.01651 0.02166 89 4XZ -0.00827 -0.01973 -0.03469 -0.00658 0.00854 90 4YZ -0.00939 0.00515 0.00905 0.02348 0.02648 91 7 H 1S -0.00087 -0.03130 -0.01745 0.15820 -0.01596 92 2S 0.28234 0.05695 0.04013 -0.00600 0.13342 93 3PX 0.00148 0.00020 0.02165 0.00618 0.01314 94 3PY 0.00707 0.00072 -0.00970 0.00829 0.02442 95 3PZ 0.01276 -0.00047 0.00400 -0.01136 0.02072 96 8 H 1S -0.02766 0.03654 -0.06709 0.21231 -0.02601 97 2S -0.20663 -0.21316 0.01202 -0.17041 0.02941 98 3PX -0.00623 -0.00182 0.00775 -0.00506 0.00942 99 3PY -0.00705 0.00318 0.01428 0.00470 -0.01668 100 3PZ -0.00587 0.00092 0.00540 -0.01016 -0.00922 101 9 H 1S -0.02685 -0.03623 0.06705 -0.21128 0.03426 102 2S -0.20868 0.20651 -0.01237 0.17132 -0.02755 103 3PX -0.00635 0.00172 -0.00771 0.00536 -0.00791 104 3PY 0.00683 0.00336 0.01431 0.00467 -0.01695 105 3PZ 0.00583 0.00103 0.00544 -0.01004 -0.00925 106 10 H 1S -0.10207 0.03534 -0.02345 -0.23490 0.13525 107 2S -0.15943 -0.21124 0.07262 0.01124 0.00409 108 3PX 0.00380 0.01550 0.00857 -0.00427 0.00500 109 3PY 0.00292 -0.00307 -0.00546 -0.01870 -0.01486 110 3PZ 0.00124 -0.00104 -0.00295 0.00490 0.00948 111 11 H 1S 0.10250 -0.03547 -0.02227 0.23415 -0.13965 112 2S 0.16466 0.20998 0.07178 -0.01142 -0.00321 113 3PX 0.00383 0.01548 -0.00867 -0.00439 0.00488 114 3PY -0.00288 0.00316 -0.00551 0.01865 0.01389 115 3PZ 0.00124 -0.00104 0.00293 0.00496 0.00938 116 12 H 1S -0.10204 -0.03780 0.02315 0.23305 -0.14248 117 2S -0.16466 0.20678 -0.07237 -0.00861 -0.00207 118 3PX 0.00415 -0.01541 -0.00853 0.00417 -0.00534 119 3PY -0.00280 -0.00324 -0.00552 -0.01878 -0.01385 120 3PZ -0.00115 -0.00108 -0.00288 0.00521 0.00952 121 13 H 1S 0.00021 0.03132 -0.01775 -0.15766 0.02712 122 2S -0.28257 -0.05705 0.04015 0.00572 -0.14377 123 3PX 0.00149 0.00015 -0.02155 0.00626 0.01345 124 3PY -0.00707 -0.00075 -0.00978 -0.00826 -0.02458 125 3PZ 0.01281 -0.00048 -0.00399 -0.01134 0.02108 126 14 H 1S 0.02775 -0.03653 -0.06756 -0.21246 0.03232 127 2S 0.20445 0.21451 0.01190 0.17052 -0.02880 128 3PX -0.00626 -0.00179 -0.00779 -0.00514 0.00860 129 3PY 0.00694 -0.00319 0.01420 -0.00463 0.01718 130 3PZ -0.00582 0.00091 -0.00539 -0.01018 -0.00938 131 15 H 1S 0.02657 0.03618 0.06685 0.21127 -0.02732 132 2S 0.20883 -0.20379 -0.01230 -0.17136 0.02776 133 3PX -0.00629 0.00177 0.00772 0.00527 -0.00865 134 3PY -0.00693 -0.00329 0.01437 -0.00473 0.01656 135 3PZ 0.00585 0.00104 -0.00543 -0.01002 -0.00912 136 16 H 1S 0.00131 -0.03263 0.01765 0.15862 -0.01487 137 2S -0.28786 0.05112 -0.03988 -0.00702 0.13187 138 3PX 0.00166 -0.00010 0.02160 -0.00611 -0.01305 139 3PY 0.00702 -0.00065 -0.00965 -0.00816 -0.02453 140 3PZ -0.01271 -0.00073 -0.00404 -0.01153 0.02047 141 17 H 1S -0.00058 0.03221 0.01732 -0.15839 0.02621 142 2S 0.28628 -0.05134 -0.03923 0.00686 -0.14298 143 3PX 0.00160 -0.00008 -0.02151 -0.00609 -0.01341 144 3PY -0.00701 0.00062 -0.00981 0.00821 0.02467 145 3PZ -0.01275 -0.00073 0.00394 -0.01146 0.02089 146 18 H 1S 0.10154 0.03794 0.02294 -0.23391 0.13833 147 2S 0.16163 -0.20855 -0.07242 0.00882 0.00216 148 3PX 0.00416 -0.01540 0.00858 0.00404 -0.00538 149 3PY 0.00281 0.00316 -0.00549 0.01885 0.01479 150 3PZ -0.00116 -0.00107 0.00288 0.00511 0.00968 46 47 48 49 50 V V V V V Eigenvalues -- 0.55827 0.56365 0.58339 0.58390 0.64930 1 1 C 1S 0.00303 -0.00126 -0.00487 -0.01727 0.01622 2 2S -0.08786 -0.04033 0.03193 -0.02462 -0.21163 3 2PX -0.02216 0.13652 -0.22499 -0.20531 0.12946 4 2PY 0.21262 0.18009 -0.13496 0.05702 0.35453 5 2PZ 0.10622 0.19889 0.10457 0.41121 0.05885 6 3S -0.08015 -0.33605 0.02327 -0.36649 0.64222 7 3PX -0.05637 -0.39486 0.20639 0.36276 -0.12047 8 3PY -0.09296 -0.33029 0.07202 -0.24484 -0.83244 9 3PZ -0.12482 -0.14405 -0.39509 -0.78496 -0.25528 10 4XX -0.02044 -0.03264 -0.02212 -0.03669 -0.03260 11 4YY 0.02234 -0.03709 0.02667 -0.04381 0.04140 12 4ZZ -0.02017 0.03716 0.00195 0.02127 -0.01093 13 4XY -0.07167 -0.00288 0.00820 -0.01264 0.02555 14 4XZ 0.00734 -0.00646 0.03058 0.05922 0.01818 15 4YZ -0.02272 -0.02474 0.00126 -0.01069 0.01531 16 2 C 1S -0.00392 -0.02031 0.01880 0.01079 -0.02545 17 2S -0.17182 0.01403 -0.05343 -0.02889 0.28540 18 2PX -0.35570 -0.41922 0.03350 0.02077 0.49613 19 2PY -0.00862 -0.00121 0.14031 -0.23677 0.00054 20 2PZ -0.00256 -0.00298 -0.03585 0.06463 -0.00062 21 3S 0.17323 -0.39461 -0.03229 -0.02158 -1.10514 22 3PX 0.63197 0.77510 -0.47332 -0.27629 -1.52444 23 3PY 0.01961 0.00170 -0.30857 0.52084 -0.00296 24 3PZ 0.00613 0.00427 0.01318 -0.02602 0.00188 25 4XX -0.00150 -0.05858 0.01284 0.00694 0.04260 26 4YY -0.07016 -0.03932 0.02711 0.01632 -0.05065 27 4ZZ 0.02323 0.04289 -0.02651 -0.01520 0.00847 28 4XY -0.00140 -0.00084 0.00719 -0.01164 0.00050 29 4XZ -0.00091 0.00081 0.03100 -0.05318 0.00010 30 4YZ -0.02790 -0.03088 -0.01090 -0.00647 -0.03860 31 3 C 1S 0.00401 -0.00130 -0.01760 0.00410 0.01619 32 2S -0.08499 -0.03895 -0.00620 0.04201 -0.21163 33 2PX -0.02492 0.14047 -0.28975 -0.09174 0.13349 34 2PY -0.19527 -0.17268 0.01072 0.14520 -0.35597 35 2PZ -0.09520 -0.19847 -0.40880 0.11002 -0.05607 36 3S -0.07924 -0.34190 -0.30298 0.19640 0.64505 37 3PX -0.07218 -0.40026 0.42056 -0.00195 -0.12635 38 3PY 0.05793 0.31258 0.18962 -0.17979 0.83737 39 3PZ 0.10175 0.13991 0.87943 -0.04032 0.25177 40 4XX -0.02031 -0.03316 -0.04265 -0.00093 -0.03233 41 4YY 0.02617 -0.03685 -0.02436 0.04349 0.04124 42 4ZZ -0.02133 0.03758 0.01848 -0.00767 -0.01087 43 4XY 0.07048 0.00278 0.00834 -0.01477 -0.02604 44 4XZ -0.00603 0.00584 -0.06718 0.00287 -0.01832 45 4YZ -0.02117 -0.02406 -0.00949 0.00626 0.01527 46 4 C 1S 0.00346 0.00107 -0.01733 0.00414 0.01662 47 2S -0.08657 0.03928 -0.00662 0.04262 -0.21424 48 2PX 0.02198 0.13949 0.29129 0.09394 -0.12886 49 2PY -0.20853 0.17338 0.01571 0.15037 -0.35896 50 2PZ 0.09942 -0.19663 0.40954 -0.11314 0.05909 51 3S -0.06735 0.33914 -0.30520 0.20080 0.65563 52 3PX 0.05773 -0.40067 -0.41655 -0.00038 0.11724 53 3PY 0.08720 -0.31164 0.17934 -0.18778 0.84483 54 3PZ -0.11898 0.13830 -0.87680 0.04451 -0.25844 55 4XX -0.01953 0.03327 -0.04280 -0.00069 -0.03204 56 4YY 0.02426 0.03572 -0.02426 0.04428 0.04145 57 4ZZ -0.02121 -0.03711 0.01879 -0.00821 -0.01102 58 4XY -0.07144 0.00304 -0.00821 0.01466 0.02572 59 4XZ -0.00643 -0.00598 -0.06694 0.00294 -0.01809 60 4YZ 0.02204 -0.02424 0.00897 -0.00677 -0.01563 61 5 C 1S -0.00379 0.02033 0.01860 0.01102 -0.02573 62 2S -0.17105 -0.01310 -0.05295 -0.02901 0.28831 63 2PX 0.35133 -0.42165 -0.03234 -0.02409 -0.50105 64 2PY 0.00134 0.00428 0.13857 -0.23743 -0.00164 65 2PZ -0.00440 0.00007 0.03793 -0.06384 0.00248 66 3S 0.17193 0.39499 -0.03569 -0.01844 -1.11569 67 3PX -0.62225 0.77819 0.47028 0.28347 1.53737 68 3PY -0.00319 -0.00702 -0.30007 0.52565 0.00381 69 3PZ 0.00825 -0.00066 -0.01855 0.02379 -0.00623 70 4XX -0.00108 0.05850 0.01258 0.00716 0.04250 71 4YY -0.06992 0.04000 0.02683 0.01680 -0.05074 72 4ZZ 0.02295 -0.04309 -0.02636 -0.01534 0.00862 73 4XY -0.00095 -0.00117 -0.00637 0.01228 0.00022 74 4XZ 0.00032 -0.00025 0.03071 -0.05344 -0.00001 75 4YZ 0.02764 -0.03120 0.01127 0.00584 0.03864 76 6 C 1S 0.00371 0.00138 -0.00497 -0.01733 0.01645 77 2S -0.08710 0.04166 0.03086 -0.02431 -0.21448 78 2PX 0.02880 0.13715 0.22335 0.20581 -0.13027 79 2PY 0.19836 -0.18399 -0.12765 0.06055 0.35782 80 2PZ -0.09933 0.20223 -0.10719 -0.40996 -0.05936 81 3S -0.07720 0.33864 0.02251 -0.36135 0.65413 82 3PX 0.05999 -0.39579 -0.20750 -0.36858 0.11971 83 3PY -0.06526 0.33471 0.05868 -0.25250 -0.84378 84 3PZ 0.10851 -0.14815 0.40021 0.78646 0.25918 85 4XX -0.02056 0.03300 -0.02219 -0.03622 -0.03215 86 4YY 0.02476 0.03766 0.02595 -0.04363 0.04120 87 4ZZ -0.02092 -0.03731 0.00221 0.02080 -0.01112 88 4XY 0.07055 -0.00380 -0.00836 0.01264 -0.02611 89 4XZ 0.00702 0.00615 0.03066 0.05939 0.01817 90 4YZ 0.02150 -0.02477 -0.00064 0.01084 -0.01529 91 7 H 1S 0.28362 -0.03232 0.02670 -0.02903 0.09734 92 2S -0.26159 0.10060 0.05945 -0.09294 0.19678 93 3PX -0.00489 0.01626 -0.00344 0.01256 -0.00504 94 3PY -0.00428 -0.00040 0.01763 -0.01399 0.00773 95 3PZ -0.00436 0.01286 0.02162 -0.00146 -0.00658 96 8 H 1S 0.16514 0.09295 -0.14233 0.18759 -0.09754 97 2S -0.00489 0.06795 -0.04883 -0.07998 -0.38694 98 3PX 0.01256 0.03484 -0.00816 -0.02178 -0.01047 99 3PY 0.00160 -0.00343 -0.02478 -0.00691 -0.00367 100 3PZ 0.00051 -0.00673 -0.00444 -0.01188 0.00025 101 9 H 1S 0.16040 0.09859 0.09377 -0.21820 -0.09833 102 2S -0.00370 0.06601 -0.09446 -0.00109 -0.38728 103 3PX 0.01316 0.03471 -0.02330 0.00373 -0.01038 104 3PY -0.00071 0.00369 0.01789 0.01823 0.00352 105 3PZ -0.00026 0.00703 0.01235 -0.00194 -0.00030 106 10 H 1S -0.04634 -0.17906 0.07005 0.21107 0.07789 107 2S 0.04422 0.03893 0.16565 0.06065 0.08439 108 3PX -0.00689 -0.02087 -0.00477 -0.02962 -0.01200 109 3PY -0.02173 0.00955 0.00282 -0.00479 0.01061 110 3PZ 0.01153 -0.00642 0.00760 0.03504 -0.00551 111 11 H 1S -0.03982 0.17762 0.06767 0.21242 0.07687 112 2S 0.04410 -0.03903 0.16599 0.05982 0.08284 113 3PX 0.00670 -0.02115 0.00488 0.02941 0.01196 114 3PY -0.02245 -0.00950 0.00307 -0.00445 0.01058 115 3PZ -0.01206 -0.00611 -0.00751 -0.03501 0.00547 116 12 H 1S -0.04454 -0.17642 0.21791 -0.04579 0.07791 117 2S 0.04809 0.03880 0.13371 0.11523 0.08409 118 3PX -0.00653 -0.02097 -0.02784 0.01057 -0.01194 119 3PY 0.02235 -0.00914 0.00248 -0.00514 -0.01077 120 3PZ -0.01164 0.00596 -0.03409 0.01084 0.00586 121 13 H 1S 0.28379 0.02978 0.02629 -0.02848 0.09801 122 2S -0.25545 -0.09680 0.05783 -0.09536 0.19781 123 3PX 0.00446 0.01646 0.00347 -0.01217 0.00511 124 3PY -0.00326 0.00085 0.01733 -0.01421 0.00791 125 3PZ 0.00362 0.01270 -0.02148 0.00180 0.00658 126 14 H 1S 0.16281 -0.09685 -0.14251 0.18662 -0.09905 127 2S -0.00430 -0.06749 -0.04808 -0.08081 -0.38826 128 3PX -0.01266 0.03485 0.00806 0.02225 0.01048 129 3PY 0.00088 0.00347 -0.02461 -0.00660 -0.00365 130 3PZ -0.00016 -0.00695 0.00429 0.01165 -0.00037 131 15 H 1S 0.16099 -0.09735 0.09473 -0.21895 -0.09851 132 2S -0.00575 -0.06532 -0.09367 -0.00224 -0.39007 133 3PX -0.01249 0.03487 0.02292 -0.00344 0.01047 134 3PY -0.00145 -0.00365 0.01824 0.01827 0.00370 135 3PZ 0.00074 0.00678 -0.01257 0.00194 0.00026 136 16 H 1S 0.28359 0.02931 -0.00930 0.03114 0.09727 137 2S -0.25756 -0.10155 -0.05321 0.10156 0.19724 138 3PX 0.00522 0.01652 -0.00920 0.00912 0.00508 139 3PY 0.00370 0.00035 0.00340 -0.02234 -0.00775 140 3PZ -0.00423 -0.01312 0.00930 0.01954 -0.00653 141 17 H 1S 0.28295 -0.03207 -0.00915 0.03014 0.09672 142 2S -0.25172 0.10216 -0.05621 0.10120 0.19415 143 3PX -0.00455 0.01681 0.00889 -0.00897 -0.00514 144 3PY 0.00274 0.00009 0.00378 -0.02211 -0.00768 145 3PZ 0.00328 -0.01303 -0.00898 -0.01957 0.00655 146 18 H 1S -0.04875 0.17844 0.21736 -0.04250 0.07717 147 2S 0.04687 -0.04045 0.13408 0.11489 0.08188 148 3PX 0.00642 -0.02084 0.02800 -0.01077 0.01193 149 3PY 0.02185 0.00886 0.00287 -0.00503 -0.01060 150 3PZ 0.01131 0.00611 0.03420 -0.01074 -0.00577 51 52 53 54 55 V V V V V Eigenvalues -- 0.66433 0.66792 0.69824 0.71306 0.72547 1 1 C 1S -0.03617 0.03488 -0.00339 0.00526 -0.02082 2 2S 0.25584 -0.30443 -0.07552 -0.02925 0.12427 3 2PX 0.21044 -0.23786 -0.34921 -0.44639 -0.25436 4 2PY -0.11417 0.32903 0.01126 -0.27120 -0.19667 5 2PZ -0.31441 0.24222 -0.34449 0.14540 -0.11448 6 3S -0.84878 1.19063 0.11657 0.23954 -0.67978 7 3PX -0.36996 0.61290 0.85791 1.02284 0.70014 8 3PY 0.31093 -0.94882 -0.13594 0.71047 0.57826 9 3PZ 0.65058 -0.64020 0.96235 -0.35283 0.66379 10 4XX -0.03802 0.03114 -0.03559 0.02607 -0.00713 11 4YY 0.01656 -0.00205 0.03573 -0.03493 -0.02537 12 4ZZ -0.00145 -0.01339 -0.01063 0.01578 0.00700 13 4XY -0.02813 0.01491 -0.01906 -0.00921 -0.01767 14 4XZ 0.01449 -0.01680 0.00427 -0.03392 -0.02197 15 4YZ -0.00936 0.01585 0.00391 -0.01661 0.00814 16 2 C 1S -0.00010 -0.03125 0.02533 0.02702 -0.00019 17 2S 0.00006 0.29269 -0.23272 -0.16164 0.00194 18 2PX 0.00095 0.42075 0.12467 -0.23719 -0.00002 19 2PY -0.47927 0.00140 -0.00852 -0.00061 -0.58367 20 2PZ -0.14314 -0.00061 -0.00438 0.00091 -0.04166 21 3S -0.00003 -1.07945 0.91449 0.97981 -0.00922 22 3PX 0.00149 -1.11358 -0.68983 0.75611 0.00273 23 3PY 0.79286 -0.00418 0.01872 0.00315 1.56608 24 3PZ 0.12576 0.00056 0.01035 -0.00338 0.00058 25 4XX -0.00025 -0.03201 0.07240 -0.02185 -0.00107 26 4YY 0.00002 -0.01157 -0.01679 0.04740 0.00073 27 4ZZ 0.00010 0.02931 -0.02927 0.00944 0.00002 28 4XY 0.03082 -0.00027 0.00074 -0.00020 0.05640 29 4XZ 0.02922 0.00002 0.00059 0.00006 0.02070 30 4YZ -0.00010 -0.01176 0.01948 0.01230 -0.00013 31 3 C 1S 0.03634 0.03501 -0.00273 0.00510 0.02062 32 2S -0.25645 -0.30425 -0.07861 -0.02960 -0.12058 33 2PX -0.20742 -0.23590 -0.34319 -0.44601 0.26203 34 2PY -0.11449 -0.32712 -0.01780 0.26932 -0.19426 35 2PZ -0.31876 -0.24432 0.34429 -0.14602 -0.12071 36 3S 0.84716 1.19110 0.14661 0.24284 0.66868 37 3PX 0.36178 0.60593 0.84275 1.02589 -0.72261 38 3PY 0.30695 0.94211 0.15176 -0.70579 0.57151 39 3PZ 0.65934 0.64399 -0.96178 0.35788 0.68283 40 4XX 0.03821 0.03147 -0.03476 0.02542 0.00785 41 4YY -0.01709 -0.00209 0.03623 -0.03478 0.02437 42 4ZZ 0.00176 -0.01339 -0.01057 0.01609 -0.00678 43 4XY -0.02763 -0.01469 0.01743 0.00966 -0.01823 44 4XZ 0.01452 0.01691 -0.00409 0.03410 -0.02199 45 4YZ 0.00936 0.01606 0.00481 -0.01651 -0.00807 46 4 C 1S -0.03634 -0.03477 -0.00286 -0.00515 0.02070 47 2S 0.25631 0.30197 -0.07745 0.02952 -0.12078 48 2PX -0.20966 -0.23848 0.34471 -0.44420 -0.26035 49 2PY 0.11293 0.32205 -0.01656 -0.27204 -0.19454 50 2PZ -0.31635 -0.24344 -0.34585 -0.14659 0.12123 51 3S -0.84745 -1.18346 0.14268 -0.24207 0.66989 52 3PX 0.36762 0.61222 -0.84736 1.02119 0.71831 53 3PY -0.30454 -0.93056 0.14977 0.71252 0.57220 54 3PZ 0.65328 0.64148 0.96447 0.35946 -0.68466 55 4XX -0.03785 -0.03167 -0.03447 -0.02550 0.00771 56 4YY 0.01661 0.00261 0.03586 0.03470 0.02470 57 4ZZ -0.00180 0.01315 -0.01059 -0.01599 -0.00687 58 4XY -0.02786 -0.01481 -0.01804 0.00945 0.01793 59 4XZ -0.01455 -0.01726 -0.00414 -0.03412 -0.02197 60 4YZ 0.00942 0.01587 -0.00459 -0.01669 0.00795 61 5 C 1S -0.00002 0.03108 0.02536 -0.02689 -0.00016 62 2S 0.00141 -0.29070 -0.23271 0.16057 0.00156 63 2PX -0.00092 0.41623 -0.12496 -0.23648 0.00236 64 2PY 0.48032 -0.00010 -0.00519 -0.00204 -0.58326 65 2PZ -0.14351 -0.00111 0.00358 0.00183 0.04185 66 3S -0.00672 1.07053 0.91511 -0.97517 -0.00666 67 3PX 0.00415 -1.09754 0.69100 0.75545 -0.01008 68 3PY -0.79486 0.00115 0.01349 0.00389 1.56664 69 3PZ 0.12715 0.00140 -0.01074 -0.00695 -0.00185 70 4XX -0.00044 0.03258 0.07235 0.02199 -0.00046 71 4YY 0.00018 0.01090 -0.01665 -0.04732 0.00028 72 4ZZ 0.00025 -0.02923 -0.02925 -0.00957 -0.00006 73 4XY 0.03089 -0.00017 -0.00018 0.00009 -0.05634 74 4XZ -0.02919 0.00005 0.00048 -0.00002 0.02052 75 4YZ -0.00014 -0.01134 -0.01953 0.01218 0.00034 76 6 C 1S 0.03626 -0.03471 -0.00314 -0.00533 -0.02073 77 2S -0.25605 0.30213 -0.07754 0.02951 0.12337 78 2PX 0.20736 -0.23602 0.35017 -0.44610 0.25705 79 2PY 0.11650 -0.32712 0.01156 0.26737 -0.19592 80 2PZ -0.31585 0.24072 0.34149 0.14657 0.11317 81 3S 0.85106 -1.18636 0.12566 -0.24280 -0.67553 82 3PX -0.36227 0.60618 -0.86014 1.02255 -0.70953 83 3PY -0.31531 0.94526 -0.13645 -0.70156 0.57749 84 3PZ 0.65455 -0.63513 -0.95561 -0.35621 -0.65876 85 4XX 0.03843 -0.03186 -0.03562 -0.02611 -0.00709 86 4YY -0.01672 0.00281 0.03595 0.03495 -0.02523 87 4ZZ 0.00139 0.01323 -0.01058 -0.01592 0.00693 88 4XY -0.02778 0.01465 0.01837 -0.00932 0.01786 89 4XZ -0.01452 0.01704 0.00412 0.03392 -0.02200 90 4YZ -0.00942 0.01593 -0.00392 -0.01623 -0.00835 91 7 H 1S 0.03717 0.06634 0.08448 0.03566 0.23109 92 2S 0.15889 0.25464 0.20908 0.02215 -0.01697 93 3PX 0.00528 0.00353 0.02649 -0.01587 -0.00863 94 3PY -0.01180 0.01236 0.01035 -0.00470 -0.02318 95 3PZ 0.00239 0.00132 -0.00518 -0.00673 0.00008 96 8 H 1S -0.08184 -0.03798 0.00068 0.15648 -0.02086 97 2S 0.02775 -0.16252 -0.26218 0.20603 0.18862 98 3PX 0.01219 0.00330 -0.04267 -0.00355 0.00832 99 3PY -0.00231 -0.01139 0.02533 -0.01956 -0.01256 100 3PZ 0.00114 0.00466 0.00454 0.00299 -0.01227 101 9 H 1S 0.08264 -0.03763 0.00407 0.15673 0.02006 102 2S -0.02641 -0.16185 -0.26363 0.20370 -0.18179 103 3PX -0.01192 0.00315 -0.04262 -0.00378 -0.00745 104 3PY -0.00206 0.01151 -0.02590 0.01947 -0.01208 105 3PZ 0.00119 -0.00458 -0.00434 -0.00309 -0.01206 106 10 H 1S 0.16184 -0.10028 -0.04280 -0.05035 -0.12294 107 2S 0.19853 -0.21339 -0.47482 -0.03717 -0.31822 108 3PX 0.00987 -0.00318 0.00609 -0.01156 0.01435 109 3PY 0.00485 -0.00936 -0.00500 0.00548 0.00804 110 3PZ -0.00119 0.00749 -0.04142 0.00047 -0.00311 111 11 H 1S -0.16170 0.10096 -0.04392 0.04976 -0.12312 112 2S -0.19583 0.21513 -0.47738 0.03645 -0.31909 113 3PX 0.00995 -0.00310 -0.00588 -0.01157 -0.01439 114 3PY -0.00480 0.00937 -0.00526 -0.00566 0.00802 115 3PZ -0.00138 0.00756 0.04142 0.00043 0.00310 116 12 H 1S -0.16248 -0.09975 -0.04233 -0.04978 0.12338 117 2S -0.19486 -0.21390 -0.48031 -0.03860 0.33031 118 3PX -0.01010 -0.00320 0.00554 -0.01165 -0.01431 119 3PY 0.00483 0.00943 0.00495 -0.00570 0.00791 120 3PZ -0.00147 -0.00756 0.04191 -0.00032 -0.00409 121 13 H 1S -0.03754 -0.06416 0.08431 -0.03593 0.23213 122 2S -0.15983 -0.25401 0.21092 -0.01990 -0.01890 123 3PX 0.00542 0.00369 -0.02642 -0.01595 0.00883 124 3PY 0.01184 -0.01232 0.01055 0.00472 -0.02324 125 3PZ 0.00231 0.00144 0.00515 -0.00675 0.00002 126 14 H 1S 0.08163 0.03683 0.00017 -0.15668 -0.01991 127 2S -0.02681 0.15826 -0.26192 -0.20557 0.18777 128 3PX 0.01190 0.00343 0.04252 -0.00352 -0.00810 129 3PY 0.00230 0.01133 0.02549 0.01961 -0.01264 130 3PZ 0.00112 0.00462 -0.00469 0.00304 0.01223 131 15 H 1S -0.08234 0.03775 0.00475 -0.15642 0.02010 132 2S 0.02640 0.15693 -0.26425 -0.20459 -0.18085 133 3PX -0.01211 0.00339 0.04282 -0.00362 0.00754 134 3PY 0.00212 -0.01146 -0.02560 -0.01954 -0.01204 135 3PZ 0.00121 -0.00464 0.00419 -0.00307 0.01205 136 16 H 1S 0.03743 -0.06389 0.08408 -0.03496 -0.23376 137 2S 0.15980 -0.25705 0.20624 -0.02389 0.01563 138 3PX -0.00541 0.00387 -0.02672 -0.01599 -0.00838 139 3PY 0.01179 0.01237 -0.01061 -0.00453 -0.02304 140 3PZ 0.00248 -0.00134 -0.00482 0.00664 -0.00009 141 17 H 1S -0.03694 0.06596 0.08377 0.03523 -0.23446 142 2S -0.16151 0.25822 0.20660 0.02283 0.01514 143 3PX -0.00555 0.00395 0.02671 -0.01592 0.00852 144 3PY -0.01171 -0.01246 -0.01079 0.00447 -0.02303 145 3PZ 0.00246 -0.00140 0.00477 0.00663 0.00001 146 18 H 1S 0.16274 0.10032 -0.04179 0.05020 0.12371 147 2S 0.19778 0.21509 -0.47884 0.03693 0.32969 148 3PX -0.00997 -0.00291 -0.00573 -0.01168 0.01430 149 3PY -0.00484 -0.00945 0.00472 0.00563 0.00795 150 3PZ -0.00117 -0.00753 -0.04190 -0.00047 0.00409 56 57 58 59 60 V V V V V Eigenvalues -- 0.76619 0.77651 0.80977 0.81033 0.82375 1 1 C 1S 0.00458 0.00492 -0.00157 0.00876 0.01739 2 2S -0.06459 -0.02751 -0.04595 -0.11960 -0.07495 3 2PX 0.05447 -0.43161 -0.00259 0.16242 0.11273 4 2PY 0.07565 -0.14529 -0.07144 -0.27026 -0.20139 5 2PZ -0.21773 0.02977 0.07166 0.24112 -0.16710 6 3S 0.69967 0.04841 0.08781 0.28190 0.28372 7 3PX -0.06330 1.66105 0.22322 -0.46671 -0.22158 8 3PY -0.24208 0.64855 0.88956 0.55669 0.22637 9 3PZ 1.15405 -0.38305 -0.13094 -0.43630 0.03198 10 4XX 0.02564 0.03809 -0.00623 -0.00069 -0.01418 11 4YY -0.02356 -0.05010 -0.06417 0.07785 -0.01428 12 4ZZ 0.01692 0.01765 0.05399 -0.06819 0.06651 13 4XY 0.00161 -0.02960 0.04133 -0.06899 -0.04050 14 4XZ -0.00639 -0.00940 0.00538 -0.01288 0.03397 15 4YZ 0.05147 -0.00335 0.07387 -0.01873 0.01754 16 2 C 1S 0.00015 0.00019 -0.02865 0.00224 0.01741 17 2S -0.00283 0.00104 0.03034 -0.00229 0.01125 18 2PX 0.00040 0.00024 0.01303 -0.00240 0.17418 19 2PY 0.03316 -0.38128 -0.01014 -0.11490 -0.00062 20 2PZ 0.61391 -0.27683 0.02479 0.33706 0.00151 21 3S 0.00377 -0.00930 0.89191 -0.07554 -0.03206 22 3PX -0.00911 -0.00755 0.26988 -0.02228 0.10706 23 3PY 0.04825 1.65917 0.02764 0.16821 0.00141 24 3PZ -1.96584 0.88674 -0.04382 -0.59569 -0.00207 25 4XX 0.00046 -0.00048 -0.01533 0.00107 0.01293 26 4YY -0.00062 -0.00011 0.09574 -0.00790 -0.00537 27 4ZZ -0.00006 0.00077 -0.10060 0.00815 0.03420 28 4XY 0.00072 0.04615 -0.00197 -0.02056 0.00026 29 4XZ -0.04356 -0.04201 0.00593 0.08044 0.00000 30 4YZ -0.00016 0.00019 -0.03361 0.00369 -0.07294 31 3 C 1S -0.00475 -0.00496 -0.00334 -0.00877 0.01738 32 2S 0.06110 0.02845 -0.02199 0.12755 -0.07263 33 2PX -0.06137 0.43098 -0.02163 -0.15998 0.10651 34 2PY 0.07000 -0.14451 0.02814 -0.28320 0.19271 35 2PZ -0.21194 0.03126 -0.03891 0.24524 0.17409 36 3S -0.69541 -0.03835 0.03302 -0.29871 0.26839 37 3PX 0.07992 -1.65786 0.26963 0.42376 -0.21018 38 3PY -0.22619 0.65547 -0.78270 0.70145 -0.20392 39 3PZ 1.13364 -0.38370 0.06904 -0.44625 -0.04635 40 4XX -0.02701 -0.03668 -0.00594 0.00254 -0.01481 41 4YY 0.02398 0.05057 -0.07532 -0.06701 -0.01500 42 4ZZ -0.01684 -0.01904 0.06331 0.05763 0.06763 43 4XY 0.00126 -0.02968 -0.05212 -0.06160 0.03906 44 4XZ -0.00579 -0.00931 -0.00767 -0.01139 -0.03492 45 4YZ -0.05167 0.00222 0.07545 0.00549 0.01639 46 4 C 1S -0.00468 0.00500 0.00181 -0.00915 0.01739 47 2S 0.06042 -0.02869 0.04275 0.12227 -0.07280 48 2PX 0.06423 0.42836 0.00500 0.16311 -0.10740 49 2PY 0.07291 0.14569 -0.07286 -0.27275 0.19412 50 2PZ 0.21238 0.03041 -0.07660 -0.23348 -0.17187 51 3S -0.69655 0.04453 -0.08327 -0.28905 0.26918 52 3PX -0.09332 -1.65026 0.19426 -0.46821 0.20624 53 3PY -0.23991 -0.66248 0.88416 0.55701 -0.21006 54 3PZ -1.13655 -0.37313 0.13385 0.42461 0.03970 55 4XX -0.02635 0.03748 0.00668 0.00112 -0.01437 56 4YY 0.02348 -0.05110 0.06309 -0.07772 -0.01506 57 4ZZ -0.01706 0.01890 -0.05332 0.06700 0.06724 58 4XY -0.00174 -0.02916 -0.04143 0.06941 -0.03947 59 4XZ -0.00611 0.00966 0.00549 -0.01229 -0.03466 60 4YZ 0.05152 0.00205 0.07361 -0.01752 -0.01624 61 5 C 1S 0.00004 -0.00031 0.02859 -0.00240 0.01743 62 2S -0.00332 -0.00070 -0.02987 0.00175 0.01149 63 2PX -0.00263 -0.00072 0.01334 -0.00014 -0.17434 64 2PY 0.03711 0.38085 -0.00792 -0.11436 0.00011 65 2PZ -0.61547 -0.27043 -0.03228 -0.33743 -0.00248 66 3S 0.01061 0.00778 -0.89131 0.07393 -0.03321 67 3PX 0.01182 -0.00435 0.26948 -0.02140 -0.10677 68 3PY 0.03258 -1.65937 0.00234 0.16739 -0.00568 69 3PZ 1.97170 0.86673 0.05894 0.59881 0.00936 70 4XX 0.00039 -0.00009 0.01522 -0.00123 0.01299 71 4YY -0.00034 0.00053 -0.09570 0.00792 -0.00552 72 4ZZ -0.00037 -0.00082 0.10062 -0.00867 0.03435 73 4XY -0.00037 0.04586 0.00201 0.02062 0.00028 74 4XZ -0.04321 0.04224 0.00793 0.08039 -0.00010 75 4YZ 0.00002 -0.00008 -0.03404 0.00208 0.07279 76 6 C 1S 0.00449 -0.00507 0.00302 0.00839 0.01746 77 2S -0.06440 0.02889 0.02642 -0.12606 -0.07469 78 2PX -0.05940 -0.43222 -0.02828 -0.15850 -0.11276 79 2PY 0.07546 0.14269 0.02846 -0.27866 -0.20103 80 2PZ 0.21916 0.02764 0.03283 -0.24978 0.16746 81 3S 0.69854 -0.05705 -0.04237 0.29423 0.28166 82 3PX 0.07776 1.66455 0.29540 0.42238 0.22833 83 3PY -0.23956 -0.63602 -0.78997 0.69468 0.22130 84 3PZ -1.15912 -0.37489 -0.06778 0.45194 -0.03552 85 4XX 0.02548 -0.03793 0.00556 -0.00241 -0.01442 86 4YY -0.02299 0.04988 0.07626 0.06692 -0.01372 87 4ZZ 0.01633 -0.01794 -0.06405 -0.05836 0.06632 88 4XY -0.00161 -0.03026 0.05150 0.06100 0.04040 89 4XZ -0.00580 0.00913 -0.00770 -0.01182 0.03442 90 4YZ -0.05187 -0.00265 0.07647 0.00668 -0.01741 91 7 H 1S 0.09224 -0.00817 -0.45039 -0.19320 0.20457 92 2S -0.25108 -0.11764 0.18096 0.87717 -0.28559 93 3PX 0.01123 0.03179 -0.00423 0.02115 -0.02203 94 3PY -0.00839 -0.02557 0.01276 0.04185 -0.02012 95 3PZ 0.02770 0.00004 -0.01020 -0.00089 0.01871 96 8 H 1S 0.13353 0.19729 -0.27636 -0.14799 0.30332 97 2S 0.63704 -0.28758 0.23645 0.54201 -0.13458 98 3PX 0.01979 -0.02304 -0.00319 0.01499 -0.00242 99 3PY 0.00993 -0.01811 -0.02814 0.01917 -0.01673 100 3PZ -0.03863 0.00295 -0.03375 -0.02078 0.02524 101 9 H 1S -0.13331 -0.19474 -0.25362 0.18756 0.30047 102 2S -0.64372 0.28699 0.15141 -0.57039 -0.13547 103 3PX -0.02050 0.02340 -0.00536 -0.01414 -0.00221 104 3PY 0.00931 -0.01845 0.03051 0.01403 0.01702 105 3PZ -0.03862 0.00256 0.03018 -0.02570 -0.02561 106 10 H 1S 0.01599 -0.06924 -0.18706 -0.20004 0.40032 107 2S -0.68677 0.04793 0.30831 0.44887 -0.29458 108 3PX -0.01267 0.01177 -0.01015 -0.01481 -0.00244 109 3PY 0.03824 0.00735 -0.03873 0.00515 0.01328 110 3PZ -0.02706 0.00585 0.00317 0.03185 -0.03608 111 11 H 1S 0.01727 0.06745 0.15138 -0.22801 0.40038 112 2S -0.68624 -0.04094 -0.23489 0.49549 -0.29348 113 3PX 0.01248 0.01159 -0.00771 0.01632 0.00228 114 3PY 0.03814 -0.00764 0.03887 -0.00111 0.01334 115 3PZ 0.02724 0.00539 -0.00183 -0.03202 0.03605 116 12 H 1S -0.01630 0.07057 -0.14689 0.21943 0.40466 117 2S 0.67478 -0.05112 0.22190 -0.48380 -0.29916 118 3PX 0.01296 -0.01148 -0.00833 0.01662 -0.00219 119 3PY 0.03820 0.00669 0.03921 -0.00083 -0.01264 120 3PZ -0.02646 0.00547 0.00238 0.03110 0.03673 121 13 H 1S 0.09167 0.00689 0.41144 -0.26279 0.20644 122 2S -0.25281 0.11845 -0.03716 0.89152 -0.29094 123 3PX -0.01069 0.03181 -0.00757 -0.02025 0.02232 124 3PY -0.00824 0.02575 -0.00584 0.04315 -0.02023 125 3PZ -0.02768 0.00031 -0.01005 0.00257 -0.01871 126 14 H 1S 0.13088 -0.19823 0.24705 -0.19101 0.30270 127 2S 0.63901 0.28270 -0.14129 0.57463 -0.13182 128 3PX -0.01986 -0.02310 -0.00600 -0.01428 0.00233 129 3PY 0.00986 0.01784 0.03093 0.01421 -0.01663 130 3PZ 0.03875 0.00266 -0.02978 0.02607 -0.02522 131 15 H 1S -0.13281 0.19491 0.28128 0.14441 0.30109 132 2S -0.64442 -0.27690 -0.24479 -0.53977 -0.13811 133 3PX 0.02080 0.02288 -0.00258 0.01493 0.00229 134 3PY 0.00964 0.01844 -0.02790 0.01894 0.01704 135 3PZ 0.03841 0.00211 0.03404 0.02046 0.02570 136 16 H 1S -0.09480 -0.01552 0.45093 0.18903 0.20670 137 2S 0.26340 -0.12108 -0.18511 -0.87200 -0.30766 138 3PX 0.01026 -0.03184 -0.00479 0.02083 0.02264 139 3PY -0.00876 0.02558 0.01334 0.04148 0.02097 140 3PZ -0.02777 0.00022 0.00993 0.00091 0.01856 141 17 H 1S -0.09360 0.01474 -0.41336 0.26010 0.20631 142 2S 0.26564 0.11902 0.04532 -0.89133 -0.30853 143 3PX -0.01037 -0.03159 -0.00791 -0.02000 -0.02284 144 3PY -0.00905 -0.02572 -0.00656 0.04296 0.02095 145 3PZ 0.02770 -0.00003 0.00981 -0.00247 -0.01845 146 18 H 1S -0.01653 -0.07213 0.18041 0.19357 0.40614 147 2S 0.67454 0.04708 -0.29476 -0.44451 -0.30480 148 3PX -0.01334 -0.01133 -0.01081 -0.01496 0.00235 149 3PY 0.03819 -0.00706 -0.03887 0.00538 -0.01270 150 3PZ 0.02636 0.00548 -0.00245 -0.03126 -0.03695 61 62 63 64 65 V V V V V Eigenvalues -- 0.82594 0.85781 0.85914 0.88016 0.89603 1 1 C 1S -0.00385 -0.00274 0.01258 0.01077 0.00316 2 2S 0.07611 0.14219 -0.20622 -0.08083 -0.10858 3 2PX 0.19587 -0.22018 0.06296 -0.16472 0.05928 4 2PY -0.18764 0.26972 0.07094 0.12060 -0.05437 5 2PZ 0.29445 -0.41222 -0.31071 -0.14607 -0.05983 6 3S -0.10869 -0.43127 0.34811 -0.43633 -0.01509 7 3PX -0.31563 0.31708 -0.77158 0.73099 -0.24894 8 3PY 0.73819 -0.88706 -0.18153 -0.27194 0.30241 9 3PZ -0.76913 0.88193 0.64516 0.42520 0.22689 10 4XX 0.02477 -0.02639 -0.02898 -0.03024 -0.06240 11 4YY 0.03692 -0.04086 -0.02244 -0.01118 -0.02422 12 4ZZ -0.06026 0.07257 0.04950 0.03142 0.06910 13 4XY -0.02245 0.03569 -0.00028 0.00912 -0.01817 14 4XZ 0.00778 -0.01039 0.02675 0.04204 -0.01559 15 4YZ 0.00231 0.01361 0.02160 -0.07573 0.02463 16 2 C 1S -0.00009 0.00135 0.00030 0.00017 0.01302 17 2S 0.00066 0.11801 -0.00678 0.00189 -0.70418 18 2PX -0.00221 -0.14348 0.00392 0.00490 0.39548 19 2PY 0.11122 0.00933 0.32986 -0.14516 -0.00044 20 2PZ -0.45058 -0.00961 -0.40749 0.25422 -0.00002 21 3S 0.00044 -0.47375 0.01216 -0.00357 1.76379 22 3PX 0.00380 0.32588 -0.00730 -0.00838 -0.55532 23 3PY -0.37574 -0.03342 -1.03005 0.88216 0.00617 24 3PZ 1.50282 0.00639 0.49221 -0.28882 0.00637 25 4XX -0.00053 -0.03646 0.00096 0.00090 0.01522 26 4YY 0.00051 0.02260 -0.00174 -0.00085 -0.08320 27 4ZZ -0.00004 0.02113 0.00062 0.00060 0.03411 28 4XY 0.03340 0.00011 0.00935 -0.04270 0.00033 29 4XZ -0.06581 -0.00280 -0.10301 0.11932 0.00082 30 4YZ 0.00000 0.01694 -0.00116 0.00103 -0.08374 31 3 C 1S 0.00362 -0.00336 -0.01256 -0.01066 0.00326 32 2S -0.07460 0.15061 0.19939 0.08334 -0.10947 33 2PX -0.19953 -0.22292 -0.04788 0.17037 0.06006 34 2PY -0.19265 -0.26604 0.08582 0.13111 0.05132 35 2PZ 0.29508 0.39179 -0.33191 -0.14698 0.06593 36 3S 0.10739 -0.44449 -0.33251 0.43705 -0.01963 37 3PX 0.32475 0.36931 0.73947 -0.74105 -0.26489 38 3PY 0.74874 0.87533 -0.21677 -0.27958 -0.28913 39 3PZ -0.77325 -0.83681 0.69051 0.42936 -0.24708 40 4XX -0.02501 -0.02415 0.02949 0.02964 -0.06314 41 4YY -0.03791 -0.03985 0.02534 0.01280 -0.02433 42 4ZZ 0.06122 0.06926 -0.05340 -0.03170 0.06987 43 4XY -0.02318 -0.03475 0.00238 0.00976 0.01776 44 4XZ 0.00800 0.01085 0.02677 0.04223 0.01424 45 4YZ -0.00207 0.01163 -0.02295 0.07555 0.02470 46 4 C 1S -0.00375 0.00346 0.01258 -0.01060 -0.00323 47 2S 0.07505 -0.15231 -0.19929 0.08268 0.10934 48 2PX -0.19985 -0.22339 -0.04783 -0.17064 0.06115 49 2PY 0.19174 0.26561 -0.08653 0.13179 -0.05192 50 2PZ 0.29561 0.39060 -0.33144 0.14985 0.06527 51 3S -0.10808 0.44525 0.33264 0.44164 0.01680 52 3PX 0.32613 0.36922 0.73912 0.73706 -0.26952 53 3PY -0.74665 -0.87580 0.22237 -0.28287 0.29003 54 3PZ -0.77216 -0.83065 0.68657 -0.43793 -0.24619 55 4XX 0.02524 0.02418 -0.02967 0.03006 0.06286 56 4YY 0.03790 0.03981 -0.02539 0.01283 0.02428 57 4ZZ -0.06163 -0.06935 0.05370 -0.03199 -0.06957 58 4XY -0.02324 -0.03537 0.00245 -0.00960 0.01820 59 4XZ -0.00764 -0.01107 -0.02673 0.04258 -0.01473 60 4YZ -0.00210 0.01162 -0.02301 -0.07554 0.02486 61 5 C 1S 0.00014 -0.00138 -0.00032 -0.00010 -0.01301 62 2S -0.00119 -0.11799 0.00875 0.00630 0.70360 63 2PX -0.00238 -0.14289 0.00420 -0.00406 0.39528 64 2PY -0.11075 -0.00866 -0.33040 -0.14467 0.00309 65 2PZ -0.44963 -0.00746 -0.40910 -0.25393 0.00055 66 3S 0.00085 0.47285 -0.01666 -0.00863 -1.76250 67 3PX 0.00766 0.32586 -0.00917 0.00377 -0.55494 68 3PY 0.37544 0.02794 1.03220 0.87931 -0.01221 69 3PZ 1.50139 0.00106 0.49656 0.28913 0.00599 70 4XX 0.00065 0.03651 -0.00051 0.00151 -0.01538 71 4YY -0.00028 -0.02262 0.00200 0.00001 0.08323 72 4ZZ -0.00034 -0.02123 -0.00112 -0.00071 -0.03401 73 4XY 0.03330 0.00035 0.00942 0.04279 -0.00072 74 4XZ 0.06560 0.00219 0.10321 0.11929 -0.00114 75 4YZ -0.00004 0.01686 -0.00070 -0.00099 -0.08375 76 6 C 1S 0.00375 0.00257 -0.01248 0.01097 -0.00323 77 2S -0.07526 -0.14014 0.20504 -0.08377 0.11030 78 2PX 0.19630 -0.21935 0.06272 0.16311 0.05852 79 2PY 0.18913 -0.26899 -0.07072 0.11930 0.05493 80 2PZ 0.29597 -0.41511 -0.31027 0.14462 -0.06065 81 3S 0.10652 0.42957 -0.34474 -0.42823 0.01397 82 3PX -0.31694 0.31719 -0.77204 -0.72765 -0.24522 83 3PY -0.74080 0.88466 0.17670 -0.26758 -0.30370 84 3PZ -0.77535 0.89151 0.64424 -0.42134 0.22728 85 4XX -0.02457 0.02641 0.02882 -0.03001 0.06278 86 4YY -0.03722 0.04104 0.02239 -0.01134 0.02426 87 4ZZ 0.06025 -0.07282 -0.04918 0.03143 -0.06934 88 4XY -0.02262 0.03523 -0.00007 -0.00921 -0.01812 89 4XZ -0.00801 0.00999 -0.02669 0.04180 0.01495 90 4YZ 0.00189 0.01373 0.02173 0.07582 0.02473 91 7 H 1S -0.13907 -0.13393 0.05208 -0.15135 -0.09438 92 2S 0.71568 0.96488 0.00346 -0.34580 -0.08721 93 3PX 0.01121 0.03350 -0.00377 -0.01548 -0.01731 94 3PY 0.03146 0.03478 0.00161 -0.01388 0.00323 95 3PZ 0.00186 -0.00899 0.00581 -0.03288 -0.00476 96 8 H 1S 0.17082 0.06928 0.25096 -0.37330 0.37263 97 2S -0.93591 0.18991 -0.76706 0.67525 -0.90464 98 3PX -0.03075 0.00865 -0.02288 0.03497 -0.02511 99 3PY -0.00362 0.02667 -0.00819 0.00453 -0.02125 100 3PZ 0.03036 0.00801 0.03226 -0.01169 0.04691 101 9 H 1S -0.17268 0.05599 -0.24551 0.37863 0.37483 102 2S 0.93927 0.22634 0.74530 -0.68168 -0.90664 103 3PX 0.03083 0.00996 0.02240 -0.03537 -0.02532 104 3PY -0.00366 -0.02700 -0.00659 0.00393 0.02110 105 3PZ 0.03054 -0.00643 0.03161 -0.01223 -0.04695 106 10 H 1S 0.22541 -0.16388 -0.19603 0.27598 -0.20703 107 2S -0.71193 0.78109 0.66867 -0.50790 0.41503 108 3PX -0.01813 0.01827 0.01146 -0.02181 -0.00569 109 3PY 0.01526 0.00314 0.00721 -0.03410 -0.00806 110 3PZ -0.03868 0.03751 0.03497 -0.02774 0.01120 111 11 H 1S -0.22604 0.16139 0.19769 0.27568 0.20426 112 2S 0.70913 -0.77410 -0.67148 -0.50982 -0.41122 113 3PX -0.01818 0.01805 0.01154 0.02210 -0.00590 114 3PY -0.01528 -0.00300 -0.00723 -0.03412 0.00810 115 3PZ -0.03862 0.03714 0.03510 0.02766 0.01100 116 12 H 1S -0.22907 -0.15008 0.20720 -0.27781 -0.20511 117 2S 0.71797 0.72976 -0.71388 0.52395 0.42169 118 3PX 0.01806 0.01732 -0.01267 0.02215 -0.00543 119 3PY 0.01538 -0.00293 0.00725 -0.03418 0.00809 120 3PZ -0.03904 -0.03499 0.03703 -0.02790 -0.01147 121 13 H 1S 0.13858 0.13587 -0.05183 -0.15136 0.09437 122 2S -0.71445 -0.96691 -0.00290 -0.34952 0.09058 123 3PX 0.01128 0.03364 -0.00375 0.01563 -0.01738 124 3PY -0.03136 -0.03474 -0.00164 -0.01396 -0.00319 125 3PZ 0.00197 -0.00903 0.00574 0.03279 -0.00494 126 14 H 1S -0.17115 -0.06855 -0.25185 -0.37718 -0.37043 127 2S 0.93422 -0.19325 0.77050 0.67962 0.90007 128 3PX -0.03063 0.00900 -0.02297 -0.03498 -0.02488 129 3PY 0.00353 -0.02674 0.00818 0.00438 0.02108 130 3PZ 0.03043 0.00797 0.03248 0.01224 0.04686 131 15 H 1S 0.17125 -0.05775 0.24579 0.37483 -0.37638 132 2S -0.93789 -0.22210 -0.74737 -0.67604 0.90976 133 3PX 0.03090 0.00963 0.02254 0.03540 -0.02558 134 3PY 0.00364 0.02692 0.00668 0.00415 -0.02123 135 3PZ 0.03034 -0.00661 0.03162 0.01161 -0.04692 136 16 H 1S -0.13564 0.13831 0.04128 0.16455 0.09321 137 2S 0.70677 -0.96697 0.05701 0.32272 0.09163 138 3PX -0.01079 0.03377 0.00200 -0.01495 -0.01740 139 3PY -0.03132 0.03471 -0.00345 -0.01246 0.00295 140 3PZ 0.00183 0.00979 0.00519 0.03321 0.00439 141 17 H 1S 0.13433 -0.14056 -0.04008 0.16322 -0.09441 142 2S -0.70176 0.96842 -0.05862 0.33025 -0.09169 143 3PX -0.01076 0.03395 0.00189 0.01516 -0.01739 144 3PY 0.03103 -0.03467 0.00359 -0.01267 -0.00306 145 3PZ 0.00202 0.00986 0.00505 -0.03314 0.00464 146 18 H 1S 0.22694 0.15047 -0.20624 -0.27683 0.20716 147 2S -0.71647 -0.73346 0.71513 0.51801 -0.42452 148 3PX 0.01805 0.01746 -0.01273 -0.02187 -0.00527 149 3PY -0.01530 0.00306 -0.00727 -0.03415 -0.00796 150 3PZ -0.03884 -0.03512 0.03702 0.02771 -0.01157 66 67 68 69 70 V V V V V Eigenvalues -- 0.90179 0.91746 0.91854 0.92535 0.93834 1 1 C 1S -0.01452 0.00409 0.01227 -0.00947 -0.01939 2 2S 0.39328 -0.07892 -0.53600 0.31841 0.58638 3 2PX -0.05348 -0.10324 0.11380 -0.03306 -0.05096 4 2PY 0.25780 0.27640 -0.24272 0.10918 0.16643 5 2PZ 0.22510 -0.17048 -0.01730 0.08284 0.18143 6 3S -0.67466 0.00623 1.34513 -0.74309 -1.50290 7 3PX -0.16838 0.09754 0.10742 0.07249 0.11284 8 3PY -0.65086 -0.25028 0.45998 -0.21578 -0.36539 9 3PZ -0.67830 0.28249 -0.12146 -0.22311 -0.36464 10 4XX 0.04335 0.00026 -0.02546 0.02828 0.03777 11 4YY -0.00674 -0.08898 0.00882 -0.01754 0.00806 12 4ZZ -0.02465 0.08899 -0.00975 0.00204 -0.03993 13 4XY 0.07865 0.02603 -0.05637 0.00831 0.02872 14 4XZ -0.03787 0.03544 0.00251 -0.03460 -0.01435 15 4YZ -0.01606 0.00834 -0.06578 0.01124 0.01614 16 2 C 1S 0.00026 -0.00224 0.00017 0.02270 0.01567 17 2S -0.00293 0.03107 -0.00293 -0.64410 -0.27717 18 2PX 0.00417 -0.25529 0.02657 0.31635 0.06376 19 2PY 0.05037 -0.01325 -0.10338 0.00099 -0.00055 20 2PZ 0.19671 0.00806 0.05535 -0.00200 0.00108 21 3S 0.01040 -0.36840 0.03951 1.47502 0.72107 22 3PX -0.00603 0.56523 -0.05943 -0.62128 -0.14730 23 3PY -0.60250 0.03602 0.25306 0.00253 -0.00033 24 3PZ -0.33843 0.01160 0.07185 0.00368 -0.00301 25 4XX 0.00041 -0.05869 0.00656 -0.03678 -0.02036 26 4YY -0.00061 0.05345 -0.00599 -0.04954 0.00563 27 4ZZ 0.00051 -0.00473 0.00040 0.06982 0.02719 28 4XY -0.02304 -0.00649 -0.05045 0.00014 -0.00017 29 4XZ 0.08091 0.00701 0.03914 -0.00013 0.00013 30 4YZ 0.00046 -0.07761 0.00863 -0.04715 0.00384 31 3 C 1S 0.01449 0.00139 -0.01267 -0.00973 -0.01930 32 2S -0.38736 0.03030 0.54150 0.32324 0.58618 33 2PX 0.05360 -0.11822 -0.09178 -0.03180 -0.04987 34 2PY 0.26184 -0.31627 -0.18216 -0.11095 -0.16645 35 2PZ 0.22245 0.16362 -0.05276 -0.08836 -0.18028 36 3S 0.67070 -0.24617 -1.32021 -0.74680 -1.50370 37 3PX 0.17489 0.05383 -0.11837 0.06655 0.11025 38 3PY -0.65306 0.33032 0.40060 0.22080 0.36172 39 3PZ -0.67322 -0.31104 -0.05977 0.23922 0.36007 40 4XX -0.04306 0.00668 0.02520 0.02901 0.03779 41 4YY 0.00855 -0.08925 0.00925 -0.01760 0.00759 42 4ZZ 0.02333 0.08853 -0.00844 0.00148 -0.03935 43 4XY 0.07879 -0.03502 -0.05025 -0.00891 -0.02883 44 4XZ -0.03706 -0.03401 0.00982 0.03561 0.01442 45 4YZ 0.01597 0.02374 0.06208 0.01142 0.01626 46 4 C 1S 0.01444 0.00392 0.01215 -0.00967 0.01940 47 2S -0.38331 -0.08206 -0.53636 0.32275 -0.58719 48 2PX -0.05380 0.09793 -0.11543 0.03209 -0.05026 49 2PY 0.25917 -0.27050 0.24372 -0.11092 0.16647 50 2PZ -0.22376 -0.17104 -0.01883 0.08709 -0.18174 51 3S 0.65811 0.03329 1.34397 -0.74620 1.50446 52 3PX -0.17073 -0.08040 -0.10299 -0.06353 0.10840 53 3PY -0.64861 0.23648 -0.46213 0.22069 -0.36170 54 3PZ 0.67820 0.29014 -0.11867 -0.23488 0.36562 55 4XX -0.04252 0.00081 -0.02555 0.02877 -0.03773 56 4YY 0.00782 -0.08910 0.00913 -0.01762 -0.00765 57 4ZZ 0.02369 0.08870 -0.01021 0.00182 0.03942 58 4XY -0.07874 0.02437 -0.05689 0.00925 -0.02918 59 4XZ -0.03685 -0.03496 -0.00276 0.03564 -0.01461 60 4YZ -0.01642 -0.01050 0.06537 -0.01148 0.01658 61 5 C 1S 0.00026 -0.00217 0.00036 0.02267 -0.01570 62 2S -0.00384 0.03067 -0.00458 -0.64425 0.27913 63 2PX -0.00516 0.25553 -0.02786 -0.31679 0.06450 64 2PY 0.04984 0.00957 0.10408 -0.00141 0.00135 65 2PZ -0.19786 0.00260 0.05513 0.00234 0.00125 66 3S 0.01363 -0.36784 0.04055 1.47519 -0.72475 67 3PX 0.00943 -0.56542 0.06288 0.62182 -0.14886 68 3PY -0.60104 -0.02108 -0.25625 0.00869 -0.00563 69 3PZ 0.34044 0.00866 0.07242 -0.00643 -0.00385 70 4XX 0.00054 -0.05857 0.00600 -0.03666 0.02045 71 4YY -0.00029 0.05342 -0.00563 -0.04975 -0.00549 72 4ZZ 0.00005 -0.00477 0.00082 0.06985 -0.02733 73 4XY 0.02329 -0.00436 -0.05051 0.00021 -0.00008 74 4XZ 0.08118 -0.00149 -0.03916 0.00027 -0.00046 75 4YZ -0.00015 0.07783 -0.00758 0.04727 0.00361 76 6 C 1S -0.01446 0.00143 -0.01291 -0.00943 0.01937 77 2S 0.39279 0.03300 0.54371 0.31560 -0.58593 78 2PX 0.05251 0.12255 0.09041 0.03226 -0.05068 79 2PY 0.25901 0.32064 0.18327 0.10843 -0.16749 80 2PZ -0.22316 0.16375 -0.05238 -0.08280 0.18006 81 3S -0.67587 -0.27061 -1.32485 -0.73567 1.50401 82 3PX 0.17120 -0.06885 0.12434 -0.07413 0.11442 83 3PY -0.65296 -0.34022 -0.40335 -0.21384 0.36699 84 3PZ 0.67282 -0.30382 -0.05911 0.22458 -0.35913 85 4XX 0.04375 0.00590 0.02545 0.02813 -0.03785 86 4YY -0.00752 -0.08912 0.00963 -0.01758 -0.00790 87 4ZZ -0.02431 0.08883 -0.00922 0.00203 0.03988 88 4XY -0.07822 -0.03660 -0.05018 -0.00769 0.02839 89 4XZ -0.03823 0.03429 -0.00986 -0.03463 0.01437 90 4YZ 0.01604 -0.02212 -0.06241 -0.01126 0.01596 91 7 H 1S 0.27526 -0.40234 -0.36839 -0.20563 -0.27909 92 2S -0.71606 0.72937 0.78043 0.45327 0.70095 93 3PX -0.01088 0.01092 0.03009 -0.00342 0.02784 94 3PY -0.03376 0.04305 0.03416 0.03014 0.03409 95 3PZ 0.01216 -0.00003 -0.02620 -0.01726 -0.01199 96 8 H 1S -0.20948 -0.04304 -0.13368 0.40655 0.16162 97 2S 0.41841 0.31165 0.15692 -0.91787 -0.35191 98 3PX 0.01068 0.02966 0.00122 -0.01230 -0.00680 99 3PY -0.00754 -0.01645 0.02170 -0.02567 -0.01294 100 3PZ -0.01138 -0.00378 -0.00076 0.05405 0.02192 101 9 H 1S 0.21616 0.00076 0.13692 0.40504 0.16198 102 2S -0.43312 0.25394 -0.21382 -0.91199 -0.35585 103 3PX -0.01121 0.02763 -0.00753 -0.01263 -0.00690 104 3PY -0.00757 0.02075 0.01754 0.02560 0.01306 105 3PZ -0.01222 0.00353 -0.00129 -0.05370 -0.02212 106 10 H 1S -0.24412 0.27489 -0.24625 -0.14633 0.33884 107 2S 0.79475 -0.52499 0.43112 0.42816 -0.92192 108 3PX 0.00830 0.00153 0.00265 0.01186 -0.01277 109 3PY 0.00665 0.00197 0.01870 0.00444 -0.01356 110 3PZ 0.04032 -0.01825 0.03172 0.02109 -0.04590 111 11 H 1S -0.24534 0.31993 0.18293 -0.14731 -0.33952 112 2S 0.79877 -0.60137 -0.30927 0.42920 0.92596 113 3PX -0.00840 -0.00097 0.00295 -0.01182 -0.01289 114 3PY 0.00683 -0.00201 -0.01882 0.00448 0.01377 115 3PZ -0.04047 0.02437 0.02704 -0.02120 -0.04601 116 12 H 1S 0.23914 0.31593 0.18285 -0.15177 0.33905 117 2S -0.78676 -0.60565 -0.30938 0.44242 -0.92459 118 3PX -0.00824 0.00132 -0.00314 0.01217 -0.01310 119 3PY 0.00680 0.00100 0.01883 -0.00495 0.01405 120 3PZ 0.03985 0.02447 0.02689 -0.02173 0.04597 121 13 H 1S 0.27222 -0.31826 0.44389 -0.20616 0.28085 122 2S -0.70786 0.55168 -0.91592 0.45334 -0.70205 123 3PX 0.01074 -0.00470 0.03193 0.00332 0.02789 124 3PY -0.03338 0.03495 -0.04225 0.03020 -0.03411 125 3PZ -0.01194 -0.00533 -0.02547 0.01728 -0.01202 126 14 H 1S -0.21000 -0.01385 0.13871 0.40599 -0.16191 127 2S 0.42021 0.27341 -0.21818 -0.91718 0.35243 128 3PX -0.01061 -0.02859 0.00738 0.01221 -0.00676 129 3PY -0.00739 -0.02066 -0.01788 -0.02552 0.01295 130 3PZ 0.01140 0.00365 -0.00162 -0.05408 0.02204 131 15 H 1S 0.21739 -0.02792 -0.13171 0.40581 -0.16358 132 2S -0.43627 0.29122 0.15193 -0.91341 0.36002 133 3PX 0.01142 -0.02870 -0.00140 0.01275 -0.00698 134 3PY -0.00750 0.01666 -0.02147 0.02572 -0.01325 135 3PZ 0.01235 -0.00364 -0.00044 0.05373 -0.02226 136 16 H 1S -0.27099 -0.40171 -0.37051 -0.20046 0.27779 137 2S 0.71175 0.74360 0.78238 0.44463 -0.70175 138 3PX -0.01049 -0.01159 -0.02996 0.00351 0.02776 139 3PY -0.03337 -0.04366 -0.03418 -0.02960 0.03403 140 3PZ -0.01259 0.00085 -0.02662 -0.01702 0.01229 141 17 H 1S -0.27141 -0.31708 0.44429 -0.20215 -0.27802 142 2S 0.71051 0.56861 -0.91275 0.44844 0.70054 143 3PX 0.01063 0.00546 -0.03176 -0.00323 0.02785 144 3PY -0.03333 -0.03563 0.04209 -0.02986 -0.03389 145 3PZ 0.01251 -0.00642 -0.02569 0.01703 0.01219 146 18 H 1S 0.23982 0.27080 -0.24439 -0.15298 -0.33785 147 2S -0.78581 -0.52913 0.42630 0.44713 0.91931 148 3PX 0.00817 -0.00179 -0.00279 -0.01226 -0.01293 149 3PY 0.00678 -0.00284 -0.01875 -0.00498 -0.01382 150 3PZ -0.03995 -0.01835 0.03132 0.02190 0.04576 71 72 73 74 75 V V V V V Eigenvalues -- 0.98654 1.12356 1.19047 1.24702 1.25532 1 1 C 1S -0.02743 -0.00105 -0.03301 0.01190 0.01193 2 2S -0.81571 0.03143 -0.55912 0.15032 0.00853 3 2PX 0.06973 -0.05119 0.15454 -0.04026 0.01503 4 2PY -0.08922 -0.11894 -0.16626 -0.00113 0.01928 5 2PZ 0.03699 0.06599 0.08922 0.05029 -0.02513 6 3S 1.46039 0.20624 2.20044 -0.49656 -0.25492 7 3PX -0.30274 0.86557 -1.42914 -0.03226 0.09892 8 3PY 0.39017 1.20904 0.16972 0.05864 -0.00626 9 3PZ 0.01720 -0.85284 -0.99638 -0.01541 0.03107 10 4XX -0.05917 -0.12245 -0.01648 -0.20606 0.02410 11 4YY -0.05294 0.01630 -0.11523 0.14014 -0.02981 12 4ZZ -0.02677 0.11133 0.05510 0.09293 0.02271 13 4XY -0.04003 0.04877 0.12094 -0.00442 0.14608 14 4XZ 0.02579 -0.10569 0.02405 -0.19040 -0.00222 15 4YZ 0.00591 0.00090 -0.06023 0.02556 -0.27370 16 2 C 1S -0.02253 0.00013 0.00037 -0.00596 -0.01939 17 2S -0.71658 0.00705 0.00654 0.07629 -0.30509 18 2PX 0.02668 0.00052 -0.00061 0.00157 0.04427 19 2PY -0.00021 0.05477 0.02601 -0.00079 0.00065 20 2PZ -0.00036 -0.31618 0.04081 0.00561 0.00031 21 3S 1.09375 -0.00557 -0.01323 0.17146 0.93022 22 3PX -0.17176 -0.00311 0.00804 0.01096 -0.03694 23 3PY -0.00019 0.40974 -1.92053 -0.01162 -0.05229 24 3PZ 0.00485 2.05436 -0.05780 -0.03723 -0.00387 25 4XX -0.04796 0.00514 0.00361 0.29235 -0.18570 26 4YY -0.06010 -0.00313 0.00183 -0.21932 -0.03967 27 4ZZ -0.01819 -0.00082 -0.00416 -0.06351 0.17775 28 4XY -0.00016 -0.00725 -0.02856 0.00213 -0.00096 29 4XZ 0.00074 0.10545 0.03917 -0.00258 0.00024 30 4YZ -0.04757 0.00335 -0.00435 0.12186 0.18275 31 3 C 1S -0.02742 0.00167 0.03241 0.01194 0.01418 32 2S -0.81729 -0.02005 0.55884 0.15205 0.04471 33 2PX 0.06986 0.04927 -0.15342 -0.04133 0.00879 34 2PY 0.09004 -0.11769 -0.16412 0.00477 -0.02499 35 2PZ -0.03565 0.06352 0.08804 -0.05290 0.02926 36 3S 1.46806 -0.23075 -2.18093 -0.49150 -0.38004 37 3PX -0.30188 -0.86680 1.42805 0.00450 0.17170 38 3PY -0.39160 1.20467 0.16621 -0.10271 0.00500 39 3PZ -0.02714 -0.85276 -0.99491 0.04504 -0.07224 40 4XX -0.05921 0.11612 0.01543 -0.21375 0.02594 41 4YY -0.05266 -0.00995 0.11645 0.14209 -0.02331 42 4ZZ -0.02711 -0.10925 -0.05595 0.09882 0.01978 43 4XY 0.04042 0.04902 0.12667 0.00045 -0.13796 44 4XZ -0.02611 -0.09815 0.02342 0.19454 0.00581 45 4YZ 0.00629 -0.00098 0.07433 0.02750 -0.26948 46 4 C 1S -0.02740 -0.00146 0.03247 -0.01162 0.01440 47 2S -0.81783 0.02358 0.56032 -0.15002 0.04757 48 2PX -0.07051 0.04907 0.15448 -0.04137 -0.00803 49 2PY 0.09011 0.11707 -0.16484 -0.00575 -0.02507 50 2PZ 0.03563 0.06291 -0.08858 -0.05359 -0.02816 51 3S 1.47039 0.21823 -2.18890 0.48132 -0.38953 52 3PX 0.30409 -0.86927 -1.42461 -0.00044 -0.17067 53 3PY -0.39041 -1.20715 0.17035 0.10325 0.00435 54 3PZ 0.02660 -0.84706 1.00153 0.04737 0.07225 55 4XX -0.05907 -0.11641 0.01639 0.21408 0.02185 56 4YY -0.05295 0.01103 0.11587 -0.14237 -0.01943 57 4ZZ -0.02698 0.10898 -0.05633 -0.09824 0.02047 58 4XY -0.04047 0.04822 -0.12764 0.00426 0.13826 59 4XZ -0.02599 0.09840 0.02387 -0.19457 0.00757 60 4YZ -0.00612 0.00012 -0.07420 0.03070 0.26867 61 5 C 1S -0.02250 -0.00035 0.00029 0.00564 -0.01954 62 2S -0.71608 -0.01018 0.00427 -0.08175 -0.30472 63 2PX -0.02626 -0.00081 0.00125 0.00098 -0.04401 64 2PY -0.00064 -0.05430 0.02662 0.00048 0.00021 65 2PZ 0.00002 -0.31640 -0.04005 0.00577 0.00026 66 3S 1.09213 0.01863 -0.01140 -0.15581 0.93365 67 3PX 0.17170 0.00611 0.00313 0.01132 0.03791 68 3PY 0.00187 -0.41521 -1.91978 0.00818 -0.05202 69 3PZ -0.00400 2.05474 0.05206 -0.03758 0.00179 70 4XX -0.04780 -0.00538 0.00443 -0.29580 -0.18035 71 4YY -0.06027 0.00241 0.00115 0.21837 -0.04380 72 4ZZ -0.01821 0.00135 -0.00465 0.06704 0.17647 73 4XY 0.00040 -0.00722 0.02864 -0.00016 -0.00038 74 4XZ 0.00063 -0.10536 0.03934 0.00357 0.00210 75 4YZ 0.04751 0.00239 0.00430 0.11852 -0.18490 76 6 C 1S -0.02741 0.00109 -0.03286 -0.01180 0.01188 77 2S -0.81503 -0.03172 -0.55651 -0.15243 0.00802 78 2PX -0.06912 -0.05168 -0.15301 -0.04054 -0.01421 79 2PY -0.08908 0.11834 -0.16595 0.00112 0.01903 80 2PZ -0.03709 0.06653 -0.08940 0.05064 0.02384 81 3S 1.45874 -0.20672 2.19049 0.49752 -0.25171 82 3PX 0.30019 0.86902 1.42776 -0.03179 -0.10237 83 3PY 0.38968 -1.20301 0.17035 -0.05899 -0.00371 84 3PZ -0.01669 -0.85684 0.99615 -0.01469 -0.02801 85 4XX -0.05940 0.12195 -0.01597 0.20639 0.02015 86 4YY -0.05253 -0.01576 -0.11596 -0.14086 -0.02923 87 4ZZ -0.02689 -0.11140 0.05561 -0.09259 0.02603 88 4XY 0.04000 0.04894 -0.12030 -0.00639 -0.14581 89 4XZ 0.02593 0.10559 0.02297 0.19017 -0.00846 90 4YZ -0.00577 0.00248 0.05998 0.03245 0.27267 91 7 H 1S -0.11699 0.23579 0.34720 -0.00035 0.08426 92 2S -0.65563 0.13000 0.53143 0.05542 0.10323 93 3PX -0.01295 -0.05534 0.02521 0.06443 0.02412 94 3PY -0.00575 0.04164 0.00333 -0.04424 0.00077 95 3PZ 0.01587 -0.01054 -0.07754 -0.03413 0.09611 96 8 H 1S -0.04662 -0.32252 -0.11146 -0.06059 -0.04458 97 2S -0.38744 -0.43695 -0.00147 0.04236 -0.16808 98 3PX 0.01215 0.02400 -0.00128 -0.08072 0.02967 99 3PY -0.00776 -0.00171 -0.02247 0.05756 0.05003 100 3PZ 0.01379 0.05199 -0.00564 -0.05344 0.04652 101 9 H 1S -0.04367 0.32048 0.11204 -0.07013 -0.04027 102 2S -0.38793 0.44132 0.00943 0.02487 -0.16549 103 3PX 0.01199 -0.02679 0.00033 -0.07890 0.02985 104 3PY 0.00779 -0.00428 -0.01964 -0.05855 -0.05139 105 3PZ -0.01372 0.05378 -0.00364 0.05111 -0.04684 106 10 H 1S -0.05793 -0.18806 0.19073 -0.02098 0.10574 107 2S -0.33502 -0.05349 -0.04782 -0.08659 -0.09502 108 3PX -0.00700 -0.04957 0.02410 -0.08119 -0.00444 109 3PY 0.01097 -0.01960 0.00211 -0.01805 -0.11276 110 3PZ 0.00097 -0.00488 0.00880 0.00588 -0.00314 111 11 H 1S -0.05775 0.18814 0.19063 0.02287 0.10640 112 2S -0.33516 0.05291 -0.05006 0.08437 -0.09624 113 3PX 0.00683 -0.04980 -0.02398 -0.08110 0.00694 114 3PY 0.01107 0.01902 0.00207 0.01520 -0.11337 115 3PZ -0.00092 -0.00483 -0.00881 0.00591 0.00264 116 12 H 1S -0.05807 0.18782 -0.19860 -0.02651 0.10267 117 2S -0.34013 0.04606 0.05178 -0.08904 -0.08909 118 3PX -0.00697 0.04656 -0.02425 -0.08353 -0.00670 119 3PY -0.01116 -0.01841 -0.00343 0.01817 0.11211 120 3PZ -0.00081 -0.00481 0.00848 -0.00596 0.00280 121 13 H 1S -0.11624 -0.23316 0.34919 0.00204 0.08477 122 2S -0.65706 -0.12712 0.53520 -0.05234 0.10444 123 3PX 0.01295 -0.05534 -0.02512 0.06388 -0.02506 124 3PY -0.00580 -0.04183 0.00347 0.04456 -0.00007 125 3PZ -0.01600 -0.01052 0.07773 -0.03558 -0.09540 126 14 H 1S -0.04651 0.32145 -0.11299 0.05958 -0.04606 127 2S -0.38615 0.43449 -0.00416 -0.04527 -0.16874 128 3PX -0.01207 0.02440 0.00149 -0.08126 -0.02862 129 3PY -0.00775 0.00204 -0.02236 -0.05696 0.05100 130 3PZ -0.01365 0.05199 0.00565 -0.05418 -0.04550 131 15 H 1S -0.04397 -0.32102 0.11188 0.06985 -0.04145 132 2S -0.38837 -0.44387 0.00949 -0.02785 -0.16468 133 3PX -0.01200 -0.02642 0.00009 -0.07959 -0.02805 134 3PY 0.00769 0.00382 -0.01984 0.05721 -0.05245 135 3PZ 0.01378 0.05382 0.00330 0.05222 0.04584 136 16 H 1S -0.11708 0.23504 -0.35099 -0.00487 0.06653 137 2S -0.65303 0.12504 -0.53709 -0.06138 0.07784 138 3PX 0.01259 0.05802 0.02617 0.06057 -0.02437 139 3PY 0.00561 -0.04350 0.00311 -0.04218 -0.00050 140 3PZ 0.01622 -0.00932 0.07253 0.03639 0.09933 141 17 H 1S -0.11754 -0.23428 -0.35198 0.00540 0.06787 142 2S -0.65407 -0.12501 -0.53993 0.06162 0.07773 143 3PX -0.01266 0.05794 -0.02640 0.06095 0.02289 144 3PY 0.00564 0.04382 0.00323 0.04234 -0.00121 145 3PZ -0.01618 -0.00948 -0.07257 0.03428 -0.10029 146 18 H 1S -0.05868 -0.18844 -0.19708 0.02852 0.10234 147 2S -0.33998 -0.04412 0.05101 0.08709 -0.09111 148 3PX 0.00709 0.04643 0.02424 -0.08336 0.00759 149 3PY -0.01119 0.01892 -0.00357 -0.01685 0.11262 150 3PZ 0.00087 -0.00490 -0.00841 -0.00600 -0.00288 76 77 78 79 80 V V V V V Eigenvalues -- 1.33107 1.44142 1.46045 1.53187 1.60862 1 1 C 1S -0.01540 -0.09380 -0.06342 0.01611 0.02259 2 2S -0.31203 -1.09855 -0.99436 0.15100 0.19533 3 2PX -0.08613 0.03974 -0.13903 -0.06350 -0.00993 4 2PY 0.13682 0.00921 0.24931 0.10265 0.02516 5 2PZ -0.00680 0.02012 -0.01871 -0.01002 -0.05763 6 3S 0.32595 4.15291 2.08912 -0.96650 -0.77226 7 3PX 1.11826 0.67393 0.11606 -0.16959 0.57604 8 3PY 0.22424 -0.12628 -0.84734 -0.45133 0.11726 9 3PZ -0.03832 -0.45513 0.60413 0.30644 0.57700 10 4XX -0.02798 -0.07133 -0.07218 0.02846 0.18883 11 4YY -0.02749 -0.02050 -0.01267 0.00785 -0.14138 12 4ZZ -0.00336 -0.03240 -0.04446 -0.02868 -0.02864 13 4XY -0.00275 0.00873 -0.01915 -0.12530 -0.04905 14 4XZ -0.03440 -0.07325 0.03490 0.06461 0.15171 15 4YZ -0.06197 -0.01848 -0.03377 0.17073 0.06658 16 2 C 1S -0.09325 0.00081 0.00054 -0.01250 -0.03942 17 2S -1.44079 0.01136 0.00692 -0.20752 -0.36085 18 2PX -0.15427 0.00169 -0.00070 -0.14063 0.09583 19 2PY -0.00066 -0.16840 0.00788 0.00016 -0.00147 20 2PZ -0.00097 0.05759 -0.07038 -0.00117 0.00271 21 3S 3.85859 -0.03083 -0.02607 0.26474 1.86025 22 3PX 0.22400 -0.00220 0.00237 0.33899 -0.02517 23 3PY -0.00402 -0.53733 -0.72552 -0.00915 0.01646 24 3PZ 0.00612 -0.58834 -0.37347 0.01259 -0.02352 25 4XX -0.08458 0.00109 0.00212 0.26340 -0.36286 26 4YY -0.10729 -0.00027 0.00013 -0.00397 0.27459 27 4ZZ -0.00866 0.00076 -0.00152 -0.27672 0.05941 28 4XY -0.00038 -0.07105 -0.02317 0.00011 -0.00091 29 4XZ 0.00047 0.01920 -0.05741 0.00229 -0.00091 30 4YZ 0.04499 0.00070 -0.00170 -0.31961 -0.04497 31 3 C 1S -0.01430 0.09401 0.06317 0.01639 0.02188 32 2S -0.29836 1.10266 0.99191 0.15232 0.18746 33 2PX -0.08531 -0.03949 0.13694 -0.06584 -0.00975 34 2PY -0.13864 0.01080 0.25020 -0.10814 -0.02342 35 2PZ 0.00697 0.01966 -0.01801 0.01111 0.05525 36 3S 0.27018 -4.15344 -2.08259 -0.99093 -0.74683 37 3PX 1.10868 -0.68680 -0.12543 -0.16342 0.56694 38 3PY -0.20413 -0.12608 -0.83893 0.47467 -0.12577 39 3PZ 0.02697 -0.45625 0.59895 -0.32901 -0.54395 40 4XX -0.02651 0.07213 0.07212 0.02135 0.19474 41 4YY -0.02644 0.02102 0.01277 0.01323 -0.14845 42 4ZZ -0.00423 0.03182 0.04409 -0.02724 -0.02815 43 4XY 0.00341 0.00889 -0.01692 0.12689 0.05603 44 4XZ 0.03305 -0.07356 0.03285 -0.06099 -0.15911 45 4YZ -0.06192 0.01791 0.03828 0.17166 0.07514 46 4 C 1S 0.01435 -0.09498 0.06139 -0.01685 0.02212 47 2S 0.29958 -1.11827 0.97151 -0.15914 0.18922 48 2PX -0.08561 -0.03732 -0.13939 -0.06553 0.01034 49 2PY 0.13788 -0.01475 0.25062 0.10542 -0.02444 50 2PZ 0.00659 0.01964 0.01805 0.01076 -0.05525 51 3S -0.27667 4.18900 -2.00274 1.00394 -0.75578 52 3PX 1.10319 -0.68567 0.11818 -0.16337 -0.56595 53 3PY 0.20925 0.13765 -0.84237 -0.46819 -0.12045 54 3PZ 0.02835 -0.45094 -0.60835 -0.32407 0.54865 55 4XX 0.02596 -0.07311 0.07080 -0.02303 0.19255 56 4YY 0.02681 -0.02110 0.01208 -0.01148 -0.14700 57 4ZZ 0.00447 -0.03267 0.04390 0.02642 -0.02719 58 4XY 0.00317 0.00907 0.01813 0.12636 -0.05453 59 4XZ -0.03247 0.07302 0.03444 0.05914 -0.15686 60 4YZ -0.06220 0.01918 -0.03667 0.17112 -0.07668 61 5 C 1S 0.09325 -0.00048 0.00066 0.01246 -0.03929 62 2S 1.44053 -0.00753 0.00953 0.20644 -0.35929 63 2PX -0.15431 0.00137 -0.00017 -0.14034 -0.09588 64 2PY 0.00007 0.16838 0.00974 -0.00110 -0.00142 65 2PZ -0.00116 0.05683 0.07098 -0.00202 -0.00200 66 3S -3.85659 0.01375 -0.03264 -0.26322 1.85415 67 3PX 0.22337 -0.00498 0.00368 0.33870 0.02681 68 3PY 0.00024 0.54863 -0.71569 0.01583 0.01001 69 3PZ 0.00679 -0.59352 0.36550 0.01174 0.01859 70 4XX 0.08468 -0.00114 -0.00002 -0.26323 -0.36310 71 4YY 0.10709 -0.00019 0.00006 0.00402 0.27447 72 4ZZ 0.00886 0.00010 0.00065 0.27638 0.05982 73 4XY -0.00012 -0.07130 0.02188 -0.00240 -0.00154 74 4XZ -0.00073 -0.01847 -0.05780 0.00101 0.00111 75 4YZ 0.04479 0.00010 -0.00085 -0.31941 0.04458 76 6 C 1S 0.01533 0.09447 -0.06252 -0.01565 0.02227 77 2S 0.31083 1.10976 -0.98466 -0.14333 0.19278 78 2PX -0.08565 0.03853 0.13795 -0.06455 0.00914 79 2PY -0.13773 -0.01224 0.24900 -0.10511 0.02368 80 2PZ -0.00740 0.02021 0.01929 -0.01054 0.05754 81 3S -0.32205 -4.17352 2.05427 0.95165 -0.75722 82 3PX 1.12258 0.67580 -0.10885 -0.16849 -0.57491 83 3PY -0.21788 0.13901 -0.83858 0.45693 0.12232 84 3PZ -0.03623 -0.44841 -0.60804 0.31332 -0.57122 85 4XX 0.02815 0.07262 -0.07287 -0.02770 0.19127 86 4YY 0.02741 0.02062 -0.01186 -0.00903 -0.14240 87 4ZZ 0.00322 0.03253 -0.04336 0.02998 -0.03029 88 4XY -0.00325 0.00798 0.01801 -0.12644 0.05007 89 4XZ 0.03469 0.07307 0.03430 -0.06672 0.15427 90 4YZ -0.06117 -0.01775 0.03491 0.17136 -0.06518 91 7 H 1S 0.00476 0.34896 0.08490 0.12846 0.18790 92 2S 0.20133 0.28216 -0.17347 0.26844 0.14288 93 3PX 0.01105 -0.03020 -0.02740 -0.09097 -0.04617 94 3PY 0.00853 0.02814 -0.00150 0.04323 -0.00734 95 3PZ 0.00024 0.01514 0.04886 -0.09972 -0.08547 96 8 H 1S -0.36669 0.09606 0.02819 -0.04538 -0.14513 97 2S -0.41300 0.22002 -0.07578 0.05296 -0.13607 98 3PX 0.00606 -0.05549 0.02322 -0.04282 0.06306 99 3PY 0.01082 0.03541 0.00730 -0.09758 -0.00082 100 3PZ 0.00014 -0.02357 0.01058 -0.07115 0.06295 101 9 H 1S -0.36458 -0.09071 -0.02392 -0.04092 -0.15403 102 2S -0.41012 -0.21415 0.08188 0.05928 -0.15061 103 3PX 0.00608 0.05494 -0.02390 -0.04448 0.06797 104 3PY -0.01060 0.03487 0.00750 0.09546 0.00361 105 3PZ 0.00037 -0.02390 0.01117 0.07239 -0.06683 106 10 H 1S 0.11486 0.35954 -0.39441 0.01105 -0.05571 107 2S 0.09430 0.26073 -0.48149 -0.00327 -0.18490 108 3PX 0.01389 -0.04246 -0.03989 -0.00038 -0.16276 109 3PY 0.04375 -0.00132 -0.09502 0.02032 -0.00592 110 3PZ 0.00070 0.00793 0.00780 -0.00024 0.03228 111 11 H 1S -0.11462 -0.35541 -0.39843 -0.00771 -0.05608 112 2S -0.09369 -0.25543 -0.48314 0.00737 -0.18560 113 3PX 0.01393 -0.04240 0.04003 -0.00153 0.16219 114 3PY -0.04401 0.00170 -0.09480 -0.01982 -0.00607 115 3PZ 0.00052 0.00793 -0.00792 -0.00005 -0.03218 116 12 H 1S 0.11151 -0.36253 0.39112 0.00895 -0.05404 117 2S 0.09031 -0.26454 0.47793 -0.00536 -0.17954 118 3PX 0.01437 0.04162 0.03987 -0.00264 -0.16550 119 3PY -0.04417 0.00070 -0.09647 -0.02122 0.00019 120 3PZ -0.00052 0.00790 0.00826 -0.00030 -0.03444 121 13 H 1S -0.00393 -0.35078 0.07729 -0.12888 0.19023 122 2S -0.19975 -0.27991 -0.18163 -0.26615 0.14611 123 3PX 0.01088 -0.03036 0.02642 -0.09109 0.04554 124 3PY -0.00855 -0.02821 -0.00207 -0.04376 -0.00779 125 3PZ 0.00039 0.01549 -0.04929 -0.09883 0.08672 126 14 H 1S 0.36670 -0.09475 0.02776 0.04541 -0.14565 127 2S 0.41362 -0.21786 -0.07800 -0.05166 -0.13744 128 3PX 0.00625 -0.05530 -0.02435 -0.04284 -0.06379 129 3PY -0.01083 -0.03557 0.00735 0.09716 -0.00159 130 3PZ 0.00021 -0.02353 -0.01122 -0.07048 -0.06320 131 15 H 1S 0.36447 0.09258 -0.02203 0.04052 -0.15256 132 2S 0.40956 0.21457 0.08495 -0.06114 -0.14913 133 3PX 0.00593 0.05449 0.02415 -0.04449 -0.06738 134 3PY 0.01044 -0.03487 0.00679 -0.09557 0.00242 135 3PZ 0.00050 -0.02370 -0.01108 0.07287 0.06681 136 16 H 1S 0.00240 0.35035 -0.08294 -0.12177 0.19216 137 2S -0.19612 0.28293 0.17349 -0.25737 0.14836 138 3PX 0.01152 0.02989 -0.02676 -0.09280 0.04322 139 3PY 0.00780 -0.02794 -0.00150 0.04396 0.00944 140 3PZ 0.00060 0.01530 -0.04983 0.09704 -0.08527 141 17 H 1S -0.00309 -0.34966 -0.08537 0.12206 0.19521 142 2S 0.19448 -0.28452 0.17355 0.25508 0.15235 143 3PX 0.01155 0.02937 0.02609 -0.09250 -0.04257 144 3PY -0.00777 0.02805 -0.00179 -0.04457 0.00985 145 3PZ 0.00019 0.01477 0.05037 0.09593 0.08677 146 18 H 1S -0.11167 0.35706 0.39706 -0.01206 -0.05380 147 2S -0.09031 0.25815 0.48244 0.00232 -0.17888 148 3PX 0.01399 0.04242 -0.03882 -0.00206 0.16607 149 3PY 0.04423 0.00118 -0.09641 0.02182 0.00048 150 3PZ -0.00067 0.00802 -0.00806 -0.00013 0.03464 81 82 83 84 85 V V V V V Eigenvalues -- 1.61902 1.63437 1.65272 1.75468 1.76098 1 1 C 1S -0.02924 -0.01025 0.03261 -0.00136 0.03195 2 2S -0.27171 -0.14666 0.42721 -0.04935 0.37419 3 2PX 0.05461 -0.05330 0.09796 0.18137 -0.02230 4 2PY -0.09864 0.00140 0.00483 0.14081 0.00744 5 2PZ 0.02116 0.04521 -0.03682 0.01507 0.04266 6 3S 1.30815 0.27531 -1.51065 0.02216 -1.48276 7 3PX -0.07391 -0.10200 0.38104 -0.30586 0.35726 8 3PY 0.56730 0.03362 0.47751 -0.14531 0.42833 9 3PZ -0.52694 -0.49201 0.29629 -0.36743 -0.20572 10 4XX 0.25618 0.10266 -0.07234 -0.29212 0.01624 11 4YY -0.20013 -0.13568 0.03388 0.24283 -0.07227 12 4ZZ -0.07740 0.02436 0.06175 0.05155 0.06720 13 4XY 0.02350 -0.17825 -0.02085 0.04190 -0.16724 14 4XZ 0.21499 0.13212 -0.06826 0.09092 -0.14904 15 4YZ -0.03883 0.25396 -0.05028 0.16846 0.10678 16 2 C 1S 0.00034 0.00045 -0.08095 -0.00657 -0.07485 17 2S 0.00546 0.00797 -0.93383 -0.06036 -0.72387 18 2PX 0.00236 0.00110 0.02897 0.00594 0.04356 19 2PY 0.04205 0.09521 0.00128 -0.16371 0.01592 20 2PZ -0.09093 -0.07578 -0.00187 -0.02805 0.00306 21 3S -0.00757 -0.02133 3.53254 0.23976 2.84997 22 3PX -0.00395 -0.00699 0.46933 0.02229 0.35448 23 3PY -0.72425 -0.54071 -0.01285 -0.03835 -0.00219 24 3PZ 0.72593 0.76606 0.00992 0.20659 -0.01683 25 4XX -0.00548 -0.00582 -0.06152 -0.00807 -0.03173 26 4YY 0.00165 0.00347 0.11765 -0.01511 -0.23138 27 4ZZ 0.00422 0.00296 -0.12929 0.01820 0.21336 28 4XY -0.07242 -0.09029 -0.00248 0.29891 -0.02736 29 4XZ 0.09328 0.01966 0.00166 0.07313 -0.00803 30 4YZ 0.00595 0.00148 -0.26457 0.00963 0.17783 31 3 C 1S 0.02927 0.00986 0.03402 0.00598 0.03197 32 2S 0.27257 0.13785 0.44467 0.10564 0.36939 33 2PX -0.05373 0.04976 0.09967 -0.18197 0.01228 34 2PY -0.09755 0.00138 -0.00272 0.13785 -0.03025 35 2PZ 0.02069 0.04680 0.03799 0.01101 -0.04372 36 3S -1.30611 -0.24365 -1.55854 -0.23032 -1.48020 37 3PX 0.07200 0.11400 0.38209 0.37542 0.29832 38 3PY 0.56356 0.04588 -0.47895 -0.21166 -0.40148 39 3PZ -0.52559 -0.50503 -0.30835 -0.33209 0.25623 40 4XX -0.25317 -0.09266 -0.07987 0.28524 -0.03297 41 4YY 0.19731 0.12761 0.04007 -0.24836 -0.02877 42 4ZZ 0.07728 -0.02656 0.06452 -0.03744 0.07359 43 4XY 0.01688 -0.17811 0.01544 0.07276 0.15219 44 4XZ 0.21022 0.12623 0.07610 0.12108 0.12591 45 4YZ 0.03826 -0.25008 -0.05524 -0.15377 0.13467 46 4 C 1S -0.02970 0.00992 0.03327 0.00714 0.03224 47 2S -0.27873 0.13935 0.43682 0.11816 0.37154 48 2PX -0.05223 -0.05012 -0.10027 0.18121 -0.01227 49 2PY 0.09642 0.00202 -0.00260 0.13798 -0.03097 50 2PZ 0.02069 -0.04655 -0.03808 -0.00830 0.04454 51 3S 1.32298 -0.24752 -1.52624 -0.29060 -1.49504 52 3PX 0.07277 -0.11204 -0.38044 -0.36585 -0.29447 53 3PY -0.55555 0.04023 -0.48240 -0.22262 -0.40474 54 3PZ -0.52506 0.50296 0.30339 0.33043 -0.25482 55 4XX 0.25598 -0.09170 -0.07642 0.29138 -0.03005 56 4YY -0.19947 0.12803 0.03754 -0.25190 -0.03088 57 4ZZ -0.07841 -0.02786 0.06298 -0.03945 0.07282 58 4XY 0.01769 0.17786 -0.01600 -0.06981 -0.15159 59 4XZ -0.21396 0.12365 0.07319 0.11520 0.12492 60 4YZ 0.03432 0.25152 0.05603 0.14857 -0.13552 61 5 C 1S 0.00035 0.00039 -0.08096 -0.00710 -0.07512 62 2S 0.00324 0.00745 -0.93374 -0.07308 -0.72948 63 2PX 0.00180 -0.00211 -0.02876 -0.00197 -0.04231 64 2PY -0.04248 0.09483 0.00154 -0.16458 0.01656 65 2PZ -0.09143 0.07557 0.00126 0.02852 -0.00231 66 3S -0.02065 -0.01454 3.52916 0.28650 2.86858 67 3PX 0.00109 0.00699 -0.46780 -0.04488 -0.36207 68 3PY 0.72798 -0.53748 -0.00446 -0.03639 -0.00294 69 3PZ 0.72832 -0.76314 -0.00383 -0.20812 0.01392 70 4XX 0.00321 -0.00757 -0.06153 0.00148 -0.03007 71 4YY -0.00101 0.00439 0.11765 -0.02407 -0.23291 72 4ZZ -0.00177 0.00382 -0.12937 0.01825 0.21324 73 4XY -0.07295 0.08961 0.00119 -0.30036 0.02819 74 4XZ -0.09320 0.01955 -0.00131 0.07381 -0.00629 75 4YZ 0.00280 -0.00340 0.26553 -0.02098 -0.18197 76 6 C 1S 0.02920 -0.00989 0.03325 0.00010 0.03263 77 2S 0.27097 -0.14294 0.43391 -0.03683 0.38156 78 2PX 0.05504 0.05299 -0.09707 -0.18242 0.02222 79 2PY 0.09865 0.00205 0.00521 0.14163 0.00790 80 2PZ 0.02158 -0.04561 0.03712 -0.01843 -0.04388 81 3S -1.30240 0.25866 -1.53724 -0.04431 -1.51554 82 3PX -0.07309 0.10540 -0.38248 0.31544 -0.35428 83 3PY -0.57015 0.03344 0.47023 -0.13612 0.43028 84 3PZ -0.53004 0.48994 -0.30243 0.37032 0.20666 85 4XX -0.25434 0.10102 -0.07600 -0.28623 0.01614 86 4YY 0.19957 -0.13255 0.03650 0.24067 -0.07148 87 4ZZ 0.07616 0.02310 0.06330 0.04899 0.06682 88 4XY 0.02153 0.17872 0.02094 -0.04536 0.16832 89 4XZ -0.21278 0.13343 -0.07125 0.09737 -0.14648 90 4YZ -0.04065 -0.25362 0.04948 -0.17573 -0.11082 91 7 H 1S 0.24109 0.10028 0.15521 0.07397 0.05050 92 2S 0.33926 0.05786 0.04060 0.00544 0.07195 93 3PX 0.08361 0.08409 0.09589 -0.05197 0.00734 94 3PY -0.07558 -0.05272 -0.06137 0.02428 0.01476 95 3PZ -0.12163 0.01899 -0.02669 -0.00929 0.02109 96 8 H 1S -0.12496 -0.16795 -0.30190 -0.09585 -0.30127 97 2S -0.22386 -0.22898 -0.25365 -0.02698 -0.16525 98 3PX 0.06355 0.11230 0.02179 0.03770 0.06479 99 3PY -0.07592 -0.02186 -0.16636 0.01304 0.14888 100 3PZ 0.05118 0.07995 -0.04756 0.01555 0.04342 101 9 H 1S 0.12784 0.17035 -0.29755 0.04071 -0.31113 102 2S 0.22211 0.23169 -0.24502 -0.00365 -0.16656 103 3PX -0.06155 -0.10956 0.01683 -0.02389 0.07111 104 3PY -0.08186 -0.02570 0.16434 -0.00315 -0.14739 105 3PZ 0.04760 0.07669 0.05013 0.01023 -0.04538 106 10 H 1S -0.00870 0.02405 0.06326 0.05928 0.20076 107 2S -0.05441 0.11970 0.01573 0.13432 0.17133 108 3PX 0.06702 -0.10719 0.13207 0.04128 0.05452 109 3PY -0.06888 0.13917 -0.08816 0.09814 0.11828 110 3PZ -0.01784 0.03877 -0.00981 0.00901 -0.01966 111 11 H 1S 0.00823 0.02286 0.06246 0.05133 0.19752 112 2S 0.05332 0.11801 0.01544 0.12539 0.16783 113 3PX 0.06931 0.10652 -0.13076 -0.04518 -0.05626 114 3PY 0.07046 0.13949 -0.08780 0.09064 0.11542 115 3PZ -0.01781 -0.03844 0.00924 -0.00878 0.02011 116 12 H 1S 0.00547 -0.02782 0.06521 -0.01625 0.20667 117 2S 0.05078 -0.12674 0.01393 -0.09499 0.18801 118 3PX -0.06962 0.09592 0.13521 -0.03586 0.05767 119 3PY -0.07028 0.13757 0.08999 0.06954 -0.13263 120 3PZ -0.01815 0.03622 0.01029 0.01117 0.01875 121 13 H 1S -0.24162 0.09957 0.15140 0.07783 0.05174 122 2S -0.33751 0.05628 0.03700 0.00733 0.07276 123 3PX 0.08514 -0.08360 -0.09426 0.05733 -0.00612 124 3PY 0.07682 -0.05276 -0.06063 0.02757 0.01541 125 3PZ -0.12080 -0.02012 0.02553 0.00720 -0.02181 126 14 H 1S 0.12817 -0.16754 -0.30117 -0.09622 -0.30211 127 2S 0.22676 -0.22891 -0.25237 -0.02776 -0.16716 128 3PX 0.06342 -0.11226 -0.02051 -0.03593 -0.06559 129 3PY 0.07819 -0.02125 -0.16595 0.02221 0.15177 130 3PZ 0.05015 -0.07989 0.04820 -0.01793 -0.04458 131 15 H 1S -0.12588 0.16952 -0.29843 0.04043 -0.31116 132 2S -0.22143 0.23006 -0.24652 -0.00357 -0.16557 133 3PX -0.06275 0.10908 -0.01824 0.02632 -0.06903 134 3PY 0.07979 -0.02564 0.16559 -0.01298 -0.15089 135 3PZ 0.04934 -0.07640 -0.04968 -0.00821 0.04580 136 16 H 1S 0.24186 -0.09603 0.15269 -0.06198 0.06137 137 2S 0.34210 -0.05457 0.04348 0.00639 0.07444 138 3PX -0.08139 0.08858 -0.09336 -0.05132 0.00187 139 3PY 0.07572 -0.05348 0.05981 0.02134 -0.01962 140 3PZ -0.12433 -0.02250 -0.02810 0.01207 0.02019 141 17 H 1S -0.24131 -0.09741 0.14888 -0.06723 0.05883 142 2S -0.34085 -0.05523 0.03872 0.00492 0.07356 143 3PX -0.08215 -0.08851 0.09187 0.05766 0.00061 144 3PY -0.07612 -0.05412 0.05905 0.02490 -0.01848 145 3PZ -0.12419 0.02239 0.02658 -0.01018 -0.01992 146 18 H 1S -0.00763 -0.02881 0.06683 -0.02304 0.20493 147 2S -0.05228 -0.12837 0.01517 -0.10315 0.18640 148 3PX -0.06585 -0.09702 -0.13639 0.03242 -0.05809 149 3PY 0.06812 0.13768 0.09001 0.07605 -0.13110 150 3PZ -0.01763 -0.03653 -0.01063 -0.01140 -0.01840 86 87 88 89 90 V V V V V Eigenvalues -- 1.76611 1.81419 1.85315 1.86140 1.90315 1 1 C 1S -0.03184 0.00590 -0.00118 0.05305 -0.01402 2 2S -0.30672 0.16934 -0.40614 0.61699 0.30886 3 2PX -0.01084 0.11024 0.04401 0.05976 0.13889 4 2PY -0.03811 -0.03160 0.14505 0.06589 -0.06040 5 2PZ -0.07339 -0.09981 0.07600 0.02274 -0.12793 6 3S 1.55391 -0.17237 0.88241 -2.53505 -0.22142 7 3PX 0.17013 0.06209 0.22007 -0.29480 -0.08531 8 3PY -0.18766 0.13730 -0.41511 -0.10756 0.12915 9 3PZ 0.04224 0.61250 -0.33997 0.27006 0.33635 10 4XX -0.10489 0.12289 -0.00380 -0.04578 -0.22607 11 4YY 0.05742 0.00060 0.09425 -0.00237 -0.01470 12 4ZZ 0.02855 -0.12581 -0.04785 0.05793 0.16474 13 4XY -0.01277 0.15325 0.06761 0.16608 -0.05120 14 4XZ -0.11046 0.24601 0.05201 -0.05515 0.28955 15 4YZ -0.17689 -0.11913 0.32540 0.15792 -0.03162 16 2 C 1S 0.01624 -0.00026 0.00251 -0.02876 -0.01019 17 2S 0.35693 -0.00036 0.04269 -0.48691 -0.05633 18 2PX 0.07778 0.00096 -0.00085 0.02868 0.03134 19 2PY 0.00442 -0.10991 -0.22615 -0.01804 -0.00080 20 2PZ 0.00107 -0.04533 -0.07967 -0.00602 -0.00036 21 3S -1.26047 0.00207 -0.16235 1.86493 0.44915 22 3PX -0.53487 -0.00446 -0.01743 0.14675 0.11531 23 3PY -0.00396 0.45806 0.15979 0.01583 0.00311 24 3PZ -0.00580 -0.33587 0.29186 0.01883 -0.00002 25 4XX -0.13950 -0.00073 0.01671 -0.24762 0.09725 26 4YY 0.12047 -0.00254 -0.02288 0.32484 -0.15729 27 4ZZ 0.00616 0.00294 0.00560 -0.07054 0.03036 28 4XY -0.00929 0.11056 0.29697 0.02208 0.00266 29 4XZ -0.00101 0.14761 0.06607 0.00570 0.00035 30 4YZ -0.26638 0.00108 -0.00030 -0.00801 -0.13348 31 3 C 1S -0.03137 -0.00606 -0.00750 0.05220 -0.01427 32 2S -0.30503 -0.17274 0.29848 0.66897 0.30850 33 2PX -0.00233 -0.11280 -0.05507 0.05179 0.13762 34 2PY 0.03070 -0.03173 0.15319 -0.04247 0.06165 35 2PZ 0.07282 -0.10113 0.07899 -0.01117 0.12879 36 3S 1.53903 0.18214 -0.45181 -2.62599 -0.21692 37 3PX 0.15092 -0.05452 -0.16889 -0.32122 -0.08549 38 3PY 0.20128 0.13709 -0.42217 0.04130 -0.13124 39 3PZ -0.02814 0.61965 -0.29303 -0.31336 -0.33402 40 4XX -0.11878 -0.12407 0.00972 -0.04503 -0.22655 41 4YY 0.06964 -0.00024 -0.09028 -0.01954 -0.01370 42 4ZZ 0.03100 0.12666 0.03696 0.06703 0.16377 43 4XY 0.00915 0.15712 0.09365 -0.15179 0.05278 44 4XZ 0.10446 0.24837 0.04691 0.06117 -0.28951 45 4YZ -0.16404 0.12177 -0.34801 0.10702 -0.03451 46 4 C 1S 0.03084 -0.00547 0.00758 -0.05240 -0.01431 47 2S 0.29818 -0.16557 -0.30031 -0.67398 0.30469 48 2PX -0.01156 0.11260 -0.05243 0.05267 -0.13838 49 2PY -0.03577 -0.03123 -0.15321 0.04167 0.05962 50 2PZ 0.07214 0.10172 0.07991 -0.01041 -0.12825 51 3S -1.51274 0.15163 0.45373 2.63632 -0.21052 52 3PX 0.17395 0.05730 -0.17299 -0.31976 0.08576 53 3PY -0.18983 0.13220 0.42172 -0.03771 -0.12734 54 3PZ -0.03821 -0.61780 -0.29367 -0.31756 0.33362 55 4XX 0.10724 -0.12274 -0.00868 0.04517 -0.22582 56 4YY -0.05834 -0.00212 0.09009 0.01924 -0.01219 57 4ZZ -0.03073 0.12723 -0.03730 -0.06667 0.16191 58 4XY 0.01629 -0.15691 0.09201 -0.15317 -0.05358 59 4XZ -0.11315 0.24867 -0.04272 -0.05945 -0.28982 60 4YZ -0.16915 -0.12157 -0.34755 0.10606 0.03290 61 5 C 1S -0.01493 -0.00059 -0.00243 0.02884 -0.01014 62 2S -0.34553 -0.00634 -0.04005 0.49055 -0.05641 63 2PX 0.07897 -0.00003 -0.00241 0.02784 -0.03078 64 2PY 0.00360 -0.11020 0.22580 0.01785 0.00077 65 2PZ -0.00079 0.04537 -0.07948 -0.00568 0.00012 66 3S 1.21288 0.02565 0.15443 -1.87359 0.44670 67 3PX -0.53013 -0.00260 -0.01365 0.14929 -0.11653 68 3PY 0.00119 0.45793 -0.16110 -0.01016 -0.00016 69 3PZ 0.00634 0.33606 0.29032 0.01759 -0.00127 70 4XX 0.14048 0.00065 -0.01998 0.24708 0.09831 71 4YY -0.11579 -0.00304 0.02493 -0.32501 -0.15754 72 4ZZ -0.01076 0.00228 -0.00451 0.07088 0.02958 73 4XY 0.00536 -0.11068 0.29585 0.02538 0.00074 74 4XZ -0.00226 0.14744 -0.06631 -0.00565 -0.00263 75 4YZ -0.26313 -0.00193 -0.00200 -0.00783 0.13279 76 6 C 1S 0.03135 0.00638 0.00108 -0.05299 -0.01422 77 2S 0.30117 0.17450 0.40394 -0.61589 0.30861 78 2PX -0.00242 -0.11031 0.04519 0.06116 -0.13827 79 2PY 0.03258 -0.03194 -0.14425 -0.06698 -0.06212 80 2PZ -0.07237 0.09916 0.07519 0.02245 0.12830 81 3S -1.52996 -0.19584 -0.87792 2.53301 -0.21637 82 3PX 0.15981 -0.06219 0.21848 -0.29836 0.08337 83 3PY 0.18643 0.14030 0.41376 0.10762 0.13316 84 3PZ 0.02333 -0.61294 -0.33637 0.26815 -0.33538 85 4XX 0.11673 0.12447 0.00245 0.04697 -0.22586 86 4YY -0.06595 -0.00121 -0.09426 0.00077 -0.01584 87 4ZZ -0.03214 -0.12534 0.04916 -0.05763 0.16534 88 4XY -0.01221 -0.15416 0.06870 0.16548 0.05029 89 4XZ 0.10650 0.24508 -0.05422 0.05464 0.28974 90 4YZ -0.16673 0.11879 0.32392 0.15924 0.03327 91 7 H 1S -0.13222 -0.05983 -0.13978 0.39846 -0.05154 92 2S -0.05591 0.02787 0.01358 0.15398 0.03870 93 3PX 0.12755 0.10493 0.07278 0.06557 0.03032 94 3PY -0.05850 -0.05672 0.02603 -0.14650 0.05904 95 3PZ -0.03516 0.04345 0.07336 -0.06353 0.06903 96 8 H 1S 0.02072 0.15545 -0.06998 -0.08714 -0.07679 97 2S 0.02306 0.02942 -0.00501 -0.21862 -0.01387 98 3PX 0.04697 -0.01704 0.07463 0.01747 0.01403 99 3PY -0.21357 -0.07180 -0.03444 -0.04844 0.12428 100 3PZ -0.05598 -0.01345 0.03288 0.04484 -0.00340 101 9 H 1S 0.01726 -0.15940 0.08457 -0.07713 -0.07649 102 2S 0.02164 -0.02921 0.03971 -0.21700 -0.01425 103 3PX 0.04859 0.01955 -0.07595 0.00710 0.01488 104 3PY 0.21390 -0.07406 -0.03969 0.04211 -0.12442 105 3PZ 0.05442 -0.01395 0.04039 -0.04068 0.00298 106 10 H 1S 0.16387 -0.07499 -0.04299 -0.15516 -0.22215 107 2S 0.18429 -0.17920 0.05289 -0.20279 0.02946 108 3PX -0.07201 -0.23062 0.03593 -0.06158 -0.01839 109 3PY 0.14436 -0.01858 -0.08899 -0.01423 -0.01401 110 3PZ 0.00092 0.03152 0.02488 0.00658 0.11391 111 11 H 1S -0.16915 -0.07700 0.04326 0.15466 -0.22134 112 2S -0.19284 -0.18127 -0.05267 0.20243 0.02967 113 3PX -0.07049 0.23070 0.03544 -0.06090 0.01879 114 3PY -0.15136 -0.01839 0.08904 0.01339 -0.01311 115 3PZ 0.00107 -0.03140 0.02551 0.00655 -0.11342 116 12 H 1S 0.16480 0.08107 0.06934 -0.14500 -0.22029 117 2S 0.18923 0.18441 -0.01953 -0.20930 0.02843 118 3PX -0.07127 0.23082 -0.02796 -0.06581 -0.01783 119 3PY -0.14832 -0.02116 -0.09102 0.00035 0.01276 120 3PZ -0.00106 0.03323 0.02659 -0.00180 -0.11288 121 13 H 1S 0.12836 -0.05706 0.13947 -0.39973 -0.05214 122 2S 0.05313 0.02846 -0.01323 -0.15328 0.03881 123 3PX 0.12561 -0.10418 0.07292 0.06417 -0.03064 124 3PY 0.05806 -0.05740 -0.02551 0.14662 0.05933 125 3PZ -0.03558 -0.04370 0.07358 -0.06381 -0.06933 126 14 H 1S -0.01237 0.15432 0.06946 0.08806 -0.07735 127 2S -0.01908 0.02824 0.00545 0.21883 -0.01377 128 3PX 0.04895 0.01774 0.07383 0.01720 -0.01444 129 3PY 0.21117 -0.07007 0.03462 0.04773 0.12472 130 3PZ -0.05448 0.01283 0.03255 0.04484 0.00375 131 15 H 1S -0.01463 -0.16045 -0.08342 0.07685 -0.07448 132 2S -0.01985 -0.03060 -0.03902 0.21821 -0.01389 133 3PX 0.04939 -0.01912 -0.07564 0.00740 -0.01349 134 3PY -0.21005 -0.07571 0.03970 -0.04211 -0.12388 135 3PZ 0.05387 0.01477 0.04051 -0.04119 -0.00301 136 16 H 1S 0.13456 0.06008 -0.07438 -0.41542 -0.05013 137 2S 0.05736 -0.02494 0.04007 -0.15047 0.03848 138 3PX 0.12860 0.10586 -0.08038 0.05459 -0.02943 139 3PY -0.05829 -0.05787 -0.00441 -0.14984 -0.05932 140 3PZ 0.03293 -0.04373 0.06133 0.07370 0.06820 141 17 H 1S -0.13261 0.05714 0.07380 0.41680 -0.04882 142 2S -0.05774 -0.02637 -0.03919 0.14927 0.03863 143 3PX 0.12677 -0.10528 -0.07992 0.05286 0.02986 144 3PY 0.05859 -0.05893 0.00402 0.14967 -0.05878 145 3PZ 0.03412 0.04341 0.06167 0.07423 -0.06812 146 18 H 1S -0.16625 0.07881 -0.06811 0.14522 -0.22101 147 2S -0.18682 0.18170 0.01853 0.20911 0.02964 148 3PX -0.07128 -0.23089 -0.02863 -0.06710 0.01740 149 3PY 0.14596 -0.02096 0.09148 -0.00020 0.01346 150 3PZ -0.00024 -0.03339 0.02547 -0.00220 0.11378 91 92 93 94 95 V V V V V Eigenvalues -- 1.93702 1.93892 1.97045 1.97421 2.01396 1 1 C 1S -0.01505 0.02212 0.01768 0.00391 -0.00247 2 2S -0.38614 -0.03620 0.19566 -0.21752 0.34593 3 2PX 0.05803 0.03519 0.19243 -0.14257 0.04806 4 2PY 0.07967 0.07863 0.11914 0.08255 -0.06331 5 2PZ 0.01292 0.02682 0.00405 0.08487 -0.10885 6 3S 0.89937 -0.61089 -0.85066 -0.15522 -0.39153 7 3PX -0.05936 -0.34337 -0.19882 0.41649 0.10905 8 3PY -0.07616 0.08402 0.17632 -0.20196 0.11423 9 3PZ -0.08069 0.25515 -0.16588 -0.06725 0.39812 10 4XX 0.11662 0.08056 -0.07564 0.16661 -0.08879 11 4YY 0.07407 0.22833 0.18112 -0.14019 -0.17304 12 4ZZ -0.15982 -0.27280 -0.09199 0.00285 0.18473 13 4XY 0.08178 0.16830 0.18347 0.21943 0.02328 14 4XZ 0.04711 0.04910 0.09620 -0.15346 0.20704 15 4YZ 0.00874 -0.17837 0.11271 0.13252 -0.04764 16 2 C 1S 0.02214 0.00558 -0.01372 0.00109 -0.00025 17 2S -0.15902 -0.04125 -0.87082 0.07725 -0.01153 18 2PX -0.17011 -0.04360 -0.25133 0.02298 -0.00363 19 2PY 0.02508 -0.09511 -0.01754 -0.16642 0.07089 20 2PZ 0.00877 -0.03002 -0.01011 -0.11030 -0.03920 21 3S -0.42747 -0.10809 1.66834 -0.14592 0.02261 22 3PX 0.37987 0.09749 0.75507 -0.06670 0.01060 23 3PY -0.08879 0.34119 0.04273 0.43661 0.12237 24 3PZ 0.02747 -0.11955 0.03873 0.40726 -0.01881 25 4XX 0.18482 0.04691 0.12489 -0.01261 0.00156 26 4YY 0.18214 0.04682 0.20168 -0.01601 0.00269 27 4ZZ -0.29657 -0.07551 -0.21603 0.01866 -0.00248 28 4XY -0.04901 0.18618 0.02110 0.22408 -0.00082 29 4XZ -0.06191 0.24407 -0.01372 -0.17392 -0.33057 30 4YZ 0.17555 0.04689 0.24664 -0.02162 0.00191 31 3 C 1S -0.00250 -0.02666 0.01675 -0.00688 0.00312 32 2S -0.35723 -0.15792 0.24293 0.17367 -0.34142 33 2PX 0.06712 -0.00469 0.21736 0.10424 -0.04302 34 2PY -0.10829 0.03017 -0.09889 0.10178 -0.06673 35 2PZ -0.02463 0.01628 0.01399 0.08303 -0.10975 36 3S 0.49242 0.97482 -0.82329 0.30780 0.36709 37 3PX -0.21158 0.27736 -0.27409 -0.37003 -0.11614 38 3PY 0.02946 0.10994 -0.21704 -0.17191 0.10796 39 3PZ -0.05201 0.26687 0.14422 -0.09305 0.40228 40 4XX 0.14416 -0.01447 -0.10592 -0.14752 0.08695 41 4YY 0.17026 -0.16481 0.19898 0.10853 0.17734 42 4ZZ -0.26999 0.16294 -0.08673 0.00860 -0.18605 43 4XY -0.15756 0.11009 -0.14146 0.24893 0.01866 44 4XZ -0.06227 0.02011 -0.12630 -0.12990 0.20660 45 4YZ -0.07489 0.16151 0.08457 -0.14955 0.05247 46 4 C 1S 0.00244 0.02676 0.01656 -0.00678 0.00314 47 2S 0.35509 0.15654 0.24009 0.17728 -0.34101 48 2PX 0.06827 -0.00358 -0.21621 -0.10392 0.04337 49 2PY 0.10814 -0.03034 -0.09973 0.10205 -0.06633 50 2PZ -0.02441 0.01687 -0.01392 -0.08338 0.10994 51 3S -0.49267 -0.97473 -0.81110 0.30051 0.36509 52 3PX -0.21758 0.27607 0.27187 0.36992 0.11659 53 3PY -0.02777 -0.10842 -0.21439 -0.17028 0.10631 54 3PZ -0.04889 0.26699 -0.14517 0.09358 -0.40213 55 4XX -0.14171 0.01596 -0.10778 -0.14746 0.08769 56 4YY -0.17393 0.16435 0.19917 0.10475 0.17694 57 4ZZ 0.27089 -0.16352 -0.08505 0.01166 -0.18638 58 4XY -0.15551 0.11099 0.13956 -0.25089 -0.01840 59 4XZ 0.06412 -0.01992 -0.12657 -0.13029 0.20624 60 4YZ -0.07465 0.16084 -0.08602 0.14850 -0.05147 61 5 C 1S -0.02220 -0.00553 -0.01369 0.00087 -0.00021 62 2S 0.16236 0.04245 -0.86804 0.07927 -0.01235 63 2PX -0.17115 -0.04416 0.25050 -0.02379 0.00411 64 2PY -0.02360 0.09528 -0.01517 -0.16647 0.07049 65 2PZ 0.00792 -0.03031 0.00891 0.11018 0.03925 66 3S 0.42326 0.10544 1.66239 -0.14277 0.02244 67 3PX 0.38222 0.09886 -0.75229 0.06767 -0.01312 68 3PY 0.08425 -0.34224 0.03858 0.43674 0.12258 69 3PZ 0.03058 -0.11789 -0.03668 -0.40679 0.01887 70 4XX -0.18442 -0.04957 0.12484 -0.01396 0.00069 71 4YY -0.18409 -0.04445 0.19972 -0.01870 0.00268 72 4ZZ 0.29734 0.07578 -0.21432 0.02182 -0.00150 73 4XY -0.04591 0.18686 -0.02055 -0.22376 0.00048 74 4XZ 0.06352 -0.24278 -0.01209 -0.17392 -0.33093 75 4YZ 0.17724 0.04526 -0.24500 0.02395 -0.00337 76 6 C 1S 0.01485 -0.02210 0.01768 0.00404 -0.00258 77 2S 0.38860 0.03415 0.19803 -0.21398 0.34416 78 2PX 0.05754 0.03573 -0.19247 0.14297 -0.04776 79 2PY -0.08117 -0.07835 0.11700 0.08273 -0.06317 80 2PZ 0.01404 0.02636 -0.00347 -0.08451 0.10876 81 3S -0.89400 0.61517 -0.85220 -0.16249 -0.38680 82 3PX -0.05574 -0.34194 0.19853 -0.41619 -0.11146 83 3PY 0.07840 -0.08618 0.17777 -0.20473 0.11267 84 3PZ -0.08237 0.25479 0.16585 0.06619 -0.39749 85 4XX -0.11936 -0.08079 -0.07508 0.16630 -0.08848 86 4YY -0.07308 -0.22620 0.17983 -0.14337 -0.17423 87 4ZZ 0.16093 0.27121 -0.09156 0.00600 0.18559 88 4XY 0.08571 0.16966 -0.18288 -0.21645 -0.02436 89 4XZ -0.04454 -0.04812 0.09558 -0.15372 0.20718 90 4YZ 0.00972 -0.17967 -0.11023 -0.13473 0.04626 91 7 H 1S -0.12033 0.00703 0.00207 -0.28340 -0.10909 92 2S -0.07072 -0.02392 -0.00535 0.00300 -0.02210 93 3PX 0.13665 -0.10637 0.05055 0.07974 -0.04211 94 3PY -0.03327 -0.00920 -0.06091 0.12784 0.02798 95 3PZ 0.05499 -0.07091 0.00677 0.06569 -0.08105 96 8 H 1S 0.19132 0.22240 0.02409 -0.17293 -0.16907 97 2S 0.00864 -0.04127 -0.13284 0.00261 0.08216 98 3PX -0.10923 -0.12818 -0.04688 0.07222 0.05985 99 3PY -0.04431 -0.08969 0.04105 -0.02953 0.07032 100 3PZ -0.00799 -0.01338 0.07169 -0.04619 -0.11847 101 9 H 1S 0.27203 -0.10454 0.05258 0.16697 0.16954 102 2S -0.01246 0.04192 -0.12887 0.02096 -0.08467 103 3PX -0.15637 0.06089 -0.05879 -0.06322 -0.06172 104 3PY 0.08138 -0.05832 -0.04809 -0.02173 0.06978 105 3PZ 0.01405 -0.00853 -0.07607 -0.03298 -0.12029 106 10 H 1S -0.05637 -0.19732 0.16499 -0.00144 -0.25567 107 2S 0.17110 0.13305 0.10470 -0.00639 0.10511 108 3PX -0.02340 -0.04035 -0.03609 -0.02019 0.03207 109 3PY 0.04651 0.03178 0.10369 0.00855 -0.03395 110 3PZ 0.06017 0.13304 -0.01291 -0.02774 0.11502 111 11 H 1S 0.05478 0.19793 0.16560 0.00074 -0.25462 112 2S -0.17136 -0.13435 0.10352 -0.00892 0.10540 113 3PX -0.02364 -0.04010 0.03515 0.01961 -0.03171 114 3PY -0.04793 -0.03253 0.10293 0.00780 -0.03385 115 3PZ 0.05923 0.13331 0.01366 0.02939 -0.11479 116 12 H 1S -0.14397 0.14708 0.15649 -0.02816 0.26004 117 2S 0.21340 -0.03453 0.10747 -0.01000 -0.10308 118 3PX -0.04126 0.02611 -0.02885 0.02697 -0.03330 119 3PY -0.05708 0.00636 -0.09885 0.02623 -0.03548 120 3PZ -0.11522 0.08889 0.00557 -0.03055 0.11585 121 13 H 1S 0.12357 -0.00517 0.00194 -0.28156 -0.10925 122 2S 0.07117 0.02313 -0.00593 0.00325 -0.02268 123 3PX 0.13761 -0.10548 -0.04969 -0.07953 0.04167 124 3PY 0.03338 0.00796 -0.06109 0.12716 0.02809 125 3PZ 0.05517 -0.07038 -0.00651 -0.06587 0.08060 126 14 H 1S -0.19088 -0.22095 0.02429 -0.17495 -0.16905 127 2S -0.00749 0.04170 -0.13272 0.00280 0.08282 128 3PX -0.10872 -0.12785 0.04589 -0.07341 -0.05973 129 3PY 0.04474 0.08838 0.04153 -0.02856 0.07043 130 3PZ -0.00723 -0.01295 -0.07258 0.04588 0.11859 131 15 H 1S -0.27365 0.10440 0.05054 0.16476 0.17020 132 2S 0.01224 -0.04197 -0.12724 0.02099 -0.08453 133 3PX -0.15723 0.06058 0.05844 0.06219 0.06239 134 3PY -0.08195 0.05952 -0.04778 -0.02270 0.06958 135 3PZ 0.01439 -0.00906 0.07453 0.03296 0.12013 136 16 H 1S 0.10315 0.06652 0.05156 0.27927 0.11110 137 2S 0.07358 0.01252 -0.00538 -0.00278 0.02227 138 3PX 0.07035 0.15859 -0.03149 0.08777 -0.04237 139 3PY -0.03371 -0.00628 0.08070 0.11574 0.03008 140 3PZ -0.01359 -0.08651 -0.00728 -0.06511 0.07990 141 17 H 1S -0.10714 -0.06728 0.05253 0.27713 0.11016 142 2S -0.07334 -0.01307 -0.00589 -0.00330 0.02218 143 3PX 0.07119 0.15812 0.03241 -0.08697 0.04267 144 3PY 0.03229 0.00697 0.08232 0.11493 0.03011 145 3PZ -0.01437 -0.08613 0.00740 0.06506 -0.07960 146 18 H 1S 0.14240 -0.14688 0.15845 -0.02603 0.25988 147 2S -0.21441 0.03426 0.10787 -0.01257 -0.10335 148 3PX -0.04124 0.02642 0.02898 -0.02737 0.03381 149 3PY 0.05662 -0.00604 -0.09933 0.02634 -0.03569 150 3PZ -0.11525 0.08874 -0.00618 0.02891 -0.11556 96 97 98 99 100 V V V V V Eigenvalues -- 2.03492 2.07216 2.08933 2.17045 2.17498 1 1 C 1S -0.01378 0.01670 -0.03109 0.00490 -0.02346 2 2S 0.08720 -0.09644 -0.04424 -0.08680 -0.12981 3 2PX 0.02988 -0.08897 0.06512 0.05481 0.00629 4 2PY -0.04439 0.10068 -0.09617 -0.00995 -0.12675 5 2PZ 0.02016 -0.00841 0.03312 0.10686 0.06479 6 3S 0.19324 -0.18710 1.16558 0.02955 0.87970 7 3PX 0.12485 0.25373 0.23058 -0.20462 0.03352 8 3PY -0.15313 -0.01943 -0.29741 0.16974 0.21769 9 3PZ -0.17118 0.19966 -0.49159 -0.55564 -0.47553 10 4XX -0.03197 0.08229 0.05348 0.09143 0.16384 11 4YY 0.07608 -0.26275 0.15847 0.11505 0.04025 12 4ZZ -0.08741 0.26383 -0.23678 -0.18082 -0.20071 13 4XY -0.19869 0.14014 -0.09278 -0.12885 -0.06698 14 4XZ -0.07283 -0.03720 -0.12923 -0.00180 0.06108 15 4YZ 0.04632 0.07289 0.11360 0.06051 0.04713 16 2 C 1S -0.00022 -0.00563 0.02814 0.00005 0.00020 17 2S -0.00281 -0.06500 0.03435 -0.00284 0.00309 18 2PX 0.00070 0.00079 -0.04172 -0.00188 0.00110 19 2PY 0.04513 0.00017 -0.00026 0.07944 -0.05719 20 2PZ 0.11543 -0.00047 -0.00015 -0.13586 -0.08683 21 3S 0.01566 0.39327 -0.94354 -0.00072 -0.00935 22 3PX 0.00162 0.14838 -0.63929 0.00366 -0.00583 23 3PY -0.12638 0.00080 -0.00123 -0.29327 -0.44790 24 3PZ -0.26411 -0.00088 -0.00026 0.75665 0.39436 25 4XX 0.00076 0.04086 -0.14585 0.00125 -0.00226 26 4YY -0.00086 0.11063 -0.06678 -0.00182 -0.00052 27 4ZZ 0.00044 -0.09837 0.24305 0.00086 0.00226 28 4XY -0.22707 0.00082 0.00038 0.12604 -0.09820 29 4XZ 0.30796 -0.00092 -0.00063 -0.19550 -0.24420 30 4YZ 0.00146 -0.03273 0.07584 -0.00056 -0.00209 31 3 C 1S 0.01459 0.01654 -0.03113 -0.00528 0.02311 32 2S -0.07667 -0.09599 -0.04223 0.08409 0.13002 33 2PX -0.02955 -0.08957 0.06487 -0.05410 -0.00672 34 2PY -0.04427 -0.10116 0.09768 -0.00996 -0.12525 35 2PZ 0.01942 0.00783 -0.03269 0.10699 0.06469 36 3S -0.23069 -0.18828 1.16109 -0.01106 -0.86762 37 3PX -0.12731 0.25673 0.22535 0.20559 -0.03006 38 3PY -0.16047 0.02285 0.29317 0.17077 0.22486 39 3PZ -0.17197 -0.19604 0.49230 -0.54744 -0.47433 40 4XX 0.03398 0.08268 0.05297 -0.09122 -0.16273 41 4YY -0.07736 -0.26507 0.15953 -0.11519 -0.04125 42 4ZZ 0.08693 0.26546 -0.23770 0.18102 0.20003 43 4XY -0.19770 -0.13766 0.09126 -0.13116 -0.06633 44 4XZ -0.07091 0.03716 0.13085 -0.00156 0.05936 45 4YZ -0.04717 0.07243 0.11374 -0.06126 -0.04651 46 4 C 1S -0.01444 0.01663 0.03110 -0.00520 -0.02317 47 2S 0.07684 -0.09814 0.04365 0.08849 -0.13282 48 2PX -0.03008 0.09055 0.06547 0.05397 -0.00731 49 2PY 0.04321 -0.10208 -0.09728 -0.00781 0.12517 50 2PZ 0.01955 -0.00817 -0.03266 -0.10645 0.06583 51 3S 0.22710 -0.18728 -1.16342 -0.02402 0.87373 52 3PX -0.12690 -0.25687 0.22556 -0.20438 -0.02709 53 3PY 0.15880 0.02409 -0.29127 0.16184 -0.22340 54 3PZ -0.17368 0.19891 0.49303 0.54549 -0.48164 55 4XX -0.03260 0.08104 -0.05372 -0.08874 0.16363 56 4YY 0.07532 -0.26562 -0.15813 -0.11294 0.04150 57 4ZZ -0.08579 0.26807 0.23664 0.17573 -0.20081 58 4XY -0.19704 0.14157 0.09212 0.12929 -0.06755 59 4XZ 0.07136 0.03662 -0.13150 -0.00300 -0.05924 60 4YZ -0.04808 -0.07204 0.11386 0.06258 -0.04859 61 5 C 1S 0.00021 -0.00564 -0.02811 -0.00033 0.00006 62 2S -0.00200 -0.06543 -0.03388 -0.00628 0.00089 63 2PX 0.00283 -0.00040 -0.04183 0.00092 -0.00011 64 2PY -0.04539 0.00062 0.00063 0.08027 0.05622 65 2PZ 0.11538 -0.00010 -0.00061 0.13455 -0.08855 66 3S -0.00812 0.39247 0.94210 0.02273 -0.00309 67 3PX -0.00374 -0.14917 -0.63769 -0.01156 -0.00078 68 3PY 0.12748 -0.00097 -0.00456 -0.28656 0.45205 69 3PZ -0.26424 0.00311 0.00250 -0.75062 0.40409 70 4XX 0.00029 0.04121 0.14497 0.00241 0.00247 71 4YY 0.00049 0.11135 0.06672 -0.00356 0.00108 72 4ZZ 0.00006 -0.09940 -0.24237 0.00167 -0.00320 73 4XY -0.22715 0.00057 0.00128 -0.12788 -0.09643 74 4XZ -0.30790 -0.00052 -0.00016 -0.19240 0.24691 75 4YZ -0.00080 0.03333 0.07572 -0.00022 -0.00022 76 6 C 1S 0.01397 0.01662 0.03103 0.00581 0.02330 77 2S -0.08778 -0.09620 0.04501 -0.07889 0.12917 78 2PX 0.02989 0.08856 0.06376 -0.05461 0.00737 79 2PY 0.04595 0.10086 0.09552 -0.00843 0.12686 80 2PZ 0.01985 0.00901 0.03325 -0.10612 0.06658 81 3S -0.19789 -0.18606 -1.16279 -0.01299 -0.87449 82 3PX 0.12329 -0.25409 0.23193 0.21098 0.02996 83 3PY 0.15350 -0.02143 0.30013 0.17494 -0.22228 84 3PZ -0.16955 -0.20106 -0.48976 0.54349 -0.48449 85 4XX 0.03384 0.08359 -0.05336 0.08893 -0.16446 86 4YY -0.07843 -0.26354 -0.15774 0.11610 -0.04288 87 4ZZ 0.08878 0.26315 0.23548 -0.17968 0.20391 88 4XY -0.20029 -0.13770 -0.09080 0.12811 -0.06901 89 4XZ 0.07126 -0.03733 0.12876 -0.00108 -0.06144 90 4YZ 0.04466 -0.07410 0.11392 -0.05590 0.04649 91 7 H 1S 0.08363 0.24484 -0.12693 0.18154 0.20904 92 2S -0.11340 -0.04673 0.03467 0.04016 0.08356 93 3PX 0.10383 -0.08967 0.02838 0.00109 -0.18002 94 3PY -0.09889 -0.13615 0.02949 -0.12433 0.04569 95 3PZ 0.14854 0.09154 -0.24699 -0.02859 0.21394 96 8 H 1S 0.22206 0.02556 -0.03561 -0.25854 -0.19750 97 2S -0.02915 -0.00654 -0.04630 -0.09626 0.00111 98 3PX -0.01435 -0.11052 0.13283 -0.14211 0.13979 99 3PY 0.02403 0.08499 -0.03600 -0.00935 0.05111 100 3PZ 0.18964 -0.00174 0.03558 -0.29678 0.02077 101 9 H 1S -0.22458 0.02615 -0.03492 0.25763 0.19689 102 2S 0.02688 -0.00687 -0.04734 0.09786 -0.00205 103 3PX 0.01558 -0.10999 0.13202 0.14177 -0.13888 104 3PY 0.02493 -0.08675 0.03714 -0.00841 0.04817 105 3PZ 0.18937 0.00011 -0.03679 -0.29656 0.02075 106 10 H 1S -0.06410 -0.17336 -0.17027 0.19737 -0.15213 107 2S -0.07688 0.00751 0.00303 0.08566 0.00421 108 3PX 0.00569 0.13993 0.07432 -0.05599 0.07873 109 3PY -0.09517 0.04071 -0.02352 -0.05491 0.16394 110 3PZ 0.07427 0.07741 0.15504 -0.07529 0.11032 111 11 H 1S 0.06447 -0.17312 0.17151 0.19639 0.14816 112 2S 0.07742 0.00792 -0.00333 0.08617 -0.00568 113 3PX 0.00462 -0.13941 0.07481 0.05773 0.07785 114 3PY 0.09640 0.04004 0.02306 -0.05725 -0.16294 115 3PZ 0.07453 -0.07767 0.15579 0.07606 0.10870 116 12 H 1S 0.05998 -0.17578 -0.17282 -0.19157 0.14969 117 2S 0.07557 0.00861 0.00391 -0.08738 -0.00350 118 3PX -0.00557 0.14094 0.07595 0.05484 -0.08047 119 3PY -0.09518 -0.04166 0.02079 -0.05717 0.16481 120 3PZ 0.07392 -0.07837 -0.15652 -0.07368 0.10697 121 13 H 1S -0.08274 0.24685 0.12718 0.17872 -0.21070 122 2S 0.11280 -0.04709 -0.03374 0.04147 -0.08386 123 3PX 0.10340 0.09031 0.02813 -0.00279 -0.18057 124 3PY 0.09822 -0.13664 -0.02943 -0.12363 -0.04577 125 3PZ 0.14829 -0.09445 -0.24710 0.02992 0.21275 126 14 H 1S -0.22166 0.02703 0.03591 -0.25690 0.20178 127 2S 0.02865 -0.00670 0.04603 -0.09667 -0.00049 128 3PX -0.01356 0.11043 0.13233 0.14439 0.13861 129 3PY -0.02334 0.08568 0.03581 -0.01106 -0.05029 130 3PZ 0.18856 0.00045 0.03482 0.29701 0.01670 131 15 H 1S 0.22483 0.02538 0.03430 0.25381 -0.19952 132 2S -0.02723 -0.00654 0.04726 0.09715 0.00040 133 3PX 0.01712 0.11083 0.13104 -0.14210 -0.13720 134 3PY -0.02615 -0.08624 -0.03628 -0.00910 -0.04890 135 3PZ 0.18952 -0.00149 -0.03734 0.29631 0.01760 136 16 H 1S 0.08315 0.24398 0.12329 -0.18013 0.21193 137 2S -0.11396 -0.04701 -0.03463 -0.04162 0.08334 138 3PX -0.10410 0.08932 0.02572 0.00638 0.18061 139 3PY 0.09896 0.13467 0.02720 -0.12679 -0.04554 140 3PZ 0.14983 0.09386 0.24429 0.02840 0.21517 141 17 H 1S -0.08114 0.24412 -0.12565 -0.18276 -0.20900 142 2S 0.11409 -0.04804 0.03513 -0.04340 -0.08186 143 3PX -0.10387 -0.09004 0.02687 -0.00394 0.18103 144 3PY -0.09820 0.13471 -0.02901 -0.12541 0.04793 145 3PZ 0.14928 -0.09335 0.24463 -0.02544 0.21465 146 18 H 1S -0.05979 -0.17330 0.17312 -0.19682 -0.14885 147 2S -0.07470 0.00939 -0.00383 -0.08564 0.00574 148 3PX -0.00654 -0.14026 0.07673 -0.05335 -0.08016 149 3PY 0.09480 -0.04164 -0.02110 -0.05691 -0.16461 150 3PZ 0.07399 0.07684 -0.15667 0.07653 0.10674 101 102 103 104 105 V V V V V Eigenvalues -- 2.20782 2.23191 2.23372 2.27991 2.28014 1 1 C 1S 0.04364 -0.01050 -0.02913 -0.10527 -0.02209 2 2S 0.34055 -0.43476 0.00894 -0.93352 -0.49439 3 2PX 0.12659 0.01625 0.01377 -0.06989 0.10730 4 2PY 0.02772 0.03570 -0.06061 0.00684 0.08990 5 2PZ -0.01011 0.08309 -0.02226 -0.11816 0.02893 6 3S -1.74422 1.26702 0.78177 4.80204 1.76419 7 3PX 0.27185 -0.01985 0.18382 0.58782 0.35189 8 3PY 1.02076 -0.13808 -0.19059 -1.73840 -0.51080 9 3PZ 0.33612 -0.32739 -0.35968 -0.52856 -0.21120 10 4XX 0.20682 -0.10228 0.13633 -0.04222 0.09021 11 4YY -0.17411 -0.03446 -0.00915 0.13060 -0.05846 12 4ZZ -0.04831 0.20201 -0.14732 -0.01120 0.00789 13 4XY -0.06145 0.00426 -0.03861 0.27459 -0.20548 14 4XZ 0.02530 0.04671 -0.03784 -0.13085 -0.03662 15 4YZ -0.12608 0.05096 0.15001 0.30896 0.14462 16 2 C 1S -0.09697 0.01960 0.00416 0.10983 -0.01085 17 2S -0.85383 0.29183 0.06903 0.26714 0.26651 18 2PX -0.02298 -0.03130 -0.00398 -0.29650 -0.01951 19 2PY -0.00125 0.00792 -0.04049 -0.00582 -0.00081 20 2PZ 0.00031 0.03282 -0.13329 0.00142 -0.00073 21 3S 3.85608 -1.34238 -0.28650 -4.54466 -1.12067 22 3PX 1.68235 -0.26847 -0.05478 -1.52801 -0.24621 23 3PY 0.00069 0.08898 -0.38923 -0.01595 -0.00136 24 3PZ -0.00153 -0.10949 0.43496 -0.01263 -0.00128 25 4XX 0.43180 -0.04155 -0.01057 -0.01317 -0.10270 26 4YY -0.14462 0.12372 0.03105 -0.20528 0.26991 27 4ZZ -0.28280 -0.07990 -0.01994 0.28546 -0.22165 28 4XY -0.00014 0.04130 -0.18865 -0.00752 -0.00356 29 4XZ -0.00279 0.03023 -0.12689 -0.00101 0.00247 30 4YZ 0.06535 0.04869 0.01047 -0.17828 0.11171 31 3 C 1S 0.04453 -0.02199 0.02378 -0.10297 -0.02119 32 2S 0.34146 -0.38584 -0.18486 -0.93656 -0.48417 33 2PX 0.12633 0.02184 -0.00755 -0.06917 0.11233 34 2PY -0.02993 -0.00442 -0.06856 -0.01010 -0.08430 35 2PZ 0.01156 -0.06498 -0.06125 0.11371 -0.03327 36 3S -1.76659 1.47886 -0.23771 4.75283 1.74377 37 3PX 0.27383 0.05902 -0.19812 0.57213 0.32920 38 3PY -1.02087 0.20607 -0.13877 1.71945 0.48845 39 3PZ -0.34904 0.45337 -0.18647 0.52677 0.23222 40 4XX 0.20311 -0.03099 -0.17053 -0.04869 0.08611 41 4YY -0.17207 -0.03222 -0.00517 0.13162 -0.05556 42 4ZZ -0.04543 0.11305 0.22258 -0.00305 0.00839 43 4XY 0.06383 0.01501 -0.03176 -0.27005 0.20567 44 4XZ -0.02401 -0.02644 -0.06317 0.12729 0.03655 45 4YZ -0.12853 0.11205 -0.11740 0.30412 0.14344 46 4 C 1S 0.04398 0.02201 -0.02432 0.08186 0.06675 47 2S 0.34219 0.38585 0.17866 0.97055 0.42047 48 2PX -0.12654 0.02145 -0.00655 0.04085 -0.12378 49 2PY -0.02941 0.00498 0.06849 0.07227 -0.04550 50 2PZ -0.01205 -0.06507 -0.06068 0.04668 0.10976 51 3S -1.75461 -1.47779 0.26121 -4.36107 -2.58523 52 3PX -0.27382 0.06021 -0.19459 0.62349 0.24306 53 3PY -1.02038 -0.20621 0.15080 -1.47046 -1.02111 54 3PZ 0.34385 0.45368 -0.19433 0.51262 0.26634 55 4XX 0.20725 0.03116 0.16824 -0.03329 0.09379 56 4YY -0.17308 0.03419 0.00729 -0.04045 -0.13740 57 4ZZ -0.04918 -0.11512 -0.22181 -0.00677 0.00622 58 4XY -0.06255 0.01485 -0.03123 -0.01282 -0.33920 59 4XZ -0.02410 0.02570 0.06378 -0.10963 -0.07783 60 4YZ 0.12682 0.11223 -0.12001 0.30381 0.14539 61 5 C 1S -0.09714 -0.01934 -0.00297 -0.06124 -0.09174 62 2S -0.85445 -0.29139 -0.05809 -0.37331 -0.03881 63 2PX 0.02262 -0.03080 -0.00493 -0.20309 -0.21665 64 2PY -0.00008 -0.00916 0.03995 0.00264 0.00167 65 2PZ -0.00225 0.03206 -0.13416 0.00035 0.00260 66 3S 3.86191 1.33614 0.23684 3.74382 2.80555 67 3PX -1.68383 -0.26550 -0.03399 -1.15653 -1.02382 68 3PY 0.00101 -0.09188 0.39055 0.00389 0.00372 69 3PZ 0.01340 -0.10352 0.43933 -0.00087 -0.00677 70 4XX 0.43166 0.04110 0.00724 0.08613 -0.05566 71 4YY -0.14471 -0.12483 -0.03051 -0.07706 0.33020 72 4ZZ -0.28281 0.08166 0.02250 -0.00934 -0.36086 73 4XY -0.00041 0.04367 -0.18795 -0.00574 -0.00446 74 4XZ -0.00253 -0.02997 0.12733 -0.00003 0.00227 75 4YZ -0.06539 0.04905 0.01193 -0.02729 -0.20741 76 6 C 1S 0.04449 0.01026 0.02857 0.08369 0.06716 77 2S 0.34464 0.43542 -0.01263 0.97150 0.40951 78 2PX -0.12637 0.01762 0.01520 0.04056 -0.12134 79 2PY 0.02792 -0.03627 0.06027 -0.07219 0.05128 80 2PZ 0.01009 0.08376 -0.02219 -0.05158 -0.10853 81 3S -1.77294 -1.26204 -0.76028 -4.40162 -2.59206 82 3PX -0.26885 -0.01938 0.18634 0.63487 0.22546 83 3PY 1.02464 0.13510 0.17915 1.49456 1.01775 84 3PZ -0.34497 -0.32809 -0.35495 -0.50166 -0.27507 85 4XX 0.20374 0.10112 -0.13906 -0.04420 0.08843 86 4YY -0.17399 0.03405 0.00964 -0.03986 -0.13654 87 4ZZ -0.04516 -0.20071 0.14970 0.00482 0.01332 88 4XY 0.06252 0.00217 -0.04077 0.01415 0.34212 89 4XZ 0.02511 -0.04740 0.03672 0.11015 0.07812 90 4YZ 0.12960 0.05194 0.14801 0.30965 0.14676 91 7 H 1S 0.03475 -0.08282 -0.00063 0.01826 -0.08956 92 2S -0.12355 -0.15632 -0.12266 0.00458 0.02464 93 3PX -0.20436 0.02252 -0.00940 -0.09899 0.16035 94 3PY 0.15649 -0.07205 -0.01130 -0.06664 0.01586 95 3PZ -0.04721 -0.19547 -0.16336 0.09434 0.14446 96 8 H 1S -0.15724 0.15530 -0.10659 0.11028 0.14773 97 2S 0.07157 0.04831 -0.09413 0.09116 -0.02502 98 3PX -0.11918 -0.03142 -0.15672 0.11658 -0.07271 99 3PY -0.02760 0.13173 0.19535 -0.06695 0.08950 100 3PZ -0.05103 0.10406 -0.14326 -0.02151 0.08212 101 9 H 1S -0.15540 0.08832 0.16243 0.10666 0.14447 102 2S 0.06944 -0.00060 0.10160 0.08503 -0.02027 103 3PX -0.12423 -0.10066 0.12389 0.11104 -0.06275 104 3PY 0.02804 -0.20374 0.11064 0.07255 -0.08525 105 3PZ 0.05537 -0.02193 -0.17531 0.03019 -0.08617 106 10 H 1S 0.15344 0.19743 -0.07363 0.33718 0.17737 107 2S -0.09733 -0.19819 0.01427 0.16679 0.10384 108 3PX -0.07053 0.24256 -0.12251 -0.03096 0.14182 109 3PY -0.07640 0.30992 -0.17579 -0.03395 -0.17399 110 3PZ 0.01900 -0.09604 0.08787 0.00623 -0.01833 111 11 H 1S 0.15409 -0.19891 0.07108 -0.35371 -0.15110 112 2S -0.09704 0.19917 -0.01208 -0.18719 -0.06252 113 3PX 0.07057 0.24470 -0.12428 0.08812 -0.11275 114 3PY -0.07424 -0.30795 0.17393 0.15940 -0.08485 115 3PZ -0.01778 -0.09708 0.08832 -0.00999 0.01486 116 12 H 1S 0.15518 0.14587 0.14430 0.33730 0.18269 117 2S -0.10047 -0.17219 -0.10506 0.15841 0.10919 118 3PX -0.07034 0.16381 0.21864 -0.01941 0.14655 119 3PY 0.06809 -0.19561 -0.29708 0.02577 0.18252 120 3PZ -0.01937 0.04903 0.12470 -0.00238 0.02101 121 13 H 1S 0.03375 0.08190 -0.00075 0.05661 -0.07139 122 2S -0.12202 0.15663 0.12418 -0.02359 0.01335 123 3PX 0.20368 0.02319 -0.01263 0.06160 -0.17963 124 3PY 0.15757 0.07401 0.00923 0.03194 0.06252 125 3PZ 0.04668 -0.19735 -0.16325 0.16861 -0.02191 126 14 H 1S -0.15526 -0.15453 0.11004 -0.18239 0.00793 127 2S 0.07275 -0.04699 0.09391 -0.03840 -0.08757 128 3PX 0.11738 -0.03200 -0.15903 0.01975 0.13576 129 3PY -0.03024 -0.13246 -0.19507 -0.02609 0.11009 130 3PZ 0.04862 0.10284 -0.14565 0.04942 -0.06900 131 15 H 1S -0.15803 -0.08979 -0.16120 -0.18052 0.00864 132 2S 0.06802 -0.00017 -0.10382 -0.03841 -0.07848 133 3PX 0.12620 -0.10113 0.12381 0.02084 0.12471 134 3PY 0.02692 0.20483 -0.11141 0.02257 -0.10811 135 3PZ -0.05851 -0.02380 -0.17673 -0.04788 0.07774 136 16 H 1S 0.03504 0.07380 0.03750 0.05432 -0.06877 137 2S -0.12486 0.19430 -0.03973 -0.02950 0.01918 138 3PX 0.20326 0.01204 0.02225 0.06300 -0.17512 139 3PY -0.15607 -0.07169 -0.02149 -0.03363 -0.06615 140 3PZ -0.05120 0.24933 -0.05589 -0.17800 0.02505 141 17 H 1S 0.03321 -0.07245 -0.03739 0.02085 -0.08520 142 2S -0.12451 -0.19435 0.04098 0.00648 0.03582 143 3PX -0.20277 0.01127 0.02560 -0.09520 0.15886 144 3PY -0.15687 0.07267 0.02516 0.07436 -0.01486 145 3PZ 0.05176 0.25108 -0.05456 -0.09421 -0.15320 146 18 H 1S 0.15290 -0.14456 -0.14565 -0.35353 -0.14469 147 2S -0.09991 0.17033 0.10703 -0.18525 -0.05241 148 3PX 0.07204 0.16337 0.21666 0.10040 -0.10766 149 3PY 0.07108 0.19415 0.29847 -0.15903 0.09544 150 3PZ 0.02111 0.04840 0.12380 0.01471 -0.01570 106 107 108 109 110 V V V V V Eigenvalues -- 2.30039 2.31036 2.33012 2.33086 2.36925 1 1 C 1S 0.00599 0.01191 -0.01501 0.04297 -0.01334 2 2S 0.10602 0.25422 -0.10421 -0.11660 0.04498 3 2PX 0.00339 0.13326 0.13581 -0.04409 0.09954 4 2PY 0.02691 -0.12932 0.09605 -0.04978 -0.01914 5 2PZ -0.05396 0.09546 -0.03438 0.12687 0.01925 6 3S -0.23285 -0.30070 0.57855 -0.62835 0.26478 7 3PX 0.30787 -0.32560 0.41024 -0.23737 0.05888 8 3PY -0.04919 0.39384 0.15695 0.26183 0.45888 9 3PZ 0.58077 -0.32568 -0.22205 0.01382 -0.57773 10 4XX 0.08694 0.00177 0.02079 -0.21847 0.10828 11 4YY 0.00036 0.04245 -0.08730 0.22193 -0.12187 12 4ZZ -0.11543 -0.09267 0.07921 0.03876 0.01634 13 4XY -0.06269 -0.03269 0.00418 -0.25275 0.08855 14 4XZ 0.04819 0.01228 -0.23036 0.12935 -0.11072 15 4YZ -0.08801 -0.03056 -0.09497 -0.05897 0.02047 16 2 C 1S -0.01156 0.00036 -0.02064 0.00627 0.00094 17 2S 0.00532 0.01322 0.11216 -0.01631 0.00737 18 2PX 0.01779 0.00126 -0.02588 0.00041 -0.00249 19 2PY 0.00001 0.02712 0.04258 0.20134 0.01304 20 2PZ -0.00068 0.05207 -0.02454 -0.10859 -0.11455 21 3S 0.50201 -0.03772 0.09694 -0.10760 -0.05327 22 3PX 0.03851 -0.01536 0.14208 -0.05884 -0.01806 23 3PY -0.00210 0.12275 0.00900 0.05957 -0.15886 24 3PZ 0.00164 -0.23957 0.11524 0.54125 1.15148 25 4XX -0.07552 -0.00711 -0.05300 0.00847 -0.00241 26 4YY 0.09113 0.00751 0.00383 -0.00171 -0.00015 27 4ZZ -0.01996 -0.00201 0.02290 -0.00092 0.00195 28 4XY -0.00085 0.07490 0.05580 0.26555 -0.06691 29 4XZ 0.00093 -0.20976 -0.00941 -0.02616 0.12590 30 4YZ -0.01359 0.00048 0.29336 -0.06682 0.00040 31 3 C 1S 0.00614 -0.01226 -0.03175 -0.03688 0.01070 32 2S 0.10831 -0.26750 -0.05472 0.11095 -0.07098 33 2PX 0.00470 -0.13213 0.14163 -0.01761 -0.09871 34 2PY -0.02549 -0.13196 -0.10931 -0.00640 -0.02089 35 2PZ 0.05313 0.09221 0.08508 0.10357 0.02029 36 3S -0.23714 0.34066 0.81128 0.52267 -0.13858 37 3PX 0.30533 0.32219 0.47619 0.07092 -0.03734 38 3PY 0.04484 0.41873 -0.02549 0.36274 0.49734 39 3PZ -0.57860 -0.32241 0.21100 -0.05124 -0.56111 40 4XX 0.08700 -0.00168 0.10605 0.19340 -0.10677 41 4YY 0.00165 -0.04047 -0.17351 -0.16650 0.12417 42 4ZZ -0.11726 0.09154 0.06224 -0.06719 -0.01766 43 4XY 0.06290 -0.02272 -0.10894 -0.23277 0.08575 44 4XZ -0.04641 0.00972 0.26409 0.02567 -0.10636 45 4YZ -0.08951 0.03315 -0.06117 0.10527 -0.01388 46 4 C 1S 0.00533 -0.01176 0.03161 0.03691 -0.01106 47 2S 0.10048 -0.26377 0.05482 -0.10877 0.06747 48 2PX -0.00431 0.13202 0.14201 -0.01793 -0.09785 49 2PY -0.02563 -0.13139 0.10990 0.00742 0.02063 50 2PZ -0.05354 -0.09149 0.08413 0.10418 0.02032 51 3S -0.19779 0.32071 -0.81033 -0.52479 0.15291 52 3PX -0.30968 -0.32192 0.47531 0.07424 -0.03175 53 3PY 0.05887 0.40916 0.02904 -0.36517 -0.49122 54 3PZ 0.57305 0.32470 0.21208 -0.05394 -0.56461 55 4XX 0.08732 -0.00241 -0.10623 -0.19168 0.10588 56 4YY 0.00287 -0.04076 0.17273 0.16475 -0.12287 57 4ZZ -0.11821 0.09231 -0.06147 0.06660 0.01773 58 4XY -0.06188 0.02140 -0.10899 -0.23393 0.08720 59 4XZ -0.04603 0.00981 -0.26331 -0.02558 0.10600 60 4YZ 0.08586 -0.03009 -0.06230 0.10530 -0.01435 61 5 C 1S -0.01079 -0.00002 0.02087 -0.00605 -0.00062 62 2S 0.00882 0.01328 -0.11347 0.01563 -0.00247 63 2PX -0.01599 -0.00277 -0.02523 0.00145 -0.00306 64 2PY -0.00017 0.02611 -0.04245 -0.20152 -0.01231 65 2PZ -0.00008 -0.05181 -0.02513 -0.10812 -0.11473 66 3S 0.46591 -0.02249 -0.09889 0.10462 0.03711 67 3PX -0.02671 0.01054 0.14311 -0.05536 -0.00969 68 3PY 0.00002 0.12135 -0.00963 -0.06199 0.16714 69 3PZ 0.00154 0.23773 0.11611 0.54174 1.15267 70 4XX -0.07602 -0.00780 0.05354 -0.00983 0.00054 71 4YY 0.09028 0.00686 -0.00506 0.00326 0.00049 72 4ZZ -0.01853 -0.00088 -0.02150 0.00114 -0.00086 73 4XY -0.00016 -0.07355 0.05675 0.26621 -0.06889 74 4XZ 0.00116 -0.20944 0.00761 0.02713 -0.12612 75 4YZ 0.01461 -0.00312 0.29347 -0.06635 0.00010 76 6 C 1S 0.00536 0.01181 0.01494 -0.04320 0.01342 77 2S 0.09894 0.25857 0.10491 0.11447 -0.04648 78 2PX -0.00323 -0.13410 0.13609 -0.04285 0.09951 79 2PY 0.02675 -0.12957 -0.09582 0.04988 0.01972 80 2PZ 0.05452 -0.09525 -0.03454 0.12742 0.01898 81 3S -0.19943 -0.30886 -0.57748 0.63385 -0.26394 82 3PX -0.31045 0.32198 0.41334 -0.23794 0.05630 83 3PY -0.06027 0.40093 -0.15419 -0.26776 -0.45947 84 3PZ -0.57781 0.32906 -0.21975 0.01114 -0.58308 85 4XX 0.08630 0.00385 -0.02168 0.22031 -0.10844 86 4YY 0.00087 0.03982 0.08837 -0.22303 0.12263 87 4ZZ -0.11457 -0.09284 -0.07962 -0.03922 -0.01660 88 4XY 0.06113 0.03140 0.00205 -0.25158 0.08825 89 4XZ 0.04754 0.01082 0.23082 -0.13037 0.11073 90 4YZ 0.08684 0.03209 -0.09347 -0.06022 0.02130 91 7 H 1S 0.04499 0.10306 0.05864 0.14422 0.02447 92 2S 0.18577 0.16558 -0.08082 -0.03748 0.28350 93 3PX -0.01830 -0.08087 -0.30657 0.05957 0.09317 94 3PY 0.11074 -0.05368 0.02148 -0.23863 0.04607 95 3PZ 0.33555 0.11694 -0.08070 -0.02049 0.19431 96 8 H 1S -0.03105 -0.05216 0.00088 -0.14154 -0.10462 97 2S -0.00102 0.24046 0.02877 -0.09108 -0.41397 98 3PX -0.00026 0.32503 -0.10257 -0.00554 -0.28617 99 3PY -0.17763 -0.13876 -0.23347 0.08581 -0.05599 100 3PZ -0.02997 0.14489 -0.07739 -0.14614 -0.20724 101 9 H 1S -0.03067 0.05920 0.06273 0.13338 0.10884 102 2S 0.00101 -0.24324 0.06132 0.07507 0.41510 103 3PX 0.00246 -0.32446 -0.09577 0.04964 0.28735 104 3PY 0.18034 -0.14467 0.24858 -0.02114 -0.05294 105 3PZ 0.02719 0.14141 0.01078 -0.16509 -0.20837 106 10 H 1S -0.07707 0.15856 0.04453 -0.04911 -0.09081 107 2S -0.21689 0.13520 -0.04027 -0.01651 -0.17996 108 3PX 0.05100 0.01036 0.10785 0.14241 0.26500 109 3PY 0.30730 -0.23328 -0.00258 -0.10558 0.05578 110 3PZ -0.00106 -0.07232 -0.02115 -0.03957 -0.01045 111 11 H 1S -0.07440 0.15709 -0.04395 0.04831 0.08992 112 2S -0.21593 0.13373 0.04140 0.01498 0.17785 113 3PX -0.05381 -0.00896 0.10833 0.14287 0.26423 114 3PY 0.30825 -0.23228 0.00253 0.10810 -0.05456 115 3PZ 0.00231 0.07098 -0.02113 -0.03930 -0.01005 116 12 H 1S -0.07493 -0.16020 0.06448 0.04087 0.09821 117 2S -0.21775 -0.13441 -0.03375 0.03585 0.18316 118 3PX 0.05269 -0.00348 0.04073 -0.17427 -0.26309 119 3PY -0.30726 -0.23145 -0.04682 -0.09878 0.05464 120 3PZ 0.00446 -0.06857 0.00587 -0.04477 -0.01205 121 13 H 1S 0.04434 0.10241 -0.05784 -0.14444 -0.02522 122 2S 0.18673 0.16588 0.08078 0.03570 -0.28309 123 3PX 0.01762 0.08160 -0.30564 0.05827 0.09227 124 3PY 0.11058 -0.05214 -0.02356 0.23877 -0.04680 125 3PZ -0.33712 -0.11534 -0.08023 -0.01930 0.19469 126 14 H 1S -0.02928 -0.05250 -0.00115 0.14169 0.10581 127 2S 0.00063 0.23944 -0.02784 0.09020 0.41530 128 3PX -0.00021 -0.32268 -0.10514 -0.00497 -0.28801 129 3PY -0.17915 -0.14013 0.23222 -0.08445 0.05305 130 3PZ 0.02940 -0.14339 -0.07739 -0.14576 -0.20655 131 15 H 1S -0.02988 0.05886 -0.06308 -0.13385 -0.10807 132 2S 0.00031 -0.24237 -0.06200 -0.07428 -0.41644 133 3PX -0.00320 0.32486 -0.09403 0.04730 0.28785 134 3PY 0.17888 -0.14276 -0.24847 0.02182 0.05267 135 3PZ -0.02763 -0.14257 0.00976 -0.16457 -0.20929 136 16 H 1S 0.04617 -0.10720 0.00795 0.15765 0.02726 137 2S 0.18796 -0.15940 0.05565 -0.06349 0.28389 138 3PX 0.01832 -0.09159 -0.30182 0.07068 -0.09810 139 3PY -0.11148 -0.05181 0.11811 0.20614 -0.04654 140 3PZ 0.33518 -0.11055 0.06063 -0.05045 0.19266 141 17 H 1S 0.04618 -0.10776 -0.00825 -0.15681 -0.02680 142 2S 0.18884 -0.15808 -0.05650 0.06482 -0.28219 143 3PX -0.01823 0.09341 -0.30168 0.07075 -0.09720 144 3PY -0.11156 -0.05259 -0.11940 -0.20512 0.04493 145 3PZ -0.33589 0.10786 0.06182 -0.05161 0.19122 146 18 H 1S -0.07243 -0.16140 -0.06495 -0.03985 -0.09876 147 2S -0.21622 -0.13512 0.03332 -0.03413 -0.18229 148 3PX -0.05129 0.00400 0.04248 -0.17404 -0.26301 149 3PY -0.30573 -0.23248 0.04540 0.09981 -0.05621 150 3PZ -0.00342 0.06898 0.00642 -0.04524 -0.01215 111 112 113 114 115 V V V V V Eigenvalues -- 2.41549 2.42942 2.48906 2.49294 2.52540 1 1 C 1S 0.01906 -0.05529 -0.01636 0.03605 0.03287 2 2S -0.10715 -0.24740 -0.08618 0.07270 0.05681 3 2PX -0.03313 0.06433 0.12776 0.05352 -0.00246 4 2PY 0.12764 0.01191 0.01413 0.06402 0.01278 5 2PZ -0.03536 -0.06004 0.02753 -0.02435 -0.02172 6 3S -0.53559 2.03303 0.58957 -1.11005 -0.97794 7 3PX 0.90753 1.01439 1.42824 0.41564 0.69602 8 3PY -0.16513 0.02165 0.76568 0.33734 0.42079 9 3PZ 1.24926 -0.48962 -0.61699 0.09848 0.20516 10 4XX 0.09893 0.20127 0.08809 0.05476 -0.07520 11 4YY 0.01412 -0.16102 -0.05238 -0.18424 -0.04535 12 4ZZ -0.06345 -0.05977 -0.01555 0.16488 0.13875 13 4XY -0.06361 0.00143 -0.09224 -0.13971 -0.06709 14 4XZ -0.06760 -0.07121 -0.21954 0.02386 -0.03143 15 4YZ -0.13309 0.07305 -0.01067 0.08746 -0.02289 16 2 C 1S 0.00054 -0.00394 0.00036 -0.00003 0.00015 17 2S -0.00074 0.09060 0.00001 -0.00197 0.00105 18 2PX -0.00142 0.01551 -0.00021 -0.00058 -0.00029 19 2PY 0.06194 0.00013 0.09236 0.05384 0.14219 20 2PZ 0.01317 0.00140 -0.03208 0.10404 0.06304 21 3S -0.01377 -0.29540 -0.00757 0.00271 -0.00899 22 3PX -0.00749 -0.28586 -0.00724 -0.00239 -0.00336 23 3PY 1.33083 0.01288 1.22318 1.20165 0.91473 24 3PZ -0.60308 -0.00649 0.89840 0.48323 0.29526 25 4XX 0.00060 -0.14449 -0.00105 0.00077 -0.00069 26 4YY -0.00125 -0.04583 -0.00017 0.00178 0.00053 27 4ZZ 0.00113 0.11657 0.00192 -0.00198 0.00022 28 4XY 0.22293 0.00090 0.10820 0.16077 0.29266 29 4XZ -0.03095 0.00124 -0.08198 0.19305 0.09851 30 4YZ -0.00193 -0.05502 -0.00174 -0.00056 0.00093 31 3 C 1S -0.01931 -0.05542 0.01582 -0.03594 -0.03301 32 2S 0.10504 -0.25053 0.08409 -0.07090 -0.05994 33 2PX 0.03039 0.06456 -0.12851 -0.05431 0.00167 34 2PY 0.12892 -0.00877 0.01323 0.06301 0.01224 35 2PZ -0.03468 0.05795 0.02817 -0.02510 -0.02150 36 3S 0.54098 2.04494 -0.56779 1.10192 0.98583 37 3PX -0.91519 0.99411 -1.42444 -0.42085 -0.70555 38 3PY -0.15904 -0.01653 0.76435 0.33623 0.42015 39 3PZ 1.24145 0.51129 -0.61922 0.09910 0.20974 40 4XX -0.10014 0.19945 -0.08344 -0.05430 0.07629 41 4YY -0.01180 -0.15942 0.05049 0.18396 0.04328 42 4ZZ 0.06287 -0.05856 0.01327 -0.16584 -0.13732 43 4XY -0.06849 0.00144 -0.09422 -0.14112 -0.06632 44 4XZ -0.06977 0.07142 -0.22065 0.02423 -0.02964 45 4YZ 0.13464 0.07585 0.00965 -0.08584 0.02465 46 4 C 1S -0.01928 0.05521 -0.01675 -0.03555 -0.03321 47 2S 0.10848 0.25141 -0.08635 -0.06789 -0.06023 48 2PX -0.03155 0.06442 -0.12634 0.05799 -0.00271 49 2PY 0.12840 0.01045 -0.01199 0.06398 0.01224 50 2PZ 0.03410 0.05832 0.02875 0.02408 0.02152 51 3S 0.53162 -2.03833 0.59746 1.08580 0.99040 52 3PX 0.90198 1.00507 -1.41372 0.46456 0.69437 53 3PY -0.16629 0.01830 -0.76105 0.36210 0.42017 54 3PZ -1.24277 0.49639 -0.61479 -0.08034 -0.21336 55 4XX -0.09915 -0.20033 0.08266 -0.05706 0.07656 56 4YY -0.01343 0.15927 -0.04522 0.18622 0.04349 57 4ZZ 0.06252 0.05912 -0.01854 -0.16607 -0.13755 58 4XY 0.06580 0.00047 -0.08902 0.14322 0.06618 59 4XZ -0.06894 -0.07215 0.22135 0.01727 -0.02721 60 4YZ -0.13418 0.07442 0.01380 0.08522 -0.02477 61 5 C 1S -0.00034 0.00392 -0.00037 0.00004 0.00019 62 2S -0.00458 -0.09069 0.00038 -0.00243 0.00068 63 2PX -0.00081 0.01540 0.00029 -0.00002 -0.00075 64 2PY 0.06215 0.00061 -0.09130 0.05665 0.14163 65 2PZ -0.01271 0.00071 -0.03525 -0.10274 -0.06295 66 3S 0.02153 0.29704 0.00820 0.00391 -0.00821 67 3PX -0.00524 -0.28698 0.00006 -0.00520 -0.00234 68 3PY 1.32782 0.00250 -1.19090 1.24156 0.90627 69 3PZ 0.59853 0.00219 0.88189 -0.51558 -0.29461 70 4XX 0.00129 0.14469 0.00034 0.00330 0.00212 71 4YY -0.00279 0.04551 0.00095 -0.00070 -0.00280 72 4ZZ 0.00095 -0.11631 -0.00234 -0.00189 0.00078 73 4XY -0.22242 -0.00124 0.10504 -0.16384 -0.29267 74 4XZ -0.03012 -0.00264 0.08791 0.19072 0.10007 75 4YZ 0.00272 -0.05528 -0.00111 0.00225 0.00003 76 6 C 1S 0.01915 0.05559 0.01732 0.03524 0.03299 77 2S -0.10175 0.24717 0.08890 0.07085 0.05838 78 2PX 0.03193 0.06445 0.12619 -0.05816 0.00346 79 2PY 0.12752 -0.01002 -0.01195 0.06378 0.01238 80 2PZ 0.03588 -0.05950 0.02832 0.02382 0.02223 81 3S -0.54849 -2.04205 -0.62057 -1.08600 -0.98287 82 3PX -0.91657 1.00411 1.42079 -0.46658 -0.68894 83 3PY -0.15342 -0.01670 -0.74822 0.36542 0.41749 84 3PZ -1.24613 -0.50435 -0.62041 -0.07367 -0.20577 85 4XX 0.10029 -0.20023 -0.08509 0.05846 -0.07558 86 4YY 0.01162 0.16033 0.04595 -0.18615 -0.04581 87 4ZZ -0.06361 0.05995 0.01978 0.16329 0.13890 88 4XY 0.06592 0.00026 -0.08974 0.14290 0.06596 89 4XZ -0.06800 0.07036 0.22053 0.01719 -0.02824 90 4YZ 0.13389 0.07532 -0.01296 -0.08832 0.02208 91 7 H 1S -0.15986 -0.07943 0.07989 -0.11895 -0.11019 92 2S -0.33387 -0.02802 0.01691 0.07319 0.00671 93 3PX 0.02638 -0.12655 0.20949 -0.13236 0.35928 94 3PY -0.13214 -0.00754 -0.14976 0.07808 -0.24257 95 3PZ -0.35558 -0.04105 0.02369 0.05693 0.10513 96 8 H 1S 0.11186 -0.01276 -0.13707 0.03602 -0.01567 97 2S 0.24957 0.03498 -0.00168 -0.12703 0.00186 98 3PX 0.14772 -0.06756 0.04283 -0.12586 -0.02097 99 3PY -0.18648 0.17149 -0.31222 -0.38327 0.05511 100 3PZ 0.02076 -0.01900 -0.11358 -0.10223 0.02026 101 9 H 1S -0.11189 -0.01657 0.13723 -0.03624 0.01688 102 2S -0.24754 0.03108 0.00193 0.12667 -0.00087 103 3PX -0.14386 -0.06788 -0.04170 0.13017 0.02084 104 3PY -0.18441 -0.17481 -0.31213 -0.38422 0.05718 105 3PZ 0.02246 0.02133 -0.11092 -0.10428 0.02140 106 10 H 1S -0.16245 0.08503 -0.05305 -0.02757 -0.02788 107 2S -0.50750 0.05081 -0.01194 0.13170 0.02525 108 3PX 0.08725 -0.38657 -0.23247 0.08033 0.20624 109 3PY 0.19010 0.19695 0.15280 -0.13324 -0.14457 110 3PZ -0.01321 0.11867 0.11280 0.07331 0.04612 111 11 H 1S -0.16429 -0.08695 0.05236 -0.02993 -0.02799 112 2S -0.50850 -0.05571 0.01665 0.13093 0.02452 113 3PX -0.08376 -0.38670 -0.23358 -0.07156 -0.20601 114 3PY 0.19051 -0.19759 -0.15789 -0.12645 -0.14520 115 3PZ 0.01240 0.11773 0.10986 -0.07781 -0.04567 116 12 H 1S 0.16448 0.08625 0.05413 0.02899 0.02816 117 2S 0.50664 0.05527 0.01251 -0.13036 -0.02291 118 3PX -0.08269 -0.38235 0.23458 -0.08208 -0.20909 119 3PY 0.18855 -0.19574 0.15630 -0.13121 -0.14406 120 3PZ -0.01290 -0.11825 0.11202 0.07449 0.04519 121 13 H 1S -0.16023 0.07728 -0.08225 -0.11654 -0.11031 122 2S -0.33220 0.02378 -0.01364 0.07306 0.00677 123 3PX -0.02406 -0.12674 0.21608 0.12479 -0.35710 124 3PY -0.13138 0.00528 0.15551 0.07346 -0.24365 125 3PZ 0.35547 -0.03699 0.02113 -0.05818 -0.10510 126 14 H 1S 0.10974 0.01399 0.13800 0.03092 -0.01539 127 2S 0.24690 -0.03100 -0.00279 -0.12756 0.00032 128 3PX -0.14480 -0.06861 0.04538 0.12726 0.02221 129 3PY -0.18455 -0.17539 0.29983 -0.39258 0.05718 130 3PZ -0.01969 -0.01884 -0.11034 0.10617 -0.01976 131 15 H 1S -0.11320 0.01534 -0.13849 -0.03186 0.01639 132 2S -0.24566 -0.03475 0.00342 0.12866 0.00145 133 3PX 0.14376 -0.06624 -0.04786 -0.12738 -0.02234 134 3PY -0.18514 0.17146 0.29854 -0.39506 0.06106 135 3PZ -0.02237 0.02099 -0.10688 0.10802 -0.02253 136 16 H 1S 0.16175 0.07788 0.08345 0.11613 0.10969 137 2S 0.33503 0.02686 0.01379 -0.07547 -0.00997 138 3PX 0.03021 -0.12834 -0.21577 -0.12487 0.35464 139 3PY -0.13595 -0.00872 0.15232 0.07502 -0.23795 140 3PZ 0.35363 0.03968 0.02194 -0.05692 -0.10591 141 17 H 1S 0.16226 -0.07580 -0.07981 0.11924 0.10949 142 2S 0.33437 -0.02306 -0.01645 -0.07275 -0.00850 143 3PX -0.02762 -0.12805 -0.20900 0.13189 -0.35466 144 3PY -0.13445 0.00678 -0.14943 0.07947 -0.24141 145 3PZ -0.35535 0.03617 0.02296 0.05579 0.10414 146 18 H 1S 0.16356 -0.08409 -0.05404 0.03045 0.02795 147 2S 0.50656 -0.04976 -0.01829 -0.12922 -0.02222 148 3PX 0.08936 -0.38149 0.23532 0.07450 0.21015 149 3PY 0.18786 0.19531 -0.15871 -0.12583 -0.14310 150 3PZ 0.01419 -0.11840 0.10984 -0.07743 -0.04393 116 117 118 119 120 V V V V V Eigenvalues -- 2.55342 2.58319 2.59485 2.62539 2.63375 1 1 C 1S -0.01120 0.01522 0.00768 -0.03689 0.01776 2 2S 0.05645 0.03031 -0.34742 -0.00384 -0.10189 3 2PX -0.04262 -0.05372 0.04686 0.05126 0.02467 4 2PY -0.05360 -0.03557 0.05980 0.03224 -0.01332 5 2PZ 0.10087 -0.00078 -0.00988 0.02771 -0.03755 6 3S 0.05249 -0.11302 0.79910 0.99483 -0.26206 7 3PX 0.25808 0.20981 0.68424 0.07869 0.31687 8 3PY -0.03350 0.69805 -0.30682 0.20525 -0.02394 9 3PZ 0.12446 -0.40130 -0.15469 -0.10679 -0.10133 10 4XX 0.07359 -0.02769 -0.12463 0.02166 -0.14101 11 4YY 0.13693 -0.06465 0.11784 -0.01395 0.11751 12 4ZZ -0.19665 0.01353 0.08526 -0.08652 0.12891 13 4XY 0.12459 -0.00161 -0.27022 0.16724 -0.02561 14 4XZ 0.07919 0.31657 -0.06173 -0.20712 0.07850 15 4YZ 0.05981 0.03068 0.02194 -0.12560 -0.05975 16 2 C 1S 0.02004 0.00262 -0.04338 0.00131 -0.02087 17 2S -0.05744 -0.00132 0.04857 -0.00359 0.15581 18 2PX -0.03063 0.00514 -0.09897 0.00191 -0.01930 19 2PY -0.00015 0.05980 0.00478 0.04625 0.00224 20 2PZ 0.00021 -0.02552 -0.00361 -0.08030 -0.00106 21 3S 0.00586 -0.02249 0.34059 -0.01887 0.34868 22 3PX -0.21869 0.01740 -0.33678 0.01068 -0.24095 23 3PY -0.00695 -0.06823 -0.01072 -0.53439 0.00102 24 3PZ -0.00108 0.91363 0.05417 -0.10613 0.00181 25 4XX -0.05658 0.00550 -0.12874 0.00476 -0.33396 26 4YY 0.08675 -0.02260 0.39414 -0.00803 0.09932 27 4ZZ -0.05080 0.01721 -0.27864 0.00535 0.14893 28 4XY -0.00100 0.15824 0.01210 0.16964 0.00277 29 4XZ 0.00154 0.19176 0.00848 -0.06675 -0.00097 30 4YZ -0.38170 -0.00648 0.13445 -0.00555 0.24128 31 3 C 1S -0.01105 -0.01601 0.00742 0.03603 0.01790 32 2S 0.05863 0.00890 -0.34292 0.01762 -0.10494 33 2PX -0.04191 0.04713 0.05098 -0.05417 0.02172 34 2PY 0.05327 -0.02799 -0.06165 0.03319 0.01344 35 2PZ -0.10042 -0.00172 0.01098 0.02737 0.03772 36 3S 0.04611 0.02158 0.75216 -1.01209 -0.26415 37 3PX 0.26143 -0.29043 0.63042 -0.11565 0.31072 38 3PY 0.03306 0.65779 0.40398 0.20033 0.03777 39 3PZ -0.12670 -0.41832 0.10030 -0.11634 0.09752 40 4XX 0.07469 0.03890 -0.12508 -0.01408 -0.13819 41 4YY 0.13455 0.05242 0.12687 0.00748 0.12008 42 4ZZ -0.19630 -0.02160 0.08713 0.07942 0.12561 43 4XY -0.12452 -0.03676 0.27125 0.15674 0.02622 44 4XZ -0.07793 0.30646 0.08736 -0.21071 -0.08846 45 4YZ 0.05777 -0.03182 0.02629 0.12488 -0.05500 46 4 C 1S -0.01105 0.01560 -0.00733 -0.03645 0.01705 47 2S 0.05954 -0.01116 0.34585 -0.01510 -0.10381 48 2PX 0.04220 0.04774 0.04992 -0.05346 -0.02253 49 2PY 0.05381 0.02842 0.06253 -0.03396 0.01329 50 2PZ 0.10059 -0.00162 0.01105 0.02785 -0.03636 51 3S 0.04328 -0.00868 -0.75679 1.01742 -0.24462 52 3PX -0.25486 -0.28470 0.63528 -0.10646 -0.30550 53 3PY 0.03490 -0.65300 -0.40547 -0.20124 0.03036 54 3PZ 0.12993 -0.41913 0.09550 -0.11636 -0.09766 55 4XX 0.07379 -0.03937 0.12324 0.01588 -0.13936 56 4YY 0.13608 -0.05093 -0.12647 -0.00898 0.12167 57 4ZZ -0.19679 0.02100 -0.08676 -0.08216 0.12289 58 4XY 0.12519 -0.03570 0.27218 0.15745 -0.02096 59 4XZ -0.07755 -0.30671 -0.08804 0.21211 -0.08407 60 4YZ -0.05856 -0.03347 0.02487 0.12334 0.05752 61 5 C 1S 0.02012 -0.00239 0.04350 -0.00094 -0.02047 62 2S -0.05795 0.00458 -0.04848 0.00019 0.15536 63 2PX 0.03032 0.00513 -0.09927 0.00144 0.01906 64 2PY 0.00061 -0.05858 -0.00571 -0.04593 0.00110 65 2PZ -0.00041 -0.02637 -0.00298 -0.08022 -0.00101 66 3S 0.00637 0.01351 -0.34422 0.01058 0.34566 67 3PX 0.21796 0.02408 -0.33733 0.00214 0.24025 68 3PY -0.00052 0.07645 0.00717 0.53407 0.01746 69 3PZ -0.00317 0.91144 0.05929 -0.10510 -0.00679 70 4XX -0.05579 -0.00978 0.13015 0.00257 -0.33349 71 4YY 0.08633 0.02404 -0.39459 0.00667 0.09686 72 4ZZ -0.05067 -0.01537 0.27818 -0.00950 0.15047 73 4XY 0.00043 0.15613 0.01583 0.16847 -0.00163 74 4XZ 0.00067 -0.19082 -0.00895 0.06693 0.00364 75 4YZ 0.38237 -0.00682 0.13544 -0.00181 -0.24072 76 6 C 1S -0.01088 -0.01500 -0.00793 0.03651 0.01873 77 2S 0.05765 -0.03021 0.34585 0.00611 -0.09971 78 2PX 0.04297 -0.05372 0.04806 0.05161 -0.02193 79 2PY -0.05329 0.03510 -0.05876 -0.03143 -0.01491 80 2PZ -0.10098 -0.00036 -0.01004 0.02694 0.03800 81 3S 0.04221 0.10705 -0.79200 -0.98802 -0.29227 82 3PX -0.25846 0.20592 0.68398 0.08909 -0.31172 83 3PY -0.03149 -0.69521 0.30596 -0.20329 -0.02557 84 3PZ -0.12454 -0.40469 -0.15796 -0.10839 0.09895 85 4XX 0.07422 0.02626 0.12772 -0.01958 -0.14318 86 4YY 0.13606 0.06510 -0.12009 0.01190 0.11877 87 4ZZ -0.19661 -0.01211 -0.08612 0.08332 0.13058 88 4XY -0.12403 -0.00057 -0.26961 0.16681 0.02456 89 4XZ 0.08084 -0.31643 0.05985 0.20554 0.08650 90 4YZ -0.05829 0.02927 0.02319 -0.12674 0.05669 91 7 H 1S 0.02964 0.09972 -0.04113 0.09252 0.03005 92 2S 0.05562 0.12314 0.30984 0.11862 0.10913 93 3PX -0.17632 0.08250 -0.04016 0.26549 -0.23423 94 3PY 0.11472 -0.06393 0.14442 -0.10364 0.15887 95 3PZ 0.08949 0.14534 0.04490 -0.07712 -0.22439 96 8 H 1S -0.04664 -0.08833 -0.00516 -0.04312 -0.01826 97 2S 0.01635 -0.28730 -0.22842 0.07010 -0.12581 98 3PX 0.07932 -0.15464 0.04232 0.08407 -0.10139 99 3PY 0.26428 0.21653 0.02825 0.33493 -0.11749 100 3PZ 0.05964 -0.05768 0.28430 0.08360 0.01714 101 9 H 1S -0.04636 0.08796 0.00831 0.04463 -0.01706 102 2S 0.01636 0.31077 -0.19746 -0.05777 -0.12733 103 3PX 0.08145 0.14744 0.05413 -0.08767 -0.10490 104 3PY -0.25814 0.22178 0.01071 0.33310 0.12123 105 3PZ -0.05828 -0.02454 -0.28564 0.09851 -0.01621 106 10 H 1S 0.00382 -0.06282 0.09063 0.00989 -0.02091 107 2S -0.12879 -0.17991 -0.00598 0.13356 0.11000 108 3PX 0.20342 -0.26665 -0.16934 0.11752 0.27008 109 3PY -0.08008 0.21580 -0.07290 0.08798 0.05625 110 3PZ -0.17780 -0.05651 -0.04920 0.10607 0.01919 111 11 H 1S 0.00322 0.06249 -0.09148 -0.00909 -0.02176 112 2S -0.12976 0.17985 0.00382 -0.13510 0.10579 113 3PX -0.20183 -0.26800 -0.16756 0.12547 -0.26649 114 3PY -0.08161 -0.21767 0.07362 -0.08984 0.05538 115 3PZ 0.17806 -0.05740 -0.04893 0.10532 -0.01643 116 12 H 1S 0.00320 0.05147 0.09890 -0.01155 -0.02240 117 2S -0.13134 0.17902 0.01375 -0.13222 0.10114 118 3PX 0.19641 0.28760 -0.13907 -0.12017 0.26721 119 3PY 0.07876 0.20575 0.10363 0.09101 -0.05447 120 3PZ 0.17811 -0.06132 0.04475 0.10252 -0.01267 121 13 H 1S 0.02997 -0.10044 0.04092 -0.09322 0.02799 122 2S 0.05564 -0.12213 -0.31245 -0.12164 0.10423 123 3PX 0.17511 0.08250 -0.04097 0.25891 0.24051 124 3PY 0.11521 0.06402 -0.14563 0.10021 0.16324 125 3PZ -0.09082 0.14514 0.04569 -0.08261 0.22173 126 14 H 1S -0.04689 0.08873 0.00589 0.04381 -0.01709 127 2S 0.01595 0.28736 0.22987 -0.06734 -0.12697 128 3PX -0.08049 -0.15349 0.04248 0.08297 0.10384 129 3PY 0.26292 -0.21742 -0.02669 -0.33202 -0.12532 130 3PZ -0.05831 -0.05710 0.28398 0.08317 -0.01361 131 15 H 1S -0.04620 -0.08762 -0.00871 -0.04411 -0.01804 132 2S 0.01689 -0.31075 0.19731 0.05992 -0.12423 133 3PX -0.08074 0.14828 0.05339 -0.08816 0.10146 134 3PY -0.25976 -0.22241 -0.01059 -0.33488 0.11388 135 3PZ 0.05909 -0.02530 -0.28596 0.09840 0.01663 136 16 H 1S 0.02907 0.09415 0.05754 0.08999 0.03178 137 2S 0.05538 0.15901 -0.28934 0.12748 0.10481 138 3PX 0.17820 -0.07655 -0.06357 -0.26254 0.23745 139 3PY -0.11661 0.04499 0.15916 0.09742 -0.16012 140 3PZ 0.08827 0.14904 -0.02869 -0.07470 -0.22894 141 17 H 1S 0.02893 -0.09310 -0.05761 -0.09099 0.02950 142 2S 0.05497 -0.15795 0.29056 -0.13065 0.10424 143 3PX -0.17869 -0.07937 -0.06123 -0.25492 -0.24155 144 3PY -0.11737 -0.04795 -0.15787 -0.09401 -0.16407 145 3PZ -0.08960 0.15031 -0.03102 -0.08062 0.22568 146 18 H 1S 0.00302 -0.05192 -0.09771 0.01236 -0.02256 147 2S -0.13031 -0.17950 -0.01082 0.13152 0.10512 148 3PX -0.19885 0.28848 -0.13794 -0.11282 -0.27183 149 3PY 0.07834 -0.20538 -0.10242 -0.08932 -0.05829 150 3PZ -0.17787 -0.06170 0.04538 0.10310 0.01550 121 122 123 124 125 V V V V V Eigenvalues -- 2.71311 2.73541 2.75422 2.76448 2.77143 1 1 C 1S -0.02477 0.00780 -0.02252 -0.00234 0.01061 2 2S -0.28670 0.00727 -0.00491 -0.01855 -0.35685 3 2PX 0.10465 -0.00997 -0.11025 -0.06406 -0.07458 4 2PY 0.08588 -0.04467 0.00284 0.02626 -0.01540 5 2PZ -0.08304 -0.03501 -0.01734 -0.10592 -0.00012 6 3S 1.10149 -0.30539 -0.02439 0.10392 0.62741 7 3PX 0.29971 -0.04339 0.35576 0.23474 0.04313 8 3PY -0.64912 -0.00420 -0.24249 0.01993 -0.64603 9 3PZ -0.13453 -0.34357 0.13737 0.19245 -0.06901 10 4XX 0.31317 -0.27639 -0.01277 -0.11715 -0.20979 11 4YY -0.25761 0.12493 0.24490 0.06108 0.27312 12 4ZZ 0.06883 0.16455 -0.11830 -0.00393 0.05795 13 4XY -0.27984 0.00987 0.15899 -0.01355 0.10677 14 4XZ -0.17682 -0.23596 0.20491 -0.11173 0.26196 15 4YZ -0.03472 -0.18114 0.08503 0.20524 -0.02852 16 2 C 1S -0.00519 0.00012 -0.00050 -0.01675 0.03076 17 2S 0.06428 -0.00322 0.00388 0.15142 -0.02987 18 2PX -0.03675 0.00018 0.00082 0.02404 -0.12902 19 2PY 0.00036 0.07160 -0.19531 0.00319 -0.00028 20 2PZ 0.00001 -0.10984 -0.05296 0.00239 0.00015 21 3S -0.89563 0.00922 0.00458 0.31081 -1.09671 22 3PX -0.06406 0.00190 -0.01072 -0.48997 -0.21399 23 3PY -0.00270 0.13250 0.23903 -0.01039 0.00346 24 3PZ 0.00224 0.27380 0.03788 -0.00555 -0.00177 25 4XX -0.08757 0.00509 0.00329 0.10800 -0.34749 26 4YY 0.13572 -0.00342 -0.00314 -0.04642 0.07763 27 4ZZ 0.10012 -0.00156 -0.00380 -0.22745 0.32814 28 4XY -0.00078 -0.13489 -0.54648 0.01126 -0.00091 29 4XZ 0.00138 -0.11069 -0.13861 0.00163 0.00057 30 4YZ -0.01818 -0.00055 0.00441 0.19836 -0.04220 31 3 C 1S -0.02541 -0.00830 0.02252 -0.00287 0.01047 32 2S -0.28703 -0.00080 0.00160 -0.02440 -0.35797 33 2PX 0.10546 0.00973 0.10884 -0.06941 -0.07425 34 2PY -0.08629 -0.04500 0.00275 -0.02729 0.01705 35 2PZ 0.08263 -0.03449 -0.01233 0.10599 -0.00115 36 3S 1.11564 0.30186 0.03204 0.09645 0.63654 37 3PX 0.30572 0.04471 -0.34437 0.25764 0.03796 38 3PY 0.65034 -0.01468 -0.24115 -0.00572 0.63792 39 3PZ 0.13708 -0.34988 0.13142 -0.19574 0.06981 40 4XX 0.31092 0.27966 0.00465 -0.11896 -0.20629 41 4YY -0.25486 -0.12680 -0.24053 0.07078 0.27344 42 4ZZ 0.06810 -0.16975 0.12093 -0.00420 0.05437 43 4XY 0.28207 0.00917 0.16280 0.00693 -0.11060 44 4XZ 0.17997 -0.23463 0.21098 0.10395 -0.26346 45 4YZ -0.03408 0.18570 -0.07586 0.20531 -0.02451 46 4 C 1S 0.02515 -0.00824 0.02256 -0.00231 -0.01041 47 2S 0.28884 -0.00361 0.00377 -0.03317 0.35747 48 2PX 0.10527 -0.00901 -0.10853 0.07210 -0.07226 49 2PY 0.08653 -0.04443 0.00248 -0.02742 -0.01833 50 2PZ 0.08262 0.03453 0.01289 -0.10575 -0.00427 51 3S -1.11254 0.30779 0.02594 0.10524 -0.63476 52 3PX 0.31140 -0.04293 0.34596 -0.25745 0.03192 53 3PY -0.64950 -0.00800 -0.24648 0.01315 -0.63783 54 3PZ 0.13883 0.35055 -0.13084 0.19382 0.07640 55 4XX -0.31163 0.27879 0.00530 -0.12586 0.20535 56 4YY 0.25673 -0.12559 -0.24094 0.07846 -0.27357 57 4ZZ -0.06973 -0.16881 0.12001 -0.00166 -0.05481 58 4XY 0.28008 -0.00785 -0.16007 -0.00419 -0.10884 59 4XZ -0.18134 -0.23529 0.21118 0.09487 0.26475 60 4YZ -0.03662 -0.18839 0.07623 -0.20115 -0.02894 61 5 C 1S 0.00543 0.00025 -0.00063 -0.01571 -0.03143 62 2S -0.06602 -0.00184 0.00248 0.14939 0.03547 63 2PX -0.03707 0.00026 -0.00023 -0.02032 -0.12943 64 2PY 0.00043 0.07177 -0.19533 0.00287 -0.00020 65 2PZ -0.00004 0.10978 0.05330 -0.00295 0.00113 66 3S 0.89294 -0.00152 0.01564 0.27888 1.10740 67 3PX -0.06686 -0.00064 0.00668 0.49573 -0.19569 68 3PY 0.00399 0.13469 0.24058 -0.01162 -0.00442 69 3PZ 0.00257 -0.27454 -0.03662 0.00599 -0.00010 70 4XX 0.08935 0.00067 -0.00195 0.09769 0.35039 71 4YY -0.13657 -0.00154 0.00129 -0.04440 -0.07840 72 4ZZ -0.09972 0.00092 -0.00353 -0.21710 -0.33604 73 4XY -0.00190 0.13364 0.54662 -0.00958 0.00259 74 4XZ -0.00195 -0.11039 -0.13864 0.00110 -0.00355 75 4YZ -0.01660 0.00013 -0.00604 -0.19730 -0.04894 76 6 C 1S 0.02481 0.00786 -0.02226 -0.00200 -0.01067 77 2S 0.28685 0.00386 -0.00285 -0.02972 0.35617 78 2PX 0.10478 0.01009 0.11061 0.06689 -0.07222 79 2PY -0.08505 -0.04450 0.00337 0.02504 0.01540 80 2PZ -0.08375 0.03487 0.01685 0.10571 0.00366 81 3S -1.10176 -0.29843 -0.03588 0.12318 -0.62446 82 3PX 0.29908 0.04112 -0.35391 -0.23320 0.03142 83 3PY 0.65218 -0.01043 -0.24037 0.00131 0.64536 84 3PZ -0.13241 0.34515 -0.13887 -0.19157 -0.07320 85 4XX -0.31022 -0.27660 -0.01309 -0.12466 0.20225 86 4YY 0.25412 0.12421 0.24517 0.07198 -0.26810 87 4ZZ -0.06884 0.16673 -0.11899 -0.00355 -0.05713 88 4XY -0.28302 -0.01011 -0.16212 0.00861 0.10979 89 4XZ 0.17477 -0.23543 0.20638 -0.10218 -0.26668 90 4YZ -0.03228 0.18031 -0.08184 -0.20685 -0.03561 91 7 H 1S -0.01040 0.00604 -0.02862 0.04356 0.01258 92 2S 0.16195 -0.02340 -0.12874 -0.02318 0.20035 93 3PX 0.19489 0.10475 0.18899 -0.16395 -0.06336 94 3PY -0.18761 -0.06236 0.05709 0.07803 0.10605 95 3PZ -0.05201 0.19923 0.01818 0.18474 -0.18316 96 8 H 1S 0.02994 -0.05075 0.00019 -0.01267 0.04193 97 2S 0.04326 0.01346 0.00362 -0.18544 0.02645 98 3PX -0.22984 0.06918 -0.00325 0.28303 -0.24113 99 3PY 0.01587 -0.19279 -0.22094 -0.16311 0.00257 100 3PZ -0.04744 -0.11069 -0.07046 0.19975 -0.16936 101 9 H 1S 0.02996 0.04956 -0.00028 -0.01388 0.04118 102 2S 0.04679 -0.01201 -0.01203 -0.18640 0.02437 103 3PX -0.22780 -0.06127 0.01309 0.28159 -0.24186 104 3PY -0.01713 -0.19193 -0.21377 0.17578 -0.00743 105 3PZ 0.04702 -0.11129 -0.07799 -0.19477 0.16913 106 10 H 1S 0.10343 0.06025 -0.05103 -0.02883 0.08705 107 2S 0.02736 0.20061 -0.09392 -0.02117 -0.04356 108 3PX 0.03471 -0.20689 0.24877 -0.01922 -0.11136 109 3PY -0.24327 0.20330 0.03268 -0.22974 -0.18962 110 3PZ -0.00844 0.11813 -0.12022 0.14921 -0.03599 111 11 H 1S -0.10310 0.06114 -0.05172 -0.02615 -0.08813 112 2S -0.02714 0.20016 -0.09455 -0.02181 0.04386 113 3PX 0.03617 0.20712 -0.24819 0.02301 -0.11059 114 3PY 0.24319 0.20254 0.03074 -0.23247 0.18294 115 3PZ -0.00800 -0.11733 0.12017 -0.14871 -0.04090 116 12 H 1S 0.10416 -0.06087 0.05129 -0.03057 0.08710 117 2S 0.02914 -0.20514 0.09505 -0.02271 -0.04117 118 3PX 0.03485 0.20579 -0.24961 -0.00848 -0.10831 119 3PY 0.24353 0.21099 0.04066 0.21716 0.18305 120 3PZ 0.00522 0.11800 -0.12769 -0.14657 0.03413 121 13 H 1S 0.01005 0.00606 -0.02894 0.04452 -0.01103 122 2S -0.16339 -0.02134 -0.13041 -0.01662 -0.20067 123 3PX 0.19330 -0.10551 -0.18788 0.16581 -0.05871 124 3PY 0.18665 -0.06222 0.05723 0.08034 -0.10450 125 3PZ -0.05421 -0.19955 -0.02001 -0.17605 -0.18788 126 14 H 1S -0.02997 -0.05042 0.00003 -0.01125 -0.04250 127 2S -0.04099 0.01388 0.00419 -0.18481 -0.03259 128 3PX -0.23028 -0.06620 0.00358 -0.27515 -0.25164 129 3PY -0.01597 -0.19311 -0.22127 -0.16393 -0.00974 130 3PZ -0.04581 0.11203 0.07097 -0.19378 -0.17556 131 15 H 1S -0.02974 0.05009 -0.00081 -0.01274 -0.04185 132 2S -0.04604 -0.01204 -0.01313 -0.18532 -0.03223 133 3PX -0.22718 0.06453 -0.01157 -0.27511 -0.25014 134 3PY 0.01528 -0.19190 -0.21488 0.17496 0.01126 135 3PZ 0.04647 0.10990 0.07821 0.18929 0.17779 136 16 H 1S 0.00976 -0.00584 0.03061 0.04200 -0.01215 137 2S -0.16249 0.02003 0.12914 -0.02720 -0.20327 138 3PX 0.19493 0.10651 0.19588 0.15807 -0.05704 139 3PY -0.18712 -0.06105 0.05235 -0.08449 0.09791 140 3PZ 0.05329 -0.19354 -0.01259 0.18540 0.19380 141 17 H 1S -0.00992 -0.00567 0.03036 0.04181 0.01378 142 2S 0.16146 0.01785 0.12888 -0.03265 0.20321 143 3PX 0.19584 -0.10687 -0.19510 -0.15552 -0.06337 144 3PY 0.18845 -0.06200 0.05210 -0.08023 -0.10251 145 3PZ 0.05334 0.19153 0.01165 -0.18938 0.18840 146 18 H 1S -0.10412 -0.06004 0.05060 -0.02852 -0.08797 147 2S -0.03023 -0.20468 0.09523 -0.02509 0.04085 148 3PX 0.03626 -0.20659 0.24908 0.01182 -0.10959 149 3PY -0.24239 0.21021 0.03931 0.22572 -0.17685 150 3PZ 0.00457 -0.11852 0.12820 0.14500 0.03853 126 127 128 129 130 V V V V V Eigenvalues -- 2.80950 2.85734 2.85802 2.86438 2.92430 1 1 C 1S 0.00477 -0.01490 -0.00889 0.00675 0.00619 2 2S 0.02811 0.31398 0.10461 -0.08132 -0.01628 3 2PX -0.05081 0.03129 -0.04611 -0.04644 0.17826 4 2PY -0.12525 -0.01341 -0.01412 -0.01682 0.07273 5 2PZ -0.00713 0.05858 -0.16695 0.00243 -0.05935 6 3S -0.17466 -0.41941 0.32670 0.10510 -0.09518 7 3PX -0.44277 -0.14798 -0.10219 0.06063 0.29163 8 3PY 0.13441 0.39085 0.09915 -0.22355 0.23180 9 3PZ 0.21243 0.34270 0.10453 -0.08588 -0.04637 10 4XX -0.09680 -0.18477 -0.12831 -0.10654 0.31580 11 4YY 0.15237 0.12284 0.07626 0.02876 -0.35418 12 4ZZ -0.06311 -0.05888 -0.04669 0.09974 0.05640 13 4XY 0.03820 0.09773 0.01381 -0.02936 -0.32057 14 4XZ 0.00278 -0.27403 -0.05883 -0.18480 -0.28200 15 4YZ 0.36361 -0.02772 0.29838 -0.28017 0.05923 16 2 C 1S 0.00032 -0.01115 0.00650 -0.02091 0.00008 17 2S 0.00096 -0.05330 0.00738 0.33193 0.00042 18 2PX -0.00045 -0.02674 0.01280 0.00109 -0.00064 19 2PY -0.04976 -0.01965 -0.03830 -0.00164 0.15560 20 2PZ 0.07387 0.04524 0.09385 0.00453 0.18656 21 3S -0.01609 0.58893 -0.26626 -0.29969 -0.00478 22 3PX -0.00749 0.36653 -0.14294 -0.51902 -0.00210 23 3PY -0.41134 -0.00657 -0.00007 0.00017 0.34840 24 3PZ 0.02786 -0.09657 -0.20172 -0.00887 0.23931 25 4XX 0.00089 -0.12568 0.05400 0.10944 -0.00286 26 4YY -0.00503 0.23505 -0.12055 0.16196 0.00384 27 4ZZ 0.00350 -0.08790 0.06376 -0.38920 -0.00074 28 4XY -0.28872 -0.08594 -0.16572 -0.00935 0.53605 29 4XZ -0.03591 -0.03850 -0.08307 -0.00472 0.10352 30 4YZ 0.00694 -0.39024 0.19411 -0.21375 -0.00154 31 3 C 1S -0.00426 -0.00311 0.01660 0.00791 -0.00661 32 2S -0.04183 0.11960 -0.29868 -0.10431 0.01404 33 2PX 0.04762 0.06007 0.00920 -0.04395 -0.17792 34 2PY -0.12506 -0.00652 -0.01886 0.01357 0.07099 35 2PZ -0.00314 -0.16635 -0.06057 -0.01591 -0.05911 36 3S 0.19983 -0.51310 0.10181 0.10055 0.11424 37 3PX 0.44585 -0.00069 0.16128 0.07224 -0.28910 38 3PY 0.15486 -0.17588 0.34441 0.25110 0.23201 39 3PZ 0.22119 -0.13299 0.32179 0.10674 -0.04339 40 4XX 0.09396 -0.00871 0.23380 -0.08452 -0.31194 41 4YY -0.14704 0.01174 -0.14305 0.01672 0.35229 42 4ZZ 0.06447 -0.00277 0.06289 0.10442 -0.05808 43 4XY 0.04094 -0.04971 0.08435 0.03535 -0.32514 44 4XZ -0.00560 0.12355 -0.26477 0.16483 -0.28052 45 4YZ -0.35886 -0.24730 -0.14222 -0.30097 -0.06281 46 4 C 1S 0.00414 0.01485 0.00819 0.00804 0.00665 47 2S 0.04053 -0.30763 -0.09726 -0.10642 -0.01343 48 2PX 0.04803 0.03081 -0.05190 0.04446 -0.17778 49 2PY 0.12502 -0.01074 -0.01650 0.01448 -0.07162 50 2PZ -0.00394 -0.05892 0.16732 0.01494 -0.05896 51 3S -0.19798 0.40306 -0.33214 0.10429 -0.11707 52 3PX 0.44443 -0.12761 -0.10202 -0.07293 -0.28846 53 3PY -0.15136 0.37599 0.08199 0.25092 -0.23503 54 3PZ 0.21984 -0.33226 -0.10178 -0.10946 -0.04125 55 4XX -0.09656 0.18751 0.14068 -0.08399 0.31352 56 4YY 0.14898 -0.11887 -0.08052 0.01731 -0.35375 57 4ZZ -0.06326 0.05011 0.03746 0.10369 0.05807 58 4XY 0.03994 -0.09506 -0.01269 -0.03529 -0.32119 59 4XZ 0.00819 -0.28443 -0.07373 0.16136 0.28217 60 4YZ -0.36074 -0.04891 0.28332 0.29915 -0.06216 61 5 C 1S -0.00032 0.01237 -0.00460 -0.02075 -0.00028 62 2S 0.00074 0.03644 -0.03567 0.33216 -0.00210 63 2PX -0.00035 -0.02685 0.01291 -0.00090 0.00129 64 2PY 0.04998 -0.01750 -0.03917 -0.00183 -0.15513 65 2PZ 0.07283 -0.04357 -0.09458 -0.00484 0.18628 66 3S 0.01422 -0.57864 0.28698 -0.30492 0.01231 67 3PX -0.00499 0.33886 -0.19167 0.52211 -0.00397 68 3PY 0.40989 0.00474 -0.00491 0.00424 -0.34935 69 3PZ 0.03019 0.09285 0.20282 0.01024 0.23909 70 4XX 0.00172 0.12004 -0.06525 0.10908 -0.00329 71 4YY 0.00191 -0.24276 0.10760 0.15985 0.00171 72 4ZZ -0.00417 0.10827 -0.02781 -0.38724 0.00184 73 4XY -0.29080 0.07594 0.17076 0.00931 0.53487 74 4XZ 0.03637 -0.03804 -0.08289 -0.00761 -0.10329 75 4YZ 0.00596 -0.39935 0.17938 0.20992 -0.00241 76 6 C 1S -0.00475 0.00242 -0.01700 0.00706 -0.00602 77 2S -0.02892 -0.11712 0.30850 -0.08469 0.01642 78 2PX -0.05127 0.05550 0.00554 0.04715 0.17759 79 2PY 0.12507 -0.00297 -0.01947 -0.01707 -0.07192 80 2PZ -0.00566 0.16575 0.06033 -0.00171 -0.05906 81 3S 0.17916 0.51869 -0.11939 0.10681 0.09168 82 3PX -0.44127 -0.01220 0.17619 -0.06097 0.29369 83 3PY -0.13628 -0.16984 0.36607 -0.22915 -0.22779 84 3PZ 0.21015 0.13640 -0.33114 0.08666 -0.04716 85 4XX 0.09603 0.01855 -0.22525 -0.10762 -0.31461 86 4YY -0.15382 -0.01764 0.14448 0.02891 0.35174 87 4ZZ 0.06469 -0.00115 -0.07493 0.10198 -0.05593 88 4XY 0.03994 0.05021 -0.08569 0.02931 -0.32483 89 4XZ -0.00579 0.13193 -0.24885 -0.18295 0.27860 90 4YZ 0.36000 -0.25013 -0.16709 0.27777 0.06081 91 7 H 1S -0.00001 0.00228 0.01830 0.00274 -0.01023 92 2S 0.08097 0.06837 0.19250 0.13075 0.00369 93 3PX -0.05781 -0.06032 0.17971 -0.01993 -0.19389 94 3PY -0.14870 0.06890 -0.04864 0.01775 0.04793 95 3PZ -0.30619 -0.03004 -0.31451 -0.16264 -0.10504 96 8 H 1S -0.01239 -0.02669 0.03127 -0.00533 -0.04833 97 2S -0.14371 0.05288 -0.01475 -0.17755 -0.09465 98 3PX -0.11649 -0.16427 0.01106 0.13324 -0.10194 99 3PY -0.02399 0.19034 -0.17115 0.11469 0.07124 100 3PZ 0.03919 0.03662 0.03954 0.30287 0.12477 101 9 H 1S 0.01385 -0.04046 0.00132 -0.00632 0.04857 102 2S 0.14110 0.05621 -0.01503 -0.17783 0.09532 103 3PX 0.11939 -0.11543 0.10368 0.13800 0.10147 104 3PY -0.01490 -0.24988 0.04762 -0.12126 0.07008 105 3PZ 0.04037 0.02168 0.08079 -0.29713 0.12407 106 10 H 1S -0.02177 -0.01214 0.00835 -0.01965 -0.02090 107 2S 0.06657 0.19599 -0.13229 0.09630 -0.00246 108 3PX 0.09772 0.08216 -0.27173 -0.08439 0.01746 109 3PY 0.30649 -0.16517 -0.24742 0.21972 0.06389 110 3PZ -0.03440 0.23437 0.03783 0.07673 -0.04249 111 11 H 1S 0.02174 0.01436 -0.00421 -0.01935 0.02178 112 2S -0.06715 -0.22720 0.06842 0.09417 0.00281 113 3PX 0.10051 0.26189 0.11064 0.08551 0.01981 114 3PY -0.30923 -0.08722 -0.28273 0.21994 -0.06480 115 3PZ -0.03704 0.12025 -0.20675 -0.07418 -0.04422 116 12 H 1S 0.02425 -0.01247 0.00489 -0.02131 0.02246 117 2S -0.07397 0.22129 -0.07473 0.09778 0.00276 118 3PX -0.10790 0.26499 0.11745 -0.06228 -0.01860 119 3PY 0.30967 -0.07019 -0.26995 -0.24463 0.06687 120 3PZ -0.03208 -0.11724 0.21621 -0.05955 -0.04420 121 13 H 1S 0.00010 0.01270 0.01334 0.00271 0.01039 122 2S -0.08115 0.10539 0.17555 0.13018 -0.00378 123 3PX -0.05641 -0.17691 -0.06689 0.01903 -0.19308 124 3PY 0.14846 -0.08193 0.02319 0.01854 -0.04805 125 3PZ -0.30685 0.22443 0.22409 0.16291 -0.10626 126 14 H 1S 0.01269 0.04130 -0.00098 -0.00465 0.04780 127 2S 0.14251 -0.04369 0.03112 -0.17691 0.09450 128 3PX -0.11741 -0.11048 0.12008 -0.13564 -0.09935 129 3PY 0.02284 -0.25471 0.04004 0.11174 -0.07071 130 3PZ 0.03776 -0.00417 -0.05457 -0.30196 0.12496 131 15 H 1S -0.01400 0.02676 -0.03057 -0.00624 -0.04882 132 2S -0.14229 -0.04500 0.03344 -0.17946 -0.09524 133 3PX 0.11757 -0.15342 0.02443 -0.13710 0.10389 134 3PY 0.01832 0.19481 -0.16383 -0.12007 -0.07001 135 3PZ 0.03994 -0.05051 -0.06714 0.29666 0.12321 136 16 H 1S -0.00070 -0.00274 -0.01816 0.00199 -0.00897 137 2S 0.07620 -0.07184 -0.20216 0.11297 0.00544 138 3PX 0.06018 -0.06185 0.17446 0.03435 0.19161 139 3PY 0.14937 0.07510 -0.05001 -0.02199 -0.05029 140 3PZ -0.29704 0.02847 0.32915 -0.13710 -0.10312 141 17 H 1S 0.00069 -0.01260 -0.01378 0.00143 0.00921 142 2S -0.07748 -0.11242 -0.18347 0.11057 -0.00580 143 3PX 0.06081 -0.17281 -0.06316 -0.03526 0.19139 144 3PY -0.14900 -0.08556 0.02692 -0.02159 0.04966 145 3PZ -0.30021 -0.23784 -0.23038 0.13531 -0.10396 146 18 H 1S -0.02395 0.01177 -0.00653 -0.02130 -0.02222 147 2S 0.07415 -0.19873 0.12397 0.09580 -0.00367 148 3PX -0.10619 0.07715 -0.27729 0.06486 -0.01719 149 3PY -0.30915 -0.16249 -0.22667 -0.24582 -0.06604 150 3PZ -0.03089 -0.24129 -0.04637 0.05817 -0.04408 131 132 133 134 135 V V V V V Eigenvalues -- 2.95228 2.99830 3.14532 3.23477 3.23587 1 1 C 1S 0.01407 0.05026 0.04490 -0.03311 -0.02382 2 2S 0.07754 0.43915 -0.29363 0.39560 0.12568 3 2PX 0.06479 0.08669 0.00203 -0.16376 -0.06235 4 2PY -0.02187 -0.16064 -0.04921 0.08230 0.20087 5 2PZ -0.03696 0.04192 -0.17307 0.18214 0.10503 6 3S -0.47679 -2.50880 -0.27049 -0.23329 0.19712 7 3PX -0.01533 -0.38569 -0.01282 -0.38603 -0.00608 8 3PY 0.28705 0.75828 -0.06036 0.24025 0.17873 9 3PZ 0.11814 0.48506 -0.16770 0.24579 0.08034 10 4XX -0.23262 -0.04931 0.17058 -0.28724 -0.15143 11 4YY 0.15388 -0.07498 0.11667 0.00434 -0.00686 12 4ZZ 0.05321 0.00013 -0.18751 0.09244 0.06442 13 4XY 0.00642 -0.08077 0.08034 -0.15697 -0.30309 14 4XZ -0.28484 -0.08166 -0.11726 0.29858 0.08631 15 4YZ 0.07455 0.28309 0.00594 0.01907 -0.05058 16 2 C 1S -0.03270 -0.04788 0.05358 -0.06003 0.03735 17 2S -0.19765 -0.14729 -0.32294 0.42405 -0.26373 18 2PX -0.13393 0.04556 0.22581 -0.27708 0.17171 19 2PY -0.00053 0.00110 0.00056 0.06966 0.11753 20 2PZ -0.00054 0.00073 -0.00058 -0.04656 -0.07788 21 3S 1.07519 2.12608 -0.41671 0.45051 -0.28163 22 3PX 0.54927 0.85569 0.20755 -0.26883 0.16668 23 3PY 0.00095 0.00343 -0.00025 0.04919 0.08893 24 3PZ -0.00184 -0.00035 0.00027 0.02105 0.03085 25 4XX -0.30026 -0.30168 -0.02335 -0.02894 0.01797 26 4YY 0.21513 0.02029 0.30399 -0.47733 0.29850 27 4ZZ 0.14471 0.17018 -0.18321 0.26030 -0.16326 28 4XY -0.00221 0.00086 -0.00196 0.03354 0.05260 29 4XZ 0.00087 0.00017 -0.00045 0.12597 0.20632 30 4YZ -0.20140 0.11955 0.10476 -0.17972 0.11199 31 3 C 1S 0.01397 0.05002 0.04475 0.00603 0.04083 32 2S 0.07935 0.43754 -0.29290 0.06720 -0.41624 33 2PX 0.06541 0.08470 0.00135 -0.01649 0.17272 34 2PY 0.02257 0.16129 0.04783 0.14124 0.16460 35 2PZ 0.03607 -0.04180 0.17232 0.01137 0.21402 36 3S -0.47917 -2.50051 -0.26919 -0.27478 0.12166 37 3PX -0.01268 -0.37699 -0.01257 -0.16230 0.34749 38 3PY -0.28968 -0.75561 0.05934 0.04844 0.30109 39 3PZ -0.11932 -0.48774 0.16608 -0.04267 0.26297 40 4XX -0.23237 -0.05159 0.17071 0.00732 0.32936 41 4YY 0.15176 -0.07323 0.11519 0.00352 -0.00131 42 4ZZ 0.05494 0.00039 -0.18559 -0.01248 -0.11279 43 4XY -0.00843 0.07745 -0.07899 -0.19828 -0.27643 44 4XZ 0.28291 0.07685 0.11833 -0.05542 0.30993 45 4YZ 0.07855 0.28182 0.00628 0.05067 0.00634 46 4 C 1S 0.01351 -0.05005 0.04468 -0.00699 -0.04067 47 2S 0.07722 -0.43965 -0.29116 -0.05906 0.41444 48 2PX -0.06393 0.08605 -0.00122 -0.01628 0.17372 49 2PY 0.02122 -0.16145 0.04754 -0.14432 -0.16294 50 2PZ -0.03599 -0.04187 -0.17153 0.01654 0.21338 51 3S -0.46267 2.50391 -0.27232 0.27811 -0.12170 52 3PX 0.01261 -0.38277 0.01386 -0.16461 0.34911 53 3PY -0.28281 0.75782 0.05730 -0.05545 -0.29686 54 3PZ 0.11728 -0.48580 -0.16487 -0.03472 0.26117 55 4XX -0.23324 0.05323 0.16908 -0.01116 -0.32651 56 4YY 0.15336 0.07360 0.11571 -0.00913 0.00005 57 4ZZ 0.05452 -0.00140 -0.18525 0.01862 0.11200 58 4XY 0.00854 0.07715 0.07926 -0.20312 -0.27707 59 4XZ 0.28120 -0.07970 0.11745 0.05397 -0.30966 60 4YZ -0.07497 0.28223 -0.00657 0.05356 0.00514 61 5 C 1S -0.03246 0.04804 0.05337 0.06014 -0.03732 62 2S -0.19682 0.14899 -0.32222 -0.42512 0.26362 63 2PX 0.13382 0.04464 -0.22532 -0.27742 0.17097 64 2PY 0.00128 -0.00109 -0.00041 -0.07411 -0.11517 65 2PZ -0.00095 0.00039 0.00154 -0.04642 -0.07882 66 3S 1.06396 -2.13312 -0.41273 -0.45080 0.28225 67 3PX -0.54447 0.85866 -0.20805 -0.26878 0.16663 68 3PY -0.00063 -0.00114 -0.00062 -0.05896 -0.08496 69 3PZ 0.00001 -0.00680 0.00094 0.01997 0.03101 70 4XX -0.29797 0.30359 -0.02357 0.02802 -0.01942 71 4YY 0.21433 -0.02136 0.30300 0.47818 -0.29708 72 4ZZ 0.14373 -0.17176 -0.18257 -0.25977 0.16359 73 4XY -0.00331 0.00365 0.00001 0.03412 0.05232 74 4XZ 0.00206 -0.00259 0.00001 -0.12963 -0.20518 75 4YZ 0.20109 0.11905 -0.10400 -0.18049 0.10974 76 6 C 1S 0.01397 -0.05029 0.04501 0.03425 0.02316 77 2S 0.07568 -0.43948 -0.29319 -0.40479 -0.12058 78 2PX -0.06514 0.08582 -0.00208 -0.16306 -0.06163 79 2PY -0.02095 0.15996 -0.05054 -0.08716 -0.19904 80 2PZ 0.03758 0.04198 0.17291 0.18648 0.10186 81 3S -0.46711 2.50948 -0.27448 0.22922 -0.19424 82 3PX 0.01214 -0.38080 0.01365 -0.38274 -0.00584 83 3PY 0.28627 -0.76270 -0.05970 -0.24951 -0.17456 84 3PZ -0.11477 0.48843 0.16653 0.25247 0.07601 85 4XX -0.23044 0.05049 0.17157 0.29436 0.14989 86 4YY 0.15210 0.07223 0.11546 -0.00197 0.00252 87 4ZZ 0.05367 0.00119 -0.18728 -0.09765 -0.06111 88 4XY -0.00569 -0.08162 -0.08016 -0.16005 -0.29840 89 4XZ -0.28522 0.08130 -0.11810 -0.30093 -0.08640 90 4YZ -0.07547 0.28472 -0.00597 0.01506 -0.04935 91 7 H 1S 0.02034 0.15006 0.07071 0.08712 0.21739 92 2S -0.02914 0.10689 0.10308 0.04921 0.31035 93 3PX -0.09793 0.19778 0.08997 0.08256 0.15283 94 3PY 0.16771 0.29594 0.15987 0.11260 0.40631 95 3PZ 0.13745 0.22483 -0.05850 -0.05005 -0.15959 96 8 H 1S -0.07792 -0.06726 0.20589 -0.19379 0.22255 97 2S -0.01105 0.00018 0.20897 -0.27358 0.18214 98 3PX -0.31681 -0.19455 0.21362 -0.22170 0.22514 99 3PY 0.09336 -0.06664 0.15426 -0.15420 0.11033 100 3PZ -0.02455 -0.13911 -0.33832 0.29912 -0.34645 101 9 H 1S -0.07817 -0.06683 0.20582 -0.28254 0.07401 102 2S -0.01270 -0.00019 0.20922 -0.28243 0.16450 103 3PX -0.31742 -0.19461 0.21506 -0.29952 0.09921 104 3PY -0.09523 0.06575 -0.15260 0.16391 -0.08944 105 3PZ 0.02463 0.14028 0.33745 -0.43991 0.11285 106 10 H 1S 0.05748 -0.14178 0.23868 0.15440 0.11486 107 2S -0.01922 0.00805 0.17229 0.20004 0.09801 108 3PX -0.24782 0.07917 0.09082 0.06349 0.05008 109 3PY -0.06595 0.23534 0.03323 0.07392 0.04352 110 3PZ 0.10063 -0.02477 0.43282 0.37943 0.19216 111 11 H 1S 0.05778 0.14236 0.23836 -0.14865 -0.11820 112 2S -0.01983 -0.00631 0.17247 -0.19244 -0.10201 113 3PX 0.24855 0.07923 -0.09066 0.06063 0.05220 114 3PY -0.06431 -0.23300 0.03445 -0.07442 -0.04455 115 3PZ -0.10019 -0.02532 -0.43275 0.36797 0.19858 116 12 H 1S 0.05639 -0.14281 0.23686 -0.04229 -0.18816 117 2S -0.02155 0.00573 0.16969 -0.00844 -0.22127 118 3PX -0.24664 0.07994 0.09118 -0.02099 -0.07880 119 3PY 0.06332 -0.23217 -0.03600 0.00733 0.08879 120 3PZ -0.09803 0.02626 -0.42839 0.01969 0.42274 121 13 H 1S 0.01947 -0.14989 0.07048 -0.08967 -0.21677 122 2S -0.02964 -0.10512 0.10243 -0.05378 -0.30882 123 3PX 0.09940 0.19837 -0.09052 0.08692 0.15405 124 3PY 0.16577 -0.29585 0.15919 -0.11713 -0.40449 125 3PZ -0.13556 0.22560 0.05772 -0.05172 -0.15855 126 14 H 1S -0.07811 0.06720 0.20558 0.19237 -0.22168 127 2S -0.01260 -0.00174 0.20871 0.27259 -0.18152 128 3PX 0.31587 -0.19639 -0.21288 -0.22058 0.22396 129 3PY 0.09535 0.06525 0.15299 0.15324 -0.10939 130 3PZ 0.02205 -0.13891 0.33847 0.29890 -0.34619 131 15 H 1S -0.07711 0.06814 0.20488 0.28484 -0.07403 132 2S -0.01132 0.00195 0.20819 0.28386 -0.16443 133 3PX 0.31532 -0.19652 -0.21421 -0.30172 0.09877 134 3PY -0.09304 -0.06688 -0.15289 -0.16502 0.08982 135 3PZ -0.02574 0.14093 -0.33568 -0.44142 0.11199 136 16 H 1S 0.01966 -0.15043 0.07213 0.15714 0.17345 137 2S -0.03025 -0.10499 0.10404 0.25711 0.17966 138 3PX 0.09811 0.19945 -0.09193 -0.10212 -0.14094 139 3PY -0.16649 0.29636 -0.16187 -0.31554 -0.27853 140 3PZ 0.13534 -0.22646 -0.06001 -0.12312 -0.11627 141 17 H 1S 0.02040 0.15039 0.07143 -0.15377 -0.17557 142 2S -0.02888 0.10547 0.10367 -0.25166 -0.18326 143 3PX -0.09771 0.20173 0.09177 -0.09895 -0.14525 144 3PY -0.16869 -0.29512 -0.16059 0.30920 0.28175 145 3PZ -0.13597 -0.22498 0.05962 -0.12031 -0.11680 146 18 H 1S 0.05749 0.14185 0.23727 0.03640 0.18899 147 2S -0.02125 -0.00684 0.17049 0.00050 0.22318 148 3PX 0.24690 0.07729 -0.09163 -0.01790 -0.07941 149 3PY 0.06674 0.23193 -0.03598 -0.00698 -0.08871 150 3PZ 0.09878 0.02581 0.42986 0.00807 0.42470 136 137 138 139 140 V V V V V Eigenvalues -- 3.23959 3.31772 3.32809 3.36536 3.43693 1 1 C 1S 0.04716 0.02437 0.03413 0.00442 0.02346 2 2S -0.41735 -0.28176 -0.26790 0.08753 -0.12952 3 2PX -0.03156 0.14994 0.00869 -0.09658 0.14534 4 2PY -0.13051 -0.22859 -0.22410 0.16696 -0.13290 5 2PZ -0.22238 -0.11239 -0.04624 -0.17428 0.25367 6 3S -0.13375 0.21157 -0.06243 -0.04170 -0.09265 7 3PX -0.09578 0.26854 0.00607 -0.27486 0.21562 8 3PY -0.33018 -0.38208 -0.33844 0.30486 -0.16433 9 3PZ -0.36014 -0.24960 -0.13112 -0.34818 0.33774 10 4XX 0.28336 0.31400 0.24794 0.09452 -0.09633 11 4YY 0.20238 -0.13641 -0.01198 0.22288 -0.27479 12 4ZZ -0.28696 -0.01174 -0.05741 -0.31896 0.54198 13 4XY 0.22434 0.40933 0.32368 -0.25205 0.21715 14 4XZ -0.06194 -0.21800 0.01147 -0.01791 -0.02927 15 4YZ 0.09968 0.01095 0.17123 -0.10934 0.09834 16 2 C 1S 0.00067 -0.01395 -0.01607 -0.00002 0.04288 17 2S -0.00491 0.13492 0.23599 -0.00178 -0.23301 18 2PX 0.00362 -0.18531 -0.32531 0.00380 0.10662 19 2PY -0.15851 -0.00121 0.00120 0.13579 0.00129 20 2PZ 0.03692 0.00053 -0.00395 -0.29938 -0.00076 21 3S -0.00499 -0.18815 -0.18322 0.00373 -0.20520 22 3PX 0.00393 -0.36001 -0.52893 0.00664 0.08221 23 3PY -0.40677 -0.00118 -0.00100 0.02435 -0.00057 24 3PZ 0.08577 0.00070 -0.00281 -0.24051 -0.00100 25 4XX 0.00123 0.12686 0.06370 -0.00027 0.09122 26 4YY 0.00408 -0.28176 -0.45867 0.00504 0.28092 27 4ZZ -0.00233 0.03805 0.31374 -0.00534 -0.10851 28 4XY -0.15370 0.00134 0.00192 -0.02504 0.00094 29 4XZ -0.18646 -0.00008 0.00830 0.48408 0.00073 30 4YZ 0.00219 -0.26702 -0.25327 0.00553 0.14770 31 3 C 1S -0.04710 0.02438 0.03407 -0.00578 0.02362 32 2S 0.41251 -0.28115 -0.27168 -0.07773 -0.13276 33 2PX 0.03560 0.14594 0.01123 0.09496 0.14648 34 2PY -0.13080 0.22701 0.23050 0.16017 0.13829 35 2PZ -0.22127 0.11391 0.04247 -0.17313 -0.25823 36 3S 0.14614 0.20860 -0.06062 0.04512 -0.09402 37 3PX 0.10749 0.26172 0.01300 0.27239 0.22190 38 3PY -0.32637 0.38117 0.34855 0.29528 0.17216 39 3PZ -0.35848 0.24989 0.12394 -0.34850 -0.34726 40 4XX -0.28155 0.31563 0.24910 -0.09917 -0.09753 41 4YY -0.20130 -0.13803 -0.02288 -0.22428 -0.28149 42 4ZZ 0.28587 -0.01142 -0.04759 0.31722 0.55238 43 4XY 0.22518 -0.40323 -0.33209 -0.23952 -0.22267 44 4XZ -0.05998 0.21655 -0.01126 -0.02110 0.02414 45 4YZ -0.10097 0.01015 0.17398 0.10080 0.09911 46 4 C 1S -0.04729 -0.02420 0.03404 -0.00576 0.02369 47 2S 0.41872 0.27966 -0.27051 -0.07827 -0.13386 48 2PX -0.03287 0.14737 -0.01187 -0.09523 -0.14803 49 2PY -0.12891 -0.22620 0.23036 0.15946 0.13889 50 2PZ 0.22287 0.11423 -0.04179 0.17220 0.25713 51 3S 0.13535 -0.20872 -0.06323 0.04685 -0.09386 52 3PX -0.09809 0.26328 -0.01230 -0.27300 -0.22457 53 3PY -0.32833 -0.37876 0.34709 0.29442 0.17410 54 3PZ 0.36283 0.24960 -0.12244 0.34732 0.34669 55 4XX -0.28233 -0.31133 0.24489 -0.10080 -0.09746 56 4YY -0.20285 0.13534 -0.02045 -0.22107 -0.28064 57 4ZZ 0.28590 0.01165 -0.04640 0.31603 0.55162 58 4XY -0.22353 -0.40522 0.33309 0.23950 0.22482 59 4XZ -0.06409 -0.21632 -0.01251 -0.02055 0.02669 60 4YZ 0.10096 0.00998 -0.17483 -0.09993 -0.09876 61 5 C 1S -0.00103 0.01402 -0.01624 0.00014 0.04287 62 2S 0.00617 -0.13518 0.23719 -0.00150 -0.23312 63 2PX 0.00433 -0.18487 0.32624 -0.00340 -0.10667 64 2PY -0.15759 0.00041 0.00224 0.13564 -0.00021 65 2PZ -0.03682 0.00077 0.00260 0.29962 -0.00401 66 3S 0.01090 0.18698 -0.18061 -0.00013 -0.20490 67 3PX 0.00383 -0.35911 0.52933 -0.00436 -0.08213 68 3PY -0.40623 -0.00072 0.00185 0.02409 -0.00323 69 3PZ -0.08634 0.00208 0.00095 0.24053 -0.00534 70 4XX -0.00158 -0.12639 0.06386 0.00226 0.09132 71 4YY -0.00802 0.28129 -0.46021 0.00543 0.28070 72 4ZZ 0.00599 -0.03786 0.31470 -0.00761 -0.10850 73 4XY 0.15298 -0.00155 0.00151 0.02483 -0.00498 74 4XZ -0.18534 0.00129 0.00700 0.48394 -0.00735 75 4YZ 0.00115 -0.26648 0.25391 -0.00357 -0.14773 76 6 C 1S 0.04668 -0.02430 0.03423 0.00441 0.02336 77 2S -0.40893 0.28176 -0.26842 0.08684 -0.12792 78 2PX 0.03507 0.14866 -0.00826 0.09654 -0.14449 79 2PY -0.13095 0.22898 -0.22544 0.16762 -0.13295 80 2PZ 0.21889 -0.11199 0.04614 0.17577 -0.25651 81 3S -0.14448 -0.21162 -0.06436 -0.03886 -0.09338 82 3PX 0.10681 0.26715 -0.00572 0.27409 -0.21333 83 3PY -0.32454 0.38348 -0.33905 0.30477 -0.16264 84 3PZ 0.35352 -0.24837 0.13120 0.35029 -0.33992 85 4XX 0.28033 -0.31658 0.25144 0.09280 -0.09692 86 4YY 0.20051 0.13881 -0.01414 0.22610 -0.27720 87 4ZZ -0.28589 0.01203 -0.05877 -0.31992 0.54450 88 4XY -0.22236 0.40536 -0.32402 0.25183 -0.21609 89 4XZ -0.05678 0.21940 0.01015 -0.01809 -0.02655 90 4YZ -0.09965 0.01189 -0.17135 0.11186 -0.10048 91 7 H 1S -0.11296 0.26922 0.22999 0.28104 0.30475 92 2S -0.23624 0.28161 0.27258 0.30896 0.28776 93 3PX -0.17549 0.22237 0.29009 0.18003 0.19384 94 3PY -0.22100 0.38567 0.30653 0.37032 0.41547 95 3PZ 0.08044 -0.19392 -0.07938 -0.04975 -0.05758 96 8 H 1S -0.08897 -0.11157 -0.19097 0.25676 0.10914 97 2S -0.05272 -0.14223 -0.27060 0.25263 0.14107 98 3PX -0.06011 -0.06014 -0.18828 0.29588 0.15974 99 3PY 0.00054 0.00582 -0.09948 0.10692 0.00300 100 3PZ 0.08249 0.22056 0.32642 -0.31035 -0.14180 101 9 H 1S 0.09406 -0.11053 -0.19823 -0.25170 0.10771 102 2S 0.05898 -0.14167 -0.27730 -0.24599 0.13871 103 3PX 0.06639 -0.05944 -0.19781 -0.29220 0.15772 104 3PY -0.00157 -0.00633 0.10102 0.10248 -0.00109 105 3PZ 0.09066 -0.21932 -0.33516 -0.30174 0.14017 106 10 H 1S 0.26838 -0.07950 0.08749 0.25244 -0.29339 107 2S 0.35092 -0.21876 0.14967 0.23981 -0.25126 108 3PX 0.14496 -0.05038 0.09086 0.07360 -0.11465 109 3PY 0.02955 -0.06392 -0.00158 -0.04907 0.01540 110 3PZ 0.52098 -0.22954 0.18125 0.31281 -0.40865 111 11 H 1S 0.27026 0.07931 0.08678 0.25152 -0.29104 112 2S 0.35487 0.21943 0.14862 0.23883 -0.24874 113 3PX -0.14558 -0.05049 -0.09058 -0.07299 0.11367 114 3PY 0.03205 0.06405 -0.00152 -0.04873 0.01429 115 3PZ -0.52747 -0.22928 -0.18009 -0.31126 0.40437 116 12 H 1S -0.27095 -0.07970 0.07917 -0.25163 -0.29721 117 2S -0.35622 -0.21929 0.14268 -0.24121 -0.25525 118 3PX -0.14676 -0.05060 0.08906 -0.07568 -0.11604 119 3PY 0.03404 0.06374 -0.00002 -0.04684 -0.01273 120 3PZ 0.52790 0.22949 -0.17052 0.31262 0.41105 121 13 H 1S -0.11287 -0.26917 0.22980 0.28013 0.30623 122 2S -0.23782 -0.28085 0.27172 0.30808 0.28963 123 3PX 0.17612 0.22382 -0.29155 -0.18095 -0.19698 124 3PY -0.22158 -0.38460 0.30465 0.36824 0.41618 125 3PZ -0.08043 -0.19329 0.07887 0.04938 0.05777 126 14 H 1S -0.09544 0.11147 -0.19224 0.25688 0.10429 127 2S -0.06041 0.14193 -0.27163 0.25266 0.13650 128 3PX 0.06685 -0.05941 0.18905 -0.29573 -0.15477 129 3PY -0.00360 -0.00623 -0.09909 0.10564 0.00050 130 3PZ -0.09223 0.22020 -0.32875 0.31104 0.13712 131 15 H 1S 0.08711 0.11042 -0.19879 -0.25164 0.11257 132 2S 0.05142 0.14150 -0.27798 -0.24601 0.14309 133 3PX -0.05922 -0.06021 0.19884 0.29245 -0.16286 134 3PY 0.00287 0.00613 0.10195 0.10354 -0.00311 135 3PZ -0.08006 -0.21900 0.33530 0.30106 -0.14484 136 16 H 1S 0.11175 -0.27117 0.22115 -0.29136 0.29781 137 2S 0.23402 -0.28414 0.26327 -0.32011 0.27949 138 3PX -0.17532 0.22291 -0.28438 0.19084 -0.18939 139 3PY -0.21790 0.38830 -0.29381 0.38358 -0.40594 140 3PZ -0.08069 0.19773 -0.07996 0.05531 -0.06005 141 17 H 1S 0.11358 0.27186 0.21992 -0.29010 0.29775 142 2S 0.23843 0.28444 0.26195 -0.31910 0.28027 143 3PX 0.17690 0.22577 0.28489 -0.19158 0.19144 144 3PY -0.22154 -0.38854 -0.29069 0.38134 -0.40524 145 3PZ 0.08220 0.19683 0.07856 -0.05408 0.05862 146 18 H 1S -0.27055 0.08000 0.07988 -0.25245 -0.29802 147 2S -0.35415 0.21922 0.14381 -0.24194 -0.25656 148 3PX 0.14658 -0.05091 -0.08920 0.07610 0.11647 149 3PY 0.03339 -0.06438 -0.00062 -0.04727 -0.01352 150 3PZ -0.52468 0.22973 0.17203 -0.31412 -0.41318 141 142 143 144 145 V V V V V Eigenvalues -- 3.46554 3.49620 3.50026 3.54850 4.29764 1 1 C 1S 0.00640 0.01756 0.00118 -0.01349 -0.19541 2 2S -0.10159 -0.14762 -0.06380 -0.23527 1.18665 3 2PX -0.01135 0.06491 -0.14888 0.12131 0.04778 4 2PY 0.04891 -0.16036 0.16346 -0.07192 -0.08297 5 2PZ -0.20027 0.09634 -0.21062 0.27840 -0.03710 6 3S 0.05132 -0.09376 0.18278 0.89743 0.44775 7 3PX 0.05294 0.24655 -0.05067 0.33467 -0.03813 8 3PY -0.07046 -0.27291 0.40435 -0.51577 0.03100 9 3PZ -0.09755 0.40640 -0.42419 0.22911 -0.03545 10 4XX 0.18353 -0.01226 0.08623 -0.09318 -0.70309 11 4YY 0.13715 -0.13116 0.40043 -0.35411 -0.83238 12 4ZZ -0.27212 0.25871 -0.41964 0.59126 -0.79685 13 4XY -0.07861 0.27608 -0.22207 0.12590 0.15517 14 4XZ -0.16533 -0.04634 -0.00600 0.12114 -0.07217 15 4YZ 0.02596 0.19047 -0.10921 0.03211 0.05639 16 2 C 1S -0.00056 0.00038 0.00011 0.01957 -0.18847 17 2S 0.00331 -0.00227 0.00046 -0.05083 1.08694 18 2PX -0.00256 0.00047 0.00050 0.07758 0.08058 19 2PY 0.10040 0.04146 -0.07210 0.00150 0.00051 20 2PZ -0.39435 -0.38072 0.19146 -0.00230 -0.00007 21 3S 0.00797 -0.00463 -0.00423 -0.73456 0.48871 22 3PX -0.00203 -0.00141 -0.00149 -0.12163 0.06322 23 3PY 0.15866 0.23507 -0.14615 0.00116 -0.00004 24 3PZ -0.58358 -0.60575 0.67453 -0.00372 0.00108 25 4XX 0.00053 0.00396 -0.00036 0.11109 -0.75708 26 4YY -0.00583 0.00064 0.00031 0.11208 -0.61198 27 4ZZ 0.00155 -0.00200 -0.00009 -0.14991 -0.83003 28 4XY -0.19427 -0.31799 0.09147 -0.00023 -0.00002 29 4XZ 0.66079 0.60601 -0.39641 0.00381 -0.00050 30 4YZ -0.00030 0.00372 -0.00112 0.13963 0.09226 31 3 C 1S -0.00625 -0.01753 -0.00118 -0.01326 -0.19434 32 2S 0.10742 0.14482 0.06088 -0.23507 1.18090 33 2PX 0.00753 -0.06013 0.15029 0.12254 0.04693 34 2PY 0.04739 -0.15741 0.16650 0.07543 0.08332 35 2PZ -0.19208 0.08899 -0.21128 -0.28026 0.03714 36 3S -0.06809 0.10161 -0.17497 0.89440 0.44381 37 3PX -0.06201 -0.23757 0.05344 0.33224 -0.03870 38 3PY -0.08162 -0.26536 0.41180 0.51924 -0.03163 39 3PZ -0.08870 0.39572 -0.42456 -0.22738 0.03525 40 4XX -0.17882 0.00719 -0.08263 -0.09269 -0.69849 41 4YY -0.12768 0.12474 -0.40655 -0.35681 -0.82991 42 4ZZ 0.25430 -0.24545 0.42381 0.59426 -0.79172 43 4XY -0.07590 0.27045 -0.22325 -0.12835 -0.15485 44 4XZ -0.16587 -0.04434 -0.00875 -0.12580 0.07182 45 4YZ -0.02969 -0.18622 0.10755 0.03012 0.05647 46 4 C 1S 0.00603 -0.01749 0.00087 0.01354 -0.19453 47 2S -0.10617 0.14955 -0.05896 0.23408 1.18131 48 2PX 0.00968 0.05978 0.15161 0.12218 -0.04741 49 2PY -0.04981 -0.15482 -0.16813 -0.07414 0.08314 50 2PZ -0.19548 -0.08675 -0.21195 -0.27974 -0.03729 51 3S 0.06895 0.08787 0.17787 -0.89588 0.44706 52 3PX -0.05859 0.24127 0.05813 0.33411 0.03870 53 3PY 0.07791 -0.26397 -0.41452 -0.51727 -0.03086 54 3PZ -0.09468 -0.38939 -0.42956 -0.22532 -0.03594 55 4XX 0.18120 0.00721 0.08404 0.09417 -0.70041 56 4YY 0.13112 0.11867 0.40594 0.35490 -0.82912 57 4ZZ -0.26175 -0.24260 -0.42636 -0.59256 -0.79250 58 4XY -0.07907 -0.26787 -0.22826 -0.12736 0.15547 59 4XZ 0.16563 -0.04530 0.00742 0.12595 0.07199 60 4YZ -0.02791 0.18427 0.10907 0.02771 -0.05659 61 5 C 1S 0.00016 -0.00001 0.00004 -0.01940 -0.18837 62 2S -0.00152 -0.00096 -0.00017 0.04983 1.08642 63 2PX -0.00229 0.00170 0.00079 0.07740 -0.08050 64 2PY -0.10018 0.04055 0.07287 -0.00183 0.00016 65 2PZ -0.39305 0.37919 0.19790 -0.00658 0.00021 66 3S -0.00616 0.00633 0.00158 0.73356 0.48710 67 3PX -0.00312 0.00037 0.00075 -0.12177 -0.06284 68 3PY -0.15767 0.23314 0.15026 -0.00259 0.00029 69 3PZ -0.58134 0.59682 0.68464 -0.00869 -0.00121 70 4XX -0.00334 0.00295 0.00162 -0.11059 -0.75702 71 4YY 0.00157 0.00106 0.00095 -0.11112 -0.61138 72 4ZZ 0.00291 -0.00305 -0.00192 0.14997 -0.82971 73 4XY -0.19280 0.31697 0.09646 -0.00295 -0.00121 74 4XZ -0.65843 0.60203 0.40667 -0.01060 -0.00065 75 4YZ -0.00132 0.00023 0.00020 0.13929 -0.09232 76 6 C 1S -0.00652 0.01775 -0.00089 0.01347 -0.19545 77 2S 0.10193 -0.14599 0.06095 0.23498 1.18675 78 2PX -0.00994 -0.06053 -0.14964 0.12126 -0.04733 79 2PY -0.04756 -0.15721 -0.16671 0.07257 -0.08320 80 2PZ -0.19788 -0.09037 -0.21360 0.27864 0.03690 81 3S -0.05096 -0.10178 -0.18377 -0.89683 0.44862 82 3PX 0.05472 -0.24183 -0.05459 0.33233 0.03764 83 3PY 0.07242 -0.26086 -0.40925 0.51705 0.03116 84 3PZ -0.09438 -0.39822 -0.43370 0.23072 0.03564 85 4XX -0.18125 -0.00771 -0.08495 0.09173 -0.70209 86 4YY -0.13502 -0.12233 -0.40486 0.35520 -0.83339 87 4ZZ 0.26679 0.24483 0.42505 -0.59056 -0.79741 88 4XY -0.07798 -0.27093 -0.22568 0.12593 -0.15410 89 4XZ 0.16537 -0.04761 0.00556 -0.12132 -0.07231 90 4YZ 0.02538 -0.18961 -0.11517 0.03578 -0.05673 91 7 H 1S 0.06261 -0.27812 0.33416 0.22093 0.16350 92 2S -0.00001 -0.30012 0.32629 0.27918 -0.12939 93 3PX 0.02626 -0.19317 0.26461 0.17354 0.09641 94 3PY 0.08990 -0.33943 0.35240 0.25376 0.15180 95 3PZ -0.04413 0.00585 -0.07256 -0.10001 -0.06322 96 8 H 1S 0.39405 0.37143 -0.25758 0.10568 0.12880 97 2S 0.37143 0.33528 -0.30005 0.10000 -0.10585 98 3PX 0.36903 0.30728 -0.19532 0.13212 0.05577 99 3PY 0.12344 0.10709 -0.08381 -0.02350 0.03840 100 3PZ -0.40761 -0.38750 0.22289 -0.08824 -0.12101 101 9 H 1S -0.39805 -0.36918 0.25819 0.10055 0.12925 102 2S -0.37668 -0.33274 0.29991 0.09534 -0.10475 103 3PX -0.37555 -0.30569 0.19793 0.12760 0.05663 104 3PY 0.12104 0.10548 -0.08187 0.02566 -0.03809 105 3PZ -0.41189 -0.38447 0.22247 0.08297 0.12111 106 10 H 1S -0.19506 -0.14512 -0.29078 0.43220 0.12707 107 2S -0.17459 -0.18003 -0.25427 0.38669 -0.13586 108 3PX -0.03446 -0.02132 -0.03260 0.02622 0.03143 109 3PY 0.05432 -0.05136 0.00513 -0.07338 0.01514 110 3PZ -0.35039 -0.13545 -0.39331 0.55951 0.09986 111 11 H 1S 0.19812 -0.15436 0.28689 -0.43235 0.12701 112 2S 0.17709 -0.18800 0.24984 -0.38677 -0.13586 113 3PX -0.03537 0.02225 -0.03159 0.02586 -0.03127 114 3PY -0.05415 -0.05093 -0.00486 0.07243 0.01540 115 3PZ -0.35489 0.14775 -0.38939 0.56002 -0.09972 116 12 H 1S 0.19096 0.14325 0.29088 0.43400 0.12687 117 2S 0.17041 0.17787 0.25370 0.38725 -0.13547 118 3PX 0.03555 0.01954 0.03370 0.02810 0.03146 119 3PY 0.05137 -0.05220 0.00268 0.07102 -0.01571 120 3PZ -0.34550 -0.13181 -0.39271 -0.56297 -0.09907 121 13 H 1S -0.06719 -0.27434 -0.33765 -0.21899 0.16349 122 2S -0.00448 -0.29738 -0.32999 -0.27760 -0.12966 123 3PX 0.02959 0.19183 0.26873 0.17314 -0.09712 124 3PY -0.09561 -0.33467 -0.35527 -0.25033 0.15145 125 3PZ -0.04489 -0.00523 -0.07230 -0.09999 0.06311 126 14 H 1S -0.39362 0.36706 0.26406 -0.10940 0.12876 127 2S -0.37117 0.33027 0.30578 -0.10279 -0.10587 128 3PX 0.36881 -0.30293 -0.20039 0.13468 -0.05549 129 3PY -0.12099 0.10467 0.08448 0.02303 0.03808 130 3PZ -0.40830 0.38479 0.23011 -0.09264 0.12109 131 15 H 1S 0.39579 -0.36819 -0.26427 -0.09640 0.12955 132 2S 0.37447 -0.33072 -0.30535 -0.09170 -0.10461 133 3PX -0.37351 0.30649 0.20318 0.12424 -0.05691 134 3PY -0.12229 0.10575 0.08457 -0.02645 -0.03833 135 3PZ -0.40824 0.38290 0.22820 0.07812 -0.12116 136 16 H 1S 0.06722 0.27907 0.33680 -0.21878 0.16368 137 2S 0.00596 0.30083 0.32894 -0.27775 -0.13021 138 3PX -0.02988 -0.19303 -0.26636 0.17286 -0.09631 139 3PY -0.09536 -0.34102 -0.35459 0.24978 -0.15151 140 3PZ -0.04572 -0.00863 -0.07467 0.10086 -0.06451 141 17 H 1S -0.06951 0.28632 -0.33098 0.21803 0.16377 142 2S -0.00830 0.30855 -0.32262 0.27720 -0.13004 143 3PX -0.03163 0.20061 -0.26417 0.17328 0.09712 144 3PY 0.09840 -0.34817 0.34669 -0.24843 -0.15134 145 3PZ -0.04615 0.00963 -0.07311 0.10007 0.06409 146 18 H 1S -0.18654 0.14524 -0.28956 -0.43446 0.12673 147 2S -0.16669 0.17966 -0.25155 -0.38747 -0.13557 148 3PX 0.03426 -0.01972 0.03375 0.02859 -0.03149 149 3PY -0.05190 -0.05223 -0.00430 -0.07131 -0.01574 150 3PZ -0.33975 0.13553 -0.39185 -0.56340 0.09879 146 147 148 149 150 V V V V V Eigenvalues -- 4.45665 4.47975 4.59826 4.71184 4.86799 1 1 C 1S 0.10858 0.26680 -0.24802 0.14860 -0.27014 2 2S -0.22702 -1.23405 1.38461 -0.68266 1.04268 3 2PX 0.05329 -0.01977 -0.01818 -0.00153 -0.00441 4 2PY 0.02288 -0.01125 -0.03346 -0.00649 0.00324 5 2PZ 0.03265 0.05589 -0.01578 0.01465 -0.02400 6 3S -1.18412 -1.26289 1.69226 -1.38047 3.41674 7 3PX -0.46614 -0.04421 0.20329 0.13400 0.49051 8 3PY 0.36750 0.39310 -0.06103 0.42414 -0.73668 9 3PZ 0.13699 -0.01727 -0.17260 0.13282 -0.37096 10 4XX 0.31280 0.88796 -1.05361 0.54011 -1.03673 11 4YY 0.26995 1.03837 -0.99295 0.64952 -1.03311 12 4ZZ 0.35988 1.08375 -1.08568 0.57220 -0.97991 13 4XY -0.09223 -0.07760 0.03849 0.04882 0.03206 14 4XZ -0.02599 0.08998 0.01696 0.07338 0.01958 15 4YZ -0.04109 -0.03659 0.02133 0.03529 0.01811 16 2 C 1S 0.32068 0.00447 0.00053 -0.32269 0.13312 17 2S -1.86012 -0.02499 -0.00200 1.41630 -0.63389 18 2PX -0.05337 -0.00033 -0.00015 0.01393 -0.04166 19 2PY 0.00079 -0.06520 0.04682 0.00010 -0.00010 20 2PZ -0.00007 0.02256 0.03128 -0.00012 -0.00019 21 3S -0.74990 -0.01143 -0.00527 2.96024 -2.54200 22 3PX 0.14501 0.00005 -0.00122 0.70275 -0.63445 23 3PY -0.00487 0.34596 -0.11591 0.00127 -0.00156 24 3PZ -0.00067 -0.03052 -0.08663 -0.00119 0.00190 25 4XX 1.34630 0.01884 0.00108 -1.21677 0.54701 26 4YY 1.16851 0.01586 0.00273 -1.24489 0.60778 27 4ZZ 1.45970 0.02008 0.00194 -1.29034 0.47810 28 4XY 0.00218 -0.08701 0.14472 0.00020 -0.00021 29 4XZ 0.00158 -0.07158 0.00993 0.00017 0.00008 30 4YZ -0.08892 -0.00119 0.00008 0.01522 0.05072 31 3 C 1S 0.11692 -0.26402 0.24783 0.15036 -0.26918 32 2S -0.26573 1.23149 -1.38368 -0.68888 1.04028 33 2PX 0.05238 0.02083 0.01845 -0.00107 -0.00397 34 2PY -0.02218 -0.01166 -0.03333 0.00677 -0.00304 35 2PZ -0.03451 0.05507 -0.01582 -0.01492 0.02397 36 3S -1.22369 1.22447 -1.68896 -1.39372 3.40652 37 3PX -0.46449 0.02708 -0.20346 0.13315 0.47989 38 3PY -0.38236 0.38287 -0.06006 -0.42924 0.73730 39 3PZ -0.13910 -0.02014 -0.17260 -0.13318 0.37375 40 4XX 0.33888 -0.88096 1.05235 0.54670 -1.03328 41 4YY 0.30358 -1.03364 0.99244 0.65568 -1.03015 42 4ZZ 0.39405 -1.07469 1.08483 0.57862 -0.97651 43 4XY 0.09443 -0.07508 0.03934 -0.04926 -0.03252 44 4XZ 0.02330 0.09127 0.01721 -0.07416 -0.01966 45 4YZ -0.04223 0.03565 -0.02093 0.03475 0.01759 46 4 C 1S -0.10855 -0.26724 -0.24820 0.14958 0.26975 47 2S 0.22574 1.23572 1.38599 -0.68505 -1.04126 48 2PX 0.05298 -0.01919 0.01818 0.00100 -0.00425 49 2PY 0.02261 -0.01128 0.03325 0.00666 0.00336 50 2PZ -0.03270 -0.05608 -0.01591 0.01480 0.02416 51 3S 1.18521 1.26479 1.69154 -1.38710 -3.40990 52 3PX -0.46539 -0.04474 -0.20320 -0.13205 0.48560 53 3PY 0.36913 0.39535 0.05976 -0.42766 -0.73838 54 3PZ -0.13950 0.01433 -0.17293 0.13410 0.37176 55 4XX -0.31183 -0.88986 -1.05390 0.54306 1.03499 56 4YY -0.26991 -1.04036 -0.99410 0.65287 1.03162 57 4ZZ -0.35961 -1.08462 -1.08660 0.57539 0.97860 58 4XY 0.09205 0.07880 0.03908 0.04830 -0.03280 59 4XZ -0.02592 0.09059 -0.01705 -0.07408 0.01936 60 4YZ -0.04157 -0.03673 -0.02097 -0.03516 0.01773 61 5 C 1S -0.32094 -0.00574 0.00047 -0.32245 -0.13317 62 2S 1.86126 0.03538 -0.00372 1.41476 0.63431 63 2PX -0.05352 -0.00098 0.00032 -0.01418 -0.04182 64 2PY 0.00115 -0.06512 -0.04666 0.00014 -0.00014 65 2PZ 0.00087 -0.02263 0.03125 0.00043 -0.00032 66 3S 0.75176 0.00912 -0.00137 2.95958 2.54143 67 3PX 0.14437 0.00448 -0.00134 -0.70270 -0.63377 68 3PY -0.00514 0.34599 0.11620 -0.00205 -0.00089 69 3PZ -0.00350 0.03137 -0.08695 -0.00002 0.00670 70 4XX -1.34718 -0.02563 0.00204 -1.21546 -0.54727 71 4YY -1.16948 -0.02114 0.00234 -1.24386 -0.60778 72 4ZZ -1.46089 -0.02665 0.00267 -1.28923 -0.47824 73 4XY -0.00178 0.08693 0.14466 0.00038 -0.00009 74 4XZ 0.00076 -0.07164 -0.00982 0.00018 -0.00018 75 4YZ -0.08877 -0.00253 -0.00019 -0.01512 0.05045 76 6 C 1S -0.11677 0.26361 0.24756 0.14969 0.26949 77 2S 0.26562 -1.23025 -1.38224 -0.68652 -1.04014 78 2PX 0.05257 0.02147 -0.01848 0.00135 -0.00436 79 2PY -0.02234 -0.01131 0.03368 -0.00633 -0.00284 80 2PZ 0.03439 -0.05476 -0.01559 -0.01481 -0.02375 81 3S 1.22127 -1.22283 -1.68937 -1.39140 -3.41252 82 3PX -0.46524 0.02705 0.20279 -0.13286 0.48563 83 3PY -0.38104 0.37823 0.06129 0.42645 0.73733 84 3PZ 0.13616 0.02247 -0.17282 -0.13254 -0.37229 85 4XX -0.33931 0.87891 1.05174 0.54447 1.03439 86 4YY -0.30251 1.03203 0.99109 0.65281 1.03040 87 4ZZ -0.39375 1.07421 1.08385 0.57602 0.97752 88 4XY -0.09468 0.07391 0.03910 -0.04938 0.03159 89 4XZ 0.02325 0.09098 -0.01691 0.07350 -0.01980 90 4YZ -0.04197 0.03568 0.02117 -0.03468 0.01811 91 7 H 1S -0.05919 0.15606 -0.07854 -0.04001 0.06096 92 2S -0.07723 -0.00744 0.18741 0.05339 -0.08755 93 3PX -0.04439 0.09477 -0.08054 -0.04270 0.08278 94 3PY -0.04456 0.16100 -0.12518 -0.07311 0.12883 95 3PZ 0.04674 -0.06236 0.04016 0.03796 -0.07748 96 8 H 1S -0.20551 0.00037 -0.01040 0.06060 0.04563 97 2S 0.22526 0.06285 0.05968 -0.18547 0.09240 98 3PX -0.12876 0.00542 0.01194 0.07306 -0.03165 99 3PY -0.06559 0.00734 -0.03174 0.05181 -0.00632 100 3PZ 0.19313 0.02744 0.00242 -0.17557 0.05335 101 9 H 1S -0.20563 -0.00568 0.01034 0.06034 0.04583 102 2S 0.22585 -0.05718 -0.05917 -0.18574 0.09383 103 3PX -0.12965 -0.00884 -0.01179 0.07353 -0.03146 104 3PY 0.06450 0.00902 -0.03146 -0.05148 0.00595 105 3PZ -0.19367 0.02207 0.00193 0.17515 -0.05356 106 10 H 1S -0.03378 -0.10487 -0.09908 -0.00726 0.06438 107 2S -0.10072 0.26870 0.16021 0.05417 0.21223 108 3PX 0.01940 -0.07562 -0.01756 -0.05483 -0.04276 109 3PY 0.06799 -0.05803 -0.01404 0.00199 -0.04862 110 3PZ 0.05021 -0.15290 -0.17843 -0.09413 -0.12296 111 11 H 1S 0.03743 -0.10301 0.09897 -0.00749 -0.06484 112 2S 0.09253 0.27169 -0.16061 0.05292 -0.21369 113 3PX 0.01725 0.07630 -0.01790 0.05470 -0.04328 114 3PY -0.06627 -0.06045 0.01457 0.00247 0.04860 115 3PZ 0.04511 0.15391 -0.17861 0.09368 -0.12311 116 12 H 1S -0.03736 0.10315 0.09923 -0.00712 0.06504 117 2S -0.09213 -0.27080 -0.16156 0.05316 0.21407 118 3PX 0.01701 0.07687 0.01865 -0.05482 -0.04358 119 3PY -0.06617 -0.06122 -0.01542 -0.00152 0.04901 120 3PZ -0.04521 -0.15395 -0.17848 0.09418 0.12269 121 13 H 1S 0.05447 0.15755 0.07878 -0.03971 -0.06172 122 2S 0.07798 -0.00473 -0.18773 0.05368 0.08613 123 3PX -0.04160 -0.09668 -0.08122 0.04278 0.08358 124 3PY 0.03949 0.16164 0.12509 -0.07254 -0.12889 125 3PZ 0.04484 0.06372 0.04018 -0.03785 -0.07745 126 14 H 1S 0.20542 0.00727 0.00990 0.06013 -0.04529 127 2S -0.22809 0.05599 -0.05896 -0.18665 -0.09140 128 3PX -0.12814 -0.00991 0.01223 -0.07248 -0.03172 129 3PY 0.06470 0.00941 0.03161 0.05153 0.00619 130 3PZ 0.19449 -0.02115 0.00185 0.17572 0.05339 131 15 H 1S 0.20608 0.00112 -0.01077 0.06057 -0.04603 132 2S -0.22339 -0.06460 0.06000 -0.18441 -0.09500 133 3PX -0.13038 0.00439 -0.01148 -0.07394 -0.03157 134 3PY -0.06535 0.00693 0.03153 -0.05155 -0.00613 135 3PZ -0.19269 -0.02841 0.00258 -0.17470 -0.05356 136 16 H 1S 0.05911 -0.15520 -0.07848 -0.03899 -0.06024 137 2S 0.07734 0.00929 0.18790 0.05444 0.08763 138 3PX -0.04428 0.09417 0.08068 0.04202 0.08245 139 3PY -0.04437 0.16015 0.12465 0.07242 0.12822 140 3PZ -0.04710 0.06317 0.04102 0.03833 0.07852 141 17 H 1S -0.05444 -0.15668 0.07866 -0.03864 0.06117 142 2S -0.07790 0.00562 -0.18770 0.05474 -0.08666 143 3PX -0.04158 -0.09607 0.08133 -0.04209 0.08348 144 3PY 0.03945 0.16077 -0.12462 0.07180 -0.12869 145 3PZ -0.04498 -0.06416 0.04074 -0.03787 0.07811 146 18 H 1S 0.03388 0.10462 -0.09907 -0.00714 -0.06462 147 2S 0.10011 -0.26782 0.16159 0.05385 -0.21219 148 3PX 0.01912 -0.07607 0.01842 0.05490 -0.04317 149 3PY 0.06795 -0.05919 0.01524 -0.00133 -0.04887 150 3PZ -0.05026 0.15284 -0.17813 -0.09475 0.12250 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05178 2 2S -0.05509 0.30956 3 2PX -0.00045 0.00164 0.39088 4 2PY 0.00140 -0.00541 -0.00122 0.39056 5 2PZ 0.00132 -0.00630 -0.00022 -0.00179 0.38850 6 3S -0.18740 0.28097 0.00858 -0.01863 -0.00792 7 3PX -0.00295 0.00116 0.16551 -0.00083 0.00555 8 3PY 0.00641 -0.00342 -0.00006 0.16626 -0.00221 9 3PZ 0.00353 -0.00335 -0.00176 0.00247 0.16928 10 4XX -0.01419 -0.00721 0.00704 0.00016 -0.00925 11 4YY -0.01402 -0.00700 -0.01457 0.00222 -0.00722 12 4ZZ -0.01359 -0.00784 0.00669 -0.00060 0.01836 13 4XY -0.00025 -0.00007 -0.00006 -0.01630 0.00012 14 4XZ 0.00026 -0.00013 -0.01028 -0.00007 0.00817 15 4YZ -0.00036 0.00028 0.00015 -0.00793 -0.00096 16 2 C 1S 0.01110 -0.02037 0.03444 0.05374 0.01706 17 2S -0.02087 0.03271 -0.07256 -0.10836 -0.03566 18 2PX -0.03915 0.08038 -0.09228 -0.14971 -0.04309 19 2PY -0.05139 0.10452 -0.14363 -0.20087 -0.06579 20 2PZ -0.01456 0.03152 -0.04548 -0.05814 -0.01379 21 3S 0.00893 0.00779 -0.06073 -0.12467 -0.03290 22 3PX -0.00808 0.02707 -0.04249 -0.07023 -0.01098 23 3PY -0.00833 0.02545 -0.07167 -0.08022 -0.02907 24 3PZ -0.00263 0.00778 -0.02467 -0.02449 -0.00951 25 4XX -0.00030 0.00001 0.00883 -0.00092 -0.00089 26 4YY -0.00369 0.00602 -0.00875 0.00452 -0.00332 27 4ZZ 0.00207 -0.00472 0.00532 0.00558 0.00721 28 4XY -0.00469 0.00892 -0.00107 -0.00974 -0.00491 29 4XZ -0.00139 0.00242 -0.00083 -0.00490 0.00649 30 4YZ -0.00216 0.00393 -0.00467 -0.00376 0.00622 31 3 C 1S -0.00242 0.00556 0.00115 -0.01149 -0.00245 32 2S 0.00556 -0.01015 0.00040 0.02653 0.01022 33 2PX 0.00107 0.00057 0.00787 -0.00826 -0.00462 34 2PY 0.01150 -0.02652 0.00803 0.04768 0.01393 35 2PZ 0.00242 -0.01014 0.00458 0.01391 0.00223 36 3S 0.00359 -0.01846 -0.03125 0.06292 -0.00414 37 3PX -0.00085 0.00052 0.00922 -0.01711 -0.01506 38 3PY 0.00686 -0.01939 0.00123 0.04199 0.00245 39 3PZ 0.00093 -0.00622 0.00088 0.02111 -0.00721 40 4XX 0.00107 -0.00218 0.00234 0.00539 0.00240 41 4YY -0.00166 0.00345 -0.00361 -0.00889 -0.00216 42 4ZZ -0.00017 0.00051 0.00023 0.00016 0.00012 43 4XY -0.00061 0.00143 -0.00160 -0.00291 -0.00113 44 4XZ 0.00015 -0.00046 0.00044 0.00038 0.00058 45 4YZ -0.00018 0.00026 -0.00114 -0.00180 -0.00065 46 4 C 1S -0.00396 0.00632 0.00419 -0.00734 -0.00270 47 2S 0.00632 -0.01638 -0.00937 0.01947 0.00483 48 2PX -0.00414 0.00924 -0.02587 -0.02621 0.00170 49 2PY 0.00736 -0.01953 -0.02633 0.00778 0.00783 50 2PZ -0.00270 0.00487 -0.00164 -0.00788 -0.02166 51 3S 0.01731 -0.02170 -0.02255 0.02112 0.02173 52 3PX -0.00195 0.00079 -0.02717 -0.00336 -0.00576 53 3PY 0.00571 -0.00577 -0.01483 -0.00995 0.00655 54 3PZ -0.00168 0.00264 -0.00678 -0.00608 -0.01674 55 4XX -0.00040 0.00030 0.00095 0.00035 0.00053 56 4YY -0.00066 0.00049 -0.00129 -0.00142 0.00046 57 4ZZ -0.00035 0.00016 0.00057 0.00088 -0.00082 58 4XY 0.00034 -0.00058 -0.00146 0.00023 -0.00062 59 4XZ 0.00037 -0.00066 -0.00011 0.00092 0.00027 60 4YZ -0.00037 0.00069 0.00046 -0.00114 0.00057 61 5 C 1S -0.00257 0.00472 0.01065 -0.00570 0.00065 62 2S 0.00503 -0.01139 -0.02784 0.01086 -0.00048 63 2PX -0.00876 0.02566 0.03854 -0.01057 -0.01321 64 2PY 0.00608 -0.01404 -0.02640 0.01569 0.00334 65 2PZ 0.00342 -0.00695 -0.00658 -0.00405 -0.00305 66 3S 0.00428 -0.01499 -0.04499 0.04845 -0.01702 67 3PX -0.00472 0.01515 0.02295 -0.01747 -0.01449 68 3PY 0.00667 -0.01098 -0.03176 0.02376 -0.00203 69 3PZ 0.00147 -0.00236 0.00438 -0.01449 0.00140 70 4XX -0.00111 0.00195 0.00648 -0.00078 -0.00298 71 4YY 0.00038 -0.00123 -0.00328 -0.00024 0.00090 72 4ZZ -0.00043 0.00059 0.00012 0.00006 0.00095 73 4XY 0.00097 -0.00208 -0.00527 0.00115 0.00227 74 4XZ 0.00074 -0.00164 -0.00300 0.00111 0.00039 75 4YZ -0.00083 0.00191 0.00477 -0.00036 -0.00160 76 6 C 1S 0.01116 -0.02063 -0.05705 0.00229 0.03309 77 2S -0.02063 0.03247 0.11557 -0.00230 -0.06825 78 2PX 0.05705 -0.11559 -0.24383 -0.00192 0.14283 79 2PY 0.00264 -0.00301 0.00033 0.01268 0.00166 80 2PZ -0.03311 0.06831 0.14289 -0.00079 -0.07021 81 3S 0.00685 0.00765 0.11948 -0.02431 -0.07552 82 3PX 0.00830 -0.02897 -0.10339 -0.01541 0.07054 83 3PY 0.00174 -0.00460 -0.00271 0.01056 -0.00216 84 3PZ -0.00699 0.02065 0.06755 -0.00011 -0.03344 85 4XX -0.00473 0.00833 -0.00003 0.00035 -0.00926 86 4YY 0.00242 -0.00545 -0.00983 0.00025 0.00279 87 4ZZ 0.00044 -0.00176 -0.00015 0.00012 0.01207 88 4XY 0.00019 -0.00016 0.00019 -0.01093 -0.00006 89 4XZ 0.00459 -0.00861 -0.01051 0.00010 0.00002 90 4YZ 0.00001 -0.00009 0.00002 0.00364 0.00030 91 7 H 1S -0.00697 0.01414 -0.01587 -0.02916 -0.00687 92 2S -0.00878 0.01758 -0.02015 -0.05175 -0.01649 93 3PX -0.00022 0.00047 -0.00034 -0.00120 -0.00026 94 3PY 0.00025 -0.00042 0.00029 0.00110 0.00021 95 3PZ 0.00022 -0.00034 0.00052 0.00073 0.00027 96 8 H 1S 0.00846 -0.01950 0.02325 0.02392 -0.01347 97 2S 0.01142 -0.02252 0.05008 0.04980 -0.02469 98 3PX -0.00049 0.00086 -0.00235 -0.00265 -0.00026 99 3PY -0.00065 0.00135 -0.00289 -0.00386 0.00020 100 3PZ -0.00037 0.00087 -0.00093 -0.00118 0.00047 101 9 H 1S 0.00773 -0.02105 0.02540 0.01002 0.02268 102 2S 0.01057 -0.02450 0.04895 0.02070 0.05262 103 3PX -0.00051 0.00084 -0.00228 -0.00256 -0.00115 104 3PY -0.00073 0.00166 -0.00327 -0.00287 -0.00222 105 3PZ -0.00008 0.00008 -0.00061 -0.00115 -0.00079 106 10 H 1S 0.00811 -0.02123 -0.01494 -0.00059 0.03176 107 2S 0.01226 -0.02696 -0.02439 0.00328 0.07646 108 3PX 0.00075 -0.00169 -0.00395 -0.00003 0.00354 109 3PY 0.00004 0.00000 -0.00026 -0.00026 -0.00007 110 3PZ -0.00024 0.00042 0.00245 -0.00003 -0.00194 111 11 H 1S -0.05184 0.09966 0.04665 -0.00450 0.25785 112 2S -0.01065 0.02854 0.04455 -0.00440 0.24977 113 3PX 0.00105 -0.00156 0.00665 -0.00024 -0.00207 114 3PY -0.00023 -0.00012 -0.00031 0.00714 -0.00036 115 3PZ 0.00531 -0.00945 -0.00230 0.00003 -0.00665 116 12 H 1S 0.00063 -0.00250 0.00156 0.00469 -0.01146 117 2S -0.00188 0.00255 0.01179 0.00045 -0.00851 118 3PX 0.00007 0.00004 -0.00050 -0.00041 -0.00029 119 3PY -0.00016 -0.00020 -0.00023 -0.00009 0.00115 120 3PZ -0.00016 0.00045 0.00006 -0.00058 0.00034 121 13 H 1S -0.00237 0.00629 0.00170 -0.00513 0.00402 122 2S -0.00353 0.01050 0.00473 -0.01510 0.00325 123 3PX -0.00011 0.00008 -0.00016 -0.00027 0.00012 124 3PY 0.00012 -0.00008 -0.00011 -0.00008 0.00014 125 3PZ 0.00005 0.00005 -0.00007 -0.00004 -0.00032 126 14 H 1S -0.00722 0.01761 0.03130 -0.00357 -0.01124 127 2S -0.00954 0.02332 0.05711 -0.01394 -0.01198 128 3PX -0.00025 0.00032 0.00100 -0.00012 -0.00051 129 3PY 0.00022 -0.00044 -0.00107 0.00036 0.00064 130 3PZ -0.00013 0.00044 0.00079 -0.00005 -0.00058 131 15 H 1S 0.00160 -0.00072 0.00002 0.00341 -0.00458 132 2S 0.00063 -0.00046 0.01034 0.00527 0.00633 133 3PX -0.00018 0.00051 0.00112 -0.00022 -0.00057 134 3PY 0.00003 -0.00029 -0.00048 0.00016 0.00045 135 3PZ -0.00003 -0.00011 -0.00024 -0.00009 0.00038 136 16 H 1S 0.00825 -0.01851 -0.02845 -0.01713 0.00547 137 2S 0.01083 -0.02176 -0.06064 -0.03391 0.01089 138 3PX 0.00076 -0.00143 -0.00499 -0.00110 0.00192 139 3PY -0.00011 0.00035 -0.00008 0.00011 0.00019 140 3PZ -0.00054 0.00108 0.00280 0.00074 -0.00121 141 17 H 1S -0.05262 0.10220 -0.13349 0.21884 -0.05990 142 2S -0.01328 0.03302 -0.12994 0.21102 -0.05473 143 3PX -0.00277 0.00485 0.00330 0.00595 -0.00160 144 3PY 0.00456 -0.00810 0.00601 -0.00307 0.00243 145 3PZ -0.00134 0.00188 -0.00150 0.00241 0.00649 146 18 H 1S 0.00069 0.00318 -0.00137 0.00079 -0.00156 147 2S -0.00090 0.00504 0.00457 0.00012 -0.00692 148 3PX 0.00007 0.00001 0.00015 0.00007 0.00008 149 3PY 0.00027 -0.00059 0.00042 0.00133 0.00080 150 3PZ 0.00014 -0.00009 0.00003 0.00049 0.00008 6 7 8 9 10 6 3S 0.28040 7 3PX 0.00499 0.07532 8 3PY -0.01202 0.00149 0.07371 9 3PZ -0.00722 0.00090 0.00106 0.07543 10 4XX -0.00588 0.00260 -0.00015 -0.00402 0.00112 11 4YY -0.00602 -0.00592 0.00152 -0.00278 0.00004 12 4ZZ -0.00602 0.00288 -0.00042 0.00782 -0.00025 13 4XY -0.00058 0.00057 -0.00660 -0.00011 0.00014 14 4XZ 0.00020 -0.00352 0.00007 0.00333 -0.00037 15 4YZ 0.00068 0.00024 -0.00320 -0.00045 -0.00005 16 2 C 1S 0.00464 0.00488 0.01123 0.00433 -0.00054 17 2S 0.00686 -0.01706 -0.03166 -0.01191 -0.00004 18 2PX 0.08566 -0.04038 -0.05677 -0.01419 -0.00981 19 2PY 0.10795 -0.06166 -0.09634 -0.03650 0.00098 20 2PZ 0.02285 -0.03083 -0.02855 -0.00348 0.00120 21 3S -0.01811 -0.01171 -0.03603 -0.01047 0.00039 22 3PX 0.02876 -0.01811 -0.02580 -0.00298 -0.00451 23 3PY 0.02612 -0.02856 -0.03795 -0.01579 0.00085 24 3PZ 0.00339 -0.01444 -0.01189 -0.00287 0.00082 25 4XX -0.00014 0.00377 -0.00043 -0.00040 0.00013 26 4YY 0.00729 -0.00436 0.00146 -0.00157 -0.00040 27 4ZZ -0.00473 0.00202 0.00201 0.00305 0.00027 28 4XY 0.00926 -0.00106 -0.00477 -0.00240 0.00011 29 4XZ 0.00346 0.00054 -0.00247 0.00222 -0.00021 30 4YZ 0.00368 -0.00220 -0.00137 0.00300 -0.00046 31 3 C 1S 0.00359 -0.00080 -0.00687 -0.00094 0.00107 32 2S -0.01842 0.00037 0.01940 0.00624 -0.00217 33 2PX -0.03093 0.00903 -0.00146 -0.00109 0.00237 34 2PY -0.06313 0.01691 0.04221 0.02107 -0.00535 35 2PZ 0.00429 0.01503 0.00258 -0.00710 -0.00238 36 3S -0.02829 -0.01513 0.03287 0.00066 -0.00259 37 3PX -0.01488 0.00463 -0.00564 -0.00618 0.00128 38 3PY -0.03299 0.00548 0.02635 0.00800 -0.00206 39 3PZ -0.00062 0.00607 0.00806 -0.00660 -0.00105 40 4XX -0.00260 0.00127 0.00208 0.00107 0.00014 41 4YY 0.00524 -0.00153 -0.00414 -0.00127 -0.00019 42 4ZZ -0.00048 -0.00008 0.00013 0.00020 0.00019 43 4XY 0.00343 -0.00136 -0.00274 -0.00098 0.00011 44 4XZ -0.00056 0.00095 0.00004 -0.00009 -0.00002 45 4YZ -0.00069 -0.00022 -0.00042 0.00010 -0.00010 46 4 C 1S 0.01731 0.00199 -0.00568 -0.00166 -0.00040 47 2S -0.02170 -0.00086 0.00574 0.00262 0.00029 48 2PX 0.02238 -0.02716 -0.01483 0.00690 -0.00096 49 2PY -0.02115 -0.00349 -0.01005 0.00609 -0.00035 50 2PZ 0.02149 0.00586 -0.00647 -0.01664 0.00053 51 3S -0.02944 -0.00208 0.00718 0.01067 0.00006 52 3PX 0.00200 -0.01961 -0.00205 0.00166 -0.00080 53 3PY -0.00718 -0.00207 -0.00947 0.00413 -0.00061 54 3PZ 0.01059 -0.00159 -0.00410 -0.01024 -0.00005 55 4XX 0.00007 0.00079 0.00061 -0.00005 -0.00023 56 4YY 0.00076 -0.00199 -0.00090 0.00059 0.00008 57 4ZZ 0.00024 0.00083 0.00062 -0.00052 0.00013 58 4XY 0.00020 -0.00061 -0.00091 -0.00078 0.00014 59 4XZ -0.00225 -0.00029 0.00050 0.00020 0.00001 60 4YZ 0.00048 -0.00021 -0.00054 -0.00006 0.00000 61 5 C 1S 0.00696 0.00854 -0.00393 0.00057 -0.00110 62 2S -0.00965 -0.01814 0.00432 -0.00116 0.00183 63 2PX 0.02061 0.03012 0.01245 -0.01763 -0.00386 64 2PY -0.02450 -0.02397 0.01100 0.00148 0.00411 65 2PZ -0.03238 -0.01699 -0.01215 -0.00507 -0.00066 66 3S -0.00558 -0.02482 0.01674 -0.01035 0.00208 67 3PX 0.01129 0.01584 0.00086 -0.01087 -0.00161 68 3PY -0.01848 -0.01732 0.01290 -0.00047 0.00141 69 3PZ -0.01161 -0.00511 -0.01145 -0.00146 -0.00020 70 4XX 0.00171 0.00311 -0.00038 -0.00139 0.00004 71 4YY -0.00178 -0.00205 -0.00030 0.00109 0.00023 72 4ZZ 0.00067 0.00065 0.00046 -0.00009 -0.00031 73 4XY -0.00270 -0.00164 0.00024 0.00089 -0.00031 74 4XZ -0.00360 -0.00281 0.00022 0.00029 -0.00008 75 4YZ 0.00177 0.00265 0.00043 -0.00103 0.00003 76 6 C 1S 0.00684 -0.00829 0.00169 0.00699 -0.00473 77 2S 0.00763 0.02897 -0.00441 -0.02062 0.00833 78 2PX -0.11938 -0.10346 0.00196 0.06752 0.00003 79 2PY -0.02502 0.01469 0.01061 0.00050 0.00024 80 2PZ 0.07560 0.07060 0.00257 -0.03343 0.00926 81 3S -0.01368 0.02749 -0.01325 -0.02323 0.00863 82 3PX -0.02747 -0.04264 -0.00566 0.03223 -0.00070 83 3PY -0.01343 0.00534 0.00542 -0.00160 0.00064 84 3PZ 0.02328 0.03225 0.00178 -0.01579 0.00456 85 4XX 0.00863 0.00069 0.00069 -0.00456 -0.00004 86 4YY -0.00472 -0.00342 0.00012 0.00144 0.00011 87 4ZZ -0.00184 -0.00027 -0.00027 0.00497 -0.00071 88 4XY -0.00081 0.00058 -0.00464 0.00008 -0.00001 89 4XZ -0.00919 -0.00509 -0.00004 0.00014 0.00001 90 4YZ -0.00026 0.00064 0.00197 0.00021 -0.00003 91 7 H 1S 0.04554 -0.01441 -0.02420 -0.01193 0.00076 92 2S 0.05073 -0.01621 -0.03590 -0.01553 0.00113 93 3PX 0.00074 -0.00020 -0.00067 -0.00038 0.00005 94 3PY 0.00024 -0.00002 0.00044 -0.00003 -0.00004 95 3PZ -0.00040 0.00053 0.00038 0.00005 -0.00005 96 8 H 1S -0.03815 0.00866 0.01327 -0.00310 0.00501 97 2S -0.03691 0.01655 0.02211 -0.00831 0.00516 98 3PX 0.00030 -0.00093 -0.00085 0.00004 -0.00005 99 3PY 0.00094 -0.00121 -0.00171 0.00004 0.00004 100 3PZ 0.00170 -0.00074 -0.00080 0.00014 -0.00018 101 9 H 1S -0.02695 0.02351 0.00666 0.00612 0.00302 102 2S -0.02448 0.03158 0.00743 0.01764 0.00217 103 3PX 0.00054 -0.00056 -0.00078 -0.00048 -0.00007 104 3PY 0.00191 -0.00158 -0.00151 -0.00110 -0.00001 105 3PZ -0.00061 0.00016 -0.00031 -0.00041 0.00018 106 10 H 1S -0.03644 -0.02080 -0.00427 0.01792 -0.00362 107 2S -0.03883 -0.02014 -0.00201 0.03460 -0.00566 108 3PX -0.00190 -0.00179 -0.00001 0.00172 -0.00004 109 3PY -0.00039 0.00011 -0.00008 -0.00007 0.00000 110 3PZ -0.00053 0.00023 -0.00018 -0.00054 0.00010 111 11 H 1S 0.09226 0.02384 -0.00353 0.11136 -0.00814 112 2S 0.02442 0.02259 -0.00352 0.10712 -0.00709 113 3PX -0.00128 0.00284 -0.00008 -0.00098 0.00022 114 3PY -0.00035 -0.00013 0.00307 -0.00007 0.00000 115 3PZ -0.00881 -0.00111 0.00008 -0.00286 0.00032 116 12 H 1S 0.00461 0.00882 0.00052 -0.00960 0.00085 117 2S 0.00976 0.01281 0.00041 -0.00756 0.00118 118 3PX 0.00024 -0.00051 -0.00027 -0.00005 0.00000 119 3PY -0.00032 0.00002 -0.00034 0.00051 -0.00003 120 3PZ 0.00039 -0.00029 -0.00015 0.00030 -0.00003 121 13 H 1S 0.00599 -0.00950 0.00407 0.00459 -0.00036 122 2S 0.01139 -0.00912 0.00023 0.00467 -0.00072 123 3PX 0.00035 0.00003 -0.00024 0.00013 -0.00005 124 3PY -0.00005 -0.00025 0.00001 0.00017 -0.00002 125 3PZ 0.00031 -0.00001 0.00003 -0.00021 0.00000 126 14 H 1S 0.03241 0.02755 0.00940 -0.00884 -0.00054 127 2S 0.03787 0.04068 0.00411 -0.00949 -0.00021 128 3PX -0.00019 0.00035 -0.00014 -0.00035 -0.00002 129 3PY -0.00041 -0.00050 0.00032 0.00020 0.00002 130 3PZ 0.00049 0.00056 0.00028 -0.00046 -0.00002 131 15 H 1S -0.01883 -0.00693 0.00342 -0.00859 -0.00108 132 2S -0.02121 -0.00188 0.00454 -0.00259 -0.00199 133 3PX 0.00093 0.00096 0.00014 -0.00022 -0.00005 134 3PY -0.00032 -0.00027 0.00016 0.00029 0.00009 135 3PZ 0.00011 -0.00007 -0.00034 0.00040 -0.00001 136 16 H 1S -0.03848 -0.00929 -0.00469 0.00742 0.00441 137 2S -0.03475 -0.01836 -0.01142 0.00837 0.00218 138 3PX -0.00083 -0.00210 -0.00046 0.00072 -0.00017 139 3PY 0.00132 0.00035 0.00000 -0.00021 -0.00027 140 3PZ 0.00153 0.00142 0.00037 -0.00066 0.00011 141 17 H 1S 0.08610 -0.05804 0.09302 -0.02319 -0.00332 142 2S 0.02119 -0.05706 0.09000 -0.01988 -0.00198 143 3PX 0.00427 0.00140 0.00258 -0.00064 -0.00004 144 3PY -0.00737 0.00255 -0.00123 0.00105 0.00020 145 3PZ 0.00163 -0.00058 0.00099 0.00288 -0.00022 146 18 H 1S -0.01334 -0.00806 0.00577 0.00512 0.00125 147 2S -0.00885 -0.00414 0.00420 0.00167 0.00187 148 3PX -0.00047 0.00021 0.00005 0.00005 0.00003 149 3PY -0.00127 0.00040 0.00097 0.00061 -0.00012 150 3PZ -0.00076 -0.00018 0.00053 0.00024 -0.00001 11 12 13 14 15 11 4YY 0.00133 12 4ZZ -0.00050 0.00169 13 4XY -0.00011 0.00002 0.00117 14 4XZ 0.00020 0.00017 0.00000 0.00073 15 4YZ -0.00004 0.00005 0.00020 0.00012 0.00036 16 2 C 1S -0.00343 0.00208 -0.00491 -0.00128 -0.00218 17 2S 0.00590 -0.00488 0.00914 0.00247 0.00408 18 2PX 0.00857 -0.00567 0.00147 0.00118 0.00471 19 2PY -0.00404 -0.00556 0.00957 0.00448 0.00400 20 2PZ 0.00405 -0.00730 0.00439 -0.00656 -0.00624 21 3S 0.00602 -0.00445 0.01054 0.00241 0.00412 22 3PX 0.00374 -0.00174 0.00132 0.00068 0.00201 23 3PY -0.00074 -0.00256 0.00427 0.00246 0.00155 24 3PZ 0.00217 -0.00350 0.00223 -0.00273 -0.00286 25 4XX -0.00035 0.00013 -0.00007 -0.00027 0.00001 26 4YY 0.00039 -0.00044 -0.00045 0.00013 -0.00008 27 4ZZ -0.00052 0.00060 -0.00012 -0.00002 -0.00024 28 4XY -0.00032 -0.00045 0.00046 -0.00020 0.00003 29 4XZ -0.00050 0.00050 0.00017 0.00057 0.00040 30 4YZ 0.00012 0.00012 0.00005 0.00023 0.00009 31 3 C 1S -0.00165 -0.00018 0.00063 -0.00016 -0.00018 32 2S 0.00343 0.00053 -0.00147 0.00046 0.00027 33 2PX -0.00364 0.00022 0.00165 -0.00045 -0.00114 34 2PY 0.00883 -0.00012 -0.00300 0.00037 0.00179 35 2PZ 0.00214 -0.00012 -0.00115 0.00058 0.00065 36 3S 0.00519 -0.00043 -0.00348 0.00058 -0.00069 37 3PX -0.00155 -0.00010 0.00139 -0.00095 -0.00023 38 3PY 0.00410 -0.00011 -0.00277 0.00004 0.00041 39 3PZ 0.00127 -0.00020 -0.00099 -0.00008 -0.00011 40 4XX -0.00019 0.00019 -0.00011 0.00002 -0.00010 41 4YY 0.00008 -0.00017 0.00029 0.00015 0.00033 42 4ZZ -0.00017 -0.00003 0.00009 -0.00014 -0.00023 43 4XY -0.00029 -0.00009 0.00001 -0.00006 -0.00011 44 4XZ -0.00016 0.00014 -0.00006 0.00017 0.00010 45 4YZ 0.00033 -0.00023 0.00011 -0.00010 -0.00004 46 4 C 1S -0.00065 -0.00036 0.00034 -0.00037 0.00037 47 2S 0.00048 0.00017 -0.00058 0.00067 -0.00068 48 2PX 0.00130 -0.00056 0.00146 -0.00011 0.00045 49 2PY 0.00142 -0.00088 -0.00023 0.00092 -0.00114 50 2PZ 0.00045 -0.00082 -0.00062 -0.00026 -0.00058 51 3S 0.00073 0.00028 0.00019 0.00226 -0.00046 52 3PX 0.00199 -0.00081 0.00060 -0.00029 -0.00022 53 3PY 0.00090 -0.00061 0.00090 0.00051 -0.00053 54 3PZ 0.00059 -0.00052 -0.00079 -0.00021 0.00004 55 4XX 0.00008 0.00013 0.00014 -0.00001 0.00000 56 4YY 0.00004 -0.00010 -0.00019 0.00001 0.00014 57 4ZZ -0.00010 0.00002 0.00002 -0.00005 -0.00010 58 4XY -0.00019 0.00002 0.00009 0.00005 -0.00012 59 4XZ -0.00001 0.00005 -0.00005 0.00001 -0.00001 60 4YZ -0.00014 0.00010 0.00012 -0.00001 -0.00002 61 5 C 1S -0.00074 0.00059 0.00153 -0.00036 -0.00017 62 2S 0.00158 -0.00172 -0.00320 0.00094 0.00031 63 2PX -0.00137 0.00352 0.00605 -0.00069 -0.00115 64 2PY 0.00139 -0.00246 -0.00620 0.00072 0.00160 65 2PZ -0.00006 0.00094 0.00059 0.00016 -0.00069 66 3S 0.00207 -0.00268 -0.00510 0.00138 -0.00046 67 3PX -0.00039 0.00095 0.00313 -0.00065 -0.00011 68 3PY 0.00198 -0.00185 -0.00326 0.00093 0.00020 69 3PZ -0.00073 0.00094 0.00079 -0.00010 0.00001 70 4XX -0.00024 -0.00001 -0.00002 -0.00023 0.00004 71 4YY 0.00016 -0.00022 0.00012 0.00007 0.00000 72 4ZZ -0.00008 0.00034 0.00019 -0.00002 -0.00007 73 4XY 0.00021 0.00015 0.00018 0.00025 -0.00011 74 4XZ 0.00008 0.00018 -0.00021 -0.00005 0.00003 75 4YZ -0.00013 -0.00010 0.00017 -0.00003 0.00000 76 6 C 1S 0.00241 0.00044 -0.00024 0.00459 0.00002 77 2S -0.00545 -0.00176 0.00026 -0.00861 0.00004 78 2PX 0.00983 0.00015 0.00006 0.01050 0.00012 79 2PY 0.00041 0.00013 0.01093 0.00020 -0.00364 80 2PZ -0.00279 -0.01207 0.00004 -0.00001 0.00032 81 3S -0.00472 -0.00184 0.00091 -0.00919 0.00021 82 3PX 0.00343 0.00028 0.00053 0.00509 0.00068 83 3PY 0.00019 -0.00027 0.00465 0.00001 -0.00197 84 3PZ -0.00144 -0.00497 0.00013 -0.00014 0.00022 85 4XX 0.00011 -0.00071 0.00000 0.00001 0.00003 86 4YY 0.00058 -0.00035 0.00004 0.00053 -0.00002 87 4ZZ -0.00035 0.00117 -0.00001 0.00009 -0.00004 88 4XY -0.00004 0.00001 0.00089 0.00001 0.00011 89 4XZ 0.00053 0.00009 -0.00001 0.00020 0.00000 90 4YZ 0.00003 0.00004 0.00011 0.00000 -0.00013 91 7 H 1S -0.00206 -0.00018 0.00086 0.00048 0.00009 92 2S -0.00257 -0.00070 0.00152 0.00048 0.00070 93 3PX -0.00011 0.00001 0.00006 0.00003 0.00001 94 3PY 0.00008 0.00001 -0.00007 0.00000 -0.00001 95 3PZ 0.00004 0.00002 -0.00004 0.00000 0.00001 96 8 H 1S 0.00137 -0.00309 0.00327 -0.00461 -0.00430 97 2S -0.00002 -0.00243 0.00080 -0.00583 -0.00500 98 3PX 0.00025 -0.00019 0.00020 -0.00006 -0.00003 99 3PY -0.00005 -0.00006 0.00025 0.00007 0.00003 100 3PZ -0.00003 0.00004 -0.00014 0.00003 0.00002 101 9 H 1S -0.00502 0.00478 0.00231 0.00467 0.00359 102 2S -0.00712 0.00715 0.00085 0.00415 0.00272 103 3PX 0.00008 -0.00002 0.00014 0.00019 0.00022 104 3PY 0.00002 -0.00018 0.00009 0.00001 0.00001 105 3PZ -0.00005 -0.00005 0.00024 0.00007 0.00006 106 10 H 1S -0.00221 0.00896 0.00005 -0.00393 -0.00023 107 2S -0.00246 0.01101 -0.00014 -0.00139 -0.00017 108 3PX 0.00012 0.00009 0.00001 0.00013 -0.00002 109 3PY 0.00002 -0.00002 0.00021 0.00002 -0.00005 110 3PZ -0.00017 0.00015 0.00001 -0.00033 0.00000 111 11 H 1S -0.00923 0.01190 0.00003 0.00436 -0.00005 112 2S -0.00837 0.01443 0.00021 0.00435 0.00031 113 3PX -0.00019 0.00004 0.00001 -0.00018 0.00003 114 3PY 0.00006 -0.00002 -0.00032 0.00003 -0.00011 115 3PZ 0.00040 -0.00014 0.00001 -0.00009 0.00001 116 12 H 1S 0.00000 -0.00039 -0.00052 -0.00003 -0.00084 117 2S -0.00069 -0.00024 0.00014 -0.00059 -0.00110 118 3PX 0.00002 -0.00001 0.00000 0.00001 0.00001 119 3PY -0.00003 0.00006 0.00002 0.00003 -0.00003 120 3PZ -0.00002 0.00002 0.00003 -0.00001 0.00004 121 13 H 1S 0.00044 0.00024 -0.00021 -0.00020 0.00096 122 2S 0.00092 -0.00022 -0.00066 -0.00038 0.00143 123 3PX 0.00004 -0.00001 0.00003 0.00000 0.00000 124 3PY 0.00002 0.00001 0.00003 0.00000 0.00000 125 3PZ 0.00004 -0.00002 -0.00003 0.00000 0.00000 126 14 H 1S -0.00084 0.00018 0.00204 -0.00047 -0.00025 127 2S -0.00213 0.00045 0.00310 -0.00103 -0.00031 128 3PX -0.00004 0.00003 0.00006 -0.00003 -0.00002 129 3PY 0.00003 0.00002 -0.00011 0.00004 0.00002 130 3PZ -0.00001 0.00001 0.00007 -0.00001 -0.00002 131 15 H 1S -0.00007 0.00170 0.00021 -0.00008 -0.00041 132 2S -0.00090 0.00330 0.00042 -0.00056 -0.00044 133 3PX -0.00004 0.00003 0.00010 -0.00005 -0.00001 134 3PY 0.00003 -0.00007 -0.00009 0.00004 0.00004 135 3PZ -0.00001 0.00000 0.00001 0.00000 0.00000 136 16 H 1S 0.00166 -0.00294 0.00712 0.00068 -0.00142 137 2S 0.00326 -0.00309 0.00728 0.00259 -0.00082 138 3PX 0.00019 0.00003 -0.00013 0.00022 0.00007 139 3PY 0.00000 0.00012 -0.00010 0.00007 0.00002 140 3PZ -0.00005 -0.00018 -0.00010 0.00001 0.00001 141 17 H 1S 0.00591 -0.00830 -0.01012 0.00213 -0.00412 142 2S 0.00768 -0.00711 -0.01043 0.00203 -0.00389 143 3PX -0.00012 -0.00013 -0.00023 -0.00015 -0.00013 144 3PY -0.00010 0.00039 0.00013 -0.00012 0.00005 145 3PZ -0.00008 0.00023 -0.00013 0.00017 -0.00005 146 18 H 1S -0.00030 -0.00013 0.00051 -0.00087 -0.00105 147 2S -0.00085 -0.00046 0.00085 -0.00172 -0.00175 148 3PX -0.00005 0.00000 0.00003 -0.00003 -0.00004 149 3PY 0.00011 0.00008 -0.00009 0.00002 0.00004 150 3PZ 0.00005 0.00001 -0.00001 -0.00001 -0.00001 16 17 18 19 20 16 2 C 1S 2.05158 17 2S -0.05577 0.31056 18 2PX -0.00213 0.00867 0.38923 19 2PY -0.00001 0.00004 0.00000 0.38923 20 2PZ -0.00001 0.00002 0.00002 -0.00232 0.39075 21 3S -0.18319 0.28013 0.02806 0.00009 0.00002 22 3PX -0.00560 0.00423 0.16951 0.00000 0.00007 23 3PY -0.00003 0.00004 0.00002 0.16284 -0.00848 24 3PZ -0.00002 0.00003 0.00002 0.00145 0.17012 25 4XX -0.01431 -0.00700 -0.00026 -0.00006 -0.00008 26 4YY -0.01438 -0.00709 0.01235 0.00012 0.00004 27 4ZZ -0.01352 -0.00780 -0.01433 -0.00006 0.00004 28 4XY 0.00000 0.00000 -0.00007 0.01396 0.00957 29 4XZ 0.00000 0.00000 -0.00009 0.01021 -0.01708 30 4YZ -0.00033 0.00022 0.00999 0.00006 -0.00008 31 3 C 1S 0.01110 -0.02087 -0.03946 0.05114 0.01463 32 2S -0.02036 0.03269 0.08100 -0.10401 -0.03166 33 2PX 0.03477 -0.07325 -0.09411 0.14430 0.04602 34 2PY -0.05350 0.10783 0.15030 -0.19895 -0.05812 35 2PZ -0.01708 0.03567 0.04355 -0.06556 -0.01382 36 3S 0.00462 0.00687 0.08627 -0.10745 -0.02310 37 3PX 0.00496 -0.01729 -0.04119 0.06208 0.03104 38 3PY -0.01120 0.03157 0.05721 -0.09552 -0.02845 39 3PZ -0.00432 0.01189 0.01438 -0.03637 -0.00338 40 4XX -0.00059 0.00005 -0.00979 -0.00113 -0.00125 41 4YY -0.00338 0.00580 0.00852 0.00420 -0.00400 42 4ZZ 0.00207 -0.00488 -0.00571 0.00550 0.00731 43 4XY 0.00492 -0.00918 -0.00165 0.00952 0.00443 44 4XZ 0.00130 -0.00250 -0.00124 0.00451 -0.00661 45 4YZ -0.00218 0.00407 0.00474 -0.00394 0.00618 46 4 C 1S -0.00258 0.00505 0.00875 -0.00609 0.00345 47 2S 0.00473 -0.01145 -0.02562 0.01405 -0.00698 48 2PX -0.01066 0.02791 0.03847 -0.02639 0.00663 49 2PY 0.00568 -0.01082 -0.01050 0.01560 0.00408 50 2PZ 0.00066 -0.00053 0.01332 -0.00335 -0.00315 51 3S 0.00705 -0.00979 -0.02079 0.02461 -0.03278 52 3PX -0.00855 0.01814 0.03001 -0.02396 0.01698 53 3PY 0.00394 -0.00431 0.01244 0.01089 0.01194 54 3PZ 0.00057 -0.00120 0.01761 -0.00155 -0.00507 55 4XX -0.00111 0.00185 0.00389 -0.00413 -0.00066 56 4YY -0.00075 0.00159 0.00138 -0.00141 -0.00006 57 4ZZ 0.00060 -0.00174 -0.00355 0.00250 0.00095 58 4XY 0.00152 -0.00319 -0.00604 0.00617 0.00059 59 4XZ 0.00036 -0.00093 -0.00067 0.00070 -0.00018 60 4YZ 0.00018 -0.00033 -0.00117 0.00163 0.00069 61 5 C 1S -0.00139 0.00306 0.00603 0.00007 0.00000 62 2S 0.00306 -0.00315 -0.00867 -0.00013 -0.00002 63 2PX -0.00603 0.00865 0.02349 0.00019 -0.00002 64 2PY 0.00005 -0.00012 -0.00005 -0.01436 -0.00286 65 2PZ 0.00002 -0.00001 -0.00009 0.00285 0.00421 66 3S 0.00346 -0.01300 -0.04140 -0.00042 0.00011 67 3PX -0.00292 0.00886 0.02889 0.00013 -0.00011 68 3PY 0.00005 -0.00009 -0.00012 -0.00879 0.00474 69 3PZ 0.00001 0.00000 -0.00007 0.00753 -0.00161 70 4XX 0.00019 -0.00065 -0.00105 -0.00001 0.00000 71 4YY -0.00031 0.00137 0.00149 0.00001 0.00000 72 4ZZ 0.00017 -0.00010 0.00016 0.00001 0.00000 73 4XY 0.00000 0.00000 -0.00001 0.00180 -0.00026 74 4XZ 0.00000 0.00000 0.00000 -0.00101 0.00034 75 4YZ -0.00011 0.00009 -0.00023 0.00001 0.00000 76 6 C 1S -0.00257 0.00504 0.00874 0.00612 -0.00342 77 2S 0.00473 -0.01141 -0.02559 -0.01417 0.00693 78 2PX -0.01062 0.02781 0.03834 0.02654 -0.00655 79 2PY -0.00576 0.01102 0.01072 0.01585 0.00404 80 2PZ -0.00067 0.00053 -0.01318 -0.00333 -0.00310 81 3S 0.00699 -0.00969 -0.02063 -0.02462 0.03255 82 3PX -0.00853 0.01812 0.03011 0.02411 -0.01701 83 3PY -0.00399 0.00442 -0.01225 0.01101 0.01206 84 3PZ -0.00059 0.00117 -0.01765 -0.00148 -0.00506 85 4XX -0.00109 0.00181 0.00379 0.00408 0.00066 86 4YY -0.00076 0.00162 0.00143 0.00146 0.00006 87 4ZZ 0.00059 -0.00172 -0.00351 -0.00248 -0.00095 88 4XY -0.00153 0.00320 0.00603 0.00624 0.00060 89 4XZ -0.00037 0.00095 0.00070 0.00075 -0.00015 90 4YZ 0.00017 -0.00030 -0.00112 -0.00159 -0.00069 91 7 H 1S 0.00853 -0.01871 -0.00224 0.03455 -0.00223 92 2S 0.01060 -0.02084 -0.00588 0.06956 -0.00275 93 3PX 0.00057 -0.00124 -0.00103 0.00327 -0.00010 94 3PY -0.00062 0.00117 0.00196 -0.00441 -0.00074 95 3PZ -0.00030 0.00060 0.00045 -0.00152 -0.00033 96 8 H 1S -0.05225 0.10087 -0.15213 -0.06256 0.20532 97 2S -0.01149 0.03015 -0.14845 -0.06309 0.19752 98 3PX -0.00309 0.00583 0.00197 -0.00207 0.00668 99 3PY -0.00129 0.00218 -0.00197 0.00611 0.00242 100 3PZ 0.00428 -0.00732 0.00651 0.00243 -0.00118 101 9 H 1S -0.05223 0.10082 -0.15291 0.06153 -0.20506 102 2S -0.01149 0.03012 -0.14926 0.06213 -0.19730 103 3PX -0.00311 0.00586 0.00192 0.00205 -0.00670 104 3PY 0.00127 -0.00214 0.00194 0.00613 0.00237 105 3PZ -0.00427 0.00731 -0.00653 0.00239 -0.00116 106 10 H 1S 0.00479 -0.01086 -0.01333 -0.01234 0.00089 107 2S 0.00558 -0.01216 -0.02299 -0.01368 -0.01537 108 3PX 0.00007 0.00013 0.00067 0.00005 0.00059 109 3PY -0.00008 0.00028 0.00078 0.00056 0.00011 110 3PZ 0.00025 -0.00048 -0.00075 -0.00043 0.00004 111 11 H 1S 0.00803 -0.02094 -0.01391 -0.01772 -0.02884 112 2S 0.01178 -0.02611 -0.03854 -0.02874 -0.06023 113 3PX 0.00046 -0.00104 -0.00195 -0.00206 -0.00179 114 3PY 0.00064 -0.00142 -0.00238 -0.00363 -0.00237 115 3PZ 0.00006 -0.00002 -0.00116 -0.00126 -0.00019 116 12 H 1S 0.00484 -0.01100 -0.01351 0.01246 -0.00092 117 2S 0.00564 -0.01229 -0.02327 0.01388 0.01535 118 3PX 0.00007 0.00012 0.00067 -0.00004 -0.00061 119 3PY 0.00008 -0.00027 -0.00077 0.00056 0.00011 120 3PZ -0.00025 0.00049 0.00076 -0.00043 0.00004 121 13 H 1S -0.00831 0.01827 0.02357 -0.02819 -0.00430 122 2S -0.01013 0.02413 0.04849 -0.04293 -0.00039 123 3PX -0.00035 0.00062 0.00126 -0.00111 -0.00011 124 3PY -0.00006 0.00024 0.00026 -0.00029 -0.00014 125 3PZ -0.00012 0.00028 0.00083 -0.00079 -0.00019 126 14 H 1S -0.00029 -0.00027 0.00156 0.00274 -0.00215 127 2S 0.00022 -0.00271 -0.00429 0.00739 -0.00110 128 3PX -0.00015 0.00007 0.00014 -0.00011 -0.00003 129 3PY 0.00004 -0.00012 -0.00004 -0.00009 -0.00026 130 3PZ -0.00009 0.00003 0.00013 0.00008 -0.00001 131 15 H 1S -0.00026 -0.00031 0.00148 -0.00270 0.00212 132 2S 0.00025 -0.00279 -0.00440 -0.00720 0.00114 133 3PX -0.00014 0.00007 0.00014 0.00011 0.00003 134 3PY -0.00004 0.00012 0.00004 -0.00008 -0.00026 135 3PZ 0.00009 -0.00003 -0.00012 0.00008 -0.00001 136 16 H 1S -0.00834 0.01832 0.02346 0.02835 0.00431 137 2S -0.01015 0.02418 0.04832 0.04320 0.00040 138 3PX -0.00035 0.00062 0.00126 0.00112 0.00012 139 3PY 0.00006 -0.00023 -0.00024 -0.00028 -0.00014 140 3PZ 0.00012 -0.00029 -0.00083 -0.00080 -0.00019 141 17 H 1S 0.00852 -0.01873 -0.00207 -0.03454 0.00235 142 2S 0.01061 -0.02089 -0.00556 -0.06955 0.00298 143 3PX 0.00056 -0.00123 -0.00099 -0.00325 0.00012 144 3PY 0.00062 -0.00118 -0.00195 -0.00444 -0.00073 145 3PZ 0.00030 -0.00060 -0.00044 -0.00152 -0.00033 146 18 H 1S 0.00803 -0.02093 -0.01410 0.01757 0.02885 147 2S 0.01177 -0.02607 -0.03883 0.02836 0.06025 148 3PX 0.00046 -0.00105 -0.00198 0.00208 0.00180 149 3PY -0.00064 0.00141 0.00239 -0.00359 -0.00235 150 3PZ -0.00006 0.00001 0.00117 -0.00125 -0.00020 21 22 23 24 25 21 3S 0.28163 22 3PX 0.01766 0.07626 23 3PY 0.00010 0.00001 0.07345 24 3PZ 0.00003 0.00003 -0.00015 0.07549 25 4XX -0.00505 -0.00028 -0.00002 -0.00003 0.00063 26 4YY -0.00646 0.00492 0.00004 0.00002 -0.00007 27 4ZZ -0.00623 -0.00582 -0.00003 0.00001 0.00029 28 4XY 0.00001 -0.00003 0.00468 0.00389 0.00000 29 4XZ 0.00000 -0.00004 0.00443 -0.00750 0.00000 30 4YZ 0.00039 0.00457 0.00002 -0.00004 -0.00015 31 3 C 1S 0.00895 -0.00813 0.00829 0.00262 -0.00035 32 2S 0.00774 0.02721 -0.02531 -0.00782 0.00011 33 2PX -0.06160 -0.04334 0.07192 0.02493 0.00880 34 2PY 0.12421 0.07051 -0.07924 -0.02443 0.00107 35 2PZ 0.03301 0.01121 -0.02905 -0.00943 0.00095 36 3S -0.01818 0.02891 -0.02603 -0.00350 -0.00004 37 3PX -0.01206 -0.01849 0.02873 0.01455 0.00376 38 3PY 0.03601 0.02600 -0.03756 -0.01184 0.00050 39 3PZ 0.01047 0.00307 -0.01577 -0.00278 0.00042 40 4XX 0.00049 -0.00449 -0.00092 -0.00084 0.00013 41 4YY 0.00590 0.00372 0.00081 -0.00215 -0.00035 42 4ZZ -0.00444 -0.00175 0.00255 0.00350 0.00013 43 4XY -0.01057 -0.00141 0.00424 0.00224 0.00007 44 4XZ -0.00244 -0.00071 0.00247 -0.00275 0.00027 45 4YZ 0.00410 0.00202 -0.00153 0.00283 0.00001 46 4 C 1S 0.00436 0.00473 -0.00668 0.00150 -0.00111 47 2S -0.01501 -0.01510 0.01098 -0.00236 0.00196 48 2PX 0.04495 0.02276 -0.03173 -0.00449 -0.00649 49 2PY -0.04828 -0.01742 0.02352 0.01452 0.00077 50 2PZ -0.01677 0.01475 0.00206 0.00136 -0.00300 51 3S -0.00571 -0.01131 0.01850 -0.01181 0.00172 52 3PX 0.02471 0.01572 -0.01729 0.00506 -0.00312 53 3PY -0.01670 0.00087 0.01276 0.01135 0.00037 54 3PZ -0.01031 0.01092 0.00044 -0.00147 -0.00139 55 4XX 0.00210 0.00163 -0.00142 -0.00020 0.00004 56 4YY 0.00206 0.00038 -0.00200 -0.00074 -0.00024 57 4ZZ -0.00270 -0.00095 0.00188 0.00095 -0.00001 58 4XY -0.00508 -0.00313 0.00323 0.00079 -0.00002 59 4XZ -0.00138 -0.00065 0.00092 0.00009 0.00023 60 4YZ 0.00042 -0.00012 0.00022 0.00000 -0.00004 61 5 C 1S 0.00347 0.00292 0.00005 0.00001 0.00019 62 2S -0.01303 -0.00887 -0.00012 -0.00003 -0.00065 63 2PX 0.04153 0.02895 0.00021 0.00006 0.00106 64 2PY -0.00021 0.00005 -0.00876 -0.00752 0.00002 65 2PZ -0.00031 -0.00012 -0.00476 -0.00161 0.00000 66 3S -0.03166 -0.02577 -0.00026 0.00003 -0.00141 67 3PX 0.02580 0.02051 0.00009 -0.00003 0.00084 68 3PY -0.00017 -0.00002 -0.00246 0.00037 0.00001 69 3PZ -0.00014 -0.00006 -0.00037 -0.00261 0.00000 70 4XX -0.00141 -0.00084 -0.00001 0.00000 0.00032 71 4YY 0.00267 0.00063 0.00001 0.00000 -0.00021 72 4ZZ 0.00032 0.00095 0.00001 0.00000 -0.00002 73 4XY -0.00001 -0.00001 0.00144 0.00027 0.00000 74 4XZ -0.00001 0.00000 -0.00116 -0.00043 0.00000 75 4YZ 0.00144 0.00003 0.00001 0.00001 0.00020 76 6 C 1S 0.00431 0.00469 0.00670 -0.00149 -0.00110 77 2S -0.01498 -0.01508 -0.01105 0.00235 0.00194 78 2PX 0.04469 0.02263 0.03178 0.00435 -0.00644 79 2PY 0.04860 0.01746 0.02392 0.01457 -0.00081 80 2PZ 0.01714 -0.01456 0.00206 0.00139 0.00297 81 3S -0.00559 -0.01122 -0.01854 0.01168 0.00170 82 3PX 0.02470 0.01574 0.01735 -0.00514 -0.00310 83 3PY 0.01684 -0.00082 0.01295 0.01145 -0.00040 84 3PZ 0.01039 -0.01091 0.00049 -0.00145 0.00138 85 4XX 0.00204 0.00158 0.00139 0.00020 0.00004 86 4YY 0.00211 0.00040 0.00201 0.00074 -0.00024 87 4ZZ -0.00268 -0.00093 -0.00185 -0.00094 -0.00001 88 4XY 0.00510 0.00312 0.00327 0.00079 0.00002 89 4XZ 0.00139 0.00065 0.00094 0.00010 -0.00023 90 4YZ 0.00049 -0.00010 -0.00018 0.00001 -0.00004 91 7 H 1S -0.04229 -0.00812 0.01494 -0.00100 -0.00336 92 2S -0.03945 -0.00893 0.02587 -0.00220 -0.00320 93 3PX -0.00175 -0.00066 0.00171 0.00006 0.00006 94 3PY 0.00009 0.00056 -0.00159 -0.00027 -0.00013 95 3PZ 0.00095 0.00018 -0.00075 -0.00025 0.00006 96 8 H 1S 0.08585 -0.06596 -0.03017 0.08918 -0.00146 97 2S 0.01925 -0.06445 -0.03048 0.08580 0.00039 98 3PX 0.00543 0.00089 -0.00099 0.00289 -0.00014 99 3PY 0.00199 -0.00079 0.00256 0.00111 -0.00004 100 3PZ -0.00640 0.00286 0.00104 -0.00050 0.00012 101 9 H 1S 0.08579 -0.06637 0.02974 -0.08906 -0.00139 102 2S 0.01921 -0.06486 0.03007 -0.08570 0.00046 103 3PX 0.00546 0.00087 0.00098 -0.00290 -0.00014 104 3PY -0.00195 0.00077 0.00257 0.00109 0.00003 105 3PZ 0.00639 -0.00287 0.00102 -0.00049 -0.00012 106 10 H 1S -0.02478 -0.00147 -0.01276 -0.00334 -0.00032 107 2S -0.02457 -0.00426 -0.01281 -0.01104 -0.00039 108 3PX 0.00030 0.00042 0.00030 0.00036 -0.00011 109 3PY 0.00102 0.00053 0.00051 0.00026 -0.00002 110 3PZ -0.00095 -0.00033 -0.00051 -0.00009 0.00005 111 11 H 1S -0.02822 -0.00344 -0.01666 -0.01798 0.00048 112 2S -0.02970 -0.01165 -0.01735 -0.03058 0.00052 113 3PX -0.00067 -0.00089 -0.00091 -0.00080 0.00015 114 3PY -0.00172 -0.00118 -0.00147 -0.00105 -0.00003 115 3PZ 0.00069 -0.00036 0.00014 0.00019 -0.00004 116 12 H 1S -0.02483 -0.00153 0.01293 0.00341 -0.00032 117 2S -0.02454 -0.00435 0.01303 0.01111 -0.00041 118 3PX 0.00030 0.00042 -0.00030 -0.00037 -0.00011 119 3PY -0.00101 -0.00053 0.00050 0.00026 0.00002 120 3PZ 0.00096 0.00033 -0.00051 -0.00009 -0.00005 121 13 H 1S 0.04576 0.01613 -0.02768 -0.01234 -0.00156 122 2S 0.05075 0.02666 -0.03514 -0.01105 -0.00183 123 3PX 0.00027 0.00053 -0.00041 0.00011 -0.00009 124 3PY 0.00089 0.00018 -0.00044 -0.00026 -0.00003 125 3PZ 0.00027 0.00057 -0.00040 -0.00014 -0.00007 126 14 H 1S 0.00767 0.00574 0.00559 0.00255 0.00068 127 2S 0.00558 0.00389 0.00836 0.00369 0.00135 128 3PX 0.00034 0.00020 -0.00016 -0.00010 0.00004 129 3PY -0.00025 0.00006 0.00002 -0.00017 -0.00001 130 3PZ 0.00042 0.00023 0.00008 0.00006 0.00003 131 15 H 1S 0.00736 0.00570 -0.00549 -0.00251 0.00071 132 2S 0.00521 0.00383 -0.00816 -0.00359 0.00139 133 3PX 0.00035 0.00020 0.00016 0.00010 0.00004 134 3PY 0.00025 -0.00006 0.00003 -0.00017 0.00001 135 3PZ -0.00041 -0.00023 0.00007 0.00005 -0.00003 136 16 H 1S 0.04595 0.01600 0.02787 0.01233 -0.00155 137 2S 0.05096 0.02650 0.03537 0.01103 -0.00183 138 3PX 0.00027 0.00053 0.00042 -0.00010 -0.00009 139 3PY -0.00089 -0.00017 -0.00044 -0.00026 0.00003 140 3PZ -0.00028 -0.00057 -0.00041 -0.00014 0.00007 141 17 H 1S -0.04232 -0.00800 -0.01505 0.00106 -0.00335 142 2S -0.03953 -0.00876 -0.02596 0.00230 -0.00316 143 3PX -0.00175 -0.00065 -0.00170 -0.00005 0.00006 144 3PY -0.00011 -0.00055 -0.00160 -0.00027 0.00013 145 3PZ -0.00096 -0.00017 -0.00075 -0.00025 -0.00006 146 18 H 1S -0.02822 -0.00357 0.01666 0.01795 0.00049 147 2S -0.02961 -0.01177 0.01727 0.03056 0.00050 148 3PX -0.00068 -0.00090 0.00091 0.00081 0.00015 149 3PY 0.00171 0.00118 -0.00146 -0.00104 0.00003 150 3PZ -0.00069 0.00036 0.00014 0.00019 0.00004 26 27 28 29 30 26 4YY 0.00137 27 4ZZ -0.00036 0.00098 28 4XY 0.00000 0.00000 0.00104 29 4XZ 0.00000 0.00000 -0.00008 0.00136 30 4YZ 0.00036 -0.00020 0.00000 0.00000 0.00058 31 3 C 1S -0.00364 0.00207 0.00472 0.00141 -0.00215 32 2S 0.00592 -0.00471 -0.00896 -0.00245 0.00393 33 2PX -0.00871 0.00535 0.00125 0.00090 -0.00470 34 2PY -0.00469 -0.00552 -0.00968 -0.00493 0.00370 35 2PZ 0.00326 -0.00722 -0.00494 0.00652 -0.00615 36 3S 0.00717 -0.00471 -0.00932 -0.00349 0.00367 37 3PX -0.00435 0.00204 0.00114 -0.00050 -0.00222 38 3PY -0.00154 -0.00200 -0.00474 -0.00249 0.00134 39 3PZ 0.00155 -0.00305 -0.00241 0.00222 -0.00297 40 4XX -0.00040 0.00027 -0.00011 0.00022 -0.00046 41 4YY 0.00040 -0.00052 0.00032 0.00050 0.00013 42 4ZZ -0.00044 0.00061 0.00045 -0.00050 0.00011 43 4XY 0.00046 0.00013 0.00045 0.00016 -0.00005 44 4XZ -0.00013 0.00002 -0.00020 0.00057 -0.00023 45 4YZ -0.00008 -0.00024 -0.00003 -0.00039 0.00009 46 4 C 1S 0.00037 -0.00042 0.00097 -0.00075 0.00083 47 2S -0.00122 0.00057 -0.00208 0.00167 -0.00191 48 2PX 0.00325 -0.00008 0.00527 -0.00305 0.00478 49 2PY 0.00024 -0.00007 -0.00115 0.00112 -0.00036 50 2PZ 0.00089 0.00097 0.00228 -0.00039 0.00160 51 3S -0.00176 0.00064 -0.00271 0.00365 -0.00176 52 3PX 0.00204 -0.00062 0.00164 -0.00284 0.00264 53 3PY 0.00031 -0.00047 -0.00024 0.00023 0.00042 54 3PZ 0.00108 -0.00008 0.00089 -0.00030 0.00102 55 4XX 0.00023 -0.00031 -0.00031 0.00007 -0.00003 56 4YY 0.00016 -0.00007 0.00021 -0.00008 0.00013 57 4ZZ -0.00022 0.00034 0.00015 -0.00018 0.00009 58 4XY 0.00012 0.00019 0.00018 0.00022 -0.00017 59 4XZ -0.00007 0.00001 -0.00025 -0.00004 -0.00003 60 4YZ 0.00000 0.00007 0.00011 0.00003 0.00000 61 5 C 1S -0.00031 0.00017 0.00000 0.00000 0.00011 62 2S 0.00137 -0.00010 -0.00001 0.00000 -0.00009 63 2PX -0.00150 -0.00016 0.00001 0.00001 -0.00023 64 2PY -0.00002 0.00001 -0.00180 -0.00101 -0.00001 65 2PZ 0.00000 0.00000 -0.00026 -0.00034 0.00000 66 3S 0.00268 0.00032 -0.00002 -0.00001 -0.00144 67 3PX -0.00064 -0.00095 0.00001 0.00001 0.00003 68 3PY -0.00001 0.00001 -0.00144 -0.00117 -0.00001 69 3PZ 0.00000 0.00000 0.00027 0.00043 0.00001 70 4XX -0.00021 -0.00002 0.00000 0.00000 -0.00020 71 4YY 0.00014 -0.00007 0.00000 0.00000 0.00013 72 4ZZ -0.00007 0.00007 0.00000 0.00000 0.00003 73 4XY 0.00000 0.00000 -0.00017 0.00012 0.00000 74 4XZ 0.00000 0.00000 -0.00012 -0.00012 0.00000 75 4YZ -0.00013 -0.00003 0.00000 0.00000 -0.00011 76 6 C 1S 0.00037 -0.00042 -0.00098 0.00074 0.00083 77 2S -0.00121 0.00058 0.00210 -0.00164 -0.00192 78 2PX 0.00322 -0.00010 -0.00533 0.00298 0.00478 79 2PY -0.00023 0.00007 -0.00119 0.00112 0.00039 80 2PZ -0.00088 -0.00096 0.00229 -0.00037 -0.00160 81 3S -0.00175 0.00066 0.00273 -0.00360 -0.00178 82 3PX 0.00203 -0.00064 -0.00167 0.00281 0.00266 83 3PY -0.00029 0.00046 -0.00025 0.00024 -0.00041 84 3PZ -0.00108 0.00008 0.00091 -0.00028 -0.00103 85 4XX 0.00024 -0.00031 0.00031 -0.00008 -0.00003 86 4YY 0.00016 -0.00008 -0.00021 0.00008 0.00013 87 4ZZ -0.00022 0.00034 -0.00015 0.00018 0.00010 88 4XY -0.00011 -0.00020 0.00018 0.00021 0.00017 89 4XZ 0.00007 -0.00002 -0.00025 -0.00005 0.00003 90 4YZ 0.00000 0.00007 -0.00011 -0.00003 0.00000 91 7 H 1S 0.00863 -0.00204 0.00162 0.00331 0.00037 92 2S 0.00725 -0.00161 0.00386 0.00431 -0.00022 93 3PX 0.00011 0.00000 0.00001 0.00013 -0.00004 94 3PY 0.00033 -0.00018 -0.00022 -0.00004 0.00009 95 3PZ -0.00006 -0.00009 -0.00009 0.00009 -0.00013 96 8 H 1S -0.00769 0.00345 0.00310 -0.01144 -0.00411 97 2S -0.00664 0.00494 0.00317 -0.01203 -0.00405 98 3PX -0.00004 -0.00019 0.00009 -0.00033 0.00006 99 3PY -0.00015 0.00006 0.00026 0.00005 -0.00001 100 3PZ 0.00036 -0.00007 0.00005 0.00012 0.00019 101 9 H 1S -0.00773 0.00342 -0.00306 0.01148 -0.00403 102 2S -0.00668 0.00490 -0.00312 0.01206 -0.00396 103 3PX -0.00004 -0.00019 -0.00009 0.00033 0.00006 104 3PY 0.00015 -0.00006 0.00025 0.00005 0.00001 105 3PZ -0.00036 0.00007 0.00005 0.00012 -0.00019 106 10 H 1S -0.00086 0.00160 -0.00054 -0.00018 0.00004 107 2S -0.00155 0.00251 -0.00157 0.00121 0.00060 108 3PX 0.00005 0.00002 -0.00008 0.00004 0.00010 109 3PY 0.00003 -0.00004 -0.00001 0.00005 0.00000 110 3PZ -0.00004 0.00003 0.00005 -0.00005 -0.00006 111 11 H 1S -0.00131 0.00392 -0.00066 0.00639 0.00485 112 2S -0.00301 0.00509 -0.00286 0.00706 0.00351 113 3PX -0.00017 0.00008 -0.00004 -0.00001 -0.00013 114 3PY 0.00009 0.00006 -0.00021 -0.00003 -0.00007 115 3PZ -0.00008 -0.00001 -0.00018 -0.00020 -0.00020 116 12 H 1S -0.00086 0.00160 0.00054 0.00021 0.00002 117 2S -0.00154 0.00252 0.00158 -0.00119 0.00056 118 3PX 0.00006 0.00002 0.00008 -0.00004 0.00010 119 3PY -0.00002 0.00004 -0.00001 0.00005 0.00000 120 3PZ 0.00004 -0.00003 0.00005 -0.00005 0.00007 121 13 H 1S 0.00058 -0.00064 0.00073 -0.00125 0.00124 122 2S 0.00119 -0.00163 0.00079 -0.00189 0.00200 123 3PX 0.00006 -0.00004 0.00003 -0.00003 0.00008 124 3PY 0.00001 0.00000 0.00002 -0.00001 0.00002 125 3PZ 0.00003 0.00000 0.00002 -0.00003 0.00005 126 14 H 1S -0.00050 0.00005 0.00072 0.00044 -0.00044 127 2S -0.00154 0.00058 0.00115 0.00052 -0.00056 128 3PX -0.00004 -0.00001 -0.00001 0.00000 -0.00002 129 3PY 0.00000 0.00001 -0.00005 0.00002 0.00000 130 3PZ -0.00001 -0.00001 0.00002 0.00001 -0.00002 131 15 H 1S -0.00052 0.00006 -0.00071 -0.00043 -0.00045 132 2S -0.00157 0.00059 -0.00112 -0.00050 -0.00057 133 3PX -0.00004 -0.00001 0.00001 0.00000 -0.00002 134 3PY 0.00000 -0.00001 -0.00005 0.00002 0.00000 135 3PZ 0.00001 0.00001 0.00001 0.00001 0.00002 136 16 H 1S 0.00058 -0.00065 -0.00074 0.00122 0.00123 137 2S 0.00119 -0.00164 -0.00080 0.00185 0.00200 138 3PX 0.00006 -0.00004 -0.00003 0.00003 0.00008 139 3PY -0.00001 0.00000 0.00002 -0.00001 -0.00002 140 3PZ -0.00003 0.00000 0.00002 -0.00003 -0.00005 141 17 H 1S 0.00861 -0.00204 -0.00169 -0.00333 0.00032 142 2S 0.00720 -0.00160 -0.00392 -0.00433 -0.00028 143 3PX 0.00011 0.00000 -0.00001 -0.00013 -0.00004 144 3PY -0.00034 0.00018 -0.00022 -0.00004 -0.00009 145 3PZ 0.00006 0.00009 -0.00009 0.00009 0.00013 146 18 H 1S -0.00134 0.00394 0.00066 -0.00642 0.00477 147 2S -0.00301 0.00511 0.00287 -0.00708 0.00342 148 3PX -0.00017 0.00008 0.00005 0.00001 -0.00014 149 3PY -0.00010 -0.00006 -0.00021 -0.00003 0.00007 150 3PZ 0.00008 0.00001 -0.00018 -0.00020 0.00020 31 32 33 34 35 31 3 C 1S 2.05179 32 2S -0.05510 0.30955 33 2PX -0.00044 0.00158 0.39089 34 2PY -0.00141 0.00540 0.00125 0.39057 35 2PZ -0.00130 0.00628 0.00018 -0.00179 0.38839 36 3S -0.18743 0.28109 0.00862 0.01875 0.00776 37 3PX -0.00292 0.00119 0.16569 0.00077 -0.00552 38 3PY -0.00646 0.00347 0.00008 0.16633 -0.00233 39 3PZ -0.00353 0.00333 0.00173 0.00241 0.16903 40 4XX -0.01418 -0.00722 0.00695 0.00001 0.00922 41 4YY -0.01402 -0.00700 -0.01458 -0.00250 0.00717 42 4ZZ -0.01360 -0.00783 0.00683 0.00071 -0.01827 43 4XY 0.00026 0.00007 0.00026 -0.01631 0.00009 44 4XZ -0.00026 0.00013 0.01026 -0.00012 0.00831 45 4YZ -0.00037 0.00029 0.00011 0.00787 0.00110 46 4 C 1S 0.01114 -0.02059 -0.05686 -0.00252 -0.03327 47 2S -0.02059 0.03241 0.11524 0.00279 0.06858 48 2PX 0.05692 -0.11534 -0.24298 0.00081 -0.14346 49 2PY -0.00224 0.00218 -0.00211 0.01259 0.00079 50 2PZ 0.03326 -0.06856 -0.14335 -0.00150 -0.07110 51 3S 0.00683 0.00755 0.11885 0.02455 0.07618 52 3PX 0.00830 -0.02893 -0.10319 0.01485 -0.07096 53 3PY -0.00166 0.00430 0.00163 0.01049 -0.00238 54 3PZ 0.00702 -0.02066 -0.06767 -0.00044 -0.03377 55 4XX -0.00471 0.00828 -0.00010 -0.00024 0.00925 56 4YY 0.00241 -0.00544 -0.00981 -0.00039 -0.00283 57 4ZZ 0.00042 -0.00171 -0.00005 -0.00013 -0.01205 58 4XY -0.00023 0.00024 -0.00007 -0.01091 0.00002 59 4XZ -0.00461 0.00865 0.01051 0.00019 0.00014 60 4YZ -0.00001 -0.00005 0.00011 -0.00368 -0.00033 61 5 C 1S -0.00258 0.00474 0.01064 0.00572 -0.00068 62 2S 0.00505 -0.01148 -0.02787 -0.01098 0.00058 63 2PX -0.00872 0.02557 0.03823 0.01058 0.01328 64 2PY -0.00614 0.01420 0.02651 0.01575 0.00338 65 2PZ -0.00345 0.00697 0.00660 -0.00407 -0.00322 66 3S 0.00440 -0.01502 -0.04477 -0.04831 0.01692 67 3PX -0.00472 0.01505 0.02248 0.01730 0.01481 68 3PY -0.00672 0.01109 0.03176 0.02375 -0.00200 69 3PZ -0.00152 0.00233 -0.00447 -0.01462 0.00132 70 4XX -0.00111 0.00195 0.00646 0.00081 0.00299 71 4YY 0.00036 -0.00120 -0.00320 0.00023 -0.00087 72 4ZZ -0.00041 0.00056 0.00006 -0.00008 -0.00098 73 4XY -0.00098 0.00211 0.00534 0.00119 0.00231 74 4XZ -0.00075 0.00167 0.00303 0.00114 0.00037 75 4YZ -0.00083 0.00191 0.00478 0.00039 0.00159 76 6 C 1S -0.00395 0.00631 0.00410 0.00737 0.00271 77 2S 0.00631 -0.01634 -0.00911 -0.01954 -0.00486 78 2PX -0.00415 0.00924 -0.02607 0.02610 -0.00167 79 2PY -0.00736 0.01952 0.02598 0.00807 0.00792 80 2PZ 0.00270 -0.00485 0.00176 -0.00786 -0.02152 81 3S 0.01728 -0.02173 -0.02230 -0.02133 -0.02162 82 3PX -0.00195 0.00083 -0.02718 0.00337 0.00587 83 3PY -0.00569 0.00580 0.01477 -0.00980 0.00656 84 3PZ 0.00167 -0.00264 0.00695 -0.00616 -0.01658 85 4XX -0.00040 0.00029 0.00096 -0.00035 -0.00052 86 4YY -0.00065 0.00048 -0.00130 0.00141 -0.00045 87 4ZZ -0.00036 0.00017 0.00057 -0.00087 0.00081 88 4XY -0.00033 0.00057 0.00146 0.00022 -0.00063 89 4XZ -0.00037 0.00067 0.00011 0.00091 0.00026 90 4YZ -0.00037 0.00069 0.00044 0.00115 -0.00059 91 7 H 1S -0.05261 0.10219 -0.13249 -0.21971 0.05896 92 2S -0.01327 0.03301 -0.12900 -0.21188 0.05387 93 3PX -0.00275 0.00481 0.00336 -0.00592 0.00156 94 3PY -0.00458 0.00813 -0.00598 -0.00316 0.00240 95 3PZ 0.00132 -0.00185 0.00147 0.00237 0.00652 96 8 H 1S 0.00773 -0.02105 0.02542 -0.00985 -0.02267 97 2S 0.01058 -0.02452 0.04905 -0.02036 -0.05267 98 3PX -0.00052 0.00085 -0.00231 0.00256 0.00117 99 3PY 0.00073 -0.00165 0.00327 -0.00283 -0.00221 100 3PZ 0.00008 -0.00008 0.00062 -0.00115 -0.00079 101 9 H 1S 0.00845 -0.01949 0.02343 -0.02374 0.01341 102 2S 0.01140 -0.02249 0.05054 -0.04943 0.02461 103 3PX -0.00050 0.00087 -0.00239 0.00265 0.00026 104 3PY 0.00065 -0.00134 0.00290 -0.00382 0.00020 105 3PZ 0.00038 -0.00088 0.00094 -0.00118 0.00047 106 10 H 1S 0.00059 -0.00241 0.00164 -0.00468 0.01143 107 2S -0.00194 0.00265 0.01181 -0.00041 0.00852 108 3PX 0.00007 0.00004 -0.00050 0.00041 0.00028 109 3PY 0.00016 0.00021 0.00023 -0.00007 0.00115 110 3PZ 0.00016 -0.00045 -0.00005 -0.00057 0.00035 111 11 H 1S 0.00063 0.00331 -0.00144 -0.00060 0.00159 112 2S -0.00098 0.00521 0.00449 0.00023 0.00686 113 3PX 0.00007 0.00001 0.00015 -0.00008 -0.00008 114 3PY -0.00027 0.00059 -0.00042 0.00133 0.00081 115 3PZ -0.00014 0.00009 -0.00003 0.00049 0.00008 116 12 H 1S 0.00812 -0.02121 -0.01489 0.00035 -0.03177 117 2S 0.01225 -0.02692 -0.02415 -0.00371 -0.07648 118 3PX 0.00075 -0.00169 -0.00394 0.00000 -0.00354 119 3PY -0.00004 -0.00002 0.00023 -0.00026 -0.00010 120 3PZ 0.00025 -0.00042 -0.00245 -0.00004 -0.00195 121 13 H 1S 0.00824 -0.01849 -0.02850 0.01708 -0.00572 122 2S 0.01079 -0.02170 -0.06067 0.03375 -0.01125 123 3PX 0.00076 -0.00142 -0.00497 0.00108 -0.00194 124 3PY 0.00012 -0.00036 0.00004 0.00012 0.00017 125 3PZ 0.00054 -0.00108 -0.00281 0.00073 -0.00123 126 14 H 1S 0.00172 -0.00099 -0.00051 -0.00349 0.00457 127 2S 0.00076 -0.00077 0.00967 -0.00539 -0.00652 128 3PX -0.00018 0.00052 0.00112 0.00022 0.00057 129 3PY -0.00003 0.00029 0.00047 0.00016 0.00046 130 3PZ 0.00004 0.00011 0.00022 -0.00009 0.00038 131 15 H 1S -0.00728 0.01771 0.03151 0.00371 0.01129 132 2S -0.00962 0.02350 0.05759 0.01422 0.01195 133 3PX -0.00025 0.00032 0.00099 0.00012 0.00051 134 3PY -0.00022 0.00044 0.00108 0.00037 0.00064 135 3PZ 0.00013 -0.00044 -0.00079 -0.00006 -0.00058 136 16 H 1S -0.00235 0.00625 0.00160 0.00515 -0.00404 137 2S -0.00351 0.01043 0.00446 0.01516 -0.00329 138 3PX -0.00011 0.00008 -0.00015 0.00027 -0.00012 139 3PY -0.00012 0.00008 0.00011 -0.00008 0.00014 140 3PZ -0.00005 -0.00005 0.00007 -0.00004 -0.00032 141 17 H 1S -0.00694 0.01410 -0.01600 0.02897 0.00682 142 2S -0.00875 0.01752 -0.02041 0.05145 0.01637 143 3PX -0.00022 0.00047 -0.00034 0.00119 0.00026 144 3PY -0.00025 0.00043 -0.00030 0.00111 0.00021 145 3PZ -0.00022 0.00034 -0.00052 0.00073 0.00027 146 18 H 1S -0.05188 0.09973 0.04754 0.00538 -0.25763 147 2S -0.01066 0.02856 0.04535 0.00525 -0.24952 148 3PX 0.00107 -0.00159 0.00663 0.00023 0.00212 149 3PY 0.00025 0.00009 0.00030 0.00714 -0.00032 150 3PZ -0.00531 0.00944 0.00234 0.00007 -0.00664 36 37 38 39 40 36 3S 0.28068 37 3PX 0.00508 0.07549 38 3PY 0.01211 -0.00148 0.07371 39 3PZ 0.00718 -0.00088 0.00099 0.07525 40 4XX -0.00589 0.00257 0.00021 0.00401 0.00112 41 4YY -0.00603 -0.00594 -0.00163 0.00275 0.00004 42 4ZZ -0.00601 0.00293 0.00046 -0.00777 -0.00025 43 4XY 0.00057 -0.00049 -0.00660 -0.00012 -0.00014 44 4XZ -0.00021 0.00352 0.00004 0.00338 0.00037 45 4YZ 0.00068 0.00021 0.00318 0.00050 -0.00005 46 4 C 1S 0.00685 -0.00826 -0.00173 -0.00701 -0.00471 47 2S 0.00757 0.02886 0.00449 0.02068 0.00828 48 2PX -0.11917 -0.10309 -0.00231 -0.06774 0.00011 49 2PY 0.02399 -0.01550 0.01048 0.00012 -0.00032 50 2PZ -0.07616 -0.07089 0.00200 -0.03377 -0.00924 51 3S -0.01383 0.02726 0.01321 0.02341 0.00859 52 3PX -0.02741 -0.04257 0.00551 -0.03236 -0.00066 53 3PY 0.01303 -0.00581 0.00537 -0.00171 -0.00067 54 3PZ -0.02339 -0.03232 0.00154 -0.01590 -0.00454 55 4XX 0.00859 0.00067 -0.00064 0.00455 -0.00004 56 4YY -0.00471 -0.00342 -0.00017 -0.00146 0.00012 57 4ZZ -0.00180 -0.00025 0.00026 -0.00495 -0.00071 58 4XY 0.00089 -0.00053 -0.00464 0.00012 0.00000 59 4XZ 0.00924 0.00510 0.00001 0.00020 -0.00001 60 4YZ -0.00021 0.00067 -0.00198 -0.00022 -0.00003 61 5 C 1S 0.00708 0.00856 0.00399 -0.00059 -0.00110 62 2S -0.00983 -0.01814 -0.00438 0.00121 0.00183 63 2PX 0.02064 0.03000 -0.01240 0.01759 -0.00383 64 2PY 0.02484 0.02409 0.01095 0.00161 -0.00411 65 2PZ 0.03286 0.01698 -0.01190 -0.00512 0.00066 66 3S -0.00568 -0.02472 -0.01671 0.01037 0.00207 67 3PX 0.01119 0.01566 -0.00093 0.01095 -0.00160 68 3PY 0.01866 0.01734 0.01287 -0.00040 -0.00141 69 3PZ 0.01181 0.00507 -0.01138 -0.00149 0.00019 70 4XX 0.00172 0.00312 0.00039 0.00138 0.00004 71 4YY -0.00173 -0.00202 0.00030 -0.00107 0.00024 72 4ZZ 0.00061 0.00060 -0.00047 0.00007 -0.00031 73 4XY 0.00274 0.00168 0.00025 0.00091 0.00031 74 4XZ 0.00365 0.00284 0.00024 0.00029 0.00007 75 4YZ 0.00178 0.00266 -0.00040 0.00102 0.00003 76 6 C 1S 0.01727 0.00191 0.00571 0.00169 -0.00040 77 2S -0.02168 -0.00077 -0.00579 -0.00263 0.00029 78 2PX 0.02244 -0.02722 0.01479 -0.00682 -0.00094 79 2PY 0.02116 0.00325 -0.00978 0.00611 0.00034 80 2PZ -0.02169 -0.00570 -0.00652 -0.01665 -0.00053 81 3S -0.02949 -0.00197 -0.00726 -0.01065 0.00008 82 3PX 0.00204 -0.01958 0.00203 -0.00160 -0.00078 83 3PY 0.00723 0.00199 -0.00935 0.00413 0.00059 84 3PZ -0.01068 0.00170 -0.00414 -0.01019 0.00006 85 4XX 0.00007 0.00080 -0.00060 0.00006 -0.00022 86 4YY 0.00073 -0.00199 0.00089 -0.00059 0.00008 87 4ZZ 0.00028 0.00081 -0.00061 0.00052 0.00013 88 4XY -0.00021 0.00062 -0.00091 -0.00078 -0.00014 89 4XZ 0.00226 0.00028 0.00050 0.00020 -0.00001 90 4YZ 0.00047 -0.00023 0.00054 0.00004 0.00000 91 7 H 1S 0.08598 -0.05760 -0.09342 0.02278 -0.00340 92 2S 0.02102 -0.05666 -0.09039 0.01950 -0.00206 93 3PX 0.00424 0.00143 -0.00257 0.00062 -0.00004 94 3PY 0.00739 -0.00255 -0.00126 0.00103 -0.00020 95 3PZ -0.00160 0.00056 0.00097 0.00288 0.00022 96 8 H 1S -0.02695 0.02352 -0.00653 -0.00604 0.00303 97 2S -0.02447 0.03161 -0.00726 -0.01757 0.00216 98 3PX 0.00055 -0.00058 0.00079 0.00049 -0.00007 99 3PY -0.00191 0.00159 -0.00150 -0.00110 0.00001 100 3PZ 0.00060 -0.00015 -0.00031 -0.00041 -0.00018 101 9 H 1S -0.03806 0.00882 -0.01323 0.00304 0.00505 102 2S -0.03682 0.01683 -0.02202 0.00823 0.00517 103 3PX 0.00030 -0.00094 0.00086 -0.00004 -0.00005 104 3PY -0.00094 0.00122 -0.00170 0.00004 -0.00004 105 3PZ -0.00169 0.00075 -0.00080 0.00014 0.00018 106 10 H 1S 0.00491 0.00871 -0.00052 0.00961 0.00085 107 2S 0.01011 0.01267 -0.00040 0.00758 0.00117 108 3PX 0.00023 -0.00052 0.00027 0.00004 0.00000 109 3PY 0.00033 -0.00002 -0.00033 0.00051 0.00003 110 3PZ -0.00037 0.00029 -0.00015 0.00030 0.00003 111 11 H 1S -0.01303 -0.00810 -0.00574 -0.00518 0.00126 112 2S -0.00845 -0.00421 -0.00409 -0.00176 0.00188 113 3PX -0.00048 0.00021 -0.00005 -0.00005 0.00003 114 3PY 0.00128 -0.00040 0.00097 0.00061 0.00013 115 3PZ 0.00075 0.00018 0.00053 0.00024 0.00000 116 12 H 1S -0.03657 -0.02089 0.00393 -0.01792 -0.00363 117 2S -0.03898 -0.02016 0.00161 -0.03457 -0.00566 118 3PX -0.00190 -0.00179 0.00000 -0.00172 -0.00004 119 3PY 0.00038 -0.00012 -0.00009 -0.00008 0.00000 120 3PZ 0.00053 -0.00022 -0.00018 -0.00054 -0.00010 121 13 H 1S -0.03836 -0.00931 0.00477 -0.00758 0.00444 122 2S -0.03460 -0.01838 0.01149 -0.00855 0.00222 123 3PX -0.00082 -0.00210 0.00045 -0.00072 -0.00017 124 3PY -0.00133 -0.00036 0.00001 -0.00023 0.00027 125 3PZ -0.00152 -0.00142 0.00036 -0.00067 -0.00011 126 14 H 1S -0.01943 -0.00724 -0.00349 0.00849 -0.00107 127 2S -0.02182 -0.00226 -0.00464 0.00240 -0.00199 128 3PX 0.00094 0.00096 -0.00014 0.00023 -0.00005 129 3PY 0.00031 0.00026 0.00015 0.00030 -0.00009 130 3PZ -0.00013 0.00006 -0.00033 0.00040 0.00001 131 15 H 1S 0.03273 0.02767 -0.00923 0.00893 -0.00056 132 2S 0.03831 0.04092 -0.00388 0.00954 -0.00023 133 3PX -0.00020 0.00034 0.00014 0.00034 -0.00002 134 3PY 0.00042 0.00051 0.00033 0.00020 -0.00002 135 3PZ -0.00048 -0.00056 0.00028 -0.00047 0.00002 136 16 H 1S 0.00582 -0.00956 -0.00401 -0.00461 -0.00036 137 2S 0.01117 -0.00926 -0.00013 -0.00469 -0.00073 138 3PX 0.00036 0.00003 0.00024 -0.00012 -0.00005 139 3PY 0.00006 0.00024 0.00001 0.00017 0.00002 140 3PZ -0.00031 0.00001 0.00002 -0.00021 0.00000 141 17 H 1S 0.04543 -0.01452 0.02402 0.01199 0.00076 142 2S 0.05059 -0.01640 0.03567 0.01556 0.00113 143 3PX 0.00074 -0.00020 0.00066 0.00038 0.00005 144 3PY -0.00023 0.00002 0.00044 -0.00003 0.00004 145 3PZ 0.00041 -0.00054 0.00038 0.00005 0.00005 146 18 H 1S 0.09248 0.02422 0.00399 -0.11110 -0.00812 147 2S 0.02453 0.02291 0.00393 -0.10684 -0.00706 148 3PX -0.00132 0.00283 0.00008 0.00100 0.00022 149 3PY 0.00032 0.00012 0.00307 -0.00006 0.00000 150 3PZ 0.00881 0.00113 0.00010 -0.00285 -0.00031 41 42 43 44 45 41 4YY 0.00133 42 4ZZ -0.00050 0.00169 43 4XY 0.00012 -0.00002 0.00117 44 4XZ -0.00020 -0.00017 0.00000 0.00073 45 4YZ -0.00004 0.00004 -0.00020 -0.00012 0.00035 46 4 C 1S 0.00241 0.00042 0.00020 -0.00461 -0.00001 47 2S -0.00544 -0.00171 -0.00017 0.00864 0.00009 48 2PX 0.00981 0.00005 -0.00016 -0.01051 0.00004 49 2PY -0.00025 -0.00013 0.01092 0.00011 0.00368 50 2PZ 0.00283 0.01204 -0.00004 -0.00014 -0.00032 51 3S -0.00471 -0.00180 -0.00082 0.00923 0.00024 52 3PX 0.00342 0.00024 -0.00056 -0.00510 0.00063 53 3PY -0.00011 0.00025 0.00464 -0.00003 0.00198 54 3PZ 0.00146 0.00494 0.00009 -0.00020 -0.00022 55 4XX 0.00012 -0.00071 -0.00001 -0.00001 0.00003 56 4YY 0.00058 -0.00035 -0.00004 -0.00052 -0.00003 57 4ZZ -0.00035 0.00117 0.00002 -0.00010 -0.00005 58 4XY 0.00004 -0.00002 0.00089 0.00002 -0.00011 59 4XZ -0.00052 -0.00010 -0.00002 0.00020 0.00000 60 4YZ 0.00002 0.00005 -0.00011 0.00000 -0.00013 61 5 C 1S -0.00076 0.00060 -0.00152 0.00036 -0.00018 62 2S 0.00162 -0.00175 0.00320 -0.00094 0.00032 63 2PX -0.00143 0.00355 -0.00604 0.00067 -0.00115 64 2PY -0.00146 0.00252 -0.00621 0.00072 -0.00163 65 2PZ 0.00006 -0.00095 0.00061 0.00018 0.00070 66 3S 0.00211 -0.00271 0.00509 -0.00137 -0.00043 67 3PX -0.00040 0.00094 -0.00313 0.00065 -0.00012 68 3PY -0.00203 0.00189 -0.00325 0.00092 -0.00022 69 3PZ 0.00074 -0.00095 0.00079 -0.00009 0.00000 70 4XX -0.00024 0.00000 0.00002 0.00023 0.00004 71 4YY 0.00016 -0.00022 -0.00011 -0.00007 0.00000 72 4ZZ -0.00008 0.00034 -0.00019 0.00001 -0.00007 73 4XY -0.00021 -0.00015 0.00018 0.00025 0.00011 74 4XZ -0.00008 -0.00018 -0.00022 -0.00004 -0.00003 75 4YZ -0.00013 -0.00009 -0.00017 0.00003 0.00000 76 6 C 1S -0.00066 -0.00035 -0.00034 0.00037 0.00037 77 2S 0.00049 0.00016 0.00058 -0.00066 -0.00069 78 2PX 0.00129 -0.00058 -0.00147 0.00010 0.00045 79 2PY -0.00142 0.00088 -0.00023 0.00091 0.00115 80 2PZ -0.00046 0.00081 -0.00062 -0.00028 0.00057 81 3S 0.00076 0.00025 -0.00020 -0.00225 -0.00049 82 3PX 0.00199 -0.00084 -0.00062 0.00029 -0.00021 83 3PY -0.00089 0.00061 0.00091 0.00050 0.00055 84 3PZ -0.00060 0.00052 -0.00077 -0.00020 -0.00006 85 4XX 0.00008 0.00013 -0.00014 0.00001 0.00000 86 4YY 0.00005 -0.00010 0.00019 -0.00001 0.00014 87 4ZZ -0.00010 0.00002 -0.00002 0.00005 -0.00010 88 4XY 0.00019 -0.00002 0.00009 0.00005 0.00012 89 4XZ 0.00001 -0.00005 -0.00005 0.00001 0.00001 90 4YZ -0.00014 0.00010 -0.00012 0.00001 -0.00002 91 7 H 1S 0.00602 -0.00833 0.01008 -0.00207 -0.00406 92 2S 0.00780 -0.00714 0.01039 -0.00197 -0.00383 93 3PX -0.00012 -0.00012 0.00023 0.00015 -0.00013 94 3PY 0.00010 -0.00040 0.00013 -0.00012 -0.00005 95 3PZ 0.00008 -0.00023 -0.00013 0.00018 0.00005 96 8 H 1S -0.00504 0.00479 -0.00225 -0.00472 0.00355 97 2S -0.00712 0.00716 -0.00078 -0.00420 0.00267 98 3PX 0.00008 -0.00003 -0.00015 -0.00019 0.00022 99 3PY -0.00002 0.00018 0.00009 0.00001 -0.00001 100 3PZ 0.00005 0.00004 0.00024 0.00008 -0.00006 101 9 H 1S 0.00132 -0.00308 -0.00326 0.00465 -0.00426 102 2S -0.00005 -0.00240 -0.00079 0.00588 -0.00495 103 3PX 0.00025 -0.00019 -0.00020 0.00006 -0.00003 104 3PY 0.00005 0.00006 0.00025 0.00007 -0.00003 105 3PZ 0.00003 -0.00004 -0.00014 0.00003 -0.00002 106 10 H 1S 0.00001 -0.00038 0.00053 0.00005 -0.00083 107 2S -0.00069 -0.00024 -0.00011 0.00061 -0.00108 108 3PX 0.00002 -0.00001 0.00000 -0.00001 0.00001 109 3PY 0.00003 -0.00006 0.00002 0.00003 0.00003 110 3PZ 0.00002 -0.00002 0.00003 -0.00001 -0.00004 111 11 H 1S -0.00031 -0.00014 -0.00051 0.00088 -0.00104 112 2S -0.00087 -0.00046 -0.00085 0.00173 -0.00173 113 3PX -0.00005 0.00000 -0.00003 0.00003 -0.00004 114 3PY -0.00012 -0.00008 -0.00008 0.00002 -0.00004 115 3PZ -0.00005 -0.00001 -0.00001 -0.00001 0.00001 116 12 H 1S -0.00220 0.00897 0.00000 0.00387 -0.00020 117 2S -0.00244 0.01100 0.00018 0.00131 -0.00017 118 3PX 0.00012 0.00009 -0.00001 -0.00013 -0.00002 119 3PY -0.00002 0.00002 0.00021 0.00001 0.00005 120 3PZ 0.00017 -0.00015 0.00001 -0.00033 0.00000 121 13 H 1S 0.00158 -0.00289 -0.00710 -0.00064 -0.00145 122 2S 0.00317 -0.00305 -0.00729 -0.00256 -0.00086 123 3PX 0.00019 0.00003 0.00013 -0.00023 0.00007 124 3PY 0.00000 -0.00012 -0.00010 0.00007 -0.00002 125 3PZ 0.00005 0.00018 -0.00010 0.00001 -0.00001 126 14 H 1S -0.00005 0.00169 -0.00020 0.00006 -0.00041 127 2S -0.00087 0.00331 -0.00041 0.00052 -0.00044 128 3PX -0.00004 0.00003 -0.00010 0.00005 -0.00001 129 3PY -0.00003 0.00007 -0.00009 0.00004 -0.00004 130 3PZ 0.00001 0.00000 0.00001 0.00000 0.00000 131 15 H 1S -0.00088 0.00022 -0.00205 0.00049 -0.00025 132 2S -0.00220 0.00051 -0.00310 0.00106 -0.00032 133 3PX -0.00004 0.00003 -0.00006 0.00003 -0.00001 134 3PY -0.00004 -0.00002 -0.00011 0.00004 -0.00002 135 3PZ 0.00001 -0.00001 0.00007 -0.00001 0.00002 136 16 H 1S 0.00044 0.00024 0.00020 0.00019 0.00096 137 2S 0.00093 -0.00022 0.00063 0.00036 0.00143 138 3PX 0.00004 -0.00001 -0.00003 0.00000 0.00000 139 3PY -0.00001 -0.00001 0.00003 0.00000 0.00000 140 3PZ -0.00004 0.00002 -0.00003 0.00000 0.00000 141 17 H 1S -0.00208 -0.00017 -0.00084 -0.00049 0.00009 142 2S -0.00259 -0.00067 -0.00149 -0.00049 0.00070 143 3PX -0.00011 0.00001 -0.00006 -0.00003 0.00001 144 3PY -0.00008 -0.00001 -0.00007 0.00000 0.00001 145 3PZ -0.00004 -0.00002 -0.00004 0.00000 -0.00001 146 18 H 1S -0.00923 0.01187 -0.00003 -0.00444 -0.00012 147 2S -0.00837 0.01440 -0.00021 -0.00444 0.00024 148 3PX -0.00019 0.00004 0.00000 0.00018 0.00003 149 3PY -0.00006 0.00002 -0.00032 0.00003 0.00011 150 3PZ -0.00040 0.00014 0.00001 -0.00009 -0.00001 46 47 48 49 50 46 4 C 1S 2.05179 47 2S -0.05509 0.30954 48 2PX 0.00044 -0.00159 0.39089 49 2PY -0.00136 0.00532 -0.00123 0.39054 50 2PZ 0.00128 -0.00625 0.00019 0.00182 0.38841 51 3S -0.18743 0.28104 -0.00862 0.01850 -0.00767 52 3PX 0.00295 -0.00117 0.16573 -0.00064 -0.00548 53 3PY -0.00643 0.00341 0.00004 0.16622 0.00235 54 3PZ 0.00354 -0.00332 0.00177 -0.00239 0.16898 55 4XX -0.01418 -0.00722 -0.00698 -0.00018 -0.00922 56 4YY -0.01402 -0.00700 0.01459 -0.00231 -0.00717 57 4ZZ -0.01360 -0.00782 -0.00681 0.00072 0.01827 58 4XY -0.00025 -0.00009 0.00008 0.01631 0.00006 59 4XZ -0.00025 0.00013 -0.01028 -0.00016 -0.00830 60 4YZ 0.00037 -0.00029 0.00007 -0.00788 0.00112 61 5 C 1S 0.01109 -0.02034 -0.03451 -0.05365 0.01717 62 2S -0.02085 0.03265 0.07273 0.10812 -0.03582 63 2PX 0.03916 -0.08040 -0.09263 -0.14967 0.04342 64 2PY 0.05127 -0.10427 -0.14376 -0.20022 0.06609 65 2PZ -0.01472 0.03184 0.04598 0.05871 -0.01403 66 3S 0.00895 0.00774 0.06103 0.12464 -0.03327 67 3PX 0.00807 -0.02706 -0.04265 -0.07039 0.01117 68 3PY 0.00830 -0.02539 -0.07180 -0.07985 0.02927 69 3PZ -0.00263 0.00787 0.02493 0.02471 -0.00951 70 4XX -0.00031 0.00002 -0.00883 0.00092 -0.00092 71 4YY -0.00368 0.00599 0.00873 -0.00457 -0.00332 72 4ZZ 0.00206 -0.00469 -0.00531 -0.00552 0.00726 73 4XY -0.00469 0.00891 0.00108 0.00970 -0.00495 74 4XZ 0.00141 -0.00245 -0.00086 -0.00494 -0.00647 75 4YZ 0.00217 -0.00397 -0.00472 -0.00377 -0.00614 76 6 C 1S -0.00241 0.00555 -0.00114 0.01149 -0.00242 77 2S 0.00555 -0.01013 -0.00043 -0.02649 0.01012 78 2PX -0.00109 -0.00052 0.00788 -0.00821 0.00462 79 2PY -0.01149 0.02652 0.00806 0.04773 -0.01393 80 2PZ 0.00244 -0.01020 -0.00456 -0.01390 0.00224 81 3S 0.00358 -0.01842 0.03135 -0.06306 -0.00422 82 3PX 0.00085 -0.00045 0.00910 -0.01706 0.01493 83 3PY -0.00686 0.01940 0.00123 0.04228 -0.00257 84 3PZ 0.00093 -0.00623 -0.00101 -0.02097 -0.00705 85 4XX 0.00108 -0.00218 -0.00236 -0.00539 0.00239 86 4YY -0.00165 0.00343 0.00361 0.00884 -0.00215 87 4ZZ -0.00018 0.00054 -0.00021 -0.00011 0.00012 88 4XY -0.00062 0.00143 0.00161 0.00292 -0.00113 89 4XZ -0.00016 0.00047 0.00046 0.00041 -0.00059 90 4YZ 0.00017 -0.00026 -0.00113 -0.00179 0.00065 91 7 H 1S 0.00823 -0.01849 0.02845 0.01723 0.00569 92 2S 0.01079 -0.02172 0.06060 0.03409 0.01121 93 3PX -0.00076 0.00142 -0.00497 -0.00110 -0.00193 94 3PY 0.00011 -0.00035 -0.00007 0.00011 -0.00018 95 3PZ -0.00054 0.00108 -0.00281 -0.00074 -0.00123 96 8 H 1S 0.00169 -0.00092 0.00039 -0.00347 -0.00455 97 2S 0.00073 -0.00069 -0.00981 -0.00542 0.00647 98 3PX 0.00018 -0.00052 0.00113 -0.00021 0.00057 99 3PY -0.00003 0.00029 -0.00047 0.00015 -0.00046 100 3PZ -0.00003 -0.00011 0.00023 0.00009 0.00038 101 9 H 1S -0.00726 0.01767 -0.03149 0.00355 -0.01132 102 2S -0.00959 0.02342 -0.05754 0.01388 -0.01206 103 3PX 0.00025 -0.00032 0.00100 -0.00012 0.00051 104 3PY -0.00022 0.00044 -0.00107 0.00036 -0.00064 105 3PZ -0.00013 0.00044 -0.00079 0.00005 -0.00058 106 10 H 1S 0.00060 0.00337 0.00148 -0.00045 -0.00167 107 2S -0.00102 0.00528 -0.00444 0.00044 -0.00695 108 3PX -0.00007 -0.00001 0.00015 0.00007 -0.00008 109 3PY -0.00027 0.00059 0.00042 0.00133 -0.00081 110 3PZ 0.00013 -0.00009 -0.00003 -0.00048 0.00007 111 11 H 1S 0.00061 -0.00246 -0.00158 -0.00471 -0.01148 112 2S -0.00193 0.00261 -0.01178 -0.00042 -0.00856 113 3PX -0.00007 -0.00004 -0.00050 -0.00041 0.00029 114 3PY 0.00016 0.00020 -0.00023 -0.00008 -0.00115 115 3PZ -0.00016 0.00045 -0.00006 0.00057 0.00035 116 12 H 1S -0.05190 0.09977 -0.04744 0.00554 0.25764 117 2S -0.01068 0.02859 -0.04523 0.00538 0.24948 118 3PX -0.00107 0.00159 0.00663 -0.00023 0.00211 119 3PY 0.00025 0.00008 -0.00029 0.00714 0.00031 120 3PZ 0.00531 -0.00945 0.00234 -0.00008 -0.00665 121 13 H 1S -0.05266 0.10229 0.13345 -0.21914 -0.05882 122 2S -0.01332 0.03310 0.12982 -0.21125 -0.05370 123 3PX 0.00277 -0.00485 0.00331 0.00596 0.00157 124 3PY -0.00457 0.00811 0.00601 -0.00311 -0.00238 125 3PZ -0.00132 0.00184 0.00147 -0.00236 0.00652 126 14 H 1S 0.00772 -0.02105 -0.02531 -0.00998 0.02273 127 2S 0.01058 -0.02451 -0.04881 -0.02059 0.05279 128 3PX 0.00051 -0.00084 -0.00229 -0.00255 0.00116 129 3PY 0.00073 -0.00166 -0.00326 -0.00286 0.00222 130 3PZ -0.00008 0.00008 0.00062 0.00116 -0.00080 131 15 H 1S 0.00845 -0.01949 -0.02339 -0.02384 -0.01335 132 2S 0.01140 -0.02250 -0.05046 -0.04967 -0.02446 133 3PX 0.00049 -0.00086 -0.00236 -0.00265 0.00027 134 3PY 0.00065 -0.00134 -0.00290 -0.00385 -0.00019 135 3PZ -0.00038 0.00088 0.00095 0.00119 0.00046 136 16 H 1S -0.00692 0.01405 0.01583 0.02898 -0.00683 137 2S -0.00872 0.01744 0.02014 0.05138 -0.01632 138 3PX 0.00022 -0.00047 -0.00034 -0.00119 0.00026 139 3PY -0.00025 0.00042 0.00030 0.00111 -0.00021 140 3PZ 0.00022 -0.00034 -0.00051 -0.00074 0.00027 141 17 H 1S -0.00236 0.00628 -0.00166 0.00515 0.00406 142 2S -0.00352 0.01048 -0.00460 0.01518 0.00331 143 3PX 0.00011 -0.00008 -0.00015 -0.00028 -0.00012 144 3PY -0.00012 0.00008 -0.00011 -0.00008 -0.00014 145 3PZ 0.00005 0.00005 0.00007 0.00004 -0.00032 146 18 H 1S 0.00812 -0.02121 0.01488 0.00043 0.03177 147 2S 0.01225 -0.02692 0.02419 -0.00352 0.07649 148 3PX -0.00075 0.00169 -0.00394 -0.00003 -0.00354 149 3PY -0.00004 -0.00001 -0.00025 -0.00026 0.00008 150 3PZ -0.00025 0.00042 -0.00245 0.00002 -0.00195 51 52 53 54 55 51 3S 0.28050 52 3PX -0.00508 0.07549 53 3PY 0.01194 0.00158 0.07363 54 3PZ -0.00714 -0.00085 -0.00097 0.07520 55 4XX -0.00590 -0.00258 0.00013 -0.00400 0.00112 56 4YY -0.00602 0.00594 -0.00155 -0.00275 0.00004 57 4ZZ -0.00600 -0.00292 0.00047 0.00776 -0.00025 58 4XY -0.00059 -0.00055 0.00660 -0.00013 0.00014 59 4XZ -0.00021 -0.00353 0.00002 -0.00338 0.00037 60 4YZ -0.00068 0.00019 -0.00318 0.00051 0.00005 61 5 C 1S 0.00460 -0.00494 -0.01123 0.00434 -0.00055 62 2S 0.00686 0.01718 0.03163 -0.01192 -0.00003 63 2PX -0.08561 -0.04068 -0.05687 0.01429 0.00980 64 2PY -0.10768 -0.06186 -0.09601 0.03659 -0.00098 65 2PZ 0.02329 0.03101 0.02878 -0.00342 0.00122 66 3S -0.01810 0.01196 0.03612 -0.01054 0.00040 67 3PX -0.02875 -0.01829 -0.02593 0.00304 0.00451 68 3PY -0.02610 -0.02869 -0.03781 0.01586 -0.00085 69 3PZ 0.00356 0.01454 0.01199 -0.00279 0.00083 70 4XX -0.00013 -0.00377 0.00043 -0.00041 0.00013 71 4YY 0.00724 0.00436 -0.00149 -0.00158 -0.00040 72 4ZZ -0.00469 -0.00203 -0.00199 0.00306 0.00027 73 4XY 0.00926 0.00106 0.00474 -0.00241 0.00011 74 4XZ -0.00348 0.00052 -0.00248 -0.00220 0.00022 75 4YZ -0.00371 -0.00223 -0.00138 -0.00297 0.00046 76 6 C 1S 0.00356 0.00080 0.00685 -0.00093 0.00107 77 2S -0.01839 -0.00041 -0.01936 0.00620 -0.00216 78 2PX 0.03089 0.00912 -0.00145 0.00093 -0.00235 79 2PY 0.06290 0.01692 0.04199 -0.02116 0.00535 80 2PZ 0.00407 -0.01506 -0.00252 -0.00723 -0.00238 81 3S -0.02826 0.01510 -0.03291 0.00064 -0.00257 82 3PX 0.01495 0.00462 -0.00560 0.00603 -0.00127 83 3PY 0.03290 0.00551 0.02637 -0.00808 0.00205 84 3PZ -0.00070 -0.00616 -0.00799 -0.00659 -0.00105 85 4XX -0.00262 -0.00129 -0.00209 0.00106 0.00014 86 4YY 0.00519 0.00153 0.00411 -0.00127 -0.00019 87 4ZZ -0.00041 0.00010 -0.00009 0.00020 0.00019 88 4XY 0.00342 0.00135 0.00273 -0.00098 0.00011 89 4XZ 0.00059 0.00096 0.00006 0.00008 0.00002 90 4YZ 0.00070 -0.00022 -0.00041 -0.00011 0.00010 91 7 H 1S -0.03829 0.00934 0.00488 0.00756 0.00438 92 2S -0.03456 0.01841 0.01166 0.00853 0.00216 93 3PX 0.00083 -0.00210 -0.00047 -0.00072 0.00017 94 3PY -0.00132 0.00035 0.00001 0.00022 0.00027 95 3PZ 0.00152 -0.00142 -0.00037 -0.00067 0.00011 96 8 H 1S -0.01926 0.00719 -0.00350 -0.00849 -0.00108 97 2S -0.02164 0.00221 -0.00466 -0.00243 -0.00199 98 3PX -0.00093 0.00096 0.00014 0.00023 0.00005 99 3PY 0.00031 -0.00026 0.00015 -0.00029 -0.00009 100 3PZ 0.00013 0.00006 0.00034 0.00040 -0.00001 101 9 H 1S 0.03268 -0.02761 -0.00933 -0.00894 -0.00057 102 2S 0.03823 -0.04084 -0.00406 -0.00958 -0.00024 103 3PX 0.00020 0.00034 -0.00014 0.00035 0.00002 104 3PY 0.00042 -0.00050 0.00032 -0.00020 -0.00002 105 3PZ 0.00048 -0.00056 -0.00028 -0.00047 -0.00002 106 10 H 1S -0.01280 0.00818 -0.00556 0.00514 0.00127 107 2S -0.00823 0.00427 -0.00389 0.00173 0.00188 108 3PX 0.00047 0.00021 0.00005 -0.00005 -0.00003 109 3PY 0.00128 0.00040 0.00097 -0.00062 0.00012 110 3PZ -0.00074 0.00018 -0.00053 0.00024 0.00000 111 11 H 1S 0.00491 -0.00872 -0.00047 -0.00964 0.00085 112 2S 0.01013 -0.01270 -0.00034 -0.00761 0.00117 113 3PX -0.00024 -0.00052 -0.00027 0.00005 0.00000 114 3PY 0.00033 0.00002 -0.00033 -0.00051 0.00003 115 3PZ 0.00038 0.00029 0.00015 0.00030 -0.00003 116 12 H 1S 0.09256 -0.02415 0.00404 0.11106 -0.00812 117 2S 0.02462 -0.02284 0.00397 0.10677 -0.00706 118 3PX 0.00132 0.00283 -0.00007 0.00100 -0.00022 119 3PY 0.00031 -0.00012 0.00307 0.00005 0.00000 120 3PZ -0.00881 0.00112 -0.00011 -0.00285 0.00031 121 13 H 1S 0.08615 0.05794 -0.09309 -0.02271 -0.00332 122 2S 0.02120 0.05693 -0.09004 -0.01941 -0.00198 123 3PX -0.00427 0.00141 0.00258 0.00063 0.00004 124 3PY 0.00738 0.00256 -0.00124 -0.00103 -0.00020 125 3PZ 0.00160 0.00056 -0.00097 0.00288 -0.00022 126 14 H 1S -0.02692 -0.02348 -0.00667 0.00605 0.00298 127 2S -0.02445 -0.03153 -0.00743 0.01760 0.00212 128 3PX -0.00054 -0.00057 -0.00078 0.00048 0.00007 129 3PY -0.00191 -0.00159 -0.00151 0.00110 0.00001 130 3PZ -0.00060 -0.00016 0.00031 -0.00041 0.00018 131 15 H 1S -0.03801 -0.00883 -0.01323 -0.00297 0.00504 132 2S -0.03677 -0.01684 -0.02206 -0.00813 0.00518 133 3PX -0.00030 -0.00093 -0.00085 -0.00004 0.00005 134 3PY -0.00094 -0.00122 -0.00171 -0.00003 -0.00004 135 3PZ 0.00169 0.00075 0.00080 0.00014 -0.00018 136 16 H 1S 0.04526 0.01435 0.02398 -0.01204 0.00075 137 2S 0.05036 0.01617 0.03558 -0.01558 0.00111 138 3PX -0.00074 -0.00019 -0.00066 0.00038 -0.00005 139 3PY -0.00023 -0.00002 0.00044 0.00004 0.00004 140 3PZ -0.00041 -0.00054 -0.00038 0.00005 -0.00005 141 17 H 1S 0.00590 0.00956 -0.00402 0.00463 -0.00036 142 2S 0.01128 0.00923 -0.00015 0.00471 -0.00072 143 3PX -0.00036 0.00003 -0.00024 -0.00012 0.00005 144 3PY 0.00005 -0.00025 0.00001 -0.00017 0.00002 145 3PZ 0.00031 0.00001 -0.00002 -0.00021 0.00000 146 18 H 1S -0.03659 0.02087 0.00402 0.01792 -0.00364 147 2S -0.03896 0.02017 0.00174 0.03456 -0.00566 148 3PX 0.00190 -0.00179 -0.00001 -0.00172 0.00004 149 3PY 0.00039 0.00011 -0.00009 0.00007 0.00000 150 3PZ -0.00053 -0.00023 0.00018 -0.00054 0.00010 56 57 58 59 60 56 4YY 0.00133 57 4ZZ -0.00050 0.00169 58 4XY -0.00011 0.00002 0.00117 59 4XZ -0.00020 -0.00017 0.00000 0.00073 60 4YZ 0.00003 -0.00004 -0.00020 0.00012 0.00036 61 5 C 1S -0.00341 0.00207 -0.00490 0.00130 0.00220 62 2S 0.00587 -0.00486 0.00914 -0.00250 -0.00411 63 2PX -0.00854 0.00566 -0.00149 0.00121 0.00475 64 2PY 0.00408 0.00550 -0.00955 0.00452 0.00401 65 2PZ 0.00406 -0.00734 0.00443 0.00656 0.00617 66 3S 0.00599 -0.00444 0.01053 -0.00244 -0.00414 67 3PX -0.00373 0.00173 -0.00133 0.00070 0.00203 68 3PY 0.00076 0.00255 -0.00425 0.00248 0.00156 69 3PZ 0.00218 -0.00352 0.00225 0.00273 0.00283 70 4XX -0.00035 0.00013 -0.00007 0.00027 0.00000 71 4YY 0.00039 -0.00044 -0.00046 -0.00013 0.00008 72 4ZZ -0.00053 0.00061 -0.00012 0.00002 0.00024 73 4XY -0.00032 -0.00045 0.00046 0.00020 -0.00003 74 4XZ 0.00050 -0.00050 -0.00016 0.00057 0.00039 75 4YZ -0.00013 -0.00011 -0.00005 0.00023 0.00009 76 6 C 1S -0.00165 -0.00017 0.00063 0.00015 0.00017 77 2S 0.00344 0.00051 -0.00146 -0.00045 -0.00026 78 2PX 0.00364 -0.00023 -0.00165 -0.00043 -0.00115 79 2PY -0.00885 0.00017 0.00298 0.00035 0.00178 80 2PZ 0.00213 -0.00012 -0.00115 -0.00057 -0.00065 81 3S 0.00522 -0.00049 -0.00347 -0.00056 0.00069 82 3PX 0.00155 0.00008 -0.00139 -0.00094 -0.00023 83 3PY -0.00411 0.00014 0.00277 0.00003 0.00040 84 3PZ 0.00125 -0.00020 -0.00098 0.00009 0.00010 85 4XX -0.00019 0.00019 -0.00011 -0.00002 0.00010 86 4YY 0.00009 -0.00017 0.00029 -0.00016 -0.00033 87 4ZZ -0.00017 -0.00003 0.00009 0.00014 0.00023 88 4XY -0.00029 -0.00008 0.00001 0.00006 0.00011 89 4XZ 0.00016 -0.00014 0.00006 0.00017 0.00010 90 4YZ -0.00033 0.00023 -0.00011 -0.00010 -0.00004 91 7 H 1S 0.00163 -0.00289 0.00712 -0.00065 0.00144 92 2S 0.00323 -0.00305 0.00729 -0.00258 0.00084 93 3PX -0.00019 -0.00003 0.00013 0.00023 0.00007 94 3PY 0.00000 -0.00012 0.00010 0.00007 0.00002 95 3PZ -0.00005 -0.00018 -0.00010 -0.00001 -0.00001 96 8 H 1S -0.00005 0.00169 0.00019 0.00006 0.00041 97 2S -0.00087 0.00330 0.00040 0.00053 0.00044 98 3PX 0.00004 -0.00003 -0.00010 -0.00005 -0.00001 99 3PY -0.00003 0.00007 0.00009 0.00004 0.00004 100 3PZ -0.00001 0.00000 0.00001 0.00000 0.00000 101 9 H 1S -0.00086 0.00021 0.00204 0.00049 0.00026 102 2S -0.00216 0.00049 0.00310 0.00105 0.00033 103 3PX 0.00004 -0.00003 -0.00006 -0.00003 -0.00002 104 3PY -0.00003 -0.00002 0.00011 0.00004 0.00002 105 3PZ -0.00001 0.00001 0.00007 0.00001 0.00002 106 10 H 1S -0.00031 -0.00015 0.00052 0.00087 0.00105 107 2S -0.00086 -0.00048 0.00087 0.00171 0.00173 108 3PX 0.00005 0.00000 -0.00003 -0.00003 -0.00004 109 3PY -0.00011 -0.00008 0.00009 0.00002 0.00004 110 3PZ 0.00005 0.00001 -0.00001 0.00001 0.00001 111 11 H 1S 0.00001 -0.00039 -0.00053 0.00005 0.00083 112 2S -0.00068 -0.00024 0.00013 0.00060 0.00108 113 3PX -0.00002 0.00001 0.00000 0.00001 0.00001 114 3PY 0.00003 -0.00006 -0.00002 0.00003 -0.00003 115 3PZ -0.00002 0.00002 0.00003 0.00001 -0.00004 116 12 H 1S -0.00924 0.01187 0.00003 -0.00444 0.00014 117 2S -0.00837 0.01439 0.00021 -0.00443 -0.00021 118 3PX 0.00019 -0.00004 -0.00001 -0.00018 0.00003 119 3PY -0.00006 0.00002 0.00032 0.00003 -0.00011 120 3PZ 0.00040 -0.00014 0.00001 0.00009 -0.00001 121 13 H 1S 0.00594 -0.00834 -0.01012 -0.00208 0.00404 122 2S 0.00771 -0.00715 -0.01043 -0.00198 0.00381 123 3PX 0.00012 0.00013 0.00023 -0.00015 -0.00013 124 3PY 0.00010 -0.00039 -0.00013 -0.00012 0.00005 125 3PZ -0.00008 0.00023 -0.00013 -0.00017 0.00005 126 14 H 1S -0.00502 0.00481 0.00228 -0.00471 -0.00357 127 2S -0.00711 0.00718 0.00082 -0.00420 -0.00268 128 3PX -0.00008 0.00002 -0.00014 0.00019 0.00022 129 3PY -0.00002 0.00018 -0.00009 0.00001 0.00001 130 3PZ -0.00005 -0.00004 0.00024 -0.00008 -0.00007 131 15 H 1S 0.00134 -0.00309 0.00330 0.00461 0.00427 132 2S -0.00006 -0.00241 0.00083 0.00585 0.00496 133 3PX -0.00025 0.00019 -0.00020 -0.00006 -0.00003 134 3PY 0.00005 0.00006 -0.00025 0.00007 0.00003 135 3PZ -0.00003 0.00004 -0.00014 -0.00003 -0.00002 136 16 H 1S -0.00207 -0.00015 0.00085 -0.00049 -0.00010 137 2S -0.00258 -0.00066 0.00150 -0.00050 -0.00071 138 3PX 0.00011 -0.00001 -0.00006 0.00003 0.00001 139 3PY -0.00008 -0.00001 0.00007 0.00000 -0.00001 140 3PZ 0.00004 0.00002 -0.00004 0.00000 -0.00001 141 17 H 1S 0.00044 0.00024 -0.00020 0.00019 -0.00096 142 2S 0.00092 -0.00022 -0.00065 0.00037 -0.00143 143 3PX -0.00004 0.00001 -0.00003 0.00000 0.00000 144 3PY -0.00002 -0.00001 -0.00003 0.00000 0.00000 145 3PZ 0.00004 -0.00002 -0.00003 0.00000 0.00000 146 18 H 1S -0.00221 0.00897 0.00000 0.00388 0.00024 147 2S -0.00245 0.01100 -0.00019 0.00132 0.00020 148 3PX -0.00012 -0.00009 -0.00001 0.00013 -0.00002 149 3PY -0.00002 0.00002 -0.00021 0.00001 -0.00005 150 3PZ -0.00017 0.00015 0.00001 0.00033 0.00000 61 62 63 64 65 61 5 C 1S 2.05158 62 2S -0.05578 0.31056 63 2PX 0.00213 -0.00867 0.38924 64 2PY 0.00001 -0.00002 0.00007 0.38914 65 2PZ 0.00000 0.00002 0.00004 0.00237 0.39077 66 3S -0.18321 0.28019 -0.02826 -0.00012 0.00000 67 3PX 0.00561 -0.00428 0.16961 0.00007 0.00006 68 3PY 0.00000 0.00000 0.00004 0.16286 0.00850 69 3PZ 0.00002 -0.00002 -0.00001 -0.00141 0.17009 70 4XX -0.01431 -0.00701 0.00028 0.00010 0.00009 71 4YY -0.01438 -0.00708 -0.01237 -0.00004 0.00006 72 4ZZ -0.01352 -0.00780 0.01432 -0.00005 -0.00016 73 4XY 0.00000 -0.00001 0.00012 -0.01394 0.00955 74 4XZ 0.00000 -0.00001 0.00011 0.01021 0.01709 75 4YZ 0.00034 -0.00022 0.00999 0.00008 -0.00006 76 6 C 1S 0.01109 -0.02086 0.03940 -0.05119 0.01443 77 2S -0.02036 0.03270 -0.08091 0.10411 -0.03124 78 2PX -0.03468 0.07303 -0.09376 0.14412 -0.04541 79 2PY 0.05361 -0.10810 0.15038 -0.19969 0.05745 80 2PZ -0.01692 0.03534 -0.04306 0.06500 -0.01353 81 3S 0.00465 0.00688 -0.08620 0.10756 -0.02263 82 3PX -0.00493 0.01720 -0.04102 0.06192 -0.03076 83 3PY 0.01122 -0.03163 0.05712 -0.09594 0.02818 84 3PZ -0.00429 0.01182 -0.01419 0.03612 -0.00333 85 4XX -0.00058 0.00004 0.00979 0.00111 -0.00123 86 4YY -0.00340 0.00584 -0.00855 -0.00412 -0.00400 87 4ZZ 0.00208 -0.00489 0.00571 -0.00556 0.00725 88 4XY 0.00492 -0.00918 0.00163 -0.00955 0.00437 89 4XZ -0.00128 0.00247 -0.00121 0.00446 0.00661 90 4YZ 0.00216 -0.00404 0.00469 -0.00394 -0.00625 91 7 H 1S -0.00832 0.01831 -0.02344 -0.02829 0.00432 92 2S -0.01015 0.02421 -0.04836 -0.04319 0.00040 93 3PX 0.00035 -0.00062 0.00126 0.00112 -0.00012 94 3PY -0.00006 0.00024 -0.00024 -0.00028 0.00014 95 3PZ 0.00012 -0.00028 0.00083 0.00079 -0.00020 96 8 H 1S -0.00028 -0.00029 -0.00156 0.00275 0.00215 97 2S 0.00023 -0.00274 0.00426 0.00743 0.00113 98 3PX 0.00015 -0.00007 0.00014 0.00011 -0.00003 99 3PY 0.00004 -0.00012 0.00004 -0.00008 0.00026 100 3PZ 0.00009 -0.00003 0.00013 -0.00008 -0.00001 101 9 H 1S -0.00027 -0.00030 -0.00147 -0.00270 -0.00211 102 2S 0.00025 -0.00276 0.00444 -0.00716 -0.00110 103 3PX 0.00015 -0.00007 0.00014 -0.00011 0.00003 104 3PY -0.00004 0.00012 -0.00004 -0.00008 0.00026 105 3PZ -0.00009 0.00003 -0.00012 -0.00008 -0.00001 106 10 H 1S 0.00803 -0.02092 0.01405 -0.01772 0.02884 107 2S 0.01176 -0.02606 0.03870 -0.02864 0.06013 108 3PX -0.00046 0.00105 -0.00197 0.00207 -0.00179 109 3PY 0.00064 -0.00141 0.00239 -0.00361 0.00235 110 3PZ -0.00006 0.00001 -0.00116 0.00124 -0.00018 111 11 H 1S 0.00478 -0.01083 0.01340 -0.01226 -0.00089 112 2S 0.00558 -0.01213 0.02310 -0.01360 0.01530 113 3PX -0.00007 -0.00013 0.00068 -0.00005 0.00059 114 3PY -0.00009 0.00028 -0.00078 0.00056 -0.00010 115 3PZ -0.00025 0.00048 -0.00076 0.00043 0.00004 116 12 H 1S 0.00803 -0.02093 0.01397 0.01760 -0.02886 117 2S 0.01177 -0.02609 0.03863 0.02843 -0.06032 118 3PX -0.00046 0.00105 -0.00196 -0.00207 0.00179 119 3PY -0.00064 0.00142 -0.00238 -0.00361 0.00237 120 3PZ 0.00006 -0.00002 0.00116 0.00126 -0.00020 121 13 H 1S 0.00853 -0.01871 0.00210 0.03454 0.00217 122 2S 0.01060 -0.02083 0.00560 0.06953 0.00266 123 3PX -0.00057 0.00124 -0.00101 -0.00325 -0.00010 124 3PY -0.00062 0.00118 -0.00194 -0.00443 0.00075 125 3PZ 0.00030 -0.00060 0.00044 0.00153 -0.00034 126 14 H 1S -0.05225 0.10087 0.15180 -0.06184 -0.20578 127 2S -0.01148 0.03013 0.14814 -0.06239 -0.19797 128 3PX 0.00309 -0.00582 0.00199 0.00205 0.00668 129 3PY -0.00127 0.00215 0.00194 0.00613 -0.00239 130 3PZ -0.00429 0.00734 0.00651 -0.00241 -0.00122 131 15 H 1S -0.05223 0.10082 0.15328 0.06220 0.20464 132 2S -0.01148 0.03010 0.14963 0.06284 0.19687 133 3PX 0.00312 -0.00587 0.00190 -0.00207 -0.00670 134 3PY 0.00128 -0.00216 -0.00196 0.00612 -0.00240 135 3PZ 0.00426 -0.00729 -0.00653 -0.00241 -0.00112 136 16 H 1S 0.00853 -0.01875 0.00224 -0.03452 -0.00245 137 2S 0.01062 -0.02092 0.00593 -0.06947 -0.00318 138 3PX -0.00057 0.00124 -0.00102 0.00327 0.00012 139 3PY 0.00062 -0.00118 0.00197 -0.00442 0.00072 140 3PZ -0.00030 0.00060 -0.00044 0.00151 -0.00032 141 17 H 1S -0.00833 0.01829 -0.02360 0.02825 -0.00426 142 2S -0.01015 0.02415 -0.04855 0.04298 -0.00034 143 3PX 0.00035 -0.00061 0.00126 -0.00111 0.00012 144 3PY 0.00006 -0.00024 0.00025 -0.00029 0.00014 145 3PZ -0.00012 0.00028 -0.00083 0.00079 -0.00019 146 18 H 1S 0.00486 -0.01105 0.01347 0.01254 0.00093 147 2S 0.00566 -0.01235 0.02322 0.01396 -0.01538 148 3PX -0.00007 -0.00012 0.00067 0.00004 -0.00061 149 3PY 0.00008 -0.00028 0.00077 0.00056 -0.00012 150 3PZ 0.00025 -0.00049 0.00076 0.00043 0.00004 66 67 68 69 70 66 3S 0.28174 67 3PX -0.01778 0.07634 68 3PY 0.00000 0.00000 0.07348 69 3PZ -0.00001 0.00002 0.00016 0.07546 70 4XX -0.00506 0.00029 0.00004 0.00004 0.00063 71 4YY -0.00644 -0.00493 -0.00002 0.00003 -0.00007 72 4ZZ -0.00624 0.00582 -0.00002 -0.00007 0.00029 73 4XY 0.00000 0.00005 -0.00467 0.00388 0.00000 74 4XZ -0.00001 0.00005 0.00443 0.00751 0.00001 75 4YZ -0.00040 0.00457 0.00003 -0.00003 0.00015 76 6 C 1S 0.00893 0.00813 -0.00830 0.00261 -0.00034 77 2S 0.00779 -0.02722 0.02533 -0.00768 0.00009 78 2PX 0.06142 -0.04327 0.07183 -0.02462 -0.00881 79 2PY -0.12446 0.07047 -0.07969 0.02412 -0.00105 80 2PZ 0.03259 -0.01101 0.02872 -0.00940 0.00092 81 3S -0.01811 -0.02891 0.02599 -0.00331 -0.00007 82 3PX 0.01194 -0.01842 0.02865 -0.01440 -0.00376 83 3PY -0.03602 0.02593 -0.03777 0.01170 -0.00049 84 3PZ 0.01038 -0.00300 0.01562 -0.00281 0.00042 85 4XX 0.00048 0.00449 0.00091 -0.00084 0.00013 86 4YY 0.00596 -0.00374 -0.00079 -0.00215 -0.00035 87 4ZZ -0.00447 0.00177 -0.00256 0.00348 0.00013 88 4XY -0.01057 0.00139 -0.00426 0.00222 0.00007 89 4XZ 0.00241 -0.00070 0.00245 0.00275 -0.00026 90 4YZ -0.00408 0.00200 -0.00152 -0.00287 -0.00001 91 7 H 1S 0.04574 -0.01594 -0.02777 0.01239 -0.00157 92 2S 0.05080 -0.02646 -0.03531 0.01110 -0.00185 93 3PX -0.00028 0.00053 0.00042 0.00010 0.00009 94 3PY 0.00089 -0.00017 -0.00044 0.00026 -0.00003 95 3PZ -0.00027 0.00057 0.00041 -0.00014 0.00007 96 8 H 1S 0.00756 -0.00577 0.00558 -0.00253 0.00069 97 2S 0.00545 -0.00394 0.00836 -0.00365 0.00136 98 3PX -0.00034 0.00020 0.00016 -0.00010 -0.00004 99 3PY -0.00026 -0.00006 0.00002 0.00017 -0.00001 100 3PZ -0.00041 0.00023 -0.00008 0.00005 -0.00003 101 9 H 1S 0.00736 -0.00561 -0.00550 0.00254 0.00069 102 2S 0.00521 -0.00371 -0.00815 0.00364 0.00137 103 3PX -0.00035 0.00020 -0.00016 0.00010 -0.00004 104 3PY 0.00025 0.00006 0.00002 0.00017 0.00001 105 3PZ 0.00041 -0.00023 -0.00007 0.00006 0.00003 106 10 H 1S -0.02825 0.00359 -0.01662 0.01797 0.00049 107 2S -0.02970 0.01180 -0.01728 0.03054 0.00052 108 3PX 0.00068 -0.00090 0.00091 -0.00080 -0.00015 109 3PY -0.00171 0.00118 -0.00146 0.00103 -0.00003 110 3PZ -0.00070 -0.00035 -0.00014 0.00020 0.00004 111 11 H 1S -0.02480 0.00162 -0.01273 0.00335 -0.00033 112 2S -0.02457 0.00443 -0.01278 0.01103 -0.00040 113 3PX -0.00031 0.00042 -0.00030 0.00036 0.00011 114 3PY 0.00101 -0.00053 0.00051 -0.00026 -0.00002 115 3PZ 0.00096 -0.00034 0.00051 -0.00009 -0.00005 116 12 H 1S -0.02828 0.00347 0.01668 -0.01795 0.00047 117 2S -0.02972 0.01166 0.01730 -0.03057 0.00049 118 3PX 0.00067 -0.00089 -0.00091 0.00080 -0.00015 119 3PY 0.00172 -0.00118 -0.00147 0.00105 0.00003 120 3PZ 0.00069 0.00036 -0.00014 0.00019 -0.00004 121 13 H 1S -0.04233 0.00809 0.01494 0.00096 -0.00334 122 2S -0.03949 0.00885 0.02585 0.00215 -0.00314 123 3PX 0.00175 -0.00066 -0.00170 0.00006 -0.00006 124 3PY 0.00010 -0.00055 -0.00160 0.00027 -0.00013 125 3PZ -0.00095 0.00018 0.00075 -0.00025 -0.00006 126 14 H 1S 0.08583 0.06584 -0.02987 -0.08938 -0.00149 127 2S 0.01919 0.06434 -0.03018 -0.08600 0.00035 128 3PX -0.00543 0.00090 0.00098 0.00289 0.00014 129 3PY 0.00196 0.00077 0.00257 -0.00109 -0.00003 130 3PZ 0.00641 0.00286 -0.00103 -0.00052 -0.00013 131 15 H 1S 0.08568 0.06655 0.03004 0.08883 -0.00135 132 2S 0.01906 0.06507 0.03040 0.08547 0.00051 133 3PX -0.00547 0.00086 -0.00099 -0.00290 0.00014 134 3PY -0.00198 -0.00078 0.00256 -0.00109 0.00004 135 3PZ -0.00637 -0.00287 -0.00103 -0.00047 0.00012 136 16 H 1S -0.04226 0.00803 -0.01505 -0.00114 -0.00337 137 2S -0.03946 0.00885 -0.02595 -0.00242 -0.00320 138 3PX 0.00175 -0.00066 0.00171 -0.00005 -0.00006 139 3PY -0.00011 0.00056 -0.00159 0.00027 0.00013 140 3PZ 0.00096 -0.00018 0.00075 -0.00024 0.00006 141 17 H 1S 0.04599 -0.01621 0.02782 -0.01228 -0.00156 142 2S 0.05101 -0.02676 0.03528 -0.01098 -0.00183 143 3PX -0.00026 0.00053 -0.00041 -0.00010 0.00009 144 3PY -0.00089 0.00018 -0.00045 0.00026 0.00003 145 3PZ 0.00028 -0.00057 0.00041 -0.00014 -0.00007 146 18 H 1S -0.02493 0.00142 0.01294 -0.00339 -0.00032 147 2S -0.02469 0.00425 0.01304 -0.01111 -0.00040 148 3PX -0.00029 0.00041 0.00030 -0.00037 0.00011 149 3PY -0.00101 0.00053 0.00051 -0.00026 0.00002 150 3PZ -0.00096 0.00033 0.00051 -0.00009 0.00005 71 72 73 74 75 71 4YY 0.00137 72 4ZZ -0.00036 0.00098 73 4XY 0.00000 0.00000 0.00104 74 4XZ 0.00000 -0.00001 0.00008 0.00136 75 4YZ -0.00036 0.00020 0.00000 0.00000 0.00058 76 6 C 1S -0.00367 0.00208 0.00471 -0.00139 0.00214 77 2S 0.00596 -0.00473 -0.00896 0.00242 -0.00390 78 2PX 0.00874 -0.00536 -0.00123 0.00086 -0.00466 79 2PY 0.00461 0.00559 0.00972 -0.00488 0.00370 80 2PZ 0.00326 -0.00715 -0.00489 -0.00653 0.00622 81 3S 0.00722 -0.00475 -0.00931 0.00345 -0.00364 82 3PX 0.00435 -0.00203 -0.00113 -0.00051 -0.00219 83 3PY 0.00151 0.00202 0.00476 -0.00247 0.00134 84 3PZ 0.00154 -0.00302 -0.00239 -0.00224 0.00300 85 4XX -0.00040 0.00027 -0.00011 -0.00021 0.00046 86 4YY 0.00040 -0.00052 0.00032 -0.00050 -0.00012 87 4ZZ -0.00044 0.00060 0.00045 0.00050 -0.00012 88 4XY 0.00045 0.00013 0.00045 -0.00017 0.00005 89 4XZ 0.00014 -0.00003 0.00020 0.00057 -0.00023 90 4YZ 0.00008 0.00023 0.00003 -0.00040 0.00009 91 7 H 1S 0.00057 -0.00064 -0.00075 -0.00125 -0.00125 92 2S 0.00119 -0.00162 -0.00082 -0.00190 -0.00201 93 3PX -0.00006 0.00004 0.00003 0.00003 0.00008 94 3PY 0.00001 0.00000 -0.00002 -0.00001 -0.00002 95 3PZ -0.00003 0.00000 0.00002 0.00003 0.00005 96 8 H 1S -0.00050 0.00005 -0.00071 0.00044 0.00044 97 2S -0.00155 0.00058 -0.00113 0.00052 0.00057 98 3PX 0.00004 0.00001 -0.00001 0.00000 -0.00002 99 3PY 0.00001 0.00001 0.00005 0.00002 0.00000 100 3PZ 0.00001 0.00001 0.00001 -0.00001 -0.00002 101 9 H 1S -0.00051 0.00006 0.00072 -0.00043 0.00044 102 2S -0.00156 0.00059 0.00114 -0.00050 0.00057 103 3PX 0.00004 0.00001 0.00001 0.00000 -0.00002 104 3PY 0.00000 -0.00001 0.00005 0.00002 0.00000 105 3PZ -0.00001 -0.00001 0.00001 -0.00001 0.00002 106 10 H 1S -0.00129 0.00388 0.00066 0.00640 -0.00483 107 2S -0.00297 0.00504 0.00288 0.00707 -0.00350 108 3PX 0.00017 -0.00008 -0.00005 0.00001 -0.00013 109 3PY 0.00010 0.00006 0.00021 -0.00003 0.00007 110 3PZ 0.00008 0.00001 -0.00018 0.00020 -0.00020 111 11 H 1S -0.00086 0.00159 0.00054 -0.00018 -0.00005 112 2S -0.00154 0.00250 0.00158 0.00122 -0.00060 113 3PX -0.00006 -0.00002 -0.00008 -0.00004 0.00010 114 3PY 0.00003 -0.00004 0.00001 0.00005 0.00000 115 3PZ 0.00004 -0.00003 0.00005 0.00005 -0.00006 116 12 H 1S -0.00136 0.00397 -0.00065 -0.00639 -0.00479 117 2S -0.00305 0.00515 -0.00285 -0.00706 -0.00343 118 3PX 0.00017 -0.00008 0.00004 -0.00001 -0.00014 119 3PY -0.00010 -0.00006 0.00021 -0.00003 -0.00007 120 3PZ -0.00008 -0.00001 -0.00018 0.00020 0.00020 121 13 H 1S 0.00861 -0.00205 -0.00169 0.00330 -0.00037 122 2S 0.00721 -0.00163 -0.00392 0.00430 0.00024 123 3PX -0.00011 0.00000 0.00001 -0.00013 -0.00004 124 3PY 0.00034 -0.00018 0.00022 -0.00004 -0.00009 125 3PZ 0.00005 0.00009 -0.00009 -0.00009 -0.00013 126 14 H 1S -0.00772 0.00351 -0.00305 -0.01145 0.00407 127 2S -0.00667 0.00499 -0.00311 -0.01203 0.00401 128 3PX 0.00004 0.00019 0.00009 0.00033 0.00006 129 3PY -0.00015 0.00006 -0.00026 0.00005 0.00001 130 3PZ -0.00036 0.00007 0.00005 -0.00012 0.00019 131 15 H 1S -0.00771 0.00336 0.00311 0.01148 0.00407 132 2S -0.00666 0.00484 0.00317 0.01206 0.00400 133 3PX 0.00004 0.00020 -0.00009 -0.00033 0.00006 134 3PY 0.00015 -0.00006 -0.00026 0.00005 0.00000 135 3PZ 0.00036 -0.00007 0.00005 -0.00012 -0.00019 136 16 H 1S 0.00861 -0.00203 0.00162 -0.00334 -0.00031 137 2S 0.00722 -0.00158 0.00385 -0.00434 0.00027 138 3PX -0.00011 0.00000 -0.00001 0.00013 -0.00004 139 3PY -0.00033 0.00018 0.00022 -0.00004 0.00009 140 3PZ -0.00006 -0.00008 -0.00009 -0.00009 0.00013 141 17 H 1S 0.00059 -0.00066 0.00072 0.00122 -0.00123 142 2S 0.00121 -0.00165 0.00078 0.00185 -0.00199 143 3PX -0.00006 0.00004 -0.00003 -0.00003 0.00008 144 3PY -0.00001 0.00000 -0.00002 -0.00001 0.00002 145 3PZ 0.00003 0.00000 0.00002 0.00003 -0.00005 146 18 H 1S -0.00087 0.00160 -0.00053 0.00022 -0.00002 147 2S -0.00156 0.00253 -0.00157 -0.00117 -0.00056 148 3PX -0.00005 -0.00002 0.00008 0.00004 0.00010 149 3PY -0.00003 0.00004 0.00001 0.00005 0.00000 150 3PZ -0.00004 0.00003 0.00005 0.00005 0.00007 76 77 78 79 80 76 6 C 1S 2.05178 77 2S -0.05509 0.30955 78 2PX 0.00044 -0.00161 0.39086 79 2PY 0.00139 -0.00540 0.00127 0.39052 80 2PZ -0.00131 0.00626 -0.00023 0.00181 0.38852 81 3S -0.18740 0.28099 -0.00847 -0.01876 0.00784 82 3PX 0.00292 -0.00113 0.16550 0.00084 0.00552 83 3PY 0.00643 -0.00345 0.00009 0.16634 0.00223 84 3PZ -0.00352 0.00331 -0.00180 -0.00246 0.16925 85 4XX -0.01419 -0.00720 -0.00705 -0.00004 0.00924 86 4YY -0.01402 -0.00700 0.01456 0.00237 0.00723 87 4ZZ -0.01359 -0.00784 -0.00669 -0.00055 -0.01835 88 4XY 0.00025 0.00007 -0.00027 0.01628 0.00020 89 4XZ 0.00025 -0.00012 0.01028 0.00000 -0.00819 90 4YZ 0.00036 -0.00028 0.00023 0.00795 -0.00089 91 7 H 1S -0.00236 0.00628 -0.00163 -0.00514 -0.00398 92 2S -0.00352 0.01047 -0.00456 -0.01512 -0.00317 93 3PX 0.00011 -0.00008 -0.00015 0.00027 0.00012 94 3PY 0.00012 -0.00008 0.00011 -0.00008 -0.00014 95 3PZ -0.00005 -0.00005 -0.00007 0.00004 -0.00032 96 8 H 1S -0.00724 0.01764 -0.03136 -0.00376 0.01125 97 2S -0.00956 0.02336 -0.05718 -0.01427 0.01194 98 3PX 0.00025 -0.00032 0.00100 0.00012 -0.00051 99 3PY 0.00022 -0.00044 0.00107 0.00037 -0.00064 100 3PZ 0.00013 -0.00044 0.00079 0.00006 -0.00058 101 9 H 1S 0.00163 -0.00079 0.00011 0.00341 0.00457 102 2S 0.00067 -0.00054 -0.01017 0.00524 -0.00643 103 3PX 0.00018 -0.00051 0.00112 0.00022 -0.00057 104 3PY 0.00003 -0.00030 0.00049 0.00016 -0.00046 105 3PZ 0.00003 0.00011 -0.00023 0.00008 0.00038 106 10 H 1S -0.05186 0.09970 -0.04669 -0.00403 -0.25785 107 2S -0.01066 0.02856 -0.04451 -0.00398 -0.24975 108 3PX -0.00105 0.00156 0.00664 0.00024 -0.00208 109 3PY -0.00022 -0.00014 0.00031 0.00714 0.00039 110 3PZ -0.00531 0.00945 -0.00231 0.00000 -0.00665 111 11 H 1S 0.00811 -0.02122 0.01496 -0.00045 -0.03178 112 2S 0.01224 -0.02692 0.02433 0.00359 -0.07646 113 3PX -0.00075 0.00169 -0.00395 0.00001 0.00354 114 3PY 0.00004 0.00001 0.00024 -0.00026 0.00009 115 3PZ 0.00024 -0.00042 0.00245 0.00004 -0.00193 116 12 H 1S 0.00071 0.00313 0.00133 0.00089 0.00154 117 2S -0.00088 0.00498 -0.00461 0.00028 0.00692 118 3PX -0.00007 -0.00001 0.00015 -0.00008 0.00009 119 3PY 0.00027 -0.00058 -0.00042 0.00132 -0.00080 120 3PZ -0.00014 0.00010 0.00003 -0.00050 0.00008 121 13 H 1S -0.00697 0.01415 0.01601 -0.02914 0.00681 122 2S -0.00878 0.01757 0.02037 -0.05170 0.01641 123 3PX 0.00022 -0.00047 -0.00034 0.00119 -0.00026 124 3PY 0.00025 -0.00042 -0.00030 0.00111 -0.00021 125 3PZ -0.00022 0.00034 0.00052 -0.00073 0.00027 126 14 H 1S 0.00846 -0.01950 -0.02331 0.02382 0.01354 127 2S 0.01142 -0.02252 -0.05020 0.04960 0.02483 128 3PX 0.00050 -0.00087 -0.00238 0.00266 -0.00026 129 3PY -0.00065 0.00134 0.00289 -0.00384 -0.00022 130 3PZ 0.00037 -0.00087 -0.00093 0.00116 0.00048 131 15 H 1S 0.00773 -0.02106 -0.02551 0.00993 -0.02260 132 2S 0.01057 -0.02451 -0.04916 0.02057 -0.05239 133 3PX 0.00052 -0.00085 -0.00231 0.00257 -0.00116 134 3PY -0.00073 0.00166 0.00328 -0.00284 0.00221 135 3PZ 0.00008 -0.00007 -0.00060 0.00114 -0.00078 136 16 H 1S -0.05263 0.10223 0.13249 0.21930 0.06050 137 2S -0.01328 0.03305 0.12896 0.21143 0.05528 138 3PX 0.00275 -0.00481 0.00336 -0.00592 -0.00161 139 3PY 0.00457 -0.00812 -0.00597 -0.00312 -0.00247 140 3PZ 0.00135 -0.00190 -0.00151 -0.00244 0.00648 141 17 H 1S 0.00826 -0.01852 0.02854 -0.01697 -0.00553 142 2S 0.01084 -0.02176 0.06082 -0.03360 -0.01100 143 3PX -0.00076 0.00142 -0.00499 0.00107 0.00192 144 3PY -0.00012 0.00036 0.00005 0.00011 -0.00018 145 3PZ 0.00054 -0.00108 0.00280 -0.00072 -0.00121 146 18 H 1S 0.00062 -0.00248 -0.00164 0.00467 0.01139 147 2S -0.00188 0.00255 -0.01184 0.00046 0.00846 148 3PX -0.00007 -0.00004 -0.00050 0.00041 -0.00028 149 3PY -0.00016 -0.00020 0.00023 -0.00008 -0.00115 150 3PZ 0.00016 -0.00045 0.00006 0.00058 0.00034 81 82 83 84 85 81 3S 0.28049 82 3PX -0.00492 0.07532 83 3PY -0.01213 -0.00148 0.07377 84 3PZ 0.00717 0.00087 -0.00105 0.07540 85 4XX -0.00589 -0.00261 -0.00022 0.00402 0.00112 86 4YY -0.00601 0.00592 0.00158 0.00279 0.00004 87 4ZZ -0.00602 -0.00287 -0.00040 -0.00781 -0.00025 88 4XY 0.00058 0.00049 0.00659 -0.00007 -0.00014 89 4XZ 0.00021 0.00353 0.00010 -0.00334 -0.00037 90 4YZ -0.00068 0.00026 0.00321 -0.00042 0.00005 91 7 H 1S 0.00599 0.00951 0.00404 -0.00453 -0.00036 92 2S 0.01137 0.00919 0.00020 -0.00460 -0.00073 93 3PX -0.00035 0.00003 0.00024 0.00013 0.00005 94 3PY -0.00006 0.00025 0.00002 -0.00017 -0.00002 95 3PZ -0.00031 -0.00001 -0.00003 -0.00021 0.00000 96 8 H 1S 0.03255 -0.02766 0.00923 0.00889 -0.00053 97 2S 0.03804 -0.04078 0.00387 0.00953 -0.00019 98 3PX 0.00019 0.00034 0.00014 -0.00035 0.00002 99 3PY -0.00041 0.00050 0.00033 -0.00020 0.00002 100 3PZ -0.00049 0.00056 -0.00028 -0.00047 0.00002 101 9 H 1S -0.01898 0.00700 0.00339 0.00858 -0.00108 102 2S -0.02136 0.00197 0.00450 0.00255 -0.00198 103 3PX -0.00093 0.00095 -0.00013 -0.00022 0.00005 104 3PY -0.00032 0.00027 0.00016 -0.00029 0.00009 105 3PZ -0.00012 -0.00007 0.00033 0.00040 0.00001 106 10 H 1S 0.09230 -0.02383 -0.00336 -0.11134 -0.00814 107 2S 0.02444 -0.02254 -0.00336 -0.10710 -0.00708 108 3PX 0.00129 0.00284 0.00008 -0.00099 -0.00022 109 3PY -0.00037 0.00013 0.00307 0.00008 0.00000 110 3PZ 0.00881 -0.00111 -0.00007 -0.00286 -0.00031 111 11 H 1S -0.03638 0.02081 -0.00414 -0.01794 -0.00362 112 2S -0.03878 0.02013 -0.00184 -0.03460 -0.00566 113 3PX 0.00190 -0.00179 -0.00001 0.00172 0.00004 114 3PY -0.00038 -0.00012 -0.00008 0.00007 0.00000 115 3PZ 0.00053 0.00022 0.00019 -0.00053 -0.00010 116 12 H 1S -0.01338 0.00794 0.00586 -0.00511 0.00125 117 2S -0.00887 0.00402 0.00431 -0.00165 0.00186 118 3PX 0.00048 0.00021 -0.00005 0.00005 -0.00003 119 3PY -0.00127 -0.00040 0.00097 -0.00061 -0.00013 120 3PZ 0.00076 -0.00018 -0.00054 0.00024 0.00001 121 13 H 1S 0.04561 0.01454 -0.02424 0.01183 0.00077 122 2S 0.05076 0.01639 -0.03591 0.01542 0.00114 123 3PX -0.00074 -0.00020 0.00066 -0.00038 -0.00005 124 3PY 0.00024 0.00002 0.00044 0.00003 -0.00004 125 3PZ 0.00040 0.00053 -0.00038 0.00005 0.00005 126 14 H 1S -0.03812 -0.00873 0.01326 0.00315 0.00501 127 2S -0.03688 -0.01665 0.02207 0.00838 0.00515 128 3PX -0.00031 -0.00094 0.00086 0.00004 0.00005 129 3PY 0.00094 0.00121 -0.00170 -0.00004 0.00004 130 3PZ -0.00169 -0.00074 0.00079 0.00015 0.00018 131 15 H 1S -0.02699 -0.02353 0.00653 -0.00605 0.00307 132 2S -0.02452 -0.03162 0.00731 -0.01751 0.00221 133 3PX -0.00054 -0.00057 0.00079 -0.00048 0.00006 134 3PY 0.00191 0.00159 -0.00150 0.00109 -0.00001 135 3PZ 0.00061 0.00016 0.00031 -0.00041 -0.00018 136 16 H 1S 0.08607 0.05762 0.09327 0.02343 -0.00341 137 2S 0.02115 0.05666 0.09024 0.02011 -0.00207 138 3PX -0.00424 0.00143 -0.00256 -0.00064 0.00004 139 3PY -0.00738 -0.00254 -0.00124 -0.00106 0.00020 140 3PZ -0.00165 -0.00058 -0.00101 0.00287 0.00022 141 17 H 1S -0.03853 0.00932 -0.00460 -0.00747 0.00447 142 2S -0.03481 0.01843 -0.01128 -0.00844 0.00224 143 3PX 0.00082 -0.00210 0.00045 0.00072 0.00017 144 3PY 0.00133 -0.00036 0.00000 0.00022 -0.00027 145 3PZ -0.00152 0.00142 -0.00036 -0.00066 -0.00011 146 18 H 1S 0.00471 -0.00886 0.00048 0.00958 0.00084 147 2S 0.00986 -0.01285 0.00038 0.00756 0.00117 148 3PX -0.00023 -0.00051 0.00028 -0.00004 0.00000 149 3PY -0.00033 -0.00002 -0.00033 -0.00051 -0.00003 150 3PZ -0.00038 -0.00029 0.00015 0.00030 0.00003 86 87 88 89 90 86 4YY 0.00133 87 4ZZ -0.00050 0.00169 88 4XY 0.00011 -0.00001 0.00117 89 4XZ 0.00020 0.00017 0.00000 0.00073 90 4YZ 0.00004 -0.00005 0.00020 -0.00012 0.00036 91 7 H 1S 0.00045 0.00024 0.00021 -0.00019 -0.00096 92 2S 0.00094 -0.00023 0.00065 -0.00037 -0.00143 93 3PX -0.00004 0.00001 0.00003 0.00000 0.00000 94 3PY 0.00002 0.00001 -0.00003 0.00000 0.00000 95 3PZ -0.00004 0.00002 -0.00003 0.00000 0.00000 96 8 H 1S -0.00087 0.00019 -0.00204 -0.00048 0.00024 97 2S -0.00217 0.00045 -0.00309 -0.00104 0.00029 98 3PX 0.00004 -0.00003 0.00006 0.00003 -0.00001 99 3PY 0.00003 0.00002 0.00011 0.00004 -0.00002 100 3PZ 0.00001 -0.00001 0.00007 0.00001 -0.00002 101 9 H 1S -0.00007 0.00170 -0.00021 -0.00008 0.00041 102 2S -0.00090 0.00331 -0.00043 -0.00056 0.00042 103 3PX 0.00004 -0.00003 0.00010 0.00005 -0.00001 104 3PY 0.00003 -0.00007 0.00009 0.00004 -0.00004 105 3PZ 0.00001 0.00000 0.00001 0.00000 0.00000 106 10 H 1S -0.00923 0.01189 -0.00004 0.00438 -0.00001 107 2S -0.00837 0.01441 -0.00022 0.00436 -0.00037 108 3PX 0.00019 -0.00004 0.00000 0.00018 0.00003 109 3PY 0.00006 -0.00002 0.00031 0.00003 0.00011 110 3PZ -0.00040 0.00014 0.00001 0.00009 0.00000 111 11 H 1S -0.00221 0.00896 -0.00004 -0.00393 0.00018 112 2S -0.00245 0.01101 0.00013 -0.00138 0.00012 113 3PX -0.00012 -0.00009 0.00001 -0.00013 -0.00002 114 3PY 0.00002 -0.00002 -0.00021 0.00001 0.00005 115 3PZ 0.00017 -0.00015 0.00001 0.00033 0.00000 116 12 H 1S -0.00030 -0.00013 -0.00049 -0.00087 0.00105 117 2S -0.00085 -0.00046 -0.00082 -0.00173 0.00174 118 3PX 0.00005 0.00000 0.00003 0.00003 -0.00004 119 3PY 0.00011 0.00008 0.00008 0.00002 -0.00004 120 3PZ -0.00005 -0.00001 -0.00001 0.00001 -0.00001 121 13 H 1S -0.00206 -0.00019 -0.00085 0.00047 -0.00009 122 2S -0.00257 -0.00071 -0.00150 0.00047 -0.00069 123 3PX 0.00011 -0.00001 0.00006 -0.00003 0.00001 124 3PY 0.00008 0.00001 0.00007 0.00000 0.00001 125 3PZ -0.00004 -0.00002 -0.00004 0.00000 0.00001 126 14 H 1S 0.00135 -0.00308 -0.00323 -0.00465 0.00430 127 2S -0.00002 -0.00242 -0.00075 -0.00586 0.00498 128 3PX -0.00025 0.00019 0.00020 0.00006 -0.00003 129 3PY -0.00005 -0.00006 -0.00025 0.00007 -0.00003 130 3PZ 0.00003 -0.00004 -0.00014 -0.00003 0.00003 131 15 H 1S -0.00503 0.00475 -0.00229 0.00467 -0.00359 132 2S -0.00712 0.00711 -0.00082 0.00415 -0.00273 133 3PX -0.00008 0.00003 0.00015 -0.00019 0.00022 134 3PY 0.00002 -0.00018 -0.00009 0.00001 -0.00001 135 3PZ 0.00005 0.00005 0.00024 -0.00007 0.00006 136 16 H 1S 0.00597 -0.00828 0.01006 0.00214 0.00418 137 2S 0.00775 -0.00709 0.01037 0.00204 0.00395 138 3PX 0.00012 0.00013 -0.00023 0.00015 -0.00013 139 3PY -0.00010 0.00040 -0.00013 -0.00012 -0.00005 140 3PZ 0.00008 -0.00023 -0.00013 -0.00017 -0.00005 141 17 H 1S 0.00159 -0.00293 -0.00710 0.00066 0.00143 142 2S 0.00319 -0.00308 -0.00729 0.00257 0.00085 143 3PX -0.00019 -0.00003 -0.00013 -0.00022 0.00007 144 3PY 0.00000 0.00012 0.00010 0.00007 -0.00002 145 3PZ 0.00005 0.00018 -0.00010 -0.00001 0.00001 146 18 H 1S -0.00001 -0.00038 0.00053 -0.00004 0.00084 147 2S -0.00070 -0.00024 -0.00012 -0.00060 0.00109 148 3PX -0.00002 0.00001 0.00000 -0.00001 0.00001 149 3PY -0.00003 0.00006 -0.00002 0.00003 0.00003 150 3PZ 0.00002 -0.00002 0.00003 0.00001 0.00004 91 92 93 94 95 91 7 H 1S 0.21617 92 2S 0.18888 0.18073 93 3PX 0.00410 0.00288 0.00021 94 3PY 0.00692 0.00487 0.00013 0.00035 95 3PZ -0.00163 -0.00128 -0.00003 -0.00005 0.00015 96 8 H 1S -0.02610 -0.03050 -0.00074 -0.00045 -0.00013 97 2S -0.03410 -0.03820 -0.00058 -0.00097 -0.00054 98 3PX -0.00031 -0.00055 -0.00005 0.00005 0.00002 99 3PY -0.00026 0.00022 0.00005 -0.00009 -0.00004 100 3PZ 0.00068 0.00091 0.00003 -0.00002 -0.00002 101 9 H 1S 0.00046 0.00654 0.00077 -0.00073 0.00037 102 2S 0.00647 0.01188 0.00130 -0.00093 0.00056 103 3PX -0.00006 0.00010 -0.00002 0.00002 0.00000 104 3PY 0.00105 0.00152 0.00007 -0.00006 -0.00001 105 3PZ -0.00003 0.00014 0.00002 -0.00002 0.00001 106 10 H 1S 0.00349 0.00350 -0.00007 0.00004 0.00022 107 2S -0.00193 -0.00454 0.00004 -0.00005 0.00024 108 3PX 0.00002 0.00000 -0.00001 0.00000 0.00000 109 3PY 0.00028 0.00017 0.00001 0.00000 0.00001 110 3PZ 0.00025 0.00038 0.00000 0.00000 0.00001 111 11 H 1S 0.00028 -0.00499 0.00005 0.00001 0.00017 112 2S -0.00132 -0.00715 0.00015 0.00003 0.00030 113 3PX -0.00016 -0.00020 0.00000 0.00001 0.00000 114 3PY -0.00052 -0.00087 -0.00002 0.00002 0.00002 115 3PZ -0.00023 -0.00013 -0.00001 0.00001 0.00000 116 12 H 1S -0.01414 -0.01482 -0.00022 -0.00057 -0.00049 117 2S -0.01783 -0.01806 -0.00048 -0.00081 -0.00119 118 3PX 0.00032 0.00080 -0.00008 0.00000 -0.00007 119 3PY 0.00043 0.00069 -0.00001 0.00000 -0.00002 120 3PZ 0.00062 0.00081 -0.00004 0.00001 -0.00003 121 13 H 1S -0.01557 -0.01536 -0.00066 -0.00018 0.00028 122 2S -0.01535 -0.01416 -0.00120 0.00002 0.00024 123 3PX 0.00066 0.00120 -0.00010 0.00002 -0.00004 124 3PY -0.00017 0.00003 -0.00002 0.00000 0.00000 125 3PZ -0.00028 -0.00024 -0.00004 0.00000 -0.00002 126 14 H 1S -0.00029 -0.00359 0.00023 -0.00008 0.00016 127 2S -0.00567 -0.00957 0.00040 -0.00027 0.00002 128 3PX -0.00049 -0.00086 0.00003 0.00000 0.00002 129 3PY -0.00037 -0.00069 0.00003 0.00000 0.00002 130 3PZ 0.00006 -0.00013 0.00000 0.00000 0.00001 131 15 H 1S -0.00991 -0.02297 0.00059 -0.00008 0.00043 132 2S -0.02401 -0.03838 0.00078 -0.00038 0.00063 133 3PX -0.00036 -0.00046 0.00002 -0.00001 0.00002 134 3PY -0.00055 -0.00073 0.00003 -0.00001 0.00002 135 3PZ 0.00026 0.00067 -0.00002 0.00000 -0.00002 136 16 H 1S 0.00062 -0.00118 0.00006 -0.00012 -0.00020 137 2S -0.00122 -0.00100 0.00001 -0.00018 -0.00024 138 3PX -0.00006 -0.00001 0.00001 0.00000 0.00000 139 3PY 0.00012 0.00019 0.00000 0.00001 0.00000 140 3PZ -0.00020 -0.00024 0.00000 0.00000 0.00000 141 17 H 1S -0.00875 -0.01773 -0.00061 0.00051 0.00018 142 2S -0.01772 -0.02647 -0.00098 0.00062 0.00044 143 3PX -0.00061 -0.00097 -0.00003 0.00002 0.00001 144 3PY -0.00052 -0.00063 -0.00002 0.00002 0.00001 145 3PZ -0.00019 -0.00045 -0.00001 0.00001 0.00001 146 18 H 1S -0.02355 -0.04496 0.00095 0.00046 -0.00479 147 2S -0.04864 -0.05605 -0.00019 -0.00134 -0.00416 148 3PX -0.00264 -0.00223 0.00003 -0.00013 0.00007 149 3PY -0.00419 -0.00407 -0.00010 -0.00007 0.00004 150 3PZ 0.00148 -0.00059 0.00015 0.00018 -0.00017 96 97 98 99 100 96 8 H 1S 0.21613 97 2S 0.18991 0.18436 98 3PX 0.00496 0.00345 0.00025 99 3PY 0.00186 0.00130 0.00004 0.00015 100 3PZ -0.00615 -0.00437 -0.00014 -0.00005 0.00031 101 9 H 1S -0.02346 -0.04680 -0.00261 0.00125 -0.00412 102 2S -0.04681 -0.05507 -0.00379 0.00082 -0.00232 103 3PX -0.00259 -0.00378 0.00000 0.00002 -0.00008 104 3PY -0.00126 -0.00084 -0.00002 0.00008 0.00011 105 3PZ 0.00412 0.00233 0.00008 0.00012 -0.00028 106 10 H 1S 0.00259 0.00712 -0.00003 0.00014 0.00008 107 2S -0.00419 -0.00058 -0.00033 0.00025 0.00005 108 3PX -0.00030 -0.00072 0.00003 0.00002 0.00002 109 3PY -0.00038 -0.00068 0.00001 0.00001 0.00001 110 3PZ 0.00038 0.00069 -0.00001 -0.00001 -0.00001 111 11 H 1S -0.02644 -0.03087 -0.00062 0.00024 0.00059 112 2S -0.03281 -0.03550 -0.00128 0.00003 0.00036 113 3PX 0.00013 0.00062 -0.00006 -0.00005 -0.00002 114 3PY -0.00022 0.00011 -0.00006 -0.00008 -0.00003 115 3PZ 0.00083 0.00099 0.00000 -0.00003 -0.00003 116 12 H 1S 0.00188 0.01282 -0.00002 0.00009 0.00016 117 2S 0.01581 0.02887 0.00013 0.00035 0.00000 118 3PX -0.00048 -0.00042 0.00000 -0.00001 0.00002 119 3PY 0.00007 0.00002 -0.00001 0.00001 0.00000 120 3PZ -0.00004 -0.00028 0.00001 0.00000 0.00000 121 13 H 1S -0.00033 -0.00570 0.00049 -0.00037 -0.00005 122 2S -0.00367 -0.00964 0.00086 -0.00069 0.00013 123 3PX -0.00023 -0.00040 0.00003 -0.00003 0.00000 124 3PY -0.00008 -0.00028 0.00000 0.00000 0.00000 125 3PZ -0.00016 -0.00002 0.00002 -0.00002 0.00001 126 14 H 1S -0.00081 0.00219 -0.00007 -0.00018 0.00001 127 2S 0.00223 0.00770 -0.00017 -0.00006 -0.00003 128 3PX 0.00007 0.00017 0.00000 0.00000 0.00000 129 3PY -0.00018 -0.00006 0.00000 0.00000 0.00000 130 3PZ -0.00001 0.00003 0.00000 0.00000 0.00000 131 15 H 1S 0.00283 0.00566 -0.00005 0.00013 -0.00003 132 2S 0.00566 0.01040 -0.00015 0.00020 -0.00011 133 3PX 0.00005 0.00015 0.00000 0.00000 0.00000 134 3PY -0.00013 -0.00019 0.00000 0.00000 0.00000 135 3PZ -0.00003 -0.00011 0.00000 0.00000 0.00000 136 16 H 1S -0.00981 -0.02383 0.00036 0.00054 0.00026 137 2S -0.02279 -0.03808 0.00047 0.00072 0.00067 138 3PX -0.00058 -0.00077 0.00002 0.00003 0.00002 139 3PY 0.00007 0.00038 -0.00001 -0.00001 0.00000 140 3PZ 0.00043 0.00063 -0.00002 -0.00002 -0.00002 141 17 H 1S 0.00063 0.00674 -0.00005 -0.00106 0.00003 142 2S 0.00679 0.01223 0.00011 -0.00152 -0.00015 143 3PX 0.00077 0.00130 -0.00002 -0.00007 -0.00002 144 3PY 0.00073 0.00094 -0.00002 -0.00006 -0.00002 145 3PZ -0.00037 -0.00056 0.00000 -0.00001 0.00001 146 18 H 1S 0.02652 0.04872 -0.00027 0.00133 0.00041 147 2S 0.04941 0.07226 0.00007 0.00165 0.00009 148 3PX 0.00112 0.00129 -0.00002 0.00005 -0.00001 149 3PY -0.00090 -0.00090 0.00001 -0.00006 -0.00001 150 3PZ 0.00008 0.00062 0.00000 0.00001 0.00001 101 102 103 104 105 101 9 H 1S 0.21612 102 2S 0.18995 0.18444 103 3PX 0.00499 0.00346 0.00025 104 3PY -0.00183 -0.00127 -0.00004 0.00015 105 3PZ 0.00614 0.00436 0.00014 -0.00005 0.00031 106 10 H 1S 0.00196 0.01290 -0.00002 -0.00009 -0.00015 107 2S 0.01588 0.02895 0.00014 -0.00035 0.00000 108 3PX -0.00047 -0.00041 0.00000 0.00001 -0.00002 109 3PY -0.00008 -0.00003 0.00001 0.00001 0.00000 110 3PZ 0.00005 0.00029 -0.00001 0.00000 0.00000 111 11 H 1S 0.02644 0.04858 -0.00026 -0.00133 -0.00041 112 2S 0.04929 0.07211 0.00008 -0.00165 -0.00009 113 3PX 0.00112 0.00129 -0.00002 -0.00005 0.00001 114 3PY 0.00091 0.00091 -0.00001 -0.00006 -0.00001 115 3PZ -0.00008 -0.00062 0.00000 0.00001 0.00001 116 12 H 1S 0.00270 0.00735 -0.00003 -0.00014 -0.00007 117 2S -0.00400 -0.00027 -0.00033 -0.00024 -0.00004 118 3PX -0.00030 -0.00072 0.00003 -0.00002 -0.00002 119 3PY 0.00037 0.00068 -0.00001 0.00001 0.00001 120 3PZ -0.00039 -0.00070 0.00001 -0.00001 -0.00001 121 13 H 1S -0.00987 -0.02390 0.00036 -0.00054 -0.00026 122 2S -0.02286 -0.03818 0.00047 -0.00072 -0.00067 123 3PX -0.00059 -0.00078 0.00002 -0.00003 -0.00002 124 3PY -0.00008 -0.00039 0.00001 -0.00001 0.00000 125 3PZ -0.00043 -0.00063 0.00002 -0.00002 -0.00002 126 14 H 1S 0.00282 0.00560 -0.00005 -0.00013 0.00003 127 2S 0.00561 0.01028 -0.00014 -0.00019 0.00011 128 3PX 0.00005 0.00015 0.00000 0.00000 0.00000 129 3PY 0.00013 0.00020 0.00000 0.00000 0.00000 130 3PZ 0.00003 0.00011 0.00000 0.00000 0.00000 131 15 H 1S -0.00072 0.00238 -0.00008 0.00017 -0.00001 132 2S 0.00234 0.00795 -0.00018 0.00005 0.00004 133 3PX 0.00008 0.00018 0.00000 0.00000 0.00000 134 3PY 0.00017 0.00005 0.00000 0.00000 0.00000 135 3PZ 0.00001 -0.00004 0.00000 0.00000 0.00000 136 16 H 1S -0.00043 -0.00592 0.00049 0.00038 0.00005 137 2S -0.00384 -0.00995 0.00085 0.00070 -0.00013 138 3PX -0.00024 -0.00041 0.00003 0.00003 0.00000 139 3PY 0.00008 0.00028 0.00000 0.00000 0.00000 140 3PZ 0.00016 0.00003 -0.00002 -0.00002 0.00001 141 17 H 1S -0.02617 -0.03420 -0.00032 0.00027 -0.00068 142 2S -0.03059 -0.03831 -0.00056 -0.00022 -0.00090 143 3PX -0.00074 -0.00059 -0.00005 -0.00005 -0.00003 144 3PY 0.00045 0.00097 -0.00005 -0.00009 -0.00002 145 3PZ 0.00013 0.00053 -0.00002 -0.00004 -0.00002 146 18 H 1S -0.02634 -0.03072 -0.00062 -0.00024 -0.00058 147 2S -0.03266 -0.03531 -0.00128 -0.00004 -0.00035 148 3PX 0.00014 0.00063 -0.00006 0.00005 0.00002 149 3PY 0.00022 -0.00011 0.00006 -0.00008 -0.00003 150 3PZ -0.00083 -0.00098 0.00000 -0.00003 -0.00003 106 107 108 109 110 106 10 H 1S 0.21595 107 2S 0.19049 0.18780 108 3PX 0.00115 0.00074 0.00014 109 3PY -0.00029 -0.00024 0.00000 0.00014 110 3PZ 0.00796 0.00557 0.00005 -0.00001 0.00043 111 11 H 1S 0.03079 0.05825 0.00119 -0.00011 -0.00034 112 2S 0.05825 0.08730 0.00134 -0.00005 0.00027 113 3PX -0.00119 -0.00133 -0.00008 0.00000 0.00001 114 3PY -0.00012 -0.00006 0.00000 -0.00001 0.00000 115 3PZ 0.00034 -0.00027 0.00001 0.00000 0.00001 116 12 H 1S -0.00356 -0.00673 -0.00003 -0.00051 -0.00006 117 2S -0.00685 -0.01114 -0.00006 -0.00072 -0.00010 118 3PX -0.00004 -0.00006 0.00000 0.00000 0.00000 119 3PY 0.00052 0.00073 0.00000 0.00003 0.00000 120 3PZ 0.00005 0.00009 0.00000 0.00000 0.00000 121 13 H 1S 0.00024 -0.00140 0.00017 -0.00052 0.00022 122 2S -0.00505 -0.00725 0.00020 -0.00087 0.00012 123 3PX -0.00005 -0.00015 0.00000 0.00002 -0.00001 124 3PY 0.00002 0.00003 -0.00001 0.00003 -0.00001 125 3PZ -0.00018 -0.00030 0.00000 -0.00002 0.00000 126 14 H 1S -0.02647 -0.03285 -0.00013 -0.00021 -0.00083 127 2S -0.03091 -0.03557 -0.00062 0.00012 -0.00099 128 3PX 0.00061 0.00127 -0.00006 0.00006 0.00000 129 3PY 0.00025 0.00004 0.00005 -0.00008 0.00003 130 3PZ -0.00059 -0.00037 -0.00002 0.00003 -0.00003 131 15 H 1S 0.02638 0.04919 -0.00112 0.00090 0.00008 132 2S 0.04844 0.07191 -0.00130 0.00090 0.00062 133 3PX 0.00027 -0.00007 -0.00002 0.00001 0.00000 134 3PY -0.00133 -0.00165 0.00005 -0.00006 -0.00001 135 3PZ 0.00041 0.00009 0.00001 0.00001 0.00001 136 16 H 1S -0.02354 -0.04863 0.00264 0.00418 0.00150 137 2S -0.04489 -0.05598 0.00224 0.00407 -0.00057 138 3PX -0.00093 0.00021 0.00003 -0.00010 -0.00015 139 3PY -0.00044 0.00136 -0.00013 -0.00006 -0.00018 140 3PZ -0.00479 -0.00415 -0.00007 -0.00004 -0.00017 141 17 H 1S -0.01443 -0.01824 0.00031 -0.00042 -0.00063 142 2S -0.01516 -0.01851 0.00079 -0.00068 -0.00082 143 3PX -0.00022 -0.00049 -0.00008 0.00001 0.00004 144 3PY 0.00058 0.00082 0.00000 0.00000 0.00001 145 3PZ 0.00048 0.00118 0.00007 -0.00002 -0.00003 146 18 H 1S -0.00720 -0.00364 -0.00023 -0.00074 -0.00035 147 2S -0.00367 -0.00323 -0.00029 -0.00087 -0.00012 148 3PX 0.00023 0.00028 0.00000 0.00001 0.00001 149 3PY 0.00074 0.00087 0.00001 -0.00001 0.00001 150 3PZ -0.00034 -0.00012 -0.00001 -0.00001 -0.00002 111 112 113 114 115 111 11 H 1S 0.21595 112 2S 0.19052 0.18787 113 3PX -0.00114 -0.00074 0.00014 114 3PY -0.00028 -0.00022 0.00000 0.00014 115 3PZ -0.00796 -0.00557 0.00005 0.00001 0.00043 116 12 H 1S -0.00723 -0.00365 0.00024 -0.00074 0.00035 117 2S -0.00368 -0.00321 0.00029 -0.00088 0.00012 118 3PX -0.00024 -0.00029 0.00000 -0.00001 0.00001 119 3PY 0.00074 0.00088 -0.00001 -0.00001 -0.00001 120 3PZ 0.00035 0.00012 -0.00001 0.00001 -0.00002 121 13 H 1S 0.00351 -0.00196 -0.00003 0.00028 -0.00025 122 2S 0.00358 -0.00451 0.00000 0.00017 -0.00039 123 3PX 0.00007 -0.00004 -0.00001 -0.00001 0.00000 124 3PY 0.00004 -0.00005 0.00000 0.00000 0.00000 125 3PZ -0.00022 -0.00024 0.00000 -0.00001 0.00001 126 14 H 1S 0.00257 -0.00418 0.00030 -0.00037 -0.00038 127 2S 0.00708 -0.00059 0.00073 -0.00068 -0.00069 128 3PX 0.00003 0.00033 0.00003 -0.00001 -0.00001 129 3PY 0.00014 0.00025 -0.00002 0.00001 0.00001 130 3PZ -0.00008 -0.00005 0.00002 -0.00001 -0.00001 131 15 H 1S 0.00198 0.01585 0.00047 -0.00008 -0.00005 132 2S 0.01285 0.02885 0.00042 -0.00003 -0.00029 133 3PX 0.00002 -0.00013 0.00000 -0.00001 -0.00001 134 3PY -0.00009 -0.00035 -0.00001 0.00001 0.00000 135 3PZ 0.00015 0.00000 -0.00002 0.00000 0.00000 136 16 H 1S -0.01443 -0.01825 -0.00031 -0.00043 0.00063 137 2S -0.01516 -0.01852 -0.00079 -0.00068 0.00081 138 3PX 0.00022 0.00049 -0.00008 -0.00001 0.00004 139 3PY 0.00058 0.00082 0.00000 0.00000 -0.00001 140 3PZ -0.00048 -0.00118 0.00007 0.00002 -0.00003 141 17 H 1S -0.02353 -0.04863 -0.00265 0.00417 -0.00149 142 2S -0.04489 -0.05600 -0.00226 0.00406 0.00058 143 3PX 0.00094 -0.00021 0.00003 0.00010 -0.00015 144 3PY -0.00044 0.00135 0.00013 -0.00006 0.00018 145 3PZ 0.00479 0.00415 -0.00007 0.00004 -0.00017 146 18 H 1S -0.00354 -0.00671 0.00004 -0.00052 0.00006 147 2S -0.00681 -0.01110 0.00006 -0.00073 0.00010 148 3PX 0.00003 0.00006 0.00000 0.00000 0.00000 149 3PY 0.00052 0.00073 0.00000 0.00003 0.00000 150 3PZ -0.00005 -0.00009 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.21595 117 2S 0.19043 0.18772 118 3PX 0.00116 0.00075 0.00014 119 3PY 0.00025 0.00020 0.00000 0.00014 120 3PZ -0.00796 -0.00557 -0.00005 -0.00001 0.00043 121 13 H 1S -0.02359 -0.04866 0.00265 -0.00418 -0.00147 122 2S -0.04496 -0.05604 0.00225 -0.00406 0.00060 123 3PX -0.00095 0.00020 0.00003 0.00011 0.00015 124 3PY 0.00046 -0.00133 0.00013 -0.00006 -0.00018 125 3PZ 0.00479 0.00416 0.00007 -0.00004 -0.00017 126 14 H 1S 0.02655 0.04946 -0.00111 -0.00091 -0.00008 127 2S 0.04877 0.07234 -0.00128 -0.00091 -0.00062 128 3PX 0.00026 -0.00007 -0.00002 -0.00001 0.00000 129 3PY 0.00133 0.00164 -0.00005 -0.00006 -0.00001 130 3PZ -0.00041 -0.00009 -0.00001 0.00001 0.00001 131 15 H 1S -0.02628 -0.03258 -0.00014 0.00022 0.00083 132 2S -0.03062 -0.03518 -0.00064 -0.00011 0.00098 133 3PX 0.00062 0.00128 -0.00006 -0.00006 0.00000 134 3PY -0.00024 -0.00003 -0.00005 -0.00008 0.00003 135 3PZ 0.00058 0.00034 0.00002 0.00003 -0.00003 136 16 H 1S 0.00040 -0.00104 0.00017 0.00051 -0.00023 137 2S -0.00472 -0.00670 0.00020 0.00086 -0.00013 138 3PX -0.00006 -0.00016 0.00000 -0.00002 0.00001 139 3PY -0.00001 -0.00003 0.00001 0.00002 -0.00001 140 3PZ 0.00017 0.00030 0.00000 -0.00002 0.00000 141 17 H 1S 0.00350 -0.00198 0.00002 -0.00029 -0.00025 142 2S 0.00360 -0.00451 0.00000 -0.00018 -0.00039 143 3PX -0.00007 0.00004 -0.00001 -0.00001 0.00000 144 3PY -0.00004 0.00005 0.00000 0.00000 0.00000 145 3PZ -0.00022 -0.00025 0.00000 0.00001 0.00001 146 18 H 1S 0.03072 0.05815 0.00118 0.00011 0.00034 147 2S 0.05816 0.08718 0.00133 0.00004 -0.00026 148 3PX -0.00118 -0.00132 -0.00008 0.00000 -0.00002 149 3PY 0.00011 0.00004 0.00000 -0.00001 0.00000 150 3PZ -0.00034 0.00026 -0.00002 0.00000 0.00001 121 122 123 124 125 121 13 H 1S 0.21617 122 2S 0.18879 0.18054 123 3PX -0.00413 -0.00291 0.00021 124 3PY 0.00690 0.00486 -0.00013 0.00035 125 3PZ 0.00163 0.00127 -0.00003 0.00005 0.00015 126 14 H 1S -0.02604 -0.03039 0.00073 -0.00045 0.00014 127 2S -0.03401 -0.03806 0.00058 -0.00096 0.00055 128 3PX 0.00031 0.00055 -0.00005 -0.00005 0.00002 129 3PY -0.00026 0.00023 -0.00005 -0.00009 0.00004 130 3PZ -0.00068 -0.00091 0.00003 0.00002 -0.00002 131 15 H 1S 0.00039 0.00645 -0.00076 -0.00073 -0.00037 132 2S 0.00635 0.01176 -0.00130 -0.00094 -0.00056 133 3PX 0.00005 -0.00011 -0.00002 -0.00002 0.00000 134 3PY 0.00105 0.00152 -0.00007 -0.00006 0.00001 135 3PZ 0.00003 -0.00014 0.00002 0.00002 0.00001 136 16 H 1S -0.00874 -0.01771 0.00061 0.00052 -0.00018 137 2S -0.01769 -0.02643 0.00098 0.00062 -0.00044 138 3PX 0.00061 0.00098 -0.00003 -0.00002 0.00001 139 3PY -0.00052 -0.00063 0.00002 0.00002 -0.00001 140 3PZ 0.00019 0.00045 -0.00001 -0.00001 0.00001 141 17 H 1S 0.00061 -0.00122 -0.00006 -0.00012 0.00020 142 2S -0.00124 -0.00106 -0.00001 -0.00018 0.00024 143 3PX 0.00006 0.00001 0.00001 0.00000 0.00000 144 3PY 0.00012 0.00019 0.00000 0.00001 0.00000 145 3PZ 0.00020 0.00024 0.00000 0.00000 0.00000 146 18 H 1S -0.01415 -0.01483 0.00022 -0.00057 0.00049 147 2S -0.01785 -0.01808 0.00049 -0.00081 0.00119 148 3PX -0.00032 -0.00080 -0.00008 0.00000 -0.00007 149 3PY 0.00043 0.00069 0.00001 0.00000 0.00002 150 3PZ -0.00062 -0.00081 -0.00004 -0.00001 -0.00003 126 127 128 129 130 126 14 H 1S 0.21613 127 2S 0.18989 0.18433 128 3PX -0.00495 -0.00344 0.00025 129 3PY 0.00184 0.00128 -0.00004 0.00015 130 3PZ 0.00616 0.00438 -0.00014 0.00005 0.00031 131 15 H 1S -0.02345 -0.04679 0.00262 0.00126 0.00411 132 2S -0.04678 -0.05503 0.00379 0.00084 0.00231 133 3PX 0.00259 0.00378 0.00000 -0.00002 -0.00008 134 3PY -0.00125 -0.00082 0.00002 0.00008 -0.00012 135 3PZ -0.00413 -0.00234 0.00008 -0.00011 -0.00028 136 16 H 1S 0.00074 0.00689 0.00006 -0.00106 -0.00002 137 2S 0.00694 0.01243 -0.00011 -0.00152 0.00015 138 3PX -0.00078 -0.00131 -0.00002 0.00007 -0.00002 139 3PY 0.00073 0.00093 0.00002 -0.00006 0.00002 140 3PZ 0.00037 0.00056 0.00000 0.00001 0.00001 141 17 H 1S -0.00979 -0.02378 -0.00036 0.00054 -0.00026 142 2S -0.02275 -0.03801 -0.00047 0.00072 -0.00067 143 3PX 0.00058 0.00077 0.00002 -0.00003 0.00002 144 3PY 0.00008 0.00038 0.00001 -0.00001 0.00000 145 3PZ -0.00043 -0.00063 -0.00002 0.00002 -0.00002 146 18 H 1S 0.00184 0.01283 0.00002 0.00009 -0.00016 147 2S 0.01581 0.02893 -0.00013 0.00035 0.00000 148 3PX 0.00048 0.00042 0.00000 0.00001 0.00002 149 3PY 0.00008 0.00002 0.00001 0.00001 0.00000 150 3PZ 0.00004 0.00028 0.00001 0.00000 0.00000 131 132 133 134 135 131 15 H 1S 0.21614 132 2S 0.18997 0.18445 133 3PX -0.00500 -0.00347 0.00025 134 3PY -0.00184 -0.00128 0.00004 0.00015 135 3PZ -0.00613 -0.00435 0.00014 0.00005 0.00031 136 16 H 1S -0.02623 -0.03425 0.00032 0.00027 0.00068 137 2S -0.03066 -0.03838 0.00056 -0.00021 0.00090 138 3PX 0.00074 0.00059 -0.00005 0.00005 -0.00003 139 3PY 0.00045 0.00097 0.00005 -0.00009 0.00002 140 3PZ -0.00012 -0.00052 -0.00002 0.00004 -0.00002 141 17 H 1S -0.00047 -0.00595 -0.00049 0.00037 -0.00005 142 2S -0.00392 -0.01002 -0.00085 0.00070 0.00014 143 3PX 0.00024 0.00041 0.00003 -0.00003 0.00000 144 3PY 0.00009 0.00028 0.00000 0.00000 0.00000 145 3PZ -0.00016 -0.00003 -0.00002 0.00002 0.00001 146 18 H 1S 0.00275 0.00748 0.00003 -0.00014 0.00007 147 2S -0.00396 -0.00015 0.00033 -0.00024 0.00004 148 3PX 0.00029 0.00071 0.00003 0.00002 -0.00002 149 3PY 0.00037 0.00068 0.00001 0.00001 -0.00001 150 3PZ 0.00039 0.00071 0.00001 0.00001 -0.00001 136 137 138 139 140 136 16 H 1S 0.21617 137 2S 0.18881 0.18057 138 3PX -0.00410 -0.00289 0.00021 139 3PY -0.00690 -0.00486 0.00013 0.00035 140 3PZ -0.00168 -0.00131 0.00003 0.00006 0.00015 141 17 H 1S -0.01540 -0.01514 0.00066 0.00017 0.00028 142 2S -0.01514 -0.01388 0.00120 -0.00003 0.00024 143 3PX -0.00066 -0.00120 -0.00010 0.00002 0.00004 144 3PY 0.00017 -0.00003 -0.00002 0.00000 0.00000 145 3PZ -0.00028 -0.00024 0.00004 0.00000 -0.00002 146 18 H 1S 0.00349 0.00357 0.00008 -0.00004 0.00022 147 2S -0.00193 -0.00445 -0.00004 0.00005 0.00024 148 3PX -0.00002 0.00000 -0.00001 0.00000 0.00000 149 3PY -0.00029 -0.00018 0.00001 0.00000 -0.00001 150 3PZ 0.00025 0.00039 0.00000 0.00000 0.00001 141 142 143 144 145 141 17 H 1S 0.21616 142 2S 0.18885 0.18065 143 3PX 0.00413 0.00291 0.00021 144 3PY -0.00689 -0.00485 -0.00013 0.00035 145 3PZ 0.00166 0.00130 0.00003 -0.00006 0.00015 146 18 H 1S 0.00036 -0.00482 0.00006 -0.00001 -0.00017 147 2S -0.00116 -0.00689 0.00016 -0.00003 -0.00030 148 3PX -0.00017 -0.00020 0.00000 -0.00001 0.00000 149 3PY 0.00051 0.00086 0.00002 0.00003 0.00002 150 3PZ 0.00023 0.00013 0.00001 0.00001 0.00000 146 147 148 149 150 146 18 H 1S 0.21594 147 2S 0.19047 0.18780 148 3PX -0.00117 -0.00075 0.00014 149 3PY 0.00026 0.00021 0.00000 0.00014 150 3PZ 0.00796 0.00556 -0.00005 0.00001 0.00043 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05178 2 2S -0.01207 0.30956 3 2PX 0.00000 0.00000 0.39088 4 2PY 0.00000 0.00000 0.00000 0.39056 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.38850 6 3S -0.03453 0.22823 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09430 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09473 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09645 10 4XX -0.00112 -0.00512 0.00000 0.00000 0.00000 11 4YY -0.00111 -0.00497 0.00000 0.00000 0.00000 12 4ZZ -0.00108 -0.00557 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 -0.00017 -0.00039 -0.00088 -0.00008 17 2S -0.00017 0.00424 0.00791 0.01698 0.00169 18 2PX -0.00044 0.00876 0.00306 0.02197 0.00191 19 2PY -0.00084 0.01638 0.02108 0.02857 0.00420 20 2PZ -0.00007 0.00150 0.00202 0.00372 -0.00068 21 3S 0.00043 0.00224 0.00763 0.02254 0.00180 22 3PX -0.00049 0.00763 -0.00275 0.01292 0.00061 23 3PY -0.00073 0.01031 0.01319 0.00577 0.00233 24 3PZ -0.00007 0.00095 0.00137 0.00196 -0.00160 25 4XX 0.00000 0.00000 -0.00035 0.00015 0.00004 26 4YY -0.00005 0.00101 0.00156 -0.00069 0.00026 27 4ZZ 0.00000 -0.00030 -0.00033 -0.00049 0.00003 28 4XY -0.00007 0.00124 0.00007 0.00157 0.00033 29 4XZ -0.00001 0.00010 0.00002 0.00033 0.00027 30 4YZ -0.00001 0.00024 0.00032 0.00026 0.00037 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00003 0.00000 -0.00016 -0.00002 33 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 34 2PY 0.00000 -0.00016 0.00000 -0.00058 -0.00006 35 2PZ 0.00000 -0.00002 0.00000 -0.00006 0.00000 36 3S 0.00002 -0.00085 -0.00001 -0.00340 0.00007 37 3PX 0.00000 0.00000 0.00027 -0.00001 0.00000 38 3PY 0.00011 -0.00251 0.00000 -0.00537 -0.00012 39 3PZ 0.00000 -0.00025 0.00000 -0.00101 -0.00010 40 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 41 4YY 0.00000 0.00002 0.00000 0.00010 0.00001 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 0.00001 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 -0.00001 -0.00004 0.00000 48 2PX 0.00000 -0.00001 0.00002 -0.00006 0.00000 49 2PY 0.00000 -0.00004 -0.00006 -0.00003 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 51 3S 0.00004 -0.00057 -0.00038 -0.00065 0.00000 52 3PX 0.00001 -0.00003 0.00029 -0.00016 0.00000 53 3PY 0.00005 -0.00043 -0.00072 0.00072 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00027 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00003 -0.00016 -0.00003 0.00000 63 2PX 0.00000 -0.00015 -0.00040 -0.00007 -0.00003 64 2PY 0.00000 -0.00004 -0.00017 -0.00004 0.00000 65 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 66 3S 0.00002 -0.00071 -0.00225 -0.00134 0.00014 67 3PX 0.00007 -0.00181 -0.00232 -0.00126 -0.00032 68 3PY 0.00006 -0.00073 -0.00230 -0.00025 0.00002 69 3PZ 0.00000 -0.00005 0.00010 0.00018 0.00004 70 4XX 0.00000 0.00001 0.00006 0.00000 0.00001 71 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00004 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 76 6 C 1S 0.00000 -0.00018 -0.00104 0.00000 -0.00033 77 2S -0.00018 0.00425 0.02006 0.00000 0.00653 78 2PX -0.00104 0.02007 0.04561 0.00000 0.02021 79 2PY 0.00000 0.00000 0.00000 0.00088 0.00000 80 2PZ -0.00033 0.00654 0.02022 0.00000 0.00059 81 3S 0.00033 0.00221 0.02381 -0.00001 0.00830 82 3PX -0.00080 0.01293 0.01304 0.00002 0.01244 83 3PY 0.00000 0.00001 0.00000 0.00205 0.00000 84 3PZ -0.00037 0.00508 0.01191 0.00000 -0.00323 85 4XX -0.00008 0.00161 -0.00001 0.00000 0.00167 86 4YY 0.00000 -0.00029 -0.00078 0.00000 -0.00012 87 4ZZ 0.00000 -0.00017 -0.00002 0.00000 -0.00026 88 4XY 0.00000 0.00000 0.00000 0.00109 0.00000 89 4XZ -0.00007 0.00115 0.00191 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00008 0.00002 0.00035 0.00002 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 -0.00014 -0.00024 -0.00024 -0.00005 97 2S 0.00015 -0.00234 -0.00380 -0.00368 -0.00062 98 3PX 0.00000 0.00000 0.00002 0.00002 0.00000 99 3PY 0.00000 0.00001 0.00002 0.00003 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 -0.00014 -0.00026 -0.00006 -0.00019 102 2S 0.00014 -0.00251 -0.00366 -0.00098 -0.00320 103 3PX 0.00000 0.00000 0.00002 0.00001 0.00001 104 3PY 0.00000 0.00000 0.00002 0.00001 0.00001 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 -0.00015 -0.00012 0.00000 -0.00041 107 2S 0.00016 -0.00282 -0.00140 0.00000 -0.00712 108 3PX 0.00000 0.00001 0.00001 0.00000 0.00003 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00002 0.00000 0.00002 111 11 H 1S -0.00147 0.02530 0.00279 0.00000 0.08867 112 2S -0.00094 0.01317 0.00202 0.00000 0.06518 113 3PX -0.00001 0.00007 0.00082 0.00000 0.00017 114 3PY 0.00000 0.00000 0.00000 0.00098 0.00000 115 3PZ -0.00020 0.00258 0.00019 0.00000 0.00225 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00005 0.00013 -0.00001 -0.00009 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00001 0.00000 0.00003 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00011 0.00035 0.00004 0.00003 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00001 0.00019 -0.00003 0.00002 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 -0.00013 -0.00037 -0.00011 -0.00002 137 2S 0.00014 -0.00224 -0.00571 -0.00160 -0.00027 138 3PX 0.00000 0.00001 0.00006 0.00001 0.00001 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 141 17 H 1S -0.00150 0.02602 0.02356 0.06402 0.00449 142 2S -0.00118 0.01526 0.01737 0.04676 0.00310 143 3PX -0.00005 0.00068 0.00004 0.00123 0.00008 144 3PY -0.00015 0.00188 0.00124 0.00063 0.00021 145 3PZ -0.00001 0.00011 0.00008 0.00021 0.00075 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00007 0.00001 0.00000 0.00008 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.28040 7 3PX 0.00000 0.07532 8 3PY 0.00000 0.00000 0.07371 9 3PZ 0.00000 0.00000 0.00000 0.07543 10 4XX -0.00370 0.00000 0.00000 0.00000 0.00112 11 4YY -0.00379 0.00000 0.00000 0.00000 0.00001 12 4ZZ -0.00379 0.00000 0.00000 0.00000 -0.00008 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00022 -0.00030 -0.00098 -0.00011 0.00000 17 2S 0.00198 0.00480 0.01283 0.00146 0.00000 18 2PX 0.01077 -0.00262 0.01045 0.00079 -0.00039 19 2PY 0.01952 0.01135 0.00693 0.00293 0.00016 20 2PZ 0.00125 0.00172 0.00229 -0.00059 0.00006 21 3S -0.00906 0.00382 0.01690 0.00149 0.00009 22 3PX 0.00938 -0.00520 0.00789 0.00028 -0.00071 23 3PY 0.01225 0.00874 -0.00227 0.00210 0.00030 24 3PZ 0.00048 0.00134 0.00158 -0.00132 0.00009 25 4XX -0.00003 -0.00059 0.00015 0.00004 0.00000 26 4YY 0.00191 0.00123 -0.00040 0.00019 -0.00008 27 4ZZ -0.00098 -0.00045 -0.00064 -0.00017 0.00001 28 4XY 0.00069 -0.00004 0.00017 0.00008 0.00001 29 4XZ 0.00008 0.00001 0.00009 0.00015 0.00000 30 4YZ 0.00012 0.00008 0.00002 0.00029 -0.00004 31 3 C 1S 0.00002 0.00000 0.00011 0.00000 0.00000 32 2S -0.00084 0.00000 -0.00251 -0.00025 0.00000 33 2PX 0.00001 0.00026 0.00000 0.00000 0.00000 34 2PY -0.00341 0.00001 -0.00540 -0.00100 -0.00001 35 2PZ 0.00007 0.00000 -0.00012 -0.00010 0.00000 36 3S -0.00417 -0.00001 -0.00907 -0.00006 -0.00007 37 3PX 0.00001 0.00068 -0.00001 0.00000 0.00000 38 3PY -0.00910 0.00001 -0.00973 -0.00126 -0.00017 39 3PZ -0.00005 0.00000 -0.00127 -0.00066 -0.00003 40 4XX -0.00007 0.00000 -0.00017 -0.00003 0.00000 41 4YY 0.00031 0.00000 0.00061 0.00007 0.00000 42 4ZZ -0.00001 0.00000 -0.00001 0.00000 0.00000 43 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 45 4YZ -0.00001 0.00000 0.00002 0.00000 0.00000 46 4 C 1S 0.00004 0.00001 0.00005 0.00000 0.00000 47 2S -0.00057 -0.00004 -0.00043 0.00000 0.00000 48 2PX -0.00038 0.00029 -0.00072 0.00000 0.00000 49 2PY -0.00065 -0.00017 0.00072 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00027 0.00000 51 3S -0.00301 -0.00022 -0.00137 0.00000 0.00000 52 3PX -0.00021 0.00013 -0.00040 0.00000 0.00002 53 3PY -0.00137 -0.00041 0.00242 0.00000 -0.00004 54 3PZ 0.00000 0.00000 0.00000 -0.00105 0.00000 55 4XX 0.00000 0.00002 -0.00004 0.00000 0.00000 56 4YY 0.00002 -0.00011 0.00007 0.00000 0.00000 57 4ZZ 0.00000 0.00002 -0.00003 0.00000 0.00000 58 4XY 0.00000 0.00001 -0.00004 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00003 0.00013 0.00003 0.00000 0.00000 62 2S -0.00045 -0.00217 -0.00029 0.00002 0.00001 63 2PX -0.00103 -0.00304 0.00090 -0.00039 0.00003 64 2PY -0.00068 -0.00173 -0.00011 -0.00002 0.00002 65 2PZ -0.00027 -0.00038 0.00015 -0.00013 0.00000 66 3S -0.00084 -0.00628 -0.00234 0.00044 0.00011 67 3PX -0.00286 -0.00438 0.00020 -0.00078 0.00019 68 3PY -0.00259 -0.00409 0.00025 0.00002 0.00012 69 3PZ -0.00050 -0.00037 0.00046 -0.00020 -0.00001 70 4XX 0.00009 0.00037 0.00003 0.00004 0.00000 71 4YY -0.00006 -0.00020 0.00001 -0.00002 0.00000 72 4ZZ 0.00002 0.00005 -0.00002 0.00000 0.00000 73 4XY 0.00007 0.00009 0.00000 0.00001 0.00000 74 4XZ 0.00003 0.00005 0.00000 -0.00001 0.00000 75 4YZ 0.00001 0.00003 0.00000 -0.00001 0.00000 76 6 C 1S 0.00033 -0.00080 0.00000 -0.00037 -0.00008 77 2S 0.00221 0.01293 -0.00001 0.00507 0.00161 78 2PX 0.02378 0.01305 0.00000 0.01191 -0.00001 79 2PY 0.00002 -0.00001 0.00205 0.00000 0.00000 80 2PZ 0.00830 0.01245 0.00000 -0.00322 0.00167 81 3S -0.00686 0.01418 -0.00002 0.00661 0.00238 82 3PX 0.01417 0.00125 0.00001 0.00943 0.00023 83 3PY 0.00002 -0.00001 0.00272 0.00000 0.00000 84 3PZ 0.00662 0.00944 0.00000 -0.00537 0.00118 85 4XX 0.00238 0.00022 0.00000 0.00118 -0.00001 86 4YY -0.00095 -0.00117 0.00000 -0.00027 0.00001 87 4ZZ -0.00041 -0.00010 0.00000 -0.00065 -0.00014 88 4XY 0.00000 0.00000 0.00058 0.00000 0.00000 89 4XZ 0.00065 0.00026 0.00000 -0.00001 0.00000 90 4YZ 0.00000 0.00000 0.00014 0.00000 0.00000 91 7 H 1S 0.00010 0.00002 0.00023 0.00002 0.00000 92 2S 0.00157 0.00021 0.00283 0.00018 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00266 -0.00113 -0.00169 -0.00013 0.00004 97 2S -0.00934 -0.00479 -0.00622 -0.00080 0.00049 98 3PX 0.00001 0.00004 0.00007 0.00000 0.00000 99 3PY 0.00004 0.00009 0.00007 0.00000 0.00000 100 3PZ -0.00002 -0.00002 -0.00002 0.00000 0.00000 101 9 H 1S -0.00184 -0.00303 -0.00054 -0.00064 0.00002 102 2S -0.00612 -0.00904 -0.00135 -0.00412 0.00020 103 3PX 0.00002 0.00003 0.00004 0.00003 0.00000 104 3PY 0.00005 0.00008 0.00000 0.00004 0.00000 105 3PZ -0.00002 -0.00001 0.00001 0.00001 0.00000 106 10 H 1S -0.00256 -0.00206 0.00000 -0.00288 -0.00002 107 2S -0.00986 -0.00439 0.00000 -0.01224 -0.00047 108 3PX 0.00006 0.00002 0.00000 0.00012 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ -0.00003 0.00002 0.00000 0.00005 0.00000 111 11 H 1S 0.03360 0.00209 0.00000 0.05619 -0.00095 112 2S 0.01685 0.00227 0.00000 0.06199 -0.00242 113 3PX 0.00004 0.00054 0.00000 0.00004 0.00001 114 3PY 0.00000 0.00000 0.00060 0.00000 0.00000 115 3PZ 0.00149 0.00005 0.00000 0.00016 -0.00004 116 12 H 1S 0.00006 0.00015 -0.00002 -0.00016 0.00000 117 2S 0.00085 0.00096 -0.00007 -0.00055 0.00002 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 -0.00001 -0.00001 0.00000 0.00000 122 2S 0.00014 -0.00017 -0.00001 -0.00001 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00008 0.00023 -0.00004 0.00003 0.00000 127 2S 0.00121 0.00280 -0.00015 0.00028 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S -0.00015 -0.00019 -0.00003 -0.00004 0.00000 132 2S -0.00140 -0.00027 -0.00022 -0.00006 -0.00004 133 3PX -0.00001 -0.00002 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S -0.00266 -0.00151 -0.00038 -0.00031 0.00005 137 2S -0.00874 -0.00661 -0.00205 -0.00078 0.00024 138 3PX 0.00004 0.00019 0.00003 0.00002 0.00000 139 3PY -0.00003 -0.00002 0.00000 0.00000 0.00000 140 3PZ 0.00002 0.00004 0.00001 -0.00002 0.00000 141 17 H 1S 0.03140 0.01500 0.03985 0.00254 -0.00063 142 2S 0.01463 0.01691 0.04421 0.00250 -0.00071 143 3PX 0.00037 0.00018 0.00028 0.00002 0.00000 144 3PY 0.00106 0.00028 -0.00002 0.00005 -0.00004 145 3PZ 0.00006 0.00002 0.00005 0.00053 -0.00001 146 18 H 1S -0.00010 -0.00002 -0.00013 -0.00009 0.00000 147 2S -0.00059 -0.00004 -0.00051 -0.00015 0.00001 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY -0.00001 0.00000 -0.00002 -0.00001 0.00000 150 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00133 12 4ZZ -0.00017 0.00169 13 4XY 0.00000 0.00000 0.00117 14 4XZ 0.00000 0.00000 0.00000 0.00073 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00036 16 2 C 1S -0.00004 0.00000 -0.00008 -0.00001 -0.00001 17 2S 0.00099 -0.00031 0.00127 0.00010 0.00025 18 2PX 0.00153 -0.00035 0.00010 0.00002 0.00032 19 2PY -0.00062 -0.00049 0.00154 0.00030 0.00028 20 2PZ 0.00031 0.00003 0.00030 0.00027 0.00037 21 3S 0.00158 -0.00092 0.00078 0.00005 0.00013 22 3PX 0.00106 -0.00039 -0.00004 -0.00001 0.00007 23 3PY -0.00020 -0.00082 0.00015 0.00009 0.00002 24 3PZ 0.00027 -0.00020 0.00008 0.00019 0.00028 25 4XX -0.00007 0.00001 0.00000 -0.00001 0.00000 26 4YY 0.00006 -0.00004 -0.00009 0.00001 -0.00001 27 4ZZ -0.00005 0.00002 -0.00001 0.00000 0.00000 28 4XY -0.00006 -0.00004 0.00006 -0.00001 0.00000 29 4XZ -0.00005 -0.00001 0.00001 -0.00001 -0.00003 30 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00001 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00010 0.00000 0.00000 0.00000 0.00001 35 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 36 3S 0.00031 -0.00001 0.00000 0.00000 -0.00001 37 3PX 0.00000 0.00000 -0.00004 0.00001 0.00000 38 3PY 0.00061 -0.00001 0.00000 0.00000 0.00002 39 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00002 0.00000 0.00000 0.00000 0.00000 52 3PX -0.00011 0.00002 0.00001 0.00000 0.00000 53 3PY 0.00007 -0.00003 -0.00004 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00001 0.00000 0.00000 63 2PX 0.00001 -0.00001 0.00005 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00007 -0.00008 0.00013 -0.00001 0.00000 67 3PX 0.00004 -0.00007 0.00018 -0.00001 0.00000 68 3PY 0.00007 -0.00008 0.00004 -0.00001 0.00000 69 3PZ -0.00001 0.00001 -0.00001 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 -0.00007 0.00000 77 2S -0.00029 -0.00017 0.00000 0.00115 0.00000 78 2PX -0.00078 -0.00002 0.00000 0.00191 0.00000 79 2PY 0.00000 0.00000 0.00109 0.00000 0.00020 80 2PZ -0.00012 -0.00027 0.00000 0.00000 0.00000 81 3S -0.00095 -0.00041 0.00000 0.00065 0.00000 82 3PX -0.00117 -0.00011 0.00000 0.00026 0.00000 83 3PY 0.00000 0.00000 0.00058 0.00000 0.00014 84 3PZ -0.00027 -0.00065 0.00000 -0.00001 0.00000 85 4XX 0.00001 -0.00014 0.00000 0.00000 0.00000 86 4YY 0.00002 -0.00001 0.00000 -0.00003 0.00000 87 4ZZ -0.00001 0.00003 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00014 0.00000 0.00001 89 4XZ -0.00003 0.00000 0.00000 0.00002 0.00000 90 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00002 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00001 -0.00001 0.00004 0.00002 0.00002 97 2S 0.00000 -0.00017 0.00004 0.00010 0.00008 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00002 0.00003 0.00002 0.00004 0.00002 102 2S -0.00055 0.00060 0.00003 0.00017 0.00007 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00010 0.00000 0.00004 0.00000 107 2S -0.00016 0.00121 0.00000 0.00006 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00099 0.00502 0.00000 0.00041 0.00000 112 2S -0.00284 0.00606 0.00000 0.00011 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.00004 0.00000 114 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00003 115 3PZ -0.00004 0.00006 0.00000 0.00001 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00002 0.00000 0.00000 0.00000 0.00001 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00001 0.00003 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00001 -0.00001 0.00006 0.00000 0.00000 137 2S 0.00025 -0.00021 0.00028 -0.00005 0.00001 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00198 -0.00102 0.00240 0.00013 0.00041 142 2S 0.00306 -0.00244 0.00063 0.00003 0.00010 143 3PX -0.00003 -0.00001 0.00000 0.00000 0.00001 144 3PY 0.00002 -0.00005 0.00003 0.00001 0.00001 145 3PZ -0.00001 -0.00001 0.00001 -0.00002 -0.00001 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00001 -0.00001 0.00000 0.00000 -0.00002 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05158 17 2S -0.01222 0.31056 18 2PX 0.00000 0.00000 0.38923 19 2PY 0.00000 0.00000 0.00000 0.38923 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39075 21 3S -0.03376 0.22754 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09658 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09278 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09693 25 4XX -0.00113 -0.00497 0.00000 0.00000 0.00000 26 4YY -0.00114 -0.00504 0.00000 0.00000 0.00000 27 4ZZ -0.00107 -0.00554 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 -0.00017 -0.00045 -0.00083 -0.00007 32 2S -0.00017 0.00424 0.00890 0.01622 0.00151 33 2PX -0.00040 0.00805 0.00329 0.02126 0.00207 34 2PY -0.00087 0.01682 0.02214 0.02791 0.00371 35 2PZ -0.00008 0.00170 0.00196 0.00418 -0.00068 36 3S 0.00022 0.00198 0.01094 0.01934 0.00127 37 3PX -0.00030 0.00491 -0.00258 0.01147 0.00175 38 3PY -0.00098 0.01273 0.01057 0.00664 0.00228 39 3PZ -0.00012 0.00146 0.00081 0.00291 -0.00057 40 4XX 0.00000 0.00001 -0.00041 0.00018 0.00006 41 4YY -0.00004 0.00097 0.00152 -0.00063 0.00031 42 4ZZ 0.00000 -0.00031 -0.00035 -0.00049 0.00003 43 4XY -0.00008 0.00128 0.00011 0.00153 0.00030 44 4XZ -0.00001 0.00011 0.00003 0.00031 0.00028 45 4YZ -0.00001 0.00025 0.00032 0.00027 0.00037 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00003 -0.00015 -0.00004 -0.00001 48 2PX 0.00000 -0.00016 -0.00040 -0.00017 -0.00001 49 2PY 0.00000 -0.00003 -0.00007 -0.00004 0.00000 50 2PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 51 3S 0.00003 -0.00046 -0.00104 -0.00068 -0.00028 52 3PX 0.00013 -0.00218 -0.00304 -0.00174 -0.00038 53 3PY 0.00003 -0.00029 0.00090 -0.00011 0.00015 54 3PZ 0.00000 0.00002 -0.00039 -0.00002 -0.00013 55 4XX 0.00000 0.00001 0.00003 0.00002 0.00000 56 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00005 0.00002 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -0.00017 -0.00079 0.00000 0.00000 67 3PX 0.00001 -0.00042 -0.00175 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 -0.00007 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00003 -0.00015 -0.00005 -0.00001 78 2PX 0.00000 -0.00016 -0.00039 -0.00017 -0.00001 79 2PY 0.00000 -0.00004 -0.00007 -0.00004 0.00000 80 2PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 81 3S 0.00003 -0.00046 -0.00103 -0.00069 -0.00027 82 3PX 0.00013 -0.00216 -0.00302 -0.00176 -0.00037 83 3PY 0.00003 -0.00030 0.00089 -0.00012 0.00015 84 3PZ 0.00000 0.00002 -0.00039 -0.00002 -0.00013 85 4XX 0.00000 0.00001 0.00003 0.00002 0.00000 86 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 87 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 88 4XY 0.00000 0.00001 0.00005 0.00002 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00013 0.00000 -0.00050 0.00000 92 2S 0.00014 -0.00214 -0.00008 -0.00741 0.00002 93 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 94 3PY 0.00000 0.00001 0.00000 0.00007 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00149 0.02564 0.03155 0.00500 0.05535 97 2S -0.00102 0.01392 0.02334 0.00383 0.04037 98 3PX -0.00007 0.00096 -0.00007 0.00014 0.00150 99 3PY -0.00001 0.00014 0.00013 0.00068 0.00021 100 3PZ -0.00013 0.00157 0.00146 0.00021 0.00018 101 9 H 1S -0.00148 0.02563 0.03186 0.00483 0.05520 102 2S -0.00102 0.01391 0.02358 0.00370 0.04027 103 3PX -0.00007 0.00097 -0.00007 0.00013 0.00151 104 3PY -0.00001 0.00013 0.00013 0.00069 0.00020 105 3PZ -0.00013 0.00156 0.00147 0.00020 0.00018 106 10 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 107 2S 0.00002 -0.00036 -0.00063 -0.00023 0.00031 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 -0.00014 -0.00010 -0.00015 -0.00029 112 2S 0.00015 -0.00268 -0.00198 -0.00173 -0.00441 113 3PX 0.00000 0.00000 0.00000 0.00001 0.00001 114 3PY 0.00000 0.00001 0.00001 0.00001 0.00002 115 3PZ 0.00000 0.00000 0.00001 0.00001 0.00000 116 12 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 117 2S 0.00002 -0.00037 -0.00064 -0.00023 0.00032 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00010 0.00024 0.00016 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00010 0.00024 0.00017 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 -0.00013 0.00000 -0.00050 0.00000 142 2S 0.00014 -0.00214 -0.00008 -0.00742 0.00002 143 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 144 3PY 0.00000 0.00001 0.00000 0.00007 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 -0.00014 -0.00010 -0.00014 -0.00029 147 2S 0.00015 -0.00268 -0.00201 -0.00169 -0.00441 148 3PX 0.00000 0.00000 0.00001 0.00001 0.00001 149 3PY 0.00000 0.00001 0.00001 0.00001 0.00002 150 3PZ 0.00000 0.00000 0.00001 0.00001 0.00000 21 22 23 24 25 21 3S 0.28163 22 3PX 0.00000 0.07626 23 3PY 0.00000 0.00000 0.07345 24 3PZ 0.00000 0.00000 0.00000 0.07549 25 4XX -0.00318 0.00000 0.00000 0.00000 0.00063 26 4YY -0.00407 0.00000 0.00000 0.00000 -0.00002 27 4ZZ -0.00392 0.00000 0.00000 0.00000 0.00010 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 0.00043 -0.00050 -0.00072 -0.00007 0.00000 32 2S 0.00223 0.00773 0.01021 0.00096 0.00001 33 2PX 0.00781 -0.00271 0.01329 0.00141 -0.00037 34 2PY 0.02236 0.01303 0.00551 0.00196 0.00017 35 2PZ 0.00181 0.00063 0.00233 -0.00159 0.00005 36 3S -0.00909 0.00951 0.01215 0.00050 -0.00001 37 3PX 0.00397 -0.00524 0.00883 0.00136 -0.00060 38 3PY 0.01681 0.00799 -0.00240 0.00158 0.00018 39 3PZ 0.00149 0.00029 0.00210 -0.00128 0.00005 40 4XX 0.00011 -0.00071 0.00033 0.00009 0.00000 41 4YY 0.00154 0.00106 -0.00022 0.00026 -0.00007 42 4ZZ -0.00092 -0.00039 -0.00081 -0.00020 0.00001 43 4XY 0.00079 -0.00005 0.00015 0.00008 0.00000 44 4XZ 0.00006 -0.00001 0.00009 0.00019 -0.00001 45 4YZ 0.00013 0.00007 0.00002 0.00028 0.00000 46 4 C 1S 0.00002 0.00007 0.00006 0.00000 0.00000 47 2S -0.00071 -0.00181 -0.00073 -0.00005 0.00001 48 2PX -0.00225 -0.00230 -0.00230 0.00010 0.00006 49 2PY -0.00134 -0.00126 -0.00024 0.00018 0.00000 50 2PZ 0.00014 -0.00033 0.00003 0.00004 0.00001 51 3S -0.00086 -0.00287 -0.00259 -0.00051 0.00009 52 3PX -0.00626 -0.00435 -0.00408 -0.00037 0.00038 53 3PY -0.00234 0.00021 0.00025 0.00045 0.00003 54 3PZ 0.00044 -0.00079 0.00002 -0.00020 0.00004 55 4XX 0.00012 0.00020 0.00012 -0.00001 0.00000 56 4YY 0.00007 0.00004 0.00007 -0.00001 0.00000 57 4ZZ -0.00008 -0.00008 -0.00008 0.00001 0.00000 58 4XY 0.00013 0.00018 0.00004 -0.00001 0.00000 59 4XZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 62 2S -0.00017 -0.00042 0.00000 0.00000 0.00000 63 2PX -0.00079 -0.00175 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 -0.00007 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 66 3S -0.00206 -0.00392 0.00000 0.00000 -0.00003 67 3PX -0.00392 -0.00596 0.00000 0.00000 -0.00006 68 3PY 0.00000 0.00000 -0.00016 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00017 0.00000 70 4XX -0.00003 -0.00006 0.00000 0.00000 0.00000 71 4YY 0.00002 0.00002 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00002 0.00007 0.00006 0.00000 0.00000 77 2S -0.00071 -0.00180 -0.00074 -0.00005 0.00001 78 2PX -0.00223 -0.00227 -0.00231 0.00010 0.00006 79 2PY -0.00136 -0.00127 -0.00027 0.00018 0.00000 80 2PZ 0.00014 -0.00032 0.00003 0.00004 0.00001 81 3S -0.00084 -0.00283 -0.00262 -0.00050 0.00009 82 3PX -0.00624 -0.00432 -0.00412 -0.00037 0.00037 83 3PY -0.00238 0.00020 0.00022 0.00046 0.00003 84 3PZ 0.00044 -0.00078 0.00002 -0.00020 0.00004 85 4XX 0.00011 0.00019 0.00012 -0.00001 0.00000 86 4YY 0.00008 0.00004 0.00008 -0.00001 0.00000 87 4ZZ -0.00008 -0.00007 -0.00008 0.00001 0.00000 88 4XY 0.00013 0.00018 0.00004 -0.00001 0.00000 89 4XZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00290 -0.00020 -0.00274 0.00001 -0.00001 92 2S -0.00989 -0.00049 -0.01055 0.00006 -0.00021 93 3PX 0.00001 -0.00002 0.00004 0.00000 0.00000 94 3PY 0.00001 0.00001 0.00020 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 96 8 H 1S 0.03129 0.02005 0.00354 0.03524 -0.00032 97 2S 0.01329 0.02247 0.00410 0.03888 0.00014 98 3PX 0.00055 0.00009 0.00003 0.00034 0.00000 99 3PY 0.00008 0.00003 0.00047 0.00005 0.00000 100 3PZ 0.00085 0.00034 0.00005 -0.00002 -0.00003 101 9 H 1S 0.03126 0.02027 0.00342 0.03515 -0.00031 102 2S 0.01326 0.02272 0.00397 0.03878 0.00017 103 3PX 0.00056 0.00009 0.00003 0.00035 0.00000 104 3PY 0.00008 0.00003 0.00047 0.00005 0.00000 105 3PZ 0.00084 0.00034 0.00005 -0.00002 -0.00003 106 10 H 1S -0.00043 -0.00006 -0.00034 0.00011 0.00000 107 2S -0.00267 -0.00069 -0.00129 0.00134 -0.00001 108 3PX 0.00000 -0.00001 -0.00001 0.00001 0.00000 109 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 110 3PZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 111 11 H 1S -0.00194 -0.00030 -0.00173 -0.00227 0.00000 112 2S -0.00745 -0.00229 -0.00399 -0.00857 0.00004 113 3PX 0.00002 0.00000 0.00004 0.00004 0.00000 114 3PY 0.00005 0.00005 0.00003 0.00006 0.00000 115 3PZ -0.00003 0.00002 -0.00001 -0.00001 0.00000 116 12 H 1S -0.00044 -0.00007 -0.00034 0.00011 0.00000 117 2S -0.00269 -0.00072 -0.00130 0.00136 -0.00001 118 3PX 0.00000 -0.00001 -0.00001 0.00001 0.00000 119 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 120 3PZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 121 13 H 1S 0.00009 0.00011 0.00014 0.00000 0.00000 122 2S 0.00145 0.00158 0.00163 -0.00003 -0.00001 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00001 0.00002 0.00000 0.00000 0.00000 127 2S 0.00008 0.00016 -0.00002 -0.00004 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 132 2S 0.00008 0.00016 -0.00002 -0.00003 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00009 0.00011 0.00015 0.00000 0.00000 137 2S 0.00145 0.00156 0.00165 -0.00003 -0.00001 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S -0.00291 -0.00019 -0.00277 0.00001 -0.00001 142 2S -0.00991 -0.00046 -0.01060 0.00006 -0.00021 143 3PX 0.00001 -0.00002 0.00003 0.00000 0.00000 144 3PY 0.00001 0.00001 0.00020 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 146 18 H 1S -0.00194 -0.00032 -0.00171 -0.00226 0.00000 147 2S -0.00742 -0.00234 -0.00394 -0.00856 0.00004 148 3PX 0.00002 0.00000 0.00004 0.00004 0.00000 149 3PY 0.00005 0.00005 0.00002 0.00006 0.00000 150 3PZ -0.00003 0.00002 -0.00001 -0.00001 0.00000 26 27 28 29 30 26 4YY 0.00137 27 4ZZ -0.00012 0.00098 28 4XY 0.00000 0.00000 0.00104 29 4XZ 0.00000 0.00000 0.00000 0.00136 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00058 31 3 C 1S -0.00005 0.00000 -0.00007 -0.00001 -0.00001 32 2S 0.00099 -0.00030 0.00125 0.00010 0.00024 33 2PX 0.00156 -0.00033 0.00008 0.00002 0.00032 34 2PY -0.00071 -0.00049 0.00155 0.00034 0.00026 35 2PZ 0.00025 0.00003 0.00034 0.00027 0.00037 36 3S 0.00187 -0.00097 0.00069 0.00008 0.00012 37 3PX 0.00123 -0.00046 -0.00004 0.00000 0.00008 38 3PY -0.00042 -0.00063 0.00017 0.00009 0.00002 39 3PZ 0.00019 -0.00017 0.00008 0.00015 0.00029 40 4XX -0.00008 0.00001 0.00001 0.00000 -0.00004 41 4YY 0.00006 -0.00005 -0.00006 -0.00005 0.00001 42 4ZZ -0.00004 0.00002 -0.00004 -0.00001 0.00000 43 4XY -0.00009 -0.00001 0.00006 0.00001 0.00001 44 4XZ 0.00001 0.00000 -0.00001 -0.00001 -0.00002 45 4YZ -0.00001 0.00000 0.00000 -0.00003 -0.00001 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00001 0.00000 0.00000 48 2PX -0.00001 0.00000 0.00004 0.00001 0.00001 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00006 0.00002 0.00007 0.00003 0.00001 52 3PX -0.00020 0.00005 0.00009 0.00005 0.00003 53 3PY 0.00001 -0.00002 0.00000 0.00000 0.00000 54 3PZ -0.00002 0.00000 0.00001 -0.00001 -0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00002 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00002 0.00003 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00001 0.00000 0.00000 78 2PX -0.00001 0.00000 0.00004 0.00001 0.00001 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00006 0.00002 0.00007 0.00003 0.00001 82 3PX -0.00020 0.00005 0.00010 0.00005 0.00003 83 3PY 0.00001 -0.00002 0.00000 0.00000 0.00000 84 3PZ -0.00002 0.00000 0.00001 -0.00001 -0.00001 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00012 0.00000 0.00000 0.00000 0.00000 92 2S 0.00089 -0.00011 -0.00005 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00096 0.00104 0.00024 0.00294 0.00041 97 2S -0.00228 0.00192 0.00006 0.00079 0.00010 98 3PX 0.00000 -0.00006 0.00000 0.00003 -0.00001 99 3PY 0.00001 0.00001 -0.00003 -0.00001 0.00000 100 3PZ -0.00004 0.00001 -0.00001 0.00003 0.00002 101 9 H 1S -0.00096 0.00102 0.00023 0.00296 0.00039 102 2S -0.00230 0.00191 0.00006 0.00079 0.00010 103 3PX 0.00000 -0.00006 0.00000 0.00003 -0.00001 104 3PY 0.00001 0.00001 -0.00003 -0.00001 0.00000 105 3PZ -0.00004 0.00001 -0.00001 0.00003 0.00002 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00003 0.00006 -0.00002 -0.00002 -0.00001 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00001 0.00003 0.00000 0.00005 0.00004 112 2S -0.00025 0.00047 -0.00008 0.00023 0.00014 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00003 0.00006 -0.00002 -0.00002 -0.00001 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00012 0.00000 0.00000 0.00000 0.00000 142 2S 0.00089 -0.00011 -0.00005 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S -0.00001 0.00003 0.00000 0.00005 0.00004 147 2S -0.00025 0.00047 -0.00008 0.00024 0.00013 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05179 32 2S -0.01207 0.30955 33 2PX 0.00000 0.00000 0.39089 34 2PY 0.00000 0.00000 0.00000 0.39057 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38839 36 3S -0.03454 0.22832 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09440 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09476 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09631 40 4XX -0.00112 -0.00513 0.00000 0.00000 0.00000 41 4YY -0.00111 -0.00497 0.00000 0.00000 0.00000 42 4ZZ -0.00108 -0.00556 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 -0.00103 0.00000 -0.00034 47 2S -0.00017 0.00423 0.01994 0.00000 0.00660 48 2PX -0.00103 0.01996 0.04517 0.00000 0.02037 49 2PY 0.00000 0.00000 0.00000 0.00087 0.00000 50 2PZ -0.00034 0.00660 0.02035 0.00000 0.00067 51 3S 0.00033 0.00218 0.02362 0.00001 0.00842 52 3PX -0.00080 0.01289 0.01290 -0.00001 0.01257 53 3PY 0.00000 0.00000 0.00000 0.00203 0.00000 54 3PZ -0.00038 0.00511 0.01198 0.00000 -0.00321 55 4XX -0.00007 0.00160 -0.00002 0.00000 0.00167 56 4YY 0.00000 -0.00029 -0.00078 0.00000 -0.00012 57 4ZZ 0.00000 -0.00016 -0.00001 0.00000 -0.00027 58 4XY 0.00000 0.00000 0.00000 0.00108 0.00000 59 4XZ -0.00007 0.00116 0.00191 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00003 -0.00016 -0.00004 0.00000 63 2PX 0.00000 -0.00015 -0.00039 -0.00007 -0.00003 64 2PY 0.00000 -0.00005 -0.00017 -0.00004 0.00000 65 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 66 3S 0.00002 -0.00071 -0.00224 -0.00135 0.00014 67 3PX 0.00007 -0.00181 -0.00226 -0.00126 -0.00033 68 3PY 0.00006 -0.00074 -0.00232 -0.00026 0.00002 69 3PZ 0.00000 -0.00005 0.00010 0.00018 0.00003 70 4XX 0.00000 0.00001 0.00006 0.00000 0.00001 71 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00004 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 -0.00001 -0.00004 0.00000 78 2PX 0.00000 -0.00001 0.00002 -0.00006 0.00000 79 2PY 0.00000 -0.00004 -0.00006 -0.00003 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 81 3S 0.00004 -0.00057 -0.00037 -0.00065 0.00000 82 3PX 0.00001 -0.00003 0.00028 -0.00016 0.00000 83 3PY 0.00005 -0.00043 -0.00072 0.00071 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00027 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00150 0.02602 0.02319 0.06454 0.00434 92 2S -0.00118 0.01526 0.01710 0.04714 0.00300 93 3PX -0.00005 0.00067 0.00005 0.00122 0.00008 94 3PY -0.00015 0.00189 0.00123 0.00066 0.00021 95 3PZ -0.00001 0.00011 0.00008 0.00021 0.00076 96 8 H 1S 0.00000 -0.00014 -0.00026 -0.00006 -0.00019 97 2S 0.00014 -0.00251 -0.00368 -0.00095 -0.00321 98 3PX 0.00000 0.00000 0.00002 0.00001 0.00001 99 3PY 0.00000 0.00000 0.00002 0.00001 0.00001 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 -0.00014 -0.00025 -0.00024 -0.00005 102 2S 0.00015 -0.00234 -0.00386 -0.00363 -0.00062 103 3PX 0.00000 0.00000 0.00002 0.00002 0.00000 104 3PY 0.00000 0.00001 0.00002 0.00003 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00006 0.00013 -0.00001 -0.00009 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00007 0.00001 0.00000 0.00008 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 -0.00015 -0.00012 0.00000 -0.00041 117 2S 0.00016 -0.00281 -0.00138 0.00000 -0.00712 118 3PX 0.00000 0.00001 0.00001 0.00000 0.00003 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00002 0.00000 0.00002 121 13 H 1S 0.00000 -0.00012 -0.00037 -0.00011 -0.00002 122 2S 0.00014 -0.00223 -0.00571 -0.00157 -0.00028 123 3PX 0.00000 0.00001 0.00006 0.00001 0.00001 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00001 0.00018 -0.00003 0.00002 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00011 0.00035 0.00004 0.00003 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00001 0.00000 0.00003 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00008 0.00002 0.00035 0.00002 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S -0.00147 0.02533 0.00290 0.00000 0.08856 147 2S -0.00095 0.01318 0.00210 0.00000 0.06508 148 3PX -0.00001 0.00008 0.00081 0.00000 0.00018 149 3PY 0.00000 0.00000 0.00000 0.00098 0.00000 150 3PZ -0.00020 0.00258 0.00020 0.00000 0.00224 36 37 38 39 40 36 3S 0.28068 37 3PX 0.00000 0.07549 38 3PY 0.00000 0.00000 0.07371 39 3PZ 0.00000 0.00000 0.00000 0.07525 40 4XX -0.00371 0.00000 0.00000 0.00000 0.00112 41 4YY -0.00380 0.00000 0.00000 0.00000 0.00001 42 4ZZ -0.00378 0.00000 0.00000 0.00000 -0.00008 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 -0.00080 0.00000 -0.00038 -0.00007 47 2S 0.00219 0.01285 0.00000 0.00512 0.00160 48 2PX 0.02369 0.01289 0.00000 0.01200 -0.00002 49 2PY -0.00001 0.00001 0.00203 0.00000 0.00000 50 2PZ 0.00842 0.01255 0.00000 -0.00321 0.00167 51 3S -0.00694 0.01404 0.00001 0.00670 0.00237 52 3PX 0.01411 0.00117 -0.00001 0.00952 0.00021 53 3PY -0.00001 0.00001 0.00269 0.00000 0.00000 54 3PZ 0.00669 0.00950 0.00000 -0.00537 0.00118 55 4XX 0.00237 0.00022 0.00000 0.00118 -0.00001 56 4YY -0.00095 -0.00117 0.00000 -0.00028 0.00001 57 4ZZ -0.00040 -0.00009 0.00000 -0.00065 -0.00014 58 4XY 0.00000 0.00000 0.00058 0.00000 0.00000 59 4XZ 0.00066 0.00026 0.00000 -0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00014 0.00000 0.00000 61 5 C 1S 0.00003 0.00013 0.00003 0.00000 0.00000 62 2S -0.00047 -0.00218 -0.00029 0.00002 0.00001 63 2PX -0.00103 -0.00302 0.00091 -0.00039 0.00003 64 2PY -0.00070 -0.00176 -0.00012 -0.00002 0.00002 65 2PZ -0.00028 -0.00037 0.00015 -0.00013 0.00000 66 3S -0.00086 -0.00626 -0.00236 0.00044 0.00011 67 3PX -0.00283 -0.00430 0.00022 -0.00079 0.00019 68 3PY -0.00264 -0.00412 0.00023 0.00002 0.00012 69 3PZ -0.00051 -0.00036 0.00046 -0.00021 -0.00001 70 4XX 0.00009 0.00037 0.00003 0.00004 0.00000 71 4YY -0.00006 -0.00020 0.00001 -0.00002 0.00000 72 4ZZ 0.00002 0.00005 -0.00002 0.00000 0.00000 73 4XY 0.00007 0.00010 0.00000 0.00001 0.00000 74 4XZ 0.00003 0.00005 0.00000 -0.00001 0.00000 75 4YZ 0.00001 0.00003 0.00000 -0.00001 0.00000 76 6 C 1S 0.00004 0.00001 0.00005 0.00000 0.00000 77 2S -0.00057 -0.00003 -0.00043 0.00000 0.00000 78 2PX -0.00037 0.00028 -0.00072 0.00000 0.00000 79 2PY -0.00065 -0.00016 0.00071 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00027 0.00000 81 3S -0.00301 -0.00021 -0.00139 0.00000 0.00000 82 3PX -0.00021 0.00009 -0.00040 0.00000 0.00002 83 3PY -0.00138 -0.00039 0.00240 0.00000 -0.00004 84 3PZ 0.00000 0.00000 0.00000 -0.00104 0.00000 85 4XX 0.00000 0.00002 -0.00004 0.00000 0.00000 86 4YY 0.00002 -0.00011 0.00007 0.00000 0.00000 87 4ZZ 0.00000 0.00002 -0.00003 0.00000 0.00000 88 4XY 0.00000 0.00001 -0.00004 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.03136 0.01477 0.04019 0.00246 -0.00064 92 2S 0.01452 0.01665 0.04458 0.00241 -0.00074 93 3PX 0.00036 0.00019 0.00028 0.00002 0.00000 94 3PY 0.00107 0.00028 -0.00002 0.00005 -0.00005 95 3PZ 0.00006 0.00002 0.00004 0.00054 -0.00001 96 8 H 1S -0.00184 -0.00304 -0.00053 -0.00064 0.00002 97 2S -0.00612 -0.00908 -0.00130 -0.00411 0.00020 98 3PX 0.00002 0.00003 0.00004 0.00003 0.00000 99 3PY 0.00005 0.00008 0.00000 0.00004 0.00000 100 3PZ -0.00002 -0.00001 0.00001 0.00001 0.00000 101 9 H 1S -0.00266 -0.00116 -0.00168 -0.00013 0.00004 102 2S -0.00932 -0.00490 -0.00615 -0.00079 0.00050 103 3PX 0.00001 0.00004 0.00007 0.00000 0.00000 104 3PY 0.00004 0.00009 0.00007 0.00000 0.00000 105 3PZ -0.00002 -0.00002 -0.00002 0.00000 0.00000 106 10 H 1S 0.00006 0.00014 -0.00002 -0.00016 0.00000 107 2S 0.00087 0.00093 -0.00006 -0.00054 0.00002 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00010 -0.00001 -0.00013 -0.00009 0.00000 112 2S -0.00056 -0.00004 -0.00049 -0.00016 0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY -0.00001 0.00000 -0.00002 -0.00001 0.00000 115 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 116 12 H 1S -0.00256 -0.00206 0.00000 -0.00288 -0.00002 117 2S -0.00988 -0.00437 0.00000 -0.01224 -0.00047 118 3PX 0.00006 0.00002 0.00000 0.00012 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ -0.00003 0.00002 0.00000 0.00005 0.00000 121 13 H 1S -0.00264 -0.00151 -0.00038 -0.00033 0.00005 122 2S -0.00869 -0.00661 -0.00205 -0.00082 0.00025 123 3PX 0.00004 0.00019 0.00003 0.00002 0.00000 124 3PY -0.00003 -0.00002 0.00000 0.00000 0.00000 125 3PZ 0.00002 0.00005 0.00001 -0.00002 0.00000 126 14 H 1S -0.00015 -0.00020 -0.00003 -0.00004 0.00000 127 2S -0.00147 -0.00033 -0.00023 -0.00006 -0.00004 128 3PX -0.00001 -0.00002 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00008 0.00023 -0.00004 0.00003 0.00000 132 2S 0.00123 0.00281 -0.00014 0.00028 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 -0.00001 -0.00001 0.00000 0.00000 137 2S 0.00014 -0.00017 0.00000 -0.00001 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00010 0.00002 0.00022 0.00002 0.00000 142 2S 0.00157 0.00022 0.00281 0.00018 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.03369 0.00217 0.00000 0.05602 -0.00095 147 2S 0.01693 0.00235 0.00001 0.06179 -0.00241 148 3PX 0.00004 0.00053 0.00000 0.00004 0.00001 149 3PY 0.00000 0.00000 0.00060 0.00000 0.00000 150 3PZ 0.00149 0.00005 0.00000 0.00015 -0.00004 41 42 43 44 45 41 4YY 0.00133 42 4ZZ -0.00017 0.00169 43 4XY 0.00000 0.00000 0.00117 44 4XZ 0.00000 0.00000 0.00000 0.00073 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00035 46 4 C 1S 0.00000 0.00000 0.00000 -0.00007 0.00000 47 2S -0.00029 -0.00016 0.00000 0.00116 0.00000 48 2PX -0.00078 -0.00001 0.00000 0.00191 0.00000 49 2PY 0.00000 0.00000 0.00108 0.00000 0.00020 50 2PZ -0.00012 -0.00027 0.00000 0.00000 0.00000 51 3S -0.00095 -0.00040 0.00000 0.00066 0.00000 52 3PX -0.00117 -0.00009 0.00000 0.00026 0.00000 53 3PY 0.00000 0.00000 0.00058 0.00000 0.00014 54 3PZ -0.00028 -0.00065 0.00000 -0.00001 0.00000 55 4XX 0.00001 -0.00014 0.00000 0.00000 0.00000 56 4YY 0.00002 -0.00001 0.00000 -0.00003 0.00000 57 4ZZ -0.00001 0.00003 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00013 0.00000 0.00001 59 4XZ -0.00003 0.00000 0.00000 0.00002 0.00000 60 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00001 0.00000 0.00000 63 2PX 0.00001 -0.00001 0.00005 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00008 -0.00008 0.00013 -0.00001 0.00000 67 3PX 0.00004 -0.00007 0.00018 -0.00001 0.00000 68 3PY 0.00008 -0.00008 0.00004 -0.00001 0.00000 69 3PZ -0.00001 0.00001 -0.00001 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00002 0.00000 0.00000 0.00000 0.00000 82 3PX -0.00011 0.00002 0.00001 0.00000 0.00000 83 3PY 0.00007 -0.00003 -0.00004 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00202 -0.00102 0.00238 0.00012 0.00040 92 2S 0.00311 -0.00245 0.00062 0.00003 0.00010 93 3PX -0.00003 -0.00001 0.00000 0.00000 0.00001 94 3PY 0.00002 -0.00005 0.00003 0.00001 0.00001 95 3PZ -0.00001 -0.00001 0.00001 -0.00002 -0.00001 96 8 H 1S -0.00002 0.00003 0.00002 0.00004 0.00002 97 2S -0.00054 0.00060 0.00002 0.00017 0.00007 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00001 -0.00001 0.00004 0.00002 0.00002 102 2S -0.00001 -0.00017 0.00004 0.00010 0.00008 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00002 0.00000 0.00000 0.00000 0.00001 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00001 -0.00001 0.00000 0.00000 -0.00002 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00010 0.00000 0.00004 0.00000 117 2S -0.00016 0.00121 0.00000 0.00006 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00001 -0.00001 0.00006 0.00000 0.00000 122 2S 0.00024 -0.00021 0.00028 -0.00005 0.00001 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S -0.00001 0.00003 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00002 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S -0.00099 0.00500 0.00000 0.00043 0.00000 147 2S -0.00284 0.00604 0.00000 0.00011 0.00000 148 3PX 0.00000 0.00000 0.00000 -0.00004 0.00000 149 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00003 150 3PZ -0.00004 0.00006 0.00000 0.00001 0.00000 46 47 48 49 50 46 4 C 1S 2.05179 47 2S -0.01207 0.30954 48 2PX 0.00000 0.00000 0.39089 49 2PY 0.00000 0.00000 0.00000 0.39054 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.38841 51 3S -0.03454 0.22828 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.09442 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09471 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.09627 55 4XX -0.00112 -0.00513 0.00000 0.00000 0.00000 56 4YY -0.00111 -0.00497 0.00000 0.00000 0.00000 57 4ZZ -0.00108 -0.00556 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00017 -0.00039 -0.00087 -0.00009 62 2S -0.00017 0.00423 0.00793 0.01691 0.00172 63 2PX -0.00044 0.00876 0.00309 0.02194 0.00195 64 2PY -0.00083 0.01631 0.02107 0.02835 0.00426 65 2PZ -0.00007 0.00153 0.00206 0.00378 -0.00069 66 3S 0.00043 0.00223 0.00768 0.02250 0.00184 67 3PX -0.00049 0.00763 -0.00275 0.01295 0.00063 68 3PY -0.00073 0.01027 0.01321 0.00569 0.00237 69 3PZ -0.00007 0.00098 0.00140 0.00200 -0.00160 70 4XX 0.00000 0.00000 -0.00036 0.00015 0.00005 71 4YY -0.00005 0.00100 0.00156 -0.00070 0.00026 72 4ZZ 0.00000 -0.00030 -0.00033 -0.00049 0.00003 73 4XY -0.00007 0.00123 0.00007 0.00156 0.00034 74 4XZ -0.00001 0.00010 0.00002 0.00034 0.00027 75 4YZ -0.00001 0.00024 0.00032 0.00027 0.00036 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00003 0.00000 -0.00016 -0.00002 78 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 79 2PY 0.00000 -0.00016 0.00000 -0.00058 -0.00006 80 2PZ 0.00000 -0.00002 0.00000 -0.00006 0.00000 81 3S 0.00002 -0.00084 0.00000 -0.00340 0.00007 82 3PX 0.00000 0.00000 0.00026 -0.00001 0.00000 83 3PY 0.00011 -0.00251 0.00000 -0.00540 -0.00012 84 3PZ 0.00000 -0.00024 0.00000 -0.00100 -0.00010 85 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 86 4YY 0.00000 0.00002 0.00000 0.00010 0.00001 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 91 7 H 1S 0.00000 -0.00012 -0.00036 -0.00011 -0.00002 92 2S 0.00014 -0.00224 -0.00569 -0.00160 -0.00028 93 3PX 0.00000 0.00001 0.00006 0.00001 0.00001 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 -0.00001 0.00018 -0.00003 0.00002 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00011 0.00035 0.00004 0.00003 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00007 0.00001 0.00001 0.00008 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00005 0.00013 -0.00001 -0.00009 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00147 0.02534 0.00289 0.00001 0.08858 117 2S -0.00095 0.01320 0.00209 0.00000 0.06507 118 3PX -0.00001 0.00008 0.00081 0.00000 0.00018 119 3PY 0.00000 0.00000 0.00000 0.00098 0.00000 120 3PZ -0.00020 0.00258 0.00020 0.00000 0.00224 121 13 H 1S -0.00150 0.02605 0.02355 0.06422 0.00432 122 2S -0.00118 0.01530 0.01735 0.04688 0.00299 123 3PX -0.00005 0.00068 0.00004 0.00124 0.00008 124 3PY -0.00015 0.00189 0.00125 0.00064 0.00021 125 3PZ -0.00001 0.00011 0.00008 0.00020 0.00076 126 14 H 1S 0.00000 -0.00014 -0.00025 -0.00006 -0.00019 127 2S 0.00014 -0.00251 -0.00364 -0.00097 -0.00323 128 3PX 0.00000 0.00000 0.00002 0.00001 0.00001 129 3PY 0.00000 0.00000 0.00002 0.00001 0.00001 130 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 131 15 H 1S 0.00000 -0.00014 -0.00025 -0.00024 -0.00005 132 2S 0.00015 -0.00234 -0.00385 -0.00366 -0.00061 133 3PX 0.00000 0.00000 0.00002 0.00002 0.00000 134 3PY 0.00000 0.00001 0.00002 0.00003 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00008 0.00002 0.00035 0.00002 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 0.00000 0.00003 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 -0.00015 -0.00012 0.00000 -0.00041 147 2S 0.00016 -0.00281 -0.00138 0.00000 -0.00712 148 3PX 0.00000 0.00001 0.00001 0.00000 0.00003 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00002 0.00000 0.00002 51 52 53 54 55 51 3S 0.28050 52 3PX 0.00000 0.07549 53 3PY 0.00000 0.00000 0.07363 54 3PZ 0.00000 0.00000 0.00000 0.07520 55 4XX -0.00371 0.00000 0.00000 0.00000 0.00112 56 4YY -0.00379 0.00000 0.00000 0.00000 0.00001 57 4ZZ -0.00378 0.00000 0.00000 0.00000 -0.00008 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00022 -0.00030 -0.00098 -0.00012 0.00000 62 2S 0.00197 0.00484 0.01279 0.00148 0.00000 63 2PX 0.01077 -0.00262 0.01046 0.00080 -0.00039 64 2PY 0.01944 0.01138 0.00685 0.00296 0.00016 65 2PZ 0.00129 0.00175 0.00233 -0.00057 0.00006 66 3S -0.00905 0.00390 0.01692 0.00151 0.00009 67 3PX 0.00938 -0.00524 0.00793 0.00028 -0.00071 68 3PY 0.01223 0.00877 -0.00230 0.00213 0.00030 69 3PZ 0.00051 0.00136 0.00161 -0.00128 0.00009 70 4XX -0.00003 -0.00059 0.00015 0.00004 0.00000 71 4YY 0.00189 0.00123 -0.00041 0.00020 -0.00008 72 4ZZ -0.00097 -0.00045 -0.00063 -0.00018 0.00001 73 4XY 0.00068 -0.00004 0.00017 0.00008 0.00001 74 4XZ 0.00008 0.00001 0.00009 0.00015 0.00000 75 4YZ 0.00012 0.00008 0.00002 0.00029 -0.00004 76 6 C 1S 0.00002 0.00000 0.00011 0.00000 0.00000 77 2S -0.00084 0.00000 -0.00250 -0.00024 0.00000 78 2PX 0.00000 0.00026 0.00000 0.00000 0.00000 79 2PY -0.00339 0.00001 -0.00537 -0.00101 -0.00001 80 2PZ 0.00007 0.00000 -0.00012 -0.00010 0.00000 81 3S -0.00416 -0.00001 -0.00907 -0.00005 -0.00007 82 3PX 0.00001 0.00068 -0.00001 0.00000 0.00000 83 3PY -0.00907 0.00001 -0.00974 -0.00127 -0.00017 84 3PZ -0.00006 0.00000 -0.00125 -0.00066 -0.00003 85 4XX -0.00007 0.00000 -0.00017 -0.00003 0.00000 86 4YY 0.00031 0.00000 0.00061 0.00007 0.00000 87 4ZZ -0.00001 0.00000 -0.00001 0.00000 0.00000 88 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 90 4YZ -0.00001 0.00000 0.00002 0.00000 0.00000 91 7 H 1S -0.00264 -0.00151 -0.00040 -0.00032 0.00005 92 2S -0.00868 -0.00661 -0.00210 -0.00081 0.00024 93 3PX 0.00004 0.00019 0.00003 0.00002 0.00000 94 3PY -0.00003 -0.00002 0.00000 0.00000 0.00000 95 3PZ 0.00002 0.00005 0.00001 -0.00002 0.00000 96 8 H 1S -0.00015 -0.00020 -0.00003 -0.00004 0.00000 97 2S -0.00145 -0.00032 -0.00022 -0.00006 -0.00004 98 3PX -0.00001 -0.00002 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00008 0.00023 -0.00004 0.00003 0.00000 102 2S 0.00122 0.00281 -0.00014 0.00029 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00010 -0.00002 -0.00013 -0.00009 0.00000 107 2S -0.00054 -0.00004 -0.00047 -0.00016 0.00001 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY -0.00001 0.00000 -0.00001 -0.00001 0.00000 110 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 111 11 H 1S 0.00006 0.00015 -0.00002 -0.00016 0.00000 112 2S 0.00087 0.00095 -0.00005 -0.00055 0.00002 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.03372 0.00216 0.00001 0.05600 -0.00095 117 2S 0.01699 0.00234 0.00001 0.06175 -0.00242 118 3PX 0.00004 0.00054 0.00000 0.00004 0.00001 119 3PY 0.00000 0.00000 0.00060 0.00000 0.00000 120 3PZ 0.00149 0.00005 0.00000 0.00015 -0.00004 121 13 H 1S 0.03142 0.01497 0.03994 0.00244 -0.00063 122 2S 0.01464 0.01686 0.04429 0.00239 -0.00071 123 3PX 0.00037 0.00019 0.00028 0.00002 0.00000 124 3PY 0.00106 0.00028 -0.00002 0.00005 -0.00005 125 3PZ 0.00006 0.00002 0.00004 0.00054 -0.00001 126 14 H 1S -0.00184 -0.00302 -0.00054 -0.00064 0.00002 127 2S -0.00611 -0.00900 -0.00134 -0.00413 0.00020 128 3PX 0.00002 0.00003 0.00004 0.00003 0.00000 129 3PY 0.00005 0.00008 0.00000 0.00004 0.00000 130 3PZ -0.00002 -0.00001 0.00001 0.00001 0.00000 131 15 H 1S -0.00265 -0.00116 -0.00168 -0.00013 0.00004 132 2S -0.00931 -0.00489 -0.00619 -0.00077 0.00050 133 3PX 0.00001 0.00004 0.00007 0.00000 0.00000 134 3PY 0.00004 0.00009 0.00007 0.00000 0.00000 135 3PZ -0.00002 -0.00002 -0.00002 0.00000 0.00000 136 16 H 1S 0.00010 0.00002 0.00022 0.00002 0.00000 137 2S 0.00156 0.00021 0.00281 0.00018 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 -0.00001 -0.00001 0.00000 0.00000 142 2S 0.00014 -0.00017 0.00000 -0.00001 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S -0.00256 -0.00205 0.00000 -0.00288 -0.00002 147 2S -0.00988 -0.00437 0.00000 -0.01224 -0.00047 148 3PX 0.00006 0.00002 0.00000 0.00012 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ -0.00003 0.00002 0.00000 0.00005 0.00000 56 57 58 59 60 56 4YY 0.00133 57 4ZZ -0.00017 0.00169 58 4XY 0.00000 0.00000 0.00117 59 4XZ 0.00000 0.00000 0.00000 0.00073 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00036 61 5 C 1S -0.00004 0.00000 -0.00007 -0.00001 -0.00001 62 2S 0.00098 -0.00031 0.00126 0.00011 0.00025 63 2PX 0.00152 -0.00035 0.00010 0.00002 0.00032 64 2PY -0.00062 -0.00049 0.00153 0.00031 0.00028 65 2PZ 0.00032 0.00003 0.00030 0.00027 0.00037 66 3S 0.00157 -0.00091 0.00078 0.00006 0.00013 67 3PX 0.00105 -0.00038 -0.00004 -0.00001 0.00007 68 3PY -0.00021 -0.00081 0.00015 0.00009 0.00002 69 3PZ 0.00027 -0.00020 0.00008 0.00019 0.00028 70 4XX -0.00007 0.00001 0.00000 -0.00001 0.00000 71 4YY 0.00006 -0.00004 -0.00009 0.00001 -0.00001 72 4ZZ -0.00005 0.00002 -0.00001 0.00000 0.00000 73 4XY -0.00006 -0.00004 0.00005 -0.00001 0.00000 74 4XZ -0.00005 -0.00001 0.00001 -0.00001 -0.00003 75 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00001 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00002 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00010 0.00000 0.00000 0.00000 0.00001 80 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 81 3S 0.00031 -0.00001 0.00000 0.00000 -0.00001 82 3PX 0.00000 0.00000 -0.00004 0.00001 0.00000 83 3PY 0.00061 -0.00001 0.00000 0.00000 0.00002 84 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00001 -0.00001 0.00006 0.00000 0.00000 92 2S 0.00025 -0.00021 0.00028 -0.00005 0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S -0.00001 0.00003 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 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 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00001 -0.00001 0.00000 0.00000 -0.00002 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00002 0.00000 0.00000 0.00000 0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00099 0.00500 0.00000 0.00043 0.00000 117 2S -0.00284 0.00604 0.00000 0.00011 0.00000 118 3PX 0.00000 0.00000 0.00000 -0.00004 0.00000 119 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00003 120 3PZ -0.00004 0.00006 0.00000 0.00001 0.00000 121 13 H 1S 0.00199 -0.00102 0.00240 0.00012 0.00040 122 2S 0.00307 -0.00246 0.00063 0.00003 0.00010 123 3PX -0.00003 -0.00001 0.00000 0.00000 0.00001 124 3PY 0.00002 -0.00005 0.00003 0.00001 0.00000 125 3PZ -0.00001 -0.00001 0.00001 -0.00002 -0.00001 126 14 H 1S -0.00002 0.00003 0.00002 0.00004 0.00002 127 2S -0.00054 0.00061 0.00003 0.00017 0.00007 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00001 -0.00001 0.00004 0.00002 0.00002 132 2S -0.00001 -0.00017 0.00004 0.00010 0.00008 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S -0.00002 0.00000 0.00000 0.00000 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00010 0.00000 0.00004 0.00000 147 2S -0.00016 0.00121 0.00000 0.00006 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05158 62 2S -0.01222 0.31056 63 2PX 0.00000 0.00000 0.38924 64 2PY 0.00000 0.00000 0.00000 0.38914 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.39077 66 3S -0.03376 0.22759 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.09664 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09279 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.09691 70 4XX -0.00113 -0.00498 0.00000 0.00000 0.00000 71 4YY -0.00114 -0.00503 0.00000 0.00000 0.00000 72 4ZZ -0.00107 -0.00554 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00017 -0.00045 -0.00083 -0.00007 77 2S -0.00017 0.00423 0.00887 0.01626 0.00147 78 2PX -0.00040 0.00801 0.00324 0.02122 0.00202 79 2PY -0.00087 0.01688 0.02214 0.02816 0.00363 80 2PZ -0.00008 0.00166 0.00191 0.00411 -0.00067 81 3S 0.00022 0.00198 0.01091 0.01939 0.00123 82 3PX -0.00030 0.00488 -0.00258 0.01144 0.00171 83 3PY -0.00098 0.01278 0.01055 0.00678 0.00224 84 3PZ -0.00011 0.00144 0.00079 0.00287 -0.00056 85 4XX 0.00000 0.00000 -0.00040 0.00018 0.00006 86 4YY -0.00004 0.00098 0.00153 -0.00063 0.00031 87 4ZZ 0.00000 -0.00031 -0.00035 -0.00049 0.00003 88 4XY -0.00008 0.00128 0.00011 0.00154 0.00029 89 4XZ -0.00001 0.00010 0.00002 0.00030 0.00028 90 4YZ -0.00001 0.00024 0.00032 0.00027 0.00038 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00010 0.00024 0.00017 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 -0.00014 -0.00010 -0.00014 -0.00029 107 2S 0.00015 -0.00267 -0.00200 -0.00172 -0.00439 108 3PX 0.00000 0.00000 0.00001 0.00001 0.00001 109 3PY 0.00000 0.00001 0.00001 0.00001 0.00002 110 3PZ 0.00000 0.00000 0.00001 0.00001 0.00000 111 11 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 112 2S 0.00002 -0.00036 -0.00063 -0.00023 0.00031 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 -0.00014 -0.00010 -0.00014 -0.00029 117 2S 0.00015 -0.00268 -0.00199 -0.00170 -0.00442 118 3PX 0.00000 0.00000 0.00001 0.00001 0.00001 119 3PY 0.00000 0.00001 0.00001 0.00001 0.00002 120 3PZ 0.00000 0.00000 0.00001 0.00001 0.00000 121 13 H 1S 0.00000 -0.00013 0.00000 -0.00050 0.00000 122 2S 0.00014 -0.00214 -0.00008 -0.00741 0.00002 123 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 124 3PY 0.00000 0.00001 0.00000 0.00007 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S -0.00149 0.02565 0.03142 0.00488 0.05560 127 2S -0.00102 0.01391 0.02325 0.00374 0.04055 128 3PX -0.00007 0.00096 -0.00007 0.00013 0.00150 129 3PY -0.00001 0.00013 0.00013 0.00069 0.00021 130 3PZ -0.00013 0.00157 0.00146 0.00021 0.00019 131 15 H 1S -0.00149 0.02564 0.03201 0.00494 0.05498 132 2S -0.00102 0.01390 0.02369 0.00378 0.04010 133 3PX -0.00007 0.00097 -0.00007 0.00014 0.00151 134 3PY -0.00001 0.00014 0.00013 0.00069 0.00021 135 3PZ -0.00012 0.00155 0.00147 0.00021 0.00017 136 16 H 1S 0.00000 -0.00013 0.00000 -0.00050 0.00000 137 2S 0.00014 -0.00215 -0.00008 -0.00741 0.00002 138 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 139 3PY 0.00000 0.00001 0.00000 0.00007 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00010 0.00024 0.00016 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 147 2S 0.00002 -0.00037 -0.00064 -0.00024 0.00032 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.28174 67 3PX 0.00000 0.07634 68 3PY 0.00000 0.00000 0.07348 69 3PZ 0.00000 0.00000 0.00000 0.07546 70 4XX -0.00319 0.00000 0.00000 0.00000 0.00063 71 4YY -0.00406 0.00000 0.00000 0.00000 -0.00002 72 4ZZ -0.00393 0.00000 0.00000 0.00000 0.00010 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00043 -0.00050 -0.00072 -0.00007 0.00000 77 2S 0.00224 0.00772 0.01023 0.00094 0.00001 78 2PX 0.00777 -0.00272 0.01327 0.00137 -0.00036 79 2PY 0.02244 0.01302 0.00563 0.00191 0.00017 80 2PZ 0.00177 0.00061 0.00228 -0.00159 0.00004 81 3S -0.00905 0.00949 0.01216 0.00047 -0.00002 82 3PX 0.00392 -0.00523 0.00880 0.00133 -0.00060 83 3PY 0.01685 0.00797 -0.00234 0.00154 0.00018 84 3PZ 0.00146 0.00028 0.00206 -0.00129 0.00004 85 4XX 0.00011 -0.00071 0.00032 0.00009 0.00000 86 4YY 0.00156 0.00106 -0.00022 0.00026 -0.00007 87 4ZZ -0.00092 -0.00039 -0.00081 -0.00020 0.00001 88 4XY 0.00079 -0.00005 0.00015 0.00008 0.00000 89 4XZ 0.00005 -0.00001 0.00008 0.00019 -0.00001 90 4YZ 0.00013 0.00007 0.00002 0.00028 0.00000 91 7 H 1S 0.00009 0.00011 0.00015 0.00000 0.00000 92 2S 0.00145 0.00156 0.00165 -0.00003 -0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 97 2S 0.00008 0.00016 -0.00002 -0.00004 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 102 2S 0.00008 0.00015 -0.00002 -0.00003 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00194 -0.00032 -0.00172 -0.00226 0.00000 107 2S -0.00744 -0.00233 -0.00397 -0.00853 0.00004 108 3PX 0.00002 0.00000 0.00004 0.00004 0.00000 109 3PY 0.00005 0.00005 0.00003 0.00006 0.00000 110 3PZ -0.00003 0.00002 -0.00001 -0.00001 0.00000 111 11 H 1S -0.00043 -0.00007 -0.00033 0.00011 0.00000 112 2S -0.00267 -0.00072 -0.00127 0.00134 -0.00001 113 3PX 0.00000 -0.00001 -0.00001 0.00001 0.00000 114 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 115 3PZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 116 12 H 1S -0.00194 -0.00031 -0.00172 -0.00227 0.00000 117 2S -0.00745 -0.00230 -0.00396 -0.00857 0.00004 118 3PX 0.00002 0.00000 0.00004 0.00004 0.00000 119 3PY 0.00005 0.00005 0.00002 0.00006 0.00000 120 3PZ -0.00003 0.00002 -0.00001 -0.00001 0.00000 121 13 H 1S -0.00291 -0.00019 -0.00274 0.00001 -0.00001 122 2S -0.00989 -0.00046 -0.01054 0.00005 -0.00021 123 3PX 0.00001 -0.00002 0.00003 0.00000 0.00000 124 3PY 0.00001 0.00001 0.00020 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 126 14 H 1S 0.03128 0.01998 0.00346 0.03540 -0.00033 127 2S 0.01324 0.02239 0.00401 0.03906 0.00013 128 3PX 0.00055 0.00010 0.00003 0.00034 0.00000 129 3PY 0.00008 0.00003 0.00047 0.00005 0.00000 130 3PZ 0.00085 0.00034 0.00005 -0.00002 -0.00003 131 15 H 1S 0.03123 0.02037 0.00349 0.03498 -0.00030 132 2S 0.01315 0.02284 0.00406 0.03859 0.00019 133 3PX 0.00056 0.00009 0.00003 0.00034 0.00000 134 3PY 0.00008 0.00003 0.00047 0.00005 0.00000 135 3PZ 0.00084 0.00034 0.00005 -0.00002 -0.00003 136 16 H 1S -0.00290 -0.00020 -0.00277 0.00001 -0.00001 137 2S -0.00989 -0.00048 -0.01059 0.00006 -0.00021 138 3PX 0.00001 -0.00002 0.00004 0.00000 0.00000 139 3PY 0.00001 0.00001 0.00020 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 141 17 H 1S 0.00009 0.00011 0.00014 0.00000 0.00000 142 2S 0.00145 0.00158 0.00163 -0.00003 -0.00001 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S -0.00044 -0.00006 -0.00035 0.00011 0.00000 147 2S -0.00272 -0.00070 -0.00131 0.00136 -0.00001 148 3PX 0.00000 -0.00001 -0.00001 0.00001 0.00000 149 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 150 3PZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00137 72 4ZZ -0.00012 0.00098 73 4XY 0.00000 0.00000 0.00104 74 4XZ 0.00000 0.00000 0.00000 0.00136 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00058 76 6 C 1S -0.00005 0.00000 -0.00007 -0.00001 -0.00001 77 2S 0.00100 -0.00030 0.00124 0.00010 0.00023 78 2PX 0.00156 -0.00033 0.00008 0.00002 0.00031 79 2PY -0.00070 -0.00049 0.00156 0.00033 0.00026 80 2PZ 0.00025 0.00003 0.00033 0.00028 0.00037 81 3S 0.00189 -0.00098 0.00069 0.00008 0.00012 82 3PX 0.00124 -0.00045 -0.00004 0.00001 0.00008 83 3PY -0.00041 -0.00064 0.00017 0.00009 0.00002 84 3PZ 0.00019 -0.00017 0.00008 0.00015 0.00030 85 4XX -0.00008 0.00001 0.00001 0.00000 -0.00004 86 4YY 0.00006 -0.00005 -0.00006 -0.00005 0.00001 87 4ZZ -0.00004 0.00002 -0.00004 -0.00001 0.00000 88 4XY -0.00009 -0.00001 0.00006 0.00001 0.00001 89 4XZ 0.00001 0.00000 -0.00001 -0.00001 -0.00002 90 4YZ -0.00001 0.00000 0.00000 -0.00003 -0.00001 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 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 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00001 0.00003 0.00000 0.00005 0.00004 107 2S -0.00025 0.00047 -0.00008 0.00024 0.00014 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00003 0.00006 -0.00002 -0.00002 -0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00001 0.00003 0.00000 0.00005 0.00004 117 2S -0.00025 0.00048 -0.00008 0.00024 0.00013 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00012 0.00000 0.00000 0.00000 0.00000 122 2S 0.00089 -0.00011 -0.00005 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S -0.00096 0.00106 0.00023 0.00294 0.00040 127 2S -0.00229 0.00194 0.00006 0.00079 0.00010 128 3PX 0.00000 -0.00006 0.00000 0.00003 -0.00001 129 3PY 0.00001 0.00001 -0.00003 -0.00001 0.00000 130 3PZ -0.00004 0.00001 -0.00001 0.00003 0.00002 131 15 H 1S -0.00096 0.00101 0.00024 0.00296 0.00040 132 2S -0.00229 0.00188 0.00006 0.00079 0.00010 133 3PX 0.00000 -0.00006 0.00000 0.00003 -0.00001 134 3PY 0.00001 0.00001 -0.00003 -0.00001 0.00000 135 3PZ -0.00004 0.00001 -0.00001 0.00003 0.00002 136 16 H 1S 0.00012 0.00000 0.00000 0.00000 0.00000 137 2S 0.00089 -0.00010 -0.00005 0.00000 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00003 0.00006 -0.00002 -0.00002 -0.00001 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05178 77 2S -0.01207 0.30955 78 2PX 0.00000 0.00000 0.39086 79 2PY 0.00000 0.00000 0.00000 0.39052 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.38852 81 3S -0.03453 0.22824 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.09429 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.09477 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.09643 85 4XX -0.00112 -0.00512 0.00000 0.00000 0.00000 86 4YY -0.00111 -0.00497 0.00000 0.00000 0.00000 87 4ZZ -0.00108 -0.00557 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 0.00003 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00011 0.00035 0.00004 0.00003 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00001 0.00019 -0.00003 0.00002 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00147 0.02532 0.00280 0.00000 0.08867 107 2S -0.00095 0.01319 0.00203 0.00000 0.06517 108 3PX -0.00001 0.00007 0.00082 0.00000 0.00017 109 3PY 0.00000 0.00000 0.00000 0.00098 0.00000 110 3PZ -0.00020 0.00258 0.00019 0.00000 0.00225 111 11 H 1S 0.00000 -0.00015 -0.00012 0.00000 -0.00041 112 2S 0.00016 -0.00281 -0.00140 0.00000 -0.00711 113 3PX 0.00000 0.00001 0.00001 0.00000 0.00003 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00002 0.00000 0.00002 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00007 0.00001 0.00000 0.00008 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00008 0.00002 0.00035 0.00002 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 -0.00014 -0.00025 -0.00024 -0.00005 127 2S 0.00015 -0.00234 -0.00382 -0.00365 -0.00063 128 3PX 0.00000 0.00000 0.00002 0.00002 0.00000 129 3PY 0.00000 0.00001 0.00002 0.00003 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 -0.00014 -0.00026 -0.00006 -0.00019 132 2S 0.00014 -0.00251 -0.00369 -0.00097 -0.00318 133 3PX 0.00000 0.00000 0.00002 0.00001 0.00001 134 3PY 0.00000 0.00000 0.00002 0.00001 0.00001 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S -0.00150 0.02603 0.02320 0.06430 0.00458 137 2S -0.00118 0.01527 0.01710 0.04695 0.00317 138 3PX -0.00005 0.00067 0.00005 0.00122 0.00009 139 3PY -0.00015 0.00189 0.00123 0.00064 0.00022 140 3PZ -0.00001 0.00011 0.00008 0.00022 0.00075 141 17 H 1S 0.00000 -0.00013 -0.00037 -0.00011 -0.00002 142 2S 0.00014 -0.00224 -0.00574 -0.00157 -0.00027 143 3PX 0.00000 0.00001 0.00006 0.00001 0.00001 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00005 0.00013 -0.00001 -0.00009 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.28049 82 3PX 0.00000 0.07532 83 3PY 0.00000 0.00000 0.07377 84 3PZ 0.00000 0.00000 0.00000 0.07540 85 4XX -0.00371 0.00000 0.00000 0.00000 0.00112 86 4YY -0.00379 0.00000 0.00000 0.00000 0.00001 87 4ZZ -0.00379 0.00000 0.00000 0.00000 -0.00008 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00001 -0.00001 0.00000 0.00000 92 2S 0.00014 -0.00016 -0.00001 -0.00001 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00008 0.00023 -0.00004 0.00003 0.00000 97 2S 0.00122 0.00280 -0.00014 0.00028 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00015 -0.00019 -0.00003 -0.00004 0.00000 102 2S -0.00142 -0.00028 -0.00022 -0.00006 -0.00004 103 3PX -0.00001 -0.00002 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.03362 0.00210 0.00000 0.05617 -0.00095 107 2S 0.01686 0.00228 -0.00001 0.06197 -0.00242 108 3PX 0.00004 0.00054 0.00000 0.00004 0.00001 109 3PY 0.00000 0.00000 0.00060 0.00000 0.00000 110 3PZ 0.00149 0.00005 0.00000 0.00016 -0.00004 111 11 H 1S -0.00255 -0.00206 0.00000 -0.00288 -0.00002 112 2S -0.00984 -0.00439 0.00000 -0.01223 -0.00047 113 3PX 0.00006 0.00002 0.00000 0.00012 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00003 0.00002 0.00000 0.00004 0.00000 116 12 H 1S -0.00010 -0.00001 -0.00014 -0.00009 0.00000 117 2S -0.00059 -0.00004 -0.00052 -0.00015 0.00001 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY -0.00001 0.00000 -0.00002 -0.00001 0.00000 120 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 121 13 H 1S 0.00010 0.00002 0.00022 0.00002 0.00000 122 2S 0.00157 0.00022 0.00282 0.00018 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S -0.00266 -0.00115 -0.00168 -0.00014 0.00004 127 2S -0.00933 -0.00483 -0.00618 -0.00081 0.00049 128 3PX 0.00001 0.00004 0.00007 0.00000 0.00000 129 3PY 0.00004 0.00009 0.00007 0.00000 0.00000 130 3PZ -0.00002 -0.00002 -0.00002 0.00000 0.00000 131 15 H 1S -0.00185 -0.00304 -0.00053 -0.00063 0.00002 132 2S -0.00613 -0.00910 -0.00132 -0.00407 0.00021 133 3PX 0.00002 0.00003 0.00004 0.00003 0.00000 134 3PY 0.00005 0.00008 0.00000 0.00004 0.00000 135 3PZ -0.00002 -0.00001 0.00001 0.00001 0.00000 136 16 H 1S 0.03139 0.01478 0.04004 0.00260 -0.00064 137 2S 0.01460 0.01666 0.04442 0.00256 -0.00075 138 3PX 0.00036 0.00019 0.00028 0.00002 0.00000 139 3PY 0.00106 0.00028 -0.00002 0.00005 -0.00004 140 3PZ 0.00006 0.00002 0.00005 0.00053 -0.00001 141 17 H 1S -0.00266 -0.00152 -0.00037 -0.00032 0.00005 142 2S -0.00875 -0.00665 -0.00201 -0.00079 0.00025 143 3PX 0.00004 0.00019 0.00003 0.00002 0.00000 144 3PY -0.00003 -0.00002 0.00000 0.00000 0.00000 145 3PZ 0.00002 0.00005 0.00001 -0.00002 0.00000 146 18 H 1S 0.00006 0.00015 -0.00002 -0.00016 0.00000 147 2S 0.00085 0.00095 -0.00006 -0.00055 0.00002 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4YY 0.00133 87 4ZZ -0.00017 0.00169 88 4XY 0.00000 0.00000 0.00117 89 4XZ 0.00000 0.00000 0.00000 0.00073 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00036 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00003 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00099 0.00501 0.00000 0.00042 0.00000 107 2S -0.00284 0.00605 0.00000 0.00011 0.00000 108 3PX 0.00000 0.00000 0.00000 -0.00004 0.00000 109 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00003 110 3PZ -0.00004 0.00006 0.00000 0.00001 0.00000 111 11 H 1S 0.00000 0.00010 0.00000 0.00004 0.00000 112 2S -0.00016 0.00121 0.00000 0.00006 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00001 -0.00001 0.00000 0.00000 -0.00002 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S -0.00002 0.00000 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00001 -0.00001 0.00003 0.00002 0.00002 127 2S 0.00000 -0.00017 0.00004 0.00010 0.00008 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S -0.00002 0.00003 0.00002 0.00004 0.00002 132 2S -0.00054 0.00060 0.00003 0.00017 0.00007 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00200 -0.00102 0.00237 0.00013 0.00043 137 2S 0.00308 -0.00244 0.00062 0.00003 0.00010 138 3PX -0.00003 -0.00001 0.00000 0.00000 0.00001 139 3PY 0.00002 -0.00005 0.00003 0.00001 0.00001 140 3PZ -0.00001 -0.00001 0.00001 -0.00002 -0.00001 141 17 H 1S 0.00001 -0.00001 0.00006 0.00000 0.00000 142 2S 0.00024 -0.00021 0.00028 -0.00005 0.00001 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00002 0.00000 0.00000 0.00000 0.00001 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21617 92 2S 0.12434 0.18073 93 3PX 0.00000 0.00000 0.00021 94 3PY 0.00000 0.00000 0.00000 0.00035 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00015 96 8 H 1S -0.00003 -0.00156 0.00000 0.00000 0.00000 97 2S -0.00174 -0.00792 0.00001 -0.00003 -0.00001 98 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 100 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00015 0.00000 0.00000 0.00000 102 2S 0.00015 0.00150 -0.00001 -0.00002 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00011 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00001 -0.00051 0.00000 0.00000 0.00000 117 2S -0.00061 -0.00292 -0.00001 -0.00001 -0.00002 118 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 121 13 H 1S -0.00001 -0.00059 0.00000 0.00000 0.00000 122 2S -0.00059 -0.00246 -0.00004 0.00000 0.00000 123 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00011 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00020 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00013 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S -0.00039 -0.00642 0.00001 0.00000 0.00007 147 2S -0.00695 -0.02191 -0.00001 -0.00007 0.00030 148 3PX 0.00002 0.00009 0.00000 0.00000 0.00000 149 3PY 0.00004 0.00021 0.00000 0.00000 0.00000 150 3PZ 0.00002 -0.00004 0.00000 0.00000 0.00000 96 97 98 99 100 96 8 H 1S 0.21613 97 2S 0.12502 0.18436 98 3PX 0.00000 0.00000 0.00025 99 3PY 0.00000 0.00000 0.00000 0.00015 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00031 101 9 H 1S -0.00039 -0.00672 0.00000 0.00001 0.00007 102 2S -0.00672 -0.02160 0.00000 0.00002 0.00022 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00001 0.00002 0.00000 0.00000 0.00000 105 3PZ 0.00007 0.00022 0.00000 0.00000 0.00001 106 10 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00004 -0.00162 0.00000 0.00000 0.00000 112 2S -0.00172 -0.00749 -0.00004 0.00000 0.00000 113 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00018 0.00000 0.00000 0.00000 117 2S 0.00022 0.00270 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00011 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00001 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00004 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 -0.00020 0.00000 0.00000 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00015 0.00000 0.00000 0.00000 142 2S 0.00015 0.00154 0.00000 -0.00003 0.00000 143 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 144 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00042 0.00000 0.00000 0.00000 147 2S 0.00043 0.00500 0.00000 0.00000 0.00000 148 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 9 H 1S 0.21612 102 2S 0.12504 0.18444 103 3PX 0.00000 0.00000 0.00025 104 3PY 0.00000 0.00000 0.00000 0.00015 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00031 106 10 H 1S 0.00000 0.00018 0.00000 0.00000 0.00000 107 2S 0.00022 0.00267 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00042 0.00000 0.00000 0.00000 112 2S 0.00043 0.00500 0.00000 0.00000 0.00000 113 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00020 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00004 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00001 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 -0.00011 0.00000 0.00000 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S -0.00003 -0.00175 0.00000 0.00000 0.00000 142 2S -0.00157 -0.00796 -0.00001 -0.00001 -0.00002 143 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 144 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 145 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 146 18 H 1S -0.00004 -0.00161 0.00000 0.00000 0.00000 147 2S -0.00171 -0.00743 -0.00004 0.00000 0.00000 148 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 106 107 108 109 110 106 10 H 1S 0.21595 107 2S 0.12540 0.18780 108 3PX 0.00000 0.00000 0.00014 109 3PY 0.00000 0.00000 0.00000 0.00014 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 111 11 H 1S 0.00000 0.00045 0.00000 0.00000 0.00000 112 2S 0.00045 0.00560 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 117 2S -0.00001 -0.00017 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00011 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S -0.00004 -0.00173 0.00000 0.00000 0.00000 127 2S -0.00162 -0.00751 -0.00002 0.00000 -0.00001 128 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00043 0.00000 0.00000 0.00000 132 2S 0.00042 0.00499 -0.00001 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S -0.00039 -0.00694 0.00002 0.00004 0.00002 137 2S -0.00641 -0.02188 0.00009 0.00020 -0.00004 138 3PX 0.00001 -0.00001 0.00000 0.00000 0.00000 139 3PY 0.00000 -0.00007 0.00000 0.00000 0.00000 140 3PZ 0.00007 0.00030 0.00000 0.00000 0.00000 141 17 H 1S -0.00001 -0.00063 0.00000 0.00000 0.00000 142 2S -0.00053 -0.00302 -0.00002 -0.00001 -0.00002 143 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 144 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 145 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 -0.00010 0.00000 0.00000 0.00000 147 2S -0.00011 -0.00047 0.00000 0.00002 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 11 H 1S 0.21595 112 2S 0.12542 0.18787 113 3PX 0.00000 0.00000 0.00014 114 3PY 0.00000 0.00000 0.00000 0.00014 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 116 12 H 1S 0.00000 -0.00011 0.00000 0.00000 0.00000 117 2S -0.00011 -0.00047 0.00000 0.00002 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00001 -0.00001 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00022 0.00000 0.00000 0.00000 132 2S 0.00018 0.00265 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S -0.00001 -0.00063 0.00000 0.00000 0.00000 137 2S -0.00052 -0.00302 -0.00002 -0.00001 -0.00002 138 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 139 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 140 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 141 17 H 1S -0.00039 -0.00694 0.00002 0.00004 0.00002 142 2S -0.00641 -0.02189 0.00009 0.00020 -0.00004 143 3PX 0.00001 -0.00001 0.00000 0.00000 0.00000 144 3PY 0.00000 -0.00007 0.00000 0.00000 0.00000 145 3PZ 0.00007 0.00030 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 147 2S -0.00001 -0.00017 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.21595 117 2S 0.12536 0.18772 118 3PX 0.00000 0.00000 0.00014 119 3PY 0.00000 0.00000 0.00000 0.00014 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 121 13 H 1S -0.00039 -0.00694 0.00002 0.00004 0.00002 122 2S -0.00642 -0.02190 0.00009 0.00021 -0.00004 123 3PX 0.00001 -0.00001 0.00000 0.00000 0.00000 124 3PY 0.00000 -0.00007 0.00000 0.00000 0.00000 125 3PZ 0.00006 0.00030 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00043 0.00000 0.00000 0.00000 127 2S 0.00042 0.00500 -0.00001 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S -0.00004 -0.00170 0.00000 0.00000 0.00000 132 2S -0.00160 -0.00740 -0.00002 0.00000 -0.00001 133 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 -0.00011 0.00000 0.00000 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00045 0.00000 0.00000 0.00000 147 2S 0.00045 0.00559 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 13 H 1S 0.21617 122 2S 0.12428 0.18054 123 3PX 0.00000 0.00000 0.00021 124 3PY 0.00000 0.00000 0.00000 0.00035 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00015 126 14 H 1S -0.00003 -0.00155 0.00000 0.00000 0.00000 127 2S -0.00173 -0.00788 0.00001 -0.00003 -0.00001 128 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 129 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00015 0.00000 0.00000 0.00000 132 2S 0.00015 0.00148 -0.00001 -0.00002 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 -0.00013 0.00000 0.00000 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S -0.00001 -0.00051 0.00000 0.00000 0.00000 147 2S -0.00061 -0.00293 -0.00001 -0.00001 -0.00002 148 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 149 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 150 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 126 127 128 129 130 126 14 H 1S 0.21613 127 2S 0.12500 0.18433 128 3PX 0.00000 0.00000 0.00025 129 3PY 0.00000 0.00000 0.00000 0.00015 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00031 131 15 H 1S -0.00039 -0.00672 0.00000 0.00001 0.00007 132 2S -0.00672 -0.02159 0.00000 0.00002 0.00022 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00001 0.00002 0.00000 0.00000 0.00000 135 3PZ 0.00007 0.00022 0.00000 0.00000 0.00001 136 16 H 1S 0.00000 0.00016 0.00000 0.00000 0.00000 137 2S 0.00016 0.00156 0.00000 -0.00003 0.00000 138 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 139 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00020 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00018 0.00000 0.00000 0.00000 147 2S 0.00023 0.00272 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 15 H 1S 0.21614 132 2S 0.12505 0.18445 133 3PX 0.00000 0.00000 0.00025 134 3PY 0.00000 0.00000 0.00000 0.00015 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00031 136 16 H 1S -0.00003 -0.00176 0.00000 0.00000 0.00000 137 2S -0.00157 -0.00798 -0.00001 -0.00001 -0.00002 138 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 139 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 140 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00011 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 16 H 1S 0.21617 137 2S 0.12429 0.18057 138 3PX 0.00000 0.00000 0.00021 139 3PY 0.00000 0.00000 0.00000 0.00035 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00015 141 17 H 1S -0.00001 -0.00058 0.00000 0.00000 0.00000 142 2S -0.00058 -0.00241 -0.00004 0.00000 0.00000 143 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 17 H 1S 0.21616 142 2S 0.12432 0.18065 143 3PX 0.00000 0.00000 0.00021 144 3PY 0.00000 0.00000 0.00000 0.00035 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00015 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00011 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 18 H 1S 0.21594 147 2S 0.12538 0.18780 148 3PX 0.00000 0.00000 0.00014 149 3PY 0.00000 0.00000 0.00000 0.00014 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 Gross orbital populations: 1 1 1 C 1S 1.99229 2 2S 0.68398 3 2PX 0.69974 4 2PY 0.69831 5 2PZ 0.69477 6 3S 0.58684 7 3PX 0.24263 8 3PY 0.27564 9 3PZ 0.29999 10 4XX -0.00661 11 4YY -0.00569 12 4ZZ -0.00532 13 4XY 0.01064 14 4XZ 0.00658 15 4YZ 0.00310 16 2 C 1S 1.99220 17 2S 0.68529 18 2PX 0.69595 19 2PY 0.69791 20 2PZ 0.69777 21 3S 0.57531 22 3PX 0.27772 23 3PY 0.22793 24 3PZ 0.31268 25 4XX -0.00947 26 4YY -0.00502 27 4ZZ -0.00943 28 4XY 0.00970 29 4XZ 0.01154 30 4YZ 0.00527 31 3 C 1S 1.99229 32 2S 0.68396 33 2PX 0.69967 34 2PY 0.69831 35 2PZ 0.69466 36 3S 0.58708 37 3PX 0.24263 38 3PY 0.27611 39 3PZ 0.29948 40 4XX -0.00664 41 4YY -0.00568 42 4ZZ -0.00531 43 4XY 0.01062 44 4XZ 0.00663 45 4YZ 0.00307 46 4 C 1S 1.99229 47 2S 0.68396 48 2PX 0.69964 49 2PY 0.69829 50 2PZ 0.69471 51 3S 0.58716 52 3PX 0.24298 53 3PY 0.27575 54 3PZ 0.29937 55 4XX -0.00667 56 4YY -0.00568 57 4ZZ -0.00530 58 4XY 0.01063 59 4XZ 0.00662 60 4YZ 0.00308 61 5 C 1S 1.99220 62 2S 0.68528 63 2PX 0.69592 64 2PY 0.69778 65 2PZ 0.69780 66 3S 0.57541 67 3PX 0.27786 68 3PY 0.22799 69 3PZ 0.31266 70 4XX -0.00948 71 4YY -0.00500 72 4ZZ -0.00943 73 4XY 0.00969 74 4XZ 0.01154 75 4YZ 0.00527 76 6 C 1S 1.99229 77 2S 0.68397 78 2PX 0.69972 79 2PY 0.69824 80 2PZ 0.69480 81 3S 0.58687 82 3PX 0.24233 83 3PY 0.27597 84 3PZ 0.30001 85 4XX -0.00660 86 4YY -0.00569 87 4ZZ -0.00533 88 4XY 0.01061 89 4XZ 0.00659 90 4YZ 0.00309 91 7 H 1S 0.52797 92 2S 0.37528 93 3PX 0.00335 94 3PY 0.00568 95 3PZ 0.00229 96 8 H 1S 0.52820 97 2S 0.37380 98 3PX 0.00395 99 3PY 0.00234 100 3PZ 0.00503 101 9 H 1S 0.52817 102 2S 0.37394 103 3PX 0.00396 104 3PY 0.00233 105 3PZ 0.00502 106 10 H 1S 0.52813 107 2S 0.37313 108 3PX 0.00223 109 3PY 0.00214 110 3PZ 0.00694 111 11 H 1S 0.52813 112 2S 0.37317 113 3PX 0.00223 114 3PY 0.00214 115 3PZ 0.00694 116 12 H 1S 0.52816 117 2S 0.37310 118 3PX 0.00223 119 3PY 0.00214 120 3PZ 0.00693 121 13 H 1S 0.52799 122 2S 0.37516 123 3PX 0.00337 124 3PY 0.00566 125 3PZ 0.00229 126 14 H 1S 0.52820 127 2S 0.37378 128 3PX 0.00394 129 3PY 0.00234 130 3PZ 0.00504 131 15 H 1S 0.52823 132 2S 0.37390 133 3PX 0.00397 134 3PY 0.00234 135 3PZ 0.00501 136 16 H 1S 0.52797 137 2S 0.37508 138 3PX 0.00335 139 3PY 0.00567 140 3PZ 0.00231 141 17 H 1S 0.52795 142 2S 0.37518 143 3PX 0.00337 144 3PY 0.00565 145 3PZ 0.00230 146 18 H 1S 0.52813 147 2S 0.37316 148 3PX 0.00223 149 3PY 0.00214 150 3PZ 0.00693 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.915768 0.374691 -0.060458 -0.010088 -0.045556 0.384406 2 C 0.374691 4.919614 0.374932 -0.045565 -0.022680 -0.045576 3 C -0.060458 0.374932 4.916102 0.384107 -0.045634 -0.010158 4 C -0.010088 -0.045565 0.384107 4.915593 0.375001 -0.060380 5 C -0.045556 -0.022680 -0.045634 0.375001 4.919937 0.374513 6 C 0.384406 -0.045576 -0.010158 -0.060380 0.374513 4.915906 7 H 0.005613 -0.035835 0.378502 -0.032351 0.005451 -0.000013 8 H -0.036729 0.379100 -0.036520 -0.002366 0.000187 0.004975 9 H -0.036542 0.379067 -0.036741 0.004986 0.000175 -0.002279 10 H -0.044752 -0.005028 0.001305 -0.001433 -0.038791 0.381800 11 H 0.381779 -0.038845 -0.001492 0.001335 -0.005038 -0.044698 12 H 0.001300 -0.005089 -0.044724 0.381804 -0.038792 -0.001557 13 H -0.000014 0.005438 -0.032290 0.378571 -0.035795 0.005605 14 H 0.004963 0.000189 -0.002405 -0.036486 0.379060 -0.036742 15 H -0.002241 0.000179 0.004999 -0.036751 0.379012 -0.036523 16 H -0.032323 0.005450 -0.000015 0.005585 -0.035892 0.378632 17 H 0.378602 -0.035897 0.005607 -0.000015 0.005453 -0.032343 18 H -0.001542 -0.038772 0.381763 -0.044731 -0.005118 0.001304 7 8 9 10 11 12 1 C 0.005613 -0.036729 -0.036542 -0.044752 0.381779 0.001300 2 C -0.035835 0.379100 0.379067 -0.005028 -0.038845 -0.005089 3 C 0.378502 -0.036520 -0.036741 0.001305 -0.001492 -0.044724 4 C -0.032351 -0.002366 0.004986 -0.001433 0.001335 0.381804 5 C 0.005451 0.000187 0.000175 -0.038791 -0.005038 -0.038792 6 C -0.000013 0.004975 -0.002279 0.381800 -0.044698 -0.001557 7 H 0.646284 -0.011317 0.001738 -0.000046 -0.000118 -0.004125 8 H -0.011317 0.651240 -0.034782 -0.000006 -0.010947 0.003110 9 H 0.001738 -0.034782 0.651364 0.003075 0.005842 -0.000001 10 H -0.000046 -0.000006 0.003075 0.655260 0.006492 -0.000182 11 H -0.000118 -0.010947 0.005842 0.006492 0.655363 -0.000637 12 H -0.004125 0.003110 -0.000001 -0.000182 -0.000637 0.655111 13 H -0.003733 -0.000110 -0.000202 -0.000119 -0.000046 -0.035009 14 H -0.000110 0.000014 0.000043 -0.010962 -0.000006 0.005837 15 H -0.000203 0.000043 0.000015 0.005829 0.003047 -0.010800 16 H -0.000001 -0.000203 -0.000112 -0.034973 -0.004261 -0.000112 17 H -0.000134 0.001788 -0.011371 -0.004264 -0.034986 -0.000046 18 H -0.035027 0.005840 -0.010848 -0.000635 -0.000182 0.006475 13 14 15 16 17 18 1 C -0.000014 0.004963 -0.002241 -0.032323 0.378602 -0.001542 2 C 0.005438 0.000189 0.000179 0.005450 -0.035897 -0.038772 3 C -0.032290 -0.002405 0.004999 -0.000015 0.005607 0.381763 4 C 0.378571 -0.036486 -0.036751 0.005585 -0.000015 -0.044731 5 C -0.035795 0.379060 0.379012 -0.035892 0.005453 -0.005118 6 C 0.005605 -0.036742 -0.036523 0.378632 -0.032343 0.001304 7 H -0.003733 -0.000110 -0.000203 -0.000001 -0.000134 -0.035027 8 H -0.000110 0.000014 0.000043 -0.000203 0.001788 0.005840 9 H -0.000202 0.000043 0.000015 -0.000112 -0.011371 -0.010848 10 H -0.000119 -0.010962 0.005829 -0.034973 -0.004264 -0.000635 11 H -0.000046 -0.000006 0.003047 -0.004261 -0.034986 -0.000182 12 H -0.035009 0.005837 -0.010800 -0.000112 -0.000046 0.006475 13 H 0.645980 -0.011259 0.001721 -0.000133 -0.000001 -0.004134 14 H -0.011259 0.651176 -0.034769 0.001816 -0.000202 0.003137 15 H 0.001721 -0.034769 0.651415 -0.011414 -0.000113 0.000001 16 H -0.000133 0.001816 -0.011414 0.646038 -0.003662 -0.000045 17 H -0.000001 -0.000202 -0.000113 -0.003662 0.646157 -0.000115 18 H -0.004134 0.003137 0.000001 -0.000045 -0.000115 0.655225 Mulliken charges: 1 1 C -0.176877 2 C -0.165372 3 C -0.176879 4 C -0.176815 5 C -0.165493 6 C -0.176872 7 H 0.085423 8 H 0.086683 9 H 0.086574 10 H 0.087430 11 H 0.087398 12 H 0.087439 13 H 0.085529 14 H 0.086706 15 H 0.086553 16 H 0.085626 17 H 0.085542 18 H 0.087404 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003937 2 C 0.007885 3 C -0.004052 4 C -0.003847 5 C 0.007767 6 C -0.003816 Electronic spatial extent (au): = 581.8417 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0003 Z= 0.0003 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5310 YY= -40.3376 ZZ= -39.4933 XY= -0.0022 XZ= 0.0013 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4104 YY= -0.2170 ZZ= 0.6274 XY= -0.0022 XZ= 0.0013 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= -0.0148 ZZZ= -0.0031 XYY= 0.0067 XXY= 0.0040 XXZ= -0.0020 XZZ= -0.0006 YZZ= 0.0053 YYZ= 0.0077 XYZ= 1.4474 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -363.8505 YYYY= -334.7974 ZZZZ= -110.3190 XXXY= -0.0258 XXXZ= 0.0260 YYYX= -0.0124 YYYZ= 0.0035 ZZZX= -0.0233 ZZZY= -0.0071 XXYY= -113.7995 XXZZ= -76.8762 YYZZ= -77.5923 XXYZ= 0.0005 YYXZ= 0.0269 ZZXY= 0.0097 N-N= 2.570535731740D+02 E-N=-1.058740423322D+03 KE= 2.334101947269D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.175872 15.880009 2 O -10.175832 15.884682 3 O -10.175682 15.887564 4 O -10.175579 15.887612 5 O -10.175319 15.889618 6 O -10.175276 15.889849 7 O -0.829010 1.296049 8 O -0.733220 1.409843 9 O -0.731803 1.419090 10 O -0.605538 1.312502 11 O -0.595754 1.365388 12 O -0.505403 1.272570 13 O -0.480026 0.843009 14 O -0.473013 0.892482 15 O -0.429642 0.971995 16 O -0.394162 1.026949 17 O -0.369849 1.223535 18 O -0.364207 1.180345 19 O -0.362814 1.216936 20 O -0.350328 1.064259 21 O -0.339377 1.117089 22 O -0.291242 1.336783 23 O -0.290362 1.277987 24 O -0.287067 1.158950 25 V 0.070978 0.891835 26 V 0.095226 0.804452 27 V 0.125259 0.936210 28 V 0.142514 0.970592 29 V 0.143771 0.949463 30 V 0.148439 0.994836 31 V 0.155516 0.961926 32 V 0.175705 1.013346 33 V 0.177511 1.269184 34 V 0.190519 1.419286 35 V 0.209036 1.253369 36 V 0.224976 1.449180 37 V 0.226498 1.215574 38 V 0.243112 1.153502 39 V 0.254121 1.396976 40 V 0.291748 1.451783 41 V 0.318187 1.559866 42 V 0.349516 1.612367 43 V 0.499013 1.622581 44 V 0.529283 1.767616 45 V 0.554883 1.749880 46 V 0.558266 1.732046 47 V 0.563646 1.715354 48 V 0.583394 1.725090 49 V 0.583904 1.708017 50 V 0.649304 2.540036 51 V 0.664335 2.660048 52 V 0.667919 2.996732 53 V 0.698238 2.152137 54 V 0.713055 2.630279 55 V 0.725467 2.636054 56 V 0.766186 2.112048 57 V 0.776512 2.624957 58 V 0.809771 1.883282 59 V 0.810326 2.402124 60 V 0.823746 2.369910 61 V 0.825936 2.553246 62 V 0.857813 2.459892 63 V 0.859137 2.496060 64 V 0.880159 2.276460 65 V 0.896033 2.384285 66 V 0.901793 2.432397 67 V 0.917463 2.437956 68 V 0.918539 2.480282 69 V 0.925350 2.553804 70 V 0.938341 2.594924 71 V 0.986535 1.897360 72 V 1.123563 2.123903 73 V 1.190468 2.171138 74 V 1.247024 2.303916 75 V 1.255316 2.298257 76 V 1.331068 2.294881 77 V 1.441422 2.340311 78 V 1.460445 2.558188 79 V 1.531872 2.591359 80 V 1.608621 2.616295 81 V 1.619018 2.617403 82 V 1.634374 2.639533 83 V 1.652718 2.615451 84 V 1.754683 3.039964 85 V 1.760984 2.772995 86 V 1.766110 2.741251 87 V 1.814186 2.905908 88 V 1.853154 3.134497 89 V 1.861402 2.974772 90 V 1.903153 3.207318 91 V 1.937017 3.168301 92 V 1.938922 3.096792 93 V 1.970452 3.388938 94 V 1.974212 3.274434 95 V 2.013963 3.247642 96 V 2.034918 3.142101 97 V 2.072164 3.230562 98 V 2.089326 3.198639 99 V 2.170451 3.243352 100 V 2.174984 3.228036 101 V 2.207816 3.232178 102 V 2.231913 3.163665 103 V 2.233724 3.258213 104 V 2.279908 3.556864 105 V 2.280141 3.596506 106 V 2.300394 3.117559 107 V 2.310357 3.272497 108 V 2.330121 3.447926 109 V 2.330857 3.637749 110 V 2.369246 3.260702 111 V 2.415491 3.369915 112 V 2.429415 3.365350 113 V 2.489063 3.427277 114 V 2.492939 3.489218 115 V 2.525404 3.449994 116 V 2.553417 3.601785 117 V 2.583187 3.539710 118 V 2.594848 3.834023 119 V 2.625393 3.635065 120 V 2.633750 3.644733 121 V 2.713111 3.798273 122 V 2.735406 3.792698 123 V 2.754225 3.929305 124 V 2.764478 3.716225 125 V 2.771430 3.962246 126 V 2.809501 3.848739 127 V 2.857343 4.010650 128 V 2.858019 3.937882 129 V 2.864383 3.984873 130 V 2.924298 4.349574 131 V 2.952275 4.019505 132 V 2.998296 4.111540 133 V 3.145321 4.766823 134 V 3.234771 4.885812 135 V 3.235868 4.848639 136 V 3.239591 4.873268 137 V 3.317721 4.854983 138 V 3.328088 4.926641 139 V 3.365356 4.839436 140 V 3.436931 5.032762 141 V 3.465539 4.981161 142 V 3.496201 5.056169 143 V 3.500256 5.044416 144 V 3.548498 5.063867 145 V 4.297641 9.928969 146 V 4.456646 10.138227 147 V 4.479748 10.301767 148 V 4.598263 10.196074 149 V 4.711840 10.507195 150 V 4.867989 10.760350 Total kinetic energy from orbitals= 2.334101947269D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Cyclohexane boat opto Storage needed: 68640 in NPA, 90789 in NBO ( 268433656 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99929 -10.03610 2 C 1 S Val( 2S) 1.03010 -0.22588 3 C 1 S Ryd( 3S) 0.00072 1.49457 4 C 1 S Ryd( 4S) 0.00002 4.39297 5 C 1 px Val( 2p) 1.08499 -0.06003 6 C 1 px Ryd( 3p) 0.00273 0.70419 7 C 1 py Val( 2p) 1.15462 -0.06871 8 C 1 py Ryd( 3p) 0.00292 0.76280 9 C 1 pz Val( 2p) 1.19444 -0.07157 10 C 1 pz Ryd( 3p) 0.00219 0.75590 11 C 1 dxy Ryd( 3d) 0.00085 2.37340 12 C 1 dxz Ryd( 3d) 0.00054 2.22447 13 C 1 dyz Ryd( 3d) 0.00028 2.10591 14 C 1 dx2y2 Ryd( 3d) 0.00057 2.20330 15 C 1 dz2 Ryd( 3d) 0.00103 2.48884 16 C 2 S Cor( 1S) 1.99929 -10.03619 17 C 2 S Val( 2S) 1.03017 -0.22506 18 C 2 S Ryd( 3S) 0.00071 1.44170 19 C 2 S Ryd( 4S) 0.00002 4.38918 20 C 2 px Val( 2p) 1.15015 -0.06667 21 C 2 px Ryd( 3p) 0.00186 0.64151 22 C 2 py Val( 2p) 1.05184 -0.05589 23 C 2 py Ryd( 3p) 0.00214 0.65728 24 C 2 pz Val( 2p) 1.22815 -0.07299 25 C 2 pz Ryd( 3p) 0.00420 0.87149 26 C 2 dxy Ryd( 3d) 0.00073 2.34796 27 C 2 dxz Ryd( 3d) 0.00102 2.52337 28 C 2 dyz Ryd( 3d) 0.00043 2.15191 29 C 2 dx2y2 Ryd( 3d) 0.00049 2.12791 30 C 2 dz2 Ryd( 3d) 0.00054 2.23877 31 C 3 S Cor( 1S) 1.99929 -10.03615 32 C 3 S Val( 2S) 1.03028 -0.22598 33 C 3 S Ryd( 3S) 0.00072 1.49474 34 C 3 S Ryd( 4S) 0.00002 4.39215 35 C 3 px Val( 2p) 1.08437 -0.06002 36 C 3 px Ryd( 3p) 0.00273 0.70389 37 C 3 py Val( 2p) 1.15550 -0.06879 38 C 3 py Ryd( 3p) 0.00294 0.76457 39 C 3 pz Val( 2p) 1.19392 -0.07151 40 C 3 pz Ryd( 3p) 0.00218 0.75511 41 C 3 dxy Ryd( 3d) 0.00085 2.37309 42 C 3 dxz Ryd( 3d) 0.00054 2.22593 43 C 3 dyz Ryd( 3d) 0.00027 2.10526 44 C 3 dx2y2 Ryd( 3d) 0.00057 2.20316 45 C 3 dz2 Ryd( 3d) 0.00102 2.48798 46 C 4 S Cor( 1S) 1.99929 -10.03619 47 C 4 S Val( 2S) 1.03037 -0.22600 48 C 4 S Ryd( 3S) 0.00072 1.49519 49 C 4 S Ryd( 4S) 0.00002 4.39211 50 C 4 px Val( 2p) 1.08495 -0.06012 51 C 4 px Ryd( 3p) 0.00273 0.70455 52 C 4 py Val( 2p) 1.15483 -0.06874 53 C 4 py Ryd( 3p) 0.00293 0.76389 54 C 4 pz Val( 2p) 1.19383 -0.07149 55 C 4 pz Ryd( 3p) 0.00217 0.75484 56 C 4 dxy Ryd( 3d) 0.00085 2.37369 57 C 4 dxz Ryd( 3d) 0.00054 2.22596 58 C 4 dyz Ryd( 3d) 0.00028 2.10556 59 C 4 dx2y2 Ryd( 3d) 0.00057 2.20215 60 C 4 dz2 Ryd( 3d) 0.00103 2.48804 61 C 5 S Cor( 1S) 1.99929 -10.03625 62 C 5 S Val( 2S) 1.03029 -0.22514 63 C 5 S Ryd( 3S) 0.00071 1.44201 64 C 5 S Ryd( 4S) 0.00002 4.38877 65 C 5 px Val( 2p) 1.15011 -0.06665 66 C 5 px Ryd( 3p) 0.00187 0.64173 67 C 5 py Val( 2p) 1.05174 -0.05589 68 C 5 py Ryd( 3p) 0.00214 0.65742 69 C 5 pz Val( 2p) 1.22820 -0.07298 70 C 5 pz Ryd( 3p) 0.00419 0.87156 71 C 5 dxy Ryd( 3d) 0.00073 2.34754 72 C 5 dxz Ryd( 3d) 0.00102 2.52353 73 C 5 dyz Ryd( 3d) 0.00043 2.15167 74 C 5 dx2y2 Ryd( 3d) 0.00049 2.12788 75 C 5 dz2 Ryd( 3d) 0.00054 2.23887 76 C 6 S Cor( 1S) 1.99929 -10.03615 77 C 6 S Val( 2S) 1.03019 -0.22593 78 C 6 S Ryd( 3S) 0.00072 1.49462 79 C 6 S Ryd( 4S) 0.00002 4.39258 80 C 6 px Val( 2p) 1.08430 -0.05995 81 C 6 px Ryd( 3p) 0.00272 0.70336 82 C 6 py Val( 2p) 1.15509 -0.06876 83 C 6 py Ryd( 3p) 0.00292 0.76275 84 C 6 pz Val( 2p) 1.19461 -0.07157 85 C 6 pz Ryd( 3p) 0.00220 0.75658 86 C 6 dxy Ryd( 3d) 0.00085 2.37193 87 C 6 dxz Ryd( 3d) 0.00054 2.22469 88 C 6 dyz Ryd( 3d) 0.00028 2.10652 89 C 6 dx2y2 Ryd( 3d) 0.00057 2.20411 90 C 6 dz2 Ryd( 3d) 0.00103 2.48833 91 H 7 S Val( 1S) 0.75383 0.08697 92 H 7 S Ryd( 2S) 0.00114 0.67329 93 H 7 px Ryd( 2p) 0.00016 2.51713 94 H 7 py Ryd( 2p) 0.00028 2.79857 95 H 7 pz Ryd( 2p) 0.00009 2.42748 96 H 8 S Val( 1S) 0.76141 0.08267 97 H 8 S Ryd( 2S) 0.00131 0.67651 98 H 8 px Ryd( 2p) 0.00018 2.60713 99 H 8 py Ryd( 2p) 0.00012 2.38128 100 H 8 pz Ryd( 2p) 0.00025 2.74086 101 H 9 S Val( 1S) 0.76145 0.08264 102 H 9 S Ryd( 2S) 0.00131 0.67648 103 H 9 px Ryd( 2p) 0.00018 2.60916 104 H 9 py Ryd( 2p) 0.00012 2.38023 105 H 9 pz Ryd( 2p) 0.00025 2.73994 106 H 10 S Val( 1S) 0.76808 0.07758 107 H 10 S Ryd( 2S) 0.00150 0.69976 108 H 10 px Ryd( 2p) 0.00010 2.38435 109 H 10 py Ryd( 2p) 0.00009 2.39827 110 H 10 pz Ryd( 2p) 0.00036 2.95596 111 H 11 S Val( 1S) 0.76811 0.07753 112 H 11 S Ryd( 2S) 0.00150 0.70007 113 H 11 px Ryd( 2p) 0.00010 2.38462 114 H 11 py Ryd( 2p) 0.00010 2.39775 115 H 11 pz Ryd( 2p) 0.00036 2.95604 116 H 12 S Val( 1S) 0.76814 0.07760 117 H 12 S Ryd( 2S) 0.00150 0.70019 118 H 12 px Ryd( 2p) 0.00010 2.38471 119 H 12 py Ryd( 2p) 0.00009 2.39758 120 H 12 pz Ryd( 2p) 0.00036 2.95562 121 H 13 S Val( 1S) 0.75375 0.08701 122 H 13 S Ryd( 2S) 0.00114 0.67317 123 H 13 px Ryd( 2p) 0.00017 2.51936 124 H 13 py Ryd( 2p) 0.00028 2.79620 125 H 13 pz Ryd( 2p) 0.00009 2.42727 126 H 14 S Val( 1S) 0.76143 0.08268 127 H 14 S Ryd( 2S) 0.00131 0.67648 128 H 14 px Ryd( 2p) 0.00018 2.60652 129 H 14 py Ryd( 2p) 0.00012 2.38056 130 H 14 pz Ryd( 2p) 0.00025 2.74252 131 H 15 S Val( 1S) 0.76145 0.08277 132 H 15 S Ryd( 2S) 0.00131 0.67641 133 H 15 px Ryd( 2p) 0.00018 2.60995 134 H 15 py Ryd( 2p) 0.00012 2.38101 135 H 15 pz Ryd( 2p) 0.00024 2.73867 136 H 16 S Val( 1S) 0.75370 0.08692 137 H 16 S Ryd( 2S) 0.00114 0.67337 138 H 16 px Ryd( 2p) 0.00017 2.51729 139 H 16 py Ryd( 2p) 0.00028 2.79699 140 H 16 pz Ryd( 2p) 0.00009 2.42875 141 H 17 S Val( 1S) 0.75372 0.08689 142 H 17 S Ryd( 2S) 0.00114 0.67342 143 H 17 px Ryd( 2p) 0.00017 2.51981 144 H 17 py Ryd( 2p) 0.00028 2.79496 145 H 17 pz Ryd( 2p) 0.00009 2.42798 146 H 18 S Val( 1S) 0.76812 0.07757 147 H 18 S Ryd( 2S) 0.00150 0.70017 148 H 18 px Ryd( 2p) 0.00010 2.38461 149 H 18 py Ryd( 2p) 0.00009 2.39789 150 H 18 pz Ryd( 2p) 0.00036 2.95543 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.47527 1.99929 4.46415 0.01183 6.47527 C 2 -0.47177 1.99929 4.46032 0.01215 6.47177 C 3 -0.47521 1.99929 4.46407 0.01185 6.47521 C 4 -0.47510 1.99929 4.46398 0.01183 6.47510 C 5 -0.47179 1.99929 4.46035 0.01214 6.47179 C 6 -0.47531 1.99929 4.46419 0.01183 6.47531 H 7 0.24449 0.00000 0.75383 0.00168 0.75551 H 8 0.23674 0.00000 0.76141 0.00185 0.76326 H 9 0.23670 0.00000 0.76145 0.00185 0.76330 H 10 0.22986 0.00000 0.76808 0.00206 0.77014 H 11 0.22983 0.00000 0.76811 0.00206 0.77017 H 12 0.22980 0.00000 0.76814 0.00206 0.77020 H 13 0.24457 0.00000 0.75375 0.00168 0.75543 H 14 0.23672 0.00000 0.76143 0.00185 0.76328 H 15 0.23670 0.00000 0.76145 0.00185 0.76330 H 16 0.24462 0.00000 0.75370 0.00168 0.75538 H 17 0.24460 0.00000 0.75372 0.00168 0.75540 H 18 0.22982 0.00000 0.76812 0.00206 0.77018 ======================================================================= * Total * 0.00000 11.99574 35.91025 0.09401 48.00000 Natural Population -------------------------------------------------------- Core 11.99574 ( 99.9645% of 12) Valence 35.91025 ( 99.7507% of 36) Natural Minimal Basis 47.90599 ( 99.8042% of 48) Natural Rydberg Basis 0.09401 ( 0.1958% of 48) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.03)2p( 3.43)3p( 0.01) C 2 [core]2S( 1.03)2p( 3.43)3p( 0.01) C 3 [core]2S( 1.03)2p( 3.43)3p( 0.01) C 4 [core]2S( 1.03)2p( 3.43)3p( 0.01) C 5 [core]2S( 1.03)2p( 3.43)3p( 0.01) C 6 [core]2S( 1.03)2p( 3.43)3p( 0.01) H 7 1S( 0.75) H 8 1S( 0.76) H 9 1S( 0.76) H 10 1S( 0.77) H 11 1S( 0.77) H 12 1S( 0.77) H 13 1S( 0.75) H 14 1S( 0.76) H 15 1S( 0.76) H 16 1S( 0.75) H 17 1S( 0.75) H 18 1S( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 47.68480 0.31520 6 18 0 0 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99575 ( 99.965% of 12) Valence Lewis 35.68905 ( 99.136% of 36) ================== ============================ Total Lewis 47.68480 ( 99.343% of 48) ----------------------------------------------------- Valence non-Lewis 0.25467 ( 0.531% of 48) Rydberg non-Lewis 0.06053 ( 0.126% of 48) ================== ============================ Total non-Lewis 0.31520 ( 0.657% of 48) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98507) BD ( 1) C 1 - C 2 ( 50.06%) 0.7075* C 1 s( 27.71%)p 2.61( 72.25%)d 0.00( 0.04%) 0.0001 0.5263 -0.0091 0.0014 -0.4734 -0.0285 -0.6759 0.0021 -0.2019 0.0034 0.0152 0.0048 0.0078 -0.0074 -0.0086 ( 49.94%) 0.7067* C 2 s( 27.82%)p 2.59( 72.13%)d 0.00( 0.04%) 0.0002 0.5274 -0.0086 0.0013 0.4686 -0.0127 0.6783 0.0208 0.2025 0.0089 0.0163 0.0049 0.0066 -0.0045 -0.0089 2. (1.98551) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 27.51%)p 2.63( 72.44%)d 0.00( 0.04%) 0.0002 0.5245 -0.0073 0.0016 0.7437 0.0091 0.0104 0.0272 -0.4128 -0.0052 -0.0011 -0.0155 0.0006 0.0135 -0.0029 ( 50.00%) 0.7071* C 6 s( 27.50%)p 2.63( 72.45%)d 0.00( 0.04%) 0.0002 0.5244 -0.0073 0.0016 -0.7437 -0.0093 0.0058 0.0272 0.4130 0.0053 0.0012 -0.0155 -0.0007 0.0135 -0.0028 3. (1.98043) BD ( 1) C 1 - H 11 ( 61.71%) 0.7856* C 1 s( 22.10%)p 3.52( 77.84%)d 0.00( 0.05%) -0.0001 0.4700 0.0104 -0.0012 0.1506 -0.0133 0.0011 0.0201 0.8690 -0.0055 -0.0004 0.0077 -0.0016 0.0011 0.0217 ( 38.29%) 0.6188* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0030 -0.0031 -0.0009 -0.0211 4. (1.98167) BD ( 1) C 1 - H 17 ( 62.30%) 0.7893* C 1 s( 22.64%)p 3.41( 77.31%)d 0.00( 0.05%) -0.0001 0.4758 0.0033 -0.0013 -0.4455 0.0095 0.7359 -0.0093 -0.1805 0.0177 -0.0163 0.0043 -0.0074 -0.0083 -0.0093 ( 37.70%) 0.6140* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0016 0.0107 -0.0180 0.0046 5. (1.98507) BD ( 1) C 2 - C 3 ( 49.94%) 0.7067* C 2 s( 27.81%)p 2.59( 72.14%)d 0.00( 0.04%) 0.0002 0.5273 -0.0086 0.0013 0.4727 -0.0126 -0.6752 -0.0209 -0.2034 -0.0089 -0.0164 -0.0050 0.0066 -0.0043 -0.0089 ( 50.06%) 0.7075* C 3 s( 27.70%)p 2.61( 72.25%)d 0.00( 0.04%) 0.0001 0.5263 -0.0091 0.0014 -0.4777 -0.0285 0.6728 -0.0023 0.2021 -0.0035 -0.0153 -0.0048 0.0078 -0.0072 -0.0086 6. (1.98227) BD ( 1) C 2 - H 8 ( 61.97%) 0.7872* C 2 s( 22.18%)p 3.51( 77.77%)d 0.00( 0.05%) 0.0001 -0.4709 -0.0072 0.0012 0.5260 0.0063 0.2046 -0.0056 -0.6773 0.0189 -0.0049 0.0176 0.0071 -0.0053 -0.0099 ( 38.03%) 0.6167* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0019 -0.0130 -0.0050 0.0162 7. (1.98229) BD ( 1) C 2 - H 9 ( 61.97%) 0.7872* C 2 s( 22.17%)p 3.51( 77.78%)d 0.00( 0.05%) 0.0001 -0.4708 -0.0072 0.0012 0.5286 0.0062 -0.2011 0.0057 0.6764 -0.0190 0.0048 -0.0177 0.0070 -0.0054 -0.0099 ( 38.03%) 0.6167* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0019 -0.0130 0.0049 -0.0162 8. (1.98545) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 27.48%)p 2.64( 72.47%)d 0.00( 0.04%) 0.0002 0.5242 -0.0072 0.0016 0.7424 0.0091 -0.0073 -0.0273 0.4155 0.0052 0.0012 0.0156 0.0007 0.0134 -0.0027 ( 50.00%) 0.7071* C 4 s( 27.47%)p 2.64( 72.49%)d 0.00( 0.04%) 0.0002 0.5240 -0.0072 0.0016 -0.7426 -0.0090 -0.0109 -0.0273 -0.4152 -0.0052 -0.0011 0.0156 -0.0007 0.0134 -0.0028 9. (1.98173) BD ( 1) C 3 - H 7 ( 62.29%) 0.7893* C 3 s( 22.65%)p 3.41( 77.30%)d 0.00( 0.05%) 0.0001 -0.4759 -0.0032 0.0013 0.4420 -0.0096 0.7387 -0.0093 -0.1774 0.0177 -0.0162 0.0042 0.0073 0.0085 0.0094 ( 37.71%) 0.6140* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0016 -0.0106 -0.0181 0.0045 10. (1.98046) BD ( 1) C 3 - H 18 ( 61.71%) 0.7856* C 3 s( 22.13%)p 3.52( 77.81%)d 0.00( 0.05%) 0.0001 -0.4703 -0.0104 0.0012 -0.1536 0.0133 -0.0018 0.0203 0.8683 -0.0053 -0.0004 0.0078 0.0017 -0.0011 -0.0216 ( 38.29%) 0.6188* H 18 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0030 0.0031 -0.0008 -0.0211 11. (1.98508) BD ( 1) C 4 - C 5 ( 50.05%) 0.7075* C 4 s( 27.67%)p 2.61( 72.28%)d 0.00( 0.04%) 0.0001 0.5260 -0.0091 0.0014 0.4745 0.0285 0.6750 -0.0022 -0.2032 0.0035 0.0152 -0.0048 -0.0079 -0.0074 -0.0086 ( 49.95%) 0.7067* C 5 s( 27.82%)p 2.59( 72.14%)d 0.00( 0.04%) 0.0002 0.5274 -0.0086 0.0013 -0.4691 0.0128 -0.6773 -0.0207 0.2047 0.0090 0.0163 -0.0050 -0.0067 -0.0045 -0.0088 12. (1.98046) BD ( 1) C 4 - H 12 ( 61.71%) 0.7855* C 4 s( 22.15%)p 3.51( 77.80%)d 0.00( 0.05%) -0.0001 0.4705 0.0104 -0.0012 -0.1532 0.0134 0.0023 -0.0203 0.8683 -0.0053 -0.0004 -0.0078 0.0018 0.0011 0.0216 ( 38.29%) 0.6188* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0030 0.0031 0.0008 -0.0211 13. (1.98173) BD ( 1) C 4 - H 13 ( 62.30%) 0.7893* C 4 s( 22.68%)p 3.41( 77.27%)d 0.00( 0.05%) 0.0001 -0.4762 -0.0032 0.0013 -0.4452 0.0096 0.7367 -0.0093 0.1769 -0.0177 0.0163 0.0043 -0.0073 0.0084 0.0094 ( 37.70%) 0.6140* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0016 0.0107 -0.0180 -0.0045 14. (1.98508) BD ( 1) C 5 - C 6 ( 49.94%) 0.7067* C 5 s( 27.82%)p 2.59( 72.14%)d 0.00( 0.04%) 0.0002 0.5274 -0.0086 0.0013 -0.4722 0.0126 0.6763 0.0209 -0.2010 -0.0088 -0.0164 0.0049 -0.0066 -0.0043 -0.0089 ( 50.06%) 0.7075* C 6 s( 27.70%)p 2.61( 72.26%)d 0.00( 0.04%) 0.0001 0.5262 -0.0091 0.0013 0.4765 0.0284 -0.6742 0.0023 0.2001 -0.0034 -0.0153 0.0048 -0.0077 -0.0073 -0.0086 15. (1.98229) BD ( 1) C 5 - H 14 ( 61.97%) 0.7872* C 5 s( 22.18%)p 3.51( 77.77%)d 0.00( 0.05%) -0.0001 0.4709 0.0072 -0.0012 0.5249 0.0064 -0.2022 0.0056 -0.6789 0.0189 -0.0048 -0.0176 0.0070 0.0053 0.0100 ( 38.03%) 0.6167* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0019 -0.0130 0.0049 0.0163 16. (1.98231) BD ( 1) C 5 - H 15 ( 61.97%) 0.7872* C 5 s( 22.17%)p 3.51( 77.78%)d 0.00( 0.05%) -0.0001 0.4708 0.0071 -0.0012 0.5297 0.0061 0.2033 -0.0057 0.6749 -0.0189 0.0049 0.0177 0.0070 0.0054 0.0098 ( 38.03%) 0.6167* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0019 -0.0131 -0.0049 -0.0162 17. (1.98047) BD ( 1) C 6 - H 10 ( 61.71%) 0.7856* C 6 s( 22.12%)p 3.52( 77.83%)d 0.00( 0.05%) 0.0001 -0.4702 -0.0104 0.0012 0.1507 -0.0132 -0.0027 -0.0201 0.8689 -0.0055 -0.0004 -0.0077 -0.0015 -0.0011 -0.0217 ( 38.29%) 0.6188* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0030 -0.0031 0.0009 -0.0211 18. (1.98168) BD ( 1) C 6 - H 16 ( 62.30%) 0.7893* C 6 s( 22.65%)p 3.41( 77.30%)d 0.00( 0.05%) -0.0001 0.4759 0.0033 -0.0013 0.4421 -0.0095 0.7374 -0.0092 0.1825 -0.0178 0.0162 0.0043 0.0075 -0.0085 -0.0093 ( 37.70%) 0.6140* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0016 -0.0106 -0.0180 -0.0046 19. (1.99929) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99930) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99929) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99929) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99930) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99929) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (0.00333) RY*( 1) C 1 s( 2.03%)p44.24( 89.64%)d 4.11( 8.33%) 0.0000 -0.0139 0.1416 0.0049 -0.0184 -0.5030 0.0265 0.5481 -0.0212 -0.5844 0.1390 0.0403 0.0362 0.0761 0.2351 26. (0.00144) RY*( 2) C 1 s( 2.12%)p33.71( 71.32%)d12.56( 26.57%) 0.0000 0.0161 0.1417 0.0287 0.0018 0.2932 -0.0105 -0.4549 -0.0052 -0.6482 -0.3258 0.0662 0.2146 -0.2460 0.2204 27. (0.00105) RY*( 3) C 1 s( 0.44%)p99.99( 94.40%)d11.64( 5.16%) 0.0000 0.0021 0.0658 0.0102 0.0250 -0.7681 0.0107 -0.5771 -0.0055 0.1418 -0.1111 -0.1485 -0.0527 -0.0150 0.1192 28. (0.00042) RY*( 4) C 1 s( 83.19%)p 0.09( 7.33%)d 0.11( 9.48%) 0.0000 -0.0022 0.9090 0.0749 0.0021 0.0154 -0.0138 0.1512 -0.0075 0.2234 -0.2375 -0.0197 0.0876 -0.0731 -0.1581 29. (0.00029) RY*( 5) C 1 s( 0.82%)p 1.65( 1.35%)d99.99( 97.84%) 0.0000 0.0010 0.0882 0.0197 -0.0028 0.1049 0.0000 0.0363 0.0010 -0.0337 0.3291 -0.6046 -0.3732 -0.5833 0.1578 30. (0.00013) RY*( 6) C 1 s( 0.44%)p 9.21( 4.05%)d99.99( 95.51%) 0.0000 0.0007 0.0249 0.0614 0.0247 -0.1535 0.0158 -0.1148 0.0032 -0.0532 0.4763 0.4711 0.2273 -0.5103 -0.4408 31. (0.00005) RY*( 7) C 1 s( 20.80%)p 0.86( 17.78%)d 2.95( 61.42%) 32. (0.00002) RY*( 8) C 1 s( 6.37%)p 1.01( 6.41%)d13.69( 87.22%) 33. (0.00000) RY*( 9) C 1 s( 76.71%)p 0.06( 4.40%)d 0.25( 18.90%) 34. (0.00000) RY*(10) C 1 s( 7.12%)p 0.49( 3.49%)d12.55( 89.39%) 35. (0.00381) RY*( 1) C 2 s( 0.00%)p 1.00( 93.17%)d 0.07( 6.83%) 0.0000 -0.0001 0.0008 0.0000 -0.0001 -0.0018 0.0140 0.2510 -0.0310 -0.9314 0.0688 -0.2521 -0.0011 -0.0006 0.0002 36. (0.00187) RY*( 2) C 2 s( 0.83%)p95.31( 79.17%)d24.08( 20.00%) 0.0000 -0.0169 0.0894 -0.0049 -0.0095 -0.8897 0.0000 -0.0025 0.0000 0.0011 -0.0022 -0.0006 0.2180 -0.3892 0.0320 37. (0.00108) RY*( 3) C 2 s( 0.00%)p 1.00( 97.62%)d 0.02( 2.38%) 0.0000 0.0000 0.0004 -0.0001 -0.0001 0.0026 0.0262 -0.9515 0.0092 -0.2648 0.1379 0.0689 0.0004 -0.0014 -0.0006 38. (0.00054) RY*( 4) C 2 s( 62.09%)p 0.00( 0.08%)d 0.61( 37.83%) 0.0000 0.0012 0.7856 0.0611 0.0189 -0.0217 0.0001 -0.0002 0.0000 0.0006 0.0033 -0.0009 0.2833 0.4166 0.3528 39. (0.00026) RY*( 5) C 2 s( 33.76%)p 0.00( 0.03%)d 1.96( 66.22%) 0.0000 0.0019 0.5713 0.1056 0.0039 0.0163 0.0000 0.0005 0.0000 0.0007 -0.0015 0.0018 -0.5569 -0.2631 -0.5318 40. (0.00011) RY*( 6) C 2 s( 0.00%)p 1.00( 2.33%)d41.95( 97.67%) 0.0000 0.0000 0.0003 -0.0003 0.0000 -0.0010 0.0260 -0.1255 0.0113 -0.0821 -0.9841 -0.0901 -0.0022 0.0076 0.0011 41. (0.00003) RY*( 7) C 2 s( 27.08%)p 0.54( 14.71%)d 2.15( 58.21%) 42. (0.00000) RY*( 8) C 2 s( 76.08%)p 0.07( 5.60%)d 0.24( 18.31%) 43. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 7.00%)d13.28( 93.00%) 44. (0.00001) RY*(10) C 2 s( 0.17%)p 2.62( 0.46%)d99.99( 99.37%) 45. (0.00334) RY*( 1) C 3 s( 2.07%)p43.32( 89.60%)d 4.03( 8.33%) 0.0000 -0.0140 0.1431 0.0049 -0.0184 -0.5043 -0.0268 -0.5507 0.0211 0.5805 -0.1389 -0.0410 0.0345 0.0775 0.2348 46. (0.00143) RY*( 2) C 3 s( 2.15%)p33.05( 71.16%)d12.40( 26.69%) 0.0000 0.0162 0.1429 0.0289 0.0020 0.2814 0.0104 0.4598 0.0053 0.6487 0.3231 -0.0688 0.2148 -0.2490 0.2227 47. (0.00105) RY*( 3) C 3 s( 0.39%)p99.99( 94.51%)d13.02( 5.10%) 0.0000 0.0020 0.0617 0.0099 0.0250 -0.7718 -0.0106 0.5714 0.0054 -0.1492 0.1070 0.1505 -0.0547 -0.0149 0.1167 48. (0.00042) RY*( 4) C 3 s( 83.19%)p 0.09( 7.32%)d 0.11( 9.48%) 0.0000 -0.0022 0.9090 0.0746 0.0020 0.0153 0.0137 -0.1488 0.0075 -0.2250 0.2349 0.0229 0.0881 -0.0794 -0.1582 49. (0.00029) RY*( 5) C 3 s( 0.76%)p 1.79( 1.36%)d99.99( 97.87%) 0.0000 0.0011 0.0850 0.0199 -0.0026 0.1055 -0.0002 -0.0333 -0.0012 0.0373 -0.3421 0.6007 -0.3683 -0.5845 0.1535 50. (0.00013) RY*( 6) C 3 s( 0.42%)p 9.64( 4.05%)d99.99( 95.53%) 0.0000 0.0007 0.0214 0.0612 0.0249 -0.1556 -0.0157 0.1132 -0.0031 0.0511 -0.4765 -0.4798 0.2278 -0.5001 -0.4427 51. (0.00005) RY*( 7) C 3 s( 20.56%)p 0.87( 17.88%)d 2.99( 61.55%) 52. (0.00002) RY*( 8) C 3 s( 6.48%)p 0.99( 6.41%)d13.45( 87.11%) 53. (0.00000) RY*( 9) C 3 s( 76.87%)p 0.06( 4.34%)d 0.24( 18.80%) 54. (0.00000) RY*(10) C 3 s( 7.14%)p 0.49( 3.51%)d12.52( 89.35%) 55. (0.00333) RY*( 1) C 4 s( 2.05%)p43.75( 89.61%)d 4.07( 8.35%) 0.0000 -0.0140 0.1423 0.0049 0.0185 0.5059 -0.0267 -0.5492 -0.0211 -0.5805 0.1394 -0.0409 -0.0345 0.0762 0.2353 56. (0.00143) RY*( 2) C 4 s( 2.23%)p31.81( 70.97%)d12.01( 26.80%) 0.0000 0.0162 0.1456 0.0293 -0.0020 -0.2846 0.0104 0.4571 -0.0053 -0.6478 -0.3265 -0.0672 -0.2149 -0.2463 0.2237 57. (0.00105) RY*( 3) C 4 s( 0.40%)p99.99( 94.49%)d12.79( 5.11%) 0.0000 0.0020 0.0624 0.0100 -0.0250 0.7694 -0.0108 0.5748 -0.0054 0.1477 -0.1075 0.1505 0.0552 -0.0137 0.1168 58. (0.00042) RY*( 4) C 4 s( 82.98%)p 0.09( 7.48%)d 0.12( 9.55%) 0.0000 -0.0023 0.9079 0.0737 -0.0021 -0.0131 0.0136 -0.1510 -0.0075 0.2270 -0.2367 0.0210 -0.0899 -0.0744 -0.1593 59. (0.00029) RY*( 5) C 4 s( 0.83%)p 1.63( 1.35%)d99.99( 97.82%) 0.0000 0.0010 0.0887 0.0203 0.0026 -0.1048 -0.0001 -0.0348 0.0012 -0.0363 0.3353 0.5998 0.3708 -0.5880 0.1508 60. (0.00013) RY*( 6) C 4 s( 0.43%)p 9.57( 4.08%)d99.99( 95.49%) 0.0000 0.0007 0.0218 0.0616 -0.0249 0.1552 -0.0158 0.1146 0.0031 -0.0524 0.4716 -0.4790 -0.2303 -0.5043 -0.4424 61. (0.00005) RY*( 7) C 4 s( 20.47%)p 0.88( 17.92%)d 3.01( 61.61%) 62. (0.00002) RY*( 8) C 4 s( 6.52%)p 0.99( 6.42%)d13.36( 87.06%) 63. (0.00000) RY*( 9) C 4 s( 77.00%)p 0.06( 4.33%)d 0.24( 18.68%) 64. (0.00000) RY*(10) C 4 s( 7.14%)p 0.49( 3.51%)d12.52( 89.35%) 65. (0.00381) RY*( 1) C 5 s( 0.00%)p 1.00( 93.18%)d 0.07( 6.82%) 0.0000 -0.0001 0.0018 0.0001 0.0002 0.0048 0.0140 0.2518 0.0310 0.9313 -0.0687 -0.2519 0.0001 -0.0015 0.0015 66. (0.00187) RY*( 2) C 5 s( 0.86%)p92.12( 79.14%)d23.28( 20.00%) 0.0000 -0.0169 0.0910 -0.0048 0.0095 0.8895 0.0000 0.0039 0.0000 -0.0061 -0.0014 0.0018 -0.2179 -0.3892 0.0320 67. (0.00108) RY*( 3) C 5 s( 0.00%)p 1.00( 97.62%)d 0.02( 2.38%) 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0046 -0.0262 0.9513 0.0092 -0.2654 0.1382 -0.0683 0.0004 0.0022 0.0016 68. (0.00054) RY*( 4) C 5 s( 62.31%)p 0.00( 0.08%)d 0.60( 37.61%) 0.0000 0.0012 0.7870 0.0610 -0.0189 0.0202 0.0000 -0.0014 0.0001 -0.0010 -0.0011 0.0007 -0.2824 0.4158 0.3514 69. (0.00026) RY*( 5) C 5 s( 33.52%)p 0.00( 0.03%)d 1.98( 66.46%) 0.0000 0.0019 0.5693 0.1052 -0.0038 -0.0168 0.0000 0.0006 0.0000 -0.0007 0.0023 -0.0005 0.5585 -0.2630 -0.5324 70. (0.00011) RY*( 6) C 5 s( 0.00%)p 1.00( 2.34%)d41.82( 97.66%) 0.0000 0.0000 0.0004 0.0008 0.0002 -0.0032 -0.0260 0.1256 0.0113 -0.0823 -0.9842 0.0894 -0.0005 -0.0006 -0.0036 71. (0.00003) RY*( 7) C 5 s( 26.99%)p 0.55( 14.75%)d 2.16( 58.26%) 72. (0.00000) RY*( 8) C 5 s( 76.16%)p 0.07( 5.60%)d 0.24( 18.24%) 73. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 6.98%)d13.32( 93.02%) 74. (0.00001) RY*(10) C 5 s( 0.17%)p 2.63( 0.46%)d99.99( 99.37%) 75. (0.00334) RY*( 1) C 6 s( 2.02%)p44.42( 89.67%)d 4.12( 8.31%) 0.0000 -0.0139 0.1413 0.0048 0.0183 0.5006 0.0265 0.5489 0.0213 0.5859 -0.1382 0.0402 -0.0372 0.0772 0.2346 76. (0.00144) RY*( 2) C 6 s( 2.08%)p34.33( 71.42%)d12.73( 26.49%) 0.0000 0.0161 0.1405 0.0286 -0.0017 -0.2927 -0.0106 -0.4571 0.0052 0.6477 0.3228 0.0684 -0.2149 -0.2489 0.2190 77. (0.00105) RY*( 3) C 6 s( 0.45%)p99.99( 94.37%)d11.62( 5.18%) 0.0000 0.0021 0.0660 0.0101 -0.0250 0.7702 0.0105 -0.5740 0.0056 -0.1422 0.1124 -0.1479 0.0509 -0.0161 0.1201 78. (0.00042) RY*( 4) C 6 s( 83.37%)p 0.09( 7.27%)d 0.11( 9.36%) 0.0000 -0.0022 0.9100 0.0750 -0.0020 -0.0172 -0.0138 0.1511 0.0075 -0.2221 0.2352 -0.0213 -0.0851 -0.0779 -0.1567 79. (0.00029) RY*( 5) C 6 s( 0.75%)p 1.79( 1.34%)d99.99( 97.91%) 0.0000 0.0010 0.0844 0.0192 0.0028 -0.1048 0.0001 0.0345 -0.0011 0.0347 -0.3345 -0.6069 0.3712 -0.5788 0.1615 80. (0.00013) RY*( 6) C 6 s( 0.44%)p 9.20( 4.05%)d99.99( 95.51%) 0.0000 0.0007 0.0256 0.0612 -0.0248 0.1540 0.0157 -0.1147 -0.0031 0.0526 -0.4829 0.4704 -0.2226 -0.5060 -0.4415 81. (0.00005) RY*( 7) C 6 s( 20.86%)p 0.85( 17.75%)d 2.94( 61.39%) 82. (0.00002) RY*( 8) C 6 s( 6.31%)p 1.01( 6.38%)d13.83( 87.30%) 83. (0.00000) RY*( 9) C 6 s( 76.63%)p 0.06( 4.41%)d 0.25( 18.97%) 84. (0.00000) RY*(10) C 6 s( 7.13%)p 0.49( 3.49%)d12.53( 89.38%) 85. (0.00115) RY*( 1) H 7 s( 98.91%)p 0.01( 1.09%) -0.0016 0.9946 -0.0010 0.0246 0.1012 86. (0.00010) RY*( 2) H 7 s( 0.01%)p99.99( 99.99%) -0.0002 0.0110 -0.8606 0.4556 -0.2273 87. (0.00006) RY*( 3) H 7 s( 1.07%)p92.25( 98.93%) 88. (0.00001) RY*( 4) H 7 s( 0.05%)p99.99( 99.95%) 89. (0.00132) RY*( 1) H 8 s( 99.40%)p 0.01( 0.60%) -0.0021 0.9970 0.0636 -0.0274 0.0353 90. (0.00010) RY*( 2) H 8 s( 0.01%)p99.99( 99.99%) -0.0001 0.0107 0.0567 0.9429 0.3281 91. (0.00007) RY*( 3) H 8 s( 0.59%)p99.99( 99.41%) 92. (0.00001) RY*( 4) H 8 s( 0.05%)p99.99( 99.95%) 93. (0.00132) RY*( 1) H 9 s( 99.40%)p 0.01( 0.60%) -0.0021 0.9970 0.0634 0.0277 -0.0356 94. (0.00010) RY*( 2) H 9 s( 0.01%)p99.99( 99.99%) -0.0001 0.0104 0.0632 -0.9423 -0.3285 95. (0.00007) RY*( 3) H 9 s( 0.59%)p99.99( 99.41%) 96. (0.00001) RY*( 4) H 9 s( 0.05%)p99.99( 99.95%) 97. (0.00151) RY*( 1) H 10 s( 99.85%)p 0.00( 0.15%) -0.0028 0.9992 -0.0157 -0.0354 -0.0067 98. (0.00009) RY*( 2) H 10 s( 0.02%)p99.99( 99.98%) 99. (0.00009) RY*( 3) H 10 s( 0.13%)p99.99( 99.87%) 100. (0.00001) RY*( 4) H 10 s( 0.06%)p99.99( 99.94%) 101. (0.00151) RY*( 1) H 11 s( 99.85%)p 0.00( 0.15%) -0.0028 0.9992 0.0152 -0.0356 0.0068 102. (0.00009) RY*( 2) H 11 s( 0.02%)p99.99( 99.98%) 103. (0.00009) RY*( 3) H 11 s( 0.13%)p99.99( 99.87%) 104. (0.00001) RY*( 4) H 11 s( 0.06%)p99.99( 99.94%) 105. (0.00151) RY*( 1) H 12 s( 99.85%)p 0.00( 0.15%) -0.0028 0.9992 -0.0148 0.0354 0.0069 106. (0.00009) RY*( 2) H 12 s( 0.02%)p99.99( 99.98%) 107. (0.00009) RY*( 3) H 12 s( 0.12%)p99.99( 99.88%) 108. (0.00001) RY*( 4) H 12 s( 0.06%)p99.99( 99.94%) 109. (0.00115) RY*( 1) H 13 s( 98.91%)p 0.01( 1.09%) -0.0016 0.9945 0.0010 0.0246 -0.1014 110. (0.00010) RY*( 2) H 13 s( 0.01%)p99.99( 99.99%) -0.0002 0.0108 0.8587 0.4600 0.2258 111. (0.00006) RY*( 3) H 13 s( 1.08%)p91.89( 98.92%) 112. (0.00001) RY*( 4) H 13 s( 0.05%)p99.99( 99.95%) 113. (0.00132) RY*( 1) H 14 s( 99.40%)p 0.01( 0.60%) -0.0021 0.9970 -0.0635 -0.0274 -0.0351 114. (0.00010) RY*( 2) H 14 s( 0.01%)p99.99( 99.99%) -0.0001 0.0103 -0.0636 0.9422 -0.3287 115. (0.00007) RY*( 3) H 14 s( 0.59%)p99.99( 99.41%) 116. (0.00001) RY*( 4) H 14 s( 0.05%)p99.99( 99.95%) 117. (0.00132) RY*( 1) H 15 s( 99.39%)p 0.01( 0.61%) -0.0021 0.9970 -0.0636 0.0272 0.0360 118. (0.00010) RY*( 2) H 15 s( 0.01%)p99.99( 99.99%) -0.0001 0.0101 -0.0587 -0.9426 0.3286 119. (0.00007) RY*( 3) H 15 s( 0.60%)p99.99( 99.40%) 120. (0.00001) RY*( 4) H 15 s( 0.05%)p99.99( 99.95%) 121. (0.00115) RY*( 1) H 16 s( 98.90%)p 0.01( 1.10%) -0.0016 0.9945 0.0007 -0.0256 0.1017 122. (0.00010) RY*( 2) H 16 s( 0.01%)p99.99( 99.99%) -0.0002 0.0107 0.8610 -0.4558 -0.2255 123. (0.00006) RY*( 3) H 16 s( 1.09%)p91.00( 98.91%) 124. (0.00001) RY*( 4) H 16 s( 0.05%)p99.99( 99.95%) 125. (0.00115) RY*( 1) H 17 s( 98.91%)p 0.01( 1.09%) -0.0016 0.9945 -0.0006 -0.0252 -0.1016 126. (0.00010) RY*( 2) H 17 s( 0.01%)p99.99( 99.99%) -0.0001 0.0106 -0.8590 -0.4607 0.2231 127. (0.00006) RY*( 3) H 17 s( 1.08%)p91.36( 98.92%) 128. (0.00001) RY*( 4) H 17 s( 0.05%)p99.99( 99.95%) 129. (0.00151) RY*( 1) H 18 s( 99.85%)p 0.00( 0.15%) -0.0028 0.9992 0.0145 0.0351 -0.0069 130. (0.00009) RY*( 2) H 18 s( 0.02%)p99.99( 99.98%) 131. (0.00009) RY*( 3) H 18 s( 0.12%)p99.99( 99.88%) 132. (0.00001) RY*( 4) H 18 s( 0.06%)p99.99( 99.94%) 133. (0.01556) BD*( 1) C 1 - C 2 ( 49.94%) 0.7067* C 1 s( 27.71%)p 2.61( 72.25%)d 0.00( 0.04%) -0.0001 -0.5263 0.0091 -0.0014 0.4734 0.0285 0.6759 -0.0021 0.2019 -0.0034 -0.0152 -0.0048 -0.0078 0.0074 0.0086 ( 50.06%) -0.7075* C 2 s( 27.82%)p 2.59( 72.13%)d 0.00( 0.04%) -0.0002 -0.5274 0.0086 -0.0013 -0.4686 0.0127 -0.6783 -0.0208 -0.2025 -0.0089 -0.0163 -0.0049 -0.0066 0.0045 0.0089 134. (0.01574) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 27.51%)p 2.63( 72.44%)d 0.00( 0.04%) -0.0002 -0.5245 0.0073 -0.0016 -0.7437 -0.0091 -0.0104 -0.0272 0.4128 0.0052 0.0011 0.0155 -0.0006 -0.0135 0.0029 ( 50.00%) -0.7071* C 6 s( 27.50%)p 2.63( 72.45%)d 0.00( 0.04%) -0.0002 -0.5244 0.0073 -0.0016 0.7437 0.0093 -0.0058 -0.0272 -0.4130 -0.0053 -0.0012 0.0155 0.0007 -0.0135 0.0028 135. (0.01643) BD*( 1) C 1 - H 11 ( 38.29%) 0.6188* C 1 s( 22.10%)p 3.52( 77.84%)d 0.00( 0.05%) 0.0001 -0.4700 -0.0104 0.0012 -0.1506 0.0133 -0.0011 -0.0201 -0.8690 0.0055 0.0004 -0.0077 0.0016 -0.0011 -0.0217 ( 61.71%) -0.7856* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0030 0.0031 0.0009 0.0211 136. (0.01116) BD*( 1) C 1 - H 17 ( 37.70%) 0.6140* C 1 s( 22.64%)p 3.41( 77.31%)d 0.00( 0.05%) 0.0001 -0.4758 -0.0033 0.0013 0.4455 -0.0095 -0.7359 0.0093 0.1805 -0.0177 0.0163 -0.0043 0.0074 0.0083 0.0093 ( 62.30%) -0.7893* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0016 -0.0107 0.0180 -0.0046 137. (0.01549) BD*( 1) C 2 - C 3 ( 50.06%) 0.7075* C 2 s( 27.81%)p 2.59( 72.14%)d 0.00( 0.04%) 0.0002 0.5273 -0.0086 0.0013 0.4727 -0.0126 -0.6752 -0.0209 -0.2034 -0.0089 -0.0164 -0.0050 0.0066 -0.0043 -0.0089 ( 49.94%) -0.7067* C 3 s( 27.70%)p 2.61( 72.25%)d 0.00( 0.04%) 0.0001 0.5263 -0.0091 0.0014 -0.4777 -0.0285 0.6728 -0.0023 0.2021 -0.0035 -0.0153 -0.0048 0.0078 -0.0072 -0.0086 138. (0.01269) BD*( 1) C 2 - H 8 ( 38.03%) 0.6167* C 2 s( 22.18%)p 3.51( 77.77%)d 0.00( 0.05%) -0.0001 0.4709 0.0072 -0.0012 -0.5260 -0.0063 -0.2046 0.0056 0.6773 -0.0189 0.0049 -0.0176 -0.0071 0.0053 0.0099 ( 61.97%) -0.7872* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0019 0.0130 0.0050 -0.0162 139. (0.01271) BD*( 1) C 2 - H 9 ( 38.03%) 0.6167* C 2 s( 22.17%)p 3.51( 77.78%)d 0.00( 0.05%) -0.0001 0.4708 0.0072 -0.0012 -0.5286 -0.0062 0.2011 -0.0057 -0.6764 0.0190 -0.0048 0.0177 -0.0070 0.0054 0.0099 ( 61.97%) -0.7872* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0019 0.0130 -0.0049 0.0162 140. (0.01577) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 27.48%)p 2.64( 72.47%)d 0.00( 0.04%) -0.0002 -0.5242 0.0072 -0.0016 -0.7424 -0.0091 0.0073 0.0273 -0.4155 -0.0052 -0.0012 -0.0156 -0.0007 -0.0134 0.0027 ( 50.00%) -0.7071* C 4 s( 27.47%)p 2.64( 72.49%)d 0.00( 0.04%) -0.0002 -0.5240 0.0072 -0.0016 0.7426 0.0090 0.0109 0.0273 0.4152 0.0052 0.0011 -0.0156 0.0007 -0.0134 0.0028 141. (0.01118) BD*( 1) C 3 - H 7 ( 37.71%) 0.6140* C 3 s( 22.65%)p 3.41( 77.30%)d 0.00( 0.05%) -0.0001 0.4759 0.0032 -0.0013 -0.4420 0.0096 -0.7387 0.0093 0.1774 -0.0177 0.0162 -0.0042 -0.0073 -0.0085 -0.0094 ( 62.29%) -0.7893* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0016 0.0106 0.0181 -0.0045 142. (0.01642) BD*( 1) C 3 - H 18 ( 38.29%) 0.6188* C 3 s( 22.13%)p 3.52( 77.81%)d 0.00( 0.05%) -0.0001 0.4703 0.0104 -0.0012 0.1536 -0.0133 0.0018 -0.0203 -0.8683 0.0053 0.0004 -0.0078 -0.0017 0.0011 0.0216 ( 61.71%) -0.7856* H 18 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0030 -0.0031 0.0008 0.0211 143. (0.01548) BD*( 1) C 4 - C 5 ( 49.95%) 0.7067* C 4 s( 27.67%)p 2.61( 72.28%)d 0.00( 0.04%) -0.0001 -0.5260 0.0091 -0.0014 -0.4745 -0.0285 -0.6750 0.0022 0.2032 -0.0035 -0.0152 0.0048 0.0079 0.0074 0.0086 ( 50.05%) -0.7075* C 5 s( 27.82%)p 2.59( 72.14%)d 0.00( 0.04%) -0.0002 -0.5274 0.0086 -0.0013 0.4691 -0.0128 0.6773 0.0207 -0.2047 -0.0090 -0.0163 0.0050 0.0067 0.0045 0.0088 144. (0.01642) BD*( 1) C 4 - H 12 ( 38.29%) 0.6188* C 4 s( 22.15%)p 3.51( 77.80%)d 0.00( 0.05%) 0.0001 -0.4705 -0.0104 0.0012 0.1532 -0.0134 -0.0023 0.0203 -0.8683 0.0053 0.0004 0.0078 -0.0018 -0.0011 -0.0216 ( 61.71%) -0.7855* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0030 -0.0031 -0.0008 0.0211 145. (0.01116) BD*( 1) C 4 - H 13 ( 37.70%) 0.6140* C 4 s( 22.68%)p 3.41( 77.27%)d 0.00( 0.05%) -0.0001 0.4762 0.0032 -0.0013 0.4452 -0.0096 -0.7367 0.0093 -0.1769 0.0177 -0.0163 -0.0043 0.0073 -0.0084 -0.0094 ( 62.30%) -0.7893* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0016 -0.0107 0.0180 0.0045 146. (0.01556) BD*( 1) C 5 - C 6 ( 50.06%) 0.7075* C 5 s( 27.82%)p 2.59( 72.14%)d 0.00( 0.04%) 0.0002 0.5274 -0.0086 0.0013 -0.4722 0.0126 0.6763 0.0209 -0.2010 -0.0088 -0.0164 0.0049 -0.0066 -0.0043 -0.0089 ( 49.94%) -0.7067* C 6 s( 27.70%)p 2.61( 72.26%)d 0.00( 0.04%) 0.0001 0.5262 -0.0091 0.0013 0.4765 0.0284 -0.6742 0.0023 0.2001 -0.0034 -0.0153 0.0048 -0.0077 -0.0073 -0.0086 147. (0.01268) BD*( 1) C 5 - H 14 ( 38.03%) 0.6167* C 5 s( 22.18%)p 3.51( 77.77%)d 0.00( 0.05%) 0.0001 -0.4709 -0.0072 0.0012 -0.5249 -0.0064 0.2022 -0.0056 0.6789 -0.0189 0.0048 0.0176 -0.0070 -0.0053 -0.0100 ( 61.97%) -0.7872* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0019 0.0130 -0.0049 -0.0163 148. (0.01268) BD*( 1) C 5 - H 15 ( 38.03%) 0.6167* C 5 s( 22.17%)p 3.51( 77.78%)d 0.00( 0.05%) 0.0001 -0.4708 -0.0071 0.0012 -0.5297 -0.0061 -0.2033 0.0057 -0.6749 0.0189 -0.0049 -0.0177 -0.0070 -0.0054 -0.0098 ( 61.97%) -0.7872* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0019 0.0131 0.0049 0.0162 149. (0.01640) BD*( 1) C 6 - H 10 ( 38.29%) 0.6188* C 6 s( 22.12%)p 3.52( 77.83%)d 0.00( 0.05%) -0.0001 0.4702 0.0104 -0.0012 -0.1507 0.0132 0.0027 0.0201 -0.8689 0.0055 0.0004 0.0077 0.0015 0.0011 0.0217 ( 61.71%) -0.7856* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0030 0.0031 -0.0009 0.0211 150. (0.01113) BD*( 1) C 6 - H 16 ( 37.70%) 0.6140* C 6 s( 22.65%)p 3.41( 77.30%)d 0.00( 0.05%) 0.0001 -0.4759 -0.0033 0.0013 -0.4421 0.0095 -0.7374 0.0092 -0.1825 0.0178 -0.0162 -0.0043 -0.0075 0.0085 0.0093 ( 62.30%) -0.7893* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0016 0.0106 0.0180 0.0046 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 104.0 235.2 103.3 233.3 1.9 75.8 56.9 1.7 2. BD ( 1) C 1 - C 6 118.9 0.2 119.0 2.9 2.4 61.0 177.5 2.4 3. BD ( 1) C 1 - H 11 9.9 0.3 9.1 8.8 1.6 -- -- -- 4. BD ( 1) C 1 - H 17 102.4 121.1 100.9 121.0 1.5 -- -- -- 5. BD ( 1) C 2 - C 3 104.0 305.2 104.3 303.5 1.7 76.7 127.1 2.0 6. BD ( 1) C 2 - H 8 39.5 201.1 40.8 200.5 1.3 -- -- -- 7. BD ( 1) C 2 - H 9 140.4 159.3 139.1 159.9 1.3 -- -- -- 8. BD ( 1) C 3 - C 4 60.9 0.1 60.8 357.4 2.4 119.2 182.9 2.4 9. BD ( 1) C 3 - H 7 77.9 239.2 79.3 239.3 1.5 -- -- -- 10. BD ( 1) C 3 - H 18 169.9 0.7 170.7 352.5 1.6 -- -- -- 11. BD ( 1) C 4 - C 5 104.1 55.1 103.4 53.2 2.0 75.6 236.8 1.7 12. BD ( 1) C 4 - H 12 10.0 179.0 9.3 187.3 1.6 -- -- -- 13. BD ( 1) C 4 - H 13 102.1 301.1 100.6 300.9 1.5 -- -- -- 14. BD ( 1) C 5 - C 6 103.9 125.1 104.1 123.4 1.6 76.8 306.9 1.9 15. BD ( 1) C 5 - H 14 140.6 339.1 139.4 339.7 1.3 -- -- -- 16. BD ( 1) C 5 - H 15 39.7 20.8 41.0 20.3 1.3 -- -- -- 17. BD ( 1) C 6 - H 10 170.1 179.1 170.8 170.6 1.6 -- -- -- 18. BD ( 1) C 6 - H 16 77.5 59.1 79.0 59.3 1.5 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 75. RY*( 1) C 6 0.65 1.75 0.030 1. BD ( 1) C 1 - C 2 /134. BD*( 1) C 1 - C 6 0.79 1.01 0.025 1. BD ( 1) C 1 - C 2 /136. BD*( 1) C 1 - H 17 0.57 1.03 0.022 1. BD ( 1) C 1 - C 2 /137. BD*( 1) C 2 - C 3 0.76 1.01 0.025 1. BD ( 1) C 1 - C 2 /139. BD*( 1) C 2 - H 9 0.55 1.02 0.021 1. BD ( 1) C 1 - C 2 /141. BD*( 1) C 3 - H 7 1.35 1.03 0.033 1. BD ( 1) C 1 - C 2 /150. BD*( 1) C 6 - H 16 1.76 1.03 0.038 2. BD ( 1) C 1 - C 6 / 37. RY*( 3) C 2 0.52 1.27 0.023 2. BD ( 1) C 1 - C 6 / 67. RY*( 3) C 5 0.52 1.27 0.023 2. BD ( 1) C 1 - C 6 /133. BD*( 1) C 1 - C 2 0.78 1.01 0.025 2. BD ( 1) C 1 - C 6 /136. BD*( 1) C 1 - H 17 0.62 1.03 0.023 2. BD ( 1) C 1 - C 6 /138. BD*( 1) C 2 - H 8 1.48 1.02 0.035 2. BD ( 1) C 1 - C 6 /146. BD*( 1) C 5 - C 6 0.78 1.01 0.025 2. BD ( 1) C 1 - C 6 /147. BD*( 1) C 5 - H 14 1.48 1.02 0.035 2. BD ( 1) C 1 - C 6 /150. BD*( 1) C 6 - H 16 0.62 1.03 0.023 3. BD ( 1) C 1 - H 11 / 35. RY*( 1) C 2 0.66 1.52 0.028 3. BD ( 1) C 1 - H 11 /139. BD*( 1) C 2 - H 9 2.27 0.90 0.040 3. BD ( 1) C 1 - H 11 /149. BD*( 1) C 6 - H 10 3.19 0.89 0.048 4. BD ( 1) C 1 - H 17 / 76. RY*( 2) C 6 0.53 1.53 0.025 4. BD ( 1) C 1 - H 17 /137. BD*( 1) C 2 - C 3 2.80 0.89 0.045 4. BD ( 1) C 1 - H 17 /146. BD*( 1) C 5 - C 6 3.39 0.89 0.049 5. BD ( 1) C 2 - C 3 / 55. RY*( 1) C 4 0.66 1.75 0.030 5. BD ( 1) C 2 - C 3 /133. BD*( 1) C 1 - C 2 0.76 1.01 0.025 5. BD ( 1) C 2 - C 3 /136. BD*( 1) C 1 - H 17 1.34 1.03 0.033 5. BD ( 1) C 2 - C 3 /138. BD*( 1) C 2 - H 8 0.55 1.02 0.021 5. BD ( 1) C 2 - C 3 /140. BD*( 1) C 3 - C 4 0.78 1.01 0.025 5. BD ( 1) C 2 - C 3 /141. BD*( 1) C 3 - H 7 0.57 1.03 0.022 5. BD ( 1) C 2 - C 3 /145. BD*( 1) C 4 - H 13 1.77 1.03 0.038 6. BD ( 1) C 2 - H 8 / 26. RY*( 2) C 1 0.59 1.53 0.027 6. BD ( 1) C 2 - H 8 / 45. RY*( 1) C 3 0.55 1.63 0.027 6. BD ( 1) C 2 - H 8 /134. BD*( 1) C 1 - C 6 2.87 0.89 0.045 6. BD ( 1) C 2 - H 8 /142. BD*( 1) C 3 - H 18 2.34 0.89 0.041 7. BD ( 1) C 2 - H 9 / 25. RY*( 1) C 1 0.55 1.63 0.027 7. BD ( 1) C 2 - H 9 / 46. RY*( 2) C 3 0.59 1.53 0.027 7. BD ( 1) C 2 - H 9 /135. BD*( 1) C 1 - H 11 2.32 0.89 0.041 7. BD ( 1) C 2 - H 9 /140. BD*( 1) C 3 - C 4 2.88 0.89 0.045 8. BD ( 1) C 3 - C 4 / 37. RY*( 3) C 2 0.52 1.27 0.023 8. BD ( 1) C 3 - C 4 / 67. RY*( 3) C 5 0.52 1.27 0.023 8. BD ( 1) C 3 - C 4 /137. BD*( 1) C 2 - C 3 0.78 1.01 0.025 8. BD ( 1) C 3 - C 4 /139. BD*( 1) C 2 - H 9 1.50 1.02 0.035 8. BD ( 1) C 3 - C 4 /141. BD*( 1) C 3 - H 7 0.62 1.03 0.023 8. BD ( 1) C 3 - C 4 /143. BD*( 1) C 4 - C 5 0.78 1.01 0.025 8. BD ( 1) C 3 - C 4 /145. BD*( 1) C 4 - H 13 0.62 1.03 0.023 8. BD ( 1) C 3 - C 4 /148. BD*( 1) C 5 - H 15 1.50 1.02 0.035 9. BD ( 1) C 3 - H 7 / 56. RY*( 2) C 4 0.53 1.54 0.026 9. BD ( 1) C 3 - H 7 /133. BD*( 1) C 1 - C 2 2.81 0.89 0.045 9. BD ( 1) C 3 - H 7 /143. BD*( 1) C 4 - C 5 3.36 0.89 0.049 10. BD ( 1) C 3 - H 18 / 35. RY*( 1) C 2 0.66 1.52 0.028 10. BD ( 1) C 3 - H 18 /138. BD*( 1) C 2 - H 8 2.28 0.90 0.040 10. BD ( 1) C 3 - H 18 /144. BD*( 1) C 4 - H 12 3.18 0.89 0.048 11. BD ( 1) C 4 - C 5 / 45. RY*( 1) C 3 0.66 1.75 0.030 11. BD ( 1) C 4 - C 5 /140. BD*( 1) C 3 - C 4 0.78 1.01 0.025 11. BD ( 1) C 4 - C 5 /141. BD*( 1) C 3 - H 7 1.78 1.03 0.038 11. BD ( 1) C 4 - C 5 /145. BD*( 1) C 4 - H 13 0.57 1.03 0.022 11. BD ( 1) C 4 - C 5 /146. BD*( 1) C 5 - C 6 0.75 1.01 0.025 11. BD ( 1) C 4 - C 5 /147. BD*( 1) C 5 - H 14 0.55 1.02 0.021 11. BD ( 1) C 4 - C 5 /150. BD*( 1) C 6 - H 16 1.33 1.03 0.033 12. BD ( 1) C 4 - H 12 / 65. RY*( 1) C 5 0.66 1.52 0.028 12. BD ( 1) C 4 - H 12 /142. BD*( 1) C 3 - H 18 3.18 0.89 0.048 12. BD ( 1) C 4 - H 12 /147. BD*( 1) C 5 - H 14 2.29 0.90 0.041 13. BD ( 1) C 4 - H 13 / 46. RY*( 2) C 3 0.53 1.53 0.026 13. BD ( 1) C 4 - H 13 /137. BD*( 1) C 2 - C 3 3.36 0.89 0.049 13. BD ( 1) C 4 - H 13 /146. BD*( 1) C 5 - C 6 2.82 0.89 0.045 14. BD ( 1) C 5 - C 6 / 25. RY*( 1) C 1 0.65 1.75 0.030 14. BD ( 1) C 5 - C 6 /134. BD*( 1) C 1 - C 6 0.79 1.01 0.025 14. BD ( 1) C 5 - C 6 /136. BD*( 1) C 1 - H 17 1.77 1.03 0.038 14. BD ( 1) C 5 - C 6 /143. BD*( 1) C 4 - C 5 0.75 1.01 0.025 14. BD ( 1) C 5 - C 6 /145. BD*( 1) C 4 - H 13 1.35 1.03 0.033 14. BD ( 1) C 5 - C 6 /148. BD*( 1) C 5 - H 15 0.55 1.02 0.021 14. BD ( 1) C 5 - C 6 /150. BD*( 1) C 6 - H 16 0.57 1.03 0.022 15. BD ( 1) C 5 - H 14 / 55. RY*( 1) C 4 0.55 1.63 0.027 15. BD ( 1) C 5 - H 14 / 76. RY*( 2) C 6 0.59 1.53 0.027 15. BD ( 1) C 5 - H 14 /134. BD*( 1) C 1 - C 6 2.86 0.89 0.045 15. BD ( 1) C 5 - H 14 /144. BD*( 1) C 4 - H 12 2.34 0.89 0.041 16. BD ( 1) C 5 - H 15 / 56. RY*( 2) C 4 0.59 1.53 0.027 16. BD ( 1) C 5 - H 15 / 75. RY*( 1) C 6 0.56 1.63 0.027 16. BD ( 1) C 5 - H 15 /140. BD*( 1) C 3 - C 4 2.88 0.89 0.045 16. BD ( 1) C 5 - H 15 /149. BD*( 1) C 6 - H 10 2.31 0.89 0.041 17. BD ( 1) C 6 - H 10 / 65. RY*( 1) C 5 0.66 1.52 0.028 17. BD ( 1) C 6 - H 10 /135. BD*( 1) C 1 - H 11 3.20 0.89 0.048 17. BD ( 1) C 6 - H 10 /148. BD*( 1) C 5 - H 15 2.26 0.90 0.040 18. BD ( 1) C 6 - H 16 / 26. RY*( 2) C 1 0.53 1.53 0.026 18. BD ( 1) C 6 - H 16 /133. BD*( 1) C 1 - C 2 3.39 0.89 0.049 18. BD ( 1) C 6 - H 16 /143. BD*( 1) C 4 - C 5 2.79 0.89 0.044 19. CR ( 1) C 1 / 37. RY*( 3) C 2 1.08 10.72 0.096 19. CR ( 1) C 1 / 77. RY*( 3) C 6 0.99 10.76 0.092 20. CR ( 1) C 2 / 27. RY*( 3) C 1 1.04 10.76 0.094 20. CR ( 1) C 2 / 47. RY*( 3) C 3 1.04 10.75 0.094 21. CR ( 1) C 3 / 37. RY*( 3) C 2 1.07 10.72 0.096 21. CR ( 1) C 3 / 57. RY*( 3) C 4 0.99 10.75 0.092 22. CR ( 1) C 4 / 47. RY*( 3) C 3 1.00 10.75 0.092 22. CR ( 1) C 4 / 67. RY*( 3) C 5 1.07 10.72 0.096 23. CR ( 1) C 5 / 57. RY*( 3) C 4 1.04 10.75 0.094 23. CR ( 1) C 5 / 77. RY*( 3) C 6 1.04 10.76 0.094 24. CR ( 1) C 6 / 27. RY*( 3) C 1 1.00 10.76 0.092 24. CR ( 1) C 6 / 67. RY*( 3) C 5 1.08 10.72 0.096 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H12) 1. BD ( 1) C 1 - C 2 1.98507 -0.58750 150(v),141(v),134(g),137(g) 75(v),136(g),139(g) 2. BD ( 1) C 1 - C 6 1.98551 -0.58779 138(v),147(v),133(g),146(g) 136(g),150(g),37(v),67(v) 3. BD ( 1) C 1 - H 11 1.98043 -0.46533 149(v),139(v),35(v) 4. BD ( 1) C 1 - H 17 1.98167 -0.46556 146(v),137(v),76(v) 5. BD ( 1) C 2 - C 3 1.98507 -0.58740 145(v),136(v),140(g),133(g) 55(v),141(g),138(g) 6. BD ( 1) C 2 - H 8 1.98227 -0.46413 134(v),142(v),26(v),45(v) 7. BD ( 1) C 2 - H 9 1.98229 -0.46407 140(v),135(v),46(v),25(v) 8. BD ( 1) C 3 - C 4 1.98545 -0.58729 148(v),139(v),137(g),143(g) 141(g),145(g),37(v),67(v) 9. BD ( 1) C 3 - H 7 1.98173 -0.46557 143(v),133(v),56(v) 10. BD ( 1) C 3 - H 18 1.98046 -0.46550 144(v),138(v),35(v) 11. BD ( 1) C 4 - C 5 1.98508 -0.58721 141(v),150(v),140(g),146(g) 45(v),145(g),147(g) 12. BD ( 1) C 4 - H 12 1.98046 -0.46561 142(v),147(v),65(v) 13. BD ( 1) C 4 - H 13 1.98173 -0.46576 137(v),146(v),46(v) 14. BD ( 1) C 5 - C 6 1.98508 -0.58730 136(v),145(v),134(g),143(g) 25(v),150(g),148(g) 15. BD ( 1) C 5 - H 14 1.98229 -0.46414 134(v),144(v),76(v),55(v) 16. BD ( 1) C 5 - H 15 1.98231 -0.46408 140(v),149(v),56(v),75(v) 17. BD ( 1) C 6 - H 10 1.98047 -0.46539 135(v),148(v),65(v) 18. BD ( 1) C 6 - H 16 1.98168 -0.46559 133(v),143(v),26(v) 19. CR ( 1) C 1 1.99929 -10.03601 37(v),77(v) 20. CR ( 1) C 2 1.99930 -10.03610 27(v),47(v) 21. CR ( 1) C 3 1.99929 -10.03607 37(v),57(v) 22. CR ( 1) C 4 1.99929 -10.03610 67(v),47(v) 23. CR ( 1) C 5 1.99930 -10.03616 77(v),57(v) 24. CR ( 1) C 6 1.99929 -10.03606 67(v),27(v) 25. RY*( 1) C 1 0.00333 1.16255 26. RY*( 2) C 1 0.00144 1.06622 27. RY*( 3) C 1 0.00105 0.72026 28. RY*( 4) C 1 0.00042 1.58399 29. RY*( 5) C 1 0.00029 2.02705 30. RY*( 6) C 1 0.00013 2.27567 31. RY*( 7) C 1 0.00005 2.39665 32. RY*( 8) C 1 0.00002 2.15827 33. RY*( 9) C 1 0.00000 3.60268 34. RY*( 10) C 1 0.00000 2.49407 35. RY*( 1) C 2 0.00381 1.05611 36. RY*( 2) C 2 0.00187 0.93537 37. RY*( 3) C 2 0.00108 0.68008 38. RY*( 4) C 2 0.00054 1.73211 39. RY*( 5) C 2 0.00026 1.93753 40. RY*( 6) C 2 0.00011 2.28636 41. RY*( 7) C 2 0.00003 2.61292 42. RY*( 8) C 2 0.00000 3.56367 43. RY*( 9) C 2 0.00001 2.36243 44. RY*( 10) C 2 0.00001 2.20512 45. RY*( 1) C 3 0.00334 1.16347 46. RY*( 2) C 3 0.00143 1.06870 47. RY*( 3) C 3 0.00105 0.71874 48. RY*( 4) C 3 0.00042 1.58487 49. RY*( 5) C 3 0.00029 2.02697 50. RY*( 6) C 3 0.00013 2.27511 51. RY*( 7) C 3 0.00005 2.38742 52. RY*( 8) C 3 0.00002 2.15934 53. RY*( 9) C 3 0.00000 3.60790 54. RY*( 10) C 3 0.00000 2.49444 55. RY*( 1) C 4 0.00333 1.16420 56. RY*( 2) C 4 0.00143 1.07049 57. RY*( 3) C 4 0.00105 0.71874 58. RY*( 4) C 4 0.00042 1.58380 59. RY*( 5) C 4 0.00029 2.02675 60. RY*( 6) C 4 0.00013 2.27490 61. RY*( 7) C 4 0.00005 2.38500 62. RY*( 8) C 4 0.00002 2.15750 63. RY*( 9) C 4 0.00000 3.61080 64. RY*( 10) C 4 0.00000 2.49489 65. RY*( 1) C 5 0.00381 1.05590 66. RY*( 2) C 5 0.00187 0.93566 67. RY*( 3) C 5 0.00108 0.68030 68. RY*( 4) C 5 0.00054 1.73113 69. RY*( 5) C 5 0.00026 1.93869 70. RY*( 6) C 5 0.00011 2.28584 71. RY*( 7) C 5 0.00003 2.61057 72. RY*( 8) C 5 0.00000 3.56554 73. RY*( 9) C 5 0.00001 2.36291 74. RY*( 10) C 5 0.00001 2.20508 75. RY*( 1) C 6 0.00334 1.16162 76. RY*( 2) C 6 0.00144 1.06462 77. RY*( 3) C 6 0.00105 0.72075 78. RY*( 4) C 6 0.00042 1.58408 79. RY*( 5) C 6 0.00029 2.02730 80. RY*( 6) C 6 0.00013 2.27509 81. RY*( 7) C 6 0.00005 2.39819 82. RY*( 8) C 6 0.00002 2.15973 83. RY*( 9) C 6 0.00000 3.60038 84. RY*( 10) C 6 0.00000 2.49477 85. RY*( 1) H 7 0.00115 0.69325 86. RY*( 2) H 7 0.00010 2.35462 87. RY*( 3) H 7 0.00006 2.38309 88. RY*( 4) H 7 0.00001 2.98056 89. RY*( 1) H 8 0.00132 0.68818 90. RY*( 2) H 8 0.00010 2.34873 91. RY*( 3) H 8 0.00007 2.39073 92. RY*( 4) H 8 0.00001 2.97307 93. RY*( 1) H 9 0.00132 0.68815 94. RY*( 2) H 9 0.00010 2.34880 95. RY*( 3) H 9 0.00007 2.39081 96. RY*( 4) H 9 0.00001 2.97298 97. RY*( 1) H 10 0.00151 0.70065 98. RY*( 2) H 10 0.00009 2.36368 99. RY*( 3) H 10 0.00009 2.39454 100. RY*( 4) H 10 0.00001 2.97396 101. RY*( 1) H 11 0.00151 0.70093 102. RY*( 2) H 11 0.00009 2.36412 103. RY*( 3) H 11 0.00009 2.39398 104. RY*( 4) H 11 0.00001 2.97393 105. RY*( 1) H 12 0.00151 0.70096 106. RY*( 2) H 12 0.00009 2.36356 107. RY*( 3) H 12 0.00009 2.39378 108. RY*( 4) H 12 0.00001 2.97427 109. RY*( 1) H 13 0.00115 0.69319 110. RY*( 2) H 13 0.00010 2.35435 111. RY*( 3) H 13 0.00006 2.38286 112. RY*( 4) H 13 0.00001 2.98063 113. RY*( 1) H 14 0.00132 0.68810 114. RY*( 2) H 14 0.00010 2.34879 115. RY*( 3) H 14 0.00007 2.39104 116. RY*( 4) H 14 0.00001 2.97309 117. RY*( 1) H 15 0.00132 0.68815 118. RY*( 2) H 15 0.00010 2.34900 119. RY*( 3) H 15 0.00007 2.39053 120. RY*( 4) H 15 0.00001 2.97331 121. RY*( 1) H 16 0.00115 0.69365 122. RY*( 2) H 16 0.00010 2.35484 123. RY*( 3) H 16 0.00006 2.38256 124. RY*( 4) H 16 0.00001 2.98039 125. RY*( 1) H 17 0.00115 0.69357 126. RY*( 2) H 17 0.00010 2.35495 127. RY*( 3) H 17 0.00006 2.38236 128. RY*( 4) H 17 0.00001 2.98031 129. RY*( 1) H 18 0.00151 0.70088 130. RY*( 2) H 18 0.00009 2.36342 131. RY*( 3) H 18 0.00009 2.39414 132. RY*( 4) H 18 0.00001 2.97413 133. BD*( 1) C 1 - C 2 0.01556 0.42160 134. BD*( 1) C 1 - C 6 0.01574 0.42254 135. BD*( 1) C 1 - H 11 0.01643 0.42738 136. BD*( 1) C 1 - H 17 0.01116 0.43774 137. BD*( 1) C 2 - C 3 0.01549 0.42148 138. BD*( 1) C 2 - H 8 0.01269 0.43312 139. BD*( 1) C 2 - H 9 0.01271 0.43303 140. BD*( 1) C 3 - C 4 0.01577 0.42176 141. BD*( 1) C 3 - H 7 0.01118 0.43788 142. BD*( 1) C 3 - H 18 0.01642 0.42754 143. BD*( 1) C 4 - C 5 0.01548 0.42120 144. BD*( 1) C 4 - H 12 0.01642 0.42765 145. BD*( 1) C 4 - H 13 0.01116 0.43802 146. BD*( 1) C 5 - C 6 0.01556 0.42123 147. BD*( 1) C 5 - H 14 0.01268 0.43317 148. BD*( 1) C 5 - H 15 0.01268 0.43328 149. BD*( 1) C 6 - H 10 0.01640 0.42749 150. BD*( 1) C 6 - H 16 0.01113 0.43782 ------------------------------- Total Lewis 47.68480 ( 99.3433%) Valence non-Lewis 0.25467 ( 0.5306%) Rydberg non-Lewis 0.06053 ( 0.1261%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 0.00000 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 -0.018624722 -0.021374789 0.007626615 2 6 0.017331710 -0.025621532 -0.000182400 3 6 0.026739172 0.009168170 -0.007182344 4 6 0.011191157 0.016041453 0.020837114 5 6 -0.017122051 0.025748955 0.000205296 6 6 -0.019419151 -0.004105981 -0.021318207 7 1 -0.011372513 0.001373649 -0.010000258 8 1 -0.003484827 0.005337824 -0.013180200 9 1 -0.003612375 0.005278526 0.013208065 10 1 -0.006651404 -0.001606760 0.012333316 11 1 0.002479529 -0.001080505 -0.013872370 12 1 0.004103712 0.005572063 -0.012224537 13 1 -0.006470679 -0.013300480 0.003465456 14 1 -0.002486044 -0.009286479 0.011009896 15 1 0.009554661 -0.001277758 -0.010962312 16 1 0.014777740 0.000850016 -0.003668209 17 1 0.002998408 0.011036463 0.010107034 18 1 0.000067678 -0.002752835 0.013798046 ------------------------------------------------------------------- Cartesian Forces: Max 0.026739172 RMS 0.012071385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018071010 RMS 0.006189266 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00540 0.00673 0.00932 0.02165 0.02217 Eigenvalues --- 0.03708 0.03799 0.04033 0.04301 0.04877 Eigenvalues --- 0.04976 0.05016 0.05454 0.05609 0.05793 Eigenvalues --- 0.06413 0.08233 0.08251 0.08265 0.08267 Eigenvalues --- 0.08365 0.08369 0.08780 0.09129 0.12119 Eigenvalues --- 0.12152 0.12258 0.18396 0.19842 0.21914 Eigenvalues --- 0.27500 0.28513 0.29262 0.30649 0.30767 Eigenvalues --- 0.30805 0.31349 0.31355 0.31360 0.31369 Eigenvalues --- 0.31396 0.31405 0.31409 0.31410 0.31467 Eigenvalues --- 0.31471 0.31474 0.31482 RFO step: Lambda=-1.37578235D-02 EMin= 5.40047493D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02595018 RMS(Int)= 0.00030642 Iteration 2 RMS(Cart)= 0.00023448 RMS(Int)= 0.00004125 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86651 0.01807 0.00000 0.05745 0.05746 2.92397 R2 2.86017 0.01263 0.00000 0.03695 0.03693 2.89710 R3 2.12051 -0.01388 0.00000 -0.04243 -0.04243 2.07808 R4 2.11830 -0.01468 0.00000 -0.04471 -0.04471 2.07359 R5 2.86665 0.01786 0.00000 0.05684 0.05685 2.92351 R6 2.11945 -0.01439 0.00000 -0.04389 -0.04389 2.07557 R7 2.11963 -0.01442 0.00000 -0.04400 -0.04400 2.07563 R8 2.86113 0.01230 0.00000 0.03604 0.03601 2.89715 R9 2.11822 -0.01464 0.00000 -0.04458 -0.04458 2.07365 R10 2.12031 -0.01383 0.00000 -0.04225 -0.04225 2.07806 R11 2.86705 0.01776 0.00000 0.05647 0.05648 2.92353 R12 2.12014 -0.01380 0.00000 -0.04215 -0.04215 2.07799 R13 2.11803 -0.01463 0.00000 -0.04451 -0.04451 2.07351 R14 2.86722 0.01793 0.00000 0.05696 0.05697 2.92419 R15 2.11939 -0.01437 0.00000 -0.04382 -0.04382 2.07557 R16 2.11936 -0.01434 0.00000 -0.04373 -0.04373 2.07563 R17 2.12040 -0.01386 0.00000 -0.04235 -0.04235 2.07805 R18 2.11817 -0.01466 0.00000 -0.04463 -0.04463 2.07354 A1 1.95065 -0.00042 0.00000 -0.00140 -0.00141 1.94924 A2 1.91050 0.00090 0.00000 0.00902 0.00904 1.91954 A3 1.91269 0.00104 0.00000 0.01267 0.01256 1.92525 A4 1.90250 -0.00021 0.00000 -0.00752 -0.00752 1.89497 A5 1.91372 0.00046 0.00000 0.01177 0.01168 1.92540 A6 1.87208 -0.00185 0.00000 -0.02568 -0.02564 1.84644 A7 1.96150 0.00067 0.00000 0.00694 0.00697 1.96848 A8 1.90193 0.00079 0.00000 0.00457 0.00449 1.90643 A9 1.91475 -0.00046 0.00000 0.00262 0.00256 1.91731 A10 1.91441 -0.00050 0.00000 0.00220 0.00214 1.91655 A11 1.90185 0.00080 0.00000 0.00481 0.00473 1.90658 A12 1.86702 -0.00140 0.00000 -0.02265 -0.02261 1.84441 A13 1.94901 -0.00043 0.00000 -0.00123 -0.00126 1.94775 A14 1.91293 0.00102 0.00000 0.01267 0.01254 1.92547 A15 1.91156 0.00088 0.00000 0.00825 0.00828 1.91984 A16 1.91424 0.00052 0.00000 0.01241 0.01233 1.92657 A17 1.90259 -0.00023 0.00000 -0.00797 -0.00797 1.89462 A18 1.87186 -0.00182 0.00000 -0.02522 -0.02518 1.84668 A19 1.94728 -0.00016 0.00000 0.00019 0.00017 1.94745 A20 1.90288 -0.00026 0.00000 -0.00793 -0.00794 1.89494 A21 1.91468 0.00040 0.00000 0.01182 0.01172 1.92640 A22 1.91153 0.00080 0.00000 0.00814 0.00817 1.91970 A23 1.91320 0.00094 0.00000 0.01225 0.01212 1.92532 A24 1.87271 -0.00179 0.00000 -0.02559 -0.02555 1.84716 A25 1.96218 0.00058 0.00000 0.00632 0.00637 1.96854 A26 1.91457 -0.00055 0.00000 0.00179 0.00173 1.91630 A27 1.90153 0.00089 0.00000 0.00535 0.00527 1.90680 A28 1.90170 0.00086 0.00000 0.00480 0.00473 1.90643 A29 1.91453 -0.00048 0.00000 0.00282 0.00276 1.91729 A30 1.86693 -0.00142 0.00000 -0.02259 -0.02255 1.84438 A31 1.95062 -0.00042 0.00000 -0.00132 -0.00134 1.94928 A32 1.90183 -0.00012 0.00000 -0.00699 -0.00700 1.89483 A33 1.91359 0.00043 0.00000 0.01180 0.01172 1.92531 A34 1.91133 0.00083 0.00000 0.00835 0.00837 1.91970 A35 1.91234 0.00107 0.00000 0.01286 0.01274 1.92508 A36 1.87244 -0.00186 0.00000 -0.02584 -0.02580 1.84664 D1 0.51972 0.00048 0.00000 -0.00001 -0.00005 0.51967 D2 2.64545 0.00084 0.00000 0.01054 0.01053 2.65598 D3 -1.59902 -0.00066 0.00000 -0.01262 -0.01266 -1.61168 D4 -1.58974 0.00041 0.00000 0.00425 0.00423 -1.58551 D5 0.53599 0.00076 0.00000 0.01480 0.01481 0.55079 D6 2.57471 -0.00074 0.00000 -0.00836 -0.00838 2.56633 D7 2.64484 0.00151 0.00000 0.02270 0.02270 2.66754 D8 -1.51262 0.00186 0.00000 0.03324 0.03328 -1.47934 D9 0.52610 0.00036 0.00000 0.01009 0.01009 0.53619 D10 -1.08351 0.00059 0.00000 0.00859 0.00858 -1.07493 D11 1.03118 0.00129 0.00000 0.01350 0.01350 1.04468 D12 3.07570 -0.00078 0.00000 -0.01494 -0.01498 3.06073 D13 1.03060 0.00132 0.00000 0.01394 0.01394 1.04454 D14 -3.13790 0.00201 0.00000 0.01885 0.01886 -3.11904 D15 -1.09338 -0.00005 0.00000 -0.00960 -0.00962 -1.10299 D16 3.07515 -0.00077 0.00000 -0.01465 -0.01468 3.06047 D17 -1.09335 -0.00007 0.00000 -0.00973 -0.00975 -1.10311 D18 0.95117 -0.00214 0.00000 -0.03818 -0.03823 0.91294 D19 0.52499 0.00039 0.00000 -0.00173 -0.00177 0.52321 D20 2.64984 0.00147 0.00000 0.02186 0.02186 2.67170 D21 -1.58425 0.00037 0.00000 0.00352 0.00350 -1.58075 D22 -1.59363 -0.00071 0.00000 -0.01373 -0.01377 -1.60740 D23 0.53123 0.00037 0.00000 0.00986 0.00986 0.54109 D24 2.58033 -0.00072 0.00000 -0.00848 -0.00850 2.57183 D25 2.65108 0.00080 0.00000 0.00952 0.00951 2.66059 D26 -1.50725 0.00188 0.00000 0.03311 0.03314 -1.47411 D27 0.54185 0.00079 0.00000 0.01477 0.01478 0.55663 D28 -1.09208 0.00061 0.00000 0.01042 0.01041 -1.08167 D29 1.02143 0.00134 0.00000 0.01542 0.01541 1.03684 D30 3.06752 -0.00075 0.00000 -0.01330 -0.01333 3.05418 D31 3.06701 -0.00075 0.00000 -0.01333 -0.01336 3.05365 D32 -1.10267 -0.00002 0.00000 -0.00833 -0.00835 -1.11102 D33 0.94341 -0.00210 0.00000 -0.03704 -0.03710 0.90632 D34 1.02237 0.00128 0.00000 0.01461 0.01462 1.03699 D35 3.13588 0.00200 0.00000 0.01961 0.01962 -3.12769 D36 -1.10122 -0.00008 0.00000 -0.00911 -0.00913 -1.11035 D37 0.52787 0.00045 0.00000 -0.00164 -0.00169 0.52618 D38 -1.59101 -0.00065 0.00000 -0.01325 -0.01330 -1.60430 D39 2.65391 0.00085 0.00000 0.00984 0.00983 2.66374 D40 -1.58059 0.00035 0.00000 0.00273 0.00270 -1.57789 D41 2.58372 -0.00076 0.00000 -0.00888 -0.00891 2.57481 D42 0.54545 0.00075 0.00000 0.01421 0.01422 0.55966 D43 2.65232 0.00150 0.00000 0.02181 0.02181 2.67414 D44 0.53345 0.00039 0.00000 0.01020 0.01020 0.54365 D45 -1.50483 0.00190 0.00000 0.03330 0.03334 -1.47149 D46 0.51595 0.00057 0.00000 0.00067 0.00063 0.51657 D47 -1.59322 0.00043 0.00000 0.00467 0.00465 -1.58857 D48 2.64064 0.00157 0.00000 0.02358 0.02359 2.66423 D49 2.64216 0.00086 0.00000 0.01046 0.01045 2.65261 D50 0.53299 0.00072 0.00000 0.01447 0.01447 0.54746 D51 -1.51633 0.00186 0.00000 0.03338 0.03341 -1.48292 D52 -1.60268 -0.00062 0.00000 -0.01237 -0.01241 -1.61509 D53 2.57134 -0.00076 0.00000 -0.00836 -0.00839 2.56295 D54 0.52202 0.00038 0.00000 0.01055 0.01055 0.53257 Item Value Threshold Converged? Maximum Force 0.018071 0.000450 NO RMS Force 0.006189 0.000300 NO Maximum Displacement 0.071134 0.001800 NO RMS Displacement 0.025939 0.001200 NO Predicted change in Energy=-7.286065D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.134734 -1.441008 -0.003965 2 6 0 -1.587451 -1.435713 -0.000107 3 6 0 -0.993203 -0.007350 0.004446 4 6 0 -1.918245 0.986439 0.716547 5 6 0 -3.285419 1.103653 0.002045 6 6 0 -3.703640 -0.204906 -0.710174 7 1 0 -0.000869 -0.008934 0.472845 8 1 0 -1.225972 -1.992058 0.875206 9 1 0 -1.210370 -1.981798 -0.875339 10 1 0 -3.343983 -0.198827 -1.749332 11 1 0 -3.513025 -1.459723 1.028426 12 1 0 -2.063437 0.648927 1.752975 13 1 0 -1.439434 1.971221 0.786663 14 1 0 -3.252898 1.920371 -0.731626 15 1 0 -4.052643 1.391971 0.733256 16 1 0 -4.797098 -0.271513 -0.772765 17 1 0 -3.511272 -2.356896 -0.476646 18 1 0 -0.836684 0.338152 -1.027727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547297 0.000000 3 C 2.577130 1.547053 0.000000 4 C 2.809179 2.547517 1.533104 0.000000 5 C 2.549126 3.054747 2.547271 1.547067 0.000000 6 C 1.533080 2.548988 2.810014 2.577300 1.547415 7 H 3.478404 2.185549 1.097327 2.174048 3.499681 8 H 2.172549 1.098344 2.179787 3.062003 3.819314 9 H 2.180579 1.098376 2.172471 3.441747 3.820424 10 H 2.152466 2.770394 2.939144 3.085149 2.183394 11 H 1.099674 2.183183 3.083411 2.936717 2.770589 12 H 2.932975 2.765065 2.152546 1.099626 2.183064 13 H 3.891329 3.499731 2.173874 1.097255 2.185396 14 H 3.441268 3.817347 3.060087 2.179618 1.098344 15 H 3.067869 3.822406 3.442301 2.172646 1.098376 16 H 2.173069 3.500599 3.891459 3.476822 2.185541 17 H 1.097296 2.185578 3.477425 3.890930 3.500794 18 H 3.081320 2.183175 1.099659 2.152334 2.764548 6 7 8 9 10 6 C 0.000000 7 H 3.892101 0.000000 8 H 3.441829 2.365493 0.000000 9 H 3.066108 2.678187 1.750644 0.000000 10 H 1.099654 4.018773 3.819666 2.914645 0.000000 11 H 2.152587 3.840403 2.353182 3.033002 3.055221 12 H 3.080000 2.515095 2.906309 3.815295 3.824217 13 H 3.478890 2.467582 3.970011 4.294308 3.842874 14 H 2.172656 3.968458 4.690144 4.406756 2.352663 15 H 2.180668 4.295022 4.411561 4.695574 3.032504 16 H 1.097271 4.962288 4.292904 3.974948 1.752288 17 H 2.173155 4.328670 2.680150 2.365122 2.510972 18 H 2.935164 1.752361 3.033575 2.354789 2.663758 11 12 13 14 15 11 H 0.000000 12 H 2.659452 0.000000 13 H 4.016168 1.752597 0.000000 14 H 3.819750 3.033913 2.365679 0.000000 15 H 2.917272 2.355606 2.677170 1.750622 0.000000 16 H 2.510971 3.833989 4.328461 2.681530 2.364211 17 H 1.752188 4.012781 4.961961 4.292643 3.976299 18 H 3.823992 3.055128 2.514405 2.903306 3.814968 16 17 18 16 H 0.000000 17 H 2.467764 0.000000 18 H 4.015168 3.836716 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670787 1.234570 0.369952 2 6 0 -1.527381 0.000351 -0.000285 3 6 0 -0.671259 -1.233713 -0.371112 4 6 0 0.669745 -1.234125 0.371933 5 6 0 1.527365 -0.001750 -0.001105 6 6 0 0.672295 1.234290 -0.369282 7 1 0 -1.224409 -2.158051 -0.161945 8 1 0 -2.190116 -0.245391 0.840400 9 1 0 -2.191606 0.245588 -0.839985 10 1 0 0.476421 1.247142 -1.451274 11 1 0 -0.475048 1.245226 1.452013 12 1 0 0.470897 -1.240306 1.453413 13 1 0 1.221592 -2.159365 0.163690 14 1 0 2.187302 -0.249041 -0.843537 15 1 0 2.194406 0.242284 0.836710 16 1 0 1.225368 2.157368 -0.154709 17 1 0 -1.222608 2.158840 0.157167 18 1 0 -0.472071 -1.242028 -1.452549 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3411993 4.1447332 2.4986278 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.7515273276 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 150 RedAO= T EigKep= 2.51D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\1styearlab\SJP115-Boat2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000087 0.000000 0.001547 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=65942971. 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) = -235.886712981 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0104 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 -0.001515596 -0.000671019 0.001780171 2 6 0.001531016 -0.002268572 -0.000054477 3 6 0.001153385 0.001219730 -0.001682427 4 6 0.000479919 -0.000126826 0.002237752 5 6 -0.001507724 0.002263797 0.000038607 6 6 -0.000142730 -0.000445688 -0.002345604 7 1 -0.000807839 -0.000483857 -0.000418752 8 1 -0.000614348 0.000767925 -0.000490283 9 1 -0.000520751 0.000865977 0.000495717 10 1 0.000078434 0.000518635 0.000933959 11 1 0.000886587 0.000141479 -0.000589984 12 1 -0.000470039 0.000166869 -0.000879812 13 1 -0.000806474 -0.000567411 -0.000135964 14 1 0.000253592 -0.001001500 0.000362039 15 1 0.000846236 -0.000663704 -0.000365778 16 1 0.000841030 0.000520601 0.000103466 17 1 0.000735780 0.000529447 0.000447192 18 1 -0.000420479 -0.000765883 0.000564178 ------------------------------------------------------------------- Cartesian Forces: Max 0.002345604 RMS 0.000970543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001008768 RMS 0.000404772 Search for a local minimum. Step number 2 out of a maximum of 108 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= -7.08D-03 DEPred=-7.29D-03 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 5.0454D-01 7.2795D-01 Trust test= 9.72D-01 RLast= 2.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00540 0.00673 0.00928 0.02135 0.02180 Eigenvalues --- 0.03623 0.03739 0.03945 0.04429 0.04832 Eigenvalues --- 0.04945 0.04977 0.05413 0.05597 0.05833 Eigenvalues --- 0.06457 0.08292 0.08296 0.08311 0.08369 Eigenvalues --- 0.08478 0.08479 0.08865 0.09167 0.12158 Eigenvalues --- 0.12204 0.12314 0.18423 0.19808 0.21853 Eigenvalues --- 0.27584 0.28541 0.29179 0.30310 0.30649 Eigenvalues --- 0.30801 0.31213 0.31351 0.31357 0.31365 Eigenvalues --- 0.31387 0.31399 0.31407 0.31410 0.31453 Eigenvalues --- 0.31469 0.31473 0.31480 RFO step: Lambda=-2.15354359D-04 EMin= 5.40046476D-03 Quartic linear search produced a step of 0.02609. Iteration 1 RMS(Cart)= 0.01264882 RMS(Int)= 0.00008193 Iteration 2 RMS(Cart)= 0.00009615 RMS(Int)= 0.00003263 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92397 -0.00017 0.00150 -0.00134 0.00017 2.92414 R2 2.89710 0.00095 0.00096 0.00288 0.00381 2.90091 R3 2.07808 -0.00086 -0.00111 -0.00234 -0.00345 2.07463 R4 2.07359 -0.00089 -0.00117 -0.00239 -0.00356 2.07003 R5 2.92351 -0.00013 0.00148 -0.00115 0.00035 2.92386 R6 2.07557 -0.00098 -0.00114 -0.00272 -0.00386 2.07171 R7 2.07563 -0.00100 -0.00115 -0.00279 -0.00394 2.07169 R8 2.89715 0.00088 0.00094 0.00280 0.00370 2.90085 R9 2.07365 -0.00091 -0.00116 -0.00246 -0.00363 2.07002 R10 2.07806 -0.00083 -0.00110 -0.00224 -0.00334 2.07471 R11 2.92353 -0.00017 0.00147 -0.00128 0.00021 2.92375 R12 2.07799 -0.00082 -0.00110 -0.00220 -0.00330 2.07469 R13 2.07351 -0.00087 -0.00116 -0.00234 -0.00350 2.07001 R14 2.92419 -0.00016 0.00149 -0.00134 0.00017 2.92436 R15 2.07557 -0.00098 -0.00114 -0.00271 -0.00385 2.07172 R16 2.07563 -0.00101 -0.00114 -0.00281 -0.00395 2.07168 R17 2.07805 -0.00085 -0.00110 -0.00232 -0.00343 2.07462 R18 2.07354 -0.00088 -0.00116 -0.00235 -0.00352 2.07002 A1 1.94924 -0.00016 -0.00004 -0.00576 -0.00589 1.94335 A2 1.91954 -0.00004 0.00024 -0.00160 -0.00131 1.91823 A3 1.92525 -0.00050 0.00033 -0.00430 -0.00395 1.92130 A4 1.89497 0.00030 -0.00020 0.00494 0.00473 1.89970 A5 1.92540 0.00031 0.00030 0.00343 0.00377 1.92917 A6 1.84644 0.00011 -0.00067 0.00395 0.00325 1.84968 A7 1.96848 -0.00015 0.00018 -0.00793 -0.00781 1.96066 A8 1.90643 -0.00003 0.00012 0.00035 0.00045 1.90687 A9 1.91731 -0.00003 0.00007 0.00048 0.00058 1.91789 A10 1.91655 -0.00001 0.00006 0.00067 0.00077 1.91732 A11 1.90658 0.00000 0.00012 0.00065 0.00075 1.90732 A12 1.84441 0.00024 -0.00059 0.00674 0.00614 1.85055 A13 1.94775 -0.00016 -0.00003 -0.00537 -0.00549 1.94226 A14 1.92547 -0.00049 0.00033 -0.00441 -0.00406 1.92141 A15 1.91984 -0.00005 0.00022 -0.00169 -0.00143 1.91841 A16 1.92657 0.00030 0.00032 0.00317 0.00351 1.93008 A17 1.89462 0.00031 -0.00021 0.00507 0.00485 1.89947 A18 1.84668 0.00012 -0.00066 0.00388 0.00319 1.84987 A19 1.94745 -0.00015 0.00000 -0.00528 -0.00536 1.94209 A20 1.89494 0.00030 -0.00021 0.00492 0.00470 1.89963 A21 1.92640 0.00031 0.00031 0.00335 0.00368 1.93009 A22 1.91970 -0.00004 0.00021 -0.00157 -0.00131 1.91839 A23 1.92532 -0.00049 0.00032 -0.00433 -0.00400 1.92132 A24 1.84716 0.00010 -0.00067 0.00352 0.00283 1.84999 A25 1.96854 -0.00014 0.00017 -0.00794 -0.00785 1.96070 A26 1.91630 -0.00002 0.00005 0.00071 0.00079 1.91710 A27 1.90680 -0.00002 0.00014 0.00042 0.00054 1.90733 A28 1.90643 -0.00003 0.00012 0.00036 0.00047 1.90690 A29 1.91729 -0.00002 0.00007 0.00063 0.00074 1.91803 A30 1.84438 0.00025 -0.00059 0.00678 0.00618 1.85056 A31 1.94928 -0.00017 -0.00003 -0.00576 -0.00590 1.94339 A32 1.89483 0.00031 -0.00018 0.00500 0.00481 1.89964 A33 1.92531 0.00031 0.00031 0.00346 0.00380 1.92910 A34 1.91970 -0.00005 0.00022 -0.00172 -0.00145 1.91825 A35 1.92508 -0.00048 0.00033 -0.00410 -0.00375 1.92133 A36 1.84664 0.00010 -0.00067 0.00379 0.00308 1.84972 D1 0.51967 0.00016 0.00000 0.01012 0.01006 0.52973 D2 2.65598 0.00003 0.00027 0.00584 0.00607 2.66205 D3 -1.61168 0.00029 -0.00033 0.01441 0.01404 -1.59763 D4 -1.58551 -0.00008 0.00011 0.00876 0.00885 -1.57666 D5 0.55079 -0.00021 0.00039 0.00448 0.00486 0.55566 D6 2.56633 0.00005 -0.00022 0.01305 0.01283 2.57916 D7 2.66754 0.00010 0.00059 0.00742 0.00799 2.67553 D8 -1.47934 -0.00004 0.00087 0.00315 0.00400 -1.47534 D9 0.53619 0.00023 0.00026 0.01171 0.01197 0.54816 D10 -1.07493 -0.00062 0.00022 -0.02457 -0.02435 -1.09928 D11 1.04468 -0.00058 0.00035 -0.02704 -0.02671 1.01797 D12 3.06073 -0.00011 -0.00039 -0.01775 -0.01813 3.04260 D13 1.04454 -0.00058 0.00036 -0.02692 -0.02658 1.01795 D14 -3.11904 -0.00054 0.00049 -0.02939 -0.02894 3.13520 D15 -1.10299 -0.00007 -0.00025 -0.02010 -0.02036 -1.12335 D16 3.06047 -0.00010 -0.00038 -0.01748 -0.01785 3.04262 D17 -1.10311 -0.00006 -0.00025 -0.01995 -0.02021 -1.12332 D18 0.91294 0.00041 -0.00100 -0.01065 -0.01163 0.90131 D19 0.52321 0.00015 -0.00005 0.00863 0.00853 0.53174 D20 2.67170 0.00008 0.00057 0.00578 0.00633 2.67803 D21 -1.58075 -0.00010 0.00009 0.00691 0.00698 -1.57376 D22 -1.60740 0.00030 -0.00036 0.01315 0.01276 -1.59464 D23 0.54109 0.00023 0.00026 0.01031 0.01056 0.55165 D24 2.57183 0.00005 -0.00022 0.01143 0.01121 2.58304 D25 2.66059 0.00001 0.00025 0.00431 0.00452 2.66511 D26 -1.47411 -0.00006 0.00086 0.00147 0.00232 -1.47178 D27 0.55663 -0.00024 0.00039 0.00259 0.00297 0.55960 D28 -1.08167 -0.00061 0.00027 -0.02273 -0.02246 -1.10413 D29 1.03684 -0.00056 0.00040 -0.02475 -0.02437 1.01247 D30 3.05418 -0.00010 -0.00035 -0.01586 -0.01620 3.03798 D31 3.05365 -0.00009 -0.00035 -0.01557 -0.01591 3.03775 D32 -1.11102 -0.00003 -0.00022 -0.01759 -0.01782 -1.12884 D33 0.90632 0.00042 -0.00097 -0.00870 -0.00965 0.89667 D34 1.03699 -0.00057 0.00038 -0.02487 -0.02451 1.01248 D35 -3.12769 -0.00051 0.00051 -0.02689 -0.02642 3.12908 D36 -1.11035 -0.00006 -0.00024 -0.01800 -0.01825 -1.12860 D37 0.52618 0.00015 -0.00004 0.00830 0.00820 0.53438 D38 -1.60430 0.00029 -0.00035 0.01279 0.01240 -1.59190 D39 2.66374 0.00002 0.00026 0.00401 0.00422 2.66796 D40 -1.57789 -0.00010 0.00007 0.00663 0.00668 -1.57121 D41 2.57481 0.00004 -0.00023 0.01111 0.01088 2.58569 D42 0.55966 -0.00023 0.00037 0.00233 0.00270 0.56236 D43 2.67414 0.00009 0.00057 0.00582 0.00637 2.68050 D44 0.54365 0.00023 0.00027 0.01030 0.01057 0.55422 D45 -1.47149 -0.00004 0.00087 0.00152 0.00238 -1.46911 D46 0.51657 0.00017 0.00002 0.01050 0.01045 0.52703 D47 -1.58857 -0.00008 0.00012 0.00915 0.00925 -1.57933 D48 2.66423 0.00010 0.00062 0.00797 0.00856 2.67279 D49 2.65261 0.00003 0.00027 0.00627 0.00650 2.65911 D50 0.54746 -0.00021 0.00038 0.00492 0.00529 0.55276 D51 -1.48292 -0.00003 0.00087 0.00375 0.00461 -1.47831 D52 -1.61509 0.00030 -0.00032 0.01498 0.01462 -1.60048 D53 2.56295 0.00005 -0.00022 0.01363 0.01341 2.57636 D54 0.53257 0.00024 0.00028 0.01246 0.01273 0.54529 Item Value Threshold Converged? Maximum Force 0.001009 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.045542 0.001800 NO RMS Displacement 0.012685 0.001200 NO Predicted change in Energy=-1.131293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.134014 -1.436289 0.005762 2 6 0 -1.586638 -1.437174 -0.000348 3 6 0 -0.997785 -0.006375 -0.004975 4 6 0 -1.922947 0.979269 0.722348 5 6 0 -3.286598 1.104881 0.002316 6 6 0 -3.694926 -0.203305 -0.716489 7 1 0 -0.001835 -0.007925 0.451095 8 1 0 -1.221949 -1.987067 0.875148 9 1 0 -1.217485 -1.983404 -0.876258 10 1 0 -3.319883 -0.195658 -1.748254 11 1 0 -3.503740 -1.440468 1.039472 12 1 0 -2.074487 0.629478 1.751920 13 1 0 -1.448934 1.963374 0.804564 14 1 0 -3.248007 1.921747 -0.727841 15 1 0 -4.056077 1.386100 0.730782 16 1 0 -4.785891 -0.265927 -0.792614 17 1 0 -3.512490 -2.355899 -0.453588 18 1 0 -0.856693 0.336650 -1.038313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547388 0.000000 3 C 2.570650 1.547241 0.000000 4 C 2.795550 2.544521 1.535062 0.000000 5 C 2.545749 3.058090 2.544328 1.547181 0.000000 6 C 1.535095 2.545617 2.796356 2.570728 1.547503 7 H 3.471180 2.181319 1.095408 2.176879 3.497057 8 H 2.171447 1.096300 2.178992 3.051867 3.818999 9 H 2.179536 1.096293 2.171645 3.439570 3.819767 10 H 2.156452 2.756932 2.909809 3.071768 2.181056 11 H 1.097848 2.180944 3.070391 2.907680 2.757108 12 H 2.905006 2.753087 2.156449 1.097878 2.180902 13 H 3.877536 3.497223 2.176878 1.095404 2.181197 14 H 3.439124 3.817295 3.050195 2.178784 1.096307 15 H 3.056425 3.821460 3.439982 2.171596 1.096287 16 H 2.176201 3.497817 3.877821 3.470169 2.181493 17 H 1.095413 2.181373 3.470628 3.877218 3.497982 18 H 3.069136 2.180973 1.097890 2.156336 2.752730 6 7 8 9 10 6 C 0.000000 7 H 3.878189 0.000000 8 H 3.439583 2.363367 0.000000 9 H 3.054830 2.672486 1.751415 0.000000 10 H 1.097842 3.985200 3.806930 2.894216 0.000000 11 H 2.156507 3.829061 2.352094 3.031792 3.058558 12 H 3.067962 2.528699 2.888228 3.803803 3.805664 13 H 3.471683 2.470841 3.957586 4.296019 3.831286 14 H 2.171569 3.956155 4.685436 4.404003 2.351555 15 H 2.179733 4.296326 4.408104 4.689748 3.031430 16 H 1.095409 4.949805 4.294815 3.961091 1.751390 17 H 2.176249 4.319275 2.673604 2.363144 2.525847 18 H 2.907007 1.751528 3.032228 2.353525 2.618143 11 12 13 14 15 11 H 0.000000 12 H 2.614388 0.000000 13 H 3.982907 1.751592 0.000000 14 H 3.807005 3.032544 2.363613 0.000000 15 H 2.896524 2.354124 2.671308 1.751421 0.000000 16 H 2.525866 3.824672 4.319264 2.674921 2.362744 17 H 1.751377 3.980528 4.949478 4.294581 3.962421 18 H 3.805549 3.058459 2.528473 2.885708 3.803565 16 17 18 16 H 0.000000 17 H 2.470723 0.000000 18 H 3.982721 3.826877 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667592 1.228440 0.378363 2 6 0 -1.529050 0.000078 -0.000353 3 6 0 -0.667580 -1.228079 -0.379105 4 6 0 0.666790 -1.228086 0.379758 5 6 0 1.529039 -0.001129 -0.000862 6 6 0 0.668383 1.228505 -0.377737 7 1 0 -1.222441 -2.151885 -0.182562 8 1 0 -2.188077 -0.251886 0.838737 9 1 0 -2.189119 0.251690 -0.838721 10 1 0 0.465178 1.226069 -1.456606 11 1 0 -0.464461 1.224237 1.457247 12 1 0 0.461343 -1.220740 1.458217 13 1 0 1.221009 -2.152511 0.184330 14 1 0 2.185736 -0.254165 -0.841463 15 1 0 2.191422 0.249477 0.835972 16 1 0 1.223116 2.151578 -0.177415 17 1 0 -1.221701 2.152193 0.179435 18 1 0 -0.461947 -1.222423 -1.457551 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3645824 4.1385575 2.5133984 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.0548423494 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 150 RedAO= T EigKep= 2.49D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\1styearlab\SJP115-Boat2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000033 -0.000145 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=65942971. 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) = -235.886836363 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0102 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 -0.000317321 -0.000000391 -0.000336832 2 6 0.000003647 -0.000021135 0.000003000 3 6 0.000102303 0.000315090 0.000338236 4 6 0.000432701 0.000041545 -0.000160421 5 6 -0.000012032 0.000011772 -0.000007779 6 6 -0.000234856 -0.000363610 0.000147067 7 1 0.000340626 0.000021209 0.000030922 8 1 0.000015294 -0.000016340 0.000285231 9 1 -0.000008279 -0.000000681 -0.000301834 10 1 0.000309232 -0.000034922 0.000024079 11 1 0.000063606 0.000283334 0.000108205 12 1 -0.000071461 -0.000262830 -0.000018217 13 1 0.000125585 0.000288533 0.000145465 14 1 0.000115268 0.000106353 -0.000233575 15 1 -0.000142433 -0.000101817 0.000249698 16 1 -0.000312569 0.000010509 -0.000168427 17 1 -0.000151639 -0.000318522 -0.000006858 18 1 -0.000257671 0.000041906 -0.000097958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432701 RMS 0.000194460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325457 RMS 0.000131164 Search for a local minimum. Step number 3 out of a maximum of 108 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= -1.23D-04 DEPred=-1.13D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 8.4853D-01 3.2568D-01 Trust test= 1.09D+00 RLast= 1.09D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00540 0.00666 0.00711 0.02150 0.02202 Eigenvalues --- 0.03676 0.03775 0.03997 0.04693 0.04837 Eigenvalues --- 0.04957 0.04989 0.05434 0.05621 0.05780 Eigenvalues --- 0.06532 0.08237 0.08239 0.08250 0.08393 Eigenvalues --- 0.08394 0.08493 0.08789 0.09121 0.12114 Eigenvalues --- 0.12153 0.12211 0.18339 0.19931 0.21852 Eigenvalues --- 0.27526 0.28541 0.29760 0.30646 0.30662 Eigenvalues --- 0.30806 0.31329 0.31352 0.31358 0.31366 Eigenvalues --- 0.31399 0.31407 0.31410 0.31446 0.31469 Eigenvalues --- 0.31473 0.31480 0.34760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.25007374D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10272 -0.10272 Iteration 1 RMS(Cart)= 0.00557248 RMS(Int)= 0.00001993 Iteration 2 RMS(Cart)= 0.00002150 RMS(Int)= 0.00000558 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92414 0.00031 0.00002 0.00137 0.00139 2.92553 R2 2.90091 -0.00018 0.00039 -0.00089 -0.00051 2.90040 R3 2.07463 0.00008 -0.00035 0.00016 -0.00019 2.07444 R4 2.07003 0.00032 -0.00037 0.00101 0.00064 2.07067 R5 2.92386 0.00033 0.00004 0.00148 0.00152 2.92538 R6 2.07171 0.00024 -0.00040 0.00072 0.00032 2.07203 R7 2.07169 0.00024 -0.00040 0.00071 0.00031 2.07200 R8 2.90085 -0.00020 0.00038 -0.00088 -0.00050 2.90034 R9 2.07002 0.00032 -0.00037 0.00100 0.00063 2.07065 R10 2.07471 0.00007 -0.00034 0.00014 -0.00020 2.07451 R11 2.92375 0.00032 0.00002 0.00146 0.00148 2.92523 R12 2.07469 0.00008 -0.00034 0.00016 -0.00018 2.07450 R13 2.07001 0.00032 -0.00036 0.00101 0.00065 2.07067 R14 2.92436 0.00030 0.00002 0.00133 0.00135 2.92570 R15 2.07172 0.00024 -0.00040 0.00071 0.00032 2.07204 R16 2.07168 0.00024 -0.00041 0.00072 0.00031 2.07199 R17 2.07462 0.00008 -0.00035 0.00018 -0.00018 2.07444 R18 2.07002 0.00032 -0.00036 0.00100 0.00064 2.07067 A1 1.94335 -0.00012 -0.00061 -0.00217 -0.00280 1.94054 A2 1.91823 -0.00001 -0.00013 -0.00083 -0.00097 1.91727 A3 1.92130 0.00008 -0.00041 0.00159 0.00120 1.92250 A4 1.89970 -0.00002 0.00049 -0.00192 -0.00144 1.89826 A5 1.92917 0.00005 0.00039 0.00231 0.00270 1.93187 A6 1.84968 0.00002 0.00033 0.00114 0.00147 1.85115 A7 1.96066 0.00020 -0.00080 0.00008 -0.00074 1.95992 A8 1.90687 0.00002 0.00005 -0.00009 -0.00004 1.90683 A9 1.91789 -0.00018 0.00006 -0.00083 -0.00077 1.91712 A10 1.91732 -0.00018 0.00008 -0.00064 -0.00055 1.91676 A11 1.90732 0.00002 0.00008 -0.00023 -0.00015 1.90717 A12 1.85055 0.00012 0.00063 0.00180 0.00243 1.85298 A13 1.94226 -0.00012 -0.00056 -0.00184 -0.00242 1.93983 A14 1.92141 0.00008 -0.00042 0.00154 0.00113 1.92254 A15 1.91841 -0.00001 -0.00015 -0.00090 -0.00105 1.91736 A16 1.93008 0.00004 0.00036 0.00205 0.00242 1.93250 A17 1.89947 -0.00001 0.00050 -0.00183 -0.00133 1.89813 A18 1.84987 0.00002 0.00033 0.00106 0.00138 1.85125 A19 1.94209 -0.00011 -0.00055 -0.00176 -0.00233 1.93976 A20 1.89963 -0.00001 0.00048 -0.00190 -0.00142 1.89822 A21 1.93009 0.00004 0.00038 0.00207 0.00246 1.93254 A22 1.91839 -0.00001 -0.00013 -0.00087 -0.00101 1.91738 A23 1.92132 0.00008 -0.00041 0.00158 0.00117 1.92249 A24 1.84999 0.00002 0.00029 0.00096 0.00125 1.85124 A25 1.96070 0.00020 -0.00081 0.00005 -0.00077 1.95993 A26 1.91710 -0.00018 0.00008 -0.00060 -0.00052 1.91658 A27 1.90733 0.00002 0.00006 -0.00021 -0.00016 1.90718 A28 1.90690 0.00002 0.00005 -0.00013 -0.00008 1.90681 A29 1.91803 -0.00018 0.00008 -0.00081 -0.00072 1.91730 A30 1.85056 0.00012 0.00064 0.00180 0.00243 1.85299 A31 1.94339 -0.00012 -0.00061 -0.00216 -0.00279 1.94060 A32 1.89964 -0.00001 0.00049 -0.00191 -0.00142 1.89821 A33 1.92910 0.00005 0.00039 0.00233 0.00273 1.93183 A34 1.91825 -0.00001 -0.00015 -0.00086 -0.00101 1.91724 A35 1.92133 0.00008 -0.00039 0.00160 0.00123 1.92256 A36 1.84972 0.00002 0.00032 0.00111 0.00142 1.85114 D1 0.52973 0.00007 0.00103 0.00264 0.00367 0.53340 D2 2.66205 -0.00001 0.00062 0.00182 0.00244 2.66449 D3 -1.59763 0.00004 0.00144 0.00347 0.00491 -1.59273 D4 -1.57666 0.00018 0.00091 0.00703 0.00793 -1.56873 D5 0.55566 0.00009 0.00050 0.00621 0.00671 0.56237 D6 2.57916 0.00015 0.00132 0.00786 0.00917 2.58833 D7 2.67553 0.00011 0.00082 0.00520 0.00602 2.68155 D8 -1.47534 0.00002 0.00041 0.00439 0.00479 -1.47054 D9 0.54816 0.00008 0.00123 0.00603 0.00726 0.55542 D10 -1.09928 0.00008 -0.00250 -0.00444 -0.00694 -1.10622 D11 1.01797 -0.00002 -0.00274 -0.00816 -0.01091 1.00706 D12 3.04260 0.00003 -0.00186 -0.00663 -0.00849 3.03411 D13 1.01795 -0.00002 -0.00273 -0.00814 -0.01087 1.00708 D14 3.13520 -0.00012 -0.00297 -0.01186 -0.01484 3.12037 D15 -1.12335 -0.00007 -0.00209 -0.01033 -0.01242 -1.13577 D16 3.04262 0.00003 -0.00183 -0.00659 -0.00842 3.03420 D17 -1.12332 -0.00007 -0.00208 -0.01031 -0.01239 -1.13571 D18 0.90131 -0.00002 -0.00119 -0.00878 -0.00997 0.89134 D19 0.53174 0.00007 0.00088 0.00165 0.00252 0.53426 D20 2.67803 0.00010 0.00065 0.00408 0.00473 2.68277 D21 -1.57376 0.00016 0.00072 0.00575 0.00646 -1.56730 D22 -1.59464 0.00003 0.00131 0.00216 0.00347 -1.59117 D23 0.55165 0.00007 0.00108 0.00459 0.00568 0.55733 D24 2.58304 0.00013 0.00115 0.00626 0.00741 2.59045 D25 2.66511 -0.00002 0.00046 0.00048 0.00094 2.66605 D26 -1.47178 0.00001 0.00024 0.00292 0.00315 -1.46863 D27 0.55960 0.00008 0.00031 0.00458 0.00488 0.56449 D28 -1.10413 0.00009 -0.00231 -0.00295 -0.00526 -1.10938 D29 1.01247 -0.00001 -0.00250 -0.00642 -0.00892 1.00355 D30 3.03798 0.00003 -0.00166 -0.00520 -0.00686 3.03112 D31 3.03775 0.00004 -0.00163 -0.00509 -0.00672 3.03103 D32 -1.12884 -0.00006 -0.00183 -0.00855 -0.01038 -1.13922 D33 0.89667 -0.00002 -0.00099 -0.00733 -0.00832 0.88835 D34 1.01248 -0.00001 -0.00252 -0.00645 -0.00897 1.00351 D35 3.12908 -0.00011 -0.00271 -0.00992 -0.01264 3.11644 D36 -1.12860 -0.00007 -0.00187 -0.00870 -0.01058 -1.13917 D37 0.53438 0.00007 0.00084 0.00122 0.00206 0.53644 D38 -1.59190 0.00003 0.00127 0.00178 0.00305 -1.58885 D39 2.66796 -0.00002 0.00043 0.00008 0.00051 2.66846 D40 -1.57121 0.00016 0.00069 0.00533 0.00602 -1.56520 D41 2.58569 0.00013 0.00112 0.00589 0.00701 2.59270 D42 0.56236 0.00008 0.00028 0.00419 0.00446 0.56683 D43 2.68050 0.00010 0.00065 0.00375 0.00440 2.68491 D44 0.55422 0.00007 0.00109 0.00431 0.00540 0.55962 D45 -1.46911 0.00001 0.00024 0.00261 0.00285 -1.46626 D46 0.52703 0.00008 0.00107 0.00312 0.00419 0.53121 D47 -1.57933 0.00018 0.00095 0.00751 0.00845 -1.57087 D48 2.67279 0.00011 0.00088 0.00573 0.00660 2.67940 D49 2.65911 -0.00001 0.00067 0.00229 0.00296 2.66206 D50 0.55276 0.00009 0.00054 0.00668 0.00722 0.55998 D51 -1.47831 0.00003 0.00047 0.00490 0.00537 -1.47294 D52 -1.60048 0.00004 0.00150 0.00393 0.00543 -1.59505 D53 2.57636 0.00015 0.00138 0.00832 0.00969 2.58605 D54 0.54529 0.00008 0.00131 0.00654 0.00784 0.55313 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.021515 0.001800 NO RMS Displacement 0.005579 0.001200 NO Predicted change in Energy=-1.434414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.135267 -1.435048 0.008497 2 6 0 -1.587168 -1.436674 -0.000474 3 6 0 -0.998396 -0.004983 -0.007446 4 6 0 -1.922984 0.977432 0.724399 5 6 0 -3.286456 1.104140 0.002540 6 6 0 -3.692857 -0.203981 -0.719007 7 1 0 0.000767 -0.005486 0.442359 8 1 0 -1.221106 -1.984988 0.875655 9 1 0 -1.220633 -1.982996 -0.877628 10 1 0 -3.308497 -0.197389 -1.747246 11 1 0 -3.502044 -1.429953 1.043146 12 1 0 -2.076326 0.619945 1.750952 13 1 0 -1.450139 1.961881 0.813532 14 1 0 -3.246239 1.921856 -0.726830 15 1 0 -4.057171 1.382450 0.731064 16 1 0 -4.783622 -0.265359 -0.803460 17 1 0 -3.516343 -2.357515 -0.443729 18 1 0 -0.865900 0.338676 -1.041596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548125 0.000000 3 C 2.571295 1.548043 0.000000 4 C 2.793243 2.542856 1.534796 0.000000 5 C 2.543692 3.056684 2.542729 1.547964 0.000000 6 C 1.534828 2.543570 2.793929 2.571305 1.548215 7 H 3.473700 2.183103 1.095742 2.178644 3.497219 8 H 2.172190 1.096472 2.179423 3.048186 3.817160 9 H 2.179745 1.096456 2.172358 3.438593 3.817424 10 H 2.155098 2.747729 2.898361 3.067390 2.180874 11 H 1.097747 2.180811 3.066355 2.896641 2.747902 12 H 2.894909 2.745259 2.155094 1.097780 2.180781 13 H 3.876450 3.497364 2.178677 1.095750 2.182999 14 H 3.438288 3.815734 3.046805 2.179222 1.096475 15 H 3.051280 3.818838 3.438965 2.172290 1.096452 16 H 2.178192 3.497725 3.876773 3.473058 2.183270 17 H 1.095752 2.183149 3.473443 3.876233 3.497864 18 H 3.065750 2.180833 1.097782 2.155035 2.745040 6 7 8 9 10 6 C 0.000000 7 H 3.876987 0.000000 8 H 3.438675 2.366252 0.000000 9 H 3.049910 2.672963 1.753284 0.000000 10 H 1.097749 3.972711 3.798990 2.881633 0.000000 11 H 2.155133 3.828804 2.353465 3.033161 3.056626 12 H 3.064755 2.533356 2.878059 3.796965 3.797851 13 H 3.474107 2.472535 3.953997 4.298226 3.830604 14 H 2.172260 3.952809 4.683220 4.401555 2.352939 15 H 2.179953 4.298439 4.404976 4.686157 3.032891 16 H 1.095750 4.950755 4.297449 3.956093 1.752525 17 H 2.178220 4.322876 2.673512 2.366182 2.531502 18 H 2.896589 1.752622 3.033387 2.354333 2.598382 11 12 13 14 15 11 H 0.000000 12 H 2.595331 0.000000 13 H 3.970840 1.752615 0.000000 14 H 3.799062 3.033656 2.366493 0.000000 15 H 2.883604 2.354854 2.671920 1.753289 0.000000 16 H 2.531536 3.825995 4.322889 2.674571 2.365961 17 H 1.752533 3.969325 4.950463 4.297222 3.957268 18 H 3.797822 3.056562 2.533304 2.876030 3.796841 16 17 18 16 H 0.000000 17 H 2.472350 0.000000 18 H 3.971160 3.827759 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665895 1.227928 0.381108 2 6 0 -1.528342 0.000174 -0.000333 3 6 0 -0.666056 -1.227678 -0.381491 4 6 0 0.665361 -1.227670 0.382006 5 6 0 1.528342 -0.000873 -0.000650 6 6 0 0.666589 1.227948 -0.380588 7 1 0 -1.221787 -2.152798 -0.191841 8 1 0 -2.186758 -0.253925 0.838818 9 1 0 -2.187094 0.254240 -0.839209 10 1 0 0.457265 1.217616 -1.458144 11 1 0 -0.456631 1.216195 1.458661 12 1 0 0.454582 -1.213914 1.459273 13 1 0 1.220552 -2.153336 0.193399 14 1 0 2.184802 -0.255865 -0.841064 15 1 0 2.189035 0.252286 0.836967 16 1 0 1.222206 2.152648 -0.188529 17 1 0 -1.220978 2.153171 0.190110 18 1 0 -0.455180 -1.215290 -1.458757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3639735 4.1416898 2.5174972 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.1013855813 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 150 RedAO= T EigKep= 2.49D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\1styearlab\SJP115-Boat2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000034 -0.000020 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=65942971. 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) = -235.886852646 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0103 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 0.000016387 0.000076255 -0.000243791 2 6 -0.000108575 0.000144127 0.000011303 3 6 -0.000086846 0.000020467 0.000232319 4 6 0.000105978 -0.000008840 -0.000224279 5 6 0.000098328 -0.000153852 -0.000019750 6 6 -0.000042051 -0.000087013 0.000236883 7 1 0.000076151 -0.000014049 -0.000029842 8 1 0.000036700 -0.000070972 0.000080373 9 1 0.000043576 -0.000048919 -0.000097432 10 1 0.000069315 0.000004432 -0.000129001 11 1 -0.000037410 0.000013294 0.000140951 12 1 -0.000025442 -0.000041198 0.000128620 13 1 -0.000003919 0.000057942 0.000052051 14 1 -0.000019515 0.000088707 -0.000070253 15 1 -0.000076786 0.000022422 0.000086646 16 1 -0.000050652 0.000043436 -0.000073096 17 1 -0.000012891 -0.000082822 0.000049031 18 1 0.000017653 0.000036583 -0.000130735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243791 RMS 0.000095003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145390 RMS 0.000041058 Search for a local minimum. Step number 4 out of a maximum of 108 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= -1.63D-05 DEPred=-1.43D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.50D-02 DXNew= 8.4853D-01 1.6496D-01 Trust test= 1.14D+00 RLast= 5.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00538 0.00601 0.00717 0.02155 0.02207 Eigenvalues --- 0.03685 0.03789 0.04005 0.04808 0.04860 Eigenvalues --- 0.04966 0.04996 0.05441 0.05639 0.05716 Eigenvalues --- 0.06604 0.08210 0.08213 0.08222 0.08380 Eigenvalues --- 0.08382 0.08473 0.08774 0.09101 0.12096 Eigenvalues --- 0.12137 0.12176 0.18321 0.19809 0.21852 Eigenvalues --- 0.27512 0.28538 0.29849 0.30649 0.30781 Eigenvalues --- 0.30888 0.31351 0.31358 0.31366 0.31397 Eigenvalues --- 0.31406 0.31410 0.31411 0.31469 0.31473 Eigenvalues --- 0.31479 0.31728 0.33149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.09502298D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16737 -0.18911 0.02174 Iteration 1 RMS(Cart)= 0.00096685 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92553 0.00001 0.00023 -0.00014 0.00009 2.92562 R2 2.90040 -0.00004 -0.00017 -0.00005 -0.00021 2.90019 R3 2.07444 0.00015 0.00004 0.00043 0.00047 2.07491 R4 2.07067 0.00005 0.00018 -0.00004 0.00014 2.07082 R5 2.92538 0.00002 0.00025 -0.00008 0.00017 2.92555 R6 2.07203 0.00011 0.00014 0.00021 0.00035 2.07238 R7 2.07200 0.00012 0.00014 0.00023 0.00037 2.07237 R8 2.90034 -0.00006 -0.00016 -0.00003 -0.00019 2.90015 R9 2.07065 0.00006 0.00018 -0.00003 0.00016 2.07081 R10 2.07451 0.00014 0.00004 0.00040 0.00044 2.07495 R11 2.92523 0.00003 0.00024 -0.00006 0.00018 2.92541 R12 2.07450 0.00014 0.00004 0.00040 0.00044 2.07495 R13 2.07067 0.00005 0.00019 -0.00004 0.00015 2.07082 R14 2.92570 0.00000 0.00022 -0.00017 0.00005 2.92575 R15 2.07204 0.00011 0.00014 0.00021 0.00035 2.07239 R16 2.07199 0.00012 0.00014 0.00023 0.00037 2.07236 R17 2.07444 0.00015 0.00004 0.00043 0.00047 2.07492 R18 2.07067 0.00005 0.00018 -0.00004 0.00014 2.07081 A1 1.94054 -0.00002 -0.00034 -0.00019 -0.00053 1.94001 A2 1.91727 -0.00001 -0.00013 -0.00014 -0.00028 1.91699 A3 1.92250 0.00000 0.00029 -0.00019 0.00010 1.92259 A4 1.89826 0.00001 -0.00034 0.00021 -0.00014 1.89813 A5 1.93187 0.00004 0.00037 0.00065 0.00102 1.93289 A6 1.85115 -0.00002 0.00017 -0.00034 -0.00016 1.85099 A7 1.95992 0.00004 0.00005 0.00002 0.00007 1.95999 A8 1.90683 0.00000 -0.00002 0.00002 0.00001 1.90684 A9 1.91712 -0.00002 -0.00014 0.00007 -0.00007 1.91705 A10 1.91676 -0.00002 -0.00011 0.00019 0.00008 1.91685 A11 1.90717 0.00000 -0.00004 -0.00010 -0.00014 1.90703 A12 1.85298 0.00000 0.00027 -0.00022 0.00005 1.85303 A13 1.93983 -0.00002 -0.00029 0.00001 -0.00027 1.93956 A14 1.92254 0.00001 0.00028 -0.00019 0.00009 1.92263 A15 1.91736 -0.00001 -0.00014 -0.00016 -0.00030 1.91705 A16 1.93250 0.00003 0.00033 0.00047 0.00079 1.93330 A17 1.89813 0.00001 -0.00033 0.00023 -0.00010 1.89804 A18 1.85125 -0.00002 0.00016 -0.00037 -0.00021 1.85105 A19 1.93976 -0.00002 -0.00027 0.00001 -0.00026 1.93950 A20 1.89822 0.00001 -0.00034 0.00021 -0.00012 1.89809 A21 1.93254 0.00003 0.00033 0.00046 0.00079 1.93333 A22 1.91738 -0.00001 -0.00014 -0.00017 -0.00031 1.91707 A23 1.92249 0.00001 0.00028 -0.00018 0.00010 1.92259 A24 1.85124 -0.00002 0.00015 -0.00035 -0.00020 1.85104 A25 1.95993 0.00004 0.00004 0.00002 0.00006 1.95999 A26 1.91658 -0.00002 -0.00010 0.00023 0.00012 1.91670 A27 1.90718 0.00000 -0.00004 -0.00009 -0.00012 1.90705 A28 1.90681 0.00000 -0.00002 0.00002 0.00000 1.90681 A29 1.91730 -0.00003 -0.00014 0.00003 -0.00011 1.91719 A30 1.85299 0.00000 0.00027 -0.00023 0.00004 1.85304 A31 1.94060 -0.00002 -0.00034 -0.00019 -0.00053 1.94007 A32 1.89821 0.00001 -0.00034 0.00021 -0.00014 1.89808 A33 1.93183 0.00004 0.00037 0.00065 0.00103 1.93286 A34 1.91724 -0.00001 -0.00014 -0.00013 -0.00027 1.91697 A35 1.92256 0.00000 0.00029 -0.00021 0.00008 1.92263 A36 1.85114 -0.00002 0.00017 -0.00033 -0.00015 1.85099 D1 0.53340 0.00001 0.00039 0.00031 0.00071 0.53411 D2 2.66449 0.00001 0.00028 0.00059 0.00087 2.66536 D3 -1.59273 0.00000 0.00052 0.00038 0.00089 -1.59183 D4 -1.56873 0.00002 0.00114 0.00027 0.00141 -1.56732 D5 0.56237 0.00001 0.00102 0.00055 0.00156 0.56393 D6 2.58833 0.00001 0.00126 0.00033 0.00159 2.58992 D7 2.68155 0.00004 0.00083 0.00088 0.00171 2.68326 D8 -1.47054 0.00004 0.00072 0.00115 0.00187 -1.46867 D9 0.55542 0.00003 0.00095 0.00094 0.00189 0.55732 D10 -1.10622 0.00002 -0.00063 -0.00057 -0.00120 -1.10743 D11 1.00706 0.00000 -0.00124 -0.00072 -0.00197 1.00509 D12 3.03411 0.00001 -0.00103 -0.00063 -0.00165 3.03245 D13 1.00708 0.00000 -0.00124 -0.00073 -0.00197 1.00511 D14 3.12037 -0.00002 -0.00185 -0.00088 -0.00273 3.11763 D15 -1.13577 -0.00001 -0.00164 -0.00079 -0.00242 -1.13819 D16 3.03420 0.00001 -0.00102 -0.00065 -0.00167 3.03253 D17 -1.13571 -0.00001 -0.00163 -0.00080 -0.00244 -1.13814 D18 0.89134 0.00000 -0.00142 -0.00071 -0.00212 0.88922 D19 0.53426 0.00001 0.00024 -0.00017 0.00007 0.53434 D20 2.68277 0.00003 0.00065 0.00030 0.00096 2.68372 D21 -1.56730 0.00001 0.00093 -0.00035 0.00058 -1.56673 D22 -1.59117 -0.00001 0.00030 -0.00035 -0.00004 -1.59122 D23 0.55733 0.00002 0.00072 0.00012 0.00084 0.55817 D24 2.59045 0.00000 0.00100 -0.00053 0.00046 2.59091 D25 2.66605 0.00000 0.00006 -0.00013 -0.00007 2.66598 D26 -1.46863 0.00003 0.00048 0.00034 0.00081 -1.46782 D27 0.56449 0.00001 0.00075 -0.00032 0.00043 0.56492 D28 -1.10938 0.00002 -0.00039 0.00027 -0.00013 -1.10951 D29 1.00355 0.00001 -0.00096 0.00021 -0.00076 1.00279 D30 3.03112 0.00001 -0.00080 0.00017 -0.00063 3.03049 D31 3.03103 0.00001 -0.00078 0.00018 -0.00060 3.03043 D32 -1.13922 0.00000 -0.00135 0.00012 -0.00123 -1.14045 D33 0.88835 0.00000 -0.00118 0.00008 -0.00110 0.88725 D34 1.00351 0.00001 -0.00097 0.00023 -0.00074 1.00277 D35 3.11644 -0.00001 -0.00154 0.00017 -0.00137 3.11507 D36 -1.13917 0.00000 -0.00137 0.00013 -0.00124 -1.14042 D37 0.53644 0.00001 0.00017 -0.00049 -0.00032 0.53612 D38 -1.58885 -0.00001 0.00024 -0.00069 -0.00045 -1.58930 D39 2.66846 0.00000 -0.00001 -0.00050 -0.00050 2.66796 D40 -1.56520 0.00001 0.00086 -0.00066 0.00021 -1.56499 D41 2.59270 0.00000 0.00094 -0.00086 0.00008 2.59277 D42 0.56683 0.00000 0.00069 -0.00066 0.00003 0.56685 D43 2.68491 0.00003 0.00060 -0.00003 0.00057 2.68548 D44 0.55962 0.00002 0.00067 -0.00023 0.00044 0.56006 D45 -1.46626 0.00003 0.00043 -0.00003 0.00039 -1.46586 D46 0.53121 0.00001 0.00047 0.00064 0.00112 0.53233 D47 -1.57087 0.00002 0.00121 0.00060 0.00181 -1.56906 D48 2.67940 0.00004 0.00092 0.00119 0.00211 2.68151 D49 2.66206 0.00001 0.00035 0.00096 0.00131 2.66338 D50 0.55998 0.00002 0.00109 0.00091 0.00201 0.56199 D51 -1.47294 0.00004 0.00080 0.00151 0.00231 -1.47062 D52 -1.59505 0.00000 0.00059 0.00071 0.00131 -1.59374 D53 2.58605 0.00001 0.00133 0.00067 0.00200 2.58805 D54 0.55313 0.00003 0.00104 0.00127 0.00230 0.55544 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.004578 0.001800 NO RMS Displacement 0.000967 0.001200 YES Predicted change in Energy=-7.169624D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.135549 -1.434844 0.008883 2 6 0 -1.587408 -1.436533 -0.000521 3 6 0 -0.998445 -0.004826 -0.007674 4 6 0 -1.922879 0.977301 0.724537 5 6 0 -3.286477 1.103827 0.002675 6 6 0 -3.692497 -0.204121 -0.719457 7 1 0 0.001321 -0.005509 0.440988 8 1 0 -1.221056 -1.985081 0.875572 9 1 0 -1.221150 -1.982833 -0.878047 10 1 0 -3.306365 -0.197497 -1.747299 11 1 0 -3.501833 -1.428265 1.043963 12 1 0 -2.076453 0.619048 1.751040 13 1 0 -1.450535 1.961988 0.814656 14 1 0 -3.246709 1.922057 -0.726420 15 1 0 -4.057374 1.381430 0.731568 16 1 0 -4.783221 -0.264842 -0.805883 17 1 0 -3.516906 -2.358109 -0.441660 18 1 0 -0.866842 0.338815 -1.042194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548171 0.000000 3 C 2.571467 1.548133 0.000000 4 C 2.793058 2.542606 1.534694 0.000000 5 C 2.543161 3.056186 2.542500 1.548061 0.000000 6 C 1.534715 2.543051 2.793612 2.571464 1.548242 7 H 3.474143 2.183305 1.095824 2.179189 3.497479 8 H 2.172371 1.096657 2.179699 3.048126 3.816970 9 H 2.179876 1.096650 2.172477 3.438472 3.816898 10 H 2.155082 2.746135 2.896534 3.066620 2.180883 11 H 1.097997 2.180834 3.065791 2.895147 2.746297 12 H 2.894005 2.744548 2.155086 1.098016 2.180813 13 H 3.876469 3.497599 2.179213 1.095828 2.183217 14 H 3.438286 3.815801 3.046992 2.179534 1.096660 15 H 3.050153 3.818063 3.438784 2.172427 1.096646 16 H 2.178892 3.497812 3.876760 3.473710 2.183406 17 H 1.095829 2.183316 3.474037 3.876325 3.497932 18 H 3.065560 2.180862 1.098016 2.155045 2.744381 6 7 8 9 10 6 C 0.000000 7 H 3.876903 0.000000 8 H 3.438598 2.366807 0.000000 9 H 3.049020 2.672845 1.753620 0.000000 10 H 1.097998 3.970673 3.797818 2.879434 0.000000 11 H 2.155118 3.828826 2.353793 3.033674 3.056819 12 H 3.064728 2.534454 2.877435 3.796501 3.797078 13 H 3.474468 2.473572 3.954203 4.298776 3.830287 14 H 2.172420 3.953233 4.683521 4.401595 2.353351 15 H 2.180042 4.298959 4.404411 4.685434 3.033449 16 H 1.095826 4.951140 4.298317 3.955382 1.752684 17 H 2.178914 4.323392 2.673047 2.366804 2.533232 18 H 2.895387 1.752739 3.033774 2.354257 2.595395 11 12 13 14 15 11 H 0.000000 12 H 2.592905 0.000000 13 H 3.969159 1.752734 0.000000 14 H 3.797895 3.033997 2.367013 0.000000 15 H 2.881077 2.354697 2.671996 1.753621 0.000000 16 H 2.533267 3.826971 4.323391 2.673894 2.366605 17 H 1.752687 3.968161 4.950905 4.298129 3.956352 18 H 3.797078 3.056770 2.534420 2.875784 3.796416 16 17 18 16 H 0.000000 17 H 2.473455 0.000000 18 H 3.969668 3.828430 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665654 1.227864 0.381529 2 6 0 -1.528093 0.000166 -0.000296 3 6 0 -0.665812 -1.227727 -0.381697 4 6 0 0.665302 -1.227687 0.382121 5 6 0 1.528093 -0.000626 -0.000507 6 6 0 0.666163 1.227901 -0.381105 7 1 0 -1.221952 -2.152942 -0.193237 8 1 0 -2.186819 -0.254078 0.838809 9 1 0 -2.186716 0.254493 -0.839446 10 1 0 0.455849 1.216007 -1.458707 11 1 0 -0.455399 1.214844 1.459129 12 1 0 0.454046 -1.213337 1.459527 13 1 0 1.221038 -2.153325 0.194528 14 1 0 2.185226 -0.255565 -0.840653 15 1 0 2.188304 0.253003 0.837601 16 1 0 1.222235 2.152836 -0.191069 17 1 0 -1.221321 2.153221 0.192352 18 1 0 -0.454489 -1.214499 -1.459104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3635969 4.1422893 2.5180925 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.1030856448 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 150 RedAO= T EigKep= 2.49D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\1styearlab\SJP115-Boat2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000020 -0.000037 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -235.886853456 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0103 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 -0.000000548 0.000036902 -0.000037410 2 6 -0.000022778 0.000026300 0.000003103 3 6 -0.000038798 0.000017253 0.000035641 4 6 0.000025945 -0.000029430 -0.000037693 5 6 0.000016041 -0.000031893 -0.000011789 6 6 0.000013464 -0.000023030 0.000044262 7 1 0.000001277 -0.000000401 -0.000008118 8 1 0.000002887 -0.000011354 -0.000012471 9 1 0.000003875 -0.000000492 0.000003655 10 1 -0.000002263 -0.000003934 -0.000001397 11 1 -0.000004553 -0.000002918 -0.000000793 12 1 0.000006667 0.000013892 0.000003033 13 1 -0.000002058 -0.000002542 0.000004553 14 1 -0.000019416 0.000005298 0.000010082 15 1 0.000001719 -0.000000217 0.000000446 16 1 0.000003557 0.000012107 -0.000020016 17 1 0.000001014 -0.000006849 0.000020149 18 1 0.000013969 0.000001308 0.000004764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044262 RMS 0.000017513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044354 RMS 0.000007395 Search for a local minimum. Step number 5 out of a maximum of 108 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= -8.10D-07 DEPred=-7.17D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.04D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00497 0.00559 0.00777 0.02156 0.02202 Eigenvalues --- 0.03685 0.03790 0.04002 0.04456 0.04839 Eigenvalues --- 0.04966 0.04997 0.05442 0.05642 0.05729 Eigenvalues --- 0.06612 0.08202 0.08210 0.08217 0.08376 Eigenvalues --- 0.08383 0.08505 0.08773 0.09095 0.12093 Eigenvalues --- 0.12136 0.12176 0.18320 0.19642 0.21851 Eigenvalues --- 0.27506 0.28537 0.29422 0.30631 0.30777 Eigenvalues --- 0.30908 0.31351 0.31357 0.31366 0.31399 Eigenvalues --- 0.31406 0.31409 0.31423 0.31469 0.31473 Eigenvalues --- 0.31480 0.32224 0.34679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.89961241D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16532 -0.17806 0.01066 0.00208 Iteration 1 RMS(Cart)= 0.00028501 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92562 -0.00001 0.00000 -0.00005 -0.00005 2.92557 R2 2.90019 -0.00004 -0.00004 -0.00016 -0.00019 2.90000 R3 2.07491 0.00000 0.00009 -0.00006 0.00003 2.07494 R4 2.07082 0.00000 0.00002 -0.00002 0.00000 2.07082 R5 2.92555 -0.00001 0.00001 -0.00001 0.00000 2.92555 R6 2.07238 0.00000 0.00006 -0.00005 0.00001 2.07239 R7 2.07237 0.00000 0.00006 -0.00005 0.00002 2.07238 R8 2.90015 -0.00004 -0.00003 -0.00014 -0.00018 2.89998 R9 2.07081 0.00000 0.00003 -0.00002 0.00000 2.07081 R10 2.07495 0.00000 0.00008 -0.00007 0.00002 2.07497 R11 2.92541 0.00000 0.00001 0.00001 0.00002 2.92543 R12 2.07495 0.00000 0.00008 -0.00007 0.00002 2.07497 R13 2.07082 0.00000 0.00002 -0.00002 0.00000 2.07082 R14 2.92575 -0.00002 -0.00001 -0.00007 -0.00008 2.92568 R15 2.07239 0.00000 0.00006 -0.00005 0.00001 2.07240 R16 2.07236 0.00000 0.00006 -0.00005 0.00002 2.07238 R17 2.07492 0.00000 0.00009 -0.00006 0.00003 2.07495 R18 2.07081 0.00000 0.00002 -0.00002 0.00000 2.07081 A1 1.94001 0.00000 -0.00004 -0.00009 -0.00013 1.93989 A2 1.91699 0.00000 -0.00003 0.00003 0.00000 1.91699 A3 1.92259 0.00000 0.00001 0.00000 0.00001 1.92260 A4 1.89813 0.00000 -0.00001 -0.00001 -0.00002 1.89811 A5 1.93289 0.00001 0.00013 0.00012 0.00025 1.93314 A6 1.85099 -0.00001 -0.00005 -0.00006 -0.00011 1.85087 A7 1.95999 0.00001 0.00004 0.00004 0.00008 1.96008 A8 1.90684 0.00000 0.00000 0.00002 0.00002 1.90685 A9 1.91705 0.00000 0.00000 -0.00001 -0.00002 1.91703 A10 1.91685 0.00000 0.00002 0.00006 0.00008 1.91693 A11 1.90703 0.00000 -0.00002 -0.00004 -0.00006 1.90697 A12 1.85303 0.00000 -0.00004 -0.00007 -0.00011 1.85292 A13 1.93956 0.00000 0.00000 0.00005 0.00005 1.93961 A14 1.92263 0.00000 0.00001 0.00000 0.00001 1.92264 A15 1.91705 0.00000 -0.00003 0.00001 -0.00003 1.91703 A16 1.93330 0.00000 0.00009 0.00000 0.00010 1.93339 A17 1.89804 0.00000 -0.00001 0.00001 0.00000 1.89803 A18 1.85105 -0.00001 -0.00006 -0.00008 -0.00014 1.85091 A19 1.93950 0.00000 0.00000 0.00006 0.00005 1.93956 A20 1.89809 0.00000 -0.00001 0.00000 -0.00001 1.89808 A21 1.93333 0.00000 0.00009 0.00000 0.00009 1.93342 A22 1.91707 0.00000 -0.00004 0.00000 -0.00003 1.91704 A23 1.92259 0.00000 0.00001 0.00001 0.00002 1.92261 A24 1.85104 -0.00001 -0.00005 -0.00007 -0.00013 1.85091 A25 1.95999 0.00001 0.00004 0.00005 0.00008 1.96007 A26 1.91670 0.00000 0.00003 0.00009 0.00011 1.91681 A27 1.90705 0.00000 -0.00002 -0.00005 -0.00006 1.90699 A28 1.90681 0.00000 0.00000 0.00002 0.00002 1.90683 A29 1.91719 0.00000 -0.00001 -0.00004 -0.00005 1.91715 A30 1.85304 0.00000 -0.00004 -0.00008 -0.00011 1.85292 A31 1.94007 0.00000 -0.00004 -0.00010 -0.00014 1.93993 A32 1.89808 0.00000 -0.00001 0.00000 -0.00002 1.89806 A33 1.93286 0.00001 0.00013 0.00013 0.00026 1.93311 A34 1.91697 0.00000 -0.00003 0.00004 0.00001 1.91698 A35 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A36 1.85099 -0.00001 -0.00005 -0.00006 -0.00011 1.85087 D1 0.53411 0.00000 0.00005 0.00016 0.00021 0.53432 D2 2.66536 0.00001 0.00010 0.00028 0.00038 2.66574 D3 -1.59183 0.00000 0.00006 0.00019 0.00025 -1.59159 D4 -1.56732 0.00000 0.00011 0.00020 0.00032 -1.56700 D5 0.56393 0.00000 0.00016 0.00032 0.00049 0.56442 D6 2.58992 0.00000 0.00012 0.00024 0.00036 2.59028 D7 2.68326 0.00001 0.00019 0.00026 0.00045 2.68371 D8 -1.46867 0.00001 0.00024 0.00038 0.00062 -1.46806 D9 0.55732 0.00001 0.00020 0.00029 0.00049 0.55780 D10 -1.10743 0.00000 -0.00006 -0.00026 -0.00032 -1.10775 D11 1.00509 0.00000 -0.00013 -0.00028 -0.00041 1.00468 D12 3.03245 0.00000 -0.00013 -0.00028 -0.00041 3.03205 D13 1.00511 0.00000 -0.00013 -0.00028 -0.00041 1.00470 D14 3.11763 0.00000 -0.00020 -0.00030 -0.00050 3.11713 D15 -1.13819 0.00000 -0.00020 -0.00030 -0.00050 -1.13869 D16 3.03253 0.00000 -0.00013 -0.00029 -0.00042 3.03210 D17 -1.13814 0.00000 -0.00020 -0.00031 -0.00051 -1.13865 D18 0.88922 0.00000 -0.00020 -0.00031 -0.00051 0.88871 D19 0.53434 0.00000 -0.00004 -0.00014 -0.00018 0.53416 D20 2.68372 0.00000 0.00008 -0.00010 -0.00002 2.68370 D21 -1.56673 0.00000 0.00000 -0.00019 -0.00019 -1.56692 D22 -1.59122 0.00000 -0.00008 -0.00023 -0.00031 -1.59153 D23 0.55817 0.00000 0.00004 -0.00019 -0.00015 0.55802 D24 2.59091 -0.00001 -0.00004 -0.00028 -0.00033 2.59058 D25 2.66598 0.00000 -0.00003 -0.00016 -0.00019 2.66579 D26 -1.46782 0.00001 0.00009 -0.00012 -0.00003 -1.46784 D27 0.56492 0.00000 0.00000 -0.00021 -0.00020 0.56472 D28 -1.10951 0.00001 0.00009 0.00034 0.00043 -1.10908 D29 1.00279 0.00001 0.00004 0.00038 0.00042 1.00321 D30 3.03049 0.00000 0.00002 0.00029 0.00031 3.03080 D31 3.03043 0.00000 0.00002 0.00030 0.00032 3.03075 D32 -1.14045 0.00000 -0.00003 0.00034 0.00030 -1.14015 D33 0.88725 0.00000 -0.00006 0.00025 0.00019 0.88744 D34 1.00277 0.00001 0.00004 0.00038 0.00043 1.00319 D35 3.11507 0.00001 -0.00001 0.00043 0.00041 3.11548 D36 -1.14042 0.00000 -0.00003 0.00034 0.00030 -1.14011 D37 0.53612 0.00000 -0.00010 -0.00042 -0.00051 0.53561 D38 -1.58930 0.00000 -0.00014 -0.00053 -0.00067 -1.58997 D39 2.66796 0.00000 -0.00010 -0.00046 -0.00056 2.66740 D40 -1.56499 0.00000 -0.00006 -0.00046 -0.00051 -1.56550 D41 2.59277 -0.00001 -0.00010 -0.00057 -0.00067 2.59210 D42 0.56685 0.00000 -0.00006 -0.00050 -0.00056 0.56629 D43 2.68548 0.00000 0.00003 -0.00038 -0.00035 2.68513 D44 0.56006 0.00000 -0.00002 -0.00049 -0.00051 0.55955 D45 -1.46586 0.00000 0.00002 -0.00042 -0.00040 -1.46626 D46 0.53233 0.00000 0.00011 0.00043 0.00054 0.53287 D47 -1.56906 0.00000 0.00017 0.00048 0.00065 -1.56841 D48 2.68151 0.00001 0.00025 0.00053 0.00078 2.68229 D49 2.66338 0.00001 0.00017 0.00059 0.00075 2.66413 D50 0.56199 0.00001 0.00023 0.00063 0.00086 0.56285 D51 -1.47062 0.00002 0.00030 0.00068 0.00099 -1.46964 D52 -1.59374 0.00000 0.00012 0.00048 0.00060 -1.59314 D53 2.58805 0.00000 0.00018 0.00053 0.00071 2.58876 D54 0.55544 0.00001 0.00025 0.00058 0.00084 0.55627 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001209 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-5.414692D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5482 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5347 -DE/DX = 0.0 ! ! R3 R(1,11) 1.098 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0958 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5481 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0967 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0966 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5347 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0958 -DE/DX = 0.0 ! ! R10 R(3,18) 1.098 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5481 -DE/DX = 0.0 ! ! R12 R(4,12) 1.098 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0958 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5482 -DE/DX = 0.0 ! ! R15 R(5,14) 1.0967 -DE/DX = 0.0 ! ! R16 R(5,15) 1.0966 -DE/DX = 0.0 ! ! R17 R(6,10) 1.098 -DE/DX = 0.0 ! ! R18 R(6,16) 1.0958 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.1546 -DE/DX = 0.0 ! ! A2 A(2,1,11) 109.8353 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.1564 -DE/DX = 0.0 ! ! A4 A(6,1,11) 108.7547 -DE/DX = 0.0 ! ! A5 A(6,1,17) 110.7463 -DE/DX = 0.0 ! ! A6 A(11,1,17) 106.0538 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.2994 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.2536 -DE/DX = 0.0 ! ! A9 A(1,2,9) 109.8389 -DE/DX = 0.0 ! ! A10 A(3,2,8) 109.8272 -DE/DX = 0.0 ! ! A11 A(3,2,9) 109.2649 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.171 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.1285 -DE/DX = 0.0 ! ! A14 A(2,3,7) 110.1585 -DE/DX = 0.0 ! ! A15 A(2,3,18) 109.8391 -DE/DX = 0.0 ! ! A16 A(4,3,7) 110.7698 -DE/DX = 0.0 ! ! A17 A(4,3,18) 108.7494 -DE/DX = 0.0 ! ! A18 A(7,3,18) 106.0573 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.1254 -DE/DX = 0.0 ! ! A20 A(3,4,12) 108.7526 -DE/DX = 0.0 ! ! A21 A(3,4,13) 110.7715 -DE/DX = 0.0 ! ! A22 A(5,4,12) 109.8402 -DE/DX = 0.0 ! ! A23 A(5,4,13) 110.1563 -DE/DX = 0.0 ! ! A24 A(12,4,13) 106.0566 -DE/DX = 0.0 ! ! A25 A(4,5,6) 112.2992 -DE/DX = 0.0 ! ! A26 A(4,5,14) 109.8191 -DE/DX = 0.0 ! ! A27 A(4,5,15) 109.2661 -DE/DX = 0.0 ! ! A28 A(6,5,14) 109.2523 -DE/DX = 0.0 ! ! A29 A(6,5,15) 109.8471 -DE/DX = 0.0 ! ! A30 A(14,5,15) 106.1712 -DE/DX = 0.0 ! ! A31 A(1,6,5) 111.1579 -DE/DX = 0.0 ! ! A32 A(1,6,10) 108.7519 -DE/DX = 0.0 ! ! A33 A(1,6,16) 110.7446 -DE/DX = 0.0 ! ! A34 A(5,6,10) 109.8342 -DE/DX = 0.0 ! ! A35 A(5,6,16) 110.1587 -DE/DX = 0.0 ! ! A36 A(10,6,16) 106.0536 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.6023 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 152.7139 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -91.2054 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) -89.8007 -DE/DX = 0.0 ! ! D5 D(11,1,2,8) 32.3109 -DE/DX = 0.0 ! ! D6 D(11,1,2,9) 148.3916 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 153.7396 -DE/DX = 0.0 ! ! D8 D(17,1,2,8) -84.1488 -DE/DX = 0.0 ! ! D9 D(17,1,2,9) 31.932 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -63.4509 -DE/DX = 0.0 ! ! D11 D(2,1,6,10) 57.5875 -DE/DX = 0.0 ! ! D12 D(2,1,6,16) 173.7468 -DE/DX = 0.0 ! ! D13 D(11,1,6,5) 57.5887 -DE/DX = 0.0 ! ! D14 D(11,1,6,10) 178.6271 -DE/DX = 0.0 ! ! D15 D(11,1,6,16) -65.2135 -DE/DX = 0.0 ! ! D16 D(17,1,6,5) 173.7509 -DE/DX = 0.0 ! ! D17 D(17,1,6,10) -65.2108 -DE/DX = 0.0 ! ! D18 D(17,1,6,16) 50.9486 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 30.6152 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) 153.7659 -DE/DX = 0.0 ! ! D21 D(1,2,3,18) -89.7668 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -91.1699 -DE/DX = 0.0 ! ! D23 D(8,2,3,7) 31.9807 -DE/DX = 0.0 ! ! D24 D(8,2,3,18) 148.4481 -DE/DX = 0.0 ! ! D25 D(9,2,3,4) 152.7495 -DE/DX = 0.0 ! ! D26 D(9,2,3,7) -84.0998 -DE/DX = 0.0 ! ! D27 D(9,2,3,18) 32.3675 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -63.5701 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) 57.4559 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) 173.6345 -DE/DX = 0.0 ! ! D31 D(7,3,4,5) 173.6308 -DE/DX = 0.0 ! ! D32 D(7,3,4,12) -65.3432 -DE/DX = 0.0 ! ! D33 D(7,3,4,13) 50.8354 -DE/DX = 0.0 ! ! D34 D(18,3,4,5) 57.4542 -DE/DX = 0.0 ! ! D35 D(18,3,4,12) 178.4802 -DE/DX = 0.0 ! ! D36 D(18,3,4,13) -65.3411 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 30.7174 -DE/DX = 0.0 ! ! D38 D(3,4,5,14) -91.0602 -DE/DX = 0.0 ! ! D39 D(3,4,5,15) 152.863 -DE/DX = 0.0 ! ! D40 D(12,4,5,6) -89.6673 -DE/DX = 0.0 ! ! D41 D(12,4,5,14) 148.5551 -DE/DX = 0.0 ! ! D42 D(12,4,5,15) 32.4782 -DE/DX = 0.0 ! ! D43 D(13,4,5,6) 153.8667 -DE/DX = 0.0 ! ! D44 D(13,4,5,14) 32.0891 -DE/DX = 0.0 ! ! D45 D(13,4,5,15) -83.9878 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) 30.5002 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) -89.9006 -DE/DX = 0.0 ! ! D48 D(4,5,6,16) 153.6393 -DE/DX = 0.0 ! ! D49 D(14,5,6,1) 152.6004 -DE/DX = 0.0 ! ! D50 D(14,5,6,10) 32.1996 -DE/DX = 0.0 ! ! D51 D(14,5,6,16) -84.2605 -DE/DX = 0.0 ! ! D52 D(15,5,6,1) -91.3148 -DE/DX = 0.0 ! ! D53 D(15,5,6,10) 148.2844 -DE/DX = 0.0 ! ! D54 D(15,5,6,16) 31.8243 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.135549 -1.434844 0.008883 2 6 0 -1.587408 -1.436533 -0.000521 3 6 0 -0.998445 -0.004826 -0.007674 4 6 0 -1.922879 0.977301 0.724537 5 6 0 -3.286477 1.103827 0.002675 6 6 0 -3.692497 -0.204121 -0.719457 7 1 0 0.001321 -0.005509 0.440988 8 1 0 -1.221056 -1.985081 0.875572 9 1 0 -1.221150 -1.982833 -0.878047 10 1 0 -3.306365 -0.197497 -1.747299 11 1 0 -3.501833 -1.428265 1.043963 12 1 0 -2.076453 0.619048 1.751040 13 1 0 -1.450535 1.961988 0.814656 14 1 0 -3.246709 1.922057 -0.726420 15 1 0 -4.057374 1.381430 0.731568 16 1 0 -4.783221 -0.264842 -0.805883 17 1 0 -3.516906 -2.358109 -0.441660 18 1 0 -0.866842 0.338815 -1.042194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548171 0.000000 3 C 2.571467 1.548133 0.000000 4 C 2.793058 2.542606 1.534694 0.000000 5 C 2.543161 3.056186 2.542500 1.548061 0.000000 6 C 1.534715 2.543051 2.793612 2.571464 1.548242 7 H 3.474143 2.183305 1.095824 2.179189 3.497479 8 H 2.172371 1.096657 2.179699 3.048126 3.816970 9 H 2.179876 1.096650 2.172477 3.438472 3.816898 10 H 2.155082 2.746135 2.896534 3.066620 2.180883 11 H 1.097997 2.180834 3.065791 2.895147 2.746297 12 H 2.894005 2.744548 2.155086 1.098016 2.180813 13 H 3.876469 3.497599 2.179213 1.095828 2.183217 14 H 3.438286 3.815801 3.046992 2.179534 1.096660 15 H 3.050153 3.818063 3.438784 2.172427 1.096646 16 H 2.178892 3.497812 3.876760 3.473710 2.183406 17 H 1.095829 2.183316 3.474037 3.876325 3.497932 18 H 3.065560 2.180862 1.098016 2.155045 2.744381 6 7 8 9 10 6 C 0.000000 7 H 3.876903 0.000000 8 H 3.438598 2.366807 0.000000 9 H 3.049020 2.672845 1.753620 0.000000 10 H 1.097998 3.970673 3.797818 2.879434 0.000000 11 H 2.155118 3.828826 2.353793 3.033674 3.056819 12 H 3.064728 2.534454 2.877435 3.796501 3.797078 13 H 3.474468 2.473572 3.954203 4.298776 3.830287 14 H 2.172420 3.953233 4.683521 4.401595 2.353351 15 H 2.180042 4.298959 4.404411 4.685434 3.033449 16 H 1.095826 4.951140 4.298317 3.955382 1.752684 17 H 2.178914 4.323392 2.673047 2.366804 2.533232 18 H 2.895387 1.752739 3.033774 2.354257 2.595395 11 12 13 14 15 11 H 0.000000 12 H 2.592905 0.000000 13 H 3.969159 1.752734 0.000000 14 H 3.797895 3.033997 2.367013 0.000000 15 H 2.881077 2.354697 2.671996 1.753621 0.000000 16 H 2.533267 3.826971 4.323391 2.673894 2.366605 17 H 1.752687 3.968161 4.950905 4.298129 3.956352 18 H 3.797078 3.056770 2.534420 2.875784 3.796416 16 17 18 16 H 0.000000 17 H 2.473455 0.000000 18 H 3.969668 3.828430 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665654 1.227864 0.381529 2 6 0 -1.528093 0.000166 -0.000296 3 6 0 -0.665812 -1.227727 -0.381697 4 6 0 0.665302 -1.227687 0.382121 5 6 0 1.528093 -0.000626 -0.000507 6 6 0 0.666163 1.227901 -0.381105 7 1 0 -1.221952 -2.152942 -0.193237 8 1 0 -2.186819 -0.254078 0.838809 9 1 0 -2.186716 0.254493 -0.839446 10 1 0 0.455849 1.216007 -1.458707 11 1 0 -0.455399 1.214844 1.459129 12 1 0 0.454046 -1.213337 1.459527 13 1 0 1.221038 -2.153325 0.194528 14 1 0 2.185226 -0.255565 -0.840653 15 1 0 2.188304 0.253003 0.837601 16 1 0 1.222235 2.152836 -0.191069 17 1 0 -1.221321 2.153221 0.192352 18 1 0 -0.454489 -1.214499 -1.459104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3635969 4.1422893 2.5180925 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17358 -10.17355 -10.17330 -10.17323 -10.17308 Alpha occ. eigenvalues -- -10.17305 -0.81790 -0.72872 -0.72751 -0.60802 Alpha occ. eigenvalues -- -0.59989 -0.51851 -0.47433 -0.46975 -0.42578 Alpha occ. eigenvalues -- -0.39459 -0.36927 -0.36163 -0.35774 -0.35039 Alpha occ. eigenvalues -- -0.34277 -0.29303 -0.29204 -0.29197 Alpha virt. eigenvalues -- 0.08000 0.10961 0.13326 0.14788 0.15213 Alpha virt. eigenvalues -- 0.15728 0.15891 0.17642 0.18476 0.18623 Alpha virt. eigenvalues -- 0.21156 0.21643 0.22130 0.24744 0.25110 Alpha virt. eigenvalues -- 0.28418 0.30688 0.33200 0.50942 0.51801 Alpha virt. eigenvalues -- 0.55185 0.56284 0.56957 0.58250 0.58265 Alpha virt. eigenvalues -- 0.64016 0.65137 0.65743 0.69706 0.70495 Alpha virt. eigenvalues -- 0.71614 0.76451 0.76819 0.81145 0.82833 Alpha virt. eigenvalues -- 0.83854 0.84160 0.87179 0.87636 0.89452 Alpha virt. eigenvalues -- 0.91660 0.92198 0.93196 0.93877 0.94484 Alpha virt. eigenvalues -- 0.95626 0.98850 1.10977 1.15052 1.25257 Alpha virt. eigenvalues -- 1.26537 1.32607 1.43876 1.44997 1.52218 Alpha virt. eigenvalues -- 1.59184 1.59732 1.62158 1.64436 1.72815 Alpha virt. eigenvalues -- 1.75364 1.75604 1.80422 1.82319 1.85205 Alpha virt. eigenvalues -- 1.89758 1.92649 1.92692 1.93996 1.97231 Alpha virt. eigenvalues -- 2.04828 2.06731 2.10463 2.10807 2.19048 Alpha virt. eigenvalues -- 2.19540 2.20463 2.23226 2.25270 2.29032 Alpha virt. eigenvalues -- 2.29164 2.29690 2.32183 2.34564 2.34897 Alpha virt. eigenvalues -- 2.37001 2.41657 2.43726 2.49842 2.50873 Alpha virt. eigenvalues -- 2.52732 2.57270 2.58979 2.60595 2.63480 Alpha virt. eigenvalues -- 2.64445 2.73778 2.74793 2.77280 2.79606 Alpha virt. eigenvalues -- 2.80645 2.83669 2.86623 2.87965 2.90721 Alpha virt. eigenvalues -- 2.92834 2.97874 3.00425 3.20268 3.28669 Alpha virt. eigenvalues -- 3.28900 3.29030 3.35798 3.36349 3.40956 Alpha virt. eigenvalues -- 3.47289 3.51083 3.52745 3.54014 3.58873 Alpha virt. eigenvalues -- 4.27840 4.45554 4.48667 4.59338 4.70364 Alpha virt. eigenvalues -- 4.84630 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.17358 -10.17355 -10.17330 -10.17323 -10.17308 1 1 C 1S 0.20668 -0.14302 0.51093 0.42983 0.54318 2 2S 0.00996 -0.00740 0.02586 0.02161 0.02738 3 2PX -0.00012 -0.00013 0.00003 0.00006 0.00002 4 2PY 0.00006 0.00003 -0.00015 0.00006 0.00003 5 2PZ 0.00005 -0.00004 0.00005 0.00002 0.00000 6 3S 0.00070 0.00217 -0.00826 -0.00807 -0.01257 7 3PX -0.00029 0.00183 0.00065 0.00106 -0.00131 8 3PY -0.00148 0.00004 0.00129 0.00130 0.00030 9 3PZ -0.00040 -0.00017 -0.00026 0.00037 0.00106 10 4XX -0.00215 0.00134 -0.00466 -0.00391 -0.00470 11 4YY -0.00210 0.00135 -0.00447 -0.00377 -0.00475 12 4ZZ -0.00205 0.00124 -0.00443 -0.00384 -0.00464 13 4XY -0.00014 0.00011 -0.00013 -0.00006 -0.00007 14 4XZ 0.00002 0.00001 0.00012 0.00012 -0.00001 15 4YZ -0.00007 0.00006 -0.00005 0.00001 -0.00005 16 2 C 1S 0.63962 -0.67241 -0.01244 -0.28993 -0.02202 17 2S 0.03221 -0.03361 -0.00065 -0.01519 -0.00114 18 2PX -0.00005 -0.00002 0.00000 -0.00007 0.00002 19 2PY 0.00000 0.00000 -0.00011 0.00000 -0.00001 20 2PZ 0.00000 0.00000 0.00005 0.00000 -0.00004 21 3S -0.01172 0.00997 0.00044 0.01164 0.00118 22 3PX -0.00121 -0.00021 0.00009 0.00238 0.00028 23 3PY 0.00001 0.00000 0.00236 -0.00010 0.00118 24 3PZ 0.00000 0.00000 0.00024 -0.00001 0.00052 25 4XX -0.00573 0.00594 0.00010 0.00232 0.00018 26 4YY -0.00584 0.00620 0.00010 0.00218 0.00017 27 4ZZ -0.00555 0.00586 0.00010 0.00218 0.00019 28 4XY 0.00000 0.00000 -0.00008 0.00000 -0.00018 29 4XZ 0.00000 0.00000 -0.00005 0.00000 -0.00001 30 4YZ -0.00013 0.00012 0.00000 -0.00002 -0.00001 31 3 C 1S 0.20320 -0.14232 -0.48126 0.47410 -0.44551 32 2S 0.00979 -0.00736 -0.02436 0.02385 -0.02234 33 2PX -0.00012 -0.00013 -0.00003 0.00007 -0.00001 34 2PY -0.00006 -0.00003 -0.00016 -0.00004 0.00005 35 2PZ -0.00005 0.00004 0.00005 -0.00003 -0.00002 36 3S 0.00076 0.00215 0.00772 -0.00883 0.00921 37 3PX -0.00030 0.00183 -0.00055 0.00109 0.00092 38 3PY 0.00150 -0.00003 0.00120 -0.00141 -0.00024 39 3PZ 0.00040 0.00017 -0.00028 -0.00036 0.00074 40 4XX -0.00212 0.00134 0.00438 -0.00431 0.00389 41 4YY -0.00207 0.00135 0.00421 -0.00416 0.00394 42 4ZZ -0.00202 0.00124 0.00417 -0.00422 0.00383 43 4XY 0.00014 -0.00011 -0.00013 0.00007 -0.00006 44 4XZ -0.00002 -0.00001 0.00011 -0.00013 -0.00002 45 4YZ -0.00007 0.00006 0.00005 0.00001 0.00003 46 4 C 1S 0.20240 0.14142 -0.47807 0.46781 0.45109 47 2S 0.00975 0.00732 -0.02420 0.02353 0.02262 48 2PX 0.00012 -0.00013 0.00003 -0.00007 -0.00001 49 2PY -0.00006 0.00003 -0.00016 -0.00004 -0.00005 50 2PZ 0.00005 0.00004 -0.00005 0.00003 -0.00002 51 3S 0.00077 -0.00214 0.00761 -0.00868 -0.00931 52 3PX 0.00030 0.00183 0.00056 -0.00111 0.00091 53 3PY 0.00149 0.00003 0.00118 -0.00140 0.00023 54 3PZ -0.00040 0.00017 0.00029 0.00035 0.00074 55 4XX -0.00211 -0.00133 0.00436 -0.00426 -0.00394 56 4YY -0.00206 -0.00134 0.00418 -0.00410 -0.00399 57 4ZZ -0.00201 -0.00123 0.00414 -0.00417 -0.00388 58 4XY -0.00014 -0.00011 0.00013 -0.00007 -0.00006 59 4XZ -0.00002 0.00001 0.00011 -0.00013 0.00002 60 4YZ 0.00007 0.00006 -0.00005 -0.00001 0.00003 61 5 C 1S 0.63938 0.67263 -0.01529 -0.28983 0.01941 62 2S 0.03220 0.03362 -0.00079 -0.01518 0.00100 63 2PX 0.00005 -0.00002 0.00000 0.00007 0.00002 64 2PY 0.00000 0.00000 -0.00011 0.00000 0.00001 65 2PZ 0.00000 0.00000 -0.00005 0.00000 -0.00004 66 3S -0.01172 -0.00998 0.00054 0.01164 -0.00106 67 3PX 0.00121 -0.00021 -0.00010 -0.00237 0.00026 68 3PY 0.00001 0.00000 0.00236 -0.00008 -0.00118 69 3PZ 0.00000 0.00000 -0.00024 0.00001 0.00052 70 4XX -0.00573 -0.00594 0.00013 0.00232 -0.00016 71 4YY -0.00584 -0.00620 0.00012 0.00218 -0.00015 72 4ZZ -0.00555 -0.00586 0.00012 0.00218 -0.00017 73 4XY 0.00000 0.00000 0.00008 0.00000 -0.00018 74 4XZ 0.00000 0.00000 -0.00005 0.00000 0.00001 75 4YZ 0.00013 0.00012 0.00000 0.00002 -0.00001 76 6 C 1S 0.20737 0.14407 0.51439 0.43579 -0.53706 77 2S 0.01000 0.00745 0.02603 0.02191 -0.02707 78 2PX 0.00012 -0.00013 -0.00003 -0.00006 0.00002 79 2PY 0.00006 -0.00003 -0.00015 0.00006 -0.00003 80 2PZ -0.00005 -0.00004 -0.00005 -0.00002 -0.00001 81 3S 0.00069 -0.00218 -0.00838 -0.00821 0.01247 82 3PX 0.00029 0.00183 -0.00064 -0.00105 -0.00133 83 3PY -0.00149 -0.00003 0.00131 0.00131 -0.00028 84 3PZ 0.00040 -0.00017 0.00025 -0.00038 0.00105 85 4XX -0.00216 -0.00135 -0.00468 -0.00396 0.00464 86 4YY -0.00210 -0.00136 -0.00450 -0.00382 0.00469 87 4ZZ -0.00206 -0.00125 -0.00446 -0.00389 0.00459 88 4XY 0.00014 0.00011 0.00013 0.00006 -0.00007 89 4XZ 0.00002 -0.00001 0.00012 0.00012 0.00002 90 4YZ 0.00007 0.00006 0.00005 -0.00001 -0.00005 91 7 H 1S -0.00013 0.00010 0.00014 -0.00006 -0.00004 92 2S 0.00078 0.00012 -0.00077 0.00118 -0.00130 93 3PX 0.00001 0.00004 0.00009 -0.00008 0.00004 94 3PY -0.00001 0.00004 0.00013 -0.00007 0.00010 95 3PZ 0.00001 -0.00003 -0.00005 0.00007 -0.00003 96 8 H 1S -0.00007 0.00015 0.00003 -0.00018 0.00000 97 2S 0.00162 -0.00184 0.00028 -0.00078 -0.00035 98 3PX -0.00002 0.00008 0.00004 0.00002 -0.00004 99 3PY -0.00005 0.00005 -0.00001 0.00005 0.00003 100 3PZ 0.00016 -0.00014 0.00000 -0.00012 -0.00001 101 9 H 1S -0.00007 0.00015 -0.00004 -0.00018 -0.00005 102 2S 0.00161 -0.00184 -0.00035 -0.00076 0.00023 103 3PX -0.00002 0.00008 -0.00004 0.00002 0.00004 104 3PY 0.00005 -0.00005 -0.00001 -0.00005 0.00003 105 3PZ -0.00016 0.00014 0.00001 0.00012 0.00001 106 10 H 1S -0.00024 0.00006 -0.00004 0.00001 -0.00003 107 2S 0.00055 0.00045 0.00177 0.00093 -0.00137 108 3PX 0.00002 -0.00004 -0.00007 -0.00007 0.00002 109 3PY 0.00000 -0.00007 -0.00011 -0.00001 0.00002 110 3PZ 0.00000 -0.00002 -0.00009 -0.00009 0.00016 111 11 H 1S -0.00024 -0.00006 -0.00005 0.00001 0.00003 112 2S 0.00055 -0.00045 0.00176 0.00091 0.00138 113 3PX -0.00002 -0.00004 0.00007 0.00007 0.00002 114 3PY 0.00000 0.00007 -0.00011 -0.00001 -0.00002 115 3PZ 0.00000 -0.00002 0.00009 0.00009 0.00016 116 12 H 1S -0.00024 0.00006 0.00005 0.00001 -0.00004 117 2S 0.00054 0.00044 -0.00169 0.00104 0.00109 118 3PX 0.00002 -0.00004 0.00007 -0.00008 -0.00001 119 3PY 0.00000 0.00007 -0.00011 0.00002 0.00000 120 3PZ 0.00000 0.00002 -0.00008 0.00010 0.00014 121 13 H 1S -0.00013 -0.00010 0.00014 -0.00006 0.00004 122 2S 0.00078 -0.00012 -0.00076 0.00116 0.00132 123 3PX -0.00001 0.00004 -0.00009 0.00008 0.00004 124 3PY -0.00001 -0.00004 0.00013 -0.00007 -0.00010 125 3PZ -0.00001 -0.00003 0.00005 -0.00007 -0.00003 126 14 H 1S -0.00007 -0.00015 0.00003 -0.00018 0.00000 127 2S 0.00162 0.00185 0.00027 -0.00079 0.00034 128 3PX 0.00002 0.00008 -0.00004 -0.00002 -0.00004 129 3PY -0.00005 -0.00005 -0.00001 0.00005 -0.00003 130 3PZ -0.00016 -0.00014 0.00000 0.00012 0.00000 131 15 H 1S -0.00007 -0.00015 -0.00004 -0.00018 0.00005 132 2S 0.00161 0.00184 -0.00036 -0.00076 -0.00024 133 3PX 0.00002 0.00008 0.00003 -0.00002 0.00004 134 3PY 0.00005 0.00005 -0.00001 -0.00005 -0.00003 135 3PZ 0.00016 0.00014 -0.00001 -0.00012 0.00001 136 16 H 1S -0.00013 -0.00010 -0.00014 -0.00005 -0.00005 137 2S 0.00079 -0.00011 0.00085 0.00112 -0.00149 138 3PX -0.00001 0.00004 0.00009 0.00008 -0.00006 139 3PY 0.00001 0.00004 0.00014 0.00006 -0.00012 140 3PZ 0.00002 0.00003 0.00006 0.00006 -0.00005 141 17 H 1S -0.00013 0.00010 -0.00015 -0.00005 0.00005 142 2S 0.00078 0.00011 0.00084 0.00110 0.00151 143 3PX 0.00001 0.00004 -0.00009 -0.00008 -0.00006 144 3PY 0.00001 -0.00004 0.00014 0.00006 0.00012 145 3PZ -0.00002 0.00003 -0.00006 -0.00006 -0.00005 146 18 H 1S -0.00024 -0.00006 0.00005 0.00001 0.00004 147 2S 0.00054 -0.00045 -0.00170 0.00106 -0.00108 148 3PX -0.00002 -0.00004 -0.00007 0.00008 -0.00001 149 3PY 0.00000 -0.00007 -0.00011 0.00002 0.00000 150 3PZ 0.00000 0.00002 0.00008 -0.00010 0.00014 6 7 8 9 10 O O O O O Eigenvalues -- -10.17305 -0.81790 -0.72872 -0.72751 -0.60802 1 1 C 1S -0.42697 -0.08865 -0.10707 -0.05924 -0.09023 2 2S -0.02216 0.16650 0.20528 0.11312 0.17992 3 2PX -0.00004 0.01766 0.03685 -0.06603 -0.06867 4 2PY 0.00008 -0.03293 0.01813 -0.03703 0.01043 5 2PZ -0.00010 -0.02165 -0.01896 -0.00034 0.06185 6 3S 0.01572 0.12351 0.17333 0.09890 0.17791 7 3PX 0.00201 0.00313 0.00753 -0.01126 -0.01551 8 3PY -0.00270 -0.00755 0.00170 -0.00911 -0.00288 9 3PZ -0.00152 -0.00375 -0.00384 -0.00044 0.01776 10 4XX 0.00349 0.00022 0.00025 -0.00498 -0.00812 11 4YY 0.00347 -0.00164 -0.00737 0.00269 -0.00197 12 4ZZ 0.00353 -0.00470 -0.00415 -0.00396 -0.00396 13 4XY 0.00008 0.00218 0.00031 0.00560 -0.00095 14 4XZ -0.00002 -0.00240 -0.00404 0.00382 0.00550 15 4YZ 0.00007 0.00207 -0.00022 0.00223 -0.00099 16 2 C 1S 0.20073 -0.08600 -0.00067 -0.12400 0.00007 17 2S 0.01041 0.16195 0.00129 0.23865 -0.00014 18 2PX -0.00019 0.04257 0.00005 0.00818 0.00005 19 2PY 0.00000 -0.00002 0.08286 -0.00046 0.11286 20 2PZ 0.00000 0.00002 0.01774 -0.00008 0.06356 21 3S -0.01131 0.11668 0.00107 0.19833 -0.00013 22 3PX -0.00273 0.00797 0.00001 0.00191 0.00002 23 3PY 0.00011 0.00000 0.01533 -0.00009 0.03103 24 3PZ 0.00005 0.00001 0.00355 -0.00001 0.02001 25 4XX -0.00166 -0.00078 -0.00003 -0.00540 0.00000 26 4YY -0.00157 0.00113 -0.00001 -0.00107 0.00000 27 4ZZ -0.00171 -0.00607 -0.00003 -0.00619 0.00000 28 4XY -0.00002 0.00000 0.00928 -0.00005 0.00824 29 4XZ 0.00000 0.00000 0.00227 -0.00001 0.00361 30 4YZ 0.00006 0.00266 0.00002 0.00228 0.00000 31 3 C 1S -0.51954 -0.08869 0.10637 -0.06039 0.09020 32 2S -0.02681 0.16657 -0.20395 0.11533 -0.17985 33 2PX -0.00004 0.01768 -0.03751 -0.06563 0.06874 34 2PY -0.00007 0.03294 0.01848 0.03685 0.01035 35 2PZ 0.00010 0.02168 -0.01898 0.00053 0.06192 36 3S 0.01778 0.12354 -0.17218 0.10078 -0.17787 37 3PX 0.00223 0.00313 -0.00764 -0.01118 0.01552 38 3PY 0.00269 0.00755 0.00178 0.00910 -0.00290 39 3PZ 0.00170 0.00375 -0.00384 0.00048 0.01776 40 4XX 0.00429 0.00022 -0.00030 -0.00498 0.00811 41 4YY 0.00428 -0.00164 0.00740 0.00261 0.00196 42 4ZZ 0.00432 -0.00470 0.00410 -0.00401 0.00397 43 4XY -0.00009 -0.00217 0.00025 -0.00560 -0.00094 44 4XZ 0.00001 0.00241 -0.00408 -0.00378 0.00551 45 4YZ 0.00008 0.00207 0.00024 0.00223 0.00099 46 4 C 1S 0.52390 -0.08870 0.10701 0.05924 -0.09025 47 2S 0.02704 0.16658 -0.20517 -0.11312 0.17996 48 2PX -0.00004 -0.01766 0.03681 -0.06606 0.06864 49 2PY 0.00007 0.03294 0.01809 -0.03702 -0.01041 50 2PZ 0.00010 -0.02170 0.01899 0.00036 0.06191 51 3S -0.01785 0.12358 -0.17324 -0.09891 0.17798 52 3PX 0.00222 -0.00313 0.00752 -0.01127 0.01549 53 3PY -0.00270 0.00756 0.00168 -0.00911 0.00289 54 3PZ 0.00170 -0.00375 0.00384 0.00045 0.01776 55 4XX -0.00433 0.00022 -0.00024 0.00498 -0.00811 56 4YY -0.00432 -0.00164 0.00737 -0.00268 -0.00197 57 4ZZ -0.00436 -0.00470 0.00414 0.00396 -0.00397 58 4XY -0.00009 0.00217 -0.00031 -0.00560 -0.00095 59 4XZ -0.00001 0.00241 -0.00404 0.00383 -0.00551 60 4YZ 0.00008 -0.00207 -0.00022 0.00224 0.00099 61 5 C 1S -0.20099 -0.08600 0.00068 0.12400 0.00008 62 2S -0.01042 0.16195 -0.00131 -0.23865 -0.00015 63 2PX -0.00019 -0.04257 0.00008 0.00818 -0.00009 64 2PY 0.00000 -0.00001 0.08286 -0.00044 -0.11286 65 2PZ 0.00000 0.00003 -0.01774 0.00008 0.06356 66 3S 0.01132 0.11668 -0.00108 -0.19833 -0.00017 67 3PX -0.00273 -0.00797 0.00002 0.00191 0.00000 68 3PY -0.00012 0.00000 0.01533 -0.00008 -0.03103 69 3PZ 0.00006 -0.00002 -0.00355 0.00003 0.02001 70 4XX 0.00167 -0.00078 0.00002 0.00540 0.00001 71 4YY 0.00157 0.00113 0.00002 0.00107 -0.00001 72 4ZZ 0.00171 -0.00607 0.00003 0.00619 0.00001 73 4XY -0.00002 0.00000 -0.00928 0.00005 0.00824 74 4XZ 0.00000 -0.00001 0.00227 -0.00001 -0.00361 75 4YZ 0.00006 -0.00266 0.00002 0.00228 -0.00001 76 6 C 1S 0.42381 -0.08864 -0.10643 0.06039 0.09017 77 2S 0.02200 0.16649 0.20406 -0.11533 -0.17981 78 2PX -0.00004 -0.01769 -0.03755 -0.06560 -0.06877 79 2PY -0.00008 -0.03293 0.01852 0.03685 -0.01036 80 2PZ -0.00010 0.02163 0.01894 -0.00050 0.06185 81 3S -0.01567 0.12347 0.17227 -0.10077 -0.17779 82 3PX 0.00201 -0.00313 -0.00765 -0.01117 -0.01554 83 3PY 0.00268 -0.00754 0.00179 0.00910 0.00288 84 3PZ -0.00153 0.00374 0.00383 -0.00047 0.01776 85 4XX -0.00346 0.00022 0.00030 0.00498 0.00811 86 4YY -0.00344 -0.00163 -0.00740 -0.00261 0.00196 87 4ZZ -0.00350 -0.00470 -0.00411 0.00401 0.00396 88 4XY 0.00008 -0.00217 -0.00025 0.00560 -0.00094 89 4XZ 0.00001 -0.00241 -0.00408 -0.00377 -0.00551 90 4YZ 0.00007 -0.00206 0.00025 0.00222 -0.00099 91 7 H 1S -0.00006 0.04142 -0.06953 0.04038 -0.08422 92 2S -0.00110 0.00820 -0.02149 0.01305 -0.04047 93 3PX 0.00008 0.00246 -0.00391 0.00124 -0.00241 94 3PY 0.00013 0.00406 -0.00556 0.00381 -0.00583 95 3PZ -0.00012 -0.00064 0.00097 -0.00067 0.00218 96 8 H 1S 0.00026 0.04231 -0.00174 0.07953 0.01001 97 2S 0.00052 0.00822 -0.00138 0.02336 0.00502 98 3PX -0.00001 0.00318 -0.00021 0.00469 0.00067 99 3PY 0.00001 0.00103 0.00102 0.00183 0.00198 100 3PZ 0.00005 -0.00353 0.00030 -0.00593 0.00052 101 9 H 1S 0.00025 0.04230 0.00260 0.07950 -0.01014 102 2S 0.00058 0.00823 0.00164 0.02335 -0.00507 103 3PX 0.00000 0.00318 0.00026 0.00469 -0.00067 104 3PY -0.00001 -0.00103 0.00100 -0.00185 0.00199 105 3PZ -0.00005 0.00353 0.00037 0.00593 0.00052 106 10 H 1S 0.00038 0.04709 0.06432 -0.03354 -0.09139 107 2S 0.00137 0.00893 0.01671 -0.00803 -0.04259 108 3PX -0.00007 0.00061 0.00086 -0.00181 -0.00231 109 3PY -0.00011 -0.00043 0.00065 0.00017 -0.00002 110 3PZ -0.00010 0.00508 0.00641 -0.00331 -0.00640 111 11 H 1S -0.00038 0.04710 0.06466 0.03284 0.09144 112 2S -0.00138 0.00893 0.01679 0.00785 0.04262 113 3PX -0.00007 -0.00061 -0.00088 -0.00180 -0.00231 114 3PY 0.00011 -0.00042 0.00066 -0.00017 0.00003 115 3PZ -0.00010 -0.00508 -0.00645 -0.00324 -0.00641 116 12 H 1S 0.00038 0.04713 -0.06461 -0.03282 0.09145 117 2S 0.00162 0.00893 -0.01677 -0.00784 0.04262 118 3PX -0.00008 0.00061 -0.00088 -0.00181 0.00232 119 3PY 0.00011 0.00042 0.00067 -0.00017 -0.00004 120 3PZ 0.00013 -0.00509 0.00644 0.00324 -0.00641 121 13 H 1S 0.00006 0.04142 -0.06996 -0.03963 0.08427 122 2S 0.00110 0.00821 -0.02163 -0.01282 0.04050 123 3PX 0.00008 -0.00246 0.00392 0.00120 -0.00242 124 3PY -0.00013 0.00406 -0.00561 -0.00375 0.00583 125 3PZ -0.00012 0.00063 -0.00097 -0.00065 0.00218 126 14 H 1S -0.00026 0.04231 -0.00261 -0.07951 -0.01016 127 2S -0.00052 0.00822 -0.00164 -0.02334 -0.00509 128 3PX -0.00001 -0.00317 0.00026 0.00468 0.00067 129 3PY -0.00001 0.00103 0.00100 -0.00185 -0.00199 130 3PZ 0.00005 0.00354 -0.00037 -0.00593 0.00051 131 15 H 1S -0.00025 0.04229 0.00173 -0.07953 0.00999 132 2S -0.00058 0.00823 0.00138 -0.02337 0.00500 133 3PX 0.00000 -0.00319 -0.00021 0.00471 -0.00067 134 3PY 0.00001 -0.00103 0.00102 0.00183 -0.00198 135 3PZ -0.00005 -0.00352 -0.00030 0.00592 0.00053 136 16 H 1S 0.00005 0.04140 0.06958 -0.04038 -0.08417 137 2S 0.00083 0.00820 0.02150 -0.01305 -0.04045 138 3PX 0.00007 -0.00246 -0.00391 0.00125 0.00241 139 3PY 0.00010 -0.00405 -0.00556 0.00381 0.00582 140 3PZ 0.00011 -0.00064 -0.00098 0.00067 0.00219 141 17 H 1S -0.00005 0.04141 0.07001 0.03962 0.08423 142 2S -0.00083 0.00820 0.02164 0.01281 0.04048 143 3PX 0.00007 0.00246 0.00392 0.00120 0.00241 144 3PY -0.00011 -0.00406 -0.00561 -0.00375 -0.00583 145 3PZ 0.00012 0.00064 0.00098 0.00066 0.00218 146 18 H 1S -0.00038 0.04712 -0.06427 0.03351 -0.09140 147 2S -0.00160 0.00893 -0.01669 0.00802 -0.04260 148 3PX -0.00008 -0.00061 0.00086 -0.00182 0.00232 149 3PY -0.00011 0.00042 0.00066 0.00016 0.00003 150 3PZ 0.00013 0.00509 -0.00641 0.00331 -0.00640 11 12 13 14 15 O O O O O Eigenvalues -- -0.59989 -0.51851 -0.47433 -0.46975 -0.42578 1 1 C 1S 0.05151 -0.06785 0.01264 0.00326 -0.00287 2 2S -0.10349 0.14090 -0.02788 -0.00799 0.00450 3 2PX -0.08829 -0.01122 0.09704 0.08238 -0.06512 4 2PY -0.07966 0.06221 -0.03776 -0.18274 -0.06317 5 2PZ 0.00246 0.10566 0.14839 -0.02696 0.12862 6 3S -0.10033 0.14581 -0.02439 -0.00125 0.01641 7 3PX -0.02621 -0.00573 0.04379 0.03666 -0.02994 8 3PY -0.02267 0.02603 -0.02162 -0.08004 -0.02553 9 3PZ -0.00119 0.03957 0.05594 -0.00539 0.06001 10 4XX 0.00191 -0.00809 0.00236 -0.00232 -0.00443 11 4YY 0.00670 -0.00291 -0.00238 -0.00001 0.00080 12 4ZZ -0.00036 -0.00021 0.00243 0.00004 0.00368 13 4XY 0.00566 -0.00675 0.00219 -0.00037 0.00287 14 4XZ 0.00491 0.00481 0.00011 -0.00237 -0.00139 15 4YZ 0.00279 -0.00114 -0.00304 0.00574 -0.00266 16 2 C 1S -0.10781 0.06135 0.00007 -0.00028 0.00001 17 2S 0.21691 -0.12643 -0.00014 0.00254 -0.00003 18 2PX -0.07998 0.08810 0.00012 0.17991 -0.00010 19 2PY 0.00014 0.00017 -0.13067 0.00001 -0.01239 20 2PZ 0.00003 -0.00008 0.13878 0.00007 0.25700 21 3S 0.20941 -0.13086 -0.00013 -0.00492 -0.00003 22 3PX -0.02494 0.02941 0.00005 0.06699 -0.00002 23 3PY 0.00004 0.00006 -0.05187 0.00001 -0.00947 24 3PZ 0.00001 -0.00005 0.06031 0.00003 0.10540 25 4XX -0.00555 0.00144 0.00000 0.00672 0.00000 26 4YY -0.00951 0.01042 0.00001 -0.00327 0.00000 27 4ZZ -0.00093 0.00004 0.00000 -0.00557 0.00000 28 4XY 0.00001 0.00001 -0.00186 0.00000 0.00424 29 4XZ 0.00000 0.00000 -0.00295 0.00000 -0.00740 30 4YZ -0.00242 0.00737 0.00001 0.00205 -0.00001 31 3 C 1S 0.05168 -0.06777 -0.01278 0.00328 0.00289 32 2S -0.10383 0.14073 0.02817 -0.00802 -0.00452 33 2PX -0.08813 -0.01088 -0.09723 0.08254 0.06493 34 2PY 0.07968 -0.06214 -0.03774 0.18278 -0.06341 35 2PZ -0.00249 -0.10597 0.14787 0.02699 0.12896 36 3S -0.10066 0.14566 0.02468 -0.00130 -0.01651 37 3PX -0.02615 -0.00557 -0.04388 0.03672 0.02984 38 3PY 0.02268 -0.02596 -0.02165 0.08005 -0.02565 39 3PZ 0.00119 -0.03967 0.05571 0.00540 0.06016 40 4XX 0.00192 -0.00806 -0.00238 -0.00233 0.00443 41 4YY 0.00671 -0.00292 0.00237 -0.00002 -0.00079 42 4ZZ -0.00037 -0.00022 -0.00243 0.00005 -0.00367 43 4XY -0.00566 0.00675 0.00221 0.00037 0.00287 44 4XZ -0.00490 -0.00482 0.00010 0.00237 -0.00137 45 4YZ 0.00278 -0.00114 0.00305 0.00574 0.00266 46 4 C 1S 0.05156 0.06779 0.01280 0.00328 0.00288 47 2S -0.10358 -0.14078 -0.02821 -0.00802 -0.00451 48 2PX 0.08828 -0.01087 -0.09708 -0.08249 -0.06517 49 2PY 0.07961 0.06208 0.03801 0.18281 -0.06344 50 2PZ 0.00244 -0.10608 0.14790 -0.02711 -0.12856 51 3S -0.10043 -0.14570 -0.02470 -0.00128 -0.01647 52 3PX 0.02620 -0.00557 -0.04382 -0.03671 -0.02996 53 3PY 0.02265 0.02596 0.02177 0.08008 -0.02567 54 3PZ -0.00120 -0.03972 0.05572 -0.00544 -0.05999 55 4XX 0.00192 0.00807 0.00239 -0.00233 0.00442 56 4YY 0.00670 0.00291 -0.00236 -0.00003 -0.00080 57 4ZZ -0.00037 0.00022 0.00242 0.00006 -0.00366 58 4XY 0.00566 0.00675 0.00221 -0.00037 -0.00287 59 4XZ -0.00492 0.00481 -0.00010 0.00236 -0.00138 60 4YZ -0.00279 -0.00115 0.00306 -0.00574 -0.00266 61 5 C 1S -0.10781 -0.06135 -0.00010 -0.00028 0.00001 62 2S 0.21691 0.12643 0.00022 0.00254 -0.00002 63 2PX 0.07998 0.08810 0.00032 -0.17991 -0.00008 64 2PY -0.00011 -0.00030 0.13067 0.00012 -0.01239 65 2PZ -0.00006 -0.00033 0.13878 -0.00011 -0.25700 66 3S 0.20941 0.13086 0.00019 -0.00492 0.00001 67 3PX 0.02494 0.02941 0.00016 -0.06699 -0.00003 68 3PY -0.00003 -0.00010 0.05187 0.00005 -0.00947 69 3PZ -0.00002 -0.00014 0.06031 -0.00007 -0.10540 70 4XX -0.00555 -0.00144 0.00002 0.00672 -0.00003 71 4YY -0.00951 -0.01042 -0.00002 -0.00327 0.00000 72 4ZZ -0.00093 -0.00004 -0.00002 -0.00557 0.00004 73 4XY 0.00000 0.00000 -0.00186 -0.00001 -0.00424 74 4XZ 0.00001 0.00001 0.00295 -0.00003 -0.00740 75 4YZ 0.00242 0.00737 0.00001 -0.00205 0.00001 76 6 C 1S 0.05164 0.06783 -0.01263 0.00326 -0.00288 77 2S -0.10374 -0.14085 0.02784 -0.00798 0.00451 78 2PX 0.08813 -0.01124 0.09718 -0.08242 0.06488 79 2PY -0.07972 -0.06227 0.03749 -0.18271 -0.06315 80 2PZ -0.00251 0.10556 0.14835 0.02685 -0.12902 81 3S -0.10057 -0.14576 0.02437 -0.00127 0.01645 82 3PX 0.02615 -0.00573 0.04385 -0.03667 0.02983 83 3PY -0.02269 -0.02603 0.02150 -0.08001 -0.02551 84 3PZ 0.00118 0.03953 0.05593 0.00535 -0.06017 85 4XX 0.00191 0.00808 -0.00236 -0.00232 -0.00443 86 4YY 0.00671 0.00292 0.00238 0.00000 0.00079 87 4ZZ -0.00036 0.00021 -0.00244 0.00003 0.00369 88 4XY -0.00566 -0.00675 0.00219 0.00038 -0.00287 89 4XZ 0.00489 -0.00482 -0.00011 -0.00237 -0.00139 90 4YZ -0.00278 -0.00113 -0.00303 -0.00574 0.00266 91 7 H 1S -0.05046 0.08001 0.07172 -0.11000 0.02466 92 2S -0.02351 0.04241 0.04819 -0.07725 0.02282 93 3PX -0.00365 0.00270 0.00048 -0.00221 0.00149 94 3PY -0.00218 0.00383 0.00339 -0.00299 0.00009 95 3PZ 0.00061 -0.00293 0.00216 0.00128 0.00227 96 8 H 1S 0.10511 -0.08089 0.07655 -0.06014 0.12193 97 2S 0.04699 -0.04762 0.05633 -0.04606 0.10216 98 3PX 0.00393 -0.00214 0.00340 0.00063 0.00463 99 3PY 0.00212 -0.00105 -0.00149 -0.00070 0.00161 100 3PZ -0.00657 0.00465 -0.00099 0.00289 -0.00040 101 9 H 1S 0.10512 -0.08078 -0.07676 -0.06018 -0.12190 102 2S 0.04700 -0.04756 -0.05647 -0.04609 -0.10211 103 3PX 0.00393 -0.00213 -0.00341 0.00063 -0.00463 104 3PY -0.00212 0.00105 -0.00149 0.00071 0.00161 105 3PZ 0.00657 -0.00465 -0.00101 -0.00289 -0.00040 106 10 H 1S -0.04538 -0.11014 -0.08297 -0.00822 0.06881 107 2S -0.01847 -0.06276 -0.06814 -0.01040 0.04696 108 3PX 0.00037 -0.00130 0.00134 -0.00153 0.00327 109 3PY -0.00123 -0.00120 0.00150 -0.00322 -0.00152 110 3PZ -0.00374 -0.00623 -0.00243 -0.00019 0.00155 111 11 H 1S -0.04529 0.11018 0.08298 -0.00818 0.06858 112 2S -0.01844 0.06277 0.06816 -0.01038 0.04678 113 3PX -0.00037 -0.00130 0.00134 0.00152 -0.00327 114 3PY -0.00123 0.00121 -0.00150 -0.00322 -0.00152 115 3PZ 0.00373 -0.00624 -0.00243 0.00018 -0.00154 116 12 H 1S -0.04532 -0.11033 0.08265 -0.00809 -0.06851 117 2S -0.01845 -0.06289 0.06796 -0.01033 -0.04669 118 3PX 0.00037 -0.00130 -0.00134 -0.00153 -0.00328 119 3PY 0.00124 0.00121 0.00150 0.00322 -0.00152 120 3PZ 0.00373 0.00624 -0.00241 0.00017 0.00154 121 13 H 1S -0.05033 -0.08005 -0.07174 -0.11002 0.02452 122 2S -0.02345 -0.04242 -0.04820 -0.07726 0.02270 123 3PX 0.00365 0.00270 0.00048 0.00221 -0.00149 124 3PY -0.00217 -0.00383 -0.00339 -0.00300 0.00008 125 3PZ -0.00061 -0.00293 0.00216 -0.00127 -0.00226 126 14 H 1S 0.10509 0.08094 -0.07657 -0.05999 0.12202 127 2S 0.04698 0.04766 -0.05636 -0.04596 0.10222 128 3PX -0.00392 -0.00213 0.00340 -0.00064 -0.00463 129 3PY 0.00213 0.00105 0.00149 -0.00070 0.00162 130 3PZ 0.00657 0.00466 -0.00100 -0.00289 0.00041 131 15 H 1S 0.10514 0.08073 0.07674 -0.06033 -0.12180 132 2S 0.04701 0.04752 0.05645 -0.04619 -0.10204 133 3PX -0.00395 -0.00214 -0.00341 -0.00062 0.00464 134 3PY -0.00212 -0.00105 0.00149 0.00071 0.00160 135 3PZ -0.00656 -0.00465 -0.00100 0.00290 0.00039 136 16 H 1S -0.05044 -0.08016 0.07160 -0.10988 -0.02465 137 2S -0.02349 -0.04248 0.04815 -0.07717 -0.02282 138 3PX 0.00365 0.00270 -0.00047 0.00221 0.00149 139 3PY 0.00218 0.00383 -0.00339 0.00299 0.00010 140 3PZ 0.00062 0.00294 0.00216 0.00128 -0.00227 141 17 H 1S -0.05030 0.08019 -0.07163 -0.10990 -0.02452 142 2S -0.02344 0.04249 -0.04816 -0.07718 -0.02271 143 3PX -0.00365 0.00270 -0.00048 -0.00221 -0.00149 144 3PY 0.00217 -0.00384 0.00339 0.00299 0.00009 145 3PZ -0.00061 0.00293 0.00216 -0.00128 0.00226 146 18 H 1S -0.04542 0.11029 -0.08264 -0.00813 -0.06874 147 2S -0.01848 0.06288 -0.06794 -0.01035 -0.04687 148 3PX -0.00036 -0.00130 -0.00134 0.00153 0.00328 149 3PY 0.00123 -0.00121 -0.00149 0.00322 -0.00152 150 3PZ -0.00374 0.00624 -0.00241 -0.00018 -0.00155 16 17 18 19 20 O O O O O Eigenvalues -- -0.39459 -0.36927 -0.36163 -0.35774 -0.35039 1 1 C 1S 0.01651 -0.02052 -0.01182 -0.00717 0.00669 2 2S -0.03338 0.04269 0.02993 0.01652 -0.01522 3 2PX 0.11084 0.21787 0.00292 -0.14199 -0.05967 4 2PY -0.05730 -0.14816 -0.18398 -0.17550 -0.03533 5 2PZ 0.17426 -0.03187 -0.00979 -0.02708 0.23415 6 3S -0.05707 0.08882 0.02199 0.02537 -0.02627 7 3PX 0.04567 0.07427 0.00725 -0.07401 -0.03385 8 3PY -0.01497 -0.06652 -0.05537 -0.08082 -0.01668 9 3PZ 0.08632 -0.02287 -0.00394 -0.02061 0.10372 10 4XX 0.00546 0.00182 -0.00624 0.00369 -0.00872 11 4YY -0.00727 -0.01100 0.00349 -0.00132 -0.00400 12 4ZZ 0.00572 0.00533 0.00098 -0.00346 0.01579 13 4XY 0.00613 0.00310 0.01132 0.00303 0.00022 14 4XZ 0.00298 -0.00657 0.00017 0.00538 0.00380 15 4YZ 0.00021 0.00345 0.00313 0.00512 -0.00048 16 2 C 1S -0.01595 -0.00002 -0.02726 0.00007 0.01231 17 2S 0.03067 0.00004 0.05560 -0.00015 -0.02601 18 2PX -0.12071 0.00006 0.28326 -0.00031 -0.01525 19 2PY 0.00004 -0.02418 0.00035 0.28965 -0.00103 20 2PZ 0.00018 -0.00143 0.00028 -0.01745 -0.00061 21 3S 0.06188 0.00009 0.12645 -0.00031 -0.04937 22 3PX -0.04816 0.00002 0.14496 -0.00012 0.00717 23 3PY 0.00004 -0.04483 0.00016 0.12658 -0.00044 24 3PZ 0.00008 -0.01791 0.00013 -0.00814 -0.00026 25 4XX 0.00245 0.00000 0.00057 -0.00001 -0.00276 26 4YY -0.01229 -0.00001 0.00210 -0.00001 -0.00324 27 4ZZ 0.00807 0.00000 -0.00816 0.00003 0.00765 28 4XY 0.00000 0.00782 0.00001 0.00706 -0.00004 29 4XZ -0.00001 0.00017 0.00000 0.00853 0.00000 30 4YZ 0.00181 0.00001 0.00723 0.00002 0.00816 31 3 C 1S 0.01649 0.02051 -0.01182 0.00721 0.00667 32 2S -0.03335 -0.04266 0.02992 -0.01663 -0.01516 33 2PX 0.11125 -0.21772 0.00357 0.14151 -0.06084 34 2PY 0.05728 -0.14790 0.18355 -0.17572 0.03672 35 2PZ -0.17399 -0.03207 0.00961 -0.02857 -0.23378 36 3S -0.05702 -0.08882 0.02204 -0.02547 -0.02625 37 3PX 0.04584 -0.07419 0.00761 0.07373 -0.03456 38 3PY 0.01501 -0.06646 0.05519 -0.08088 0.01734 39 3PZ -0.08618 -0.02297 0.00384 -0.02128 -0.10353 40 4XX 0.00547 -0.00181 -0.00626 -0.00374 -0.00869 41 4YY -0.00728 0.01099 0.00348 0.00129 -0.00398 42 4ZZ 0.00571 -0.00534 0.00100 0.00356 0.01574 43 4XY -0.00612 0.00309 -0.01131 0.00307 -0.00026 44 4XZ -0.00298 -0.00656 -0.00017 0.00535 -0.00384 45 4YZ 0.00021 -0.00345 0.00311 -0.00513 -0.00047 46 4 C 1S -0.01650 0.02050 0.01184 0.00717 0.00665 47 2S 0.03336 -0.04266 -0.02995 -0.01655 -0.01513 48 2PX 0.11104 0.21778 0.00307 -0.14144 0.06050 49 2PY -0.05725 -0.14804 -0.18398 -0.17519 0.03648 50 2PZ -0.17419 0.03199 0.00964 0.02848 0.23419 51 3S 0.05702 -0.08871 -0.02212 -0.02538 -0.02610 52 3PX 0.04576 0.07420 0.00734 -0.07371 0.03433 53 3PY -0.01500 -0.06641 -0.05538 -0.08065 0.01720 54 3PZ -0.08632 0.02292 0.00386 0.02123 0.10368 55 4XX -0.00547 -0.00181 0.00625 -0.00376 -0.00870 56 4YY 0.00727 0.01101 -0.00347 0.00132 -0.00400 57 4ZZ -0.00572 -0.00536 -0.00100 0.00354 0.01577 58 4XY -0.00611 -0.00310 -0.01132 -0.00304 0.00022 59 4XZ 0.00299 -0.00655 0.00019 0.00536 -0.00387 60 4YZ 0.00018 0.00343 0.00313 0.00513 0.00047 61 5 C 1S 0.01595 0.00000 0.02726 0.00001 0.01231 62 2S -0.03067 0.00002 -0.05560 -0.00001 -0.02601 63 2PX -0.12071 -0.00014 0.28326 -0.00028 0.01525 64 2PY -0.00029 -0.02418 0.00014 0.28965 -0.00060 65 2PZ -0.00017 0.00143 0.00014 0.01745 -0.00078 66 3S -0.06188 -0.00007 -0.12645 -0.00006 -0.04937 67 3PX -0.04816 0.00000 0.14496 -0.00019 -0.00717 68 3PY -0.00013 -0.04483 -0.00001 0.12658 -0.00022 69 3PZ -0.00006 0.01791 0.00001 0.00814 -0.00032 70 4XX -0.00245 -0.00001 -0.00057 0.00000 -0.00276 71 4YY 0.01229 0.00001 -0.00210 0.00002 -0.00324 72 4ZZ -0.00807 0.00000 0.00816 -0.00002 0.00765 73 4XY 0.00002 -0.00782 0.00001 -0.00706 -0.00001 74 4XZ -0.00003 0.00017 0.00006 0.00853 -0.00006 75 4YZ 0.00181 -0.00001 0.00723 -0.00004 -0.00816 76 6 C 1S -0.01650 -0.02053 0.01181 -0.00720 0.00671 77 2S 0.03336 0.04269 -0.02990 0.01660 -0.01525 78 2PX 0.11104 -0.21782 0.00341 0.14207 0.06000 79 2PY 0.05734 -0.14802 0.18354 -0.17602 -0.03557 80 2PZ 0.17405 0.03195 -0.00976 0.02717 -0.23375 81 3S 0.05707 0.08892 -0.02191 0.02547 -0.02642 82 3PX 0.04575 -0.07426 0.00752 0.07403 0.03408 83 3PY 0.01499 -0.06657 0.05518 -0.08105 -0.01682 84 3PZ 0.08618 0.02291 -0.00392 0.02066 -0.10357 85 4XX -0.00547 0.00182 0.00625 0.00368 -0.00872 86 4YY 0.00728 -0.01098 -0.00350 -0.00129 -0.00398 87 4ZZ -0.00571 0.00532 -0.00097 -0.00348 0.01577 88 4XY 0.00614 -0.00309 0.01130 -0.00307 -0.00025 89 4XZ -0.00297 -0.00658 -0.00014 0.00536 0.00377 90 4YZ 0.00024 -0.00346 0.00312 -0.00513 0.00047 91 7 H 1S -0.10558 0.13549 -0.09472 0.04087 -0.03798 92 2S -0.09194 0.14183 -0.10220 0.04364 -0.03956 93 3PX -0.00121 -0.00036 -0.00143 0.00502 -0.00188 94 3PY -0.00364 0.00344 -0.00131 -0.00194 -0.00088 95 3PZ -0.00221 -0.00156 0.00122 -0.00072 -0.00423 96 8 H 1S 0.06285 0.00500 -0.08662 -0.05640 -0.00439 97 2S 0.04787 0.00893 -0.08919 -0.05446 0.01088 98 3PX -0.00044 0.00005 0.00233 -0.00168 -0.00004 99 3PY 0.00208 -0.00098 -0.00066 0.00492 0.00129 100 3PZ -0.00254 -0.00011 0.00371 0.00190 0.00104 101 9 H 1S 0.06268 -0.00501 -0.08678 0.05653 -0.00408 102 2S 0.04771 -0.00896 -0.08934 0.05470 0.01118 103 3PX -0.00044 -0.00005 0.00233 0.00167 -0.00003 104 3PY -0.00208 -0.00098 0.00068 0.00491 -0.00133 105 3PZ 0.00254 -0.00011 -0.00371 0.00190 -0.00105 106 10 H 1S -0.10400 0.03001 -0.00842 -0.02611 0.15404 107 2S -0.08658 0.02255 -0.00346 -0.02086 0.16593 108 3PX 0.00156 -0.00381 -0.00013 0.00156 0.00280 109 3PY 0.00077 -0.00265 0.00360 -0.00307 -0.00147 110 3PZ -0.00262 0.00204 -0.00067 -0.00075 0.00265 111 11 H 1S 0.10411 0.03015 0.00848 -0.02595 0.15443 112 2S 0.08663 0.02267 0.00352 -0.02072 0.16628 113 3PX 0.00156 0.00381 -0.00014 -0.00156 -0.00279 114 3PY -0.00076 -0.00265 -0.00361 -0.00307 -0.00146 115 3PZ -0.00262 -0.00205 -0.00068 0.00074 -0.00266 116 12 H 1S -0.10418 -0.03030 -0.00876 0.02680 0.15438 117 2S -0.08665 -0.02281 -0.00376 0.02159 0.16626 118 3PX 0.00155 0.00381 -0.00014 -0.00153 0.00281 119 3PY -0.00075 -0.00265 -0.00361 -0.00306 0.00147 120 3PZ 0.00263 0.00206 0.00069 -0.00076 -0.00266 121 13 H 1S 0.10543 0.13561 0.09483 0.04074 -0.03788 122 2S 0.09180 0.14197 0.10233 0.04350 -0.03947 123 3PX -0.00121 0.00036 -0.00144 -0.00502 0.00187 124 3PY 0.00364 0.00344 0.00131 -0.00194 -0.00088 125 3PZ -0.00222 0.00155 0.00122 0.00072 0.00424 126 14 H 1S -0.06253 0.00496 0.08633 -0.05670 -0.00370 127 2S -0.04757 0.00888 0.08889 -0.05475 0.01159 128 3PX -0.00045 -0.00005 0.00235 0.00167 0.00002 129 3PY -0.00209 -0.00097 0.00067 0.00492 0.00131 130 3PZ -0.00254 0.00011 0.00370 -0.00191 -0.00104 131 15 H 1S -0.06300 -0.00506 0.08707 0.05622 -0.00477 132 2S -0.04801 -0.00901 0.08964 0.05441 0.01047 133 3PX -0.00042 0.00005 0.00231 -0.00168 0.00005 134 3PY 0.00208 -0.00098 -0.00067 0.00492 -0.00132 135 3PZ 0.00254 0.00011 -0.00371 -0.00188 0.00105 136 16 H 1S 0.10571 -0.13552 0.09462 -0.04098 -0.03787 137 2S 0.09207 -0.14185 0.10210 -0.04375 -0.03940 138 3PX -0.00122 -0.00036 -0.00143 0.00503 0.00185 139 3PY -0.00364 0.00343 -0.00131 -0.00194 0.00090 140 3PZ 0.00220 0.00157 -0.00123 0.00070 -0.00423 141 17 H 1S -0.10556 -0.13565 -0.09473 -0.04085 -0.03776 142 2S -0.09193 -0.14199 -0.10223 -0.04361 -0.03930 143 3PX -0.00122 0.00036 -0.00144 -0.00503 -0.00185 144 3PY 0.00364 0.00344 0.00131 -0.00194 0.00090 145 3PZ 0.00221 -0.00156 -0.00123 -0.00070 0.00424 146 18 H 1S 0.10407 -0.03016 0.00871 0.02695 0.15399 147 2S 0.08661 -0.02270 0.00371 0.02173 0.16591 148 3PX 0.00156 -0.00381 -0.00013 0.00153 -0.00281 149 3PY 0.00076 -0.00265 0.00360 -0.00307 0.00148 150 3PZ 0.00263 -0.00205 0.00069 0.00076 0.00265 21 22 23 24 25 O O O O V Eigenvalues -- -0.34277 -0.29303 -0.29204 -0.29197 0.08000 1 1 C 1S 0.00398 -0.00832 -0.00126 -0.01086 -0.05632 2 2S -0.00418 0.01780 0.00595 0.02665 0.07734 3 2PX -0.08216 -0.00907 0.25276 -0.00551 -0.02139 4 2PY -0.06018 -0.21697 0.03252 -0.00900 0.05268 5 2PZ -0.10528 0.00579 -0.02963 -0.20606 0.07238 6 3S -0.03246 0.04348 -0.00845 0.04352 0.78779 7 3PX -0.06103 0.00481 0.12253 0.00211 -0.06062 8 3PY -0.03635 -0.10475 0.02487 -0.00012 0.12890 9 3PZ -0.03919 -0.00804 -0.02241 -0.08402 0.27360 10 4XX 0.00145 0.00204 0.00511 0.00908 -0.00093 11 4YY 0.00457 -0.00675 -0.01216 0.00642 -0.01079 12 4ZZ -0.00564 0.00203 0.00645 -0.01743 -0.00322 13 4XY 0.00505 0.01531 0.00270 0.00119 0.00677 14 4XZ -0.00666 0.00289 -0.00699 -0.00563 -0.00473 15 4YZ -0.00405 0.00168 -0.00264 -0.00267 0.00152 16 2 C 1S 0.00006 0.00013 0.01448 -0.00166 -0.03592 17 2S -0.00010 -0.00033 -0.03731 0.00427 0.05669 18 2PX -0.00026 -0.00198 -0.22414 0.02560 -0.11148 19 2PY 0.06052 0.25483 0.00048 0.02386 0.00007 20 2PZ 0.27638 -0.02741 0.02047 0.17703 0.00003 21 3S -0.00032 -0.00041 -0.04876 0.00566 0.50686 22 3PX -0.00013 -0.00081 -0.09259 0.01059 -0.34710 23 3PY 0.02252 0.12428 0.00146 0.02258 -0.00008 24 3PZ 0.11507 0.00623 0.00941 0.08277 0.00025 25 4XX 0.00000 0.00009 0.00944 -0.00108 -0.00469 26 4YY -0.00001 -0.00014 -0.01484 0.00169 0.00211 27 4ZZ 0.00002 0.00008 0.00852 -0.00098 -0.00668 28 4XY 0.00856 0.00757 0.00086 0.00811 0.00000 29 4XZ -0.01509 0.01177 -0.00171 -0.01400 0.00000 30 4YZ 0.00002 -0.00008 -0.00899 0.00102 0.00896 31 3 C 1S -0.00395 0.00834 0.00107 0.01091 -0.05627 32 2S 0.00407 -0.01777 0.00010 -0.02738 0.07728 33 2PX 0.08182 0.01356 0.24736 -0.05150 -0.02145 34 2PY -0.06032 -0.21752 -0.02991 -0.00192 -0.05260 35 2PZ -0.10638 0.00601 -0.01761 -0.20723 -0.07249 36 3S 0.03247 -0.04384 -0.01723 -0.04077 0.78698 37 3PX 0.06081 -0.00262 0.11904 -0.02964 -0.06065 38 3PY -0.03629 -0.10515 -0.02246 0.00523 -0.12886 39 3PZ -0.03964 -0.00775 0.00305 -0.08683 -0.27399 40 4XX -0.00148 -0.00196 0.00295 -0.00998 -0.00094 41 4YY -0.00459 0.00651 -0.01342 -0.00348 -0.01079 42 4ZZ 0.00570 -0.00188 0.01027 0.01550 -0.00319 43 4XY 0.00508 0.01526 -0.00265 0.00180 -0.00676 44 4XZ -0.00668 0.00300 0.00548 -0.00708 0.00472 45 4YZ 0.00405 -0.00171 -0.00195 0.00319 0.00152 46 4 C 1S 0.00396 -0.00832 0.00123 0.01089 -0.05630 47 2S -0.00410 0.01778 -0.00024 -0.02737 0.07731 48 2PX 0.08231 0.00893 -0.24757 0.05146 0.02139 49 2PY 0.06058 0.21688 -0.03387 -0.00148 -0.05249 50 2PZ -0.10530 0.00583 0.01750 0.20733 0.07246 51 3S -0.03248 0.04347 -0.01809 -0.04066 0.78747 52 3PX 0.06110 -0.00487 -0.11894 0.02958 0.06031 53 3PY 0.03642 0.10468 -0.02435 0.00543 -0.12826 54 3PZ -0.03915 -0.00805 -0.00288 0.08683 0.27388 55 4XX 0.00145 0.00204 0.00292 -0.00998 -0.00095 56 4YY 0.00457 -0.00678 -0.01329 -0.00350 -0.01080 57 4ZZ -0.00564 0.00206 0.01023 0.01551 -0.00319 58 4XY 0.00509 0.01530 0.00236 -0.00178 0.00676 59 4XZ 0.00665 -0.00291 0.00554 -0.00709 0.00471 60 4YZ 0.00402 -0.00166 0.00200 -0.00317 -0.00151 61 5 C 1S 0.00000 0.00015 0.01448 -0.00163 -0.03592 62 2S 0.00000 -0.00039 -0.03732 0.00421 0.05669 63 2PX -0.00025 0.00214 0.22415 -0.02552 0.11148 64 2PY -0.06052 -0.25483 0.00513 0.02331 0.00001 65 2PZ 0.27638 -0.02740 -0.01992 -0.17710 -0.00026 66 3S 0.00003 -0.00054 -0.04877 0.00550 0.50686 67 3PX -0.00020 0.00091 0.09259 -0.01057 0.34709 68 3PY -0.02253 -0.12428 0.00376 0.02231 -0.00028 69 3PZ 0.11507 0.00623 -0.00953 -0.08276 -0.00094 70 4XX 0.00004 0.00008 0.00943 -0.00111 -0.00469 71 4YY 0.00000 -0.00017 -0.01484 0.00169 0.00211 72 4ZZ -0.00004 0.00012 0.00852 -0.00092 -0.00668 73 4XY 0.00856 0.00757 -0.00100 -0.00809 0.00001 74 4XZ 0.01509 -0.01176 -0.00145 -0.01403 -0.00003 75 4YZ -0.00007 0.00010 0.00899 -0.00098 -0.00896 76 6 C 1S -0.00398 0.00835 -0.00143 -0.01083 -0.05628 77 2S 0.00415 -0.01779 0.00629 0.02658 0.07731 78 2PX -0.08169 -0.01369 -0.25257 0.00543 0.02145 79 2PY 0.05992 0.21761 0.02856 -0.00850 0.05279 80 2PZ -0.10637 0.00594 0.02950 0.20599 -0.07241 81 3S 0.03246 -0.04385 -0.00759 0.04343 0.78730 82 3PX -0.06075 0.00257 -0.12263 -0.00214 0.06096 83 3PY 0.03623 0.10522 0.02298 0.00012 0.12949 84 3PZ -0.03967 -0.00775 0.02258 0.08398 -0.27371 85 4XX -0.00149 -0.00197 0.00515 0.00907 -0.00093 86 4YY -0.00459 0.00649 -0.01229 0.00643 -0.01077 87 4ZZ 0.00570 -0.00185 0.00649 -0.01743 -0.00322 88 4XY 0.00504 0.01527 -0.00299 -0.00114 -0.00677 89 4XZ 0.00668 -0.00298 -0.00694 -0.00564 -0.00475 90 4YZ -0.00407 0.00173 0.00259 0.00270 -0.00153 91 7 H 1S -0.00145 0.13380 -0.08656 -0.02182 -0.03473 92 2S -0.00254 0.14768 -0.09845 -0.01700 -0.51383 93 3PX 0.00061 0.00338 0.00271 -0.00133 0.00090 94 3PY -0.00091 0.00052 -0.00335 -0.00068 0.00238 95 3PZ -0.00237 -0.00154 0.00068 -0.00414 -0.00225 96 8 H 1S 0.14299 -0.06405 0.10311 0.09734 -0.01400 97 2S 0.14350 -0.07654 0.12624 0.11117 -0.46192 98 3PX 0.00403 -0.00174 -0.00212 0.00289 -0.00213 99 3PY 0.00304 0.00384 0.00122 0.00089 0.00354 100 3PZ -0.00010 0.00164 -0.00355 0.00012 -0.00261 101 9 H 1S -0.14289 0.06568 0.07735 -0.11793 -0.01394 102 2S -0.14331 0.07855 0.09655 -0.13661 -0.46155 103 3PX -0.00403 0.00170 -0.00275 -0.00234 -0.00212 104 3PY 0.00303 0.00382 -0.00105 0.00115 -0.00354 105 3PZ -0.00010 0.00170 0.00346 -0.00068 0.00261 106 10 H 1S 0.08785 -0.01825 0.02357 -0.15121 0.00594 107 2S 0.08040 -0.02305 0.03786 -0.18100 -0.52919 108 3PX -0.00112 -0.00006 -0.00456 -0.00103 0.00363 109 3PY 0.00184 0.00453 -0.00026 -0.00121 0.00451 110 3PZ 0.00247 -0.00049 0.00122 -0.00266 0.00084 111 11 H 1S -0.08711 0.01914 0.02317 -0.15120 0.00596 112 2S -0.07964 0.02435 0.03738 -0.18096 -0.52896 113 3PX -0.00114 0.00002 0.00456 0.00103 -0.00362 114 3PY -0.00185 -0.00453 -0.00018 -0.00122 0.00451 115 3PZ 0.00245 -0.00052 -0.00121 0.00266 -0.00085 116 12 H 1S -0.08708 0.01938 0.05673 0.14195 0.00606 117 2S -0.07962 0.02461 0.07729 0.16780 -0.52858 118 3PX 0.00113 -0.00002 -0.00421 0.00204 0.00362 119 3PY 0.00186 0.00453 -0.00011 -0.00124 -0.00452 120 3PZ 0.00245 -0.00053 -0.00178 -0.00232 -0.00084 121 13 H 1S 0.00121 -0.13536 -0.08403 -0.02202 -0.03474 122 2S 0.00229 -0.14947 -0.09563 -0.01722 -0.51372 123 3PX 0.00063 0.00333 -0.00278 0.00134 -0.00090 124 3PY 0.00090 -0.00058 -0.00334 -0.00068 0.00239 125 3PZ -0.00235 -0.00156 -0.00065 0.00415 0.00224 126 14 H 1S -0.14319 0.06583 0.10165 0.09764 -0.01396 127 2S -0.14361 0.07871 0.12453 0.11156 -0.46188 128 3PX 0.00402 -0.00169 0.00217 -0.00289 0.00214 129 3PY -0.00304 -0.00382 0.00129 0.00088 0.00355 130 3PZ -0.00012 0.00171 0.00351 -0.00011 0.00261 131 15 H 1S 0.14269 -0.06388 0.07884 -0.11797 -0.01398 132 2S 0.14320 -0.07636 0.09830 -0.13662 -0.46159 133 3PX -0.00404 0.00174 0.00271 0.00235 0.00211 134 3PY -0.00304 -0.00385 -0.00098 0.00114 -0.00353 135 3PZ -0.00008 0.00163 -0.00350 0.00068 -0.00261 136 16 H 1S -0.00173 0.13373 -0.07945 0.04098 -0.03475 137 2S -0.00287 0.14759 -0.09214 0.03899 -0.51426 138 3PX -0.00060 -0.00338 -0.00294 -0.00070 -0.00091 139 3PY 0.00091 -0.00051 0.00311 -0.00143 -0.00237 140 3PZ -0.00237 -0.00155 0.00160 0.00388 -0.00225 141 17 H 1S 0.00150 -0.13529 -0.07694 0.04059 -0.03476 142 2S 0.00261 -0.14938 -0.08934 0.03855 -0.51415 143 3PX -0.00062 -0.00333 0.00300 0.00069 0.00091 144 3PY -0.00091 0.00058 0.00310 -0.00142 -0.00238 145 3PZ -0.00235 -0.00157 -0.00157 -0.00389 0.00225 146 18 H 1S 0.08782 -0.01851 0.05712 0.14187 0.00603 147 2S 0.08038 -0.02333 0.07777 0.16772 -0.52880 148 3PX 0.00111 0.00006 0.00421 -0.00203 -0.00363 149 3PY -0.00186 -0.00453 -0.00003 -0.00124 -0.00451 150 3PZ 0.00247 -0.00050 0.00179 0.00231 0.00084 26 27 28 29 30 V V V V V Eigenvalues -- 0.10961 0.13326 0.14788 0.15213 0.15728 1 1 C 1S -0.01882 -0.01956 -0.07187 -0.04694 -0.03827 2 2S 0.00584 0.02033 0.07672 0.03391 0.05383 3 2PX 0.04616 -0.03205 -0.00520 -0.08526 0.00914 4 2PY -0.04419 0.06479 0.07254 0.16996 -0.03035 5 2PZ 0.12507 0.01321 0.05008 0.02744 0.11133 6 3S 0.38268 0.41150 1.22250 1.00617 0.56825 7 3PX 0.20970 0.16791 -0.01196 -0.36530 0.01607 8 3PY -0.17465 0.26597 0.38336 0.32986 -0.10241 9 3PZ 0.22870 0.01699 0.15207 0.05064 0.26174 10 4XX 0.00558 0.00686 -0.01019 -0.00390 -0.00566 11 4YY 0.00192 -0.00123 -0.00548 -0.00343 0.00536 12 4ZZ -0.01494 -0.01017 -0.00256 -0.00604 -0.01023 13 4XY -0.00239 -0.00013 0.00382 0.00272 -0.00094 14 4XZ 0.00241 0.00127 0.00273 0.00052 -0.00812 15 4YZ -0.00892 0.00287 0.01030 -0.00016 -0.00636 16 2 C 1S -0.00014 -0.08179 0.00038 0.00012 0.00234 17 2S 0.00014 0.08115 -0.00048 -0.00011 -0.00273 18 2PX -0.00022 -0.17387 0.00003 0.00007 -0.00097 19 2PY -0.04575 0.00014 0.01857 0.03507 -0.10703 20 2PZ 0.16721 -0.00047 -0.05023 -0.08983 0.17401 21 3S 0.00236 1.48964 -0.00557 -0.00154 -0.03187 22 3PX -0.00067 -0.52089 -0.00037 -0.00042 -0.01178 23 3PY -0.10925 0.00041 -0.10902 -0.21405 -0.39870 24 3PZ 0.40038 -0.00155 -0.31176 -0.29252 0.51936 25 4XX -0.00002 -0.00667 0.00010 0.00005 0.00095 26 4YY 0.00000 -0.00225 -0.00002 -0.00001 -0.00027 27 4ZZ -0.00002 -0.01257 0.00002 0.00001 0.00015 28 4XY -0.00520 0.00001 0.01157 -0.00582 0.00031 29 4XZ 0.01207 -0.00004 -0.00899 -0.00054 0.01717 30 4YZ 0.00001 0.00393 0.00002 0.00000 0.00024 31 3 C 1S 0.01875 -0.01958 0.07181 0.04692 0.03693 32 2S -0.00568 0.02031 -0.07681 -0.03396 -0.05368 33 2PX -0.04630 -0.03172 0.00531 0.08553 -0.00478 34 2PY -0.04427 -0.06441 0.07352 0.17039 -0.02088 35 2PZ 0.12492 -0.01339 0.04941 0.02717 0.10138 36 3S -0.38192 0.41199 -1.22088 -1.00550 -0.53770 37 3PX -0.20937 0.16947 0.01172 0.36608 -0.00345 38 3PY -0.17539 -0.26442 0.38682 0.33110 -0.06900 39 3PZ 0.22826 -0.01668 0.14896 0.04937 0.22224 40 4XX -0.00556 0.00689 0.01012 0.00388 0.00528 41 4YY -0.00193 -0.00120 0.00548 0.00346 -0.00506 42 4ZZ 0.01490 -0.01025 0.00263 0.00603 0.01006 43 4XY -0.00241 0.00014 0.00392 0.00277 0.00007 44 4XZ 0.00238 -0.00126 0.00282 0.00053 -0.00751 45 4YZ 0.00892 0.00280 -0.01027 0.00017 0.00669 46 4 C 1S -0.01878 0.01953 -0.07197 0.04688 0.03690 47 2S 0.00571 -0.02024 0.07687 -0.03396 -0.05365 48 2PX -0.04619 -0.03171 0.00478 -0.08542 0.00433 49 2PY 0.04429 0.06439 -0.07261 0.17039 -0.02068 50 2PZ 0.12480 -0.01337 0.05059 -0.02720 -0.10107 51 3S 0.38234 -0.41132 1.22420 -1.00459 -0.53734 52 3PX -0.20912 0.16958 0.01021 -0.36590 0.00231 53 3PY 0.17555 0.26433 -0.38365 0.33153 -0.06818 54 3PZ 0.22789 -0.01668 0.15365 -0.04940 -0.22144 55 4XX 0.00556 -0.00689 -0.01017 0.00387 0.00528 56 4YY 0.00193 0.00121 -0.00546 0.00345 -0.00505 57 4ZZ -0.01491 0.01023 -0.00264 0.00603 0.01003 58 4XY -0.00239 0.00015 0.00382 -0.00276 -0.00008 59 4XZ -0.00238 0.00128 -0.00276 0.00054 -0.00754 60 4YZ 0.00891 0.00282 -0.01030 -0.00017 -0.00669 61 5 C 1S 0.00017 0.08179 0.00011 0.00018 0.00238 62 2S -0.00011 -0.08115 -0.00010 -0.00013 -0.00266 63 2PX -0.00009 -0.17387 -0.00010 0.00002 0.00016 64 2PY 0.04575 0.00005 -0.01857 0.03507 -0.10703 65 2PZ 0.16721 -0.00011 -0.05024 0.08984 -0.17400 66 3S -0.00317 -1.48964 -0.00132 -0.00293 -0.03334 67 3PX -0.00007 -0.52089 0.00055 0.00073 0.00995 68 3PY 0.10926 0.00044 0.10900 -0.21407 -0.39880 69 3PZ 0.40039 -0.00032 -0.31177 0.29254 -0.51931 70 4XX -0.00001 0.00667 0.00012 0.00007 0.00101 71 4YY 0.00001 0.00225 -0.00006 0.00000 -0.00026 72 4ZZ 0.00006 0.01257 0.00001 0.00001 0.00011 73 4XY -0.00520 0.00001 0.01157 0.00582 -0.00031 74 4XZ -0.01207 0.00003 0.00899 -0.00054 0.01717 75 4YZ 0.00002 0.00393 -0.00005 -0.00001 -0.00025 76 6 C 1S 0.01880 0.01960 0.07170 -0.04699 -0.03836 77 2S -0.00581 -0.02040 -0.07665 0.03392 0.05392 78 2PX 0.04626 -0.03205 -0.00572 0.08537 -0.00958 79 2PY 0.04417 -0.06480 -0.07341 0.16996 -0.03047 80 2PZ 0.12519 0.01324 0.04889 -0.02742 -0.11167 81 3S -0.38227 -0.41217 -1.21902 1.00731 0.56962 82 3PX 0.20994 0.16779 -0.01343 0.36549 -0.01719 83 3PY 0.17448 -0.26605 -0.38648 0.32949 -0.10283 84 3PZ 0.22907 0.01699 0.14736 -0.05062 -0.26259 85 4XX -0.00558 -0.00686 0.01015 -0.00391 -0.00567 86 4YY -0.00192 0.00122 0.00550 -0.00344 0.00537 87 4ZZ 0.01493 0.01020 0.00255 -0.00604 -0.01025 88 4XY -0.00241 -0.00012 0.00392 -0.00273 0.00095 89 4XZ -0.00241 -0.00125 -0.00279 0.00051 -0.00810 90 4YZ -0.00893 0.00285 0.01026 0.00016 0.00636 91 7 H 1S -0.03254 0.00984 0.03454 0.01570 -0.02836 92 2S -0.29469 -0.31440 0.78040 0.96928 0.01671 93 3PX 0.00135 -0.00162 -0.00262 -0.00173 -0.00089 94 3PY -0.00047 0.00108 -0.00015 -0.00039 0.00003 95 3PZ -0.00024 -0.00344 0.00296 0.00263 0.00208 96 8 H 1S -0.03889 -0.02379 0.04285 -0.00420 -0.07162 97 2S -0.55787 -0.91799 0.29044 0.24475 -0.75827 98 3PX 0.00123 -0.00148 -0.00316 -0.00040 0.00386 99 3PY -0.00048 0.00110 -0.00227 0.00066 -0.00328 100 3PZ -0.00093 -0.00380 -0.00179 0.00041 -0.00042 101 9 H 1S 0.03879 -0.02406 -0.04272 0.00425 0.07248 102 2S 0.55523 -0.92156 -0.28596 -0.24360 0.77551 103 3PX -0.00124 -0.00147 0.00310 0.00037 -0.00443 104 3PY -0.00048 -0.00110 -0.00229 0.00066 -0.00344 105 3PZ -0.00091 0.00380 -0.00180 0.00040 -0.00046 106 10 H 1S 0.05255 0.03082 0.00222 -0.00191 -0.03704 107 2S 0.68122 0.19637 0.58881 -0.30619 -0.64592 108 3PX 0.00229 0.00414 -0.00047 0.00034 0.00343 109 3PY 0.00189 -0.00153 -0.00663 0.00020 -0.00361 110 3PZ -0.00250 -0.00216 -0.00219 0.00120 0.00324 111 11 H 1S -0.05256 -0.03072 -0.00249 -0.00190 -0.03693 112 2S -0.68101 -0.19565 -0.59526 -0.30554 -0.64399 113 3PX 0.00229 0.00414 -0.00051 -0.00033 -0.00344 114 3PY -0.00188 0.00153 0.00664 0.00020 -0.00362 115 3PZ -0.00250 -0.00215 -0.00218 -0.00120 -0.00323 116 12 H 1S -0.05244 0.03086 -0.00285 0.00180 0.03477 117 2S -0.68012 0.19635 -0.59823 0.30266 0.58329 118 3PX -0.00227 0.00417 0.00048 -0.00031 -0.00315 119 3PY 0.00189 0.00150 -0.00664 0.00020 -0.00362 120 3PZ -0.00249 0.00216 -0.00220 0.00120 0.00328 121 13 H 1S 0.03248 -0.00982 -0.03422 0.01565 -0.02827 122 2S 0.29400 0.31431 -0.77595 0.96910 0.01877 123 3PX 0.00135 -0.00162 -0.00260 0.00173 0.00089 124 3PY 0.00047 -0.00108 0.00015 -0.00039 0.00002 125 3PZ -0.00025 -0.00344 0.00299 -0.00263 -0.00208 126 14 H 1S 0.03890 0.02388 -0.04272 -0.00422 -0.07159 127 2S 0.55833 0.91858 -0.28789 0.24530 -0.75710 128 3PX 0.00123 -0.00149 -0.00311 0.00040 -0.00387 129 3PY 0.00048 -0.00110 0.00229 0.00066 -0.00329 130 3PZ -0.00093 -0.00380 -0.00180 -0.00041 0.00042 131 15 H 1S -0.03878 0.02396 0.04287 0.00423 0.07248 132 2S -0.55477 0.92097 0.28854 -0.24310 0.77657 133 3PX -0.00124 -0.00147 0.00314 -0.00038 0.00442 134 3PY 0.00047 0.00110 0.00227 0.00066 -0.00344 135 3PZ -0.00090 0.00381 -0.00179 -0.00040 0.00046 136 16 H 1S -0.03263 -0.00962 0.03477 -0.01558 0.03157 137 2S -0.29486 0.31700 0.78080 -0.96711 0.03151 138 3PX -0.00136 -0.00161 0.00261 -0.00172 -0.00068 139 3PY 0.00047 0.00107 0.00016 -0.00039 0.00007 140 3PZ -0.00023 0.00346 0.00294 -0.00264 -0.00236 141 17 H 1S 0.03257 0.00960 -0.03445 -0.01552 0.03150 142 2S 0.29419 -0.31692 -0.77648 -0.96679 0.03016 143 3PX -0.00136 -0.00162 0.00259 0.00172 0.00068 144 3PY -0.00048 -0.00108 -0.00016 -0.00038 0.00006 145 3PZ -0.00024 0.00346 0.00297 0.00264 0.00235 146 18 H 1S 0.05243 -0.03096 0.00259 0.00180 0.03488 147 2S 0.68032 -0.19707 0.59186 0.30322 0.58488 148 3PX -0.00227 0.00416 0.00045 0.00032 0.00313 149 3PY -0.00189 -0.00150 0.00663 0.00020 -0.00361 150 3PZ -0.00249 0.00216 -0.00220 -0.00121 -0.00329 31 32 33 34 35 V V V V V Eigenvalues -- 0.15891 0.17642 0.18476 0.18623 0.21156 1 1 C 1S 0.01533 0.04998 -0.06833 0.00177 0.06374 2 2S 0.00002 -0.05116 0.05928 0.01752 -0.05325 3 2PX -0.06251 0.08740 0.02984 -0.15282 0.10864 4 2PY 0.11960 -0.01245 -0.07652 0.05412 -0.01304 5 2PZ -0.12320 0.06178 -0.14828 -0.15181 -0.11284 6 3S -0.35691 -0.84232 1.21713 -0.20225 -1.16589 7 3PX -0.18273 0.47654 0.29821 -0.50865 0.32457 8 3PY 0.42741 0.11217 -0.39921 0.34221 0.13410 9 3PZ -0.49233 0.25375 -0.61703 -0.30561 -0.27757 10 4XX 0.00465 -0.00439 -0.01716 -0.00595 -0.00170 11 4YY -0.00372 0.01272 0.00470 -0.00832 0.01229 12 4ZZ 0.00193 0.00493 -0.00006 0.01493 0.00870 13 4XY 0.01227 0.00383 -0.00433 -0.00273 0.00078 14 4XZ 0.00716 0.00276 0.00385 -0.00597 0.00410 15 4YZ -0.00447 0.00226 -0.01289 -0.00306 0.00397 16 2 C 1S -0.05718 -0.10603 -0.00107 0.02800 -0.06846 17 2S 0.06506 0.08949 0.00280 -0.06868 0.06060 18 2PX 0.01935 -0.04918 0.00349 -0.08079 0.03517 19 2PY -0.00450 -0.00002 -0.17342 -0.00726 -0.00051 20 2PZ 0.00636 0.00040 0.00023 0.00013 -0.00091 21 3S 0.78633 1.97452 0.00516 -0.15767 1.29907 22 3PX 0.29618 -0.03078 -0.00279 0.06381 0.16697 23 3PY -0.01803 -0.00082 -0.84872 -0.03552 -0.00092 24 3PZ 0.01854 0.00140 0.16842 0.00785 -0.00311 25 4XX -0.02423 -0.00216 0.00024 -0.00462 0.00402 26 4YY 0.00712 -0.01782 -0.00053 0.01259 -0.01143 27 4ZZ -0.00361 -0.00610 0.00010 -0.00193 -0.00386 28 4XY 0.00008 0.00000 0.01895 0.00080 0.00005 29 4XZ 0.00066 0.00002 0.00682 0.00028 0.00001 30 4YZ -0.00595 -0.00226 0.00004 -0.00166 -0.01421 31 3 C 1S 0.01932 0.05019 0.06765 0.00725 0.06382 32 2S -0.00524 -0.05132 -0.06017 0.01283 -0.05343 33 2PX -0.06255 0.08730 -0.01618 -0.15495 0.10882 34 2PY -0.12063 0.01261 -0.07196 -0.06066 0.01187 35 2PZ 0.13224 -0.06198 -0.16011 0.13823 0.11351 36 3S -0.41877 -0.84612 -1.19135 -0.30011 -1.16763 37 3PX -0.18227 0.47552 -0.25274 -0.53309 0.32505 38 3PY -0.43038 -0.11229 -0.36980 -0.37580 -0.13712 39 3PZ 0.51354 -0.25526 -0.63960 0.25032 0.28233 40 4XX 0.00523 -0.00435 0.01756 -0.00453 -0.00168 41 4YY -0.00408 0.01270 -0.00397 -0.00870 0.01231 42 4ZZ 0.00278 0.00497 -0.00125 0.01486 0.00863 43 4XY -0.01234 -0.00377 -0.00453 0.00237 -0.00093 44 4XZ -0.00778 -0.00276 0.00332 0.00626 -0.00415 45 4YZ -0.00404 0.00231 0.01312 -0.00193 0.00389 46 4 C 1S 0.01868 0.04996 -0.06778 -0.00739 -0.06363 47 2S -0.00461 -0.05111 0.06028 -0.01262 0.05314 48 2PX 0.06270 -0.08738 -0.01598 -0.15486 0.10883 49 2PY -0.12161 0.01294 0.07214 0.06098 -0.01313 50 2PZ -0.13202 0.06168 -0.16043 0.13842 0.11291 51 3S -0.40736 -0.84201 1.19369 0.30188 1.16419 52 3PX 0.18254 -0.47663 -0.25140 -0.53282 0.32566 53 3PY -0.43503 -0.11083 0.37104 0.37675 0.13352 54 3PZ -0.51300 0.25396 -0.64094 0.25048 0.27743 55 4XX 0.00514 -0.00439 -0.01754 0.00452 0.00171 56 4YY -0.00411 0.01271 0.00395 0.00870 -0.01230 57 4ZZ 0.00276 0.00496 0.00122 -0.01490 -0.00868 58 4XY 0.01235 0.00376 -0.00455 0.00236 -0.00079 59 4XZ -0.00780 -0.00278 -0.00330 -0.00624 0.00413 60 4YZ 0.00397 -0.00228 0.01312 -0.00193 0.00396 61 5 C 1S -0.05718 -0.10603 0.00148 -0.02798 0.06846 62 2S 0.06507 0.08949 -0.00314 0.06867 -0.06060 63 2PX -0.01938 0.04918 0.00371 -0.08078 0.03517 64 2PY -0.00440 0.00045 0.17340 0.00775 -0.00035 65 2PZ -0.00643 -0.00038 0.00021 0.00064 0.00131 66 3S 0.78629 1.97451 -0.01263 0.15740 -1.29906 67 3PX -0.29624 0.03078 -0.00026 0.06393 0.16698 68 3PY -0.01565 0.00131 0.84866 0.03669 -0.00072 69 3PZ -0.01949 -0.00075 0.16835 0.00929 0.00466 70 4XX -0.02423 -0.00216 -0.00017 0.00462 -0.00402 71 4YY 0.00712 -0.01782 0.00058 -0.01259 0.01143 72 4ZZ -0.00361 -0.00610 -0.00010 0.00193 0.00386 73 4XY 0.00006 0.00004 0.01895 0.00079 -0.00006 74 4XZ 0.00076 0.00001 -0.00682 -0.00032 0.00004 75 4YZ 0.00595 0.00226 0.00003 -0.00166 -0.01421 76 6 C 1S 0.01597 0.05022 0.06819 -0.00165 -0.06393 77 2S -0.00061 -0.05137 -0.05915 -0.01772 0.05355 78 2PX 0.06232 -0.08732 0.03004 -0.15289 0.10862 79 2PY 0.11861 -0.01212 0.07632 -0.05382 0.01178 80 2PZ 0.12338 -0.06206 -0.14798 -0.15160 -0.11346 81 3S -0.36820 -0.84646 -1.21462 0.20065 1.16933 82 3PX 0.18236 -0.47539 0.29959 -0.50883 0.32393 83 3PY 0.42272 0.11364 0.39791 -0.34136 -0.13770 84 3PZ 0.49278 -0.25503 -0.61571 -0.30535 -0.28252 85 4XX 0.00475 -0.00435 0.01718 0.00596 0.00168 86 4YY -0.00368 0.01272 -0.00472 0.00831 -0.01230 87 4ZZ 0.00195 0.00495 0.00002 -0.01490 -0.00865 88 4XY -0.01226 -0.00383 -0.00431 -0.00274 0.00093 89 4XZ 0.00714 0.00275 -0.00388 0.00600 -0.00412 90 4YZ 0.00454 -0.00229 -0.01289 -0.00306 0.00389 91 7 H 1S -0.04078 0.00891 -0.03209 -0.05655 0.02975 92 2S -0.60355 0.56585 0.08936 -0.75967 0.55240 93 3PX 0.00235 0.00555 -0.00639 -0.00116 0.00022 94 3PY 0.00042 -0.00603 0.00041 0.00278 -0.00559 95 3PZ 0.00344 -0.00032 -0.00707 0.00228 0.00087 96 8 H 1S -0.01387 -0.00070 -0.00245 -0.00689 0.01284 97 2S -0.24345 -0.71881 -0.26180 0.02133 -0.34129 98 3PX 0.00729 0.00142 -0.00162 -0.00118 0.00152 99 3PY -0.00216 0.00037 -0.00796 0.00102 -0.00296 100 3PZ -0.00052 -0.00320 -0.00203 0.00084 -0.00057 101 9 H 1S -0.00837 -0.00059 0.00320 -0.00666 0.01284 102 2S -0.18550 -0.71594 0.26078 0.04432 -0.34617 103 3PX 0.00698 0.00141 0.00169 -0.00104 0.00153 104 3PY 0.00183 -0.00038 -0.00784 -0.00167 0.00291 105 3PZ 0.00047 0.00320 -0.00197 -0.00100 0.00056 106 10 H 1S 0.02576 0.01098 -0.02578 -0.05677 -0.04225 107 2S 0.73518 -0.03084 -0.22303 -0.73589 -0.80417 108 3PX -0.00374 -0.00100 0.00091 -0.00520 0.00358 109 3PY -0.00027 0.00144 0.00910 0.00061 -0.00303 110 3PZ 0.00084 -0.00204 -0.00165 0.00347 0.00329 111 11 H 1S 0.02578 0.01098 0.02571 0.05690 0.04210 112 2S 0.73149 -0.03120 0.22301 0.73756 0.79850 113 3PX 0.00373 0.00101 0.00091 -0.00519 0.00355 114 3PY -0.00023 0.00141 -0.00912 -0.00060 0.00301 115 3PZ -0.00085 0.00204 -0.00166 0.00348 0.00330 116 12 H 1S 0.02874 0.01104 0.03053 -0.05452 -0.04198 117 2S 0.78465 -0.03164 0.28518 -0.71447 -0.79699 118 3PX -0.00400 -0.00100 -0.00043 -0.00525 0.00357 119 3PY -0.00008 -0.00139 0.00915 0.00019 0.00300 120 3PZ -0.00058 0.00204 -0.00136 -0.00361 -0.00329 121 13 H 1S -0.04105 0.00903 0.03212 0.05668 -0.03027 122 2S -0.61171 0.56565 -0.08933 0.75966 -0.55734 123 3PX -0.00238 -0.00557 -0.00636 -0.00116 0.00019 124 3PY 0.00042 -0.00603 -0.00039 -0.00277 0.00560 125 3PZ -0.00341 0.00030 -0.00707 0.00229 0.00084 126 14 H 1S -0.01417 -0.00076 0.00236 0.00705 -0.01281 127 2S -0.24451 -0.71792 0.26343 -0.01924 0.34805 128 3PX -0.00732 -0.00142 -0.00159 -0.00117 0.00152 129 3PY -0.00213 0.00040 0.00794 -0.00100 0.00290 130 3PZ 0.00052 0.00319 -0.00203 0.00083 -0.00056 131 15 H 1S -0.00806 -0.00053 -0.00327 0.00650 -0.01287 132 2S -0.18438 -0.71684 -0.25897 -0.04629 0.33941 133 3PX -0.00696 -0.00141 0.00172 -0.00104 0.00153 134 3PY 0.00186 -0.00035 0.00786 0.00169 -0.00298 135 3PZ -0.00048 -0.00320 -0.00197 -0.00100 0.00057 136 16 H 1S -0.03817 0.00871 -0.03687 0.05356 -0.02964 137 2S -0.60525 0.56443 0.02698 0.76222 -0.55125 138 3PX -0.00241 -0.00557 0.00650 -0.00062 0.00020 139 3PY -0.00044 0.00603 -0.00065 0.00274 -0.00558 140 3PZ 0.00324 -0.00031 -0.00684 -0.00288 -0.00087 141 17 H 1S -0.03845 0.00884 0.03691 -0.05367 0.03016 142 2S -0.61354 0.56424 -0.02698 -0.76218 0.55624 143 3PX 0.00244 0.00559 0.00647 -0.00062 0.00018 144 3PY -0.00043 0.00603 0.00063 -0.00273 0.00559 145 3PZ -0.00321 0.00030 -0.00684 -0.00289 -0.00084 146 18 H 1S 0.02873 0.01103 -0.03059 0.05439 0.04213 147 2S 0.78854 -0.03132 -0.28505 0.71280 0.80259 148 3PX 0.00401 0.00099 -0.00044 -0.00526 0.00360 149 3PY -0.00004 -0.00142 -0.00914 -0.00018 -0.00302 150 3PZ 0.00057 -0.00205 -0.00135 -0.00360 -0.00327 36 37 38 39 40 V V V V V Eigenvalues -- 0.21643 0.22130 0.24744 0.25110 0.28418 1 1 C 1S -0.04946 0.03146 0.01531 -0.01440 0.01997 2 2S 0.05042 -0.04101 -0.03408 0.02122 -0.01640 3 2PX 0.16915 0.03132 -0.14025 -0.01861 0.15922 4 2PY 0.15226 0.14207 0.12701 -0.12695 0.06472 5 2PZ -0.07825 -0.05623 -0.02583 -0.11340 0.14434 6 3S 0.90219 -0.61213 -0.10538 0.17955 -0.45201 7 3PX 0.63967 0.07867 -0.41056 -0.25137 0.66383 8 3PY 0.59010 0.43553 0.56208 -0.58815 0.22352 9 3PZ -0.32225 -0.43450 -0.18837 -0.43348 0.80534 10 4XX -0.01737 0.00305 0.00241 0.01608 0.00173 11 4YY 0.00861 -0.00012 -0.00074 -0.01620 -0.00508 12 4ZZ -0.00225 -0.00319 -0.00054 0.00068 0.00371 13 4XY -0.00306 0.01953 -0.00235 -0.01274 0.01812 14 4XZ 0.01162 0.00120 -0.01161 0.00069 -0.00503 15 4YZ 0.00611 -0.00784 0.00020 -0.00027 0.00221 16 2 C 1S -0.01013 -0.00024 0.00000 0.03531 0.00028 17 2S 0.00264 0.00031 0.00009 -0.05042 -0.00016 18 2PX 0.10349 -0.00004 0.00107 -0.29703 -0.00088 19 2PY 0.00085 0.13357 -0.07273 -0.00040 0.25673 20 2PZ 0.00111 0.24744 0.22348 0.00111 -0.05263 21 3S 0.32020 0.00322 -0.00050 -0.53278 -0.00639 22 3PX 0.45086 -0.00009 0.00276 -1.11762 -0.00550 23 3PY 0.00357 0.40218 -0.20295 -0.00126 1.21286 24 3PZ 0.00344 0.88720 0.86267 0.00414 -0.15324 25 4XX 0.00903 -0.00006 0.00001 0.00562 0.00002 26 4YY -0.00902 0.00002 -0.00002 0.00956 0.00006 27 4ZZ 0.00286 -0.00003 0.00006 -0.01714 -0.00006 28 4XY -0.00009 -0.01436 -0.00546 -0.00001 -0.01929 29 4XZ -0.00004 -0.00684 -0.00632 -0.00004 0.00464 30 4YZ -0.02212 0.00001 0.00004 -0.00023 0.00001 31 3 C 1S -0.04992 -0.03051 -0.01543 -0.01446 -0.02040 32 2S 0.05091 0.04016 0.03411 0.02146 0.01666 33 2PX 0.16889 -0.03196 0.14043 -0.01730 -0.15936 34 2PY -0.15077 0.14289 0.12657 0.12828 0.06599 35 2PZ 0.07881 -0.05520 -0.02708 0.11273 0.14495 36 3S 0.91079 0.59477 0.10839 0.17856 0.46116 37 3PX 0.63935 -0.08226 0.41335 -0.24764 -0.66410 38 3PY -0.58449 0.43761 0.56035 0.59425 0.23233 39 3PZ 0.32286 -0.43146 -0.19328 0.42874 0.80877 40 4XX -0.01745 -0.00288 -0.00251 0.01602 -0.00160 41 4YY 0.00864 0.00013 0.00084 -0.01622 0.00493 42 4ZZ -0.00224 0.00326 0.00048 0.00075 -0.00374 43 4XY 0.00324 0.01945 -0.00245 0.01265 0.01815 44 4XZ -0.01165 0.00123 -0.01158 -0.00072 -0.00503 45 4YZ 0.00613 0.00782 -0.00019 -0.00026 -0.00225 46 4 C 1S 0.04966 -0.03147 0.01548 -0.01433 -0.02004 47 2S -0.05058 0.04107 -0.03420 0.02118 0.01653 48 2PX 0.16935 0.03166 0.14007 0.01807 0.15933 49 2PY 0.15204 0.14142 -0.12729 0.12678 0.06518 50 2PZ 0.07899 0.05538 -0.02583 -0.11290 -0.14492 51 3S -0.90587 0.61224 -0.10890 0.17797 0.45286 52 3PX 0.64065 0.08071 0.41047 0.24909 0.66566 53 3PY 0.58834 0.43376 -0.56378 0.58776 0.22589 54 3PZ 0.32533 0.43117 -0.18842 -0.43019 -0.80707 55 4XX 0.01743 -0.00303 0.00239 0.01608 -0.00163 56 4YY -0.00865 0.00012 -0.00074 -0.01622 0.00503 57 4ZZ 0.00226 0.00316 -0.00049 0.00071 -0.00375 58 4XY 0.00307 -0.01949 -0.00235 -0.01268 -0.01815 59 4XZ 0.01164 0.00121 0.01160 -0.00067 -0.00498 60 4YZ 0.00607 -0.00784 -0.00019 0.00024 0.00220 61 5 C 1S 0.01013 0.00027 -0.00016 0.03531 -0.00007 62 2S -0.00263 -0.00021 0.00014 -0.05042 -0.00006 63 2PX 0.10349 -0.00089 -0.00056 0.29703 0.00047 64 2PY 0.00026 0.13357 0.07274 -0.00082 0.25673 65 2PZ -0.00115 -0.24744 0.22348 0.00031 0.05263 66 3S -0.32022 -0.00545 0.00311 -0.53280 0.00199 67 3PX 0.45083 -0.00334 -0.00305 1.11763 0.00012 68 3PY -0.00027 0.40219 0.20297 -0.00374 1.21287 69 3PZ -0.00484 -0.88719 0.86268 0.00138 0.15323 70 4XX -0.00903 -0.00001 -0.00002 0.00562 0.00002 71 4YY 0.00902 0.00001 -0.00006 0.00956 -0.00002 72 4ZZ -0.00286 0.00006 0.00009 -0.01714 -0.00003 73 4XY 0.00003 0.01436 -0.00546 -0.00006 0.01929 74 4XZ -0.00005 -0.00684 0.00632 0.00001 0.00464 75 4YZ -0.02212 0.00003 0.00001 0.00023 -0.00003 76 6 C 1S 0.04971 0.03050 -0.01526 -0.01452 0.02033 77 2S -0.05075 -0.04009 0.03399 0.02149 -0.01654 78 2PX 0.16870 -0.03162 -0.14062 0.01784 -0.15924 79 2PY -0.15099 0.14354 -0.12629 -0.12845 0.06554 80 2PZ -0.07807 0.05604 -0.02709 0.11322 -0.14437 81 3S -0.90710 -0.59467 0.10486 0.18014 -0.46031 82 3PX 0.63839 -0.08024 -0.41345 0.24995 -0.66228 83 3PY -0.58622 0.43938 -0.55864 -0.59467 0.22997 84 3PZ -0.31976 0.43478 -0.19324 0.43201 -0.80703 85 4XX 0.01739 0.00290 -0.00253 0.01603 0.00170 86 4YY -0.00861 -0.00012 0.00085 -0.01620 -0.00498 87 4ZZ 0.00223 -0.00329 0.00053 0.00072 0.00370 88 4XY -0.00323 -0.01950 -0.00245 0.01271 -0.01812 89 4XZ -0.01163 0.00123 0.01159 0.00073 -0.00508 90 4YZ 0.00618 0.00782 0.00019 0.00028 -0.00226 91 7 H 1S 0.01767 0.06917 0.02274 0.01666 0.06905 92 2S -0.52160 0.41804 0.78529 0.28888 -0.32527 93 3PX 0.00674 -0.00391 0.00295 -0.01068 -0.00651 94 3PY -0.00233 -0.00042 -0.00134 0.00605 0.00108 95 3PZ 0.00079 -0.00395 0.00268 0.00114 0.00246 96 8 H 1S 0.06245 -0.00330 -0.02973 -0.05412 -0.02910 97 2S 0.33293 -0.68620 -0.90207 -0.63881 0.40210 98 3PX 0.00050 0.00039 0.00289 -0.00503 0.00076 99 3PY -0.00593 0.00785 0.00124 -0.00124 0.00661 100 3PZ 0.00133 0.00189 0.00096 -0.00654 0.00252 101 9 H 1S 0.06250 0.00292 0.03002 -0.05404 0.02863 102 2S 0.33792 0.68222 0.90735 -0.63019 -0.40513 103 3PX 0.00049 -0.00035 -0.00288 -0.00504 -0.00081 104 3PY 0.00602 0.00784 0.00121 0.00124 0.00664 105 3PZ -0.00132 0.00190 0.00091 0.00654 0.00257 106 10 H 1S -0.01143 0.01426 -0.00349 0.02374 -0.02558 107 2S 0.07961 0.59060 -0.37988 0.46146 -0.78994 108 3PX 0.00491 -0.00261 -0.00495 -0.00267 0.00171 109 3PY -0.00266 0.00362 -0.00135 -0.00263 0.00301 110 3PZ -0.00248 0.00145 0.00223 -0.00031 -0.00041 111 11 H 1S 0.01144 0.01467 0.00325 0.02367 -0.02534 112 2S -0.07557 0.59846 0.37455 0.46307 -0.79084 113 3PX 0.00493 0.00260 -0.00498 0.00266 -0.00169 114 3PY 0.00268 0.00362 0.00136 -0.00261 0.00300 115 3PZ -0.00249 -0.00139 0.00222 0.00032 0.00040 116 12 H 1S -0.01152 -0.01471 0.00346 0.02369 0.02526 117 2S 0.07350 -0.59492 0.37701 0.45964 0.79276 118 3PX 0.00492 0.00258 0.00498 -0.00264 -0.00169 119 3PY 0.00263 0.00362 -0.00135 0.00260 0.00303 120 3PZ 0.00249 0.00138 0.00224 0.00033 -0.00040 121 13 H 1S -0.01711 0.06911 -0.02280 0.01650 0.06911 122 2S 0.52496 0.40820 -0.78571 0.28234 -0.32648 123 3PX 0.00678 0.00385 0.00287 0.01072 0.00651 124 3PY 0.00234 -0.00039 0.00130 0.00607 0.00103 125 3PZ 0.00082 0.00397 0.00269 -0.00112 -0.00242 126 14 H 1S -0.06244 -0.00289 0.03015 -0.05404 -0.02897 127 2S -0.33853 -0.68021 0.90683 -0.63231 0.40310 128 3PX 0.00051 -0.00037 0.00286 0.00504 -0.00080 129 3PY 0.00600 0.00785 -0.00123 -0.00127 0.00662 130 3PZ 0.00132 -0.00191 0.00090 0.00654 -0.00254 131 15 H 1S -0.06251 0.00332 -0.02960 -0.05412 0.02876 132 2S -0.33228 0.68819 -0.90262 -0.63670 -0.40412 133 3PX 0.00048 0.00037 -0.00291 0.00502 0.00078 134 3PY -0.00595 0.00785 -0.00122 0.00121 0.00663 135 3PZ -0.00133 -0.00188 0.00097 -0.00655 -0.00255 136 16 H 1S -0.01748 -0.06925 0.02280 0.01686 -0.06897 137 2S 0.52200 -0.42240 0.78540 0.28662 0.32709 138 3PX 0.00670 -0.00391 -0.00296 0.01069 -0.00647 139 3PY -0.00232 -0.00043 0.00136 -0.00606 0.00106 140 3PZ -0.00076 0.00396 0.00269 0.00115 -0.00246 141 17 H 1S 0.01692 -0.06919 -0.02286 0.01670 -0.06903 142 2S -0.52542 -0.41258 -0.78581 0.28007 0.32831 143 3PX 0.00674 0.00385 -0.00288 -0.01073 0.00647 144 3PY 0.00232 -0.00040 -0.00131 -0.00607 0.00101 145 3PZ -0.00078 -0.00397 0.00270 -0.00113 0.00242 146 18 H 1S 0.01151 -0.01430 -0.00370 0.02377 0.02550 147 2S -0.07752 -0.58709 -0.38232 0.45804 0.79186 148 3PX 0.00490 -0.00260 0.00496 0.00264 0.00171 149 3PY -0.00261 0.00361 0.00134 0.00262 0.00304 150 3PZ 0.00248 -0.00144 0.00225 -0.00032 0.00041 41 42 43 44 45 V V V V V Eigenvalues -- 0.30688 0.33200 0.50942 0.51801 0.55185 1 1 C 1S 0.06885 -0.00726 -0.00147 0.00176 -0.00545 2 2S -0.02187 0.01090 -0.02024 -0.08153 0.07981 3 2PX -0.06097 0.20281 -0.30897 -0.20564 0.01996 4 2PY 0.12618 0.10924 -0.14740 0.15280 -0.22405 5 2PZ 0.09275 -0.12888 0.12059 -0.04335 -0.05635 6 3S -1.69914 0.19625 -0.01812 0.39129 0.04994 7 3PX -0.62147 1.19838 0.45278 0.31961 0.02881 8 3PY 1.06531 0.60839 0.18893 -0.30094 0.13274 9 3PZ 0.76264 -0.47046 -0.06358 0.04250 0.01204 10 4XX 0.00270 0.00899 -0.03406 0.03617 0.02002 11 4YY 0.01373 0.00971 0.02810 0.01780 -0.02892 12 4ZZ -0.00856 -0.01460 -0.00473 -0.06061 0.02459 13 4XY -0.00043 0.00441 0.03180 -0.01310 0.07185 14 4XZ -0.00962 0.01920 0.03880 -0.00854 -0.00127 15 4YZ 0.01008 0.00510 0.01002 -0.01868 0.01667 16 2 C 1S -0.06000 0.00015 0.00001 0.00003 0.00237 17 2S 0.00835 0.00005 -0.00019 0.00030 0.14002 18 2PX 0.14565 -0.00031 0.00003 0.00102 0.32935 19 2PY 0.00143 0.25159 0.33785 0.17552 -0.00029 20 2PZ 0.00043 0.13799 0.12298 -0.21560 -0.00037 21 3S 1.51790 -0.00399 0.00056 -0.00001 -0.09308 22 3PX 1.33150 -0.00397 0.00029 -0.00140 -0.54747 23 3PY 0.00641 0.99520 -0.32253 -0.16365 0.00041 24 3PZ 0.00281 0.69464 -0.11457 0.18416 0.00082 25 4XX -0.00942 0.00004 0.00004 0.00007 -0.00422 26 4YY -0.00987 0.00001 -0.00003 0.00015 0.07430 27 4ZZ 0.01321 -0.00002 -0.00001 -0.00002 -0.02136 28 4XY -0.00009 -0.00173 0.05845 -0.03437 -0.00015 29 4XZ -0.00004 -0.01041 -0.00290 0.06224 -0.00010 30 4YZ 0.00724 -0.00004 0.00002 0.00003 0.02860 31 3 C 1S 0.06877 0.00676 0.00148 -0.00173 -0.00540 32 2S -0.02166 -0.01082 0.02036 0.08194 0.07970 33 2PX -0.06291 -0.20211 0.30880 0.20565 0.01873 34 2PY -0.12457 0.10982 -0.14743 0.15373 0.22560 35 2PZ -0.09285 -0.12877 0.12110 -0.04239 0.05695 36 3S -1.69898 -0.18330 0.01806 -0.39179 0.04953 37 3PX -0.63220 -1.19133 -0.45274 -0.31970 0.02914 38 3PY -1.05876 0.61485 0.18830 -0.30224 -0.13597 39 3PZ -0.76304 -0.46661 -0.06422 0.04214 -0.01443 40 4XX 0.00256 -0.00912 0.03409 -0.03610 0.02005 41 4YY 0.01372 -0.00977 -0.02804 -0.01773 -0.02874 42 4ZZ -0.00844 0.01471 0.00471 0.06065 0.02444 43 4XY 0.00050 0.00440 0.03188 -0.01327 -0.07191 44 4XZ 0.00974 0.01908 0.03885 -0.00865 0.00126 45 4YZ 0.01006 -0.00519 -0.01000 0.01874 0.01672 46 4 C 1S -0.06889 -0.00673 0.00147 0.00173 -0.00550 47 2S 0.02177 0.01075 0.02026 -0.08184 0.07956 48 2PX -0.06214 -0.20211 -0.30906 0.20529 -0.01993 49 2PY 0.12489 -0.10999 -0.14765 -0.15331 0.22332 50 2PZ -0.09346 -0.12826 -0.12069 -0.04219 -0.05582 51 3S 1.70140 0.18283 0.01790 0.39203 0.04930 52 3PX -0.62904 -1.19263 0.45326 -0.31930 -0.02938 53 3PY 1.05997 -0.61573 0.18880 0.30212 -0.13156 54 3PZ -0.76713 -0.46481 0.06379 0.04134 0.01173 55 4XX -0.00259 0.00906 0.03401 0.03612 0.01996 56 4YY -0.01370 0.00978 -0.02806 0.01769 -0.02925 57 4ZZ 0.00843 -0.01469 0.00475 -0.06059 0.02472 58 4XY 0.00040 0.00443 -0.03187 -0.01309 0.07178 59 4XZ -0.00977 -0.01912 0.03889 0.00866 0.00114 60 4YZ 0.01008 -0.00523 0.01006 0.01861 -0.01653 61 5 C 1S 0.06000 -0.00020 -0.00001 -0.00004 0.00237 62 2S -0.00835 0.00006 -0.00028 0.00013 0.14003 63 2PX 0.14565 -0.00121 0.00078 -0.00041 -0.32935 64 2PY -0.00035 -0.25159 0.33785 -0.17551 0.00208 65 2PZ 0.00029 0.13799 -0.12297 -0.21560 -0.00016 66 3S -1.51791 0.00500 0.00004 -0.00078 -0.09309 67 3PX 1.33150 -0.00604 -0.00117 0.00044 0.54748 68 3PY -0.00180 -0.99520 -0.32253 0.16364 -0.00355 69 3PZ 0.00160 0.69465 0.11457 0.18416 0.00021 70 4XX 0.00942 -0.00002 -0.00014 -0.00024 -0.00422 71 4YY 0.00987 0.00003 -0.00002 0.00000 0.07430 72 4ZZ -0.01321 0.00000 0.00006 0.00014 -0.02136 73 4XY 0.00000 -0.00173 -0.05845 -0.03437 -0.00030 74 4XZ 0.00003 0.01041 -0.00290 -0.06224 0.00010 75 4YZ 0.00724 -0.00004 0.00009 0.00007 -0.02860 76 6 C 1S -0.06873 0.00728 -0.00148 -0.00176 -0.00535 77 2S 0.02176 -0.01096 -0.02034 0.08163 0.07994 78 2PX -0.06175 0.20281 0.30872 -0.20599 -0.01875 79 2PY -0.12585 -0.10906 -0.14718 -0.15324 -0.22631 80 2PZ 0.09214 -0.12939 -0.12100 -0.04356 0.05747 81 3S 1.69672 -0.19670 -0.01827 -0.39105 0.05019 82 3PX -0.62464 1.19709 -0.45229 0.31999 -0.02856 83 3PY -1.06409 -0.60751 0.18842 0.30107 0.13714 84 3PZ 0.75854 -0.47225 0.06401 0.04330 -0.01473 85 4XX -0.00267 -0.00905 -0.03413 -0.03615 0.02011 86 4YY -0.01375 -0.00969 0.02808 -0.01784 -0.02840 87 4ZZ 0.00857 0.01463 -0.00469 0.06068 0.02431 88 4XY -0.00054 0.00438 -0.03180 -0.01328 -0.07198 89 4XZ 0.00958 -0.01915 0.03876 0.00854 -0.00138 90 4YZ 0.01005 0.00507 -0.00996 -0.01882 -0.01686 91 7 H 1S 0.00484 -0.02735 0.01386 -0.16303 -0.28779 92 2S -0.37052 0.05637 -0.04695 0.02462 0.21498 93 3PX -0.00122 -0.00143 -0.02068 -0.00426 0.00435 94 3PY -0.00662 0.00136 0.00874 -0.00436 0.00464 95 3PZ -0.01271 -0.00181 -0.00413 0.01105 0.00519 96 8 H 1S 0.02366 0.03439 0.08195 -0.21076 -0.15670 97 2S 0.24139 -0.22140 -0.01024 0.16611 0.00523 98 3PX 0.00669 -0.00177 -0.00868 0.00583 -0.01002 99 3PY 0.00698 0.00394 -0.01364 -0.00551 -0.00358 100 3PZ 0.00558 0.00125 -0.00541 0.00699 -0.00102 101 9 H 1S 0.02348 -0.03437 -0.08186 0.21031 -0.15685 102 2S 0.24171 0.22007 0.01044 -0.16613 0.00562 103 3PX 0.00671 0.00173 0.00865 -0.00591 -0.00995 104 3PY -0.00691 0.00400 -0.01367 -0.00550 0.00368 105 3PZ -0.00556 0.00128 -0.00543 0.00694 0.00108 106 10 H 1S 0.09733 0.02837 0.03152 0.23898 0.05922 107 2S 0.19484 -0.22078 -0.08504 0.01425 -0.02341 108 3PX -0.00407 0.01458 -0.00900 0.00433 0.00472 109 3PY -0.00283 -0.00306 0.00515 0.01638 0.02023 110 3PZ -0.00052 -0.00152 0.00385 -0.00582 -0.00815 111 11 H 1S -0.09755 -0.02832 0.03125 -0.23868 0.06084 112 2S -0.19791 0.21943 -0.08503 -0.01422 -0.02349 113 3PX -0.00406 0.01458 0.00904 0.00432 -0.00479 114 3PY 0.00283 0.00307 0.00515 -0.01634 0.02019 115 3PZ -0.00052 -0.00152 -0.00385 -0.00582 0.00812 116 12 H 1S 0.09746 -0.02903 -0.03138 -0.23838 0.06136 117 2S 0.19846 0.21804 0.08512 -0.01494 -0.02407 118 3PX -0.00417 -0.01454 0.00902 -0.00428 0.00478 119 3PY 0.00280 -0.00310 0.00518 0.01637 -0.02021 120 3PZ 0.00049 -0.00153 0.00383 -0.00588 0.00811 121 13 H 1S -0.00451 0.02723 0.01378 0.16228 -0.28844 122 2S 0.36962 -0.05654 -0.04676 -0.02417 0.21623 123 3PX -0.00119 -0.00146 0.02066 -0.00425 -0.00442 124 3PY 0.00663 -0.00137 0.00874 0.00437 0.00482 125 3PZ -0.01273 -0.00181 0.00410 0.01103 -0.00535 126 14 H 1S -0.02385 -0.03431 0.08209 0.21049 -0.15705 127 2S -0.23983 0.22291 -0.01029 -0.16599 0.00544 128 3PX 0.00668 -0.00177 0.00865 0.00589 0.00994 129 3PY -0.00695 -0.00395 -0.01362 0.00548 -0.00372 130 3PZ 0.00556 0.00124 0.00541 0.00699 0.00106 131 15 H 1S -0.02329 0.03445 -0.08171 -0.21058 -0.15650 132 2S -0.24327 -0.21857 0.01038 0.16625 0.00541 133 3PX 0.00672 0.00173 -0.00868 -0.00586 0.01002 134 3PY 0.00694 -0.00398 -0.01368 0.00553 0.00353 135 3PZ -0.00558 0.00130 0.00543 0.00694 -0.00103 136 16 H 1S -0.00498 -0.02755 -0.01355 -0.16321 -0.28765 137 2S 0.37172 0.05392 0.04641 0.02495 0.21433 138 3PX -0.00125 0.00145 -0.02065 0.00423 -0.00441 139 3PY -0.00662 -0.00132 0.00875 0.00433 -0.00453 140 3PZ 0.01268 -0.00190 0.00411 0.01108 0.00516 141 17 H 1S 0.00465 0.02743 -0.01349 0.16246 -0.28831 142 2S -0.37083 -0.05408 0.04622 -0.02450 0.21558 143 3PX -0.00121 0.00147 0.02064 0.00422 0.00448 144 3PY 0.00663 0.00133 0.00875 -0.00434 -0.00471 145 3PZ 0.01270 -0.00190 -0.00409 0.01106 -0.00532 146 18 H 1S -0.09724 0.02907 -0.03167 0.23868 0.05973 147 2S -0.19539 -0.21939 0.08514 0.01498 -0.02398 148 3PX -0.00417 -0.01454 -0.00899 -0.00430 -0.00470 149 3PY -0.00280 0.00309 0.00517 -0.01642 -0.02025 150 3PZ 0.00050 -0.00153 -0.00383 -0.00587 -0.00814 46 47 48 49 50 V V V V V Eigenvalues -- 0.56284 0.56957 0.58250 0.58265 0.64016 1 1 C 1S -0.01377 0.00069 0.00283 -0.01561 -0.01431 2 2S -0.03244 -0.03593 0.03258 0.00958 0.18825 3 2PX 0.13314 0.15069 -0.12156 -0.26881 -0.14025 4 2PY 0.36248 0.16580 -0.14761 -0.02413 -0.33824 5 2PZ 0.14047 0.20626 -0.09278 0.41774 -0.10592 6 3S 0.07577 -0.35342 0.14122 -0.37917 -0.55282 7 3PX 0.15856 -0.41536 0.03856 0.34772 0.17289 8 3PY -0.72205 -0.27520 0.20026 -0.11590 0.83462 9 3PZ -0.39806 -0.16376 -0.00080 -0.87053 0.41223 10 4XX -0.00332 -0.03567 -0.00494 -0.03985 0.02886 11 4YY -0.04413 -0.03665 0.04459 -0.02656 -0.03070 12 4ZZ 0.00719 0.03827 -0.00840 0.01511 0.00820 13 4XY -0.02223 -0.00503 0.01433 -0.01649 -0.02688 14 4XZ 0.00712 -0.00614 0.00119 0.06568 -0.02257 15 4YZ -0.03189 -0.02406 0.00426 -0.01028 -0.01522 16 2 C 1S 0.00020 -0.01760 0.01061 0.01751 0.02396 17 2S -0.00103 0.02623 -0.04694 -0.07782 -0.29235 18 2PX 0.00074 -0.41093 -0.01149 -0.02347 -0.48170 19 2PY -0.21158 0.00100 0.26184 -0.15567 0.00031 20 2PZ -0.18958 -0.00178 -0.07225 0.04409 -0.00014 21 3S 0.00197 -0.40368 0.03338 0.05197 1.09382 22 3PX -0.00331 0.76109 -0.17013 -0.27481 1.52898 23 3PY 0.42609 -0.00181 -0.53317 0.31736 -0.00066 24 3PZ 0.33979 0.00297 0.09305 -0.05721 0.00036 25 4XX 0.00037 -0.05557 0.00631 0.00983 -0.03955 26 4YY 0.00004 -0.04084 0.01404 0.02327 0.03714 27 4ZZ -0.00024 0.03958 -0.01490 -0.02450 -0.00486 28 4XY -0.07710 -0.00034 0.01549 -0.00894 -0.00007 29 4XZ -0.02318 0.00033 0.05478 -0.03272 0.00004 30 4YZ 0.00000 -0.03435 -0.00782 -0.01338 0.03823 31 3 C 1S 0.01364 0.00066 -0.01516 -0.00497 -0.01427 32 2S 0.03286 -0.03529 -0.00702 0.03327 0.18821 33 2PX -0.13660 0.15093 -0.18057 -0.23192 -0.14088 34 2PY 0.36334 -0.16284 -0.04909 0.13895 0.33905 35 2PZ 0.14055 -0.20724 -0.40999 -0.11784 0.10498 36 3S -0.07443 -0.35814 -0.39597 -0.05736 -0.55320 37 3PX -0.15259 -0.41741 0.29360 0.19570 0.17303 38 3PY -0.72305 0.26849 0.19885 -0.11654 -0.83670 39 3PZ -0.39458 0.16264 0.76586 0.41583 -0.41108 40 4XX 0.00315 -0.03585 -0.03241 -0.02331 0.02889 41 4YY 0.04476 -0.03676 -0.04410 0.02623 -0.03074 42 4ZZ -0.00761 0.03850 0.01670 0.00004 0.00820 43 4XY -0.02172 0.00509 0.02158 -0.00472 0.02689 44 4XZ 0.00665 0.00576 -0.05752 -0.03211 0.02259 45 4YZ 0.03194 -0.02371 -0.01096 -0.00144 -0.01518 46 4 C 1S -0.01367 -0.00077 -0.01508 -0.00492 -0.01431 47 2S -0.03349 0.03516 -0.00728 0.03365 0.18814 48 2PX -0.13481 0.15091 0.17971 0.23390 0.14037 49 2PY -0.36442 0.16107 -0.04886 0.14221 0.33844 50 2PZ 0.14364 -0.20446 0.41164 0.11582 -0.10545 51 3S 0.07278 0.35507 -0.40039 -0.05495 -0.55267 52 3PX -0.15397 -0.41844 -0.28835 -0.19743 -0.17280 53 3PY 0.72420 -0.26521 0.19744 -0.12254 -0.83494 54 3PZ -0.40064 0.15903 -0.76574 -0.41264 0.41149 55 4XX -0.00361 0.03576 -0.03283 -0.02309 0.02882 56 4YY -0.04446 0.03609 -0.04425 0.02669 -0.03071 57 4ZZ 0.00745 -0.03828 0.01710 -0.00024 0.00817 58 4XY -0.02232 0.00481 -0.02160 0.00484 -0.02690 59 4XZ -0.00705 -0.00607 -0.05737 -0.03207 0.02259 60 4YZ 0.03212 -0.02369 0.01113 0.00111 0.01522 61 5 C 1S -0.00010 0.01760 0.01042 0.01762 0.02396 62 2S -0.00029 -0.02624 -0.04665 -0.07800 -0.29234 63 2PX 0.00281 -0.41092 0.01552 0.02111 0.48168 64 2PY 0.21156 0.00334 0.26129 -0.15659 -0.00039 65 2PZ -0.18959 0.00029 0.07277 -0.04323 -0.00075 66 3S -0.00196 0.40368 0.03002 0.05395 1.09378 67 3PX -0.00472 0.76112 0.16149 0.27989 -1.52893 68 3PY -0.42606 -0.00633 -0.53160 0.31995 0.00158 69 3PZ 0.33980 -0.00027 -0.09439 0.05499 0.00180 70 4XX -0.00028 0.05558 0.00590 0.01007 -0.03955 71 4YY -0.00031 0.04084 0.01370 0.02347 0.03713 72 4ZZ 0.00018 -0.03958 -0.01466 -0.02465 -0.00486 73 4XY -0.07709 -0.00071 -0.01517 0.00946 0.00000 74 4XZ 0.02318 0.00018 0.05469 -0.03287 0.00000 75 4YZ 0.00045 -0.03434 0.00811 0.01321 -0.03823 76 6 C 1S 0.01374 -0.00058 0.00282 -0.01571 -0.01426 77 2S 0.03181 0.03606 0.03212 0.00965 0.18831 78 2PX 0.13492 0.15079 0.11941 0.26859 0.14078 79 2PY -0.36138 -0.16757 -0.14481 -0.02239 -0.33883 80 2PZ 0.13737 0.20895 0.09020 -0.41726 0.10542 81 3S -0.07744 0.35644 0.13698 -0.37650 -0.55326 82 3PX 0.15718 -0.41440 -0.03454 -0.35144 -0.17316 83 3PY 0.72087 0.27846 0.19556 -0.11998 0.83632 84 3PZ -0.39198 -0.16717 0.00359 0.87215 -0.41178 85 4XX 0.00287 0.03574 -0.00533 -0.03960 0.02893 86 4YY 0.04442 0.03732 0.04410 -0.02664 -0.03073 87 4ZZ -0.00734 -0.03849 -0.00797 0.01490 0.00822 88 4XY -0.02164 -0.00530 -0.01420 0.01652 0.02687 89 4XZ -0.00672 0.00585 0.00116 0.06582 -0.02258 90 4YZ -0.03171 -0.02408 -0.00389 0.01030 0.01518 91 7 H 1S 0.00256 -0.03788 0.03749 0.00111 -0.08009 92 2S -0.16165 0.09145 0.08597 -0.07018 -0.21259 93 3PX -0.01422 0.01510 -0.01067 0.00930 0.00655 94 3PY -0.02383 -0.00099 0.02104 -0.00509 -0.00902 95 3PZ -0.02015 0.01148 0.01763 0.00952 0.00427 96 8 H 1S -0.00031 0.09676 -0.20349 0.11798 0.11196 97 2S -0.01247 0.07161 -0.01406 -0.05072 0.39180 98 3PX -0.00870 0.03292 0.00435 -0.01953 0.00908 99 3PY 0.01606 -0.00449 -0.01868 -0.01753 0.00796 100 3PZ 0.01075 -0.00665 0.00087 -0.01227 0.00064 101 9 H 1S 0.00052 0.09995 0.19950 -0.12331 0.11244 102 2S 0.01143 0.07129 -0.03930 -0.03575 0.39193 103 3PX 0.00831 0.03285 -0.01964 -0.00523 0.00904 104 3PY 0.01614 0.00453 0.00647 0.02470 -0.00793 105 3PZ 0.01074 0.00686 0.01110 0.00501 -0.00060 106 10 H 1S -0.11448 -0.18568 -0.03905 0.21621 -0.09649 107 2S -0.01584 0.02233 0.13080 0.13642 -0.15541 108 3PX -0.00547 -0.02132 0.00998 -0.02621 0.01412 109 3PY 0.01642 0.00836 0.00279 -0.00417 -0.01219 110 3PZ -0.00994 -0.00504 -0.00882 0.03373 0.00006 111 11 H 1S 0.11537 0.18412 -0.04144 0.21663 -0.09646 112 2S 0.01714 -0.02157 0.13106 0.13601 -0.15537 113 3PX -0.00530 -0.02156 -0.00976 0.02608 -0.01413 114 3PY -0.01654 -0.00834 0.00291 -0.00408 -0.01220 115 3PZ -0.01018 -0.00481 0.00889 -0.03370 -0.00008 116 12 H 1S 0.11730 -0.18311 0.21036 0.06589 -0.09645 117 2S 0.01663 0.02202 0.05737 0.18005 -0.15517 118 3PX 0.00555 -0.02151 -0.02758 -0.00364 0.01410 119 3PY 0.01657 -0.00812 0.00498 -0.00064 0.01222 120 3PZ -0.01025 0.00469 -0.03385 -0.00812 -0.00016 121 13 H 1S -0.00027 0.03811 0.03699 0.00144 -0.08007 122 2S 0.16001 -0.09024 0.08602 -0.07182 -0.21218 123 3PX -0.01418 0.01530 0.01059 -0.00911 -0.00662 124 3PY 0.02383 0.00126 0.02091 -0.00523 -0.00904 125 3PZ -0.02024 0.01138 -0.01767 -0.00931 -0.00428 126 14 H 1S 0.00155 -0.09918 -0.20271 0.11727 0.11228 127 2S 0.01209 -0.07154 -0.01319 -0.05124 0.39155 128 3PX -0.00868 0.03283 -0.00469 0.01975 -0.00904 129 3PY -0.01622 0.00437 -0.01867 -0.01741 0.00793 130 3PZ 0.01082 -0.00679 -0.00086 0.01215 -0.00060 131 15 H 1S 0.00071 -0.09752 0.20051 -0.12365 0.11213 132 2S -0.01181 -0.07137 -0.03843 -0.03626 0.39218 133 3PX 0.00832 0.03294 0.01929 0.00543 -0.00908 134 3PY -0.01598 -0.00465 0.00657 0.02477 -0.00795 135 3PZ 0.01068 0.00671 -0.01122 -0.00505 0.00065 136 16 H 1S 0.00208 0.03768 -0.01581 0.03274 -0.07997 137 2S -0.16076 -0.09363 -0.10268 0.04280 -0.21215 138 3PX 0.01412 0.01527 -0.01326 0.00500 -0.00658 139 3PY 0.02387 -0.00064 0.01441 -0.01615 0.00899 140 3PZ -0.02004 -0.01169 0.00005 0.02003 0.00428 141 17 H 1S 0.00020 -0.03786 -0.01528 0.03246 -0.07996 142 2S 0.15912 0.09240 -0.10416 0.04207 -0.21176 143 3PX 0.01408 0.01547 0.01306 -0.00503 0.00665 144 3PY -0.02387 0.00091 0.01448 -0.01597 0.00901 145 3PZ -0.02012 -0.01159 0.00016 -0.01996 -0.00429 146 18 H 1S -0.11643 0.18471 0.20885 0.06777 -0.09649 147 2S -0.01533 -0.02273 0.05786 0.18002 -0.15523 148 3PX 0.00571 -0.02127 0.02780 0.00352 -0.01409 149 3PY -0.01645 0.00813 0.00500 -0.00050 0.01221 150 3PZ -0.01001 0.00493 0.03385 0.00819 0.00015 51 52 53 54 55 V V V V V Eigenvalues -- 0.65137 0.65743 0.69706 0.70495 0.71614 1 1 C 1S -0.03160 -0.03450 0.00305 0.00789 -0.02100 2 2S 0.30193 0.25314 0.07107 -0.04776 0.11788 3 2PX 0.20099 0.20043 0.35689 -0.44951 -0.26246 4 2PY -0.32107 -0.10061 -0.03597 -0.25519 -0.20243 5 2PZ -0.24661 -0.31006 0.30972 0.16730 -0.07092 6 3S -1.16679 -0.80819 -0.14604 0.28086 -0.68274 7 3PX -0.55060 -0.33061 -0.87474 1.01263 0.69171 8 3PY 0.97369 0.31906 0.22817 0.64537 0.60771 9 3PZ 0.68334 0.65164 -0.86878 -0.40145 0.45124 10 4XX -0.02781 -0.03177 0.03786 0.02189 -0.01160 11 4YY 0.00479 0.01495 -0.03779 -0.02895 -0.02198 12 4ZZ 0.01202 -0.00136 0.00874 0.01500 0.00571 13 4XY -0.01428 -0.02567 0.00438 -0.00971 -0.00908 14 4XZ 0.01334 0.01360 -0.00871 -0.03407 -0.01862 15 4YZ -0.01493 -0.00810 -0.00691 -0.01333 -0.00398 16 2 C 1S 0.02948 -0.00021 -0.02176 0.02412 -0.00010 17 2S -0.29487 0.00192 0.19142 -0.14277 0.00094 18 2PX -0.42505 0.00220 -0.19735 -0.20491 -0.00088 19 2PY -0.00268 -0.48755 0.00360 -0.00049 -0.56487 20 2PZ -0.00069 -0.14952 0.00196 -0.00012 -0.16702 21 3S 1.09142 -0.00710 -0.82649 0.82529 -0.00438 22 3PX 1.18350 -0.00557 0.89547 0.69988 0.00396 23 3PY 0.00467 0.82867 -0.00866 0.00159 1.47232 24 3PZ 0.00077 0.15980 -0.00489 0.00028 0.38550 25 4XX 0.02547 -0.00023 -0.08029 -0.01792 -0.00036 26 4YY 0.01030 -0.00010 0.01415 0.03738 0.00009 27 4ZZ -0.02431 0.00021 0.03101 0.01055 0.00011 28 4XY 0.00020 0.02552 -0.00012 0.00005 0.04904 29 4XZ 0.00017 0.02741 -0.00025 0.00004 0.02857 30 4YZ 0.01370 -0.00013 -0.02091 0.00685 -0.00006 31 3 C 1S -0.03126 0.03492 0.00281 0.00790 0.02096 32 2S 0.29899 -0.25679 0.07232 -0.04800 -0.11645 33 2PX 0.19862 -0.20169 0.35380 -0.44848 0.26626 34 2PY 0.31902 -0.10435 0.03736 0.25500 -0.20223 35 2PZ 0.24336 -0.31410 -0.31015 -0.16770 -0.07314 36 3S -1.15787 0.82111 -0.15754 0.28256 0.67870 37 3PX -0.54610 0.33429 -0.86770 1.01022 -0.70185 38 3PY -0.96725 0.32949 -0.23217 -0.64448 0.60653 39 3PZ -0.67599 0.66174 0.87011 0.40309 0.45803 40 4XX -0.02750 0.03209 0.03758 0.02181 0.01193 41 4YY 0.00452 -0.01510 -0.03800 -0.02893 0.02170 42 4ZZ 0.01206 0.00130 0.00865 0.01507 -0.00570 43 4XY 0.01397 -0.02583 -0.00406 0.00967 -0.00917 44 4XZ -0.01324 0.01380 0.00864 0.03406 -0.01863 45 4YZ -0.01490 0.00824 -0.00729 -0.01331 0.00396 46 4 C 1S 0.03124 -0.03492 0.00286 -0.00787 0.02101 47 2S -0.29892 0.25680 0.07188 0.04785 -0.11686 48 2PX 0.19880 -0.20239 -0.35443 -0.44905 -0.26547 49 2PY -0.31887 0.10418 0.03805 -0.25549 -0.20177 50 2PZ 0.24354 -0.31363 0.31094 -0.16749 0.07388 51 3S 1.15717 -0.82076 -0.15531 -0.28136 0.68040 52 3PX -0.54649 0.33592 0.86933 1.01159 0.69972 53 3PY 0.96692 -0.32899 -0.23378 0.64580 0.60492 54 3PZ -0.67672 0.66047 -0.87194 0.40233 -0.46032 55 4XX 0.02748 -0.03204 0.03749 -0.02176 0.01197 56 4YY -0.00459 0.01506 -0.03792 0.02887 0.02164 57 4ZZ -0.01203 -0.00130 0.00871 -0.01502 -0.00564 58 4XY 0.01399 -0.02578 0.00415 0.00976 0.00914 59 4XZ 0.01322 -0.01376 0.00869 -0.03413 -0.01857 60 4YZ -0.01488 0.00826 0.00724 -0.01335 -0.00401 61 5 C 1S -0.02948 0.00017 -0.02176 -0.02412 -0.00009 62 2S 0.29488 -0.00141 0.19142 0.14277 0.00076 63 2PX -0.42507 0.00265 0.19735 -0.20491 0.00052 64 2PY 0.00346 0.48754 0.00169 -0.00039 -0.56488 65 2PZ -0.00043 -0.14952 -0.00196 0.00059 0.16702 66 3S -1.09146 0.00500 -0.82649 -0.82529 -0.00322 67 3PX 1.18356 -0.00648 -0.89546 0.69987 -0.00357 68 3PY -0.00654 -0.82865 -0.00319 0.00002 1.47236 69 3PZ 0.00024 0.15981 0.00604 -0.00203 -0.38550 70 4XX -0.02547 0.00006 -0.08029 0.01792 -0.00039 71 4YY -0.01030 0.00011 0.01415 -0.03738 0.00019 72 4ZZ 0.02431 -0.00008 0.03101 -0.01055 0.00004 73 4XY 0.00023 0.02552 0.00021 -0.00009 -0.04904 74 4XZ -0.00016 -0.02741 -0.00012 0.00001 0.02857 75 4YZ 0.01370 -0.00010 0.02091 0.00685 0.00015 76 6 C 1S 0.03163 0.03451 0.00300 -0.00792 -0.02095 77 2S -0.30201 -0.25314 0.07151 0.04791 0.11747 78 2PX 0.20081 0.19974 -0.35626 -0.44895 0.26326 79 2PY 0.32125 0.10078 -0.03528 0.25469 -0.20289 80 2PZ -0.24645 -0.31054 -0.30893 0.16751 0.07018 81 3S 1.16752 0.80854 -0.14825 -0.28206 -0.68106 82 3PX -0.55021 -0.32900 0.87310 1.01128 -0.69387 83 3PY -0.97408 -0.31955 0.22656 -0.64405 0.60933 84 3PZ 0.68267 0.65292 0.86695 -0.40221 -0.44898 85 4XX 0.02783 0.03181 0.03795 -0.02195 -0.01156 86 4YY -0.00472 -0.01499 -0.03788 0.02901 -0.02205 87 4ZZ -0.01206 0.00136 0.00868 -0.01505 0.00577 88 4XY -0.01427 -0.02571 -0.00429 -0.00963 0.00910 89 4XZ -0.01335 -0.01363 -0.00866 0.03401 -0.01868 90 4YZ -0.01495 -0.00808 0.00696 -0.01328 0.00394 91 7 H 1S -0.05838 0.04085 -0.06660 0.04534 0.21638 92 2S -0.26172 0.17473 -0.26217 0.02551 0.04035 93 3PX -0.00351 0.00601 -0.02593 -0.01569 -0.01017 94 3PY -0.01317 -0.01136 -0.01212 -0.00419 -0.02131 95 3PZ -0.00328 0.00065 0.00279 -0.00822 -0.00620 96 8 H 1S 0.05543 -0.08044 0.03295 0.15437 -0.05011 97 2S 0.18642 0.01880 0.31040 0.20786 0.06323 98 3PX -0.00219 0.01213 0.04576 -0.00435 0.00404 99 3PY 0.01192 -0.00287 -0.02351 -0.02002 -0.01495 100 3PZ -0.00373 0.00056 -0.00235 0.00265 -0.00516 101 9 H 1S 0.05617 0.07999 0.03199 0.15447 0.05010 102 2S 0.18603 -0.02048 0.31018 0.20743 -0.06028 103 3PX -0.00232 -0.01198 0.04573 -0.00436 -0.00363 104 3PY -0.01197 -0.00266 0.02366 0.01997 -0.01476 105 3PZ 0.00371 0.00052 0.00231 -0.00268 -0.00512 106 10 H 1S 0.10933 0.15545 0.04369 -0.05301 -0.10921 107 2S 0.23145 0.20553 0.44076 -0.06402 -0.23653 108 3PX 0.00319 0.01071 -0.00438 -0.01353 0.01697 109 3PY 0.01001 0.00432 0.00204 0.00549 0.00014 110 3PZ -0.00661 -0.00203 0.03932 0.00130 0.00049 111 11 H 1S -0.10936 -0.15531 0.04413 0.05267 -0.10949 112 2S -0.23156 -0.20476 0.44164 0.06399 -0.23686 113 3PX 0.00321 0.01073 0.00429 -0.01357 -0.01692 114 3PY -0.01002 -0.00431 0.00213 -0.00552 0.00016 115 3PZ -0.00663 -0.00210 -0.03934 0.00127 -0.00050 116 12 H 1S 0.10741 -0.15679 0.04376 -0.05256 0.10985 117 2S 0.22912 -0.20740 0.44339 -0.06437 0.24149 118 3PX 0.00305 -0.01081 -0.00415 -0.01360 -0.01695 119 3PY -0.01002 0.00443 -0.00197 -0.00555 0.00014 120 3PZ 0.00663 -0.00218 -0.03957 -0.00126 0.00010 121 13 H 1S 0.05826 -0.04102 -0.06663 -0.04528 0.21650 122 2S 0.26196 -0.17510 -0.26272 -0.02491 0.04051 123 3PX -0.00351 0.00608 0.02586 -0.01567 0.01018 124 3PY 0.01321 0.01135 -0.01229 0.00420 -0.02134 125 3PZ -0.00332 0.00063 -0.00277 -0.00822 0.00623 126 14 H 1S -0.05523 0.08037 0.03345 -0.15448 -0.04984 127 2S -0.18649 -0.01858 0.31036 -0.20776 0.06335 128 3PX -0.00221 0.01206 -0.04574 -0.00432 -0.00403 129 3PY -0.01190 0.00285 -0.02351 0.02000 -0.01500 130 3PZ -0.00372 0.00054 0.00246 0.00267 0.00515 131 15 H 1S -0.05639 -0.08006 0.03149 -0.15436 0.05036 132 2S -0.18599 0.02070 0.31022 -0.20751 -0.06016 133 3PX -0.00229 -0.01206 -0.04575 -0.00439 0.00364 134 3PY 0.01199 0.00268 0.02366 -0.01999 -0.01471 135 3PZ 0.00372 0.00053 -0.00221 -0.00266 0.00513 136 16 H 1S 0.05886 0.04011 -0.06594 -0.04512 -0.21705 137 2S 0.26461 0.17188 -0.26084 -0.02619 -0.04263 138 3PX -0.00367 -0.00598 0.02602 -0.01572 -0.00999 139 3PY -0.01306 0.01150 0.01225 -0.00412 -0.02120 140 3PZ 0.00330 0.00063 0.00260 0.00818 0.00619 141 17 H 1S -0.05873 -0.04029 -0.06597 0.04507 -0.21718 142 2S -0.26484 -0.17224 -0.26140 0.02558 -0.04278 143 3PX -0.00367 -0.00604 -0.02595 -0.01570 0.01000 144 3PY 0.01309 -0.01148 0.01242 0.00414 -0.02122 145 3PZ 0.00334 0.00061 -0.00258 0.00818 -0.00623 146 18 H 1S -0.10736 0.15692 0.04331 0.05291 0.10956 147 2S -0.22899 0.20818 0.44251 0.06440 0.24115 148 3PX 0.00304 -0.01079 0.00424 -0.01357 0.01700 149 3PY 0.01000 -0.00443 -0.00188 0.00551 0.00012 150 3PZ 0.00660 -0.00211 0.03955 -0.00129 -0.00009 56 57 58 59 60 V V V V V Eigenvalues -- 0.76451 0.76819 0.81145 0.82833 0.83854 1 1 C 1S -0.00068 0.00435 0.00256 0.00758 -0.00321 2 2S 0.03692 -0.02039 0.05668 -0.13099 0.07024 3 2PX -0.01295 -0.43163 -0.02646 0.15964 0.19567 4 2PY -0.02033 -0.13460 0.11439 -0.28521 -0.20650 5 2PZ 0.24303 0.05894 -0.10349 0.23717 0.28923 6 3S -0.55885 0.04769 -0.12974 0.31219 -0.09765 7 3PX -0.09340 1.67319 -0.12954 -0.44145 -0.30987 8 3PY 0.07170 0.59760 -1.04974 0.64274 0.79078 9 3PZ -1.28290 -0.43768 0.17580 -0.42061 -0.75129 10 4XX -0.02511 0.03900 0.00236 -0.00153 0.02538 11 4YY 0.02361 -0.04855 0.06391 0.07961 0.04263 12 4ZZ -0.01881 0.01396 -0.04920 -0.07082 -0.06558 13 4XY 0.00470 -0.02711 -0.04219 -0.07019 -0.02538 14 4XZ 0.01366 -0.00957 -0.01116 -0.01579 0.00299 15 4YZ -0.05470 -0.00546 -0.07092 -0.00876 0.00299 16 2 C 1S -0.00007 0.00002 0.02755 -0.00003 -0.00006 17 2S 0.00084 0.00037 0.04188 0.00013 -0.00011 18 2PX 0.00011 -0.00036 -0.05640 -0.00077 -0.00077 19 2PY 0.07711 -0.39589 0.00060 -0.12350 0.10554 20 2PZ -0.58277 -0.23658 -0.00035 0.30789 -0.44409 21 3S -0.00062 -0.00237 -1.08686 -0.00153 0.00034 22 3PX 0.00264 0.00058 -0.19070 0.00026 -0.00010 23 3PY -0.41744 1.66660 -0.00473 0.17959 -0.34312 24 3PZ 1.89214 0.79700 0.00104 -0.54115 1.48535 25 4XX -0.00018 -0.00010 0.01167 -0.00014 -0.00011 26 4YY 0.00025 -0.00006 -0.09364 -0.00004 0.00004 27 4ZZ -0.00003 0.00016 0.10278 0.00005 -0.00009 28 4XY -0.01310 0.03761 -0.00001 -0.02251 0.03781 29 4XZ 0.03119 -0.03640 -0.00005 0.08498 -0.07100 30 4YZ -0.00008 0.00007 0.03318 0.00024 0.00022 31 3 C 1S 0.00074 -0.00437 0.00263 -0.00771 0.00305 32 2S -0.03607 0.02071 0.05576 0.13159 -0.06966 33 2PX 0.01530 0.43195 -0.02830 -0.15994 -0.19764 34 2PY -0.01838 -0.13493 -0.11482 -0.28639 -0.20856 35 2PZ 0.24115 0.05935 0.10515 0.23554 0.28880 36 3S 0.55826 -0.04566 -0.12786 -0.31431 0.09606 37 3PX 0.08892 -1.67255 -0.12000 0.44115 0.31505 38 3PY 0.06459 0.60057 1.04913 0.64485 0.79478 39 3PZ -1.27621 -0.43811 -0.18104 -0.41895 -0.75328 40 4XX 0.02557 -0.03870 0.00247 0.00161 -0.02553 41 4YY -0.02376 0.04864 0.06374 -0.07946 -0.04285 42 4ZZ 0.01877 -0.01422 -0.04908 0.07032 0.06561 43 4XY 0.00473 -0.02697 0.04252 -0.07044 -0.02585 44 4XZ 0.01356 -0.00952 0.01110 -0.01558 0.00325 45 4YZ 0.05488 0.00524 -0.07093 0.00843 -0.00302 46 4 C 1S 0.00075 0.00436 -0.00259 -0.00772 -0.00319 47 2S -0.03579 -0.02038 -0.05582 0.13149 0.07003 48 2PX -0.01508 0.43130 -0.02775 0.16000 -0.19667 49 2PY -0.01912 0.13514 0.11457 -0.28634 0.20756 50 2PZ -0.24107 0.05954 0.10426 -0.23507 0.28922 51 3S 0.55745 0.04481 0.12749 -0.31379 -0.09731 52 3PX -0.08791 -1.67124 -0.12336 -0.44199 0.31220 53 3PY 0.06898 -0.60191 -1.04867 0.64359 -0.79331 54 3PZ 1.27642 -0.43757 -0.17476 0.41809 -0.75144 55 4XX 0.02546 0.03880 -0.00247 0.00163 0.02555 56 4YY -0.02372 -0.04869 -0.06375 -0.07958 0.04285 57 4ZZ 0.01890 0.01419 0.04916 0.07039 -0.06593 58 4XY -0.00480 -0.02705 0.04230 0.07042 -0.02554 59 4XZ 0.01365 0.00966 -0.01117 -0.01560 -0.00298 60 4YZ -0.05467 0.00533 -0.07083 -0.00838 -0.00306 61 5 C 1S -0.00001 -0.00004 -0.02755 -0.00005 0.00000 62 2S 0.00131 -0.00028 -0.04188 -0.00030 -0.00061 63 2PX 0.00128 0.00052 -0.05640 0.00034 -0.00075 64 2PY 0.07711 0.39589 0.00012 -0.12350 -0.10555 65 2PZ 0.58277 -0.23658 0.00195 -0.30788 -0.44410 66 3S -0.00467 0.00225 1.08687 0.00109 0.00101 67 3PX -0.00526 -0.00455 -0.19071 0.00012 0.00395 68 3PY -0.41744 -1.66659 0.00060 0.17956 0.34312 69 3PZ -1.89213 0.79701 -0.00490 0.54111 1.48535 70 4XX -0.00014 0.00004 -0.01167 0.00005 0.00027 71 4YY -0.00001 0.00004 0.09364 0.00005 -0.00012 72 4ZZ 0.00026 -0.00013 -0.10277 -0.00029 -0.00026 73 4XY 0.01310 0.03761 0.00007 0.02250 0.03781 74 4XZ 0.03119 0.03640 -0.00042 0.08498 0.07101 75 4YZ -0.00006 -0.00010 0.03318 -0.00036 -0.00026 76 6 C 1S -0.00066 -0.00436 -0.00259 0.00757 0.00307 77 2S 0.03720 0.02073 -0.05662 -0.13109 -0.06988 78 2PX 0.01317 -0.43227 -0.02702 -0.15960 0.19664 79 2PY -0.01959 0.13439 -0.11466 -0.28528 0.20749 80 2PZ -0.24311 0.05877 -0.10436 -0.23766 0.28881 81 3S -0.55967 -0.04855 0.13011 0.31270 0.09640 82 3PX 0.09442 1.67448 -0.12617 0.44066 -0.31270 83 3PY 0.06727 -0.59626 1.05022 0.64405 -0.79223 84 3PZ 1.28268 -0.43825 0.18206 0.42150 -0.75310 85 4XX -0.02522 -0.03890 -0.00236 -0.00151 -0.02537 86 4YY 0.02366 0.04850 -0.06390 0.07949 -0.04263 87 4ZZ -0.01869 -0.01398 0.04912 -0.07075 0.06526 88 4XY -0.00463 -0.02703 -0.04241 0.07021 -0.02569 89 4XZ 0.01356 0.00943 0.01110 -0.01576 -0.00325 90 4YZ 0.05491 -0.00537 -0.07102 0.00881 0.00295 91 7 H 1S -0.11922 -0.01315 0.40539 -0.23215 -0.14504 92 2S 0.19571 -0.14886 0.11065 0.91655 0.74965 93 3PX -0.00754 0.02974 0.00931 0.02247 0.01311 94 3PY 0.01078 -0.02643 -0.00576 0.04695 0.03432 95 3PZ -0.02979 -0.00155 0.01232 0.00007 0.00337 96 8 H 1S -0.12366 0.17057 0.24942 -0.17204 0.16893 97 2S -0.67230 -0.20554 -0.09644 0.54571 -0.94228 98 3PX -0.02240 -0.02182 0.00583 0.01688 -0.03324 99 3PY -0.00721 -0.01719 0.03079 0.01722 -0.00425 100 3PZ 0.03753 0.00092 0.03084 -0.02314 0.03138 101 9 H 1S 0.12351 -0.17002 0.24940 0.17079 -0.17056 102 2S 0.67468 0.20628 -0.09413 -0.54460 0.94333 103 3PX 0.02260 0.02195 0.00590 -0.01675 0.03326 104 3PY -0.00698 -0.01724 -0.03076 0.01710 -0.00441 105 3PZ 0.03756 0.00085 -0.03076 -0.02304 0.03156 106 10 H 1S 0.03455 -0.05987 0.13639 -0.22363 0.22173 107 2S 0.74977 -0.00139 -0.17718 0.48423 -0.72257 108 3PX 0.00819 0.00996 0.01030 -0.01452 -0.01858 109 3PY -0.03903 0.00724 0.03961 0.00083 0.01556 110 3PZ 0.02773 0.00411 0.00328 0.03559 -0.04130 111 11 H 1S 0.03451 0.05951 -0.13602 -0.22362 -0.22381 112 2S 0.74954 0.00179 0.18014 0.48452 0.72290 113 3PX -0.00816 0.00993 0.01020 0.01457 -0.01865 114 3PY -0.03892 -0.00723 -0.03961 0.00080 -0.01557 115 3PZ -0.02778 0.00403 0.00316 -0.03558 -0.04148 116 12 H 1S -0.03445 0.06006 0.13513 0.22087 -0.22451 117 2S -0.74541 0.00083 -0.17810 -0.48197 0.72484 118 3PX -0.00833 -0.00985 0.01033 0.01464 0.01862 119 3PY -0.03892 0.00712 -0.03969 0.00088 0.01556 120 3PZ 0.02754 0.00400 -0.00326 0.03526 -0.04157 121 13 H 1S -0.11836 0.01296 -0.40467 -0.23262 0.14348 122 2S 0.19655 0.14778 -0.10980 0.91644 -0.74655 123 3PX 0.00745 0.02980 0.00929 -0.02243 0.01294 124 3PY 0.01077 0.02638 0.00578 0.04695 -0.03413 125 3PZ 0.02975 -0.00156 0.01241 -0.00007 0.00351 126 14 H 1S -0.12304 -0.17024 -0.24844 -0.17235 -0.17043 127 2S -0.67235 0.20708 0.09233 0.54598 0.94226 128 3PX 0.02230 -0.02193 0.00604 -0.01680 -0.03320 129 3PY -0.00713 0.01717 -0.03086 0.01719 0.00438 130 3PZ -0.03763 0.00092 0.03068 0.02321 0.03155 131 15 H 1S 0.12412 0.17034 -0.25036 0.17048 0.16907 132 2S 0.67464 -0.20475 0.09825 -0.54428 -0.94338 133 3PX -0.02270 0.02184 0.00570 0.01682 0.03330 134 3PY -0.00706 0.01726 0.03070 0.01713 0.00428 135 3PZ -0.03745 0.00085 -0.03091 0.02297 0.03139 136 16 H 1S 0.12003 -0.01446 -0.40547 0.23089 -0.14420 137 2S -0.19994 -0.14985 -0.10959 -0.91581 0.74668 138 3PX -0.00731 -0.02973 0.00940 0.02236 -0.01297 139 3PY 0.01098 0.02644 -0.00586 0.04685 -0.03426 140 3PZ 0.02980 -0.00158 -0.01223 -0.00010 0.00337 141 17 H 1S 0.11917 0.01426 0.40476 0.23135 0.14265 142 2S -0.20080 0.14880 0.10873 -0.91563 -0.74362 143 3PX 0.00722 -0.02979 0.00938 -0.02232 -0.01279 144 3PY 0.01098 -0.02639 0.00588 0.04685 0.03406 145 3PZ -0.02976 -0.00159 -0.01233 0.00010 0.00350 146 18 H 1S -0.03449 -0.06042 -0.13546 0.22086 0.22243 147 2S -0.74564 -0.00041 0.17510 -0.48164 -0.72454 148 3PX 0.00836 -0.00988 0.01043 -0.01459 0.01854 149 3PY -0.03903 -0.00712 0.03968 0.00091 -0.01556 150 3PZ -0.02748 0.00408 -0.00338 -0.03527 -0.04139 61 62 63 64 65 V V V V V Eigenvalues -- 0.84160 0.87179 0.87636 0.89452 0.91660 1 1 C 1S 0.01919 -0.00308 -0.01185 0.01182 0.00310 2 2S -0.03815 0.13963 0.21265 -0.05969 -0.08496 3 2PX 0.09229 -0.24075 -0.02393 -0.16811 0.04769 4 2PY -0.18123 0.26875 -0.06580 0.13738 -0.03291 5 2PZ -0.19667 -0.36066 0.31796 -0.12968 -0.09310 6 3S 0.20518 -0.37868 -0.38939 -0.45863 -0.04025 7 3PX -0.16848 0.44130 0.59265 0.70679 -0.23424 8 3PY 0.17233 -0.78547 0.14611 -0.31925 0.22349 9 3PZ 0.08329 0.75827 -0.64732 0.36876 0.29930 10 4XX -0.01263 -0.02387 0.02533 -0.02813 -0.06219 11 4YY -0.01067 -0.05613 0.03011 -0.01156 -0.02584 12 4ZZ 0.07145 0.08415 -0.05583 0.03133 0.07265 13 4XY -0.04310 0.04901 0.00348 0.00702 -0.01907 14 4XZ 0.03621 -0.00686 -0.02787 0.04570 -0.01386 15 4YZ 0.01765 0.02191 -0.02002 -0.07381 0.02112 16 2 C 1S 0.02012 -0.00367 -0.00009 0.00012 0.01449 17 2S 0.03637 0.16412 0.00073 0.00031 -0.71127 18 2PX 0.18669 -0.16286 -0.00067 0.00155 0.39787 19 2PY -0.00023 0.00050 -0.29428 -0.14565 -0.00038 20 2PZ -0.00003 0.00002 0.42345 0.28211 -0.00043 21 3S -0.07823 -0.47333 -0.00011 -0.00114 1.76934 22 3PX 0.08382 0.38408 0.00113 -0.00214 -0.56959 23 3PY -0.00083 -0.00235 0.86500 0.82317 0.00237 24 3PZ 0.00149 -0.00140 -0.54816 -0.33471 0.00224 25 4XX 0.01764 -0.04227 -0.00010 0.00013 0.01444 26 4YY -0.00496 0.03985 0.00028 -0.00025 -0.08830 27 4ZZ 0.03822 0.00465 -0.00025 0.00042 0.04434 28 4XY 0.00013 0.00003 -0.01655 -0.04860 0.00009 29 4XZ -0.00011 -0.00009 0.11532 0.12517 -0.00006 30 4YZ -0.07624 0.01656 0.00010 0.00007 -0.08536 31 3 C 1S 0.01923 -0.00307 0.01187 -0.01176 0.00312 32 2S -0.03765 0.13938 -0.21312 0.06167 -0.08484 33 2PX 0.08938 -0.24098 0.02246 0.16987 0.04767 34 2PY 0.17718 -0.26801 -0.06650 0.13966 0.03138 35 2PZ 0.20034 0.35934 0.31851 -0.12972 0.09397 36 3S 0.20028 -0.37807 0.39099 0.45651 -0.04237 37 3PX -0.16229 0.44625 -0.58872 -0.71017 -0.23835 38 3PY -0.16141 0.78329 0.14556 -0.31736 -0.21770 39 3PZ -0.09101 -0.75521 -0.64909 0.36956 -0.30197 40 4XX -0.01276 -0.02381 -0.02517 0.02807 -0.06219 41 4YY -0.01138 -0.05592 -0.03035 0.01217 -0.02602 42 4ZZ 0.07221 0.08388 0.05590 -0.03145 0.07279 43 4XY 0.04247 -0.04875 0.00321 0.00725 0.01888 44 4XZ -0.03657 0.00669 -0.02797 0.04592 0.01351 45 4YZ 0.01738 0.02172 0.02027 0.07360 0.02095 46 4 C 1S 0.01918 0.00313 -0.01191 -0.01172 -0.00312 47 2S -0.03729 -0.14011 0.21306 0.06097 0.08544 48 2PX -0.09033 -0.24069 0.02275 -0.16996 0.04803 49 2PY 0.17848 0.26872 0.06647 0.14046 -0.03225 50 2PZ -0.19857 0.35839 0.31861 0.13049 0.09441 51 3S 0.20034 0.37879 -0.39148 0.45885 0.04017 52 3PX 0.16290 0.44458 -0.58902 0.70946 -0.23866 53 3PY -0.16639 -0.78514 -0.14625 -0.32167 0.22002 54 3PZ 0.08614 -0.75198 -0.64857 -0.37167 -0.30426 55 4XX -0.01271 0.02366 0.02522 0.02813 0.06226 56 4YY -0.01111 0.05605 0.03032 0.01212 0.02587 57 4ZZ 0.07185 -0.08384 -0.05604 -0.03143 -0.07274 58 4XY -0.04263 -0.04893 0.00325 -0.00716 0.01909 59 4XZ -0.03645 -0.00676 0.02803 0.04589 -0.01362 60 4YZ -0.01731 0.02161 0.02015 -0.07379 0.02108 61 5 C 1S 0.02012 0.00367 0.00008 -0.00003 -0.01449 62 2S 0.03636 -0.16411 -0.00189 0.00239 0.71126 63 2PX -0.18670 -0.16286 0.00038 -0.00147 0.39787 64 2PY -0.00012 0.00006 0.29428 -0.14565 0.00022 65 2PZ -0.00153 0.00044 0.42346 -0.28210 0.00044 66 3S -0.07827 0.47333 0.00283 -0.00308 -1.76931 67 3PX -0.08379 0.38407 -0.00120 0.00205 -0.56959 68 3PY -0.00006 -0.00047 -0.86500 0.82316 -0.00123 69 3PZ 0.00592 -0.00287 -0.54816 0.33471 0.00138 70 4XX 0.01764 0.04227 -0.00026 0.00067 -0.01444 71 4YY -0.00496 -0.03985 -0.00033 0.00002 0.08830 72 4ZZ 0.03823 -0.00465 0.00048 -0.00038 -0.04433 73 4XY 0.00016 -0.00003 -0.01655 0.04860 -0.00018 74 4XZ 0.00025 0.00005 -0.11532 0.12517 -0.00069 75 4YZ 0.07624 0.01656 0.00027 -0.00047 -0.08535 76 6 C 1S 0.01924 0.00302 0.01181 0.01186 -0.00309 77 2S -0.03850 -0.13889 -0.21271 -0.06040 0.08436 78 2PX -0.09135 -0.24104 -0.02364 0.16803 0.04733 79 2PY -0.17992 -0.26804 0.06583 0.13658 0.03204 80 2PZ 0.19846 -0.36162 0.31785 0.12892 -0.09267 81 3S 0.20512 0.37798 0.38891 -0.45628 0.04245 82 3PX 0.16788 0.44298 0.59235 -0.70752 -0.23394 83 3PY 0.16725 0.78363 -0.14542 -0.31497 -0.22117 84 3PZ -0.08817 0.76150 -0.64784 -0.36665 0.29701 85 4XX -0.01268 0.02401 -0.02528 -0.02807 0.06212 86 4YY -0.01094 0.05600 -0.03014 -0.01161 0.02599 87 4ZZ 0.07181 -0.08420 0.05569 0.03135 -0.07270 88 4XY 0.04294 0.04883 0.00344 -0.00712 -0.01885 89 4XZ 0.03633 0.00679 0.02781 0.04573 0.01375 90 4YZ -0.01772 0.02202 -0.02013 0.07362 0.02099 91 7 H 1S 0.20840 -0.20734 -0.04224 -0.14550 -0.08628 92 2S -0.22872 1.01444 -0.03568 -0.38840 -0.04258 93 3PX -0.02237 0.03554 -0.00096 -0.01333 -0.01565 94 3PY -0.02064 0.03973 0.00032 -0.01343 0.00646 95 3PZ 0.01772 -0.00757 -0.00436 -0.03399 -0.00560 96 8 H 1S 0.30770 0.00091 -0.27603 -0.37541 0.38784 97 2S -0.12386 0.29466 0.79696 0.71071 -0.92434 98 3PX -0.00487 0.01063 0.02908 0.03998 -0.02649 99 3PY -0.01661 0.02253 0.00943 0.00632 -0.01930 100 3PZ 0.02941 -0.00135 -0.03440 -0.01631 0.05483 101 9 H 1S 0.30672 0.00046 0.27382 0.37837 0.38737 102 2S -0.12168 0.29459 -0.79399 -0.71418 -0.92255 103 3PX -0.00469 0.01066 -0.02903 -0.04011 -0.02642 104 3PY 0.01671 -0.02257 0.00938 0.00627 0.01930 105 3PZ -0.02944 0.00136 -0.03413 -0.01669 -0.05479 106 10 H 1S 0.39995 -0.18034 0.20462 0.26976 -0.19717 107 2S -0.29961 0.77524 -0.71157 -0.47274 0.44602 108 3PX -0.00375 0.01540 -0.01456 -0.02566 -0.00279 109 3PY 0.01074 -0.00477 -0.00834 -0.03235 -0.00643 110 3PZ -0.04290 0.03812 -0.03962 -0.02776 0.01558 111 11 H 1S 0.39854 0.17975 -0.20521 0.26986 0.19670 112 2S -0.29488 -0.77306 0.71178 -0.47396 -0.44713 113 3PX 0.00361 0.01534 -0.01455 0.02573 -0.00286 114 3PY 0.01068 0.00477 0.00839 -0.03247 0.00646 115 3PZ 0.04265 0.03802 -0.03966 0.02779 0.01564 116 12 H 1S 0.40041 -0.17869 -0.20590 -0.27036 -0.19695 117 2S -0.29784 0.76863 0.71448 0.47814 0.45005 118 3PX -0.00358 0.01524 0.01467 0.02576 -0.00273 119 3PY -0.01049 0.00471 -0.00839 -0.03247 0.00641 120 3PZ 0.04293 -0.03780 -0.03975 -0.02784 -0.01577 121 13 H 1S 0.20923 0.20805 0.04164 -0.14583 0.08584 122 2S -0.23304 -1.01540 0.03590 -0.39051 0.04522 123 3PX 0.02243 0.03553 -0.00099 0.01335 -0.01569 124 3PY -0.02088 -0.03981 -0.00026 -0.01352 -0.00633 125 3PZ -0.01767 -0.00757 -0.00430 0.03401 -0.00569 126 14 H 1S 0.30711 -0.00084 0.27598 -0.37745 -0.38614 127 2S -0.11964 -0.29526 -0.79728 0.71338 0.92109 128 3PX 0.00469 0.01064 0.02903 -0.03996 -0.02624 129 3PY -0.01659 -0.02259 -0.00950 0.00635 0.01932 130 3PZ -0.02929 -0.00136 -0.03444 0.01666 0.05478 131 15 H 1S 0.30733 -0.00053 -0.27388 0.37633 -0.38906 132 2S -0.12593 -0.29398 0.79367 -0.71150 0.92577 133 3PX 0.00487 0.01065 -0.02907 0.04013 -0.02668 134 3PY 0.01673 0.02251 -0.00931 0.00624 -0.01928 135 3PZ 0.02957 0.00135 -0.03409 0.01634 -0.05483 136 16 H 1S 0.20905 0.20792 -0.04132 0.14909 0.08660 137 2S -0.23600 -1.01555 -0.03759 0.38337 0.04272 138 3PX 0.02258 0.03554 0.00102 -0.01316 -0.01561 139 3PY 0.02095 0.03980 -0.00027 -0.01304 0.00642 140 3PZ 0.01764 0.00770 -0.00431 0.03405 0.00553 141 17 H 1S 0.20984 -0.20863 0.04071 0.14944 -0.08617 142 2S -0.24032 1.01649 0.03779 0.38545 -0.04535 143 3PX -0.02265 0.03554 0.00105 0.01318 -0.01565 144 3PY 0.02119 -0.03987 0.00021 -0.01312 -0.00629 145 3PZ -0.01759 0.00770 -0.00426 -0.03407 0.00562 146 18 H 1S 0.40184 0.17928 0.20530 -0.27025 0.19742 147 2S -0.30259 -0.77081 -0.71426 0.47689 -0.44895 148 3PX 0.00373 0.01530 0.01467 -0.02569 -0.00266 149 3PY -0.01055 -0.00470 0.00834 -0.03236 -0.00638 150 3PZ -0.04318 -0.03791 -0.03971 0.02782 -0.01571 66 67 68 69 70 V V V V V Eigenvalues -- 0.92198 0.93196 0.93877 0.94484 0.95626 1 1 C 1S -0.01535 0.00023 -0.01272 -0.00933 -0.01878 2 2S 0.38926 0.12015 0.54359 0.33063 0.59181 3 2PX -0.03739 0.10792 -0.10212 -0.03570 -0.05111 4 2PY 0.24341 -0.28680 0.21893 0.12820 0.16979 5 2PZ 0.23807 0.16865 0.04289 0.08418 0.19648 6 3S -0.68285 -0.07926 -1.34204 -0.78310 -1.51857 7 3PX -0.22719 -0.05748 -0.11079 0.07497 0.11330 8 3PY -0.60519 0.24472 -0.44980 -0.23306 -0.37550 9 3PZ -0.71467 -0.31346 0.07931 -0.22223 -0.39484 10 4XX 0.04547 0.00605 0.02929 0.02933 0.03924 11 4YY -0.01295 0.09567 -0.00368 -0.02387 0.00766 12 4ZZ -0.02538 -0.08756 -0.00168 0.00570 -0.04433 13 4XY 0.08255 -0.02960 0.05913 0.01322 0.03381 14 4XZ -0.04221 -0.03793 -0.00471 -0.03771 -0.01774 15 4YZ -0.01334 -0.00962 0.06367 0.00929 0.01624 16 2 C 1S 0.00011 0.00370 -0.00009 0.02218 0.01447 17 2S -0.00184 0.00383 0.00211 -0.64630 -0.27069 18 2PX 0.00221 0.27613 -0.00314 0.30607 0.06191 19 2PY 0.05253 0.00113 0.11287 0.00035 -0.00017 20 2PZ 0.20444 -0.00138 -0.06521 -0.00073 0.00041 21 3S 0.00583 0.36472 -0.00819 1.48521 0.68000 22 3PX -0.00401 -0.58253 0.00679 -0.59615 -0.14047 23 3PY -0.62451 -0.00289 -0.25716 0.00041 -0.00037 24 3PZ -0.35428 -0.00213 -0.05964 0.00073 -0.00105 25 4XX 0.00018 0.06137 -0.00046 -0.03716 -0.01893 26 4YY -0.00037 -0.04615 0.00061 -0.05163 0.00393 27 4ZZ 0.00031 0.00960 -0.00026 0.07585 0.02915 28 4XY -0.01898 0.00069 0.05517 0.00018 -0.00002 29 4XZ 0.08121 -0.00128 -0.04218 -0.00025 0.00003 30 4YZ -0.00001 0.07286 -0.00046 -0.05348 0.00478 31 3 C 1S 0.01535 0.00046 0.01274 -0.00935 -0.01875 32 2S -0.38724 0.11395 -0.54718 0.32908 0.59142 33 2PX 0.03858 0.10782 0.10114 -0.03499 -0.05119 34 2PY 0.24563 0.28770 0.21518 -0.12748 -0.16969 35 2PZ 0.23648 -0.16896 0.04619 -0.08568 -0.19577 36 3S 0.68089 -0.06842 1.34770 -0.77707 -1.51804 37 3PX 0.22671 -0.05080 0.10974 0.07471 0.11398 38 3PY -0.60784 -0.24699 -0.44757 0.23182 0.37406 39 3PZ -0.71137 0.32120 0.07337 0.22771 0.39262 40 4XX -0.04523 0.00544 -0.02938 0.02938 0.03907 41 4YY 0.01351 0.09562 0.00217 -0.02385 0.00764 42 4ZZ 0.02483 -0.08725 0.00299 0.00548 -0.04410 43 4XY 0.08287 0.02984 0.05880 -0.01318 -0.03386 44 4XZ -0.04179 0.03794 -0.00571 0.03799 0.01778 45 4YZ 0.01341 -0.01144 -0.06352 0.00892 0.01619 46 4 C 1S 0.01535 0.00023 -0.01267 -0.00941 0.01877 47 2S -0.38622 0.12251 0.54346 0.33243 -0.59162 48 2PX -0.03792 -0.10646 0.10235 0.03559 -0.05091 49 2PY 0.24472 0.28440 -0.21891 -0.12889 0.16954 50 2PZ -0.23702 0.16972 0.04324 0.08552 -0.19636 51 3S 0.67824 -0.08965 -1.34208 -0.78563 1.51784 52 3PX -0.22792 0.05400 0.11002 -0.07290 0.11230 53 3PY -0.60529 -0.23902 0.44966 0.23488 -0.37391 54 3PZ 0.71301 -0.31896 0.07904 -0.22581 0.39496 55 4XX -0.04516 0.00602 0.02917 0.02951 -0.03915 56 4YY 0.01356 0.09565 -0.00372 -0.02392 -0.00755 57 4ZZ 0.02481 -0.08755 -0.00147 0.00562 0.04411 58 4XY -0.08272 -0.02889 0.05918 0.01359 -0.03392 59 4XZ -0.04173 0.03796 0.00479 0.03800 -0.01779 60 4YZ -0.01342 0.01023 -0.06358 -0.00932 0.01631 61 5 C 1S 0.00005 0.00370 -0.00012 0.02218 -0.01447 62 2S -0.00003 0.00382 0.00188 -0.64631 0.27068 63 2PX -0.00141 -0.27613 0.00309 -0.30608 0.06190 64 2PY 0.05254 -0.00028 -0.11288 -0.00031 0.00029 65 2PZ -0.20443 0.00102 -0.06524 0.00074 0.00037 66 3S 0.00208 0.36475 -0.00707 1.48526 -0.67997 67 3PX 0.00222 0.58252 -0.00703 0.59616 -0.14045 68 3PY -0.62453 0.00118 0.25717 0.00228 -0.00165 69 3PZ 0.35427 -0.00230 -0.05963 -0.00264 -0.00121 70 4XX 0.00032 0.06137 -0.00021 -0.03716 0.01893 71 4YY -0.00004 -0.04615 0.00035 -0.05163 -0.00393 72 4ZZ -0.00008 0.00960 -0.00036 0.07585 -0.02915 73 4XY 0.01898 -0.00002 0.05518 0.00023 -0.00005 74 4XZ 0.08120 -0.00065 0.04219 0.00028 -0.00016 75 4YZ -0.00035 -0.07286 0.00022 0.05348 0.00478 76 6 C 1S -0.01535 0.00046 0.01279 -0.00927 0.01875 77 2S 0.39030 0.11160 -0.54725 0.32727 -0.59162 78 2PX 0.03805 -0.10928 -0.10088 0.03509 -0.05140 79 2PY 0.24433 -0.29009 -0.21515 0.12679 -0.16994 80 2PZ -0.23753 -0.16790 0.04581 -0.08434 0.19588 81 3S -0.68553 -0.05807 1.34745 -0.77454 1.51878 82 3PX 0.22599 0.05427 -0.11056 -0.07678 0.11499 83 3PY -0.60775 0.25267 0.44758 -0.22996 0.37566 84 3PZ 0.71301 0.31570 0.07377 0.22415 -0.39249 85 4XX 0.04553 0.00547 -0.02950 0.02920 -0.03916 86 4YY -0.01290 0.09563 0.00214 -0.02380 -0.00775 87 4ZZ -0.02541 -0.08726 0.00320 0.00556 0.04431 88 4XY -0.08270 0.03055 0.05873 -0.01280 0.03375 89 4XZ -0.04226 -0.03792 0.00563 -0.03769 0.01772 90 4YZ 0.01333 0.01083 0.06362 -0.00890 0.01611 91 7 H 1S 0.29071 0.36849 0.39705 -0.21800 -0.27183 92 2S -0.69240 -0.57330 -0.85032 0.48753 0.70856 93 3PX -0.01161 -0.01103 -0.03374 -0.00120 0.03054 94 3PY -0.03766 -0.04138 -0.04305 0.03486 0.03683 95 3PZ 0.01389 -0.00618 0.02661 -0.01702 -0.01226 96 8 H 1S -0.19966 0.04404 0.14366 0.39851 0.15353 97 2S 0.41500 -0.30366 -0.20248 -0.90266 -0.33304 98 3PX 0.01211 -0.03067 -0.00696 -0.01264 -0.00714 99 3PY -0.00810 0.01423 -0.02140 -0.02772 -0.01332 100 3PZ -0.01485 0.00470 0.00195 0.05817 0.02223 101 9 H 1S 0.20292 0.03620 -0.14653 0.39719 0.15360 102 2S -0.42289 -0.29394 0.21297 -0.89966 -0.33425 103 3PX -0.01244 -0.03015 0.00762 -0.01260 -0.00713 104 3PY -0.00801 -0.01452 -0.02128 0.02760 0.01336 105 3PZ -0.01529 -0.00461 0.00232 -0.05805 -0.02230 106 10 H 1S -0.24635 -0.28606 0.22398 -0.14052 0.34152 107 2S 0.82142 0.62436 -0.38151 0.41808 -0.94604 108 3PX 0.01065 -0.00134 -0.00438 0.01440 -0.01576 109 3PY 0.01097 -0.00127 -0.02039 0.00457 -0.01563 110 3PZ 0.04443 0.02702 -0.03185 0.02192 -0.05014 111 11 H 1S -0.24596 -0.29027 -0.21833 -0.14142 -0.34187 112 2S 0.82160 0.63071 0.36892 0.41873 0.94800 113 3PX -0.01067 0.00130 -0.00431 -0.01439 -0.01580 114 3PY 0.01104 -0.00094 0.02036 0.00471 0.01577 115 3PZ -0.04442 -0.02757 -0.03126 -0.02204 -0.05020 116 12 H 1S 0.24344 -0.28985 -0.21811 -0.14289 0.34146 117 2S -0.81596 0.63536 0.36851 0.42309 -0.94689 118 3PX -0.01062 -0.00136 0.00438 0.01451 -0.01586 119 3PY 0.01104 0.00115 -0.02037 -0.00486 0.01584 120 3PZ 0.04412 -0.02774 -0.03119 -0.02223 0.05012 121 13 H 1S 0.29022 0.36257 -0.40152 -0.22064 0.27223 122 2S -0.68998 -0.56038 0.85621 0.49322 -0.70842 123 3PX 0.01147 0.01054 -0.03389 0.00100 0.03050 124 3PY -0.03760 -0.04068 0.04352 0.03516 -0.03687 125 3PZ -0.01383 0.00665 0.02633 0.01716 -0.01223 126 14 H 1S -0.20070 0.04117 -0.14672 0.39762 -0.15334 127 2S 0.41755 -0.30099 0.21336 -0.90154 0.33247 128 3PX -0.01214 0.03051 -0.00753 0.01247 -0.00707 129 3PY -0.00797 0.01451 0.02135 -0.02758 0.01330 130 3PZ 0.01500 -0.00475 0.00238 -0.05818 0.02223 131 15 H 1S 0.20187 0.03909 0.14356 0.39809 -0.15379 132 2S -0.42032 -0.29663 -0.20224 -0.90082 0.33479 133 3PX 0.01241 0.03031 0.00706 0.01278 -0.00719 134 3PY -0.00814 -0.01425 0.02134 0.02774 -0.01337 135 3PZ 0.01515 0.00456 0.00190 0.05805 -0.02230 136 16 H 1S -0.28904 0.36914 0.39731 -0.21654 0.27132 137 2S 0.69095 -0.58035 -0.85008 0.48512 -0.70878 138 3PX -0.01149 0.01127 0.03369 0.00123 0.03053 139 3PY -0.03750 0.04171 0.04304 -0.03469 0.03681 140 3PZ -0.01410 -0.00645 0.02671 -0.01695 0.01233 141 17 H 1S -0.28855 0.36322 -0.40179 -0.21918 -0.27172 142 2S 0.68851 -0.56745 0.85613 0.49082 0.70862 143 3PX 0.01136 -0.01078 0.03384 -0.00103 0.03048 144 3PY -0.03743 0.04100 -0.04351 -0.03499 -0.03685 145 3PZ 0.01403 0.00692 0.02642 0.01709 0.01231 146 18 H 1S 0.24384 -0.28564 0.22376 -0.14200 -0.34112 147 2S -0.81578 0.62900 -0.38123 0.42244 0.94495 148 3PX 0.01060 0.00140 0.00445 -0.01453 -0.01582 149 3PY 0.01097 0.00148 0.02040 -0.00472 -0.01570 150 3PZ -0.04413 0.02719 -0.03178 0.02211 0.05006 71 72 73 74 75 V V V V V Eigenvalues -- 0.98850 1.10977 1.15052 1.25257 1.26537 1 1 C 1S -0.02585 -0.00175 -0.02880 0.01212 0.01315 2 2S -0.81424 0.02689 -0.53882 0.15137 0.04841 3 2PX 0.07892 -0.05226 0.17017 -0.02962 0.01015 4 2PY -0.11096 -0.12405 -0.17407 -0.00296 0.02488 5 2PZ 0.03810 0.05684 0.07261 0.04575 -0.02217 6 3S 1.52414 0.22512 2.12401 -0.50632 -0.31740 7 3PX -0.29100 0.72564 -1.40305 -0.04354 0.11765 8 3PY 0.41319 1.17578 0.24558 0.05739 -0.03561 9 3PZ 0.05496 -0.79980 -0.88084 -0.01357 0.02207 10 4XX -0.06204 -0.11378 -0.01460 -0.21374 0.01899 11 4YY -0.04410 0.00965 -0.10621 0.13975 -0.00876 12 4ZZ -0.03587 0.11003 0.05200 0.10017 0.01177 13 4XY -0.04493 0.05149 0.10732 -0.00360 0.13685 14 4XZ 0.02300 -0.09049 0.02648 -0.18344 -0.00565 15 4YZ -0.00389 0.00233 -0.06084 0.03745 -0.27764 16 2 C 1S -0.02047 0.00002 0.00001 -0.00740 -0.01613 17 2S -0.73520 0.00204 0.00011 0.06529 -0.24287 18 2PX 0.05666 0.00040 -0.00004 0.01218 0.03583 19 2PY 0.00002 0.06821 0.04227 -0.00021 0.00013 20 2PZ -0.00021 -0.31758 0.06942 0.00136 0.00013 21 3S 1.22856 -0.00159 0.00126 0.17094 0.76023 22 3PX -0.26415 -0.00117 0.00053 -0.00750 -0.04889 23 3PY 0.00005 0.25334 -1.79131 -0.00153 -0.00794 24 3PZ 0.00147 2.00902 -0.15903 -0.00880 -0.00124 25 4XX -0.04665 0.00138 0.00036 0.30201 -0.16682 26 4YY -0.07483 -0.00077 0.00035 -0.21649 -0.05202 27 4ZZ -0.01031 -0.00025 -0.00062 -0.07962 0.18070 28 4XY -0.00003 -0.00639 -0.02897 0.00000 -0.00012 29 4XZ 0.00014 0.10064 0.03764 -0.00037 0.00003 30 4YZ -0.03883 0.00075 -0.00066 0.10859 0.19046 31 3 C 1S -0.02586 0.00195 0.02868 0.01206 0.01351 32 2S -0.81487 -0.02297 0.53787 0.15085 0.05460 33 2PX 0.07926 0.05153 -0.17014 -0.02969 0.00921 34 2PY 0.11117 -0.12383 -0.17318 0.00417 -0.02540 35 2PZ -0.03789 0.05634 0.07225 -0.04648 0.02284 36 3S 1.52689 -0.23556 -2.11903 -0.50103 -0.33687 37 3PX -0.29160 -0.72349 1.40455 -0.03634 0.12888 38 3PY -0.41300 1.17706 0.23974 -0.06833 0.03426 39 3PZ -0.05687 -0.80150 -0.87992 0.02157 -0.02673 40 4XX -0.06189 0.11236 0.01459 -0.21575 0.01878 41 4YY -0.04415 -0.00801 0.10596 0.14012 -0.00746 42 4ZZ -0.03600 -0.10961 -0.05196 0.10176 0.01161 43 4XY 0.04507 0.05129 0.10815 0.00341 -0.13551 44 4XZ -0.02309 -0.08872 0.02652 0.18456 0.00628 45 4YZ -0.00374 -0.00213 0.06294 0.03784 -0.27676 46 4 C 1S -0.02586 -0.00189 0.02872 -0.01203 0.01358 47 2S -0.81489 0.02391 0.53890 -0.15028 0.05546 48 2PX -0.07922 0.05191 0.17020 -0.02980 -0.00926 49 2PY 0.11131 0.12388 -0.17380 -0.00405 -0.02538 50 2PZ 0.03773 0.05605 -0.07233 -0.04645 -0.02281 51 3S 1.52694 0.23236 -2.12279 0.50027 -0.34010 52 3PX 0.29176 -0.72724 -1.40340 -0.03594 -0.12829 53 3PY -0.41367 -1.17647 0.24475 0.06798 0.03473 54 3PZ 0.05727 -0.79893 0.88112 0.02109 0.02704 55 4XX -0.06199 -0.11233 0.01460 0.21581 0.01937 56 4YY -0.04411 0.00826 0.10612 -0.14020 -0.00731 57 4ZZ -0.03591 0.10946 -0.05203 -0.10164 0.01102 58 4XY -0.04505 0.05140 -0.10819 0.00280 0.13547 59 4XZ -0.02302 0.08877 0.02657 -0.18452 0.00591 60 4YZ 0.00372 -0.00186 -0.06306 0.03741 0.27683 61 5 C 1S -0.02047 -0.00010 0.00004 0.00740 -0.01613 62 2S -0.73521 -0.00305 0.00060 -0.06528 -0.24286 63 2PX -0.05666 -0.00067 0.00029 0.01218 -0.03583 64 2PY -0.00018 -0.06821 0.04226 0.00006 0.00008 65 2PZ -0.00013 -0.31757 -0.06942 0.00142 0.00013 66 3S 1.22859 0.00728 -0.00146 -0.17099 0.76017 67 3PX 0.26415 0.00336 -0.00090 -0.00752 0.04889 68 3PY 0.00034 -0.25331 -1.79131 0.00174 -0.00849 69 3PZ -0.00082 2.00902 0.15907 -0.00861 0.00069 70 4XX -0.04665 -0.00137 0.00073 -0.30201 -0.16682 71 4YY -0.07483 0.00047 0.00016 0.21649 -0.05202 72 4ZZ -0.01031 0.00046 -0.00074 0.07962 0.18070 73 4XY 0.00011 -0.00638 0.02897 0.00066 -0.00008 74 4XZ 0.00030 -0.10064 0.03763 0.00131 0.00033 75 4YZ 0.03883 0.00056 0.00060 0.10859 -0.19046 76 6 C 1S -0.02585 0.00181 -0.02875 -0.01214 0.01307 77 2S -0.81421 -0.02594 -0.53779 -0.15194 0.04756 78 2PX -0.07896 -0.05187 -0.17011 -0.02951 -0.01010 79 2PY -0.11082 0.12401 -0.17345 0.00308 0.02490 80 2PZ -0.03826 0.05714 -0.07253 0.04578 0.02219 81 3S 1.52406 -0.22838 2.12024 0.50711 -0.31418 82 3PX 0.29084 0.72184 1.40423 -0.04391 -0.11823 83 3PY 0.41253 -1.17639 0.24053 -0.05774 -0.03518 84 3PZ -0.05458 -0.80241 0.87960 -0.01403 -0.02176 85 4XX -0.06193 0.11381 -0.01459 0.21368 0.01840 86 4YY -0.04414 -0.00940 -0.10604 -0.13968 -0.00891 87 4ZZ -0.03596 -0.11019 0.05193 -0.10028 0.01235 88 4XY 0.04495 0.05139 -0.10728 -0.00420 -0.13689 89 4XZ 0.02307 0.09044 0.02644 0.18348 -0.00602 90 4YZ 0.00390 0.00260 0.06073 0.03787 0.27757 91 7 H 1S -0.05492 0.24812 0.33061 0.00619 0.07855 92 2S -0.74221 0.14601 0.58521 0.05406 0.11478 93 3PX -0.01477 -0.05330 0.02688 0.05924 0.02322 94 3PY -0.01168 0.03630 0.00413 -0.04093 -0.00220 95 3PZ 0.01683 -0.00989 -0.06662 -0.03913 0.10077 96 8 H 1S -0.01643 -0.31319 -0.10870 -0.06736 -0.03225 97 2S -0.47057 -0.48014 0.03795 0.02327 -0.14842 98 3PX 0.00782 0.02615 0.00144 -0.08397 0.02719 99 3PY -0.00402 -0.00505 -0.01845 0.05616 0.05330 100 3PZ 0.01830 0.04911 -0.00813 -0.05698 0.04494 101 9 H 1S -0.01565 0.31243 0.10841 -0.06954 -0.03165 102 2S -0.47027 0.48147 -0.03727 0.01856 -0.14829 103 3PX 0.00777 -0.02700 -0.00158 -0.08366 0.02715 104 3PY 0.00399 -0.00570 -0.01803 -0.05625 -0.05358 105 3PZ -0.01825 0.04963 -0.00786 0.05639 -0.04500 106 10 H 1S -0.06368 -0.18945 0.21671 -0.02443 0.10590 107 2S -0.33532 -0.04327 -0.10061 -0.08603 -0.06865 108 3PX -0.00772 -0.04533 0.01935 -0.08264 -0.00770 109 3PY 0.00716 -0.02224 0.00269 -0.01871 -0.11451 110 3PZ 0.00020 -0.00030 0.00247 0.00858 -0.00249 111 11 H 1S -0.06348 0.18911 0.21706 0.02422 0.10629 112 2S -0.33556 0.04367 -0.10160 0.08581 -0.06838 113 3PX 0.00769 -0.04532 -0.01936 -0.08257 0.00784 114 3PY 0.00718 0.02217 0.00274 0.01852 -0.11456 115 3PZ -0.00019 -0.00026 -0.00248 0.00860 0.00235 116 12 H 1S -0.06359 0.18919 -0.21838 -0.02531 0.10638 117 2S -0.33679 0.04104 0.10175 -0.08618 -0.06677 118 3PX -0.00771 0.04453 -0.01939 -0.08321 -0.00803 119 3PY -0.00723 -0.02197 0.00188 0.01876 0.11434 120 3PZ -0.00018 -0.00024 0.00241 -0.00870 0.00225 121 13 H 1S -0.05517 -0.24694 0.33133 -0.00629 0.07905 122 2S -0.74236 -0.14511 0.58665 -0.05403 0.11500 123 3PX 0.01477 -0.05338 -0.02685 0.05936 -0.02308 124 3PY -0.01171 -0.03631 0.00429 0.04088 -0.00219 125 3PZ -0.01681 -0.00987 0.06663 -0.03902 -0.10090 126 14 H 1S -0.01647 0.31278 -0.10873 0.06731 -0.03217 127 2S -0.46978 0.47880 0.03801 -0.02307 -0.14890 128 3PX -0.00784 0.02642 -0.00141 -0.08413 -0.02720 129 3PY -0.00401 0.00519 -0.01839 -0.05609 0.05336 130 3PZ -0.01823 0.04912 0.00817 -0.05685 -0.04491 131 15 H 1S -0.01561 -0.31285 0.10836 0.06960 -0.03172 132 2S -0.47108 -0.48281 -0.03723 -0.01874 -0.14780 133 3PX -0.00775 -0.02673 0.00162 -0.08350 -0.02713 134 3PY 0.00399 0.00556 -0.01809 0.05633 -0.05352 135 3PZ 0.01832 0.04962 0.00782 0.05651 0.04503 136 16 H 1S -0.05496 0.24813 -0.33126 -0.00792 0.07597 137 2S -0.74121 0.14485 -0.58632 -0.05665 0.11061 138 3PX 0.01467 0.05391 0.02701 0.05836 -0.02313 139 3PY 0.01164 -0.03672 0.00404 -0.04038 0.00204 140 3PZ 0.01691 -0.00956 0.06586 0.03923 0.10138 141 17 H 1S -0.05520 -0.24694 -0.33200 0.00801 0.07647 142 2S -0.74136 -0.14392 -0.58777 0.05663 0.11082 143 3PX -0.01466 0.05399 -0.02698 0.05848 0.02299 144 3PY 0.01167 0.03672 0.00420 0.04033 0.00203 145 3PZ -0.01690 -0.00953 -0.06587 0.03912 -0.10150 146 18 H 1S -0.06378 -0.18952 -0.21804 0.02552 0.10599 147 2S -0.33656 -0.04065 0.10076 0.08640 -0.06705 148 3PX 0.00774 0.04455 0.01938 -0.08328 0.00790 149 3PY -0.00721 0.02203 0.00183 -0.01896 0.11430 150 3PZ 0.00019 -0.00028 -0.00240 -0.00868 -0.00239 76 77 78 79 80 V V V V V Eigenvalues -- 1.32607 1.43876 1.44997 1.52218 1.59184 1 1 C 1S -0.01312 -0.09262 -0.06127 0.01742 0.03129 2 2S -0.30856 -1.09931 -0.99491 0.16948 0.30897 3 2PX -0.08073 0.03832 -0.14116 -0.04783 -0.05624 4 2PY 0.14641 0.02883 0.26162 0.10870 0.08962 5 2PZ 0.00519 0.02572 0.00424 -0.01692 -0.02417 6 3S 0.33071 4.02294 2.05363 -1.00365 -1.38476 7 3PX 1.06093 0.63654 0.10748 -0.15300 0.11069 8 3PY 0.16069 -0.12433 -0.81948 -0.46099 -0.54452 9 3PZ -0.05204 -0.39761 0.55436 0.30531 0.47605 10 4XX -0.02764 -0.07981 -0.07513 0.03453 -0.26498 11 4YY -0.02483 -0.01304 -0.01329 -0.00395 0.19607 12 4ZZ -0.00877 -0.03135 -0.04561 -0.02407 0.09320 13 4XY -0.00168 0.01726 -0.00639 -0.11869 -0.01739 14 4XZ -0.03081 -0.07608 0.02706 0.06649 -0.20962 15 4YZ -0.05982 -0.01251 -0.04049 0.17272 0.04207 16 2 C 1S -0.09103 0.00029 0.00007 -0.01344 0.00044 17 2S -1.43167 0.00396 0.00094 -0.21169 0.00410 18 2PX -0.17764 0.00024 -0.00006 -0.13277 -0.00132 19 2PY -0.00009 -0.18397 -0.00748 0.00024 -0.04945 20 2PZ -0.00032 0.05037 -0.06997 -0.00022 0.08197 21 3S 3.74240 -0.01112 -0.00319 0.29794 -0.02154 22 3PX 0.16957 -0.00065 0.00022 0.32023 0.00128 23 3PY -0.00049 -0.47201 -0.70092 -0.00295 0.75028 24 3PZ 0.00208 -0.60214 -0.34089 0.00297 -0.62883 25 4XX -0.08098 0.00051 0.00035 0.24206 0.00498 26 4YY -0.10817 -0.00013 0.00028 0.01720 -0.00273 27 4ZZ -0.01628 0.00016 -0.00053 -0.27976 -0.00191 28 4XY -0.00013 -0.05777 -0.01380 -0.00010 0.06322 29 4XZ 0.00017 0.01960 -0.05479 0.00044 -0.07998 30 4YZ 0.04456 0.00012 -0.00056 -0.32060 -0.00125 31 3 C 1S -0.01286 0.09265 0.06131 0.01748 -0.03176 32 2S -0.30562 1.10023 0.99533 0.16925 -0.31351 33 2PX -0.08071 -0.03837 0.14088 -0.04903 0.05619 34 2PY -0.14677 0.02928 0.26142 -0.11033 0.08956 35 2PZ -0.00508 0.02543 0.00445 0.01714 -0.02499 36 3S 0.31857 -4.02325 -2.05657 -1.00967 1.40030 37 3PX 1.05750 -0.64208 -0.11021 -0.14916 -0.12385 38 3PY -0.15669 -0.12319 -0.81667 0.46827 -0.53860 39 3PZ 0.04961 -0.39709 0.55218 -0.31131 0.48412 40 4XX -0.02714 0.07968 0.07546 0.03262 0.26112 41 4YY -0.02475 0.01344 0.01307 -0.00264 -0.19312 42 4ZZ -0.00899 0.03130 0.04545 -0.02363 -0.09278 43 4XY 0.00186 0.01703 -0.00582 0.11919 -0.01775 44 4XZ 0.03024 -0.07589 0.02633 -0.06502 -0.20634 45 4YZ -0.05991 0.01234 0.04185 0.17352 -0.04241 46 4 C 1S 0.01283 -0.09274 0.06113 -0.01764 0.03126 47 2S 0.30508 -1.10141 0.99324 -0.17182 0.30882 48 2PX -0.08061 -0.03823 -0.14098 -0.04837 0.05579 49 2PY 0.14658 -0.02932 0.26192 0.10958 -0.08903 50 2PZ -0.00529 0.02555 -0.00455 0.01706 -0.02385 51 3S -0.31700 4.02753 -2.04753 1.01431 -1.38211 52 3PX 1.05778 -0.64008 0.10943 -0.15051 -0.11141 53 3PY 0.15685 0.12421 -0.81925 -0.46621 0.54147 54 3PZ 0.04974 -0.39828 -0.55305 -0.30951 0.47403 55 4XX 0.02700 -0.07975 0.07505 -0.03237 -0.26480 56 4YY 0.02468 -0.01331 0.01313 0.00258 0.19571 57 4ZZ 0.00910 -0.03142 0.04565 0.02314 0.09342 58 4XY 0.00185 0.01753 0.00602 0.11879 -0.01593 59 4XZ -0.03024 0.07596 0.02669 0.06462 0.20918 60 4YZ -0.05992 0.01283 -0.04152 0.17298 -0.04075 61 5 C 1S 0.09103 -0.00005 0.00022 0.01344 0.00047 62 2S 1.43166 -0.00131 0.00310 0.21167 0.00517 63 2PX -0.17764 0.00065 -0.00007 -0.13278 0.00033 64 2PY 0.00021 0.18397 -0.00751 -0.00036 0.04945 65 2PZ -0.00040 0.05038 0.06996 -0.00064 0.08198 66 3S -3.74239 0.00024 -0.00985 -0.29788 -0.02042 67 3PX 0.16959 -0.00062 0.00010 0.32024 -0.00029 68 3PY 0.00140 0.47188 -0.70100 0.00477 -0.75033 69 3PZ 0.00209 -0.60209 0.34099 0.00356 -0.62893 70 4XX 0.08098 -0.00051 -0.00001 -0.24206 0.00241 71 4YY 0.10817 0.00011 0.00006 -0.01720 -0.00237 72 4ZZ 0.01628 0.00015 0.00018 0.27976 0.00034 73 4XY 0.00002 -0.05777 0.01381 -0.00052 0.06322 74 4XZ -0.00016 -0.01961 -0.05478 0.00011 0.07998 75 4YZ 0.04456 -0.00002 -0.00014 -0.32060 -0.00172 76 6 C 1S 0.01315 0.09251 -0.06148 -0.01727 -0.03179 77 2S 0.30910 1.09779 -0.99739 -0.16690 -0.31369 78 2PX -0.08082 0.03851 0.14105 -0.04848 -0.05664 79 2PY -0.14660 -0.02869 0.26112 -0.10945 -0.09015 80 2PZ 0.00497 0.02560 -0.00415 -0.01699 -0.02532 81 3S -0.33228 -4.01795 2.06405 0.99895 1.40297 82 3PX 1.06064 0.63850 -0.10847 -0.15169 0.12315 83 3PY -0.16053 0.12303 -0.81694 0.46305 0.54168 84 3PZ -0.05191 -0.39658 -0.55335 0.30709 0.48627 85 4XX 0.02779 0.07971 -0.07556 -0.03478 0.26131 86 4YY 0.02489 0.01316 -0.01324 0.00401 -0.19352 87 4ZZ 0.00866 0.03122 -0.04542 0.02456 -0.09255 88 4XY -0.00168 0.01676 0.00619 -0.11909 -0.01918 89 4XZ 0.03081 0.07602 0.02667 -0.06689 0.20679 90 4YZ -0.05981 -0.01200 0.04082 0.17325 0.04368 91 7 H 1S 0.00461 0.33369 0.09768 0.12694 -0.24248 92 2S 0.20170 0.30446 -0.16286 0.28540 -0.37941 93 3PX 0.01577 -0.03847 -0.02754 -0.09124 -0.08597 94 3PY 0.00667 0.02953 -0.00418 0.04683 0.07171 95 3PZ 0.00429 0.02077 0.04399 -0.09599 0.11672 96 8 H 1S -0.35684 0.09017 0.02687 -0.04775 0.11794 97 2S -0.45127 0.23586 -0.08509 0.04790 0.21287 98 3PX 0.00435 -0.05253 0.01797 -0.04205 -0.05330 99 3PY 0.01134 0.03093 0.00230 -0.10027 0.07535 100 3PZ -0.00393 -0.02604 0.00900 -0.07254 -0.03747 101 9 H 1S -0.35622 -0.08821 -0.02632 -0.04663 -0.11469 102 2S -0.45051 -0.23335 0.08605 0.04935 -0.20849 103 3PX 0.00433 0.05236 -0.01811 -0.04226 0.05150 104 3PY -0.01126 0.03069 0.00245 0.09967 0.07656 105 3PZ 0.00408 -0.02602 0.00913 0.07271 -0.03532 106 10 H 1S 0.10228 0.35808 -0.37182 0.00130 -0.00921 107 2S 0.09775 0.29765 -0.51835 -0.00639 0.04090 108 3PX 0.01326 -0.04569 -0.03291 0.00400 -0.07017 109 3PY 0.04071 -0.00284 -0.09326 0.01529 0.06202 110 3PZ 0.00123 0.00715 0.00903 -0.00098 0.01833 111 11 H 1S -0.10215 -0.35845 -0.37133 -0.00029 0.00960 112 2S -0.09729 -0.29766 -0.51761 0.00770 -0.03787 113 3PX 0.01327 -0.04570 0.03301 0.00356 -0.07333 114 3PY -0.04068 0.00254 -0.09335 -0.01518 -0.06228 115 3PZ 0.00118 0.00715 -0.00911 -0.00090 0.01888 116 12 H 1S 0.10129 -0.35908 0.37077 0.00059 0.00985 117 2S 0.09611 -0.29876 0.51669 -0.00725 -0.03728 118 3PX 0.01339 0.04556 0.03278 0.00300 0.07314 119 3PY -0.04078 -0.00216 -0.09379 -0.01558 0.06218 120 3PZ -0.00116 0.00720 0.00918 0.00077 0.01891 121 13 H 1S -0.00476 -0.33436 0.09652 -0.12716 0.23881 122 2S -0.20150 -0.30467 -0.16486 -0.28460 0.37556 123 3PX 0.01573 -0.03852 0.02727 -0.09123 -0.08671 124 3PY -0.00669 -0.02948 -0.00439 -0.04682 -0.07149 125 3PZ 0.00435 0.02060 -0.04410 -0.09560 0.11517 126 14 H 1S 0.35688 -0.08915 0.02753 0.04791 -0.11451 127 2S 0.45180 -0.23494 -0.08429 -0.04696 -0.20916 128 3PX 0.00439 -0.05267 -0.01806 -0.04178 -0.05198 129 3PY -0.01133 -0.03095 0.00251 0.10031 -0.07527 130 3PZ -0.00388 -0.02599 -0.00911 -0.07224 -0.03608 131 15 H 1S 0.35618 0.08921 -0.02568 0.04646 0.11815 132 2S 0.44997 0.23431 0.08676 -0.05029 0.21226 133 3PX 0.00429 0.05223 0.01801 -0.04252 0.05284 134 3PY 0.01126 -0.03067 0.00225 -0.09963 -0.07665 135 3PZ 0.00413 -0.02608 -0.00902 0.07301 -0.03673 136 16 H 1S -0.00257 0.33358 -0.09838 -0.12495 -0.24304 137 2S -0.20005 0.30506 0.16176 -0.28182 -0.38104 138 3PX 0.01604 0.03825 -0.02737 -0.09191 0.08526 139 3PY 0.00643 -0.02950 -0.00415 0.04718 -0.07162 140 3PZ -0.00406 0.02084 -0.04438 0.09508 0.11774 141 17 H 1S 0.00272 -0.33427 -0.09711 0.12517 0.23934 142 2S 0.19985 -0.30523 0.16387 0.28104 0.37716 143 3PX 0.01600 0.03830 0.02709 -0.09190 0.08599 144 3PY -0.00645 0.02945 -0.00437 -0.04717 0.07138 145 3PZ -0.00412 0.02068 0.04448 0.09469 0.11619 146 18 H 1S -0.10142 0.35883 0.37114 -0.00160 -0.00948 147 2S -0.09657 0.29892 0.51733 0.00594 0.04029 148 3PX 0.01337 0.04554 -0.03270 0.00344 0.06996 149 3PY 0.04081 0.00243 -0.09371 0.01568 -0.06188 150 3PZ -0.00122 0.00719 -0.00910 0.00085 0.01835 81 82 83 84 85 V V V V V Eigenvalues -- 1.59732 1.62158 1.64436 1.72815 1.75364 1 1 C 1S 0.02698 0.01165 0.02947 -0.00124 -0.03208 2 2S 0.25127 0.17062 0.39166 -0.05075 -0.29244 3 2PX -0.00736 0.06176 0.10449 0.18948 -0.00916 4 2PY 0.02612 -0.01183 0.00453 0.13362 -0.02276 5 2PZ -0.06029 -0.04721 -0.04161 0.00509 -0.07395 6 3S -0.94896 -0.29502 -1.32105 0.05362 1.44682 7 3PX 0.60394 0.08272 0.29834 -0.31490 0.17307 8 3PY 0.14924 -0.00858 0.40735 -0.15283 -0.18641 9 3PZ 0.54173 0.44337 0.24708 -0.28026 0.06214 10 4XX 0.18297 -0.09601 -0.09653 -0.26150 -0.11680 11 4YY -0.13098 0.13194 0.05628 0.24092 0.06066 12 4ZZ -0.02612 -0.02089 0.06161 0.02649 0.03449 13 4XY -0.05258 0.17822 -0.00114 0.07872 -0.00240 14 4XZ 0.13662 -0.12175 -0.07144 0.12580 -0.11329 15 4YZ 0.06393 -0.26013 -0.06340 0.15460 -0.15939 16 2 C 1S -0.04958 -0.00010 -0.07363 -0.00044 0.01232 17 2S -0.49901 -0.00229 -0.88072 -0.00426 0.30816 18 2PX 0.07537 -0.00063 0.00029 0.00023 0.07291 19 2PY -0.00143 -0.08948 0.00052 -0.19066 0.00107 20 2PZ 0.00184 0.08609 -0.00077 -0.03898 0.00047 21 3S 2.24615 0.00437 3.14175 0.01542 -1.05697 22 3PX 0.01404 0.00313 0.39695 0.00067 -0.49975 23 3PY 0.01234 0.52622 -0.00518 0.04946 -0.00154 24 3PZ -0.01441 -0.74011 0.00473 0.17313 -0.00139 25 4XX -0.37505 0.00315 -0.03849 -0.00075 -0.14640 26 4YY 0.27075 -0.00194 0.11576 -0.00045 0.13167 27 4ZZ 0.06418 -0.00138 -0.14493 0.00076 -0.00743 28 4XY 0.00130 0.08277 -0.00059 0.31268 -0.00184 29 4XZ -0.00101 -0.01405 0.00015 0.08981 -0.00069 30 4YZ -0.04002 -0.00082 -0.25792 -0.00009 -0.26450 31 3 C 1S 0.02626 -0.01166 0.02991 0.00144 -0.03184 32 2S 0.24342 -0.16875 0.39775 0.05379 -0.29084 33 2PX -0.00722 -0.06003 0.10560 -0.18884 -0.00725 34 2PY -0.02432 -0.01146 -0.00370 0.13361 0.02141 35 2PZ 0.05884 -0.04786 0.04233 0.00525 0.07400 36 3S -0.92136 0.29005 -1.33522 -0.06216 1.43995 37 3PX 0.59826 -0.08927 0.29804 0.32000 0.16998 38 3PY -0.16187 -0.01302 -0.41016 -0.15670 0.18907 39 3PZ -0.52306 0.45006 -0.25239 -0.27872 -0.06111 40 4XX 0.18996 0.09184 -0.09865 0.26005 -0.11850 41 4YY -0.13724 -0.12880 0.05853 -0.24074 0.06273 42 4ZZ -0.02756 0.02187 0.06199 -0.02520 0.03448 43 4XY 0.05495 0.17708 -0.00124 0.07974 0.00159 44 4XZ -0.14282 -0.11846 0.07359 0.12813 0.11094 45 4YZ 0.06792 0.25821 -0.06689 -0.15452 -0.15662 46 4 C 1S 0.02675 -0.01166 0.02977 0.00166 0.03187 47 2S 0.24775 -0.16872 0.39594 0.05572 0.29148 48 2PX 0.00827 0.06015 -0.10570 0.18887 -0.00918 49 2PY -0.02630 -0.01162 -0.00380 0.13342 -0.02203 50 2PZ -0.05922 0.04772 -0.04231 -0.00480 0.07375 51 3S -0.94270 0.29014 -1.32908 -0.07200 -1.44066 52 3PX -0.60196 0.08853 -0.29912 -0.31833 0.17267 53 3PY -0.14970 -0.01185 -0.40931 -0.15804 -0.18923 54 3PZ 0.53200 -0.44954 0.25216 0.27821 -0.06208 55 4XX 0.18461 0.09120 -0.09835 0.26107 0.11739 56 4YY -0.13353 -0.12883 0.05835 -0.24096 -0.06141 57 4ZZ -0.02556 0.02252 0.06175 -0.02581 -0.03460 58 4XY -0.05562 -0.17757 0.00139 -0.08004 0.00246 59 4XZ -0.13864 -0.11810 0.07334 0.12719 -0.11327 60 4YZ -0.06881 -0.25846 0.06671 0.15356 -0.15764 61 5 C 1S -0.04958 -0.00012 -0.07363 -0.00049 -0.01231 62 2S -0.49901 -0.00251 -0.88072 -0.00588 -0.30803 63 2PX -0.07537 0.00066 -0.00028 0.00016 0.07291 64 2PY -0.00009 -0.08948 0.00086 -0.19066 0.00056 65 2PZ -0.00017 -0.08610 0.00077 0.03898 -0.00020 66 3S 2.24617 0.00380 3.14176 0.02152 1.05648 67 3PX -0.01402 -0.00177 -0.39697 -0.00457 -0.49969 68 3PY -0.00192 0.52627 -0.00415 0.04947 0.00066 69 3PZ 0.00191 0.74015 -0.00485 -0.17314 0.00069 70 4XX -0.37507 0.00348 -0.03849 0.00044 0.14640 71 4YY 0.27076 -0.00172 0.11576 -0.00137 -0.13163 72 4ZZ 0.06419 -0.00195 -0.14492 0.00071 0.00739 73 4XY 0.00061 -0.08278 0.00104 -0.31269 0.00033 74 4XZ 0.00133 -0.01407 0.00004 0.08980 -0.00100 75 4YZ 0.04001 0.00195 0.25791 -0.00168 -0.26447 76 6 C 1S 0.02649 0.01165 0.02961 -0.00102 0.03203 77 2S 0.24695 0.17067 0.39347 -0.04878 0.29167 78 2PX 0.00630 -0.06163 -0.10438 -0.18945 -0.00722 79 2PY 0.02414 -0.01165 0.00443 0.13381 0.02213 80 2PZ 0.05990 0.04735 0.04163 -0.00555 -0.07419 81 3S -0.92759 -0.29508 -1.32718 0.04366 -1.44559 82 3PX -0.60027 -0.08348 -0.29726 0.31659 0.17048 83 3PY 0.16143 -0.00983 0.40821 -0.15149 0.18610 84 3PZ -0.53276 -0.44394 -0.24731 0.28078 0.06107 85 4XX 0.18831 -0.09670 -0.09682 -0.26048 0.11792 86 4YY -0.13470 0.13194 0.05645 0.24071 -0.06196 87 4ZZ -0.02809 -0.02022 0.06184 0.02589 -0.03441 88 4XY 0.05189 -0.17771 0.00129 -0.07841 -0.00158 89 4XZ 0.14081 -0.12214 -0.07169 0.12674 0.11100 90 4YZ -0.06303 0.25988 0.06358 -0.15557 -0.15834 91 7 H 1S 0.18856 -0.09852 0.13204 0.05380 -0.11712 92 2S 0.17440 -0.04678 0.03537 0.00554 -0.05174 93 3PX -0.03266 -0.08196 0.09948 -0.05076 0.12689 94 3PY -0.00770 0.05290 -0.06332 0.02682 -0.06210 95 3PZ -0.07914 -0.03116 -0.01526 -0.00247 -0.02982 96 8 H 1S -0.18544 0.15589 -0.27166 -0.05275 0.01121 97 2S -0.18885 0.25121 -0.26178 -0.00873 0.00621 98 3PX 0.07204 -0.10494 0.01298 0.02607 0.04736 99 3PY -0.00881 0.02106 -0.16772 -0.01042 -0.21052 100 3PZ 0.06342 -0.07593 -0.05437 0.00734 -0.05186 101 9 H 1S -0.19092 -0.15643 -0.26969 0.04915 0.01089 102 2S -0.19883 -0.25200 -0.25802 0.00589 0.00562 103 3PX 0.07513 0.10370 0.01139 -0.02517 0.04808 104 3PY 0.01085 0.02252 0.16716 -0.01017 0.21095 105 3PZ -0.06560 -0.07418 0.05549 0.00727 0.05155 106 10 H 1S -0.02286 -0.01389 0.06568 0.03835 0.16575 107 2S -0.17385 -0.09972 0.02227 0.10356 0.21262 108 3PX -0.15147 0.10207 0.13650 0.01588 -0.07714 109 3PY -0.00471 -0.13821 -0.08903 0.08472 0.14245 110 3PZ 0.03153 -0.03399 -0.01465 0.00736 0.00167 111 11 H 1S -0.02330 -0.01369 0.06522 0.03712 -0.16605 112 2S -0.17513 -0.09927 0.02168 0.10194 -0.21338 113 3PX 0.15003 -0.10192 -0.13645 -0.01645 -0.07815 114 3PY -0.00606 -0.13800 -0.08888 0.08365 -0.14335 115 3PZ -0.03118 0.03386 0.01454 -0.00726 0.00182 116 12 H 1S -0.02293 0.01538 0.06599 -0.03484 0.16544 117 2S -0.17327 0.10313 0.02080 -0.09978 0.21306 118 3PX -0.15163 -0.09707 0.13827 -0.01587 -0.07808 119 3PY 0.00357 -0.13707 0.09042 0.08253 -0.14307 120 3PZ -0.03200 -0.03290 0.01504 0.00729 -0.00181 121 13 H 1S 0.19297 -0.09815 0.13160 0.05431 0.11687 122 2S 0.18162 -0.04605 0.03499 0.00567 0.05118 123 3PX 0.03096 0.08196 -0.09926 0.05185 0.12706 124 3PY -0.00910 0.05280 -0.06310 0.02742 0.06209 125 3PZ 0.08158 0.03153 0.01525 0.00217 -0.02993 126 14 H 1S -0.18777 0.15584 -0.27175 -0.05270 -0.01106 127 2S -0.19313 0.25137 -0.26214 -0.00857 -0.00594 128 3PX -0.07329 0.10517 -0.01309 -0.02568 0.04780 129 3PY -0.01025 0.02049 -0.16771 -0.00878 0.21101 130 3PZ -0.06405 0.07601 0.05439 -0.00762 -0.05193 131 15 H 1S -0.18859 -0.15649 -0.26960 0.04921 -0.01094 132 2S -0.19457 -0.25187 -0.25767 0.00607 -0.00582 133 3PX -0.07388 -0.10349 -0.01129 0.02556 0.04766 134 3PY 0.00940 0.02310 0.16717 -0.01181 -0.21040 135 3PZ 0.06498 0.07410 -0.05546 -0.00701 0.05148 136 16 H 1S 0.19046 0.09696 0.13061 -0.05288 0.11834 137 2S 0.17599 0.04496 0.03554 -0.00487 0.05292 138 3PX 0.03133 -0.08404 -0.09823 -0.05082 0.12725 139 3PY 0.00865 0.05352 0.06250 0.02680 -0.06214 140 3PZ -0.07862 0.03246 -0.01581 0.00251 0.02914 141 17 H 1S 0.19488 0.09657 0.13018 -0.05340 -0.11811 142 2S 0.18322 0.04418 0.03517 -0.00501 -0.05238 143 3PX -0.02963 0.08403 0.09801 0.05192 0.12742 144 3PY 0.01004 0.05341 0.06227 0.02740 0.06213 145 3PZ 0.08107 -0.03284 0.01581 -0.00221 0.02926 146 18 H 1S -0.02248 0.01557 0.06644 -0.03606 -0.16521 147 2S -0.17200 0.10358 0.02138 -0.10139 -0.21237 148 3PX 0.15307 0.09721 -0.13832 0.01530 -0.07704 149 3PY 0.00221 -0.13726 0.09057 0.08360 0.14221 150 3PZ 0.03234 0.03303 -0.01516 -0.00738 -0.00166 86 87 88 89 90 V V V V V Eigenvalues -- 1.75604 1.80422 1.82319 1.85205 1.89758 1 1 C 1S 0.03273 0.00537 -0.01383 -0.05970 -0.01160 2 2S 0.38908 0.15538 0.29883 -0.69960 0.34432 3 2PX 0.00985 0.08669 -0.05212 -0.05248 0.21813 4 2PY 0.01240 -0.03682 -0.15108 -0.03392 -0.00948 5 2PZ 0.04083 -0.09806 -0.07832 -0.02254 -0.11526 6 3S -1.49095 -0.14928 -0.34269 2.71322 -0.39807 7 3PX 0.28619 0.11065 -0.12525 0.29811 -0.23008 8 3PY 0.40987 0.13161 0.39038 0.08696 0.17266 9 3PZ -0.25677 0.62577 0.26088 -0.24393 0.20985 10 4XX -0.03387 0.16807 -0.00295 0.04957 -0.24261 11 4YY -0.04003 -0.03383 -0.10589 0.00223 0.09058 12 4ZZ 0.08351 -0.13509 0.04753 -0.06435 0.07029 13 4XY -0.15328 0.15374 -0.09180 -0.14456 0.01559 14 4XZ -0.14202 0.23097 -0.05740 0.05245 0.31926 15 4YZ 0.11462 -0.12533 -0.31053 -0.13530 0.01313 16 2 C 1S -0.07895 -0.00014 -0.00031 0.02936 -0.00847 17 2S -0.76311 -0.00036 -0.00484 0.49019 -0.38489 18 2PX 0.01906 0.00019 0.00010 -0.03949 -0.08769 19 2PY 0.00112 -0.08658 0.22323 0.00173 -0.00035 20 2PZ 0.00043 -0.05109 0.08906 0.00062 -0.00014 21 3S 2.87794 0.00177 0.01857 -1.89079 0.86496 22 3PX 0.34708 -0.00069 0.00246 -0.08590 0.38500 23 3PY -0.00263 0.44313 -0.22716 -0.00358 0.00059 24 3PZ -0.00045 -0.30158 -0.30483 -0.00066 0.00045 25 4XX -0.01109 0.00012 -0.00143 0.26843 0.14189 26 4YY -0.24895 -0.00133 0.00174 -0.31916 -0.05552 27 4ZZ 0.19709 0.00097 -0.00019 0.02952 -0.06303 28 4XY -0.00212 0.09503 -0.32213 -0.00278 0.00048 29 4XZ -0.00082 0.11126 -0.08855 -0.00108 0.00015 30 4YZ 0.17137 -0.00005 0.00041 -0.01298 -0.00800 31 3 C 1S 0.03298 -0.00552 0.01477 -0.05923 -0.01165 32 2S 0.39261 -0.15645 -0.28679 -0.70084 0.34555 33 2PX 0.01260 -0.08716 0.05335 -0.05146 0.21825 34 2PY -0.01287 -0.03663 -0.15139 0.03226 0.00989 35 2PZ -0.04023 -0.09804 -0.07863 0.02184 0.11585 36 3S -1.49936 0.15467 0.29756 2.70802 -0.39836 37 3PX 0.28217 -0.10807 0.12112 0.29745 -0.23096 38 3PY -0.41167 0.13074 0.38894 -0.08348 -0.17398 39 3PZ 0.25508 0.62798 0.25721 0.24338 -0.21046 40 4XX -0.03498 -0.16873 0.00233 0.05074 -0.24271 41 4YY -0.03829 0.03377 0.10559 0.00417 0.09048 42 4ZZ 0.08308 0.13561 -0.04651 -0.06637 0.07028 43 4XY 0.15095 0.15571 -0.09378 0.14181 -0.01484 44 4XZ 0.13897 0.23181 -0.05747 -0.05352 -0.31982 45 4YZ 0.11543 0.12528 0.31286 -0.13285 0.01267 46 4 C 1S 0.03286 -0.00523 -0.01475 0.05932 -0.01162 47 2S 0.39092 -0.15327 0.28770 0.70277 0.34460 48 2PX -0.01263 0.08701 0.05281 -0.05171 -0.21838 49 2PY -0.01310 -0.03670 0.15135 -0.03160 0.00944 50 2PZ 0.04018 0.09846 -0.07897 0.02163 -0.11564 51 3S -1.49415 0.14138 -0.29941 -2.71172 -0.39758 52 3PX -0.28361 0.10905 0.12139 0.29654 0.23083 53 3PY -0.41030 0.12955 -0.38971 0.08173 -0.17274 54 3PZ -0.25441 -0.62795 0.25799 0.24512 0.21060 55 4XX -0.03517 -0.16870 -0.00265 -0.04986 -0.24270 56 4YY -0.03808 0.03354 -0.10499 -0.00494 0.09105 57 4ZZ 0.08305 0.13593 0.04616 0.06620 0.06989 58 4XY -0.15056 -0.15502 -0.09351 0.14254 0.01524 59 4XZ 0.13927 0.23176 0.05699 0.05293 -0.31995 60 4YZ -0.11507 -0.12634 0.31292 -0.13220 -0.01282 61 5 C 1S -0.07895 -0.00029 0.00026 -0.02935 -0.00847 62 2S -0.76315 -0.00325 0.00307 -0.49019 -0.38490 63 2PX -0.01905 0.00000 0.00030 -0.03949 0.08769 64 2PY 0.00169 -0.08659 -0.22323 -0.00152 0.00036 65 2PZ -0.00001 0.05109 0.08906 0.00050 -0.00013 66 3S 2.87807 0.01201 -0.01402 1.89079 0.86497 67 3PX -0.34715 -0.00093 0.00077 -0.08590 -0.38500 68 3PY -0.00251 0.44313 0.22716 0.00055 -0.00041 69 3PZ -0.00207 0.30156 -0.30484 -0.00078 -0.00082 70 4XX -0.01107 0.00021 0.00145 -0.26843 0.14189 71 4YY -0.24897 -0.00113 -0.00094 0.31917 -0.05551 72 4ZZ 0.19709 0.00085 -0.00049 -0.02953 -0.06303 73 4XY 0.00188 -0.09504 -0.32214 -0.00220 0.00023 74 4XZ -0.00053 0.11126 0.08854 0.00110 -0.00070 75 4YZ -0.17140 -0.00113 0.00087 -0.01298 0.00800 76 6 C 1S 0.03285 0.00566 0.01385 0.05960 -0.01163 77 2S 0.39082 0.15857 -0.29791 0.69767 0.34529 78 2PX -0.00983 -0.08684 -0.05267 -0.05222 -0.21800 79 2PY 0.01217 -0.03674 0.15112 0.03458 -0.00992 80 2PZ -0.04090 0.09764 -0.07799 -0.02275 0.11547 81 3S -1.49648 -0.16263 0.34079 -2.70952 -0.39891 82 3PX -0.28472 -0.10964 -0.12499 0.29902 0.23024 83 3PY 0.41127 0.13278 -0.38961 -0.08872 0.17389 84 3PZ 0.25747 -0.62580 0.26012 -0.24217 -0.20972 85 4XX -0.03364 0.16810 0.00264 -0.05044 -0.24263 86 4YY -0.04025 -0.03405 0.10648 -0.00146 0.09001 87 4ZZ 0.08353 -0.13477 -0.04786 0.06451 0.07068 88 4XY 0.15367 -0.15443 -0.09208 -0.14383 -0.01521 89 4XZ -0.14169 0.23102 0.05788 -0.05304 0.31913 90 4YZ -0.11502 0.12425 -0.31047 -0.13594 -0.01299 91 7 H 1S 0.05425 -0.07868 0.12539 -0.41421 -0.06279 92 2S 0.07560 0.02759 0.00479 -0.19866 0.01304 93 3PX 0.01266 0.10723 -0.05890 -0.05502 0.05303 94 3PY 0.01016 -0.05341 -0.01257 0.13090 0.02263 95 3PZ 0.02230 0.03685 -0.06747 0.08013 0.05812 96 8 H 1S -0.31393 0.13908 0.06184 0.09879 -0.03106 97 2S -0.20197 0.02853 0.03835 0.23904 -0.06055 98 3PX 0.05908 -0.01842 -0.06391 -0.02796 -0.01031 99 3PY 0.14845 -0.07293 0.05160 0.03278 0.11731 100 3PZ 0.04022 -0.02620 -0.02961 -0.05056 0.02450 101 9 H 1S -0.31366 -0.14074 -0.06393 0.09928 -0.03096 102 2S -0.20214 -0.02879 -0.04183 0.23901 -0.06047 103 3PX 0.05939 0.01912 0.06418 -0.02798 -0.01032 104 3PY -0.14766 -0.07344 0.05111 -0.03163 -0.11748 105 3PZ -0.04018 -0.02617 -0.03047 0.05075 -0.02449 106 10 H 1S 0.20598 -0.08556 0.08958 0.18237 -0.12721 107 2S 0.20994 -0.19535 -0.02785 0.26146 0.06487 108 3PX 0.07308 -0.23257 -0.03914 0.04876 -0.04399 109 3PY 0.11728 -0.02783 0.08657 0.01586 0.03151 110 3PZ -0.02323 0.03870 -0.03051 -0.00996 0.09113 111 11 H 1S 0.20545 -0.08675 -0.08970 -0.18233 -0.12699 112 2S 0.20919 -0.19700 0.02802 -0.26147 0.06460 113 3PX -0.07314 0.23236 -0.03918 0.04829 0.04404 114 3PY 0.11701 -0.02862 -0.08642 -0.01577 0.03165 115 3PZ 0.02344 -0.03871 -0.03078 -0.00989 -0.09087 116 12 H 1S 0.20559 0.08809 -0.09275 0.18032 -0.12715 117 2S 0.20900 0.19841 0.02383 0.26219 0.06455 118 3PX 0.07170 0.23271 0.03924 0.04873 -0.04389 119 3PY -0.11770 -0.02956 0.08715 -0.01489 -0.03171 120 3PZ 0.02339 0.03921 -0.03086 0.00911 -0.09096 121 13 H 1S 0.05406 -0.07699 -0.12521 0.41492 -0.06259 122 2S 0.07581 0.02844 -0.00504 0.19816 0.01306 123 3PX -0.01300 -0.10692 -0.05893 -0.05473 -0.05318 124 3PY 0.00997 -0.05351 0.01245 -0.13072 0.02252 125 3PZ -0.02234 -0.03673 -0.06757 0.08024 -0.05822 126 14 H 1S -0.31427 0.13856 -0.06197 -0.09930 -0.03138 127 2S -0.20316 0.02787 -0.03868 -0.23900 -0.06086 128 3PX -0.05942 0.01851 -0.06391 -0.02816 0.01027 129 3PY 0.14848 -0.07190 -0.05143 -0.03260 0.11754 130 3PZ -0.04052 0.02578 -0.02953 -0.05053 -0.02469 131 15 H 1S -0.31332 -0.14125 0.06380 -0.09877 -0.03064 132 2S -0.20094 -0.02944 0.04151 -0.23905 -0.06017 133 3PX -0.05904 -0.01903 0.06418 -0.02778 0.01036 134 3PY -0.14767 -0.07447 -0.05128 0.03182 -0.11724 135 3PZ 0.03990 0.02659 -0.03055 0.05079 0.02430 136 16 H 1S 0.05365 0.07861 0.11946 0.41588 -0.06230 137 2S 0.07610 -0.02665 0.00155 0.19882 0.01316 138 3PX -0.01289 0.10730 0.05890 -0.05492 -0.05273 139 3PY -0.01024 -0.05377 0.01146 0.13133 -0.02267 140 3PZ 0.02235 -0.03667 -0.06631 -0.08037 0.05774 141 17 H 1S 0.05343 0.07691 -0.11927 -0.41659 -0.06211 142 2S 0.07629 -0.02751 -0.00180 -0.19833 0.01318 143 3PX 0.01326 -0.10698 0.05894 -0.05463 0.05287 144 3PY -0.01004 -0.05387 -0.01133 -0.13114 -0.02257 145 3PZ -0.02238 0.03655 -0.06640 -0.08048 -0.05785 146 18 H 1S 0.20608 0.08690 0.09263 -0.18037 -0.12738 147 2S 0.20971 0.19677 -0.02367 -0.26218 0.06482 148 3PX -0.07166 -0.23291 0.03921 0.04920 0.04384 149 3PY -0.11794 -0.02878 -0.08730 0.01498 -0.03157 150 3PZ -0.02318 -0.03920 -0.03059 0.00918 0.09123 91 92 93 94 95 V V V V V Eigenvalues -- 1.92649 1.92692 1.93996 1.97231 2.04828 1 1 C 1S -0.01440 0.02989 0.02349 -0.01570 0.00428 2 2S -0.38431 -0.02295 0.02205 0.28831 -0.20442 3 2PX 0.05339 0.02295 0.10847 0.13141 0.01282 4 2PY 0.08418 0.08344 0.12114 -0.10297 0.02104 5 2PZ 0.01273 0.01105 0.05058 -0.12437 0.05500 6 3S 0.92620 -0.75313 -0.53425 0.20223 0.33348 7 3PX -0.07868 -0.41203 -0.19882 -0.34541 -0.21269 8 3PY -0.17490 0.10982 0.05150 0.19616 0.01010 9 3PZ -0.08666 0.35554 -0.31317 0.25497 -0.25323 10 4XX 0.10620 0.08657 0.02935 -0.18918 0.03213 11 4YY 0.06085 0.20341 0.17009 0.05938 0.21532 12 4ZZ -0.12946 -0.22929 -0.13280 0.04748 -0.18225 13 4XY 0.09317 0.22172 0.18970 -0.20563 -0.10970 14 4XZ 0.04907 0.05937 -0.03949 0.22983 -0.12988 15 4YZ 0.05194 -0.20843 0.10857 -0.13706 -0.01690 16 2 C 1S 0.03300 0.01058 0.00702 0.00000 0.00006 17 2S -0.12707 -0.03901 -0.67039 -0.00207 0.00172 18 2PX -0.16499 -0.05270 -0.23785 -0.00062 0.00040 19 2PY 0.02325 -0.07097 -0.00074 0.16060 -0.00170 20 2PZ 0.01245 -0.03805 -0.00041 0.07758 0.07192 21 3S -0.62106 -0.20316 0.89997 0.00345 -0.00381 22 3PX 0.36634 0.11694 0.55610 0.00107 -0.00170 23 3PY -0.11768 0.36379 0.00179 -0.38632 -0.17057 24 3PZ 0.03117 -0.10213 0.00141 -0.40434 -0.15384 25 4XX 0.17930 0.05810 0.07565 0.00002 -0.00042 26 4YY 0.21106 0.06625 0.24938 0.00037 -0.00028 27 4ZZ -0.29426 -0.09381 -0.18216 -0.00002 0.00039 28 4XY -0.06898 0.21381 0.00086 -0.20799 -0.07365 29 4XZ -0.04955 0.15518 0.00038 0.02852 0.38474 30 4YZ 0.16158 0.05136 0.28750 0.00047 -0.00053 31 3 C 1S 0.00580 -0.03295 0.02334 0.01581 -0.00440 32 2S -0.32569 -0.20861 0.02520 -0.28643 0.20419 33 2PX 0.05663 0.01132 0.10964 -0.13059 -0.01333 34 2PY -0.11753 0.01935 -0.12015 -0.10330 0.02149 35 2PZ -0.01732 0.00147 -0.04959 -0.12452 0.05517 36 3S 0.31116 1.16476 -0.53351 -0.20757 -0.33122 37 3PX -0.30169 0.29394 -0.20214 0.34392 0.21229 38 3PY 0.08037 0.19078 -0.05328 0.19564 0.01108 39 3PZ -0.13431 0.34085 0.31241 0.25701 -0.25406 40 4XX 0.13732 -0.00779 0.02723 0.18765 -0.03269 41 4YY 0.16744 -0.13151 0.17010 -0.05827 -0.21542 42 4ZZ -0.23872 0.11182 -0.13145 -0.04701 0.18255 43 4XY -0.20599 0.12716 -0.18789 -0.20685 -0.10973 44 4XZ -0.07317 0.02003 0.03812 0.22987 -0.13062 45 4YZ -0.07717 0.19977 0.10793 0.13748 0.01624 46 4 C 1S -0.00571 0.03298 0.02338 0.01578 -0.00445 47 2S 0.32508 0.20766 0.02468 -0.28794 0.20394 48 2PX 0.05701 0.01191 -0.10970 0.13021 0.01323 49 2PY 0.11707 -0.01923 -0.12031 -0.10368 0.02157 50 2PZ -0.01694 0.00164 0.04974 0.12466 -0.05517 51 3S -0.31349 -1.16387 -0.53338 -0.20495 -0.32884 52 3PX -0.30326 0.29236 0.20236 -0.34304 -0.21273 53 3PY -0.07967 -0.19067 -0.05339 0.19624 0.01206 54 3PZ -0.13518 0.34220 -0.31199 -0.25703 0.25317 55 4XX -0.13687 0.00898 0.02747 0.18859 -0.03249 56 4YY -0.16745 0.13060 0.17014 -0.05790 -0.21489 57 4ZZ 0.23857 -0.11194 -0.13163 -0.04808 0.18184 58 4XY -0.20480 0.12760 0.18846 0.20764 0.10918 59 4XZ 0.07428 -0.01954 0.03768 0.22947 -0.13035 60 4YZ -0.07735 0.19982 -0.10812 -0.13747 -0.01583 61 5 C 1S -0.03299 -0.01061 0.00701 0.00015 0.00012 62 2S 0.12664 0.04046 -0.67038 -0.00293 0.00182 63 2PX -0.16482 -0.05325 0.23784 0.00157 -0.00048 64 2PY -0.02234 0.07127 -0.00053 0.16060 -0.00170 65 2PZ 0.01222 -0.03812 -0.00007 -0.07758 -0.07192 66 3S 0.62136 0.20212 0.90004 0.00099 -0.00556 67 3PX 0.36628 0.11719 -0.55607 -0.00281 0.00332 68 3PY 0.11486 -0.36471 0.00173 -0.38631 -0.17057 69 3PZ 0.03275 -0.10162 -0.00107 0.40435 0.15385 70 4XX -0.17929 -0.05814 0.07563 0.00150 0.00041 71 4YY -0.21095 -0.06667 0.24937 0.00067 -0.00047 72 4ZZ 0.29422 0.09396 -0.18214 -0.00130 -0.00014 73 4XY -0.06772 0.21422 -0.00025 0.20798 0.07365 74 4XZ 0.05066 -0.15483 -0.00020 0.02852 0.38474 75 4YZ 0.16133 0.05219 -0.28748 -0.00178 -0.00034 76 6 C 1S 0.01430 -0.02993 0.02346 -0.01573 0.00423 77 2S 0.38536 0.02254 0.02264 0.28681 -0.20467 78 2PX 0.05275 0.02321 -0.10841 -0.13180 -0.01293 79 2PY -0.08449 -0.08382 0.12096 -0.10258 0.02096 80 2PZ 0.01314 0.01114 -0.05043 0.12423 -0.05500 81 3S -0.92479 0.75524 -0.53453 0.20479 0.33589 82 3PX -0.07650 -0.41238 0.19857 0.34632 0.21223 83 3PY 0.17553 -0.10950 0.05140 0.19557 0.00910 84 3PZ -0.08662 0.35394 0.31359 -0.25497 0.25411 85 4XX -0.10726 -0.08587 0.02908 -0.18824 0.03233 86 4YY -0.06033 -0.20415 0.17004 0.05977 0.21585 87 4ZZ 0.12967 0.22929 -0.13259 0.04640 -0.18297 88 4XY 0.09441 0.22207 -0.18911 0.20483 0.11025 89 4XZ -0.04787 -0.05912 -0.03995 0.23023 -0.13016 90 4YZ 0.05207 -0.20828 -0.10838 0.13708 0.01731 91 7 H 1S -0.06970 -0.01917 0.05586 0.23673 0.20357 92 2S -0.07644 -0.01144 -0.01560 0.01359 0.01400 93 3PX 0.14145 -0.11434 0.02185 -0.08664 0.01536 94 3PY -0.05680 0.01125 -0.09331 -0.09245 -0.08793 95 3PZ 0.09171 -0.10759 -0.02820 -0.08966 0.04281 96 8 H 1S 0.22132 0.19522 0.10365 0.09259 0.23288 97 2S 0.03081 -0.01320 -0.08572 0.04219 -0.06719 98 3PX -0.10676 -0.12803 -0.06093 -0.03239 -0.10402 99 3PY -0.03470 -0.09368 -0.01269 0.05097 -0.05849 100 3PZ 0.00369 -0.05702 0.05892 -0.00407 0.10108 101 9 H 1S 0.29298 -0.03078 0.10374 -0.09289 -0.23278 102 2S 0.01660 0.03011 -0.08513 -0.04284 0.06740 103 3PX -0.16070 0.04233 -0.06098 0.03255 0.10414 104 3PY 0.08296 -0.05640 0.01199 0.05083 -0.05853 105 3PZ 0.02965 -0.04832 -0.05877 -0.00451 0.10130 106 10 H 1S -0.03305 -0.17139 0.23669 -0.13422 0.23549 107 2S 0.15272 0.14169 0.09931 0.01151 -0.11791 108 3PX -0.02435 -0.04434 -0.01764 0.01850 -0.03443 109 3PY 0.02385 0.06595 0.09901 -0.02801 0.02949 110 3PZ 0.04512 0.09933 -0.05856 0.07086 -0.09429 111 11 H 1S 0.03267 0.17073 0.23687 -0.13493 0.23493 112 2S -0.15249 -0.14244 0.09886 0.01249 -0.11775 113 3PX -0.02447 -0.04441 0.01753 -0.01831 0.03437 114 3PY -0.02395 -0.06640 0.09868 -0.02781 0.02922 115 3PZ 0.04485 0.09908 0.05881 -0.07144 0.09394 116 12 H 1S -0.12625 0.12097 0.23564 0.13635 -0.23548 117 2S 0.20611 -0.02636 0.09966 -0.01196 0.11770 118 3PX -0.04605 0.02279 -0.01701 -0.01895 0.03442 119 3PY -0.05763 0.04043 -0.09843 -0.02849 0.02923 120 3PZ -0.09401 0.05487 0.05830 0.07180 -0.09397 121 13 H 1S 0.07096 0.02000 0.05584 0.23633 0.20310 122 2S 0.07652 0.01102 -0.01558 0.01338 0.01417 123 3PX 0.14172 -0.11373 -0.02229 0.08616 -0.01553 124 3PY 0.05640 -0.01129 -0.09349 -0.09249 -0.08777 125 3PZ 0.09192 -0.10742 0.02814 0.08946 -0.04244 126 14 H 1S -0.22097 -0.19520 0.10370 0.09373 0.23290 127 2S -0.03041 0.01356 -0.08595 0.04227 -0.06745 128 3PX -0.10644 -0.12780 0.06066 0.03314 0.10362 129 3PY 0.03534 0.09343 -0.01266 0.05037 -0.05885 130 3PZ 0.00385 -0.05645 -0.05935 0.00419 -0.10126 131 15 H 1S -0.29330 0.03060 0.10365 -0.09176 -0.23277 132 2S -0.01712 -0.03004 -0.08491 -0.04276 0.06713 133 3PX -0.16110 0.04233 0.06123 -0.03181 -0.10454 134 3PY -0.08259 0.05698 0.01201 0.05143 -0.05817 135 3PZ 0.03011 -0.04869 0.05834 0.00439 -0.10113 136 16 H 1S 0.06763 0.02701 0.05749 -0.23659 -0.20415 137 2S 0.06899 0.03556 -0.01525 -0.01349 -0.01371 138 3PX 0.04959 0.17503 -0.02085 -0.08682 0.01519 139 3PY -0.04004 -0.04115 0.09363 -0.09209 -0.08829 140 3PZ -0.01246 -0.14076 -0.02885 0.08920 -0.04267 141 17 H 1S -0.06914 -0.02707 0.05745 -0.23618 -0.20368 142 2S -0.06881 -0.03594 -0.01525 -0.01328 -0.01390 143 3PX 0.05015 0.17469 0.02130 0.08634 -0.01535 144 3PY 0.03968 0.04094 0.09381 -0.09212 -0.08813 145 3PZ -0.01274 -0.14076 0.02879 -0.08900 0.04231 146 18 H 1S 0.12691 -0.12129 0.23546 0.13565 -0.23605 147 2S -0.20587 0.02560 0.10007 -0.01098 0.11785 148 3PX -0.04592 0.02281 0.01712 0.01914 -0.03448 149 3PY 0.05731 -0.04012 -0.09876 -0.02868 0.02949 150 3PZ -0.09437 0.05492 -0.05806 -0.07123 0.09432 96 97 98 99 100 V V V V V Eigenvalues -- 2.06731 2.10463 2.10807 2.19048 2.19540 1 1 C 1S -0.01001 0.02337 0.04886 0.03872 -0.00667 2 2S 0.08501 -0.01360 0.31408 0.37061 0.08053 3 2PX 0.03672 -0.05536 -0.06269 0.12890 -0.03588 4 2PY -0.03354 0.08960 0.06949 0.00607 -0.00856 5 2PZ 0.01972 -0.01529 -0.02463 -0.02870 -0.08387 6 3S 0.05996 -0.45411 -2.07980 -1.57746 0.06372 7 3PX 0.05594 0.28314 -0.32469 0.21792 0.09037 8 3PY -0.10890 0.12695 0.52579 0.93299 -0.13924 9 3PZ -0.11774 0.25392 0.60122 0.34048 0.39242 10 4XX -0.00694 0.09659 -0.05399 0.18995 -0.09116 11 4YY 0.12252 -0.29364 -0.17203 -0.11387 -0.09642 12 4ZZ -0.15525 0.28147 0.23269 -0.10387 0.16152 13 4XY -0.15170 0.13155 0.07035 -0.05175 0.13146 14 4XZ -0.06523 0.00203 0.13536 0.01918 0.01420 15 4YZ -0.00003 0.03640 -0.15350 -0.13671 -0.06319 16 2 C 1S 0.00001 -0.01947 -0.04422 -0.08745 0.00070 17 2S -0.00075 -0.20138 -0.13263 -0.86228 0.00792 18 2PX -0.00011 -0.00323 0.08967 -0.05851 0.00090 19 2PY 0.01349 0.00011 -0.00006 -0.00066 -0.08042 20 2PZ 0.09169 -0.00015 0.00016 0.00132 0.12447 21 3S 0.00175 0.94398 1.69339 3.49338 -0.02856 22 3PX -0.00011 0.38323 0.78537 1.54811 -0.01333 23 3PY -0.04956 -0.00013 0.00002 0.00180 0.18210 24 3PZ -0.26126 0.00028 -0.00003 -0.00640 -0.71799 25 4XX -0.00021 0.09494 0.11962 0.42183 -0.00403 26 4YY 0.00022 0.08302 0.06022 -0.18655 0.00204 27 4ZZ 0.00029 -0.12641 -0.22306 -0.23033 0.00181 28 4XY -0.18449 0.00050 -0.00041 -0.00142 -0.13959 29 4XZ 0.36780 -0.00052 0.00061 0.00262 0.19685 30 4YZ 0.00032 -0.04070 -0.08139 0.04491 -0.00040 31 3 C 1S 0.01012 0.02332 0.04889 0.03889 0.00610 32 2S -0.08441 -0.01282 0.31258 0.36908 -0.08600 33 2PX -0.03670 -0.05572 -0.06288 0.12932 0.03356 34 2PY -0.03360 -0.08949 -0.07001 -0.00557 -0.00842 35 2PZ 0.01944 0.01526 0.02447 0.02717 -0.08440 36 3S -0.06190 -0.45620 -2.07773 -1.57861 -0.04136 37 3PX -0.05515 0.28398 -0.32439 0.21403 -0.09407 38 3PY -0.10937 -0.12617 -0.52486 -0.93895 -0.12406 39 3PZ -0.11643 -0.25352 -0.60116 -0.33412 0.39634 40 4XX 0.00758 0.09652 -0.05409 0.19222 0.08864 41 4YY -0.12223 -0.29359 -0.17206 -0.11176 0.09783 42 4ZZ 0.15474 0.28127 0.23313 -0.10760 -0.16006 43 4XY -0.15177 -0.13171 -0.07026 0.05407 0.13129 44 4XZ -0.06451 -0.00169 -0.13601 -0.01986 0.01453 45 4YZ 0.00045 0.03625 -0.15328 -0.13612 0.06543 46 4 C 1S -0.01000 0.02332 -0.04892 0.03887 0.00601 47 2S 0.08428 -0.01401 -0.31328 0.36960 -0.08764 48 2PX -0.03648 0.05586 -0.06309 -0.12952 -0.03345 49 2PY 0.03314 -0.08991 0.07009 -0.00653 -0.00855 50 2PZ 0.01948 -0.01519 0.02459 -0.02789 0.08436 51 3S 0.05987 -0.45381 2.07989 -1.57947 -0.03513 52 3PX -0.05583 -0.28474 -0.32291 -0.21754 0.09300 53 3PY 0.10910 -0.12543 0.52455 -0.93484 -0.12238 54 3PZ -0.11629 0.25332 -0.60255 0.33603 -0.39703 55 4XX -0.00737 0.09624 0.05402 0.19119 0.08808 56 4YY 0.12126 -0.29447 0.17273 -0.11214 0.09749 57 4ZZ -0.15351 0.28263 -0.23367 -0.10641 -0.15897 58 4XY -0.15088 0.13203 -0.07073 -0.05412 -0.13092 59 4XZ 0.06477 -0.00210 0.13613 -0.01876 0.01469 60 4YZ -0.00029 -0.03617 -0.15361 0.13556 -0.06629 61 5 C 1S -0.00004 -0.01945 0.04423 -0.08745 0.00079 62 2S -0.00059 -0.20131 0.13274 -0.86225 0.00896 63 2PX 0.00037 0.00327 0.08967 0.05852 -0.00096 64 2PY -0.01349 0.00021 -0.00023 -0.00107 -0.08042 65 2PZ 0.09169 -0.00013 0.00025 -0.00121 -0.12447 66 3S 0.00159 0.94317 -1.69387 3.49316 -0.03446 67 3PX -0.00218 -0.38286 0.78557 -1.54803 0.01599 68 3PY 0.04955 -0.00023 0.00104 0.00088 0.18212 69 3PZ -0.26126 0.00139 -0.00109 0.00752 0.71800 70 4XX -0.00069 0.09489 -0.11968 0.42182 -0.00348 71 4YY 0.00062 0.08299 -0.06026 -0.18655 0.00218 72 4ZZ 0.00024 -0.12630 0.22313 -0.23032 0.00103 73 4XY -0.18449 0.00035 -0.00041 0.00063 0.13959 74 4XZ -0.36779 0.00016 -0.00051 -0.00060 0.19689 75 4YZ 0.00077 0.04065 -0.08141 -0.04490 0.00019 76 6 C 1S 0.01012 0.02332 -0.04886 0.03873 -0.00677 77 2S -0.08515 -0.01272 -0.31337 0.36998 0.07891 78 2PX 0.03693 0.05515 -0.06253 -0.12870 0.03598 79 2PY 0.03400 0.08912 -0.06949 0.00510 -0.00841 80 2PZ 0.01968 0.01533 -0.02453 0.02799 0.08393 81 3S -0.06197 -0.45448 2.07810 -1.57609 0.06989 82 3PX 0.05528 -0.28269 -0.32591 -0.21450 -0.09149 83 3PY 0.10919 0.12721 -0.52624 0.93694 -0.14099 84 3PZ -0.11786 -0.25351 0.60007 -0.33849 -0.39179 85 4XX 0.00715 0.09693 0.05397 0.19097 -0.09175 86 4YY -0.12347 -0.29259 0.17163 -0.11349 -0.09677 87 4ZZ 0.15647 0.27987 -0.23242 -0.10504 0.16264 88 4XY -0.15258 -0.13116 0.07000 0.05169 -0.13184 89 4XZ 0.06496 0.00148 -0.13524 0.02026 0.01401 90 4YZ -0.00078 -0.03662 -0.15314 0.13723 0.06233 91 7 H 1S 0.10267 0.25118 0.16932 0.00815 -0.14545 92 2S -0.11156 -0.05703 -0.02157 -0.10583 -0.00315 93 3PX 0.05955 -0.11455 -0.04021 -0.19070 -0.00518 94 3PY -0.10254 -0.11436 -0.03091 0.16758 0.11619 95 3PZ 0.11129 0.06711 0.24572 -0.03680 0.06700 96 8 H 1S 0.25863 -0.00752 -0.02492 -0.16443 0.25469 97 2S -0.04407 0.00282 0.02405 0.07210 0.10144 98 3PX -0.05584 -0.12279 -0.11411 -0.09022 0.16404 99 3PY 0.00701 0.09940 0.02934 -0.06474 -0.00690 100 3PZ 0.16886 -0.00904 -0.04082 -0.06529 0.31806 101 9 H 1S -0.25885 -0.00680 -0.02571 -0.16980 -0.25171 102 2S 0.04352 0.00265 0.02441 0.07075 -0.10309 103 3PX 0.05596 -0.12289 -0.11405 -0.09150 -0.16266 104 3PY 0.00703 -0.09969 -0.02922 0.06487 -0.00813 105 3PZ 0.16864 0.00820 0.04167 0.07042 0.31686 106 10 H 1S -0.10741 -0.16662 0.09688 0.17956 -0.16223 107 2S -0.04447 0.00206 -0.04926 -0.11647 -0.05435 108 3PX -0.00798 0.12043 -0.09231 -0.10729 0.04118 109 3PY -0.09566 0.01622 0.00263 -0.03613 0.02390 110 3PZ 0.10795 0.08732 -0.14746 0.00656 0.06294 111 11 H 1S 0.10695 -0.16774 -0.09734 0.17838 -0.16102 112 2S 0.04471 0.00219 0.04951 -0.11628 -0.05466 113 3PX -0.00848 -0.12014 -0.09240 0.10619 -0.04147 114 3PY 0.09583 0.01623 -0.00211 -0.03300 0.02423 115 3PZ 0.10780 -0.08827 -0.14771 -0.00726 -0.06233 116 12 H 1S 0.10517 -0.16842 0.09844 0.18083 0.15716 117 2S 0.04494 0.00260 -0.04963 -0.11605 0.05652 118 3PX 0.00859 0.12046 -0.09298 -0.10687 -0.03898 119 3PY -0.09564 -0.01668 -0.00178 0.03207 0.02413 120 3PZ 0.10705 -0.08842 0.14845 -0.00683 0.06220 121 13 H 1S -0.10154 0.25178 -0.17036 0.00991 -0.14509 122 2S 0.11142 -0.05759 0.02159 -0.10434 -0.00354 123 3PX 0.05990 0.11478 -0.04036 0.19328 0.00528 124 3PY 0.10189 -0.11483 0.03163 0.16823 0.11573 125 3PZ 0.11101 -0.06743 0.24597 0.03443 -0.06719 126 14 H 1S -0.25857 -0.00660 0.02482 -0.16575 0.25508 127 2S 0.04406 0.00252 -0.02391 0.07271 0.10168 128 3PX -0.05521 0.12291 -0.11465 0.08731 -0.16442 129 3PY -0.00635 0.09929 -0.02912 -0.06539 -0.00643 130 3PZ 0.16876 0.00811 -0.04074 0.06348 -0.31793 131 15 H 1S 0.25890 -0.00770 0.02582 -0.16846 -0.25137 132 2S -0.04351 0.00292 -0.02455 0.07015 -0.10284 133 3PX 0.05658 0.12265 -0.11362 0.09438 0.16223 134 3PY -0.00769 -0.09977 0.02954 0.06419 -0.00860 135 3PZ 0.16873 -0.00909 0.04176 -0.07224 -0.31696 136 16 H 1S 0.10355 0.25009 -0.16845 0.01033 0.14575 137 2S -0.11177 -0.05733 0.02145 -0.10622 0.00522 138 3PX -0.05927 0.11441 -0.03983 0.19045 -0.00888 139 3PY 0.10276 0.11362 -0.03027 -0.16561 0.11954 140 3PZ 0.11225 0.06717 -0.24466 -0.03896 -0.06586 141 17 H 1S -0.10244 0.25086 0.16926 0.01209 0.14536 142 2S 0.11162 -0.05790 -0.02141 -0.10472 0.00559 143 3PX -0.05962 -0.11468 -0.03987 -0.19302 0.00903 144 3PY -0.10211 0.11411 0.03088 -0.16628 0.11910 145 3PZ 0.11198 -0.06773 -0.24485 0.03659 0.06609 146 18 H 1S -0.10565 -0.16740 -0.09782 0.18206 0.15834 147 2S -0.04470 0.00250 0.04938 -0.11625 0.05622 148 3PX 0.00808 -0.12084 -0.09278 0.10795 0.03867 149 3PY 0.09547 -0.01668 0.00230 0.03519 0.02374 150 3PZ 0.10721 0.08762 0.14811 0.00613 -0.06279 101 102 103 104 105 V V V V V Eigenvalues -- 2.20463 2.23226 2.25270 2.29032 2.29164 1 1 C 1S 0.01663 0.02385 -0.03097 -0.09187 0.02660 2 2S 0.13195 0.51448 0.05426 -0.93687 -0.02009 3 2PX -0.00052 -0.00144 0.01299 -0.03139 0.13163 4 2PY 0.09526 -0.04742 -0.08480 0.06390 0.05925 5 2PZ -0.05881 -0.05511 -0.02429 -0.08685 0.07519 6 3S -0.65771 -1.70537 0.67341 4.34069 -0.55706 7 3PX 0.07101 -0.08754 0.13505 0.62823 -0.01200 8 3PY -0.20874 0.32455 -0.14220 -1.66938 0.41585 9 3PZ 0.32173 0.36787 -0.35931 -0.44552 -0.08628 10 4XX -0.12972 0.07773 0.20125 -0.01966 0.08816 11 4YY -0.03737 0.05364 0.00360 0.06679 -0.11137 12 4ZZ 0.15930 -0.20320 -0.24146 0.03119 0.03418 13 4XY 0.03975 -0.01840 -0.01743 0.17235 -0.27871 14 4XZ -0.06308 -0.04932 -0.03392 -0.10904 0.01152 15 4YZ -0.01260 -0.10290 0.15096 0.31716 0.00954 16 2 C 1S 0.00042 -0.02758 0.00003 0.08781 -0.05923 17 2S 0.00387 -0.31005 0.00238 0.30671 -0.01198 18 2PX 0.00035 0.05014 0.00041 -0.23744 0.07674 19 2PY 0.04879 -0.00029 -0.06381 -0.00091 0.00017 20 2PZ 0.03823 -0.00150 -0.14814 0.00015 0.00020 21 3S -0.01469 1.62164 -0.00503 -3.93632 1.15460 22 3PX -0.00670 0.32082 -0.00026 -1.31234 0.61669 23 3PY 0.34502 -0.00424 -0.52049 -0.00249 0.00178 24 3PZ -0.15337 0.00570 0.48099 -0.00311 -0.00050 25 4XX -0.00196 0.03914 -0.00061 -0.05017 -0.01199 26 4YY 0.00091 -0.13408 0.00205 -0.07561 0.27718 27 4ZZ 0.00112 0.08713 -0.00147 0.17032 -0.33979 28 4XY 0.06442 -0.00111 -0.20325 -0.00179 0.00042 29 4XZ 0.20203 -0.00226 -0.20161 -0.00020 0.00093 30 4YZ -0.00008 -0.02044 0.00024 -0.14731 0.19105 31 3 C 1S -0.01677 0.02417 0.03113 -0.09134 0.02650 32 2S -0.13340 0.51348 -0.05936 -0.93631 -0.01852 33 2PX -0.00100 -0.00185 -0.01341 -0.03094 0.13225 34 2PY 0.09531 0.04547 -0.08541 -0.06404 -0.05835 35 2PZ -0.05924 0.05520 -0.02618 0.08590 -0.07540 36 3S 0.66117 -1.71302 -0.66764 4.33024 -0.55479 37 3PX -0.07758 -0.08727 -0.13792 0.62705 -0.01484 38 3PY -0.20164 -0.32365 -0.14453 1.66325 -0.41753 39 3PZ 0.32376 -0.37375 -0.35485 0.44559 0.09132 40 4XX 0.12730 0.07401 -0.20241 -0.02141 0.08892 41 4YY 0.03952 0.05267 -0.00476 0.06768 -0.11142 42 4ZZ -0.15878 -0.19813 0.24507 0.03270 0.03320 43 4XY 0.03915 0.01734 -0.01567 -0.17124 0.27824 44 4XZ -0.06275 0.04983 -0.03685 0.10895 -0.01106 45 4YZ 0.01352 -0.10510 -0.15030 0.31595 0.01049 46 4 C 1S 0.01628 -0.02423 -0.03114 0.09146 0.02657 47 2S 0.12885 -0.51356 0.05819 0.93704 -0.01898 48 2PX 0.00031 -0.00156 -0.01319 -0.03125 -0.13210 49 2PY -0.09518 -0.04554 0.08511 0.06419 -0.05849 50 2PZ -0.05866 0.05525 -0.02603 0.08597 0.07551 51 3S -0.64145 1.71378 0.66975 -4.33277 -0.55585 52 3PX -0.07364 -0.08690 -0.13767 0.62609 0.01538 53 3PY 0.21313 0.32437 0.14553 -1.66490 -0.41715 54 3PZ 0.31821 -0.37445 -0.35638 0.44727 -0.08949 55 4XX -0.12973 -0.07420 0.20219 0.02170 0.08807 56 4YY -0.03765 -0.05323 0.00411 -0.06689 -0.11120 57 4ZZ 0.15968 0.19886 -0.24395 -0.03368 0.03388 58 4XY 0.03986 0.01795 -0.01626 -0.17185 -0.27810 59 4XZ 0.06307 -0.04988 0.03681 -0.10856 -0.01129 60 4YZ 0.01196 -0.10487 -0.15111 0.31590 -0.00992 61 5 C 1S 0.00067 0.02758 0.00002 -0.08782 -0.05921 62 2S 0.00654 0.31007 -0.00034 -0.30673 -0.01191 63 2PX -0.00009 0.05013 -0.00023 -0.23746 -0.07668 64 2PY -0.04879 0.00071 0.06381 0.00069 0.00026 65 2PZ 0.03823 -0.00142 -0.14814 0.00029 0.00062 66 3S -0.02904 -1.62172 -0.00026 3.93676 1.15370 67 3PX 0.01150 0.32086 0.00292 -1.31253 -0.61639 68 3PY -0.34501 0.00480 0.52047 0.00209 0.00084 69 3PZ -0.15337 0.00404 0.48098 -0.00053 -0.00184 70 4XX -0.00355 -0.03914 -0.00004 0.05015 -0.01201 71 4YY 0.00101 0.13408 -0.00071 0.07570 0.27717 72 4ZZ 0.00240 -0.08713 0.00052 -0.17043 -0.33976 73 4XY 0.06442 -0.00128 -0.20325 -0.00149 0.00000 74 4XZ -0.20201 0.00217 0.20161 -0.00025 -0.00057 75 4YZ 0.00040 -0.02044 -0.00006 -0.14736 -0.19101 76 6 C 1S -0.01712 -0.02380 0.03096 0.09177 0.02649 77 2S -0.13650 -0.51441 -0.05543 0.93616 -0.02008 78 2PX 0.00081 -0.00171 0.01320 -0.03115 -0.13176 79 2PY -0.09538 0.04735 0.08509 -0.06370 0.05914 80 2PZ -0.05937 -0.05506 -0.02445 -0.08681 -0.07504 81 3S 0.67742 1.70468 -0.67128 -4.33856 -0.55399 82 3PX 0.07490 -0.08790 0.13532 0.62908 0.01115 83 3PY 0.19722 -0.32386 0.14121 1.66795 0.41549 84 3PZ 0.32719 0.36720 -0.35773 -0.44399 0.08833 85 4XX 0.12729 -0.07755 -0.20147 0.01946 0.08900 86 4YY 0.03924 -0.05308 -0.00424 -0.06764 -0.11157 87 4ZZ -0.15839 0.20247 0.24258 -0.03023 0.03351 88 4XY 0.03904 -0.01779 -0.01684 0.17192 0.27878 89 4XZ 0.06276 0.04928 0.03395 0.10945 0.01124 90 4YZ -0.01416 -0.10314 0.15014 0.31722 -0.01026 91 7 H 1S -0.18330 0.05656 0.05496 0.03057 -0.10090 92 2S -0.09682 0.16747 -0.06301 0.07151 -0.05337 93 3PX 0.18749 -0.01612 -0.07261 -0.03951 0.15525 94 3PY -0.05036 0.08116 0.02956 -0.05555 0.02708 95 3PZ -0.22832 0.19280 -0.06700 0.18671 -0.02757 96 8 H 1S 0.13525 -0.14441 -0.18149 0.12510 0.08298 97 2S -0.04402 -0.04731 -0.09530 0.07379 -0.03942 98 3PX -0.18047 0.06866 -0.10448 0.07415 -0.11620 99 3PY -0.00124 -0.17397 0.16700 -0.02549 0.14398 100 3PZ -0.08116 -0.06388 -0.15782 0.00640 0.08215 101 9 H 1S -0.13377 -0.14005 0.18367 0.12416 0.08190 102 2S 0.04297 -0.04550 0.09518 0.07277 -0.03888 103 3PX 0.18168 0.07052 0.10283 0.07379 -0.11509 104 3PY -0.00141 0.17630 0.16211 0.02691 -0.14428 105 3PZ -0.08183 0.06000 -0.15942 -0.00488 -0.08249 106 10 H 1S 0.11144 -0.25047 -0.15104 0.36992 0.05835 107 2S -0.00078 0.15881 0.06811 0.20951 0.07159 108 3PX -0.10596 -0.18507 -0.14973 -0.00804 0.10437 109 3PY -0.22362 -0.24354 -0.17864 -0.14993 -0.24227 110 3PZ -0.08096 0.10200 0.13594 -0.02078 -0.01571 111 11 H 1S -0.11308 0.25103 0.15056 -0.37046 0.05792 112 2S 0.00231 -0.15968 -0.06725 -0.20910 0.07179 113 3PX -0.10675 -0.18507 -0.15012 -0.00777 -0.10421 114 3PY 0.22369 0.24406 0.17730 0.14946 -0.24311 115 3PZ -0.08046 0.10231 0.13598 -0.02072 0.01504 116 12 H 1S -0.11433 -0.24788 0.15256 0.37068 0.05874 117 2S 0.00258 0.15885 -0.07104 0.20781 0.07346 118 3PX 0.10632 -0.18326 0.15256 -0.00495 0.10411 119 3PY -0.22307 0.24179 -0.18222 0.14834 0.24488 120 3PZ -0.08000 -0.10047 0.13769 0.02160 0.01513 121 13 H 1S 0.18266 -0.05608 -0.05503 -0.03082 -0.10065 122 2S 0.09790 -0.16751 0.06302 -0.07171 -0.05346 123 3PX 0.18496 -0.01624 -0.07353 -0.03941 -0.15526 124 3PY 0.04807 -0.08166 -0.03031 0.05623 0.02706 125 3PZ -0.22808 0.19374 -0.06637 0.18549 0.02782 126 14 H 1S -0.13320 0.14420 0.18223 -0.12492 0.08212 127 2S 0.04333 0.04698 0.09492 -0.07373 -0.04014 128 3PX -0.18181 0.06923 -0.10465 0.07419 0.11660 129 3PY 0.00241 0.17375 -0.16601 0.02584 0.14449 130 3PZ -0.08182 -0.06340 -0.15795 0.00589 -0.08162 131 15 H 1S 0.13580 0.14026 -0.18293 -0.12431 0.08282 132 2S -0.04365 0.04582 -0.09555 -0.07285 -0.03814 133 3PX 0.18032 0.06994 0.10265 0.07382 0.11466 134 3PY 0.00025 -0.17652 -0.16310 -0.02659 -0.14377 135 3PZ -0.08117 0.06048 -0.15926 -0.00535 0.08303 136 16 H 1S -0.18370 -0.05497 0.05644 -0.03105 -0.10041 137 2S -0.09727 -0.16759 -0.06000 -0.07252 -0.05186 138 3PX -0.18738 -0.01347 0.07408 -0.03880 -0.15467 139 3PY 0.05097 0.08071 -0.03073 -0.05645 -0.02762 140 3PZ -0.22968 -0.19334 -0.06303 -0.18797 -0.02604 141 17 H 1S 0.18308 0.05449 -0.05652 0.03126 -0.10017 142 2S 0.09836 0.16764 0.06000 0.07275 -0.05198 143 3PX -0.18486 -0.01358 0.07500 -0.03863 0.15470 144 3PY -0.04868 -0.08120 0.03149 0.05708 -0.02763 145 3PZ -0.22945 -0.19427 -0.06240 -0.18686 0.02637 146 18 H 1S 0.11271 0.24731 -0.15305 -0.37013 0.05935 147 2S -0.00102 -0.15797 0.07188 -0.20826 0.07335 148 3PX 0.10554 -0.18326 0.15216 -0.00530 -0.10427 149 3PY 0.22303 -0.24127 0.18356 -0.14877 0.24409 150 3PZ -0.08051 -0.10016 0.13765 0.02165 -0.01580 106 107 108 109 110 V V V V V Eigenvalues -- 2.29690 2.32183 2.34564 2.34897 2.37001 1 1 C 1S 0.01099 0.01255 0.03532 0.02600 -0.00906 2 2S 0.05978 0.23038 -0.11962 0.09988 0.06003 3 2PX 0.02751 0.13510 -0.01020 -0.13320 0.08085 4 2PY 0.04348 -0.12014 -0.04408 -0.10501 -0.02702 5 2PZ -0.02023 0.08844 0.10895 0.06122 0.01781 6 3S -0.25616 -0.31879 -0.45399 -0.78162 0.13355 7 3PX 0.29984 -0.28932 -0.16350 -0.47772 -0.04343 8 3PY 0.00229 0.41376 0.32943 -0.06360 0.44082 9 3PZ 0.50962 -0.28889 -0.03069 0.23643 -0.50474 10 4XX 0.11175 0.02068 -0.19363 -0.07393 0.09594 11 4YY -0.03224 0.05839 0.20762 0.14708 -0.11623 12 4ZZ -0.09737 -0.12505 0.03180 -0.08144 0.02100 13 4XY -0.14816 -0.05486 -0.26201 -0.07089 0.09103 14 4XZ 0.03905 -0.00232 0.07576 0.26664 -0.09821 15 4YZ -0.06644 -0.02067 -0.07841 0.08052 0.00487 16 2 C 1S -0.02397 0.00002 -0.00002 0.01877 0.00024 17 2S 0.06576 0.00231 0.00347 -0.09840 0.00263 18 2PX 0.04340 0.00042 -0.00123 0.03391 -0.00055 19 2PY -0.00003 0.04317 0.18487 0.00346 0.01664 20 2PZ -0.00026 0.03598 -0.11075 -0.00205 -0.10074 21 3S 0.57366 -0.00383 -0.01429 -0.05119 -0.01419 22 3PX 0.10981 -0.00179 -0.00278 -0.14423 -0.00496 23 3PY -0.00048 0.17211 0.01022 0.00045 -0.21470 24 3PZ 0.00080 -0.18421 0.54962 0.01221 1.05076 25 4XX -0.11321 -0.00130 -0.00149 0.05663 -0.00113 26 4YY 0.19596 0.00181 -0.00021 -0.00071 0.00016 27 4ZZ -0.11374 -0.00079 0.00124 -0.03382 0.00071 28 4XY -0.00016 0.10666 0.25661 0.00468 -0.07015 29 4XZ 0.00061 -0.22004 -0.05483 -0.00009 0.12062 30 4YZ 0.04572 0.00025 0.00463 -0.30469 0.00060 31 3 C 1S 0.01105 -0.01237 -0.03700 0.02466 0.00832 32 2S 0.06087 -0.23134 0.10844 0.10399 -0.06721 33 2PX 0.02828 -0.13554 0.01453 -0.13261 -0.08043 34 2PY -0.04258 -0.12032 -0.04821 0.10377 -0.02785 35 2PZ 0.01958 0.08759 0.11145 -0.05760 0.01824 36 3S -0.25739 0.31638 0.51684 -0.76225 -0.10075 37 3PX 0.29754 0.28757 0.18692 -0.47153 0.05072 38 3PY -0.00611 0.41594 0.33857 0.07776 0.45075 39 3PZ -0.50720 -0.29124 -0.01723 -0.23823 -0.50060 40 4XX 0.11229 -0.02088 0.19621 -0.06627 -0.09542 41 4YY -0.03210 -0.05740 -0.21269 0.14041 0.11619 42 4ZZ -0.09827 0.12439 -0.02838 -0.08423 -0.02087 43 4XY 0.14808 -0.05217 -0.26561 0.06215 0.09046 44 4XZ -0.03874 -0.00374 0.08590 -0.26421 -0.09640 45 4YZ -0.06679 0.02070 0.07771 0.08409 -0.00352 46 4 C 1S 0.01103 -0.01260 0.03696 -0.02461 -0.00841 47 2S 0.06094 -0.23223 -0.10866 -0.10337 0.06586 48 2PX -0.02824 0.13500 0.01470 -0.13317 -0.08012 49 2PY -0.04268 -0.12056 0.04836 -0.10347 0.02790 50 2PZ -0.01963 -0.08782 0.11158 -0.05728 0.01819 51 3S -0.25695 0.32420 -0.51581 0.76100 0.10528 52 3PX -0.29830 -0.28974 0.18656 -0.47077 0.05037 53 3PY -0.00442 0.41761 -0.33790 -0.07913 -0.44844 54 3PZ 0.50722 0.28914 -0.01710 -0.23923 -0.49995 55 4XX 0.11209 -0.02027 -0.19638 0.06640 0.09536 56 4YY -0.03164 -0.05817 0.21303 -0.14042 -0.11599 57 4ZZ -0.09859 0.12449 0.02810 0.08396 0.02085 58 4XY -0.14841 0.05260 -0.26547 0.06185 0.09017 59 4XZ -0.03848 -0.00283 -0.08550 0.26403 0.09625 60 4YZ 0.06638 -0.02041 0.07750 0.08416 -0.00364 61 5 C 1S -0.02395 0.00009 0.00008 -0.01877 -0.00003 62 2S 0.06580 0.00349 -0.00276 0.09842 0.00023 63 2PX -0.04336 -0.00038 -0.00171 0.03390 -0.00092 64 2PY -0.00007 0.04317 -0.18487 -0.00378 -0.01664 65 2PZ 0.00008 -0.03598 -0.11075 -0.00176 -0.10074 66 3S 0.57304 -0.00898 0.01200 0.05114 0.00452 67 3PX -0.10961 0.00388 -0.00079 -0.14419 0.00022 68 3PY -0.00041 0.17211 -0.01022 -0.00098 0.21466 69 3PZ 0.00013 0.18422 0.54961 0.01218 1.05076 70 4XX -0.11321 -0.00237 0.00194 -0.05662 -0.00025 71 4YY 0.19595 0.00139 0.00015 0.00071 0.00035 72 4ZZ -0.11372 0.00057 -0.00171 0.03381 -0.00007 73 4XY 0.00033 -0.10666 0.25661 0.00479 -0.07014 74 4XZ 0.00066 -0.22004 0.05483 0.00019 -0.12062 75 4YZ -0.04569 -0.00048 0.00468 -0.30469 0.00068 76 6 C 1S 0.01098 0.01231 -0.03536 -0.02606 0.00896 77 2S 0.05941 0.22948 0.11943 -0.10050 -0.06138 78 2PX -0.02754 -0.13565 -0.01006 -0.13264 0.08116 79 2PY 0.04341 -0.11990 0.04392 0.10530 0.02697 80 2PZ 0.02021 -0.08821 0.10881 0.06153 0.01786 81 3S -0.25524 -0.31093 0.45498 0.78291 -0.12897 82 3PX -0.29927 0.28714 -0.16381 -0.47850 -0.04372 83 3PY 0.00344 0.41209 -0.33004 0.06221 -0.44314 84 3PZ -0.50947 0.29098 -0.03073 0.23542 -0.50532 85 4XX 0.11194 0.02129 0.19346 0.07379 -0.09601 86 4YY -0.03268 0.05762 -0.20728 -0.14705 0.11642 87 4ZZ -0.09703 -0.12496 -0.03208 0.08170 -0.02101 88 4XY 0.14778 0.05444 -0.26214 -0.07120 0.09130 89 4XZ 0.03928 -0.00322 -0.07615 -0.26684 0.09836 90 4YZ 0.06674 0.02097 -0.07862 0.08045 0.00475 91 7 H 1S 0.01145 0.11374 0.18200 -0.02975 0.01648 92 2S 0.17193 0.16047 -0.03680 0.06918 0.28119 93 3PX 0.03561 -0.08365 -0.03193 0.29987 0.06052 94 3PY 0.08889 -0.07679 -0.21264 -0.06879 0.04725 95 3PZ 0.36376 0.09234 -0.03623 0.07752 0.20799 96 8 H 1S 0.00819 -0.07624 -0.15068 -0.03668 -0.09343 97 2S -0.01797 0.23901 -0.08737 -0.05800 -0.40801 98 3PX -0.03230 0.31052 -0.02312 0.09893 -0.28657 99 3PY -0.12121 -0.15646 0.03617 0.24549 -0.03237 100 3PZ 0.00022 0.11852 -0.16087 0.04806 -0.21287 101 9 H 1S 0.00794 0.07750 0.15291 -0.03150 0.09482 102 2S -0.01654 -0.23971 0.08994 -0.05227 0.40863 103 3PX -0.03006 -0.31053 0.01975 0.10182 0.28646 104 3PY 0.12262 -0.15699 0.04372 -0.24413 -0.03090 105 3PZ -0.00153 0.11752 -0.15916 -0.05482 -0.21275 106 10 H 1S -0.07391 0.17187 -0.04916 -0.06376 -0.09412 107 2S -0.18636 0.11082 -0.01299 0.03419 -0.18395 108 3PX 0.10679 0.00264 0.16236 -0.07983 0.27291 109 3PY 0.24876 -0.22911 -0.09558 -0.01510 0.06089 110 3PZ -0.00788 -0.07707 -0.03176 0.01707 -0.02137 111 11 H 1S -0.07386 0.17228 0.04913 0.06333 0.09365 112 2S -0.18651 0.11085 0.01309 -0.03477 0.18348 113 3PX -0.10743 -0.00298 0.16242 -0.07954 0.27271 114 3PY 0.24955 -0.22891 0.09524 0.01604 -0.06070 115 3PZ 0.00831 0.07668 -0.03156 0.01694 -0.02139 116 12 H 1S -0.07265 -0.17308 0.05439 -0.06141 0.09578 117 2S -0.18602 -0.11154 0.01264 0.03684 0.18427 118 3PX 0.10735 -0.00169 -0.16011 -0.08698 -0.27209 119 3PY -0.24809 -0.22966 -0.09597 0.01372 0.06073 120 3PZ 0.00923 -0.07596 -0.03094 -0.01893 -0.02177 121 13 H 1S 0.01154 0.11375 -0.18197 0.02941 -0.01660 122 2S 0.17256 0.16027 0.03697 -0.06970 -0.28047 123 3PX -0.03541 0.08437 -0.03211 0.29940 0.05975 124 3PY 0.08873 -0.07691 0.21251 0.06881 -0.04734 125 3PZ -0.36462 -0.09158 -0.03646 0.07791 0.20761 126 14 H 1S 0.00830 -0.07602 0.15086 0.03677 0.09406 127 2S -0.01763 0.23933 0.08721 0.05743 0.40802 128 3PX 0.03195 -0.31045 -0.02357 0.09946 -0.28675 129 3PY -0.12172 -0.15647 -0.03558 -0.24503 0.03237 130 3PZ -0.00044 -0.11767 -0.16103 0.04823 -0.21233 131 15 H 1S 0.00787 0.07773 -0.15271 0.03142 -0.09419 132 2S -0.01685 -0.23940 -0.09011 0.05284 -0.40861 133 3PX 0.03039 0.31061 0.01931 0.10128 0.28626 134 3PY 0.12211 -0.15698 -0.04432 0.24458 0.03092 135 3PZ 0.00132 -0.11837 -0.15899 -0.05465 -0.21329 136 16 H 1S 0.01227 -0.11477 0.18096 0.03603 0.01675 137 2S 0.17327 -0.15849 -0.03454 -0.06873 0.28126 138 3PX -0.03513 -0.08590 0.02060 0.30038 -0.06301 139 3PY -0.08906 -0.07679 0.21453 -0.06136 -0.04681 140 3PZ 0.36417 -0.09021 -0.03364 -0.07691 0.20765 141 17 H 1S 0.01235 -0.11478 -0.18095 -0.03569 -0.01688 142 2S 0.17388 -0.15830 0.03468 0.06926 -0.28057 143 3PX 0.03494 0.08662 0.02080 0.29991 -0.06224 144 3PY -0.08893 -0.07691 -0.21440 0.06138 0.04692 145 3PZ -0.36496 0.08944 -0.03384 -0.07731 0.20729 146 18 H 1S -0.07258 -0.17267 -0.05445 0.06183 -0.09625 147 2S -0.18581 -0.11152 -0.01258 -0.03626 -0.18478 148 3PX -0.10671 0.00136 -0.16004 -0.08726 -0.27229 149 3PY -0.24725 -0.22985 0.09626 -0.01277 -0.06093 150 3PZ -0.00882 0.07635 -0.03114 -0.01906 -0.02176 111 112 113 114 115 V V V V V Eigenvalues -- 2.41657 2.43726 2.49842 2.50873 2.52732 1 1 C 1S -0.01583 -0.05237 0.03797 -0.01775 0.03168 2 2S 0.11629 -0.21636 0.06983 -0.08014 0.06727 3 2PX 0.04268 0.07012 0.04882 0.13957 0.01110 4 2PY -0.11727 0.02514 0.06017 0.01746 0.01018 5 2PZ 0.03438 -0.05862 -0.02848 0.02521 -0.02636 6 3S 0.36841 1.80265 -1.09213 0.59591 -0.90055 7 3PX -0.83668 0.96675 0.50238 1.35184 0.63672 8 3PY 0.20373 0.02993 0.34028 0.72695 0.39769 9 3PZ -1.16023 -0.46422 0.19481 -0.61685 0.20064 10 4XX -0.09708 0.21867 0.06890 0.10501 -0.09746 11 4YY -0.01475 -0.18345 -0.20759 -0.07253 -0.03622 12 4ZZ 0.05688 -0.06017 0.17879 -0.01346 0.14780 13 4XY 0.05404 -0.00586 -0.16162 -0.09310 -0.06700 14 4XZ 0.06267 -0.08245 0.01608 -0.25725 -0.02363 15 4YZ 0.13658 0.07195 0.05710 -0.01555 -0.04165 16 2 C 1S -0.00023 -0.00923 0.00002 0.00007 0.00000 17 2S -0.00076 0.05483 -0.00071 -0.00004 0.00017 18 2PX 0.00035 0.01535 -0.00013 0.00001 0.00003 19 2PY -0.04557 -0.00006 0.07402 0.09386 0.13049 20 2PZ -0.01347 0.00042 0.10033 -0.03165 0.05235 21 3S 0.00848 -0.10587 0.00055 -0.00167 -0.00140 22 3PX 0.00265 -0.22298 0.00040 -0.00056 0.00021 23 3PY -1.13724 0.00206 1.26536 1.13909 0.83619 24 3PZ 0.59590 0.00008 0.44196 0.88287 0.27212 25 4XX -0.00011 -0.13055 0.00053 -0.00002 0.00022 26 4YY 0.00093 -0.02970 0.00012 -0.00023 -0.00036 27 4ZZ -0.00080 0.08883 -0.00043 0.00048 0.00015 28 4XY -0.20031 0.00012 0.19161 0.12759 0.32130 29 4XZ 0.02484 0.00035 0.20296 -0.08624 0.10473 30 4YZ 0.00052 -0.05834 -0.00046 -0.00013 0.00052 31 3 C 1S 0.01628 -0.05235 -0.03784 0.01767 -0.03169 32 2S -0.11315 -0.21756 -0.06905 0.07959 -0.06802 33 2PX -0.04248 0.06975 -0.04917 -0.13984 -0.01121 34 2PY -0.11744 -0.02472 0.06015 0.01733 0.00997 35 2PZ 0.03380 0.05837 -0.02874 0.02535 -0.02618 36 3S -0.38594 1.80478 1.08699 -0.59247 0.90205 37 3PX 0.83504 0.96412 -0.50496 -1.35029 -0.63815 38 3PY 0.19750 -0.02854 0.34146 0.72889 0.39830 39 3PZ -1.16085 0.46409 0.19305 -0.61837 0.20143 40 4XX 0.09685 0.21830 -0.06950 -0.10418 0.09740 41 4YY 0.01450 -0.18248 0.20825 0.07224 0.03574 42 4ZZ -0.05655 -0.06038 -0.17894 0.01311 -0.14711 43 4XY 0.05567 0.00603 -0.16157 -0.09336 -0.06680 44 4XZ 0.06250 0.08242 0.01568 -0.25749 -0.02285 45 4YZ -0.13774 0.07196 -0.05697 0.01544 0.04176 46 4 C 1S 0.01590 0.05231 -0.03799 -0.01763 -0.03171 47 2S -0.11682 0.21724 -0.06904 -0.07969 -0.06803 48 2PX 0.04231 0.07000 0.04898 -0.13982 0.01130 49 2PY -0.11760 0.02465 0.06009 -0.01731 0.01010 50 2PZ -0.03394 0.05821 0.02853 0.02526 0.02613 51 3S -0.36862 -1.80349 1.09075 0.59178 0.90255 52 3PX -0.83648 0.96363 0.50269 -1.35131 0.63893 53 3PY 0.20369 0.02930 0.33960 -0.72897 0.39791 54 3PZ 1.15877 0.46555 -0.19505 -0.61683 -0.20205 55 4XX 0.09728 -0.21827 -0.06853 0.10417 0.09759 56 4YY 0.01468 0.18290 0.20742 -0.07229 0.03552 57 4ZZ -0.05674 0.05996 -0.17926 -0.01296 -0.14708 58 4XY -0.05463 0.00636 0.16189 -0.09324 0.06690 59 4XZ 0.06301 -0.08225 0.01610 0.25756 -0.02321 60 4YZ 0.13680 0.07225 0.05653 0.01549 -0.04209 61 5 C 1S 0.00012 0.00923 -0.00003 -0.00013 0.00006 62 2S 0.00127 -0.05483 -0.00062 0.00018 0.00013 63 2PX 0.00032 0.01535 0.00003 -0.00008 -0.00006 64 2PY -0.04557 0.00006 0.07403 -0.09385 0.13049 65 2PZ 0.01347 0.00016 -0.10033 -0.03166 -0.05235 66 3S -0.00717 0.10586 0.00167 0.00324 -0.00281 67 3PX 0.00068 -0.22298 -0.00025 -0.00131 0.00041 68 3PY -1.13726 -0.00140 1.26545 -1.13892 0.83627 69 3PZ -0.59594 -0.00117 -0.44203 0.88283 -0.27216 70 4XX -0.00027 0.13055 0.00065 0.00044 0.00003 71 4YY 0.00021 0.02970 0.00006 0.00003 -0.00030 72 4ZZ 0.00010 -0.08883 -0.00071 -0.00080 0.00033 73 4XY 0.20032 -0.00012 -0.19162 0.12755 -0.32131 74 4XZ 0.02484 -0.00081 0.20295 0.08626 0.10472 75 4YZ -0.00041 -0.05834 0.00038 -0.00071 -0.00024 76 6 C 1S -0.01621 0.05240 0.03783 0.01779 0.03166 77 2S 0.11262 0.21667 0.06983 0.08006 0.06725 78 2PX -0.04285 0.06988 -0.04904 0.13957 -0.01103 79 2PY -0.11711 -0.02521 0.06024 -0.01747 0.01005 80 2PZ -0.03424 -0.05879 0.02868 0.02530 0.02640 81 3S 0.38574 -1.80393 -1.08830 -0.59690 -0.89993 82 3PX 0.83525 0.96724 -0.50485 1.35063 -0.63614 83 3PY 0.19754 -0.02918 0.34225 -0.72676 0.39816 84 3PZ 1.16233 -0.46276 -0.19272 -0.61846 -0.19995 85 4XX -0.09665 -0.21870 0.06989 -0.10502 -0.09726 86 4YY -0.01457 0.18303 -0.20843 0.07244 -0.03645 87 4ZZ 0.05669 0.06058 0.17847 0.01366 0.14781 88 4XY -0.05508 -0.00552 0.16132 -0.09318 0.06692 89 4XZ 0.06216 0.08263 0.01562 0.25719 -0.02333 90 4YZ -0.13752 0.07166 -0.05753 -0.01551 0.04133 91 7 H 1S 0.14147 -0.06081 -0.13222 0.07338 -0.10277 92 2S 0.32967 -0.00762 0.04521 0.02540 0.00539 93 3PX -0.04156 -0.11638 -0.12916 0.20732 0.35423 94 3PY 0.10690 -0.01069 0.06157 -0.14705 -0.24510 95 3PZ 0.37165 -0.03817 0.02979 0.03169 0.10326 96 8 H 1S -0.11297 -0.02404 0.04709 -0.14328 -0.01583 97 2S -0.23733 0.02267 -0.10668 -0.00925 0.00670 98 3PX -0.14620 -0.06387 -0.11547 0.03711 -0.01399 99 3PY 0.13928 0.16875 -0.38030 -0.30234 0.07728 100 3PZ -0.05003 -0.00705 -0.10726 -0.11934 0.02236 101 9 H 1S 0.11269 -0.02451 -0.04719 0.14333 0.01609 102 2S 0.23667 0.02266 0.10653 0.00941 -0.00649 103 3PX 0.14588 -0.06366 0.11607 -0.03747 0.01390 104 3PY 0.13900 -0.16981 -0.38076 -0.30207 0.07799 105 3PZ -0.05059 0.00736 -0.10765 -0.11876 0.02263 106 10 H 1S 0.16471 0.07648 -0.05047 -0.05760 -0.03306 107 2S 0.50694 0.05946 0.08781 -0.01515 0.02180 108 3PX -0.08840 -0.38936 0.08783 -0.20516 0.18690 109 3PY -0.21650 0.18819 -0.11442 0.14758 -0.13109 110 3PZ 0.00676 0.12202 0.07551 0.11600 0.04517 111 11 H 1S 0.16593 -0.07634 -0.05057 0.05740 -0.03310 112 2S 0.50768 -0.05843 0.08784 0.01506 0.02176 113 3PX 0.08811 -0.38946 -0.08735 -0.20547 -0.18707 114 3PY -0.21584 -0.18886 -0.11370 -0.14770 -0.13090 115 3PZ -0.00702 0.12179 -0.07590 0.11571 -0.04526 116 12 H 1S -0.16601 0.07615 0.05076 0.05771 0.03307 117 2S -0.50716 0.05832 -0.08757 0.01523 -0.02111 118 3PX 0.08841 -0.38824 -0.08792 0.20610 -0.18808 119 3PY -0.21503 -0.18845 -0.11347 0.14848 -0.13071 120 3PZ 0.00737 -0.12183 0.07591 0.11569 0.04472 121 13 H 1S 0.14129 0.06081 -0.13243 -0.07315 -0.10277 122 2S 0.32894 0.00813 0.04475 -0.02542 0.00512 123 3PX 0.04174 -0.11593 0.12974 0.20739 -0.35453 124 3PY 0.10621 0.01092 0.06138 0.14696 -0.24523 125 3PZ -0.37178 -0.03868 -0.02972 0.03160 -0.10290 126 14 H 1S -0.11241 0.02375 0.04695 0.14324 -0.01579 127 2S -0.23696 -0.02279 -0.10639 0.00941 0.00679 128 3PX 0.14650 -0.06391 0.11536 0.03737 0.01402 129 3PY 0.13931 -0.16961 -0.38028 0.30219 0.07681 130 3PZ 0.04992 -0.00670 0.10715 -0.11949 -0.02202 131 15 H 1S 0.11326 0.02480 -0.04731 -0.14338 0.01614 132 2S 0.23707 -0.02255 0.10682 -0.00925 -0.00641 133 3PX -0.14559 -0.06361 -0.11619 -0.03723 -0.01386 134 3PY 0.13899 0.16894 -0.38083 0.30217 0.07840 135 3PZ 0.05071 0.00772 0.10779 -0.11860 -0.02296 136 16 H 1S -0.14193 0.06032 0.13233 0.07348 0.10257 137 2S -0.33025 0.00751 -0.04537 0.02525 -0.00614 138 3PX -0.04213 -0.11701 -0.12900 -0.20707 0.35333 139 3PY 0.10768 -0.01111 0.06185 0.14643 -0.24411 140 3PZ -0.37153 0.03791 -0.02942 0.03170 -0.10345 141 17 H 1S -0.14175 -0.06033 0.13255 -0.07321 0.10258 142 2S -0.32952 -0.00803 -0.04491 -0.02528 -0.00588 143 3PX 0.04230 -0.11656 0.12960 -0.20717 -0.35360 144 3PY 0.10699 0.01133 0.06168 -0.14637 -0.24422 145 3PZ 0.37166 0.03842 0.02935 0.03162 0.10310 146 18 H 1S -0.16478 -0.07630 0.05067 -0.05789 0.03303 147 2S -0.50642 -0.05935 -0.08753 -0.01533 -0.02116 148 3PX -0.08867 -0.38814 0.08836 0.20584 0.18789 149 3PY -0.21569 0.18779 -0.11417 -0.14840 -0.13088 150 3PZ -0.00712 -0.12207 -0.07554 0.11596 -0.04465 116 117 118 119 120 V V V V V Eigenvalues -- 2.57270 2.58979 2.60595 2.63480 2.64445 1 1 C 1S -0.00904 0.00669 0.02037 -0.02967 0.01590 2 2S 0.06084 -0.35394 0.00008 -0.03544 -0.07306 3 2PX -0.02835 0.04406 -0.04460 0.04226 0.02345 4 2PY -0.04560 0.06631 -0.03716 0.02626 -0.00782 5 2PZ 0.09775 -0.01100 -0.01136 0.02741 -0.04506 6 3S 0.01561 0.73189 -0.20445 0.94994 -0.29361 7 3PX 0.24109 0.62282 0.23893 0.13408 0.33911 8 3PY -0.02682 -0.36152 0.63397 0.31600 0.00473 9 3PZ 0.11022 -0.09637 -0.36123 -0.19378 -0.05489 10 4XX 0.07677 -0.13445 -0.02191 0.01272 -0.16146 11 4YY 0.13386 0.12791 -0.05289 -0.00900 0.13071 12 4ZZ -0.20051 0.09397 0.02585 -0.07034 0.11587 13 4XY 0.12698 -0.28096 -0.06994 0.15750 -0.02056 14 4XZ 0.07190 -0.06331 0.33807 -0.14650 0.08047 15 4YZ 0.06428 0.02200 0.06110 -0.11080 -0.05839 16 2 C 1S 0.01809 -0.03784 -0.00037 0.00030 -0.02160 17 2S -0.08056 0.03557 0.00074 -0.00090 0.12150 18 2PX -0.02547 -0.10867 -0.00131 0.00030 -0.01680 19 2PY 0.00002 -0.00043 0.04934 0.04274 0.00072 20 2PZ 0.00002 -0.00006 -0.01229 -0.07976 -0.00070 21 3S 0.06493 0.29901 0.00275 -0.00629 0.47406 22 3PX -0.19946 -0.25811 -0.00408 0.00150 -0.22068 23 3PY -0.00017 -0.00008 0.05354 -0.51989 -0.00222 24 3PZ -0.00056 -0.00936 0.89200 0.07167 0.00109 25 4XX -0.03112 -0.14014 -0.00200 0.00226 -0.29937 26 4YY 0.10111 0.41054 0.00451 -0.00155 0.10394 27 4ZZ -0.07137 -0.26869 -0.00268 -0.00004 0.11853 28 4XY 0.00016 -0.00080 0.13634 0.21797 0.00213 29 4XZ -0.00015 -0.00232 0.19760 -0.02612 -0.00021 30 4YZ -0.39279 0.15853 0.00145 -0.00217 0.24423 31 3 C 1S -0.00899 0.00730 -0.02023 0.02937 0.01619 32 2S 0.06111 -0.35182 -0.00835 0.03720 -0.07325 33 2PX -0.02835 0.04321 0.04519 -0.04298 0.02239 34 2PY 0.04564 -0.06491 -0.03837 0.02637 0.00797 35 2PZ -0.09770 0.01132 -0.01128 0.02676 0.04538 36 3S 0.01464 0.71999 0.22111 -0.94646 -0.30304 37 3PX 0.24019 0.62242 -0.22350 -0.14164 0.33677 38 3PY 0.02625 0.34900 0.64219 0.31723 0.00135 39 3PZ -0.10989 0.10457 -0.36005 -0.19559 0.05236 40 4XX 0.07649 -0.13553 0.01786 -0.00979 -0.16076 41 4YY 0.13386 0.12646 0.05685 0.00683 0.13117 42 4ZZ -0.20050 0.09495 -0.02357 0.06793 0.11572 43 4XY -0.12677 0.28279 -0.06474 0.15601 0.02264 44 4XZ -0.07235 0.05457 0.33873 -0.14619 -0.08415 45 4YZ 0.06396 0.02442 -0.06069 0.11173 -0.05604 46 4 C 1S -0.00911 -0.00724 0.02017 -0.02962 0.01575 47 2S 0.06104 0.35321 0.00810 -0.03611 -0.07381 48 2PX 0.02829 0.04275 0.04546 -0.04255 -0.02321 49 2PY 0.04567 0.06546 0.03858 -0.02649 0.00758 50 2PZ 0.09773 0.01131 -0.01119 0.02744 -0.04487 51 3S 0.01668 -0.72229 -0.21994 0.95107 -0.28888 52 3PX -0.23985 0.62353 -0.22539 -0.13681 -0.33778 53 3PY 0.02775 -0.35144 -0.64120 -0.31711 -0.00276 54 3PZ 0.11003 0.10253 -0.35887 -0.19490 -0.05478 55 4XX 0.07696 0.13535 -0.01824 0.01229 -0.16064 56 4YY 0.13371 -0.12702 -0.05614 -0.00885 0.13130 57 4ZZ -0.20061 -0.09473 0.02332 -0.06983 0.11459 58 4XY 0.12737 0.28243 -0.06467 0.15639 -0.02035 59 4XZ -0.07147 -0.05491 -0.33893 0.14737 -0.08131 60 4YZ -0.06442 0.02420 -0.06048 0.11051 0.05787 61 5 C 1S 0.01809 0.03784 0.00049 0.00002 -0.02160 62 2S -0.08056 -0.03557 0.00034 -0.00043 0.12150 63 2PX 0.02547 -0.10867 -0.00144 -0.00011 0.01680 64 2PY 0.00042 0.00028 -0.04934 -0.04275 -0.00013 65 2PZ -0.00011 0.00007 -0.01229 -0.07976 -0.00064 66 3S 0.06490 -0.29896 -0.00579 -0.00163 0.47412 67 3PX 0.19944 -0.25816 -0.00097 -0.00076 0.22068 68 3PY 0.00028 0.00010 -0.05354 0.51985 0.00657 69 3PZ -0.00071 -0.00781 0.89202 0.07168 -0.00037 70 4XX -0.03111 0.14016 0.00099 0.00271 -0.29937 71 4YY 0.10109 -0.41055 -0.00446 -0.00032 0.10395 72 4ZZ -0.07135 0.26869 0.00332 -0.00213 0.11851 73 4XY -0.00049 -0.00082 0.13634 0.21798 0.00135 74 4XZ 0.00084 0.00280 -0.19759 0.02611 0.00073 75 4YZ 0.39279 0.15848 0.00268 0.00110 -0.24424 76 6 C 1S -0.00893 -0.00675 -0.02043 0.02941 0.01634 77 2S 0.06094 0.35254 -0.00036 0.03652 -0.07250 78 2PX 0.02843 0.04451 -0.04432 0.04269 -0.02264 79 2PY -0.04557 -0.06575 0.03697 -0.02614 -0.00820 80 2PZ -0.09772 -0.01099 -0.01145 0.02672 0.04557 81 3S 0.01352 -0.72963 0.20570 -0.94525 -0.30773 82 3PX -0.24137 0.62176 0.23702 0.13895 -0.33818 83 3PY -0.02528 0.35911 -0.63502 -0.31616 0.00064 84 3PZ -0.11008 -0.09839 -0.36245 -0.19446 0.05250 85 4XX 0.07632 0.13463 0.02154 -0.01020 -0.16156 86 4YY 0.13398 -0.12738 0.05362 0.00700 0.13056 87 4ZZ -0.20040 -0.09416 -0.02611 0.06843 0.11701 88 4XY -0.12642 -0.28130 -0.07002 0.15711 0.02288 89 4XZ 0.07278 0.06295 -0.33788 0.14533 0.08328 90 4YZ -0.06381 0.02221 0.06131 -0.11202 0.05656 91 7 H 1S 0.02882 -0.06228 0.08154 0.10619 0.03628 92 2S 0.05674 0.31026 0.13047 0.15272 0.10377 93 3PX -0.16818 -0.05785 0.02045 0.26968 -0.27533 94 3PY 0.11214 0.15481 -0.03924 -0.11409 0.18230 95 3PZ 0.09074 0.04986 0.15418 -0.02647 -0.20055 96 8 H 1S -0.05317 0.01741 -0.07503 -0.06235 -0.02505 97 2S 0.00810 -0.18140 -0.30522 0.00289 -0.13250 98 3PX 0.08224 0.02815 -0.15796 0.05462 -0.07362 99 3PY 0.27735 0.00197 0.14213 0.37982 -0.12714 100 3PZ 0.07246 0.25208 -0.06097 0.08812 0.02619 101 9 H 1S -0.05314 0.01615 0.07517 0.06292 -0.02408 102 2S 0.00755 -0.18835 0.30088 -0.00017 -0.13261 103 3PX 0.08194 0.02422 0.15889 -0.05387 -0.07466 104 3PY -0.27662 -0.00390 0.14204 0.37812 0.13195 105 3PZ -0.07205 -0.25030 -0.06670 0.08993 -0.02528 106 10 H 1S 0.01040 0.10208 -0.05192 -0.00032 -0.02579 107 2S -0.11891 0.03191 -0.18931 0.08422 0.08643 108 3PX 0.19176 -0.14528 -0.31128 0.06608 0.25755 109 3PY -0.08517 -0.10173 0.20833 0.12131 0.03969 110 3PZ -0.16876 -0.04191 -0.05981 0.07632 0.01444 111 11 H 1S 0.01032 -0.10269 0.05175 0.00073 -0.02575 112 2S -0.11933 -0.03320 0.18867 -0.08521 0.08481 113 3PX -0.19085 -0.14517 -0.31214 0.06993 -0.25581 114 3PY -0.08492 0.10253 -0.20809 -0.12226 0.03844 115 3PZ 0.16900 -0.04171 -0.05956 0.07629 -0.01321 116 12 H 1S 0.01026 0.10176 0.05403 0.00063 -0.02594 117 2S -0.11937 0.02903 0.18920 -0.08469 0.08394 118 3PX 0.18947 -0.15172 0.30928 -0.06954 0.25608 119 3PY 0.08444 0.09883 0.20965 0.12290 -0.03854 120 3PZ 0.16909 0.04301 -0.05839 0.07583 -0.01239 121 13 H 1S 0.02904 0.06213 -0.08136 -0.10670 0.03467 122 2S 0.05659 -0.31133 -0.12976 -0.15422 0.10152 123 3PX 0.16832 -0.05794 0.02144 0.26550 0.27927 124 3PY 0.11175 -0.15445 0.04004 0.11112 0.18414 125 3PZ -0.09131 0.05073 0.15425 -0.02966 0.19964 126 14 H 1S -0.05320 -0.01712 0.07507 0.06282 -0.02401 127 2S 0.00787 0.18138 0.30534 -0.00106 -0.13256 128 3PX -0.08189 0.02870 -0.15825 0.05311 0.07434 129 3PY 0.27808 -0.00187 -0.14118 -0.37780 -0.13307 130 3PZ -0.07222 0.25193 -0.06076 0.08819 -0.02501 131 15 H 1S -0.05312 -0.01643 -0.07513 -0.06245 -0.02513 132 2S 0.00780 0.18837 -0.30077 0.00201 -0.13257 133 3PX -0.08228 0.02369 0.15859 -0.05538 0.07394 134 3PY -0.27589 0.00406 -0.14298 -0.38013 0.12602 135 3PZ 0.07226 -0.25044 -0.06692 0.08985 0.02649 136 16 H 1S 0.02881 0.06121 0.08287 0.10589 0.03668 137 2S 0.05683 -0.31236 0.12401 0.15322 0.10328 138 3PX 0.16916 -0.05874 -0.02225 -0.26919 0.27584 139 3PY -0.11307 0.15486 0.04275 0.11361 -0.18251 140 3PZ 0.09045 -0.05309 0.15299 -0.02611 -0.20140 141 17 H 1S 0.02902 -0.06107 -0.08270 -0.10641 0.03508 142 2S 0.05673 0.31341 -0.12327 -0.15471 0.10101 143 3PX -0.16930 -0.05880 -0.02323 -0.26501 -0.27978 144 3PY -0.11270 -0.15448 -0.04353 -0.11064 -0.18435 145 3PZ -0.09102 -0.05395 0.15303 -0.02930 0.20050 146 18 H 1S 0.01033 -0.10116 -0.05419 -0.00022 -0.02597 147 2S -0.11895 -0.02772 -0.18981 0.08371 0.08555 148 3PX -0.19040 -0.15179 0.30843 -0.06569 -0.25781 149 3PY 0.08467 -0.09803 -0.20987 -0.12194 -0.03979 150 3PZ -0.16884 0.04323 -0.05864 0.07588 0.01362 121 122 123 124 125 V V V V V Eigenvalues -- 2.73778 2.74793 2.77280 2.79606 2.80645 1 1 C 1S 0.02387 0.00603 0.01785 0.00918 -0.00397 2 2S 0.22565 0.02416 -0.00962 -0.34448 -0.01961 3 2PX -0.08610 -0.00786 0.09832 -0.06468 -0.07142 4 2PY -0.07975 -0.03781 -0.02140 -0.00111 0.03601 5 2PZ 0.07316 -0.03815 0.01336 -0.01962 -0.09797 6 3S -0.89139 -0.30074 0.15180 0.59922 0.12278 7 3PX -0.23355 -0.03423 -0.40562 0.06143 0.20967 8 3PY 0.60347 -0.00562 0.20841 -0.61220 0.01144 9 3PZ 0.10168 -0.27856 -0.13322 -0.09687 0.19645 10 4XX -0.31607 -0.28870 0.01477 -0.14700 -0.11847 11 4YY 0.27976 0.11987 -0.22920 0.21547 0.05149 12 4ZZ -0.06399 0.16457 0.11662 0.06083 -0.00034 13 4XY 0.27998 0.00263 -0.15711 0.06205 0.00066 14 4XZ 0.18996 -0.23410 -0.19213 0.29015 -0.11865 15 4YZ 0.03075 -0.18807 -0.09132 -0.04124 0.20892 16 2 C 1S 0.00552 0.00000 0.00001 0.03238 -0.01428 17 2S -0.07472 -0.00068 -0.00036 -0.02120 0.10417 18 2PX 0.03225 -0.00006 0.00006 -0.09157 0.02131 19 2PY 0.00003 0.07596 0.16022 0.00005 0.00036 20 2PZ -0.00029 -0.10088 0.03735 0.00004 0.00015 21 3S 0.79559 0.00024 0.00140 -1.05344 0.31190 22 3PX 0.02692 0.00117 0.00102 -0.17038 -0.45222 23 3PY 0.00111 0.17018 -0.34323 0.00008 -0.00028 24 3PZ -0.00014 0.23363 -0.08730 -0.00094 -0.00092 25 4XX 0.06569 0.00080 0.00034 -0.33548 0.16813 26 4YY -0.11938 -0.00009 -0.00013 0.04085 -0.04828 27 4ZZ -0.06541 -0.00021 0.00005 0.38852 -0.26152 28 4XY -0.00058 -0.12433 0.52173 -0.00011 0.00145 29 4XZ -0.00064 -0.11367 0.13696 -0.00015 0.00024 30 4YZ 0.01788 -0.00049 -0.00028 -0.00233 0.18328 31 3 C 1S 0.02399 -0.00624 -0.01780 0.00911 -0.00398 32 2S 0.22557 -0.02365 0.01081 -0.34500 -0.02133 33 2PX -0.08617 0.00847 -0.09825 -0.06445 -0.07233 34 2PY 0.07975 -0.03825 -0.02125 0.00127 -0.03585 35 2PZ -0.07331 -0.03805 0.01279 0.01932 0.09771 36 3S -0.89316 0.30348 -0.15535 0.60243 0.12207 37 3PX -0.23594 0.03500 0.40477 0.06365 0.21196 38 3PY -0.60428 -0.00564 0.20591 0.61009 -0.01003 39 3PZ -0.10345 -0.27898 -0.13265 0.09731 -0.19806 40 4XX -0.31482 0.29142 -0.01400 -0.14554 -0.11846 41 4YY 0.27915 -0.12176 0.22895 0.21536 0.05292 42 4ZZ -0.06469 -0.16559 -0.11715 0.05976 -0.00038 43 4XY -0.27950 0.00291 -0.15730 -0.06196 -0.00124 44 4XZ -0.19171 -0.23220 -0.19229 -0.29064 0.11752 45 4YZ 0.03153 0.18863 0.09022 -0.04033 0.21024 46 4 C 1S -0.02399 -0.00613 -0.01785 -0.00912 -0.00393 47 2S -0.22595 -0.02347 0.00952 0.34521 -0.02067 48 2PX -0.08632 -0.00788 0.09825 -0.06436 0.07208 49 2PY -0.07997 -0.03774 -0.02136 -0.00137 -0.03664 50 2PZ -0.07298 0.03835 -0.01297 0.01933 -0.09780 51 3S 0.89439 0.30135 -0.15136 -0.60292 0.11970 52 3PX -0.23601 -0.03384 -0.40489 0.06266 -0.21401 53 3PY 0.60429 -0.00650 0.20904 -0.61006 -0.00933 54 3PZ -0.10248 0.27928 0.13233 0.09834 0.19693 55 4XX 0.31592 0.28974 -0.01378 0.14640 -0.11791 56 4YY -0.27965 -0.12047 0.22879 -0.21563 0.05153 57 4ZZ 0.06407 -0.16543 -0.11679 -0.06020 0.00031 58 4XY -0.27985 -0.00217 0.15713 -0.06184 0.00090 59 4XZ 0.19126 -0.23395 -0.19263 0.28963 0.11714 60 4YZ 0.03117 -0.18907 -0.09044 -0.04063 -0.20795 61 5 C 1S -0.00552 0.00012 0.00011 -0.03238 -0.01428 62 2S 0.07471 -0.00077 0.00010 0.02120 0.10417 63 2PX 0.03225 0.00019 0.00035 -0.09157 -0.02130 64 2PY 0.00012 0.07596 0.16022 0.00034 -0.00002 65 2PZ 0.00031 0.10088 -0.03735 0.00027 -0.00062 66 3S -0.79560 0.00020 -0.00412 1.05344 0.31178 67 3PX 0.02691 -0.00072 -0.00013 -0.17035 0.45225 68 3PY -0.00094 0.17017 -0.34323 -0.00058 -0.00382 69 3PZ -0.00175 -0.23361 0.08730 -0.00037 0.00168 70 4XX -0.06568 0.00022 -0.00072 0.33549 0.16810 71 4YY 0.11937 -0.00103 0.00063 -0.04086 -0.04829 72 4ZZ 0.06541 0.00081 0.00055 -0.38853 -0.26149 73 4XY 0.00100 0.12434 -0.52172 -0.00094 -0.00006 74 4XZ 0.00046 -0.11367 0.13697 -0.00129 -0.00117 75 4YZ 0.01788 0.00046 0.00078 -0.00234 -0.18329 76 6 C 1S -0.02387 0.00614 0.01780 -0.00917 -0.00403 77 2S -0.22526 0.02434 -0.01091 0.34427 -0.02036 78 2PX -0.08596 0.00845 -0.09831 -0.06476 0.07168 79 2PY 0.07953 -0.03832 -0.02130 0.00102 0.03522 80 2PZ 0.07348 0.03785 -0.01318 -0.01961 0.09789 81 3S 0.89018 -0.30287 0.15575 -0.59869 0.12534 82 3PX -0.23345 0.03541 0.40552 0.06241 -0.20765 83 3PY -0.60346 -0.00478 0.20527 0.61223 0.01200 84 3PZ 0.10265 0.27825 0.13352 -0.09587 -0.19754 85 4XX 0.31498 -0.29040 0.01498 0.14612 -0.11904 86 4YY -0.27927 0.12117 -0.22935 -0.21521 0.05292 87 4ZZ 0.06460 0.16472 0.11699 -0.06039 -0.00103 88 4XY 0.27962 -0.00339 0.15728 0.06216 -0.00099 89 4XZ -0.19041 -0.23235 -0.19177 -0.29118 -0.11899 90 4YZ 0.03110 0.18762 0.09111 -0.04099 -0.21121 91 7 H 1S 0.00236 -0.00190 0.04377 0.00797 0.03529 92 2S -0.15922 -0.02132 0.13759 0.19458 -0.03444 93 3PX -0.22614 0.10151 -0.21096 -0.03900 -0.14468 94 3PY 0.20589 -0.06316 -0.03130 0.05928 0.05894 95 3PZ 0.02934 0.17559 -0.01496 -0.20457 0.20320 96 8 H 1S -0.03297 -0.04344 0.00285 0.04007 -0.01187 97 2S -0.04750 0.01921 -0.00093 0.04721 -0.17865 98 3PX 0.19818 0.06619 0.01474 -0.25685 0.29830 99 3PY -0.01458 -0.20223 0.24860 -0.02123 -0.15356 100 3PZ 0.03709 -0.11277 0.08036 -0.19746 0.19615 101 9 H 1S -0.03279 0.04326 -0.00304 0.03981 -0.01204 102 2S -0.04870 -0.01829 0.00145 0.04675 -0.17950 103 3PX 0.19728 -0.06633 -0.01487 -0.25705 0.29780 104 3PY 0.01312 -0.20268 0.24806 0.02058 0.15454 105 3PZ -0.03757 -0.11274 0.08048 0.19735 -0.19563 106 10 H 1S -0.08880 0.05329 0.04510 0.08950 -0.02391 107 2S -0.03637 0.17635 0.08318 -0.05540 -0.03301 108 3PX -0.05700 -0.22806 -0.25340 -0.14103 -0.04559 109 3PY 0.23420 0.20732 -0.01379 -0.18633 -0.22535 110 3PZ 0.00365 0.11272 0.11105 -0.03839 0.15332 111 11 H 1S 0.08907 0.05317 0.04552 -0.08944 -0.02374 112 2S 0.03722 0.17614 0.08332 0.05575 -0.03223 113 3PX -0.05639 0.22873 0.25340 -0.13980 0.04472 114 3PY -0.23322 0.20816 -0.01444 0.18649 -0.22311 115 3PZ 0.00302 -0.11245 -0.11093 -0.03864 -0.15350 116 12 H 1S -0.08939 -0.05298 -0.04561 0.08945 -0.02409 117 2S -0.03792 -0.17706 -0.08335 -0.05521 -0.03257 118 3PX -0.05640 0.22844 0.25341 -0.13946 -0.04264 119 3PY -0.23339 0.20939 -0.01536 0.18549 0.22127 120 3PZ -0.00218 0.11287 0.11177 0.03800 -0.15314 121 13 H 1S -0.00230 -0.00193 0.04384 -0.00793 0.03548 122 2S 0.15924 -0.02154 0.13809 -0.19450 -0.03392 123 3PX -0.22692 -0.10073 0.21066 -0.03915 0.14474 124 3PY -0.20588 -0.06224 -0.03157 -0.05994 0.05760 125 3PZ 0.02872 -0.17545 0.01534 -0.20453 -0.20105 126 14 H 1S 0.03276 -0.04344 0.00305 -0.04012 -0.01176 127 2S 0.04724 0.01923 -0.00066 -0.04689 -0.17899 128 3PX 0.19812 -0.06655 -0.01403 -0.25742 -0.29827 129 3PY 0.01337 -0.20230 0.24845 0.02164 -0.15334 130 3PZ 0.03754 0.11336 -0.07995 -0.19703 -0.19602 131 15 H 1S 0.03300 0.04326 -0.00284 -0.03975 -0.01214 132 2S 0.04897 -0.01828 0.00172 -0.04709 -0.17916 133 3PX 0.19734 0.06598 0.01558 -0.25651 -0.29780 134 3PY -0.01434 -0.20262 0.24820 -0.02015 0.15477 135 3PZ -0.03713 0.11215 -0.08089 0.19780 0.19572 136 16 H 1S -0.00240 0.00183 -0.04391 -0.00835 0.03487 137 2S 0.15855 0.02058 -0.13745 -0.19511 -0.03628 138 3PX -0.22639 0.10145 -0.21166 -0.03885 0.14403 139 3PY 0.20605 -0.06278 -0.03074 0.05816 -0.05971 140 3PZ -0.02943 -0.17449 0.01399 0.20540 0.20464 141 17 H 1S 0.00233 0.00186 -0.04398 0.00830 0.03506 142 2S -0.15859 0.02079 -0.13797 0.19502 -0.03580 143 3PX -0.22715 -0.10067 0.21135 -0.03902 -0.14410 144 3PY -0.20602 -0.06185 -0.03101 -0.05882 -0.05835 145 3PZ -0.02883 0.17435 -0.01437 0.20532 -0.20253 146 18 H 1S 0.08911 -0.05310 -0.04519 -0.08952 -0.02423 147 2S 0.03708 -0.17728 -0.08321 0.05485 -0.03337 148 3PX -0.05700 -0.22776 -0.25341 -0.14067 0.04355 149 3PY 0.23438 0.20854 -0.01473 -0.18528 0.22354 150 3PZ -0.00280 -0.11315 -0.11189 0.03778 0.15295 126 127 128 129 130 V V V V V Eigenvalues -- 2.83669 2.86623 2.87965 2.90721 2.92834 1 1 C 1S 0.00002 0.00838 -0.00846 -0.01393 0.00478 2 2S 0.00393 -0.15495 0.05868 0.19790 -0.00453 3 2PX -0.05068 -0.04703 0.02769 -0.02876 0.14526 4 2PY -0.11961 0.01183 0.01395 -0.00773 0.04443 5 2PZ 0.00560 -0.11543 -0.00106 -0.12190 -0.05743 6 3S -0.04804 0.27088 0.00871 0.13545 -0.11196 7 3PX -0.39773 0.04045 -0.03889 -0.12847 0.13116 8 3PY 0.14195 -0.18391 0.16451 0.24551 0.16245 9 3PZ 0.19054 -0.19416 0.07457 0.26253 0.03728 10 4XX -0.13092 0.11185 0.14537 -0.19700 0.28556 11 4YY 0.17501 -0.10499 -0.04859 0.09448 -0.33132 12 4ZZ -0.06545 0.02333 -0.11466 -0.05638 0.05477 13 4XY 0.09378 -0.10533 0.04254 0.05764 -0.29715 14 4XZ 0.00997 0.20165 0.20643 -0.19150 -0.27819 15 4YZ 0.35993 0.16304 0.28899 0.27166 0.11126 16 2 C 1S 0.00001 0.00562 0.02410 -0.00001 0.00002 17 2S 0.00069 0.03561 -0.25548 0.00048 0.00011 18 2PX 0.00024 0.04219 0.01803 0.00008 -0.00033 19 2PY -0.05789 0.00069 0.00000 -0.03713 0.11254 20 2PZ 0.05506 -0.00062 0.00052 0.11845 0.18659 21 3S -0.00294 -0.34287 0.07353 -0.00137 -0.00157 22 3PX -0.00436 -0.31298 0.34477 -0.00047 -0.00036 23 3PY -0.39836 0.00349 -0.00039 0.02986 0.20194 24 3PZ 0.02158 0.00069 -0.00043 -0.21333 0.13192 25 4XX 0.00148 0.17419 -0.06892 0.00018 -0.00018 26 4YY -0.00203 -0.27598 -0.21577 -0.00015 0.00064 27 4ZZ -0.00016 0.06747 0.38297 -0.00007 -0.00032 28 4XY -0.33107 0.00324 0.00033 -0.14570 0.46819 29 4XZ -0.05615 0.00077 0.00014 -0.08079 0.10469 30 4YZ 0.00380 0.44273 0.21636 0.00038 -0.00104 31 3 C 1S 0.00009 0.00832 -0.00842 0.01403 -0.00486 32 2S -0.00786 -0.15278 0.05867 -0.19842 0.00334 33 2PX 0.04912 -0.04827 0.02749 0.02882 -0.14533 34 2PY -0.12008 -0.00962 -0.01375 -0.00767 0.04415 35 2PZ 0.00814 0.11584 0.00079 -0.12166 -0.05745 36 3S 0.05617 0.26915 0.00670 -0.13617 0.11769 37 3PX 0.40017 0.03174 -0.03827 0.12773 -0.13020 38 3PY 0.14612 0.18042 -0.16373 0.24677 0.16381 39 3PZ 0.19312 0.18961 -0.07347 0.26416 0.03806 40 4XX 0.13107 0.10845 0.14484 0.19816 -0.28672 41 4YY -0.17538 -0.10138 -0.04793 -0.09526 0.33282 42 4ZZ 0.06610 0.02131 -0.11459 0.05643 -0.05477 43 4XY 0.09537 0.10273 -0.04361 0.05865 -0.29756 44 4XZ 0.00729 -0.20152 -0.20673 -0.19211 -0.27714 45 4YZ -0.35641 0.17028 0.28705 -0.27237 -0.11287 46 4 C 1S -0.00011 -0.00843 -0.00838 0.01397 0.00490 47 2S 0.00728 0.15417 0.05832 -0.19802 -0.00324 48 2PX 0.04968 -0.04821 -0.02782 -0.02898 -0.14556 49 2PY 0.11992 0.01000 -0.01371 -0.00752 -0.04402 50 2PZ 0.00723 0.11546 -0.00096 0.12228 -0.05753 51 3S -0.05454 -0.26762 0.00644 -0.13620 -0.11879 52 3PX 0.39914 0.03325 0.03753 -0.12806 -0.13012 53 3PY -0.14597 -0.18186 -0.16373 0.24634 -0.16444 54 3PZ 0.19416 0.19075 0.07382 -0.26361 0.03870 55 4XX -0.13213 -0.10923 0.14527 0.19742 0.28533 56 4YY 0.17542 0.10183 -0.04888 -0.09411 -0.33217 57 4ZZ -0.06540 -0.02200 -0.11397 0.05593 0.05529 58 4XY 0.09551 0.10352 0.04260 -0.05826 -0.29760 59 4XZ -0.00627 0.20242 -0.20636 -0.19121 0.27884 60 4YZ -0.35814 0.16839 -0.28740 0.27393 -0.11263 61 5 C 1S -0.00010 -0.00562 0.02410 0.00000 -0.00014 62 2S 0.00056 -0.03561 -0.25549 0.00015 -0.00029 63 2PX 0.00038 0.04219 -0.01802 0.00005 0.00031 64 2PY 0.05789 -0.00053 -0.00007 -0.03714 -0.11254 65 2PZ 0.05507 -0.00004 0.00010 -0.11845 0.18659 66 3S 0.00348 0.34287 0.07354 -0.00076 0.00461 67 3PX -0.00066 -0.31297 -0.34479 -0.00089 -0.00157 68 3PY 0.39836 -0.00248 -0.00085 0.02984 -0.20193 69 3PZ 0.02158 -0.00010 0.00048 0.21334 0.13191 70 4XX -0.00104 -0.17419 -0.06894 -0.00085 0.00007 71 4YY 0.00219 0.27598 -0.21575 0.00123 -0.00023 72 4ZZ -0.00156 -0.06748 0.38298 -0.00001 0.00019 73 4XY -0.33108 0.00316 0.00038 0.14574 0.46818 74 4XZ 0.05616 0.00034 0.00054 -0.08079 -0.10469 75 4YZ 0.00299 0.44274 -0.21634 0.00218 -0.00034 76 6 C 1S -0.00004 -0.00827 -0.00850 -0.01399 -0.00473 77 2S -0.00451 0.15356 0.05903 0.19830 0.00462 78 2PX -0.05013 -0.04709 -0.02736 0.02861 0.14503 79 2PY 0.11977 -0.01144 0.01397 -0.00789 -0.04455 80 2PZ 0.00651 -0.11581 0.00088 0.12128 -0.05736 81 3S 0.04966 -0.27242 0.00897 0.13543 0.11084 82 3PX -0.39875 0.03893 0.03963 0.12817 0.13120 83 3PY -0.14210 0.18247 0.16451 0.24593 -0.16184 84 3PZ 0.18953 -0.19302 -0.07424 -0.26308 0.03666 85 4XX 0.12985 -0.11107 0.14492 -0.19777 -0.28693 86 4YY -0.17497 0.10454 -0.04762 0.09567 0.33196 87 4ZZ 0.06615 -0.02264 -0.11528 -0.05689 -0.05425 88 4XY 0.09366 -0.10453 -0.04356 -0.05807 -0.29710 89 4XZ -0.01100 -0.20076 0.20678 -0.19237 0.27652 90 4YZ 0.35822 0.16496 -0.28863 -0.27010 0.11151 91 7 H 1S 0.00677 0.00526 0.00044 0.01501 -0.01455 92 2S 0.09347 -0.00414 -0.10478 0.20915 0.00762 93 3PX -0.01434 0.13605 0.03898 0.12449 -0.21914 94 3PY -0.16009 -0.09722 -0.03614 -0.02228 0.05019 95 3PZ -0.29532 -0.06221 0.12628 -0.31435 -0.15561 96 8 H 1S -0.01288 0.02686 0.00938 0.01208 -0.03769 97 2S -0.12985 -0.06375 0.15533 -0.00482 -0.09110 98 3PX -0.09903 0.17873 -0.08798 -0.06094 -0.10692 99 3PY -0.04243 -0.26405 -0.13997 -0.06704 0.08439 100 3PZ 0.02374 0.00152 -0.26736 0.07384 0.12907 101 9 H 1S 0.01328 0.02679 0.00931 -0.01193 0.03767 102 2S 0.12763 -0.06556 0.15573 0.00463 0.09108 103 3PX 0.10328 0.17706 -0.08735 0.06105 0.10633 104 3PY -0.03756 0.26498 0.14032 -0.06678 0.08314 105 3PZ 0.02252 -0.00213 0.26807 0.07362 0.12852 106 10 H 1S -0.01810 0.00172 0.01010 0.00563 -0.01665 107 2S 0.07571 -0.20259 -0.08647 -0.04775 0.02080 108 3PX 0.09865 -0.17876 0.13460 -0.21317 0.04735 109 3PY 0.30930 0.07650 -0.23610 -0.29109 0.09111 110 3PZ -0.03348 -0.17114 -0.07441 0.15844 -0.04714 111 11 H 1S 0.01815 -0.00176 0.01017 0.00572 0.01685 112 2S -0.07589 0.20295 -0.08651 -0.04657 -0.02090 113 3PX 0.09928 -0.18014 -0.13474 0.21238 0.04858 114 3PY -0.31076 -0.07450 -0.23640 -0.29180 -0.09119 115 3PZ -0.03513 -0.17074 0.07389 -0.15967 -0.04777 116 12 H 1S 0.01864 0.00127 0.01046 -0.00591 0.01728 117 2S -0.07892 -0.20195 -0.08627 0.04708 -0.02076 118 3PX -0.10257 -0.17925 0.13536 0.21210 -0.04847 119 3PY 0.31004 -0.07883 0.23491 -0.29346 0.09236 120 3PZ -0.03311 0.17155 0.07388 0.16060 -0.04814 121 13 H 1S -0.00664 -0.00541 0.00052 0.01499 0.01460 122 2S -0.09376 0.00267 -0.10437 0.20942 -0.00762 123 3PX -0.01329 0.13647 -0.03951 -0.12367 -0.21878 124 3PY 0.16035 0.09719 -0.03599 -0.02143 -0.04947 125 3PZ -0.29685 -0.06416 -0.12663 0.31450 -0.15611 126 14 H 1S 0.01288 -0.02699 0.00941 0.01197 0.03744 127 2S 0.12862 0.06391 0.15525 -0.00428 0.09080 128 3PX -0.10059 0.17866 0.08802 0.06190 -0.10592 129 3PY 0.04138 0.26433 -0.14030 -0.06543 -0.08360 130 3PZ 0.02266 0.00160 0.26768 -0.07383 0.12879 131 15 H 1S -0.01328 -0.02665 0.00928 -0.01205 -0.03792 132 2S -0.12886 0.06540 0.15582 0.00516 -0.09138 133 3PX 0.10173 0.17713 0.08734 -0.06009 0.10734 134 3PY 0.03862 -0.26472 0.13996 -0.06840 -0.08393 135 3PZ 0.02359 -0.00204 -0.26776 -0.07362 0.12880 136 16 H 1S 0.00670 -0.00521 0.00019 -0.01500 -0.01420 137 2S 0.09302 0.00300 -0.10593 -0.20834 0.00796 138 3PX 0.01642 0.13609 -0.03929 0.12388 0.21823 139 3PY 0.15893 -0.09989 0.03658 -0.02256 -0.05067 140 3PZ -0.29339 0.06638 0.12795 0.31310 -0.15437 141 17 H 1S -0.00657 0.00535 0.00026 -0.01498 0.01425 142 2S -0.09331 -0.00152 -0.10553 -0.20860 -0.00794 143 3PX 0.01537 0.13651 0.03983 -0.12305 0.21787 144 3PY -0.15920 0.09986 0.03645 -0.02170 0.04996 145 3PZ -0.29492 0.06834 -0.12830 -0.31326 -0.15485 146 18 H 1S -0.01859 -0.00123 0.01040 -0.00582 -0.01706 147 2S 0.07873 0.20160 -0.08621 0.04826 0.02066 148 3PX -0.10195 -0.17787 -0.13523 -0.21290 -0.04721 149 3PY -0.30857 0.08080 0.23462 -0.29275 -0.09226 150 3PZ -0.03147 0.17195 -0.07439 -0.15936 -0.04749 131 132 133 134 135 V V V V V Eigenvalues -- 2.97874 3.00425 3.20268 3.28669 3.28900 1 1 C 1S 0.01076 -0.03927 0.04576 0.01979 0.03707 2 2S 0.07476 -0.37208 -0.32736 -0.29156 -0.35738 3 2PX 0.06520 -0.08564 -0.00022 0.09727 0.13376 4 2PY -0.01869 0.16558 -0.05983 0.01071 -0.22669 5 2PZ -0.03649 -0.04107 -0.19845 -0.11989 -0.20965 6 3S -0.39382 2.04335 -0.28315 0.19684 -0.08212 7 3PX -0.03548 0.35886 -0.01378 0.30324 0.19769 8 3PY 0.29983 -0.69054 -0.05484 -0.11187 -0.26467 9 3PZ 0.13569 -0.43071 -0.16335 -0.16797 -0.21024 10 4XX -0.21810 0.05721 0.17761 0.17725 0.26862 11 4YY 0.13414 0.07446 0.11651 -0.00702 -0.00499 12 4ZZ 0.04747 0.00506 -0.17902 -0.04159 -0.10326 13 4XY 0.02002 0.05536 0.08386 -0.00224 0.33007 14 4XZ -0.25451 0.08318 -0.11835 -0.20602 -0.21611 15 4YZ 0.13054 -0.28740 0.00552 -0.03482 0.02203 16 2 C 1S -0.02251 0.04097 0.05342 0.07019 -0.00267 17 2S -0.22219 0.10359 -0.37230 -0.57153 0.02180 18 2PX -0.12547 -0.03431 0.25455 0.36175 -0.01388 19 2PY -0.00017 -0.00026 0.00004 -0.00366 -0.12781 20 2PZ -0.00036 -0.00027 -0.00012 0.00365 0.11223 21 3S 0.92209 -1.70212 -0.40465 -0.50210 0.01912 22 3PX 0.59977 -0.75826 0.20429 0.32489 -0.01250 23 3PY -0.00029 0.00000 0.00001 0.00008 -0.08095 24 3PZ -0.00057 -0.00055 0.00011 -0.00189 -0.02476 25 4XX -0.30437 0.31043 -0.02393 0.02258 -0.00081 26 4YY 0.19004 -0.00298 0.30005 0.54515 -0.02098 27 4ZZ 0.21526 -0.19902 -0.16510 -0.28184 0.01092 28 4XY -0.00040 -0.00069 -0.00004 -0.00058 -0.04457 29 4XZ -0.00016 -0.00007 0.00017 -0.00727 -0.24028 30 4YZ -0.16637 -0.09666 0.11525 0.22710 -0.00864 31 3 C 1S 0.01079 -0.03920 0.04578 0.01773 -0.03847 32 2S 0.07572 -0.37155 -0.32764 -0.27113 0.37870 33 2PX 0.06571 -0.08517 -0.00031 0.08632 -0.14070 34 2PY 0.01890 -0.16537 0.05979 -0.02549 -0.22499 35 2PZ 0.03654 0.04118 0.19863 0.10775 -0.21854 36 3S -0.39632 2.04124 -0.28308 0.19873 0.06669 37 3PX -0.03611 0.35781 -0.01389 0.28569 -0.22045 38 3PY -0.30128 0.68931 0.05501 0.09670 -0.27259 39 3PZ -0.13610 0.43142 0.16333 0.15800 -0.22275 40 4XX -0.21799 0.05785 0.17768 0.16057 -0.28088 41 4YY 0.13314 0.07360 0.11662 -0.00369 0.00517 42 4ZZ 0.04801 0.00518 -0.17895 -0.03774 0.10574 43 4XY -0.01923 -0.05417 -0.08399 0.02328 0.32911 44 4XZ 0.25504 -0.08204 0.11889 0.19052 -0.23198 45 4YZ 0.13145 -0.28662 0.00548 -0.03479 -0.01878 46 4 C 1S 0.01072 0.03922 0.04572 -0.01688 0.03848 47 2S 0.07528 0.37201 -0.32720 0.26304 -0.37854 48 2PX -0.06527 -0.08536 0.00053 0.08666 -0.14057 49 2PY 0.01891 0.16584 0.05922 0.02828 0.22487 50 2PZ -0.03624 0.04113 -0.19843 0.10345 -0.21883 51 3S -0.39412 -2.04224 -0.28277 -0.20229 -0.06699 52 3PX 0.03528 0.35809 0.01397 0.28721 -0.22036 53 3PY -0.29978 -0.68956 0.05457 -0.09121 0.27222 54 3PZ 0.13599 0.43053 -0.16334 0.15183 -0.22285 55 4XX -0.21880 -0.05817 0.17745 -0.15581 0.28130 56 4YY 0.13400 -0.07416 0.11659 0.00666 -0.00547 57 4ZZ 0.04811 -0.00465 -0.17886 0.03335 -0.10588 58 4XY 0.02069 -0.05399 0.08366 0.02742 0.32916 59 4XZ 0.25410 0.08197 0.11854 -0.18923 0.23167 60 4YZ -0.13068 -0.28630 -0.00574 -0.03637 -0.01886 61 5 C 1S -0.02251 -0.04097 0.05342 -0.07019 0.00265 62 2S -0.22219 -0.10359 -0.37231 0.57154 -0.02151 63 2PX 0.12547 -0.03431 -0.25455 0.36178 -0.01304 64 2PY 0.00018 0.00024 0.00027 0.00567 0.12755 65 2PZ -0.00039 -0.00019 0.00073 0.00359 0.11216 66 3S 0.92211 1.70208 -0.40465 0.50208 -0.01942 67 3PX -0.59979 -0.75824 -0.20429 0.32490 -0.01223 68 3PY 0.00024 0.00108 0.00017 0.00614 0.08020 69 3PZ -0.00029 0.00158 0.00048 -0.00075 -0.02494 70 4XX -0.30438 -0.31042 -0.02392 -0.02256 0.00140 71 4YY 0.19004 0.00298 0.30005 -0.54515 0.02062 72 4ZZ 0.21526 0.19902 -0.16511 0.28182 -0.01129 73 4XY -0.00038 -0.00056 0.00046 -0.00343 -0.04428 74 4XZ 0.00137 0.00090 -0.00004 0.01089 0.23989 75 4YZ 0.16637 -0.09667 -0.11525 0.22712 -0.00823 76 6 C 1S 0.01083 0.03926 0.04581 -0.02063 -0.03686 77 2S 0.07520 0.37161 -0.32781 0.29958 0.35566 78 2PX -0.06565 -0.08545 -0.00001 0.09695 0.13399 79 2PY -0.01868 -0.16512 -0.06040 -0.00793 0.22622 80 2PZ 0.03680 -0.04112 0.19865 -0.12412 -0.20835 81 3S -0.39604 -2.04234 -0.28346 -0.19334 0.08102 82 3PX 0.03630 0.35857 0.01370 0.30175 0.19815 83 3PY 0.30134 0.69026 -0.05529 0.11735 0.26378 84 3PZ -0.13580 -0.43158 0.16335 -0.17407 -0.20867 85 4XX -0.21729 -0.05687 0.17785 -0.18194 -0.26709 86 4YY 0.13328 -0.07390 0.11653 0.00406 0.00543 87 4ZZ 0.04737 -0.00559 -0.17912 0.04593 0.10205 88 4XY -0.01856 0.05554 -0.08418 0.00186 0.32909 89 4XZ -0.25545 -0.08323 -0.11870 0.20731 0.21611 90 4YZ -0.13132 -0.28770 -0.00525 -0.03327 0.02158 91 7 H 1S 0.01660 -0.12938 0.08273 0.04470 -0.25819 92 2S -0.05330 -0.05921 0.10705 0.12016 -0.29384 93 3PX -0.09236 -0.18169 0.09966 0.01892 -0.19067 94 3PY 0.16168 -0.27593 0.16869 0.11119 -0.41414 95 3PZ 0.17018 -0.24756 -0.05843 -0.03452 0.15189 96 8 H 1S -0.06811 0.05303 0.22646 0.30811 -0.11131 97 2S 0.03540 -0.01536 0.20808 0.32917 -0.02307 98 3PX -0.33189 0.21422 0.22034 0.31564 -0.09127 99 3PY 0.07937 0.05806 0.15184 0.18715 -0.02560 100 3PZ -0.08064 0.15233 -0.34391 -0.44641 0.15469 101 9 H 1S -0.06832 0.05279 0.22633 0.31369 0.08752 102 2S 0.03460 -0.01568 0.20809 0.32873 -0.00223 103 3PX -0.33255 0.21399 0.22016 0.32018 0.06687 104 3PY -0.07940 -0.05825 -0.15182 -0.18838 -0.01116 105 3PZ 0.08023 -0.15264 0.34367 0.45509 0.12027 106 10 H 1S 0.05832 0.12518 0.26204 -0.09493 -0.20742 107 2S -0.04502 -0.02210 0.17465 -0.13198 -0.19431 108 3PX -0.23944 -0.08865 0.10336 -0.03882 -0.09069 109 3PY -0.10798 -0.24542 0.03989 -0.04374 -0.08296 110 3PZ 0.09487 0.02074 0.43948 -0.24137 -0.37967 111 11 H 1S 0.05805 -0.12551 0.26177 0.08981 0.20876 112 2S -0.04518 0.02149 0.17447 0.12572 0.19566 113 3PX 0.23917 -0.08852 -0.10320 -0.03602 -0.09133 114 3PY -0.10719 0.24504 0.04036 0.04325 0.08365 115 3PZ -0.09450 0.02099 -0.43897 -0.23214 -0.38190 116 12 H 1S 0.05800 0.12557 0.26164 -0.07348 0.21515 117 2S -0.04547 -0.02116 0.17426 -0.11057 0.20481 118 3PX -0.23904 -0.08814 0.10358 -0.02894 0.09402 119 3PY 0.10697 0.24411 -0.04094 0.03699 -0.08734 120 3PZ -0.09428 -0.02111 -0.43856 0.20203 -0.39868 121 13 H 1S 0.01653 0.12944 0.08236 -0.04200 0.25816 122 2S -0.05288 0.05914 0.10673 -0.11577 0.29372 123 3PX 0.09328 -0.18170 -0.09923 0.01537 -0.19052 124 3PY 0.16157 0.27616 0.16820 -0.10658 0.41423 125 3PZ -0.16944 -0.24725 0.05812 -0.03283 0.15150 126 14 H 1S -0.06843 -0.05287 0.22661 -0.30657 0.11085 127 2S 0.03447 0.01579 0.20820 -0.32818 0.02281 128 3PX 0.33265 0.21419 -0.21978 0.31375 -0.09060 129 3PY 0.07943 -0.05824 0.15217 -0.18750 0.02582 130 3PZ 0.07969 0.15199 0.34442 -0.44572 0.15423 131 15 H 1S -0.06800 -0.05295 0.22618 -0.31525 -0.08759 132 2S 0.03553 0.01524 0.20797 -0.32973 0.00221 133 3PX 0.33180 0.21400 -0.22072 0.32211 0.06722 134 3PY -0.07934 0.05808 -0.15149 0.18800 0.01097 135 3PZ -0.08119 -0.15297 -0.34317 0.45579 0.12046 136 16 H 1S 0.01655 0.12948 0.08308 -0.06431 -0.25372 137 2S -0.05343 0.05898 0.10727 -0.14225 -0.28320 138 3PX 0.09212 -0.18265 -0.09997 0.03355 0.18828 139 3PY -0.16168 -0.27593 -0.16912 0.14259 0.40379 140 3PZ 0.17012 0.24820 -0.05885 0.04630 0.14916 141 17 H 1S 0.01648 -0.12954 0.08271 0.06163 0.25425 142 2S -0.05302 -0.05889 0.10695 0.13790 0.28406 143 3PX -0.09304 -0.18265 0.09955 0.03002 0.18890 144 3PY -0.16156 0.27616 -0.16863 -0.13803 -0.40488 145 3PZ -0.16938 0.24790 0.05853 0.04459 0.14914 146 18 H 1S 0.05827 -0.12525 0.26191 0.07865 -0.21504 147 2S -0.04532 0.02178 0.17443 0.11687 -0.20493 148 3PX 0.23931 -0.08829 -0.10375 -0.03176 0.09403 149 3PY 0.10775 -0.24450 -0.04047 -0.03753 0.08681 150 3PZ 0.09464 -0.02087 0.43907 0.21135 -0.39862 136 137 138 139 140 V V V V V Eigenvalues -- 3.29030 3.35798 3.36349 3.40956 3.47289 1 1 C 1S 0.04817 -0.02713 -0.03268 0.00292 0.02488 2 2S -0.46494 0.34269 0.31482 0.10258 -0.13867 3 2PX -0.02690 -0.14645 -0.02011 -0.12359 0.16902 4 2PY -0.13704 0.24279 0.23564 0.19371 -0.17229 5 2PZ -0.24838 0.14552 0.06368 -0.20107 0.27853 6 3S -0.19142 -0.15083 0.05248 -0.02139 -0.10260 7 3PX -0.08979 -0.24832 -0.01028 -0.28241 0.21562 8 3PY -0.31216 0.39700 0.34397 0.30018 -0.16699 9 3PZ -0.37047 0.27036 0.14804 -0.32905 0.31613 10 4XX 0.27768 -0.29876 -0.22920 0.09477 -0.08200 11 4YY 0.18745 0.11744 0.01812 0.25183 -0.29206 12 4ZZ -0.26697 0.01938 0.04201 -0.35491 0.56626 13 4XY 0.22331 -0.38908 -0.31667 -0.26313 0.23458 14 4XZ -0.07728 0.19980 -0.00073 -0.03548 0.00347 15 4YZ 0.08649 -0.00864 -0.14253 -0.09187 0.08119 16 2 C 1S 0.00063 0.01287 0.01750 -0.00002 0.04293 17 2S -0.00513 -0.15786 -0.33606 -0.00063 -0.26341 18 2PX 0.00322 0.21036 0.34793 0.00095 0.11193 19 2PY -0.13675 0.00025 -0.00061 0.13701 0.00039 20 2PZ 0.04491 -0.00031 0.00112 -0.31656 -0.00074 21 3S -0.00456 0.17079 0.19063 0.00082 -0.20201 22 3PX 0.00282 0.37129 0.56547 0.00155 0.07699 23 3PY -0.37989 0.00017 -0.00014 0.01048 -0.00005 24 3PZ 0.10270 -0.00032 0.00072 -0.22550 -0.00098 25 4XX 0.00024 -0.11815 -0.06511 -0.00021 0.09732 26 4YY 0.00491 0.26295 0.44098 0.00100 0.26446 27 4ZZ -0.00247 -0.06443 -0.29865 -0.00098 -0.08668 28 4XY -0.13562 0.00010 0.00000 -0.03419 0.00017 29 4XZ -0.17986 0.00062 -0.00160 0.46701 0.00128 30 4YZ 0.00213 0.24804 0.25979 0.00067 0.14379 31 3 C 1S -0.04790 -0.02711 -0.03270 -0.00322 0.02494 32 2S 0.46012 0.34196 0.31616 -0.10045 -0.13964 33 2PX 0.02867 -0.14568 -0.02141 0.12363 0.16982 34 2PY -0.13761 -0.24162 -0.23763 0.19210 0.17372 35 2PZ -0.24665 -0.14596 -0.06252 -0.20077 -0.28053 36 3S 0.19652 -0.15035 0.05234 0.02261 -0.10322 37 3PX 0.09565 -0.24699 -0.01284 0.28289 0.21764 38 3PY -0.31029 -0.39582 -0.34667 0.29808 0.16839 39 3PZ -0.36791 -0.27025 -0.14651 -0.32911 -0.31924 40 4XX -0.27463 -0.29806 -0.22869 -0.09598 -0.08345 41 4YY -0.18770 0.11632 0.02003 -0.25164 -0.29342 42 4ZZ 0.26633 0.01962 0.03943 0.35432 0.56998 43 4XY 0.22402 0.38775 0.31961 -0.26096 -0.23682 44 4XZ -0.07476 -0.19981 0.00013 -0.03590 -0.00531 45 4YZ -0.08705 -0.00784 -0.14305 0.09019 0.08159 46 4 C 1S -0.04824 0.02712 -0.03264 -0.00325 0.02499 47 2S 0.46574 -0.34232 0.31561 -0.10002 -0.14053 48 2PX -0.02708 -0.14583 0.02098 -0.12303 -0.16998 49 2PY -0.13705 0.24215 -0.23717 0.19172 0.17425 50 2PZ 0.24899 -0.14603 0.06241 0.20023 0.27927 51 3S 0.19153 0.15042 0.05198 0.02268 -0.10313 52 3PX -0.08998 -0.24695 0.01187 -0.28209 -0.21842 53 3PY -0.31250 0.39647 -0.34606 0.29773 0.16996 54 3PZ 0.37168 -0.27044 0.14628 0.32876 0.31856 55 4XX -0.27794 0.29841 -0.22845 -0.09606 -0.08215 56 4YY -0.18758 -0.11713 0.02036 -0.25114 -0.29360 57 4ZZ 0.26701 -0.01929 0.03902 0.35367 0.56903 58 4XY -0.22401 0.38853 -0.31885 0.26002 0.23699 59 4XZ -0.07817 0.19941 0.00110 -0.03630 -0.00426 60 4YZ 0.08689 -0.00828 0.14305 -0.08933 -0.08112 61 5 C 1S -0.00065 -0.01287 0.01750 0.00004 0.04293 62 2S 0.00495 0.15789 -0.33606 -0.00059 -0.26342 63 2PX 0.00303 0.21039 -0.34792 -0.00067 -0.11194 64 2PY -0.13693 -0.00016 -0.00010 0.13701 -0.00030 65 2PZ -0.04507 -0.00033 -0.00030 0.31656 -0.00238 66 3S 0.00582 -0.17082 0.19062 0.00021 -0.20204 67 3PX 0.00229 0.37134 -0.56544 -0.00111 -0.07700 68 3PY -0.38000 0.00010 0.00004 0.01048 -0.00114 69 3PZ -0.10267 -0.00082 0.00004 0.22550 -0.00274 70 4XX -0.00033 0.11816 -0.06511 0.00103 0.09731 71 4YY -0.00527 -0.26299 0.44096 0.00126 0.26448 72 4ZZ 0.00313 0.06445 -0.29865 -0.00246 -0.08668 73 4XY 0.13568 -0.00023 0.00017 0.03419 -0.00187 74 4XZ -0.18019 0.00015 -0.00186 0.46701 -0.00407 75 4YZ 0.00187 0.24806 -0.25977 -0.00177 -0.14379 76 6 C 1S 0.04794 0.02712 -0.03273 0.00289 0.02482 77 2S -0.46032 -0.34239 0.31530 0.10301 -0.13779 78 2PX 0.02811 -0.14630 0.02050 0.12419 -0.16885 79 2PY -0.13821 -0.24229 0.23606 0.19410 -0.17175 80 2PZ 0.24662 0.14546 -0.06376 0.20160 -0.27979 81 3S -0.19662 0.15075 0.05286 -0.02131 -0.10264 82 3PX 0.09489 -0.24836 0.01120 0.28321 -0.21485 83 3PY -0.31068 -0.39641 0.34452 0.30053 -0.16544 84 3PZ 0.36730 0.27021 -0.14823 0.32939 -0.31680 85 4XX 0.27511 0.29844 -0.22939 0.09468 -0.08330 86 4YY 0.18756 -0.11664 0.01777 0.25233 -0.29189 87 4ZZ -0.26657 -0.01970 0.04242 -0.35556 0.56723 88 4XY -0.22423 -0.38835 0.31736 0.26407 -0.23440 89 4XZ -0.07448 -0.20019 0.00020 -0.03507 0.00452 90 4YZ -0.08670 -0.00821 0.14251 0.09273 -0.08165 91 7 H 1S -0.13450 -0.29780 -0.24418 0.32413 0.33409 92 2S -0.24113 -0.29197 -0.26602 0.32434 0.28807 93 3PX -0.18327 -0.23611 -0.28275 0.20331 0.21066 94 3PY -0.23819 -0.39550 -0.30947 0.40327 0.42805 95 3PZ 0.08603 0.17885 0.07296 -0.03749 -0.03850 96 8 H 1S -0.09514 0.13417 0.22537 0.26430 0.11203 97 2S -0.05646 0.15426 0.28756 0.23771 0.13793 98 3PX -0.06069 0.07761 0.20495 0.28624 0.15887 99 3PY -0.00075 0.00875 0.10840 0.10400 0.00330 100 3PZ 0.07712 -0.23586 -0.36113 -0.29338 -0.13805 101 9 H 1S 0.10066 0.13348 0.22716 -0.26317 0.11052 102 2S 0.06242 0.15374 0.28902 -0.23626 0.13630 103 3PX 0.06640 0.07692 0.20684 -0.28513 0.15723 104 3PY -0.00393 -0.00857 -0.10913 0.10346 -0.00276 105 3PZ 0.08516 0.23516 0.36321 -0.29168 0.13663 106 10 H 1S 0.30151 0.11284 -0.09611 0.27853 -0.32409 107 2S 0.36393 0.24803 -0.15930 0.24463 -0.24521 108 3PX 0.15831 0.07011 -0.09827 0.07897 -0.12032 109 3PY 0.04374 0.07038 -0.00964 -0.04377 0.00945 110 3PZ 0.53411 0.27436 -0.19339 0.33125 -0.42174 111 11 H 1S 0.30249 -0.11257 -0.09578 0.27809 -0.32306 112 2S 0.36587 -0.24816 -0.15879 0.24445 -0.24416 113 3PX -0.15867 0.07001 0.09817 -0.07898 0.12003 114 3PY 0.04492 -0.07054 -0.00979 -0.04326 0.00874 115 3PZ -0.53728 0.27416 0.19276 -0.33073 0.41983 116 12 H 1S -0.30299 0.11262 -0.09363 -0.27787 -0.32470 117 2S -0.36665 0.24812 -0.15725 -0.24495 -0.24593 118 3PX -0.15929 0.07015 -0.09773 -0.07962 -0.12066 119 3PY 0.04579 -0.07062 0.01025 -0.04269 -0.00817 120 3PZ 0.53807 -0.27414 0.19013 0.33076 0.42140 121 13 H 1S -0.13547 0.29860 -0.24360 0.32319 0.33448 122 2S -0.24366 0.29265 -0.26533 0.32346 0.28880 123 3PX 0.18352 -0.23663 0.28226 -0.20240 -0.21086 124 3PY -0.24069 0.39679 -0.30880 0.40223 0.42860 125 3PZ -0.08666 0.17859 -0.07243 0.03680 0.03805 126 14 H 1S -0.10097 -0.13393 0.22549 0.26459 0.10894 127 2S -0.06245 -0.15408 0.28759 0.23790 0.13532 128 3PX 0.06633 0.07699 -0.20445 -0.28597 -0.15585 129 3PY -0.00433 -0.00877 0.10873 0.10435 0.00247 130 3PZ -0.08551 -0.23568 0.36168 0.29413 0.13525 131 15 H 1S 0.09511 -0.13376 0.22702 -0.26288 0.11362 132 2S 0.05647 -0.15398 0.28897 -0.23608 0.13892 133 3PX -0.06096 0.07758 -0.20733 0.28540 -0.16027 134 3PY -0.00040 0.00856 -0.10880 0.10312 -0.00358 135 3PZ -0.07716 0.23541 -0.36262 0.29094 -0.13944 136 16 H 1S 0.13490 0.29844 -0.24168 -0.32695 0.33135 137 2S 0.24142 0.29270 -0.26368 -0.32709 0.28515 138 3PX -0.18360 -0.23635 0.28106 0.20594 -0.20889 139 3PY -0.23858 -0.39637 0.30611 0.40680 -0.42463 140 3PZ -0.08661 -0.17988 0.07320 0.03876 -0.03913 141 17 H 1S 0.13516 -0.29919 -0.24116 -0.32601 0.33174 142 2S 0.24317 -0.29332 -0.26305 -0.32621 0.28588 143 3PX 0.18334 -0.23682 -0.28063 -0.20503 0.20909 144 3PY -0.23997 0.39760 0.30552 0.40575 -0.42517 145 3PZ 0.08683 -0.17960 -0.07270 -0.03807 0.03869 146 18 H 1S -0.30143 -0.11288 -0.09398 -0.27831 -0.32572 147 2S -0.36417 -0.24796 -0.15780 -0.24514 -0.24697 148 3PX 0.15868 0.07024 0.09783 0.07961 0.12096 149 3PY 0.04437 0.07046 0.01012 -0.04320 -0.00887 150 3PZ -0.53384 -0.27431 -0.19081 -0.33129 -0.42330 141 142 143 144 145 V V V V V Eigenvalues -- 3.51083 3.52745 3.54014 3.58873 4.27840 1 1 C 1S -0.00483 0.01841 0.00184 -0.00832 -0.19528 2 2S 0.10020 -0.16807 -0.07595 -0.20206 1.17100 3 2PX -0.00707 0.07683 -0.17409 0.15025 0.05510 4 2PY -0.01646 -0.16557 0.20635 -0.11523 -0.09714 5 2PZ 0.15501 0.09766 -0.26971 0.30521 -0.04694 6 3S -0.02270 -0.09269 0.18294 0.71452 0.46243 7 3PX -0.05370 0.22403 -0.05796 0.32167 -0.03575 8 3PY 0.15146 -0.24008 0.38967 -0.49485 0.03113 9 3PZ 0.00926 0.35132 -0.40690 0.22396 -0.02780 10 4XX -0.14691 -0.00405 0.12467 -0.08196 -0.70345 11 4YY -0.05294 -0.12623 0.43531 -0.37095 -0.84322 12 4ZZ 0.17507 0.25786 -0.48384 0.60732 -0.79870 13 4XY 0.02612 0.26170 -0.25755 0.15845 0.16522 14 4XZ 0.15870 -0.03408 -0.06385 0.13537 -0.07499 15 4YZ -0.04946 0.15906 -0.07714 0.01563 0.05427 16 2 C 1S 0.00025 0.00015 0.00000 0.01621 -0.18540 17 2S -0.00149 -0.00080 0.00025 -0.06832 1.05631 18 2PX 0.00079 0.00043 0.00002 0.07333 0.09495 19 2PY -0.13392 0.07792 -0.05019 0.00030 0.00003 20 2PZ 0.48698 -0.44359 0.12736 -0.00068 0.00000 21 3S -0.00323 -0.00227 -0.00060 -0.58876 0.48418 22 3PX -0.00003 -0.00019 -0.00056 -0.10303 0.05579 23 3PY -0.17570 0.23108 -0.11178 0.00046 -0.00023 24 3PZ 0.69150 -0.57831 0.51131 -0.00132 0.00035 25 4XX 0.00077 0.00042 0.00008 0.10404 -0.75539 26 4YY 0.00165 0.00099 -0.00015 0.09213 -0.59505 27 4ZZ -0.00095 -0.00047 -0.00019 -0.14218 -0.82979 28 4XY 0.23023 -0.31750 0.05719 -0.00018 0.00011 29 4XZ -0.75634 0.64820 -0.24898 0.00132 -0.00003 30 4YZ 0.00119 0.00055 0.00001 0.12145 0.10031 31 3 C 1S 0.00486 -0.01841 -0.00186 -0.00824 -0.19504 32 2S -0.10266 0.16670 0.07566 -0.20179 1.16986 33 2PX 0.00922 -0.07522 0.17461 0.15089 0.05500 34 2PY -0.01473 -0.16407 0.20665 0.11604 0.09713 35 2PZ 0.15089 0.09459 -0.26944 -0.30596 0.04692 36 3S 0.02815 0.09684 -0.18192 0.71357 0.46154 37 3PX 0.05807 -0.22118 0.05896 0.32188 -0.03583 38 3PY 0.15649 -0.23613 0.39061 0.49465 -0.03142 39 3PZ 0.00509 0.34789 -0.40692 -0.22379 0.02758 40 4XX 0.14553 0.00331 -0.12452 -0.08252 -0.70299 41 4YY 0.04812 0.12236 -0.43559 -0.37149 -0.84213 42 4ZZ -0.16667 -0.25222 0.48380 0.60856 -0.79760 43 4XY 0.02387 0.25996 -0.25820 -0.15985 -0.16528 44 4XZ 0.15818 -0.03443 -0.06439 -0.13686 0.07501 45 4YZ 0.05027 -0.15803 0.07681 0.01565 0.05415 46 4 C 1S -0.00475 -0.01835 0.00181 0.00831 -0.19499 47 2S 0.10194 0.16806 -0.07544 0.20170 1.16940 48 2PX 0.00814 0.07575 0.17444 0.15064 -0.05501 49 2PY 0.01603 -0.16442 -0.20688 -0.11600 0.09713 50 2PZ 0.15280 -0.09557 -0.26911 -0.30574 -0.04699 51 3S -0.02833 0.09210 0.18226 -0.71411 0.46144 52 3PX 0.05606 0.22248 0.05835 0.32173 0.03578 53 3PY -0.15489 -0.23905 -0.39075 -0.49497 -0.03117 54 3PZ 0.00778 -0.34834 -0.40613 -0.22296 -0.02751 55 4XX -0.14629 0.00326 0.12402 0.08252 -0.70256 56 4YY -0.05024 0.12410 0.43563 0.37143 -0.84218 57 4ZZ 0.17056 -0.25479 -0.48375 -0.60826 -0.79714 58 4XY 0.02536 -0.26014 -0.25791 -0.15902 0.16535 59 4XZ -0.15833 -0.03371 0.06461 0.13712 0.07487 60 4YZ 0.05011 0.15778 0.07576 0.01409 -0.05422 61 5 C 1S 0.00000 -0.00002 -0.00002 -0.01621 -0.18540 62 2S 0.00033 -0.00005 0.00008 0.06833 1.05631 63 2PX 0.00104 0.00093 0.00023 0.07332 -0.09495 64 2PY 0.13393 0.07792 0.05018 -0.00093 0.00015 65 2PZ 0.48699 0.44356 0.12735 -0.00299 0.00008 66 3S 0.00167 0.00223 0.00037 0.58877 0.48419 67 3PX 0.00153 0.00066 0.00039 -0.10304 -0.05580 68 3PY 0.17571 0.23107 0.11178 -0.00095 -0.00012 69 3PZ 0.69152 0.57827 0.51130 -0.00376 -0.00058 70 4XX 0.00226 0.00211 0.00048 -0.10405 -0.75539 71 4YY -0.00056 -0.00053 0.00007 -0.09214 -0.59505 72 4ZZ -0.00170 -0.00140 -0.00059 0.14219 -0.82979 73 4XY 0.23024 0.31748 0.05718 -0.00129 -0.00024 74 4XZ 0.75636 0.64815 0.24896 -0.00421 -0.00041 75 4YZ -0.00089 -0.00071 -0.00032 0.12146 -0.10030 76 6 C 1S 0.00495 0.01847 -0.00189 0.00825 -0.19534 77 2S -0.10093 -0.16669 0.07618 0.20216 1.17147 78 2PX -0.00815 -0.07630 -0.17425 0.15051 -0.05510 79 2PY 0.01516 -0.16523 -0.20611 0.11527 -0.09714 80 2PZ 0.15308 -0.09671 -0.27004 0.30544 0.04687 81 3S 0.02253 -0.09743 -0.18259 -0.71398 0.46250 82 3PX -0.05572 -0.22272 -0.05856 0.32183 0.03580 83 3PY -0.15308 -0.23715 -0.38953 0.49453 0.03138 84 3PZ 0.00654 -0.35088 -0.40767 0.22481 0.02786 85 4XX 0.14615 -0.00413 -0.12518 0.08197 -0.70387 86 4YY 0.05082 -0.12450 -0.43527 0.37103 -0.84317 87 4ZZ -0.17115 0.25533 0.48388 -0.60765 -0.79916 88 4XY 0.02461 -0.26153 -0.25783 0.15930 -0.16515 89 4XZ -0.15856 -0.03478 0.06363 -0.13510 -0.07513 90 4YZ -0.04963 -0.15930 -0.07817 0.01720 -0.05420 91 7 H 1S 0.00216 -0.27970 0.37976 0.26789 0.19090 92 2S 0.06219 -0.27867 0.33008 0.30169 -0.13533 93 3PX 0.02506 -0.18551 0.27593 0.19502 0.10473 94 3PY -0.01877 -0.33008 0.38927 0.28961 0.16561 95 3PZ 0.03040 -0.01345 -0.06451 -0.09055 -0.05704 96 8 H 1S -0.48376 0.41834 -0.17990 0.09774 0.14898 97 2S -0.42988 0.34072 -0.21426 0.08438 -0.11010 98 3PX -0.42215 0.33714 -0.12144 0.12693 0.06293 99 3PY -0.14383 0.11588 -0.05647 -0.02239 0.04077 100 3PZ 0.45859 -0.40910 0.13299 -0.07507 -0.12729 101 9 H 1S 0.48553 -0.41736 0.17999 0.09609 0.14915 102 2S 0.43181 -0.33971 0.21412 0.08286 -0.10972 103 3PX 0.42437 -0.33579 0.12171 0.12556 0.06305 104 3PY -0.14382 0.11609 -0.05642 0.02276 -0.04078 105 3PZ 0.46052 -0.40815 0.13289 0.07365 0.12735 106 10 H 1S 0.14074 -0.14704 -0.35005 0.45490 0.14198 107 2S 0.11329 -0.17135 -0.27747 0.37414 -0.14349 108 3PX 0.03034 -0.02225 -0.05156 0.04133 0.03576 109 3PY -0.04493 -0.05075 0.01753 -0.06650 0.01598 110 3PZ 0.26046 -0.13174 -0.46171 0.56496 0.10493 111 11 H 1S -0.14322 -0.14885 0.34979 -0.45484 0.14188 112 2S -0.11523 -0.17286 0.27713 -0.37411 -0.14349 113 3PX 0.03118 0.02239 -0.05146 0.04136 -0.03572 114 3PY 0.04476 -0.05067 -0.01707 0.06619 0.01612 115 3PZ 0.26359 0.13380 -0.46143 0.56497 -0.10481 116 12 H 1S -0.14000 0.14667 0.34959 0.45561 0.14166 117 2S -0.11254 0.17097 0.27684 0.37448 -0.14350 118 3PX -0.03096 0.02162 0.05192 0.04211 0.03576 119 3PY -0.04408 -0.05097 0.01651 0.06573 -0.01625 120 3PZ 0.25963 -0.13088 -0.46099 -0.56632 -0.10448 121 13 H 1S 0.00015 -0.28048 -0.37957 -0.26741 0.19096 122 2S -0.06004 -0.27982 -0.32991 -0.30142 -0.13514 123 3PX 0.02368 0.18602 0.27572 0.19448 -0.10471 124 3PY 0.02157 -0.33107 -0.38928 -0.28920 0.16576 125 3PZ 0.03068 0.01353 -0.06412 -0.09032 0.05689 126 14 H 1S 0.48443 0.41752 0.17991 -0.09983 0.14885 127 2S 0.43048 0.34001 0.21425 -0.08600 -0.11020 128 3PX -0.42227 -0.33542 -0.12110 0.12852 -0.06261 129 3PY 0.14415 0.11625 0.05660 0.02168 0.04084 130 3PZ 0.45997 0.40894 0.13322 -0.07735 0.12731 131 15 H 1S -0.48489 -0.41813 -0.17996 -0.09400 0.14928 132 2S -0.43124 -0.34037 -0.21412 -0.08124 -0.10961 133 3PX 0.42427 0.33745 0.12204 0.12397 -0.06337 134 3PY 0.14351 0.11570 0.05628 -0.02347 -0.04071 135 3PZ 0.45917 0.40826 0.13265 0.07139 -0.12733 136 16 H 1S 0.00048 0.28211 0.37950 -0.26740 0.19099 137 2S 0.06010 0.28070 0.32980 -0.30155 -0.13556 138 3PX -0.02376 -0.18703 -0.27571 0.19491 -0.10471 139 3PY 0.02070 -0.33284 -0.38881 0.28877 -0.16561 140 3PZ 0.03077 0.01252 -0.06509 0.09070 -0.05744 141 17 H 1S 0.00185 0.28289 -0.37932 0.26690 0.19105 142 2S -0.05794 0.28185 -0.32964 0.30126 -0.13538 143 3PX -0.02237 0.18754 -0.27551 0.19436 0.10469 144 3PY -0.02351 -0.33383 0.38883 -0.28833 -0.16576 145 3PZ 0.03105 -0.01260 -0.06470 0.09048 0.05729 146 18 H 1S 0.13754 0.14483 -0.34986 -0.45566 0.14176 147 2S 0.11061 0.16943 -0.27719 -0.37450 -0.14351 148 3PX -0.03012 -0.02148 0.05202 0.04208 -0.03580 149 3PY 0.04425 -0.05107 -0.01697 -0.06604 -0.01610 150 3PZ 0.25651 0.12877 -0.46126 -0.56629 0.10460 146 147 148 149 150 V V V V V Eigenvalues -- 4.45554 4.48667 4.59338 4.70364 4.84630 1 1 C 1S -0.10615 0.26462 -0.24907 0.14856 -0.27001 2 2S 0.22469 -1.22219 1.37506 -0.67102 1.05060 3 2PX -0.04143 -0.01878 -0.01019 0.00723 0.00264 4 2PY -0.01821 0.00580 -0.04659 0.00990 -0.01533 5 2PZ -0.03550 0.06664 -0.03580 0.02335 -0.03958 6 3S 1.09328 -1.22438 1.68263 -1.33746 3.23612 7 3PX 0.45579 -0.05174 0.18876 0.13357 0.46558 8 3PY -0.36384 0.38305 -0.04499 0.40778 -0.68811 9 3PZ -0.13817 -0.02998 -0.16114 0.12569 -0.34479 10 4XX -0.30774 0.88369 -1.04340 0.53235 -1.02582 11 4YY -0.27866 1.04944 -0.99400 0.63890 -1.03415 12 4ZZ -0.35997 1.07946 -1.09080 0.57148 -0.98299 13 4XY 0.09874 -0.09498 0.05084 0.03706 0.04893 14 4XZ 0.02198 0.09264 0.01124 0.07003 0.01537 15 4YZ 0.03890 -0.03263 0.01829 0.03309 0.01589 16 2 C 1S -0.32257 0.00131 0.00028 -0.32427 0.12947 17 2S 1.84844 -0.00741 -0.00129 1.41714 -0.61002 18 2PX 0.08348 -0.00028 -0.00006 0.04607 -0.05613 19 2PY -0.00023 -0.05003 0.03057 0.00000 -0.00001 20 2PZ 0.00009 0.02854 0.02655 -0.00001 -0.00006 21 3S 0.83729 -0.00347 -0.00268 2.87890 -2.35173 22 3PX -0.13987 0.00056 -0.00053 0.66019 -0.56811 23 3PY 0.00152 0.32452 -0.12156 -0.00046 0.00008 24 3PZ 0.00023 -0.02304 -0.09141 -0.00026 0.00014 25 4XX -1.36567 0.00553 0.00107 -1.22668 0.52046 26 4YY -1.16484 0.00486 0.00107 -1.22475 0.57406 27 4ZZ -1.47602 0.00596 0.00113 -1.30314 0.45799 28 4XY -0.00038 -0.07925 0.13558 0.00011 -0.00003 29 4XZ -0.00034 -0.07335 0.00857 0.00007 0.00012 30 4YZ 0.09985 -0.00037 0.00009 0.02850 0.04217 31 3 C 1S -0.10857 -0.26400 0.24870 0.14936 -0.26963 32 2S 0.23602 1.22281 -1.37316 -0.67416 1.04974 33 2PX -0.04116 0.01904 0.01032 0.00733 0.00274 34 2PY 0.01830 0.00579 -0.04651 -0.00982 0.01542 35 2PZ 0.03614 0.06636 -0.03569 -0.02351 0.03950 36 3S 1.10492 1.21388 -1.67978 -1.34385 3.23335 37 3PX 0.45610 0.04725 -0.18890 0.13212 0.46414 38 3PY 0.36739 0.37947 -0.04410 -0.40994 0.68725 39 3PZ 0.13842 -0.03110 -0.16082 -0.12604 0.34564 40 4XX -0.31577 -0.88271 1.04208 0.53526 -1.02481 41 4YY -0.28824 -1.04855 0.99231 0.64198 -1.03281 42 4ZZ -0.36991 -1.07763 1.08932 0.57454 -0.98163 43 4XY -0.09952 -0.09460 0.05092 -0.03694 -0.04896 44 4XZ -0.02107 0.09307 0.01137 -0.07018 -0.01548 45 4YZ 0.03917 0.03223 -0.01817 0.03301 0.01579 46 4 C 1S 0.10620 -0.26476 -0.24903 0.14880 0.27000 47 2S -0.22469 1.22265 1.37505 -0.67177 -1.05084 48 2PX -0.04143 -0.01865 0.01025 -0.00730 0.00264 49 2PY -0.01815 0.00573 0.04646 -0.00978 -0.01524 50 2PZ 0.03554 -0.06670 -0.03580 0.02340 0.03964 51 3S -1.09420 1.22494 1.68152 -1.33881 -3.23562 52 3PX 0.45576 -0.05184 -0.18866 -0.13346 0.46469 53 3PY -0.36446 0.38400 0.04443 -0.40860 -0.68865 54 3PZ 0.13882 0.02929 -0.16107 0.12614 0.34516 55 4XX 0.30771 -0.88431 -1.04325 0.53315 1.02592 56 4YY 0.27889 -1.04999 -0.99393 0.63985 1.03425 57 4ZZ 0.36009 -1.07966 -1.09068 0.57234 0.98303 58 4XY -0.09871 0.09533 0.05092 0.03700 -0.04915 59 4XZ 0.02197 0.09275 -0.01128 -0.07021 0.01538 60 4YZ 0.03897 -0.03262 -0.01817 -0.03307 0.01577 61 5 C 1S 0.32257 -0.00170 0.00025 -0.32427 -0.12947 62 2S -1.84841 0.01043 -0.00175 1.41715 0.61002 63 2PX 0.08348 -0.00056 0.00010 -0.04607 -0.05613 64 2PY -0.00040 -0.05003 -0.03057 0.00018 0.00006 65 2PZ -0.00035 -0.02854 0.02655 0.00026 -0.00003 66 3S -0.83729 0.00295 -0.00107 2.87891 2.35173 67 3PX -0.13986 0.00187 -0.00021 -0.66019 -0.56810 68 3PY 0.00174 0.32452 0.12156 -0.00002 0.00036 69 3PZ 0.00121 0.02304 -0.09141 -0.00061 0.00180 70 4XX 1.36565 -0.00754 0.00132 -1.22669 -0.52046 71 4YY 1.16483 -0.00635 0.00100 -1.22475 -0.57405 72 4ZZ 1.47601 -0.00794 0.00134 -1.30314 -0.45799 73 4XY 0.00031 0.07925 0.13558 0.00010 -0.00013 74 4XZ 0.00005 -0.07335 -0.00857 -0.00008 0.00006 75 4YZ 0.09984 -0.00068 -0.00001 -0.02850 0.04218 76 6 C 1S 0.10852 0.26386 0.24875 0.14912 0.26964 77 2S -0.23603 -1.22236 -1.37317 -0.67342 -1.04950 78 2PX -0.04117 0.01917 -0.01025 -0.00727 0.00274 79 2PY 0.01835 0.00586 0.04664 0.00994 0.01552 80 2PZ -0.03611 -0.06630 -0.03570 -0.02346 -0.03945 81 3S -1.10400 -1.21333 -1.68087 -1.34250 -3.23385 82 3PX 0.45613 0.04714 0.18901 -0.13223 0.46503 83 3PY 0.36675 0.37853 0.04466 0.40911 0.68671 84 3PZ -0.13777 0.03179 -0.16089 -0.12558 -0.34528 85 4XX 0.31579 0.88210 1.04222 0.53446 1.02471 86 4YY 0.28800 1.04800 0.99238 0.64104 1.03270 87 4ZZ 0.36980 1.07744 1.08943 0.57368 0.98160 88 4XY 0.09955 0.09424 0.05083 -0.03700 0.04874 89 4XZ -0.02108 0.09296 -0.01133 0.07000 -0.01548 90 4YZ 0.03910 0.03224 0.01828 -0.03304 0.01591 91 7 H 1S 0.07369 0.18689 -0.09441 -0.04977 0.08761 92 2S 0.09089 -0.00406 0.20382 0.06002 -0.09151 93 3PX 0.04439 0.10695 -0.08084 -0.04996 0.08880 94 3PY 0.05308 0.17433 -0.13192 -0.07223 0.14062 95 3PZ -0.04596 -0.05760 0.03752 0.03559 -0.07432 96 8 H 1S 0.23379 -0.00366 -0.01164 0.08616 0.04089 97 2S -0.24302 0.06073 0.06241 -0.20327 0.10031 98 3PX 0.13851 0.00406 0.01185 0.08005 -0.03001 99 3PY 0.06983 0.00354 -0.02675 0.05603 -0.00590 100 3PZ -0.20156 0.02673 0.00359 -0.18415 0.05269 101 9 H 1S 0.23393 0.00184 0.01157 0.08611 0.04088 102 2S -0.24324 -0.05885 -0.06199 -0.20356 0.10065 103 3PX 0.13854 -0.00518 -0.01198 0.07993 -0.02991 104 3PY -0.06983 0.00406 -0.02660 -0.05611 0.00589 105 3PZ 0.20180 0.02507 0.00334 0.18410 -0.05279 106 10 H 1S 0.02315 -0.12439 -0.11707 -0.01554 0.04514 107 2S 0.09454 0.28792 0.17500 0.05974 0.23409 108 3PX -0.02355 -0.08296 -0.02344 -0.05466 -0.04656 109 3PY -0.06746 -0.06403 -0.01678 -0.00398 -0.05345 110 3PZ -0.05409 -0.15881 -0.18503 -0.09711 -0.13054 111 11 H 1S -0.02437 -0.12383 0.11720 -0.01548 -0.04525 112 2S -0.09200 0.28874 -0.17506 0.05918 -0.23489 113 3PX -0.02276 0.08314 -0.02356 0.05458 -0.04666 114 3PY 0.06694 -0.06490 0.01700 -0.00398 0.05366 115 3PZ -0.05259 0.15901 -0.18525 0.09673 -0.13071 116 12 H 1S 0.02442 0.12374 0.11724 -0.01545 0.04534 117 2S 0.09195 -0.28852 -0.17522 0.05909 0.23495 118 3PX -0.02266 0.08333 0.02375 -0.05467 -0.04674 119 3PY 0.06694 -0.06517 -0.01727 0.00418 0.05377 120 3PZ 0.05262 -0.15894 -0.18515 0.09689 0.13065 121 13 H 1S -0.07206 0.18733 0.09459 -0.04955 -0.08805 122 2S -0.09113 -0.00270 -0.20397 0.06007 0.09093 123 3PX 0.04343 -0.10712 -0.08090 0.04974 0.08891 124 3PY -0.05160 0.17468 0.13221 -0.07201 -0.14104 125 3PZ -0.04540 0.05786 0.03749 -0.03542 -0.07418 126 14 H 1S -0.23370 -0.00136 0.01138 0.08596 -0.04079 127 2S 0.24396 0.05839 -0.06199 -0.20404 -0.09995 128 3PX 0.13794 -0.00550 0.01216 -0.07958 -0.03000 129 3PY -0.06994 0.00425 0.02671 0.05617 0.00589 130 3PZ -0.20198 -0.02482 0.00326 0.18433 0.05275 131 15 H 1S -0.23401 0.00415 -0.01183 0.08631 -0.04098 132 2S 0.24229 -0.06118 0.06241 -0.20279 -0.10101 133 3PX 0.13910 0.00374 -0.01168 -0.08040 -0.02992 134 3PY 0.06972 0.00336 0.02664 -0.05597 -0.00591 135 3PZ 0.20138 -0.02698 0.00366 -0.18393 -0.05273 136 16 H 1S -0.07364 -0.18663 -0.09444 -0.04948 -0.08739 137 2S -0.09081 0.00442 0.20388 0.06024 0.09170 138 3PX 0.04432 0.10675 0.08091 0.04978 0.08872 139 3PY 0.05306 0.17410 0.13185 0.07201 0.14045 140 3PZ 0.04605 0.05783 0.03774 0.03566 0.07456 141 17 H 1S 0.07202 -0.18706 0.09462 -0.04926 0.08782 142 2S 0.09105 0.00307 -0.20403 0.06029 -0.09112 143 3PX 0.04337 -0.10692 0.08098 -0.04956 0.08883 144 3PY -0.05158 0.17444 -0.13214 0.07180 -0.14087 145 3PZ 0.04548 -0.05809 0.03771 -0.03549 0.07443 146 18 H 1S -0.02320 0.12430 -0.11711 -0.01551 -0.04523 147 2S -0.09449 -0.28770 0.17516 0.05965 -0.23415 148 3PX -0.02345 -0.08315 0.02362 0.05475 -0.04664 149 3PY -0.06746 -0.06430 0.01705 0.00418 -0.05356 150 3PZ 0.05411 0.15873 -0.18493 -0.09726 0.13049 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05173 2 2S -0.05494 0.30880 3 2PX -0.00002 0.00075 0.38669 4 2PY -0.00026 -0.00155 -0.00683 0.38977 5 2PZ 0.00014 -0.00344 0.00310 -0.00482 0.39321 6 3S -0.18515 0.27827 0.00891 -0.02232 -0.01237 7 3PX -0.00267 0.00097 0.16692 0.00276 0.00362 8 3PY 0.00610 -0.00369 0.00358 0.16493 -0.00168 9 3PZ 0.00352 -0.00400 -0.00251 0.00229 0.16861 10 4XX -0.01430 -0.00715 0.00646 -0.00033 -0.00974 11 4YY -0.01412 -0.00686 -0.01475 0.00329 -0.00764 12 4ZZ -0.01365 -0.00774 0.00770 -0.00223 0.01872 13 4XY -0.00031 -0.00018 0.00077 -0.01666 -0.00010 14 4XZ 0.00030 -0.00016 -0.00942 -0.00072 0.00889 15 4YZ -0.00046 0.00046 -0.00037 -0.00678 -0.00091 16 2 C 1S 0.01035 -0.01877 0.03300 0.05165 0.01694 17 2S -0.01928 0.02962 -0.06935 -0.10393 -0.03518 18 2PX -0.03830 0.07867 -0.09444 -0.14882 -0.04529 19 2PY -0.04887 0.09910 -0.14035 -0.19600 -0.06538 20 2PZ -0.01414 0.03041 -0.04602 -0.05778 -0.01741 21 3S 0.00701 0.00935 -0.06102 -0.12327 -0.03505 22 3PX -0.00835 0.02681 -0.04271 -0.07165 -0.01297 23 3PY -0.00898 0.02626 -0.07284 -0.08180 -0.03145 24 3PZ -0.00285 0.00826 -0.02512 -0.02664 -0.01000 25 4XX -0.00026 -0.00005 0.00840 -0.00064 -0.00062 26 4YY -0.00367 0.00601 -0.00875 0.00394 -0.00337 27 4ZZ 0.00190 -0.00436 0.00497 0.00510 0.00702 28 4XY -0.00446 0.00843 -0.00115 -0.00908 -0.00480 29 4XZ -0.00137 0.00240 -0.00073 -0.00488 0.00629 30 4YZ -0.00215 0.00396 -0.00469 -0.00381 0.00573 31 3 C 1S -0.00226 0.00512 0.00101 -0.01099 -0.00240 32 2S 0.00512 -0.00902 0.00097 0.02486 0.00959 33 2PX 0.00101 0.00096 0.00797 -0.00820 -0.00422 34 2PY 0.01099 -0.02486 0.00822 0.04817 0.01428 35 2PZ 0.00239 -0.00957 0.00424 0.01426 0.00284 36 3S 0.00369 -0.01736 -0.02963 0.05957 -0.00254 37 3PX -0.00082 0.00066 0.00890 -0.01715 -0.01385 38 3PY 0.00650 -0.01815 0.00054 0.04088 0.00301 39 3PZ 0.00098 -0.00603 0.00035 0.02099 -0.00660 40 4XX 0.00099 -0.00203 0.00232 0.00521 0.00237 41 4YY -0.00157 0.00316 -0.00349 -0.00824 -0.00202 42 4ZZ -0.00017 0.00045 0.00038 0.00022 0.00010 43 4XY -0.00061 0.00142 -0.00161 -0.00293 -0.00113 44 4XZ 0.00013 -0.00037 0.00040 0.00030 0.00057 45 4YZ -0.00020 0.00029 -0.00119 -0.00176 -0.00071 46 4 C 1S -0.00371 0.00580 0.00379 -0.00702 -0.00266 47 2S 0.00580 -0.01482 -0.00811 0.01833 0.00465 48 2PX -0.00377 0.00807 -0.02484 -0.02471 0.00190 49 2PY 0.00703 -0.01834 -0.02474 0.00785 0.00727 50 2PZ -0.00266 0.00465 -0.00188 -0.00728 -0.02129 51 3S 0.01606 -0.02029 -0.02161 0.02214 0.02080 52 3PX -0.00189 0.00047 -0.02640 -0.00272 -0.00493 53 3PY 0.00548 -0.00550 -0.01461 -0.01037 0.00637 54 3PZ -0.00155 0.00243 -0.00687 -0.00531 -0.01646 55 4XX -0.00040 0.00028 0.00088 0.00035 0.00056 56 4YY -0.00069 0.00050 -0.00131 -0.00130 0.00044 57 4ZZ -0.00034 0.00014 0.00057 0.00085 -0.00085 58 4XY 0.00037 -0.00063 -0.00132 0.00028 -0.00054 59 4XZ 0.00034 -0.00057 -0.00007 0.00087 0.00036 60 4YZ -0.00033 0.00061 0.00045 -0.00111 0.00054 61 5 C 1S -0.00252 0.00449 0.01019 -0.00561 0.00075 62 2S 0.00486 -0.01073 -0.02644 0.01067 -0.00042 63 2PX -0.00855 0.02474 0.03846 -0.01104 -0.01252 64 2PY 0.00605 -0.01388 -0.02720 0.01562 0.00378 65 2PZ 0.00347 -0.00673 -0.00695 -0.00333 -0.00226 66 3S 0.00491 -0.01529 -0.04372 0.04578 -0.01748 67 3PX -0.00478 0.01471 0.02142 -0.01686 -0.01372 68 3PY 0.00628 -0.01047 -0.03116 0.02254 -0.00175 69 3PZ 0.00134 -0.00203 0.00501 -0.01476 0.00213 70 4XX -0.00109 0.00188 0.00594 -0.00081 -0.00291 71 4YY 0.00035 -0.00123 -0.00315 -0.00008 0.00086 72 4ZZ -0.00042 0.00050 -0.00012 0.00003 0.00105 73 4XY 0.00091 -0.00192 -0.00499 0.00106 0.00229 74 4XZ 0.00074 -0.00161 -0.00299 0.00112 0.00048 75 4YZ -0.00081 0.00185 0.00466 -0.00042 -0.00164 76 6 C 1S 0.01062 -0.01946 -0.05495 0.00232 0.03325 77 2S -0.01946 0.03021 0.11128 -0.00260 -0.06849 78 2PX 0.05495 -0.11128 -0.23561 -0.00192 0.14446 79 2PY 0.00233 -0.00262 0.00189 0.01119 0.00101 80 2PZ -0.03325 0.06850 0.14446 -0.00100 -0.07862 81 3S 0.00550 0.00876 0.11653 -0.02175 -0.07746 82 3PX 0.00898 -0.02969 -0.10227 -0.01426 0.07354 83 3PY 0.00131 -0.00333 0.00059 0.00998 -0.00380 84 3PZ -0.00724 0.02099 0.06922 -0.00061 -0.03757 85 4XX -0.00457 0.00799 -0.00013 0.00040 -0.00919 86 4YY 0.00234 -0.00526 -0.00941 0.00035 0.00279 87 4ZZ 0.00027 -0.00142 0.00029 0.00014 0.01195 88 4XY 0.00034 -0.00046 -0.00032 -0.01044 0.00035 89 4XZ 0.00452 -0.00849 -0.01011 0.00018 0.00048 90 4YZ -0.00007 0.00006 0.00030 0.00373 0.00015 91 7 H 1S -0.00657 0.01308 -0.01543 -0.02831 -0.00699 92 2S -0.00810 0.01584 -0.01929 -0.04868 -0.01626 93 3PX -0.00020 0.00043 -0.00033 -0.00114 -0.00029 94 3PY 0.00024 -0.00041 0.00028 0.00108 0.00021 95 3PZ 0.00020 -0.00030 0.00049 0.00069 0.00031 96 8 H 1S 0.00838 -0.01956 0.02268 0.02429 -0.01263 97 2S 0.01092 -0.02177 0.04778 0.04923 -0.02254 98 3PX -0.00049 0.00085 -0.00241 -0.00267 -0.00038 99 3PY -0.00065 0.00130 -0.00285 -0.00392 0.00007 100 3PZ -0.00040 0.00090 -0.00106 -0.00133 0.00024 101 9 H 1S 0.00757 -0.02056 0.02522 0.01014 0.02308 102 2S 0.01012 -0.02327 0.04726 0.02026 0.05146 103 3PX -0.00052 0.00087 -0.00231 -0.00260 -0.00121 104 3PY -0.00075 0.00164 -0.00325 -0.00306 -0.00217 105 3PZ -0.00006 0.00004 -0.00056 -0.00107 -0.00082 106 10 H 1S 0.00776 -0.02039 -0.01407 -0.00009 0.03203 107 2S 0.01175 -0.02572 -0.02285 0.00403 0.07522 108 3PX 0.00078 -0.00173 -0.00401 0.00004 0.00365 109 3PY 0.00004 -0.00001 -0.00020 -0.00029 -0.00002 110 3PZ -0.00026 0.00048 0.00251 -0.00005 -0.00215 111 11 H 1S -0.05367 0.10332 0.05344 -0.01168 0.25999 112 2S -0.01006 0.02850 0.05061 -0.01390 0.24732 113 3PX 0.00119 -0.00184 0.00676 -0.00036 -0.00241 114 3PY -0.00037 0.00014 -0.00037 0.00747 -0.00010 115 3PZ 0.00538 -0.00961 -0.00251 0.00004 -0.00636 116 12 H 1S 0.00062 -0.00249 0.00148 0.00479 -0.01111 117 2S -0.00194 0.00233 0.01121 -0.00041 -0.00780 118 3PX 0.00008 0.00003 -0.00048 -0.00039 -0.00027 119 3PY -0.00017 -0.00017 -0.00022 -0.00014 0.00110 120 3PZ -0.00016 0.00043 0.00006 -0.00055 0.00029 121 13 H 1S -0.00228 0.00599 0.00140 -0.00525 0.00363 122 2S -0.00330 0.00997 0.00423 -0.01611 0.00276 123 3PX -0.00012 0.00007 -0.00018 -0.00027 0.00014 124 3PY 0.00014 -0.00010 -0.00012 -0.00010 0.00012 125 3PZ 0.00005 0.00005 -0.00006 -0.00002 -0.00035 126 14 H 1S -0.00694 0.01672 0.03018 -0.00397 -0.01123 127 2S -0.00909 0.02201 0.05466 -0.01467 -0.01126 128 3PX -0.00025 0.00033 0.00101 -0.00013 -0.00049 129 3PY 0.00021 -0.00041 -0.00104 0.00035 0.00063 130 3PZ -0.00010 0.00039 0.00076 -0.00004 -0.00056 131 15 H 1S 0.00172 -0.00085 -0.00100 0.00339 -0.00379 132 2S 0.00074 -0.00062 0.00837 0.00538 0.00698 133 3PX -0.00018 0.00050 0.00110 -0.00027 -0.00053 134 3PY 0.00003 -0.00029 -0.00049 0.00017 0.00044 135 3PZ -0.00003 -0.00013 -0.00030 -0.00008 0.00037 136 16 H 1S 0.00830 -0.01885 -0.02848 -0.01648 0.00667 137 2S 0.01030 -0.02086 -0.05904 -0.03207 0.01208 138 3PX 0.00076 -0.00138 -0.00490 -0.00099 0.00203 139 3PY -0.00014 0.00039 0.00007 0.00003 0.00005 140 3PZ -0.00056 0.00111 0.00292 0.00071 -0.00159 141 17 H 1S -0.05488 0.10635 -0.13600 0.22225 -0.05480 142 2S -0.01303 0.03315 -0.13037 0.21019 -0.05318 143 3PX -0.00285 0.00499 0.00341 0.00605 -0.00119 144 3PY 0.00469 -0.00832 0.00606 -0.00318 0.00188 145 3PZ -0.00118 0.00164 -0.00118 0.00201 0.00720 146 18 H 1S 0.00080 0.00267 -0.00066 0.00112 -0.00150 147 2S -0.00070 0.00420 0.00498 0.00150 -0.00634 148 3PX 0.00007 0.00000 0.00017 0.00009 0.00011 149 3PY 0.00026 -0.00054 0.00040 0.00132 0.00078 150 3PZ 0.00013 -0.00009 0.00002 0.00046 0.00007 6 7 8 9 10 6 3S 0.27468 7 3PX 0.00491 0.07673 8 3PY -0.01463 0.00549 0.07264 9 3PZ -0.01074 -0.00079 0.00166 0.07402 10 4XX -0.00550 0.00254 -0.00022 -0.00415 0.00109 11 4YY -0.00576 -0.00603 0.00165 -0.00278 0.00008 12 4ZZ -0.00617 0.00314 -0.00083 0.00781 -0.00026 13 4XY -0.00014 0.00061 -0.00670 -0.00023 0.00016 14 4XZ -0.00003 -0.00338 -0.00030 0.00360 -0.00037 15 4YZ 0.00091 -0.00013 -0.00272 -0.00047 -0.00005 16 2 C 1S 0.00287 0.00541 0.01162 0.00437 -0.00070 17 2S 0.00901 -0.01793 -0.03176 -0.01164 0.00032 18 2PX 0.08634 -0.04417 -0.05930 -0.01553 -0.00906 19 2PY 0.10555 -0.06406 -0.09545 -0.03664 0.00143 20 2PZ 0.02401 -0.03074 -0.02983 -0.00272 0.00135 21 3S -0.00995 -0.01454 -0.03724 -0.01111 0.00047 22 3PX 0.02955 -0.01951 -0.02745 -0.00395 -0.00415 23 3PY 0.02827 -0.03117 -0.03950 -0.01683 0.00109 24 3PZ 0.00537 -0.01435 -0.01363 -0.00226 0.00086 25 4XX -0.00019 0.00364 -0.00020 -0.00032 0.00013 26 4YY 0.00700 -0.00431 0.00107 -0.00154 -0.00039 27 4ZZ -0.00450 0.00194 0.00198 0.00295 0.00022 28 4XY 0.00892 -0.00114 -0.00450 -0.00233 0.00012 29 4XZ 0.00325 0.00035 -0.00236 0.00196 -0.00021 30 4YZ 0.00367 -0.00232 -0.00148 0.00272 -0.00044 31 3 C 1S 0.00369 -0.00081 -0.00650 -0.00098 0.00099 32 2S -0.01735 0.00065 0.01815 0.00603 -0.00203 33 2PX -0.02961 0.00888 -0.00057 -0.00036 0.00232 34 2PY -0.05953 0.01715 0.04088 0.02099 -0.00522 35 2PZ 0.00257 0.01387 0.00302 -0.00658 -0.00237 36 3S -0.02863 -0.01318 0.03082 0.00194 -0.00254 37 3PX -0.01315 0.00449 -0.00563 -0.00555 0.00134 38 3PY -0.03082 0.00562 0.02510 0.00813 -0.00210 39 3PZ -0.00193 0.00555 0.00813 -0.00589 -0.00105 40 4XX -0.00253 0.00134 0.00210 0.00105 0.00011 41 4YY 0.00507 -0.00166 -0.00394 -0.00129 -0.00016 42 4ZZ -0.00063 0.00006 0.00023 0.00027 0.00018 43 4XY 0.00331 -0.00140 -0.00271 -0.00099 0.00012 44 4XZ -0.00046 0.00082 0.00002 -0.00015 -0.00002 45 4YZ -0.00042 -0.00030 -0.00053 0.00006 -0.00008 46 4 C 1S 0.01606 0.00190 -0.00547 -0.00154 -0.00040 47 2S -0.02030 -0.00049 0.00549 0.00243 0.00028 48 2PX 0.02155 -0.02639 -0.01461 0.00690 -0.00088 49 2PY -0.02217 -0.00276 -0.01039 0.00532 -0.00035 50 2PZ 0.02076 0.00496 -0.00636 -0.01644 0.00056 51 3S -0.02826 -0.00251 0.00737 0.01001 0.00003 52 3PX 0.00247 -0.01880 -0.00263 0.00217 -0.00069 53 3PY -0.00738 -0.00264 -0.00998 0.00395 -0.00058 54 3PZ 0.01000 -0.00215 -0.00395 -0.01003 0.00001 55 4XX 0.00003 0.00069 0.00058 0.00001 -0.00021 56 4YY 0.00075 -0.00191 -0.00082 0.00057 0.00007 57 4ZZ 0.00023 0.00086 0.00054 -0.00056 0.00013 58 4XY -0.00010 -0.00052 -0.00085 -0.00072 0.00013 59 4XZ -0.00208 -0.00025 0.00051 0.00026 0.00000 60 4YZ 0.00046 -0.00018 -0.00053 -0.00006 0.00001 61 5 C 1S 0.00759 0.00815 -0.00399 0.00035 -0.00107 62 2S -0.01090 -0.01718 0.00432 -0.00081 0.00173 63 2PX 0.02076 0.02814 0.01277 -0.01660 -0.00367 64 2PY -0.02418 -0.02319 0.01034 0.00215 0.00392 65 2PZ -0.03299 -0.01666 -0.01160 -0.00449 -0.00069 66 3S -0.00924 -0.02367 0.01516 -0.00943 0.00211 67 3PX 0.01195 0.01425 0.00130 -0.01024 -0.00155 68 3PY -0.01760 -0.01651 0.01184 0.00005 0.00147 69 3PZ -0.01090 -0.00428 -0.01116 -0.00119 -0.00022 70 4XX 0.00169 0.00293 -0.00029 -0.00140 0.00002 71 4YY -0.00158 -0.00197 -0.00035 0.00107 0.00024 72 4ZZ 0.00058 0.00041 0.00041 0.00001 -0.00029 73 4XY -0.00265 -0.00167 0.00014 0.00091 -0.00029 74 4XZ -0.00362 -0.00276 0.00018 0.00035 -0.00007 75 4YZ 0.00178 0.00261 0.00046 -0.00105 0.00002 76 6 C 1S 0.00549 -0.00898 0.00131 0.00724 -0.00457 77 2S 0.00875 0.02969 -0.00332 -0.02098 0.00799 78 2PX -0.11651 -0.10225 -0.00062 0.06921 0.00013 79 2PY -0.02174 0.01424 0.00994 0.00060 0.00040 80 2PZ 0.07745 0.07356 0.00381 -0.03757 0.00920 81 3S -0.00751 0.02908 -0.01100 -0.02435 0.00838 82 3PX -0.02908 -0.04395 -0.00638 0.03372 -0.00066 83 3PY -0.01101 0.00637 0.00521 -0.00220 0.00060 84 3PZ 0.02436 0.03373 0.00220 -0.01768 0.00448 85 4XX 0.00838 0.00066 0.00060 -0.00448 0.00000 86 4YY -0.00464 -0.00331 0.00008 0.00148 0.00013 87 4ZZ -0.00172 -0.00026 -0.00019 0.00483 -0.00072 88 4XY -0.00082 0.00018 -0.00440 0.00023 0.00000 89 4XZ -0.00897 -0.00499 -0.00011 0.00044 -0.00001 90 4YZ -0.00004 0.00073 0.00196 0.00014 -0.00003 91 7 H 1S 0.04251 -0.01483 -0.02335 -0.01192 0.00084 92 2S 0.04710 -0.01643 -0.03399 -0.01544 0.00121 93 3PX 0.00065 -0.00023 -0.00062 -0.00038 0.00006 94 3PY 0.00017 -0.00002 0.00044 -0.00002 -0.00004 95 3PZ -0.00033 0.00051 0.00035 0.00005 -0.00005 96 8 H 1S -0.03596 0.01003 0.01340 -0.00126 0.00476 97 2S -0.03418 0.01775 0.02207 -0.00601 0.00470 98 3PX 0.00040 -0.00099 -0.00093 0.00003 -0.00004 99 3PY 0.00101 -0.00127 -0.00178 -0.00003 0.00005 100 3PZ 0.00165 -0.00085 -0.00088 0.00004 -0.00017 101 9 H 1S -0.02664 0.02257 0.00809 0.00507 0.00284 102 2S -0.02451 0.02978 0.00914 0.01579 0.00188 103 3PX 0.00065 -0.00065 -0.00084 -0.00054 -0.00006 104 3PY 0.00195 -0.00164 -0.00165 -0.00106 0.00000 105 3PZ -0.00056 0.00014 -0.00027 -0.00041 0.00018 106 10 H 1S -0.03533 -0.02098 -0.00386 0.01792 -0.00360 107 2S -0.03807 -0.02031 -0.00118 0.03361 -0.00559 108 3PX -0.00202 -0.00190 -0.00003 0.00179 -0.00004 109 3PY -0.00038 0.00010 -0.00009 -0.00003 0.00000 110 3PZ -0.00036 0.00032 -0.00016 -0.00063 0.00011 111 11 H 1S 0.09069 0.02472 -0.00512 0.10932 -0.00832 112 2S 0.02027 0.02295 -0.00563 0.10350 -0.00704 113 3PX -0.00147 0.00294 -0.00002 -0.00114 0.00023 114 3PY -0.00026 -0.00004 0.00318 0.00006 -0.00002 115 3PZ -0.00879 -0.00116 0.00008 -0.00261 0.00031 116 12 H 1S 0.00407 0.00837 0.00037 -0.00958 0.00083 117 2S 0.00923 0.01214 -0.00020 -0.00734 0.00110 118 3PX 0.00026 -0.00050 -0.00028 -0.00005 0.00000 119 3PY -0.00034 0.00002 -0.00037 0.00048 -0.00003 120 3PZ 0.00040 -0.00027 -0.00014 0.00027 -0.00003 121 13 H 1S 0.00740 -0.00923 0.00402 0.00441 -0.00032 122 2S 0.01252 -0.00880 -0.00034 0.00439 -0.00066 123 3PX 0.00030 -0.00002 -0.00027 0.00014 -0.00005 124 3PY -0.00002 -0.00025 0.00000 0.00015 -0.00002 125 3PZ 0.00034 0.00001 0.00002 -0.00024 0.00000 126 14 H 1S 0.03154 0.02584 0.00959 -0.00864 -0.00053 127 2S 0.03702 0.03813 0.00423 -0.00909 -0.00024 128 3PX -0.00015 0.00036 -0.00012 -0.00034 -0.00003 129 3PY -0.00041 -0.00051 0.00032 0.00020 0.00002 130 3PZ 0.00038 0.00050 0.00030 -0.00045 -0.00002 131 15 H 1S -0.01947 -0.00753 0.00370 -0.00765 -0.00101 132 2S -0.02133 -0.00278 0.00486 -0.00176 -0.00187 133 3PX 0.00096 0.00093 0.00013 -0.00022 -0.00005 134 3PY -0.00029 -0.00027 0.00015 0.00029 0.00009 135 3PZ 0.00008 -0.00010 -0.00036 0.00037 -0.00002 136 16 H 1S -0.03629 -0.01019 -0.00488 0.00841 0.00431 137 2S -0.03144 -0.01910 -0.01140 0.00915 0.00213 138 3PX -0.00083 -0.00211 -0.00047 0.00078 -0.00016 139 3PY 0.00128 0.00041 -0.00002 -0.00030 -0.00026 140 3PZ 0.00153 0.00153 0.00039 -0.00083 0.00013 141 17 H 1S 0.08542 -0.05607 0.09076 -0.01993 -0.00351 142 2S 0.01759 -0.05429 0.08634 -0.01786 -0.00195 143 3PX 0.00431 0.00159 0.00261 -0.00049 -0.00005 144 3PY -0.00745 0.00255 -0.00111 0.00081 0.00021 145 3PZ 0.00123 -0.00047 0.00082 0.00313 -0.00024 146 18 H 1S -0.01298 -0.00676 0.00591 0.00542 0.00120 147 2S -0.00865 -0.00284 0.00485 0.00234 0.00173 148 3PX -0.00048 0.00024 0.00006 0.00007 0.00003 149 3PY -0.00122 0.00041 0.00096 0.00060 -0.00013 150 3PZ -0.00072 -0.00015 0.00050 0.00023 0.00000 11 12 13 14 15 11 4YY 0.00132 12 4ZZ -0.00056 0.00174 13 4XY -0.00016 0.00008 0.00116 14 4XZ 0.00016 0.00020 0.00001 0.00070 15 4YZ -0.00003 0.00004 0.00017 0.00013 0.00030 16 2 C 1S -0.00321 0.00191 -0.00480 -0.00125 -0.00205 17 2S 0.00547 -0.00453 0.00894 0.00241 0.00381 18 2PX 0.00797 -0.00552 0.00176 0.00116 0.00441 19 2PY -0.00388 -0.00507 0.00928 0.00439 0.00364 20 2PZ 0.00399 -0.00713 0.00435 -0.00642 -0.00591 21 3S 0.00577 -0.00431 0.01020 0.00242 0.00387 22 3PX 0.00349 -0.00172 0.00152 0.00069 0.00191 23 3PY -0.00071 -0.00261 0.00425 0.00232 0.00139 24 3PZ 0.00196 -0.00330 0.00228 -0.00250 -0.00258 25 4XX -0.00035 0.00016 -0.00006 -0.00023 -0.00002 26 4YY 0.00042 -0.00048 -0.00044 0.00010 -0.00003 27 4ZZ -0.00047 0.00057 -0.00014 0.00000 -0.00022 28 4XY -0.00028 -0.00042 0.00044 -0.00020 0.00000 29 4XZ -0.00051 0.00051 0.00016 0.00058 0.00038 30 4YZ 0.00012 0.00010 0.00005 0.00023 0.00009 31 3 C 1S -0.00157 -0.00017 0.00061 -0.00013 -0.00020 32 2S 0.00316 0.00045 -0.00142 0.00037 0.00029 33 2PX -0.00349 0.00037 0.00161 -0.00040 -0.00119 34 2PY 0.00824 -0.00021 -0.00292 0.00030 0.00176 35 2PZ 0.00202 -0.00010 -0.00113 0.00057 0.00071 36 3S 0.00507 -0.00062 -0.00332 0.00046 -0.00042 37 3PX -0.00166 0.00006 0.00140 -0.00082 -0.00030 38 3PY 0.00394 -0.00022 -0.00271 0.00002 0.00053 39 3PZ 0.00129 -0.00027 -0.00099 -0.00015 -0.00006 40 4XX -0.00016 0.00018 -0.00012 0.00002 -0.00008 41 4YY 0.00006 -0.00015 0.00028 0.00015 0.00029 42 4ZZ -0.00015 -0.00002 0.00008 -0.00014 -0.00021 43 4XY -0.00028 -0.00008 0.00002 -0.00006 -0.00011 44 4XZ -0.00015 0.00014 -0.00006 0.00016 0.00009 45 4YZ 0.00029 -0.00021 0.00011 -0.00009 -0.00003 46 4 C 1S -0.00068 -0.00034 0.00037 -0.00034 0.00033 47 2S 0.00050 0.00014 -0.00063 0.00057 -0.00061 48 2PX 0.00132 -0.00057 0.00132 -0.00007 0.00045 49 2PY 0.00130 -0.00085 -0.00028 0.00087 -0.00111 50 2PZ 0.00044 -0.00085 -0.00055 -0.00035 -0.00054 51 3S 0.00074 0.00023 -0.00010 0.00209 -0.00045 52 3PX 0.00191 -0.00086 0.00052 -0.00025 -0.00018 53 3PY 0.00082 -0.00054 0.00084 0.00051 -0.00052 54 3PZ 0.00057 -0.00055 -0.00072 -0.00026 0.00006 55 4XX 0.00007 0.00013 0.00013 0.00000 -0.00001 56 4YY 0.00005 -0.00010 -0.00016 0.00001 0.00013 57 4ZZ -0.00010 0.00001 0.00002 -0.00005 -0.00010 58 4XY -0.00016 0.00002 0.00007 0.00005 -0.00012 59 4XZ -0.00001 0.00005 -0.00005 0.00001 0.00000 60 4YZ -0.00013 0.00010 0.00012 0.00000 -0.00002 61 5 C 1S -0.00078 0.00061 0.00149 -0.00029 -0.00021 62 2S 0.00161 -0.00175 -0.00307 0.00081 0.00039 63 2PX -0.00145 0.00367 0.00591 -0.00059 -0.00130 64 2PY 0.00142 -0.00263 -0.00596 0.00057 0.00174 65 2PZ -0.00002 0.00099 0.00055 0.00018 -0.00068 66 3S 0.00231 -0.00304 -0.00501 0.00110 -0.00013 67 3PX -0.00044 0.00109 0.00311 -0.00057 -0.00026 68 3PY 0.00195 -0.00205 -0.00323 0.00080 0.00040 69 3PZ -0.00076 0.00100 0.00089 -0.00003 -0.00006 70 4XX -0.00022 0.00002 0.00002 -0.00021 0.00002 71 4YY 0.00015 -0.00022 0.00007 0.00006 0.00001 72 4ZZ -0.00006 0.00032 0.00017 0.00000 -0.00007 73 4XY 0.00019 0.00014 0.00015 0.00024 -0.00010 74 4XZ 0.00008 0.00016 -0.00022 -0.00004 0.00004 75 4YZ -0.00013 -0.00007 0.00017 -0.00003 -0.00002 76 6 C 1S 0.00234 0.00027 -0.00034 0.00452 0.00007 77 2S -0.00526 -0.00142 0.00046 -0.00849 -0.00006 78 2PX 0.00941 -0.00029 -0.00032 0.01011 0.00031 79 2PY 0.00035 0.00014 0.01044 0.00018 -0.00373 80 2PZ -0.00279 -0.01195 0.00035 -0.00048 0.00016 81 3S -0.00464 -0.00172 0.00083 -0.00897 0.00004 82 3PX 0.00331 0.00026 0.00018 0.00499 0.00073 83 3PY 0.00008 -0.00018 0.00440 -0.00011 -0.00196 84 3PZ -0.00148 -0.00483 0.00023 -0.00044 0.00014 85 4XX 0.00013 -0.00072 0.00000 -0.00001 0.00004 86 4YY 0.00056 -0.00036 0.00004 0.00050 -0.00002 87 4ZZ -0.00036 0.00117 -0.00006 0.00011 -0.00003 88 4XY -0.00004 0.00006 0.00087 0.00005 0.00006 89 4XZ 0.00050 0.00011 -0.00005 0.00018 0.00001 90 4YZ 0.00002 0.00003 0.00006 -0.00001 -0.00012 91 7 H 1S -0.00191 -0.00017 0.00083 0.00045 0.00004 92 2S -0.00237 -0.00063 0.00142 0.00046 0.00057 93 3PX -0.00010 0.00001 0.00006 0.00002 0.00000 94 3PY 0.00008 0.00001 -0.00007 0.00000 0.00000 95 3PZ 0.00003 0.00002 -0.00004 0.00001 0.00001 96 8 H 1S 0.00146 -0.00295 0.00319 -0.00443 -0.00402 97 2S 0.00014 -0.00227 0.00068 -0.00558 -0.00464 98 3PX 0.00025 -0.00019 0.00020 -0.00005 -0.00002 99 3PY -0.00005 -0.00006 0.00026 0.00007 0.00003 100 3PZ -0.00002 0.00002 -0.00013 0.00002 0.00002 101 9 H 1S -0.00476 0.00468 0.00220 0.00465 0.00337 102 2S -0.00672 0.00691 0.00068 0.00416 0.00247 103 3PX 0.00008 -0.00003 0.00015 0.00018 0.00021 104 3PY 0.00002 -0.00018 0.00009 0.00001 0.00001 105 3PZ -0.00004 -0.00005 0.00024 0.00006 0.00005 106 10 H 1S -0.00221 0.00887 -0.00022 -0.00371 -0.00016 107 2S -0.00236 0.01066 -0.00052 -0.00106 -0.00008 108 3PX 0.00012 0.00010 0.00000 0.00013 -0.00001 109 3PY 0.00001 -0.00001 0.00021 0.00001 -0.00006 110 3PZ -0.00017 0.00014 0.00001 -0.00033 0.00000 111 11 H 1S -0.00967 0.01214 0.00024 0.00476 0.00001 112 2S -0.00861 0.01441 0.00052 0.00468 0.00029 113 3PX -0.00019 0.00004 0.00003 -0.00018 0.00001 114 3PY 0.00007 -0.00004 -0.00033 0.00001 -0.00010 115 3PZ 0.00040 -0.00013 0.00001 -0.00009 0.00000 116 12 H 1S 0.00000 -0.00039 -0.00050 -0.00009 -0.00081 117 2S -0.00070 -0.00018 0.00022 -0.00058 -0.00105 118 3PX 0.00002 -0.00001 0.00000 0.00001 0.00001 119 3PY -0.00003 0.00005 0.00002 0.00003 -0.00003 120 3PZ -0.00002 0.00002 0.00003 -0.00001 0.00003 121 13 H 1S 0.00047 0.00021 -0.00018 -0.00018 0.00093 122 2S 0.00085 -0.00022 -0.00046 -0.00034 0.00138 123 3PX 0.00004 -0.00001 0.00003 0.00000 0.00000 124 3PY 0.00002 0.00001 0.00003 0.00000 0.00000 125 3PZ 0.00003 -0.00003 -0.00003 -0.00001 0.00000 126 14 H 1S -0.00082 0.00031 0.00204 -0.00045 -0.00034 127 2S -0.00213 0.00070 0.00310 -0.00092 -0.00044 128 3PX -0.00004 0.00004 0.00006 -0.00003 -0.00002 129 3PY 0.00003 0.00001 -0.00011 0.00004 0.00003 130 3PZ -0.00001 0.00002 0.00007 -0.00001 -0.00002 131 15 H 1S 0.00001 0.00162 0.00020 -0.00002 -0.00040 132 2S -0.00077 0.00312 0.00039 -0.00040 -0.00044 133 3PX -0.00005 0.00004 0.00011 -0.00004 -0.00001 134 3PY 0.00003 -0.00007 -0.00009 0.00004 0.00004 135 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00152 -0.00260 0.00677 0.00050 -0.00155 137 2S 0.00306 -0.00285 0.00679 0.00246 -0.00096 138 3PX 0.00019 0.00001 -0.00014 0.00023 0.00008 139 3PY 0.00000 0.00010 -0.00009 0.00008 0.00002 140 3PZ -0.00004 -0.00021 -0.00008 0.00000 0.00001 141 17 H 1S 0.00638 -0.00921 -0.01050 0.00153 -0.00324 142 2S 0.00804 -0.00796 -0.01055 0.00136 -0.00302 143 3PX -0.00013 -0.00012 -0.00023 -0.00014 -0.00011 144 3PY -0.00010 0.00040 0.00014 -0.00011 0.00003 145 3PZ -0.00010 0.00027 -0.00012 0.00019 -0.00003 146 18 H 1S -0.00024 -0.00009 0.00044 -0.00082 -0.00099 147 2S -0.00074 -0.00036 0.00071 -0.00160 -0.00161 148 3PX -0.00006 0.00000 0.00003 -0.00002 -0.00003 149 3PY 0.00012 0.00007 -0.00009 0.00001 0.00004 150 3PZ 0.00005 0.00001 -0.00001 -0.00001 -0.00001 16 17 18 19 20 16 2 C 1S 2.05155 17 2S -0.05562 0.30970 18 2PX 0.00000 0.00346 0.38869 19 2PY 0.00000 0.00000 0.00000 0.38098 20 2PZ 0.00000 0.00000 0.00000 -0.00744 0.39775 21 3S -0.18174 0.27846 0.03521 -0.00001 0.00000 22 3PX -0.00555 0.00517 0.16957 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.16597 -0.00537 24 3PZ -0.00001 0.00000 0.00000 0.00394 0.16688 25 4XX -0.01441 -0.00680 -0.00107 0.00000 0.00000 26 4YY -0.01454 -0.00704 0.01326 0.00000 0.00000 27 4ZZ -0.01353 -0.00767 -0.01313 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.01277 0.00999 29 4XZ 0.00000 0.00000 0.00001 0.01058 -0.01839 30 4YZ -0.00040 0.00020 0.01018 0.00000 0.00000 31 3 C 1S 0.01035 -0.01928 -0.03829 0.04888 0.01414 32 2S -0.01877 0.02961 0.07865 -0.09913 -0.03039 33 2PX 0.03301 -0.06935 -0.09444 0.14038 0.04599 34 2PY -0.05166 0.10395 0.14881 -0.19607 -0.05775 35 2PZ -0.01692 0.03513 0.04522 -0.06529 -0.01736 36 3S 0.00288 0.00901 0.08629 -0.10557 -0.02402 37 3PX 0.00541 -0.01794 -0.04418 0.06407 0.03071 38 3PY -0.01162 0.03178 0.05932 -0.09547 -0.02982 39 3PZ -0.00436 0.01162 0.01548 -0.03659 -0.00268 40 4XX -0.00070 0.00032 -0.00906 -0.00142 -0.00134 41 4YY -0.00321 0.00547 0.00798 0.00388 -0.00399 42 4ZZ 0.00191 -0.00453 -0.00553 0.00508 0.00712 43 4XY 0.00480 -0.00894 -0.00175 0.00928 0.00435 44 4XZ 0.00125 -0.00240 -0.00116 0.00439 -0.00643 45 4YZ -0.00205 0.00381 0.00440 -0.00364 0.00592 46 4 C 1S -0.00252 0.00487 0.00855 -0.00606 0.00348 47 2S 0.00449 -0.01075 -0.02473 0.01388 -0.00674 48 2PX -0.01019 0.02646 0.03843 -0.02719 0.00697 49 2PY 0.00561 -0.01066 -0.01102 0.01559 0.00334 50 2PZ 0.00076 -0.00043 0.01255 -0.00378 -0.00230 51 3S 0.00761 -0.01093 -0.02079 0.02423 -0.03310 52 3PX -0.00816 0.01719 0.02810 -0.02319 0.01666 53 3PY 0.00399 -0.00432 0.01280 0.01031 0.01155 54 3PZ 0.00034 -0.00082 0.01659 -0.00218 -0.00451 55 4XX -0.00107 0.00173 0.00368 -0.00393 -0.00069 56 4YY -0.00078 0.00161 0.00146 -0.00142 -0.00001 57 4ZZ 0.00061 -0.00176 -0.00368 0.00264 0.00099 58 4XY 0.00149 -0.00307 -0.00591 0.00595 0.00055 59 4XZ 0.00029 -0.00081 -0.00059 0.00056 -0.00019 60 4YZ 0.00021 -0.00040 -0.00130 0.00175 0.00069 61 5 C 1S -0.00126 0.00293 0.00571 0.00001 0.00000 62 2S 0.00293 -0.00315 -0.00798 -0.00002 -0.00001 63 2PX -0.00571 0.00798 0.02186 0.00002 0.00000 64 2PY 0.00002 -0.00004 -0.00005 -0.01271 -0.00256 65 2PZ 0.00001 -0.00001 -0.00003 0.00256 0.00402 66 3S 0.00250 -0.01095 -0.03857 -0.00007 -0.00001 67 3PX -0.00256 0.00802 0.02836 0.00001 -0.00002 68 3PY 0.00002 -0.00003 -0.00007 -0.00729 0.00425 69 3PZ 0.00001 0.00000 -0.00003 0.00777 -0.00178 70 4XX 0.00012 -0.00047 -0.00086 0.00000 0.00000 71 4YY -0.00024 0.00119 0.00130 0.00000 0.00000 72 4ZZ 0.00017 -0.00006 0.00019 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00171 -0.00030 74 4XZ 0.00000 0.00000 0.00000 -0.00093 0.00030 75 4YZ -0.00011 0.00007 -0.00019 0.00000 0.00000 76 6 C 1S -0.00252 0.00486 0.00856 0.00605 -0.00347 77 2S 0.00449 -0.01074 -0.02474 -0.01387 0.00672 78 2PX -0.01019 0.02645 0.03847 0.02720 -0.00693 79 2PY -0.00561 0.01066 0.01104 0.01560 0.00335 80 2PZ -0.00076 0.00044 -0.01252 -0.00375 -0.00229 81 3S 0.00760 -0.01090 -0.02079 -0.02421 0.03307 82 3PX -0.00816 0.01719 0.02817 0.02319 -0.01664 83 3PY -0.00399 0.00431 -0.01276 0.01032 0.01159 84 3PZ -0.00036 0.00082 -0.01661 -0.00211 -0.00449 85 4XX -0.00107 0.00173 0.00368 0.00393 0.00069 86 4YY -0.00078 0.00161 0.00145 0.00142 0.00001 87 4ZZ 0.00061 -0.00175 -0.00368 -0.00263 -0.00099 88 4XY -0.00149 0.00307 0.00591 0.00595 0.00056 89 4XZ -0.00030 0.00081 0.00060 0.00058 -0.00018 90 4YZ 0.00021 -0.00039 -0.00129 -0.00174 -0.00069 91 7 H 1S 0.00861 -0.01904 -0.00309 0.03411 -0.00189 92 2S 0.01027 -0.02034 -0.00748 0.06661 -0.00235 93 3PX 0.00059 -0.00125 -0.00127 0.00331 0.00007 94 3PY -0.00060 0.00111 0.00198 -0.00430 -0.00080 95 3PZ -0.00032 0.00062 0.00063 -0.00157 -0.00056 96 8 H 1S -0.05435 0.10499 -0.15294 -0.06469 0.20830 97 2S -0.01105 0.03026 -0.14446 -0.06466 0.19861 98 3PX -0.00315 0.00593 0.00210 -0.00213 0.00672 99 3PY -0.00134 0.00229 -0.00210 0.00623 0.00237 100 3PZ 0.00435 -0.00749 0.00679 0.00237 -0.00072 101 9 H 1S -0.05435 0.10500 -0.15291 0.06472 -0.20832 102 2S -0.01106 0.03028 -0.14441 0.06469 -0.19862 103 3PX -0.00315 0.00593 0.00210 0.00213 -0.00672 104 3PY 0.00134 -0.00229 0.00210 0.00623 0.00237 105 3PZ -0.00435 0.00749 -0.00679 0.00237 -0.00072 106 10 H 1S 0.00490 -0.01081 -0.01430 -0.01278 0.00060 107 2S 0.00557 -0.01175 -0.02354 -0.01436 -0.01599 108 3PX 0.00009 0.00009 0.00064 0.00005 0.00058 109 3PY -0.00006 0.00023 0.00073 0.00058 0.00010 110 3PZ 0.00025 -0.00045 -0.00070 -0.00040 0.00005 111 11 H 1S 0.00777 -0.02023 -0.01490 -0.01682 -0.02894 112 2S 0.01113 -0.02454 -0.03888 -0.02582 -0.05845 113 3PX 0.00045 -0.00099 -0.00206 -0.00209 -0.00167 114 3PY 0.00067 -0.00144 -0.00257 -0.00370 -0.00227 115 3PZ 0.00005 0.00000 -0.00111 -0.00115 -0.00025 116 12 H 1S 0.00492 -0.01085 -0.01433 0.01283 -0.00061 117 2S 0.00559 -0.01179 -0.02360 0.01447 0.01598 118 3PX 0.00009 0.00008 0.00064 -0.00005 -0.00058 119 3PY 0.00006 -0.00023 -0.00073 0.00058 0.00010 120 3PZ -0.00025 0.00045 0.00070 -0.00040 0.00005 121 13 H 1S -0.00794 0.01732 0.02371 -0.02721 -0.00389 122 2S -0.00965 0.02284 0.04854 -0.04074 0.00033 123 3PX -0.00033 0.00058 0.00122 -0.00108 -0.00011 124 3PY -0.00004 0.00018 0.00023 -0.00024 -0.00014 125 3PZ -0.00009 0.00022 0.00077 -0.00073 -0.00013 126 14 H 1S -0.00034 -0.00020 0.00152 0.00234 -0.00195 127 2S 0.00012 -0.00236 -0.00420 0.00689 -0.00101 128 3PX -0.00015 0.00008 0.00015 -0.00013 -0.00002 129 3PY 0.00003 -0.00010 -0.00003 -0.00009 -0.00025 130 3PZ -0.00009 0.00001 0.00009 0.00006 0.00000 131 15 H 1S -0.00033 -0.00021 0.00149 -0.00233 0.00194 132 2S 0.00012 -0.00238 -0.00423 -0.00683 0.00103 133 3PX -0.00015 0.00008 0.00015 0.00013 0.00002 134 3PY -0.00003 0.00010 0.00003 -0.00009 -0.00025 135 3PZ 0.00009 -0.00001 -0.00008 0.00006 0.00001 136 16 H 1S -0.00795 0.01733 0.02373 0.02721 0.00390 137 2S -0.00966 0.02285 0.04855 0.04073 -0.00032 138 3PX -0.00033 0.00058 0.00122 0.00108 0.00011 139 3PY 0.00003 -0.00018 -0.00023 -0.00024 -0.00014 140 3PZ 0.00009 -0.00023 -0.00078 -0.00073 -0.00013 141 17 H 1S 0.00861 -0.01904 -0.00311 -0.03410 0.00190 142 2S 0.01027 -0.02035 -0.00752 -0.06659 0.00236 143 3PX 0.00059 -0.00125 -0.00127 -0.00331 -0.00007 144 3PY 0.00060 -0.00111 -0.00198 -0.00430 -0.00080 145 3PZ 0.00032 -0.00063 -0.00063 -0.00157 -0.00056 146 18 H 1S 0.00777 -0.02023 -0.01492 0.01680 0.02893 147 2S 0.01113 -0.02454 -0.03892 0.02582 0.05844 148 3PX 0.00045 -0.00099 -0.00206 0.00209 0.00166 149 3PY -0.00067 0.00144 0.00257 -0.00370 -0.00227 150 3PZ -0.00005 0.00000 0.00111 -0.00115 -0.00025 21 22 23 24 25 21 3S 0.27824 22 3PX 0.02310 0.07625 23 3PY 0.00000 0.00000 0.07696 24 3PZ 0.00000 0.00000 0.00314 0.07153 25 4XX -0.00496 -0.00062 0.00000 0.00000 0.00058 26 4YY -0.00569 0.00523 0.00000 0.00000 -0.00007 27 4ZZ -0.00654 -0.00542 0.00000 0.00000 0.00031 28 4XY 0.00000 0.00000 0.00463 0.00409 0.00000 29 4XZ 0.00000 0.00000 0.00449 -0.00758 0.00000 30 4YZ 0.00070 0.00460 0.00000 0.00000 -0.00015 31 3 C 1S 0.00702 -0.00834 0.00898 0.00285 -0.00026 32 2S 0.00932 0.02679 -0.02628 -0.00826 -0.00005 33 2PX -0.06107 -0.04271 0.07284 0.02512 0.00840 34 2PY 0.12327 0.07165 -0.08183 -0.02664 0.00064 35 2PZ 0.03502 0.01295 -0.03140 -0.00996 0.00061 36 3S -0.01000 0.02952 -0.02829 -0.00538 -0.00019 37 3PX -0.01458 -0.01952 0.03117 0.01435 0.00364 38 3PY 0.03726 0.02746 -0.03950 -0.01363 0.00020 39 3PZ 0.01110 0.00394 -0.01680 -0.00223 0.00032 40 4XX 0.00046 -0.00416 -0.00109 -0.00086 0.00013 41 4YY 0.00578 0.00350 0.00071 -0.00196 -0.00035 42 4ZZ -0.00431 -0.00172 0.00261 0.00330 0.00016 43 4XY -0.01020 -0.00152 0.00426 0.00228 0.00006 44 4XZ -0.00241 -0.00068 0.00232 -0.00251 0.00023 45 4YZ 0.00386 0.00191 -0.00139 0.00258 -0.00002 46 4 C 1S 0.00493 0.00479 -0.00628 0.00135 -0.00109 47 2S -0.01530 -0.01470 0.01047 -0.00203 0.00188 48 2PX 0.04373 0.02137 -0.03114 -0.00504 -0.00595 49 2PY -0.04573 -0.01683 0.02249 0.01477 0.00081 50 2PZ -0.01743 0.01378 0.00174 0.00210 -0.00292 51 3S -0.00927 -0.01194 0.01762 -0.01094 0.00170 52 3PX 0.02367 0.01421 -0.01649 0.00427 -0.00293 53 3PY -0.01514 0.00132 0.01181 0.01114 0.00029 54 3PZ -0.00943 0.01025 -0.00006 -0.00121 -0.00140 55 4XX 0.00212 0.00156 -0.00148 -0.00022 0.00002 56 4YY 0.00231 0.00044 -0.00195 -0.00076 -0.00022 57 4ZZ -0.00305 -0.00109 0.00206 0.00100 0.00002 58 4XY -0.00501 -0.00311 0.00322 0.00089 0.00002 59 4XZ -0.00110 -0.00057 0.00079 0.00002 0.00021 60 4YZ 0.00012 -0.00026 0.00041 0.00006 -0.00002 61 5 C 1S 0.00250 0.00256 0.00001 0.00001 0.00012 62 2S -0.01095 -0.00802 -0.00002 -0.00001 -0.00047 63 2PX 0.03857 0.02836 0.00001 0.00002 0.00086 64 2PY -0.00008 -0.00002 -0.00729 -0.00777 0.00000 65 2PZ -0.00011 -0.00005 -0.00425 -0.00178 0.00000 66 3S -0.02780 -0.02454 -0.00004 -0.00001 -0.00113 67 3PX 0.02454 0.02058 0.00000 0.00000 0.00062 68 3PY -0.00007 -0.00003 -0.00147 -0.00030 0.00000 69 3PZ -0.00005 -0.00003 0.00030 -0.00226 0.00000 70 4XX -0.00113 -0.00062 0.00000 0.00000 0.00027 71 4YY 0.00227 0.00041 0.00000 0.00000 -0.00019 72 4ZZ 0.00021 0.00090 0.00000 0.00000 -0.00003 73 4XY 0.00000 0.00000 0.00131 0.00025 0.00000 74 4XZ 0.00000 0.00000 -0.00106 -0.00050 0.00000 75 4YZ 0.00136 0.00012 0.00000 0.00000 0.00018 76 6 C 1S 0.00492 0.00479 0.00628 -0.00135 -0.00109 77 2S -0.01527 -0.01470 -0.01046 0.00202 0.00188 78 2PX 0.04372 0.02141 0.03116 0.00503 -0.00595 79 2PY 0.04568 0.01683 0.02250 0.01479 -0.00081 80 2PZ 0.01756 -0.01374 0.00179 0.00211 0.00291 81 3S -0.00920 -0.01194 -0.01762 0.01092 0.00170 82 3PX 0.02369 0.01425 0.01651 -0.00427 -0.00293 83 3PY 0.01511 -0.00131 0.01183 0.01117 -0.00029 84 3PZ 0.00946 -0.01025 -0.00002 -0.00119 0.00140 85 4XX 0.00212 0.00156 0.00148 0.00022 0.00003 86 4YY 0.00231 0.00044 0.00195 0.00076 -0.00022 87 4ZZ -0.00305 -0.00109 -0.00205 -0.00100 0.00002 88 4XY 0.00501 0.00311 0.00323 0.00089 -0.00002 89 4XZ 0.00110 0.00057 0.00080 0.00003 -0.00021 90 4YZ 0.00014 -0.00026 -0.00040 -0.00005 -0.00002 91 7 H 1S -0.04064 -0.00919 0.01488 0.00052 -0.00316 92 2S -0.03714 -0.01020 0.02525 -0.00038 -0.00295 93 3PX -0.00177 -0.00077 0.00177 0.00019 0.00006 94 3PY 0.00018 0.00057 -0.00164 -0.00031 -0.00013 95 3PZ 0.00095 0.00025 -0.00082 -0.00034 0.00005 96 8 H 1S 0.08452 -0.06526 -0.02923 0.08622 -0.00117 97 2S 0.01490 -0.06234 -0.02931 0.08192 0.00061 98 3PX 0.00558 0.00101 -0.00096 0.00278 -0.00014 99 3PY 0.00199 -0.00083 0.00275 0.00112 -0.00003 100 3PZ -0.00632 0.00290 0.00104 -0.00026 0.00011 101 9 H 1S 0.08453 -0.06525 0.02923 -0.08622 -0.00117 102 2S 0.01492 -0.06232 0.02932 -0.08192 0.00061 103 3PX 0.00558 0.00101 0.00096 -0.00278 -0.00014 104 3PY -0.00199 0.00083 0.00275 0.00112 0.00003 105 3PZ 0.00632 -0.00290 0.00104 -0.00026 -0.00011 106 10 H 1S -0.02647 -0.00248 -0.01319 -0.00404 -0.00024 107 2S -0.02599 -0.00518 -0.01358 -0.01151 -0.00029 108 3PX 0.00025 0.00038 0.00029 0.00036 -0.00010 109 3PY 0.00096 0.00052 0.00051 0.00029 -0.00002 110 3PZ -0.00095 -0.00032 -0.00048 -0.00010 0.00005 111 11 H 1S -0.02773 -0.00432 -0.01757 -0.01655 0.00071 112 2S -0.02926 -0.01230 -0.01780 -0.02792 0.00075 113 3PX -0.00068 -0.00092 -0.00097 -0.00074 0.00015 114 3PY -0.00182 -0.00129 -0.00160 -0.00104 -0.00002 115 3PZ 0.00062 -0.00032 0.00016 0.00012 -0.00004 116 12 H 1S -0.02649 -0.00248 0.01323 0.00406 -0.00024 117 2S -0.02599 -0.00519 0.01364 0.01153 -0.00029 118 3PX 0.00025 0.00038 -0.00029 -0.00036 -0.00010 119 3PY -0.00096 -0.00052 0.00051 0.00029 0.00002 120 3PZ 0.00095 0.00033 -0.00048 -0.00010 -0.00005 121 13 H 1S 0.04357 0.01567 -0.02655 -0.01270 -0.00151 122 2S 0.04920 0.02624 -0.03333 -0.01128 -0.00179 123 3PX 0.00030 0.00050 -0.00045 0.00010 -0.00008 124 3PY 0.00076 0.00015 -0.00040 -0.00026 -0.00003 125 3PZ 0.00014 0.00053 -0.00035 -0.00009 -0.00007 126 14 H 1S 0.00749 0.00603 0.00480 0.00276 0.00059 127 2S 0.00495 0.00407 0.00741 0.00385 0.00117 128 3PX 0.00033 0.00021 -0.00015 -0.00010 0.00003 129 3PY -0.00020 0.00007 0.00001 -0.00018 -0.00001 130 3PZ 0.00042 0.00024 0.00005 0.00006 0.00003 131 15 H 1S 0.00740 0.00601 -0.00478 -0.00274 0.00059 132 2S 0.00484 0.00405 -0.00737 -0.00381 0.00118 133 3PX 0.00033 0.00021 0.00015 0.00010 0.00003 134 3PY 0.00020 -0.00007 0.00001 -0.00018 0.00001 135 3PZ -0.00042 -0.00024 0.00005 0.00006 -0.00003 136 16 H 1S 0.04359 0.01567 0.02657 0.01271 -0.00151 137 2S 0.04922 0.02624 0.03335 0.01128 -0.00179 138 3PX 0.00030 0.00050 0.00045 -0.00010 -0.00008 139 3PY -0.00076 -0.00015 -0.00040 -0.00026 0.00003 140 3PZ -0.00014 -0.00054 -0.00035 -0.00009 0.00007 141 17 H 1S -0.04066 -0.00919 -0.01487 -0.00052 -0.00316 142 2S -0.03718 -0.01022 -0.02523 0.00039 -0.00295 143 3PX -0.00177 -0.00077 -0.00177 -0.00019 0.00006 144 3PY -0.00018 -0.00057 -0.00164 -0.00031 0.00013 145 3PZ -0.00095 -0.00025 -0.00082 -0.00034 -0.00005 146 18 H 1S -0.02775 -0.00433 0.01757 0.01654 0.00072 147 2S -0.02926 -0.01231 0.01779 0.02792 0.00076 148 3PX -0.00068 -0.00092 0.00097 0.00074 0.00015 149 3PY 0.00182 0.00129 -0.00160 -0.00104 0.00002 150 3PZ -0.00063 0.00032 0.00016 0.00012 0.00004 26 27 28 29 30 26 4YY 0.00136 27 4ZZ -0.00033 0.00089 28 4XY 0.00000 0.00000 0.00097 29 4XZ 0.00000 0.00000 -0.00014 0.00144 30 4YZ 0.00039 -0.00019 0.00000 0.00000 0.00056 31 3 C 1S -0.00367 0.00190 0.00446 0.00137 -0.00215 32 2S 0.00602 -0.00436 -0.00843 -0.00239 0.00395 33 2PX -0.00876 0.00498 0.00114 0.00073 -0.00469 34 2PY -0.00394 -0.00511 -0.00909 -0.00487 0.00381 35 2PZ 0.00337 -0.00702 -0.00480 0.00630 -0.00574 36 3S 0.00700 -0.00450 -0.00892 -0.00325 0.00366 37 3PX -0.00431 0.00194 0.00114 -0.00035 -0.00232 38 3PY -0.00106 -0.00198 -0.00450 -0.00236 0.00148 39 3PZ 0.00154 -0.00295 -0.00233 0.00196 -0.00273 40 4XX -0.00039 0.00022 -0.00012 0.00021 -0.00044 41 4YY 0.00042 -0.00047 0.00028 0.00051 0.00012 42 4ZZ -0.00048 0.00057 0.00042 -0.00051 0.00010 43 4XY 0.00044 0.00014 0.00044 0.00016 -0.00005 44 4XZ -0.00010 0.00000 -0.00020 0.00058 -0.00023 45 4YZ -0.00003 -0.00022 0.00000 -0.00038 0.00009 46 4 C 1S 0.00034 -0.00041 0.00091 -0.00074 0.00081 47 2S -0.00123 0.00050 -0.00192 0.00162 -0.00185 48 2PX 0.00314 0.00013 0.00499 -0.00301 0.00466 49 2PY 0.00008 -0.00003 -0.00106 0.00112 -0.00042 50 2PZ 0.00086 0.00105 0.00229 -0.00049 0.00164 51 3S -0.00158 0.00057 -0.00266 0.00363 -0.00177 52 3PX 0.00196 -0.00040 0.00167 -0.00277 0.00260 53 3PY 0.00035 -0.00041 -0.00014 0.00018 0.00045 54 3PZ 0.00107 0.00001 0.00091 -0.00035 0.00105 55 4XX 0.00024 -0.00029 -0.00029 0.00007 -0.00002 56 4YY 0.00015 -0.00006 0.00019 -0.00008 0.00013 57 4ZZ -0.00022 0.00032 0.00014 -0.00016 0.00007 58 4XY 0.00007 0.00017 0.00015 0.00022 -0.00017 59 4XZ -0.00006 0.00000 -0.00024 -0.00004 -0.00003 60 4YZ -0.00001 0.00007 0.00010 0.00004 -0.00002 61 5 C 1S -0.00024 0.00017 0.00000 0.00000 0.00011 62 2S 0.00119 -0.00006 0.00000 0.00000 -0.00007 63 2PX -0.00130 -0.00019 0.00000 0.00000 -0.00019 64 2PY 0.00000 0.00000 -0.00171 -0.00093 0.00000 65 2PZ 0.00000 0.00000 -0.00030 -0.00030 0.00000 66 3S 0.00227 0.00021 0.00000 0.00000 -0.00136 67 3PX -0.00041 -0.00090 0.00000 0.00000 0.00012 68 3PY 0.00000 0.00000 -0.00131 -0.00106 0.00000 69 3PZ 0.00000 0.00000 0.00025 0.00050 0.00000 70 4XX -0.00019 -0.00003 0.00000 0.00000 -0.00018 71 4YY 0.00014 -0.00005 0.00000 0.00000 0.00012 72 4ZZ -0.00005 0.00006 0.00000 0.00000 0.00004 73 4XY 0.00000 0.00000 -0.00016 0.00012 0.00000 74 4XZ 0.00000 0.00000 -0.00012 -0.00011 0.00000 75 4YZ -0.00012 -0.00004 0.00000 0.00000 -0.00010 76 6 C 1S 0.00035 -0.00041 -0.00091 0.00074 0.00080 77 2S -0.00123 0.00050 0.00192 -0.00162 -0.00185 78 2PX 0.00314 0.00013 -0.00499 0.00300 0.00466 79 2PY -0.00008 0.00004 -0.00106 0.00112 0.00042 80 2PZ -0.00086 -0.00105 0.00229 -0.00048 -0.00164 81 3S -0.00158 0.00057 0.00265 -0.00363 -0.00177 82 3PX 0.00197 -0.00040 -0.00167 0.00276 0.00260 83 3PY -0.00035 0.00041 -0.00014 0.00017 -0.00045 84 3PZ -0.00107 -0.00001 0.00091 -0.00035 -0.00105 85 4XX 0.00024 -0.00029 0.00029 -0.00007 -0.00002 86 4YY 0.00015 -0.00006 -0.00019 0.00008 0.00013 87 4ZZ -0.00022 0.00032 -0.00014 0.00016 0.00007 88 4XY -0.00007 -0.00017 0.00015 0.00022 0.00017 89 4XZ 0.00006 0.00000 -0.00024 -0.00004 0.00003 90 4YZ -0.00001 0.00007 -0.00010 -0.00004 -0.00002 91 7 H 1S 0.00826 -0.00182 0.00146 0.00313 0.00050 92 2S 0.00674 -0.00139 0.00353 0.00415 -0.00022 93 3PX 0.00009 0.00001 0.00001 0.00011 -0.00004 94 3PY 0.00033 -0.00016 -0.00021 -0.00005 0.00011 95 3PZ -0.00003 -0.00010 -0.00010 0.00011 -0.00013 96 8 H 1S -0.00796 0.00289 0.00339 -0.01205 -0.00410 97 2S -0.00663 0.00431 0.00340 -0.01242 -0.00393 98 3PX -0.00003 -0.00020 0.00010 -0.00035 0.00007 99 3PY -0.00015 0.00005 0.00025 0.00006 -0.00002 100 3PZ 0.00038 -0.00005 0.00006 0.00010 0.00019 101 9 H 1S -0.00796 0.00289 -0.00339 0.01205 -0.00410 102 2S -0.00663 0.00431 -0.00340 0.01241 -0.00393 103 3PX -0.00003 -0.00020 -0.00010 0.00035 0.00007 104 3PY 0.00015 -0.00005 0.00025 0.00006 0.00002 105 3PZ -0.00038 0.00005 0.00006 0.00010 -0.00019 106 10 H 1S -0.00089 0.00152 -0.00052 -0.00026 -0.00005 107 2S -0.00155 0.00233 -0.00154 0.00110 0.00043 108 3PX 0.00006 0.00003 -0.00008 0.00003 0.00010 109 3PY 0.00003 -0.00003 -0.00001 0.00005 0.00001 110 3PZ -0.00004 0.00002 0.00005 -0.00005 -0.00007 111 11 H 1S -0.00147 0.00380 -0.00055 0.00625 0.00450 112 2S -0.00319 0.00482 -0.00266 0.00686 0.00309 113 3PX -0.00018 0.00007 -0.00004 -0.00002 -0.00014 114 3PY 0.00008 0.00007 -0.00020 -0.00003 -0.00007 115 3PZ -0.00008 0.00000 -0.00017 -0.00018 -0.00019 116 12 H 1S -0.00089 0.00152 0.00051 0.00026 -0.00006 117 2S -0.00155 0.00233 0.00154 -0.00109 0.00043 118 3PX 0.00006 0.00003 0.00008 -0.00003 0.00010 119 3PY -0.00003 0.00003 -0.00001 0.00005 -0.00001 120 3PZ 0.00004 -0.00002 0.00005 -0.00005 0.00007 121 13 H 1S 0.00069 -0.00053 0.00074 -0.00123 0.00127 122 2S 0.00135 -0.00146 0.00081 -0.00185 0.00203 123 3PX 0.00006 -0.00003 0.00003 -0.00003 0.00008 124 3PY 0.00002 0.00000 0.00002 -0.00001 0.00002 125 3PZ 0.00003 0.00001 0.00003 -0.00003 0.00005 126 14 H 1S -0.00043 0.00002 0.00070 0.00039 -0.00039 127 2S -0.00140 0.00048 0.00109 0.00048 -0.00051 128 3PX -0.00004 -0.00001 -0.00001 0.00000 -0.00002 129 3PY 0.00000 0.00001 -0.00005 0.00001 0.00000 130 3PZ -0.00001 -0.00001 0.00001 0.00000 -0.00002 131 15 H 1S -0.00044 0.00002 -0.00070 -0.00038 -0.00039 132 2S -0.00140 0.00048 -0.00109 -0.00048 -0.00051 133 3PX -0.00004 -0.00001 0.00001 0.00000 -0.00002 134 3PY 0.00000 -0.00001 -0.00005 0.00001 0.00000 135 3PZ 0.00001 0.00001 0.00001 0.00000 0.00002 136 16 H 1S 0.00070 -0.00053 -0.00073 0.00122 0.00127 137 2S 0.00136 -0.00146 -0.00081 0.00184 0.00203 138 3PX 0.00006 -0.00003 -0.00003 0.00003 0.00008 139 3PY -0.00002 0.00000 0.00002 -0.00001 -0.00002 140 3PZ -0.00003 -0.00001 0.00003 -0.00003 -0.00005 141 17 H 1S 0.00826 -0.00182 -0.00145 -0.00313 0.00049 142 2S 0.00673 -0.00139 -0.00353 -0.00415 -0.00022 143 3PX 0.00009 0.00001 -0.00001 -0.00011 -0.00004 144 3PY -0.00033 0.00016 -0.00021 -0.00005 -0.00011 145 3PZ 0.00003 0.00010 -0.00010 0.00011 0.00013 146 18 H 1S -0.00148 0.00380 0.00054 -0.00625 0.00450 147 2S -0.00320 0.00482 0.00266 -0.00686 0.00308 148 3PX -0.00018 0.00007 0.00004 0.00002 -0.00014 149 3PY -0.00008 -0.00007 -0.00020 -0.00003 0.00007 150 3PZ 0.00008 0.00000 -0.00018 -0.00018 0.00019 31 32 33 34 35 31 3 C 1S 2.05173 32 2S -0.05494 0.30880 33 2PX -0.00002 0.00074 0.38672 34 2PY 0.00026 0.00155 0.00683 0.38976 35 2PZ -0.00014 0.00344 -0.00311 -0.00481 0.39319 36 3S -0.18515 0.27829 0.00894 0.02233 0.01234 37 3PX -0.00267 0.00097 0.16694 -0.00277 -0.00363 38 3PY -0.00611 0.00370 -0.00357 0.16495 -0.00170 39 3PZ -0.00352 0.00400 0.00250 0.00227 0.16857 40 4XX -0.01430 -0.00715 0.00644 0.00031 0.00972 41 4YY -0.01412 -0.00686 -0.01476 -0.00327 0.00763 42 4ZZ -0.01365 -0.00774 0.00773 0.00223 -0.01870 43 4XY 0.00031 0.00018 -0.00078 -0.01666 -0.00010 44 4XZ -0.00030 0.00016 0.00941 -0.00073 0.00893 45 4YZ -0.00046 0.00046 -0.00037 0.00676 0.00092 46 4 C 1S 0.01062 -0.01946 -0.05492 -0.00230 -0.03330 47 2S -0.01946 0.03021 0.11122 0.00257 0.06860 48 2PX 0.05492 -0.11122 -0.23537 0.00198 -0.14461 49 2PY -0.00230 0.00254 -0.00202 0.01118 0.00097 50 2PZ 0.03330 -0.06859 -0.14460 -0.00098 -0.07886 51 3S 0.00548 0.00874 0.11640 0.02163 0.07762 52 3PX 0.00897 -0.02967 -0.10213 0.01428 -0.07364 53 3PY -0.00130 0.00329 -0.00071 0.00993 -0.00377 54 3PZ 0.00725 -0.02100 -0.06925 -0.00058 -0.03768 55 4XX -0.00456 0.00798 -0.00015 -0.00040 0.00919 56 4YY 0.00234 -0.00526 -0.00941 -0.00034 -0.00280 57 4ZZ 0.00026 -0.00140 0.00031 -0.00014 -0.01195 58 4XY -0.00034 0.00046 0.00032 -0.01043 0.00035 59 4XZ -0.00453 0.00850 0.01011 0.00018 0.00051 60 4YZ -0.00007 0.00006 0.00031 -0.00374 -0.00016 61 5 C 1S -0.00252 0.00449 0.01019 0.00560 -0.00077 62 2S 0.00487 -0.01075 -0.02647 -0.01066 0.00045 63 2PX -0.00856 0.02474 0.03844 0.01102 0.01254 64 2PY -0.00606 0.01388 0.02719 0.01557 0.00375 65 2PZ -0.00348 0.00673 0.00695 -0.00335 -0.00233 66 3S 0.00494 -0.01528 -0.04373 -0.04564 0.01751 67 3PX -0.00479 0.01469 0.02136 0.01680 0.01380 68 3PY -0.00629 0.01046 0.03114 0.02244 -0.00179 69 3PZ -0.00135 0.00202 -0.00507 -0.01480 0.00208 70 4XX -0.00110 0.00188 0.00596 0.00081 0.00292 71 4YY 0.00034 -0.00123 -0.00314 0.00008 -0.00085 72 4ZZ -0.00041 0.00049 -0.00014 -0.00004 -0.00106 73 4XY -0.00091 0.00192 0.00499 0.00106 0.00229 74 4XZ -0.00074 0.00163 0.00302 0.00112 0.00048 75 4YZ -0.00080 0.00185 0.00466 0.00042 0.00164 76 6 C 1S -0.00370 0.00579 0.00377 0.00702 0.00266 77 2S 0.00579 -0.01479 -0.00806 -0.01831 -0.00465 78 2PX -0.00379 0.00809 -0.02478 0.02472 -0.00188 79 2PY -0.00701 0.01830 0.02468 0.00784 0.00730 80 2PZ 0.00266 -0.00465 0.00190 -0.00729 -0.02121 81 3S 0.01603 -0.02029 -0.02155 -0.02214 -0.02078 82 3PX -0.00190 0.00049 -0.02635 0.00276 0.00497 83 3PY -0.00546 0.00551 0.01463 -0.01033 0.00637 84 3PZ 0.00154 -0.00244 0.00691 -0.00536 -0.01640 85 4XX -0.00040 0.00029 0.00089 -0.00035 -0.00055 86 4YY -0.00068 0.00050 -0.00132 0.00129 -0.00043 87 4ZZ -0.00034 0.00014 0.00057 -0.00085 0.00085 88 4XY -0.00037 0.00062 0.00132 0.00027 -0.00055 89 4XZ -0.00034 0.00057 0.00007 0.00087 0.00035 90 4YZ -0.00033 0.00061 0.00044 0.00111 -0.00054 91 7 H 1S -0.05488 0.10636 -0.13611 -0.22222 0.05463 92 2S -0.01304 0.03317 -0.13046 -0.21015 0.05303 93 3PX -0.00285 0.00500 0.00340 -0.00605 0.00118 94 3PY -0.00469 0.00831 -0.00606 -0.00317 0.00188 95 3PZ 0.00118 -0.00164 0.00117 0.00200 0.00721 96 8 H 1S 0.00757 -0.02056 0.02523 -0.01014 -0.02306 97 2S 0.01013 -0.02327 0.04728 -0.02027 -0.05145 98 3PX -0.00052 0.00087 -0.00231 0.00260 0.00121 99 3PY 0.00075 -0.00164 0.00326 -0.00306 -0.00217 100 3PZ 0.00006 -0.00004 0.00056 -0.00107 -0.00082 101 9 H 1S 0.00837 -0.01955 0.02268 -0.02429 0.01264 102 2S 0.01092 -0.02176 0.04779 -0.04923 0.02257 103 3PX -0.00050 0.00085 -0.00241 0.00267 0.00038 104 3PY 0.00065 -0.00130 0.00285 -0.00392 0.00007 105 3PZ 0.00040 -0.00090 0.00106 -0.00133 0.00024 106 10 H 1S 0.00061 -0.00246 0.00150 -0.00478 0.01109 107 2S -0.00196 0.00235 0.01121 0.00039 0.00779 108 3PX 0.00008 0.00003 -0.00048 0.00039 0.00027 109 3PY 0.00017 0.00017 0.00022 -0.00014 0.00110 110 3PZ 0.00016 -0.00042 -0.00005 -0.00055 0.00029 111 11 H 1S 0.00079 0.00269 -0.00066 -0.00110 0.00150 112 2S -0.00071 0.00423 0.00497 -0.00146 0.00632 113 3PX 0.00007 0.00000 0.00017 -0.00009 -0.00011 114 3PY -0.00026 0.00054 -0.00040 0.00132 0.00078 115 3PZ -0.00013 0.00009 -0.00002 0.00046 0.00007 116 12 H 1S 0.00776 -0.02039 -0.01405 0.00004 -0.03203 117 2S 0.01176 -0.02573 -0.02280 -0.00414 -0.07525 118 3PX 0.00078 -0.00173 -0.00400 -0.00004 -0.00365 119 3PY -0.00004 0.00001 0.00020 -0.00029 -0.00002 120 3PZ 0.00027 -0.00049 -0.00252 -0.00005 -0.00215 121 13 H 1S 0.00830 -0.01884 -0.02847 0.01651 -0.00675 122 2S 0.01029 -0.02083 -0.05898 0.03213 -0.01218 123 3PX 0.00076 -0.00138 -0.00490 0.00099 -0.00204 124 3PY 0.00014 -0.00040 -0.00007 0.00003 0.00005 125 3PZ 0.00056 -0.00111 -0.00292 0.00071 -0.00160 126 14 H 1S 0.00176 -0.00094 -0.00119 -0.00342 0.00378 127 2S 0.00078 -0.00073 0.00813 -0.00544 -0.00707 128 3PX -0.00018 0.00050 0.00111 0.00027 0.00054 129 3PY -0.00003 0.00029 0.00048 0.00017 0.00045 130 3PZ 0.00003 0.00013 0.00029 -0.00008 0.00037 131 15 H 1S -0.00696 0.01676 0.03027 0.00396 0.01124 132 2S -0.00911 0.02207 0.05484 0.01466 0.01125 133 3PX -0.00025 0.00033 0.00100 0.00013 0.00049 134 3PY -0.00021 0.00041 0.00104 0.00035 0.00063 135 3PZ 0.00010 -0.00039 -0.00076 -0.00004 -0.00056 136 16 H 1S -0.00227 0.00597 0.00137 0.00524 -0.00363 137 2S -0.00329 0.00993 0.00416 0.01609 -0.00276 138 3PX -0.00012 0.00007 -0.00018 0.00027 -0.00014 139 3PY -0.00014 0.00010 0.00012 -0.00010 0.00012 140 3PZ -0.00005 -0.00005 0.00006 -0.00003 -0.00035 141 17 H 1S -0.00657 0.01308 -0.01541 0.02830 0.00697 142 2S -0.00809 0.01583 -0.01927 0.04866 0.01622 143 3PX -0.00020 0.00043 -0.00032 0.00114 0.00028 144 3PY -0.00024 0.00041 -0.00028 0.00108 0.00021 145 3PZ -0.00020 0.00030 -0.00049 0.00069 0.00031 146 18 H 1S -0.05367 0.10331 0.05369 0.01172 -0.25993 147 2S -0.01005 0.02849 0.05083 0.01392 -0.24728 148 3PX 0.00120 -0.00185 0.00676 0.00036 0.00242 149 3PY 0.00037 -0.00015 0.00037 0.00747 -0.00010 150 3PZ -0.00538 0.00961 0.00252 0.00004 -0.00635 36 37 38 39 40 36 3S 0.27475 37 3PX 0.00494 0.07674 38 3PY 0.01464 -0.00549 0.07265 39 3PZ 0.01073 0.00079 0.00164 0.07399 40 4XX -0.00550 0.00253 0.00021 0.00414 0.00109 41 4YY -0.00576 -0.00604 -0.00165 0.00277 0.00008 42 4ZZ -0.00617 0.00315 0.00082 -0.00780 -0.00026 43 4XY 0.00014 -0.00062 -0.00671 -0.00023 -0.00016 44 4XZ 0.00003 0.00337 -0.00031 0.00361 0.00037 45 4YZ 0.00091 -0.00013 0.00271 0.00047 -0.00005 46 4 C 1S 0.00549 -0.00897 -0.00131 -0.00725 -0.00456 47 2S 0.00875 0.02967 0.00330 0.02100 0.00798 48 2PX -0.11642 -0.10215 0.00068 -0.06925 0.00015 49 2PY 0.02164 -0.01430 0.00996 0.00059 -0.00040 50 2PZ -0.07763 -0.07362 0.00376 -0.03768 -0.00919 51 3S -0.00754 0.02903 0.01096 0.02440 0.00837 52 3PX -0.02903 -0.04389 0.00641 -0.03375 -0.00065 53 3PY 0.01095 -0.00642 0.00521 -0.00220 -0.00060 54 3PZ -0.02439 -0.03374 0.00220 -0.01772 -0.00447 55 4XX 0.00837 0.00065 -0.00060 0.00448 0.00000 56 4YY -0.00464 -0.00331 -0.00008 -0.00148 0.00013 57 4ZZ -0.00171 -0.00025 0.00018 -0.00482 -0.00072 58 4XY 0.00083 -0.00018 -0.00440 0.00023 0.00000 59 4XZ 0.00898 0.00499 -0.00011 0.00046 0.00001 60 4YZ -0.00004 0.00072 -0.00196 -0.00014 -0.00004 61 5 C 1S 0.00762 0.00816 0.00399 -0.00035 -0.00107 62 2S -0.01093 -0.01719 -0.00431 0.00083 0.00173 63 2PX 0.02082 0.02814 -0.01279 0.01660 -0.00369 64 2PY 0.02426 0.02319 0.01030 0.00214 -0.00393 65 2PZ 0.03318 0.01664 -0.01154 -0.00451 0.00069 66 3S -0.00923 -0.02368 -0.01509 0.00946 0.00213 67 3PX 0.01193 0.01422 -0.00133 0.01026 -0.00156 68 3PY 0.01763 0.01649 0.01180 0.00003 -0.00148 69 3PZ 0.01097 0.00425 -0.01115 -0.00121 0.00022 70 4XX 0.00171 0.00294 0.00029 0.00140 0.00002 71 4YY -0.00158 -0.00196 0.00035 -0.00107 0.00024 72 4ZZ 0.00056 0.00039 -0.00041 -0.00001 -0.00029 73 4XY 0.00266 0.00167 0.00014 0.00091 0.00029 74 4XZ 0.00364 0.00277 0.00018 0.00035 0.00007 75 4YZ 0.00177 0.00260 -0.00045 0.00105 0.00002 76 6 C 1S 0.01603 0.00189 0.00547 0.00155 -0.00040 77 2S -0.02028 -0.00047 -0.00551 -0.00243 0.00029 78 2PX 0.02161 -0.02636 0.01463 -0.00688 -0.00088 79 2PY 0.02211 0.00271 -0.01031 0.00535 0.00035 80 2PZ -0.02083 -0.00494 -0.00637 -0.01642 -0.00056 81 3S -0.02826 -0.00248 -0.00740 -0.01001 0.00003 82 3PX 0.00252 -0.01877 0.00265 -0.00215 -0.00069 83 3PY 0.00739 0.00264 -0.00993 0.00397 0.00058 84 3PZ -0.01003 0.00217 -0.00397 -0.01001 -0.00001 85 4XX 0.00003 0.00069 -0.00058 -0.00001 -0.00021 86 4YY 0.00074 -0.00191 0.00082 -0.00057 0.00007 87 4ZZ 0.00024 0.00086 -0.00054 0.00055 0.00013 88 4XY 0.00009 0.00052 -0.00084 -0.00072 -0.00013 89 4XZ 0.00209 0.00025 0.00051 0.00026 0.00000 90 4YZ 0.00045 -0.00019 0.00053 0.00006 0.00001 91 7 H 1S 0.08540 -0.05611 -0.09076 0.01987 -0.00350 92 2S 0.01758 -0.05433 -0.08633 0.01780 -0.00194 93 3PX 0.00431 0.00159 -0.00261 0.00049 -0.00005 94 3PY 0.00745 -0.00256 -0.00111 0.00080 -0.00021 95 3PZ -0.00122 0.00046 0.00081 0.00313 0.00024 96 8 H 1S -0.02664 0.02257 -0.00810 -0.00505 0.00284 97 2S -0.02451 0.02979 -0.00916 -0.01577 0.00188 98 3PX 0.00065 -0.00065 0.00084 0.00054 -0.00006 99 3PY -0.00195 0.00164 -0.00165 -0.00106 0.00000 100 3PZ 0.00056 -0.00014 -0.00028 -0.00041 -0.00018 101 9 H 1S -0.03594 0.01005 -0.01341 0.00127 0.00475 102 2S -0.03414 0.01777 -0.02208 0.00602 0.00470 103 3PX 0.00040 -0.00099 0.00093 -0.00003 -0.00004 104 3PY -0.00101 0.00127 -0.00178 -0.00003 -0.00005 105 3PZ -0.00165 0.00085 -0.00088 0.00004 0.00017 106 10 H 1S 0.00417 0.00835 -0.00039 0.00958 0.00083 107 2S 0.00933 0.01211 0.00017 0.00734 0.00110 108 3PX 0.00026 -0.00050 0.00028 0.00005 0.00000 109 3PY 0.00034 -0.00002 -0.00037 0.00048 0.00003 110 3PZ -0.00039 0.00027 -0.00014 0.00028 0.00003 111 11 H 1S -0.01293 -0.00676 -0.00591 -0.00544 0.00120 112 2S -0.00858 -0.00285 -0.00484 -0.00236 0.00172 113 3PX -0.00048 0.00023 -0.00006 -0.00007 0.00003 114 3PY 0.00123 -0.00040 0.00096 0.00060 0.00013 115 3PZ 0.00072 0.00015 0.00050 0.00023 0.00000 116 12 H 1S -0.03537 -0.02099 0.00380 -0.01793 -0.00361 117 2S -0.03814 -0.02030 0.00109 -0.03363 -0.00559 118 3PX -0.00202 -0.00190 0.00003 -0.00179 -0.00004 119 3PY 0.00038 -0.00010 -0.00009 -0.00003 0.00000 120 3PZ 0.00036 -0.00032 -0.00016 -0.00063 -0.00011 121 13 H 1S -0.03627 -0.01020 0.00490 -0.00845 0.00429 122 2S -0.03141 -0.01909 0.01143 -0.00920 0.00211 123 3PX -0.00083 -0.00210 0.00047 -0.00078 -0.00016 124 3PY -0.00129 -0.00041 -0.00002 -0.00030 0.00026 125 3PZ -0.00152 -0.00153 0.00039 -0.00083 -0.00013 126 14 H 1S -0.01970 -0.00764 -0.00370 0.00761 -0.00101 127 2S -0.02156 -0.00292 -0.00487 0.00168 -0.00187 128 3PX 0.00097 0.00093 -0.00013 0.00022 -0.00005 129 3PY 0.00029 0.00026 0.00015 0.00029 -0.00009 130 3PZ -0.00009 0.00010 -0.00036 0.00038 0.00002 131 15 H 1S 0.03166 0.02586 -0.00958 0.00867 -0.00054 132 2S 0.03717 0.03820 -0.00423 0.00911 -0.00025 133 3PX -0.00015 0.00036 0.00012 0.00034 -0.00003 134 3PY 0.00042 0.00051 0.00032 0.00020 -0.00002 135 3PZ -0.00038 -0.00049 0.00030 -0.00045 0.00002 136 16 H 1S 0.00734 -0.00925 -0.00398 -0.00441 -0.00032 137 2S 0.01243 -0.00885 0.00039 -0.00439 -0.00066 138 3PX 0.00031 -0.00002 0.00027 -0.00014 -0.00005 139 3PY 0.00002 0.00025 0.00000 0.00015 0.00002 140 3PZ -0.00034 -0.00001 0.00002 -0.00024 0.00000 141 17 H 1S 0.04252 -0.01483 0.02336 0.01192 0.00084 142 2S 0.04711 -0.01643 0.03399 0.01543 0.00121 143 3PX 0.00065 -0.00023 0.00062 0.00037 0.00006 144 3PY -0.00017 0.00002 0.00044 -0.00002 0.00004 145 3PZ 0.00033 -0.00051 0.00035 0.00005 0.00005 146 18 H 1S 0.09072 0.02483 0.00515 -0.10927 -0.00831 147 2S 0.02027 0.02305 0.00564 -0.10347 -0.00703 148 3PX -0.00148 0.00294 0.00002 0.00114 0.00023 149 3PY 0.00026 0.00004 0.00318 0.00006 0.00002 150 3PZ 0.00879 0.00117 0.00008 -0.00261 -0.00031 41 42 43 44 45 41 4YY 0.00132 42 4ZZ -0.00056 0.00174 43 4XY 0.00016 -0.00008 0.00116 44 4XZ -0.00015 -0.00021 0.00001 0.00070 45 4YZ -0.00003 0.00004 -0.00016 -0.00013 0.00030 46 4 C 1S 0.00234 0.00026 0.00034 -0.00453 0.00007 47 2S -0.00526 -0.00140 -0.00046 0.00850 -0.00006 48 2PX 0.00941 -0.00031 0.00032 -0.01011 0.00030 49 2PY -0.00035 -0.00014 0.01044 0.00018 0.00374 50 2PZ 0.00280 0.01195 0.00035 -0.00051 -0.00015 51 3S -0.00463 -0.00171 -0.00082 0.00898 0.00004 52 3PX 0.00331 0.00025 -0.00018 -0.00499 0.00072 53 3PY -0.00007 0.00018 0.00440 -0.00011 0.00196 54 3PZ 0.00148 0.00482 0.00023 -0.00046 -0.00014 55 4XX 0.00013 -0.00072 0.00000 0.00001 0.00004 56 4YY 0.00056 -0.00036 -0.00004 -0.00050 -0.00002 57 4ZZ -0.00036 0.00117 0.00006 -0.00011 -0.00003 58 4XY 0.00004 -0.00006 0.00087 0.00005 -0.00006 59 4XZ -0.00050 -0.00011 -0.00005 0.00018 -0.00001 60 4YZ 0.00002 0.00003 -0.00006 0.00001 -0.00012 61 5 C 1S -0.00078 0.00061 -0.00149 0.00029 -0.00021 62 2S 0.00161 -0.00176 0.00307 -0.00081 0.00039 63 2PX -0.00146 0.00368 -0.00591 0.00059 -0.00130 64 2PY -0.00142 0.00264 -0.00594 0.00057 -0.00175 65 2PZ 0.00001 -0.00099 0.00056 0.00019 0.00069 66 3S 0.00231 -0.00305 0.00501 -0.00110 -0.00013 67 3PX -0.00044 0.00109 -0.00311 0.00057 -0.00026 68 3PY -0.00195 0.00206 -0.00322 0.00080 -0.00041 69 3PZ 0.00076 -0.00100 0.00089 -0.00003 0.00006 70 4XX -0.00022 0.00002 -0.00002 0.00021 0.00002 71 4YY 0.00015 -0.00022 -0.00007 -0.00006 0.00001 72 4ZZ -0.00006 0.00032 -0.00017 0.00000 -0.00007 73 4XY -0.00019 -0.00014 0.00015 0.00024 0.00010 74 4XZ -0.00008 -0.00016 -0.00022 -0.00004 -0.00004 75 4YZ -0.00013 -0.00007 -0.00017 0.00003 -0.00002 76 6 C 1S -0.00068 -0.00034 -0.00037 0.00034 0.00033 77 2S 0.00050 0.00014 0.00063 -0.00057 -0.00061 78 2PX 0.00132 -0.00057 -0.00132 0.00007 0.00045 79 2PY -0.00130 0.00085 -0.00027 0.00086 0.00111 80 2PZ -0.00043 0.00085 -0.00055 -0.00036 0.00054 81 3S 0.00075 0.00023 0.00009 -0.00209 -0.00046 82 3PX 0.00191 -0.00086 -0.00052 0.00025 -0.00018 83 3PY -0.00082 0.00055 0.00085 0.00051 0.00053 84 3PZ -0.00057 0.00055 -0.00072 -0.00026 -0.00006 85 4XX 0.00007 0.00013 -0.00013 0.00000 -0.00001 86 4YY 0.00005 -0.00010 0.00016 -0.00001 0.00013 87 4ZZ -0.00010 0.00001 -0.00002 0.00005 -0.00010 88 4XY 0.00016 -0.00002 0.00008 0.00005 0.00012 89 4XZ 0.00001 -0.00005 -0.00005 0.00001 0.00000 90 4YZ -0.00013 0.00010 -0.00012 0.00000 -0.00002 91 7 H 1S 0.00637 -0.00921 0.01051 -0.00152 -0.00323 92 2S 0.00804 -0.00797 0.01055 -0.00135 -0.00301 93 3PX -0.00013 -0.00012 0.00023 0.00014 -0.00011 94 3PY 0.00010 -0.00040 0.00014 -0.00011 -0.00003 95 3PZ 0.00010 -0.00027 -0.00012 0.00019 0.00003 96 8 H 1S -0.00476 0.00468 -0.00221 -0.00465 0.00337 97 2S -0.00672 0.00691 -0.00068 -0.00417 0.00247 98 3PX 0.00008 -0.00003 -0.00015 -0.00018 0.00021 99 3PY -0.00002 0.00018 0.00009 0.00001 -0.00001 100 3PZ 0.00004 0.00005 0.00024 0.00006 -0.00005 101 9 H 1S 0.00146 -0.00294 -0.00318 0.00443 -0.00402 102 2S 0.00014 -0.00226 -0.00068 0.00558 -0.00464 103 3PX 0.00025 -0.00019 -0.00020 0.00006 -0.00002 104 3PY 0.00005 0.00006 0.00026 0.00007 -0.00003 105 3PZ 0.00002 -0.00002 -0.00013 0.00002 -0.00002 106 10 H 1S 0.00000 -0.00039 0.00050 0.00010 -0.00080 107 2S -0.00070 -0.00018 -0.00021 0.00058 -0.00104 108 3PX 0.00002 -0.00001 0.00000 -0.00001 0.00001 109 3PY 0.00003 -0.00005 0.00002 0.00003 0.00003 110 3PZ 0.00002 -0.00002 0.00003 -0.00001 -0.00003 111 11 H 1S -0.00024 -0.00009 -0.00044 0.00082 -0.00099 112 2S -0.00074 -0.00036 -0.00071 0.00160 -0.00161 113 3PX -0.00006 0.00000 -0.00003 0.00002 -0.00003 114 3PY -0.00012 -0.00007 -0.00009 0.00002 -0.00004 115 3PZ -0.00005 -0.00001 -0.00001 -0.00001 0.00001 116 12 H 1S -0.00221 0.00887 0.00024 0.00370 -0.00015 117 2S -0.00236 0.01066 0.00053 0.00104 -0.00007 118 3PX 0.00012 0.00009 0.00000 -0.00013 -0.00001 119 3PY -0.00001 0.00001 0.00021 0.00001 0.00006 120 3PZ 0.00017 -0.00014 0.00001 -0.00033 0.00000 121 13 H 1S 0.00152 -0.00259 -0.00678 -0.00049 -0.00156 122 2S 0.00306 -0.00284 -0.00679 -0.00245 -0.00097 123 3PX 0.00019 0.00001 0.00014 -0.00023 0.00008 124 3PY 0.00000 -0.00010 -0.00009 0.00008 -0.00002 125 3PZ 0.00004 0.00021 -0.00008 0.00000 -0.00001 126 14 H 1S 0.00002 0.00161 -0.00019 0.00001 -0.00040 127 2S -0.00076 0.00312 -0.00038 0.00038 -0.00044 128 3PX -0.00005 0.00004 -0.00011 0.00005 -0.00001 129 3PY -0.00003 0.00007 -0.00009 0.00004 -0.00004 130 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 131 15 H 1S -0.00083 0.00032 -0.00204 0.00045 -0.00034 132 2S -0.00214 0.00072 -0.00310 0.00093 -0.00044 133 3PX -0.00004 0.00004 -0.00006 0.00003 -0.00002 134 3PY -0.00003 -0.00001 -0.00011 0.00004 -0.00003 135 3PZ 0.00001 -0.00002 0.00007 -0.00001 0.00002 136 16 H 1S 0.00047 0.00021 0.00018 0.00018 0.00093 137 2S 0.00086 -0.00022 0.00046 0.00034 0.00138 138 3PX 0.00004 -0.00001 -0.00003 0.00000 0.00000 139 3PY -0.00002 -0.00001 0.00003 0.00000 0.00000 140 3PZ -0.00003 0.00002 -0.00003 -0.00001 0.00000 141 17 H 1S -0.00191 -0.00017 -0.00083 -0.00045 0.00004 142 2S -0.00237 -0.00062 -0.00141 -0.00046 0.00057 143 3PX -0.00010 0.00001 -0.00006 -0.00002 0.00000 144 3PY -0.00008 -0.00001 -0.00007 0.00000 0.00000 145 3PZ -0.00003 -0.00002 -0.00004 0.00001 -0.00001 146 18 H 1S -0.00967 0.01213 -0.00024 -0.00478 0.00001 147 2S -0.00861 0.01441 -0.00052 -0.00471 0.00029 148 3PX -0.00019 0.00004 -0.00003 0.00018 0.00001 149 3PY -0.00007 0.00004 -0.00033 0.00001 0.00010 150 3PZ -0.00040 0.00013 0.00001 -0.00009 0.00000 46 47 48 49 50 46 4 C 1S 2.05173 47 2S -0.05494 0.30880 48 2PX 0.00002 -0.00074 0.38671 49 2PY 0.00026 0.00155 -0.00682 0.38979 50 2PZ 0.00014 -0.00345 -0.00310 0.00481 0.39318 51 3S -0.18516 0.27828 -0.00891 0.02229 -0.01234 52 3PX 0.00267 -0.00097 0.16694 0.00279 -0.00362 53 3PY -0.00611 0.00369 0.00358 0.16491 0.00171 54 3PZ 0.00353 -0.00401 0.00249 -0.00227 0.16857 55 4XX -0.01430 -0.00716 -0.00644 0.00032 -0.00973 56 4YY -0.01411 -0.00686 0.01476 -0.00331 -0.00762 57 4ZZ -0.01365 -0.00774 -0.00773 0.00226 0.01869 58 4XY -0.00031 -0.00018 -0.00076 0.01666 -0.00012 59 4XZ -0.00030 0.00016 -0.00941 -0.00075 -0.00893 60 4YZ 0.00046 -0.00047 -0.00040 -0.00675 0.00096 61 5 C 1S 0.01036 -0.01877 -0.03303 -0.05163 0.01697 62 2S -0.01929 0.02962 0.06940 0.10389 -0.03523 63 2PX 0.03832 -0.07871 -0.09456 -0.14884 0.04539 64 2PY 0.04885 -0.09906 -0.14039 -0.19580 0.06546 65 2PZ -0.01420 0.03051 0.04617 0.05795 -0.01747 66 3S 0.00702 0.00933 0.06108 0.12325 -0.03514 67 3PX 0.00835 -0.02680 -0.04275 -0.07167 0.01303 68 3PY 0.00897 -0.02625 -0.07285 -0.08168 0.03150 69 3PZ -0.00286 0.00830 0.02522 0.02672 -0.01001 70 4XX -0.00027 -0.00004 -0.00840 0.00064 -0.00063 71 4YY -0.00366 0.00600 0.00875 -0.00396 -0.00337 72 4ZZ 0.00190 -0.00436 -0.00498 -0.00509 0.00704 73 4XY -0.00446 0.00843 0.00116 0.00908 -0.00481 74 4XZ 0.00137 -0.00241 -0.00074 -0.00489 -0.00629 75 4YZ 0.00216 -0.00396 -0.00470 -0.00381 -0.00572 76 6 C 1S -0.00226 0.00512 -0.00101 0.01100 -0.00239 77 2S 0.00512 -0.00902 -0.00098 -0.02486 0.00956 78 2PX -0.00102 -0.00095 0.00797 -0.00820 0.00422 79 2PY -0.01099 0.02486 0.00822 0.04817 -0.01427 80 2PZ 0.00240 -0.00960 -0.00424 -0.01427 0.00284 81 3S 0.00369 -0.01736 0.02963 -0.05963 -0.00257 82 3PX 0.00082 -0.00064 0.00887 -0.01714 0.01383 83 3PY -0.00651 0.01816 0.00054 0.04094 -0.00303 84 3PZ 0.00098 -0.00604 -0.00039 -0.02097 -0.00656 85 4XX 0.00099 -0.00203 -0.00232 -0.00521 0.00237 86 4YY -0.00157 0.00316 0.00349 0.00823 -0.00202 87 4ZZ -0.00017 0.00045 -0.00037 -0.00020 0.00010 88 4XY -0.00061 0.00142 0.00161 0.00293 -0.00113 89 4XZ -0.00013 0.00038 0.00040 0.00031 -0.00057 90 4YZ 0.00020 -0.00029 -0.00119 -0.00176 0.00071 91 7 H 1S 0.00830 -0.01884 0.02848 0.01651 0.00673 92 2S 0.01028 -0.02084 0.05901 0.03212 0.01214 93 3PX -0.00076 0.00138 -0.00490 -0.00099 -0.00203 94 3PY 0.00014 -0.00040 0.00007 0.00003 -0.00005 95 3PZ -0.00056 0.00111 -0.00292 -0.00071 -0.00160 96 8 H 1S 0.00175 -0.00090 0.00111 -0.00341 -0.00378 97 2S 0.00076 -0.00069 -0.00823 -0.00542 0.00702 98 3PX 0.00018 -0.00050 0.00111 -0.00027 0.00054 99 3PY -0.00003 0.00029 -0.00048 0.00017 -0.00045 100 3PZ -0.00003 -0.00013 0.00030 0.00008 0.00037 101 9 H 1S -0.00695 0.01674 -0.03023 0.00396 -0.01124 102 2S -0.00910 0.02204 -0.05477 0.01465 -0.01128 103 3PX 0.00025 -0.00033 0.00100 -0.00013 0.00049 104 3PY -0.00021 0.00041 -0.00104 0.00035 -0.00063 105 3PZ -0.00010 0.00039 -0.00076 0.00004 -0.00056 106 10 H 1S 0.00078 0.00272 0.00069 -0.00104 -0.00152 107 2S -0.00073 0.00426 -0.00494 -0.00135 -0.00633 108 3PX -0.00007 0.00000 0.00017 0.00009 -0.00011 109 3PY -0.00026 0.00054 0.00040 0.00132 -0.00078 110 3PZ 0.00013 -0.00009 -0.00002 -0.00046 0.00007 111 11 H 1S 0.00062 -0.00248 -0.00148 -0.00479 -0.01112 112 2S -0.00195 0.00234 -0.01120 0.00042 -0.00782 113 3PX -0.00008 -0.00003 -0.00048 -0.00039 0.00027 114 3PY 0.00017 0.00017 -0.00022 -0.00014 -0.00110 115 3PZ -0.00016 0.00042 -0.00005 0.00055 0.00029 116 12 H 1S -0.05367 0.10331 -0.05367 0.01199 0.25992 117 2S -0.01005 0.02849 -0.05082 0.01417 0.24726 118 3PX -0.00120 0.00185 0.00676 -0.00036 0.00242 119 3PY 0.00037 -0.00016 -0.00037 0.00747 0.00009 120 3PZ 0.00538 -0.00961 0.00252 -0.00006 -0.00635 121 13 H 1S -0.05488 0.10636 0.13600 -0.22233 -0.05443 122 2S -0.01304 0.03316 0.13036 -0.21028 -0.05284 123 3PX 0.00285 -0.00499 0.00341 0.00605 0.00118 124 3PY -0.00469 0.00832 0.00606 -0.00318 -0.00187 125 3PZ -0.00117 0.00163 0.00117 -0.00199 0.00721 126 14 H 1S 0.00757 -0.02056 -0.02519 -0.01011 0.02309 127 2S 0.01013 -0.02329 -0.04723 -0.02023 0.05153 128 3PX 0.00052 -0.00087 -0.00231 -0.00260 0.00121 129 3PY 0.00075 -0.00164 -0.00325 -0.00306 0.00217 130 3PZ -0.00006 0.00005 0.00056 0.00107 -0.00082 131 15 H 1S 0.00838 -0.01955 -0.02272 -0.02427 -0.01260 132 2S 0.01092 -0.02176 -0.04788 -0.04919 -0.02249 133 3PX 0.00050 -0.00085 -0.00242 -0.00267 0.00038 134 3PY 0.00065 -0.00130 -0.00285 -0.00392 -0.00006 135 3PZ -0.00040 0.00091 0.00107 0.00133 0.00024 136 16 H 1S -0.00656 0.01306 0.01542 0.02826 -0.00698 137 2S -0.00808 0.01581 0.01929 0.04860 -0.01622 138 3PX 0.00020 -0.00043 -0.00033 -0.00114 0.00028 139 3PY -0.00024 0.00041 0.00028 0.00108 -0.00021 140 3PZ 0.00020 -0.00030 -0.00049 -0.00069 0.00031 141 17 H 1S -0.00228 0.00598 -0.00139 0.00525 0.00364 142 2S -0.00330 0.00996 -0.00419 0.01613 0.00278 143 3PX 0.00012 -0.00007 -0.00018 -0.00027 -0.00014 144 3PY -0.00014 0.00010 -0.00012 -0.00010 -0.00012 145 3PZ 0.00005 0.00005 0.00006 0.00003 -0.00036 146 18 H 1S 0.00776 -0.02039 0.01404 0.00005 0.03203 147 2S 0.01176 -0.02573 0.02280 -0.00408 0.07526 148 3PX -0.00078 0.00173 -0.00401 0.00004 -0.00365 149 3PY -0.00004 0.00001 -0.00020 -0.00029 0.00002 150 3PZ -0.00027 0.00049 -0.00252 0.00005 -0.00215 51 52 53 54 55 51 3S 0.27469 52 3PX -0.00492 0.07674 53 3PY 0.01460 0.00549 0.07261 54 3PZ -0.01074 0.00078 -0.00164 0.07400 55 4XX -0.00550 -0.00253 0.00021 -0.00414 0.00109 56 4YY -0.00576 0.00604 -0.00166 -0.00277 0.00008 57 4ZZ -0.00617 -0.00315 0.00084 0.00780 -0.00026 58 4XY -0.00014 -0.00061 0.00671 -0.00024 0.00016 59 4XZ 0.00003 -0.00337 -0.00032 -0.00361 0.00037 60 4YZ -0.00091 -0.00014 -0.00271 0.00049 0.00005 61 5 C 1S 0.00286 -0.00542 -0.01161 0.00437 -0.00070 62 2S 0.00902 0.01795 0.03176 -0.01165 0.00033 63 2PX -0.08637 -0.04423 -0.05932 0.01557 0.00906 64 2PY -0.10547 -0.06407 -0.09534 0.03668 -0.00143 65 2PZ 0.02415 0.03082 0.02991 -0.00272 0.00135 66 3S -0.00996 0.01458 0.03725 -0.01114 0.00047 67 3PX -0.02955 -0.01954 -0.02747 0.00398 0.00415 68 3PY -0.02826 -0.03117 -0.03944 0.01685 -0.00109 69 3PZ 0.00543 0.01440 0.01367 -0.00225 0.00086 70 4XX -0.00018 -0.00364 0.00020 -0.00033 0.00013 71 4YY 0.00699 0.00430 -0.00108 -0.00154 -0.00039 72 4ZZ -0.00450 -0.00194 -0.00197 0.00296 0.00021 73 4XY 0.00892 0.00114 0.00450 -0.00233 0.00012 74 4XZ -0.00325 0.00034 -0.00236 -0.00195 0.00021 75 4YZ -0.00367 -0.00233 -0.00148 -0.00272 0.00044 76 6 C 1S 0.00369 0.00082 0.00650 -0.00098 0.00099 77 2S -0.01735 -0.00066 -0.01815 0.00602 -0.00203 78 2PX 0.02961 0.00890 -0.00057 0.00032 -0.00232 79 2PY 0.05948 0.01715 0.04082 -0.02102 0.00522 80 2PZ 0.00254 -0.01389 -0.00300 -0.00662 -0.00237 81 3S -0.02863 0.01316 -0.03085 0.00193 -0.00253 82 3PX 0.01317 0.00449 -0.00562 0.00552 -0.00134 83 3PY 0.03080 0.00562 0.02510 -0.00814 0.00210 84 3PZ -0.00194 -0.00558 -0.00811 -0.00589 -0.00105 85 4XX -0.00254 -0.00135 -0.00210 0.00105 0.00011 86 4YY 0.00506 0.00166 0.00393 -0.00129 -0.00016 87 4ZZ -0.00062 -0.00005 -0.00022 0.00027 0.00018 88 4XY 0.00331 0.00140 0.00271 -0.00100 0.00012 89 4XZ 0.00046 0.00082 0.00003 0.00015 0.00002 90 4YZ 0.00042 -0.00030 -0.00053 -0.00006 0.00008 91 7 H 1S -0.03624 0.01019 0.00492 0.00843 0.00430 92 2S -0.03138 0.01909 0.01146 0.00917 0.00212 93 3PX 0.00083 -0.00210 -0.00047 -0.00078 0.00016 94 3PY -0.00128 0.00041 -0.00002 0.00030 0.00026 95 3PZ 0.00152 -0.00154 -0.00039 -0.00083 0.00013 96 8 H 1S -0.01960 0.00760 -0.00372 -0.00762 -0.00101 97 2S -0.02146 0.00287 -0.00488 -0.00171 -0.00187 98 3PX -0.00097 0.00093 0.00013 0.00022 0.00005 99 3PY 0.00029 -0.00027 0.00015 -0.00029 -0.00009 100 3PZ 0.00008 0.00010 0.00036 0.00038 -0.00002 101 9 H 1S 0.03160 -0.02585 -0.00958 -0.00866 -0.00054 102 2S 0.03710 -0.03817 -0.00422 -0.00910 -0.00025 103 3PX 0.00015 0.00036 -0.00012 0.00034 0.00003 104 3PY 0.00042 -0.00051 0.00032 -0.00020 -0.00002 105 3PZ 0.00038 -0.00049 -0.00030 -0.00045 -0.00002 106 10 H 1S -0.01287 0.00680 -0.00586 0.00543 0.00121 107 2S -0.00852 0.00289 -0.00477 0.00236 0.00173 108 3PX 0.00048 0.00023 0.00006 -0.00007 -0.00003 109 3PY 0.00123 0.00041 0.00096 -0.00060 0.00013 110 3PZ -0.00071 0.00015 -0.00050 0.00023 0.00000 111 11 H 1S 0.00414 -0.00834 -0.00037 -0.00960 0.00083 112 2S 0.00931 -0.01210 0.00021 -0.00735 0.00110 113 3PX -0.00026 -0.00050 -0.00028 0.00005 0.00000 114 3PY 0.00034 0.00002 -0.00037 -0.00048 0.00003 115 3PZ 0.00039 0.00027 0.00014 0.00028 -0.00003 116 12 H 1S 0.09072 -0.02482 0.00526 0.10927 -0.00831 117 2S 0.02028 -0.02304 0.00575 0.10346 -0.00703 118 3PX 0.00148 0.00294 -0.00002 0.00114 -0.00023 119 3PY 0.00025 -0.00004 0.00318 -0.00006 0.00002 120 3PZ -0.00879 0.00117 -0.00009 -0.00261 0.00031 121 13 H 1S 0.08542 0.05605 -0.09079 -0.01979 -0.00351 122 2S 0.01760 0.05427 -0.08636 -0.01772 -0.00195 123 3PX -0.00431 0.00159 0.00261 0.00048 0.00005 124 3PY 0.00746 0.00255 -0.00111 -0.00080 -0.00021 125 3PZ 0.00122 0.00046 -0.00081 0.00313 -0.00024 126 14 H 1S -0.02664 -0.02257 -0.00809 0.00507 0.00283 127 2S -0.02453 -0.02978 -0.00914 0.01580 0.00187 128 3PX -0.00065 -0.00066 -0.00084 0.00054 0.00006 129 3PY -0.00195 -0.00164 -0.00164 0.00106 0.00000 130 3PZ -0.00056 -0.00014 0.00028 -0.00041 0.00018 131 15 H 1S -0.03594 -0.01006 -0.01338 -0.00123 0.00477 132 2S -0.03415 -0.01780 -0.02205 -0.00597 0.00471 133 3PX -0.00040 -0.00099 -0.00093 -0.00003 0.00004 134 3PY -0.00101 -0.00127 -0.00177 0.00003 -0.00005 135 3PZ 0.00165 0.00085 0.00088 0.00004 -0.00017 136 16 H 1S 0.04245 0.01481 0.02329 -0.01195 0.00084 137 2S 0.04703 0.01642 0.03391 -0.01546 0.00121 138 3PX -0.00065 -0.00023 -0.00062 0.00038 -0.00006 139 3PY -0.00017 -0.00002 0.00044 0.00002 0.00004 140 3PZ -0.00033 -0.00051 -0.00035 0.00005 -0.00005 141 17 H 1S 0.00737 0.00925 -0.00401 0.00442 -0.00032 142 2S 0.01249 0.00884 0.00036 0.00441 -0.00066 143 3PX -0.00031 -0.00002 -0.00027 -0.00013 0.00005 144 3PY 0.00002 -0.00025 0.00000 -0.00015 0.00002 145 3PZ 0.00034 -0.00001 -0.00002 -0.00024 0.00000 146 18 H 1S -0.03538 0.02099 0.00381 0.01793 -0.00361 147 2S -0.03813 0.02031 0.00112 0.03363 -0.00559 148 3PX 0.00202 -0.00190 -0.00003 -0.00179 0.00004 149 3PY 0.00038 0.00010 -0.00009 0.00003 0.00000 150 3PZ -0.00036 -0.00032 0.00016 -0.00063 0.00011 56 57 58 59 60 56 4YY 0.00132 57 4ZZ -0.00056 0.00174 58 4XY -0.00016 0.00008 0.00116 59 4XZ -0.00015 -0.00021 -0.00001 0.00070 60 4YZ 0.00003 -0.00004 -0.00016 0.00013 0.00030 61 5 C 1S -0.00320 0.00191 -0.00480 0.00126 0.00205 62 2S 0.00546 -0.00452 0.00895 -0.00241 -0.00382 63 2PX -0.00797 0.00553 -0.00176 0.00117 0.00442 64 2PY 0.00390 0.00506 -0.00927 0.00440 0.00364 65 2PZ 0.00399 -0.00714 0.00436 0.00642 0.00590 66 3S 0.00576 -0.00431 0.01020 -0.00243 -0.00387 67 3PX -0.00349 0.00172 -0.00152 0.00069 0.00192 68 3PY 0.00072 0.00261 -0.00425 0.00233 0.00139 69 3PZ 0.00196 -0.00331 0.00228 0.00250 0.00257 70 4XX -0.00035 0.00016 -0.00006 0.00024 0.00002 71 4YY 0.00042 -0.00048 -0.00044 -0.00010 0.00003 72 4ZZ -0.00047 0.00058 -0.00014 0.00000 0.00021 73 4XY -0.00028 -0.00042 0.00044 0.00020 0.00000 74 4XZ 0.00051 -0.00051 -0.00016 0.00058 0.00038 75 4YZ -0.00012 -0.00009 -0.00005 0.00023 0.00009 76 6 C 1S -0.00157 -0.00016 0.00061 0.00012 0.00020 77 2S 0.00317 0.00044 -0.00141 -0.00037 -0.00029 78 2PX 0.00349 -0.00038 -0.00160 -0.00039 -0.00119 79 2PY -0.00825 0.00022 0.00292 0.00029 0.00176 80 2PZ 0.00202 -0.00010 -0.00112 -0.00057 -0.00071 81 3S 0.00508 -0.00064 -0.00332 -0.00045 0.00041 82 3PX 0.00166 -0.00006 -0.00140 -0.00082 -0.00030 83 3PY -0.00395 0.00023 0.00271 0.00002 0.00053 84 3PZ 0.00129 -0.00027 -0.00099 0.00015 0.00006 85 4XX -0.00016 0.00018 -0.00012 -0.00002 0.00008 86 4YY 0.00006 -0.00015 0.00028 -0.00015 -0.00029 87 4ZZ -0.00015 -0.00002 0.00008 0.00014 0.00021 88 4XY -0.00028 -0.00008 0.00002 0.00006 0.00011 89 4XZ 0.00015 -0.00014 0.00006 0.00016 0.00008 90 4YZ -0.00029 0.00021 -0.00011 -0.00009 -0.00003 91 7 H 1S 0.00151 -0.00259 0.00677 -0.00049 0.00156 92 2S 0.00305 -0.00284 0.00679 -0.00245 0.00096 93 3PX -0.00019 -0.00001 0.00014 0.00023 0.00008 94 3PY 0.00000 -0.00010 0.00009 0.00008 0.00002 95 3PZ -0.00004 -0.00021 -0.00008 0.00000 -0.00001 96 8 H 1S 0.00002 0.00162 0.00020 0.00001 0.00040 97 2S -0.00077 0.00312 0.00038 0.00039 0.00044 98 3PX 0.00005 -0.00004 -0.00011 -0.00004 -0.00001 99 3PY -0.00003 0.00007 0.00009 0.00004 0.00004 100 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00083 0.00032 0.00204 0.00045 0.00034 102 2S -0.00214 0.00071 0.00310 0.00093 0.00044 103 3PX 0.00004 -0.00004 -0.00006 -0.00003 -0.00002 104 3PY -0.00003 -0.00001 0.00011 0.00003 0.00003 105 3PZ -0.00001 0.00002 0.00007 0.00001 0.00002 106 10 H 1S -0.00025 -0.00009 0.00045 0.00082 0.00099 107 2S -0.00075 -0.00036 0.00071 0.00160 0.00160 108 3PX 0.00006 0.00000 -0.00003 -0.00002 -0.00003 109 3PY -0.00012 -0.00007 0.00009 0.00001 0.00004 110 3PZ 0.00005 0.00001 -0.00001 0.00001 0.00001 111 11 H 1S 0.00000 -0.00039 -0.00050 0.00010 0.00080 112 2S -0.00070 -0.00018 0.00022 0.00058 0.00105 113 3PX -0.00002 0.00001 0.00000 0.00001 0.00001 114 3PY 0.00003 -0.00005 -0.00002 0.00003 -0.00003 115 3PZ -0.00002 0.00002 0.00003 0.00001 -0.00003 116 12 H 1S -0.00967 0.01214 0.00024 -0.00478 0.00002 117 2S -0.00861 0.01441 0.00051 -0.00471 -0.00026 118 3PX 0.00019 -0.00004 -0.00003 -0.00018 0.00001 119 3PY -0.00007 0.00004 0.00033 0.00001 -0.00010 120 3PZ 0.00040 -0.00013 0.00001 0.00009 0.00000 121 13 H 1S 0.00639 -0.00922 -0.01051 -0.00151 0.00321 122 2S 0.00805 -0.00797 -0.01055 -0.00134 0.00299 123 3PX 0.00013 0.00012 0.00023 -0.00014 -0.00011 124 3PY 0.00010 -0.00040 -0.00014 -0.00011 0.00003 125 3PZ -0.00010 0.00027 -0.00012 -0.00019 0.00004 126 14 H 1S -0.00477 0.00469 0.00220 -0.00466 -0.00337 127 2S -0.00672 0.00692 0.00067 -0.00417 -0.00246 128 3PX -0.00008 0.00003 -0.00015 0.00018 0.00021 129 3PY -0.00002 0.00018 -0.00009 0.00001 0.00001 130 3PZ -0.00004 -0.00005 0.00024 -0.00006 -0.00005 131 15 H 1S 0.00145 -0.00295 0.00319 0.00443 0.00401 132 2S 0.00013 -0.00226 0.00069 0.00558 0.00463 133 3PX -0.00025 0.00019 -0.00020 -0.00005 -0.00002 134 3PY 0.00005 0.00006 -0.00026 0.00007 0.00003 135 3PZ -0.00002 0.00002 -0.00013 -0.00002 -0.00002 136 16 H 1S -0.00191 -0.00016 0.00083 -0.00045 -0.00005 137 2S -0.00237 -0.00062 0.00141 -0.00046 -0.00057 138 3PX 0.00010 -0.00001 -0.00006 0.00002 0.00000 139 3PY -0.00008 -0.00001 0.00007 0.00000 0.00000 140 3PZ 0.00003 0.00002 -0.00004 -0.00001 -0.00001 141 17 H 1S 0.00047 0.00021 -0.00017 0.00018 -0.00093 142 2S 0.00085 -0.00021 -0.00045 0.00034 -0.00138 143 3PX -0.00004 0.00001 -0.00003 0.00000 0.00000 144 3PY -0.00002 -0.00001 -0.00003 0.00000 0.00000 145 3PZ 0.00003 -0.00003 -0.00003 0.00001 0.00000 146 18 H 1S -0.00221 0.00887 -0.00023 0.00370 0.00016 147 2S -0.00236 0.01066 -0.00053 0.00104 0.00008 148 3PX -0.00012 -0.00009 0.00000 0.00013 -0.00001 149 3PY -0.00001 0.00001 -0.00021 0.00001 -0.00006 150 3PZ -0.00017 0.00014 0.00001 0.00033 0.00000 61 62 63 64 65 61 5 C 1S 2.05155 62 2S -0.05562 0.30970 63 2PX 0.00000 -0.00346 0.38869 64 2PY 0.00000 0.00000 0.00003 0.38098 65 2PZ 0.00000 0.00001 0.00002 0.00744 0.39775 66 3S -0.18174 0.27846 -0.03521 0.00001 0.00003 67 3PX 0.00555 -0.00517 0.16957 -0.00001 0.00001 68 3PY -0.00001 0.00001 -0.00001 0.16597 0.00537 69 3PZ 0.00001 0.00000 -0.00002 -0.00394 0.16688 70 4XX -0.01441 -0.00680 0.00107 0.00001 0.00006 71 4YY -0.01454 -0.00704 -0.01326 0.00003 0.00000 72 4ZZ -0.01353 -0.00767 0.01313 -0.00003 -0.00007 73 4XY 0.00000 0.00000 0.00000 -0.01277 0.00999 74 4XZ 0.00000 0.00000 0.00006 0.01058 0.01839 75 4YZ 0.00040 -0.00020 0.01018 0.00000 -0.00005 76 6 C 1S 0.01035 -0.01928 0.03827 -0.04891 0.01409 77 2S -0.01877 0.02961 -0.07862 0.09917 -0.03028 78 2PX -0.03298 0.06930 -0.09432 0.14034 -0.04584 79 2PY 0.05168 -0.10399 0.14879 -0.19627 0.05758 80 2PZ -0.01689 0.03508 -0.04512 0.06522 -0.01730 81 3S 0.00289 0.00900 -0.08626 0.10565 -0.02388 82 3PX -0.00541 0.01792 -0.04411 0.06405 -0.03063 83 3PY 0.01162 -0.03179 0.05930 -0.09559 0.02974 84 3PZ -0.00436 0.01161 -0.01543 0.03655 -0.00268 85 4XX -0.00070 0.00032 0.00906 0.00142 -0.00134 86 4YY -0.00322 0.00548 -0.00798 -0.00386 -0.00399 87 4ZZ 0.00191 -0.00453 0.00553 -0.00509 0.00711 88 4XY 0.00480 -0.00894 0.00175 -0.00929 0.00434 89 4XZ -0.00125 0.00240 -0.00115 0.00438 0.00642 90 4YZ 0.00205 -0.00380 0.00439 -0.00364 -0.00593 91 7 H 1S -0.00794 0.01733 -0.02373 -0.02720 0.00391 92 2S -0.00965 0.02285 -0.04856 -0.04072 -0.00030 93 3PX 0.00033 -0.00058 0.00122 0.00108 -0.00011 94 3PY -0.00003 0.00018 -0.00023 -0.00024 0.00014 95 3PZ 0.00009 -0.00022 0.00077 0.00073 -0.00013 96 8 H 1S -0.00033 -0.00020 -0.00151 0.00234 0.00195 97 2S 0.00012 -0.00237 0.00420 0.00689 0.00103 98 3PX 0.00015 -0.00008 0.00015 0.00012 -0.00002 99 3PY 0.00003 -0.00010 0.00003 -0.00009 0.00025 100 3PZ 0.00009 -0.00001 0.00009 -0.00006 0.00000 101 9 H 1S -0.00033 -0.00020 -0.00149 -0.00233 -0.00194 102 2S 0.00012 -0.00237 0.00423 -0.00684 -0.00101 103 3PX 0.00015 -0.00008 0.00015 -0.00013 0.00002 104 3PY -0.00003 0.00010 -0.00003 -0.00009 0.00025 105 3PZ -0.00009 0.00001 -0.00008 -0.00006 0.00001 106 10 H 1S 0.00777 -0.02023 0.01490 -0.01684 0.02893 107 2S 0.01113 -0.02453 0.03888 -0.02591 0.05840 108 3PX -0.00045 0.00099 -0.00206 0.00209 -0.00166 109 3PY 0.00067 -0.00144 0.00257 -0.00370 0.00227 110 3PZ -0.00005 0.00000 -0.00111 0.00115 -0.00024 111 11 H 1S 0.00490 -0.01080 0.01430 -0.01278 -0.00060 112 2S 0.00557 -0.01174 0.02354 -0.01440 0.01596 113 3PX -0.00009 -0.00009 0.00064 -0.00005 0.00057 114 3PY -0.00006 0.00023 -0.00073 0.00058 -0.00010 115 3PZ -0.00025 0.00045 -0.00070 0.00040 0.00005 116 12 H 1S 0.00777 -0.02023 0.01491 0.01677 -0.02894 117 2S 0.01113 -0.02454 0.03892 0.02574 -0.05849 118 3PX -0.00045 0.00099 -0.00206 -0.00209 0.00167 119 3PY -0.00067 0.00144 -0.00257 -0.00369 0.00227 120 3PZ 0.00005 0.00000 0.00111 0.00115 -0.00025 121 13 H 1S 0.00861 -0.01904 0.00311 0.03409 0.00185 122 2S 0.01027 -0.02035 0.00753 0.06661 0.00226 123 3PX -0.00059 0.00125 -0.00127 -0.00331 0.00007 124 3PY -0.00060 0.00111 -0.00198 -0.00430 0.00081 125 3PZ 0.00032 -0.00063 0.00063 0.00158 -0.00056 126 14 H 1S -0.05435 0.10499 0.15255 -0.06484 -0.20854 127 2S -0.01104 0.03026 0.14409 -0.06477 -0.19884 128 3PX 0.00314 -0.00592 0.00213 0.00213 0.00672 129 3PY -0.00134 0.00229 0.00210 0.00623 -0.00237 130 3PZ -0.00435 0.00750 0.00678 -0.00238 -0.00074 131 15 H 1S -0.05436 0.10501 0.15330 0.06457 0.20807 132 2S -0.01106 0.03029 0.14479 0.06457 0.19838 133 3PX 0.00316 -0.00594 0.00208 -0.00213 -0.00673 134 3PY 0.00134 -0.00228 -0.00209 0.00623 -0.00236 135 3PZ 0.00434 -0.00748 -0.00679 -0.00236 -0.00070 136 16 H 1S 0.00861 -0.01904 0.00309 -0.03411 -0.00195 137 2S 0.01026 -0.02034 0.00747 -0.06660 -0.00245 138 3PX -0.00059 0.00125 -0.00126 0.00331 -0.00006 139 3PY 0.00060 -0.00111 0.00198 -0.00431 0.00080 140 3PZ -0.00032 0.00062 -0.00062 0.00157 -0.00055 141 17 H 1S -0.00795 0.01732 -0.02371 0.02723 -0.00388 142 2S -0.00966 0.02284 -0.04853 0.04075 0.00035 143 3PX 0.00033 -0.00058 0.00122 -0.00108 0.00011 144 3PY 0.00003 -0.00018 0.00023 -0.00024 0.00014 145 3PZ -0.00009 0.00023 -0.00077 0.00073 -0.00013 146 18 H 1S 0.00492 -0.01086 0.01434 0.01283 0.00061 147 2S 0.00559 -0.01180 0.02360 0.01443 -0.01601 148 3PX -0.00009 -0.00008 0.00064 0.00005 -0.00058 149 3PY 0.00006 -0.00023 0.00073 0.00058 -0.00011 150 3PZ 0.00025 -0.00045 0.00070 0.00040 0.00005 66 67 68 69 70 66 3S 0.27824 67 3PX -0.02310 0.07625 68 3PY 0.00003 -0.00002 0.07696 69 3PZ 0.00001 -0.00001 -0.00314 0.07153 70 4XX -0.00496 0.00062 0.00001 0.00003 0.00058 71 4YY -0.00569 -0.00523 0.00001 0.00000 -0.00007 72 4ZZ -0.00654 0.00542 -0.00001 -0.00003 0.00031 73 4XY 0.00000 0.00000 -0.00463 0.00409 0.00000 74 4XZ 0.00000 0.00003 0.00449 0.00758 0.00000 75 4YZ -0.00070 0.00460 0.00000 -0.00002 0.00015 76 6 C 1S 0.00701 0.00835 -0.00899 0.00284 -0.00026 77 2S 0.00933 -0.02679 0.02629 -0.00822 -0.00005 78 2PX 0.06100 -0.04267 0.07283 -0.02503 -0.00840 79 2PY -0.12329 0.07162 -0.08195 0.02656 -0.00063 80 2PZ 0.03493 -0.01289 0.03135 -0.00995 0.00060 81 3S -0.00999 -0.02952 0.02831 -0.00532 -0.00019 82 3PX 0.01454 -0.01949 0.03116 -0.01430 -0.00364 83 3PY -0.03725 0.02745 -0.03956 0.01359 -0.00019 84 3PZ 0.01108 -0.00391 0.01678 -0.00224 0.00032 85 4XX 0.00046 0.00415 0.00108 -0.00086 0.00013 86 4YY 0.00578 -0.00350 -0.00070 -0.00196 -0.00036 87 4ZZ -0.00432 0.00172 -0.00261 0.00330 0.00016 88 4XY -0.01020 0.00151 -0.00426 0.00227 0.00006 89 4XZ 0.00241 -0.00068 0.00232 0.00250 -0.00023 90 4YZ -0.00386 0.00191 -0.00139 -0.00259 0.00002 91 7 H 1S 0.04355 -0.01565 -0.02653 0.01272 -0.00151 92 2S 0.04918 -0.02622 -0.03331 0.01131 -0.00180 93 3PX -0.00030 0.00050 0.00045 0.00010 0.00008 94 3PY 0.00076 -0.00015 -0.00040 0.00026 -0.00003 95 3PZ -0.00014 0.00054 0.00035 -0.00009 0.00007 96 8 H 1S 0.00746 -0.00603 0.00481 -0.00274 0.00059 97 2S 0.00490 -0.00408 0.00742 -0.00383 0.00117 98 3PX -0.00033 0.00021 0.00015 -0.00010 -0.00003 99 3PY -0.00020 -0.00007 0.00001 0.00018 -0.00001 100 3PZ -0.00042 0.00024 -0.00005 0.00006 -0.00003 101 9 H 1S 0.00744 -0.00600 -0.00477 0.00275 0.00059 102 2S 0.00488 -0.00404 -0.00736 0.00384 0.00118 103 3PX -0.00033 0.00021 -0.00015 0.00010 -0.00003 104 3PY 0.00020 0.00007 0.00001 0.00018 0.00001 105 3PZ 0.00042 -0.00024 -0.00005 0.00006 0.00003 106 10 H 1S -0.02774 0.00432 -0.01757 0.01654 0.00072 107 2S -0.02925 0.01230 -0.01781 0.02790 0.00077 108 3PX 0.00068 -0.00092 0.00097 -0.00074 -0.00015 109 3PY -0.00182 0.00129 -0.00160 0.00104 -0.00002 110 3PZ -0.00063 -0.00032 -0.00016 0.00012 0.00004 111 11 H 1S -0.02645 0.00250 -0.01318 0.00405 -0.00024 112 2S -0.02596 0.00520 -0.01359 0.01150 -0.00029 113 3PX -0.00025 0.00038 -0.00029 0.00036 0.00010 114 3PY 0.00096 -0.00052 0.00051 -0.00028 -0.00002 115 3PZ 0.00095 -0.00033 0.00048 -0.00010 -0.00005 116 12 H 1S -0.02774 0.00433 0.01757 -0.01655 0.00071 117 2S -0.02927 0.01231 0.01778 -0.02794 0.00074 118 3PX 0.00069 -0.00092 -0.00097 0.00074 -0.00015 119 3PY 0.00182 -0.00129 -0.00160 0.00104 0.00002 120 3PZ 0.00062 0.00032 -0.00016 0.00012 -0.00004 121 13 H 1S -0.04067 0.00921 0.01485 -0.00055 -0.00316 122 2S -0.03718 0.01024 0.02522 0.00035 -0.00295 123 3PX 0.00177 -0.00078 -0.00177 0.00019 -0.00006 124 3PY 0.00018 -0.00057 -0.00164 0.00032 -0.00013 125 3PZ -0.00095 0.00025 0.00082 -0.00034 -0.00005 126 14 H 1S 0.08453 0.06510 -0.02929 -0.08633 -0.00121 127 2S 0.01491 0.06218 -0.02936 -0.08203 0.00057 128 3PX -0.00557 0.00102 0.00096 0.00278 0.00014 129 3PY 0.00200 0.00083 0.00274 -0.00112 -0.00003 130 3PZ 0.00633 0.00290 -0.00105 -0.00027 -0.00011 131 15 H 1S 0.08452 0.06541 0.02917 0.08611 -0.00114 132 2S 0.01491 0.06248 0.02927 0.08181 0.00065 133 3PX -0.00560 0.00100 -0.00096 -0.00279 0.00014 134 3PY -0.00199 -0.00083 0.00275 -0.00111 0.00003 135 3PZ -0.00631 -0.00290 -0.00104 -0.00025 0.00011 136 16 H 1S -0.04063 0.00917 -0.01490 0.00050 -0.00316 137 2S -0.03713 0.01019 -0.02526 -0.00043 -0.00295 138 3PX 0.00177 -0.00077 0.00177 -0.00019 -0.00006 139 3PY -0.00018 0.00057 -0.00164 0.00031 0.00013 140 3PZ 0.00095 -0.00025 0.00082 -0.00034 0.00005 141 17 H 1S 0.04361 -0.01569 0.02658 -0.01268 -0.00151 142 2S 0.04924 -0.02626 0.03337 -0.01125 -0.00179 143 3PX -0.00030 0.00050 -0.00045 -0.00010 0.00008 144 3PY -0.00076 0.00015 -0.00040 0.00026 0.00003 145 3PZ 0.00014 -0.00053 0.00035 -0.00009 -0.00007 146 18 H 1S -0.02651 0.00246 0.01324 -0.00405 -0.00024 147 2S -0.02602 0.00517 0.01364 -0.01153 -0.00029 148 3PX -0.00025 0.00038 0.00029 -0.00036 0.00010 149 3PY -0.00096 0.00052 0.00051 -0.00029 0.00002 150 3PZ -0.00095 0.00032 0.00048 -0.00010 0.00005 71 72 73 74 75 71 4YY 0.00136 72 4ZZ -0.00033 0.00089 73 4XY 0.00000 0.00000 0.00097 74 4XZ 0.00000 0.00000 0.00014 0.00144 75 4YZ -0.00039 0.00019 0.00000 0.00000 0.00056 76 6 C 1S -0.00368 0.00190 0.00446 -0.00137 0.00215 77 2S 0.00603 -0.00437 -0.00843 0.00239 -0.00395 78 2PX 0.00876 -0.00498 -0.00114 0.00072 -0.00468 79 2PY 0.00392 0.00512 0.00909 -0.00486 0.00381 80 2PZ 0.00337 -0.00700 -0.00479 -0.00630 0.00576 81 3S 0.00701 -0.00451 -0.00892 0.00324 -0.00366 82 3PX 0.00431 -0.00194 -0.00113 -0.00035 -0.00232 83 3PY 0.00105 0.00199 0.00451 -0.00236 0.00148 84 3PZ 0.00154 -0.00294 -0.00232 -0.00196 0.00273 85 4XX -0.00039 0.00022 -0.00012 -0.00021 0.00044 86 4YY 0.00042 -0.00047 0.00028 -0.00051 -0.00012 87 4ZZ -0.00048 0.00057 0.00042 0.00051 -0.00010 88 4XY 0.00043 0.00014 0.00044 -0.00016 0.00005 89 4XZ 0.00010 -0.00001 0.00020 0.00058 -0.00023 90 4YZ 0.00003 0.00022 0.00000 -0.00038 0.00010 91 7 H 1S 0.00069 -0.00053 -0.00074 -0.00123 -0.00127 92 2S 0.00135 -0.00145 -0.00081 -0.00185 -0.00203 93 3PX -0.00006 0.00003 0.00003 0.00003 0.00008 94 3PY 0.00002 0.00000 -0.00002 -0.00001 -0.00002 95 3PZ -0.00003 -0.00001 0.00003 0.00003 0.00005 96 8 H 1S -0.00043 0.00001 -0.00070 0.00039 0.00039 97 2S -0.00140 0.00048 -0.00109 0.00048 0.00051 98 3PX 0.00004 0.00001 -0.00001 0.00000 -0.00002 99 3PY 0.00000 0.00001 0.00005 0.00001 0.00000 100 3PZ 0.00001 0.00001 0.00001 0.00000 -0.00002 101 9 H 1S -0.00044 0.00002 0.00070 -0.00038 0.00039 102 2S -0.00140 0.00049 0.00109 -0.00048 0.00051 103 3PX 0.00004 0.00001 0.00001 0.00000 -0.00002 104 3PY 0.00000 -0.00001 0.00005 0.00001 0.00000 105 3PZ -0.00001 -0.00001 0.00001 0.00000 0.00002 106 10 H 1S -0.00147 0.00378 0.00054 0.00625 -0.00451 107 2S -0.00319 0.00480 0.00266 0.00686 -0.00310 108 3PX 0.00018 -0.00007 -0.00004 0.00001 -0.00014 109 3PY 0.00008 0.00007 0.00020 -0.00003 0.00007 110 3PZ 0.00008 0.00000 -0.00017 0.00018 -0.00019 111 11 H 1S -0.00089 0.00152 0.00052 -0.00025 0.00005 112 2S -0.00155 0.00232 0.00154 0.00110 -0.00044 113 3PX -0.00006 -0.00002 -0.00008 -0.00003 0.00010 114 3PY 0.00003 -0.00003 0.00001 0.00005 -0.00001 115 3PZ 0.00004 -0.00002 0.00005 0.00005 -0.00007 116 12 H 1S -0.00149 0.00382 -0.00055 -0.00626 -0.00449 117 2S -0.00320 0.00484 -0.00266 -0.00686 -0.00307 118 3PX 0.00018 -0.00007 0.00004 -0.00002 -0.00014 119 3PY -0.00009 -0.00007 0.00020 -0.00003 -0.00007 120 3PZ -0.00008 0.00000 -0.00018 0.00018 0.00019 121 13 H 1S 0.00826 -0.00182 -0.00145 0.00313 -0.00051 122 2S 0.00674 -0.00140 -0.00353 0.00414 0.00021 123 3PX -0.00009 -0.00001 0.00001 -0.00011 -0.00004 124 3PY 0.00033 -0.00016 0.00021 -0.00005 -0.00011 125 3PZ 0.00003 0.00010 -0.00010 -0.00011 -0.00013 126 14 H 1S -0.00795 0.00292 -0.00339 -0.01204 0.00412 127 2S -0.00663 0.00434 -0.00340 -0.01241 0.00395 128 3PX 0.00003 0.00020 0.00010 0.00035 0.00007 129 3PY -0.00015 0.00005 -0.00025 0.00006 0.00002 130 3PZ -0.00038 0.00005 0.00006 -0.00010 0.00019 131 15 H 1S -0.00796 0.00286 0.00339 0.01206 0.00408 132 2S -0.00664 0.00427 0.00339 0.01242 0.00391 133 3PX 0.00003 0.00020 -0.00010 -0.00035 0.00007 134 3PY 0.00015 -0.00005 -0.00025 0.00006 -0.00002 135 3PZ 0.00038 -0.00005 0.00006 -0.00010 -0.00019 136 16 H 1S 0.00825 -0.00181 0.00146 -0.00314 -0.00048 137 2S 0.00673 -0.00138 0.00353 -0.00415 0.00023 138 3PX -0.00009 -0.00001 -0.00001 0.00011 -0.00004 139 3PY -0.00033 0.00017 0.00021 -0.00005 0.00011 140 3PZ -0.00003 -0.00010 -0.00010 -0.00011 0.00013 141 17 H 1S 0.00070 -0.00053 0.00073 0.00122 -0.00127 142 2S 0.00136 -0.00146 0.00081 0.00184 -0.00203 143 3PX -0.00006 0.00003 -0.00003 -0.00003 0.00008 144 3PY -0.00002 0.00000 -0.00002 -0.00001 0.00002 145 3PZ 0.00003 0.00001 0.00003 0.00003 -0.00005 146 18 H 1S -0.00089 0.00152 -0.00051 0.00026 0.00006 147 2S -0.00155 0.00234 -0.00154 -0.00109 -0.00042 148 3PX -0.00006 -0.00003 0.00008 0.00003 0.00010 149 3PY -0.00003 0.00003 0.00001 0.00005 0.00001 150 3PZ -0.00004 0.00002 0.00005 0.00005 0.00007 76 77 78 79 80 76 6 C 1S 2.05173 77 2S -0.05494 0.30880 78 2PX 0.00002 -0.00075 0.38669 79 2PY -0.00026 -0.00155 0.00684 0.38974 80 2PZ -0.00014 0.00343 0.00311 0.00482 0.39322 81 3S -0.18515 0.27828 -0.00894 -0.02236 0.01236 82 3PX 0.00267 -0.00097 0.16692 -0.00274 0.00363 83 3PY 0.00610 -0.00371 -0.00357 0.16496 0.00167 84 3PZ -0.00352 0.00399 -0.00252 -0.00229 0.16861 85 4XX -0.01430 -0.00715 -0.00646 -0.00032 0.00973 86 4YY -0.01412 -0.00686 0.01475 0.00325 0.00765 87 4ZZ -0.01365 -0.00774 -0.00770 -0.00219 -0.01872 88 4XY 0.00031 0.00018 0.00078 0.01666 -0.00008 89 4XZ 0.00030 -0.00016 0.00942 -0.00070 -0.00889 90 4YZ 0.00046 -0.00046 -0.00034 0.00678 -0.00087 91 7 H 1S -0.00228 0.00597 -0.00138 -0.00523 -0.00361 92 2S -0.00329 0.00993 -0.00419 -0.01607 -0.00274 93 3PX 0.00012 -0.00007 -0.00018 0.00027 0.00014 94 3PY 0.00014 -0.00010 0.00012 -0.00010 -0.00012 95 3PZ -0.00005 -0.00005 -0.00006 0.00002 -0.00035 96 8 H 1S -0.00695 0.01674 -0.03022 -0.00397 0.01122 97 2S -0.00910 0.02203 -0.05474 -0.01467 0.01124 98 3PX 0.00025 -0.00033 0.00100 0.00013 -0.00049 99 3PY 0.00021 -0.00041 0.00104 0.00035 -0.00063 100 3PZ 0.00010 -0.00039 0.00076 0.00004 -0.00056 101 9 H 1S 0.00174 -0.00088 0.00107 0.00340 0.00378 102 2S 0.00075 -0.00067 -0.00827 0.00541 -0.00703 103 3PX 0.00018 -0.00050 0.00111 0.00027 -0.00054 104 3PY 0.00003 -0.00029 0.00048 0.00017 -0.00044 105 3PZ 0.00003 0.00013 -0.00030 0.00008 0.00037 106 10 H 1S -0.05367 0.10332 -0.05345 -0.01141 -0.26000 107 2S -0.01006 0.02850 -0.05062 -0.01364 -0.24734 108 3PX -0.00119 0.00184 0.00676 0.00036 -0.00241 109 3PY -0.00036 0.00013 0.00037 0.00747 0.00012 110 3PZ -0.00538 0.00961 -0.00251 -0.00002 -0.00636 111 11 H 1S 0.00776 -0.02039 0.01407 -0.00007 -0.03203 112 2S 0.01176 -0.02572 0.02285 0.00410 -0.07522 113 3PX -0.00078 0.00173 -0.00401 -0.00004 0.00365 114 3PY 0.00004 -0.00001 0.00020 -0.00029 0.00002 115 3PZ 0.00026 -0.00048 0.00251 0.00005 -0.00215 116 12 H 1S 0.00081 0.00264 0.00063 0.00118 0.00148 117 2S -0.00068 0.00417 -0.00501 0.00161 0.00633 118 3PX -0.00007 0.00000 0.00017 -0.00009 0.00011 119 3PY 0.00026 -0.00054 -0.00040 0.00132 -0.00078 120 3PZ -0.00013 0.00010 0.00002 -0.00046 0.00007 121 13 H 1S -0.00658 0.01310 0.01543 -0.02835 0.00698 122 2S -0.00811 0.01586 0.01928 -0.04874 0.01626 123 3PX 0.00020 -0.00043 -0.00033 0.00115 -0.00029 124 3PY 0.00024 -0.00041 -0.00028 0.00108 -0.00021 125 3PZ -0.00020 0.00030 0.00049 -0.00069 0.00031 126 14 H 1S 0.00838 -0.01956 -0.02264 0.02431 0.01267 127 2S 0.01092 -0.02177 -0.04769 0.04928 0.02262 128 3PX 0.00049 -0.00085 -0.00241 0.00267 -0.00038 129 3PY -0.00065 0.00130 0.00285 -0.00393 -0.00007 130 3PZ 0.00039 -0.00090 -0.00106 0.00132 0.00025 131 15 H 1S 0.00757 -0.02056 -0.02526 0.01016 -0.02305 132 2S 0.01012 -0.02325 -0.04731 0.02031 -0.05138 133 3PX 0.00052 -0.00087 -0.00230 0.00260 -0.00121 134 3PY -0.00075 0.00165 0.00326 -0.00307 0.00217 135 3PZ 0.00006 -0.00004 -0.00055 0.00106 -0.00081 136 16 H 1S -0.05488 0.10635 0.13610 0.22214 0.05501 137 2S -0.01303 0.03315 0.13048 0.21006 0.05338 138 3PX 0.00285 -0.00500 0.00340 -0.00605 -0.00120 139 3PY 0.00469 -0.00831 -0.00606 -0.00317 -0.00189 140 3PZ 0.00118 -0.00165 -0.00118 -0.00202 0.00720 141 17 H 1S 0.00830 -0.01884 0.02847 -0.01648 -0.00670 142 2S 0.01030 -0.02085 0.05901 -0.03207 -0.01212 143 3PX -0.00076 0.00138 -0.00490 0.00099 0.00203 144 3PY -0.00014 0.00039 -0.00007 0.00003 -0.00005 145 3PZ 0.00056 -0.00111 0.00292 -0.00071 -0.00159 146 18 H 1S 0.00062 -0.00247 -0.00150 0.00478 0.01108 147 2S -0.00194 0.00234 -0.01123 -0.00038 0.00778 148 3PX -0.00008 -0.00003 -0.00048 0.00039 -0.00026 149 3PY -0.00017 -0.00017 0.00022 -0.00014 -0.00110 150 3PZ 0.00016 -0.00042 0.00005 0.00055 0.00029 81 82 83 84 85 81 3S 0.27473 82 3PX -0.00492 0.07673 83 3PY -0.01467 -0.00548 0.07267 84 3PZ 0.01074 -0.00079 -0.00166 0.07401 85 4XX -0.00550 -0.00254 -0.00021 0.00415 0.00109 86 4YY -0.00576 0.00604 0.00164 0.00278 0.00008 87 4ZZ -0.00617 -0.00314 -0.00081 -0.00781 -0.00026 88 4XY 0.00014 0.00062 0.00671 -0.00022 -0.00016 89 4XZ -0.00003 0.00338 -0.00029 -0.00360 -0.00037 90 4YZ -0.00091 -0.00012 0.00272 -0.00045 0.00005 91 7 H 1S 0.00736 0.00923 0.00399 -0.00439 -0.00032 92 2S 0.01246 0.00882 -0.00037 -0.00437 -0.00066 93 3PX -0.00030 -0.00002 0.00027 0.00014 0.00005 94 3PY -0.00002 0.00025 0.00000 -0.00015 -0.00002 95 3PZ -0.00034 0.00001 -0.00002 -0.00024 0.00000 96 8 H 1S 0.03160 -0.02585 0.00959 0.00865 -0.00053 97 2S 0.03709 -0.03817 0.00424 0.00910 -0.00024 98 3PX 0.00015 0.00036 0.00012 -0.00034 0.00003 99 3PY -0.00042 0.00051 0.00032 -0.00020 0.00002 100 3PZ -0.00038 0.00050 -0.00030 -0.00045 0.00002 101 9 H 1S -0.01957 0.00757 0.00368 0.00764 -0.00101 102 2S -0.02143 0.00283 0.00485 0.00173 -0.00187 103 3PX -0.00097 0.00093 -0.00013 -0.00022 0.00005 104 3PY -0.00029 0.00027 0.00015 -0.00029 0.00009 105 3PZ -0.00008 -0.00010 0.00036 0.00038 0.00002 106 10 H 1S 0.09069 -0.02473 -0.00500 -0.10933 -0.00832 107 2S 0.02026 -0.02296 -0.00552 -0.10352 -0.00704 108 3PX 0.00147 0.00294 0.00002 -0.00114 -0.00023 109 3PY -0.00027 0.00005 0.00318 -0.00005 -0.00002 110 3PZ 0.00879 -0.00116 -0.00007 -0.00261 -0.00031 111 11 H 1S -0.03532 0.02098 -0.00386 -0.01793 -0.00360 112 2S -0.03808 0.02030 -0.00116 -0.03361 -0.00559 113 3PX 0.00202 -0.00190 0.00003 0.00179 0.00004 114 3PY -0.00038 -0.00010 -0.00009 0.00003 0.00000 115 3PZ 0.00036 0.00031 0.00016 -0.00063 -0.00011 116 12 H 1S -0.01304 0.00672 0.00595 -0.00542 0.00120 117 2S -0.00871 0.00280 0.00492 -0.00234 0.00172 118 3PX 0.00048 0.00023 -0.00006 0.00007 -0.00003 119 3PY -0.00123 -0.00040 0.00096 -0.00060 -0.00013 120 3PZ 0.00072 -0.00015 -0.00051 0.00023 0.00000 121 13 H 1S 0.04258 0.01484 -0.02341 0.01188 0.00084 122 2S 0.04718 0.01645 -0.03406 0.01541 0.00121 123 3PX -0.00065 -0.00023 0.00062 -0.00037 -0.00006 124 3PY 0.00017 0.00002 0.00044 0.00002 -0.00004 125 3PZ 0.00033 0.00051 -0.00035 0.00005 0.00005 126 14 H 1S -0.03596 -0.01002 0.01343 0.00130 0.00475 127 2S -0.03418 -0.01772 0.02211 0.00606 0.00469 128 3PX -0.00041 -0.00099 0.00093 0.00004 0.00005 129 3PY 0.00101 0.00127 -0.00178 0.00003 0.00005 130 3PZ -0.00165 -0.00085 0.00088 0.00004 0.00017 131 15 H 1S -0.02663 -0.02257 0.00810 -0.00506 0.00285 132 2S -0.02449 -0.02979 0.00916 -0.01575 0.00189 133 3PX -0.00065 -0.00065 0.00084 -0.00054 0.00006 134 3PY 0.00196 0.00164 -0.00165 0.00106 0.00000 135 3PZ 0.00057 0.00014 0.00027 -0.00041 -0.00018 136 16 H 1S 0.08539 0.05613 0.09074 0.02001 -0.00351 137 2S 0.01757 0.05435 0.08631 0.01794 -0.00195 138 3PX -0.00431 0.00159 -0.00261 -0.00049 0.00005 139 3PY -0.00745 -0.00255 -0.00111 -0.00081 0.00021 140 3PZ -0.00123 -0.00047 -0.00082 0.00313 0.00024 141 17 H 1S -0.03632 0.01019 -0.00486 -0.00843 0.00430 142 2S -0.03147 0.01910 -0.01138 -0.00918 0.00212 143 3PX 0.00083 -0.00211 0.00047 0.00078 0.00016 144 3PY 0.00128 -0.00041 -0.00002 0.00030 -0.00026 145 3PZ -0.00152 0.00153 -0.00039 -0.00083 -0.00013 146 18 H 1S 0.00411 -0.00838 0.00039 0.00957 0.00083 147 2S 0.00926 -0.01214 -0.00016 0.00733 0.00110 148 3PX -0.00026 -0.00050 0.00028 -0.00005 0.00000 149 3PY -0.00034 -0.00002 -0.00037 -0.00048 -0.00003 150 3PZ -0.00040 -0.00027 0.00014 0.00027 0.00003 86 87 88 89 90 86 4YY 0.00132 87 4ZZ -0.00056 0.00174 88 4XY 0.00016 -0.00008 0.00116 89 4XZ 0.00016 0.00020 -0.00001 0.00070 90 4YZ 0.00003 -0.00005 0.00017 -0.00013 0.00030 91 7 H 1S 0.00047 0.00021 0.00018 -0.00018 -0.00093 92 2S 0.00086 -0.00022 0.00046 -0.00034 -0.00138 93 3PX -0.00004 0.00001 0.00003 0.00000 0.00000 94 3PY 0.00002 0.00001 -0.00003 0.00000 0.00000 95 3PZ -0.00003 0.00002 -0.00003 0.00001 0.00000 96 8 H 1S -0.00083 0.00032 -0.00204 -0.00045 0.00033 97 2S -0.00214 0.00071 -0.00310 -0.00093 0.00043 98 3PX 0.00004 -0.00004 0.00006 0.00003 -0.00002 99 3PY 0.00003 0.00001 0.00011 0.00004 -0.00003 100 3PZ 0.00001 -0.00002 0.00007 0.00001 -0.00002 101 9 H 1S 0.00001 0.00162 -0.00020 -0.00002 0.00040 102 2S -0.00077 0.00312 -0.00039 -0.00039 0.00043 103 3PX 0.00005 -0.00004 0.00011 0.00004 -0.00001 104 3PY 0.00003 -0.00007 0.00009 0.00004 -0.00004 105 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00967 0.01214 -0.00024 0.00476 -0.00004 107 2S -0.00861 0.01441 -0.00052 0.00468 -0.00032 108 3PX 0.00019 -0.00004 0.00003 0.00018 0.00001 109 3PY 0.00007 -0.00004 0.00033 0.00001 0.00010 110 3PZ -0.00040 0.00013 0.00001 0.00009 0.00000 111 11 H 1S -0.00221 0.00887 0.00022 -0.00371 0.00015 112 2S -0.00236 0.01066 0.00052 -0.00106 0.00006 113 3PX -0.00012 -0.00010 0.00000 -0.00013 -0.00001 114 3PY 0.00001 -0.00001 -0.00021 0.00001 0.00006 115 3PZ 0.00017 -0.00014 0.00001 0.00033 0.00000 116 12 H 1S -0.00024 -0.00008 -0.00044 -0.00082 0.00099 117 2S -0.00074 -0.00035 -0.00070 -0.00160 0.00161 118 3PX 0.00006 0.00000 0.00003 0.00002 -0.00003 119 3PY 0.00011 0.00007 0.00009 0.00002 -0.00004 120 3PZ -0.00005 -0.00001 -0.00001 0.00001 -0.00001 121 13 H 1S -0.00190 -0.00017 -0.00083 0.00044 -0.00004 122 2S -0.00236 -0.00063 -0.00142 0.00045 -0.00057 123 3PX 0.00010 -0.00001 0.00006 -0.00002 0.00000 124 3PY 0.00008 0.00001 0.00007 0.00000 0.00000 125 3PZ -0.00003 -0.00002 -0.00004 -0.00001 0.00001 126 14 H 1S 0.00147 -0.00294 -0.00318 -0.00443 0.00403 127 2S 0.00015 -0.00227 -0.00067 -0.00558 0.00465 128 3PX -0.00025 0.00019 0.00020 0.00005 -0.00002 129 3PY -0.00005 -0.00006 -0.00026 0.00007 -0.00003 130 3PZ 0.00002 -0.00002 -0.00013 -0.00002 0.00002 131 15 H 1S -0.00476 0.00467 -0.00222 0.00464 -0.00338 132 2S -0.00672 0.00690 -0.00069 0.00415 -0.00248 133 3PX -0.00008 0.00003 0.00015 -0.00018 0.00021 134 3PY 0.00002 -0.00018 -0.00009 0.00001 -0.00001 135 3PZ 0.00004 0.00005 0.00024 -0.00006 0.00005 136 16 H 1S 0.00637 -0.00920 0.01051 0.00154 0.00326 137 2S 0.00803 -0.00796 0.01055 0.00137 0.00304 138 3PX 0.00013 0.00012 -0.00023 0.00014 -0.00011 139 3PY -0.00010 0.00040 -0.00014 -0.00011 -0.00003 140 3PZ 0.00010 -0.00027 -0.00012 -0.00019 -0.00003 141 17 H 1S 0.00152 -0.00260 -0.00678 0.00049 0.00156 142 2S 0.00306 -0.00285 -0.00679 0.00245 0.00096 143 3PX -0.00019 -0.00001 -0.00014 -0.00023 0.00008 144 3PY 0.00000 0.00010 0.00009 0.00008 -0.00002 145 3PZ 0.00004 0.00021 -0.00008 0.00000 0.00001 146 18 H 1S -0.00001 -0.00039 0.00050 -0.00009 0.00080 147 2S -0.00070 -0.00018 -0.00021 -0.00058 0.00105 148 3PX -0.00002 0.00001 0.00000 -0.00001 0.00001 149 3PY -0.00003 0.00005 -0.00002 0.00003 0.00003 150 3PZ 0.00002 -0.00002 0.00003 0.00001 0.00003 91 92 93 94 95 91 7 H 1S 0.21907 92 2S 0.18682 0.17557 93 3PX 0.00416 0.00280 0.00022 94 3PY 0.00699 0.00475 0.00013 0.00036 95 3PZ -0.00127 -0.00086 -0.00003 -0.00005 0.00016 96 8 H 1S -0.02428 -0.02780 -0.00055 -0.00044 -0.00032 97 2S -0.03087 -0.03427 -0.00036 -0.00089 -0.00076 98 3PX -0.00031 -0.00053 -0.00005 0.00005 0.00002 99 3PY -0.00011 0.00036 0.00005 -0.00009 -0.00004 100 3PZ 0.00064 0.00082 0.00002 -0.00002 -0.00002 101 9 H 1S 0.00047 0.00697 0.00075 -0.00073 0.00040 102 2S 0.00657 0.01226 0.00125 -0.00093 0.00058 103 3PX -0.00005 0.00010 -0.00002 0.00003 0.00001 104 3PY 0.00108 0.00152 0.00007 -0.00006 -0.00001 105 3PZ -0.00004 0.00014 0.00002 -0.00003 0.00000 106 10 H 1S 0.00313 0.00329 -0.00008 0.00002 0.00024 107 2S -0.00272 -0.00505 0.00002 -0.00006 0.00025 108 3PX 0.00002 -0.00001 -0.00001 0.00000 0.00000 109 3PY 0.00027 0.00014 0.00001 0.00000 0.00002 110 3PZ 0.00023 0.00037 0.00000 0.00000 0.00001 111 11 H 1S 0.00013 -0.00482 0.00003 0.00000 0.00020 112 2S -0.00084 -0.00612 0.00013 0.00001 0.00032 113 3PX -0.00017 -0.00019 0.00000 0.00001 0.00000 114 3PY -0.00055 -0.00088 -0.00003 0.00002 0.00002 115 3PZ -0.00021 -0.00011 -0.00001 0.00001 0.00000 116 12 H 1S -0.01266 -0.01320 -0.00020 -0.00046 -0.00068 117 2S -0.01515 -0.01553 -0.00041 -0.00065 -0.00142 118 3PX 0.00040 0.00086 -0.00008 0.00000 -0.00007 119 3PY 0.00048 0.00073 -0.00001 0.00000 -0.00001 120 3PZ 0.00061 0.00077 -0.00004 0.00001 -0.00003 121 13 H 1S -0.01483 -0.01383 -0.00071 -0.00011 0.00025 122 2S -0.01383 -0.01207 -0.00122 0.00010 0.00020 123 3PX 0.00071 0.00123 -0.00010 0.00002 -0.00005 124 3PY -0.00011 0.00010 -0.00002 0.00000 0.00000 125 3PZ -0.00025 -0.00020 -0.00005 0.00000 -0.00003 126 14 H 1S -0.00026 -0.00363 0.00021 -0.00009 0.00012 127 2S -0.00486 -0.00875 0.00038 -0.00024 -0.00006 128 3PX -0.00052 -0.00089 0.00002 0.00000 0.00002 129 3PY -0.00039 -0.00070 0.00003 0.00000 0.00002 130 3PZ 0.00001 -0.00019 0.00000 0.00000 0.00001 131 15 H 1S -0.00987 -0.02267 0.00057 -0.00009 0.00045 132 2S -0.02369 -0.03732 0.00074 -0.00037 0.00060 133 3PX -0.00038 -0.00049 0.00002 -0.00001 0.00001 134 3PY -0.00054 -0.00069 0.00003 -0.00001 0.00002 135 3PZ 0.00027 0.00068 -0.00002 0.00000 -0.00002 136 16 H 1S 0.00047 -0.00227 0.00005 -0.00013 -0.00019 137 2S -0.00227 -0.00314 -0.00002 -0.00019 -0.00021 138 3PX -0.00005 0.00002 0.00001 0.00000 0.00000 139 3PY 0.00013 0.00019 0.00000 0.00001 0.00000 140 3PZ -0.00019 -0.00021 0.00000 0.00000 0.00000 141 17 H 1S -0.00834 -0.01647 -0.00059 0.00050 0.00017 142 2S -0.01647 -0.02382 -0.00093 0.00060 0.00041 143 3PX -0.00059 -0.00093 -0.00003 0.00002 0.00001 144 3PY -0.00050 -0.00060 -0.00002 0.00002 0.00001 145 3PZ -0.00017 -0.00041 -0.00001 0.00001 0.00001 146 18 H 1S -0.02286 -0.04783 0.00129 0.00082 -0.00516 147 2S -0.05020 -0.05902 0.00002 -0.00112 -0.00450 148 3PX -0.00287 -0.00232 0.00003 -0.00015 0.00008 149 3PY -0.00444 -0.00418 -0.00011 -0.00007 0.00004 150 3PZ 0.00172 -0.00055 0.00016 0.00020 -0.00016 96 97 98 99 100 96 8 H 1S 0.21898 97 2S 0.18730 0.17802 98 3PX 0.00501 0.00338 0.00025 99 3PY 0.00188 0.00122 0.00004 0.00016 100 3PZ -0.00610 -0.00409 -0.00013 -0.00006 0.00033 101 9 H 1S -0.02282 -0.04874 -0.00260 0.00143 -0.00457 102 2S -0.04874 -0.05737 -0.00382 0.00092 -0.00258 103 3PX -0.00260 -0.00383 0.00000 0.00003 -0.00008 104 3PY -0.00143 -0.00091 -0.00003 0.00008 0.00013 105 3PZ 0.00457 0.00258 0.00008 0.00013 -0.00029 106 10 H 1S 0.00310 0.00842 -0.00006 0.00010 0.00004 107 2S -0.00354 0.00095 -0.00036 0.00018 -0.00003 108 3PX -0.00028 -0.00068 0.00003 0.00002 0.00002 109 3PY -0.00037 -0.00066 0.00001 0.00001 0.00001 110 3PZ 0.00037 0.00069 -0.00001 -0.00001 -0.00001 111 11 H 1S -0.02465 -0.02810 -0.00065 0.00019 0.00040 112 2S -0.03017 -0.03206 -0.00128 0.00001 0.00013 113 3PX 0.00024 0.00072 -0.00006 -0.00005 -0.00003 114 3PY -0.00009 0.00024 -0.00006 -0.00008 -0.00003 115 3PZ 0.00072 0.00082 0.00000 -0.00002 -0.00002 116 12 H 1S 0.00175 0.01206 -0.00007 0.00010 0.00013 117 2S 0.01529 0.02701 0.00007 0.00036 0.00000 118 3PX -0.00046 -0.00038 0.00000 -0.00001 0.00002 119 3PY 0.00007 -0.00001 -0.00001 0.00001 0.00000 120 3PZ -0.00001 -0.00022 0.00001 0.00000 0.00000 121 13 H 1S -0.00028 -0.00488 0.00052 -0.00039 -0.00001 122 2S -0.00367 -0.00880 0.00089 -0.00070 0.00020 123 3PX -0.00021 -0.00039 0.00002 -0.00003 0.00000 124 3PY -0.00009 -0.00024 0.00000 0.00000 0.00000 125 3PZ -0.00012 0.00006 0.00002 -0.00002 0.00001 126 14 H 1S -0.00076 0.00189 -0.00008 -0.00016 -0.00001 127 2S 0.00191 0.00659 -0.00018 -0.00004 -0.00005 128 3PX 0.00008 0.00018 0.00000 0.00000 0.00000 129 3PY -0.00016 -0.00004 0.00000 0.00000 0.00000 130 3PZ 0.00001 0.00005 0.00000 0.00000 0.00000 131 15 H 1S 0.00239 0.00511 -0.00004 0.00011 -0.00003 132 2S 0.00511 0.00953 -0.00013 0.00017 -0.00012 133 3PX 0.00004 0.00013 0.00000 0.00000 0.00000 134 3PY -0.00011 -0.00017 0.00000 0.00000 0.00000 135 3PZ -0.00003 -0.00012 0.00000 0.00000 0.00000 136 16 H 1S -0.00985 -0.02365 0.00038 0.00054 0.00027 137 2S -0.02264 -0.03726 0.00049 0.00069 0.00068 138 3PX -0.00057 -0.00074 0.00002 0.00003 0.00002 139 3PY 0.00008 0.00037 -0.00001 -0.00001 0.00000 140 3PZ 0.00045 0.00060 -0.00001 -0.00002 -0.00002 141 17 H 1S 0.00049 0.00660 -0.00005 -0.00108 0.00004 142 2S 0.00700 0.01230 0.00010 -0.00152 -0.00014 143 3PX 0.00075 0.00126 -0.00002 -0.00007 -0.00002 144 3PY 0.00073 0.00093 -0.00003 -0.00006 -0.00003 145 3PZ -0.00040 -0.00058 -0.00001 -0.00001 0.00000 146 18 H 1S 0.02565 0.04651 -0.00032 0.00127 0.00045 147 2S 0.04736 0.06817 -0.00002 0.00154 0.00014 148 3PX 0.00106 0.00119 -0.00002 0.00005 -0.00001 149 3PY -0.00089 -0.00090 0.00002 -0.00007 -0.00001 150 3PZ 0.00000 0.00049 0.00000 0.00001 0.00001 101 102 103 104 105 101 9 H 1S 0.21897 102 2S 0.18730 0.17801 103 3PX 0.00501 0.00338 0.00025 104 3PY -0.00188 -0.00122 -0.00004 0.00016 105 3PZ 0.00610 0.00409 0.00013 -0.00006 0.00033 106 10 H 1S 0.00177 0.01208 -0.00007 -0.00010 -0.00013 107 2S 0.01531 0.02703 0.00007 -0.00036 0.00000 108 3PX -0.00046 -0.00038 0.00000 0.00001 -0.00002 109 3PY -0.00007 0.00001 0.00001 0.00001 0.00000 110 3PZ 0.00001 0.00022 -0.00001 0.00000 0.00000 111 11 H 1S 0.02563 0.04648 -0.00032 -0.00126 -0.00045 112 2S 0.04734 0.06813 -0.00002 -0.00154 -0.00014 113 3PX 0.00106 0.00119 -0.00002 -0.00005 0.00001 114 3PY 0.00089 0.00090 -0.00002 -0.00007 -0.00001 115 3PZ 0.00000 -0.00049 0.00000 0.00001 0.00001 116 12 H 1S 0.00312 0.00847 -0.00006 -0.00010 -0.00004 117 2S -0.00350 0.00101 -0.00036 -0.00018 0.00003 118 3PX -0.00028 -0.00068 0.00003 -0.00002 -0.00002 119 3PY 0.00037 0.00066 -0.00001 0.00001 0.00001 120 3PZ -0.00038 -0.00070 0.00001 -0.00001 -0.00001 121 13 H 1S -0.00986 -0.02366 0.00038 -0.00054 -0.00027 122 2S -0.02265 -0.03727 0.00049 -0.00069 -0.00068 123 3PX -0.00057 -0.00074 0.00002 -0.00003 -0.00002 124 3PY -0.00009 -0.00037 0.00001 -0.00001 0.00000 125 3PZ -0.00045 -0.00060 0.00001 -0.00002 -0.00002 126 14 H 1S 0.00239 0.00509 -0.00004 -0.00011 0.00003 127 2S 0.00509 0.00948 -0.00013 -0.00017 0.00012 128 3PX 0.00004 0.00013 0.00000 0.00000 0.00000 129 3PY 0.00011 0.00017 0.00000 0.00000 0.00000 130 3PZ 0.00003 0.00012 0.00000 0.00000 0.00000 131 15 H 1S -0.00074 0.00194 -0.00008 0.00016 0.00001 132 2S 0.00192 0.00664 -0.00018 0.00004 0.00005 133 3PX 0.00008 0.00018 0.00000 0.00000 0.00000 134 3PY 0.00016 0.00004 0.00000 0.00000 0.00000 135 3PZ -0.00001 -0.00006 0.00000 0.00000 0.00000 136 16 H 1S -0.00029 -0.00492 0.00052 0.00039 0.00001 137 2S -0.00369 -0.00884 0.00089 0.00070 -0.00020 138 3PX -0.00021 -0.00039 0.00002 0.00003 0.00000 139 3PY 0.00009 0.00024 0.00000 0.00000 0.00000 140 3PZ 0.00012 -0.00006 -0.00002 -0.00002 0.00001 141 17 H 1S -0.02428 -0.03088 -0.00031 0.00011 -0.00064 142 2S -0.02780 -0.03427 -0.00053 -0.00036 -0.00081 143 3PX -0.00055 -0.00036 -0.00005 -0.00005 -0.00002 144 3PY 0.00044 0.00089 -0.00005 -0.00009 -0.00002 145 3PZ 0.00032 0.00076 -0.00002 -0.00004 -0.00002 146 18 H 1S -0.02463 -0.02808 -0.00065 -0.00019 -0.00039 147 2S -0.03015 -0.03204 -0.00128 -0.00001 -0.00013 148 3PX 0.00025 0.00072 -0.00006 0.00005 0.00003 149 3PY 0.00009 -0.00024 0.00006 -0.00008 -0.00003 150 3PZ -0.00072 -0.00082 0.00000 -0.00002 -0.00002 106 107 108 109 110 106 10 H 1S 0.21875 107 2S 0.18788 0.18132 108 3PX 0.00135 0.00084 0.00015 109 3PY -0.00015 -0.00020 0.00001 0.00015 110 3PZ 0.00788 0.00524 0.00005 0.00000 0.00043 111 11 H 1S 0.02924 0.05503 0.00117 -0.00004 -0.00047 112 2S 0.05503 0.08154 0.00133 0.00006 0.00007 113 3PX -0.00117 -0.00133 -0.00009 0.00000 0.00002 114 3PY -0.00004 0.00006 0.00000 -0.00001 0.00000 115 3PZ 0.00047 -0.00007 0.00002 0.00000 0.00001 116 12 H 1S -0.00308 -0.00572 -0.00007 -0.00045 -0.00005 117 2S -0.00576 -0.00932 -0.00010 -0.00060 -0.00007 118 3PX -0.00007 -0.00010 0.00000 0.00000 0.00000 119 3PY 0.00046 0.00061 0.00000 0.00004 0.00000 120 3PZ 0.00005 0.00007 0.00000 0.00000 0.00000 121 13 H 1S 0.00012 -0.00089 0.00017 -0.00055 0.00021 122 2S -0.00486 -0.00619 0.00019 -0.00088 0.00011 123 3PX -0.00002 -0.00013 0.00000 0.00003 -0.00001 124 3PY 0.00000 0.00001 -0.00001 0.00002 -0.00001 125 3PZ -0.00020 -0.00032 0.00000 -0.00002 0.00000 126 14 H 1S -0.02467 -0.03021 -0.00024 -0.00009 -0.00072 127 2S -0.02814 -0.03210 -0.00071 0.00024 -0.00082 128 3PX 0.00065 0.00128 -0.00006 0.00006 0.00000 129 3PY 0.00019 0.00001 0.00005 -0.00008 0.00002 130 3PZ -0.00040 -0.00013 -0.00003 0.00003 -0.00002 131 15 H 1S 0.02561 0.04729 -0.00106 0.00089 0.00000 132 2S 0.04644 0.06806 -0.00119 0.00090 0.00049 133 3PX 0.00032 0.00002 -0.00002 0.00002 0.00000 134 3PY -0.00127 -0.00154 0.00005 -0.00007 -0.00001 135 3PZ 0.00045 0.00015 0.00001 0.00001 0.00001 136 16 H 1S -0.02285 -0.05020 0.00287 0.00443 0.00173 137 2S -0.04782 -0.05902 0.00232 0.00418 -0.00054 138 3PX -0.00128 -0.00002 0.00003 -0.00011 -0.00016 139 3PY -0.00081 0.00113 -0.00015 -0.00007 -0.00020 140 3PZ -0.00517 -0.00449 -0.00008 -0.00004 -0.00016 141 17 H 1S -0.01272 -0.01525 0.00039 -0.00048 -0.00061 142 2S -0.01327 -0.01563 0.00086 -0.00073 -0.00077 143 3PX -0.00020 -0.00041 -0.00008 0.00001 0.00004 144 3PY 0.00046 0.00065 0.00000 0.00000 0.00001 145 3PZ 0.00068 0.00142 0.00007 -0.00001 -0.00003 146 18 H 1S -0.00684 -0.00277 -0.00023 -0.00070 -0.00031 147 2S -0.00278 -0.00176 -0.00028 -0.00083 -0.00008 148 3PX 0.00023 0.00028 0.00000 0.00001 0.00001 149 3PY 0.00070 0.00082 0.00001 -0.00001 0.00001 150 3PZ -0.00031 -0.00008 -0.00001 -0.00001 -0.00002 111 112 113 114 115 111 11 H 1S 0.21875 112 2S 0.18788 0.18132 113 3PX -0.00135 -0.00084 0.00015 114 3PY -0.00015 -0.00020 -0.00001 0.00015 115 3PZ -0.00788 -0.00524 0.00005 0.00000 0.00043 116 12 H 1S -0.00686 -0.00278 0.00023 -0.00070 0.00031 117 2S -0.00279 -0.00176 0.00028 -0.00083 0.00008 118 3PX -0.00023 -0.00028 0.00000 -0.00001 0.00001 119 3PY 0.00070 0.00083 -0.00001 -0.00001 -0.00001 120 3PZ 0.00031 0.00008 -0.00001 0.00001 -0.00002 121 13 H 1S 0.00314 -0.00274 -0.00002 0.00027 -0.00023 122 2S 0.00331 -0.00506 0.00001 0.00014 -0.00037 123 3PX 0.00008 -0.00002 -0.00001 -0.00001 0.00000 124 3PY 0.00002 -0.00006 0.00000 0.00000 0.00000 125 3PZ -0.00024 -0.00026 0.00000 -0.00002 0.00001 126 14 H 1S 0.00309 -0.00354 0.00028 -0.00037 -0.00037 127 2S 0.00839 0.00093 0.00068 -0.00066 -0.00069 128 3PX 0.00006 0.00036 0.00003 -0.00001 -0.00001 129 3PY 0.00010 0.00018 -0.00002 0.00001 0.00001 130 3PZ -0.00004 0.00003 0.00002 -0.00001 -0.00001 131 15 H 1S 0.00178 0.01530 0.00046 -0.00007 -0.00002 132 2S 0.01206 0.02699 0.00038 0.00001 -0.00022 133 3PX 0.00007 -0.00007 0.00000 -0.00001 -0.00001 134 3PY -0.00010 -0.00036 -0.00001 0.00001 0.00000 135 3PZ 0.00013 0.00000 -0.00002 0.00000 0.00000 136 16 H 1S -0.01272 -0.01524 -0.00039 -0.00048 0.00061 137 2S -0.01327 -0.01562 -0.00086 -0.00073 0.00077 138 3PX 0.00020 0.00041 -0.00008 -0.00001 0.00004 139 3PY 0.00046 0.00065 0.00000 0.00000 -0.00001 140 3PZ -0.00068 -0.00142 0.00007 0.00001 -0.00003 141 17 H 1S -0.02285 -0.05020 -0.00287 0.00444 -0.00172 142 2S -0.04782 -0.05902 -0.00232 0.00419 0.00054 143 3PX 0.00128 0.00002 0.00003 0.00011 -0.00016 144 3PY -0.00082 0.00112 0.00015 -0.00007 0.00020 145 3PZ 0.00517 0.00449 -0.00008 0.00004 -0.00016 146 18 H 1S -0.00308 -0.00573 0.00007 -0.00045 0.00005 147 2S -0.00576 -0.00932 0.00010 -0.00060 0.00007 148 3PX 0.00007 0.00010 0.00000 0.00000 0.00000 149 3PY 0.00045 0.00060 0.00000 0.00004 0.00000 150 3PZ -0.00005 -0.00007 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.21875 117 2S 0.18789 0.18135 118 3PX 0.00136 0.00085 0.00015 119 3PY 0.00014 0.00019 -0.00001 0.00015 120 3PZ -0.00788 -0.00524 -0.00005 0.00000 0.00043 121 13 H 1S -0.02286 -0.05020 0.00287 -0.00444 -0.00172 122 2S -0.04783 -0.05902 0.00232 -0.00418 0.00055 123 3PX -0.00129 -0.00002 0.00003 0.00012 0.00016 124 3PY 0.00082 -0.00112 0.00015 -0.00007 -0.00020 125 3PZ 0.00516 0.00450 0.00008 -0.00004 -0.00016 126 14 H 1S 0.02567 0.04741 -0.00106 -0.00089 0.00000 127 2S 0.04656 0.06824 -0.00119 -0.00090 -0.00049 128 3PX 0.00033 0.00002 -0.00002 -0.00002 0.00000 129 3PY 0.00127 0.00154 -0.00005 -0.00007 -0.00001 130 3PZ -0.00045 -0.00014 -0.00001 0.00001 0.00001 131 15 H 1S -0.02461 -0.03012 -0.00025 0.00009 0.00072 132 2S -0.02804 -0.03199 -0.00072 -0.00024 0.00082 133 3PX 0.00065 0.00128 -0.00006 -0.00006 0.00000 134 3PY -0.00019 -0.00001 -0.00005 -0.00008 0.00002 135 3PZ 0.00039 0.00012 0.00003 0.00003 -0.00002 136 16 H 1S 0.00016 -0.00077 0.00017 0.00055 -0.00021 137 2S -0.00476 -0.00602 0.00019 0.00088 -0.00011 138 3PX -0.00003 -0.00014 0.00000 -0.00003 0.00001 139 3PY 0.00000 -0.00001 0.00001 0.00002 -0.00001 140 3PZ 0.00020 0.00032 0.00000 -0.00002 0.00000 141 17 H 1S 0.00314 -0.00275 0.00002 -0.00027 -0.00023 142 2S 0.00333 -0.00505 -0.00001 -0.00014 -0.00037 143 3PX -0.00008 0.00002 -0.00001 -0.00001 0.00000 144 3PY -0.00002 0.00006 0.00000 0.00000 0.00000 145 3PZ -0.00024 -0.00026 0.00000 0.00002 0.00001 146 18 H 1S 0.02922 0.05502 0.00117 0.00003 0.00047 147 2S 0.05503 0.08155 0.00133 -0.00006 -0.00007 148 3PX -0.00117 -0.00133 -0.00009 0.00000 -0.00002 149 3PY 0.00004 -0.00006 0.00000 -0.00001 0.00000 150 3PZ -0.00047 0.00006 -0.00002 0.00000 0.00001 121 122 123 124 125 121 13 H 1S 0.21907 122 2S 0.18683 0.17559 123 3PX -0.00415 -0.00280 0.00022 124 3PY 0.00699 0.00475 -0.00013 0.00036 125 3PZ 0.00126 0.00086 -0.00003 0.00005 0.00016 126 14 H 1S -0.02426 -0.02776 0.00055 -0.00044 0.00032 127 2S -0.03084 -0.03422 0.00036 -0.00089 0.00077 128 3PX 0.00031 0.00053 -0.00005 -0.00005 0.00002 129 3PY -0.00011 0.00036 -0.00005 -0.00009 0.00004 130 3PZ -0.00064 -0.00082 0.00002 0.00002 -0.00002 131 15 H 1S 0.00042 0.00690 -0.00075 -0.00073 -0.00040 132 2S 0.00649 0.01217 -0.00125 -0.00094 -0.00058 133 3PX 0.00005 -0.00010 -0.00002 -0.00003 0.00001 134 3PY 0.00108 0.00152 -0.00007 -0.00006 0.00001 135 3PZ 0.00004 -0.00014 0.00002 0.00003 0.00000 136 16 H 1S -0.00834 -0.01648 0.00059 0.00050 -0.00017 137 2S -0.01647 -0.02382 0.00093 0.00060 -0.00041 138 3PX 0.00059 0.00093 -0.00003 -0.00002 0.00001 139 3PY -0.00051 -0.00060 0.00002 0.00002 -0.00001 140 3PZ 0.00017 0.00041 -0.00001 -0.00001 0.00001 141 17 H 1S 0.00046 -0.00230 -0.00005 -0.00012 0.00019 142 2S -0.00230 -0.00319 0.00002 -0.00019 0.00021 143 3PX 0.00005 -0.00002 0.00001 0.00000 0.00000 144 3PY 0.00013 0.00019 0.00000 0.00001 0.00000 145 3PZ 0.00019 0.00021 0.00000 0.00000 0.00000 146 18 H 1S -0.01265 -0.01320 0.00020 -0.00046 0.00069 147 2S -0.01515 -0.01553 0.00041 -0.00065 0.00142 148 3PX -0.00040 -0.00086 -0.00008 0.00000 -0.00007 149 3PY 0.00048 0.00073 0.00001 0.00000 0.00001 150 3PZ -0.00061 -0.00077 -0.00004 -0.00001 -0.00003 126 127 128 129 130 126 14 H 1S 0.21897 127 2S 0.18730 0.17802 128 3PX -0.00500 -0.00337 0.00025 129 3PY 0.00189 0.00123 -0.00004 0.00016 130 3PZ 0.00610 0.00409 -0.00013 0.00006 0.00033 131 15 H 1S -0.02282 -0.04874 0.00260 0.00143 0.00457 132 2S -0.04874 -0.05737 0.00383 0.00091 0.00257 133 3PX 0.00259 0.00382 0.00000 -0.00003 -0.00009 134 3PY -0.00143 -0.00092 0.00003 0.00008 -0.00013 135 3PZ -0.00458 -0.00258 0.00008 -0.00013 -0.00029 136 16 H 1S 0.00055 0.00668 0.00005 -0.00108 -0.00004 137 2S 0.00707 0.01239 -0.00010 -0.00152 0.00014 138 3PX -0.00075 -0.00126 -0.00002 0.00007 -0.00002 139 3PY 0.00073 0.00093 0.00003 -0.00006 0.00003 140 3PZ 0.00040 0.00058 -0.00001 0.00001 0.00000 141 17 H 1S -0.00984 -0.02362 -0.00038 0.00054 -0.00027 142 2S -0.02261 -0.03722 -0.00050 0.00069 -0.00068 143 3PX 0.00057 0.00074 0.00002 -0.00003 0.00002 144 3PY 0.00009 0.00037 0.00001 -0.00001 0.00000 145 3PZ -0.00045 -0.00060 -0.00001 0.00002 -0.00002 146 18 H 1S 0.00174 0.01208 0.00007 0.00010 -0.00013 147 2S 0.01530 0.02706 -0.00007 0.00036 0.00000 148 3PX 0.00046 0.00038 0.00000 0.00001 0.00002 149 3PY 0.00007 -0.00001 0.00001 0.00001 0.00000 150 3PZ 0.00001 0.00022 0.00001 0.00000 0.00000 131 132 133 134 135 131 15 H 1S 0.21898 132 2S 0.18730 0.17801 133 3PX -0.00502 -0.00339 0.00025 134 3PY -0.00188 -0.00122 0.00004 0.00016 135 3PZ -0.00609 -0.00408 0.00013 0.00006 0.00032 136 16 H 1S -0.02431 -0.03091 0.00031 0.00011 0.00063 137 2S -0.02784 -0.03432 0.00054 -0.00036 0.00081 138 3PX 0.00055 0.00036 -0.00005 0.00005 -0.00002 139 3PY 0.00044 0.00089 0.00005 -0.00009 0.00002 140 3PZ -0.00032 -0.00076 -0.00002 0.00004 -0.00002 141 17 H 1S -0.00032 -0.00494 -0.00052 0.00039 -0.00001 142 2S -0.00374 -0.00888 -0.00089 0.00070 0.00020 143 3PX 0.00021 0.00039 0.00002 -0.00003 0.00000 144 3PY 0.00009 0.00024 0.00000 0.00000 0.00000 145 3PZ -0.00012 0.00006 -0.00002 0.00002 0.00001 146 18 H 1S 0.00314 0.00850 0.00006 -0.00010 0.00004 147 2S -0.00349 0.00103 0.00036 -0.00018 -0.00004 148 3PX 0.00028 0.00068 0.00003 0.00002 -0.00002 149 3PY 0.00037 0.00066 0.00001 0.00001 -0.00001 150 3PZ 0.00038 0.00070 0.00001 0.00001 -0.00001 136 137 138 139 140 136 16 H 1S 0.21907 137 2S 0.18682 0.17557 138 3PX -0.00416 -0.00280 0.00022 139 3PY -0.00699 -0.00475 0.00013 0.00036 140 3PZ -0.00128 -0.00087 0.00003 0.00005 0.00016 141 17 H 1S -0.01479 -0.01378 0.00071 0.00011 0.00025 142 2S -0.01377 -0.01199 0.00123 -0.00010 0.00020 143 3PX -0.00071 -0.00123 -0.00010 0.00002 0.00005 144 3PY 0.00011 -0.00010 -0.00002 0.00000 0.00000 145 3PZ -0.00025 -0.00020 0.00005 0.00000 -0.00003 146 18 H 1S 0.00313 0.00330 0.00008 -0.00002 0.00024 147 2S -0.00273 -0.00504 -0.00002 0.00006 0.00026 148 3PX -0.00002 0.00001 -0.00001 0.00000 0.00000 149 3PY -0.00027 -0.00014 0.00001 0.00000 -0.00002 150 3PZ 0.00023 0.00037 0.00000 0.00000 0.00001 141 142 143 144 145 141 17 H 1S 0.21907 142 2S 0.18683 0.17558 143 3PX 0.00415 0.00280 0.00022 144 3PY -0.00699 -0.00475 -0.00013 0.00036 145 3PZ 0.00127 0.00086 0.00003 -0.00005 0.00016 146 18 H 1S 0.00015 -0.00480 0.00003 0.00000 -0.00020 147 2S -0.00082 -0.00609 0.00014 -0.00001 -0.00032 148 3PX -0.00017 -0.00019 0.00000 -0.00001 0.00000 149 3PY 0.00055 0.00088 0.00003 0.00002 0.00002 150 3PZ 0.00021 0.00011 0.00001 0.00001 0.00000 146 147 148 149 150 146 18 H 1S 0.21875 147 2S 0.18789 0.18135 148 3PX -0.00136 -0.00085 0.00015 149 3PY 0.00014 0.00020 0.00001 0.00015 150 3PZ 0.00788 0.00524 -0.00005 0.00000 0.00043 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05173 2 2S -0.01203 0.30880 3 2PX 0.00000 0.00000 0.38669 4 2PY 0.00000 0.00000 0.00000 0.38977 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39321 6 3S -0.03412 0.22603 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09510 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09397 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09607 10 4XX -0.00113 -0.00508 0.00000 0.00000 0.00000 11 4YY -0.00112 -0.00487 0.00000 0.00000 0.00000 12 4ZZ -0.00108 -0.00550 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 -0.00013 -0.00033 -0.00072 -0.00007 17 2S -0.00014 0.00351 0.00706 0.01506 0.00159 18 2PX -0.00038 0.00801 0.00327 0.02052 0.00194 19 2PY -0.00069 0.01436 0.01935 0.02626 0.00399 20 2PZ -0.00006 0.00137 0.00197 0.00353 -0.00075 21 3S 0.00032 0.00258 0.00753 0.02164 0.00191 22 3PX -0.00049 0.00742 -0.00237 0.01314 0.00074 23 3PY -0.00076 0.01035 0.01336 0.00628 0.00255 24 3PZ -0.00007 0.00101 0.00143 0.00216 -0.00159 25 4XX 0.00000 0.00000 -0.00033 0.00010 0.00003 26 4YY -0.00004 0.00093 0.00146 -0.00057 0.00025 27 4ZZ 0.00000 -0.00025 -0.00028 -0.00042 0.00003 28 4XY -0.00006 0.00110 0.00008 0.00139 0.00031 29 4XZ -0.00001 0.00010 0.00001 0.00032 0.00023 30 4YZ -0.00001 0.00023 0.00031 0.00026 0.00030 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00002 0.00000 -0.00012 -0.00001 33 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 34 2PY 0.00000 -0.00012 0.00000 -0.00047 -0.00005 35 2PZ 0.00000 -0.00001 0.00000 -0.00005 0.00000 36 3S 0.00001 -0.00071 0.00000 -0.00290 0.00004 37 3PX 0.00000 0.00000 0.00023 0.00000 0.00000 38 3PY 0.00009 -0.00213 0.00000 -0.00484 -0.00013 39 3PZ 0.00000 -0.00022 0.00000 -0.00094 -0.00008 40 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 41 4YY 0.00000 0.00001 0.00000 0.00007 0.00001 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 0.00001 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 -0.00001 -0.00003 0.00000 48 2PX 0.00000 -0.00001 0.00002 -0.00004 0.00000 49 2PY 0.00000 -0.00003 -0.00004 -0.00002 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 51 3S 0.00003 -0.00048 -0.00033 -0.00062 0.00000 52 3PX 0.00001 -0.00002 0.00025 -0.00012 0.00000 53 3PY 0.00004 -0.00038 -0.00065 0.00070 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00024 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00003 -0.00013 -0.00003 0.00000 63 2PX 0.00000 -0.00012 -0.00034 -0.00006 -0.00002 64 2PY 0.00000 -0.00004 -0.00015 -0.00003 0.00000 65 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 66 3S 0.00002 -0.00067 -0.00204 -0.00119 0.00014 67 3PX 0.00007 -0.00165 -0.00205 -0.00116 -0.00029 68 3PY 0.00005 -0.00066 -0.00215 -0.00025 0.00002 69 3PZ 0.00000 -0.00004 0.00011 0.00018 0.00005 70 4XX 0.00000 0.00001 0.00004 0.00000 0.00000 71 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00003 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 76 6 C 1S 0.00000 -0.00015 -0.00090 0.00000 -0.00031 77 2S -0.00015 0.00372 0.01822 0.00000 0.00642 78 2PX -0.00090 0.01822 0.04160 0.00000 0.01998 79 2PY 0.00000 0.00000 0.00000 0.00073 0.00000 80 2PZ -0.00031 0.00642 0.01999 0.00000 0.00111 81 3S 0.00026 0.00246 0.02263 0.00000 0.00861 82 3PX -0.00084 0.01294 0.01282 0.00000 0.01319 83 3PY 0.00000 0.00000 0.00000 0.00187 0.00000 84 3PZ -0.00039 0.00524 0.01241 0.00000 -0.00320 85 4XX -0.00006 0.00145 -0.00003 0.00000 0.00161 86 4YY 0.00000 -0.00026 -0.00070 0.00000 -0.00012 87 4ZZ 0.00000 -0.00013 0.00004 0.00000 -0.00030 88 4XY 0.00000 0.00000 0.00000 0.00096 0.00000 89 4XZ -0.00006 0.00111 0.00179 0.00000 0.00002 90 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00006 0.00002 0.00030 0.00002 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 -0.00013 -0.00023 -0.00024 -0.00004 97 2S 0.00014 -0.00221 -0.00358 -0.00359 -0.00051 98 3PX 0.00000 0.00000 0.00002 0.00002 0.00000 99 3PY 0.00000 0.00001 0.00002 0.00003 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 -0.00013 -0.00024 -0.00006 -0.00018 102 2S 0.00013 -0.00233 -0.00349 -0.00096 -0.00305 103 3PX 0.00000 0.00000 0.00002 0.00001 0.00001 104 3PY 0.00000 0.00000 0.00002 0.00001 0.00001 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 -0.00014 -0.00011 0.00000 -0.00042 107 2S 0.00016 -0.00270 -0.00130 0.00000 -0.00705 108 3PX 0.00000 0.00001 0.00001 0.00000 0.00003 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00002 0.00000 0.00003 111 11 H 1S -0.00170 0.02776 0.00373 0.00005 0.09295 112 2S -0.00092 0.01347 0.00257 0.00004 0.06446 113 3PX -0.00001 0.00010 0.00088 0.00000 0.00023 114 3PY 0.00000 0.00000 0.00000 0.00111 0.00000 115 3PZ -0.00023 0.00272 0.00024 0.00000 0.00217 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00005 0.00012 0.00001 -0.00008 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00001 0.00000 0.00003 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00010 0.00031 0.00004 0.00003 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00001 0.00015 -0.00003 0.00002 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 -0.00012 -0.00034 -0.00010 -0.00002 137 2S 0.00013 -0.00209 -0.00541 -0.00144 -0.00034 138 3PX 0.00000 0.00001 0.00005 0.00001 0.00001 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 141 17 H 1S -0.00175 0.02872 0.02522 0.06862 0.00346 142 2S -0.00119 0.01570 0.01756 0.04715 0.00244 143 3PX -0.00006 0.00073 0.00006 0.00132 0.00005 144 3PY -0.00018 0.00204 0.00132 0.00068 0.00014 145 3PZ -0.00001 0.00008 0.00005 0.00015 0.00097 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00005 0.00001 -0.00002 0.00007 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.27468 7 3PX 0.00000 0.07673 8 3PY 0.00000 0.00000 0.07264 9 3PZ 0.00000 0.00000 0.00000 0.07402 10 4XX -0.00346 0.00000 0.00000 0.00000 0.00109 11 4YY -0.00363 0.00000 0.00000 0.00000 0.00003 12 4ZZ -0.00388 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 0.00013 -0.00032 -0.00098 -0.00011 0.00000 17 2S 0.00248 0.00497 0.01252 0.00143 0.00003 18 2PX 0.01065 -0.00245 0.01087 0.00089 -0.00036 19 2PY 0.01853 0.01174 0.00733 0.00297 0.00021 20 2PZ 0.00131 0.00175 0.00242 -0.00043 0.00006 21 3S -0.00483 0.00473 0.01724 0.00160 0.00010 22 3PX 0.00961 -0.00523 0.00851 0.00038 -0.00064 23 3PY 0.01309 0.00966 -0.00176 0.00231 0.00038 24 3PZ 0.00077 0.00138 0.00187 -0.00100 0.00009 25 4XX -0.00004 -0.00056 0.00007 0.00004 0.00000 26 4YY 0.00176 0.00120 -0.00029 0.00019 -0.00007 27 4ZZ -0.00089 -0.00042 -0.00061 -0.00017 0.00001 28 4XY 0.00066 -0.00003 0.00017 0.00008 0.00001 29 4XZ 0.00007 0.00000 0.00008 0.00013 0.00000 30 4YZ 0.00012 0.00008 0.00003 0.00026 -0.00003 31 3 C 1S 0.00001 0.00000 0.00009 0.00000 0.00000 32 2S -0.00071 0.00000 -0.00213 -0.00022 0.00000 33 2PX 0.00000 0.00023 0.00000 0.00000 0.00000 34 2PY -0.00290 0.00000 -0.00484 -0.00094 -0.00001 35 2PZ 0.00004 0.00000 -0.00014 -0.00008 0.00000 36 3S -0.00391 0.00000 -0.00802 -0.00016 -0.00006 37 3PX 0.00000 0.00061 0.00000 0.00000 0.00000 38 3PY -0.00801 0.00000 -0.00902 -0.00125 -0.00016 39 3PZ -0.00016 0.00000 -0.00125 -0.00052 -0.00002 40 4XX -0.00006 0.00000 -0.00016 -0.00002 0.00000 41 4YY 0.00027 0.00000 0.00054 0.00007 0.00000 42 4ZZ -0.00002 0.00000 -0.00002 0.00000 0.00000 43 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 45 4YZ -0.00001 0.00000 0.00002 0.00000 0.00000 46 4 C 1S 0.00003 0.00001 0.00004 0.00000 0.00000 47 2S -0.00048 -0.00002 -0.00038 0.00000 0.00000 48 2PX -0.00033 0.00025 -0.00065 0.00000 0.00000 49 2PY -0.00062 -0.00012 0.00071 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00024 0.00000 51 3S -0.00269 -0.00025 -0.00134 0.00000 0.00000 52 3PX -0.00024 0.00012 -0.00049 0.00000 0.00001 53 3PY -0.00134 -0.00050 0.00251 0.00000 -0.00003 54 3PZ 0.00000 0.00000 0.00000 -0.00096 0.00000 55 4XX 0.00000 0.00001 -0.00003 0.00000 0.00000 56 4YY 0.00002 -0.00010 0.00006 0.00000 0.00000 57 4ZZ 0.00000 0.00002 -0.00002 0.00000 0.00000 58 4XY 0.00000 0.00001 -0.00003 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00003 0.00012 0.00003 0.00000 0.00000 62 2S -0.00047 -0.00192 -0.00027 0.00002 0.00001 63 2PX -0.00097 -0.00269 0.00088 -0.00036 0.00003 64 2PY -0.00063 -0.00160 -0.00012 -0.00003 0.00002 65 2PZ -0.00027 -0.00036 0.00014 -0.00011 0.00000 66 3S -0.00132 -0.00575 -0.00206 0.00040 0.00011 67 3PX -0.00290 -0.00386 0.00030 -0.00074 0.00017 68 3PY -0.00239 -0.00382 0.00015 0.00000 0.00012 69 3PZ -0.00046 -0.00031 0.00045 -0.00015 -0.00001 70 4XX 0.00009 0.00033 0.00002 0.00003 0.00000 71 4YY -0.00005 -0.00018 0.00001 -0.00002 0.00000 72 4ZZ 0.00002 0.00003 -0.00002 0.00000 0.00000 73 4XY 0.00007 0.00009 0.00000 0.00001 0.00000 74 4XZ 0.00003 0.00005 0.00000 -0.00001 0.00000 75 4YZ 0.00001 0.00003 0.00000 -0.00001 0.00000 76 6 C 1S 0.00026 -0.00084 0.00000 -0.00039 -0.00006 77 2S 0.00246 0.01294 0.00000 0.00523 0.00145 78 2PX 0.02263 0.01282 0.00000 0.01241 -0.00003 79 2PY 0.00000 0.00000 0.00187 0.00000 0.00000 80 2PZ 0.00861 0.01319 0.00000 -0.00320 0.00161 81 3S -0.00369 0.01479 0.00000 0.00709 0.00224 82 3PX 0.01479 0.00148 0.00000 0.01015 0.00021 83 3PY 0.00000 0.00000 0.00256 0.00000 0.00000 84 3PZ 0.00709 0.01015 0.00000 -0.00565 0.00117 85 4XX 0.00224 0.00021 0.00000 0.00117 0.00000 86 4YY -0.00090 -0.00110 0.00000 -0.00028 0.00001 87 4ZZ -0.00038 -0.00010 0.00000 -0.00064 -0.00013 88 4XY 0.00000 0.00000 0.00054 0.00000 0.00000 89 4XZ 0.00065 0.00027 0.00000 -0.00002 0.00000 90 4YZ 0.00000 0.00000 0.00014 0.00000 0.00000 91 7 H 1S 0.00008 0.00002 0.00019 0.00002 0.00000 92 2S 0.00135 0.00020 0.00249 0.00019 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00245 -0.00129 -0.00168 -0.00005 0.00004 97 2S -0.00851 -0.00510 -0.00618 -0.00052 0.00044 98 3PX 0.00002 0.00005 0.00007 0.00000 0.00000 99 3PY 0.00004 0.00010 0.00007 0.00000 0.00000 100 3PZ -0.00002 -0.00002 -0.00002 0.00000 0.00000 101 9 H 1S -0.00178 -0.00287 -0.00066 -0.00052 0.00002 102 2S -0.00605 -0.00848 -0.00167 -0.00361 0.00017 103 3PX 0.00002 0.00003 0.00004 0.00003 0.00000 104 3PY 0.00005 0.00008 0.00000 0.00004 0.00000 105 3PZ -0.00002 -0.00001 0.00001 0.00001 0.00000 106 10 H 1S -0.00249 -0.00207 0.00000 -0.00290 -0.00002 107 2S -0.00969 -0.00440 0.00000 -0.01195 -0.00047 108 3PX 0.00006 0.00002 0.00000 0.00013 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ -0.00002 0.00002 0.00000 0.00005 0.00000 111 11 H 1S 0.03390 0.00243 0.00003 0.05519 -0.00106 112 2S 0.01421 0.00257 0.00004 0.05931 -0.00247 113 3PX 0.00005 0.00057 0.00000 0.00005 0.00001 114 3PY 0.00000 0.00000 0.00064 0.00000 0.00000 115 3PZ 0.00149 0.00006 0.00000 0.00011 -0.00004 116 12 H 1S 0.00005 0.00014 -0.00001 -0.00015 0.00000 117 2S 0.00078 0.00088 0.00003 -0.00051 0.00002 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 -0.00001 -0.00001 0.00000 0.00000 122 2S 0.00015 -0.00015 0.00001 -0.00001 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00007 0.00020 -0.00004 0.00003 0.00000 127 2S 0.00114 0.00254 -0.00015 0.00026 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S -0.00014 -0.00020 -0.00003 -0.00003 0.00000 132 2S -0.00138 -0.00039 -0.00023 -0.00004 -0.00003 133 3PX -0.00001 -0.00002 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S -0.00243 -0.00161 -0.00038 -0.00040 0.00004 137 2S -0.00777 -0.00676 -0.00198 -0.00098 0.00023 138 3PX 0.00004 0.00018 0.00003 0.00003 0.00000 139 3PY -0.00003 -0.00002 0.00000 -0.00001 0.00000 140 3PZ 0.00002 0.00006 0.00001 -0.00002 0.00000 141 17 H 1S 0.03201 0.01463 0.03944 0.00177 -0.00071 142 2S 0.01235 0.01607 0.04255 0.00180 -0.00072 143 3PX 0.00038 0.00022 0.00028 0.00001 0.00000 144 3PY 0.00109 0.00028 -0.00002 0.00003 -0.00005 145 3PZ 0.00004 0.00001 0.00003 0.00061 -0.00001 146 18 H 1S -0.00009 -0.00001 -0.00013 -0.00009 0.00000 147 2S -0.00054 -0.00003 -0.00056 -0.00020 0.00001 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY -0.00001 0.00000 -0.00001 -0.00001 0.00000 150 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00132 12 4ZZ -0.00019 0.00174 13 4XY 0.00000 0.00000 0.00116 14 4XZ 0.00000 0.00000 0.00000 0.00070 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 16 2 C 1S -0.00003 0.00000 -0.00006 0.00000 -0.00001 17 2S 0.00084 -0.00026 0.00116 0.00010 0.00022 18 2PX 0.00133 -0.00032 0.00012 0.00002 0.00029 19 2PY -0.00056 -0.00041 0.00141 0.00029 0.00025 20 2PZ 0.00029 0.00003 0.00028 0.00023 0.00031 21 3S 0.00145 -0.00085 0.00075 0.00006 0.00013 22 3PX 0.00097 -0.00037 -0.00004 -0.00001 0.00007 23 3PY -0.00019 -0.00081 0.00016 0.00008 0.00002 24 3PZ 0.00024 -0.00019 0.00008 0.00017 0.00024 25 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00004 -0.00008 0.00001 0.00000 27 4ZZ -0.00004 0.00001 -0.00001 0.00000 0.00000 28 4XY -0.00005 -0.00003 0.00005 -0.00001 0.00000 29 4XZ -0.00005 -0.00001 0.00001 -0.00001 -0.00002 30 4YZ 0.00001 0.00000 0.00001 -0.00001 -0.00001 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00007 0.00000 0.00000 0.00000 0.00001 35 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 36 3S 0.00027 -0.00002 0.00000 0.00000 -0.00001 37 3PX 0.00000 0.00000 -0.00004 0.00001 0.00000 38 3PY 0.00054 -0.00002 0.00000 0.00000 0.00002 39 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00002 0.00000 0.00000 0.00000 0.00000 52 3PX -0.00010 0.00002 0.00001 0.00000 0.00000 53 3PY 0.00006 -0.00002 -0.00003 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00001 0.00000 0.00000 63 2PX 0.00001 0.00000 0.00004 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00008 -0.00008 0.00012 -0.00001 0.00000 67 3PX 0.00004 -0.00008 0.00017 -0.00001 0.00000 68 3PY 0.00007 -0.00008 0.00004 -0.00001 0.00000 69 3PZ -0.00001 0.00001 -0.00001 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 -0.00006 0.00000 77 2S -0.00026 -0.00013 0.00000 0.00111 0.00000 78 2PX -0.00070 0.00004 0.00000 0.00179 0.00000 79 2PY 0.00000 0.00000 0.00096 0.00000 0.00020 80 2PZ -0.00012 -0.00030 0.00000 0.00002 0.00000 81 3S -0.00091 -0.00038 0.00000 0.00065 0.00000 82 3PX -0.00110 -0.00010 0.00000 0.00027 0.00000 83 3PY 0.00000 0.00000 0.00054 0.00000 0.00014 84 3PZ -0.00028 -0.00064 0.00000 -0.00002 0.00000 85 4XX 0.00001 -0.00013 0.00000 0.00000 0.00000 86 4YY 0.00002 -0.00001 0.00000 -0.00003 0.00000 87 4ZZ -0.00001 0.00003 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00012 0.00000 0.00001 89 4XZ -0.00003 0.00000 0.00000 0.00002 0.00000 90 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00001 -0.00001 0.00003 0.00001 0.00001 97 2S 0.00001 -0.00015 0.00003 0.00008 0.00007 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00002 0.00002 0.00001 0.00004 0.00002 102 2S -0.00051 0.00057 0.00002 0.00016 0.00006 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00010 0.00000 0.00004 0.00000 107 2S -0.00016 0.00118 0.00000 0.00005 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00111 0.00531 0.00000 0.00052 0.00000 112 2S -0.00300 0.00615 0.00000 0.00012 0.00000 113 3PX 0.00000 -0.00001 0.00000 -0.00004 0.00000 114 3PY 0.00000 0.00000 -0.00002 0.00000 -0.00003 115 3PZ -0.00005 0.00005 0.00000 0.00001 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00002 0.00000 0.00000 0.00000 0.00001 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00001 0.00002 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00001 -0.00001 0.00005 0.00000 0.00000 137 2S 0.00023 -0.00019 0.00025 -0.00006 0.00001 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00227 -0.00116 0.00262 0.00008 0.00027 142 2S 0.00327 -0.00280 0.00063 0.00002 0.00006 143 3PX -0.00004 -0.00001 0.00000 0.00000 0.00001 144 3PY 0.00002 -0.00005 0.00004 0.00001 0.00000 145 3PZ -0.00001 -0.00001 0.00001 -0.00002 -0.00001 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00001 0.00000 0.00000 0.00000 -0.00002 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05155 17 2S -0.01218 0.30970 18 2PX 0.00000 0.00000 0.38869 19 2PY 0.00000 0.00000 0.00000 0.38098 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39775 21 3S -0.03349 0.22619 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09661 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09456 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09508 25 4XX -0.00114 -0.00483 0.00000 0.00000 0.00000 26 4YY -0.00115 -0.00500 0.00000 0.00000 0.00000 27 4ZZ -0.00107 -0.00545 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 -0.00014 -0.00038 -0.00069 -0.00006 32 2S -0.00013 0.00351 0.00801 0.01437 0.00137 33 2PX -0.00033 0.00706 0.00326 0.01936 0.00197 34 2PY -0.00073 0.01507 0.02052 0.02629 0.00352 35 2PZ -0.00007 0.00158 0.00194 0.00398 -0.00075 36 3S 0.00013 0.00248 0.01064 0.01854 0.00131 37 3PX -0.00032 0.00497 -0.00245 0.01175 0.00175 38 3PY -0.00098 0.01253 0.01088 0.00734 0.00242 39 3PZ -0.00011 0.00142 0.00088 0.00297 -0.00043 40 4XX 0.00000 0.00003 -0.00036 0.00021 0.00006 41 4YY -0.00003 0.00084 0.00133 -0.00056 0.00029 42 4ZZ 0.00000 -0.00026 -0.00032 -0.00041 0.00003 43 4XY -0.00006 0.00116 0.00012 0.00142 0.00028 44 4XZ 0.00000 0.00010 0.00002 0.00029 0.00024 45 4YZ -0.00001 0.00022 0.00029 0.00025 0.00031 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00003 -0.00012 -0.00004 -0.00001 48 2PX 0.00000 -0.00013 -0.00034 -0.00015 -0.00001 49 2PY 0.00000 -0.00003 -0.00006 -0.00003 0.00000 50 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 51 3S 0.00003 -0.00048 -0.00097 -0.00063 -0.00027 52 3PX 0.00012 -0.00193 -0.00269 -0.00160 -0.00036 53 3PY 0.00003 -0.00027 0.00088 -0.00012 0.00014 54 3PZ 0.00000 0.00002 -0.00036 -0.00003 -0.00011 55 4XX 0.00000 0.00001 0.00003 0.00002 0.00000 56 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00004 0.00002 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -0.00013 -0.00066 0.00000 0.00000 67 3PX 0.00001 -0.00034 -0.00157 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 -0.00005 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00003 -0.00012 -0.00004 -0.00001 78 2PX 0.00000 -0.00013 -0.00034 -0.00015 -0.00001 79 2PY 0.00000 -0.00003 -0.00006 -0.00003 0.00000 80 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 81 3S 0.00003 -0.00047 -0.00097 -0.00063 -0.00027 82 3PX 0.00012 -0.00192 -0.00270 -0.00160 -0.00036 83 3PY 0.00003 -0.00027 0.00088 -0.00012 0.00014 84 3PZ 0.00000 0.00002 -0.00035 -0.00003 -0.00011 85 4XX 0.00000 0.00001 0.00003 0.00002 0.00000 86 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00001 0.00004 0.00002 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00012 -0.00001 -0.00046 0.00000 92 2S 0.00013 -0.00203 -0.00011 -0.00691 0.00002 93 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 94 3PY 0.00000 0.00001 0.00000 0.00006 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00173 0.02830 0.03354 0.00548 0.05819 97 2S -0.00101 0.01432 0.02305 0.00398 0.04036 98 3PX -0.00008 0.00103 -0.00007 0.00015 0.00157 99 3PY -0.00001 0.00015 0.00015 0.00076 0.00021 100 3PZ -0.00015 0.00166 0.00159 0.00021 0.00011 101 9 H 1S -0.00173 0.02830 0.03353 0.00548 0.05820 102 2S -0.00101 0.01433 0.02304 0.00398 0.04037 103 3PX -0.00008 0.00103 -0.00007 0.00015 0.00157 104 3PY -0.00001 0.00015 0.00015 0.00076 0.00021 105 3PZ -0.00015 0.00166 0.00159 0.00021 0.00011 106 10 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 107 2S 0.00002 -0.00035 -0.00064 -0.00024 0.00032 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 -0.00013 -0.00010 -0.00013 -0.00027 112 2S 0.00014 -0.00246 -0.00202 -0.00152 -0.00413 113 3PX 0.00000 0.00000 0.00001 0.00001 0.00001 114 3PY 0.00000 0.00000 0.00001 0.00001 0.00001 115 3PZ 0.00000 0.00000 0.00001 0.00001 0.00000 116 12 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 117 2S 0.00002 -0.00035 -0.00065 -0.00024 0.00032 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00009 0.00022 0.00015 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00009 0.00022 0.00015 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 -0.00012 -0.00001 -0.00046 0.00000 142 2S 0.00013 -0.00203 -0.00011 -0.00691 0.00002 143 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 144 3PY 0.00000 0.00001 0.00000 0.00006 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 -0.00013 -0.00010 -0.00013 -0.00027 147 2S 0.00014 -0.00245 -0.00202 -0.00152 -0.00413 148 3PX 0.00000 0.00000 0.00001 0.00001 0.00001 149 3PY 0.00000 0.00000 0.00001 0.00001 0.00001 150 3PZ 0.00000 0.00000 0.00001 0.00001 0.00000 21 22 23 24 25 21 3S 0.27824 22 3PX 0.00000 0.07625 23 3PY 0.00000 0.00000 0.07696 24 3PZ 0.00000 0.00000 0.00000 0.07153 25 4XX -0.00312 0.00000 0.00000 0.00000 0.00058 26 4YY -0.00358 0.00000 0.00000 0.00000 -0.00002 27 4ZZ -0.00412 0.00000 0.00000 0.00000 0.00010 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 0.00032 -0.00049 -0.00076 -0.00007 0.00000 32 2S 0.00257 0.00742 0.01036 0.00101 0.00000 33 2PX 0.00753 -0.00237 0.01336 0.00143 -0.00033 34 2PY 0.02165 0.01314 0.00629 0.00216 0.00010 35 2PZ 0.00191 0.00074 0.00255 -0.00158 0.00003 36 3S -0.00486 0.00960 0.01310 0.00077 -0.00004 37 3PX 0.00474 -0.00523 0.00966 0.00138 -0.00056 38 3PY 0.01725 0.00851 -0.00176 0.00187 0.00007 39 3PZ 0.00160 0.00038 0.00230 -0.00099 0.00003 40 4XX 0.00010 -0.00064 0.00038 0.00009 0.00000 41 4YY 0.00145 0.00097 -0.00019 0.00024 -0.00006 42 4ZZ -0.00085 -0.00038 -0.00081 -0.00019 0.00001 43 4XY 0.00075 -0.00004 0.00016 0.00008 0.00000 44 4XZ 0.00006 -0.00001 0.00008 0.00017 0.00000 45 4YZ 0.00013 0.00007 0.00002 0.00024 0.00000 46 4 C 1S 0.00002 0.00007 0.00005 0.00000 0.00000 47 2S -0.00067 -0.00165 -0.00066 -0.00004 0.00001 48 2PX -0.00204 -0.00205 -0.00215 0.00011 0.00004 49 2PY -0.00119 -0.00116 -0.00025 0.00018 0.00000 50 2PZ 0.00014 -0.00030 0.00002 0.00005 0.00000 51 3S -0.00132 -0.00290 -0.00239 -0.00046 0.00009 52 3PX -0.00575 -0.00385 -0.00382 -0.00031 0.00033 53 3PY -0.00206 0.00031 0.00015 0.00045 0.00002 54 3PZ 0.00040 -0.00074 0.00000 -0.00016 0.00003 55 4XX 0.00011 0.00018 0.00012 -0.00001 0.00000 56 4YY 0.00008 0.00004 0.00007 -0.00001 0.00000 57 4ZZ -0.00008 -0.00008 -0.00008 0.00001 0.00000 58 4XY 0.00012 0.00017 0.00004 -0.00001 0.00000 59 4XZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 62 2S -0.00013 -0.00034 0.00000 0.00000 0.00000 63 2PX -0.00066 -0.00157 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 -0.00005 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 66 3S -0.00167 -0.00349 0.00000 0.00000 -0.00002 67 3PX -0.00349 -0.00571 0.00000 0.00000 -0.00004 68 3PY 0.00000 0.00000 -0.00009 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 70 4XX -0.00002 -0.00004 0.00000 0.00000 0.00000 71 4YY 0.00001 0.00001 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00002 0.00007 0.00005 0.00000 0.00000 77 2S -0.00066 -0.00165 -0.00066 -0.00004 0.00001 78 2PX -0.00204 -0.00205 -0.00215 0.00011 0.00004 79 2PY -0.00119 -0.00116 -0.00025 0.00018 0.00000 80 2PZ 0.00014 -0.00029 0.00002 0.00005 0.00000 81 3S -0.00131 -0.00290 -0.00239 -0.00046 0.00009 82 3PX -0.00575 -0.00386 -0.00382 -0.00031 0.00033 83 3PY -0.00205 0.00030 0.00015 0.00045 0.00002 84 3PZ 0.00040 -0.00074 0.00000 -0.00016 0.00003 85 4XX 0.00011 0.00018 0.00012 -0.00001 0.00000 86 4YY 0.00008 0.00004 0.00007 -0.00001 0.00000 87 4ZZ -0.00008 -0.00008 -0.00008 0.00001 0.00000 88 4XY 0.00012 0.00017 0.00004 -0.00001 0.00000 89 4XZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00270 -0.00023 -0.00265 -0.00001 0.00000 92 2S -0.00912 -0.00058 -0.01013 0.00001 -0.00019 93 3PX 0.00001 -0.00002 0.00004 0.00000 0.00000 94 3PY 0.00001 0.00001 0.00020 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 96 8 H 1S 0.03164 0.02017 0.00349 0.03394 -0.00028 97 2S 0.01046 0.02186 0.00397 0.03658 0.00023 98 3PX 0.00058 0.00011 0.00003 0.00033 0.00000 99 3PY 0.00008 0.00003 0.00052 0.00005 0.00000 100 3PZ 0.00083 0.00034 0.00005 -0.00001 -0.00003 101 9 H 1S 0.03165 0.02016 0.00349 0.03394 -0.00028 102 2S 0.01047 0.02185 0.00397 0.03659 0.00023 103 3PX 0.00058 0.00011 0.00003 0.00033 0.00000 104 3PY 0.00008 0.00003 0.00052 0.00005 0.00000 105 3PZ 0.00083 0.00034 0.00005 -0.00001 -0.00003 106 10 H 1S -0.00046 -0.00011 -0.00035 0.00013 0.00000 107 2S -0.00282 -0.00085 -0.00136 0.00138 -0.00001 108 3PX 0.00000 -0.00001 -0.00001 0.00001 0.00000 109 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 110 3PZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 111 11 H 1S -0.00185 -0.00039 -0.00178 -0.00201 0.00000 112 2S -0.00721 -0.00247 -0.00404 -0.00762 0.00006 113 3PX 0.00002 0.00001 0.00004 0.00004 0.00000 114 3PY 0.00005 0.00006 0.00003 0.00006 0.00000 115 3PZ -0.00002 0.00002 -0.00001 0.00000 0.00000 116 12 H 1S -0.00046 -0.00011 -0.00035 0.00013 0.00000 117 2S -0.00283 -0.00085 -0.00137 0.00139 -0.00001 118 3PX 0.00000 -0.00001 -0.00001 0.00001 0.00000 119 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 120 3PZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 121 13 H 1S 0.00008 0.00010 0.00013 -0.00001 0.00000 122 2S 0.00134 0.00149 0.00148 -0.00005 -0.00001 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 127 2S 0.00007 0.00016 -0.00002 -0.00003 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 132 2S 0.00007 0.00016 -0.00002 -0.00003 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00008 0.00010 0.00013 -0.00001 0.00000 137 2S 0.00134 0.00149 0.00148 -0.00004 -0.00001 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S -0.00270 -0.00023 -0.00265 -0.00001 0.00000 142 2S -0.00913 -0.00058 -0.01012 0.00001 -0.00019 143 3PX 0.00001 -0.00002 0.00004 0.00000 0.00000 144 3PY 0.00001 0.00001 0.00020 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 146 18 H 1S -0.00185 -0.00039 -0.00178 -0.00201 0.00000 147 2S -0.00721 -0.00247 -0.00404 -0.00761 0.00006 148 3PX 0.00002 0.00001 0.00004 0.00004 0.00000 149 3PY 0.00005 0.00006 0.00003 0.00006 0.00000 150 3PZ -0.00002 0.00002 -0.00001 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00136 27 4ZZ -0.00011 0.00089 28 4XY 0.00000 0.00000 0.00097 29 4XZ 0.00000 0.00000 0.00000 0.00144 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00056 31 3 C 1S -0.00004 0.00000 -0.00006 -0.00001 -0.00001 32 2S 0.00093 -0.00025 0.00110 0.00010 0.00023 33 2PX 0.00146 -0.00028 0.00008 0.00001 0.00030 34 2PY -0.00057 -0.00042 0.00139 0.00032 0.00026 35 2PZ 0.00025 0.00003 0.00031 0.00023 0.00030 36 3S 0.00176 -0.00089 0.00066 0.00007 0.00012 37 3PX 0.00120 -0.00042 -0.00003 0.00000 0.00008 38 3PY -0.00029 -0.00061 0.00017 0.00008 0.00003 39 3PZ 0.00019 -0.00017 0.00008 0.00013 0.00026 40 4XX -0.00007 0.00001 0.00001 0.00000 -0.00003 41 4YY 0.00006 -0.00004 -0.00005 -0.00005 0.00001 42 4ZZ -0.00004 0.00001 -0.00003 -0.00001 0.00000 43 4XY -0.00008 -0.00001 0.00005 0.00001 0.00001 44 4XZ 0.00001 0.00000 -0.00001 -0.00001 -0.00001 45 4YZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00001 0.00000 0.00000 48 2PX -0.00001 0.00000 0.00003 0.00001 0.00001 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00005 0.00001 0.00007 0.00003 0.00001 52 3PX -0.00018 0.00003 0.00009 0.00005 0.00003 53 3PY 0.00001 -0.00002 0.00000 0.00000 0.00000 54 3PZ -0.00002 0.00000 0.00001 -0.00001 -0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00001 0.00002 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00001 0.00000 0.00000 78 2PX -0.00001 0.00000 0.00003 0.00001 0.00001 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00005 0.00001 0.00007 0.00003 0.00001 82 3PX -0.00018 0.00003 0.00009 0.00005 0.00003 83 3PY 0.00001 -0.00002 0.00000 0.00000 0.00000 84 3PZ -0.00002 0.00000 0.00001 -0.00001 -0.00001 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00011 0.00000 0.00000 0.00000 0.00000 92 2S 0.00081 -0.00009 -0.00005 -0.00001 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00106 0.00090 0.00027 0.00322 0.00042 97 2S -0.00234 0.00171 0.00007 0.00080 0.00010 98 3PX 0.00000 -0.00006 0.00000 0.00003 -0.00001 99 3PY 0.00001 0.00001 -0.00003 -0.00001 0.00000 100 3PZ -0.00004 0.00001 -0.00001 0.00002 0.00002 101 9 H 1S -0.00106 0.00090 0.00027 0.00322 0.00042 102 2S -0.00234 0.00171 0.00007 0.00080 0.00010 103 3PX 0.00000 -0.00006 0.00000 0.00003 -0.00001 104 3PY 0.00001 0.00001 -0.00003 -0.00001 0.00000 105 3PZ -0.00004 0.00001 -0.00001 0.00002 0.00002 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00003 0.00005 -0.00002 -0.00002 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00001 0.00003 0.00000 0.00004 0.00003 112 2S -0.00026 0.00043 -0.00007 0.00023 0.00012 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00003 0.00006 -0.00002 -0.00002 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00011 0.00000 0.00000 0.00000 0.00000 142 2S 0.00081 -0.00009 -0.00005 -0.00001 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S -0.00001 0.00003 0.00000 0.00004 0.00003 147 2S -0.00026 0.00043 -0.00007 0.00023 0.00012 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05173 32 2S -0.01203 0.30880 33 2PX 0.00000 0.00000 0.38672 34 2PY 0.00000 0.00000 0.00000 0.38976 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39319 36 3S -0.03412 0.22605 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09512 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09398 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09604 40 4XX -0.00113 -0.00508 0.00000 0.00000 0.00000 41 4YY -0.00112 -0.00487 0.00000 0.00000 0.00000 42 4ZZ -0.00108 -0.00550 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 -0.00015 -0.00090 0.00000 -0.00031 47 2S -0.00015 0.00372 0.01820 0.00000 0.00644 48 2PX -0.00090 0.01820 0.04150 0.00000 0.02003 49 2PY 0.00000 0.00000 0.00000 0.00073 0.00000 50 2PZ -0.00031 0.00644 0.02003 0.00000 0.00114 51 3S 0.00026 0.00246 0.02259 0.00000 0.00865 52 3PX -0.00084 0.01292 0.01277 0.00000 0.01322 53 3PY 0.00000 0.00000 0.00000 0.00187 0.00000 54 3PZ -0.00039 0.00525 0.01243 0.00000 -0.00320 55 4XX -0.00006 0.00145 -0.00003 0.00000 0.00161 56 4YY 0.00000 -0.00026 -0.00069 0.00000 -0.00012 57 4ZZ 0.00000 -0.00013 0.00005 0.00000 -0.00030 58 4XY 0.00000 0.00000 0.00000 0.00096 0.00000 59 4XZ -0.00006 0.00111 0.00179 0.00000 0.00002 60 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00003 -0.00013 -0.00003 0.00000 63 2PX 0.00000 -0.00012 -0.00034 -0.00006 -0.00002 64 2PY 0.00000 -0.00004 -0.00015 -0.00003 0.00000 65 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 66 3S 0.00002 -0.00067 -0.00204 -0.00119 0.00014 67 3PX 0.00007 -0.00165 -0.00205 -0.00116 -0.00030 68 3PY 0.00005 -0.00066 -0.00215 -0.00025 0.00002 69 3PZ 0.00000 -0.00004 0.00011 0.00018 0.00005 70 4XX 0.00000 0.00001 0.00004 0.00000 0.00000 71 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00003 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 -0.00001 -0.00003 0.00000 78 2PX 0.00000 -0.00001 0.00002 -0.00004 0.00000 79 2PY 0.00000 -0.00003 -0.00004 -0.00002 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 81 3S 0.00003 -0.00048 -0.00033 -0.00062 0.00000 82 3PX 0.00001 -0.00002 0.00025 -0.00012 0.00000 83 3PY 0.00004 -0.00038 -0.00065 0.00070 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00024 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00175 0.02872 0.02526 0.06860 0.00344 92 2S -0.00119 0.01570 0.01759 0.04713 0.00242 93 3PX -0.00006 0.00073 0.00006 0.00132 0.00005 94 3PY -0.00018 0.00203 0.00132 0.00068 0.00014 95 3PZ -0.00001 0.00008 0.00005 0.00015 0.00097 96 8 H 1S 0.00000 -0.00013 -0.00024 -0.00006 -0.00018 97 2S 0.00013 -0.00233 -0.00349 -0.00096 -0.00305 98 3PX 0.00000 0.00000 0.00002 0.00001 0.00001 99 3PY 0.00000 0.00000 0.00002 0.00001 0.00001 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 -0.00013 -0.00023 -0.00024 -0.00004 102 2S 0.00014 -0.00221 -0.00358 -0.00359 -0.00051 103 3PX 0.00000 0.00000 0.00002 0.00002 0.00000 104 3PY 0.00000 0.00001 0.00002 0.00003 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00005 0.00012 0.00001 -0.00008 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00005 0.00001 -0.00002 0.00007 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 -0.00014 -0.00011 0.00000 -0.00042 117 2S 0.00016 -0.00270 -0.00130 0.00000 -0.00705 118 3PX 0.00000 0.00001 0.00001 0.00000 0.00003 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00002 0.00000 0.00003 121 13 H 1S 0.00000 -0.00012 -0.00034 -0.00010 -0.00002 122 2S 0.00013 -0.00209 -0.00540 -0.00144 -0.00034 123 3PX 0.00000 0.00001 0.00005 0.00001 0.00001 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00001 0.00015 -0.00003 0.00002 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00010 0.00031 0.00004 0.00003 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00001 0.00000 0.00003 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00006 0.00002 0.00030 0.00002 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S -0.00170 0.02776 0.00376 0.00005 0.09291 147 2S -0.00092 0.01346 0.00260 0.00004 0.06444 148 3PX -0.00001 0.00010 0.00088 0.00000 0.00023 149 3PY 0.00000 0.00000 0.00000 0.00111 0.00000 150 3PZ -0.00023 0.00272 0.00024 0.00000 0.00217 36 37 38 39 40 36 3S 0.27475 37 3PX 0.00000 0.07674 38 3PY 0.00000 0.00000 0.07265 39 3PZ 0.00000 0.00000 0.00000 0.07399 40 4XX -0.00346 0.00000 0.00000 0.00000 0.00109 41 4YY -0.00363 0.00000 0.00000 0.00000 0.00003 42 4ZZ -0.00389 0.00000 0.00000 0.00000 -0.00009 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 -0.00084 0.00000 -0.00039 -0.00006 47 2S 0.00246 0.01292 0.00000 0.00525 0.00145 48 2PX 0.02260 0.01277 0.00000 0.01243 -0.00003 49 2PY 0.00000 0.00000 0.00187 0.00000 0.00000 50 2PZ 0.00865 0.01322 0.00000 -0.00320 0.00161 51 3S -0.00371 0.01475 0.00000 0.00711 0.00224 52 3PX 0.01475 0.00146 0.00000 0.01017 0.00021 53 3PY 0.00000 0.00000 0.00256 0.00000 0.00000 54 3PZ 0.00711 0.01017 0.00000 -0.00565 0.00117 55 4XX 0.00224 0.00021 0.00000 0.00117 0.00000 56 4YY -0.00090 -0.00110 0.00000 -0.00028 0.00001 57 4ZZ -0.00037 -0.00009 0.00000 -0.00065 -0.00013 58 4XY 0.00000 0.00000 0.00054 0.00000 0.00000 59 4XZ 0.00065 0.00027 0.00000 -0.00002 0.00000 60 4YZ 0.00000 0.00000 0.00014 0.00000 0.00000 61 5 C 1S 0.00003 0.00012 0.00003 0.00000 0.00000 62 2S -0.00048 -0.00193 -0.00027 0.00002 0.00001 63 2PX -0.00097 -0.00270 0.00088 -0.00036 0.00003 64 2PY -0.00063 -0.00160 -0.00011 -0.00003 0.00002 65 2PZ -0.00027 -0.00036 0.00014 -0.00011 0.00000 66 3S -0.00132 -0.00575 -0.00205 0.00040 0.00011 67 3PX -0.00290 -0.00385 0.00031 -0.00074 0.00018 68 3PY -0.00240 -0.00382 0.00016 0.00000 0.00012 69 3PZ -0.00046 -0.00031 0.00045 -0.00016 -0.00001 70 4XX 0.00009 0.00033 0.00002 0.00003 0.00000 71 4YY -0.00005 -0.00018 0.00001 -0.00002 0.00000 72 4ZZ 0.00001 0.00003 -0.00002 0.00000 0.00000 73 4XY 0.00007 0.00009 0.00000 0.00001 0.00000 74 4XZ 0.00003 0.00005 0.00000 -0.00001 0.00000 75 4YZ 0.00001 0.00003 0.00000 -0.00001 0.00000 76 6 C 1S 0.00003 0.00001 0.00004 0.00000 0.00000 77 2S -0.00048 -0.00002 -0.00038 0.00000 0.00000 78 2PX -0.00033 0.00025 -0.00065 0.00000 0.00000 79 2PY -0.00062 -0.00012 0.00070 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00024 0.00000 81 3S -0.00269 -0.00024 -0.00134 0.00000 0.00000 82 3PX -0.00025 0.00012 -0.00050 0.00000 0.00001 83 3PY -0.00134 -0.00050 0.00249 0.00000 -0.00003 84 3PZ 0.00000 0.00000 0.00000 -0.00095 0.00000 85 4XX 0.00000 0.00001 -0.00003 0.00000 0.00000 86 4YY 0.00002 -0.00010 0.00006 0.00000 0.00000 87 4ZZ 0.00000 0.00002 -0.00002 0.00000 0.00000 88 4XY 0.00000 0.00001 -0.00003 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.03200 0.01465 0.03943 0.00176 -0.00071 92 2S 0.01234 0.01609 0.04254 0.00179 -0.00072 93 3PX 0.00038 0.00022 0.00028 0.00001 0.00000 94 3PY 0.00109 0.00028 -0.00002 0.00003 -0.00005 95 3PZ 0.00004 0.00001 0.00003 0.00061 -0.00001 96 8 H 1S -0.00178 -0.00287 -0.00066 -0.00051 0.00002 97 2S -0.00605 -0.00848 -0.00167 -0.00360 0.00017 98 3PX 0.00002 0.00003 0.00004 0.00003 0.00000 99 3PY 0.00005 0.00008 0.00000 0.00004 0.00000 100 3PZ -0.00002 -0.00001 0.00001 0.00001 0.00000 101 9 H 1S -0.00244 -0.00130 -0.00168 -0.00005 0.00004 102 2S -0.00850 -0.00511 -0.00618 -0.00052 0.00044 103 3PX 0.00002 0.00005 0.00007 0.00000 0.00000 104 3PY 0.00004 0.00010 0.00007 0.00000 0.00000 105 3PZ -0.00002 -0.00002 -0.00002 0.00000 0.00000 106 10 H 1S 0.00005 0.00013 -0.00001 -0.00015 0.00000 107 2S 0.00079 0.00087 0.00003 -0.00051 0.00002 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00009 -0.00001 -0.00013 -0.00009 0.00000 112 2S -0.00054 -0.00003 -0.00056 -0.00021 0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY -0.00001 0.00000 -0.00001 -0.00001 0.00000 115 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 116 12 H 1S -0.00249 -0.00207 0.00000 -0.00290 -0.00002 117 2S -0.00971 -0.00439 0.00000 -0.01196 -0.00047 118 3PX 0.00006 0.00002 0.00000 0.00013 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ -0.00002 0.00002 0.00000 0.00005 0.00000 121 13 H 1S -0.00243 -0.00161 -0.00038 -0.00041 0.00004 122 2S -0.00776 -0.00675 -0.00198 -0.00099 0.00023 123 3PX 0.00004 0.00018 0.00003 0.00003 0.00000 124 3PY -0.00003 -0.00002 0.00000 -0.00001 0.00000 125 3PZ 0.00002 0.00006 0.00001 -0.00002 0.00000 126 14 H 1S -0.00015 -0.00020 -0.00003 -0.00003 0.00000 127 2S -0.00140 -0.00041 -0.00023 -0.00004 -0.00003 128 3PX -0.00001 -0.00002 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00007 0.00020 -0.00004 0.00003 0.00000 132 2S 0.00114 0.00254 -0.00015 0.00026 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 -0.00001 -0.00001 0.00000 0.00000 137 2S 0.00015 -0.00015 0.00001 -0.00001 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00008 0.00002 0.00019 0.00002 0.00000 142 2S 0.00135 0.00020 0.00249 0.00019 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.03391 0.00246 0.00003 0.05515 -0.00106 147 2S 0.01421 0.00259 0.00004 0.05928 -0.00247 148 3PX 0.00005 0.00057 0.00000 0.00006 0.00001 149 3PY 0.00000 0.00000 0.00064 0.00000 0.00000 150 3PZ 0.00149 0.00006 0.00000 0.00011 -0.00004 41 42 43 44 45 41 4YY 0.00132 42 4ZZ -0.00019 0.00174 43 4XY 0.00000 0.00000 0.00116 44 4XZ 0.00000 0.00000 0.00000 0.00070 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 46 4 C 1S 0.00000 0.00000 0.00000 -0.00006 0.00000 47 2S -0.00026 -0.00013 0.00000 0.00111 0.00000 48 2PX -0.00070 0.00005 0.00000 0.00179 0.00000 49 2PY 0.00000 0.00000 0.00096 0.00000 0.00020 50 2PZ -0.00012 -0.00030 0.00000 0.00002 0.00000 51 3S -0.00090 -0.00037 0.00000 0.00065 0.00000 52 3PX -0.00110 -0.00009 0.00000 0.00027 0.00000 53 3PY 0.00000 0.00000 0.00054 0.00000 0.00014 54 3PZ -0.00028 -0.00065 0.00000 -0.00002 0.00000 55 4XX 0.00001 -0.00013 0.00000 0.00000 0.00000 56 4YY 0.00002 -0.00001 0.00000 -0.00003 0.00000 57 4ZZ -0.00001 0.00003 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00012 0.00000 0.00001 59 4XZ -0.00003 0.00000 0.00000 0.00002 0.00000 60 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00001 0.00000 0.00000 63 2PX 0.00001 0.00000 0.00004 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00008 -0.00008 0.00012 -0.00001 0.00000 67 3PX 0.00004 -0.00008 0.00017 -0.00001 0.00000 68 3PY 0.00007 -0.00008 0.00004 -0.00001 0.00000 69 3PZ -0.00001 0.00001 -0.00001 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00002 0.00000 0.00000 0.00000 0.00000 82 3PX -0.00010 0.00002 0.00001 0.00000 0.00000 83 3PY 0.00006 -0.00002 -0.00003 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00226 -0.00116 0.00262 0.00008 0.00027 92 2S 0.00327 -0.00280 0.00063 0.00002 0.00006 93 3PX -0.00004 -0.00001 0.00000 0.00000 0.00001 94 3PY 0.00002 -0.00005 0.00004 0.00001 0.00000 95 3PZ -0.00001 -0.00001 0.00001 -0.00002 -0.00001 96 8 H 1S -0.00002 0.00002 0.00001 0.00004 0.00002 97 2S -0.00051 0.00057 0.00002 0.00016 0.00006 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00001 -0.00001 0.00003 0.00001 0.00001 102 2S 0.00001 -0.00015 0.00003 0.00008 0.00007 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00002 0.00000 0.00000 0.00000 0.00001 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00001 0.00000 0.00000 0.00000 -0.00002 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00010 0.00000 0.00004 0.00000 117 2S -0.00016 0.00118 0.00000 0.00005 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00001 -0.00001 0.00005 0.00000 0.00000 122 2S 0.00023 -0.00019 0.00025 -0.00006 0.00001 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S -0.00001 0.00002 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00001 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S -0.00111 0.00531 0.00000 0.00052 0.00000 147 2S -0.00300 0.00614 0.00000 0.00013 0.00000 148 3PX 0.00000 -0.00001 0.00000 -0.00004 0.00000 149 3PY 0.00000 0.00000 -0.00002 0.00000 -0.00003 150 3PZ -0.00005 0.00005 0.00000 0.00001 0.00000 46 47 48 49 50 46 4 C 1S 2.05173 47 2S -0.01203 0.30880 48 2PX 0.00000 0.00000 0.38671 49 2PY 0.00000 0.00000 0.00000 0.38979 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.39318 51 3S -0.03412 0.22604 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.09511 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09396 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.09604 55 4XX -0.00113 -0.00508 0.00000 0.00000 0.00000 56 4YY -0.00112 -0.00487 0.00000 0.00000 0.00000 57 4ZZ -0.00108 -0.00550 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00013 -0.00033 -0.00072 -0.00007 62 2S -0.00014 0.00351 0.00707 0.01505 0.00159 63 2PX -0.00038 0.00802 0.00328 0.02053 0.00195 64 2PY -0.00069 0.01435 0.01936 0.02621 0.00400 65 2PZ -0.00006 0.00138 0.00199 0.00354 -0.00076 66 3S 0.00032 0.00257 0.00754 0.02163 0.00192 67 3PX -0.00049 0.00743 -0.00237 0.01314 0.00075 68 3PY -0.00075 0.01034 0.01336 0.00625 0.00256 69 3PZ -0.00007 0.00102 0.00144 0.00217 -0.00159 70 4XX 0.00000 0.00000 -0.00033 0.00010 0.00003 71 4YY -0.00004 0.00093 0.00146 -0.00057 0.00025 72 4ZZ 0.00000 -0.00025 -0.00029 -0.00042 0.00003 73 4XY -0.00006 0.00110 0.00008 0.00138 0.00031 74 4XZ -0.00001 0.00010 0.00002 0.00032 0.00023 75 4YZ -0.00001 0.00023 0.00031 0.00026 0.00030 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00002 0.00000 -0.00012 -0.00001 78 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 79 2PY 0.00000 -0.00012 0.00000 -0.00047 -0.00005 80 2PZ 0.00000 -0.00001 0.00000 -0.00005 0.00000 81 3S 0.00001 -0.00071 0.00000 -0.00291 0.00004 82 3PX 0.00000 0.00000 0.00023 0.00000 0.00000 83 3PY 0.00009 -0.00213 0.00000 -0.00485 -0.00014 84 3PZ 0.00000 -0.00022 0.00000 -0.00094 -0.00008 85 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 86 4YY 0.00000 0.00001 0.00000 0.00007 0.00001 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 91 7 H 1S 0.00000 -0.00012 -0.00034 -0.00010 -0.00002 92 2S 0.00013 -0.00209 -0.00541 -0.00144 -0.00034 93 3PX 0.00000 0.00001 0.00005 0.00001 0.00001 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 -0.00001 0.00015 -0.00003 0.00002 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00010 0.00031 0.00004 0.00003 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00006 0.00001 -0.00002 0.00007 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00005 0.00012 0.00001 -0.00008 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00170 0.02776 0.00376 0.00006 0.09290 117 2S -0.00092 0.01346 0.00260 0.00005 0.06444 118 3PX -0.00001 0.00010 0.00088 0.00000 0.00023 119 3PY 0.00000 0.00000 0.00000 0.00111 0.00000 120 3PZ -0.00023 0.00272 0.00024 0.00000 0.00217 121 13 H 1S -0.00175 0.02872 0.02522 0.06867 0.00341 122 2S -0.00119 0.01570 0.01756 0.04718 0.00240 123 3PX -0.00006 0.00073 0.00006 0.00132 0.00005 124 3PY -0.00018 0.00204 0.00132 0.00068 0.00014 125 3PZ -0.00001 0.00008 0.00005 0.00015 0.00097 126 14 H 1S 0.00000 -0.00013 -0.00024 -0.00006 -0.00018 127 2S 0.00013 -0.00234 -0.00348 -0.00095 -0.00306 128 3PX 0.00000 0.00000 0.00002 0.00001 0.00001 129 3PY 0.00000 0.00000 0.00002 0.00001 0.00001 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 -0.00013 -0.00023 -0.00024 -0.00004 132 2S 0.00014 -0.00221 -0.00359 -0.00358 -0.00050 133 3PX 0.00000 0.00000 0.00002 0.00002 0.00000 134 3PY 0.00000 0.00001 0.00002 0.00003 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00006 0.00002 0.00030 0.00002 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 0.00000 0.00003 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 -0.00014 -0.00011 0.00000 -0.00042 147 2S 0.00016 -0.00270 -0.00130 0.00000 -0.00705 148 3PX 0.00000 0.00001 0.00001 0.00000 0.00003 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00002 0.00000 0.00003 51 52 53 54 55 51 3S 0.27469 52 3PX 0.00000 0.07674 53 3PY 0.00000 0.00000 0.07261 54 3PZ 0.00000 0.00000 0.00000 0.07400 55 4XX -0.00346 0.00000 0.00000 0.00000 0.00109 56 4YY -0.00363 0.00000 0.00000 0.00000 0.00003 57 4ZZ -0.00388 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 C 1S 0.00013 -0.00032 -0.00098 -0.00011 0.00000 62 2S 0.00249 0.00497 0.01251 0.00143 0.00003 63 2PX 0.01066 -0.00245 0.01088 0.00089 -0.00036 64 2PY 0.01851 0.01175 0.00729 0.00298 0.00021 65 2PZ 0.00132 0.00176 0.00243 -0.00043 0.00006 66 3S -0.00484 0.00474 0.01724 0.00161 0.00010 67 3PX 0.00962 -0.00524 0.00851 0.00038 -0.00065 68 3PY 0.01307 0.00966 -0.00178 0.00232 0.00038 69 3PZ 0.00078 0.00139 0.00188 -0.00100 0.00009 70 4XX -0.00004 -0.00056 0.00007 0.00004 0.00000 71 4YY 0.00176 0.00120 -0.00029 0.00019 -0.00007 72 4ZZ -0.00089 -0.00042 -0.00061 -0.00017 0.00001 73 4XY 0.00066 -0.00003 0.00017 0.00008 0.00001 74 4XZ 0.00007 0.00000 0.00009 0.00013 0.00000 75 4YZ 0.00012 0.00008 0.00003 0.00026 -0.00004 76 6 C 1S 0.00001 0.00000 0.00009 0.00000 0.00000 77 2S -0.00071 0.00000 -0.00213 -0.00022 0.00000 78 2PX 0.00000 0.00023 0.00000 0.00000 0.00000 79 2PY -0.00290 0.00000 -0.00484 -0.00094 -0.00001 80 2PZ 0.00004 0.00000 -0.00013 -0.00008 0.00000 81 3S -0.00391 0.00000 -0.00802 -0.00016 -0.00006 82 3PX 0.00000 0.00061 0.00000 0.00000 0.00000 83 3PY -0.00801 0.00000 -0.00902 -0.00125 -0.00016 84 3PZ -0.00016 0.00000 -0.00125 -0.00052 -0.00002 85 4XX -0.00006 0.00000 -0.00016 -0.00002 0.00000 86 4YY 0.00027 0.00000 0.00054 0.00007 0.00000 87 4ZZ -0.00002 0.00000 -0.00002 0.00000 0.00000 88 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 90 4YZ -0.00001 0.00000 0.00002 0.00000 0.00000 91 7 H 1S -0.00243 -0.00161 -0.00038 -0.00041 0.00004 92 2S -0.00775 -0.00675 -0.00199 -0.00099 0.00023 93 3PX 0.00004 0.00018 0.00003 0.00003 0.00000 94 3PY -0.00003 -0.00002 0.00000 -0.00001 0.00000 95 3PZ 0.00002 0.00006 0.00001 -0.00002 0.00000 96 8 H 1S -0.00015 -0.00020 -0.00003 -0.00003 0.00000 97 2S -0.00139 -0.00040 -0.00023 -0.00004 -0.00003 98 3PX -0.00001 -0.00002 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00007 0.00020 -0.00004 0.00003 0.00000 102 2S 0.00114 0.00254 -0.00015 0.00026 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00009 -0.00001 -0.00013 -0.00009 0.00000 107 2S -0.00053 -0.00003 -0.00055 -0.00021 0.00001 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY -0.00001 0.00000 -0.00001 -0.00001 0.00000 110 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 111 11 H 1S 0.00005 0.00013 -0.00001 -0.00015 0.00000 112 2S 0.00079 0.00087 0.00003 -0.00051 0.00002 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.03392 0.00246 0.00004 0.05515 -0.00106 117 2S 0.01422 0.00259 0.00004 0.05927 -0.00247 118 3PX 0.00005 0.00057 0.00000 0.00006 0.00001 119 3PY 0.00000 0.00000 0.00064 0.00000 0.00000 120 3PZ 0.00149 0.00006 0.00000 0.00011 -0.00004 121 13 H 1S 0.03201 0.01463 0.03946 0.00174 -0.00071 122 2S 0.01236 0.01606 0.04257 0.00177 -0.00072 123 3PX 0.00038 0.00022 0.00028 0.00001 0.00000 124 3PY 0.00109 0.00028 -0.00002 0.00003 -0.00005 125 3PZ 0.00004 0.00001 0.00003 0.00061 -0.00001 126 14 H 1S -0.00178 -0.00287 -0.00066 -0.00052 0.00002 127 2S -0.00605 -0.00848 -0.00166 -0.00362 0.00017 128 3PX 0.00002 0.00003 0.00004 0.00003 0.00000 129 3PY 0.00005 0.00008 0.00000 0.00004 0.00000 130 3PZ -0.00002 -0.00001 0.00001 0.00001 0.00000 131 15 H 1S -0.00244 -0.00130 -0.00168 -0.00005 0.00004 132 2S -0.00850 -0.00512 -0.00617 -0.00051 0.00044 133 3PX 0.00002 0.00005 0.00007 0.00000 0.00000 134 3PY 0.00004 0.00010 0.00007 0.00000 0.00000 135 3PZ -0.00002 -0.00002 -0.00002 0.00000 0.00000 136 16 H 1S 0.00008 0.00002 0.00019 0.00002 0.00000 137 2S 0.00135 0.00020 0.00249 0.00019 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 -0.00001 -0.00001 0.00000 0.00000 142 2S 0.00015 -0.00015 0.00001 -0.00001 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S -0.00249 -0.00207 0.00000 -0.00290 -0.00002 147 2S -0.00971 -0.00439 0.00000 -0.01196 -0.00047 148 3PX 0.00006 0.00002 0.00000 0.00013 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ -0.00002 0.00002 0.00000 0.00005 0.00000 56 57 58 59 60 56 4YY 0.00132 57 4ZZ -0.00019 0.00174 58 4XY 0.00000 0.00000 0.00116 59 4XZ 0.00000 0.00000 0.00000 0.00070 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 61 5 C 1S -0.00003 0.00000 -0.00006 0.00000 -0.00001 62 2S 0.00084 -0.00026 0.00116 0.00010 0.00022 63 2PX 0.00133 -0.00032 0.00012 0.00002 0.00029 64 2PY -0.00056 -0.00041 0.00141 0.00029 0.00025 65 2PZ 0.00029 0.00003 0.00028 0.00023 0.00031 66 3S 0.00145 -0.00085 0.00075 0.00006 0.00013 67 3PX 0.00097 -0.00037 -0.00004 -0.00001 0.00007 68 3PY -0.00019 -0.00081 0.00016 0.00008 0.00002 69 3PZ 0.00024 -0.00019 0.00008 0.00017 0.00024 70 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 71 4YY 0.00006 -0.00004 -0.00008 0.00001 0.00000 72 4ZZ -0.00004 0.00001 -0.00001 0.00000 0.00000 73 4XY -0.00005 -0.00003 0.00005 -0.00001 0.00000 74 4XZ -0.00005 -0.00001 0.00001 -0.00001 -0.00002 75 4YZ 0.00001 0.00000 0.00001 -0.00001 -0.00001 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00007 0.00000 0.00000 0.00000 0.00001 80 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 81 3S 0.00027 -0.00002 0.00000 0.00000 -0.00001 82 3PX 0.00000 0.00000 -0.00004 0.00001 0.00000 83 3PY 0.00054 -0.00002 0.00000 0.00000 0.00002 84 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00001 -0.00001 0.00005 0.00000 0.00000 92 2S 0.00023 -0.00019 0.00025 -0.00006 0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S -0.00001 0.00002 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 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 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00001 0.00000 0.00000 0.00000 -0.00002 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00002 0.00000 0.00000 0.00000 0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00111 0.00531 0.00000 0.00052 0.00000 117 2S -0.00300 0.00614 0.00000 0.00012 0.00000 118 3PX 0.00000 -0.00001 0.00000 -0.00004 0.00000 119 3PY 0.00000 0.00000 -0.00002 0.00000 -0.00003 120 3PZ -0.00005 0.00005 0.00000 0.00001 0.00000 121 13 H 1S 0.00227 -0.00116 0.00262 0.00008 0.00027 122 2S 0.00328 -0.00280 0.00063 0.00002 0.00006 123 3PX -0.00004 -0.00001 0.00000 0.00000 0.00001 124 3PY 0.00002 -0.00005 0.00004 0.00001 0.00000 125 3PZ -0.00001 -0.00001 0.00001 -0.00002 -0.00001 126 14 H 1S -0.00002 0.00002 0.00001 0.00004 0.00002 127 2S -0.00051 0.00057 0.00002 0.00017 0.00006 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00001 -0.00001 0.00003 0.00001 0.00001 132 2S 0.00001 -0.00015 0.00003 0.00008 0.00007 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S -0.00001 0.00000 0.00000 0.00000 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00010 0.00000 0.00004 0.00000 147 2S -0.00016 0.00118 0.00000 0.00005 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05155 62 2S -0.01218 0.30970 63 2PX 0.00000 0.00000 0.38869 64 2PY 0.00000 0.00000 0.00000 0.38098 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.39775 66 3S -0.03349 0.22619 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.09661 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09456 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.09508 70 4XX -0.00114 -0.00483 0.00000 0.00000 0.00000 71 4YY -0.00115 -0.00500 0.00000 0.00000 0.00000 72 4ZZ -0.00107 -0.00545 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00014 -0.00038 -0.00069 -0.00006 77 2S -0.00013 0.00351 0.00800 0.01438 0.00136 78 2PX -0.00032 0.00705 0.00325 0.01935 0.00196 79 2PY -0.00073 0.01508 0.02051 0.02635 0.00351 80 2PZ -0.00007 0.00158 0.00193 0.00397 -0.00075 81 3S 0.00013 0.00248 0.01063 0.01856 0.00130 82 3PX -0.00032 0.00496 -0.00245 0.01174 0.00174 83 3PY -0.00098 0.01254 0.01087 0.00737 0.00241 84 3PZ -0.00011 0.00142 0.00088 0.00296 -0.00043 85 4XX 0.00000 0.00003 -0.00036 0.00021 0.00006 86 4YY -0.00003 0.00085 0.00133 -0.00056 0.00029 87 4ZZ 0.00000 -0.00026 -0.00032 -0.00041 0.00003 88 4XY -0.00006 0.00116 0.00012 0.00142 0.00028 89 4XZ 0.00000 0.00010 0.00002 0.00028 0.00024 90 4YZ -0.00001 0.00022 0.00028 0.00025 0.00031 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00022 0.00015 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 -0.00013 -0.00010 -0.00013 -0.00027 107 2S 0.00014 -0.00245 -0.00202 -0.00153 -0.00412 108 3PX 0.00000 0.00000 0.00001 0.00001 0.00001 109 3PY 0.00000 0.00000 0.00001 0.00001 0.00001 110 3PZ 0.00000 0.00000 0.00001 0.00001 0.00000 111 11 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 112 2S 0.00002 -0.00035 -0.00064 -0.00024 0.00032 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 -0.00013 -0.00010 -0.00013 -0.00027 117 2S 0.00014 -0.00246 -0.00202 -0.00151 -0.00413 118 3PX 0.00000 0.00000 0.00001 0.00001 0.00001 119 3PY 0.00000 0.00000 0.00001 0.00001 0.00001 120 3PZ 0.00000 0.00000 0.00001 0.00001 0.00000 121 13 H 1S 0.00000 -0.00012 -0.00001 -0.00046 0.00000 122 2S 0.00013 -0.00203 -0.00011 -0.00691 0.00002 123 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 124 3PY 0.00000 0.00001 0.00000 0.00006 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S -0.00173 0.02830 0.03338 0.00550 0.05833 127 2S -0.00101 0.01432 0.02293 0.00400 0.04046 128 3PX -0.00008 0.00103 -0.00007 0.00015 0.00157 129 3PY -0.00001 0.00015 0.00015 0.00076 0.00022 130 3PZ -0.00015 0.00166 0.00159 0.00022 0.00011 131 15 H 1S -0.00173 0.02830 0.03370 0.00545 0.05806 132 2S -0.00101 0.01433 0.02315 0.00397 0.04027 133 3PX -0.00008 0.00104 -0.00007 0.00015 0.00158 134 3PY -0.00001 0.00015 0.00015 0.00076 0.00021 135 3PZ -0.00015 0.00166 0.00159 0.00021 0.00010 136 16 H 1S 0.00000 -0.00012 -0.00001 -0.00046 0.00000 137 2S 0.00013 -0.00203 -0.00011 -0.00691 0.00002 138 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 139 3PY 0.00000 0.00001 0.00000 0.00006 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00008 0.00022 0.00015 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 147 2S 0.00002 -0.00035 -0.00065 -0.00024 0.00032 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.27824 67 3PX 0.00000 0.07625 68 3PY 0.00000 0.00000 0.07696 69 3PZ 0.00000 0.00000 0.00000 0.07153 70 4XX -0.00312 0.00000 0.00000 0.00000 0.00058 71 4YY -0.00358 0.00000 0.00000 0.00000 -0.00002 72 4ZZ -0.00412 0.00000 0.00000 0.00000 0.00010 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00032 -0.00049 -0.00076 -0.00007 0.00000 77 2S 0.00257 0.00741 0.01037 0.00100 -0.00001 78 2PX 0.00752 -0.00237 0.01335 0.00142 -0.00033 79 2PY 0.02166 0.01313 0.00632 0.00215 0.00009 80 2PZ 0.00190 0.00073 0.00254 -0.00158 0.00003 81 3S -0.00485 0.00959 0.01311 0.00076 -0.00004 82 3PX 0.00473 -0.00523 0.00966 0.00137 -0.00056 83 3PY 0.01725 0.00851 -0.00174 0.00186 0.00007 84 3PZ 0.00159 0.00038 0.00230 -0.00099 0.00003 85 4XX 0.00010 -0.00064 0.00038 0.00009 0.00000 86 4YY 0.00146 0.00097 -0.00019 0.00024 -0.00006 87 4ZZ -0.00085 -0.00038 -0.00081 -0.00019 0.00001 88 4XY 0.00075 -0.00004 0.00017 0.00008 0.00000 89 4XZ 0.00005 -0.00001 0.00008 0.00017 0.00000 90 4YZ 0.00013 0.00007 0.00002 0.00024 0.00000 91 7 H 1S 0.00008 0.00010 0.00013 -0.00001 0.00000 92 2S 0.00134 0.00149 0.00148 -0.00005 -0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 97 2S 0.00007 0.00016 -0.00002 -0.00003 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 102 2S 0.00007 0.00016 -0.00002 -0.00003 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00185 -0.00039 -0.00178 -0.00201 0.00000 107 2S -0.00721 -0.00246 -0.00405 -0.00760 0.00006 108 3PX 0.00002 0.00001 0.00004 0.00004 0.00000 109 3PY 0.00005 0.00006 0.00003 0.00006 0.00000 110 3PZ -0.00002 0.00002 -0.00001 0.00000 0.00000 111 11 H 1S -0.00046 -0.00011 -0.00035 0.00013 0.00000 112 2S -0.00282 -0.00085 -0.00136 0.00138 -0.00001 113 3PX 0.00000 -0.00001 -0.00001 0.00001 0.00000 114 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 115 3PZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 116 12 H 1S -0.00185 -0.00039 -0.00177 -0.00201 0.00000 117 2S -0.00721 -0.00247 -0.00403 -0.00763 0.00006 118 3PX 0.00002 0.00001 0.00004 0.00004 0.00000 119 3PY 0.00005 0.00006 0.00003 0.00006 0.00000 120 3PZ -0.00002 0.00002 -0.00001 0.00000 0.00000 121 13 H 1S -0.00270 -0.00023 -0.00265 -0.00001 0.00000 122 2S -0.00913 -0.00059 -0.01012 0.00001 -0.00019 123 3PX 0.00001 -0.00002 0.00004 0.00000 0.00000 124 3PY 0.00001 0.00001 0.00020 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 126 14 H 1S 0.03165 0.02007 0.00350 0.03403 -0.00029 127 2S 0.01046 0.02175 0.00398 0.03668 0.00022 128 3PX 0.00058 0.00011 0.00003 0.00033 0.00000 129 3PY 0.00008 0.00003 0.00052 0.00005 0.00000 130 3PZ 0.00084 0.00034 0.00005 -0.00001 -0.00003 131 15 H 1S 0.03164 0.02026 0.00347 0.03386 -0.00027 132 2S 0.01046 0.02196 0.00395 0.03649 0.00025 133 3PX 0.00058 0.00011 0.00003 0.00033 0.00000 134 3PY 0.00008 0.00003 0.00052 0.00005 0.00000 135 3PZ 0.00083 0.00034 0.00005 -0.00001 -0.00003 136 16 H 1S -0.00270 -0.00023 -0.00266 -0.00001 0.00000 137 2S -0.00912 -0.00058 -0.01014 0.00002 -0.00019 138 3PX 0.00001 -0.00002 0.00004 0.00000 0.00000 139 3PY 0.00001 0.00001 0.00020 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 141 17 H 1S 0.00008 0.00010 0.00013 -0.00001 0.00000 142 2S 0.00134 0.00149 0.00149 -0.00004 -0.00001 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S -0.00046 -0.00011 -0.00035 0.00013 0.00000 147 2S -0.00283 -0.00085 -0.00137 0.00139 -0.00001 148 3PX 0.00000 -0.00001 -0.00001 0.00001 0.00000 149 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 150 3PZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00136 72 4ZZ -0.00011 0.00089 73 4XY 0.00000 0.00000 0.00097 74 4XZ 0.00000 0.00000 0.00000 0.00144 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00056 76 6 C 1S -0.00004 0.00000 -0.00006 -0.00001 -0.00001 77 2S 0.00093 -0.00025 0.00110 0.00010 0.00023 78 2PX 0.00146 -0.00028 0.00008 0.00001 0.00030 79 2PY -0.00056 -0.00042 0.00139 0.00032 0.00026 80 2PZ 0.00025 0.00003 0.00031 0.00023 0.00030 81 3S 0.00177 -0.00089 0.00066 0.00007 0.00012 82 3PX 0.00120 -0.00042 -0.00003 0.00000 0.00008 83 3PY -0.00028 -0.00062 0.00017 0.00008 0.00003 84 3PZ 0.00019 -0.00017 0.00008 0.00013 0.00026 85 4XX -0.00007 0.00001 0.00001 0.00000 -0.00003 86 4YY 0.00006 -0.00004 -0.00005 -0.00005 0.00001 87 4ZZ -0.00004 0.00001 -0.00003 -0.00001 0.00000 88 4XY -0.00008 -0.00001 0.00005 0.00001 0.00001 89 4XZ 0.00001 0.00000 -0.00001 -0.00001 -0.00001 90 4YZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 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 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00001 0.00002 0.00000 0.00004 0.00003 107 2S -0.00026 0.00043 -0.00007 0.00023 0.00012 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00003 0.00005 -0.00002 -0.00002 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00001 0.00003 0.00000 0.00004 0.00003 117 2S -0.00026 0.00043 -0.00007 0.00023 0.00012 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00011 0.00000 0.00000 0.00000 0.00000 122 2S 0.00081 -0.00009 -0.00005 -0.00001 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S -0.00106 0.00091 0.00027 0.00321 0.00043 127 2S -0.00234 0.00172 0.00007 0.00080 0.00010 128 3PX 0.00000 -0.00006 0.00000 0.00003 -0.00001 129 3PY 0.00001 0.00001 -0.00003 -0.00001 0.00000 130 3PZ -0.00005 0.00001 -0.00001 0.00002 0.00002 131 15 H 1S -0.00106 0.00089 0.00027 0.00322 0.00042 132 2S -0.00235 0.00169 0.00007 0.00080 0.00010 133 3PX 0.00000 -0.00006 0.00000 0.00003 -0.00001 134 3PY 0.00001 0.00001 -0.00003 -0.00001 0.00000 135 3PZ -0.00004 0.00001 -0.00001 0.00002 0.00002 136 16 H 1S 0.00011 0.00000 0.00000 0.00000 0.00000 137 2S 0.00081 -0.00009 -0.00005 -0.00001 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00003 0.00006 -0.00002 -0.00002 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05173 77 2S -0.01203 0.30880 78 2PX 0.00000 0.00000 0.38669 79 2PY 0.00000 0.00000 0.00000 0.38974 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.39322 81 3S -0.03412 0.22604 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.09511 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.09399 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.09606 85 4XX -0.00113 -0.00508 0.00000 0.00000 0.00000 86 4YY -0.00112 -0.00487 0.00000 0.00000 0.00000 87 4ZZ -0.00108 -0.00550 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 0.00003 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00010 0.00031 0.00004 0.00003 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00001 0.00015 -0.00003 0.00002 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00170 0.02776 0.00373 0.00005 0.09295 107 2S -0.00092 0.01347 0.00258 0.00004 0.06447 108 3PX -0.00001 0.00010 0.00088 0.00000 0.00023 109 3PY 0.00000 0.00000 0.00000 0.00111 0.00000 110 3PZ -0.00023 0.00272 0.00024 0.00000 0.00217 111 11 H 1S 0.00000 -0.00014 -0.00011 0.00000 -0.00042 112 2S 0.00016 -0.00270 -0.00130 0.00000 -0.00705 113 3PX 0.00000 0.00001 0.00001 0.00000 0.00003 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00002 0.00000 0.00003 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00005 0.00001 -0.00002 0.00007 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00006 0.00002 0.00030 0.00002 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 -0.00013 -0.00023 -0.00024 -0.00004 127 2S 0.00014 -0.00221 -0.00356 -0.00360 -0.00051 128 3PX 0.00000 0.00000 0.00002 0.00002 0.00000 129 3PY 0.00000 0.00001 0.00002 0.00003 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 -0.00013 -0.00024 -0.00006 -0.00018 132 2S 0.00013 -0.00233 -0.00349 -0.00096 -0.00304 133 3PX 0.00000 0.00000 0.00002 0.00001 0.00001 134 3PY 0.00000 0.00000 0.00002 0.00001 0.00001 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S -0.00175 0.02872 0.02525 0.06856 0.00349 137 2S -0.00119 0.01570 0.01759 0.04710 0.00246 138 3PX -0.00006 0.00073 0.00006 0.00132 0.00005 139 3PY -0.00018 0.00203 0.00132 0.00068 0.00014 140 3PZ -0.00001 0.00008 0.00005 0.00015 0.00097 141 17 H 1S 0.00000 -0.00012 -0.00034 -0.00010 -0.00002 142 2S 0.00013 -0.00209 -0.00541 -0.00144 -0.00034 143 3PX 0.00000 0.00001 0.00005 0.00001 0.00001 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00005 0.00012 0.00001 -0.00008 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.27473 82 3PX 0.00000 0.07673 83 3PY 0.00000 0.00000 0.07267 84 3PZ 0.00000 0.00000 0.00000 0.07401 85 4XX -0.00346 0.00000 0.00000 0.00000 0.00109 86 4YY -0.00363 0.00000 0.00000 0.00000 0.00003 87 4ZZ -0.00389 0.00000 0.00000 0.00000 -0.00009 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00001 -0.00001 0.00000 0.00000 92 2S 0.00015 -0.00015 0.00001 -0.00001 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00007 0.00020 -0.00004 0.00003 0.00000 97 2S 0.00114 0.00254 -0.00015 0.00026 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00015 -0.00020 -0.00003 -0.00003 0.00000 102 2S -0.00139 -0.00040 -0.00023 -0.00004 -0.00003 103 3PX -0.00001 -0.00002 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.03390 0.00244 0.00003 0.05519 -0.00106 107 2S 0.01420 0.00257 0.00003 0.05932 -0.00247 108 3PX 0.00005 0.00057 0.00000 0.00005 0.00001 109 3PY 0.00000 0.00000 0.00064 0.00000 0.00000 110 3PZ 0.00149 0.00006 0.00000 0.00011 -0.00004 111 11 H 1S -0.00249 -0.00207 0.00000 -0.00290 -0.00002 112 2S -0.00970 -0.00440 0.00000 -0.01195 -0.00047 113 3PX 0.00006 0.00002 0.00000 0.00013 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00002 0.00002 0.00000 0.00005 0.00000 116 12 H 1S -0.00009 -0.00001 -0.00013 -0.00009 0.00000 117 2S -0.00055 -0.00003 -0.00057 -0.00021 0.00001 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY -0.00001 0.00000 -0.00001 -0.00001 0.00000 120 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 121 13 H 1S 0.00008 0.00002 0.00019 0.00002 0.00000 122 2S 0.00135 0.00020 0.00250 0.00019 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S -0.00245 -0.00129 -0.00169 -0.00005 0.00004 127 2S -0.00851 -0.00509 -0.00620 -0.00053 0.00044 128 3PX 0.00002 0.00004 0.00007 0.00000 0.00000 129 3PY 0.00004 0.00010 0.00007 0.00000 0.00000 130 3PZ -0.00002 -0.00002 -0.00002 0.00000 0.00000 131 15 H 1S -0.00178 -0.00287 -0.00066 -0.00051 0.00002 132 2S -0.00604 -0.00848 -0.00167 -0.00359 0.00017 133 3PX 0.00002 0.00003 0.00004 0.00003 0.00000 134 3PY 0.00005 0.00008 0.00000 0.00004 0.00000 135 3PZ -0.00002 -0.00001 0.00001 0.00001 0.00000 136 16 H 1S 0.03200 0.01465 0.03941 0.00179 -0.00071 137 2S 0.01233 0.01610 0.04251 0.00182 -0.00072 138 3PX 0.00038 0.00022 0.00028 0.00001 0.00000 139 3PY 0.00109 0.00028 -0.00002 0.00003 -0.00005 140 3PZ 0.00004 0.00001 0.00003 0.00061 -0.00001 141 17 H 1S -0.00244 -0.00161 -0.00038 -0.00040 0.00004 142 2S -0.00777 -0.00676 -0.00197 -0.00099 0.00023 143 3PX 0.00004 0.00018 0.00003 0.00003 0.00000 144 3PY -0.00003 -0.00002 0.00000 -0.00001 0.00000 145 3PZ 0.00002 0.00006 0.00001 -0.00002 0.00000 146 18 H 1S 0.00005 0.00014 -0.00001 -0.00015 0.00000 147 2S 0.00078 0.00087 0.00003 -0.00051 0.00002 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4YY 0.00132 87 4ZZ -0.00019 0.00174 88 4XY 0.00000 0.00000 0.00116 89 4XZ 0.00000 0.00000 0.00000 0.00070 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00002 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00111 0.00531 0.00000 0.00052 0.00000 107 2S -0.00300 0.00615 0.00000 0.00012 0.00000 108 3PX 0.00000 -0.00001 0.00000 -0.00004 0.00000 109 3PY 0.00000 0.00000 -0.00002 0.00000 -0.00003 110 3PZ -0.00005 0.00005 0.00000 0.00001 0.00000 111 11 H 1S 0.00000 0.00010 0.00000 0.00004 0.00000 112 2S -0.00016 0.00118 0.00000 0.00005 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00001 0.00000 0.00000 0.00000 -0.00002 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S -0.00001 0.00000 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00001 -0.00001 0.00003 0.00001 0.00001 127 2S 0.00001 -0.00015 0.00003 0.00008 0.00007 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S -0.00002 0.00002 0.00001 0.00004 0.00002 132 2S -0.00051 0.00057 0.00002 0.00016 0.00006 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00226 -0.00116 0.00262 0.00008 0.00028 137 2S 0.00327 -0.00280 0.00063 0.00002 0.00006 138 3PX -0.00004 -0.00001 0.00000 0.00000 0.00001 139 3PY 0.00002 -0.00005 0.00004 0.00001 0.00000 140 3PZ -0.00001 -0.00001 0.00001 -0.00002 -0.00001 141 17 H 1S 0.00001 -0.00001 0.00005 0.00000 0.00000 142 2S 0.00023 -0.00019 0.00025 -0.00006 0.00001 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00002 0.00000 0.00000 0.00000 0.00001 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21907 92 2S 0.12299 0.17557 93 3PX 0.00000 0.00000 0.00022 94 3PY 0.00000 0.00000 0.00000 0.00036 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 96 8 H 1S -0.00003 -0.00133 0.00000 0.00000 0.00000 97 2S -0.00148 -0.00683 0.00001 -0.00003 -0.00001 98 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 100 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00016 0.00000 0.00000 0.00000 102 2S 0.00015 0.00157 -0.00001 -0.00002 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00009 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00001 -0.00043 0.00000 0.00000 0.00000 117 2S -0.00049 -0.00244 -0.00001 -0.00001 -0.00003 118 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 121 13 H 1S -0.00001 -0.00052 0.00000 0.00000 0.00000 122 2S -0.00052 -0.00207 -0.00004 0.00000 0.00000 123 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00011 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S -0.00047 -0.00746 0.00001 0.00001 0.00009 147 2S -0.00783 -0.02437 0.00000 -0.00006 0.00034 148 3PX 0.00003 0.00011 0.00000 0.00000 0.00000 149 3PY 0.00006 0.00023 0.00000 0.00000 0.00000 150 3PZ 0.00003 -0.00004 0.00000 0.00000 0.00000 96 97 98 99 100 96 8 H 1S 0.21898 97 2S 0.12330 0.17802 98 3PX 0.00000 0.00000 0.00025 99 3PY 0.00000 0.00000 0.00000 0.00016 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033 101 9 H 1S -0.00047 -0.00759 0.00000 0.00001 0.00010 102 2S -0.00759 -0.02366 0.00000 0.00003 0.00026 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00001 0.00003 0.00000 0.00000 0.00000 105 3PZ 0.00010 0.00026 0.00000 0.00000 0.00001 106 10 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 0.00001 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00003 -0.00138 0.00000 0.00000 0.00000 112 2S -0.00149 -0.00650 -0.00004 0.00000 0.00000 113 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 115 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00017 0.00000 0.00000 0.00000 117 2S 0.00021 0.00249 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00001 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00004 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00015 0.00000 0.00000 0.00000 142 2S 0.00016 0.00157 0.00000 -0.00003 0.00000 143 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 144 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00042 0.00000 0.00000 0.00000 147 2S 0.00042 0.00481 0.00000 0.00000 0.00000 148 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 9 H 1S 0.21897 102 2S 0.12329 0.17801 103 3PX 0.00000 0.00000 0.00025 104 3PY 0.00000 0.00000 0.00000 0.00016 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033 106 10 H 1S 0.00000 0.00017 0.00000 0.00000 0.00000 107 2S 0.00021 0.00248 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00042 0.00000 0.00000 0.00000 112 2S 0.00042 0.00481 0.00000 0.00000 0.00000 113 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 117 2S 0.00000 0.00002 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00004 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00001 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S -0.00003 -0.00148 0.00000 0.00000 0.00000 142 2S -0.00133 -0.00683 -0.00001 -0.00001 -0.00001 143 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 144 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 145 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 146 18 H 1S -0.00003 -0.00138 0.00000 0.00000 0.00000 147 2S -0.00148 -0.00649 -0.00004 0.00000 0.00000 148 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 149 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 150 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 106 107 108 109 110 106 10 H 1S 0.21875 107 2S 0.12368 0.18132 108 3PX 0.00000 0.00000 0.00015 109 3PY 0.00000 0.00000 0.00000 0.00015 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 111 11 H 1S 0.00000 0.00046 0.00000 0.00000 0.00000 112 2S 0.00046 0.00553 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00009 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S -0.00003 -0.00149 0.00000 0.00000 0.00000 127 2S -0.00139 -0.00652 -0.00002 -0.00001 -0.00001 128 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00042 0.00000 0.00000 0.00000 132 2S 0.00042 0.00481 -0.00001 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S -0.00047 -0.00783 0.00003 0.00006 0.00003 137 2S -0.00746 -0.02437 0.00011 0.00023 -0.00004 138 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00001 -0.00006 0.00000 0.00000 0.00000 140 3PZ 0.00009 0.00034 0.00000 0.00000 0.00000 141 17 H 1S -0.00001 -0.00050 0.00000 0.00000 0.00000 142 2S -0.00043 -0.00246 -0.00002 -0.00001 -0.00001 143 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 144 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 145 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 -0.00008 0.00000 0.00000 0.00000 147 2S -0.00008 -0.00025 0.00000 0.00002 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 11 H 1S 0.21875 112 2S 0.12368 0.18132 113 3PX 0.00000 0.00000 0.00015 114 3PY 0.00000 0.00000 0.00000 0.00015 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 116 12 H 1S 0.00000 -0.00008 0.00000 0.00000 0.00000 117 2S -0.00008 -0.00025 0.00000 0.00002 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00001 0.00001 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00021 0.00000 0.00000 0.00000 132 2S 0.00016 0.00247 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S -0.00001 -0.00050 0.00000 0.00000 0.00000 137 2S -0.00043 -0.00246 -0.00002 -0.00001 -0.00001 138 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 139 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 140 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 141 17 H 1S -0.00047 -0.00783 0.00003 0.00006 0.00003 142 2S -0.00746 -0.02437 0.00011 0.00023 -0.00004 143 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00001 -0.00006 0.00000 0.00000 0.00000 145 3PZ 0.00009 0.00034 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.21875 117 2S 0.12368 0.18135 118 3PX 0.00000 0.00000 0.00015 119 3PY 0.00000 0.00000 0.00000 0.00015 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 121 13 H 1S -0.00047 -0.00783 0.00003 0.00006 0.00003 122 2S -0.00746 -0.02437 0.00011 0.00023 -0.00004 123 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00001 -0.00006 0.00000 0.00000 0.00000 125 3PZ 0.00009 0.00034 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00042 0.00000 0.00000 0.00000 127 2S 0.00042 0.00482 -0.00001 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S -0.00003 -0.00148 0.00000 0.00000 0.00000 132 2S -0.00138 -0.00648 -0.00002 -0.00001 -0.00001 133 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 -0.00009 0.00000 0.00000 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00046 0.00000 0.00000 0.00000 147 2S 0.00046 0.00553 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 13 H 1S 0.21907 122 2S 0.12299 0.17559 123 3PX 0.00000 0.00000 0.00022 124 3PY 0.00000 0.00000 0.00000 0.00036 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 126 14 H 1S -0.00003 -0.00133 0.00000 0.00000 0.00000 127 2S -0.00148 -0.00682 0.00001 -0.00003 -0.00001 128 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 129 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00016 0.00000 0.00000 0.00000 132 2S 0.00015 0.00156 -0.00001 -0.00002 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 -0.00011 0.00000 0.00000 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S -0.00001 -0.00043 0.00000 0.00000 0.00000 147 2S -0.00049 -0.00244 -0.00001 -0.00001 -0.00003 148 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 149 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 150 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 126 127 128 129 130 126 14 H 1S 0.21897 127 2S 0.12330 0.17802 128 3PX 0.00000 0.00000 0.00025 129 3PY 0.00000 0.00000 0.00000 0.00016 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033 131 15 H 1S -0.00047 -0.00759 0.00000 0.00001 0.00010 132 2S -0.00759 -0.02366 0.00000 0.00003 0.00025 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00001 0.00003 0.00000 0.00000 0.00000 135 3PZ 0.00010 0.00026 0.00000 0.00000 0.00001 136 16 H 1S 0.00000 0.00016 0.00000 0.00000 0.00000 137 2S 0.00016 0.00158 0.00000 -0.00003 0.00000 138 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 139 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00017 0.00000 0.00000 0.00000 147 2S 0.00021 0.00250 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 15 H 1S 0.21898 132 2S 0.12330 0.17801 133 3PX 0.00000 0.00000 0.00025 134 3PY 0.00000 0.00000 0.00000 0.00016 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00032 136 16 H 1S -0.00003 -0.00148 0.00000 0.00000 0.00000 137 2S -0.00133 -0.00684 -0.00001 -0.00001 -0.00001 138 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 139 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 140 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 147 2S 0.00000 0.00002 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 16 H 1S 0.21907 137 2S 0.12298 0.17557 138 3PX 0.00000 0.00000 0.00022 139 3PY 0.00000 0.00000 0.00000 0.00036 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 141 17 H 1S -0.00001 -0.00052 0.00000 0.00000 0.00000 142 2S -0.00052 -0.00206 -0.00004 0.00000 0.00000 143 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 17 H 1S 0.21907 142 2S 0.12299 0.17558 143 3PX 0.00000 0.00000 0.00022 144 3PY 0.00000 0.00000 0.00000 0.00036 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00009 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 18 H 1S 0.21875 147 2S 0.12368 0.18135 148 3PX 0.00000 0.00000 0.00015 149 3PY 0.00000 0.00000 0.00000 0.00015 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 Gross orbital populations: 1 1 1 C 1S 1.99227 2 2S 0.68340 3 2PX 0.69267 4 2PY 0.69765 5 2PZ 0.70258 6 3S 0.58841 7 3PX 0.25044 8 3PY 0.27637 9 3PZ 0.29693 10 4XX -0.00681 11 4YY -0.00560 12 4ZZ -0.00512 13 4XY 0.01039 14 4XZ 0.00633 15 4YZ 0.00264 16 2 C 1S 1.99219 17 2S 0.68444 18 2PX 0.69578 19 2PY 0.68366 20 2PZ 0.70909 21 3S 0.58034 22 3PX 0.28051 23 3PY 0.24230 24 3PZ 0.30489 25 4XX -0.00943 26 4YY -0.00512 27 4ZZ -0.00980 28 4XY 0.00901 29 4XZ 0.01196 30 4YZ 0.00501 31 3 C 1S 1.99227 32 2S 0.68340 33 2PX 0.69271 34 2PY 0.69765 35 2PZ 0.70255 36 3S 0.58841 37 3PX 0.25047 38 3PY 0.27638 39 3PZ 0.29683 40 4XX -0.00682 41 4YY -0.00560 42 4ZZ -0.00512 43 4XY 0.01040 44 4XZ 0.00635 45 4YZ 0.00264 46 4 C 1S 1.99227 47 2S 0.68340 48 2PX 0.69271 49 2PY 0.69769 50 2PZ 0.70254 51 3S 0.58842 52 3PX 0.25045 53 3PY 0.27637 54 3PZ 0.29682 55 4XX -0.00681 56 4YY -0.00560 57 4ZZ -0.00512 58 4XY 0.01040 59 4XZ 0.00635 60 4YZ 0.00264 61 5 C 1S 1.99219 62 2S 0.68444 63 2PX 0.69578 64 2PY 0.68366 65 2PZ 0.70909 66 3S 0.58034 67 3PX 0.28051 68 3PY 0.24230 69 3PZ 0.30489 70 4XX -0.00943 71 4YY -0.00512 72 4ZZ -0.00980 73 4XY 0.00901 74 4XZ 0.01196 75 4YZ 0.00501 76 6 C 1S 1.99227 77 2S 0.68340 78 2PX 0.69268 79 2PY 0.69761 80 2PZ 0.70259 81 3S 0.58840 82 3PX 0.25046 83 3PY 0.27637 84 3PZ 0.29694 85 4XX -0.00681 86 4YY -0.00560 87 4ZZ -0.00513 88 4XY 0.01040 89 4XZ 0.00633 90 4YZ 0.00264 91 7 H 1S 0.53616 92 2S 0.36429 93 3PX 0.00354 94 3PY 0.00585 95 3PZ 0.00251 96 8 H 1S 0.53626 97 2S 0.36144 98 3PX 0.00414 99 3PY 0.00252 100 3PZ 0.00522 101 9 H 1S 0.53626 102 2S 0.36145 103 3PX 0.00414 104 3PY 0.00252 105 3PZ 0.00522 106 10 H 1S 0.53604 107 2S 0.36023 108 3PX 0.00246 109 3PY 0.00236 110 3PZ 0.00702 111 11 H 1S 0.53604 112 2S 0.36023 113 3PX 0.00246 114 3PY 0.00236 115 3PZ 0.00702 116 12 H 1S 0.53604 117 2S 0.36026 118 3PX 0.00246 119 3PY 0.00236 120 3PZ 0.00702 121 13 H 1S 0.53615 122 2S 0.36431 123 3PX 0.00354 124 3PY 0.00586 125 3PZ 0.00251 126 14 H 1S 0.53626 127 2S 0.36143 128 3PX 0.00413 129 3PY 0.00252 130 3PZ 0.00522 131 15 H 1S 0.53626 132 2S 0.36146 133 3PX 0.00415 134 3PY 0.00252 135 3PZ 0.00521 136 16 H 1S 0.53615 137 2S 0.36427 138 3PX 0.00354 139 3PY 0.00585 140 3PZ 0.00251 141 17 H 1S 0.53615 142 2S 0.36429 143 3PX 0.00354 144 3PY 0.00585 145 3PZ 0.00251 146 18 H 1S 0.53604 147 2S 0.36026 148 3PX 0.00246 149 3PY 0.00236 150 3PZ 0.00702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904612 0.374036 -0.054326 -0.009089 -0.042098 0.382698 2 C 0.374036 4.912016 0.374057 -0.042107 -0.020143 -0.042089 3 C -0.054326 0.374057 4.904708 0.382659 -0.042098 -0.009106 4 C -0.009089 -0.042107 0.382659 4.904582 0.374140 -0.054327 5 C -0.042098 -0.020143 -0.042098 0.374140 4.912015 0.373954 6 C 0.382698 -0.042089 -0.009106 -0.054327 0.373954 4.904741 7 H 0.004925 -0.033978 0.380534 -0.031088 0.005011 0.000027 8 H -0.035204 0.380739 -0.034976 -0.002404 0.000178 0.004518 9 H -0.034969 0.380748 -0.035203 0.004520 0.000176 -0.002388 10 H -0.043978 -0.005416 0.001298 -0.001589 -0.036988 0.384634 11 H 0.384639 -0.036998 -0.001607 0.001302 -0.005414 -0.043976 12 H 0.001298 -0.005436 -0.044007 0.384622 -0.037006 -0.001628 13 H 0.000028 0.005012 -0.031094 0.380533 -0.033982 0.004930 14 H 0.004514 0.000178 -0.002425 -0.034992 0.380751 -0.035212 15 H -0.002367 0.000176 0.004524 -0.035195 0.380737 -0.034954 16 H -0.031102 0.005012 0.000027 0.004920 -0.033976 0.380542 17 H 0.380540 -0.033980 0.004925 0.000027 0.005013 -0.031108 18 H -0.001610 -0.036996 0.384618 -0.044009 -0.005438 0.001294 7 8 9 10 11 12 1 C 0.004925 -0.035204 -0.034969 -0.043978 0.384639 0.001298 2 C -0.033978 0.380739 0.380748 -0.005416 -0.036998 -0.005436 3 C 0.380534 -0.034976 -0.035203 0.001298 -0.001607 -0.044007 4 C -0.031088 -0.002404 0.004520 -0.001589 0.001302 0.384622 5 C 0.005011 0.000178 0.000176 -0.036988 -0.005414 -0.037006 6 C 0.000027 0.004518 -0.002388 0.384634 -0.043976 -0.001628 7 H 0.641355 -0.009735 0.001826 -0.000054 -0.000093 -0.003451 8 H -0.009735 0.644329 -0.038522 0.000020 -0.009476 0.002870 9 H 0.001826 -0.038522 0.644310 0.002862 0.005644 0.000021 10 H -0.000054 0.000020 0.002862 0.648162 0.006449 -0.000155 11 H -0.000093 -0.009476 0.005644 0.006449 0.648163 -0.000371 12 H -0.003451 0.002870 0.000021 -0.000155 -0.000371 0.648201 13 H -0.003198 -0.000101 -0.000188 -0.000094 -0.000054 -0.039329 14 H -0.000101 0.000012 0.000037 -0.009496 0.000019 0.005649 15 H -0.000188 0.000037 0.000012 0.005640 0.002849 -0.009443 16 H -0.000003 -0.000188 -0.000101 -0.039329 -0.003479 -0.000092 17 H -0.000113 0.001832 -0.009735 -0.003480 -0.039330 -0.000054 18 H -0.039328 0.005645 -0.009462 -0.000370 -0.000155 0.006451 13 14 15 16 17 18 1 C 0.000028 0.004514 -0.002367 -0.031102 0.380540 -0.001610 2 C 0.005012 0.000178 0.000176 0.005012 -0.033980 -0.036996 3 C -0.031094 -0.002425 0.004524 0.000027 0.004925 0.384618 4 C 0.380533 -0.034992 -0.035195 0.004920 0.000027 -0.044009 5 C -0.033982 0.380751 0.380737 -0.033976 0.005013 -0.005438 6 C 0.004930 -0.035212 -0.034954 0.380542 -0.031108 0.001294 7 H -0.003198 -0.000101 -0.000188 -0.000003 -0.000113 -0.039328 8 H -0.000101 0.000012 0.000037 -0.000188 0.001832 0.005645 9 H -0.000188 0.000037 0.000012 -0.000101 -0.009735 -0.009462 10 H -0.000094 -0.009496 0.005640 -0.039329 -0.003480 -0.000370 11 H -0.000054 0.000019 0.002849 -0.003479 -0.039330 -0.000155 12 H -0.039329 0.005649 -0.009443 -0.000092 -0.000054 0.006451 13 H 0.641378 -0.009719 0.001814 -0.000113 -0.000003 -0.003452 14 H -0.009719 0.644329 -0.038522 0.001845 -0.000188 0.002883 15 H 0.001814 -0.038522 0.644308 -0.009751 -0.000101 0.000021 16 H -0.000113 0.001845 -0.009751 0.641350 -0.003181 -0.000054 17 H -0.000003 -0.000188 -0.000101 -0.003181 0.641371 -0.000093 18 H -0.003452 0.002883 0.000021 -0.000054 -0.000093 0.648198 Mulliken charges: 1 1 C -0.182546 2 C -0.174832 3 C -0.182509 4 C -0.182505 5 C -0.174831 6 C -0.182550 7 H 0.087650 8 H 0.090425 9 H 0.090413 10 H 0.091882 11 H 0.091887 12 H 0.091861 13 H 0.087631 14 H 0.090435 15 H 0.090403 16 H 0.087674 17 H 0.087656 18 H 0.091857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003003 2 C 0.006006 3 C -0.003002 4 C -0.003013 5 C 0.006007 6 C -0.002994 Electronic spatial extent (au): = 590.2094 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0369 YY= -39.8478 ZZ= -39.3943 XY= 0.0000 XZ= 0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2772 YY= -0.0881 ZZ= 0.3653 XY= 0.0000 XZ= 0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0007 ZZZ= -0.0020 XYY= 0.0000 XXY= -0.0004 XXZ= 0.0033 XZZ= 0.0000 YZZ= 0.0021 YYZ= 0.0005 XYZ= 1.0101 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -363.5934 YYYY= -337.6394 ZZZZ= -109.5932 XXXY= 0.0051 XXXZ= 0.0136 YYYX= -0.0024 YYYZ= -0.0001 ZZZX= -0.0071 ZZZY= 0.0000 XXYY= -114.7444 XXZZ= -77.3142 YYZZ= -77.7596 XXYZ= 0.0000 YYXZ= 0.0060 ZZXY= -0.0013 N-N= 2.551030856448D+02 E-N=-1.054958097709D+03 KE= 2.334884212968D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.173575 15.882710 2 O -10.173554 15.884228 3 O -10.173298 15.884763 4 O -10.173227 15.886989 5 O -10.173076 15.887484 6 O -10.173047 15.892819 7 O -0.817902 1.280828 8 O -0.728723 1.401419 9 O -0.727505 1.387630 10 O -0.608020 1.307049 11 O -0.599886 1.362735 12 O -0.518511 1.294923 13 O -0.474326 0.854440 14 O -0.469752 0.901029 15 O -0.425785 0.968397 16 O -0.394593 1.031013 17 O -0.369269 1.165303 18 O -0.361626 1.192582 19 O -0.357741 1.267917 20 O -0.350386 1.078451 21 O -0.342773 1.116130 22 O -0.293033 1.290115 23 O -0.292036 1.339825 24 O -0.291968 1.185432 25 V 0.080001 0.877346 26 V 0.109612 0.801935 27 V 0.133257 0.927085 28 V 0.147877 0.998010 29 V 0.152129 0.962037 30 V 0.157280 0.959057 31 V 0.158906 0.983399 32 V 0.176419 1.279719 33 V 0.184760 1.397317 34 V 0.186228 1.048769 35 V 0.211564 1.285717 36 V 0.216434 1.385366 37 V 0.221302 1.242709 38 V 0.247439 1.134388 39 V 0.251096 1.366282 40 V 0.284180 1.407418 41 V 0.306880 1.585885 42 V 0.331995 1.633203 43 V 0.509422 1.654390 44 V 0.518007 1.719057 45 V 0.551848 1.709954 46 V 0.562838 1.778472 47 V 0.569572 1.722599 48 V 0.582498 1.718619 49 V 0.582649 1.755305 50 V 0.640163 2.448957 51 V 0.651371 2.865231 52 V 0.657427 2.614839 53 V 0.697058 2.079728 54 V 0.704949 2.595546 55 V 0.716140 2.601069 56 V 0.764510 2.045405 57 V 0.768188 2.560859 58 V 0.811452 1.833776 59 V 0.828326 2.424158 60 V 0.838536 2.568402 61 V 0.841604 2.401467 62 V 0.871793 2.497503 63 V 0.876359 2.516369 64 V 0.894516 2.308773 65 V 0.916600 2.448616 66 V 0.921975 2.479704 67 V 0.931965 2.457761 68 V 0.938769 2.522118 69 V 0.944841 2.588802 70 V 0.956263 2.632779 71 V 0.988505 1.934928 72 V 1.109767 2.109429 73 V 1.150520 2.143524 74 V 1.252572 2.301012 75 V 1.265368 2.301989 76 V 1.326074 2.301443 77 V 1.438757 2.343243 78 V 1.449967 2.559287 79 V 1.522183 2.567957 80 V 1.591840 2.588106 81 V 1.597323 2.592878 82 V 1.621585 2.630078 83 V 1.644363 2.614737 84 V 1.728150 3.022025 85 V 1.753637 2.728142 86 V 1.756037 2.757685 87 V 1.804223 2.870857 88 V 1.823188 3.136153 89 V 1.852046 2.950746 90 V 1.897584 3.272585 91 V 1.926493 3.177643 92 V 1.926922 3.052086 93 V 1.939956 3.329541 94 V 1.972313 3.330447 95 V 2.048283 3.249134 96 V 2.067308 3.197458 97 V 2.104628 3.253946 98 V 2.108066 3.199916 99 V 2.190478 3.207255 100 V 2.195395 3.234363 101 V 2.204629 3.148015 102 V 2.232259 3.209205 103 V 2.252705 3.373470 104 V 2.290322 3.512372 105 V 2.291641 3.529021 106 V 2.296904 3.192061 107 V 2.321829 3.306481 108 V 2.345636 3.639881 109 V 2.348973 3.458474 110 V 2.370015 3.241983 111 V 2.416572 3.347933 112 V 2.437259 3.392941 113 V 2.498419 3.533097 114 V 2.508734 3.497430 115 V 2.527315 3.465683 116 V 2.572696 3.617514 117 V 2.589788 3.842386 118 V 2.605951 3.599980 119 V 2.634797 3.583205 120 V 2.644453 3.639119 121 V 2.737782 3.816073 122 V 2.747930 3.797048 123 V 2.772797 3.892831 124 V 2.796064 3.939593 125 V 2.806448 3.756353 126 V 2.836685 3.892672 127 V 2.866225 4.003955 128 V 2.879646 4.011461 129 V 2.907207 3.951694 130 V 2.928339 4.255706 131 V 2.978740 4.006373 132 V 3.004246 4.091868 133 V 3.202679 4.910715 134 V 3.286686 5.029611 135 V 3.288998 4.941876 136 V 3.290304 4.989796 137 V 3.357984 4.966953 138 V 3.363488 5.016530 139 V 3.409561 4.955015 140 V 3.472888 5.142366 141 V 3.510829 5.091364 142 V 3.527448 5.155893 143 V 3.540143 5.156054 144 V 3.588734 5.167083 145 V 4.278396 9.839974 146 V 4.455544 10.078748 147 V 4.486670 10.247642 148 V 4.593377 10.195457 149 V 4.703640 10.507476 150 V 4.846301 10.738392 Total kinetic energy from orbitals= 2.334884212968D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Cyclohexane boat opto Storage needed: 68640 in NPA, 90789 in NBO ( 268433656 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99935 -10.03736 2 C 1 S Val( 2S) 1.03704 -0.22363 3 C 1 S Ryd( 3S) 0.00062 1.50477 4 C 1 S Ryd( 4S) 0.00002 4.36397 5 C 1 px Val( 2p) 1.08169 -0.05731 6 C 1 px Ryd( 3p) 0.00219 0.70573 7 C 1 py Val( 2p) 1.15128 -0.06205 8 C 1 py Ryd( 3p) 0.00268 0.76919 9 C 1 pz Val( 2p) 1.19108 -0.06388 10 C 1 pz Ryd( 3p) 0.00187 0.73460 11 C 1 dxy Ryd( 3d) 0.00085 2.38097 12 C 1 dxz Ryd( 3d) 0.00051 2.22880 13 C 1 dyz Ryd( 3d) 0.00023 2.10042 14 C 1 dx2y2 Ryd( 3d) 0.00055 2.19811 15 C 1 dz2 Ryd( 3d) 0.00105 2.51078 16 C 2 S Cor( 1S) 1.99936 -10.03904 17 C 2 S Val( 2S) 1.03968 -0.22447 18 C 2 S Ryd( 3S) 0.00058 1.45918 19 C 2 S Ryd( 4S) 0.00002 4.35499 20 C 2 px Val( 2p) 1.14410 -0.05954 21 C 2 px Ryd( 3p) 0.00196 0.64884 22 C 2 py Val( 2p) 1.04505 -0.05471 23 C 2 py Ryd( 3p) 0.00154 0.66273 24 C 2 pz Val( 2p) 1.22795 -0.06497 25 C 2 pz Ryd( 3p) 0.00348 0.85044 26 C 2 dxy Ryd( 3d) 0.00068 2.32771 27 C 2 dxz Ryd( 3d) 0.00106 2.56006 28 C 2 dyz Ryd( 3d) 0.00042 2.15295 29 C 2 dx2y2 Ryd( 3d) 0.00050 2.12404 30 C 2 dz2 Ryd( 3d) 0.00048 2.23502 31 C 3 S Cor( 1S) 1.99935 -10.03735 32 C 3 S Val( 2S) 1.03703 -0.22362 33 C 3 S Ryd( 3S) 0.00062 1.50463 34 C 3 S Ryd( 4S) 0.00002 4.36384 35 C 3 px Val( 2p) 1.08182 -0.05732 36 C 3 px Ryd( 3p) 0.00219 0.70596 37 C 3 py Val( 2p) 1.15125 -0.06204 38 C 3 py Ryd( 3p) 0.00269 0.76916 39 C 3 pz Val( 2p) 1.19097 -0.06388 40 C 3 pz Ryd( 3p) 0.00187 0.73444 41 C 3 dxy Ryd( 3d) 0.00085 2.38136 42 C 3 dxz Ryd( 3d) 0.00051 2.22932 43 C 3 dyz Ryd( 3d) 0.00023 2.10029 44 C 3 dx2y2 Ryd( 3d) 0.00055 2.19775 45 C 3 dz2 Ryd( 3d) 0.00105 2.51042 46 C 4 S Cor( 1S) 1.99935 -10.03735 47 C 4 S Val( 2S) 1.03702 -0.22362 48 C 4 S Ryd( 3S) 0.00062 1.50478 49 C 4 S Ryd( 4S) 0.00002 4.36396 50 C 4 px Val( 2p) 1.08175 -0.05732 51 C 4 px Ryd( 3p) 0.00219 0.70589 52 C 4 py Val( 2p) 1.15139 -0.06206 53 C 4 py Ryd( 3p) 0.00269 0.76957 54 C 4 pz Val( 2p) 1.19090 -0.06387 55 C 4 pz Ryd( 3p) 0.00186 0.73422 56 C 4 dxy Ryd( 3d) 0.00085 2.38131 57 C 4 dxz Ryd( 3d) 0.00051 2.22929 58 C 4 dyz Ryd( 3d) 0.00022 2.10025 59 C 4 dx2y2 Ryd( 3d) 0.00055 2.19790 60 C 4 dz2 Ryd( 3d) 0.00105 2.51049 61 C 5 S Cor( 1S) 1.99936 -10.03904 62 C 5 S Val( 2S) 1.03968 -0.22447 63 C 5 S Ryd( 3S) 0.00058 1.45918 64 C 5 S Ryd( 4S) 0.00002 4.35499 65 C 5 px Val( 2p) 1.14410 -0.05954 66 C 5 px Ryd( 3p) 0.00196 0.64884 67 C 5 py Val( 2p) 1.04505 -0.05471 68 C 5 py Ryd( 3p) 0.00154 0.66273 69 C 5 pz Val( 2p) 1.22795 -0.06497 70 C 5 pz Ryd( 3p) 0.00348 0.85044 71 C 5 dxy Ryd( 3d) 0.00068 2.32771 72 C 5 dxz Ryd( 3d) 0.00106 2.56005 73 C 5 dyz Ryd( 3d) 0.00042 2.15296 74 C 5 dx2y2 Ryd( 3d) 0.00050 2.12404 75 C 5 dz2 Ryd( 3d) 0.00048 2.23503 76 C 6 S Cor( 1S) 1.99935 -10.03737 77 C 6 S Val( 2S) 1.03705 -0.22364 78 C 6 S Ryd( 3S) 0.00062 1.50462 79 C 6 S Ryd( 4S) 0.00002 4.36385 80 C 6 px Val( 2p) 1.08176 -0.05731 81 C 6 px Ryd( 3p) 0.00219 0.70580 82 C 6 py Val( 2p) 1.15115 -0.06203 83 C 6 py Ryd( 3p) 0.00268 0.76877 84 C 6 pz Val( 2p) 1.19115 -0.06388 85 C 6 pz Ryd( 3p) 0.00187 0.73482 86 C 6 dxy Ryd( 3d) 0.00085 2.38102 87 C 6 dxz Ryd( 3d) 0.00051 2.22882 88 C 6 dyz Ryd( 3d) 0.00023 2.10047 89 C 6 dx2y2 Ryd( 3d) 0.00055 2.19797 90 C 6 dz2 Ryd( 3d) 0.00105 2.51070 91 H 7 S Val( 1S) 0.75676 0.10624 92 H 7 S Ryd( 2S) 0.00111 0.65691 93 H 7 px Ryd( 2p) 0.00016 2.54288 94 H 7 py Ryd( 2p) 0.00029 2.83936 95 H 7 pz Ryd( 2p) 0.00010 2.43260 96 H 8 S Val( 1S) 0.76360 0.10182 97 H 8 S Ryd( 2S) 0.00130 0.66200 98 H 8 px Ryd( 2p) 0.00019 2.63347 99 H 8 py Ryd( 2p) 0.00012 2.39533 100 H 8 pz Ryd( 2p) 0.00025 2.77401 101 H 9 S Val( 1S) 0.76360 0.10184 102 H 9 S Ryd( 2S) 0.00130 0.66193 103 H 9 px Ryd( 2p) 0.00019 2.63348 104 H 9 py Ryd( 2p) 0.00012 2.39540 105 H 9 pz Ryd( 2p) 0.00025 2.77408 106 H 10 S Val( 1S) 0.76962 0.09646 107 H 10 S Ryd( 2S) 0.00151 0.68726 108 H 10 px Ryd( 2p) 0.00011 2.40239 109 H 10 py Ryd( 2p) 0.00010 2.41407 110 H 10 pz Ryd( 2p) 0.00036 2.99892 111 H 11 S Val( 1S) 0.76963 0.09646 112 H 11 S Ryd( 2S) 0.00151 0.68736 113 H 11 px Ryd( 2p) 0.00011 2.40234 114 H 11 py Ryd( 2p) 0.00010 2.41415 115 H 11 pz Ryd( 2p) 0.00036 2.99893 116 H 12 S Val( 1S) 0.76966 0.09642 117 H 12 S Ryd( 2S) 0.00151 0.68751 118 H 12 px Ryd( 2p) 0.00011 2.40247 119 H 12 py Ryd( 2p) 0.00010 2.41410 120 H 12 pz Ryd( 2p) 0.00036 2.99864 121 H 13 S Val( 1S) 0.75675 0.10624 122 H 13 S Ryd( 2S) 0.00111 0.65693 123 H 13 px Ryd( 2p) 0.00016 2.54261 124 H 13 py Ryd( 2p) 0.00029 2.83977 125 H 13 pz Ryd( 2p) 0.00010 2.43238 126 H 14 S Val( 1S) 0.76361 0.10180 127 H 14 S Ryd( 2S) 0.00130 0.66203 128 H 14 px Ryd( 2p) 0.00019 2.63253 129 H 14 py Ryd( 2p) 0.00012 2.39547 130 H 14 pz Ryd( 2p) 0.00025 2.77493 131 H 15 S Val( 1S) 0.76358 0.10186 132 H 15 S Ryd( 2S) 0.00129 0.66191 133 H 15 px Ryd( 2p) 0.00019 2.63442 134 H 15 py Ryd( 2p) 0.00012 2.39525 135 H 15 pz Ryd( 2p) 0.00025 2.77317 136 H 16 S Val( 1S) 0.75675 0.10623 137 H 16 S Ryd( 2S) 0.00111 0.65694 138 H 16 px Ryd( 2p) 0.00016 2.54284 139 H 16 py Ryd( 2p) 0.00029 2.83909 140 H 16 pz Ryd( 2p) 0.00010 2.43289 141 H 17 S Val( 1S) 0.75675 0.10623 142 H 17 S Ryd( 2S) 0.00111 0.65696 143 H 17 px Ryd( 2p) 0.00016 2.54257 144 H 17 py Ryd( 2p) 0.00029 2.83950 145 H 17 pz Ryd( 2p) 0.00010 2.43266 146 H 18 S Val( 1S) 0.76965 0.09642 147 H 18 S Ryd( 2S) 0.00151 0.68741 148 H 18 px Ryd( 2p) 0.00011 2.40252 149 H 18 py Ryd( 2p) 0.00010 2.41402 150 H 18 pz Ryd( 2p) 0.00036 2.99863 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.47100 1.99935 4.46110 0.01056 6.47100 C 2 -0.46686 1.99936 4.45678 0.01072 6.46686 C 3 -0.47098 1.99935 4.46107 0.01056 6.47098 C 4 -0.47097 1.99935 4.46107 0.01056 6.47097 C 5 -0.46686 1.99936 4.45678 0.01072 6.46686 C 6 -0.47102 1.99935 4.46111 0.01056 6.47102 H 7 0.24158 0.00000 0.75676 0.00166 0.75842 H 8 0.23455 0.00000 0.76360 0.00185 0.76545 H 9 0.23455 0.00000 0.76360 0.00185 0.76545 H 10 0.22831 0.00000 0.76962 0.00207 0.77169 H 11 0.22830 0.00000 0.76963 0.00207 0.77170 H 12 0.22827 0.00000 0.76966 0.00207 0.77173 H 13 0.24158 0.00000 0.75675 0.00166 0.75842 H 14 0.23453 0.00000 0.76361 0.00185 0.76547 H 15 0.23456 0.00000 0.76358 0.00185 0.76544 H 16 0.24158 0.00000 0.75675 0.00166 0.75842 H 17 0.24159 0.00000 0.75675 0.00166 0.75841 H 18 0.22828 0.00000 0.76965 0.00207 0.77172 ======================================================================= * Total * 0.00000 11.99610 35.91787 0.08603 48.00000 Natural Population -------------------------------------------------------- Core 11.99610 ( 99.9675% of 12) Valence 35.91787 ( 99.7719% of 36) Natural Minimal Basis 47.91397 ( 99.8208% of 48) Natural Rydberg Basis 0.08603 ( 0.1792% of 48) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.04)2p( 3.42)3p( 0.01) C 2 [core]2S( 1.04)2p( 3.42)3p( 0.01) C 3 [core]2S( 1.04)2p( 3.42)3p( 0.01) C 4 [core]2S( 1.04)2p( 3.42)3p( 0.01) C 5 [core]2S( 1.04)2p( 3.42)3p( 0.01) C 6 [core]2S( 1.04)2p( 3.42)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.76) H 9 1S( 0.76) H 10 1S( 0.77) H 11 1S( 0.77) H 12 1S( 0.77) H 13 1S( 0.76) H 14 1S( 0.76) H 15 1S( 0.76) H 16 1S( 0.76) H 17 1S( 0.76) H 18 1S( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 47.72063 0.27937 6 18 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99610 ( 99.967% of 12) Valence Lewis 35.72454 ( 99.235% of 36) ================== ============================ Total Lewis 47.72063 ( 99.418% of 48) ----------------------------------------------------- Valence non-Lewis 0.22244 ( 0.463% of 48) Rydberg non-Lewis 0.05693 ( 0.119% of 48) ================== ============================ Total non-Lewis 0.27937 ( 0.582% of 48) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98639) BD ( 1) C 1 - C 2 ( 50.06%) 0.7075* C 1 s( 26.66%)p 2.75( 73.30%)d 0.00( 0.04%) 0.0001 0.5162 -0.0069 0.0012 -0.4768 -0.0238 -0.6788 0.0062 -0.2106 0.0047 0.0152 0.0048 0.0072 -0.0066 -0.0085 ( 49.94%) 0.7067* C 2 s( 26.85%)p 2.72( 73.11%)d 0.00( 0.04%) 0.0002 0.5181 -0.0065 0.0012 0.4808 -0.0146 0.6755 0.0154 0.2075 0.0071 0.0157 0.0049 0.0067 -0.0052 -0.0084 2. (1.98703) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 26.78%)p 2.73( 73.18%)d 0.00( 0.04%) 0.0002 0.5174 -0.0059 0.0015 0.7382 0.0053 0.0088 0.0255 -0.4315 -0.0028 -0.0004 -0.0152 0.0001 0.0133 -0.0027 ( 50.00%) 0.7071* C 6 s( 26.78%)p 2.73( 73.18%)d 0.00( 0.04%) 0.0002 0.5174 -0.0059 0.0015 -0.7381 -0.0053 0.0087 0.0255 0.4315 0.0028 0.0004 -0.0152 -0.0001 0.0133 -0.0027 3. (1.98318) BD ( 1) C 1 - H 11 ( 61.61%) 0.7849* C 1 s( 22.77%)p 3.39( 77.18%)d 0.00( 0.06%) -0.0001 0.4770 0.0089 -0.0012 0.1692 -0.0119 -0.0231 0.0185 0.8615 -0.0011 -0.0007 0.0082 -0.0010 0.0010 0.0220 ( 38.39%) 0.6196* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0025 -0.0036 -0.0006 -0.0210 4. (1.98348) BD ( 1) C 1 - H 17 ( 62.14%) 0.7883* C 1 s( 23.75%)p 3.21( 76.20%)d 0.00( 0.05%) -0.0001 0.4873 0.0013 -0.0010 -0.4449 0.0071 0.7331 -0.0059 -0.1624 0.0147 -0.0171 0.0032 -0.0055 -0.0092 -0.0101 ( 37.86%) 0.6153* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0013 0.0108 -0.0183 0.0034 5. (1.98639) BD ( 1) C 2 - C 3 ( 49.94%) 0.7067* C 2 s( 26.85%)p 2.72( 73.11%)d 0.00( 0.04%) 0.0002 0.5181 -0.0065 0.0012 0.4807 -0.0146 -0.6756 -0.0154 -0.2074 -0.0071 -0.0157 -0.0049 0.0067 -0.0052 -0.0084 ( 50.06%) 0.7075* C 3 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.04%) 0.0001 0.5162 -0.0069 0.0012 -0.4768 -0.0238 0.6789 -0.0062 0.2103 -0.0048 -0.0152 -0.0048 0.0072 -0.0067 -0.0085 6. (1.98455) BD ( 1) C 2 - H 8 ( 61.83%) 0.7863* C 2 s( 23.13%)p 3.32( 76.81%)d 0.00( 0.05%) 0.0001 -0.4809 -0.0052 0.0010 0.5182 0.0079 0.2074 -0.0044 -0.6755 0.0139 -0.0053 0.0183 0.0072 -0.0064 -0.0091 ( 38.17%) 0.6178* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 -0.0132 -0.0050 0.0161 7. (1.98457) BD ( 1) C 2 - H 9 ( 61.83%) 0.7863* C 2 s( 23.14%)p 3.32( 76.81%)d 0.00( 0.05%) 0.0001 -0.4810 -0.0051 0.0010 0.5180 0.0079 -0.2075 0.0044 0.6756 -0.0139 0.0053 -0.0183 0.0072 -0.0064 -0.0091 ( 38.17%) 0.6178* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 -0.0132 0.0050 -0.0161 8. (1.98701) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 26.78%)p 2.73( 73.18%)d 0.00( 0.04%) 0.0002 0.5174 -0.0058 0.0015 0.7378 0.0053 -0.0090 -0.0256 0.4322 0.0028 0.0004 0.0152 0.0001 0.0133 -0.0027 ( 50.00%) 0.7071* C 4 s( 26.78%)p 2.73( 73.18%)d 0.00( 0.04%) 0.0002 0.5174 -0.0058 0.0015 -0.7378 -0.0053 -0.0091 -0.0256 -0.4321 -0.0028 -0.0004 0.0152 -0.0001 0.0133 -0.0027 9. (1.98350) BD ( 1) C 3 - H 7 ( 62.14%) 0.7883* C 3 s( 23.75%)p 3.21( 76.20%)d 0.00( 0.05%) 0.0001 -0.4874 -0.0013 0.0010 0.4452 -0.0071 0.7330 -0.0058 -0.1618 0.0147 -0.0171 0.0032 0.0055 0.0091 0.0101 ( 37.86%) 0.6153* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0013 -0.0108 -0.0183 0.0034 10. (1.98318) BD ( 1) C 3 - H 18 ( 61.61%) 0.7849* C 3 s( 22.76%)p 3.39( 77.18%)d 0.00( 0.06%) 0.0001 -0.4770 -0.0089 0.0012 -0.1700 0.0120 -0.0232 0.0185 0.8613 -0.0011 -0.0007 0.0082 0.0010 -0.0010 -0.0220 ( 38.39%) 0.6196* H 18 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0025 0.0036 -0.0006 -0.0210 11. (1.98639) BD ( 1) C 4 - C 5 ( 50.06%) 0.7075* C 4 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.04%) 0.0001 0.5162 -0.0069 0.0012 0.4771 0.0238 0.6784 -0.0062 -0.2109 0.0048 0.0152 -0.0048 -0.0073 -0.0066 -0.0085 ( 49.94%) 0.7067* C 5 s( 26.85%)p 2.72( 73.11%)d 0.00( 0.04%) 0.0002 0.5181 -0.0065 0.0012 -0.4811 0.0146 -0.6752 -0.0154 0.2082 0.0071 0.0157 -0.0049 -0.0068 -0.0052 -0.0084 12. (1.98317) BD ( 1) C 4 - H 12 ( 61.61%) 0.7849* C 4 s( 22.76%)p 3.39( 77.18%)d 0.00( 0.06%) -0.0001 0.4770 0.0089 -0.0012 -0.1700 0.0120 0.0241 -0.0185 0.8613 -0.0010 -0.0007 -0.0082 0.0011 0.0010 0.0220 ( 38.39%) 0.6196* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0025 0.0036 0.0006 -0.0210 13. (1.98349) BD ( 1) C 4 - H 13 ( 62.14%) 0.7883* C 4 s( 23.75%)p 3.21( 76.20%)d 0.00( 0.05%) 0.0001 -0.4874 -0.0013 0.0010 -0.4448 0.0071 0.7334 -0.0059 0.1612 -0.0147 0.0171 0.0032 -0.0055 0.0092 0.0101 ( 37.86%) 0.6153* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0013 0.0108 -0.0183 -0.0034 14. (1.98639) BD ( 1) C 5 - C 6 ( 49.94%) 0.7067* C 5 s( 26.85%)p 2.72( 73.11%)d 0.00( 0.04%) 0.0002 0.5181 -0.0065 0.0012 -0.4805 0.0145 0.6760 0.0154 -0.2068 -0.0071 -0.0157 0.0049 -0.0067 -0.0052 -0.0084 ( 50.06%) 0.7075* C 6 s( 26.66%)p 2.75( 73.30%)d 0.00( 0.04%) 0.0001 0.5162 -0.0069 0.0012 0.4765 0.0238 -0.6792 0.0062 0.2100 -0.0048 -0.0152 0.0048 -0.0072 -0.0067 -0.0086 15. (1.98455) BD ( 1) C 5 - H 14 ( 61.83%) 0.7863* C 5 s( 23.13%)p 3.32( 76.82%)d 0.00( 0.05%) -0.0001 0.4809 0.0052 -0.0010 0.5169 0.0079 -0.2079 0.0044 -0.6764 0.0139 -0.0053 -0.0183 0.0072 0.0064 0.0091 ( 38.17%) 0.6178* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 -0.0132 0.0051 0.0161 16. (1.98457) BD ( 1) C 5 - H 15 ( 61.83%) 0.7863* C 5 s( 23.14%)p 3.32( 76.81%)d 0.00( 0.05%) -0.0001 0.4810 0.0051 -0.0010 0.5193 0.0078 0.2070 -0.0044 0.6748 -0.0139 0.0053 0.0184 0.0072 0.0064 0.0090 ( 38.17%) 0.6178* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 -0.0133 -0.0050 -0.0161 17. (1.98319) BD ( 1) C 6 - H 10 ( 61.61%) 0.7849* C 6 s( 22.77%)p 3.39( 77.18%)d 0.00( 0.06%) 0.0001 -0.4770 -0.0089 0.0012 0.1692 -0.0119 0.0222 -0.0185 0.8615 -0.0011 -0.0007 -0.0082 -0.0010 -0.0010 -0.0220 ( 38.39%) 0.6196* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0025 -0.0036 0.0006 -0.0210 18. (1.98349) BD ( 1) C 6 - H 16 ( 62.13%) 0.7883* C 6 s( 23.75%)p 3.21( 76.20%)d 0.00( 0.05%) -0.0001 0.4873 0.0013 -0.0010 0.4452 -0.0071 0.7327 -0.0058 0.1631 -0.0147 0.0171 0.0033 0.0056 -0.0091 -0.0101 ( 37.87%) 0.6153* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0013 -0.0108 -0.0183 -0.0034 19. (1.99935) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99936) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99935) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99935) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99936) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99935) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (0.00311) RY*( 1) C 1 s( 1.89%)p47.63( 90.08%)d 4.25( 8.03%) 0.0000 -0.0143 0.1368 -0.0016 -0.0165 -0.5106 0.0238 0.5782 -0.0159 -0.5519 0.1436 0.0428 0.0265 0.0778 0.2261 26. (0.00136) RY*( 2) C 1 s( 2.07%)p34.55( 71.53%)d12.75( 26.40%) 0.0000 0.0180 0.1400 0.0276 0.0030 0.2301 -0.0098 -0.4681 -0.0066 -0.6657 -0.3124 0.0665 0.2135 -0.2326 0.2497 27. (0.00087) RY*( 3) C 1 s( 0.35%)p99.99( 92.22%)d20.96( 7.42%) 0.0000 0.0017 0.0592 0.0063 0.0170 -0.7751 0.0072 -0.5385 -0.0055 0.1765 -0.1169 -0.1899 -0.0784 0.0227 0.1337 28. (0.00042) RY*( 4) C 1 s( 85.36%)p 0.08( 6.53%)d 0.09( 8.11%) 0.0000 -0.0031 0.9224 0.0523 0.0025 0.0265 -0.0104 0.1308 -0.0069 0.2176 -0.2076 -0.0099 0.0887 -0.0955 -0.1445 29. (0.00027) RY*( 5) C 1 s( 0.55%)p 2.67( 1.47%)d99.99( 97.98%) 0.0000 0.0013 0.0725 0.0156 -0.0017 0.1102 0.0009 0.0326 0.0015 -0.0381 0.3517 -0.5742 -0.3703 -0.6018 0.1646 30. (0.00010) RY*( 6) C 1 s( 0.24%)p28.64( 6.81%)d99.99( 92.95%) 31. (0.00005) RY*( 7) C 1 s( 20.24%)p 0.86( 17.33%)d 3.08( 62.43%) 32. (0.00001) RY*( 8) C 1 s( 1.29%)p 0.30( 0.39%)d76.36( 98.32%) 33. (0.00001) RY*( 9) C 1 s( 4.38%)p 2.15( 9.42%)d19.69( 86.20%) 34. (0.00000) RY*(10) C 1 s( 83.68%)p 0.05( 4.37%)d 0.14( 11.95%) 35. (0.00347) RY*( 1) C 2 s( 0.00%)p 1.00( 93.26%)d 0.07( 6.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0112 -0.2732 0.0248 0.9258 -0.0725 0.2494 0.0000 -0.0001 0.0001 36. (0.00178) RY*( 2) C 2 s( 1.21%)p65.78( 79.91%)d15.53( 18.87%) 0.0000 -0.0198 0.1079 -0.0105 -0.0109 -0.8939 0.0000 -0.0003 0.0000 -0.0003 0.0002 -0.0001 0.2143 -0.3769 0.0279 37. (0.00088) RY*( 3) C 2 s( 0.00%)p 1.00( 95.52%)d 0.05( 4.48%) 0.0000 0.0000 0.0006 0.0000 0.0000 0.0003 0.0173 -0.9363 0.0060 -0.2798 0.1993 0.0712 0.0000 0.0003 0.0000 38. (0.00051) RY*( 4) C 2 s( 68.04%)p 0.00( 0.03%)d 0.47( 31.93%) 0.0000 0.0010 0.8237 0.0428 0.0165 -0.0032 0.0000 0.0006 0.0000 0.0003 -0.0001 -0.0001 0.2344 0.3992 0.3241 39. (0.00025) RY*( 5) C 2 s( 27.74%)p 0.00( 0.11%)d 2.60( 72.15%) 0.0000 0.0019 0.5211 0.0762 0.0012 0.0339 0.0000 0.0003 0.0000 0.0001 0.0003 0.0000 -0.5818 -0.3040 -0.5390 40. (0.00008) RY*( 6) C 2 s( 0.00%)p 1.00( 4.49%)d21.27( 95.51%) 41. (0.00003) RY*( 7) C 2 s( 25.75%)p 0.57( 14.58%)d 2.32( 59.67%) 42. (0.00000) RY*( 8) C 2 s( 77.11%)p 0.07( 5.30%)d 0.23( 17.59%) 43. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 6.86%)d13.58( 93.14%) 44. (0.00001) RY*(10) C 2 s( 0.18%)p 0.49( 0.09%)d99.99( 99.73%) 45. (0.00311) RY*( 1) C 3 s( 1.90%)p47.43( 90.07%)d 4.23( 8.03%) 0.0000 -0.0143 0.1370 -0.0016 -0.0166 -0.5117 -0.0238 -0.5779 0.0159 0.5512 -0.1438 -0.0428 0.0263 0.0777 0.2260 46. (0.00136) RY*( 2) C 3 s( 2.07%)p34.63( 71.53%)d12.78( 26.40%) 0.0000 0.0180 0.1399 0.0277 0.0030 0.2287 0.0098 0.4684 0.0066 0.6659 0.3122 -0.0671 0.2138 -0.2322 0.2499 47. (0.00087) RY*( 3) C 3 s( 0.35%)p99.99( 92.24%)d21.22( 7.41%) 0.0000 0.0017 0.0588 0.0063 0.0170 -0.7747 -0.0072 0.5387 0.0055 -0.1779 0.1164 0.1899 -0.0786 0.0227 0.1335 48. (0.00042) RY*( 4) C 3 s( 85.38%)p 0.08( 6.52%)d 0.09( 8.11%) 0.0000 -0.0031 0.9225 0.0523 0.0024 0.0267 0.0104 -0.1304 0.0069 -0.2174 0.2072 0.0108 0.0885 -0.0964 -0.1445 49. (0.00027) RY*( 5) C 3 s( 0.53%)p 2.75( 1.47%)d99.99( 98.00%) 0.0000 0.0014 0.0713 0.0155 -0.0017 0.1101 -0.0009 -0.0320 -0.0015 0.0389 -0.3522 0.5730 -0.3704 -0.6028 0.1642 50. (0.00010) RY*( 6) C 3 s( 0.24%)p28.48( 6.81%)d99.99( 92.95%) 51. (0.00005) RY*( 7) C 3 s( 20.19%)p 0.86( 17.33%)d 3.09( 62.47%) 52. (0.00001) RY*( 8) C 3 s( 1.28%)p 0.31( 0.39%)d76.93( 98.33%) 53. (0.00001) RY*( 9) C 3 s( 4.41%)p 2.13( 9.42%)d19.52( 86.17%) 54. (0.00000) RY*(10) C 3 s( 83.71%)p 0.05( 4.36%)d 0.14( 11.93%) 55. (0.00311) RY*( 1) C 4 s( 1.90%)p47.45( 90.06%)d 4.24( 8.04%) 0.0000 -0.0143 0.1370 -0.0016 0.0166 0.5113 -0.0239 -0.5787 -0.0159 -0.5505 0.1438 -0.0429 -0.0259 0.0779 0.2262 56. (0.00136) RY*( 2) C 4 s( 2.09%)p34.28( 71.48%)d12.68( 26.43%) 0.0000 0.0180 0.1406 0.0277 -0.0030 -0.2281 0.0098 0.4680 -0.0066 -0.6660 -0.3123 -0.0668 -0.2134 -0.2325 0.2505 57. (0.00087) RY*( 3) C 4 s( 0.34%)p99.99( 92.25%)d21.50( 7.41%) 0.0000 0.0017 0.0583 0.0063 -0.0170 0.7751 -0.0072 0.5383 -0.0054 0.1776 -0.1159 0.1902 0.0789 0.0227 0.1331 58. (0.00042) RY*( 4) C 4 s( 85.33%)p 0.08( 6.54%)d 0.10( 8.13%) 0.0000 -0.0031 0.9223 0.0523 -0.0025 -0.0261 0.0104 -0.1304 -0.0069 0.2180 -0.2073 0.0107 -0.0891 -0.0962 -0.1449 59. (0.00027) RY*( 5) C 4 s( 0.54%)p 2.71( 1.47%)d99.99( 97.99%) 0.0000 0.0014 0.0718 0.0155 0.0017 -0.1101 -0.0009 -0.0321 0.0015 -0.0389 0.3532 0.5729 0.3698 -0.6030 0.1629 60. (0.00010) RY*( 6) C 4 s( 0.24%)p28.66( 6.81%)d99.99( 92.95%) 61. (0.00005) RY*( 7) C 4 s( 20.19%)p 0.86( 17.35%)d 3.09( 62.46%) 62. (0.00001) RY*( 8) C 4 s( 1.27%)p 0.30( 0.39%)d77.23( 98.34%) 63. (0.00001) RY*( 9) C 4 s( 4.42%)p 2.13( 9.44%)d19.47( 86.14%) 64. (0.00000) RY*(10) C 4 s( 83.73%)p 0.05( 4.36%)d 0.14( 11.91%) 65. (0.00347) RY*( 1) C 5 s( 0.00%)p 1.00( 93.26%)d 0.07( 6.74%) 0.0000 -0.0001 0.0007 0.0000 0.0001 0.0025 0.0112 0.2732 0.0248 0.9258 -0.0725 -0.2494 0.0003 -0.0008 0.0005 66. (0.00178) RY*( 2) C 5 s( 1.21%)p65.79( 79.91%)d15.54( 18.87%) 0.0000 -0.0198 0.1079 -0.0105 0.0109 0.8939 0.0000 -0.0004 0.0000 -0.0024 0.0004 0.0006 -0.2143 -0.3768 0.0279 67. (0.00088) RY*( 3) C 5 s( 0.00%)p 1.00( 95.52%)d 0.05( 4.48%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0173 0.9363 0.0060 -0.2798 0.1993 -0.0712 0.0001 0.0009 0.0006 68. (0.00051) RY*( 4) C 5 s( 68.04%)p 0.00( 0.03%)d 0.47( 31.93%) 0.0000 0.0010 0.8237 0.0428 -0.0165 0.0032 0.0000 -0.0006 0.0000 -0.0003 -0.0009 -0.0002 -0.2344 0.3992 0.3241 69. (0.00025) RY*( 5) C 5 s( 27.74%)p 0.00( 0.11%)d 2.60( 72.15%) 0.0000 0.0019 0.5211 0.0762 -0.0012 -0.0339 0.0000 0.0002 0.0000 -0.0002 0.0018 0.0005 0.5818 -0.3040 -0.5390 70. (0.00008) RY*( 6) C 5 s( 0.00%)p 1.00( 4.49%)d21.27( 95.51%) 71. (0.00003) RY*( 7) C 5 s( 25.75%)p 0.57( 14.58%)d 2.32( 59.67%) 72. (0.00000) RY*( 8) C 5 s( 77.11%)p 0.07( 5.30%)d 0.23( 17.59%) 73. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 6.86%)d13.58( 93.14%) 74. (0.00001) RY*(10) C 5 s( 0.18%)p 0.49( 0.09%)d99.99( 99.73%) 75. (0.00311) RY*( 1) C 6 s( 1.89%)p47.61( 90.09%)d 4.24( 8.02%) 0.0000 -0.0143 0.1368 -0.0016 0.0165 0.5110 0.0238 0.5774 0.0160 0.5526 -0.1436 0.0426 -0.0269 0.0776 0.2259 76. (0.00136) RY*( 2) C 6 s( 2.05%)p34.91( 71.58%)d12.86( 26.37%) 0.0000 0.0180 0.1393 0.0276 -0.0030 -0.2307 -0.0098 -0.4684 0.0065 0.6656 0.3123 0.0668 -0.2139 -0.2323 0.2490 77. (0.00087) RY*( 3) C 6 s( 0.36%)p99.99( 92.21%)d20.69( 7.43%) 0.0000 0.0017 0.0596 0.0063 -0.0170 0.7746 0.0072 -0.5389 0.0055 -0.1769 0.1174 -0.1896 0.0781 0.0227 0.1341 78. (0.00042) RY*( 4) C 6 s( 85.41%)p 0.08( 6.51%)d 0.09( 8.08%) 0.0000 -0.0031 0.9227 0.0524 -0.0024 -0.0271 -0.0104 0.1309 0.0069 -0.2169 0.2075 -0.0100 -0.0882 -0.0957 -0.1441 79. (0.00027) RY*( 5) C 6 s( 0.54%)p 2.71( 1.47%)d99.99( 97.99%) 0.0000 0.0013 0.0719 0.0155 0.0017 -0.1103 0.0009 0.0324 -0.0015 0.0382 -0.3508 -0.5743 0.3709 -0.6016 0.1660 80. (0.00010) RY*( 6) C 6 s( 0.24%)p28.46( 6.82%)d99.99( 92.94%) 81. (0.00005) RY*( 7) C 6 s( 20.24%)p 0.86( 17.31%)d 3.08( 62.44%) 82. (0.00001) RY*( 8) C 6 s( 1.29%)p 0.30( 0.39%)d76.06( 98.31%) 83. (0.00001) RY*( 9) C 6 s( 4.37%)p 2.15( 9.40%)d19.74( 86.23%) 84. (0.00000) RY*(10) C 6 s( 83.66%)p 0.05( 4.37%)d 0.14( 11.97%) 85. (0.00112) RY*( 1) H 7 s( 99.37%)p 0.01( 0.63%) -0.0013 0.9969 -0.0041 0.0140 0.0778 86. (0.00010) RY*( 2) H 7 s( 0.03%)p99.99( 99.97%) 87. (0.00008) RY*( 3) H 7 s( 0.59%)p99.99( 99.41%) 88. (0.00001) RY*( 4) H 7 s( 0.05%)p99.99( 99.95%) 89. (0.00130) RY*( 1) H 8 s( 99.57%)p 0.00( 0.43%) -0.0016 0.9979 0.0519 -0.0254 0.0302 90. (0.00010) RY*( 2) H 8 s( 0.01%)p99.99( 99.99%) -0.0001 0.0107 0.0588 0.9400 0.3359 91. (0.00008) RY*( 3) H 8 s( 0.41%)p99.99( 99.59%) 92. (0.00001) RY*( 4) H 8 s( 0.05%)p99.99( 99.95%) 93. (0.00130) RY*( 1) H 9 s( 99.58%)p 0.00( 0.42%) -0.0016 0.9979 0.0519 0.0253 -0.0302 94. (0.00010) RY*( 2) H 9 s( 0.01%)p99.99( 99.99%) -0.0001 0.0106 0.0590 -0.9399 -0.3361 95. (0.00008) RY*( 3) H 9 s( 0.41%)p99.99( 99.59%) 96. (0.00001) RY*( 4) H 9 s( 0.05%)p99.99( 99.95%) 97. (0.00151) RY*( 1) H 10 s( 99.91%)p 0.00( 0.09%) -0.0023 0.9996 -0.0173 -0.0234 -0.0061 98. (0.00010) RY*( 2) H 10 s( 0.02%)p99.99( 99.98%) 99. (0.00010) RY*( 3) H 10 s( 0.05%)p99.99( 99.95%) 100. (0.00001) RY*( 4) H 10 s( 0.05%)p99.99( 99.95%) 101. (0.00151) RY*( 1) H 11 s( 99.91%)p 0.00( 0.09%) -0.0023 0.9996 0.0173 -0.0233 0.0061 102. (0.00010) RY*( 2) H 11 s( 0.02%)p99.99( 99.98%) 103. (0.00010) RY*( 3) H 11 s( 0.05%)p99.99( 99.95%) 104. (0.00001) RY*( 4) H 11 s( 0.05%)p99.99( 99.95%) 105. (0.00151) RY*( 1) H 12 s( 99.91%)p 0.00( 0.09%) -0.0023 0.9996 -0.0172 0.0234 0.0061 106. (0.00010) RY*( 2) H 12 s( 0.02%)p99.99( 99.98%) 107. (0.00010) RY*( 3) H 12 s( 0.05%)p99.99( 99.95%) 108. (0.00001) RY*( 4) H 12 s( 0.05%)p99.99( 99.95%) 109. (0.00112) RY*( 1) H 13 s( 99.37%)p 0.01( 0.63%) -0.0013 0.9969 0.0041 0.0139 -0.0778 110. (0.00010) RY*( 2) H 13 s( 0.03%)p99.99( 99.97%) 111. (0.00008) RY*( 3) H 13 s( 0.59%)p99.99( 99.41%) 112. (0.00001) RY*( 4) H 13 s( 0.05%)p99.99( 99.95%) 113. (0.00130) RY*( 1) H 14 s( 99.57%)p 0.00( 0.43%) -0.0016 0.9979 -0.0520 -0.0254 -0.0301 114. (0.00010) RY*( 2) H 14 s( 0.01%)p99.99( 99.99%) -0.0001 0.0108 -0.0578 0.9402 -0.3355 115. (0.00008) RY*( 3) H 14 s( 0.41%)p99.99( 99.59%) 116. (0.00001) RY*( 4) H 14 s( 0.05%)p99.99( 99.95%) 117. (0.00130) RY*( 1) H 15 s( 99.58%)p 0.00( 0.42%) -0.0016 0.9979 -0.0518 0.0253 0.0303 118. (0.00010) RY*( 2) H 15 s( 0.01%)p99.99( 99.99%) -0.0001 0.0105 -0.0600 -0.9397 0.3365 119. (0.00008) RY*( 3) H 15 s( 0.41%)p99.99( 99.59%) 120. (0.00001) RY*( 4) H 15 s( 0.05%)p99.99( 99.95%) 121. (0.00112) RY*( 1) H 16 s( 99.37%)p 0.01( 0.63%) -0.0013 0.9969 0.0038 -0.0140 0.0779 122. (0.00010) RY*( 2) H 16 s( 0.03%)p99.99( 99.97%) 123. (0.00008) RY*( 3) H 16 s( 0.59%)p99.99( 99.41%) 124. (0.00001) RY*( 4) H 16 s( 0.05%)p99.99( 99.95%) 125. (0.00112) RY*( 1) H 17 s( 99.37%)p 0.01( 0.63%) -0.0013 0.9969 -0.0038 -0.0139 -0.0779 126. (0.00010) RY*( 2) H 17 s( 0.03%)p99.99( 99.97%) 127. (0.00008) RY*( 3) H 17 s( 0.59%)p99.99( 99.41%) 128. (0.00001) RY*( 4) H 17 s( 0.05%)p99.99( 99.95%) 129. (0.00151) RY*( 1) H 18 s( 99.91%)p 0.00( 0.09%) -0.0023 0.9996 0.0173 0.0234 -0.0061 130. (0.00010) RY*( 2) H 18 s( 0.02%)p99.99( 99.98%) 131. (0.00010) RY*( 3) H 18 s( 0.05%)p99.99( 99.95%) 132. (0.00001) RY*( 4) H 18 s( 0.05%)p99.99( 99.95%) 133. (0.01426) BD*( 1) C 1 - C 2 ( 49.94%) 0.7067* C 1 s( 26.66%)p 2.75( 73.30%)d 0.00( 0.04%) -0.0001 -0.5162 0.0069 -0.0012 0.4768 0.0238 0.6788 -0.0062 0.2106 -0.0047 -0.0152 -0.0048 -0.0072 0.0066 0.0085 ( 50.06%) -0.7075* C 2 s( 26.85%)p 2.72( 73.11%)d 0.00( 0.04%) -0.0002 -0.5181 0.0065 -0.0012 -0.4808 0.0146 -0.6755 -0.0154 -0.2075 -0.0071 -0.0157 -0.0049 -0.0067 0.0052 0.0084 134. (0.01422) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 26.78%)p 2.73( 73.18%)d 0.00( 0.04%) -0.0002 -0.5174 0.0059 -0.0015 -0.7382 -0.0053 -0.0088 -0.0255 0.4315 0.0028 0.0004 0.0152 -0.0001 -0.0133 0.0027 ( 50.00%) -0.7071* C 6 s( 26.78%)p 2.73( 73.18%)d 0.00( 0.04%) -0.0002 -0.5174 0.0059 -0.0015 0.7381 0.0053 -0.0087 -0.0255 -0.4315 -0.0028 -0.0004 0.0152 0.0001 -0.0133 0.0027 135. (0.01394) BD*( 1) C 1 - H 11 ( 38.39%) 0.6196* C 1 s( 22.77%)p 3.39( 77.18%)d 0.00( 0.06%) 0.0001 -0.4770 -0.0089 0.0012 -0.1692 0.0119 0.0231 -0.0185 -0.8615 0.0011 0.0007 -0.0082 0.0010 -0.0010 -0.0220 ( 61.61%) -0.7849* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0025 0.0036 0.0006 0.0210 136. (0.00975) BD*( 1) C 1 - H 17 ( 37.86%) 0.6153* C 1 s( 23.75%)p 3.21( 76.20%)d 0.00( 0.05%) 0.0001 -0.4873 -0.0013 0.0010 0.4449 -0.0071 -0.7331 0.0059 0.1624 -0.0147 0.0171 -0.0032 0.0055 0.0092 0.0101 ( 62.14%) -0.7883* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0013 -0.0108 0.0183 -0.0034 137. (0.01424) BD*( 1) C 2 - C 3 ( 50.06%) 0.7075* C 2 s( 26.85%)p 2.72( 73.11%)d 0.00( 0.04%) 0.0002 0.5181 -0.0065 0.0012 0.4807 -0.0146 -0.6756 -0.0154 -0.2074 -0.0071 -0.0157 -0.0049 0.0067 -0.0052 -0.0084 ( 49.94%) -0.7067* C 3 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.04%) 0.0001 0.5162 -0.0069 0.0012 -0.4768 -0.0238 0.6789 -0.0062 0.2103 -0.0048 -0.0152 -0.0048 0.0072 -0.0067 -0.0085 138. (0.01054) BD*( 1) C 2 - H 8 ( 38.17%) 0.6178* C 2 s( 23.13%)p 3.32( 76.81%)d 0.00( 0.05%) -0.0001 0.4809 0.0052 -0.0010 -0.5182 -0.0079 -0.2074 0.0044 0.6755 -0.0139 0.0053 -0.0183 -0.0072 0.0064 0.0091 ( 61.83%) -0.7863* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 0.0132 0.0050 -0.0161 139. (0.01054) BD*( 1) C 2 - H 9 ( 38.17%) 0.6178* C 2 s( 23.14%)p 3.32( 76.81%)d 0.00( 0.05%) -0.0001 0.4810 0.0051 -0.0010 -0.5180 -0.0079 0.2075 -0.0044 -0.6756 0.0139 -0.0053 0.0183 -0.0072 0.0064 0.0091 ( 61.83%) -0.7863* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 0.0132 -0.0050 0.0161 140. (0.01423) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 26.78%)p 2.73( 73.18%)d 0.00( 0.04%) 0.0002 0.5174 -0.0058 0.0015 0.7378 0.0053 -0.0090 -0.0256 0.4322 0.0028 0.0004 0.0152 0.0001 0.0133 -0.0027 ( 50.00%) -0.7071* C 4 s( 26.78%)p 2.73( 73.18%)d 0.00( 0.04%) 0.0002 0.5174 -0.0058 0.0015 -0.7378 -0.0053 -0.0091 -0.0256 -0.4321 -0.0028 -0.0004 0.0152 -0.0001 0.0133 -0.0027 141. (0.00976) BD*( 1) C 3 - H 7 ( 37.86%) 0.6153* C 3 s( 23.75%)p 3.21( 76.20%)d 0.00( 0.05%) -0.0001 0.4874 0.0013 -0.0010 -0.4452 0.0071 -0.7330 0.0058 0.1618 -0.0147 0.0171 -0.0032 -0.0055 -0.0091 -0.0101 ( 62.14%) -0.7883* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0013 0.0108 0.0183 -0.0034 142. (0.01395) BD*( 1) C 3 - H 18 ( 38.39%) 0.6196* C 3 s( 22.76%)p 3.39( 77.18%)d 0.00( 0.06%) -0.0001 0.4770 0.0089 -0.0012 0.1700 -0.0120 0.0232 -0.0185 -0.8613 0.0011 0.0007 -0.0082 -0.0010 0.0010 0.0220 ( 61.61%) -0.7849* H 18 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0025 -0.0036 0.0006 0.0210 143. (0.01424) BD*( 1) C 4 - C 5 ( 49.94%) 0.7067* C 4 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.04%) -0.0001 -0.5162 0.0069 -0.0012 -0.4771 -0.0238 -0.6784 0.0062 0.2109 -0.0048 -0.0152 0.0048 0.0073 0.0066 0.0085 ( 50.06%) -0.7075* C 5 s( 26.85%)p 2.72( 73.11%)d 0.00( 0.04%) -0.0002 -0.5181 0.0065 -0.0012 0.4811 -0.0146 0.6752 0.0154 -0.2082 -0.0071 -0.0157 0.0049 0.0068 0.0052 0.0084 144. (0.01396) BD*( 1) C 4 - H 12 ( 38.39%) 0.6196* C 4 s( 22.76%)p 3.39( 77.18%)d 0.00( 0.06%) 0.0001 -0.4770 -0.0089 0.0012 0.1700 -0.0120 -0.0241 0.0185 -0.8613 0.0010 0.0007 0.0082 -0.0011 -0.0010 -0.0220 ( 61.61%) -0.7849* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0025 -0.0036 -0.0006 0.0210 145. (0.00976) BD*( 1) C 4 - H 13 ( 37.86%) 0.6153* C 4 s( 23.75%)p 3.21( 76.20%)d 0.00( 0.05%) -0.0001 0.4874 0.0013 -0.0010 0.4448 -0.0071 -0.7334 0.0059 -0.1612 0.0147 -0.0171 -0.0032 0.0055 -0.0092 -0.0101 ( 62.14%) -0.7883* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0013 -0.0108 0.0183 0.0034 146. (0.01427) BD*( 1) C 5 - C 6 ( 50.06%) 0.7075* C 5 s( 26.85%)p 2.72( 73.11%)d 0.00( 0.04%) 0.0002 0.5181 -0.0065 0.0012 -0.4805 0.0145 0.6760 0.0154 -0.2068 -0.0071 -0.0157 0.0049 -0.0067 -0.0052 -0.0084 ( 49.94%) -0.7067* C 6 s( 26.66%)p 2.75( 73.30%)d 0.00( 0.04%) 0.0001 0.5162 -0.0069 0.0012 0.4765 0.0238 -0.6792 0.0062 0.2100 -0.0048 -0.0152 0.0048 -0.0072 -0.0067 -0.0086 147. (0.01054) BD*( 1) C 5 - H 14 ( 38.17%) 0.6178* C 5 s( 23.13%)p 3.32( 76.82%)d 0.00( 0.05%) 0.0001 -0.4809 -0.0052 0.0010 -0.5169 -0.0079 0.2079 -0.0044 0.6764 -0.0139 0.0053 0.0183 -0.0072 -0.0064 -0.0091 ( 61.83%) -0.7863* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 0.0132 -0.0051 -0.0161 148. (0.01054) BD*( 1) C 5 - H 15 ( 38.17%) 0.6178* C 5 s( 23.14%)p 3.32( 76.81%)d 0.00( 0.05%) 0.0001 -0.4810 -0.0051 0.0010 -0.5193 -0.0078 -0.2070 0.0044 -0.6748 0.0139 -0.0053 -0.0184 -0.0072 -0.0064 -0.0090 ( 61.83%) -0.7863* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 0.0133 0.0050 0.0161 149. (0.01393) BD*( 1) C 6 - H 10 ( 38.39%) 0.6196* C 6 s( 22.77%)p 3.39( 77.18%)d 0.00( 0.06%) -0.0001 0.4770 0.0089 -0.0012 -0.1692 0.0119 -0.0222 0.0185 -0.8615 0.0011 0.0007 0.0082 0.0010 0.0010 0.0220 ( 61.61%) -0.7849* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0025 0.0036 -0.0006 0.0210 150. (0.00975) BD*( 1) C 6 - H 16 ( 37.87%) 0.6153* C 6 s( 23.75%)p 3.21( 76.20%)d 0.00( 0.05%) 0.0001 -0.4873 -0.0013 0.0010 -0.4452 0.0071 -0.7327 0.0058 -0.1631 0.0147 -0.0171 -0.0033 -0.0056 0.0091 0.0101 ( 62.13%) -0.7883* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0013 0.0108 0.0183 0.0034 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 104.3 234.9 103.8 233.3 1.6 75.6 56.0 1.1 2. BD ( 1) C 1 - C 6 119.8 0.0 120.3 2.6 2.3 59.7 177.4 2.3 5. BD ( 1) C 2 - C 3 104.3 305.1 104.4 304.0 1.1 76.2 126.7 1.6 8. BD ( 1) C 3 - C 4 60.2 0.0 59.7 357.3 2.4 120.3 182.7 2.4 11. BD ( 1) C 4 - C 5 104.3 54.9 103.8 53.3 1.6 75.5 236.0 1.1 14. BD ( 1) C 5 - C 6 104.2 125.1 104.4 124.0 1.1 76.2 306.6 1.6 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 75. RY*( 1) C 6 0.60 1.70 0.029 1. BD ( 1) C 1 - C 2 /134. BD*( 1) C 1 - C 6 0.57 0.97 0.021 1. BD ( 1) C 1 - C 2 /136. BD*( 1) C 1 - H 17 0.54 1.04 0.021 1. BD ( 1) C 1 - C 2 /139. BD*( 1) C 2 - H 9 0.55 1.04 0.021 1. BD ( 1) C 1 - C 2 /141. BD*( 1) C 3 - H 7 1.20 1.04 0.032 1. BD ( 1) C 1 - C 2 /150. BD*( 1) C 6 - H 16 1.72 1.04 0.038 2. BD ( 1) C 1 - C 6 /133. BD*( 1) C 1 - C 2 0.53 0.96 0.020 2. BD ( 1) C 1 - C 6 /136. BD*( 1) C 1 - H 17 0.64 1.05 0.023 2. BD ( 1) C 1 - C 6 /138. BD*( 1) C 2 - H 8 1.31 1.04 0.033 2. BD ( 1) C 1 - C 6 /146. BD*( 1) C 5 - C 6 0.53 0.96 0.020 2. BD ( 1) C 1 - C 6 /147. BD*( 1) C 5 - H 14 1.30 1.04 0.033 2. BD ( 1) C 1 - C 6 /150. BD*( 1) C 6 - H 16 0.64 1.05 0.023 3. BD ( 1) C 1 - H 11 / 35. RY*( 1) C 2 0.61 1.51 0.027 3. BD ( 1) C 1 - H 11 /139. BD*( 1) C 2 - H 9 1.95 0.95 0.038 3. BD ( 1) C 1 - H 11 /149. BD*( 1) C 6 - H 10 2.78 0.94 0.046 4. BD ( 1) C 1 - H 17 / 76. RY*( 2) C 6 0.50 1.55 0.025 4. BD ( 1) C 1 - H 17 /137. BD*( 1) C 2 - C 3 2.51 0.87 0.042 4. BD ( 1) C 1 - H 17 /146. BD*( 1) C 5 - C 6 2.97 0.87 0.045 5. BD ( 1) C 2 - C 3 / 55. RY*( 1) C 4 0.60 1.70 0.029 5. BD ( 1) C 2 - C 3 /136. BD*( 1) C 1 - H 17 1.20 1.04 0.032 5. BD ( 1) C 2 - C 3 /138. BD*( 1) C 2 - H 8 0.55 1.04 0.021 5. BD ( 1) C 2 - C 3 /140. BD*( 1) C 3 - C 4 0.57 0.97 0.021 5. BD ( 1) C 2 - C 3 /141. BD*( 1) C 3 - H 7 0.54 1.04 0.021 5. BD ( 1) C 2 - C 3 /145. BD*( 1) C 4 - H 13 1.72 1.04 0.038 6. BD ( 1) C 2 - H 8 / 26. RY*( 2) C 1 0.56 1.55 0.026 6. BD ( 1) C 2 - H 8 / 45. RY*( 1) C 3 0.50 1.61 0.025 6. BD ( 1) C 2 - H 8 /134. BD*( 1) C 1 - C 6 2.51 0.88 0.042 6. BD ( 1) C 2 - H 8 /142. BD*( 1) C 3 - H 18 2.02 0.94 0.039 7. BD ( 1) C 2 - H 9 / 25. RY*( 1) C 1 0.50 1.61 0.025 7. BD ( 1) C 2 - H 9 / 46. RY*( 2) C 3 0.56 1.55 0.026 7. BD ( 1) C 2 - H 9 /135. BD*( 1) C 1 - H 11 2.02 0.94 0.039 7. BD ( 1) C 2 - H 9 /140. BD*( 1) C 3 - C 4 2.51 0.88 0.042 8. BD ( 1) C 3 - C 4 /137. BD*( 1) C 2 - C 3 0.53 0.96 0.020 8. BD ( 1) C 3 - C 4 /139. BD*( 1) C 2 - H 9 1.31 1.04 0.033 8. BD ( 1) C 3 - C 4 /141. BD*( 1) C 3 - H 7 0.64 1.05 0.023 8. BD ( 1) C 3 - C 4 /143. BD*( 1) C 4 - C 5 0.53 0.96 0.020 8. BD ( 1) C 3 - C 4 /145. BD*( 1) C 4 - H 13 0.64 1.05 0.023 8. BD ( 1) C 3 - C 4 /148. BD*( 1) C 5 - H 15 1.31 1.04 0.033 9. BD ( 1) C 3 - H 7 / 56. RY*( 2) C 4 0.50 1.55 0.025 9. BD ( 1) C 3 - H 7 /133. BD*( 1) C 1 - C 2 2.51 0.87 0.042 9. BD ( 1) C 3 - H 7 /143. BD*( 1) C 4 - C 5 2.96 0.87 0.045 10. BD ( 1) C 3 - H 18 / 35. RY*( 1) C 2 0.61 1.51 0.027 10. BD ( 1) C 3 - H 18 /138. BD*( 1) C 2 - H 8 1.95 0.95 0.038 10. BD ( 1) C 3 - H 18 /144. BD*( 1) C 4 - H 12 2.78 0.94 0.046 11. BD ( 1) C 4 - C 5 / 45. RY*( 1) C 3 0.60 1.70 0.029 11. BD ( 1) C 4 - C 5 /140. BD*( 1) C 3 - C 4 0.57 0.97 0.021 11. BD ( 1) C 4 - C 5 /141. BD*( 1) C 3 - H 7 1.72 1.04 0.038 11. BD ( 1) C 4 - C 5 /145. BD*( 1) C 4 - H 13 0.54 1.04 0.021 11. BD ( 1) C 4 - C 5 /147. BD*( 1) C 5 - H 14 0.55 1.04 0.021 11. BD ( 1) C 4 - C 5 /150. BD*( 1) C 6 - H 16 1.20 1.04 0.032 12. BD ( 1) C 4 - H 12 / 65. RY*( 1) C 5 0.61 1.51 0.027 12. BD ( 1) C 4 - H 12 /142. BD*( 1) C 3 - H 18 2.78 0.94 0.046 12. BD ( 1) C 4 - H 12 /147. BD*( 1) C 5 - H 14 1.96 0.95 0.038 13. BD ( 1) C 4 - H 13 / 46. RY*( 2) C 3 0.50 1.55 0.025 13. BD ( 1) C 4 - H 13 /137. BD*( 1) C 2 - C 3 2.96 0.87 0.045 13. BD ( 1) C 4 - H 13 /146. BD*( 1) C 5 - C 6 2.51 0.87 0.042 14. BD ( 1) C 5 - C 6 / 25. RY*( 1) C 1 0.60 1.70 0.029 14. BD ( 1) C 5 - C 6 /134. BD*( 1) C 1 - C 6 0.57 0.97 0.021 14. BD ( 1) C 5 - C 6 /136. BD*( 1) C 1 - H 17 1.72 1.04 0.038 14. BD ( 1) C 5 - C 6 /145. BD*( 1) C 4 - H 13 1.21 1.04 0.032 14. BD ( 1) C 5 - C 6 /148. BD*( 1) C 5 - H 15 0.55 1.04 0.021 14. BD ( 1) C 5 - C 6 /150. BD*( 1) C 6 - H 16 0.54 1.04 0.021 15. BD ( 1) C 5 - H 14 / 76. RY*( 2) C 6 0.56 1.54 0.026 15. BD ( 1) C 5 - H 14 /134. BD*( 1) C 1 - C 6 2.50 0.88 0.042 15. BD ( 1) C 5 - H 14 /144. BD*( 1) C 4 - H 12 2.02 0.94 0.039 16. BD ( 1) C 5 - H 15 / 56. RY*( 2) C 4 0.56 1.55 0.026 16. BD ( 1) C 5 - H 15 / 75. RY*( 1) C 6 0.50 1.61 0.025 16. BD ( 1) C 5 - H 15 /140. BD*( 1) C 3 - C 4 2.51 0.88 0.042 16. BD ( 1) C 5 - H 15 /149. BD*( 1) C 6 - H 10 2.01 0.94 0.039 17. BD ( 1) C 6 - H 10 / 65. RY*( 1) C 5 0.61 1.51 0.027 17. BD ( 1) C 6 - H 10 /135. BD*( 1) C 1 - H 11 2.78 0.94 0.046 17. BD ( 1) C 6 - H 10 /148. BD*( 1) C 5 - H 15 1.95 0.95 0.038 18. BD ( 1) C 6 - H 16 / 26. RY*( 2) C 1 0.50 1.55 0.025 18. BD ( 1) C 6 - H 16 /133. BD*( 1) C 1 - C 2 2.97 0.87 0.045 18. BD ( 1) C 6 - H 16 /143. BD*( 1) C 4 - C 5 2.50 0.87 0.042 19. CR ( 1) C 1 / 37. RY*( 3) C 2 0.85 10.77 0.086 19. CR ( 1) C 1 / 77. RY*( 3) C 6 0.86 10.80 0.086 20. CR ( 1) C 2 / 27. RY*( 3) C 1 0.79 10.81 0.082 20. CR ( 1) C 2 / 47. RY*( 3) C 3 0.79 10.81 0.082 21. CR ( 1) C 3 / 37. RY*( 3) C 2 0.85 10.77 0.086 21. CR ( 1) C 3 / 57. RY*( 3) C 4 0.86 10.80 0.086 22. CR ( 1) C 4 / 47. RY*( 3) C 3 0.86 10.80 0.086 22. CR ( 1) C 4 / 67. RY*( 3) C 5 0.85 10.77 0.086 23. CR ( 1) C 5 / 57. RY*( 3) C 4 0.79 10.80 0.082 23. CR ( 1) C 5 / 77. RY*( 3) C 6 0.79 10.81 0.082 24. CR ( 1) C 6 / 27. RY*( 3) C 1 0.86 10.80 0.086 24. CR ( 1) C 6 / 67. RY*( 3) C 5 0.85 10.77 0.086 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H12) 1. BD ( 1) C 1 - C 2 1.98639 -0.56424 150(v),141(v),75(v),134(g) 139(g),136(g) 2. BD ( 1) C 1 - C 6 1.98703 -0.57061 138(v),147(v),136(g),150(g) 133(g),146(g) 3. BD ( 1) C 1 - H 11 1.98318 -0.47301 149(v),139(v),35(v) 4. BD ( 1) C 1 - H 17 1.98348 -0.47609 146(v),137(v),76(v) 5. BD ( 1) C 2 - C 3 1.98639 -0.56425 145(v),136(v),55(v),140(g) 138(g),141(g) 6. BD ( 1) C 2 - H 8 1.98455 -0.47369 134(v),142(v),26(v) 7. BD ( 1) C 2 - H 9 1.98457 -0.47372 140(v),135(v),46(v) 8. BD ( 1) C 3 - C 4 1.98701 -0.57060 148(v),139(v),145(g),141(g) 143(g),137(g) 9. BD ( 1) C 3 - H 7 1.98350 -0.47611 143(v),133(v),56(v) 10. BD ( 1) C 3 - H 18 1.98318 -0.47300 144(v),138(v),35(v) 11. BD ( 1) C 4 - C 5 1.98639 -0.56429 141(v),150(v),45(v),140(g) 147(g),145(g) 12. BD ( 1) C 4 - H 12 1.98317 -0.47301 142(v),147(v),65(v) 13. BD ( 1) C 4 - H 13 1.98349 -0.47611 137(v),146(v),46(v) 14. BD ( 1) C 5 - C 6 1.98639 -0.56421 136(v),145(v),25(v),134(g) 148(g),150(g) 15. BD ( 1) C 5 - H 14 1.98455 -0.47369 134(v),144(v),76(v) 16. BD ( 1) C 5 - H 15 1.98457 -0.47373 140(v),149(v),56(v),75(v) 17. BD ( 1) C 6 - H 10 1.98319 -0.47300 135(v),148(v),65(v) 18. BD ( 1) C 6 - H 16 1.98349 -0.47609 133(v),143(v),26(v) 19. CR ( 1) C 1 1.99935 -10.03723 77(v),37(v) 20. CR ( 1) C 2 1.99936 -10.03888 27(v),47(v) 21. CR ( 1) C 3 1.99935 -10.03722 57(v),37(v) 22. CR ( 1) C 4 1.99935 -10.03721 47(v),67(v) 23. CR ( 1) C 5 1.99936 -10.03888 57(v),77(v) 24. CR ( 1) C 6 1.99935 -10.03723 27(v),67(v) 25. RY*( 1) C 1 0.00311 1.13855 26. RY*( 2) C 1 0.00136 1.07170 27. RY*( 3) C 1 0.00087 0.76641 28. RY*( 4) C 1 0.00042 1.57596 29. RY*( 5) C 1 0.00027 2.02349 30. RY*( 6) C 1 0.00010 2.19910 31. RY*( 7) C 1 0.00005 2.32488 32. RY*( 8) C 1 0.00001 2.33109 33. RY*( 9) C 1 0.00001 2.29529 34. RY*( 10) C 1 0.00000 3.75375 35. RY*( 1) C 2 0.00347 1.03508 36. RY*( 2) C 2 0.00178 0.93111 37. RY*( 3) C 2 0.00088 0.72788 38. RY*( 4) C 2 0.00051 1.70326 39. RY*( 5) C 2 0.00025 1.94919 40. RY*( 6) C 2 0.00008 2.21756 41. RY*( 7) C 2 0.00003 2.56411 42. RY*( 8) C 2 0.00000 3.56927 43. RY*( 9) C 2 0.00001 2.40651 44. RY*( 10) C 2 0.00001 2.25479 45. RY*( 1) C 3 0.00311 1.13868 46. RY*( 2) C 3 0.00136 1.07167 47. RY*( 3) C 3 0.00087 0.76613 48. RY*( 4) C 3 0.00042 1.57614 49. RY*( 5) C 3 0.00027 2.02356 50. RY*( 6) C 3 0.00010 2.19920 51. RY*( 7) C 3 0.00005 2.32334 52. RY*( 8) C 3 0.00001 2.33083 53. RY*( 9) C 3 0.00001 2.29536 54. RY*( 10) C 3 0.00000 3.75515 55. RY*( 1) C 4 0.00311 1.13915 56. RY*( 2) C 4 0.00136 1.07235 57. RY*( 3) C 4 0.00087 0.76594 58. RY*( 4) C 4 0.00042 1.57621 59. RY*( 5) C 4 0.00027 2.02352 60. RY*( 6) C 4 0.00010 2.19924 61. RY*( 7) C 4 0.00005 2.32325 62. RY*( 8) C 4 0.00001 2.33034 63. RY*( 9) C 4 0.00001 2.29482 64. RY*( 10) C 4 0.00000 3.75573 65. RY*( 1) C 5 0.00347 1.03508 66. RY*( 2) C 5 0.00178 0.93111 67. RY*( 3) C 5 0.00088 0.72788 68. RY*( 4) C 5 0.00051 1.70326 69. RY*( 5) C 5 0.00025 1.94919 70. RY*( 6) C 5 0.00008 2.21755 71. RY*( 7) C 5 0.00003 2.56411 72. RY*( 8) C 5 0.00000 3.56927 73. RY*( 9) C 5 0.00001 2.40650 74. RY*( 10) C 5 0.00001 2.25480 75. RY*( 1) C 6 0.00311 1.13808 76. RY*( 2) C 6 0.00136 1.07103 77. RY*( 3) C 6 0.00087 0.76660 78. RY*( 4) C 6 0.00042 1.57589 79. RY*( 5) C 6 0.00027 2.02353 80. RY*( 6) C 6 0.00010 2.19906 81. RY*( 7) C 6 0.00005 2.32497 82. RY*( 8) C 6 0.00001 2.33157 83. RY*( 9) C 6 0.00001 2.29582 84. RY*( 10) C 6 0.00000 3.75318 85. RY*( 1) H 7 0.00112 0.66742 86. RY*( 2) H 7 0.00010 2.36643 87. RY*( 3) H 7 0.00008 2.40208 88. RY*( 4) H 7 0.00001 3.03054 89. RY*( 1) H 8 0.00130 0.66986 90. RY*( 2) H 8 0.00010 2.35906 91. RY*( 3) H 8 0.00008 2.40786 92. RY*( 4) H 8 0.00001 3.02277 93. RY*( 1) H 9 0.00130 0.66977 94. RY*( 2) H 9 0.00010 2.35912 95. RY*( 3) H 9 0.00008 2.40795 96. RY*( 4) H 9 0.00001 3.02279 97. RY*( 1) H 10 0.00151 0.68639 98. RY*( 2) H 10 0.00010 2.37454 99. RY*( 3) H 10 0.00010 2.41204 100. RY*( 4) H 10 0.00001 3.02403 101. RY*( 1) H 11 0.00151 0.68647 102. RY*( 2) H 11 0.00010 2.37452 103. RY*( 3) H 11 0.00010 2.41208 104. RY*( 4) H 11 0.00001 3.02406 105. RY*( 1) H 12 0.00151 0.68661 106. RY*( 2) H 12 0.00010 2.37443 107. RY*( 3) H 12 0.00010 2.41199 108. RY*( 4) H 12 0.00001 3.02405 109. RY*( 1) H 13 0.00112 0.66744 110. RY*( 2) H 13 0.00010 2.36642 111. RY*( 3) H 13 0.00008 2.40201 112. RY*( 4) H 13 0.00001 3.03055 113. RY*( 1) H 14 0.00130 0.66989 114. RY*( 2) H 14 0.00010 2.35901 115. RY*( 3) H 14 0.00008 2.40805 116. RY*( 4) H 14 0.00001 3.02274 117. RY*( 1) H 15 0.00130 0.66975 118. RY*( 2) H 15 0.00010 2.35917 119. RY*( 3) H 15 0.00008 2.40775 120. RY*( 4) H 15 0.00001 3.02282 121. RY*( 1) H 16 0.00112 0.66750 122. RY*( 2) H 16 0.00010 2.36647 123. RY*( 3) H 16 0.00008 2.40202 124. RY*( 4) H 16 0.00001 3.03050 125. RY*( 1) H 17 0.00112 0.66752 126. RY*( 2) H 17 0.00010 2.36646 127. RY*( 3) H 17 0.00008 2.40194 128. RY*( 4) H 17 0.00001 3.03051 129. RY*( 1) H 18 0.00151 0.68653 130. RY*( 2) H 18 0.00010 2.37444 131. RY*( 3) H 18 0.00010 2.41195 132. RY*( 4) H 18 0.00001 3.02403 133. BD*( 1) C 1 - C 2 0.01426 0.39069 134. BD*( 1) C 1 - C 6 0.01422 0.40162 135. BD*( 1) C 1 - H 11 0.01394 0.46599 136. BD*( 1) C 1 - H 17 0.00975 0.47899 137. BD*( 1) C 2 - C 3 0.01424 0.39073 138. BD*( 1) C 2 - H 8 0.01054 0.47332 139. BD*( 1) C 2 - H 9 0.01054 0.47336 140. BD*( 1) C 3 - C 4 0.01423 0.40159 141. BD*( 1) C 3 - H 7 0.00976 0.47902 142. BD*( 1) C 3 - H 18 0.01395 0.46595 143. BD*( 1) C 4 - C 5 0.01424 0.39078 144. BD*( 1) C 4 - H 12 0.01396 0.46594 145. BD*( 1) C 4 - H 13 0.00976 0.47901 146. BD*( 1) C 5 - C 6 0.01427 0.39063 147. BD*( 1) C 5 - H 14 0.01054 0.47329 148. BD*( 1) C 5 - H 15 0.01054 0.47338 149. BD*( 1) C 6 - H 10 0.01393 0.46600 150. BD*( 1) C 6 - H 16 0.00975 0.47899 ------------------------------- Total Lewis 47.72063 ( 99.4180%) Valence non-Lewis 0.22244 ( 0.4634%) Rydberg non-Lewis 0.05693 ( 0.1186%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RB3LYP|6-31G(d,p)|C6H12|SJP115|19- Feb-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||Cyclohexane boat opto||0,1|C,-3.1355493625 ,-1.4348438284,0.0088827719|C,-1.5874081768,-1.4365333554,-0.000520595 |C,-0.9984450956,-0.0048256497,-0.0076744763|C,-1.9228791132,0.9773010 908,0.7245373015|C,-3.2864765642,1.1038268114,0.0026751986|C,-3.692497 0986,-0.2041207682,-0.7194570875|H,0.0013213708,-0.0055086296,0.440987 6289|H,-1.2210558643,-1.9850806182,0.8755717519|H,-1.2211502588,-1.982 8328488,-0.878046804|H,-3.3063651299,-0.1974974352,-1.7472989258|H,-3. 5018328413,-1.428265181,1.0439631918|H,-2.0764534942,0.6190476508,1.75 10400435|H,-1.4505350442,1.9619883066,0.8146564561|H,-3.2467085601,1.9 220569276,-0.7264204607|H,-4.057374245,1.3814303583,0.7315684358|H,-4. 7832207465,-0.2648416198,-0.8058827234|H,-3.51690637,-2.3581088856,-0. 4416598886|H,-0.8668421656,0.3388148344,-1.0421938186||Version=EM64W-G 09RevD.01|State=1-A|HF=-235.8868535|RMSD=7.754e-009|RMSF=1.751e-005|Di pole=-0.0000682,-0.0000457,0.0000071|Quadrupole=-0.0893254,-0.1538163, 0.2431417,0.0781605,-0.0778124,-0.0522811|PG=C01 [X(C6H12)]||@ YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST. Job cpu time: 0 days 0 hours 3 minutes 6.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 19 13:01:54 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=2,14=-4,16=1,25=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=1,40=1/1,7; 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\sjp115\Desktop\1styearlab\SJP115-Boat2.chk" --------------------- Cyclohexane boat opto --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.1355493625,-1.4348438284,0.0088827719 C,0,-1.5874081768,-1.4365333554,-0.000520595 C,0,-0.9984450956,-0.0048256497,-0.0076744763 C,0,-1.9228791132,0.9773010908,0.7245373015 C,0,-3.2864765642,1.1038268114,0.0026751986 C,0,-3.6924970986,-0.2041207682,-0.7194570875 H,0,0.0013213708,-0.0055086296,0.4409876289 H,0,-1.2210558643,-1.9850806182,0.8755717519 H,0,-1.2211502588,-1.9828328488,-0.878046804 H,0,-3.3063651299,-0.1974974352,-1.7472989258 H,0,-3.5018328413,-1.428265181,1.0439631918 H,0,-2.0764534942,0.6190476508,1.7510400435 H,0,-1.4505350442,1.9619883066,0.8146564561 H,0,-3.2467085601,1.9220569276,-0.7264204607 H,0,-4.057374245,1.3814303583,0.7315684358 H,0,-4.7832207465,-0.2648416198,-0.8058827234 H,0,-3.51690637,-2.3581088856,-0.4416598886 H,0,-0.8668421656,0.3388148344,-1.0421938186 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5482 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5347 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.098 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0958 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5481 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0967 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0966 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5347 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0958 calculate D2E/DX2 analytically ! ! R10 R(3,18) 1.098 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5481 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.098 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.0958 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5482 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.0967 calculate D2E/DX2 analytically ! ! R16 R(5,15) 1.0966 calculate D2E/DX2 analytically ! ! R17 R(6,10) 1.098 calculate D2E/DX2 analytically ! ! R18 R(6,16) 1.0958 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.1546 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 109.8353 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.1564 calculate D2E/DX2 analytically ! ! A4 A(6,1,11) 108.7547 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 110.7463 calculate D2E/DX2 analytically ! ! A6 A(11,1,17) 106.0538 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.2994 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.2536 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 109.8389 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 109.8272 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 109.2649 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 106.171 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.1285 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 110.1585 calculate D2E/DX2 analytically ! ! A15 A(2,3,18) 109.8391 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 110.7698 calculate D2E/DX2 analytically ! ! A17 A(4,3,18) 108.7494 calculate D2E/DX2 analytically ! ! A18 A(7,3,18) 106.0573 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.1254 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 108.7526 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 110.7715 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 109.8402 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 110.1563 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 106.0566 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 112.2992 calculate D2E/DX2 analytically ! ! A26 A(4,5,14) 109.8191 calculate D2E/DX2 analytically ! ! A27 A(4,5,15) 109.2661 calculate D2E/DX2 analytically ! ! A28 A(6,5,14) 109.2523 calculate D2E/DX2 analytically ! ! A29 A(6,5,15) 109.8471 calculate D2E/DX2 analytically ! ! A30 A(14,5,15) 106.1712 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 111.1579 calculate D2E/DX2 analytically ! ! A32 A(1,6,10) 108.7519 calculate D2E/DX2 analytically ! ! A33 A(1,6,16) 110.7446 calculate D2E/DX2 analytically ! ! A34 A(5,6,10) 109.8342 calculate D2E/DX2 analytically ! ! A35 A(5,6,16) 110.1587 calculate D2E/DX2 analytically ! ! A36 A(10,6,16) 106.0536 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 30.6023 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 152.7139 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -91.2054 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,3) -89.8007 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,8) 32.3109 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,9) 148.3916 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) 153.7396 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,8) -84.1488 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,9) 31.932 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -63.4509 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,10) 57.5875 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,16) 173.7468 calculate D2E/DX2 analytically ! ! D13 D(11,1,6,5) 57.5887 calculate D2E/DX2 analytically ! ! D14 D(11,1,6,10) 178.6271 calculate D2E/DX2 analytically ! ! D15 D(11,1,6,16) -65.2135 calculate D2E/DX2 analytically ! ! D16 D(17,1,6,5) 173.7509 calculate D2E/DX2 analytically ! ! D17 D(17,1,6,10) -65.2108 calculate D2E/DX2 analytically ! ! D18 D(17,1,6,16) 50.9486 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 30.6152 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,7) 153.7659 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,18) -89.7668 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -91.1699 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,7) 31.9807 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,18) 148.4481 calculate D2E/DX2 analytically ! ! D25 D(9,2,3,4) 152.7495 calculate D2E/DX2 analytically ! ! D26 D(9,2,3,7) -84.0998 calculate D2E/DX2 analytically ! ! D27 D(9,2,3,18) 32.3675 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -63.5701 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,12) 57.4559 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,13) 173.6345 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,5) 173.6308 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,12) -65.3432 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,13) 50.8354 calculate D2E/DX2 analytically ! ! D34 D(18,3,4,5) 57.4542 calculate D2E/DX2 analytically ! ! D35 D(18,3,4,12) 178.4802 calculate D2E/DX2 analytically ! ! D36 D(18,3,4,13) -65.3411 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 30.7174 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,14) -91.0602 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,15) 152.863 calculate D2E/DX2 analytically ! ! D40 D(12,4,5,6) -89.6673 calculate D2E/DX2 analytically ! ! D41 D(12,4,5,14) 148.5551 calculate D2E/DX2 analytically ! ! D42 D(12,4,5,15) 32.4782 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,6) 153.8667 calculate D2E/DX2 analytically ! ! D44 D(13,4,5,14) 32.0891 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,15) -83.9878 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) 30.5002 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) -89.9006 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,16) 153.6393 calculate D2E/DX2 analytically ! ! D49 D(14,5,6,1) 152.6004 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,10) 32.1996 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,16) -84.2605 calculate D2E/DX2 analytically ! ! D52 D(15,5,6,1) -91.3148 calculate D2E/DX2 analytically ! ! D53 D(15,5,6,10) 148.2844 calculate D2E/DX2 analytically ! ! D54 D(15,5,6,16) 31.8243 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 -3.135549 -1.434844 0.008883 2 6 0 -1.587408 -1.436533 -0.000521 3 6 0 -0.998445 -0.004826 -0.007674 4 6 0 -1.922879 0.977301 0.724537 5 6 0 -3.286477 1.103827 0.002675 6 6 0 -3.692497 -0.204121 -0.719457 7 1 0 0.001321 -0.005509 0.440988 8 1 0 -1.221056 -1.985081 0.875572 9 1 0 -1.221150 -1.982833 -0.878047 10 1 0 -3.306365 -0.197497 -1.747299 11 1 0 -3.501833 -1.428265 1.043963 12 1 0 -2.076453 0.619048 1.751040 13 1 0 -1.450535 1.961988 0.814656 14 1 0 -3.246709 1.922057 -0.726420 15 1 0 -4.057374 1.381430 0.731568 16 1 0 -4.783221 -0.264842 -0.805883 17 1 0 -3.516906 -2.358109 -0.441660 18 1 0 -0.866842 0.338815 -1.042194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548171 0.000000 3 C 2.571467 1.548133 0.000000 4 C 2.793058 2.542606 1.534694 0.000000 5 C 2.543161 3.056186 2.542500 1.548061 0.000000 6 C 1.534715 2.543051 2.793612 2.571464 1.548242 7 H 3.474143 2.183305 1.095824 2.179189 3.497479 8 H 2.172371 1.096657 2.179699 3.048126 3.816970 9 H 2.179876 1.096650 2.172477 3.438472 3.816898 10 H 2.155082 2.746135 2.896534 3.066620 2.180883 11 H 1.097997 2.180834 3.065791 2.895147 2.746297 12 H 2.894005 2.744548 2.155086 1.098016 2.180813 13 H 3.876469 3.497599 2.179213 1.095828 2.183217 14 H 3.438286 3.815801 3.046992 2.179534 1.096660 15 H 3.050153 3.818063 3.438784 2.172427 1.096646 16 H 2.178892 3.497812 3.876760 3.473710 2.183406 17 H 1.095829 2.183316 3.474037 3.876325 3.497932 18 H 3.065560 2.180862 1.098016 2.155045 2.744381 6 7 8 9 10 6 C 0.000000 7 H 3.876903 0.000000 8 H 3.438598 2.366807 0.000000 9 H 3.049020 2.672845 1.753620 0.000000 10 H 1.097998 3.970673 3.797818 2.879434 0.000000 11 H 2.155118 3.828826 2.353793 3.033674 3.056819 12 H 3.064728 2.534454 2.877435 3.796501 3.797078 13 H 3.474468 2.473572 3.954203 4.298776 3.830287 14 H 2.172420 3.953233 4.683521 4.401595 2.353351 15 H 2.180042 4.298959 4.404411 4.685434 3.033449 16 H 1.095826 4.951140 4.298317 3.955382 1.752684 17 H 2.178914 4.323392 2.673047 2.366804 2.533232 18 H 2.895387 1.752739 3.033774 2.354257 2.595395 11 12 13 14 15 11 H 0.000000 12 H 2.592905 0.000000 13 H 3.969159 1.752734 0.000000 14 H 3.797895 3.033997 2.367013 0.000000 15 H 2.881077 2.354697 2.671996 1.753621 0.000000 16 H 2.533267 3.826971 4.323391 2.673894 2.366605 17 H 1.752687 3.968161 4.950905 4.298129 3.956352 18 H 3.797078 3.056770 2.534420 2.875784 3.796416 16 17 18 16 H 0.000000 17 H 2.473455 0.000000 18 H 3.969668 3.828430 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665654 1.227864 0.381529 2 6 0 -1.528093 0.000166 -0.000296 3 6 0 -0.665812 -1.227727 -0.381697 4 6 0 0.665302 -1.227687 0.382121 5 6 0 1.528093 -0.000626 -0.000507 6 6 0 0.666163 1.227901 -0.381105 7 1 0 -1.221952 -2.152942 -0.193237 8 1 0 -2.186819 -0.254078 0.838809 9 1 0 -2.186716 0.254493 -0.839446 10 1 0 0.455849 1.216007 -1.458707 11 1 0 -0.455399 1.214844 1.459129 12 1 0 0.454046 -1.213337 1.459527 13 1 0 1.221038 -2.153325 0.194528 14 1 0 2.185226 -0.255565 -0.840653 15 1 0 2.188304 0.253003 0.837601 16 1 0 1.222235 2.152836 -0.191069 17 1 0 -1.221321 2.153221 0.192352 18 1 0 -0.454489 -1.214499 -1.459104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3635969 4.1422893 2.5180925 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.1030856448 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 150 RedAO= T EigKep= 2.49D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\1styearlab\SJP115-Boat2.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=65942971. 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) = -235.886853456 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 150 NOA= 24 NOB= 24 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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=65862013. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.31D-15 1.75D-09 XBig12= 3.70D+01 2.24D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.31D-15 1.75D-09 XBig12= 1.35D+00 2.60D-01. 54 vectors produced by pass 2 Test12= 5.31D-15 1.75D-09 XBig12= 1.16D-02 2.62D-02. 54 vectors produced by pass 3 Test12= 5.31D-15 1.75D-09 XBig12= 9.02D-06 6.07D-04. 54 vectors produced by pass 4 Test12= 5.31D-15 1.75D-09 XBig12= 1.03D-08 2.82D-05. 23 vectors produced by pass 5 Test12= 5.31D-15 1.75D-09 XBig12= 6.08D-12 4.58D-07. 3 vectors produced by pass 6 Test12= 5.31D-15 1.75D-09 XBig12= 2.68D-15 8.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 296 with 57 vectors. Isotropic polarizability for W= 0.000000 61.24 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17358 -10.17355 -10.17330 -10.17323 -10.17308 Alpha occ. eigenvalues -- -10.17305 -0.81790 -0.72872 -0.72751 -0.60802 Alpha occ. eigenvalues -- -0.59989 -0.51851 -0.47433 -0.46975 -0.42578 Alpha occ. eigenvalues -- -0.39459 -0.36927 -0.36163 -0.35774 -0.35039 Alpha occ. eigenvalues -- -0.34277 -0.29303 -0.29204 -0.29197 Alpha virt. eigenvalues -- 0.08000 0.10961 0.13326 0.14788 0.15213 Alpha virt. eigenvalues -- 0.15728 0.15891 0.17642 0.18476 0.18623 Alpha virt. eigenvalues -- 0.21156 0.21643 0.22130 0.24744 0.25110 Alpha virt. eigenvalues -- 0.28418 0.30688 0.33200 0.50942 0.51801 Alpha virt. eigenvalues -- 0.55185 0.56284 0.56957 0.58250 0.58265 Alpha virt. eigenvalues -- 0.64016 0.65137 0.65743 0.69706 0.70495 Alpha virt. eigenvalues -- 0.71614 0.76451 0.76819 0.81145 0.82833 Alpha virt. eigenvalues -- 0.83854 0.84160 0.87179 0.87636 0.89452 Alpha virt. eigenvalues -- 0.91660 0.92198 0.93196 0.93877 0.94484 Alpha virt. eigenvalues -- 0.95626 0.98850 1.10977 1.15052 1.25257 Alpha virt. eigenvalues -- 1.26537 1.32607 1.43876 1.44997 1.52218 Alpha virt. eigenvalues -- 1.59184 1.59732 1.62158 1.64436 1.72815 Alpha virt. eigenvalues -- 1.75364 1.75604 1.80422 1.82319 1.85205 Alpha virt. eigenvalues -- 1.89758 1.92649 1.92692 1.93996 1.97231 Alpha virt. eigenvalues -- 2.04828 2.06731 2.10463 2.10807 2.19048 Alpha virt. eigenvalues -- 2.19540 2.20463 2.23226 2.25270 2.29032 Alpha virt. eigenvalues -- 2.29164 2.29690 2.32183 2.34564 2.34897 Alpha virt. eigenvalues -- 2.37001 2.41657 2.43726 2.49842 2.50873 Alpha virt. eigenvalues -- 2.52732 2.57270 2.58979 2.60595 2.63480 Alpha virt. eigenvalues -- 2.64445 2.73778 2.74793 2.77280 2.79606 Alpha virt. eigenvalues -- 2.80645 2.83669 2.86623 2.87965 2.90721 Alpha virt. eigenvalues -- 2.92834 2.97874 3.00425 3.20268 3.28669 Alpha virt. eigenvalues -- 3.28900 3.29030 3.35798 3.36349 3.40956 Alpha virt. eigenvalues -- 3.47289 3.51083 3.52745 3.54014 3.58873 Alpha virt. eigenvalues -- 4.27840 4.45554 4.48667 4.59338 4.70364 Alpha virt. eigenvalues -- 4.84630 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.17358 -10.17355 -10.17330 -10.17323 -10.17308 1 1 C 1S 0.20656 -0.14294 0.51086 0.43000 0.54296 2 2S 0.00996 -0.00739 0.02585 0.02162 0.02737 3 2PX -0.00012 -0.00013 0.00003 0.00006 0.00002 4 2PY 0.00006 0.00003 -0.00015 0.00006 0.00003 5 2PZ 0.00005 -0.00004 0.00005 0.00002 0.00000 6 3S 0.00070 0.00217 -0.00826 -0.00807 -0.01257 7 3PX -0.00029 0.00183 0.00065 0.00106 -0.00131 8 3PY -0.00148 0.00004 0.00129 0.00130 0.00030 9 3PZ -0.00040 -0.00017 -0.00026 0.00037 0.00105 10 4XX -0.00215 0.00134 -0.00466 -0.00391 -0.00470 11 4YY -0.00209 0.00135 -0.00447 -0.00377 -0.00474 12 4ZZ -0.00205 0.00124 -0.00443 -0.00384 -0.00464 13 4XY -0.00014 0.00011 -0.00013 -0.00006 -0.00007 14 4XZ 0.00002 0.00001 0.00012 0.00012 -0.00001 15 4YZ -0.00007 0.00006 -0.00005 0.00001 -0.00005 16 2 C 1S 0.63976 -0.67238 -0.01236 -0.28978 -0.02190 17 2S 0.03222 -0.03361 -0.00064 -0.01518 -0.00114 18 2PX -0.00005 -0.00002 0.00000 -0.00007 0.00002 19 2PY 0.00000 0.00000 -0.00011 0.00000 -0.00001 20 2PZ 0.00000 0.00000 0.00005 0.00000 -0.00004 21 3S -0.01173 0.00997 0.00044 0.01164 0.00118 22 3PX -0.00121 -0.00021 0.00009 0.00237 0.00028 23 3PY 0.00001 0.00000 0.00236 -0.00010 0.00118 24 3PZ 0.00000 0.00000 0.00024 -0.00001 0.00052 25 4XX -0.00573 0.00594 0.00010 0.00232 0.00018 26 4YY -0.00584 0.00620 0.00010 0.00218 0.00017 27 4ZZ -0.00555 0.00586 0.00009 0.00218 0.00018 28 4XY 0.00000 0.00000 -0.00008 0.00000 -0.00018 29 4XZ 0.00000 0.00000 -0.00005 0.00000 -0.00001 30 4YZ -0.00013 0.00012 0.00000 -0.00002 -0.00001 31 3 C 1S 0.20311 -0.14225 -0.48135 0.47404 -0.44577 32 2S 0.00978 -0.00736 -0.02437 0.02385 -0.02235 33 2PX -0.00012 -0.00013 -0.00003 0.00007 -0.00001 34 2PY -0.00006 -0.00003 -0.00016 -0.00004 0.00005 35 2PZ -0.00005 0.00004 0.00005 -0.00003 -0.00002 36 3S 0.00076 0.00215 0.00772 -0.00883 0.00922 37 3PX -0.00030 0.00182 -0.00056 0.00109 0.00092 38 3PY 0.00150 -0.00003 0.00120 -0.00141 -0.00024 39 3PZ 0.00040 0.00017 -0.00028 -0.00036 0.00074 40 4XX -0.00212 0.00134 0.00439 -0.00431 0.00389 41 4YY -0.00207 0.00135 0.00421 -0.00416 0.00395 42 4ZZ -0.00202 0.00124 0.00417 -0.00422 0.00383 43 4XY 0.00014 -0.00011 -0.00013 0.00007 -0.00006 44 4XZ -0.00002 -0.00001 0.00011 -0.00013 -0.00002 45 4YZ -0.00007 0.00006 0.00005 0.00001 0.00003 46 4 C 1S 0.20229 0.14139 -0.47816 0.46778 0.45133 47 2S 0.00974 0.00732 -0.02420 0.02353 0.02263 48 2PX 0.00012 -0.00013 0.00003 -0.00007 -0.00001 49 2PY -0.00006 0.00003 -0.00016 -0.00004 -0.00005 50 2PZ 0.00005 0.00004 -0.00005 0.00003 -0.00002 51 3S 0.00077 -0.00213 0.00762 -0.00868 -0.00931 52 3PX 0.00030 0.00183 0.00056 -0.00111 0.00091 53 3PY 0.00149 0.00003 0.00118 -0.00140 0.00023 54 3PZ -0.00040 0.00017 0.00029 0.00035 0.00074 55 4XX -0.00211 -0.00133 0.00436 -0.00426 -0.00395 56 4YY -0.00206 -0.00134 0.00418 -0.00410 -0.00400 57 4ZZ -0.00201 -0.00123 0.00414 -0.00416 -0.00388 58 4XY -0.00014 -0.00011 0.00013 -0.00007 -0.00006 59 4XZ -0.00002 0.00001 0.00011 -0.00013 0.00002 60 4YZ 0.00007 0.00006 -0.00005 -0.00001 0.00003 61 5 C 1S 0.63939 0.67271 -0.01520 -0.28968 0.01930 62 2S 0.03220 0.03362 -0.00079 -0.01517 0.00100 63 2PX 0.00005 -0.00002 0.00000 0.00007 0.00002 64 2PY 0.00000 0.00000 -0.00011 0.00000 0.00001 65 2PZ 0.00000 0.00000 -0.00005 0.00000 -0.00004 66 3S -0.01172 -0.00998 0.00054 0.01164 -0.00106 67 3PX 0.00121 -0.00021 -0.00010 -0.00237 0.00025 68 3PY 0.00001 0.00000 0.00236 -0.00008 -0.00118 69 3PZ 0.00000 0.00000 -0.00024 0.00001 0.00052 70 4XX -0.00573 -0.00594 0.00012 0.00232 -0.00016 71 4YY -0.00584 -0.00620 0.00012 0.00218 -0.00015 72 4ZZ -0.00555 -0.00586 0.00012 0.00218 -0.00017 73 4XY 0.00000 0.00000 0.00008 0.00000 -0.00018 74 4XZ 0.00000 0.00000 -0.00005 0.00000 0.00001 75 4YZ 0.00013 0.00012 0.00000 0.00002 -0.00001 76 6 C 1S 0.20723 0.14402 0.51430 0.43593 -0.53687 77 2S 0.00999 0.00745 0.02603 0.02192 -0.02706 78 2PX 0.00012 -0.00013 -0.00003 -0.00006 0.00002 79 2PY 0.00006 -0.00003 -0.00015 0.00006 -0.00003 80 2PZ -0.00005 -0.00004 -0.00005 -0.00002 -0.00001 81 3S 0.00069 -0.00218 -0.00838 -0.00821 0.01246 82 3PX 0.00029 0.00183 -0.00064 -0.00105 -0.00133 83 3PY -0.00149 -0.00003 0.00131 0.00131 -0.00028 84 3PZ 0.00040 -0.00017 0.00025 -0.00038 0.00105 85 4XX -0.00216 -0.00135 -0.00468 -0.00397 0.00464 86 4YY -0.00210 -0.00136 -0.00450 -0.00382 0.00469 87 4ZZ -0.00205 -0.00125 -0.00446 -0.00389 0.00458 88 4XY 0.00014 0.00011 0.00013 0.00006 -0.00007 89 4XZ 0.00002 -0.00001 0.00012 0.00012 0.00002 90 4YZ 0.00007 0.00006 0.00005 -0.00001 -0.00005 91 7 H 1S -0.00013 0.00010 0.00014 -0.00006 -0.00004 92 2S 0.00078 0.00012 -0.00077 0.00118 -0.00130 93 3PX 0.00001 0.00004 0.00009 -0.00008 0.00004 94 3PY -0.00001 0.00004 0.00013 -0.00007 0.00010 95 3PZ 0.00001 -0.00003 -0.00005 0.00007 -0.00003 96 8 H 1S -0.00007 0.00015 0.00003 -0.00018 0.00000 97 2S 0.00162 -0.00184 0.00028 -0.00078 -0.00035 98 3PX -0.00002 0.00008 0.00004 0.00002 -0.00004 99 3PY -0.00005 0.00005 -0.00001 0.00005 0.00003 100 3PZ 0.00016 -0.00014 0.00000 -0.00012 -0.00001 101 9 H 1S -0.00007 0.00015 -0.00004 -0.00018 -0.00005 102 2S 0.00161 -0.00184 -0.00035 -0.00076 0.00023 103 3PX -0.00002 0.00008 -0.00004 0.00002 0.00004 104 3PY 0.00005 -0.00005 -0.00001 -0.00005 0.00003 105 3PZ -0.00016 0.00014 0.00001 0.00012 0.00001 106 10 H 1S -0.00024 0.00006 -0.00004 0.00001 -0.00003 107 2S 0.00055 0.00045 0.00177 0.00093 -0.00137 108 3PX 0.00002 -0.00004 -0.00007 -0.00007 0.00002 109 3PY 0.00000 -0.00007 -0.00011 -0.00001 0.00002 110 3PZ 0.00000 -0.00002 -0.00009 -0.00009 0.00016 111 11 H 1S -0.00024 -0.00006 -0.00005 0.00001 0.00003 112 2S 0.00055 -0.00045 0.00176 0.00091 0.00138 113 3PX -0.00002 -0.00004 0.00007 0.00007 0.00002 114 3PY 0.00000 0.00007 -0.00011 -0.00001 -0.00002 115 3PZ 0.00000 -0.00002 0.00009 0.00009 0.00016 116 12 H 1S -0.00024 0.00006 0.00005 0.00001 -0.00004 117 2S 0.00054 0.00044 -0.00169 0.00104 0.00109 118 3PX 0.00002 -0.00004 0.00007 -0.00008 -0.00001 119 3PY 0.00000 0.00007 -0.00011 0.00002 0.00000 120 3PZ 0.00000 0.00002 -0.00008 0.00010 0.00014 121 13 H 1S -0.00013 -0.00010 0.00014 -0.00006 0.00004 122 2S 0.00078 -0.00012 -0.00076 0.00116 0.00132 123 3PX -0.00001 0.00004 -0.00009 0.00008 0.00004 124 3PY -0.00001 -0.00004 0.00013 -0.00007 -0.00010 125 3PZ -0.00001 -0.00003 0.00005 -0.00007 -0.00003 126 14 H 1S -0.00007 -0.00015 0.00003 -0.00018 0.00000 127 2S 0.00162 0.00185 0.00027 -0.00079 0.00034 128 3PX 0.00002 0.00008 -0.00004 -0.00002 -0.00004 129 3PY -0.00005 -0.00005 -0.00001 0.00005 -0.00003 130 3PZ -0.00016 -0.00014 0.00000 0.00012 0.00000 131 15 H 1S -0.00007 -0.00015 -0.00004 -0.00018 0.00005 132 2S 0.00161 0.00184 -0.00036 -0.00076 -0.00024 133 3PX 0.00002 0.00008 0.00003 -0.00002 0.00004 134 3PY 0.00005 0.00005 -0.00001 -0.00005 -0.00003 135 3PZ 0.00016 0.00014 -0.00001 -0.00012 0.00001 136 16 H 1S -0.00013 -0.00010 -0.00014 -0.00005 -0.00005 137 2S 0.00079 -0.00011 0.00085 0.00112 -0.00149 138 3PX -0.00001 0.00004 0.00009 0.00008 -0.00006 139 3PY 0.00001 0.00004 0.00014 0.00006 -0.00012 140 3PZ 0.00002 0.00003 0.00006 0.00006 -0.00005 141 17 H 1S -0.00013 0.00010 -0.00015 -0.00005 0.00005 142 2S 0.00078 0.00011 0.00084 0.00110 0.00151 143 3PX 0.00001 0.00004 -0.00009 -0.00008 -0.00006 144 3PY 0.00001 -0.00004 0.00014 0.00006 0.00012 145 3PZ -0.00002 0.00003 -0.00006 -0.00006 -0.00005 146 18 H 1S -0.00024 -0.00006 0.00005 0.00001 0.00004 147 2S 0.00054 -0.00045 -0.00170 0.00106 -0.00108 148 3PX -0.00002 -0.00004 -0.00007 0.00008 -0.00001 149 3PY 0.00000 -0.00007 -0.00011 0.00002 0.00000 150 3PZ 0.00000 0.00002 0.00008 -0.00010 0.00014 6 7 8 9 10 O O O O O Eigenvalues -- -10.17305 -0.81790 -0.72872 -0.72751 -0.60802 1 1 C 1S -0.42724 -0.08865 -0.10707 -0.05924 -0.09023 2 2S -0.02218 0.16650 0.20528 0.11312 0.17992 3 2PX -0.00004 0.01766 0.03685 -0.06603 -0.06867 4 2PY 0.00008 -0.03293 0.01813 -0.03703 0.01043 5 2PZ -0.00010 -0.02165 -0.01896 -0.00034 0.06185 6 3S 0.01573 0.12351 0.17333 0.09890 0.17791 7 3PX 0.00201 0.00313 0.00753 -0.01126 -0.01551 8 3PY -0.00270 -0.00755 0.00170 -0.00911 -0.00288 9 3PZ -0.00152 -0.00375 -0.00384 -0.00044 0.01776 10 4XX 0.00349 0.00022 0.00025 -0.00498 -0.00812 11 4YY 0.00347 -0.00164 -0.00737 0.00269 -0.00197 12 4ZZ 0.00353 -0.00470 -0.00415 -0.00396 -0.00396 13 4XY 0.00008 0.00218 0.00031 0.00560 -0.00095 14 4XZ -0.00002 -0.00240 -0.00404 0.00382 0.00550 15 4YZ 0.00007 0.00207 -0.00022 0.00223 -0.00099 16 2 C 1S 0.20066 -0.08600 -0.00067 -0.12400 0.00007 17 2S 0.01040 0.16195 0.00129 0.23865 -0.00014 18 2PX -0.00019 0.04257 0.00005 0.00818 0.00005 19 2PY 0.00000 -0.00002 0.08286 -0.00046 0.11286 20 2PZ 0.00000 0.00002 0.01774 -0.00008 0.06356 21 3S -0.01131 0.11668 0.00107 0.19833 -0.00013 22 3PX -0.00273 0.00797 0.00001 0.00191 0.00002 23 3PY 0.00011 0.00000 0.01533 -0.00009 0.03103 24 3PZ 0.00005 0.00001 0.00355 -0.00001 0.02001 25 4XX -0.00166 -0.00078 -0.00003 -0.00540 0.00000 26 4YY -0.00157 0.00113 -0.00001 -0.00107 0.00000 27 4ZZ -0.00171 -0.00607 -0.00003 -0.00619 0.00000 28 4XY -0.00002 0.00000 0.00928 -0.00005 0.00824 29 4XZ 0.00000 0.00000 0.00227 -0.00001 0.00361 30 4YZ 0.00006 0.00266 0.00002 0.00228 0.00000 31 3 C 1S -0.51934 -0.08869 0.10637 -0.06039 0.09020 32 2S -0.02680 0.16657 -0.20395 0.11533 -0.17985 33 2PX -0.00004 0.01768 -0.03751 -0.06563 0.06874 34 2PY -0.00007 0.03294 0.01848 0.03685 0.01035 35 2PZ 0.00010 0.02168 -0.01898 0.00053 0.06192 36 3S 0.01778 0.12354 -0.17218 0.10078 -0.17787 37 3PX 0.00223 0.00313 -0.00764 -0.01118 0.01552 38 3PY 0.00269 0.00755 0.00178 0.00910 -0.00290 39 3PZ 0.00170 0.00375 -0.00384 0.00048 0.01776 40 4XX 0.00429 0.00022 -0.00030 -0.00498 0.00811 41 4YY 0.00428 -0.00164 0.00740 0.00261 0.00196 42 4ZZ 0.00432 -0.00470 0.00410 -0.00401 0.00397 43 4XY -0.00009 -0.00217 0.00025 -0.00560 -0.00094 44 4XZ 0.00001 0.00241 -0.00408 -0.00378 0.00551 45 4YZ 0.00008 0.00207 0.00024 0.00223 0.00099 46 4 C 1S 0.52369 -0.08870 0.10701 0.05924 -0.09025 47 2S 0.02703 0.16658 -0.20517 -0.11312 0.17996 48 2PX -0.00004 -0.01766 0.03681 -0.06606 0.06864 49 2PY 0.00007 0.03294 0.01809 -0.03702 -0.01041 50 2PZ 0.00010 -0.02170 0.01899 0.00036 0.06191 51 3S -0.01785 0.12358 -0.17324 -0.09891 0.17798 52 3PX 0.00222 -0.00313 0.00752 -0.01127 0.01549 53 3PY -0.00270 0.00756 0.00168 -0.00911 0.00289 54 3PZ 0.00170 -0.00375 0.00384 0.00045 0.01776 55 4XX -0.00433 0.00022 -0.00024 0.00498 -0.00811 56 4YY -0.00432 -0.00164 0.00737 -0.00268 -0.00197 57 4ZZ -0.00436 -0.00470 0.00414 0.00396 -0.00397 58 4XY -0.00009 0.00217 -0.00031 -0.00560 -0.00095 59 4XZ -0.00001 0.00241 -0.00404 0.00383 -0.00551 60 4YZ 0.00008 -0.00207 -0.00022 0.00224 0.00099 61 5 C 1S -0.20092 -0.08600 0.00068 0.12400 0.00008 62 2S -0.01042 0.16195 -0.00131 -0.23865 -0.00015 63 2PX -0.00019 -0.04257 0.00008 0.00818 -0.00009 64 2PY 0.00000 -0.00001 0.08286 -0.00044 -0.11286 65 2PZ 0.00000 0.00003 -0.01774 0.00008 0.06356 66 3S 0.01132 0.11668 -0.00108 -0.19833 -0.00017 67 3PX -0.00273 -0.00797 0.00002 0.00191 0.00000 68 3PY -0.00012 0.00000 0.01533 -0.00008 -0.03103 69 3PZ 0.00006 -0.00002 -0.00355 0.00003 0.02001 70 4XX 0.00167 -0.00078 0.00002 0.00540 0.00001 71 4YY 0.00157 0.00113 0.00002 0.00107 -0.00001 72 4ZZ 0.00171 -0.00607 0.00003 0.00619 0.00001 73 4XY -0.00002 0.00000 -0.00928 0.00005 0.00824 74 4XZ 0.00000 -0.00001 0.00227 -0.00001 -0.00361 75 4YZ 0.00006 -0.00266 0.00002 0.00228 -0.00001 76 6 C 1S 0.42410 -0.08864 -0.10643 0.06039 0.09017 77 2S 0.02202 0.16649 0.20406 -0.11533 -0.17981 78 2PX -0.00004 -0.01769 -0.03755 -0.06560 -0.06877 79 2PY -0.00008 -0.03293 0.01852 0.03685 -0.01036 80 2PZ -0.00010 0.02163 0.01894 -0.00050 0.06185 81 3S -0.01568 0.12347 0.17227 -0.10077 -0.17779 82 3PX 0.00201 -0.00313 -0.00765 -0.01117 -0.01554 83 3PY 0.00268 -0.00754 0.00179 0.00910 0.00288 84 3PZ -0.00153 0.00374 0.00383 -0.00047 0.01776 85 4XX -0.00346 0.00022 0.00030 0.00498 0.00811 86 4YY -0.00344 -0.00163 -0.00740 -0.00261 0.00196 87 4ZZ -0.00350 -0.00470 -0.00411 0.00401 0.00396 88 4XY 0.00008 -0.00217 -0.00025 0.00560 -0.00094 89 4XZ 0.00001 -0.00241 -0.00408 -0.00377 -0.00551 90 4YZ 0.00007 -0.00206 0.00025 0.00222 -0.00099 91 7 H 1S -0.00006 0.04142 -0.06953 0.04038 -0.08422 92 2S -0.00110 0.00820 -0.02149 0.01305 -0.04047 93 3PX 0.00008 0.00246 -0.00391 0.00124 -0.00241 94 3PY 0.00013 0.00406 -0.00556 0.00381 -0.00583 95 3PZ -0.00012 -0.00064 0.00097 -0.00067 0.00218 96 8 H 1S 0.00026 0.04231 -0.00174 0.07953 0.01001 97 2S 0.00052 0.00822 -0.00138 0.02336 0.00502 98 3PX -0.00001 0.00318 -0.00021 0.00469 0.00067 99 3PY 0.00001 0.00103 0.00102 0.00183 0.00198 100 3PZ 0.00005 -0.00353 0.00030 -0.00593 0.00052 101 9 H 1S 0.00025 0.04230 0.00260 0.07950 -0.01014 102 2S 0.00058 0.00823 0.00164 0.02335 -0.00507 103 3PX 0.00000 0.00318 0.00026 0.00469 -0.00067 104 3PY -0.00001 -0.00103 0.00100 -0.00185 0.00199 105 3PZ -0.00005 0.00353 0.00037 0.00593 0.00052 106 10 H 1S 0.00038 0.04709 0.06432 -0.03354 -0.09139 107 2S 0.00137 0.00893 0.01671 -0.00803 -0.04259 108 3PX -0.00007 0.00061 0.00086 -0.00181 -0.00231 109 3PY -0.00011 -0.00043 0.00065 0.00017 -0.00002 110 3PZ -0.00010 0.00508 0.00641 -0.00331 -0.00640 111 11 H 1S -0.00038 0.04710 0.06466 0.03284 0.09144 112 2S -0.00138 0.00893 0.01679 0.00785 0.04262 113 3PX -0.00007 -0.00061 -0.00088 -0.00180 -0.00231 114 3PY 0.00011 -0.00042 0.00066 -0.00017 0.00003 115 3PZ -0.00010 -0.00508 -0.00645 -0.00324 -0.00641 116 12 H 1S 0.00038 0.04713 -0.06461 -0.03282 0.09145 117 2S 0.00162 0.00893 -0.01677 -0.00784 0.04262 118 3PX -0.00008 0.00061 -0.00088 -0.00181 0.00232 119 3PY 0.00011 0.00042 0.00067 -0.00017 -0.00004 120 3PZ 0.00013 -0.00509 0.00644 0.00324 -0.00641 121 13 H 1S 0.00006 0.04142 -0.06996 -0.03963 0.08427 122 2S 0.00110 0.00821 -0.02163 -0.01282 0.04050 123 3PX 0.00008 -0.00246 0.00392 0.00120 -0.00242 124 3PY -0.00013 0.00406 -0.00561 -0.00375 0.00583 125 3PZ -0.00012 0.00063 -0.00097 -0.00065 0.00218 126 14 H 1S -0.00026 0.04231 -0.00261 -0.07951 -0.01016 127 2S -0.00052 0.00822 -0.00164 -0.02334 -0.00509 128 3PX -0.00001 -0.00317 0.00026 0.00468 0.00067 129 3PY -0.00001 0.00103 0.00100 -0.00185 -0.00199 130 3PZ 0.00005 0.00354 -0.00037 -0.00593 0.00051 131 15 H 1S -0.00025 0.04229 0.00173 -0.07953 0.00999 132 2S -0.00058 0.00823 0.00138 -0.02337 0.00500 133 3PX 0.00000 -0.00319 -0.00021 0.00471 -0.00067 134 3PY 0.00001 -0.00103 0.00102 0.00183 -0.00198 135 3PZ -0.00005 -0.00352 -0.00030 0.00592 0.00053 136 16 H 1S 0.00005 0.04140 0.06958 -0.04038 -0.08417 137 2S 0.00083 0.00820 0.02150 -0.01305 -0.04045 138 3PX 0.00007 -0.00246 -0.00391 0.00125 0.00241 139 3PY 0.00010 -0.00405 -0.00556 0.00381 0.00582 140 3PZ 0.00011 -0.00064 -0.00098 0.00067 0.00219 141 17 H 1S -0.00005 0.04141 0.07001 0.03962 0.08423 142 2S -0.00083 0.00820 0.02164 0.01281 0.04048 143 3PX 0.00007 0.00246 0.00392 0.00120 0.00241 144 3PY -0.00011 -0.00406 -0.00561 -0.00375 -0.00583 145 3PZ 0.00012 0.00064 0.00098 0.00066 0.00218 146 18 H 1S -0.00038 0.04712 -0.06427 0.03351 -0.09140 147 2S -0.00160 0.00893 -0.01669 0.00802 -0.04260 148 3PX -0.00008 -0.00061 0.00086 -0.00182 0.00232 149 3PY -0.00011 0.00042 0.00066 0.00016 0.00003 150 3PZ 0.00013 0.00509 -0.00641 0.00331 -0.00640 11 12 13 14 15 O O O O O Eigenvalues -- -0.59989 -0.51851 -0.47433 -0.46975 -0.42578 1 1 C 1S 0.05151 -0.06785 0.01264 0.00326 -0.00287 2 2S -0.10349 0.14090 -0.02788 -0.00799 0.00450 3 2PX -0.08829 -0.01122 0.09704 0.08238 -0.06512 4 2PY -0.07966 0.06221 -0.03776 -0.18274 -0.06317 5 2PZ 0.00246 0.10566 0.14839 -0.02696 0.12862 6 3S -0.10033 0.14581 -0.02439 -0.00125 0.01641 7 3PX -0.02621 -0.00573 0.04379 0.03666 -0.02994 8 3PY -0.02267 0.02603 -0.02162 -0.08004 -0.02553 9 3PZ -0.00119 0.03957 0.05594 -0.00539 0.06001 10 4XX 0.00191 -0.00809 0.00236 -0.00232 -0.00443 11 4YY 0.00670 -0.00291 -0.00238 -0.00001 0.00080 12 4ZZ -0.00036 -0.00021 0.00243 0.00004 0.00368 13 4XY 0.00566 -0.00675 0.00219 -0.00037 0.00287 14 4XZ 0.00491 0.00481 0.00011 -0.00237 -0.00139 15 4YZ 0.00279 -0.00114 -0.00304 0.00574 -0.00266 16 2 C 1S -0.10781 0.06135 0.00007 -0.00028 0.00001 17 2S 0.21691 -0.12643 -0.00014 0.00254 -0.00003 18 2PX -0.07998 0.08810 0.00012 0.17991 -0.00010 19 2PY 0.00014 0.00017 -0.13067 0.00001 -0.01239 20 2PZ 0.00003 -0.00008 0.13878 0.00007 0.25700 21 3S 0.20941 -0.13086 -0.00013 -0.00492 -0.00003 22 3PX -0.02494 0.02942 0.00005 0.06699 -0.00002 23 3PY 0.00004 0.00006 -0.05187 0.00001 -0.00947 24 3PZ 0.00001 -0.00005 0.06031 0.00003 0.10540 25 4XX -0.00555 0.00144 0.00000 0.00672 0.00000 26 4YY -0.00951 0.01042 0.00001 -0.00327 0.00000 27 4ZZ -0.00093 0.00004 0.00000 -0.00557 0.00000 28 4XY 0.00001 0.00001 -0.00186 0.00000 0.00424 29 4XZ 0.00000 0.00000 -0.00295 0.00000 -0.00740 30 4YZ -0.00242 0.00737 0.00001 0.00205 -0.00001 31 3 C 1S 0.05168 -0.06777 -0.01278 0.00328 0.00289 32 2S -0.10383 0.14073 0.02817 -0.00802 -0.00452 33 2PX -0.08813 -0.01088 -0.09723 0.08254 0.06493 34 2PY 0.07968 -0.06214 -0.03774 0.18278 -0.06341 35 2PZ -0.00249 -0.10597 0.14787 0.02699 0.12896 36 3S -0.10066 0.14566 0.02468 -0.00130 -0.01651 37 3PX -0.02615 -0.00557 -0.04388 0.03672 0.02984 38 3PY 0.02268 -0.02596 -0.02165 0.08005 -0.02565 39 3PZ 0.00119 -0.03967 0.05571 0.00540 0.06016 40 4XX 0.00192 -0.00806 -0.00238 -0.00233 0.00443 41 4YY 0.00671 -0.00292 0.00237 -0.00002 -0.00079 42 4ZZ -0.00037 -0.00022 -0.00243 0.00005 -0.00367 43 4XY -0.00566 0.00675 0.00221 0.00037 0.00287 44 4XZ -0.00490 -0.00482 0.00010 0.00237 -0.00137 45 4YZ 0.00278 -0.00114 0.00305 0.00574 0.00266 46 4 C 1S 0.05156 0.06779 0.01280 0.00328 0.00288 47 2S -0.10358 -0.14078 -0.02821 -0.00802 -0.00451 48 2PX 0.08828 -0.01087 -0.09708 -0.08249 -0.06517 49 2PY 0.07961 0.06208 0.03801 0.18281 -0.06344 50 2PZ 0.00244 -0.10608 0.14790 -0.02711 -0.12856 51 3S -0.10043 -0.14570 -0.02470 -0.00128 -0.01647 52 3PX 0.02620 -0.00557 -0.04382 -0.03671 -0.02996 53 3PY 0.02265 0.02596 0.02177 0.08008 -0.02567 54 3PZ -0.00120 -0.03972 0.05572 -0.00544 -0.05999 55 4XX 0.00192 0.00807 0.00239 -0.00233 0.00442 56 4YY 0.00670 0.00291 -0.00236 -0.00003 -0.00080 57 4ZZ -0.00037 0.00022 0.00242 0.00006 -0.00366 58 4XY 0.00566 0.00675 0.00221 -0.00037 -0.00287 59 4XZ -0.00492 0.00481 -0.00010 0.00236 -0.00138 60 4YZ -0.00279 -0.00115 0.00306 -0.00574 -0.00266 61 5 C 1S -0.10781 -0.06135 -0.00010 -0.00028 0.00001 62 2S 0.21691 0.12643 0.00022 0.00254 -0.00002 63 2PX 0.07998 0.08810 0.00032 -0.17991 -0.00008 64 2PY -0.00011 -0.00030 0.13067 0.00012 -0.01239 65 2PZ -0.00006 -0.00033 0.13878 -0.00011 -0.25700 66 3S 0.20941 0.13086 0.00019 -0.00492 0.00001 67 3PX 0.02494 0.02941 0.00016 -0.06699 -0.00003 68 3PY -0.00003 -0.00010 0.05187 0.00005 -0.00947 69 3PZ -0.00002 -0.00014 0.06031 -0.00007 -0.10540 70 4XX -0.00555 -0.00144 0.00002 0.00672 -0.00003 71 4YY -0.00951 -0.01042 -0.00002 -0.00327 0.00000 72 4ZZ -0.00093 -0.00004 -0.00002 -0.00557 0.00004 73 4XY 0.00000 0.00000 -0.00186 -0.00001 -0.00424 74 4XZ 0.00001 0.00001 0.00295 -0.00003 -0.00740 75 4YZ 0.00242 0.00737 0.00001 -0.00205 0.00001 76 6 C 1S 0.05164 0.06783 -0.01263 0.00326 -0.00288 77 2S -0.10374 -0.14085 0.02784 -0.00798 0.00451 78 2PX 0.08813 -0.01124 0.09718 -0.08242 0.06488 79 2PY -0.07972 -0.06227 0.03749 -0.18271 -0.06315 80 2PZ -0.00251 0.10556 0.14835 0.02685 -0.12902 81 3S -0.10057 -0.14576 0.02437 -0.00127 0.01645 82 3PX 0.02615 -0.00573 0.04385 -0.03667 0.02983 83 3PY -0.02269 -0.02603 0.02150 -0.08001 -0.02551 84 3PZ 0.00118 0.03953 0.05593 0.00535 -0.06017 85 4XX 0.00191 0.00808 -0.00236 -0.00232 -0.00443 86 4YY 0.00671 0.00292 0.00238 0.00000 0.00079 87 4ZZ -0.00036 0.00021 -0.00244 0.00003 0.00369 88 4XY -0.00566 -0.00675 0.00219 0.00038 -0.00287 89 4XZ 0.00489 -0.00482 -0.00011 -0.00237 -0.00139 90 4YZ -0.00278 -0.00113 -0.00303 -0.00574 0.00266 91 7 H 1S -0.05046 0.08001 0.07172 -0.11000 0.02466 92 2S -0.02351 0.04241 0.04819 -0.07725 0.02282 93 3PX -0.00365 0.00270 0.00048 -0.00221 0.00149 94 3PY -0.00218 0.00383 0.00339 -0.00299 0.00009 95 3PZ 0.00061 -0.00293 0.00216 0.00128 0.00227 96 8 H 1S 0.10511 -0.08089 0.07655 -0.06014 0.12193 97 2S 0.04699 -0.04762 0.05633 -0.04606 0.10216 98 3PX 0.00393 -0.00214 0.00340 0.00063 0.00463 99 3PY 0.00212 -0.00105 -0.00149 -0.00070 0.00161 100 3PZ -0.00657 0.00465 -0.00099 0.00289 -0.00040 101 9 H 1S 0.10512 -0.08078 -0.07676 -0.06018 -0.12190 102 2S 0.04700 -0.04756 -0.05647 -0.04609 -0.10211 103 3PX 0.00393 -0.00213 -0.00341 0.00063 -0.00463 104 3PY -0.00212 0.00105 -0.00149 0.00071 0.00161 105 3PZ 0.00657 -0.00465 -0.00101 -0.00289 -0.00040 106 10 H 1S -0.04538 -0.11014 -0.08297 -0.00822 0.06881 107 2S -0.01847 -0.06276 -0.06814 -0.01040 0.04696 108 3PX 0.00037 -0.00130 0.00134 -0.00153 0.00327 109 3PY -0.00123 -0.00120 0.00150 -0.00322 -0.00152 110 3PZ -0.00374 -0.00623 -0.00243 -0.00019 0.00155 111 11 H 1S -0.04529 0.11018 0.08298 -0.00818 0.06858 112 2S -0.01844 0.06277 0.06816 -0.01038 0.04678 113 3PX -0.00037 -0.00130 0.00134 0.00152 -0.00327 114 3PY -0.00123 0.00121 -0.00150 -0.00322 -0.00152 115 3PZ 0.00373 -0.00624 -0.00243 0.00018 -0.00154 116 12 H 1S -0.04532 -0.11033 0.08265 -0.00809 -0.06851 117 2S -0.01845 -0.06289 0.06796 -0.01033 -0.04669 118 3PX 0.00037 -0.00130 -0.00134 -0.00153 -0.00328 119 3PY 0.00124 0.00121 0.00150 0.00322 -0.00152 120 3PZ 0.00373 0.00624 -0.00241 0.00017 0.00154 121 13 H 1S -0.05033 -0.08005 -0.07174 -0.11002 0.02452 122 2S -0.02345 -0.04242 -0.04820 -0.07726 0.02270 123 3PX 0.00365 0.00270 0.00048 0.00221 -0.00149 124 3PY -0.00217 -0.00383 -0.00339 -0.00300 0.00008 125 3PZ -0.00061 -0.00293 0.00216 -0.00127 -0.00226 126 14 H 1S 0.10509 0.08094 -0.07657 -0.05999 0.12202 127 2S 0.04698 0.04766 -0.05636 -0.04596 0.10222 128 3PX -0.00392 -0.00213 0.00340 -0.00064 -0.00463 129 3PY 0.00213 0.00105 0.00149 -0.00070 0.00162 130 3PZ 0.00657 0.00466 -0.00100 -0.00289 0.00041 131 15 H 1S 0.10514 0.08073 0.07674 -0.06033 -0.12180 132 2S 0.04701 0.04752 0.05645 -0.04619 -0.10204 133 3PX -0.00395 -0.00214 -0.00341 -0.00062 0.00464 134 3PY -0.00212 -0.00105 0.00149 0.00071 0.00160 135 3PZ -0.00656 -0.00465 -0.00100 0.00290 0.00039 136 16 H 1S -0.05044 -0.08016 0.07160 -0.10988 -0.02465 137 2S -0.02349 -0.04248 0.04815 -0.07717 -0.02282 138 3PX 0.00365 0.00270 -0.00047 0.00221 0.00149 139 3PY 0.00218 0.00383 -0.00339 0.00299 0.00010 140 3PZ 0.00062 0.00294 0.00216 0.00128 -0.00227 141 17 H 1S -0.05030 0.08019 -0.07163 -0.10990 -0.02452 142 2S -0.02344 0.04249 -0.04816 -0.07718 -0.02271 143 3PX -0.00365 0.00270 -0.00048 -0.00221 -0.00149 144 3PY 0.00217 -0.00384 0.00339 0.00299 0.00009 145 3PZ -0.00061 0.00293 0.00216 -0.00128 0.00226 146 18 H 1S -0.04542 0.11029 -0.08264 -0.00813 -0.06874 147 2S -0.01848 0.06288 -0.06794 -0.01035 -0.04687 148 3PX -0.00036 -0.00130 -0.00134 0.00153 0.00328 149 3PY 0.00123 -0.00121 -0.00149 0.00322 -0.00152 150 3PZ -0.00374 0.00624 -0.00241 -0.00018 -0.00155 16 17 18 19 20 O O O O O Eigenvalues -- -0.39459 -0.36927 -0.36163 -0.35774 -0.35039 1 1 C 1S 0.01651 -0.02052 -0.01182 -0.00717 0.00669 2 2S -0.03338 0.04269 0.02993 0.01652 -0.01522 3 2PX 0.11084 0.21787 0.00292 -0.14199 -0.05967 4 2PY -0.05730 -0.14816 -0.18398 -0.17550 -0.03533 5 2PZ 0.17426 -0.03187 -0.00979 -0.02708 0.23415 6 3S -0.05707 0.08882 0.02199 0.02537 -0.02627 7 3PX 0.04567 0.07427 0.00725 -0.07401 -0.03385 8 3PY -0.01497 -0.06652 -0.05537 -0.08082 -0.01668 9 3PZ 0.08632 -0.02287 -0.00394 -0.02061 0.10372 10 4XX 0.00546 0.00182 -0.00624 0.00369 -0.00872 11 4YY -0.00727 -0.01100 0.00349 -0.00132 -0.00400 12 4ZZ 0.00572 0.00533 0.00098 -0.00346 0.01579 13 4XY 0.00613 0.00310 0.01132 0.00303 0.00022 14 4XZ 0.00298 -0.00657 0.00017 0.00538 0.00380 15 4YZ 0.00021 0.00345 0.00313 0.00512 -0.00048 16 2 C 1S -0.01595 -0.00002 -0.02726 0.00007 0.01231 17 2S 0.03067 0.00004 0.05560 -0.00015 -0.02601 18 2PX -0.12071 0.00006 0.28326 -0.00031 -0.01525 19 2PY 0.00004 -0.02418 0.00035 0.28965 -0.00103 20 2PZ 0.00018 -0.00143 0.00028 -0.01745 -0.00061 21 3S 0.06188 0.00009 0.12645 -0.00031 -0.04937 22 3PX -0.04816 0.00002 0.14496 -0.00012 0.00717 23 3PY 0.00004 -0.04483 0.00016 0.12658 -0.00044 24 3PZ 0.00008 -0.01791 0.00013 -0.00814 -0.00026 25 4XX 0.00245 0.00000 0.00057 -0.00001 -0.00276 26 4YY -0.01229 -0.00001 0.00210 -0.00001 -0.00324 27 4ZZ 0.00807 0.00000 -0.00816 0.00003 0.00765 28 4XY 0.00000 0.00782 0.00001 0.00706 -0.00004 29 4XZ -0.00001 0.00017 0.00000 0.00853 0.00000 30 4YZ 0.00181 0.00001 0.00723 0.00002 0.00816 31 3 C 1S 0.01649 0.02051 -0.01182 0.00721 0.00667 32 2S -0.03335 -0.04266 0.02992 -0.01663 -0.01516 33 2PX 0.11125 -0.21772 0.00357 0.14151 -0.06084 34 2PY 0.05728 -0.14790 0.18355 -0.17572 0.03672 35 2PZ -0.17399 -0.03207 0.00961 -0.02857 -0.23378 36 3S -0.05702 -0.08882 0.02204 -0.02547 -0.02625 37 3PX 0.04584 -0.07419 0.00761 0.07373 -0.03456 38 3PY 0.01501 -0.06646 0.05519 -0.08088 0.01734 39 3PZ -0.08618 -0.02297 0.00384 -0.02128 -0.10353 40 4XX 0.00547 -0.00181 -0.00626 -0.00374 -0.00869 41 4YY -0.00728 0.01099 0.00348 0.00129 -0.00398 42 4ZZ 0.00571 -0.00534 0.00100 0.00356 0.01574 43 4XY -0.00612 0.00309 -0.01131 0.00307 -0.00026 44 4XZ -0.00298 -0.00656 -0.00017 0.00535 -0.00384 45 4YZ 0.00021 -0.00345 0.00311 -0.00513 -0.00047 46 4 C 1S -0.01650 0.02050 0.01184 0.00717 0.00665 47 2S 0.03336 -0.04266 -0.02995 -0.01655 -0.01513 48 2PX 0.11104 0.21778 0.00307 -0.14144 0.06050 49 2PY -0.05725 -0.14804 -0.18398 -0.17519 0.03648 50 2PZ -0.17419 0.03199 0.00964 0.02848 0.23419 51 3S 0.05702 -0.08871 -0.02212 -0.02538 -0.02610 52 3PX 0.04576 0.07420 0.00734 -0.07371 0.03433 53 3PY -0.01500 -0.06641 -0.05538 -0.08065 0.01720 54 3PZ -0.08632 0.02292 0.00386 0.02123 0.10368 55 4XX -0.00547 -0.00181 0.00625 -0.00376 -0.00870 56 4YY 0.00727 0.01101 -0.00347 0.00132 -0.00400 57 4ZZ -0.00572 -0.00536 -0.00100 0.00354 0.01577 58 4XY -0.00611 -0.00310 -0.01132 -0.00304 0.00022 59 4XZ 0.00299 -0.00655 0.00019 0.00536 -0.00387 60 4YZ 0.00018 0.00343 0.00313 0.00513 0.00047 61 5 C 1S 0.01595 0.00000 0.02726 0.00001 0.01231 62 2S -0.03067 0.00002 -0.05560 -0.00001 -0.02601 63 2PX -0.12071 -0.00014 0.28326 -0.00028 0.01525 64 2PY -0.00029 -0.02418 0.00014 0.28965 -0.00060 65 2PZ -0.00017 0.00143 0.00014 0.01745 -0.00078 66 3S -0.06188 -0.00007 -0.12645 -0.00006 -0.04937 67 3PX -0.04816 0.00000 0.14496 -0.00019 -0.00717 68 3PY -0.00013 -0.04483 -0.00001 0.12658 -0.00022 69 3PZ -0.00006 0.01791 0.00001 0.00814 -0.00032 70 4XX -0.00245 -0.00001 -0.00057 0.00000 -0.00276 71 4YY 0.01229 0.00001 -0.00210 0.00002 -0.00324 72 4ZZ -0.00807 0.00000 0.00816 -0.00002 0.00765 73 4XY 0.00002 -0.00782 0.00001 -0.00706 -0.00001 74 4XZ -0.00003 0.00017 0.00006 0.00853 -0.00006 75 4YZ 0.00181 -0.00001 0.00723 -0.00004 -0.00816 76 6 C 1S -0.01650 -0.02053 0.01181 -0.00720 0.00671 77 2S 0.03336 0.04269 -0.02990 0.01660 -0.01525 78 2PX 0.11104 -0.21782 0.00341 0.14207 0.06000 79 2PY 0.05734 -0.14802 0.18354 -0.17602 -0.03557 80 2PZ 0.17405 0.03195 -0.00976 0.02717 -0.23375 81 3S 0.05707 0.08892 -0.02191 0.02547 -0.02642 82 3PX 0.04575 -0.07426 0.00752 0.07403 0.03408 83 3PY 0.01499 -0.06657 0.05518 -0.08105 -0.01682 84 3PZ 0.08618 0.02291 -0.00392 0.02066 -0.10357 85 4XX -0.00547 0.00182 0.00625 0.00368 -0.00872 86 4YY 0.00728 -0.01098 -0.00350 -0.00129 -0.00398 87 4ZZ -0.00571 0.00532 -0.00097 -0.00348 0.01577 88 4XY 0.00614 -0.00309 0.01130 -0.00307 -0.00025 89 4XZ -0.00297 -0.00658 -0.00014 0.00536 0.00377 90 4YZ 0.00024 -0.00346 0.00312 -0.00513 0.00047 91 7 H 1S -0.10558 0.13549 -0.09472 0.04087 -0.03798 92 2S -0.09194 0.14183 -0.10220 0.04364 -0.03956 93 3PX -0.00121 -0.00036 -0.00143 0.00502 -0.00188 94 3PY -0.00364 0.00344 -0.00131 -0.00194 -0.00088 95 3PZ -0.00221 -0.00156 0.00122 -0.00072 -0.00423 96 8 H 1S 0.06285 0.00500 -0.08662 -0.05640 -0.00439 97 2S 0.04787 0.00893 -0.08919 -0.05446 0.01088 98 3PX -0.00044 0.00005 0.00233 -0.00168 -0.00004 99 3PY 0.00208 -0.00098 -0.00066 0.00492 0.00129 100 3PZ -0.00254 -0.00011 0.00371 0.00190 0.00104 101 9 H 1S 0.06268 -0.00501 -0.08678 0.05653 -0.00408 102 2S 0.04771 -0.00896 -0.08934 0.05470 0.01118 103 3PX -0.00044 -0.00005 0.00233 0.00167 -0.00003 104 3PY -0.00208 -0.00098 0.00068 0.00491 -0.00133 105 3PZ 0.00254 -0.00011 -0.00371 0.00190 -0.00105 106 10 H 1S -0.10400 0.03001 -0.00842 -0.02611 0.15404 107 2S -0.08658 0.02255 -0.00346 -0.02086 0.16593 108 3PX 0.00156 -0.00381 -0.00013 0.00156 0.00280 109 3PY 0.00077 -0.00265 0.00360 -0.00307 -0.00147 110 3PZ -0.00262 0.00204 -0.00067 -0.00075 0.00265 111 11 H 1S 0.10411 0.03015 0.00848 -0.02595 0.15443 112 2S 0.08663 0.02267 0.00352 -0.02072 0.16628 113 3PX 0.00156 0.00381 -0.00014 -0.00156 -0.00279 114 3PY -0.00076 -0.00265 -0.00361 -0.00307 -0.00146 115 3PZ -0.00262 -0.00205 -0.00068 0.00074 -0.00266 116 12 H 1S -0.10418 -0.03030 -0.00876 0.02680 0.15438 117 2S -0.08665 -0.02281 -0.00376 0.02159 0.16626 118 3PX 0.00155 0.00381 -0.00014 -0.00153 0.00281 119 3PY -0.00075 -0.00265 -0.00361 -0.00306 0.00147 120 3PZ 0.00263 0.00206 0.00069 -0.00076 -0.00266 121 13 H 1S 0.10543 0.13561 0.09483 0.04074 -0.03788 122 2S 0.09180 0.14197 0.10233 0.04350 -0.03947 123 3PX -0.00121 0.00036 -0.00144 -0.00502 0.00187 124 3PY 0.00364 0.00344 0.00131 -0.00194 -0.00088 125 3PZ -0.00222 0.00155 0.00122 0.00072 0.00424 126 14 H 1S -0.06253 0.00496 0.08633 -0.05670 -0.00370 127 2S -0.04758 0.00888 0.08889 -0.05475 0.01159 128 3PX -0.00045 -0.00005 0.00235 0.00167 0.00002 129 3PY -0.00209 -0.00097 0.00067 0.00492 0.00131 130 3PZ -0.00254 0.00011 0.00370 -0.00191 -0.00104 131 15 H 1S -0.06300 -0.00506 0.08707 0.05622 -0.00477 132 2S -0.04801 -0.00901 0.08964 0.05441 0.01047 133 3PX -0.00042 0.00005 0.00231 -0.00168 0.00005 134 3PY 0.00208 -0.00098 -0.00067 0.00492 -0.00132 135 3PZ 0.00254 0.00011 -0.00371 -0.00188 0.00105 136 16 H 1S 0.10571 -0.13552 0.09462 -0.04098 -0.03787 137 2S 0.09207 -0.14185 0.10210 -0.04375 -0.03940 138 3PX -0.00122 -0.00036 -0.00143 0.00503 0.00185 139 3PY -0.00364 0.00343 -0.00131 -0.00194 0.00090 140 3PZ 0.00220 0.00157 -0.00123 0.00070 -0.00423 141 17 H 1S -0.10556 -0.13565 -0.09473 -0.04085 -0.03776 142 2S -0.09193 -0.14199 -0.10223 -0.04361 -0.03930 143 3PX -0.00122 0.00036 -0.00144 -0.00503 -0.00185 144 3PY 0.00364 0.00344 0.00131 -0.00194 0.00090 145 3PZ 0.00221 -0.00156 -0.00123 -0.00070 0.00424 146 18 H 1S 0.10407 -0.03016 0.00871 0.02695 0.15399 147 2S 0.08661 -0.02270 0.00371 0.02173 0.16591 148 3PX 0.00156 -0.00381 -0.00013 0.00153 -0.00281 149 3PY 0.00076 -0.00265 0.00360 -0.00307 0.00148 150 3PZ 0.00263 -0.00205 0.00069 0.00076 0.00265 21 22 23 24 25 O O O O V Eigenvalues -- -0.34277 -0.29303 -0.29204 -0.29197 0.08000 1 1 C 1S 0.00398 -0.00832 -0.00127 -0.01086 -0.05632 2 2S -0.00418 0.01780 0.00595 0.02665 0.07734 3 2PX -0.08216 -0.00907 0.25276 -0.00553 -0.02139 4 2PY -0.06018 -0.21697 0.03252 -0.00900 0.05268 5 2PZ -0.10528 0.00579 -0.02965 -0.20606 0.07238 6 3S -0.03246 0.04348 -0.00844 0.04352 0.78779 7 3PX -0.06103 0.00481 0.12253 0.00210 -0.06062 8 3PY -0.03635 -0.10475 0.02487 -0.00012 0.12889 9 3PZ -0.03919 -0.00804 -0.02241 -0.08402 0.27360 10 4XX 0.00145 0.00204 0.00511 0.00908 -0.00093 11 4YY 0.00457 -0.00675 -0.01216 0.00642 -0.01079 12 4ZZ -0.00564 0.00203 0.00645 -0.01743 -0.00322 13 4XY 0.00505 0.01531 0.00270 0.00119 0.00677 14 4XZ -0.00666 0.00289 -0.00700 -0.00563 -0.00473 15 4YZ -0.00405 0.00168 -0.00264 -0.00267 0.00152 16 2 C 1S 0.00006 0.00013 0.01448 -0.00166 -0.03592 17 2S -0.00010 -0.00033 -0.03731 0.00428 0.05669 18 2PX -0.00026 -0.00198 -0.22414 0.02561 -0.11148 19 2PY 0.06052 0.25483 0.00048 0.02386 0.00007 20 2PZ 0.27638 -0.02741 0.02048 0.17703 0.00003 21 3S -0.00032 -0.00041 -0.04876 0.00566 0.50686 22 3PX -0.00013 -0.00081 -0.09259 0.01060 -0.34710 23 3PY 0.02252 0.12428 0.00146 0.02258 -0.00008 24 3PZ 0.11507 0.00623 0.00941 0.08277 0.00025 25 4XX 0.00000 0.00009 0.00944 -0.00108 -0.00469 26 4YY -0.00001 -0.00014 -0.01484 0.00169 0.00211 27 4ZZ 0.00002 0.00008 0.00851 -0.00098 -0.00668 28 4XY 0.00856 0.00757 0.00086 0.00811 0.00000 29 4XZ -0.01509 0.01177 -0.00171 -0.01400 0.00000 30 4YZ 0.00002 -0.00008 -0.00899 0.00102 0.00896 31 3 C 1S -0.00395 0.00834 0.00107 0.01091 -0.05627 32 2S 0.00407 -0.01777 0.00010 -0.02738 0.07728 33 2PX 0.08182 0.01356 0.24736 -0.05151 -0.02145 34 2PY -0.06032 -0.21752 -0.02991 -0.00192 -0.05260 35 2PZ -0.10638 0.00601 -0.01762 -0.20723 -0.07249 36 3S 0.03247 -0.04384 -0.01724 -0.04077 0.78698 37 3PX 0.06081 -0.00262 0.11904 -0.02965 -0.06065 38 3PY -0.03629 -0.10515 -0.02246 0.00523 -0.12886 39 3PZ -0.03964 -0.00775 0.00304 -0.08683 -0.27399 40 4XX -0.00148 -0.00196 0.00295 -0.00998 -0.00094 41 4YY -0.00459 0.00651 -0.01342 -0.00348 -0.01079 42 4ZZ 0.00570 -0.00188 0.01027 0.01550 -0.00319 43 4XY 0.00508 0.01526 -0.00265 0.00180 -0.00676 44 4XZ -0.00668 0.00300 0.00548 -0.00708 0.00472 45 4YZ 0.00405 -0.00171 -0.00195 0.00319 0.00152 46 4 C 1S 0.00396 -0.00832 0.00123 0.01089 -0.05630 47 2S -0.00410 0.01778 -0.00025 -0.02737 0.07731 48 2PX 0.08231 0.00893 -0.24756 0.05148 0.02139 49 2PY 0.06058 0.21688 -0.03387 -0.00148 -0.05249 50 2PZ -0.10530 0.00583 0.01751 0.20733 0.07246 51 3S -0.03248 0.04347 -0.01809 -0.04066 0.78747 52 3PX 0.06110 -0.00487 -0.11894 0.02959 0.06031 53 3PY 0.03642 0.10468 -0.02435 0.00543 -0.12826 54 3PZ -0.03915 -0.00805 -0.00287 0.08683 0.27388 55 4XX 0.00145 0.00204 0.00292 -0.00998 -0.00095 56 4YY 0.00457 -0.00678 -0.01329 -0.00350 -0.01080 57 4ZZ -0.00564 0.00206 0.01023 0.01551 -0.00319 58 4XY 0.00509 0.01530 0.00236 -0.00178 0.00676 59 4XZ 0.00665 -0.00291 0.00554 -0.00709 0.00471 60 4YZ 0.00402 -0.00166 0.00200 -0.00317 -0.00151 61 5 C 1S 0.00000 0.00015 0.01448 -0.00163 -0.03592 62 2S 0.00000 -0.00039 -0.03732 0.00421 0.05669 63 2PX -0.00025 0.00214 0.22415 -0.02554 0.11148 64 2PY -0.06052 -0.25483 0.00514 0.02331 0.00001 65 2PZ 0.27638 -0.02740 -0.01993 -0.17710 -0.00026 66 3S 0.00003 -0.00054 -0.04877 0.00551 0.50686 67 3PX -0.00020 0.00091 0.09259 -0.01057 0.34709 68 3PY -0.02253 -0.12428 0.00376 0.02231 -0.00028 69 3PZ 0.11507 0.00623 -0.00953 -0.08276 -0.00094 70 4XX 0.00004 0.00008 0.00943 -0.00111 -0.00469 71 4YY 0.00000 -0.00017 -0.01484 0.00169 0.00211 72 4ZZ -0.00004 0.00012 0.00852 -0.00092 -0.00668 73 4XY 0.00856 0.00757 -0.00100 -0.00809 0.00001 74 4XZ 0.01509 -0.01176 -0.00145 -0.01403 -0.00003 75 4YZ -0.00007 0.00010 0.00899 -0.00098 -0.00896 76 6 C 1S -0.00398 0.00835 -0.00143 -0.01083 -0.05628 77 2S 0.00415 -0.01779 0.00630 0.02658 0.07731 78 2PX -0.08169 -0.01369 -0.25257 0.00545 0.02145 79 2PY 0.05992 0.21761 0.02856 -0.00851 0.05279 80 2PZ -0.10637 0.00594 0.02952 0.20599 -0.07241 81 3S 0.03246 -0.04385 -0.00759 0.04343 0.78730 82 3PX -0.06075 0.00257 -0.12263 -0.00213 0.06096 83 3PY 0.03623 0.10522 0.02298 0.00012 0.12949 84 3PZ -0.03967 -0.00775 0.02258 0.08398 -0.27371 85 4XX -0.00149 -0.00197 0.00515 0.00907 -0.00093 86 4YY -0.00459 0.00649 -0.01229 0.00643 -0.01077 87 4ZZ 0.00570 -0.00185 0.00649 -0.01743 -0.00322 88 4XY 0.00504 0.01527 -0.00299 -0.00114 -0.00677 89 4XZ 0.00668 -0.00298 -0.00694 -0.00564 -0.00475 90 4YZ -0.00407 0.00173 0.00259 0.00270 -0.00153 91 7 H 1S -0.00145 0.13380 -0.08656 -0.02181 -0.03473 92 2S -0.00254 0.14768 -0.09845 -0.01699 -0.51383 93 3PX 0.00061 0.00338 0.00271 -0.00133 0.00090 94 3PY -0.00091 0.00052 -0.00335 -0.00068 0.00238 95 3PZ -0.00237 -0.00154 0.00068 -0.00414 -0.00225 96 8 H 1S 0.14299 -0.06405 0.10312 0.09733 -0.01400 97 2S 0.14350 -0.07654 0.12625 0.11116 -0.46192 98 3PX 0.00403 -0.00174 -0.00212 0.00289 -0.00213 99 3PY 0.00304 0.00384 0.00122 0.00089 0.00354 100 3PZ -0.00010 0.00164 -0.00355 0.00012 -0.00261 101 9 H 1S -0.14289 0.06568 0.07734 -0.11794 -0.01394 102 2S -0.14331 0.07855 0.09654 -0.13661 -0.46155 103 3PX -0.00403 0.00170 -0.00275 -0.00234 -0.00212 104 3PY 0.00303 0.00382 -0.00105 0.00115 -0.00354 105 3PZ -0.00010 0.00170 0.00346 -0.00068 0.00261 106 10 H 1S 0.08785 -0.01825 0.02356 -0.15121 0.00594 107 2S 0.08040 -0.02305 0.03785 -0.18101 -0.52919 108 3PX -0.00112 -0.00006 -0.00456 -0.00103 0.00363 109 3PY 0.00184 0.00453 -0.00026 -0.00121 0.00451 110 3PZ 0.00247 -0.00049 0.00122 -0.00267 0.00084 111 11 H 1S -0.08711 0.01914 0.02316 -0.15120 0.00596 112 2S -0.07964 0.02435 0.03737 -0.18097 -0.52896 113 3PX -0.00114 0.00002 0.00456 0.00103 -0.00362 114 3PY -0.00185 -0.00453 -0.00018 -0.00122 0.00451 115 3PZ 0.00245 -0.00052 -0.00121 0.00266 -0.00085 116 12 H 1S -0.08708 0.01938 0.05674 0.14194 0.00606 117 2S -0.07962 0.02461 0.07730 0.16779 -0.52858 118 3PX 0.00113 -0.00002 -0.00421 0.00204 0.00362 119 3PY 0.00186 0.00453 -0.00011 -0.00124 -0.00452 120 3PZ 0.00245 -0.00053 -0.00178 -0.00232 -0.00084 121 13 H 1S 0.00121 -0.13536 -0.08403 -0.02202 -0.03474 122 2S 0.00229 -0.14947 -0.09563 -0.01721 -0.51372 123 3PX 0.00063 0.00333 -0.00278 0.00134 -0.00090 124 3PY 0.00090 -0.00058 -0.00334 -0.00068 0.00239 125 3PZ -0.00235 -0.00156 -0.00065 0.00415 0.00224 126 14 H 1S -0.14319 0.06583 0.10165 0.09764 -0.01396 127 2S -0.14361 0.07871 0.12454 0.11155 -0.46188 128 3PX 0.00402 -0.00169 0.00217 -0.00289 0.00214 129 3PY -0.00304 -0.00382 0.00129 0.00088 0.00355 130 3PZ -0.00012 0.00171 0.00351 -0.00011 0.00261 131 15 H 1S 0.14269 -0.06388 0.07883 -0.11798 -0.01398 132 2S 0.14320 -0.07636 0.09829 -0.13662 -0.46159 133 3PX -0.00404 0.00174 0.00271 0.00235 0.00211 134 3PY -0.00304 -0.00385 -0.00098 0.00114 -0.00353 135 3PZ -0.00008 0.00163 -0.00350 0.00068 -0.00261 136 16 H 1S -0.00173 0.13373 -0.07945 0.04099 -0.03475 137 2S -0.00287 0.14759 -0.09214 0.03899 -0.51426 138 3PX -0.00060 -0.00338 -0.00294 -0.00070 -0.00091 139 3PY 0.00091 -0.00051 0.00311 -0.00143 -0.00237 140 3PZ -0.00237 -0.00155 0.00160 0.00388 -0.00225 141 17 H 1S 0.00150 -0.13529 -0.07693 0.04059 -0.03476 142 2S 0.00261 -0.14938 -0.08934 0.03855 -0.51415 143 3PX -0.00062 -0.00333 0.00300 0.00069 0.00091 144 3PY -0.00091 0.00058 0.00310 -0.00142 -0.00238 145 3PZ -0.00235 -0.00157 -0.00157 -0.00389 0.00225 146 18 H 1S 0.08782 -0.01851 0.05714 0.14186 0.00603 147 2S 0.08038 -0.02333 0.07778 0.16772 -0.52880 148 3PX 0.00111 0.00006 0.00421 -0.00203 -0.00363 149 3PY -0.00186 -0.00453 -0.00003 -0.00124 -0.00451 150 3PZ 0.00247 -0.00050 0.00179 0.00231 0.00084 26 27 28 29 30 V V V V V Eigenvalues -- 0.10961 0.13326 0.14788 0.15213 0.15728 1 1 C 1S -0.01882 -0.01956 -0.07187 -0.04694 -0.03827 2 2S 0.00584 0.02033 0.07672 0.03391 0.05383 3 2PX 0.04616 -0.03205 -0.00520 -0.08526 0.00914 4 2PY -0.04419 0.06479 0.07254 0.16996 -0.03035 5 2PZ 0.12507 0.01321 0.05008 0.02744 0.11133 6 3S 0.38268 0.41150 1.22250 1.00617 0.56825 7 3PX 0.20970 0.16791 -0.01196 -0.36530 0.01607 8 3PY -0.17465 0.26597 0.38336 0.32986 -0.10241 9 3PZ 0.22870 0.01699 0.15207 0.05064 0.26174 10 4XX 0.00558 0.00686 -0.01019 -0.00390 -0.00566 11 4YY 0.00192 -0.00123 -0.00548 -0.00343 0.00536 12 4ZZ -0.01494 -0.01017 -0.00256 -0.00604 -0.01023 13 4XY -0.00239 -0.00013 0.00382 0.00272 -0.00094 14 4XZ 0.00241 0.00127 0.00273 0.00052 -0.00812 15 4YZ -0.00892 0.00287 0.01030 -0.00016 -0.00636 16 2 C 1S -0.00014 -0.08179 0.00038 0.00012 0.00234 17 2S 0.00014 0.08115 -0.00048 -0.00011 -0.00273 18 2PX -0.00022 -0.17387 0.00003 0.00007 -0.00097 19 2PY -0.04575 0.00014 0.01857 0.03507 -0.10703 20 2PZ 0.16721 -0.00047 -0.05023 -0.08983 0.17401 21 3S 0.00236 1.48964 -0.00557 -0.00154 -0.03187 22 3PX -0.00067 -0.52089 -0.00037 -0.00042 -0.01178 23 3PY -0.10925 0.00041 -0.10902 -0.21405 -0.39870 24 3PZ 0.40038 -0.00155 -0.31176 -0.29252 0.51936 25 4XX -0.00002 -0.00667 0.00010 0.00005 0.00095 26 4YY 0.00000 -0.00225 -0.00002 -0.00001 -0.00027 27 4ZZ -0.00002 -0.01257 0.00002 0.00001 0.00015 28 4XY -0.00520 0.00001 0.01157 -0.00582 0.00031 29 4XZ 0.01207 -0.00004 -0.00899 -0.00054 0.01717 30 4YZ 0.00001 0.00393 0.00002 0.00000 0.00024 31 3 C 1S 0.01875 -0.01958 0.07181 0.04692 0.03693 32 2S -0.00568 0.02031 -0.07681 -0.03396 -0.05368 33 2PX -0.04630 -0.03172 0.00531 0.08553 -0.00478 34 2PY -0.04427 -0.06441 0.07352 0.17039 -0.02088 35 2PZ 0.12492 -0.01339 0.04941 0.02717 0.10138 36 3S -0.38192 0.41199 -1.22088 -1.00550 -0.53770 37 3PX -0.20937 0.16947 0.01172 0.36608 -0.00345 38 3PY -0.17539 -0.26442 0.38682 0.33110 -0.06900 39 3PZ 0.22826 -0.01668 0.14896 0.04937 0.22225 40 4XX -0.00556 0.00689 0.01012 0.00388 0.00528 41 4YY -0.00193 -0.00120 0.00548 0.00346 -0.00506 42 4ZZ 0.01490 -0.01025 0.00263 0.00603 0.01006 43 4XY -0.00241 0.00014 0.00392 0.00277 0.00007 44 4XZ 0.00238 -0.00126 0.00282 0.00053 -0.00751 45 4YZ 0.00892 0.00280 -0.01027 0.00017 0.00669 46 4 C 1S -0.01878 0.01953 -0.07197 0.04688 0.03690 47 2S 0.00571 -0.02024 0.07687 -0.03396 -0.05365 48 2PX -0.04619 -0.03171 0.00478 -0.08542 0.00433 49 2PY 0.04429 0.06439 -0.07261 0.17039 -0.02068 50 2PZ 0.12480 -0.01337 0.05059 -0.02720 -0.10107 51 3S 0.38234 -0.41132 1.22420 -1.00459 -0.53735 52 3PX -0.20912 0.16958 0.01021 -0.36590 0.00231 53 3PY 0.17555 0.26433 -0.38365 0.33153 -0.06818 54 3PZ 0.22789 -0.01668 0.15365 -0.04940 -0.22145 55 4XX 0.00556 -0.00689 -0.01017 0.00387 0.00528 56 4YY 0.00193 0.00121 -0.00546 0.00345 -0.00505 57 4ZZ -0.01491 0.01023 -0.00264 0.00603 0.01003 58 4XY -0.00239 0.00015 0.00382 -0.00276 -0.00008 59 4XZ -0.00238 0.00128 -0.00276 0.00054 -0.00754 60 4YZ 0.00891 0.00282 -0.01030 -0.00017 -0.00669 61 5 C 1S 0.00017 0.08179 0.00011 0.00018 0.00238 62 2S -0.00011 -0.08115 -0.00010 -0.00013 -0.00266 63 2PX -0.00009 -0.17387 -0.00010 0.00002 0.00016 64 2PY 0.04575 0.00005 -0.01857 0.03507 -0.10703 65 2PZ 0.16721 -0.00011 -0.05024 0.08984 -0.17400 66 3S -0.00317 -1.48964 -0.00132 -0.00294 -0.03334 67 3PX -0.00007 -0.52089 0.00055 0.00073 0.00995 68 3PY 0.10926 0.00044 0.10900 -0.21407 -0.39881 69 3PZ 0.40039 -0.00032 -0.31177 0.29254 -0.51931 70 4XX -0.00001 0.00667 0.00012 0.00007 0.00101 71 4YY 0.00001 0.00225 -0.00006 0.00000 -0.00026 72 4ZZ 0.00006 0.01257 0.00001 0.00001 0.00011 73 4XY -0.00520 0.00001 0.01157 0.00582 -0.00031 74 4XZ -0.01207 0.00003 0.00899 -0.00054 0.01717 75 4YZ 0.00002 0.00393 -0.00005 -0.00001 -0.00025 76 6 C 1S 0.01880 0.01960 0.07170 -0.04699 -0.03836 77 2S -0.00581 -0.02040 -0.07665 0.03392 0.05392 78 2PX 0.04626 -0.03205 -0.00572 0.08537 -0.00958 79 2PY 0.04417 -0.06480 -0.07341 0.16996 -0.03047 80 2PZ 0.12519 0.01324 0.04889 -0.02742 -0.11167 81 3S -0.38227 -0.41217 -1.21902 1.00731 0.56961 82 3PX 0.20994 0.16779 -0.01343 0.36549 -0.01719 83 3PY 0.17448 -0.26605 -0.38648 0.32949 -0.10283 84 3PZ 0.22907 0.01699 0.14736 -0.05062 -0.26259 85 4XX -0.00558 -0.00686 0.01015 -0.00391 -0.00567 86 4YY -0.00192 0.00122 0.00550 -0.00344 0.00537 87 4ZZ 0.01493 0.01020 0.00255 -0.00604 -0.01025 88 4XY -0.00241 -0.00012 0.00392 -0.00273 0.00095 89 4XZ -0.00241 -0.00125 -0.00279 0.00051 -0.00810 90 4YZ -0.00893 0.00285 0.01026 0.00016 0.00636 91 7 H 1S -0.03254 0.00984 0.03454 0.01570 -0.02836 92 2S -0.29469 -0.31440 0.78040 0.96928 0.01671 93 3PX 0.00135 -0.00162 -0.00262 -0.00173 -0.00089 94 3PY -0.00047 0.00108 -0.00015 -0.00039 0.00003 95 3PZ -0.00024 -0.00344 0.00296 0.00263 0.00208 96 8 H 1S -0.03889 -0.02379 0.04285 -0.00420 -0.07162 97 2S -0.55787 -0.91799 0.29044 0.24475 -0.75827 98 3PX 0.00123 -0.00148 -0.00316 -0.00040 0.00386 99 3PY -0.00048 0.00110 -0.00227 0.00066 -0.00328 100 3PZ -0.00093 -0.00380 -0.00179 0.00041 -0.00042 101 9 H 1S 0.03879 -0.02406 -0.04272 0.00425 0.07248 102 2S 0.55523 -0.92156 -0.28596 -0.24360 0.77551 103 3PX -0.00124 -0.00147 0.00310 0.00037 -0.00443 104 3PY -0.00048 -0.00110 -0.00229 0.00066 -0.00344 105 3PZ -0.00091 0.00380 -0.00180 0.00040 -0.00046 106 10 H 1S 0.05255 0.03082 0.00222 -0.00191 -0.03704 107 2S 0.68122 0.19637 0.58881 -0.30619 -0.64592 108 3PX 0.00229 0.00414 -0.00047 0.00034 0.00343 109 3PY 0.00189 -0.00153 -0.00663 0.00020 -0.00361 110 3PZ -0.00250 -0.00216 -0.00219 0.00120 0.00324 111 11 H 1S -0.05256 -0.03072 -0.00249 -0.00190 -0.03693 112 2S -0.68101 -0.19565 -0.59526 -0.30554 -0.64399 113 3PX 0.00229 0.00414 -0.00051 -0.00033 -0.00344 114 3PY -0.00188 0.00153 0.00664 0.00020 -0.00362 115 3PZ -0.00250 -0.00215 -0.00218 -0.00120 -0.00323 116 12 H 1S -0.05244 0.03086 -0.00285 0.00180 0.03477 117 2S -0.68012 0.19635 -0.59823 0.30266 0.58329 118 3PX -0.00227 0.00417 0.00048 -0.00031 -0.00315 119 3PY 0.00189 0.00150 -0.00664 0.00020 -0.00362 120 3PZ -0.00249 0.00216 -0.00220 0.00120 0.00328 121 13 H 1S 0.03248 -0.00982 -0.03422 0.01565 -0.02827 122 2S 0.29400 0.31431 -0.77595 0.96910 0.01877 123 3PX 0.00135 -0.00162 -0.00260 0.00173 0.00089 124 3PY 0.00047 -0.00108 0.00015 -0.00039 0.00002 125 3PZ -0.00025 -0.00344 0.00299 -0.00263 -0.00208 126 14 H 1S 0.03890 0.02388 -0.04272 -0.00422 -0.07159 127 2S 0.55833 0.91858 -0.28789 0.24530 -0.75710 128 3PX 0.00123 -0.00149 -0.00311 0.00040 -0.00387 129 3PY 0.00048 -0.00110 0.00229 0.00066 -0.00329 130 3PZ -0.00093 -0.00380 -0.00180 -0.00041 0.00042 131 15 H 1S -0.03878 0.02396 0.04287 0.00423 0.07248 132 2S -0.55477 0.92097 0.28854 -0.24310 0.77657 133 3PX -0.00124 -0.00147 0.00314 -0.00038 0.00442 134 3PY 0.00047 0.00110 0.00227 0.00066 -0.00344 135 3PZ -0.00090 0.00381 -0.00179 -0.00040 0.00046 136 16 H 1S -0.03263 -0.00962 0.03477 -0.01558 0.03157 137 2S -0.29486 0.31700 0.78080 -0.96711 0.03151 138 3PX -0.00136 -0.00161 0.00261 -0.00172 -0.00068 139 3PY 0.00047 0.00107 0.00016 -0.00039 0.00007 140 3PZ -0.00023 0.00346 0.00294 -0.00264 -0.00236 141 17 H 1S 0.03257 0.00960 -0.03445 -0.01552 0.03150 142 2S 0.29419 -0.31692 -0.77648 -0.96679 0.03016 143 3PX -0.00136 -0.00162 0.00259 0.00172 0.00068 144 3PY -0.00048 -0.00108 -0.00016 -0.00038 0.00006 145 3PZ -0.00024 0.00346 0.00297 0.00264 0.00235 146 18 H 1S 0.05243 -0.03096 0.00258 0.00180 0.03488 147 2S 0.68032 -0.19707 0.59186 0.30322 0.58488 148 3PX -0.00227 0.00416 0.00045 0.00032 0.00313 149 3PY -0.00189 -0.00150 0.00663 0.00020 -0.00361 150 3PZ -0.00249 0.00216 -0.00220 -0.00121 -0.00329 31 32 33 34 35 V V V V V Eigenvalues -- 0.15891 0.17642 0.18476 0.18623 0.21156 1 1 C 1S 0.01533 0.04998 -0.06833 0.00177 0.06374 2 2S 0.00002 -0.05116 0.05928 0.01752 -0.05325 3 2PX -0.06251 0.08740 0.02984 -0.15282 0.10864 4 2PY 0.11960 -0.01245 -0.07652 0.05412 -0.01304 5 2PZ -0.12320 0.06178 -0.14828 -0.15181 -0.11284 6 3S -0.35691 -0.84232 1.21713 -0.20225 -1.16589 7 3PX -0.18273 0.47654 0.29821 -0.50865 0.32457 8 3PY 0.42741 0.11217 -0.39921 0.34221 0.13409 9 3PZ -0.49233 0.25375 -0.61703 -0.30561 -0.27757 10 4XX 0.00465 -0.00439 -0.01716 -0.00595 -0.00170 11 4YY -0.00372 0.01272 0.00470 -0.00832 0.01229 12 4ZZ 0.00193 0.00493 -0.00006 0.01493 0.00870 13 4XY 0.01227 0.00383 -0.00433 -0.00273 0.00078 14 4XZ 0.00716 0.00276 0.00385 -0.00597 0.00410 15 4YZ -0.00447 0.00226 -0.01289 -0.00306 0.00397 16 2 C 1S -0.05718 -0.10603 -0.00107 0.02800 -0.06846 17 2S 0.06506 0.08949 0.00280 -0.06868 0.06060 18 2PX 0.01935 -0.04918 0.00349 -0.08079 0.03517 19 2PY -0.00450 -0.00002 -0.17342 -0.00726 -0.00051 20 2PZ 0.00636 0.00040 0.00023 0.00013 -0.00091 21 3S 0.78633 1.97451 0.00516 -0.15767 1.29907 22 3PX 0.29618 -0.03078 -0.00279 0.06381 0.16697 23 3PY -0.01803 -0.00082 -0.84872 -0.03552 -0.00092 24 3PZ 0.01853 0.00140 0.16842 0.00785 -0.00311 25 4XX -0.02423 -0.00216 0.00024 -0.00462 0.00402 26 4YY 0.00712 -0.01782 -0.00053 0.01259 -0.01143 27 4ZZ -0.00361 -0.00610 0.00010 -0.00193 -0.00386 28 4XY 0.00008 0.00000 0.01895 0.00080 0.00005 29 4XZ 0.00066 0.00002 0.00682 0.00028 0.00001 30 4YZ -0.00595 -0.00226 0.00004 -0.00166 -0.01421 31 3 C 1S 0.01932 0.05019 0.06765 0.00725 0.06382 32 2S -0.00524 -0.05132 -0.06017 0.01283 -0.05343 33 2PX -0.06255 0.08730 -0.01618 -0.15495 0.10882 34 2PY -0.12063 0.01261 -0.07196 -0.06066 0.01187 35 2PZ 0.13224 -0.06198 -0.16011 0.13823 0.11351 36 3S -0.41877 -0.84612 -1.19135 -0.30011 -1.16763 37 3PX -0.18227 0.47552 -0.25274 -0.53309 0.32505 38 3PY -0.43038 -0.11229 -0.36980 -0.37580 -0.13712 39 3PZ 0.51354 -0.25526 -0.63960 0.25032 0.28233 40 4XX 0.00523 -0.00435 0.01756 -0.00453 -0.00168 41 4YY -0.00408 0.01270 -0.00397 -0.00870 0.01231 42 4ZZ 0.00278 0.00497 -0.00125 0.01486 0.00863 43 4XY -0.01234 -0.00377 -0.00453 0.00237 -0.00093 44 4XZ -0.00778 -0.00276 0.00332 0.00626 -0.00415 45 4YZ -0.00404 0.00231 0.01312 -0.00193 0.00389 46 4 C 1S 0.01868 0.04996 -0.06778 -0.00739 -0.06363 47 2S -0.00461 -0.05111 0.06028 -0.01262 0.05314 48 2PX 0.06270 -0.08738 -0.01598 -0.15486 0.10883 49 2PY -0.12161 0.01294 0.07214 0.06098 -0.01313 50 2PZ -0.13202 0.06168 -0.16043 0.13842 0.11291 51 3S -0.40736 -0.84201 1.19369 0.30188 1.16419 52 3PX 0.18254 -0.47663 -0.25140 -0.53282 0.32566 53 3PY -0.43503 -0.11083 0.37104 0.37675 0.13352 54 3PZ -0.51300 0.25396 -0.64094 0.25048 0.27743 55 4XX 0.00514 -0.00439 -0.01754 0.00452 0.00171 56 4YY -0.00411 0.01271 0.00395 0.00870 -0.01230 57 4ZZ 0.00276 0.00496 0.00122 -0.01490 -0.00868 58 4XY 0.01235 0.00376 -0.00455 0.00236 -0.00079 59 4XZ -0.00780 -0.00278 -0.00330 -0.00624 0.00413 60 4YZ 0.00397 -0.00228 0.01312 -0.00193 0.00396 61 5 C 1S -0.05718 -0.10603 0.00148 -0.02798 0.06846 62 2S 0.06507 0.08949 -0.00314 0.06867 -0.06060 63 2PX -0.01938 0.04918 0.00371 -0.08078 0.03517 64 2PY -0.00440 0.00045 0.17340 0.00775 -0.00035 65 2PZ -0.00643 -0.00038 0.00021 0.00064 0.00131 66 3S 0.78629 1.97451 -0.01263 0.15740 -1.29906 67 3PX -0.29624 0.03078 -0.00026 0.06393 0.16698 68 3PY -0.01565 0.00131 0.84866 0.03669 -0.00072 69 3PZ -0.01949 -0.00075 0.16835 0.00929 0.00466 70 4XX -0.02423 -0.00216 -0.00017 0.00462 -0.00402 71 4YY 0.00712 -0.01782 0.00058 -0.01259 0.01143 72 4ZZ -0.00361 -0.00610 -0.00010 0.00193 0.00386 73 4XY 0.00006 0.00004 0.01895 0.00079 -0.00006 74 4XZ 0.00076 0.00001 -0.00682 -0.00032 0.00004 75 4YZ 0.00595 0.00226 0.00003 -0.00166 -0.01421 76 6 C 1S 0.01597 0.05022 0.06819 -0.00165 -0.06393 77 2S -0.00061 -0.05137 -0.05915 -0.01772 0.05355 78 2PX 0.06232 -0.08732 0.03004 -0.15289 0.10862 79 2PY 0.11861 -0.01212 0.07632 -0.05382 0.01178 80 2PZ 0.12338 -0.06206 -0.14798 -0.15160 -0.11346 81 3S -0.36820 -0.84646 -1.21462 0.20065 1.16933 82 3PX 0.18236 -0.47539 0.29959 -0.50883 0.32393 83 3PY 0.42272 0.11364 0.39791 -0.34136 -0.13770 84 3PZ 0.49278 -0.25503 -0.61571 -0.30535 -0.28252 85 4XX 0.00475 -0.00435 0.01718 0.00596 0.00168 86 4YY -0.00368 0.01272 -0.00472 0.00831 -0.01230 87 4ZZ 0.00195 0.00495 0.00002 -0.01490 -0.00865 88 4XY -0.01226 -0.00383 -0.00431 -0.00274 0.00093 89 4XZ 0.00714 0.00275 -0.00388 0.00600 -0.00412 90 4YZ 0.00454 -0.00229 -0.01289 -0.00306 0.00389 91 7 H 1S -0.04078 0.00891 -0.03209 -0.05655 0.02975 92 2S -0.60355 0.56585 0.08936 -0.75967 0.55240 93 3PX 0.00235 0.00555 -0.00639 -0.00116 0.00022 94 3PY 0.00042 -0.00603 0.00041 0.00278 -0.00559 95 3PZ 0.00344 -0.00032 -0.00707 0.00228 0.00087 96 8 H 1S -0.01387 -0.00070 -0.00245 -0.00689 0.01284 97 2S -0.24345 -0.71881 -0.26180 0.02133 -0.34129 98 3PX 0.00729 0.00142 -0.00162 -0.00118 0.00152 99 3PY -0.00216 0.00037 -0.00796 0.00102 -0.00296 100 3PZ -0.00052 -0.00320 -0.00203 0.00084 -0.00057 101 9 H 1S -0.00837 -0.00059 0.00320 -0.00666 0.01284 102 2S -0.18550 -0.71594 0.26078 0.04432 -0.34617 103 3PX 0.00698 0.00141 0.00169 -0.00104 0.00153 104 3PY 0.00183 -0.00038 -0.00784 -0.00167 0.00291 105 3PZ 0.00047 0.00320 -0.00197 -0.00100 0.00056 106 10 H 1S 0.02576 0.01098 -0.02578 -0.05677 -0.04225 107 2S 0.73519 -0.03084 -0.22303 -0.73589 -0.80417 108 3PX -0.00374 -0.00100 0.00091 -0.00520 0.00358 109 3PY -0.00027 0.00144 0.00910 0.00061 -0.00303 110 3PZ 0.00084 -0.00204 -0.00165 0.00347 0.00329 111 11 H 1S 0.02578 0.01098 0.02571 0.05690 0.04210 112 2S 0.73149 -0.03120 0.22301 0.73756 0.79850 113 3PX 0.00373 0.00101 0.00091 -0.00519 0.00355 114 3PY -0.00023 0.00141 -0.00912 -0.00060 0.00301 115 3PZ -0.00085 0.00204 -0.00166 0.00348 0.00330 116 12 H 1S 0.02874 0.01104 0.03053 -0.05452 -0.04198 117 2S 0.78465 -0.03164 0.28518 -0.71447 -0.79699 118 3PX -0.00400 -0.00100 -0.00043 -0.00525 0.00357 119 3PY -0.00008 -0.00139 0.00915 0.00019 0.00300 120 3PZ -0.00058 0.00204 -0.00136 -0.00361 -0.00329 121 13 H 1S -0.04105 0.00903 0.03212 0.05668 -0.03027 122 2S -0.61171 0.56565 -0.08933 0.75966 -0.55734 123 3PX -0.00238 -0.00557 -0.00636 -0.00116 0.00019 124 3PY 0.00042 -0.00603 -0.00039 -0.00277 0.00560 125 3PZ -0.00341 0.00030 -0.00707 0.00229 0.00084 126 14 H 1S -0.01417 -0.00076 0.00236 0.00705 -0.01281 127 2S -0.24450 -0.71792 0.26343 -0.01924 0.34805 128 3PX -0.00732 -0.00142 -0.00159 -0.00117 0.00152 129 3PY -0.00213 0.00040 0.00794 -0.00100 0.00290 130 3PZ 0.00052 0.00319 -0.00203 0.00083 -0.00056 131 15 H 1S -0.00806 -0.00053 -0.00327 0.00650 -0.01287 132 2S -0.18438 -0.71684 -0.25897 -0.04629 0.33941 133 3PX -0.00696 -0.00141 0.00172 -0.00104 0.00153 134 3PY 0.00186 -0.00035 0.00786 0.00169 -0.00298 135 3PZ -0.00048 -0.00320 -0.00197 -0.00100 0.00057 136 16 H 1S -0.03817 0.00871 -0.03687 0.05356 -0.02964 137 2S -0.60525 0.56443 0.02698 0.76222 -0.55125 138 3PX -0.00241 -0.00557 0.00650 -0.00062 0.00020 139 3PY -0.00044 0.00603 -0.00065 0.00274 -0.00558 140 3PZ 0.00324 -0.00031 -0.00684 -0.00288 -0.00087 141 17 H 1S -0.03845 0.00884 0.03691 -0.05367 0.03016 142 2S -0.61354 0.56424 -0.02698 -0.76218 0.55624 143 3PX 0.00244 0.00559 0.00647 -0.00062 0.00018 144 3PY -0.00043 0.00603 0.00063 -0.00273 0.00559 145 3PZ -0.00321 0.00030 -0.00684 -0.00289 -0.00084 146 18 H 1S 0.02873 0.01103 -0.03059 0.05439 0.04213 147 2S 0.78854 -0.03132 -0.28505 0.71280 0.80259 148 3PX 0.00401 0.00099 -0.00044 -0.00526 0.00360 149 3PY -0.00004 -0.00142 -0.00914 -0.00018 -0.00302 150 3PZ 0.00057 -0.00205 -0.00135 -0.00360 -0.00327 36 37 38 39 40 V V V V V Eigenvalues -- 0.21643 0.22130 0.24744 0.25110 0.28418 1 1 C 1S -0.04946 0.03146 0.01531 -0.01440 0.01997 2 2S 0.05042 -0.04101 -0.03408 0.02122 -0.01640 3 2PX 0.16915 0.03132 -0.14025 -0.01861 0.15922 4 2PY 0.15226 0.14207 0.12701 -0.12695 0.06472 5 2PZ -0.07825 -0.05623 -0.02583 -0.11340 0.14434 6 3S 0.90219 -0.61213 -0.10538 0.17955 -0.45201 7 3PX 0.63967 0.07867 -0.41056 -0.25137 0.66383 8 3PY 0.59010 0.43553 0.56208 -0.58815 0.22352 9 3PZ -0.32225 -0.43450 -0.18837 -0.43348 0.80534 10 4XX -0.01737 0.00305 0.00241 0.01608 0.00173 11 4YY 0.00861 -0.00012 -0.00074 -0.01620 -0.00508 12 4ZZ -0.00225 -0.00319 -0.00054 0.00068 0.00371 13 4XY -0.00306 0.01953 -0.00235 -0.01274 0.01812 14 4XZ 0.01162 0.00120 -0.01161 0.00069 -0.00503 15 4YZ 0.00611 -0.00784 0.00020 -0.00027 0.00221 16 2 C 1S -0.01013 -0.00024 0.00000 0.03531 0.00028 17 2S 0.00264 0.00031 0.00009 -0.05042 -0.00016 18 2PX 0.10349 -0.00004 0.00107 -0.29703 -0.00088 19 2PY 0.00085 0.13357 -0.07273 -0.00040 0.25673 20 2PZ 0.00111 0.24744 0.22348 0.00111 -0.05263 21 3S 0.32020 0.00322 -0.00050 -0.53278 -0.00639 22 3PX 0.45086 -0.00009 0.00276 -1.11762 -0.00550 23 3PY 0.00357 0.40218 -0.20295 -0.00126 1.21286 24 3PZ 0.00344 0.88720 0.86267 0.00414 -0.15324 25 4XX 0.00903 -0.00006 0.00001 0.00562 0.00002 26 4YY -0.00902 0.00002 -0.00002 0.00956 0.00006 27 4ZZ 0.00286 -0.00003 0.00006 -0.01714 -0.00006 28 4XY -0.00009 -0.01436 -0.00546 -0.00001 -0.01929 29 4XZ -0.00004 -0.00684 -0.00632 -0.00004 0.00464 30 4YZ -0.02212 0.00001 0.00004 -0.00023 0.00001 31 3 C 1S -0.04992 -0.03051 -0.01543 -0.01446 -0.02040 32 2S 0.05091 0.04016 0.03411 0.02146 0.01666 33 2PX 0.16889 -0.03196 0.14043 -0.01730 -0.15936 34 2PY -0.15077 0.14289 0.12657 0.12828 0.06599 35 2PZ 0.07881 -0.05520 -0.02708 0.11273 0.14495 36 3S 0.91079 0.59477 0.10839 0.17856 0.46116 37 3PX 0.63935 -0.08226 0.41335 -0.24764 -0.66410 38 3PY -0.58449 0.43761 0.56035 0.59425 0.23233 39 3PZ 0.32286 -0.43146 -0.19328 0.42874 0.80877 40 4XX -0.01745 -0.00288 -0.00251 0.01602 -0.00160 41 4YY 0.00864 0.00013 0.00084 -0.01622 0.00493 42 4ZZ -0.00224 0.00326 0.00048 0.00075 -0.00374 43 4XY 0.00324 0.01945 -0.00245 0.01265 0.01815 44 4XZ -0.01165 0.00123 -0.01158 -0.00072 -0.00503 45 4YZ 0.00613 0.00782 -0.00019 -0.00026 -0.00225 46 4 C 1S 0.04966 -0.03147 0.01548 -0.01433 -0.02004 47 2S -0.05058 0.04107 -0.03420 0.02118 0.01653 48 2PX 0.16935 0.03166 0.14007 0.01807 0.15933 49 2PY 0.15204 0.14142 -0.12729 0.12678 0.06518 50 2PZ 0.07899 0.05537 -0.02583 -0.11290 -0.14492 51 3S -0.90587 0.61224 -0.10890 0.17797 0.45286 52 3PX 0.64065 0.08071 0.41047 0.24909 0.66566 53 3PY 0.58834 0.43376 -0.56378 0.58776 0.22589 54 3PZ 0.32533 0.43117 -0.18842 -0.43019 -0.80707 55 4XX 0.01743 -0.00303 0.00239 0.01608 -0.00163 56 4YY -0.00865 0.00012 -0.00074 -0.01622 0.00503 57 4ZZ 0.00226 0.00316 -0.00049 0.00071 -0.00375 58 4XY 0.00307 -0.01949 -0.00235 -0.01268 -0.01815 59 4XZ 0.01164 0.00121 0.01160 -0.00067 -0.00498 60 4YZ 0.00607 -0.00784 -0.00019 0.00024 0.00220 61 5 C 1S 0.01013 0.00027 -0.00016 0.03531 -0.00007 62 2S -0.00263 -0.00021 0.00014 -0.05042 -0.00006 63 2PX 0.10349 -0.00089 -0.00056 0.29703 0.00047 64 2PY 0.00026 0.13357 0.07274 -0.00082 0.25673 65 2PZ -0.00115 -0.24744 0.22348 0.00031 0.05263 66 3S -0.32022 -0.00545 0.00311 -0.53280 0.00199 67 3PX 0.45083 -0.00334 -0.00305 1.11763 0.00012 68 3PY -0.00027 0.40219 0.20297 -0.00374 1.21287 69 3PZ -0.00484 -0.88718 0.86268 0.00138 0.15323 70 4XX -0.00903 -0.00001 -0.00002 0.00562 0.00002 71 4YY 0.00902 0.00001 -0.00006 0.00956 -0.00002 72 4ZZ -0.00286 0.00006 0.00009 -0.01714 -0.00003 73 4XY 0.00003 0.01436 -0.00546 -0.00006 0.01929 74 4XZ -0.00005 -0.00684 0.00632 0.00001 0.00464 75 4YZ -0.02212 0.00003 0.00001 0.00023 -0.00003 76 6 C 1S 0.04971 0.03050 -0.01526 -0.01452 0.02033 77 2S -0.05075 -0.04009 0.03399 0.02149 -0.01654 78 2PX 0.16870 -0.03162 -0.14062 0.01784 -0.15924 79 2PY -0.15099 0.14354 -0.12629 -0.12845 0.06554 80 2PZ -0.07807 0.05604 -0.02709 0.11322 -0.14437 81 3S -0.90710 -0.59467 0.10486 0.18014 -0.46031 82 3PX 0.63839 -0.08024 -0.41345 0.24995 -0.66228 83 3PY -0.58622 0.43938 -0.55864 -0.59467 0.22997 84 3PZ -0.31976 0.43478 -0.19324 0.43201 -0.80703 85 4XX 0.01739 0.00290 -0.00253 0.01603 0.00170 86 4YY -0.00861 -0.00012 0.00085 -0.01620 -0.00498 87 4ZZ 0.00223 -0.00329 0.00053 0.00072 0.00370 88 4XY -0.00323 -0.01950 -0.00245 0.01271 -0.01812 89 4XZ -0.01163 0.00123 0.01159 0.00073 -0.00508 90 4YZ 0.00618 0.00782 0.00019 0.00028 -0.00226 91 7 H 1S 0.01767 0.06917 0.02274 0.01666 0.06905 92 2S -0.52160 0.41804 0.78530 0.28888 -0.32527 93 3PX 0.00674 -0.00391 0.00295 -0.01068 -0.00651 94 3PY -0.00233 -0.00042 -0.00134 0.00605 0.00108 95 3PZ 0.00079 -0.00395 0.00268 0.00114 0.00246 96 8 H 1S 0.06245 -0.00330 -0.02973 -0.05412 -0.02910 97 2S 0.33293 -0.68620 -0.90207 -0.63881 0.40210 98 3PX 0.00050 0.00039 0.00289 -0.00503 0.00076 99 3PY -0.00593 0.00785 0.00124 -0.00124 0.00661 100 3PZ 0.00133 0.00189 0.00096 -0.00654 0.00252 101 9 H 1S 0.06250 0.00292 0.03002 -0.05404 0.02863 102 2S 0.33792 0.68222 0.90735 -0.63019 -0.40513 103 3PX 0.00049 -0.00035 -0.00288 -0.00504 -0.00081 104 3PY 0.00602 0.00784 0.00121 0.00124 0.00664 105 3PZ -0.00132 0.00190 0.00091 0.00654 0.00257 106 10 H 1S -0.01143 0.01426 -0.00349 0.02374 -0.02558 107 2S 0.07961 0.59060 -0.37988 0.46146 -0.78994 108 3PX 0.00491 -0.00261 -0.00495 -0.00267 0.00171 109 3PY -0.00266 0.00362 -0.00135 -0.00263 0.00301 110 3PZ -0.00248 0.00145 0.00223 -0.00031 -0.00041 111 11 H 1S 0.01144 0.01467 0.00325 0.02367 -0.02534 112 2S -0.07557 0.59846 0.37455 0.46307 -0.79084 113 3PX 0.00493 0.00260 -0.00498 0.00266 -0.00169 114 3PY 0.00268 0.00362 0.00136 -0.00261 0.00300 115 3PZ -0.00249 -0.00139 0.00222 0.00032 0.00040 116 12 H 1S -0.01152 -0.01471 0.00346 0.02369 0.02526 117 2S 0.07350 -0.59492 0.37701 0.45964 0.79276 118 3PX 0.00492 0.00258 0.00498 -0.00264 -0.00169 119 3PY 0.00263 0.00362 -0.00135 0.00260 0.00303 120 3PZ 0.00249 0.00138 0.00224 0.00033 -0.00040 121 13 H 1S -0.01711 0.06911 -0.02280 0.01650 0.06911 122 2S 0.52496 0.40820 -0.78571 0.28234 -0.32648 123 3PX 0.00678 0.00385 0.00287 0.01072 0.00651 124 3PY 0.00234 -0.00039 0.00130 0.00607 0.00103 125 3PZ 0.00082 0.00397 0.00269 -0.00112 -0.00242 126 14 H 1S -0.06244 -0.00289 0.03015 -0.05404 -0.02897 127 2S -0.33853 -0.68021 0.90683 -0.63231 0.40310 128 3PX 0.00051 -0.00037 0.00286 0.00504 -0.00080 129 3PY 0.00600 0.00785 -0.00123 -0.00127 0.00662 130 3PZ 0.00132 -0.00191 0.00090 0.00654 -0.00254 131 15 H 1S -0.06251 0.00332 -0.02960 -0.05412 0.02876 132 2S -0.33228 0.68819 -0.90262 -0.63670 -0.40412 133 3PX 0.00048 0.00037 -0.00291 0.00502 0.00078 134 3PY -0.00595 0.00785 -0.00122 0.00121 0.00663 135 3PZ -0.00133 -0.00188 0.00097 -0.00655 -0.00255 136 16 H 1S -0.01748 -0.06925 0.02280 0.01686 -0.06897 137 2S 0.52200 -0.42240 0.78540 0.28662 0.32709 138 3PX 0.00670 -0.00391 -0.00296 0.01069 -0.00647 139 3PY -0.00232 -0.00043 0.00136 -0.00606 0.00106 140 3PZ -0.00076 0.00396 0.00269 0.00115 -0.00246 141 17 H 1S 0.01692 -0.06919 -0.02286 0.01670 -0.06903 142 2S -0.52542 -0.41258 -0.78581 0.28007 0.32831 143 3PX 0.00674 0.00385 -0.00288 -0.01073 0.00647 144 3PY 0.00232 -0.00040 -0.00131 -0.00607 0.00101 145 3PZ -0.00078 -0.00397 0.00270 -0.00113 0.00242 146 18 H 1S 0.01151 -0.01430 -0.00370 0.02377 0.02550 147 2S -0.07752 -0.58709 -0.38232 0.45804 0.79186 148 3PX 0.00490 -0.00260 0.00496 0.00264 0.00171 149 3PY -0.00261 0.00361 0.00134 0.00262 0.00304 150 3PZ 0.00248 -0.00144 0.00225 -0.00032 0.00041 41 42 43 44 45 V V V V V Eigenvalues -- 0.30688 0.33200 0.50942 0.51801 0.55185 1 1 C 1S 0.06885 -0.00726 -0.00147 0.00176 -0.00545 2 2S -0.02187 0.01090 -0.02024 -0.08153 0.07980 3 2PX -0.06097 0.20281 -0.30897 -0.20564 0.01996 4 2PY 0.12618 0.10924 -0.14740 0.15280 -0.22405 5 2PZ 0.09275 -0.12888 0.12059 -0.04335 -0.05635 6 3S -1.69914 0.19625 -0.01812 0.39129 0.04994 7 3PX -0.62147 1.19838 0.45278 0.31961 0.02881 8 3PY 1.06531 0.60839 0.18893 -0.30094 0.13274 9 3PZ 0.76264 -0.47046 -0.06358 0.04250 0.01204 10 4XX 0.00270 0.00899 -0.03406 0.03617 0.02002 11 4YY 0.01373 0.00971 0.02810 0.01780 -0.02892 12 4ZZ -0.00856 -0.01460 -0.00473 -0.06061 0.02459 13 4XY -0.00043 0.00441 0.03180 -0.01310 0.07185 14 4XZ -0.00962 0.01920 0.03880 -0.00854 -0.00127 15 4YZ 0.01008 0.00510 0.01002 -0.01868 0.01667 16 2 C 1S -0.06000 0.00015 0.00001 0.00003 0.00237 17 2S 0.00835 0.00005 -0.00019 0.00030 0.14002 18 2PX 0.14565 -0.00031 0.00003 0.00102 0.32935 19 2PY 0.00143 0.25159 0.33785 0.17552 -0.00029 20 2PZ 0.00043 0.13799 0.12298 -0.21560 -0.00037 21 3S 1.51790 -0.00399 0.00056 -0.00001 -0.09308 22 3PX 1.33150 -0.00397 0.00029 -0.00140 -0.54747 23 3PY 0.00641 0.99520 -0.32253 -0.16365 0.00041 24 3PZ 0.00281 0.69464 -0.11457 0.18416 0.00082 25 4XX -0.00942 0.00004 0.00004 0.00007 -0.00422 26 4YY -0.00987 0.00001 -0.00003 0.00015 0.07430 27 4ZZ 0.01321 -0.00002 -0.00001 -0.00002 -0.02136 28 4XY -0.00009 -0.00173 0.05845 -0.03437 -0.00015 29 4XZ -0.00004 -0.01041 -0.00290 0.06224 -0.00010 30 4YZ 0.00724 -0.00004 0.00002 0.00003 0.02860 31 3 C 1S 0.06877 0.00676 0.00148 -0.00173 -0.00540 32 2S -0.02166 -0.01082 0.02036 0.08194 0.07970 33 2PX -0.06291 -0.20211 0.30880 0.20565 0.01873 34 2PY -0.12457 0.10982 -0.14743 0.15373 0.22560 35 2PZ -0.09285 -0.12877 0.12110 -0.04239 0.05695 36 3S -1.69898 -0.18330 0.01806 -0.39179 0.04953 37 3PX -0.63220 -1.19133 -0.45274 -0.31970 0.02914 38 3PY -1.05876 0.61485 0.18830 -0.30224 -0.13597 39 3PZ -0.76304 -0.46661 -0.06422 0.04214 -0.01443 40 4XX 0.00256 -0.00912 0.03409 -0.03610 0.02005 41 4YY 0.01372 -0.00977 -0.02804 -0.01773 -0.02874 42 4ZZ -0.00844 0.01471 0.00471 0.06065 0.02444 43 4XY 0.00050 0.00440 0.03188 -0.01327 -0.07191 44 4XZ 0.00974 0.01908 0.03885 -0.00865 0.00126 45 4YZ 0.01006 -0.00519 -0.01000 0.01874 0.01672 46 4 C 1S -0.06889 -0.00673 0.00147 0.00173 -0.00550 47 2S 0.02177 0.01075 0.02026 -0.08184 0.07956 48 2PX -0.06214 -0.20211 -0.30906 0.20529 -0.01993 49 2PY 0.12489 -0.10999 -0.14765 -0.15331 0.22332 50 2PZ -0.09346 -0.12826 -0.12069 -0.04219 -0.05582 51 3S 1.70140 0.18283 0.01790 0.39203 0.04930 52 3PX -0.62904 -1.19263 0.45326 -0.31930 -0.02938 53 3PY 1.05997 -0.61573 0.18880 0.30212 -0.13156 54 3PZ -0.76713 -0.46481 0.06379 0.04134 0.01173 55 4XX -0.00259 0.00906 0.03401 0.03612 0.01996 56 4YY -0.01370 0.00978 -0.02806 0.01769 -0.02925 57 4ZZ 0.00843 -0.01469 0.00475 -0.06059 0.02472 58 4XY 0.00040 0.00443 -0.03187 -0.01309 0.07178 59 4XZ -0.00977 -0.01912 0.03889 0.00866 0.00114 60 4YZ 0.01008 -0.00523 0.01006 0.01861 -0.01653 61 5 C 1S 0.06000 -0.00020 -0.00001 -0.00004 0.00237 62 2S -0.00835 0.00006 -0.00028 0.00013 0.14003 63 2PX 0.14565 -0.00121 0.00078 -0.00041 -0.32935 64 2PY -0.00035 -0.25159 0.33785 -0.17551 0.00208 65 2PZ 0.00029 0.13799 -0.12297 -0.21560 -0.00016 66 3S -1.51791 0.00500 0.00004 -0.00078 -0.09309 67 3PX 1.33150 -0.00604 -0.00117 0.00044 0.54748 68 3PY -0.00180 -0.99520 -0.32253 0.16364 -0.00355 69 3PZ 0.00160 0.69465 0.11457 0.18416 0.00021 70 4XX 0.00942 -0.00002 -0.00014 -0.00024 -0.00422 71 4YY 0.00987 0.00003 -0.00002 0.00000 0.07430 72 4ZZ -0.01321 0.00000 0.00006 0.00014 -0.02136 73 4XY 0.00000 -0.00173 -0.05845 -0.03437 -0.00030 74 4XZ 0.00003 0.01041 -0.00290 -0.06224 0.00010 75 4YZ 0.00724 -0.00004 0.00009 0.00007 -0.02860 76 6 C 1S -0.06873 0.00728 -0.00148 -0.00176 -0.00535 77 2S 0.02176 -0.01096 -0.02034 0.08163 0.07994 78 2PX -0.06175 0.20281 0.30872 -0.20599 -0.01875 79 2PY -0.12585 -0.10906 -0.14718 -0.15324 -0.22631 80 2PZ 0.09214 -0.12939 -0.12100 -0.04356 0.05747 81 3S 1.69672 -0.19670 -0.01827 -0.39105 0.05019 82 3PX -0.62464 1.19709 -0.45229 0.31999 -0.02856 83 3PY -1.06409 -0.60751 0.18842 0.30107 0.13714 84 3PZ 0.75854 -0.47225 0.06401 0.04330 -0.01473 85 4XX -0.00267 -0.00905 -0.03413 -0.03615 0.02011 86 4YY -0.01375 -0.00969 0.02808 -0.01784 -0.02840 87 4ZZ 0.00857 0.01463 -0.00469 0.06068 0.02431 88 4XY -0.00054 0.00438 -0.03180 -0.01328 -0.07198 89 4XZ 0.00958 -0.01915 0.03876 0.00854 -0.00138 90 4YZ 0.01005 0.00507 -0.00996 -0.01882 -0.01686 91 7 H 1S 0.00484 -0.02735 0.01386 -0.16303 -0.28779 92 2S -0.37052 0.05637 -0.04695 0.02462 0.21498 93 3PX -0.00122 -0.00143 -0.02068 -0.00426 0.00435 94 3PY -0.00662 0.00136 0.00874 -0.00436 0.00464 95 3PZ -0.01271 -0.00181 -0.00413 0.01105 0.00519 96 8 H 1S 0.02366 0.03439 0.08195 -0.21076 -0.15670 97 2S 0.24139 -0.22140 -0.01024 0.16611 0.00523 98 3PX 0.00669 -0.00177 -0.00868 0.00583 -0.01002 99 3PY 0.00698 0.00394 -0.01364 -0.00551 -0.00358 100 3PZ 0.00558 0.00125 -0.00541 0.00699 -0.00102 101 9 H 1S 0.02348 -0.03437 -0.08186 0.21031 -0.15685 102 2S 0.24171 0.22007 0.01044 -0.16613 0.00562 103 3PX 0.00671 0.00173 0.00865 -0.00591 -0.00995 104 3PY -0.00691 0.00400 -0.01367 -0.00550 0.00368 105 3PZ -0.00556 0.00128 -0.00543 0.00694 0.00108 106 10 H 1S 0.09733 0.02837 0.03152 0.23898 0.05922 107 2S 0.19484 -0.22078 -0.08504 0.01425 -0.02341 108 3PX -0.00407 0.01458 -0.00900 0.00433 0.00472 109 3PY -0.00283 -0.00306 0.00515 0.01638 0.02023 110 3PZ -0.00052 -0.00152 0.00385 -0.00582 -0.00815 111 11 H 1S -0.09755 -0.02832 0.03125 -0.23868 0.06084 112 2S -0.19791 0.21943 -0.08503 -0.01422 -0.02349 113 3PX -0.00406 0.01458 0.00904 0.00432 -0.00479 114 3PY 0.00283 0.00307 0.00515 -0.01634 0.02019 115 3PZ -0.00052 -0.00152 -0.00385 -0.00582 0.00812 116 12 H 1S 0.09746 -0.02903 -0.03138 -0.23838 0.06136 117 2S 0.19846 0.21804 0.08512 -0.01494 -0.02407 118 3PX -0.00417 -0.01454 0.00902 -0.00428 0.00478 119 3PY 0.00280 -0.00310 0.00518 0.01637 -0.02021 120 3PZ 0.00049 -0.00153 0.00383 -0.00588 0.00811 121 13 H 1S -0.00451 0.02723 0.01378 0.16228 -0.28844 122 2S 0.36962 -0.05654 -0.04676 -0.02417 0.21623 123 3PX -0.00119 -0.00146 0.02066 -0.00425 -0.00442 124 3PY 0.00663 -0.00137 0.00874 0.00437 0.00482 125 3PZ -0.01273 -0.00181 0.00410 0.01103 -0.00535 126 14 H 1S -0.02385 -0.03431 0.08209 0.21049 -0.15705 127 2S -0.23983 0.22291 -0.01029 -0.16599 0.00544 128 3PX 0.00668 -0.00177 0.00865 0.00589 0.00994 129 3PY -0.00695 -0.00395 -0.01362 0.00548 -0.00372 130 3PZ 0.00556 0.00124 0.00541 0.00699 0.00106 131 15 H 1S -0.02329 0.03445 -0.08171 -0.21058 -0.15650 132 2S -0.24327 -0.21857 0.01038 0.16625 0.00541 133 3PX 0.00672 0.00173 -0.00868 -0.00586 0.01002 134 3PY 0.00694 -0.00398 -0.01368 0.00553 0.00353 135 3PZ -0.00558 0.00130 0.00543 0.00694 -0.00103 136 16 H 1S -0.00498 -0.02755 -0.01355 -0.16321 -0.28765 137 2S 0.37172 0.05392 0.04641 0.02495 0.21433 138 3PX -0.00125 0.00145 -0.02065 0.00423 -0.00441 139 3PY -0.00662 -0.00132 0.00875 0.00433 -0.00453 140 3PZ 0.01268 -0.00190 0.00411 0.01108 0.00516 141 17 H 1S 0.00465 0.02743 -0.01349 0.16246 -0.28831 142 2S -0.37083 -0.05408 0.04622 -0.02450 0.21558 143 3PX -0.00121 0.00147 0.02064 0.00422 0.00448 144 3PY 0.00663 0.00133 0.00875 -0.00434 -0.00471 145 3PZ 0.01270 -0.00190 -0.00409 0.01106 -0.00532 146 18 H 1S -0.09724 0.02907 -0.03167 0.23868 0.05973 147 2S -0.19539 -0.21939 0.08514 0.01498 -0.02398 148 3PX -0.00417 -0.01454 -0.00899 -0.00430 -0.00470 149 3PY -0.00280 0.00309 0.00517 -0.01642 -0.02025 150 3PZ 0.00050 -0.00153 -0.00383 -0.00587 -0.00814 46 47 48 49 50 V V V V V Eigenvalues -- 0.56284 0.56957 0.58250 0.58265 0.64016 1 1 C 1S -0.01377 0.00069 0.00283 -0.01561 -0.01431 2 2S -0.03244 -0.03593 0.03258 0.00958 0.18825 3 2PX 0.13314 0.15069 -0.12155 -0.26881 -0.14025 4 2PY 0.36248 0.16580 -0.14761 -0.02414 -0.33824 5 2PZ 0.14047 0.20626 -0.09280 0.41774 -0.10592 6 3S 0.07577 -0.35342 0.14124 -0.37916 -0.55282 7 3PX 0.15856 -0.41536 0.03855 0.34772 0.17289 8 3PY -0.72205 -0.27520 0.20026 -0.11590 0.83462 9 3PZ -0.39806 -0.16376 -0.00077 -0.87053 0.41223 10 4XX -0.00332 -0.03567 -0.00494 -0.03985 0.02886 11 4YY -0.04413 -0.03665 0.04459 -0.02655 -0.03070 12 4ZZ 0.00719 0.03827 -0.00840 0.01511 0.00820 13 4XY -0.02223 -0.00503 0.01433 -0.01649 -0.02688 14 4XZ 0.00712 -0.00614 0.00119 0.06568 -0.02257 15 4YZ -0.03189 -0.02406 0.00427 -0.01028 -0.01522 16 2 C 1S 0.00020 -0.01760 0.01061 0.01751 0.02396 17 2S -0.00103 0.02623 -0.04693 -0.07782 -0.29235 18 2PX 0.00074 -0.41093 -0.01149 -0.02347 -0.48170 19 2PY -0.21158 0.00100 0.26185 -0.15566 0.00031 20 2PZ -0.18958 -0.00178 -0.07225 0.04409 -0.00014 21 3S 0.00197 -0.40368 0.03337 0.05197 1.09381 22 3PX -0.00331 0.76110 -0.17012 -0.27482 1.52898 23 3PY 0.42609 -0.00181 -0.53318 0.31734 -0.00066 24 3PZ 0.33979 0.00297 0.09305 -0.05721 0.00036 25 4XX 0.00037 -0.05557 0.00631 0.00983 -0.03955 26 4YY 0.00004 -0.04084 0.01404 0.02327 0.03714 27 4ZZ -0.00024 0.03958 -0.01490 -0.02451 -0.00486 28 4XY -0.07710 -0.00034 0.01549 -0.00894 -0.00007 29 4XZ -0.02318 0.00033 0.05478 -0.03271 0.00004 30 4YZ 0.00000 -0.03435 -0.00782 -0.01338 0.03823 31 3 C 1S 0.01364 0.00066 -0.01516 -0.00497 -0.01427 32 2S 0.03286 -0.03529 -0.00702 0.03327 0.18821 33 2PX -0.13660 0.15093 -0.18056 -0.23193 -0.14088 34 2PY 0.36334 -0.16284 -0.04910 0.13895 0.33905 35 2PZ 0.14055 -0.20724 -0.40998 -0.11786 0.10498 36 3S -0.07443 -0.35814 -0.39597 -0.05737 -0.55320 37 3PX -0.15259 -0.41741 0.29359 0.19571 0.17303 38 3PY -0.72305 0.26849 0.19886 -0.11654 -0.83670 39 3PZ -0.39458 0.16264 0.76585 0.41586 -0.41108 40 4XX 0.00315 -0.03585 -0.03241 -0.02331 0.02889 41 4YY 0.04476 -0.03676 -0.04410 0.02623 -0.03074 42 4ZZ -0.00761 0.03850 0.01670 0.00004 0.00820 43 4XY -0.02172 0.00509 0.02158 -0.00472 0.02689 44 4XZ 0.00665 0.00576 -0.05752 -0.03211 0.02259 45 4YZ 0.03194 -0.02371 -0.01096 -0.00144 -0.01518 46 4 C 1S -0.01367 -0.00077 -0.01508 -0.00492 -0.01431 47 2S -0.03349 0.03516 -0.00729 0.03365 0.18814 48 2PX -0.13481 0.15091 0.17970 0.23391 0.14037 49 2PY -0.36442 0.16107 -0.04887 0.14221 0.33844 50 2PZ 0.14364 -0.20446 0.41163 0.11584 -0.10545 51 3S 0.07278 0.35507 -0.40039 -0.05496 -0.55267 52 3PX -0.15397 -0.41844 -0.28834 -0.19744 -0.17280 53 3PY 0.72420 -0.26521 0.19744 -0.12254 -0.83494 54 3PZ -0.40064 0.15903 -0.76572 -0.41267 0.41149 55 4XX -0.00361 0.03576 -0.03282 -0.02309 0.02882 56 4YY -0.04446 0.03609 -0.04425 0.02669 -0.03071 57 4ZZ 0.00745 -0.03828 0.01710 -0.00023 0.00817 58 4XY -0.02232 0.00481 -0.02160 0.00484 -0.02690 59 4XZ -0.00705 -0.00607 -0.05737 -0.03207 0.02259 60 4YZ 0.03212 -0.02369 0.01113 0.00111 0.01522 61 5 C 1S -0.00010 0.01760 0.01042 0.01762 0.02396 62 2S -0.00029 -0.02624 -0.04664 -0.07800 -0.29234 63 2PX 0.00281 -0.41092 0.01552 0.02111 0.48168 64 2PY 0.21156 0.00334 0.26130 -0.15658 -0.00039 65 2PZ -0.18959 0.00029 0.07277 -0.04323 -0.00075 66 3S -0.00196 0.40368 0.03002 0.05395 1.09378 67 3PX -0.00472 0.76112 0.16148 0.27990 -1.52893 68 3PY -0.42606 -0.00633 -0.53162 0.31993 0.00158 69 3PZ 0.33980 -0.00027 -0.09439 0.05498 0.00180 70 4XX -0.00028 0.05558 0.00590 0.01007 -0.03955 71 4YY -0.00031 0.04084 0.01370 0.02347 0.03713 72 4ZZ 0.00018 -0.03958 -0.01466 -0.02465 -0.00486 73 4XY -0.07709 -0.00071 -0.01517 0.00946 0.00000 74 4XZ 0.02318 0.00018 0.05469 -0.03286 0.00000 75 4YZ 0.00045 -0.03434 0.00811 0.01321 -0.03823 76 6 C 1S 0.01374 -0.00058 0.00282 -0.01571 -0.01426 77 2S 0.03181 0.03606 0.03212 0.00965 0.18831 78 2PX 0.13492 0.15079 0.11940 0.26859 0.14078 79 2PY -0.36138 -0.16757 -0.14481 -0.02239 -0.33883 80 2PZ 0.13737 0.20895 0.09021 -0.41725 0.10542 81 3S -0.07744 0.35644 0.13700 -0.37649 -0.55326 82 3PX 0.15718 -0.41440 -0.03452 -0.35145 -0.17316 83 3PY 0.72087 0.27846 0.19556 -0.11998 0.83632 84 3PZ -0.39198 -0.16717 0.00356 0.87215 -0.41178 85 4XX 0.00287 0.03574 -0.00533 -0.03960 0.02893 86 4YY 0.04442 0.03732 0.04410 -0.02664 -0.03073 87 4ZZ -0.00734 -0.03849 -0.00797 0.01490 0.00822 88 4XY -0.02164 -0.00530 -0.01420 0.01652 0.02687 89 4XZ -0.00672 0.00585 0.00115 0.06582 -0.02258 90 4YZ -0.03171 -0.02408 -0.00389 0.01030 0.01518 91 7 H 1S 0.00256 -0.03788 0.03749 0.00111 -0.08009 92 2S -0.16165 0.09145 0.08597 -0.07018 -0.21259 93 3PX -0.01422 0.01510 -0.01067 0.00930 0.00655 94 3PY -0.02383 -0.00099 0.02104 -0.00509 -0.00902 95 3PZ -0.02015 0.01148 0.01763 0.00952 0.00427 96 8 H 1S -0.00031 0.09676 -0.20349 0.11798 0.11196 97 2S -0.01247 0.07161 -0.01406 -0.05072 0.39180 98 3PX -0.00870 0.03292 0.00435 -0.01953 0.00908 99 3PY 0.01606 -0.00449 -0.01868 -0.01753 0.00796 100 3PZ 0.01075 -0.00665 0.00088 -0.01227 0.00064 101 9 H 1S 0.00052 0.09995 0.19951 -0.12330 0.11244 102 2S 0.01143 0.07129 -0.03930 -0.03576 0.39193 103 3PX 0.00831 0.03285 -0.01964 -0.00523 0.00904 104 3PY 0.01614 0.00453 0.00647 0.02470 -0.00793 105 3PZ 0.01074 0.00686 0.01110 0.00501 -0.00060 106 10 H 1S -0.11448 -0.18568 -0.03906 0.21621 -0.09649 107 2S -0.01584 0.02233 0.13079 0.13643 -0.15541 108 3PX -0.00547 -0.02132 0.00998 -0.02621 0.01412 109 3PY 0.01642 0.00836 0.00279 -0.00416 -0.01219 110 3PZ -0.00994 -0.00504 -0.00882 0.03373 0.00006 111 11 H 1S 0.11537 0.18412 -0.04145 0.21663 -0.09646 112 2S 0.01714 -0.02157 0.13105 0.13601 -0.15537 113 3PX -0.00530 -0.02156 -0.00976 0.02608 -0.01413 114 3PY -0.01654 -0.00834 0.00291 -0.00408 -0.01220 115 3PZ -0.01018 -0.00481 0.00889 -0.03370 -0.00008 116 12 H 1S 0.11730 -0.18311 0.21036 0.06590 -0.09645 117 2S 0.01663 0.02202 0.05737 0.18006 -0.15517 118 3PX 0.00555 -0.02151 -0.02758 -0.00365 0.01410 119 3PY 0.01657 -0.00812 0.00498 -0.00064 0.01222 120 3PZ -0.01025 0.00469 -0.03385 -0.00812 -0.00016 121 13 H 1S -0.00027 0.03811 0.03699 0.00144 -0.08007 122 2S 0.16001 -0.09024 0.08602 -0.07181 -0.21218 123 3PX -0.01418 0.01530 0.01059 -0.00911 -0.00662 124 3PY 0.02383 0.00126 0.02091 -0.00523 -0.00904 125 3PZ -0.02024 0.01138 -0.01767 -0.00931 -0.00428 126 14 H 1S 0.00155 -0.09918 -0.20272 0.11726 0.11228 127 2S 0.01209 -0.07154 -0.01319 -0.05124 0.39155 128 3PX -0.00868 0.03283 -0.00469 0.01975 -0.00904 129 3PY -0.01622 0.00437 -0.01867 -0.01741 0.00793 130 3PZ 0.01082 -0.00679 -0.00086 0.01215 -0.00060 131 15 H 1S 0.00071 -0.09752 0.20052 -0.12364 0.11213 132 2S -0.01181 -0.07137 -0.03842 -0.03626 0.39218 133 3PX 0.00832 0.03294 0.01929 0.00543 -0.00908 134 3PY -0.01598 -0.00465 0.00657 0.02477 -0.00795 135 3PZ 0.01068 0.00671 -0.01122 -0.00505 0.00065 136 16 H 1S 0.00208 0.03768 -0.01581 0.03274 -0.07997 137 2S -0.16076 -0.09363 -0.10268 0.04280 -0.21215 138 3PX 0.01412 0.01527 -0.01326 0.00500 -0.00658 139 3PY 0.02387 -0.00064 0.01442 -0.01615 0.00899 140 3PZ -0.02004 -0.01169 0.00005 0.02003 0.00428 141 17 H 1S 0.00020 -0.03786 -0.01529 0.03246 -0.07996 142 2S 0.15912 0.09240 -0.10417 0.04207 -0.21176 143 3PX 0.01408 0.01547 0.01306 -0.00503 0.00665 144 3PY -0.02387 0.00091 0.01448 -0.01597 0.00901 145 3PZ -0.02012 -0.01159 0.00016 -0.01996 -0.00429 146 18 H 1S -0.11643 0.18471 0.20885 0.06778 -0.09649 147 2S -0.01533 -0.02273 0.05786 0.18002 -0.15523 148 3PX 0.00571 -0.02127 0.02780 0.00352 -0.01409 149 3PY -0.01645 0.00813 0.00500 -0.00050 0.01221 150 3PZ -0.01001 0.00493 0.03385 0.00819 0.00015 51 52 53 54 55 V V V V V Eigenvalues -- 0.65137 0.65743 0.69706 0.70495 0.71614 1 1 C 1S -0.03160 -0.03450 0.00305 0.00789 -0.02100 2 2S 0.30193 0.25314 0.07107 -0.04776 0.11788 3 2PX 0.20099 0.20043 0.35689 -0.44951 -0.26246 4 2PY -0.32107 -0.10061 -0.03597 -0.25519 -0.20243 5 2PZ -0.24661 -0.31006 0.30972 0.16730 -0.07092 6 3S -1.16679 -0.80820 -0.14604 0.28086 -0.68274 7 3PX -0.55060 -0.33061 -0.87474 1.01263 0.69171 8 3PY 0.97369 0.31906 0.22817 0.64537 0.60771 9 3PZ 0.68334 0.65164 -0.86878 -0.40145 0.45124 10 4XX -0.02781 -0.03177 0.03786 0.02189 -0.01160 11 4YY 0.00479 0.01495 -0.03779 -0.02895 -0.02198 12 4ZZ 0.01202 -0.00136 0.00874 0.01500 0.00571 13 4XY -0.01428 -0.02567 0.00438 -0.00971 -0.00908 14 4XZ 0.01334 0.01360 -0.00871 -0.03407 -0.01862 15 4YZ -0.01493 -0.00810 -0.00691 -0.01333 -0.00398 16 2 C 1S 0.02948 -0.00021 -0.02176 0.02412 -0.00010 17 2S -0.29487 0.00192 0.19142 -0.14277 0.00094 18 2PX -0.42505 0.00220 -0.19735 -0.20491 -0.00088 19 2PY -0.00268 -0.48755 0.00360 -0.00049 -0.56487 20 2PZ -0.00069 -0.14952 0.00196 -0.00012 -0.16702 21 3S 1.09142 -0.00710 -0.82649 0.82529 -0.00438 22 3PX 1.18350 -0.00557 0.89547 0.69988 0.00396 23 3PY 0.00466 0.82867 -0.00865 0.00159 1.47232 24 3PZ 0.00077 0.15980 -0.00489 0.00028 0.38550 25 4XX 0.02547 -0.00023 -0.08029 -0.01792 -0.00036 26 4YY 0.01030 -0.00010 0.01415 0.03738 0.00009 27 4ZZ -0.02431 0.00021 0.03101 0.01055 0.00011 28 4XY 0.00020 0.02552 -0.00012 0.00005 0.04904 29 4XZ 0.00017 0.02741 -0.00025 0.00004 0.02857 30 4YZ 0.01370 -0.00013 -0.02091 0.00685 -0.00006 31 3 C 1S -0.03126 0.03492 0.00281 0.00790 0.02096 32 2S 0.29899 -0.25679 0.07232 -0.04800 -0.11645 33 2PX 0.19862 -0.20169 0.35380 -0.44848 0.26626 34 2PY 0.31902 -0.10435 0.03736 0.25500 -0.20223 35 2PZ 0.24336 -0.31410 -0.31015 -0.16770 -0.07314 36 3S -1.15787 0.82111 -0.15754 0.28256 0.67870 37 3PX -0.54610 0.33429 -0.86770 1.01022 -0.70185 38 3PY -0.96725 0.32949 -0.23217 -0.64448 0.60653 39 3PZ -0.67599 0.66174 0.87011 0.40309 0.45803 40 4XX -0.02750 0.03209 0.03758 0.02181 0.01193 41 4YY 0.00452 -0.01510 -0.03800 -0.02893 0.02170 42 4ZZ 0.01206 0.00130 0.00865 0.01507 -0.00570 43 4XY 0.01397 -0.02583 -0.00406 0.00967 -0.00917 44 4XZ -0.01324 0.01380 0.00864 0.03406 -0.01863 45 4YZ -0.01490 0.00824 -0.00729 -0.01331 0.00396 46 4 C 1S 0.03124 -0.03492 0.00286 -0.00787 0.02101 47 2S -0.29892 0.25680 0.07188 0.04785 -0.11686 48 2PX 0.19880 -0.20239 -0.35443 -0.44905 -0.26547 49 2PY -0.31887 0.10418 0.03805 -0.25549 -0.20177 50 2PZ 0.24354 -0.31363 0.31094 -0.16749 0.07388 51 3S 1.15718 -0.82076 -0.15531 -0.28136 0.68040 52 3PX -0.54649 0.33592 0.86933 1.01159 0.69972 53 3PY 0.96692 -0.32899 -0.23378 0.64580 0.60492 54 3PZ -0.67672 0.66047 -0.87194 0.40233 -0.46032 55 4XX 0.02748 -0.03204 0.03749 -0.02176 0.01197 56 4YY -0.00459 0.01506 -0.03792 0.02887 0.02164 57 4ZZ -0.01203 -0.00130 0.00871 -0.01502 -0.00564 58 4XY 0.01399 -0.02578 0.00415 0.00976 0.00914 59 4XZ 0.01322 -0.01376 0.00869 -0.03413 -0.01857 60 4YZ -0.01488 0.00826 0.00724 -0.01335 -0.00401 61 5 C 1S -0.02948 0.00017 -0.02176 -0.02412 -0.00009 62 2S 0.29488 -0.00141 0.19142 0.14277 0.00076 63 2PX -0.42507 0.00265 0.19735 -0.20491 0.00052 64 2PY 0.00346 0.48754 0.00169 -0.00039 -0.56488 65 2PZ -0.00043 -0.14952 -0.00196 0.00059 0.16702 66 3S -1.09146 0.00500 -0.82649 -0.82529 -0.00322 67 3PX 1.18356 -0.00648 -0.89546 0.69987 -0.00357 68 3PY -0.00654 -0.82865 -0.00319 0.00002 1.47236 69 3PZ 0.00024 0.15981 0.00604 -0.00203 -0.38550 70 4XX -0.02547 0.00006 -0.08029 0.01792 -0.00039 71 4YY -0.01030 0.00011 0.01415 -0.03738 0.00019 72 4ZZ 0.02431 -0.00008 0.03101 -0.01055 0.00004 73 4XY 0.00023 0.02552 0.00021 -0.00009 -0.04904 74 4XZ -0.00016 -0.02741 -0.00012 0.00001 0.02857 75 4YZ 0.01370 -0.00010 0.02091 0.00685 0.00015 76 6 C 1S 0.03163 0.03451 0.00300 -0.00792 -0.02095 77 2S -0.30201 -0.25314 0.07151 0.04791 0.11747 78 2PX 0.20081 0.19974 -0.35626 -0.44895 0.26326 79 2PY 0.32125 0.10078 -0.03528 0.25469 -0.20289 80 2PZ -0.24645 -0.31054 -0.30893 0.16751 0.07018 81 3S 1.16752 0.80854 -0.14825 -0.28206 -0.68106 82 3PX -0.55020 -0.32900 0.87310 1.01128 -0.69387 83 3PY -0.97408 -0.31955 0.22656 -0.64405 0.60933 84 3PZ 0.68266 0.65292 0.86695 -0.40221 -0.44898 85 4XX 0.02783 0.03181 0.03795 -0.02195 -0.01156 86 4YY -0.00472 -0.01499 -0.03788 0.02901 -0.02204 87 4ZZ -0.01206 0.00136 0.00868 -0.01505 0.00577 88 4XY -0.01427 -0.02571 -0.00429 -0.00963 0.00910 89 4XZ -0.01335 -0.01363 -0.00866 0.03401 -0.01868 90 4YZ -0.01495 -0.00808 0.00696 -0.01328 0.00394 91 7 H 1S -0.05838 0.04085 -0.06660 0.04534 0.21638 92 2S -0.26172 0.17473 -0.26217 0.02551 0.04035 93 3PX -0.00351 0.00601 -0.02593 -0.01569 -0.01017 94 3PY -0.01317 -0.01136 -0.01212 -0.00419 -0.02131 95 3PZ -0.00328 0.00065 0.00279 -0.00822 -0.00620 96 8 H 1S 0.05543 -0.08044 0.03295 0.15437 -0.05011 97 2S 0.18642 0.01880 0.31040 0.20786 0.06323 98 3PX -0.00219 0.01213 0.04576 -0.00435 0.00404 99 3PY 0.01192 -0.00287 -0.02351 -0.02002 -0.01495 100 3PZ -0.00373 0.00056 -0.00235 0.00265 -0.00516 101 9 H 1S 0.05617 0.07999 0.03199 0.15447 0.05010 102 2S 0.18603 -0.02048 0.31018 0.20743 -0.06028 103 3PX -0.00232 -0.01198 0.04573 -0.00436 -0.00363 104 3PY -0.01197 -0.00266 0.02366 0.01997 -0.01476 105 3PZ 0.00371 0.00052 0.00231 -0.00268 -0.00512 106 10 H 1S 0.10933 0.15545 0.04369 -0.05301 -0.10921 107 2S 0.23145 0.20553 0.44076 -0.06402 -0.23653 108 3PX 0.00319 0.01071 -0.00438 -0.01353 0.01697 109 3PY 0.01001 0.00432 0.00204 0.00549 0.00014 110 3PZ -0.00661 -0.00203 0.03932 0.00130 0.00049 111 11 H 1S -0.10936 -0.15531 0.04413 0.05267 -0.10949 112 2S -0.23156 -0.20476 0.44164 0.06399 -0.23686 113 3PX 0.00321 0.01073 0.00429 -0.01357 -0.01692 114 3PY -0.01002 -0.00431 0.00213 -0.00552 0.00016 115 3PZ -0.00663 -0.00210 -0.03934 0.00127 -0.00050 116 12 H 1S 0.10741 -0.15679 0.04376 -0.05256 0.10985 117 2S 0.22912 -0.20740 0.44339 -0.06437 0.24149 118 3PX 0.00305 -0.01081 -0.00415 -0.01360 -0.01695 119 3PY -0.01002 0.00443 -0.00197 -0.00555 0.00014 120 3PZ 0.00663 -0.00218 -0.03957 -0.00126 0.00010 121 13 H 1S 0.05826 -0.04102 -0.06663 -0.04528 0.21650 122 2S 0.26196 -0.17510 -0.26272 -0.02491 0.04051 123 3PX -0.00351 0.00608 0.02586 -0.01567 0.01018 124 3PY 0.01321 0.01135 -0.01229 0.00420 -0.02134 125 3PZ -0.00332 0.00063 -0.00277 -0.00822 0.00623 126 14 H 1S -0.05523 0.08037 0.03345 -0.15448 -0.04984 127 2S -0.18649 -0.01858 0.31036 -0.20776 0.06335 128 3PX -0.00221 0.01206 -0.04574 -0.00432 -0.00403 129 3PY -0.01190 0.00285 -0.02351 0.02000 -0.01500 130 3PZ -0.00372 0.00054 0.00246 0.00267 0.00515 131 15 H 1S -0.05639 -0.08006 0.03149 -0.15436 0.05036 132 2S -0.18599 0.02070 0.31022 -0.20751 -0.06016 133 3PX -0.00229 -0.01206 -0.04575 -0.00439 0.00364 134 3PY 0.01199 0.00268 0.02366 -0.01999 -0.01471 135 3PZ 0.00372 0.00053 -0.00221 -0.00266 0.00513 136 16 H 1S 0.05886 0.04011 -0.06594 -0.04512 -0.21705 137 2S 0.26461 0.17188 -0.26084 -0.02619 -0.04263 138 3PX -0.00367 -0.00598 0.02602 -0.01572 -0.00999 139 3PY -0.01306 0.01150 0.01225 -0.00412 -0.02120 140 3PZ 0.00330 0.00063 0.00260 0.00818 0.00619 141 17 H 1S -0.05873 -0.04029 -0.06597 0.04507 -0.21718 142 2S -0.26484 -0.17224 -0.26140 0.02558 -0.04278 143 3PX -0.00367 -0.00604 -0.02595 -0.01570 0.01000 144 3PY 0.01309 -0.01148 0.01242 0.00414 -0.02122 145 3PZ 0.00334 0.00061 -0.00258 0.00818 -0.00623 146 18 H 1S -0.10736 0.15692 0.04331 0.05291 0.10956 147 2S -0.22899 0.20818 0.44251 0.06440 0.24115 148 3PX 0.00304 -0.01079 0.00424 -0.01357 0.01700 149 3PY 0.01000 -0.00443 -0.00188 0.00551 0.00012 150 3PZ 0.00660 -0.00211 0.03955 -0.00129 -0.00009 56 57 58 59 60 V V V V V Eigenvalues -- 0.76451 0.76819 0.81145 0.82833 0.83854 1 1 C 1S -0.00068 0.00435 0.00256 0.00758 -0.00321 2 2S 0.03692 -0.02039 0.05668 -0.13099 0.07024 3 2PX -0.01295 -0.43163 -0.02646 0.15964 0.19567 4 2PY -0.02033 -0.13460 0.11439 -0.28521 -0.20650 5 2PZ 0.24303 0.05894 -0.10349 0.23717 0.28923 6 3S -0.55885 0.04770 -0.12974 0.31219 -0.09765 7 3PX -0.09340 1.67319 -0.12954 -0.44145 -0.30987 8 3PY 0.07170 0.59760 -1.04974 0.64274 0.79078 9 3PZ -1.28290 -0.43768 0.17580 -0.42061 -0.75129 10 4XX -0.02511 0.03900 0.00236 -0.00153 0.02538 11 4YY 0.02361 -0.04855 0.06391 0.07961 0.04263 12 4ZZ -0.01881 0.01396 -0.04920 -0.07082 -0.06558 13 4XY 0.00470 -0.02711 -0.04219 -0.07019 -0.02538 14 4XZ 0.01366 -0.00957 -0.01116 -0.01579 0.00299 15 4YZ -0.05470 -0.00546 -0.07092 -0.00876 0.00299 16 2 C 1S -0.00007 0.00002 0.02755 -0.00003 -0.00006 17 2S 0.00084 0.00037 0.04188 0.00013 -0.00011 18 2PX 0.00011 -0.00036 -0.05640 -0.00077 -0.00077 19 2PY 0.07711 -0.39589 0.00060 -0.12350 0.10554 20 2PZ -0.58277 -0.23658 -0.00035 0.30789 -0.44409 21 3S -0.00062 -0.00237 -1.08686 -0.00153 0.00034 22 3PX 0.00264 0.00058 -0.19070 0.00026 -0.00010 23 3PY -0.41744 1.66660 -0.00473 0.17959 -0.34312 24 3PZ 1.89214 0.79700 0.00104 -0.54115 1.48535 25 4XX -0.00018 -0.00010 0.01167 -0.00014 -0.00011 26 4YY 0.00025 -0.00006 -0.09364 -0.00004 0.00004 27 4ZZ -0.00003 0.00016 0.10278 0.00005 -0.00009 28 4XY -0.01310 0.03761 -0.00001 -0.02251 0.03781 29 4XZ 0.03119 -0.03640 -0.00005 0.08498 -0.07100 30 4YZ -0.00008 0.00007 0.03318 0.00024 0.00022 31 3 C 1S 0.00074 -0.00437 0.00263 -0.00771 0.00305 32 2S -0.03607 0.02071 0.05576 0.13159 -0.06966 33 2PX 0.01530 0.43195 -0.02830 -0.15994 -0.19764 34 2PY -0.01838 -0.13493 -0.11482 -0.28639 -0.20856 35 2PZ 0.24115 0.05935 0.10515 0.23554 0.28880 36 3S 0.55826 -0.04566 -0.12786 -0.31431 0.09606 37 3PX 0.08892 -1.67255 -0.12000 0.44115 0.31505 38 3PY 0.06459 0.60057 1.04913 0.64485 0.79478 39 3PZ -1.27621 -0.43811 -0.18104 -0.41895 -0.75328 40 4XX 0.02557 -0.03870 0.00247 0.00161 -0.02553 41 4YY -0.02376 0.04864 0.06374 -0.07946 -0.04285 42 4ZZ 0.01877 -0.01422 -0.04908 0.07032 0.06561 43 4XY 0.00473 -0.02697 0.04252 -0.07044 -0.02585 44 4XZ 0.01356 -0.00952 0.01110 -0.01558 0.00325 45 4YZ 0.05488 0.00524 -0.07093 0.00843 -0.00302 46 4 C 1S 0.00075 0.00436 -0.00259 -0.00772 -0.00319 47 2S -0.03579 -0.02038 -0.05582 0.13148 0.07003 48 2PX -0.01508 0.43130 -0.02775 0.16000 -0.19667 49 2PY -0.01912 0.13514 0.11457 -0.28634 0.20756 50 2PZ -0.24107 0.05954 0.10426 -0.23507 0.28922 51 3S 0.55745 0.04481 0.12749 -0.31379 -0.09731 52 3PX -0.08790 -1.67124 -0.12336 -0.44199 0.31220 53 3PY 0.06898 -0.60191 -1.04867 0.64359 -0.79331 54 3PZ 1.27642 -0.43757 -0.17476 0.41809 -0.75144 55 4XX 0.02546 0.03880 -0.00247 0.00163 0.02555 56 4YY -0.02372 -0.04869 -0.06375 -0.07958 0.04285 57 4ZZ 0.01890 0.01419 0.04916 0.07039 -0.06593 58 4XY -0.00480 -0.02705 0.04230 0.07042 -0.02554 59 4XZ 0.01365 0.00966 -0.01117 -0.01560 -0.00298 60 4YZ -0.05467 0.00533 -0.07083 -0.00838 -0.00306 61 5 C 1S -0.00001 -0.00004 -0.02755 -0.00005 0.00000 62 2S 0.00131 -0.00028 -0.04188 -0.00030 -0.00061 63 2PX 0.00128 0.00052 -0.05640 0.00034 -0.00075 64 2PY 0.07711 0.39589 0.00012 -0.12350 -0.10555 65 2PZ 0.58277 -0.23658 0.00195 -0.30788 -0.44410 66 3S -0.00467 0.00225 1.08687 0.00109 0.00101 67 3PX -0.00526 -0.00455 -0.19071 0.00012 0.00395 68 3PY -0.41744 -1.66659 0.00060 0.17956 0.34312 69 3PZ -1.89213 0.79701 -0.00490 0.54111 1.48535 70 4XX -0.00014 0.00004 -0.01167 0.00005 0.00027 71 4YY -0.00001 0.00004 0.09364 0.00005 -0.00012 72 4ZZ 0.00026 -0.00013 -0.10277 -0.00029 -0.00026 73 4XY 0.01310 0.03761 0.00007 0.02250 0.03781 74 4XZ 0.03119 0.03640 -0.00042 0.08498 0.07101 75 4YZ -0.00006 -0.00010 0.03318 -0.00036 -0.00026 76 6 C 1S -0.00066 -0.00436 -0.00259 0.00757 0.00307 77 2S 0.03720 0.02073 -0.05662 -0.13109 -0.06988 78 2PX 0.01317 -0.43227 -0.02702 -0.15960 0.19664 79 2PY -0.01959 0.13439 -0.11466 -0.28528 0.20749 80 2PZ -0.24311 0.05877 -0.10436 -0.23766 0.28881 81 3S -0.55967 -0.04855 0.13011 0.31270 0.09640 82 3PX 0.09442 1.67448 -0.12617 0.44066 -0.31270 83 3PY 0.06727 -0.59626 1.05022 0.64405 -0.79223 84 3PZ 1.28268 -0.43825 0.18206 0.42150 -0.75310 85 4XX -0.02522 -0.03890 -0.00236 -0.00151 -0.02537 86 4YY 0.02366 0.04850 -0.06390 0.07949 -0.04263 87 4ZZ -0.01869 -0.01398 0.04912 -0.07075 0.06526 88 4XY -0.00463 -0.02703 -0.04241 0.07021 -0.02569 89 4XZ 0.01356 0.00943 0.01110 -0.01576 -0.00325 90 4YZ 0.05491 -0.00537 -0.07102 0.00881 0.00295 91 7 H 1S -0.11922 -0.01315 0.40539 -0.23215 -0.14504 92 2S 0.19571 -0.14886 0.11065 0.91655 0.74965 93 3PX -0.00754 0.02974 0.00931 0.02247 0.01311 94 3PY 0.01078 -0.02643 -0.00576 0.04695 0.03432 95 3PZ -0.02979 -0.00155 0.01232 0.00007 0.00337 96 8 H 1S -0.12366 0.17057 0.24942 -0.17204 0.16893 97 2S -0.67230 -0.20554 -0.09644 0.54571 -0.94228 98 3PX -0.02240 -0.02182 0.00583 0.01688 -0.03324 99 3PY -0.00721 -0.01719 0.03079 0.01722 -0.00425 100 3PZ 0.03753 0.00092 0.03084 -0.02314 0.03138 101 9 H 1S 0.12351 -0.17002 0.24940 0.17079 -0.17056 102 2S 0.67468 0.20628 -0.09413 -0.54460 0.94333 103 3PX 0.02260 0.02195 0.00590 -0.01675 0.03326 104 3PY -0.00698 -0.01724 -0.03076 0.01710 -0.00441 105 3PZ 0.03756 0.00085 -0.03076 -0.02304 0.03156 106 10 H 1S 0.03455 -0.05987 0.13639 -0.22363 0.22172 107 2S 0.74977 -0.00139 -0.17718 0.48423 -0.72257 108 3PX 0.00819 0.00996 0.01030 -0.01452 -0.01858 109 3PY -0.03903 0.00724 0.03961 0.00083 0.01556 110 3PZ 0.02773 0.00411 0.00328 0.03559 -0.04130 111 11 H 1S 0.03451 0.05951 -0.13602 -0.22362 -0.22381 112 2S 0.74954 0.00179 0.18014 0.48452 0.72290 113 3PX -0.00816 0.00993 0.01020 0.01457 -0.01865 114 3PY -0.03892 -0.00723 -0.03961 0.00080 -0.01557 115 3PZ -0.02778 0.00403 0.00316 -0.03558 -0.04148 116 12 H 1S -0.03445 0.06006 0.13513 0.22087 -0.22451 117 2S -0.74541 0.00083 -0.17810 -0.48197 0.72484 118 3PX -0.00833 -0.00985 0.01033 0.01464 0.01862 119 3PY -0.03892 0.00712 -0.03969 0.00088 0.01556 120 3PZ 0.02754 0.00400 -0.00326 0.03526 -0.04157 121 13 H 1S -0.11836 0.01296 -0.40467 -0.23262 0.14348 122 2S 0.19655 0.14778 -0.10980 0.91644 -0.74655 123 3PX 0.00745 0.02980 0.00929 -0.02243 0.01294 124 3PY 0.01077 0.02638 0.00578 0.04695 -0.03413 125 3PZ 0.02975 -0.00156 0.01241 -0.00007 0.00351 126 14 H 1S -0.12304 -0.17024 -0.24844 -0.17235 -0.17043 127 2S -0.67235 0.20708 0.09233 0.54598 0.94226 128 3PX 0.02230 -0.02193 0.00604 -0.01680 -0.03320 129 3PY -0.00713 0.01717 -0.03086 0.01719 0.00438 130 3PZ -0.03763 0.00092 0.03068 0.02321 0.03155 131 15 H 1S 0.12412 0.17034 -0.25036 0.17048 0.16907 132 2S 0.67464 -0.20475 0.09825 -0.54428 -0.94338 133 3PX -0.02270 0.02184 0.00570 0.01682 0.03330 134 3PY -0.00706 0.01726 0.03070 0.01713 0.00428 135 3PZ -0.03745 0.00085 -0.03091 0.02297 0.03139 136 16 H 1S 0.12003 -0.01446 -0.40547 0.23089 -0.14420 137 2S -0.19994 -0.14985 -0.10959 -0.91580 0.74668 138 3PX -0.00731 -0.02973 0.00940 0.02236 -0.01297 139 3PY 0.01098 0.02644 -0.00586 0.04685 -0.03426 140 3PZ 0.02980 -0.00158 -0.01223 -0.00010 0.00337 141 17 H 1S 0.11917 0.01426 0.40476 0.23135 0.14265 142 2S -0.20080 0.14880 0.10873 -0.91563 -0.74362 143 3PX 0.00722 -0.02979 0.00938 -0.02232 -0.01279 144 3PY 0.01098 -0.02639 0.00588 0.04685 0.03406 145 3PZ -0.02976 -0.00159 -0.01233 0.00010 0.00350 146 18 H 1S -0.03449 -0.06042 -0.13546 0.22086 0.22243 147 2S -0.74564 -0.00041 0.17510 -0.48164 -0.72454 148 3PX 0.00836 -0.00988 0.01043 -0.01459 0.01854 149 3PY -0.03903 -0.00712 0.03968 0.00091 -0.01556 150 3PZ -0.02748 0.00408 -0.00338 -0.03527 -0.04139 61 62 63 64 65 V V V V V Eigenvalues -- 0.84160 0.87179 0.87636 0.89452 0.91660 1 1 C 1S 0.01919 -0.00308 -0.01185 0.01182 0.00310 2 2S -0.03815 0.13963 0.21265 -0.05969 -0.08496 3 2PX 0.09229 -0.24075 -0.02393 -0.16811 0.04769 4 2PY -0.18123 0.26875 -0.06580 0.13738 -0.03291 5 2PZ -0.19667 -0.36066 0.31796 -0.12968 -0.09310 6 3S 0.20518 -0.37868 -0.38939 -0.45863 -0.04026 7 3PX -0.16848 0.44130 0.59265 0.70679 -0.23424 8 3PY 0.17233 -0.78547 0.14611 -0.31925 0.22349 9 3PZ 0.08329 0.75827 -0.64732 0.36876 0.29930 10 4XX -0.01263 -0.02387 0.02533 -0.02813 -0.06219 11 4YY -0.01067 -0.05613 0.03011 -0.01156 -0.02584 12 4ZZ 0.07145 0.08415 -0.05583 0.03133 0.07265 13 4XY -0.04310 0.04901 0.00348 0.00702 -0.01907 14 4XZ 0.03621 -0.00686 -0.02787 0.04570 -0.01386 15 4YZ 0.01765 0.02191 -0.02002 -0.07381 0.02112 16 2 C 1S 0.02012 -0.00367 -0.00009 0.00012 0.01449 17 2S 0.03637 0.16412 0.00073 0.00031 -0.71127 18 2PX 0.18669 -0.16286 -0.00067 0.00155 0.39787 19 2PY -0.00023 0.00050 -0.29428 -0.14565 -0.00038 20 2PZ -0.00003 0.00002 0.42345 0.28211 -0.00043 21 3S -0.07823 -0.47333 -0.00011 -0.00114 1.76934 22 3PX 0.08382 0.38408 0.00113 -0.00214 -0.56959 23 3PY -0.00083 -0.00235 0.86500 0.82317 0.00237 24 3PZ 0.00149 -0.00140 -0.54816 -0.33471 0.00224 25 4XX 0.01764 -0.04227 -0.00010 0.00013 0.01444 26 4YY -0.00496 0.03985 0.00028 -0.00025 -0.08830 27 4ZZ 0.03822 0.00465 -0.00025 0.00042 0.04434 28 4XY 0.00013 0.00003 -0.01655 -0.04860 0.00009 29 4XZ -0.00011 -0.00009 0.11532 0.12517 -0.00006 30 4YZ -0.07624 0.01656 0.00010 0.00007 -0.08536 31 3 C 1S 0.01923 -0.00307 0.01187 -0.01176 0.00312 32 2S -0.03765 0.13938 -0.21312 0.06167 -0.08484 33 2PX 0.08938 -0.24098 0.02246 0.16987 0.04767 34 2PY 0.17718 -0.26801 -0.06650 0.13966 0.03138 35 2PZ 0.20034 0.35934 0.31851 -0.12972 0.09397 36 3S 0.20028 -0.37807 0.39099 0.45651 -0.04237 37 3PX -0.16229 0.44625 -0.58872 -0.71017 -0.23835 38 3PY -0.16141 0.78329 0.14556 -0.31736 -0.21770 39 3PZ -0.09101 -0.75521 -0.64909 0.36956 -0.30197 40 4XX -0.01276 -0.02381 -0.02517 0.02807 -0.06219 41 4YY -0.01138 -0.05592 -0.03035 0.01217 -0.02602 42 4ZZ 0.07221 0.08388 0.05590 -0.03145 0.07279 43 4XY 0.04247 -0.04875 0.00321 0.00725 0.01888 44 4XZ -0.03657 0.00669 -0.02797 0.04592 0.01351 45 4YZ 0.01738 0.02172 0.02027 0.07360 0.02095 46 4 C 1S 0.01918 0.00313 -0.01191 -0.01172 -0.00312 47 2S -0.03729 -0.14011 0.21306 0.06097 0.08544 48 2PX -0.09033 -0.24069 0.02275 -0.16996 0.04803 49 2PY 0.17848 0.26872 0.06647 0.14046 -0.03225 50 2PZ -0.19857 0.35839 0.31861 0.13049 0.09441 51 3S 0.20034 0.37878 -0.39148 0.45885 0.04017 52 3PX 0.16290 0.44458 -0.58902 0.70946 -0.23866 53 3PY -0.16639 -0.78514 -0.14625 -0.32167 0.22002 54 3PZ 0.08614 -0.75198 -0.64857 -0.37167 -0.30426 55 4XX -0.01271 0.02366 0.02522 0.02813 0.06226 56 4YY -0.01111 0.05605 0.03032 0.01212 0.02587 57 4ZZ 0.07185 -0.08384 -0.05604 -0.03143 -0.07274 58 4XY -0.04263 -0.04893 0.00325 -0.00716 0.01909 59 4XZ -0.03645 -0.00676 0.02803 0.04589 -0.01362 60 4YZ -0.01731 0.02161 0.02015 -0.07379 0.02108 61 5 C 1S 0.02012 0.00367 0.00008 -0.00003 -0.01449 62 2S 0.03636 -0.16411 -0.00189 0.00239 0.71126 63 2PX -0.18670 -0.16286 0.00038 -0.00147 0.39787 64 2PY -0.00012 0.00006 0.29428 -0.14565 0.00022 65 2PZ -0.00153 0.00044 0.42346 -0.28210 0.00044 66 3S -0.07827 0.47333 0.00283 -0.00308 -1.76931 67 3PX -0.08379 0.38407 -0.00120 0.00205 -0.56959 68 3PY -0.00006 -0.00047 -0.86500 0.82316 -0.00123 69 3PZ 0.00592 -0.00287 -0.54816 0.33471 0.00138 70 4XX 0.01764 0.04227 -0.00026 0.00067 -0.01444 71 4YY -0.00496 -0.03985 -0.00033 0.00002 0.08830 72 4ZZ 0.03823 -0.00465 0.00048 -0.00038 -0.04433 73 4XY 0.00016 -0.00003 -0.01655 0.04860 -0.00018 74 4XZ 0.00025 0.00005 -0.11532 0.12517 -0.00069 75 4YZ 0.07624 0.01656 0.00027 -0.00047 -0.08535 76 6 C 1S 0.01924 0.00302 0.01181 0.01186 -0.00309 77 2S -0.03850 -0.13889 -0.21271 -0.06040 0.08436 78 2PX -0.09135 -0.24104 -0.02364 0.16803 0.04733 79 2PY -0.17992 -0.26804 0.06583 0.13658 0.03204 80 2PZ 0.19846 -0.36162 0.31785 0.12892 -0.09267 81 3S 0.20512 0.37798 0.38890 -0.45628 0.04245 82 3PX 0.16788 0.44298 0.59235 -0.70752 -0.23394 83 3PY 0.16725 0.78363 -0.14542 -0.31497 -0.22117 84 3PZ -0.08817 0.76150 -0.64784 -0.36665 0.29701 85 4XX -0.01268 0.02401 -0.02528 -0.02807 0.06212 86 4YY -0.01094 0.05600 -0.03014 -0.01161 0.02599 87 4ZZ 0.07181 -0.08420 0.05569 0.03135 -0.07270 88 4XY 0.04294 0.04883 0.00344 -0.00712 -0.01885 89 4XZ 0.03633 0.00679 0.02781 0.04573 0.01375 90 4YZ -0.01772 0.02202 -0.02013 0.07362 0.02099 91 7 H 1S 0.20840 -0.20734 -0.04224 -0.14550 -0.08628 92 2S -0.22872 1.01444 -0.03568 -0.38840 -0.04258 93 3PX -0.02237 0.03554 -0.00096 -0.01333 -0.01565 94 3PY -0.02064 0.03973 0.00032 -0.01343 0.00646 95 3PZ 0.01772 -0.00757 -0.00436 -0.03399 -0.00560 96 8 H 1S 0.30770 0.00091 -0.27603 -0.37541 0.38784 97 2S -0.12386 0.29466 0.79696 0.71071 -0.92434 98 3PX -0.00487 0.01063 0.02908 0.03998 -0.02649 99 3PY -0.01661 0.02253 0.00943 0.00632 -0.01930 100 3PZ 0.02941 -0.00135 -0.03440 -0.01631 0.05483 101 9 H 1S 0.30672 0.00046 0.27382 0.37837 0.38737 102 2S -0.12168 0.29459 -0.79399 -0.71418 -0.92255 103 3PX -0.00469 0.01066 -0.02903 -0.04011 -0.02642 104 3PY 0.01671 -0.02257 0.00938 0.00627 0.01930 105 3PZ -0.02944 0.00136 -0.03413 -0.01669 -0.05479 106 10 H 1S 0.39995 -0.18034 0.20462 0.26976 -0.19717 107 2S -0.29961 0.77524 -0.71158 -0.47274 0.44602 108 3PX -0.00375 0.01540 -0.01456 -0.02566 -0.00279 109 3PY 0.01074 -0.00477 -0.00834 -0.03235 -0.00643 110 3PZ -0.04290 0.03812 -0.03962 -0.02776 0.01558 111 11 H 1S 0.39854 0.17975 -0.20521 0.26986 0.19670 112 2S -0.29487 -0.77306 0.71179 -0.47396 -0.44713 113 3PX 0.00361 0.01534 -0.01455 0.02573 -0.00286 114 3PY 0.01068 0.00477 0.00839 -0.03247 0.00646 115 3PZ 0.04265 0.03802 -0.03966 0.02779 0.01564 116 12 H 1S 0.40041 -0.17869 -0.20590 -0.27036 -0.19695 117 2S -0.29784 0.76863 0.71448 0.47814 0.45005 118 3PX -0.00358 0.01524 0.01467 0.02576 -0.00273 119 3PY -0.01049 0.00471 -0.00839 -0.03247 0.00641 120 3PZ 0.04293 -0.03780 -0.03975 -0.02784 -0.01577 121 13 H 1S 0.20923 0.20805 0.04164 -0.14583 0.08584 122 2S -0.23304 -1.01540 0.03590 -0.39051 0.04522 123 3PX 0.02243 0.03553 -0.00099 0.01335 -0.01569 124 3PY -0.02088 -0.03981 -0.00026 -0.01352 -0.00633 125 3PZ -0.01767 -0.00757 -0.00430 0.03401 -0.00569 126 14 H 1S 0.30711 -0.00084 0.27598 -0.37745 -0.38614 127 2S -0.11964 -0.29527 -0.79728 0.71338 0.92109 128 3PX 0.00469 0.01064 0.02903 -0.03996 -0.02624 129 3PY -0.01659 -0.02259 -0.00950 0.00635 0.01932 130 3PZ -0.02929 -0.00136 -0.03444 0.01666 0.05478 131 15 H 1S 0.30733 -0.00053 -0.27388 0.37633 -0.38906 132 2S -0.12593 -0.29398 0.79367 -0.71150 0.92577 133 3PX 0.00487 0.01065 -0.02907 0.04013 -0.02668 134 3PY 0.01673 0.02251 -0.00931 0.00624 -0.01928 135 3PZ 0.02957 0.00135 -0.03409 0.01634 -0.05483 136 16 H 1S 0.20905 0.20792 -0.04132 0.14909 0.08660 137 2S -0.23600 -1.01555 -0.03758 0.38337 0.04272 138 3PX 0.02258 0.03554 0.00102 -0.01316 -0.01561 139 3PY 0.02095 0.03980 -0.00027 -0.01304 0.00642 140 3PZ 0.01764 0.00770 -0.00431 0.03405 0.00553 141 17 H 1S 0.20984 -0.20863 0.04071 0.14944 -0.08617 142 2S -0.24032 1.01649 0.03779 0.38545 -0.04535 143 3PX -0.02265 0.03554 0.00105 0.01318 -0.01565 144 3PY 0.02119 -0.03987 0.00021 -0.01312 -0.00629 145 3PZ -0.01759 0.00770 -0.00426 -0.03407 0.00562 146 18 H 1S 0.40184 0.17928 0.20530 -0.27025 0.19742 147 2S -0.30259 -0.77081 -0.71426 0.47689 -0.44895 148 3PX 0.00373 0.01530 0.01467 -0.02569 -0.00266 149 3PY -0.01055 -0.00470 0.00834 -0.03236 -0.00638 150 3PZ -0.04318 -0.03791 -0.03971 0.02782 -0.01571 66 67 68 69 70 V V V V V Eigenvalues -- 0.92198 0.93196 0.93877 0.94484 0.95626 1 1 C 1S -0.01535 0.00023 -0.01272 -0.00933 -0.01878 2 2S 0.38926 0.12016 0.54359 0.33063 0.59181 3 2PX -0.03739 0.10792 -0.10212 -0.03570 -0.05111 4 2PY 0.24341 -0.28680 0.21893 0.12820 0.16979 5 2PZ 0.23807 0.16865 0.04289 0.08418 0.19648 6 3S -0.68285 -0.07926 -1.34204 -0.78310 -1.51857 7 3PX -0.22719 -0.05748 -0.11079 0.07497 0.11330 8 3PY -0.60519 0.24472 -0.44980 -0.23306 -0.37550 9 3PZ -0.71467 -0.31346 0.07931 -0.22223 -0.39484 10 4XX 0.04547 0.00605 0.02929 0.02933 0.03924 11 4YY -0.01295 0.09567 -0.00368 -0.02387 0.00766 12 4ZZ -0.02538 -0.08756 -0.00168 0.00570 -0.04433 13 4XY 0.08255 -0.02960 0.05913 0.01322 0.03381 14 4XZ -0.04221 -0.03793 -0.00471 -0.03771 -0.01774 15 4YZ -0.01334 -0.00962 0.06367 0.00929 0.01624 16 2 C 1S 0.00011 0.00370 -0.00009 0.02218 0.01447 17 2S -0.00184 0.00383 0.00211 -0.64630 -0.27069 18 2PX 0.00221 0.27613 -0.00314 0.30607 0.06191 19 2PY 0.05253 0.00113 0.11287 0.00035 -0.00017 20 2PZ 0.20444 -0.00138 -0.06521 -0.00073 0.00041 21 3S 0.00583 0.36473 -0.00819 1.48521 0.68000 22 3PX -0.00401 -0.58253 0.00679 -0.59615 -0.14047 23 3PY -0.62451 -0.00289 -0.25716 0.00041 -0.00037 24 3PZ -0.35428 -0.00213 -0.05964 0.00073 -0.00105 25 4XX 0.00018 0.06137 -0.00046 -0.03716 -0.01893 26 4YY -0.00037 -0.04615 0.00061 -0.05163 0.00393 27 4ZZ 0.00031 0.00960 -0.00026 0.07585 0.02915 28 4XY -0.01898 0.00069 0.05517 0.00018 -0.00002 29 4XZ 0.08121 -0.00128 -0.04218 -0.00025 0.00003 30 4YZ -0.00001 0.07286 -0.00046 -0.05348 0.00478 31 3 C 1S 0.01535 0.00046 0.01274 -0.00935 -0.01875 32 2S -0.38724 0.11395 -0.54718 0.32908 0.59142 33 2PX 0.03858 0.10782 0.10114 -0.03499 -0.05119 34 2PY 0.24563 0.28770 0.21518 -0.12748 -0.16969 35 2PZ 0.23648 -0.16896 0.04619 -0.08568 -0.19577 36 3S 0.68089 -0.06843 1.34770 -0.77707 -1.51804 37 3PX 0.22671 -0.05080 0.10974 0.07471 0.11398 38 3PY -0.60784 -0.24699 -0.44757 0.23182 0.37406 39 3PZ -0.71137 0.32120 0.07337 0.22771 0.39262 40 4XX -0.04523 0.00544 -0.02938 0.02938 0.03907 41 4YY 0.01351 0.09562 0.00217 -0.02385 0.00764 42 4ZZ 0.02483 -0.08725 0.00299 0.00548 -0.04410 43 4XY 0.08287 0.02984 0.05880 -0.01318 -0.03386 44 4XZ -0.04179 0.03794 -0.00571 0.03799 0.01778 45 4YZ 0.01341 -0.01144 -0.06352 0.00892 0.01619 46 4 C 1S 0.01535 0.00023 -0.01267 -0.00941 0.01877 47 2S -0.38622 0.12251 0.54346 0.33243 -0.59162 48 2PX -0.03792 -0.10646 0.10235 0.03559 -0.05091 49 2PY 0.24472 0.28440 -0.21891 -0.12889 0.16954 50 2PZ -0.23702 0.16972 0.04324 0.08552 -0.19636 51 3S 0.67824 -0.08965 -1.34208 -0.78563 1.51784 52 3PX -0.22792 0.05400 0.11002 -0.07290 0.11230 53 3PY -0.60529 -0.23902 0.44966 0.23488 -0.37391 54 3PZ 0.71301 -0.31896 0.07904 -0.22581 0.39496 55 4XX -0.04516 0.00602 0.02917 0.02951 -0.03915 56 4YY 0.01356 0.09565 -0.00372 -0.02392 -0.00755 57 4ZZ 0.02481 -0.08755 -0.00147 0.00562 0.04411 58 4XY -0.08272 -0.02889 0.05918 0.01359 -0.03392 59 4XZ -0.04173 0.03796 0.00479 0.03800 -0.01779 60 4YZ -0.01342 0.01023 -0.06358 -0.00932 0.01631 61 5 C 1S 0.00005 0.00370 -0.00012 0.02218 -0.01447 62 2S -0.00003 0.00382 0.00188 -0.64631 0.27068 63 2PX -0.00141 -0.27613 0.00309 -0.30608 0.06190 64 2PY 0.05254 -0.00028 -0.11288 -0.00031 0.00029 65 2PZ -0.20443 0.00102 -0.06524 0.00074 0.00037 66 3S 0.00208 0.36475 -0.00707 1.48526 -0.67997 67 3PX 0.00222 0.58252 -0.00703 0.59616 -0.14045 68 3PY -0.62453 0.00118 0.25717 0.00228 -0.00165 69 3PZ 0.35427 -0.00230 -0.05963 -0.00264 -0.00121 70 4XX 0.00032 0.06137 -0.00021 -0.03716 0.01893 71 4YY -0.00004 -0.04615 0.00035 -0.05163 -0.00393 72 4ZZ -0.00008 0.00960 -0.00036 0.07585 -0.02915 73 4XY 0.01898 -0.00002 0.05518 0.00023 -0.00005 74 4XZ 0.08120 -0.00065 0.04219 0.00028 -0.00016 75 4YZ -0.00035 -0.07286 0.00022 0.05348 0.00478 76 6 C 1S -0.01535 0.00046 0.01279 -0.00927 0.01875 77 2S 0.39030 0.11160 -0.54725 0.32727 -0.59162 78 2PX 0.03805 -0.10928 -0.10088 0.03509 -0.05140 79 2PY 0.24433 -0.29009 -0.21515 0.12679 -0.16994 80 2PZ -0.23753 -0.16790 0.04581 -0.08434 0.19588 81 3S -0.68553 -0.05807 1.34745 -0.77454 1.51878 82 3PX 0.22599 0.05427 -0.11056 -0.07678 0.11499 83 3PY -0.60775 0.25267 0.44758 -0.22996 0.37566 84 3PZ 0.71301 0.31570 0.07377 0.22415 -0.39249 85 4XX 0.04553 0.00547 -0.02950 0.02920 -0.03916 86 4YY -0.01290 0.09563 0.00214 -0.02380 -0.00775 87 4ZZ -0.02541 -0.08726 0.00320 0.00556 0.04431 88 4XY -0.08270 0.03055 0.05873 -0.01280 0.03375 89 4XZ -0.04226 -0.03792 0.00563 -0.03769 0.01772 90 4YZ 0.01333 0.01083 0.06362 -0.00890 0.01611 91 7 H 1S 0.29071 0.36849 0.39705 -0.21800 -0.27183 92 2S -0.69240 -0.57330 -0.85032 0.48753 0.70856 93 3PX -0.01161 -0.01103 -0.03374 -0.00120 0.03054 94 3PY -0.03766 -0.04138 -0.04305 0.03486 0.03683 95 3PZ 0.01389 -0.00618 0.02661 -0.01702 -0.01226 96 8 H 1S -0.19966 0.04404 0.14366 0.39851 0.15353 97 2S 0.41500 -0.30366 -0.20248 -0.90266 -0.33304 98 3PX 0.01211 -0.03067 -0.00696 -0.01264 -0.00714 99 3PY -0.00810 0.01423 -0.02140 -0.02772 -0.01332 100 3PZ -0.01485 0.00470 0.00195 0.05817 0.02223 101 9 H 1S 0.20292 0.03620 -0.14653 0.39719 0.15360 102 2S -0.42289 -0.29394 0.21297 -0.89966 -0.33424 103 3PX -0.01244 -0.03015 0.00762 -0.01260 -0.00713 104 3PY -0.00801 -0.01452 -0.02128 0.02760 0.01336 105 3PZ -0.01529 -0.00461 0.00232 -0.05805 -0.02230 106 10 H 1S -0.24635 -0.28606 0.22398 -0.14052 0.34152 107 2S 0.82142 0.62436 -0.38151 0.41808 -0.94604 108 3PX 0.01065 -0.00134 -0.00438 0.01440 -0.01576 109 3PY 0.01097 -0.00127 -0.02039 0.00457 -0.01563 110 3PZ 0.04443 0.02702 -0.03185 0.02192 -0.05014 111 11 H 1S -0.24596 -0.29027 -0.21833 -0.14142 -0.34187 112 2S 0.82160 0.63072 0.36892 0.41873 0.94800 113 3PX -0.01067 0.00130 -0.00431 -0.01439 -0.01580 114 3PY 0.01104 -0.00094 0.02036 0.00471 0.01577 115 3PZ -0.04442 -0.02757 -0.03126 -0.02204 -0.05020 116 12 H 1S 0.24344 -0.28985 -0.21811 -0.14289 0.34146 117 2S -0.81596 0.63536 0.36851 0.42309 -0.94689 118 3PX -0.01062 -0.00136 0.00438 0.01451 -0.01586 119 3PY 0.01104 0.00115 -0.02037 -0.00486 0.01584 120 3PZ 0.04412 -0.02774 -0.03119 -0.02223 0.05012 121 13 H 1S 0.29022 0.36257 -0.40152 -0.22064 0.27223 122 2S -0.68999 -0.56038 0.85621 0.49322 -0.70842 123 3PX 0.01147 0.01054 -0.03389 0.00100 0.03050 124 3PY -0.03760 -0.04068 0.04352 0.03516 -0.03687 125 3PZ -0.01383 0.00665 0.02633 0.01716 -0.01223 126 14 H 1S -0.20070 0.04117 -0.14672 0.39762 -0.15334 127 2S 0.41755 -0.30099 0.21336 -0.90154 0.33247 128 3PX -0.01214 0.03051 -0.00753 0.01247 -0.00707 129 3PY -0.00797 0.01451 0.02135 -0.02758 0.01330 130 3PZ 0.01500 -0.00475 0.00238 -0.05818 0.02223 131 15 H 1S 0.20187 0.03909 0.14356 0.39809 -0.15379 132 2S -0.42032 -0.29663 -0.20224 -0.90082 0.33479 133 3PX 0.01241 0.03031 0.00706 0.01277 -0.00719 134 3PY -0.00814 -0.01424 0.02134 0.02774 -0.01337 135 3PZ 0.01515 0.00456 0.00190 0.05805 -0.02230 136 16 H 1S -0.28904 0.36914 0.39731 -0.21654 0.27132 137 2S 0.69095 -0.58035 -0.85008 0.48512 -0.70878 138 3PX -0.01149 0.01127 0.03369 0.00123 0.03053 139 3PY -0.03750 0.04171 0.04304 -0.03469 0.03681 140 3PZ -0.01410 -0.00645 0.02671 -0.01695 0.01233 141 17 H 1S -0.28855 0.36322 -0.40179 -0.21918 -0.27172 142 2S 0.68851 -0.56745 0.85613 0.49083 0.70862 143 3PX 0.01136 -0.01078 0.03384 -0.00103 0.03048 144 3PY -0.03743 0.04100 -0.04351 -0.03499 -0.03685 145 3PZ 0.01403 0.00692 0.02642 0.01709 0.01231 146 18 H 1S 0.24384 -0.28564 0.22376 -0.14200 -0.34112 147 2S -0.81578 0.62900 -0.38123 0.42244 0.94495 148 3PX 0.01060 0.00140 0.00445 -0.01453 -0.01582 149 3PY 0.01097 0.00148 0.02040 -0.00472 -0.01570 150 3PZ -0.04413 0.02719 -0.03178 0.02211 0.05006 71 72 73 74 75 V V V V V Eigenvalues -- 0.98850 1.10977 1.15052 1.25257 1.26537 1 1 C 1S -0.02585 -0.00175 -0.02880 0.01212 0.01315 2 2S -0.81424 0.02689 -0.53882 0.15137 0.04841 3 2PX 0.07892 -0.05226 0.17017 -0.02962 0.01015 4 2PY -0.11096 -0.12405 -0.17407 -0.00296 0.02488 5 2PZ 0.03810 0.05684 0.07261 0.04575 -0.02217 6 3S 1.52414 0.22512 2.12401 -0.50632 -0.31740 7 3PX -0.29100 0.72564 -1.40305 -0.04354 0.11765 8 3PY 0.41319 1.17578 0.24558 0.05739 -0.03561 9 3PZ 0.05496 -0.79980 -0.88084 -0.01357 0.02207 10 4XX -0.06204 -0.11378 -0.01460 -0.21374 0.01899 11 4YY -0.04410 0.00965 -0.10621 0.13975 -0.00876 12 4ZZ -0.03587 0.11003 0.05200 0.10017 0.01177 13 4XY -0.04493 0.05149 0.10732 -0.00360 0.13685 14 4XZ 0.02300 -0.09049 0.02648 -0.18344 -0.00565 15 4YZ -0.00389 0.00233 -0.06084 0.03745 -0.27764 16 2 C 1S -0.02047 0.00002 0.00001 -0.00740 -0.01613 17 2S -0.73520 0.00204 0.00011 0.06529 -0.24287 18 2PX 0.05666 0.00040 -0.00004 0.01218 0.03583 19 2PY 0.00002 0.06821 0.04227 -0.00021 0.00013 20 2PZ -0.00021 -0.31758 0.06942 0.00136 0.00013 21 3S 1.22856 -0.00159 0.00126 0.17094 0.76023 22 3PX -0.26415 -0.00117 0.00053 -0.00750 -0.04889 23 3PY 0.00005 0.25334 -1.79131 -0.00153 -0.00794 24 3PZ 0.00147 2.00902 -0.15903 -0.00880 -0.00124 25 4XX -0.04665 0.00138 0.00036 0.30201 -0.16682 26 4YY -0.07483 -0.00077 0.00035 -0.21649 -0.05202 27 4ZZ -0.01031 -0.00025 -0.00062 -0.07962 0.18070 28 4XY -0.00003 -0.00639 -0.02897 0.00000 -0.00012 29 4XZ 0.00014 0.10064 0.03764 -0.00037 0.00003 30 4YZ -0.03883 0.00075 -0.00066 0.10859 0.19046 31 3 C 1S -0.02586 0.00195 0.02868 0.01206 0.01351 32 2S -0.81487 -0.02297 0.53787 0.15085 0.05460 33 2PX 0.07926 0.05153 -0.17014 -0.02969 0.00921 34 2PY 0.11117 -0.12383 -0.17318 0.00417 -0.02540 35 2PZ -0.03789 0.05634 0.07225 -0.04648 0.02284 36 3S 1.52689 -0.23556 -2.11903 -0.50103 -0.33687 37 3PX -0.29160 -0.72349 1.40455 -0.03634 0.12888 38 3PY -0.41300 1.17706 0.23974 -0.06833 0.03426 39 3PZ -0.05687 -0.80150 -0.87992 0.02157 -0.02673 40 4XX -0.06189 0.11236 0.01459 -0.21575 0.01878 41 4YY -0.04415 -0.00801 0.10596 0.14012 -0.00746 42 4ZZ -0.03600 -0.10961 -0.05196 0.10176 0.01161 43 4XY 0.04507 0.05129 0.10815 0.00341 -0.13551 44 4XZ -0.02309 -0.08872 0.02652 0.18456 0.00628 45 4YZ -0.00374 -0.00213 0.06294 0.03784 -0.27676 46 4 C 1S -0.02586 -0.00189 0.02872 -0.01203 0.01358 47 2S -0.81489 0.02391 0.53890 -0.15028 0.05546 48 2PX -0.07922 0.05191 0.17020 -0.02980 -0.00926 49 2PY 0.11132 0.12388 -0.17380 -0.00405 -0.02538 50 2PZ 0.03773 0.05605 -0.07233 -0.04645 -0.02281 51 3S 1.52694 0.23236 -2.12279 0.50027 -0.34010 52 3PX 0.29176 -0.72724 -1.40340 -0.03594 -0.12829 53 3PY -0.41367 -1.17647 0.24475 0.06798 0.03473 54 3PZ 0.05727 -0.79893 0.88112 0.02109 0.02704 55 4XX -0.06199 -0.11233 0.01460 0.21581 0.01937 56 4YY -0.04411 0.00826 0.10612 -0.14020 -0.00731 57 4ZZ -0.03591 0.10946 -0.05203 -0.10164 0.01102 58 4XY -0.04505 0.05140 -0.10819 0.00280 0.13547 59 4XZ -0.02302 0.08877 0.02657 -0.18452 0.00591 60 4YZ 0.00372 -0.00186 -0.06306 0.03741 0.27683 61 5 C 1S -0.02047 -0.00010 0.00004 0.00740 -0.01613 62 2S -0.73521 -0.00305 0.00060 -0.06528 -0.24286 63 2PX -0.05666 -0.00067 0.00029 0.01218 -0.03583 64 2PY -0.00018 -0.06821 0.04226 0.00006 0.00008 65 2PZ -0.00013 -0.31757 -0.06942 0.00142 0.00013 66 3S 1.22859 0.00728 -0.00146 -0.17099 0.76017 67 3PX 0.26415 0.00336 -0.00090 -0.00752 0.04889 68 3PY 0.00034 -0.25331 -1.79131 0.00174 -0.00849 69 3PZ -0.00082 2.00902 0.15907 -0.00861 0.00069 70 4XX -0.04665 -0.00137 0.00073 -0.30201 -0.16682 71 4YY -0.07483 0.00047 0.00016 0.21649 -0.05202 72 4ZZ -0.01031 0.00046 -0.00074 0.07962 0.18070 73 4XY 0.00011 -0.00638 0.02897 0.00066 -0.00008 74 4XZ 0.00030 -0.10064 0.03763 0.00131 0.00033 75 4YZ 0.03883 0.00056 0.00060 0.10859 -0.19046 76 6 C 1S -0.02585 0.00181 -0.02875 -0.01214 0.01307 77 2S -0.81421 -0.02594 -0.53779 -0.15194 0.04756 78 2PX -0.07896 -0.05187 -0.17011 -0.02951 -0.01010 79 2PY -0.11082 0.12401 -0.17345 0.00308 0.02490 80 2PZ -0.03826 0.05714 -0.07253 0.04578 0.02219 81 3S 1.52406 -0.22838 2.12024 0.50711 -0.31418 82 3PX 0.29084 0.72184 1.40423 -0.04391 -0.11823 83 3PY 0.41253 -1.17639 0.24053 -0.05774 -0.03518 84 3PZ -0.05458 -0.80241 0.87960 -0.01403 -0.02176 85 4XX -0.06193 0.11381 -0.01459 0.21368 0.01840 86 4YY -0.04414 -0.00940 -0.10604 -0.13968 -0.00891 87 4ZZ -0.03596 -0.11019 0.05193 -0.10028 0.01235 88 4XY 0.04495 0.05139 -0.10728 -0.00420 -0.13689 89 4XZ 0.02307 0.09044 0.02644 0.18348 -0.00602 90 4YZ 0.00390 0.00260 0.06073 0.03787 0.27757 91 7 H 1S -0.05492 0.24812 0.33061 0.00619 0.07855 92 2S -0.74221 0.14601 0.58521 0.05406 0.11478 93 3PX -0.01477 -0.05330 0.02688 0.05924 0.02322 94 3PY -0.01168 0.03630 0.00413 -0.04093 -0.00220 95 3PZ 0.01683 -0.00989 -0.06662 -0.03913 0.10077 96 8 H 1S -0.01643 -0.31319 -0.10870 -0.06736 -0.03225 97 2S -0.47057 -0.48014 0.03795 0.02327 -0.14842 98 3PX 0.00782 0.02615 0.00144 -0.08397 0.02719 99 3PY -0.00402 -0.00505 -0.01845 0.05616 0.05330 100 3PZ 0.01830 0.04911 -0.00813 -0.05698 0.04494 101 9 H 1S -0.01565 0.31243 0.10841 -0.06954 -0.03165 102 2S -0.47027 0.48147 -0.03727 0.01856 -0.14829 103 3PX 0.00777 -0.02700 -0.00158 -0.08366 0.02715 104 3PY 0.00399 -0.00570 -0.01803 -0.05625 -0.05358 105 3PZ -0.01825 0.04963 -0.00786 0.05639 -0.04500 106 10 H 1S -0.06368 -0.18945 0.21671 -0.02443 0.10590 107 2S -0.33532 -0.04327 -0.10061 -0.08603 -0.06865 108 3PX -0.00772 -0.04533 0.01935 -0.08264 -0.00770 109 3PY 0.00716 -0.02224 0.00269 -0.01871 -0.11451 110 3PZ 0.00020 -0.00030 0.00247 0.00858 -0.00249 111 11 H 1S -0.06348 0.18911 0.21706 0.02422 0.10629 112 2S -0.33556 0.04367 -0.10160 0.08581 -0.06838 113 3PX 0.00769 -0.04532 -0.01936 -0.08257 0.00784 114 3PY 0.00718 0.02217 0.00274 0.01852 -0.11456 115 3PZ -0.00019 -0.00026 -0.00248 0.00860 0.00235 116 12 H 1S -0.06359 0.18919 -0.21838 -0.02531 0.10638 117 2S -0.33679 0.04104 0.10175 -0.08618 -0.06677 118 3PX -0.00771 0.04453 -0.01939 -0.08321 -0.00803 119 3PY -0.00723 -0.02197 0.00188 0.01876 0.11434 120 3PZ -0.00018 -0.00024 0.00241 -0.00870 0.00225 121 13 H 1S -0.05517 -0.24694 0.33133 -0.00629 0.07905 122 2S -0.74236 -0.14511 0.58665 -0.05403 0.11500 123 3PX 0.01477 -0.05338 -0.02685 0.05936 -0.02308 124 3PY -0.01171 -0.03631 0.00429 0.04088 -0.00219 125 3PZ -0.01681 -0.00987 0.06663 -0.03902 -0.10090 126 14 H 1S -0.01647 0.31278 -0.10873 0.06731 -0.03217 127 2S -0.46978 0.47880 0.03801 -0.02307 -0.14890 128 3PX -0.00784 0.02642 -0.00141 -0.08413 -0.02720 129 3PY -0.00401 0.00519 -0.01839 -0.05609 0.05336 130 3PZ -0.01823 0.04912 0.00817 -0.05685 -0.04491 131 15 H 1S -0.01561 -0.31285 0.10836 0.06960 -0.03172 132 2S -0.47108 -0.48281 -0.03723 -0.01874 -0.14780 133 3PX -0.00775 -0.02673 0.00162 -0.08350 -0.02713 134 3PY 0.00399 0.00556 -0.01809 0.05633 -0.05352 135 3PZ 0.01832 0.04962 0.00782 0.05651 0.04503 136 16 H 1S -0.05496 0.24813 -0.33126 -0.00792 0.07597 137 2S -0.74121 0.14485 -0.58632 -0.05665 0.11061 138 3PX 0.01467 0.05391 0.02701 0.05836 -0.02313 139 3PY 0.01164 -0.03672 0.00404 -0.04038 0.00204 140 3PZ 0.01691 -0.00956 0.06586 0.03923 0.10138 141 17 H 1S -0.05520 -0.24694 -0.33200 0.00801 0.07647 142 2S -0.74136 -0.14392 -0.58777 0.05663 0.11082 143 3PX -0.01466 0.05399 -0.02698 0.05848 0.02299 144 3PY 0.01167 0.03672 0.00420 0.04033 0.00203 145 3PZ -0.01690 -0.00953 -0.06587 0.03912 -0.10150 146 18 H 1S -0.06378 -0.18952 -0.21804 0.02552 0.10599 147 2S -0.33656 -0.04065 0.10076 0.08640 -0.06705 148 3PX 0.00774 0.04455 0.01938 -0.08328 0.00790 149 3PY -0.00721 0.02203 0.00183 -0.01896 0.11430 150 3PZ 0.00019 -0.00028 -0.00240 -0.00868 -0.00239 76 77 78 79 80 V V V V V Eigenvalues -- 1.32607 1.43876 1.44997 1.52218 1.59184 1 1 C 1S -0.01312 -0.09262 -0.06127 0.01742 0.03129 2 2S -0.30856 -1.09931 -0.99491 0.16948 0.30897 3 2PX -0.08073 0.03832 -0.14116 -0.04783 -0.05624 4 2PY 0.14641 0.02883 0.26162 0.10870 0.08962 5 2PZ 0.00519 0.02572 0.00424 -0.01692 -0.02417 6 3S 0.33071 4.02294 2.05363 -1.00365 -1.38476 7 3PX 1.06093 0.63654 0.10748 -0.15300 0.11069 8 3PY 0.16069 -0.12433 -0.81948 -0.46099 -0.54452 9 3PZ -0.05204 -0.39761 0.55436 0.30531 0.47605 10 4XX -0.02764 -0.07981 -0.07513 0.03453 -0.26498 11 4YY -0.02483 -0.01304 -0.01329 -0.00395 0.19607 12 4ZZ -0.00877 -0.03135 -0.04561 -0.02407 0.09320 13 4XY -0.00168 0.01726 -0.00639 -0.11869 -0.01739 14 4XZ -0.03081 -0.07608 0.02706 0.06649 -0.20962 15 4YZ -0.05982 -0.01251 -0.04049 0.17272 0.04207 16 2 C 1S -0.09103 0.00029 0.00007 -0.01344 0.00044 17 2S -1.43167 0.00396 0.00094 -0.21169 0.00410 18 2PX -0.17764 0.00024 -0.00006 -0.13277 -0.00132 19 2PY -0.00009 -0.18397 -0.00748 0.00024 -0.04945 20 2PZ -0.00032 0.05037 -0.06997 -0.00022 0.08197 21 3S 3.74240 -0.01112 -0.00319 0.29794 -0.02154 22 3PX 0.16957 -0.00065 0.00022 0.32023 0.00128 23 3PY -0.00049 -0.47201 -0.70092 -0.00295 0.75028 24 3PZ 0.00208 -0.60214 -0.34089 0.00297 -0.62883 25 4XX -0.08098 0.00051 0.00035 0.24206 0.00498 26 4YY -0.10817 -0.00013 0.00028 0.01720 -0.00273 27 4ZZ -0.01628 0.00016 -0.00053 -0.27976 -0.00191 28 4XY -0.00013 -0.05777 -0.01380 -0.00010 0.06322 29 4XZ 0.00017 0.01960 -0.05479 0.00044 -0.07998 30 4YZ 0.04456 0.00012 -0.00056 -0.32060 -0.00125 31 3 C 1S -0.01286 0.09265 0.06131 0.01748 -0.03176 32 2S -0.30562 1.10023 0.99533 0.16925 -0.31351 33 2PX -0.08071 -0.03837 0.14088 -0.04903 0.05619 34 2PY -0.14677 0.02928 0.26142 -0.11033 0.08956 35 2PZ -0.00508 0.02543 0.00445 0.01714 -0.02499 36 3S 0.31857 -4.02325 -2.05657 -1.00967 1.40030 37 3PX 1.05750 -0.64208 -0.11021 -0.14916 -0.12385 38 3PY -0.15669 -0.12319 -0.81667 0.46827 -0.53860 39 3PZ 0.04961 -0.39709 0.55218 -0.31131 0.48412 40 4XX -0.02714 0.07968 0.07546 0.03262 0.26112 41 4YY -0.02475 0.01344 0.01307 -0.00264 -0.19312 42 4ZZ -0.00899 0.03130 0.04545 -0.02363 -0.09278 43 4XY 0.00186 0.01703 -0.00582 0.11919 -0.01775 44 4XZ 0.03024 -0.07589 0.02633 -0.06502 -0.20634 45 4YZ -0.05991 0.01234 0.04185 0.17352 -0.04241 46 4 C 1S 0.01283 -0.09274 0.06113 -0.01764 0.03126 47 2S 0.30508 -1.10141 0.99324 -0.17182 0.30882 48 2PX -0.08061 -0.03823 -0.14098 -0.04837 0.05579 49 2PY 0.14658 -0.02932 0.26192 0.10958 -0.08903 50 2PZ -0.00529 0.02555 -0.00455 0.01706 -0.02385 51 3S -0.31700 4.02753 -2.04753 1.01431 -1.38211 52 3PX 1.05778 -0.64008 0.10943 -0.15051 -0.11141 53 3PY 0.15685 0.12421 -0.81925 -0.46621 0.54147 54 3PZ 0.04974 -0.39828 -0.55305 -0.30951 0.47403 55 4XX 0.02700 -0.07975 0.07505 -0.03237 -0.26480 56 4YY 0.02468 -0.01331 0.01313 0.00258 0.19571 57 4ZZ 0.00910 -0.03142 0.04565 0.02314 0.09342 58 4XY 0.00185 0.01753 0.00602 0.11879 -0.01593 59 4XZ -0.03024 0.07596 0.02669 0.06462 0.20918 60 4YZ -0.05992 0.01283 -0.04152 0.17298 -0.04075 61 5 C 1S 0.09103 -0.00005 0.00022 0.01344 0.00047 62 2S 1.43166 -0.00131 0.00310 0.21167 0.00517 63 2PX -0.17764 0.00065 -0.00007 -0.13278 0.00033 64 2PY 0.00021 0.18397 -0.00751 -0.00036 0.04945 65 2PZ -0.00040 0.05038 0.06996 -0.00064 0.08198 66 3S -3.74239 0.00024 -0.00985 -0.29788 -0.02043 67 3PX 0.16959 -0.00062 0.00010 0.32024 -0.00029 68 3PY 0.00140 0.47188 -0.70100 0.00477 -0.75033 69 3PZ 0.00209 -0.60209 0.34099 0.00356 -0.62893 70 4XX 0.08098 -0.00051 -0.00001 -0.24206 0.00241 71 4YY 0.10817 0.00011 0.00006 -0.01720 -0.00237 72 4ZZ 0.01628 0.00015 0.00018 0.27976 0.00034 73 4XY 0.00002 -0.05777 0.01381 -0.00052 0.06322 74 4XZ -0.00016 -0.01961 -0.05478 0.00011 0.07998 75 4YZ 0.04456 -0.00002 -0.00014 -0.32060 -0.00172 76 6 C 1S 0.01315 0.09251 -0.06148 -0.01727 -0.03179 77 2S 0.30910 1.09779 -0.99739 -0.16690 -0.31369 78 2PX -0.08082 0.03851 0.14105 -0.04848 -0.05664 79 2PY -0.14660 -0.02869 0.26112 -0.10945 -0.09015 80 2PZ 0.00497 0.02560 -0.00415 -0.01699 -0.02532 81 3S -0.33228 -4.01795 2.06405 0.99895 1.40297 82 3PX 1.06064 0.63850 -0.10847 -0.15169 0.12315 83 3PY -0.16053 0.12303 -0.81694 0.46305 0.54168 84 3PZ -0.05191 -0.39658 -0.55335 0.30709 0.48627 85 4XX 0.02779 0.07971 -0.07556 -0.03478 0.26131 86 4YY 0.02489 0.01316 -0.01324 0.00401 -0.19352 87 4ZZ 0.00866 0.03122 -0.04542 0.02456 -0.09255 88 4XY -0.00168 0.01676 0.00619 -0.11909 -0.01918 89 4XZ 0.03081 0.07602 0.02667 -0.06689 0.20679 90 4YZ -0.05981 -0.01200 0.04082 0.17325 0.04368 91 7 H 1S 0.00461 0.33369 0.09768 0.12694 -0.24248 92 2S 0.20170 0.30446 -0.16286 0.28540 -0.37941 93 3PX 0.01577 -0.03847 -0.02754 -0.09124 -0.08597 94 3PY 0.00667 0.02953 -0.00418 0.04683 0.07171 95 3PZ 0.00429 0.02077 0.04399 -0.09599 0.11672 96 8 H 1S -0.35684 0.09017 0.02687 -0.04775 0.11794 97 2S -0.45127 0.23586 -0.08509 0.04790 0.21287 98 3PX 0.00435 -0.05253 0.01797 -0.04205 -0.05330 99 3PY 0.01134 0.03093 0.00230 -0.10027 0.07535 100 3PZ -0.00393 -0.02604 0.00900 -0.07254 -0.03747 101 9 H 1S -0.35622 -0.08821 -0.02632 -0.04663 -0.11469 102 2S -0.45051 -0.23335 0.08605 0.04935 -0.20849 103 3PX 0.00433 0.05236 -0.01811 -0.04226 0.05150 104 3PY -0.01126 0.03069 0.00245 0.09967 0.07656 105 3PZ 0.00408 -0.02602 0.00913 0.07271 -0.03532 106 10 H 1S 0.10228 0.35808 -0.37182 0.00130 -0.00921 107 2S 0.09775 0.29765 -0.51835 -0.00639 0.04090 108 3PX 0.01326 -0.04569 -0.03291 0.00400 -0.07017 109 3PY 0.04071 -0.00284 -0.09326 0.01529 0.06202 110 3PZ 0.00123 0.00715 0.00903 -0.00098 0.01833 111 11 H 1S -0.10215 -0.35845 -0.37133 -0.00029 0.00960 112 2S -0.09729 -0.29766 -0.51761 0.00770 -0.03787 113 3PX 0.01327 -0.04570 0.03301 0.00356 -0.07333 114 3PY -0.04068 0.00254 -0.09335 -0.01518 -0.06228 115 3PZ 0.00118 0.00715 -0.00911 -0.00090 0.01888 116 12 H 1S 0.10129 -0.35908 0.37077 0.00059 0.00985 117 2S 0.09611 -0.29876 0.51669 -0.00725 -0.03728 118 3PX 0.01339 0.04556 0.03278 0.00300 0.07314 119 3PY -0.04078 -0.00216 -0.09379 -0.01558 0.06218 120 3PZ -0.00116 0.00720 0.00918 0.00077 0.01891 121 13 H 1S -0.00476 -0.33436 0.09652 -0.12716 0.23881 122 2S -0.20150 -0.30467 -0.16486 -0.28460 0.37556 123 3PX 0.01573 -0.03852 0.02727 -0.09123 -0.08671 124 3PY -0.00669 -0.02948 -0.00439 -0.04682 -0.07149 125 3PZ 0.00435 0.02060 -0.04410 -0.09560 0.11517 126 14 H 1S 0.35688 -0.08915 0.02753 0.04791 -0.11451 127 2S 0.45180 -0.23494 -0.08429 -0.04696 -0.20916 128 3PX 0.00439 -0.05267 -0.01806 -0.04178 -0.05198 129 3PY -0.01133 -0.03095 0.00251 0.10031 -0.07527 130 3PZ -0.00388 -0.02599 -0.00911 -0.07224 -0.03608 131 15 H 1S 0.35618 0.08921 -0.02568 0.04646 0.11815 132 2S 0.44997 0.23431 0.08676 -0.05029 0.21226 133 3PX 0.00429 0.05223 0.01801 -0.04252 0.05284 134 3PY 0.01126 -0.03067 0.00225 -0.09963 -0.07665 135 3PZ 0.00413 -0.02608 -0.00902 0.07301 -0.03673 136 16 H 1S -0.00257 0.33358 -0.09838 -0.12495 -0.24304 137 2S -0.20005 0.30506 0.16176 -0.28182 -0.38104 138 3PX 0.01604 0.03825 -0.02737 -0.09191 0.08526 139 3PY 0.00643 -0.02950 -0.00415 0.04718 -0.07162 140 3PZ -0.00406 0.02084 -0.04438 0.09508 0.11774 141 17 H 1S 0.00272 -0.33427 -0.09711 0.12517 0.23934 142 2S 0.19985 -0.30523 0.16387 0.28104 0.37716 143 3PX 0.01600 0.03830 0.02709 -0.09190 0.08599 144 3PY -0.00645 0.02945 -0.00437 -0.04717 0.07138 145 3PZ -0.00412 0.02068 0.04448 0.09469 0.11619 146 18 H 1S -0.10142 0.35883 0.37114 -0.00160 -0.00948 147 2S -0.09657 0.29892 0.51733 0.00594 0.04029 148 3PX 0.01337 0.04554 -0.03270 0.00344 0.06996 149 3PY 0.04081 0.00243 -0.09371 0.01568 -0.06188 150 3PZ -0.00122 0.00719 -0.00910 0.00085 0.01835 81 82 83 84 85 V V V V V Eigenvalues -- 1.59732 1.62158 1.64436 1.72815 1.75364 1 1 C 1S 0.02698 0.01165 0.02947 -0.00124 -0.03208 2 2S 0.25127 0.17062 0.39166 -0.05075 -0.29244 3 2PX -0.00736 0.06176 0.10449 0.18948 -0.00916 4 2PY 0.02612 -0.01183 0.00453 0.13362 -0.02276 5 2PZ -0.06029 -0.04721 -0.04161 0.00509 -0.07395 6 3S -0.94896 -0.29502 -1.32105 0.05362 1.44682 7 3PX 0.60394 0.08272 0.29834 -0.31490 0.17307 8 3PY 0.14924 -0.00858 0.40735 -0.15283 -0.18641 9 3PZ 0.54173 0.44336 0.24708 -0.28026 0.06214 10 4XX 0.18297 -0.09601 -0.09653 -0.26150 -0.11680 11 4YY -0.13098 0.13194 0.05628 0.24092 0.06066 12 4ZZ -0.02612 -0.02089 0.06161 0.02649 0.03449 13 4XY -0.05258 0.17822 -0.00114 0.07872 -0.00240 14 4XZ 0.13662 -0.12175 -0.07144 0.12580 -0.11329 15 4YZ 0.06393 -0.26013 -0.06340 0.15460 -0.15939 16 2 C 1S -0.04958 -0.00010 -0.07363 -0.00044 0.01232 17 2S -0.49901 -0.00229 -0.88072 -0.00426 0.30816 18 2PX 0.07537 -0.00063 0.00029 0.00023 0.07291 19 2PY -0.00143 -0.08948 0.00052 -0.19066 0.00107 20 2PZ 0.00184 0.08609 -0.00077 -0.03898 0.00047 21 3S 2.24615 0.00437 3.14175 0.01542 -1.05697 22 3PX 0.01404 0.00313 0.39695 0.00067 -0.49975 23 3PY 0.01234 0.52622 -0.00518 0.04946 -0.00154 24 3PZ -0.01441 -0.74011 0.00473 0.17313 -0.00139 25 4XX -0.37505 0.00315 -0.03849 -0.00075 -0.14640 26 4YY 0.27075 -0.00194 0.11576 -0.00045 0.13167 27 4ZZ 0.06418 -0.00138 -0.14493 0.00076 -0.00743 28 4XY 0.00130 0.08277 -0.00059 0.31268 -0.00184 29 4XZ -0.00101 -0.01405 0.00015 0.08981 -0.00069 30 4YZ -0.04002 -0.00082 -0.25792 -0.00009 -0.26450 31 3 C 1S 0.02626 -0.01166 0.02991 0.00144 -0.03184 32 2S 0.24342 -0.16875 0.39775 0.05379 -0.29084 33 2PX -0.00722 -0.06003 0.10560 -0.18884 -0.00725 34 2PY -0.02432 -0.01146 -0.00370 0.13361 0.02141 35 2PZ 0.05884 -0.04786 0.04233 0.00525 0.07400 36 3S -0.92136 0.29005 -1.33522 -0.06216 1.43995 37 3PX 0.59826 -0.08927 0.29804 0.32000 0.16998 38 3PY -0.16187 -0.01302 -0.41016 -0.15670 0.18907 39 3PZ -0.52306 0.45006 -0.25239 -0.27872 -0.06111 40 4XX 0.18996 0.09184 -0.09865 0.26005 -0.11850 41 4YY -0.13724 -0.12880 0.05853 -0.24074 0.06273 42 4ZZ -0.02756 0.02187 0.06199 -0.02520 0.03448 43 4XY 0.05495 0.17708 -0.00124 0.07974 0.00159 44 4XZ -0.14282 -0.11846 0.07359 0.12813 0.11094 45 4YZ 0.06792 0.25821 -0.06689 -0.15452 -0.15662 46 4 C 1S 0.02675 -0.01166 0.02977 0.00166 0.03187 47 2S 0.24775 -0.16872 0.39594 0.05572 0.29148 48 2PX 0.00827 0.06015 -0.10570 0.18887 -0.00918 49 2PY -0.02630 -0.01162 -0.00380 0.13342 -0.02203 50 2PZ -0.05922 0.04772 -0.04231 -0.00480 0.07375 51 3S -0.94270 0.29014 -1.32908 -0.07200 -1.44066 52 3PX -0.60196 0.08853 -0.29912 -0.31833 0.17267 53 3PY -0.14970 -0.01185 -0.40931 -0.15804 -0.18923 54 3PZ 0.53200 -0.44954 0.25216 0.27821 -0.06208 55 4XX 0.18461 0.09120 -0.09835 0.26107 0.11739 56 4YY -0.13353 -0.12883 0.05835 -0.24096 -0.06141 57 4ZZ -0.02556 0.02252 0.06175 -0.02581 -0.03460 58 4XY -0.05562 -0.17757 0.00139 -0.08004 0.00246 59 4XZ -0.13864 -0.11810 0.07334 0.12719 -0.11327 60 4YZ -0.06881 -0.25846 0.06671 0.15356 -0.15764 61 5 C 1S -0.04958 -0.00012 -0.07363 -0.00049 -0.01231 62 2S -0.49901 -0.00251 -0.88072 -0.00588 -0.30803 63 2PX -0.07537 0.00066 -0.00028 0.00016 0.07291 64 2PY -0.00009 -0.08948 0.00086 -0.19066 0.00056 65 2PZ -0.00017 -0.08610 0.00077 0.03898 -0.00020 66 3S 2.24617 0.00380 3.14176 0.02152 1.05648 67 3PX -0.01402 -0.00177 -0.39697 -0.00457 -0.49969 68 3PY -0.00192 0.52627 -0.00415 0.04947 0.00066 69 3PZ 0.00191 0.74015 -0.00485 -0.17314 0.00069 70 4XX -0.37507 0.00348 -0.03849 0.00044 0.14640 71 4YY 0.27076 -0.00172 0.11576 -0.00137 -0.13163 72 4ZZ 0.06419 -0.00195 -0.14492 0.00071 0.00739 73 4XY 0.00061 -0.08278 0.00104 -0.31269 0.00033 74 4XZ 0.00133 -0.01407 0.00004 0.08980 -0.00100 75 4YZ 0.04001 0.00195 0.25791 -0.00168 -0.26447 76 6 C 1S 0.02649 0.01165 0.02961 -0.00102 0.03203 77 2S 0.24695 0.17067 0.39347 -0.04878 0.29167 78 2PX 0.00630 -0.06163 -0.10438 -0.18945 -0.00722 79 2PY 0.02414 -0.01165 0.00443 0.13381 0.02213 80 2PZ 0.05990 0.04735 0.04163 -0.00555 -0.07419 81 3S -0.92759 -0.29508 -1.32718 0.04366 -1.44559 82 3PX -0.60027 -0.08348 -0.29726 0.31659 0.17048 83 3PY 0.16143 -0.00983 0.40821 -0.15149 0.18610 84 3PZ -0.53275 -0.44394 -0.24731 0.28078 0.06107 85 4XX 0.18831 -0.09670 -0.09682 -0.26048 0.11792 86 4YY -0.13470 0.13194 0.05645 0.24071 -0.06196 87 4ZZ -0.02809 -0.02022 0.06184 0.02589 -0.03441 88 4XY 0.05189 -0.17771 0.00129 -0.07841 -0.00157 89 4XZ 0.14081 -0.12214 -0.07169 0.12674 0.11100 90 4YZ -0.06303 0.25988 0.06358 -0.15557 -0.15834 91 7 H 1S 0.18856 -0.09852 0.13204 0.05380 -0.11712 92 2S 0.17440 -0.04678 0.03537 0.00554 -0.05174 93 3PX -0.03266 -0.08196 0.09948 -0.05076 0.12689 94 3PY -0.00770 0.05290 -0.06332 0.02682 -0.06210 95 3PZ -0.07914 -0.03116 -0.01526 -0.00247 -0.02982 96 8 H 1S -0.18544 0.15589 -0.27166 -0.05275 0.01121 97 2S -0.18885 0.25121 -0.26178 -0.00873 0.00621 98 3PX 0.07204 -0.10494 0.01298 0.02607 0.04736 99 3PY -0.00881 0.02106 -0.16772 -0.01042 -0.21052 100 3PZ 0.06342 -0.07593 -0.05437 0.00734 -0.05186 101 9 H 1S -0.19092 -0.15643 -0.26969 0.04915 0.01089 102 2S -0.19883 -0.25200 -0.25802 0.00589 0.00562 103 3PX 0.07513 0.10370 0.01139 -0.02517 0.04808 104 3PY 0.01085 0.02252 0.16716 -0.01017 0.21095 105 3PZ -0.06560 -0.07418 0.05549 0.00727 0.05155 106 10 H 1S -0.02286 -0.01389 0.06568 0.03835 0.16575 107 2S -0.17385 -0.09972 0.02227 0.10356 0.21262 108 3PX -0.15147 0.10207 0.13650 0.01588 -0.07714 109 3PY -0.00471 -0.13821 -0.08903 0.08472 0.14245 110 3PZ 0.03153 -0.03399 -0.01465 0.00736 0.00167 111 11 H 1S -0.02330 -0.01369 0.06522 0.03712 -0.16605 112 2S -0.17513 -0.09927 0.02168 0.10194 -0.21338 113 3PX 0.15003 -0.10192 -0.13645 -0.01645 -0.07815 114 3PY -0.00606 -0.13800 -0.08888 0.08365 -0.14335 115 3PZ -0.03118 0.03386 0.01454 -0.00726 0.00182 116 12 H 1S -0.02293 0.01538 0.06599 -0.03484 0.16544 117 2S -0.17327 0.10313 0.02080 -0.09978 0.21306 118 3PX -0.15163 -0.09707 0.13827 -0.01587 -0.07808 119 3PY 0.00357 -0.13707 0.09042 0.08253 -0.14307 120 3PZ -0.03200 -0.03290 0.01504 0.00729 -0.00181 121 13 H 1S 0.19297 -0.09815 0.13160 0.05431 0.11687 122 2S 0.18162 -0.04605 0.03499 0.00567 0.05118 123 3PX 0.03096 0.08196 -0.09926 0.05185 0.12706 124 3PY -0.00910 0.05280 -0.06310 0.02742 0.06209 125 3PZ 0.08158 0.03153 0.01525 0.00217 -0.02993 126 14 H 1S -0.18777 0.15584 -0.27175 -0.05270 -0.01106 127 2S -0.19313 0.25137 -0.26214 -0.00857 -0.00594 128 3PX -0.07329 0.10517 -0.01309 -0.02568 0.04780 129 3PY -0.01025 0.02049 -0.16771 -0.00878 0.21101 130 3PZ -0.06405 0.07601 0.05439 -0.00762 -0.05193 131 15 H 1S -0.18859 -0.15649 -0.26960 0.04921 -0.01094 132 2S -0.19457 -0.25187 -0.25767 0.00607 -0.00582 133 3PX -0.07388 -0.10349 -0.01129 0.02556 0.04766 134 3PY 0.00940 0.02310 0.16717 -0.01181 -0.21040 135 3PZ 0.06498 0.07410 -0.05546 -0.00701 0.05148 136 16 H 1S 0.19046 0.09696 0.13061 -0.05288 0.11834 137 2S 0.17599 0.04496 0.03554 -0.00487 0.05292 138 3PX 0.03133 -0.08404 -0.09823 -0.05082 0.12725 139 3PY 0.00865 0.05352 0.06250 0.02680 -0.06214 140 3PZ -0.07862 0.03246 -0.01581 0.00251 0.02914 141 17 H 1S 0.19488 0.09657 0.13018 -0.05340 -0.11811 142 2S 0.18322 0.04418 0.03517 -0.00501 -0.05238 143 3PX -0.02963 0.08403 0.09801 0.05192 0.12742 144 3PY 0.01004 0.05341 0.06227 0.02740 0.06213 145 3PZ 0.08107 -0.03284 0.01581 -0.00221 0.02926 146 18 H 1S -0.02248 0.01557 0.06644 -0.03606 -0.16521 147 2S -0.17200 0.10358 0.02138 -0.10139 -0.21237 148 3PX 0.15307 0.09721 -0.13832 0.01530 -0.07704 149 3PY 0.00221 -0.13726 0.09057 0.08360 0.14221 150 3PZ 0.03234 0.03303 -0.01516 -0.00738 -0.00166 86 87 88 89 90 V V V V V Eigenvalues -- 1.75604 1.80422 1.82319 1.85205 1.89758 1 1 C 1S 0.03273 0.00537 -0.01383 -0.05970 -0.01160 2 2S 0.38908 0.15538 0.29883 -0.69960 0.34432 3 2PX 0.00985 0.08669 -0.05212 -0.05248 0.21813 4 2PY 0.01240 -0.03682 -0.15108 -0.03392 -0.00948 5 2PZ 0.04083 -0.09806 -0.07832 -0.02254 -0.11526 6 3S -1.49095 -0.14928 -0.34269 2.71322 -0.39807 7 3PX 0.28619 0.11065 -0.12525 0.29811 -0.23008 8 3PY 0.40987 0.13161 0.39038 0.08696 0.17266 9 3PZ -0.25677 0.62577 0.26088 -0.24393 0.20985 10 4XX -0.03387 0.16807 -0.00295 0.04957 -0.24261 11 4YY -0.04003 -0.03383 -0.10589 0.00223 0.09058 12 4ZZ 0.08351 -0.13509 0.04753 -0.06435 0.07029 13 4XY -0.15328 0.15374 -0.09180 -0.14456 0.01559 14 4XZ -0.14202 0.23097 -0.05740 0.05245 0.31926 15 4YZ 0.11462 -0.12533 -0.31053 -0.13530 0.01313 16 2 C 1S -0.07895 -0.00014 -0.00031 0.02936 -0.00847 17 2S -0.76311 -0.00036 -0.00484 0.49019 -0.38489 18 2PX 0.01906 0.00019 0.00010 -0.03949 -0.08769 19 2PY 0.00112 -0.08658 0.22323 0.00173 -0.00035 20 2PZ 0.00043 -0.05109 0.08906 0.00062 -0.00014 21 3S 2.87794 0.00177 0.01857 -1.89079 0.86496 22 3PX 0.34708 -0.00069 0.00246 -0.08590 0.38500 23 3PY -0.00263 0.44313 -0.22716 -0.00358 0.00059 24 3PZ -0.00045 -0.30158 -0.30483 -0.00066 0.00045 25 4XX -0.01109 0.00012 -0.00143 0.26843 0.14189 26 4YY -0.24895 -0.00133 0.00174 -0.31916 -0.05552 27 4ZZ 0.19709 0.00097 -0.00019 0.02952 -0.06303 28 4XY -0.00212 0.09503 -0.32213 -0.00278 0.00048 29 4XZ -0.00082 0.11126 -0.08855 -0.00108 0.00015 30 4YZ 0.17137 -0.00006 0.00041 -0.01298 -0.00800 31 3 C 1S 0.03298 -0.00552 0.01477 -0.05923 -0.01165 32 2S 0.39261 -0.15645 -0.28679 -0.70084 0.34555 33 2PX 0.01260 -0.08716 0.05335 -0.05146 0.21825 34 2PY -0.01287 -0.03663 -0.15139 0.03226 0.00989 35 2PZ -0.04023 -0.09804 -0.07863 0.02184 0.11585 36 3S -1.49936 0.15467 0.29756 2.70802 -0.39836 37 3PX 0.28217 -0.10807 0.12112 0.29745 -0.23096 38 3PY -0.41167 0.13074 0.38894 -0.08348 -0.17398 39 3PZ 0.25508 0.62798 0.25721 0.24338 -0.21046 40 4XX -0.03498 -0.16873 0.00233 0.05074 -0.24271 41 4YY -0.03829 0.03377 0.10559 0.00417 0.09048 42 4ZZ 0.08308 0.13561 -0.04651 -0.06637 0.07028 43 4XY 0.15095 0.15571 -0.09378 0.14181 -0.01484 44 4XZ 0.13897 0.23181 -0.05747 -0.05352 -0.31982 45 4YZ 0.11543 0.12528 0.31286 -0.13285 0.01267 46 4 C 1S 0.03286 -0.00523 -0.01475 0.05932 -0.01162 47 2S 0.39092 -0.15327 0.28770 0.70277 0.34460 48 2PX -0.01263 0.08701 0.05281 -0.05171 -0.21838 49 2PY -0.01310 -0.03670 0.15135 -0.03160 0.00944 50 2PZ 0.04018 0.09846 -0.07897 0.02163 -0.11564 51 3S -1.49415 0.14138 -0.29941 -2.71172 -0.39758 52 3PX -0.28361 0.10905 0.12139 0.29654 0.23083 53 3PY -0.41030 0.12955 -0.38971 0.08173 -0.17274 54 3PZ -0.25441 -0.62795 0.25799 0.24512 0.21060 55 4XX -0.03517 -0.16870 -0.00265 -0.04986 -0.24270 56 4YY -0.03808 0.03354 -0.10499 -0.00494 0.09105 57 4ZZ 0.08305 0.13593 0.04616 0.06620 0.06989 58 4XY -0.15056 -0.15502 -0.09351 0.14254 0.01524 59 4XZ 0.13927 0.23176 0.05699 0.05293 -0.31995 60 4YZ -0.11507 -0.12634 0.31292 -0.13220 -0.01281 61 5 C 1S -0.07895 -0.00029 0.00026 -0.02935 -0.00847 62 2S -0.76315 -0.00325 0.00307 -0.49019 -0.38490 63 2PX -0.01905 0.00000 0.00030 -0.03949 0.08769 64 2PY 0.00169 -0.08659 -0.22323 -0.00152 0.00036 65 2PZ -0.00001 0.05109 0.08906 0.00050 -0.00013 66 3S 2.87807 0.01201 -0.01402 1.89079 0.86497 67 3PX -0.34715 -0.00093 0.00077 -0.08590 -0.38500 68 3PY -0.00251 0.44313 0.22716 0.00055 -0.00041 69 3PZ -0.00207 0.30156 -0.30484 -0.00078 -0.00082 70 4XX -0.01107 0.00021 0.00145 -0.26843 0.14189 71 4YY -0.24897 -0.00113 -0.00094 0.31917 -0.05551 72 4ZZ 0.19709 0.00085 -0.00049 -0.02953 -0.06303 73 4XY 0.00188 -0.09504 -0.32214 -0.00220 0.00023 74 4XZ -0.00053 0.11126 0.08854 0.00110 -0.00070 75 4YZ -0.17140 -0.00113 0.00087 -0.01298 0.00800 76 6 C 1S 0.03285 0.00566 0.01385 0.05960 -0.01163 77 2S 0.39082 0.15857 -0.29791 0.69767 0.34529 78 2PX -0.00983 -0.08684 -0.05267 -0.05222 -0.21800 79 2PY 0.01217 -0.03674 0.15112 0.03458 -0.00992 80 2PZ -0.04090 0.09764 -0.07799 -0.02275 0.11547 81 3S -1.49648 -0.16263 0.34079 -2.70952 -0.39891 82 3PX -0.28472 -0.10964 -0.12499 0.29902 0.23024 83 3PY 0.41127 0.13278 -0.38961 -0.08872 0.17389 84 3PZ 0.25747 -0.62580 0.26012 -0.24217 -0.20972 85 4XX -0.03364 0.16810 0.00264 -0.05044 -0.24263 86 4YY -0.04025 -0.03405 0.10648 -0.00146 0.09001 87 4ZZ 0.08353 -0.13477 -0.04786 0.06451 0.07068 88 4XY 0.15367 -0.15443 -0.09208 -0.14383 -0.01521 89 4XZ -0.14169 0.23102 0.05788 -0.05304 0.31913 90 4YZ -0.11502 0.12425 -0.31047 -0.13594 -0.01299 91 7 H 1S 0.05425 -0.07868 0.12539 -0.41421 -0.06279 92 2S 0.07560 0.02759 0.00479 -0.19866 0.01304 93 3PX 0.01266 0.10723 -0.05890 -0.05502 0.05303 94 3PY 0.01016 -0.05341 -0.01257 0.13090 0.02263 95 3PZ 0.02230 0.03685 -0.06747 0.08013 0.05812 96 8 H 1S -0.31393 0.13908 0.06184 0.09879 -0.03106 97 2S -0.20197 0.02853 0.03835 0.23904 -0.06055 98 3PX 0.05908 -0.01842 -0.06391 -0.02796 -0.01031 99 3PY 0.14845 -0.07293 0.05160 0.03278 0.11731 100 3PZ 0.04022 -0.02620 -0.02961 -0.05056 0.02450 101 9 H 1S -0.31366 -0.14074 -0.06393 0.09928 -0.03096 102 2S -0.20214 -0.02879 -0.04183 0.23901 -0.06047 103 3PX 0.05939 0.01912 0.06418 -0.02798 -0.01032 104 3PY -0.14766 -0.07344 0.05111 -0.03163 -0.11748 105 3PZ -0.04018 -0.02617 -0.03047 0.05075 -0.02449 106 10 H 1S 0.20598 -0.08556 0.08958 0.18237 -0.12721 107 2S 0.20994 -0.19535 -0.02785 0.26146 0.06487 108 3PX 0.07308 -0.23257 -0.03914 0.04876 -0.04399 109 3PY 0.11728 -0.02783 0.08657 0.01586 0.03151 110 3PZ -0.02323 0.03870 -0.03051 -0.00996 0.09113 111 11 H 1S 0.20545 -0.08675 -0.08970 -0.18233 -0.12699 112 2S 0.20919 -0.19700 0.02802 -0.26147 0.06460 113 3PX -0.07314 0.23236 -0.03918 0.04829 0.04404 114 3PY 0.11701 -0.02862 -0.08642 -0.01577 0.03165 115 3PZ 0.02344 -0.03871 -0.03078 -0.00989 -0.09087 116 12 H 1S 0.20559 0.08809 -0.09275 0.18032 -0.12715 117 2S 0.20900 0.19841 0.02383 0.26219 0.06455 118 3PX 0.07170 0.23271 0.03924 0.04873 -0.04389 119 3PY -0.11770 -0.02956 0.08715 -0.01489 -0.03171 120 3PZ 0.02339 0.03921 -0.03086 0.00911 -0.09096 121 13 H 1S 0.05406 -0.07699 -0.12521 0.41492 -0.06259 122 2S 0.07581 0.02844 -0.00504 0.19816 0.01306 123 3PX -0.01300 -0.10692 -0.05893 -0.05473 -0.05318 124 3PY 0.00997 -0.05351 0.01245 -0.13072 0.02252 125 3PZ -0.02234 -0.03673 -0.06757 0.08024 -0.05822 126 14 H 1S -0.31427 0.13856 -0.06197 -0.09930 -0.03138 127 2S -0.20316 0.02787 -0.03868 -0.23900 -0.06086 128 3PX -0.05942 0.01851 -0.06391 -0.02816 0.01027 129 3PY 0.14848 -0.07190 -0.05143 -0.03260 0.11754 130 3PZ -0.04052 0.02578 -0.02953 -0.05053 -0.02469 131 15 H 1S -0.31332 -0.14125 0.06380 -0.09877 -0.03064 132 2S -0.20094 -0.02944 0.04151 -0.23905 -0.06017 133 3PX -0.05904 -0.01903 0.06418 -0.02778 0.01036 134 3PY -0.14767 -0.07447 -0.05128 0.03182 -0.11724 135 3PZ 0.03990 0.02659 -0.03055 0.05079 0.02430 136 16 H 1S 0.05365 0.07861 0.11946 0.41588 -0.06230 137 2S 0.07610 -0.02665 0.00155 0.19882 0.01316 138 3PX -0.01289 0.10730 0.05890 -0.05492 -0.05273 139 3PY -0.01024 -0.05377 0.01146 0.13133 -0.02267 140 3PZ 0.02235 -0.03667 -0.06631 -0.08037 0.05774 141 17 H 1S 0.05343 0.07691 -0.11927 -0.41659 -0.06211 142 2S 0.07629 -0.02751 -0.00180 -0.19833 0.01318 143 3PX 0.01326 -0.10698 0.05894 -0.05463 0.05287 144 3PY -0.01004 -0.05387 -0.01133 -0.13114 -0.02257 145 3PZ -0.02238 0.03655 -0.06640 -0.08048 -0.05785 146 18 H 1S 0.20608 0.08690 0.09263 -0.18037 -0.12738 147 2S 0.20971 0.19677 -0.02367 -0.26218 0.06482 148 3PX -0.07166 -0.23291 0.03921 0.04920 0.04384 149 3PY -0.11794 -0.02878 -0.08730 0.01498 -0.03157 150 3PZ -0.02318 -0.03920 -0.03059 0.00918 0.09123 91 92 93 94 95 V V V V V Eigenvalues -- 1.92649 1.92692 1.93996 1.97231 2.04828 1 1 C 1S -0.01440 0.02989 0.02349 -0.01570 0.00428 2 2S -0.38431 -0.02294 0.02205 0.28831 -0.20442 3 2PX 0.05339 0.02295 0.10847 0.13141 0.01282 4 2PY 0.08418 0.08344 0.12114 -0.10297 0.02104 5 2PZ 0.01273 0.01105 0.05058 -0.12437 0.05500 6 3S 0.92620 -0.75314 -0.53425 0.20223 0.33348 7 3PX -0.07868 -0.41203 -0.19882 -0.34541 -0.21269 8 3PY -0.17490 0.10982 0.05150 0.19616 0.01010 9 3PZ -0.08666 0.35555 -0.31317 0.25497 -0.25323 10 4XX 0.10620 0.08657 0.02935 -0.18918 0.03213 11 4YY 0.06085 0.20341 0.17009 0.05938 0.21532 12 4ZZ -0.12947 -0.22929 -0.13280 0.04748 -0.18225 13 4XY 0.09317 0.22172 0.18970 -0.20563 -0.10970 14 4XZ 0.04907 0.05937 -0.03949 0.22983 -0.12988 15 4YZ 0.05194 -0.20843 0.10857 -0.13706 -0.01690 16 2 C 1S 0.03300 0.01058 0.00702 0.00000 0.00006 17 2S -0.12707 -0.03900 -0.67039 -0.00207 0.00172 18 2PX -0.16499 -0.05269 -0.23785 -0.00062 0.00040 19 2PY 0.02325 -0.07097 -0.00074 0.16060 -0.00170 20 2PZ 0.01245 -0.03805 -0.00041 0.07758 0.07192 21 3S -0.62106 -0.20316 0.89997 0.00345 -0.00381 22 3PX 0.36634 0.11694 0.55610 0.00107 -0.00170 23 3PY -0.11768 0.36379 0.00179 -0.38632 -0.17057 24 3PZ 0.03116 -0.10213 0.00141 -0.40434 -0.15384 25 4XX 0.17931 0.05810 0.07565 0.00002 -0.00042 26 4YY 0.21106 0.06625 0.24938 0.00037 -0.00028 27 4ZZ -0.29426 -0.09380 -0.18216 -0.00002 0.00039 28 4XY -0.06898 0.21381 0.00086 -0.20799 -0.07365 29 4XZ -0.04955 0.15518 0.00038 0.02852 0.38474 30 4YZ 0.16158 0.05136 0.28750 0.00047 -0.00053 31 3 C 1S 0.00580 -0.03295 0.02334 0.01581 -0.00440 32 2S -0.32569 -0.20861 0.02520 -0.28643 0.20419 33 2PX 0.05663 0.01132 0.10964 -0.13059 -0.01333 34 2PY -0.11753 0.01936 -0.12015 -0.10330 0.02149 35 2PZ -0.01732 0.00147 -0.04959 -0.12452 0.05517 36 3S 0.31117 1.16476 -0.53351 -0.20757 -0.33122 37 3PX -0.30169 0.29394 -0.20214 0.34392 0.21229 38 3PY 0.08037 0.19078 -0.05328 0.19564 0.01108 39 3PZ -0.13431 0.34085 0.31241 0.25701 -0.25406 40 4XX 0.13732 -0.00779 0.02723 0.18765 -0.03269 41 4YY 0.16744 -0.13151 0.17010 -0.05827 -0.21542 42 4ZZ -0.23872 0.11183 -0.13145 -0.04701 0.18255 43 4XY -0.20599 0.12716 -0.18789 -0.20685 -0.10973 44 4XZ -0.07317 0.02003 0.03812 0.22987 -0.13062 45 4YZ -0.07716 0.19977 0.10793 0.13748 0.01624 46 4 C 1S -0.00571 0.03298 0.02338 0.01578 -0.00445 47 2S 0.32509 0.20765 0.02468 -0.28794 0.20394 48 2PX 0.05701 0.01191 -0.10970 0.13021 0.01323 49 2PY 0.11707 -0.01923 -0.12031 -0.10368 0.02157 50 2PZ -0.01694 0.00164 0.04974 0.12466 -0.05517 51 3S -0.31350 -1.16387 -0.53338 -0.20495 -0.32884 52 3PX -0.30326 0.29236 0.20236 -0.34304 -0.21273 53 3PY -0.07967 -0.19067 -0.05339 0.19624 0.01206 54 3PZ -0.13517 0.34220 -0.31199 -0.25703 0.25317 55 4XX -0.13687 0.00898 0.02747 0.18859 -0.03249 56 4YY -0.16745 0.13060 0.17014 -0.05790 -0.21489 57 4ZZ 0.23857 -0.11194 -0.13163 -0.04808 0.18184 58 4XY -0.20480 0.12761 0.18846 0.20764 0.10918 59 4XZ 0.07428 -0.01954 0.03768 0.22947 -0.13035 60 4YZ -0.07735 0.19982 -0.10812 -0.13747 -0.01583 61 5 C 1S -0.03299 -0.01061 0.00701 0.00015 0.00012 62 2S 0.12664 0.04046 -0.67038 -0.00293 0.00182 63 2PX -0.16483 -0.05325 0.23784 0.00157 -0.00048 64 2PY -0.02234 0.07127 -0.00053 0.16060 -0.00170 65 2PZ 0.01222 -0.03812 -0.00007 -0.07758 -0.07192 66 3S 0.62136 0.20211 0.90004 0.00099 -0.00555 67 3PX 0.36628 0.11718 -0.55607 -0.00281 0.00332 68 3PY 0.11486 -0.36471 0.00173 -0.38631 -0.17057 69 3PZ 0.03275 -0.10162 -0.00107 0.40435 0.15385 70 4XX -0.17929 -0.05814 0.07563 0.00150 0.00041 71 4YY -0.21095 -0.06667 0.24937 0.00067 -0.00047 72 4ZZ 0.29422 0.09396 -0.18214 -0.00130 -0.00014 73 4XY -0.06772 0.21422 -0.00025 0.20798 0.07365 74 4XZ 0.05066 -0.15483 -0.00020 0.02852 0.38474 75 4YZ 0.16133 0.05218 -0.28748 -0.00178 -0.00034 76 6 C 1S 0.01430 -0.02993 0.02346 -0.01573 0.00423 77 2S 0.38536 0.02253 0.02264 0.28681 -0.20467 78 2PX 0.05275 0.02321 -0.10841 -0.13180 -0.01293 79 2PY -0.08449 -0.08381 0.12096 -0.10258 0.02096 80 2PZ 0.01314 0.01114 -0.05043 0.12423 -0.05500 81 3S -0.92478 0.75525 -0.53453 0.20479 0.33589 82 3PX -0.07651 -0.41238 0.19857 0.34632 0.21223 83 3PY 0.17553 -0.10950 0.05140 0.19557 0.00910 84 3PZ -0.08662 0.35394 0.31359 -0.25497 0.25411 85 4XX -0.10726 -0.08587 0.02908 -0.18824 0.03233 86 4YY -0.06033 -0.20415 0.17004 0.05977 0.21585 87 4ZZ 0.12967 0.22929 -0.13259 0.04640 -0.18297 88 4XY 0.09441 0.22207 -0.18911 0.20483 0.11025 89 4XZ -0.04787 -0.05912 -0.03995 0.23023 -0.13016 90 4YZ 0.05207 -0.20828 -0.10838 0.13708 0.01731 91 7 H 1S -0.06970 -0.01917 0.05586 0.23673 0.20357 92 2S -0.07644 -0.01144 -0.01560 0.01359 0.01400 93 3PX 0.14145 -0.11434 0.02185 -0.08664 0.01536 94 3PY -0.05680 0.01125 -0.09331 -0.09245 -0.08793 95 3PZ 0.09170 -0.10759 -0.02820 -0.08966 0.04281 96 8 H 1S 0.22132 0.19522 0.10365 0.09259 0.23288 97 2S 0.03081 -0.01320 -0.08572 0.04219 -0.06719 98 3PX -0.10676 -0.12803 -0.06093 -0.03239 -0.10402 99 3PY -0.03470 -0.09368 -0.01269 0.05097 -0.05849 100 3PZ 0.00369 -0.05702 0.05892 -0.00407 0.10108 101 9 H 1S 0.29298 -0.03079 0.10374 -0.09289 -0.23278 102 2S 0.01660 0.03011 -0.08513 -0.04284 0.06740 103 3PX -0.16070 0.04233 -0.06098 0.03255 0.10414 104 3PY 0.08296 -0.05640 0.01199 0.05083 -0.05853 105 3PZ 0.02965 -0.04832 -0.05877 -0.00451 0.10130 106 10 H 1S -0.03305 -0.17139 0.23669 -0.13422 0.23549 107 2S 0.15272 0.14169 0.09931 0.01151 -0.11791 108 3PX -0.02435 -0.04434 -0.01764 0.01850 -0.03443 109 3PY 0.02385 0.06595 0.09901 -0.02801 0.02949 110 3PZ 0.04512 0.09933 -0.05856 0.07086 -0.09429 111 11 H 1S 0.03267 0.17073 0.23687 -0.13493 0.23493 112 2S -0.15249 -0.14243 0.09886 0.01249 -0.11775 113 3PX -0.02447 -0.04441 0.01753 -0.01831 0.03437 114 3PY -0.02395 -0.06640 0.09868 -0.02781 0.02922 115 3PZ 0.04485 0.09908 0.05881 -0.07144 0.09394 116 12 H 1S -0.12625 0.12098 0.23564 0.13635 -0.23548 117 2S 0.20611 -0.02636 0.09966 -0.01196 0.11770 118 3PX -0.04605 0.02279 -0.01701 -0.01895 0.03442 119 3PY -0.05763 0.04043 -0.09843 -0.02849 0.02923 120 3PZ -0.09401 0.05487 0.05830 0.07180 -0.09397 121 13 H 1S 0.07096 0.02000 0.05584 0.23633 0.20310 122 2S 0.07652 0.01102 -0.01558 0.01338 0.01417 123 3PX 0.14172 -0.11373 -0.02229 0.08616 -0.01553 124 3PY 0.05640 -0.01129 -0.09349 -0.09249 -0.08777 125 3PZ 0.09192 -0.10742 0.02814 0.08946 -0.04244 126 14 H 1S -0.22097 -0.19520 0.10370 0.09373 0.23290 127 2S -0.03041 0.01356 -0.08595 0.04227 -0.06745 128 3PX -0.10644 -0.12780 0.06066 0.03314 0.10362 129 3PY 0.03534 0.09343 -0.01266 0.05037 -0.05885 130 3PZ 0.00385 -0.05645 -0.05935 0.00419 -0.10126 131 15 H 1S -0.29330 0.03060 0.10365 -0.09176 -0.23277 132 2S -0.01712 -0.03004 -0.08491 -0.04276 0.06713 133 3PX -0.16110 0.04233 0.06123 -0.03181 -0.10454 134 3PY -0.08259 0.05698 0.01201 0.05143 -0.05817 135 3PZ 0.03011 -0.04869 0.05834 0.00439 -0.10113 136 16 H 1S 0.06763 0.02701 0.05749 -0.23659 -0.20415 137 2S 0.06899 0.03555 -0.01525 -0.01349 -0.01371 138 3PX 0.04959 0.17503 -0.02085 -0.08682 0.01519 139 3PY -0.04004 -0.04115 0.09363 -0.09209 -0.08829 140 3PZ -0.01246 -0.14076 -0.02885 0.08920 -0.04267 141 17 H 1S -0.06914 -0.02707 0.05745 -0.23618 -0.20368 142 2S -0.06881 -0.03594 -0.01525 -0.01328 -0.01390 143 3PX 0.05015 0.17469 0.02130 0.08634 -0.01535 144 3PY 0.03968 0.04094 0.09381 -0.09212 -0.08813 145 3PZ -0.01274 -0.14076 0.02879 -0.08900 0.04231 146 18 H 1S 0.12691 -0.12129 0.23546 0.13565 -0.23605 147 2S -0.20587 0.02560 0.10007 -0.01098 0.11785 148 3PX -0.04592 0.02281 0.01712 0.01914 -0.03448 149 3PY 0.05731 -0.04012 -0.09876 -0.02868 0.02949 150 3PZ -0.09437 0.05492 -0.05806 -0.07123 0.09432 96 97 98 99 100 V V V V V Eigenvalues -- 2.06731 2.10463 2.10807 2.19048 2.19540 1 1 C 1S -0.01001 0.02337 0.04886 0.03872 -0.00667 2 2S 0.08501 -0.01360 0.31408 0.37061 0.08053 3 2PX 0.03672 -0.05536 -0.06269 0.12890 -0.03588 4 2PY -0.03354 0.08960 0.06949 0.00607 -0.00856 5 2PZ 0.01972 -0.01529 -0.02463 -0.02870 -0.08387 6 3S 0.05996 -0.45411 -2.07980 -1.57746 0.06372 7 3PX 0.05594 0.28314 -0.32469 0.21792 0.09037 8 3PY -0.10890 0.12695 0.52579 0.93299 -0.13924 9 3PZ -0.11774 0.25392 0.60122 0.34048 0.39242 10 4XX -0.00694 0.09659 -0.05399 0.18995 -0.09116 11 4YY 0.12252 -0.29364 -0.17203 -0.11387 -0.09642 12 4ZZ -0.15525 0.28147 0.23269 -0.10387 0.16152 13 4XY -0.15170 0.13155 0.07035 -0.05175 0.13146 14 4XZ -0.06523 0.00203 0.13536 0.01918 0.01420 15 4YZ -0.00003 0.03640 -0.15350 -0.13671 -0.06319 16 2 C 1S 0.00001 -0.01947 -0.04422 -0.08745 0.00070 17 2S -0.00075 -0.20138 -0.13263 -0.86228 0.00792 18 2PX -0.00011 -0.00323 0.08967 -0.05851 0.00090 19 2PY 0.01349 0.00011 -0.00006 -0.00066 -0.08042 20 2PZ 0.09169 -0.00015 0.00016 0.00132 0.12447 21 3S 0.00175 0.94398 1.69339 3.49338 -0.02856 22 3PX -0.00011 0.38323 0.78537 1.54811 -0.01333 23 3PY -0.04956 -0.00013 0.00002 0.00180 0.18210 24 3PZ -0.26126 0.00028 -0.00003 -0.00640 -0.71799 25 4XX -0.00021 0.09494 0.11962 0.42183 -0.00403 26 4YY 0.00022 0.08302 0.06022 -0.18655 0.00204 27 4ZZ 0.00029 -0.12641 -0.22306 -0.23033 0.00181 28 4XY -0.18449 0.00050 -0.00041 -0.00142 -0.13959 29 4XZ 0.36780 -0.00052 0.00061 0.00262 0.19685 30 4YZ 0.00032 -0.04070 -0.08139 0.04491 -0.00040 31 3 C 1S 0.01012 0.02332 0.04889 0.03889 0.00610 32 2S -0.08441 -0.01282 0.31258 0.36908 -0.08600 33 2PX -0.03670 -0.05572 -0.06288 0.12932 0.03356 34 2PY -0.03360 -0.08949 -0.07001 -0.00557 -0.00842 35 2PZ 0.01944 0.01526 0.02447 0.02717 -0.08440 36 3S -0.06190 -0.45620 -2.07773 -1.57861 -0.04136 37 3PX -0.05515 0.28398 -0.32439 0.21403 -0.09407 38 3PY -0.10937 -0.12617 -0.52486 -0.93895 -0.12406 39 3PZ -0.11643 -0.25352 -0.60116 -0.33412 0.39634 40 4XX 0.00758 0.09652 -0.05409 0.19222 0.08864 41 4YY -0.12223 -0.29359 -0.17206 -0.11176 0.09783 42 4ZZ 0.15474 0.28127 0.23313 -0.10760 -0.16006 43 4XY -0.15177 -0.13171 -0.07026 0.05407 0.13129 44 4XZ -0.06451 -0.00169 -0.13601 -0.01986 0.01453 45 4YZ 0.00045 0.03625 -0.15328 -0.13612 0.06543 46 4 C 1S -0.01000 0.02332 -0.04892 0.03887 0.00601 47 2S 0.08428 -0.01401 -0.31328 0.36960 -0.08764 48 2PX -0.03648 0.05586 -0.06309 -0.12952 -0.03345 49 2PY 0.03314 -0.08991 0.07009 -0.00653 -0.00855 50 2PZ 0.01948 -0.01519 0.02459 -0.02789 0.08436 51 3S 0.05987 -0.45381 2.07989 -1.57947 -0.03513 52 3PX -0.05583 -0.28474 -0.32291 -0.21754 0.09300 53 3PY 0.10910 -0.12543 0.52455 -0.93484 -0.12238 54 3PZ -0.11629 0.25332 -0.60255 0.33603 -0.39703 55 4XX -0.00737 0.09624 0.05402 0.19119 0.08808 56 4YY 0.12126 -0.29447 0.17273 -0.11214 0.09749 57 4ZZ -0.15351 0.28263 -0.23367 -0.10641 -0.15897 58 4XY -0.15088 0.13203 -0.07073 -0.05412 -0.13092 59 4XZ 0.06477 -0.00210 0.13613 -0.01876 0.01469 60 4YZ -0.00029 -0.03617 -0.15361 0.13556 -0.06629 61 5 C 1S -0.00004 -0.01945 0.04423 -0.08745 0.00079 62 2S -0.00059 -0.20131 0.13274 -0.86225 0.00896 63 2PX 0.00037 0.00327 0.08967 0.05852 -0.00096 64 2PY -0.01349 0.00021 -0.00023 -0.00107 -0.08042 65 2PZ 0.09169 -0.00013 0.00025 -0.00121 -0.12447 66 3S 0.00159 0.94317 -1.69387 3.49316 -0.03446 67 3PX -0.00218 -0.38286 0.78557 -1.54803 0.01599 68 3PY 0.04955 -0.00023 0.00104 0.00088 0.18212 69 3PZ -0.26126 0.00139 -0.00109 0.00752 0.71800 70 4XX -0.00069 0.09489 -0.11968 0.42182 -0.00348 71 4YY 0.00062 0.08299 -0.06026 -0.18655 0.00218 72 4ZZ 0.00024 -0.12630 0.22313 -0.23032 0.00103 73 4XY -0.18449 0.00035 -0.00041 0.00063 0.13959 74 4XZ -0.36779 0.00016 -0.00051 -0.00060 0.19689 75 4YZ 0.00077 0.04065 -0.08141 -0.04490 0.00019 76 6 C 1S 0.01012 0.02332 -0.04886 0.03873 -0.00677 77 2S -0.08515 -0.01272 -0.31337 0.36998 0.07891 78 2PX 0.03693 0.05515 -0.06253 -0.12870 0.03598 79 2PY 0.03400 0.08912 -0.06949 0.00510 -0.00841 80 2PZ 0.01968 0.01533 -0.02453 0.02799 0.08393 81 3S -0.06197 -0.45448 2.07810 -1.57609 0.06989 82 3PX 0.05528 -0.28269 -0.32591 -0.21450 -0.09149 83 3PY 0.10919 0.12721 -0.52624 0.93694 -0.14099 84 3PZ -0.11786 -0.25351 0.60007 -0.33849 -0.39179 85 4XX 0.00715 0.09693 0.05397 0.19097 -0.09175 86 4YY -0.12347 -0.29259 0.17163 -0.11349 -0.09677 87 4ZZ 0.15647 0.27987 -0.23242 -0.10504 0.16264 88 4XY -0.15258 -0.13116 0.07000 0.05169 -0.13184 89 4XZ 0.06496 0.00148 -0.13524 0.02026 0.01401 90 4YZ -0.00078 -0.03662 -0.15314 0.13723 0.06233 91 7 H 1S 0.10267 0.25118 0.16932 0.00815 -0.14545 92 2S -0.11156 -0.05703 -0.02157 -0.10583 -0.00315 93 3PX 0.05955 -0.11455 -0.04021 -0.19070 -0.00518 94 3PY -0.10254 -0.11436 -0.03091 0.16758 0.11619 95 3PZ 0.11129 0.06711 0.24572 -0.03680 0.06700 96 8 H 1S 0.25863 -0.00752 -0.02492 -0.16443 0.25469 97 2S -0.04407 0.00282 0.02405 0.07210 0.10144 98 3PX -0.05584 -0.12279 -0.11411 -0.09022 0.16404 99 3PY 0.00701 0.09940 0.02934 -0.06474 -0.00690 100 3PZ 0.16886 -0.00904 -0.04082 -0.06529 0.31806 101 9 H 1S -0.25885 -0.00680 -0.02571 -0.16980 -0.25171 102 2S 0.04352 0.00265 0.02441 0.07075 -0.10309 103 3PX 0.05596 -0.12289 -0.11405 -0.09150 -0.16266 104 3PY 0.00703 -0.09969 -0.02922 0.06487 -0.00813 105 3PZ 0.16864 0.00820 0.04167 0.07042 0.31686 106 10 H 1S -0.10741 -0.16662 0.09688 0.17956 -0.16223 107 2S -0.04447 0.00206 -0.04926 -0.11647 -0.05435 108 3PX -0.00798 0.12043 -0.09231 -0.10729 0.04118 109 3PY -0.09566 0.01622 0.00263 -0.03613 0.02390 110 3PZ 0.10795 0.08732 -0.14746 0.00656 0.06294 111 11 H 1S 0.10694 -0.16774 -0.09734 0.17838 -0.16102 112 2S 0.04471 0.00219 0.04951 -0.11628 -0.05466 113 3PX -0.00848 -0.12014 -0.09240 0.10619 -0.04147 114 3PY 0.09583 0.01623 -0.00211 -0.03300 0.02423 115 3PZ 0.10780 -0.08827 -0.14771 -0.00726 -0.06233 116 12 H 1S 0.10517 -0.16842 0.09844 0.18083 0.15716 117 2S 0.04494 0.00260 -0.04963 -0.11605 0.05652 118 3PX 0.00859 0.12046 -0.09298 -0.10687 -0.03898 119 3PY -0.09564 -0.01668 -0.00178 0.03207 0.02413 120 3PZ 0.10705 -0.08842 0.14845 -0.00683 0.06220 121 13 H 1S -0.10154 0.25178 -0.17036 0.00991 -0.14509 122 2S 0.11142 -0.05759 0.02159 -0.10434 -0.00354 123 3PX 0.05990 0.11478 -0.04036 0.19328 0.00528 124 3PY 0.10189 -0.11483 0.03163 0.16823 0.11573 125 3PZ 0.11101 -0.06743 0.24597 0.03443 -0.06719 126 14 H 1S -0.25857 -0.00660 0.02482 -0.16575 0.25508 127 2S 0.04406 0.00252 -0.02391 0.07271 0.10168 128 3PX -0.05521 0.12291 -0.11465 0.08731 -0.16442 129 3PY -0.00635 0.09929 -0.02912 -0.06539 -0.00643 130 3PZ 0.16876 0.00811 -0.04074 0.06348 -0.31793 131 15 H 1S 0.25890 -0.00770 0.02582 -0.16846 -0.25137 132 2S -0.04351 0.00292 -0.02455 0.07015 -0.10284 133 3PX 0.05658 0.12265 -0.11362 0.09438 0.16223 134 3PY -0.00769 -0.09977 0.02954 0.06419 -0.00860 135 3PZ 0.16873 -0.00909 0.04176 -0.07224 -0.31696 136 16 H 1S 0.10355 0.25009 -0.16845 0.01033 0.14575 137 2S -0.11177 -0.05733 0.02145 -0.10622 0.00522 138 3PX -0.05927 0.11441 -0.03983 0.19045 -0.00888 139 3PY 0.10276 0.11362 -0.03027 -0.16561 0.11954 140 3PZ 0.11225 0.06717 -0.24466 -0.03896 -0.06586 141 17 H 1S -0.10244 0.25086 0.16926 0.01209 0.14536 142 2S 0.11162 -0.05790 -0.02141 -0.10472 0.00559 143 3PX -0.05962 -0.11468 -0.03987 -0.19302 0.00903 144 3PY -0.10211 0.11411 0.03088 -0.16628 0.11910 145 3PZ 0.11198 -0.06773 -0.24485 0.03659 0.06609 146 18 H 1S -0.10565 -0.16740 -0.09782 0.18206 0.15834 147 2S -0.04470 0.00250 0.04938 -0.11625 0.05622 148 3PX 0.00808 -0.12084 -0.09278 0.10795 0.03867 149 3PY 0.09547 -0.01668 0.00230 0.03519 0.02374 150 3PZ 0.10721 0.08762 0.14811 0.00613 -0.06279 101 102 103 104 105 V V V V V Eigenvalues -- 2.20463 2.23226 2.25270 2.29032 2.29164 1 1 C 1S 0.01663 0.02385 -0.03097 -0.09187 0.02660 2 2S 0.13195 0.51448 0.05426 -0.93687 -0.02009 3 2PX -0.00052 -0.00144 0.01299 -0.03139 0.13163 4 2PY 0.09526 -0.04742 -0.08480 0.06390 0.05925 5 2PZ -0.05881 -0.05511 -0.02429 -0.08685 0.07519 6 3S -0.65771 -1.70537 0.67341 4.34069 -0.55706 7 3PX 0.07101 -0.08754 0.13505 0.62823 -0.01200 8 3PY -0.20874 0.32455 -0.14220 -1.66938 0.41585 9 3PZ 0.32173 0.36787 -0.35931 -0.44552 -0.08628 10 4XX -0.12972 0.07773 0.20125 -0.01966 0.08816 11 4YY -0.03737 0.05364 0.00360 0.06679 -0.11137 12 4ZZ 0.15930 -0.20320 -0.24146 0.03119 0.03418 13 4XY 0.03975 -0.01840 -0.01743 0.17235 -0.27871 14 4XZ -0.06308 -0.04932 -0.03392 -0.10904 0.01152 15 4YZ -0.01260 -0.10290 0.15096 0.31716 0.00954 16 2 C 1S 0.00042 -0.02758 0.00003 0.08781 -0.05923 17 2S 0.00387 -0.31005 0.00238 0.30671 -0.01198 18 2PX 0.00035 0.05014 0.00041 -0.23744 0.07674 19 2PY 0.04879 -0.00029 -0.06381 -0.00091 0.00017 20 2PZ 0.03823 -0.00150 -0.14814 0.00015 0.00020 21 3S -0.01469 1.62164 -0.00503 -3.93632 1.15460 22 3PX -0.00670 0.32082 -0.00026 -1.31234 0.61669 23 3PY 0.34502 -0.00424 -0.52049 -0.00249 0.00178 24 3PZ -0.15337 0.00570 0.48099 -0.00311 -0.00050 25 4XX -0.00196 0.03914 -0.00061 -0.05017 -0.01199 26 4YY 0.00091 -0.13408 0.00205 -0.07561 0.27718 27 4ZZ 0.00112 0.08713 -0.00147 0.17032 -0.33979 28 4XY 0.06442 -0.00111 -0.20325 -0.00179 0.00042 29 4XZ 0.20203 -0.00226 -0.20161 -0.00020 0.00093 30 4YZ -0.00008 -0.02044 0.00024 -0.14731 0.19105 31 3 C 1S -0.01677 0.02417 0.03113 -0.09134 0.02650 32 2S -0.13340 0.51348 -0.05936 -0.93631 -0.01852 33 2PX -0.00100 -0.00185 -0.01341 -0.03094 0.13225 34 2PY 0.09531 0.04547 -0.08541 -0.06404 -0.05835 35 2PZ -0.05924 0.05520 -0.02618 0.08590 -0.07540 36 3S 0.66117 -1.71302 -0.66764 4.33024 -0.55479 37 3PX -0.07758 -0.08727 -0.13792 0.62705 -0.01484 38 3PY -0.20164 -0.32365 -0.14453 1.66325 -0.41753 39 3PZ 0.32376 -0.37375 -0.35485 0.44559 0.09133 40 4XX 0.12730 0.07401 -0.20241 -0.02141 0.08892 41 4YY 0.03952 0.05267 -0.00476 0.06768 -0.11142 42 4ZZ -0.15878 -0.19813 0.24507 0.03270 0.03320 43 4XY 0.03915 0.01734 -0.01567 -0.17124 0.27824 44 4XZ -0.06275 0.04983 -0.03685 0.10895 -0.01106 45 4YZ 0.01352 -0.10510 -0.15030 0.31595 0.01049 46 4 C 1S 0.01628 -0.02423 -0.03114 0.09146 0.02657 47 2S 0.12885 -0.51356 0.05819 0.93704 -0.01898 48 2PX 0.00031 -0.00156 -0.01319 -0.03125 -0.13210 49 2PY -0.09518 -0.04554 0.08511 0.06419 -0.05849 50 2PZ -0.05866 0.05525 -0.02603 0.08597 0.07551 51 3S -0.64145 1.71378 0.66976 -4.33277 -0.55585 52 3PX -0.07364 -0.08690 -0.13767 0.62609 0.01539 53 3PY 0.21313 0.32437 0.14553 -1.66490 -0.41715 54 3PZ 0.31821 -0.37445 -0.35638 0.44727 -0.08949 55 4XX -0.12973 -0.07420 0.20219 0.02170 0.08807 56 4YY -0.03765 -0.05323 0.00411 -0.06689 -0.11120 57 4ZZ 0.15968 0.19886 -0.24395 -0.03368 0.03388 58 4XY 0.03986 0.01795 -0.01626 -0.17185 -0.27810 59 4XZ 0.06307 -0.04988 0.03681 -0.10856 -0.01129 60 4YZ 0.01196 -0.10487 -0.15111 0.31590 -0.00992 61 5 C 1S 0.00067 0.02758 0.00002 -0.08782 -0.05921 62 2S 0.00654 0.31007 -0.00034 -0.30673 -0.01191 63 2PX -0.00009 0.05013 -0.00023 -0.23746 -0.07668 64 2PY -0.04879 0.00071 0.06381 0.00069 0.00026 65 2PZ 0.03823 -0.00142 -0.14814 0.00029 0.00062 66 3S -0.02904 -1.62172 -0.00026 3.93676 1.15370 67 3PX 0.01150 0.32086 0.00292 -1.31253 -0.61639 68 3PY -0.34501 0.00480 0.52047 0.00209 0.00084 69 3PZ -0.15337 0.00404 0.48098 -0.00053 -0.00184 70 4XX -0.00355 -0.03914 -0.00004 0.05015 -0.01200 71 4YY 0.00101 0.13408 -0.00071 0.07570 0.27717 72 4ZZ 0.00240 -0.08713 0.00052 -0.17043 -0.33976 73 4XY 0.06442 -0.00128 -0.20325 -0.00149 0.00000 74 4XZ -0.20201 0.00217 0.20161 -0.00025 -0.00057 75 4YZ 0.00040 -0.02044 -0.00006 -0.14736 -0.19101 76 6 C 1S -0.01712 -0.02380 0.03096 0.09177 0.02649 77 2S -0.13650 -0.51441 -0.05543 0.93616 -0.02008 78 2PX 0.00081 -0.00171 0.01320 -0.03115 -0.13176 79 2PY -0.09538 0.04735 0.08509 -0.06370 0.05914 80 2PZ -0.05937 -0.05506 -0.02445 -0.08681 -0.07504 81 3S 0.67742 1.70468 -0.67128 -4.33856 -0.55399 82 3PX 0.07490 -0.08790 0.13532 0.62908 0.01115 83 3PY 0.19722 -0.32386 0.14121 1.66795 0.41549 84 3PZ 0.32719 0.36720 -0.35773 -0.44399 0.08833 85 4XX 0.12729 -0.07755 -0.20147 0.01946 0.08900 86 4YY 0.03924 -0.05308 -0.00424 -0.06764 -0.11157 87 4ZZ -0.15839 0.20247 0.24258 -0.03023 0.03351 88 4XY 0.03904 -0.01779 -0.01684 0.17192 0.27878 89 4XZ 0.06276 0.04928 0.03395 0.10945 0.01124 90 4YZ -0.01416 -0.10314 0.15014 0.31722 -0.01026 91 7 H 1S -0.18330 0.05656 0.05496 0.03057 -0.10090 92 2S -0.09682 0.16747 -0.06301 0.07151 -0.05337 93 3PX 0.18749 -0.01612 -0.07261 -0.03951 0.15525 94 3PY -0.05036 0.08116 0.02956 -0.05555 0.02708 95 3PZ -0.22832 0.19280 -0.06700 0.18671 -0.02757 96 8 H 1S 0.13525 -0.14441 -0.18149 0.12510 0.08298 97 2S -0.04402 -0.04731 -0.09530 0.07379 -0.03942 98 3PX -0.18047 0.06866 -0.10448 0.07415 -0.11620 99 3PY -0.00124 -0.17397 0.16700 -0.02549 0.14398 100 3PZ -0.08116 -0.06388 -0.15782 0.00640 0.08215 101 9 H 1S -0.13377 -0.14005 0.18367 0.12416 0.08190 102 2S 0.04297 -0.04550 0.09518 0.07277 -0.03888 103 3PX 0.18168 0.07052 0.10283 0.07379 -0.11509 104 3PY -0.00141 0.17630 0.16211 0.02691 -0.14428 105 3PZ -0.08183 0.06000 -0.15942 -0.00488 -0.08249 106 10 H 1S 0.11144 -0.25047 -0.15104 0.36992 0.05835 107 2S -0.00078 0.15881 0.06811 0.20951 0.07159 108 3PX -0.10596 -0.18507 -0.14973 -0.00804 0.10437 109 3PY -0.22362 -0.24354 -0.17864 -0.14993 -0.24227 110 3PZ -0.08096 0.10200 0.13594 -0.02078 -0.01571 111 11 H 1S -0.11308 0.25103 0.15056 -0.37046 0.05792 112 2S 0.00231 -0.15968 -0.06726 -0.20910 0.07179 113 3PX -0.10675 -0.18507 -0.15012 -0.00777 -0.10421 114 3PY 0.22369 0.24406 0.17730 0.14946 -0.24311 115 3PZ -0.08046 0.10231 0.13598 -0.02072 0.01504 116 12 H 1S -0.11433 -0.24788 0.15256 0.37068 0.05874 117 2S 0.00258 0.15885 -0.07104 0.20781 0.07346 118 3PX 0.10632 -0.18326 0.15256 -0.00495 0.10411 119 3PY -0.22307 0.24179 -0.18222 0.14834 0.24488 120 3PZ -0.08000 -0.10047 0.13769 0.02160 0.01513 121 13 H 1S 0.18266 -0.05608 -0.05503 -0.03082 -0.10065 122 2S 0.09790 -0.16751 0.06302 -0.07171 -0.05346 123 3PX 0.18496 -0.01624 -0.07353 -0.03941 -0.15526 124 3PY 0.04807 -0.08166 -0.03031 0.05623 0.02706 125 3PZ -0.22808 0.19374 -0.06637 0.18549 0.02782 126 14 H 1S -0.13320 0.14420 0.18223 -0.12492 0.08212 127 2S 0.04333 0.04698 0.09492 -0.07373 -0.04014 128 3PX -0.18181 0.06923 -0.10465 0.07419 0.11660 129 3PY 0.00241 0.17375 -0.16601 0.02584 0.14449 130 3PZ -0.08182 -0.06340 -0.15795 0.00589 -0.08162 131 15 H 1S 0.13580 0.14026 -0.18293 -0.12431 0.08282 132 2S -0.04365 0.04582 -0.09555 -0.07285 -0.03814 133 3PX 0.18032 0.06994 0.10265 0.07382 0.11466 134 3PY 0.00025 -0.17652 -0.16310 -0.02659 -0.14377 135 3PZ -0.08117 0.06048 -0.15926 -0.00535 0.08303 136 16 H 1S -0.18370 -0.05497 0.05644 -0.03105 -0.10041 137 2S -0.09727 -0.16759 -0.06000 -0.07252 -0.05186 138 3PX -0.18738 -0.01347 0.07408 -0.03880 -0.15467 139 3PY 0.05097 0.08071 -0.03073 -0.05645 -0.02762 140 3PZ -0.22968 -0.19334 -0.06303 -0.18797 -0.02604 141 17 H 1S 0.18308 0.05449 -0.05652 0.03126 -0.10017 142 2S 0.09836 0.16764 0.06000 0.07275 -0.05198 143 3PX -0.18486 -0.01358 0.07500 -0.03863 0.15470 144 3PY -0.04868 -0.08120 0.03149 0.05708 -0.02763 145 3PZ -0.22945 -0.19427 -0.06240 -0.18686 0.02637 146 18 H 1S 0.11271 0.24731 -0.15305 -0.37013 0.05935 147 2S -0.00102 -0.15797 0.07188 -0.20826 0.07335 148 3PX 0.10554 -0.18326 0.15216 -0.00530 -0.10427 149 3PY 0.22303 -0.24127 0.18356 -0.14877 0.24409 150 3PZ -0.08051 -0.10016 0.13765 0.02165 -0.01580 106 107 108 109 110 V V V V V Eigenvalues -- 2.29690 2.32183 2.34564 2.34897 2.37001 1 1 C 1S 0.01099 0.01255 0.03532 0.02600 -0.00906 2 2S 0.05978 0.23038 -0.11962 0.09988 0.06003 3 2PX 0.02751 0.13510 -0.01020 -0.13320 0.08085 4 2PY 0.04348 -0.12014 -0.04408 -0.10501 -0.02702 5 2PZ -0.02023 0.08844 0.10895 0.06122 0.01781 6 3S -0.25616 -0.31879 -0.45399 -0.78162 0.13355 7 3PX 0.29984 -0.28932 -0.16350 -0.47772 -0.04343 8 3PY 0.00229 0.41376 0.32943 -0.06360 0.44082 9 3PZ 0.50962 -0.28889 -0.03069 0.23643 -0.50474 10 4XX 0.11175 0.02068 -0.19363 -0.07393 0.09594 11 4YY -0.03224 0.05839 0.20762 0.14708 -0.11623 12 4ZZ -0.09737 -0.12505 0.03180 -0.08144 0.02100 13 4XY -0.14816 -0.05486 -0.26201 -0.07089 0.09103 14 4XZ 0.03905 -0.00232 0.07576 0.26664 -0.09821 15 4YZ -0.06644 -0.02067 -0.07841 0.08052 0.00487 16 2 C 1S -0.02397 0.00002 -0.00002 0.01877 0.00024 17 2S 0.06576 0.00231 0.00347 -0.09840 0.00263 18 2PX 0.04340 0.00042 -0.00123 0.03391 -0.00055 19 2PY -0.00003 0.04317 0.18487 0.00346 0.01664 20 2PZ -0.00026 0.03598 -0.11075 -0.00205 -0.10074 21 3S 0.57367 -0.00383 -0.01429 -0.05119 -0.01419 22 3PX 0.10981 -0.00179 -0.00278 -0.14423 -0.00496 23 3PY -0.00048 0.17211 0.01022 0.00045 -0.21470 24 3PZ 0.00080 -0.18421 0.54962 0.01221 1.05076 25 4XX -0.11321 -0.00130 -0.00149 0.05663 -0.00113 26 4YY 0.19596 0.00181 -0.00021 -0.00071 0.00016 27 4ZZ -0.11374 -0.00079 0.00124 -0.03382 0.00071 28 4XY -0.00016 0.10666 0.25661 0.00468 -0.07015 29 4XZ 0.00061 -0.22004 -0.05483 -0.00009 0.12062 30 4YZ 0.04572 0.00025 0.00463 -0.30469 0.00060 31 3 C 1S 0.01105 -0.01237 -0.03700 0.02466 0.00832 32 2S 0.06087 -0.23134 0.10844 0.10399 -0.06721 33 2PX 0.02828 -0.13554 0.01453 -0.13261 -0.08043 34 2PY -0.04258 -0.12032 -0.04821 0.10377 -0.02785 35 2PZ 0.01958 0.08759 0.11145 -0.05760 0.01824 36 3S -0.25739 0.31638 0.51684 -0.76225 -0.10075 37 3PX 0.29754 0.28757 0.18693 -0.47153 0.05072 38 3PY -0.00611 0.41594 0.33857 0.07776 0.45075 39 3PZ -0.50720 -0.29124 -0.01723 -0.23823 -0.50060 40 4XX 0.11229 -0.02088 0.19621 -0.06627 -0.09542 41 4YY -0.03210 -0.05740 -0.21269 0.14041 0.11619 42 4ZZ -0.09827 0.12439 -0.02838 -0.08423 -0.02087 43 4XY 0.14808 -0.05217 -0.26561 0.06215 0.09046 44 4XZ -0.03874 -0.00374 0.08590 -0.26421 -0.09640 45 4YZ -0.06679 0.02070 0.07771 0.08409 -0.00352 46 4 C 1S 0.01103 -0.01260 0.03696 -0.02461 -0.00841 47 2S 0.06094 -0.23223 -0.10866 -0.10337 0.06586 48 2PX -0.02824 0.13500 0.01470 -0.13317 -0.08012 49 2PY -0.04268 -0.12056 0.04836 -0.10347 0.02790 50 2PZ -0.01963 -0.08782 0.11158 -0.05728 0.01819 51 3S -0.25695 0.32420 -0.51581 0.76100 0.10528 52 3PX -0.29830 -0.28974 0.18656 -0.47077 0.05037 53 3PY -0.00442 0.41761 -0.33790 -0.07913 -0.44844 54 3PZ 0.50722 0.28914 -0.01710 -0.23923 -0.49995 55 4XX 0.11209 -0.02027 -0.19638 0.06640 0.09536 56 4YY -0.03164 -0.05817 0.21303 -0.14042 -0.11599 57 4ZZ -0.09859 0.12449 0.02810 0.08396 0.02085 58 4XY -0.14841 0.05260 -0.26547 0.06185 0.09017 59 4XZ -0.03848 -0.00283 -0.08550 0.26403 0.09625 60 4YZ 0.06638 -0.02041 0.07750 0.08416 -0.00364 61 5 C 1S -0.02395 0.00009 0.00008 -0.01877 -0.00003 62 2S 0.06580 0.00349 -0.00276 0.09842 0.00023 63 2PX -0.04336 -0.00038 -0.00171 0.03390 -0.00092 64 2PY -0.00007 0.04317 -0.18487 -0.00378 -0.01664 65 2PZ 0.00008 -0.03598 -0.11075 -0.00176 -0.10074 66 3S 0.57304 -0.00898 0.01200 0.05114 0.00452 67 3PX -0.10961 0.00388 -0.00079 -0.14419 0.00022 68 3PY -0.00041 0.17211 -0.01022 -0.00098 0.21466 69 3PZ 0.00013 0.18422 0.54961 0.01219 1.05076 70 4XX -0.11321 -0.00237 0.00194 -0.05662 -0.00025 71 4YY 0.19595 0.00139 0.00015 0.00071 0.00035 72 4ZZ -0.11372 0.00057 -0.00171 0.03381 -0.00007 73 4XY 0.00033 -0.10666 0.25661 0.00479 -0.07014 74 4XZ 0.00066 -0.22004 0.05483 0.00019 -0.12062 75 4YZ -0.04570 -0.00048 0.00468 -0.30469 0.00068 76 6 C 1S 0.01098 0.01231 -0.03536 -0.02606 0.00896 77 2S 0.05941 0.22948 0.11943 -0.10050 -0.06138 78 2PX -0.02754 -0.13565 -0.01006 -0.13264 0.08116 79 2PY 0.04341 -0.11990 0.04392 0.10530 0.02697 80 2PZ 0.02021 -0.08821 0.10881 0.06153 0.01786 81 3S -0.25524 -0.31093 0.45498 0.78291 -0.12897 82 3PX -0.29927 0.28714 -0.16381 -0.47850 -0.04372 83 3PY 0.00345 0.41209 -0.33004 0.06221 -0.44314 84 3PZ -0.50947 0.29098 -0.03073 0.23542 -0.50532 85 4XX 0.11194 0.02129 0.19346 0.07379 -0.09601 86 4YY -0.03268 0.05762 -0.20728 -0.14705 0.11642 87 4ZZ -0.09703 -0.12496 -0.03208 0.08170 -0.02101 88 4XY 0.14778 0.05444 -0.26214 -0.07120 0.09130 89 4XZ 0.03928 -0.00322 -0.07615 -0.26684 0.09836 90 4YZ 0.06674 0.02097 -0.07862 0.08045 0.00475 91 7 H 1S 0.01145 0.11374 0.18200 -0.02975 0.01648 92 2S 0.17193 0.16047 -0.03680 0.06918 0.28119 93 3PX 0.03561 -0.08365 -0.03193 0.29987 0.06052 94 3PY 0.08889 -0.07679 -0.21264 -0.06879 0.04725 95 3PZ 0.36376 0.09234 -0.03623 0.07752 0.20799 96 8 H 1S 0.00819 -0.07624 -0.15068 -0.03668 -0.09343 97 2S -0.01797 0.23901 -0.08737 -0.05800 -0.40801 98 3PX -0.03230 0.31052 -0.02312 0.09893 -0.28657 99 3PY -0.12121 -0.15646 0.03617 0.24549 -0.03237 100 3PZ 0.00022 0.11852 -0.16087 0.04806 -0.21287 101 9 H 1S 0.00795 0.07750 0.15291 -0.03150 0.09482 102 2S -0.01654 -0.23971 0.08994 -0.05227 0.40863 103 3PX -0.03006 -0.31053 0.01975 0.10182 0.28646 104 3PY 0.12262 -0.15699 0.04372 -0.24413 -0.03090 105 3PZ -0.00153 0.11752 -0.15916 -0.05482 -0.21275 106 10 H 1S -0.07391 0.17187 -0.04916 -0.06376 -0.09412 107 2S -0.18636 0.11082 -0.01299 0.03419 -0.18395 108 3PX 0.10679 0.00264 0.16236 -0.07983 0.27291 109 3PY 0.24876 -0.22911 -0.09558 -0.01510 0.06089 110 3PZ -0.00788 -0.07707 -0.03176 0.01707 -0.02137 111 11 H 1S -0.07386 0.17228 0.04913 0.06333 0.09365 112 2S -0.18651 0.11085 0.01309 -0.03477 0.18348 113 3PX -0.10743 -0.00298 0.16242 -0.07954 0.27271 114 3PY 0.24955 -0.22891 0.09524 0.01604 -0.06070 115 3PZ 0.00831 0.07668 -0.03156 0.01694 -0.02139 116 12 H 1S -0.07265 -0.17308 0.05439 -0.06141 0.09578 117 2S -0.18602 -0.11154 0.01264 0.03684 0.18427 118 3PX 0.10735 -0.00169 -0.16011 -0.08698 -0.27209 119 3PY -0.24809 -0.22966 -0.09597 0.01372 0.06073 120 3PZ 0.00923 -0.07596 -0.03094 -0.01893 -0.02177 121 13 H 1S 0.01154 0.11375 -0.18197 0.02941 -0.01660 122 2S 0.17256 0.16027 0.03697 -0.06970 -0.28047 123 3PX -0.03541 0.08437 -0.03211 0.29940 0.05975 124 3PY 0.08873 -0.07691 0.21251 0.06881 -0.04734 125 3PZ -0.36462 -0.09158 -0.03646 0.07791 0.20761 126 14 H 1S 0.00830 -0.07602 0.15086 0.03677 0.09406 127 2S -0.01763 0.23933 0.08721 0.05743 0.40802 128 3PX 0.03195 -0.31045 -0.02357 0.09946 -0.28675 129 3PY -0.12172 -0.15647 -0.03558 -0.24503 0.03237 130 3PZ -0.00044 -0.11767 -0.16103 0.04823 -0.21233 131 15 H 1S 0.00787 0.07773 -0.15271 0.03142 -0.09419 132 2S -0.01685 -0.23940 -0.09011 0.05284 -0.40861 133 3PX 0.03039 0.31061 0.01931 0.10128 0.28626 134 3PY 0.12211 -0.15698 -0.04432 0.24458 0.03092 135 3PZ 0.00132 -0.11837 -0.15899 -0.05465 -0.21329 136 16 H 1S 0.01227 -0.11477 0.18096 0.03603 0.01675 137 2S 0.17327 -0.15849 -0.03454 -0.06873 0.28126 138 3PX -0.03513 -0.08590 0.02060 0.30038 -0.06301 139 3PY -0.08906 -0.07679 0.21453 -0.06136 -0.04682 140 3PZ 0.36417 -0.09021 -0.03364 -0.07691 0.20765 141 17 H 1S 0.01235 -0.11478 -0.18095 -0.03569 -0.01688 142 2S 0.17388 -0.15830 0.03468 0.06926 -0.28057 143 3PX 0.03495 0.08662 0.02080 0.29991 -0.06224 144 3PY -0.08893 -0.07691 -0.21440 0.06138 0.04692 145 3PZ -0.36496 0.08944 -0.03384 -0.07731 0.20729 146 18 H 1S -0.07258 -0.17267 -0.05445 0.06183 -0.09625 147 2S -0.18581 -0.11152 -0.01258 -0.03626 -0.18478 148 3PX -0.10671 0.00136 -0.16004 -0.08726 -0.27229 149 3PY -0.24725 -0.22985 0.09626 -0.01277 -0.06093 150 3PZ -0.00882 0.07635 -0.03114 -0.01906 -0.02176 111 112 113 114 115 V V V V V Eigenvalues -- 2.41657 2.43726 2.49842 2.50873 2.52732 1 1 C 1S -0.01583 -0.05237 0.03797 -0.01775 0.03168 2 2S 0.11629 -0.21636 0.06983 -0.08014 0.06727 3 2PX 0.04268 0.07012 0.04882 0.13957 0.01110 4 2PY -0.11727 0.02514 0.06017 0.01746 0.01018 5 2PZ 0.03438 -0.05862 -0.02848 0.02521 -0.02636 6 3S 0.36841 1.80265 -1.09213 0.59591 -0.90055 7 3PX -0.83668 0.96675 0.50238 1.35184 0.63672 8 3PY 0.20373 0.02993 0.34028 0.72695 0.39769 9 3PZ -1.16023 -0.46422 0.19481 -0.61685 0.20064 10 4XX -0.09708 0.21867 0.06890 0.10501 -0.09746 11 4YY -0.01475 -0.18345 -0.20759 -0.07253 -0.03622 12 4ZZ 0.05688 -0.06017 0.17879 -0.01346 0.14780 13 4XY 0.05404 -0.00586 -0.16162 -0.09310 -0.06700 14 4XZ 0.06267 -0.08245 0.01608 -0.25725 -0.02363 15 4YZ 0.13658 0.07195 0.05710 -0.01555 -0.04165 16 2 C 1S -0.00023 -0.00923 0.00002 0.00007 0.00000 17 2S -0.00076 0.05483 -0.00071 -0.00004 0.00017 18 2PX 0.00035 0.01535 -0.00013 0.00001 0.00003 19 2PY -0.04557 -0.00006 0.07402 0.09386 0.13049 20 2PZ -0.01347 0.00042 0.10033 -0.03165 0.05235 21 3S 0.00848 -0.10587 0.00055 -0.00167 -0.00140 22 3PX 0.00265 -0.22298 0.00040 -0.00056 0.00021 23 3PY -1.13724 0.00206 1.26536 1.13909 0.83619 24 3PZ 0.59590 0.00008 0.44196 0.88287 0.27212 25 4XX -0.00011 -0.13055 0.00053 -0.00002 0.00022 26 4YY 0.00093 -0.02970 0.00012 -0.00023 -0.00036 27 4ZZ -0.00080 0.08883 -0.00043 0.00048 0.00015 28 4XY -0.20031 0.00012 0.19161 0.12759 0.32130 29 4XZ 0.02484 0.00035 0.20296 -0.08624 0.10473 30 4YZ 0.00052 -0.05834 -0.00046 -0.00013 0.00052 31 3 C 1S 0.01628 -0.05235 -0.03784 0.01767 -0.03169 32 2S -0.11315 -0.21756 -0.06905 0.07959 -0.06802 33 2PX -0.04248 0.06975 -0.04917 -0.13984 -0.01121 34 2PY -0.11744 -0.02472 0.06015 0.01733 0.00997 35 2PZ 0.03380 0.05837 -0.02874 0.02535 -0.02618 36 3S -0.38595 1.80478 1.08699 -0.59247 0.90205 37 3PX 0.83504 0.96412 -0.50496 -1.35029 -0.63815 38 3PY 0.19750 -0.02854 0.34146 0.72889 0.39830 39 3PZ -1.16085 0.46409 0.19305 -0.61837 0.20143 40 4XX 0.09685 0.21830 -0.06950 -0.10418 0.09740 41 4YY 0.01450 -0.18248 0.20825 0.07224 0.03574 42 4ZZ -0.05655 -0.06038 -0.17894 0.01311 -0.14711 43 4XY 0.05567 0.00603 -0.16157 -0.09336 -0.06680 44 4XZ 0.06250 0.08242 0.01568 -0.25749 -0.02285 45 4YZ -0.13774 0.07196 -0.05697 0.01544 0.04176 46 4 C 1S 0.01590 0.05231 -0.03799 -0.01763 -0.03171 47 2S -0.11682 0.21724 -0.06904 -0.07969 -0.06803 48 2PX 0.04231 0.07000 0.04898 -0.13982 0.01130 49 2PY -0.11760 0.02465 0.06009 -0.01731 0.01010 50 2PZ -0.03394 0.05821 0.02853 0.02526 0.02613 51 3S -0.36862 -1.80349 1.09075 0.59178 0.90255 52 3PX -0.83648 0.96363 0.50269 -1.35131 0.63893 53 3PY 0.20369 0.02930 0.33960 -0.72897 0.39791 54 3PZ 1.15877 0.46555 -0.19505 -0.61683 -0.20205 55 4XX 0.09728 -0.21827 -0.06853 0.10417 0.09759 56 4YY 0.01468 0.18290 0.20742 -0.07229 0.03552 57 4ZZ -0.05674 0.05996 -0.17926 -0.01296 -0.14708 58 4XY -0.05463 0.00636 0.16189 -0.09324 0.06690 59 4XZ 0.06301 -0.08225 0.01610 0.25756 -0.02321 60 4YZ 0.13680 0.07225 0.05653 0.01549 -0.04209 61 5 C 1S 0.00012 0.00923 -0.00003 -0.00013 0.00006 62 2S 0.00127 -0.05483 -0.00062 0.00018 0.00013 63 2PX 0.00032 0.01535 0.00003 -0.00008 -0.00006 64 2PY -0.04557 0.00006 0.07403 -0.09385 0.13049 65 2PZ 0.01347 0.00016 -0.10033 -0.03166 -0.05235 66 3S -0.00717 0.10586 0.00167 0.00324 -0.00281 67 3PX 0.00068 -0.22298 -0.00025 -0.00131 0.00041 68 3PY -1.13726 -0.00140 1.26545 -1.13892 0.83627 69 3PZ -0.59594 -0.00117 -0.44203 0.88283 -0.27216 70 4XX -0.00027 0.13055 0.00065 0.00044 0.00003 71 4YY 0.00021 0.02970 0.00006 0.00003 -0.00030 72 4ZZ 0.00010 -0.08883 -0.00071 -0.00080 0.00033 73 4XY 0.20032 -0.00012 -0.19162 0.12755 -0.32131 74 4XZ 0.02484 -0.00081 0.20295 0.08626 0.10472 75 4YZ -0.00041 -0.05834 0.00038 -0.00071 -0.00024 76 6 C 1S -0.01621 0.05240 0.03783 0.01779 0.03166 77 2S 0.11262 0.21667 0.06983 0.08006 0.06725 78 2PX -0.04285 0.06988 -0.04904 0.13957 -0.01103 79 2PY -0.11711 -0.02521 0.06024 -0.01747 0.01005 80 2PZ -0.03424 -0.05879 0.02868 0.02530 0.02640 81 3S 0.38574 -1.80393 -1.08830 -0.59690 -0.89993 82 3PX 0.83525 0.96724 -0.50485 1.35063 -0.63614 83 3PY 0.19754 -0.02918 0.34225 -0.72676 0.39816 84 3PZ 1.16233 -0.46276 -0.19272 -0.61846 -0.19995 85 4XX -0.09665 -0.21870 0.06989 -0.10502 -0.09726 86 4YY -0.01457 0.18303 -0.20843 0.07244 -0.03645 87 4ZZ 0.05669 0.06058 0.17847 0.01366 0.14781 88 4XY -0.05508 -0.00552 0.16132 -0.09318 0.06692 89 4XZ 0.06216 0.08263 0.01562 0.25719 -0.02333 90 4YZ -0.13752 0.07166 -0.05753 -0.01551 0.04133 91 7 H 1S 0.14147 -0.06081 -0.13222 0.07338 -0.10277 92 2S 0.32967 -0.00762 0.04521 0.02540 0.00539 93 3PX -0.04156 -0.11638 -0.12916 0.20732 0.35423 94 3PY 0.10690 -0.01069 0.06157 -0.14705 -0.24510 95 3PZ 0.37165 -0.03817 0.02979 0.03169 0.10326 96 8 H 1S -0.11297 -0.02404 0.04709 -0.14328 -0.01583 97 2S -0.23733 0.02267 -0.10668 -0.00925 0.00670 98 3PX -0.14620 -0.06387 -0.11547 0.03711 -0.01399 99 3PY 0.13928 0.16875 -0.38030 -0.30234 0.07728 100 3PZ -0.05003 -0.00705 -0.10726 -0.11934 0.02236 101 9 H 1S 0.11269 -0.02451 -0.04719 0.14333 0.01609 102 2S 0.23667 0.02266 0.10653 0.00941 -0.00649 103 3PX 0.14588 -0.06366 0.11607 -0.03747 0.01390 104 3PY 0.13900 -0.16981 -0.38076 -0.30207 0.07799 105 3PZ -0.05059 0.00736 -0.10765 -0.11876 0.02263 106 10 H 1S 0.16471 0.07648 -0.05047 -0.05760 -0.03306 107 2S 0.50694 0.05946 0.08781 -0.01515 0.02180 108 3PX -0.08840 -0.38936 0.08783 -0.20516 0.18690 109 3PY -0.21650 0.18819 -0.11442 0.14758 -0.13109 110 3PZ 0.00676 0.12202 0.07551 0.11600 0.04517 111 11 H 1S 0.16593 -0.07634 -0.05057 0.05740 -0.03310 112 2S 0.50768 -0.05843 0.08784 0.01506 0.02176 113 3PX 0.08811 -0.38946 -0.08735 -0.20547 -0.18707 114 3PY -0.21584 -0.18886 -0.11370 -0.14770 -0.13090 115 3PZ -0.00702 0.12179 -0.07590 0.11571 -0.04526 116 12 H 1S -0.16601 0.07615 0.05076 0.05771 0.03307 117 2S -0.50716 0.05832 -0.08757 0.01523 -0.02111 118 3PX 0.08841 -0.38824 -0.08792 0.20610 -0.18808 119 3PY -0.21503 -0.18845 -0.11347 0.14848 -0.13071 120 3PZ 0.00737 -0.12183 0.07591 0.11569 0.04472 121 13 H 1S 0.14129 0.06081 -0.13243 -0.07315 -0.10277 122 2S 0.32894 0.00813 0.04475 -0.02542 0.00512 123 3PX 0.04174 -0.11593 0.12974 0.20739 -0.35453 124 3PY 0.10621 0.01092 0.06138 0.14696 -0.24523 125 3PZ -0.37178 -0.03868 -0.02972 0.03160 -0.10290 126 14 H 1S -0.11241 0.02375 0.04695 0.14324 -0.01579 127 2S -0.23696 -0.02279 -0.10639 0.00941 0.00679 128 3PX 0.14650 -0.06391 0.11536 0.03737 0.01402 129 3PY 0.13931 -0.16961 -0.38028 0.30219 0.07681 130 3PZ 0.04992 -0.00670 0.10715 -0.11949 -0.02202 131 15 H 1S 0.11326 0.02480 -0.04731 -0.14338 0.01614 132 2S 0.23707 -0.02255 0.10682 -0.00925 -0.00641 133 3PX -0.14559 -0.06361 -0.11619 -0.03723 -0.01386 134 3PY 0.13899 0.16894 -0.38083 0.30217 0.07840 135 3PZ 0.05071 0.00772 0.10779 -0.11860 -0.02296 136 16 H 1S -0.14193 0.06032 0.13233 0.07348 0.10257 137 2S -0.33025 0.00751 -0.04537 0.02525 -0.00614 138 3PX -0.04213 -0.11701 -0.12900 -0.20707 0.35333 139 3PY 0.10768 -0.01111 0.06185 0.14643 -0.24411 140 3PZ -0.37153 0.03791 -0.02942 0.03170 -0.10345 141 17 H 1S -0.14175 -0.06033 0.13255 -0.07321 0.10258 142 2S -0.32952 -0.00803 -0.04491 -0.02528 -0.00588 143 3PX 0.04230 -0.11656 0.12960 -0.20717 -0.35360 144 3PY 0.10699 0.01133 0.06168 -0.14637 -0.24422 145 3PZ 0.37166 0.03842 0.02935 0.03162 0.10310 146 18 H 1S -0.16478 -0.07630 0.05067 -0.05789 0.03303 147 2S -0.50642 -0.05935 -0.08753 -0.01533 -0.02116 148 3PX -0.08867 -0.38814 0.08836 0.20584 0.18789 149 3PY -0.21569 0.18779 -0.11417 -0.14840 -0.13088 150 3PZ -0.00712 -0.12207 -0.07554 0.11596 -0.04465 116 117 118 119 120 V V V V V Eigenvalues -- 2.57270 2.58979 2.60595 2.63480 2.64445 1 1 C 1S -0.00904 0.00669 0.02037 -0.02967 0.01590 2 2S 0.06084 -0.35394 0.00008 -0.03544 -0.07306 3 2PX -0.02835 0.04406 -0.04460 0.04226 0.02345 4 2PY -0.04560 0.06631 -0.03716 0.02626 -0.00782 5 2PZ 0.09775 -0.01100 -0.01136 0.02741 -0.04506 6 3S 0.01561 0.73189 -0.20445 0.94994 -0.29361 7 3PX 0.24109 0.62282 0.23893 0.13408 0.33911 8 3PY -0.02682 -0.36152 0.63397 0.31600 0.00473 9 3PZ 0.11022 -0.09637 -0.36123 -0.19378 -0.05489 10 4XX 0.07677 -0.13445 -0.02191 0.01272 -0.16146 11 4YY 0.13386 0.12791 -0.05289 -0.00900 0.13071 12 4ZZ -0.20051 0.09397 0.02585 -0.07034 0.11587 13 4XY 0.12698 -0.28096 -0.06994 0.15750 -0.02056 14 4XZ 0.07190 -0.06331 0.33807 -0.14650 0.08047 15 4YZ 0.06428 0.02200 0.06110 -0.11080 -0.05839 16 2 C 1S 0.01809 -0.03784 -0.00037 0.00030 -0.02160 17 2S -0.08056 0.03557 0.00074 -0.00090 0.12150 18 2PX -0.02547 -0.10867 -0.00131 0.00030 -0.01680 19 2PY 0.00002 -0.00043 0.04934 0.04274 0.00072 20 2PZ 0.00002 -0.00006 -0.01229 -0.07976 -0.00070 21 3S 0.06493 0.29901 0.00275 -0.00629 0.47406 22 3PX -0.19946 -0.25811 -0.00408 0.00150 -0.22068 23 3PY -0.00017 -0.00008 0.05354 -0.51989 -0.00222 24 3PZ -0.00056 -0.00936 0.89200 0.07167 0.00109 25 4XX -0.03112 -0.14014 -0.00200 0.00226 -0.29937 26 4YY 0.10111 0.41054 0.00451 -0.00155 0.10394 27 4ZZ -0.07137 -0.26869 -0.00268 -0.00004 0.11853 28 4XY 0.00016 -0.00080 0.13634 0.21797 0.00213 29 4XZ -0.00015 -0.00232 0.19760 -0.02612 -0.00021 30 4YZ -0.39279 0.15853 0.00145 -0.00217 0.24423 31 3 C 1S -0.00899 0.00730 -0.02023 0.02937 0.01619 32 2S 0.06111 -0.35182 -0.00835 0.03720 -0.07325 33 2PX -0.02835 0.04321 0.04519 -0.04298 0.02239 34 2PY 0.04564 -0.06491 -0.03837 0.02637 0.00797 35 2PZ -0.09770 0.01132 -0.01128 0.02676 0.04538 36 3S 0.01464 0.71999 0.22111 -0.94646 -0.30304 37 3PX 0.24019 0.62242 -0.22350 -0.14164 0.33677 38 3PY 0.02625 0.34900 0.64219 0.31723 0.00135 39 3PZ -0.10989 0.10457 -0.36005 -0.19559 0.05236 40 4XX 0.07649 -0.13553 0.01786 -0.00979 -0.16076 41 4YY 0.13386 0.12646 0.05685 0.00683 0.13117 42 4ZZ -0.20050 0.09495 -0.02357 0.06793 0.11572 43 4XY -0.12677 0.28279 -0.06474 0.15601 0.02264 44 4XZ -0.07235 0.05457 0.33873 -0.14619 -0.08415 45 4YZ 0.06396 0.02442 -0.06069 0.11173 -0.05604 46 4 C 1S -0.00911 -0.00724 0.02017 -0.02962 0.01575 47 2S 0.06104 0.35321 0.00810 -0.03611 -0.07381 48 2PX 0.02829 0.04275 0.04546 -0.04255 -0.02321 49 2PY 0.04567 0.06546 0.03858 -0.02649 0.00758 50 2PZ 0.09773 0.01131 -0.01119 0.02744 -0.04487 51 3S 0.01668 -0.72229 -0.21993 0.95107 -0.28888 52 3PX -0.23985 0.62353 -0.22539 -0.13681 -0.33778 53 3PY 0.02775 -0.35144 -0.64120 -0.31711 -0.00276 54 3PZ 0.11003 0.10253 -0.35887 -0.19490 -0.05478 55 4XX 0.07696 0.13535 -0.01824 0.01229 -0.16064 56 4YY 0.13371 -0.12702 -0.05614 -0.00885 0.13130 57 4ZZ -0.20061 -0.09473 0.02332 -0.06983 0.11459 58 4XY 0.12737 0.28243 -0.06467 0.15639 -0.02035 59 4XZ -0.07147 -0.05491 -0.33893 0.14737 -0.08131 60 4YZ -0.06442 0.02420 -0.06048 0.11051 0.05787 61 5 C 1S 0.01809 0.03784 0.00049 0.00002 -0.02160 62 2S -0.08056 -0.03557 0.00034 -0.00043 0.12150 63 2PX 0.02547 -0.10867 -0.00144 -0.00011 0.01680 64 2PY 0.00042 0.00028 -0.04934 -0.04275 -0.00013 65 2PZ -0.00011 0.00007 -0.01229 -0.07976 -0.00064 66 3S 0.06490 -0.29896 -0.00579 -0.00163 0.47412 67 3PX 0.19944 -0.25816 -0.00097 -0.00076 0.22068 68 3PY 0.00028 0.00010 -0.05354 0.51985 0.00657 69 3PZ -0.00071 -0.00781 0.89202 0.07168 -0.00037 70 4XX -0.03111 0.14016 0.00099 0.00271 -0.29937 71 4YY 0.10109 -0.41055 -0.00446 -0.00032 0.10395 72 4ZZ -0.07135 0.26869 0.00332 -0.00213 0.11851 73 4XY -0.00049 -0.00082 0.13634 0.21798 0.00135 74 4XZ 0.00084 0.00280 -0.19759 0.02611 0.00073 75 4YZ 0.39279 0.15848 0.00268 0.00110 -0.24424 76 6 C 1S -0.00893 -0.00675 -0.02043 0.02941 0.01634 77 2S 0.06094 0.35254 -0.00036 0.03652 -0.07250 78 2PX 0.02843 0.04451 -0.04432 0.04269 -0.02264 79 2PY -0.04557 -0.06575 0.03697 -0.02614 -0.00820 80 2PZ -0.09772 -0.01099 -0.01145 0.02672 0.04557 81 3S 0.01352 -0.72963 0.20570 -0.94525 -0.30773 82 3PX -0.24137 0.62176 0.23702 0.13895 -0.33818 83 3PY -0.02528 0.35911 -0.63502 -0.31616 0.00064 84 3PZ -0.11008 -0.09839 -0.36245 -0.19446 0.05250 85 4XX 0.07632 0.13463 0.02154 -0.01020 -0.16156 86 4YY 0.13398 -0.12738 0.05362 0.00700 0.13056 87 4ZZ -0.20040 -0.09416 -0.02611 0.06843 0.11701 88 4XY -0.12642 -0.28130 -0.07002 0.15711 0.02288 89 4XZ 0.07278 0.06295 -0.33788 0.14533 0.08328 90 4YZ -0.06381 0.02221 0.06131 -0.11202 0.05656 91 7 H 1S 0.02882 -0.06228 0.08154 0.10619 0.03628 92 2S 0.05674 0.31026 0.13047 0.15272 0.10377 93 3PX -0.16818 -0.05785 0.02045 0.26968 -0.27533 94 3PY 0.11214 0.15481 -0.03924 -0.11409 0.18230 95 3PZ 0.09074 0.04986 0.15418 -0.02647 -0.20055 96 8 H 1S -0.05317 0.01741 -0.07503 -0.06235 -0.02505 97 2S 0.00810 -0.18140 -0.30522 0.00289 -0.13250 98 3PX 0.08224 0.02815 -0.15796 0.05462 -0.07362 99 3PY 0.27735 0.00197 0.14213 0.37982 -0.12714 100 3PZ 0.07246 0.25208 -0.06097 0.08812 0.02619 101 9 H 1S -0.05314 0.01615 0.07517 0.06292 -0.02408 102 2S 0.00755 -0.18835 0.30088 -0.00017 -0.13261 103 3PX 0.08194 0.02422 0.15889 -0.05387 -0.07466 104 3PY -0.27662 -0.00390 0.14204 0.37812 0.13195 105 3PZ -0.07205 -0.25030 -0.06670 0.08993 -0.02528 106 10 H 1S 0.01040 0.10208 -0.05192 -0.00032 -0.02579 107 2S -0.11891 0.03191 -0.18931 0.08422 0.08643 108 3PX 0.19176 -0.14528 -0.31128 0.06608 0.25755 109 3PY -0.08517 -0.10173 0.20833 0.12131 0.03969 110 3PZ -0.16876 -0.04191 -0.05981 0.07632 0.01444 111 11 H 1S 0.01032 -0.10269 0.05175 0.00073 -0.02575 112 2S -0.11933 -0.03320 0.18867 -0.08521 0.08481 113 3PX -0.19085 -0.14517 -0.31214 0.06993 -0.25581 114 3PY -0.08492 0.10253 -0.20809 -0.12226 0.03844 115 3PZ 0.16900 -0.04171 -0.05956 0.07629 -0.01321 116 12 H 1S 0.01026 0.10176 0.05403 0.00063 -0.02594 117 2S -0.11937 0.02903 0.18920 -0.08469 0.08394 118 3PX 0.18947 -0.15172 0.30928 -0.06954 0.25608 119 3PY 0.08444 0.09883 0.20965 0.12290 -0.03854 120 3PZ 0.16909 0.04301 -0.05839 0.07583 -0.01239 121 13 H 1S 0.02904 0.06213 -0.08136 -0.10670 0.03467 122 2S 0.05659 -0.31133 -0.12976 -0.15422 0.10152 123 3PX 0.16832 -0.05794 0.02144 0.26550 0.27927 124 3PY 0.11175 -0.15445 0.04004 0.11112 0.18414 125 3PZ -0.09131 0.05073 0.15425 -0.02966 0.19964 126 14 H 1S -0.05320 -0.01712 0.07507 0.06282 -0.02401 127 2S 0.00787 0.18138 0.30534 -0.00106 -0.13256 128 3PX -0.08189 0.02870 -0.15825 0.05311 0.07434 129 3PY 0.27808 -0.00187 -0.14118 -0.37780 -0.13307 130 3PZ -0.07222 0.25193 -0.06076 0.08819 -0.02501 131 15 H 1S -0.05312 -0.01643 -0.07513 -0.06245 -0.02513 132 2S 0.00780 0.18837 -0.30077 0.00201 -0.13257 133 3PX -0.08228 0.02369 0.15859 -0.05538 0.07394 134 3PY -0.27589 0.00406 -0.14298 -0.38013 0.12602 135 3PZ 0.07226 -0.25044 -0.06692 0.08985 0.02649 136 16 H 1S 0.02881 0.06121 0.08287 0.10589 0.03668 137 2S 0.05683 -0.31236 0.12401 0.15322 0.10328 138 3PX 0.16916 -0.05874 -0.02225 -0.26919 0.27584 139 3PY -0.11307 0.15486 0.04275 0.11361 -0.18251 140 3PZ 0.09045 -0.05309 0.15299 -0.02611 -0.20140 141 17 H 1S 0.02902 -0.06107 -0.08270 -0.10641 0.03508 142 2S 0.05673 0.31341 -0.12327 -0.15471 0.10101 143 3PX -0.16930 -0.05880 -0.02324 -0.26501 -0.27978 144 3PY -0.11270 -0.15448 -0.04353 -0.11064 -0.18435 145 3PZ -0.09102 -0.05395 0.15303 -0.02930 0.20050 146 18 H 1S 0.01033 -0.10116 -0.05419 -0.00022 -0.02597 147 2S -0.11895 -0.02772 -0.18981 0.08371 0.08555 148 3PX -0.19040 -0.15179 0.30843 -0.06569 -0.25781 149 3PY 0.08467 -0.09803 -0.20987 -0.12194 -0.03979 150 3PZ -0.16884 0.04324 -0.05864 0.07588 0.01362 121 122 123 124 125 V V V V V Eigenvalues -- 2.73778 2.74793 2.77280 2.79606 2.80645 1 1 C 1S 0.02387 0.00603 0.01785 0.00918 -0.00397 2 2S 0.22565 0.02416 -0.00962 -0.34448 -0.01961 3 2PX -0.08610 -0.00786 0.09832 -0.06468 -0.07142 4 2PY -0.07975 -0.03781 -0.02140 -0.00111 0.03601 5 2PZ 0.07316 -0.03815 0.01336 -0.01962 -0.09797 6 3S -0.89139 -0.30074 0.15180 0.59922 0.12278 7 3PX -0.23355 -0.03423 -0.40562 0.06143 0.20967 8 3PY 0.60347 -0.00562 0.20841 -0.61220 0.01144 9 3PZ 0.10168 -0.27856 -0.13322 -0.09687 0.19645 10 4XX -0.31607 -0.28870 0.01477 -0.14700 -0.11847 11 4YY 0.27976 0.11987 -0.22920 0.21547 0.05149 12 4ZZ -0.06399 0.16457 0.11662 0.06083 -0.00034 13 4XY 0.27998 0.00263 -0.15711 0.06205 0.00066 14 4XZ 0.18996 -0.23410 -0.19213 0.29015 -0.11865 15 4YZ 0.03075 -0.18807 -0.09132 -0.04124 0.20892 16 2 C 1S 0.00552 0.00000 0.00001 0.03238 -0.01428 17 2S -0.07472 -0.00068 -0.00036 -0.02120 0.10417 18 2PX 0.03225 -0.00006 0.00006 -0.09157 0.02131 19 2PY 0.00003 0.07596 0.16022 0.00005 0.00036 20 2PZ -0.00029 -0.10088 0.03735 0.00004 0.00015 21 3S 0.79559 0.00024 0.00140 -1.05344 0.31190 22 3PX 0.02692 0.00117 0.00102 -0.17038 -0.45222 23 3PY 0.00111 0.17018 -0.34323 0.00008 -0.00028 24 3PZ -0.00014 0.23363 -0.08730 -0.00094 -0.00092 25 4XX 0.06569 0.00080 0.00034 -0.33548 0.16813 26 4YY -0.11938 -0.00009 -0.00013 0.04085 -0.04828 27 4ZZ -0.06541 -0.00021 0.00005 0.38852 -0.26152 28 4XY -0.00058 -0.12433 0.52173 -0.00011 0.00145 29 4XZ -0.00064 -0.11367 0.13696 -0.00015 0.00024 30 4YZ 0.01788 -0.00049 -0.00028 -0.00233 0.18328 31 3 C 1S 0.02399 -0.00624 -0.01780 0.00911 -0.00398 32 2S 0.22557 -0.02365 0.01081 -0.34500 -0.02133 33 2PX -0.08617 0.00847 -0.09825 -0.06445 -0.07233 34 2PY 0.07975 -0.03825 -0.02125 0.00128 -0.03585 35 2PZ -0.07331 -0.03805 0.01279 0.01932 0.09771 36 3S -0.89317 0.30348 -0.15535 0.60243 0.12207 37 3PX -0.23594 0.03500 0.40477 0.06365 0.21196 38 3PY -0.60428 -0.00564 0.20591 0.61009 -0.01003 39 3PZ -0.10345 -0.27898 -0.13265 0.09731 -0.19806 40 4XX -0.31482 0.29142 -0.01400 -0.14554 -0.11846 41 4YY 0.27915 -0.12176 0.22895 0.21536 0.05292 42 4ZZ -0.06469 -0.16559 -0.11715 0.05976 -0.00038 43 4XY -0.27950 0.00291 -0.15730 -0.06196 -0.00124 44 4XZ -0.19171 -0.23220 -0.19229 -0.29064 0.11752 45 4YZ 0.03153 0.18863 0.09022 -0.04033 0.21024 46 4 C 1S -0.02399 -0.00613 -0.01785 -0.00912 -0.00393 47 2S -0.22595 -0.02347 0.00952 0.34521 -0.02067 48 2PX -0.08632 -0.00788 0.09825 -0.06436 0.07208 49 2PY -0.07997 -0.03774 -0.02136 -0.00137 -0.03664 50 2PZ -0.07298 0.03835 -0.01297 0.01933 -0.09780 51 3S 0.89439 0.30135 -0.15136 -0.60292 0.11970 52 3PX -0.23601 -0.03384 -0.40489 0.06266 -0.21401 53 3PY 0.60429 -0.00650 0.20904 -0.61006 -0.00933 54 3PZ -0.10248 0.27928 0.13233 0.09834 0.19693 55 4XX 0.31592 0.28974 -0.01378 0.14640 -0.11791 56 4YY -0.27965 -0.12047 0.22879 -0.21563 0.05153 57 4ZZ 0.06407 -0.16543 -0.11679 -0.06020 0.00031 58 4XY -0.27985 -0.00217 0.15713 -0.06184 0.00090 59 4XZ 0.19126 -0.23395 -0.19263 0.28963 0.11714 60 4YZ 0.03117 -0.18907 -0.09044 -0.04063 -0.20795 61 5 C 1S -0.00552 0.00012 0.00011 -0.03238 -0.01428 62 2S 0.07471 -0.00077 0.00010 0.02120 0.10417 63 2PX 0.03225 0.00019 0.00035 -0.09157 -0.02130 64 2PY 0.00012 0.07596 0.16022 0.00034 -0.00002 65 2PZ 0.00031 0.10088 -0.03735 0.00027 -0.00062 66 3S -0.79560 0.00020 -0.00412 1.05344 0.31178 67 3PX 0.02691 -0.00072 -0.00013 -0.17035 0.45225 68 3PY -0.00094 0.17017 -0.34323 -0.00058 -0.00382 69 3PZ -0.00175 -0.23361 0.08730 -0.00037 0.00168 70 4XX -0.06568 0.00022 -0.00072 0.33549 0.16810 71 4YY 0.11937 -0.00103 0.00063 -0.04086 -0.04829 72 4ZZ 0.06541 0.00081 0.00055 -0.38853 -0.26149 73 4XY 0.00100 0.12434 -0.52172 -0.00094 -0.00006 74 4XZ 0.00046 -0.11367 0.13697 -0.00129 -0.00117 75 4YZ 0.01788 0.00046 0.00078 -0.00234 -0.18329 76 6 C 1S -0.02387 0.00614 0.01780 -0.00917 -0.00403 77 2S -0.22527 0.02434 -0.01091 0.34427 -0.02036 78 2PX -0.08596 0.00845 -0.09831 -0.06476 0.07168 79 2PY 0.07953 -0.03832 -0.02130 0.00102 0.03522 80 2PZ 0.07348 0.03785 -0.01318 -0.01961 0.09789 81 3S 0.89018 -0.30287 0.15575 -0.59869 0.12534 82 3PX -0.23345 0.03541 0.40552 0.06241 -0.20765 83 3PY -0.60346 -0.00478 0.20527 0.61223 0.01200 84 3PZ 0.10265 0.27825 0.13352 -0.09587 -0.19754 85 4XX 0.31498 -0.29040 0.01498 0.14612 -0.11904 86 4YY -0.27927 0.12117 -0.22935 -0.21521 0.05292 87 4ZZ 0.06460 0.16472 0.11699 -0.06039 -0.00103 88 4XY 0.27962 -0.00339 0.15728 0.06216 -0.00099 89 4XZ -0.19041 -0.23235 -0.19177 -0.29118 -0.11899 90 4YZ 0.03110 0.18762 0.09111 -0.04099 -0.21121 91 7 H 1S 0.00236 -0.00190 0.04377 0.00797 0.03529 92 2S -0.15922 -0.02132 0.13759 0.19458 -0.03444 93 3PX -0.22614 0.10151 -0.21096 -0.03900 -0.14468 94 3PY 0.20589 -0.06316 -0.03130 0.05928 0.05894 95 3PZ 0.02934 0.17559 -0.01496 -0.20457 0.20320 96 8 H 1S -0.03297 -0.04344 0.00285 0.04007 -0.01187 97 2S -0.04750 0.01921 -0.00093 0.04721 -0.17865 98 3PX 0.19818 0.06619 0.01474 -0.25685 0.29830 99 3PY -0.01458 -0.20223 0.24860 -0.02123 -0.15356 100 3PZ 0.03709 -0.11277 0.08036 -0.19746 0.19615 101 9 H 1S -0.03279 0.04326 -0.00304 0.03981 -0.01204 102 2S -0.04870 -0.01829 0.00145 0.04675 -0.17950 103 3PX 0.19728 -0.06633 -0.01487 -0.25705 0.29780 104 3PY 0.01312 -0.20268 0.24806 0.02058 0.15454 105 3PZ -0.03757 -0.11274 0.08048 0.19735 -0.19563 106 10 H 1S -0.08880 0.05329 0.04510 0.08950 -0.02391 107 2S -0.03637 0.17635 0.08318 -0.05540 -0.03301 108 3PX -0.05700 -0.22806 -0.25340 -0.14103 -0.04559 109 3PY 0.23420 0.20732 -0.01379 -0.18633 -0.22535 110 3PZ 0.00365 0.11272 0.11105 -0.03839 0.15332 111 11 H 1S 0.08907 0.05317 0.04552 -0.08944 -0.02374 112 2S 0.03722 0.17614 0.08332 0.05575 -0.03223 113 3PX -0.05639 0.22873 0.25340 -0.13980 0.04472 114 3PY -0.23322 0.20816 -0.01444 0.18649 -0.22311 115 3PZ 0.00302 -0.11245 -0.11093 -0.03864 -0.15350 116 12 H 1S -0.08939 -0.05298 -0.04561 0.08945 -0.02409 117 2S -0.03792 -0.17706 -0.08335 -0.05521 -0.03257 118 3PX -0.05640 0.22844 0.25341 -0.13946 -0.04264 119 3PY -0.23339 0.20939 -0.01536 0.18549 0.22127 120 3PZ -0.00218 0.11287 0.11177 0.03800 -0.15314 121 13 H 1S -0.00230 -0.00193 0.04384 -0.00793 0.03548 122 2S 0.15924 -0.02154 0.13809 -0.19450 -0.03392 123 3PX -0.22692 -0.10073 0.21066 -0.03915 0.14474 124 3PY -0.20588 -0.06224 -0.03157 -0.05994 0.05760 125 3PZ 0.02872 -0.17545 0.01534 -0.20453 -0.20105 126 14 H 1S 0.03276 -0.04344 0.00305 -0.04012 -0.01176 127 2S 0.04724 0.01923 -0.00066 -0.04689 -0.17899 128 3PX 0.19812 -0.06655 -0.01403 -0.25742 -0.29827 129 3PY 0.01337 -0.20230 0.24845 0.02164 -0.15334 130 3PZ 0.03754 0.11336 -0.07995 -0.19703 -0.19602 131 15 H 1S 0.03300 0.04326 -0.00284 -0.03975 -0.01214 132 2S 0.04897 -0.01828 0.00172 -0.04709 -0.17916 133 3PX 0.19734 0.06598 0.01558 -0.25651 -0.29780 134 3PY -0.01434 -0.20262 0.24820 -0.02015 0.15477 135 3PZ -0.03713 0.11215 -0.08089 0.19780 0.19572 136 16 H 1S -0.00240 0.00183 -0.04391 -0.00835 0.03487 137 2S 0.15855 0.02058 -0.13745 -0.19511 -0.03627 138 3PX -0.22639 0.10145 -0.21166 -0.03885 0.14403 139 3PY 0.20605 -0.06278 -0.03074 0.05816 -0.05971 140 3PZ -0.02943 -0.17449 0.01399 0.20540 0.20464 141 17 H 1S 0.00233 0.00186 -0.04398 0.00830 0.03506 142 2S -0.15859 0.02079 -0.13797 0.19502 -0.03580 143 3PX -0.22715 -0.10067 0.21135 -0.03902 -0.14410 144 3PY -0.20602 -0.06185 -0.03101 -0.05882 -0.05835 145 3PZ -0.02883 0.17435 -0.01437 0.20532 -0.20253 146 18 H 1S 0.08911 -0.05310 -0.04519 -0.08952 -0.02423 147 2S 0.03708 -0.17728 -0.08321 0.05485 -0.03337 148 3PX -0.05700 -0.22776 -0.25341 -0.14067 0.04355 149 3PY 0.23438 0.20854 -0.01473 -0.18528 0.22354 150 3PZ -0.00280 -0.11315 -0.11189 0.03778 0.15295 126 127 128 129 130 V V V V V Eigenvalues -- 2.83669 2.86623 2.87965 2.90721 2.92834 1 1 C 1S 0.00002 0.00838 -0.00846 -0.01393 0.00478 2 2S 0.00393 -0.15495 0.05868 0.19790 -0.00453 3 2PX -0.05068 -0.04703 0.02769 -0.02876 0.14526 4 2PY -0.11961 0.01183 0.01395 -0.00773 0.04443 5 2PZ 0.00560 -0.11543 -0.00106 -0.12190 -0.05743 6 3S -0.04804 0.27088 0.00871 0.13545 -0.11196 7 3PX -0.39773 0.04045 -0.03889 -0.12847 0.13116 8 3PY 0.14195 -0.18391 0.16451 0.24551 0.16245 9 3PZ 0.19054 -0.19416 0.07457 0.26253 0.03728 10 4XX -0.13092 0.11185 0.14537 -0.19700 0.28556 11 4YY 0.17501 -0.10499 -0.04859 0.09448 -0.33132 12 4ZZ -0.06545 0.02333 -0.11466 -0.05638 0.05477 13 4XY 0.09378 -0.10533 0.04254 0.05764 -0.29715 14 4XZ 0.00997 0.20165 0.20643 -0.19150 -0.27819 15 4YZ 0.35993 0.16304 0.28899 0.27166 0.11126 16 2 C 1S 0.00001 0.00562 0.02410 -0.00001 0.00002 17 2S 0.00069 0.03561 -0.25548 0.00048 0.00011 18 2PX 0.00024 0.04219 0.01803 0.00008 -0.00033 19 2PY -0.05789 0.00069 0.00000 -0.03713 0.11254 20 2PZ 0.05506 -0.00062 0.00052 0.11845 0.18659 21 3S -0.00294 -0.34287 0.07353 -0.00137 -0.00157 22 3PX -0.00436 -0.31298 0.34477 -0.00047 -0.00036 23 3PY -0.39836 0.00349 -0.00039 0.02986 0.20194 24 3PZ 0.02158 0.00069 -0.00043 -0.21333 0.13192 25 4XX 0.00148 0.17419 -0.06892 0.00018 -0.00018 26 4YY -0.00203 -0.27598 -0.21577 -0.00015 0.00064 27 4ZZ -0.00016 0.06747 0.38297 -0.00007 -0.00032 28 4XY -0.33107 0.00324 0.00033 -0.14570 0.46819 29 4XZ -0.05615 0.00077 0.00014 -0.08079 0.10469 30 4YZ 0.00380 0.44273 0.21636 0.00038 -0.00104 31 3 C 1S 0.00009 0.00832 -0.00842 0.01403 -0.00486 32 2S -0.00786 -0.15278 0.05867 -0.19842 0.00334 33 2PX 0.04912 -0.04827 0.02749 0.02882 -0.14533 34 2PY -0.12008 -0.00962 -0.01375 -0.00767 0.04415 35 2PZ 0.00814 0.11584 0.00079 -0.12166 -0.05745 36 3S 0.05617 0.26915 0.00670 -0.13617 0.11769 37 3PX 0.40017 0.03174 -0.03827 0.12773 -0.13020 38 3PY 0.14612 0.18042 -0.16373 0.24677 0.16381 39 3PZ 0.19312 0.18961 -0.07347 0.26416 0.03806 40 4XX 0.13107 0.10845 0.14484 0.19816 -0.28672 41 4YY -0.17538 -0.10138 -0.04793 -0.09526 0.33282 42 4ZZ 0.06610 0.02131 -0.11459 0.05643 -0.05477 43 4XY 0.09537 0.10273 -0.04361 0.05865 -0.29756 44 4XZ 0.00729 -0.20152 -0.20673 -0.19211 -0.27714 45 4YZ -0.35641 0.17028 0.28705 -0.27237 -0.11287 46 4 C 1S -0.00011 -0.00843 -0.00838 0.01397 0.00490 47 2S 0.00728 0.15417 0.05832 -0.19802 -0.00324 48 2PX 0.04968 -0.04821 -0.02782 -0.02898 -0.14556 49 2PY 0.11992 0.01000 -0.01371 -0.00752 -0.04402 50 2PZ 0.00723 0.11546 -0.00096 0.12228 -0.05753 51 3S -0.05454 -0.26762 0.00644 -0.13620 -0.11879 52 3PX 0.39914 0.03325 0.03753 -0.12806 -0.13012 53 3PY -0.14597 -0.18186 -0.16373 0.24634 -0.16444 54 3PZ 0.19416 0.19075 0.07382 -0.26361 0.03870 55 4XX -0.13213 -0.10923 0.14527 0.19742 0.28533 56 4YY 0.17542 0.10183 -0.04888 -0.09411 -0.33217 57 4ZZ -0.06540 -0.02200 -0.11397 0.05593 0.05529 58 4XY 0.09551 0.10352 0.04260 -0.05826 -0.29760 59 4XZ -0.00627 0.20242 -0.20636 -0.19121 0.27884 60 4YZ -0.35814 0.16839 -0.28740 0.27393 -0.11263 61 5 C 1S -0.00010 -0.00562 0.02410 0.00000 -0.00014 62 2S 0.00056 -0.03561 -0.25549 0.00015 -0.00029 63 2PX 0.00038 0.04219 -0.01802 0.00005 0.00031 64 2PY 0.05789 -0.00053 -0.00007 -0.03714 -0.11254 65 2PZ 0.05507 -0.00004 0.00010 -0.11845 0.18659 66 3S 0.00348 0.34287 0.07354 -0.00076 0.00461 67 3PX -0.00066 -0.31297 -0.34479 -0.00089 -0.00157 68 3PY 0.39836 -0.00248 -0.00085 0.02984 -0.20193 69 3PZ 0.02158 -0.00010 0.00048 0.21334 0.13191 70 4XX -0.00104 -0.17419 -0.06894 -0.00085 0.00007 71 4YY 0.00219 0.27598 -0.21575 0.00123 -0.00023 72 4ZZ -0.00156 -0.06748 0.38298 -0.00001 0.00019 73 4XY -0.33108 0.00316 0.00038 0.14574 0.46818 74 4XZ 0.05616 0.00034 0.00054 -0.08079 -0.10469 75 4YZ 0.00299 0.44274 -0.21634 0.00218 -0.00034 76 6 C 1S -0.00004 -0.00827 -0.00850 -0.01399 -0.00473 77 2S -0.00451 0.15356 0.05903 0.19830 0.00462 78 2PX -0.05013 -0.04709 -0.02736 0.02861 0.14503 79 2PY 0.11977 -0.01144 0.01397 -0.00789 -0.04455 80 2PZ 0.00651 -0.11581 0.00088 0.12128 -0.05736 81 3S 0.04966 -0.27242 0.00897 0.13543 0.11084 82 3PX -0.39875 0.03893 0.03963 0.12817 0.13120 83 3PY -0.14210 0.18247 0.16451 0.24593 -0.16184 84 3PZ 0.18953 -0.19302 -0.07424 -0.26308 0.03666 85 4XX 0.12985 -0.11107 0.14492 -0.19777 -0.28693 86 4YY -0.17497 0.10454 -0.04762 0.09567 0.33196 87 4ZZ 0.06615 -0.02264 -0.11528 -0.05689 -0.05425 88 4XY 0.09366 -0.10453 -0.04356 -0.05807 -0.29710 89 4XZ -0.01100 -0.20076 0.20678 -0.19237 0.27652 90 4YZ 0.35822 0.16496 -0.28863 -0.27010 0.11151 91 7 H 1S 0.00677 0.00526 0.00044 0.01501 -0.01455 92 2S 0.09347 -0.00414 -0.10478 0.20915 0.00762 93 3PX -0.01434 0.13605 0.03898 0.12449 -0.21914 94 3PY -0.16009 -0.09722 -0.03614 -0.02228 0.05019 95 3PZ -0.29532 -0.06221 0.12628 -0.31435 -0.15561 96 8 H 1S -0.01288 0.02686 0.00938 0.01208 -0.03769 97 2S -0.12985 -0.06375 0.15533 -0.00482 -0.09110 98 3PX -0.09903 0.17873 -0.08798 -0.06094 -0.10692 99 3PY -0.04243 -0.26405 -0.13997 -0.06704 0.08439 100 3PZ 0.02374 0.00152 -0.26736 0.07384 0.12907 101 9 H 1S 0.01328 0.02679 0.00931 -0.01193 0.03767 102 2S 0.12763 -0.06556 0.15573 0.00463 0.09108 103 3PX 0.10328 0.17706 -0.08735 0.06105 0.10633 104 3PY -0.03756 0.26498 0.14032 -0.06678 0.08314 105 3PZ 0.02252 -0.00213 0.26807 0.07362 0.12852 106 10 H 1S -0.01810 0.00172 0.01010 0.00563 -0.01665 107 2S 0.07571 -0.20259 -0.08647 -0.04775 0.02080 108 3PX 0.09865 -0.17876 0.13460 -0.21317 0.04735 109 3PY 0.30930 0.07650 -0.23610 -0.29109 0.09111 110 3PZ -0.03348 -0.17114 -0.07441 0.15844 -0.04714 111 11 H 1S 0.01815 -0.00176 0.01017 0.00572 0.01685 112 2S -0.07589 0.20295 -0.08651 -0.04657 -0.02090 113 3PX 0.09928 -0.18014 -0.13474 0.21238 0.04858 114 3PY -0.31076 -0.07450 -0.23640 -0.29180 -0.09119 115 3PZ -0.03513 -0.17074 0.07389 -0.15967 -0.04777 116 12 H 1S 0.01864 0.00127 0.01046 -0.00591 0.01728 117 2S -0.07892 -0.20195 -0.08627 0.04708 -0.02076 118 3PX -0.10257 -0.17925 0.13536 0.21210 -0.04847 119 3PY 0.31004 -0.07883 0.23491 -0.29346 0.09236 120 3PZ -0.03311 0.17155 0.07388 0.16060 -0.04814 121 13 H 1S -0.00664 -0.00541 0.00052 0.01499 0.01460 122 2S -0.09376 0.00267 -0.10437 0.20942 -0.00762 123 3PX -0.01329 0.13647 -0.03951 -0.12367 -0.21878 124 3PY 0.16035 0.09719 -0.03599 -0.02143 -0.04947 125 3PZ -0.29685 -0.06416 -0.12663 0.31450 -0.15611 126 14 H 1S 0.01288 -0.02699 0.00941 0.01197 0.03744 127 2S 0.12862 0.06391 0.15525 -0.00428 0.09080 128 3PX -0.10059 0.17866 0.08802 0.06190 -0.10592 129 3PY 0.04138 0.26433 -0.14030 -0.06543 -0.08360 130 3PZ 0.02266 0.00160 0.26768 -0.07383 0.12879 131 15 H 1S -0.01328 -0.02665 0.00928 -0.01205 -0.03792 132 2S -0.12886 0.06540 0.15582 0.00516 -0.09138 133 3PX 0.10173 0.17713 0.08734 -0.06009 0.10734 134 3PY 0.03862 -0.26472 0.13996 -0.06840 -0.08393 135 3PZ 0.02359 -0.00204 -0.26776 -0.07362 0.12880 136 16 H 1S 0.00670 -0.00521 0.00019 -0.01500 -0.01420 137 2S 0.09302 0.00300 -0.10593 -0.20834 0.00796 138 3PX 0.01642 0.13609 -0.03929 0.12388 0.21823 139 3PY 0.15893 -0.09989 0.03658 -0.02256 -0.05067 140 3PZ -0.29339 0.06638 0.12795 0.31310 -0.15437 141 17 H 1S -0.00657 0.00535 0.00026 -0.01498 0.01425 142 2S -0.09331 -0.00152 -0.10553 -0.20860 -0.00794 143 3PX 0.01537 0.13651 0.03983 -0.12305 0.21787 144 3PY -0.15920 0.09986 0.03645 -0.02170 0.04996 145 3PZ -0.29492 0.06834 -0.12830 -0.31326 -0.15485 146 18 H 1S -0.01859 -0.00123 0.01040 -0.00582 -0.01706 147 2S 0.07873 0.20160 -0.08621 0.04826 0.02066 148 3PX -0.10195 -0.17787 -0.13523 -0.21290 -0.04721 149 3PY -0.30857 0.08080 0.23462 -0.29275 -0.09226 150 3PZ -0.03147 0.17195 -0.07439 -0.15936 -0.04749 131 132 133 134 135 V V V V V Eigenvalues -- 2.97874 3.00425 3.20268 3.28669 3.28900 1 1 C 1S 0.01076 -0.03927 0.04576 0.01979 0.03707 2 2S 0.07476 -0.37208 -0.32736 -0.29155 -0.35738 3 2PX 0.06520 -0.08564 -0.00022 0.09727 0.13376 4 2PY -0.01869 0.16558 -0.05983 0.01071 -0.22669 5 2PZ -0.03649 -0.04107 -0.19845 -0.11989 -0.20965 6 3S -0.39382 2.04335 -0.28315 0.19684 -0.08212 7 3PX -0.03548 0.35886 -0.01378 0.30324 0.19769 8 3PY 0.29983 -0.69054 -0.05484 -0.11187 -0.26467 9 3PZ 0.13569 -0.43071 -0.16335 -0.16797 -0.21024 10 4XX -0.21810 0.05721 0.17761 0.17725 0.26862 11 4YY 0.13414 0.07446 0.11651 -0.00702 -0.00499 12 4ZZ 0.04747 0.00506 -0.17902 -0.04159 -0.10326 13 4XY 0.02002 0.05536 0.08386 -0.00224 0.33007 14 4XZ -0.25451 0.08318 -0.11835 -0.20602 -0.21611 15 4YZ 0.13054 -0.28740 0.00552 -0.03482 0.02203 16 2 C 1S -0.02251 0.04097 0.05342 0.07019 -0.00267 17 2S -0.22219 0.10359 -0.37230 -0.57153 0.02179 18 2PX -0.12547 -0.03431 0.25455 0.36175 -0.01388 19 2PY -0.00017 -0.00026 0.00004 -0.00366 -0.12781 20 2PZ -0.00036 -0.00027 -0.00012 0.00365 0.11223 21 3S 0.92209 -1.70212 -0.40465 -0.50210 0.01911 22 3PX 0.59977 -0.75826 0.20429 0.32489 -0.01250 23 3PY -0.00029 0.00000 0.00001 0.00008 -0.08095 24 3PZ -0.00057 -0.00055 0.00011 -0.00189 -0.02476 25 4XX -0.30437 0.31043 -0.02393 0.02258 -0.00081 26 4YY 0.19004 -0.00298 0.30005 0.54515 -0.02098 27 4ZZ 0.21526 -0.19902 -0.16510 -0.28184 0.01092 28 4XY -0.00040 -0.00069 -0.00004 -0.00058 -0.04457 29 4XZ -0.00016 -0.00007 0.00017 -0.00727 -0.24028 30 4YZ -0.16637 -0.09666 0.11525 0.22710 -0.00864 31 3 C 1S 0.01079 -0.03920 0.04578 0.01773 -0.03847 32 2S 0.07572 -0.37155 -0.32764 -0.27113 0.37870 33 2PX 0.06571 -0.08517 -0.00031 0.08632 -0.14070 34 2PY 0.01890 -0.16537 0.05979 -0.02549 -0.22499 35 2PZ 0.03654 0.04118 0.19863 0.10775 -0.21854 36 3S -0.39632 2.04124 -0.28308 0.19873 0.06669 37 3PX -0.03611 0.35781 -0.01389 0.28569 -0.22045 38 3PY -0.30128 0.68931 0.05501 0.09670 -0.27259 39 3PZ -0.13610 0.43142 0.16333 0.15800 -0.22275 40 4XX -0.21799 0.05785 0.17768 0.16057 -0.28088 41 4YY 0.13314 0.07360 0.11662 -0.00369 0.00517 42 4ZZ 0.04801 0.00518 -0.17895 -0.03774 0.10574 43 4XY -0.01923 -0.05417 -0.08399 0.02328 0.32911 44 4XZ 0.25504 -0.08204 0.11889 0.19052 -0.23198 45 4YZ 0.13145 -0.28662 0.00548 -0.03479 -0.01878 46 4 C 1S 0.01072 0.03922 0.04572 -0.01688 0.03848 47 2S 0.07528 0.37201 -0.32720 0.26304 -0.37854 48 2PX -0.06527 -0.08536 0.00053 0.08666 -0.14057 49 2PY 0.01891 0.16584 0.05922 0.02828 0.22487 50 2PZ -0.03624 0.04113 -0.19843 0.10345 -0.21883 51 3S -0.39412 -2.04224 -0.28277 -0.20229 -0.06699 52 3PX 0.03528 0.35809 0.01397 0.28721 -0.22036 53 3PY -0.29978 -0.68956 0.05457 -0.09121 0.27222 54 3PZ 0.13599 0.43053 -0.16334 0.15183 -0.22285 55 4XX -0.21880 -0.05817 0.17745 -0.15581 0.28130 56 4YY 0.13400 -0.07416 0.11659 0.00666 -0.00547 57 4ZZ 0.04811 -0.00465 -0.17886 0.03335 -0.10588 58 4XY 0.02069 -0.05399 0.08366 0.02742 0.32916 59 4XZ 0.25410 0.08197 0.11854 -0.18923 0.23167 60 4YZ -0.13068 -0.28630 -0.00574 -0.03637 -0.01886 61 5 C 1S -0.02251 -0.04097 0.05342 -0.07019 0.00265 62 2S -0.22219 -0.10359 -0.37231 0.57154 -0.02151 63 2PX 0.12547 -0.03431 -0.25455 0.36178 -0.01304 64 2PY 0.00018 0.00024 0.00027 0.00567 0.12755 65 2PZ -0.00039 -0.00019 0.00073 0.00359 0.11216 66 3S 0.92211 1.70208 -0.40465 0.50208 -0.01942 67 3PX -0.59979 -0.75824 -0.20429 0.32490 -0.01223 68 3PY 0.00024 0.00108 0.00017 0.00613 0.08020 69 3PZ -0.00029 0.00158 0.00048 -0.00075 -0.02494 70 4XX -0.30438 -0.31042 -0.02392 -0.02256 0.00140 71 4YY 0.19004 0.00298 0.30005 -0.54515 0.02062 72 4ZZ 0.21526 0.19902 -0.16511 0.28182 -0.01129 73 4XY -0.00038 -0.00056 0.00046 -0.00343 -0.04428 74 4XZ 0.00137 0.00090 -0.00004 0.01089 0.23989 75 4YZ 0.16637 -0.09667 -0.11525 0.22712 -0.00823 76 6 C 1S 0.01083 0.03926 0.04581 -0.02063 -0.03686 77 2S 0.07520 0.37161 -0.32781 0.29958 0.35566 78 2PX -0.06565 -0.08545 -0.00001 0.09695 0.13399 79 2PY -0.01868 -0.16512 -0.06040 -0.00793 0.22622 80 2PZ 0.03680 -0.04112 0.19865 -0.12412 -0.20835 81 3S -0.39604 -2.04234 -0.28346 -0.19334 0.08102 82 3PX 0.03630 0.35857 0.01370 0.30175 0.19815 83 3PY 0.30134 0.69026 -0.05529 0.11735 0.26378 84 3PZ -0.13580 -0.43158 0.16335 -0.17407 -0.20867 85 4XX -0.21729 -0.05687 0.17785 -0.18194 -0.26709 86 4YY 0.13328 -0.07390 0.11653 0.00406 0.00543 87 4ZZ 0.04737 -0.00559 -0.17912 0.04593 0.10205 88 4XY -0.01856 0.05554 -0.08418 0.00186 0.32909 89 4XZ -0.25545 -0.08323 -0.11870 0.20731 0.21611 90 4YZ -0.13132 -0.28770 -0.00525 -0.03327 0.02158 91 7 H 1S 0.01660 -0.12938 0.08273 0.04470 -0.25819 92 2S -0.05330 -0.05921 0.10705 0.12016 -0.29384 93 3PX -0.09236 -0.18169 0.09966 0.01892 -0.19067 94 3PY 0.16168 -0.27593 0.16869 0.11119 -0.41414 95 3PZ 0.17018 -0.24756 -0.05843 -0.03452 0.15189 96 8 H 1S -0.06811 0.05303 0.22646 0.30811 -0.11131 97 2S 0.03540 -0.01536 0.20808 0.32917 -0.02307 98 3PX -0.33189 0.21422 0.22034 0.31564 -0.09127 99 3PY 0.07937 0.05806 0.15184 0.18715 -0.02560 100 3PZ -0.08064 0.15233 -0.34391 -0.44641 0.15469 101 9 H 1S -0.06832 0.05279 0.22633 0.31369 0.08752 102 2S 0.03460 -0.01568 0.20809 0.32873 -0.00223 103 3PX -0.33255 0.21399 0.22016 0.32018 0.06688 104 3PY -0.07940 -0.05825 -0.15182 -0.18838 -0.01116 105 3PZ 0.08023 -0.15264 0.34367 0.45509 0.12027 106 10 H 1S 0.05832 0.12518 0.26204 -0.09493 -0.20742 107 2S -0.04502 -0.02210 0.17465 -0.13198 -0.19431 108 3PX -0.23944 -0.08865 0.10336 -0.03882 -0.09069 109 3PY -0.10798 -0.24542 0.03989 -0.04374 -0.08296 110 3PZ 0.09487 0.02074 0.43948 -0.24137 -0.37967 111 11 H 1S 0.05805 -0.12551 0.26177 0.08981 0.20876 112 2S -0.04518 0.02149 0.17447 0.12572 0.19567 113 3PX 0.23917 -0.08852 -0.10320 -0.03602 -0.09133 114 3PY -0.10719 0.24504 0.04036 0.04325 0.08365 115 3PZ -0.09450 0.02099 -0.43897 -0.23214 -0.38190 116 12 H 1S 0.05800 0.12557 0.26164 -0.07348 0.21515 117 2S -0.04547 -0.02116 0.17426 -0.11057 0.20481 118 3PX -0.23904 -0.08814 0.10358 -0.02894 0.09402 119 3PY 0.10697 0.24411 -0.04094 0.03699 -0.08734 120 3PZ -0.09428 -0.02111 -0.43856 0.20203 -0.39868 121 13 H 1S 0.01653 0.12944 0.08236 -0.04200 0.25816 122 2S -0.05288 0.05914 0.10673 -0.11577 0.29372 123 3PX 0.09328 -0.18170 -0.09923 0.01538 -0.19052 124 3PY 0.16157 0.27616 0.16820 -0.10658 0.41423 125 3PZ -0.16944 -0.24725 0.05812 -0.03283 0.15150 126 14 H 1S -0.06843 -0.05287 0.22661 -0.30657 0.11085 127 2S 0.03447 0.01579 0.20820 -0.32818 0.02281 128 3PX 0.33265 0.21419 -0.21978 0.31375 -0.09060 129 3PY 0.07943 -0.05824 0.15217 -0.18751 0.02582 130 3PZ 0.07969 0.15199 0.34442 -0.44572 0.15423 131 15 H 1S -0.06800 -0.05295 0.22618 -0.31525 -0.08759 132 2S 0.03553 0.01524 0.20797 -0.32973 0.00221 133 3PX 0.33180 0.21400 -0.22072 0.32211 0.06722 134 3PY -0.07934 0.05808 -0.15149 0.18800 0.01097 135 3PZ -0.08119 -0.15297 -0.34317 0.45579 0.12046 136 16 H 1S 0.01655 0.12948 0.08308 -0.06431 -0.25372 137 2S -0.05343 0.05898 0.10727 -0.14225 -0.28320 138 3PX 0.09212 -0.18265 -0.09997 0.03355 0.18828 139 3PY -0.16168 -0.27593 -0.16912 0.14259 0.40379 140 3PZ 0.17012 0.24820 -0.05885 0.04630 0.14916 141 17 H 1S 0.01648 -0.12954 0.08271 0.06163 0.25425 142 2S -0.05302 -0.05889 0.10695 0.13790 0.28406 143 3PX -0.09304 -0.18265 0.09955 0.03002 0.18890 144 3PY -0.16156 0.27616 -0.16863 -0.13803 -0.40488 145 3PZ -0.16938 0.24790 0.05853 0.04459 0.14914 146 18 H 1S 0.05827 -0.12525 0.26191 0.07865 -0.21504 147 2S -0.04532 0.02178 0.17443 0.11687 -0.20493 148 3PX 0.23931 -0.08829 -0.10375 -0.03176 0.09403 149 3PY 0.10775 -0.24450 -0.04047 -0.03753 0.08681 150 3PZ 0.09464 -0.02087 0.43907 0.21135 -0.39862 136 137 138 139 140 V V V V V Eigenvalues -- 3.29030 3.35798 3.36349 3.40956 3.47289 1 1 C 1S 0.04817 -0.02713 -0.03268 0.00292 0.02488 2 2S -0.46494 0.34269 0.31482 0.10258 -0.13867 3 2PX -0.02690 -0.14645 -0.02011 -0.12359 0.16902 4 2PY -0.13704 0.24279 0.23564 0.19371 -0.17229 5 2PZ -0.24838 0.14552 0.06368 -0.20107 0.27853 6 3S -0.19142 -0.15083 0.05248 -0.02139 -0.10260 7 3PX -0.08979 -0.24832 -0.01028 -0.28241 0.21562 8 3PY -0.31216 0.39700 0.34397 0.30018 -0.16699 9 3PZ -0.37047 0.27037 0.14804 -0.32905 0.31613 10 4XX 0.27768 -0.29876 -0.22920 0.09477 -0.08200 11 4YY 0.18745 0.11744 0.01812 0.25183 -0.29206 12 4ZZ -0.26697 0.01938 0.04201 -0.35491 0.56626 13 4XY 0.22331 -0.38908 -0.31667 -0.26313 0.23458 14 4XZ -0.07728 0.19980 -0.00073 -0.03548 0.00347 15 4YZ 0.08649 -0.00864 -0.14253 -0.09187 0.08119 16 2 C 1S 0.00063 0.01287 0.01750 -0.00002 0.04293 17 2S -0.00513 -0.15786 -0.33606 -0.00063 -0.26341 18 2PX 0.00322 0.21036 0.34793 0.00095 0.11193 19 2PY -0.13675 0.00025 -0.00061 0.13701 0.00039 20 2PZ 0.04491 -0.00031 0.00112 -0.31656 -0.00074 21 3S -0.00456 0.17079 0.19063 0.00082 -0.20201 22 3PX 0.00282 0.37129 0.56547 0.00155 0.07699 23 3PY -0.37989 0.00017 -0.00014 0.01048 -0.00005 24 3PZ 0.10270 -0.00032 0.00071 -0.22550 -0.00098 25 4XX 0.00024 -0.11815 -0.06511 -0.00021 0.09732 26 4YY 0.00491 0.26295 0.44098 0.00100 0.26446 27 4ZZ -0.00247 -0.06443 -0.29865 -0.00098 -0.08668 28 4XY -0.13562 0.00010 0.00000 -0.03419 0.00017 29 4XZ -0.17986 0.00062 -0.00160 0.46701 0.00128 30 4YZ 0.00213 0.24804 0.25979 0.00067 0.14379 31 3 C 1S -0.04790 -0.02711 -0.03270 -0.00322 0.02494 32 2S 0.46012 0.34196 0.31616 -0.10045 -0.13964 33 2PX 0.02867 -0.14568 -0.02141 0.12363 0.16982 34 2PY -0.13760 -0.24162 -0.23763 0.19210 0.17372 35 2PZ -0.24665 -0.14596 -0.06252 -0.20077 -0.28053 36 3S 0.19652 -0.15035 0.05234 0.02261 -0.10322 37 3PX 0.09565 -0.24699 -0.01284 0.28289 0.21764 38 3PY -0.31029 -0.39582 -0.34667 0.29808 0.16839 39 3PZ -0.36791 -0.27025 -0.14651 -0.32911 -0.31924 40 4XX -0.27463 -0.29806 -0.22869 -0.09598 -0.08345 41 4YY -0.18770 0.11632 0.02003 -0.25164 -0.29342 42 4ZZ 0.26633 0.01962 0.03943 0.35432 0.56998 43 4XY 0.22402 0.38775 0.31961 -0.26096 -0.23682 44 4XZ -0.07476 -0.19981 0.00013 -0.03590 -0.00531 45 4YZ -0.08705 -0.00784 -0.14305 0.09019 0.08159 46 4 C 1S -0.04824 0.02712 -0.03264 -0.00325 0.02499 47 2S 0.46574 -0.34232 0.31561 -0.10002 -0.14053 48 2PX -0.02708 -0.14583 0.02098 -0.12303 -0.16998 49 2PY -0.13705 0.24215 -0.23717 0.19172 0.17425 50 2PZ 0.24899 -0.14603 0.06241 0.20023 0.27927 51 3S 0.19153 0.15042 0.05198 0.02268 -0.10313 52 3PX -0.08998 -0.24695 0.01187 -0.28209 -0.21842 53 3PY -0.31250 0.39647 -0.34606 0.29773 0.16996 54 3PZ 0.37168 -0.27044 0.14628 0.32876 0.31856 55 4XX -0.27794 0.29841 -0.22845 -0.09606 -0.08215 56 4YY -0.18758 -0.11713 0.02036 -0.25114 -0.29360 57 4ZZ 0.26701 -0.01929 0.03902 0.35367 0.56903 58 4XY -0.22401 0.38853 -0.31885 0.26002 0.23699 59 4XZ -0.07817 0.19941 0.00110 -0.03630 -0.00426 60 4YZ 0.08689 -0.00828 0.14305 -0.08933 -0.08112 61 5 C 1S -0.00065 -0.01287 0.01750 0.00004 0.04293 62 2S 0.00495 0.15789 -0.33606 -0.00059 -0.26342 63 2PX 0.00303 0.21039 -0.34792 -0.00067 -0.11194 64 2PY -0.13693 -0.00016 -0.00010 0.13701 -0.00030 65 2PZ -0.04507 -0.00033 -0.00030 0.31656 -0.00238 66 3S 0.00582 -0.17082 0.19062 0.00021 -0.20204 67 3PX 0.00229 0.37134 -0.56544 -0.00111 -0.07700 68 3PY -0.38000 0.00010 0.00004 0.01048 -0.00114 69 3PZ -0.10267 -0.00082 0.00004 0.22550 -0.00274 70 4XX -0.00033 0.11816 -0.06511 0.00103 0.09731 71 4YY -0.00527 -0.26299 0.44096 0.00126 0.26448 72 4ZZ 0.00313 0.06445 -0.29865 -0.00246 -0.08668 73 4XY 0.13568 -0.00023 0.00017 0.03419 -0.00187 74 4XZ -0.18019 0.00015 -0.00186 0.46701 -0.00407 75 4YZ 0.00187 0.24806 -0.25977 -0.00177 -0.14379 76 6 C 1S 0.04794 0.02712 -0.03273 0.00289 0.02482 77 2S -0.46032 -0.34239 0.31530 0.10301 -0.13779 78 2PX 0.02811 -0.14630 0.02050 0.12419 -0.16885 79 2PY -0.13821 -0.24229 0.23606 0.19410 -0.17175 80 2PZ 0.24662 0.14546 -0.06376 0.20160 -0.27979 81 3S -0.19662 0.15075 0.05286 -0.02131 -0.10264 82 3PX 0.09489 -0.24836 0.01120 0.28321 -0.21485 83 3PY -0.31068 -0.39641 0.34452 0.30053 -0.16544 84 3PZ 0.36730 0.27021 -0.14823 0.32939 -0.31680 85 4XX 0.27511 0.29844 -0.22939 0.09468 -0.08330 86 4YY 0.18756 -0.11664 0.01777 0.25233 -0.29189 87 4ZZ -0.26657 -0.01970 0.04242 -0.35556 0.56723 88 4XY -0.22423 -0.38835 0.31736 0.26407 -0.23440 89 4XZ -0.07448 -0.20019 0.00020 -0.03507 0.00452 90 4YZ -0.08670 -0.00821 0.14251 0.09273 -0.08165 91 7 H 1S -0.13450 -0.29780 -0.24418 0.32413 0.33409 92 2S -0.24113 -0.29197 -0.26602 0.32434 0.28807 93 3PX -0.18327 -0.23611 -0.28275 0.20331 0.21066 94 3PY -0.23819 -0.39550 -0.30947 0.40327 0.42805 95 3PZ 0.08603 0.17885 0.07296 -0.03749 -0.03850 96 8 H 1S -0.09514 0.13417 0.22537 0.26430 0.11203 97 2S -0.05646 0.15426 0.28756 0.23771 0.13793 98 3PX -0.06069 0.07761 0.20495 0.28624 0.15887 99 3PY -0.00075 0.00875 0.10840 0.10400 0.00330 100 3PZ 0.07712 -0.23586 -0.36113 -0.29338 -0.13805 101 9 H 1S 0.10066 0.13348 0.22716 -0.26317 0.11052 102 2S 0.06242 0.15374 0.28902 -0.23626 0.13630 103 3PX 0.06640 0.07692 0.20684 -0.28513 0.15723 104 3PY -0.00393 -0.00857 -0.10913 0.10346 -0.00276 105 3PZ 0.08516 0.23516 0.36321 -0.29168 0.13663 106 10 H 1S 0.30151 0.11284 -0.09611 0.27853 -0.32409 107 2S 0.36393 0.24803 -0.15930 0.24463 -0.24521 108 3PX 0.15831 0.07011 -0.09827 0.07897 -0.12032 109 3PY 0.04374 0.07038 -0.00964 -0.04377 0.00945 110 3PZ 0.53411 0.27436 -0.19339 0.33125 -0.42174 111 11 H 1S 0.30249 -0.11257 -0.09578 0.27809 -0.32306 112 2S 0.36587 -0.24816 -0.15879 0.24445 -0.24416 113 3PX -0.15867 0.07001 0.09817 -0.07898 0.12003 114 3PY 0.04492 -0.07054 -0.00979 -0.04326 0.00874 115 3PZ -0.53728 0.27416 0.19276 -0.33073 0.41983 116 12 H 1S -0.30299 0.11262 -0.09363 -0.27787 -0.32470 117 2S -0.36665 0.24812 -0.15725 -0.24495 -0.24593 118 3PX -0.15929 0.07015 -0.09773 -0.07962 -0.12066 119 3PY 0.04579 -0.07062 0.01025 -0.04269 -0.00817 120 3PZ 0.53807 -0.27414 0.19013 0.33076 0.42140 121 13 H 1S -0.13547 0.29860 -0.24360 0.32319 0.33448 122 2S -0.24366 0.29265 -0.26533 0.32346 0.28880 123 3PX 0.18352 -0.23663 0.28226 -0.20240 -0.21086 124 3PY -0.24069 0.39679 -0.30880 0.40223 0.42860 125 3PZ -0.08666 0.17859 -0.07243 0.03680 0.03805 126 14 H 1S -0.10097 -0.13393 0.22549 0.26459 0.10894 127 2S -0.06245 -0.15408 0.28759 0.23790 0.13532 128 3PX 0.06633 0.07699 -0.20445 -0.28597 -0.15585 129 3PY -0.00433 -0.00877 0.10873 0.10435 0.00247 130 3PZ -0.08551 -0.23568 0.36168 0.29413 0.13525 131 15 H 1S 0.09511 -0.13376 0.22702 -0.26288 0.11362 132 2S 0.05647 -0.15398 0.28897 -0.23608 0.13892 133 3PX -0.06096 0.07758 -0.20733 0.28540 -0.16027 134 3PY -0.00040 0.00856 -0.10880 0.10312 -0.00358 135 3PZ -0.07716 0.23541 -0.36262 0.29094 -0.13944 136 16 H 1S 0.13490 0.29844 -0.24168 -0.32695 0.33135 137 2S 0.24143 0.29270 -0.26368 -0.32709 0.28515 138 3PX -0.18360 -0.23635 0.28106 0.20594 -0.20889 139 3PY -0.23858 -0.39637 0.30611 0.40680 -0.42463 140 3PZ -0.08661 -0.17988 0.07320 0.03876 -0.03913 141 17 H 1S 0.13516 -0.29919 -0.24116 -0.32601 0.33174 142 2S 0.24317 -0.29332 -0.26305 -0.32621 0.28588 143 3PX 0.18334 -0.23682 -0.28063 -0.20503 0.20909 144 3PY -0.23997 0.39760 0.30552 0.40575 -0.42517 145 3PZ 0.08683 -0.17960 -0.07270 -0.03807 0.03869 146 18 H 1S -0.30143 -0.11288 -0.09398 -0.27831 -0.32572 147 2S -0.36417 -0.24796 -0.15780 -0.24514 -0.24697 148 3PX 0.15868 0.07024 0.09783 0.07961 0.12096 149 3PY 0.04437 0.07046 0.01012 -0.04320 -0.00887 150 3PZ -0.53384 -0.27431 -0.19081 -0.33129 -0.42330 141 142 143 144 145 V V V V V Eigenvalues -- 3.51083 3.52745 3.54014 3.58873 4.27840 1 1 C 1S -0.00483 0.01841 0.00184 -0.00832 -0.19528 2 2S 0.10020 -0.16807 -0.07595 -0.20206 1.17100 3 2PX -0.00707 0.07683 -0.17409 0.15025 0.05510 4 2PY -0.01646 -0.16557 0.20635 -0.11523 -0.09714 5 2PZ 0.15501 0.09766 -0.26971 0.30521 -0.04694 6 3S -0.02270 -0.09269 0.18294 0.71452 0.46243 7 3PX -0.05370 0.22403 -0.05796 0.32167 -0.03575 8 3PY 0.15147 -0.24008 0.38967 -0.49485 0.03113 9 3PZ 0.00926 0.35132 -0.40690 0.22396 -0.02780 10 4XX -0.14691 -0.00405 0.12467 -0.08196 -0.70345 11 4YY -0.05294 -0.12623 0.43531 -0.37095 -0.84322 12 4ZZ 0.17507 0.25786 -0.48384 0.60732 -0.79870 13 4XY 0.02612 0.26170 -0.25755 0.15845 0.16522 14 4XZ 0.15870 -0.03408 -0.06385 0.13537 -0.07499 15 4YZ -0.04946 0.15906 -0.07714 0.01563 0.05427 16 2 C 1S 0.00025 0.00015 0.00000 0.01621 -0.18540 17 2S -0.00149 -0.00080 0.00025 -0.06832 1.05631 18 2PX 0.00079 0.00043 0.00002 0.07333 0.09495 19 2PY -0.13392 0.07792 -0.05019 0.00030 0.00003 20 2PZ 0.48698 -0.44359 0.12736 -0.00068 0.00000 21 3S -0.00323 -0.00227 -0.00060 -0.58876 0.48418 22 3PX -0.00003 -0.00019 -0.00056 -0.10303 0.05579 23 3PY -0.17570 0.23108 -0.11178 0.00046 -0.00023 24 3PZ 0.69150 -0.57831 0.51131 -0.00132 0.00035 25 4XX 0.00077 0.00042 0.00008 0.10404 -0.75539 26 4YY 0.00165 0.00099 -0.00015 0.09213 -0.59505 27 4ZZ -0.00095 -0.00047 -0.00019 -0.14218 -0.82979 28 4XY 0.23023 -0.31750 0.05719 -0.00018 0.00011 29 4XZ -0.75634 0.64820 -0.24898 0.00132 -0.00003 30 4YZ 0.00119 0.00055 0.00001 0.12145 0.10031 31 3 C 1S 0.00486 -0.01841 -0.00186 -0.00824 -0.19504 32 2S -0.10266 0.16670 0.07566 -0.20179 1.16986 33 2PX 0.00922 -0.07522 0.17461 0.15089 0.05500 34 2PY -0.01473 -0.16407 0.20665 0.11604 0.09713 35 2PZ 0.15089 0.09459 -0.26944 -0.30596 0.04692 36 3S 0.02815 0.09684 -0.18192 0.71357 0.46154 37 3PX 0.05807 -0.22118 0.05896 0.32188 -0.03583 38 3PY 0.15649 -0.23613 0.39061 0.49465 -0.03142 39 3PZ 0.00509 0.34789 -0.40692 -0.22379 0.02758 40 4XX 0.14553 0.00331 -0.12452 -0.08252 -0.70299 41 4YY 0.04812 0.12236 -0.43559 -0.37149 -0.84213 42 4ZZ -0.16667 -0.25222 0.48380 0.60856 -0.79760 43 4XY 0.02387 0.25996 -0.25820 -0.15985 -0.16528 44 4XZ 0.15818 -0.03443 -0.06439 -0.13686 0.07501 45 4YZ 0.05027 -0.15803 0.07681 0.01565 0.05415 46 4 C 1S -0.00475 -0.01835 0.00181 0.00831 -0.19499 47 2S 0.10194 0.16806 -0.07544 0.20170 1.16940 48 2PX 0.00814 0.07575 0.17444 0.15064 -0.05501 49 2PY 0.01603 -0.16442 -0.20688 -0.11600 0.09713 50 2PZ 0.15280 -0.09557 -0.26911 -0.30574 -0.04699 51 3S -0.02833 0.09210 0.18226 -0.71411 0.46144 52 3PX 0.05606 0.22248 0.05835 0.32173 0.03578 53 3PY -0.15489 -0.23905 -0.39075 -0.49497 -0.03117 54 3PZ 0.00778 -0.34834 -0.40613 -0.22296 -0.02751 55 4XX -0.14629 0.00326 0.12402 0.08252 -0.70256 56 4YY -0.05024 0.12410 0.43563 0.37143 -0.84218 57 4ZZ 0.17056 -0.25479 -0.48375 -0.60826 -0.79714 58 4XY 0.02536 -0.26014 -0.25791 -0.15902 0.16535 59 4XZ -0.15833 -0.03371 0.06461 0.13712 0.07487 60 4YZ 0.05011 0.15778 0.07576 0.01409 -0.05422 61 5 C 1S 0.00000 -0.00002 -0.00002 -0.01621 -0.18540 62 2S 0.00033 -0.00005 0.00008 0.06833 1.05631 63 2PX 0.00104 0.00093 0.00023 0.07332 -0.09495 64 2PY 0.13393 0.07792 0.05018 -0.00093 0.00015 65 2PZ 0.48699 0.44356 0.12735 -0.00299 0.00008 66 3S 0.00167 0.00223 0.00037 0.58877 0.48419 67 3PX 0.00153 0.00066 0.00039 -0.10304 -0.05580 68 3PY 0.17571 0.23107 0.11178 -0.00095 -0.00012 69 3PZ 0.69153 0.57827 0.51130 -0.00376 -0.00058 70 4XX 0.00226 0.00211 0.00048 -0.10405 -0.75539 71 4YY -0.00056 -0.00053 0.00007 -0.09214 -0.59505 72 4ZZ -0.00170 -0.00140 -0.00059 0.14219 -0.82979 73 4XY 0.23024 0.31748 0.05718 -0.00129 -0.00024 74 4XZ 0.75636 0.64815 0.24896 -0.00421 -0.00041 75 4YZ -0.00089 -0.00071 -0.00032 0.12146 -0.10030 76 6 C 1S 0.00495 0.01847 -0.00189 0.00825 -0.19534 77 2S -0.10093 -0.16669 0.07618 0.20216 1.17147 78 2PX -0.00815 -0.07630 -0.17425 0.15051 -0.05510 79 2PY 0.01516 -0.16523 -0.20611 0.11527 -0.09714 80 2PZ 0.15308 -0.09671 -0.27004 0.30544 0.04687 81 3S 0.02253 -0.09743 -0.18259 -0.71398 0.46250 82 3PX -0.05572 -0.22272 -0.05856 0.32183 0.03580 83 3PY -0.15308 -0.23715 -0.38953 0.49453 0.03138 84 3PZ 0.00654 -0.35088 -0.40767 0.22481 0.02786 85 4XX 0.14615 -0.00413 -0.12518 0.08197 -0.70387 86 4YY 0.05082 -0.12450 -0.43527 0.37103 -0.84317 87 4ZZ -0.17115 0.25533 0.48388 -0.60765 -0.79916 88 4XY 0.02461 -0.26153 -0.25783 0.15930 -0.16515 89 4XZ -0.15856 -0.03478 0.06363 -0.13510 -0.07513 90 4YZ -0.04963 -0.15930 -0.07817 0.01720 -0.05420 91 7 H 1S 0.00216 -0.27970 0.37976 0.26789 0.19090 92 2S 0.06219 -0.27867 0.33008 0.30169 -0.13533 93 3PX 0.02506 -0.18551 0.27593 0.19502 0.10473 94 3PY -0.01877 -0.33008 0.38927 0.28961 0.16561 95 3PZ 0.03040 -0.01345 -0.06451 -0.09055 -0.05704 96 8 H 1S -0.48376 0.41834 -0.17990 0.09774 0.14898 97 2S -0.42988 0.34072 -0.21426 0.08438 -0.11010 98 3PX -0.42215 0.33714 -0.12144 0.12693 0.06293 99 3PY -0.14383 0.11588 -0.05647 -0.02239 0.04077 100 3PZ 0.45859 -0.40910 0.13299 -0.07507 -0.12729 101 9 H 1S 0.48553 -0.41736 0.17999 0.09609 0.14915 102 2S 0.43181 -0.33971 0.21412 0.08286 -0.10972 103 3PX 0.42437 -0.33579 0.12171 0.12556 0.06305 104 3PY -0.14382 0.11609 -0.05642 0.02276 -0.04078 105 3PZ 0.46052 -0.40815 0.13289 0.07365 0.12735 106 10 H 1S 0.14074 -0.14704 -0.35005 0.45490 0.14198 107 2S 0.11329 -0.17135 -0.27747 0.37414 -0.14349 108 3PX 0.03034 -0.02225 -0.05156 0.04133 0.03576 109 3PY -0.04493 -0.05075 0.01753 -0.06650 0.01598 110 3PZ 0.26046 -0.13174 -0.46171 0.56496 0.10493 111 11 H 1S -0.14322 -0.14885 0.34979 -0.45484 0.14188 112 2S -0.11523 -0.17286 0.27713 -0.37411 -0.14349 113 3PX 0.03118 0.02239 -0.05146 0.04136 -0.03572 114 3PY 0.04476 -0.05067 -0.01707 0.06619 0.01612 115 3PZ 0.26359 0.13380 -0.46143 0.56497 -0.10481 116 12 H 1S -0.14000 0.14667 0.34959 0.45561 0.14166 117 2S -0.11254 0.17097 0.27684 0.37448 -0.14350 118 3PX -0.03096 0.02162 0.05192 0.04211 0.03576 119 3PY -0.04408 -0.05097 0.01651 0.06573 -0.01625 120 3PZ 0.25963 -0.13088 -0.46099 -0.56632 -0.10448 121 13 H 1S 0.00015 -0.28048 -0.37957 -0.26741 0.19096 122 2S -0.06004 -0.27982 -0.32991 -0.30142 -0.13514 123 3PX 0.02368 0.18602 0.27572 0.19448 -0.10471 124 3PY 0.02157 -0.33107 -0.38928 -0.28920 0.16576 125 3PZ 0.03068 0.01353 -0.06412 -0.09032 0.05689 126 14 H 1S 0.48443 0.41752 0.17991 -0.09983 0.14885 127 2S 0.43048 0.34001 0.21425 -0.08600 -0.11020 128 3PX -0.42227 -0.33542 -0.12110 0.12852 -0.06261 129 3PY 0.14415 0.11625 0.05660 0.02168 0.04084 130 3PZ 0.45997 0.40894 0.13322 -0.07735 0.12731 131 15 H 1S -0.48489 -0.41813 -0.17996 -0.09400 0.14928 132 2S -0.43124 -0.34037 -0.21412 -0.08124 -0.10961 133 3PX 0.42427 0.33745 0.12204 0.12397 -0.06337 134 3PY 0.14351 0.11570 0.05628 -0.02347 -0.04071 135 3PZ 0.45917 0.40826 0.13265 0.07139 -0.12733 136 16 H 1S 0.00048 0.28211 0.37950 -0.26740 0.19099 137 2S 0.06010 0.28070 0.32980 -0.30155 -0.13556 138 3PX -0.02376 -0.18703 -0.27571 0.19491 -0.10471 139 3PY 0.02070 -0.33284 -0.38881 0.28877 -0.16561 140 3PZ 0.03077 0.01252 -0.06509 0.09070 -0.05744 141 17 H 1S 0.00185 0.28289 -0.37932 0.26690 0.19105 142 2S -0.05794 0.28185 -0.32964 0.30126 -0.13538 143 3PX -0.02237 0.18754 -0.27551 0.19436 0.10469 144 3PY -0.02351 -0.33383 0.38883 -0.28833 -0.16576 145 3PZ 0.03105 -0.01260 -0.06470 0.09048 0.05729 146 18 H 1S 0.13754 0.14483 -0.34986 -0.45566 0.14176 147 2S 0.11061 0.16943 -0.27719 -0.37450 -0.14351 148 3PX -0.03012 -0.02148 0.05202 0.04208 -0.03580 149 3PY 0.04425 -0.05107 -0.01697 -0.06604 -0.01610 150 3PZ 0.25651 0.12877 -0.46126 -0.56629 0.10460 146 147 148 149 150 V V V V V Eigenvalues -- 4.45554 4.48667 4.59338 4.70364 4.84630 1 1 C 1S -0.10615 0.26462 -0.24907 0.14856 -0.27001 2 2S 0.22469 -1.22219 1.37506 -0.67102 1.05060 3 2PX -0.04143 -0.01878 -0.01019 0.00723 0.00264 4 2PY -0.01821 0.00580 -0.04659 0.00990 -0.01533 5 2PZ -0.03550 0.06664 -0.03580 0.02335 -0.03958 6 3S 1.09328 -1.22438 1.68263 -1.33746 3.23612 7 3PX 0.45579 -0.05174 0.18876 0.13357 0.46558 8 3PY -0.36384 0.38305 -0.04499 0.40778 -0.68811 9 3PZ -0.13817 -0.02998 -0.16114 0.12569 -0.34479 10 4XX -0.30774 0.88369 -1.04340 0.53235 -1.02582 11 4YY -0.27866 1.04944 -0.99400 0.63890 -1.03415 12 4ZZ -0.35997 1.07946 -1.09080 0.57148 -0.98299 13 4XY 0.09874 -0.09498 0.05084 0.03706 0.04893 14 4XZ 0.02198 0.09264 0.01124 0.07003 0.01537 15 4YZ 0.03890 -0.03263 0.01829 0.03309 0.01589 16 2 C 1S -0.32257 0.00131 0.00028 -0.32427 0.12947 17 2S 1.84844 -0.00741 -0.00129 1.41714 -0.61002 18 2PX 0.08348 -0.00028 -0.00006 0.04607 -0.05613 19 2PY -0.00023 -0.05003 0.03057 0.00000 -0.00001 20 2PZ 0.00009 0.02854 0.02655 -0.00001 -0.00006 21 3S 0.83729 -0.00347 -0.00268 2.87890 -2.35173 22 3PX -0.13987 0.00056 -0.00053 0.66019 -0.56811 23 3PY 0.00152 0.32452 -0.12156 -0.00046 0.00008 24 3PZ 0.00023 -0.02304 -0.09141 -0.00026 0.00014 25 4XX -1.36567 0.00553 0.00107 -1.22668 0.52046 26 4YY -1.16484 0.00486 0.00107 -1.22475 0.57406 27 4ZZ -1.47602 0.00596 0.00113 -1.30314 0.45799 28 4XY -0.00038 -0.07925 0.13558 0.00011 -0.00003 29 4XZ -0.00034 -0.07335 0.00857 0.00007 0.00012 30 4YZ 0.09985 -0.00037 0.00009 0.02850 0.04217 31 3 C 1S -0.10857 -0.26400 0.24870 0.14936 -0.26963 32 2S 0.23602 1.22281 -1.37316 -0.67416 1.04974 33 2PX -0.04116 0.01904 0.01032 0.00733 0.00274 34 2PY 0.01830 0.00579 -0.04651 -0.00982 0.01542 35 2PZ 0.03614 0.06636 -0.03569 -0.02351 0.03950 36 3S 1.10492 1.21388 -1.67978 -1.34385 3.23335 37 3PX 0.45610 0.04725 -0.18890 0.13212 0.46414 38 3PY 0.36739 0.37947 -0.04410 -0.40994 0.68725 39 3PZ 0.13842 -0.03110 -0.16082 -0.12604 0.34564 40 4XX -0.31577 -0.88271 1.04208 0.53526 -1.02481 41 4YY -0.28824 -1.04855 0.99231 0.64198 -1.03281 42 4ZZ -0.36991 -1.07763 1.08932 0.57454 -0.98163 43 4XY -0.09952 -0.09460 0.05092 -0.03694 -0.04896 44 4XZ -0.02107 0.09307 0.01137 -0.07018 -0.01548 45 4YZ 0.03917 0.03223 -0.01817 0.03301 0.01579 46 4 C 1S 0.10620 -0.26476 -0.24903 0.14880 0.27000 47 2S -0.22469 1.22265 1.37505 -0.67177 -1.05084 48 2PX -0.04143 -0.01865 0.01025 -0.00730 0.00264 49 2PY -0.01815 0.00573 0.04646 -0.00978 -0.01524 50 2PZ 0.03554 -0.06670 -0.03580 0.02340 0.03964 51 3S -1.09420 1.22494 1.68152 -1.33881 -3.23562 52 3PX 0.45576 -0.05184 -0.18866 -0.13346 0.46469 53 3PY -0.36446 0.38400 0.04443 -0.40860 -0.68865 54 3PZ 0.13882 0.02929 -0.16107 0.12614 0.34516 55 4XX 0.30771 -0.88431 -1.04325 0.53315 1.02592 56 4YY 0.27889 -1.04999 -0.99393 0.63985 1.03425 57 4ZZ 0.36009 -1.07966 -1.09068 0.57234 0.98303 58 4XY -0.09871 0.09533 0.05092 0.03700 -0.04915 59 4XZ 0.02197 0.09275 -0.01128 -0.07021 0.01538 60 4YZ 0.03897 -0.03262 -0.01817 -0.03307 0.01577 61 5 C 1S 0.32257 -0.00170 0.00025 -0.32427 -0.12947 62 2S -1.84841 0.01043 -0.00175 1.41715 0.61002 63 2PX 0.08348 -0.00056 0.00010 -0.04607 -0.05613 64 2PY -0.00040 -0.05003 -0.03057 0.00018 0.00006 65 2PZ -0.00035 -0.02854 0.02655 0.00026 -0.00003 66 3S -0.83729 0.00295 -0.00107 2.87891 2.35173 67 3PX -0.13986 0.00187 -0.00021 -0.66019 -0.56810 68 3PY 0.00174 0.32452 0.12156 -0.00002 0.00036 69 3PZ 0.00121 0.02304 -0.09141 -0.00061 0.00180 70 4XX 1.36565 -0.00754 0.00132 -1.22669 -0.52046 71 4YY 1.16483 -0.00635 0.00100 -1.22475 -0.57405 72 4ZZ 1.47601 -0.00794 0.00134 -1.30314 -0.45799 73 4XY 0.00031 0.07925 0.13558 0.00010 -0.00013 74 4XZ 0.00005 -0.07335 -0.00857 -0.00008 0.00006 75 4YZ 0.09984 -0.00068 -0.00001 -0.02850 0.04218 76 6 C 1S 0.10852 0.26386 0.24875 0.14912 0.26964 77 2S -0.23603 -1.22236 -1.37317 -0.67342 -1.04950 78 2PX -0.04117 0.01917 -0.01025 -0.00727 0.00274 79 2PY 0.01835 0.00586 0.04664 0.00994 0.01552 80 2PZ -0.03611 -0.06630 -0.03570 -0.02346 -0.03945 81 3S -1.10400 -1.21333 -1.68087 -1.34250 -3.23385 82 3PX 0.45613 0.04714 0.18901 -0.13223 0.46503 83 3PY 0.36675 0.37853 0.04466 0.40911 0.68671 84 3PZ -0.13777 0.03179 -0.16089 -0.12558 -0.34528 85 4XX 0.31579 0.88210 1.04222 0.53446 1.02471 86 4YY 0.28800 1.04800 0.99238 0.64104 1.03270 87 4ZZ 0.36980 1.07744 1.08943 0.57368 0.98160 88 4XY 0.09955 0.09424 0.05083 -0.03700 0.04874 89 4XZ -0.02108 0.09296 -0.01133 0.07000 -0.01548 90 4YZ 0.03910 0.03224 0.01828 -0.03304 0.01591 91 7 H 1S 0.07369 0.18689 -0.09441 -0.04977 0.08761 92 2S 0.09089 -0.00406 0.20382 0.06002 -0.09151 93 3PX 0.04439 0.10695 -0.08084 -0.04996 0.08880 94 3PY 0.05308 0.17433 -0.13192 -0.07223 0.14062 95 3PZ -0.04596 -0.05760 0.03752 0.03559 -0.07432 96 8 H 1S 0.23379 -0.00366 -0.01164 0.08616 0.04089 97 2S -0.24302 0.06073 0.06241 -0.20327 0.10031 98 3PX 0.13851 0.00406 0.01185 0.08005 -0.03001 99 3PY 0.06983 0.00354 -0.02675 0.05603 -0.00590 100 3PZ -0.20156 0.02673 0.00359 -0.18415 0.05269 101 9 H 1S 0.23393 0.00184 0.01157 0.08611 0.04088 102 2S -0.24324 -0.05885 -0.06199 -0.20356 0.10065 103 3PX 0.13854 -0.00518 -0.01198 0.07993 -0.02991 104 3PY -0.06983 0.00406 -0.02660 -0.05611 0.00589 105 3PZ 0.20180 0.02507 0.00334 0.18410 -0.05279 106 10 H 1S 0.02315 -0.12439 -0.11707 -0.01554 0.04514 107 2S 0.09454 0.28792 0.17500 0.05974 0.23409 108 3PX -0.02355 -0.08296 -0.02344 -0.05466 -0.04656 109 3PY -0.06746 -0.06403 -0.01678 -0.00398 -0.05345 110 3PZ -0.05409 -0.15881 -0.18503 -0.09711 -0.13054 111 11 H 1S -0.02437 -0.12383 0.11720 -0.01548 -0.04525 112 2S -0.09200 0.28874 -0.17506 0.05918 -0.23489 113 3PX -0.02276 0.08314 -0.02356 0.05458 -0.04666 114 3PY 0.06694 -0.06490 0.01700 -0.00398 0.05366 115 3PZ -0.05259 0.15901 -0.18525 0.09673 -0.13071 116 12 H 1S 0.02442 0.12374 0.11724 -0.01545 0.04534 117 2S 0.09195 -0.28852 -0.17522 0.05909 0.23495 118 3PX -0.02266 0.08333 0.02375 -0.05467 -0.04674 119 3PY 0.06694 -0.06517 -0.01727 0.00418 0.05377 120 3PZ 0.05262 -0.15894 -0.18515 0.09689 0.13065 121 13 H 1S -0.07206 0.18733 0.09459 -0.04955 -0.08805 122 2S -0.09113 -0.00270 -0.20397 0.06007 0.09093 123 3PX 0.04343 -0.10712 -0.08090 0.04974 0.08891 124 3PY -0.05160 0.17468 0.13221 -0.07201 -0.14104 125 3PZ -0.04540 0.05786 0.03749 -0.03542 -0.07418 126 14 H 1S -0.23370 -0.00136 0.01138 0.08596 -0.04079 127 2S 0.24396 0.05839 -0.06199 -0.20404 -0.09995 128 3PX 0.13794 -0.00550 0.01216 -0.07958 -0.03000 129 3PY -0.06994 0.00425 0.02671 0.05617 0.00589 130 3PZ -0.20198 -0.02482 0.00326 0.18433 0.05275 131 15 H 1S -0.23401 0.00415 -0.01183 0.08631 -0.04098 132 2S 0.24229 -0.06118 0.06241 -0.20279 -0.10101 133 3PX 0.13910 0.00374 -0.01168 -0.08040 -0.02992 134 3PY 0.06972 0.00336 0.02664 -0.05597 -0.00591 135 3PZ 0.20138 -0.02698 0.00366 -0.18393 -0.05273 136 16 H 1S -0.07364 -0.18663 -0.09444 -0.04948 -0.08739 137 2S -0.09081 0.00442 0.20388 0.06024 0.09170 138 3PX 0.04432 0.10675 0.08091 0.04978 0.08872 139 3PY 0.05306 0.17410 0.13185 0.07201 0.14045 140 3PZ 0.04605 0.05783 0.03774 0.03566 0.07456 141 17 H 1S 0.07202 -0.18706 0.09462 -0.04926 0.08782 142 2S 0.09105 0.00307 -0.20403 0.06029 -0.09112 143 3PX 0.04337 -0.10692 0.08098 -0.04956 0.08883 144 3PY -0.05158 0.17444 -0.13214 0.07180 -0.14087 145 3PZ 0.04548 -0.05809 0.03771 -0.03549 0.07443 146 18 H 1S -0.02320 0.12430 -0.11711 -0.01551 -0.04523 147 2S -0.09449 -0.28770 0.17516 0.05965 -0.23415 148 3PX -0.02345 -0.08315 0.02362 0.05475 -0.04664 149 3PY -0.06746 -0.06430 0.01705 0.00418 -0.05356 150 3PZ 0.05411 0.15873 -0.18493 -0.09726 0.13049 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05173 2 2S -0.05494 0.30880 3 2PX -0.00002 0.00075 0.38669 4 2PY -0.00026 -0.00155 -0.00683 0.38977 5 2PZ 0.00014 -0.00344 0.00310 -0.00482 0.39321 6 3S -0.18515 0.27827 0.00891 -0.02232 -0.01237 7 3PX -0.00267 0.00097 0.16692 0.00276 0.00362 8 3PY 0.00610 -0.00369 0.00358 0.16493 -0.00168 9 3PZ 0.00352 -0.00400 -0.00251 0.00229 0.16861 10 4XX -0.01430 -0.00715 0.00646 -0.00033 -0.00974 11 4YY -0.01412 -0.00686 -0.01475 0.00329 -0.00764 12 4ZZ -0.01365 -0.00774 0.00770 -0.00223 0.01872 13 4XY -0.00031 -0.00018 0.00077 -0.01666 -0.00010 14 4XZ 0.00030 -0.00016 -0.00942 -0.00072 0.00889 15 4YZ -0.00046 0.00046 -0.00037 -0.00678 -0.00091 16 2 C 1S 0.01035 -0.01877 0.03300 0.05165 0.01694 17 2S -0.01928 0.02962 -0.06935 -0.10393 -0.03518 18 2PX -0.03830 0.07867 -0.09444 -0.14882 -0.04529 19 2PY -0.04887 0.09910 -0.14035 -0.19600 -0.06538 20 2PZ -0.01414 0.03041 -0.04602 -0.05778 -0.01741 21 3S 0.00701 0.00935 -0.06102 -0.12327 -0.03505 22 3PX -0.00835 0.02681 -0.04271 -0.07165 -0.01297 23 3PY -0.00898 0.02626 -0.07284 -0.08180 -0.03145 24 3PZ -0.00285 0.00826 -0.02512 -0.02664 -0.01000 25 4XX -0.00026 -0.00005 0.00840 -0.00064 -0.00062 26 4YY -0.00367 0.00601 -0.00875 0.00394 -0.00337 27 4ZZ 0.00190 -0.00436 0.00497 0.00510 0.00702 28 4XY -0.00446 0.00843 -0.00115 -0.00908 -0.00480 29 4XZ -0.00137 0.00240 -0.00073 -0.00488 0.00629 30 4YZ -0.00215 0.00396 -0.00469 -0.00381 0.00573 31 3 C 1S -0.00226 0.00512 0.00101 -0.01099 -0.00240 32 2S 0.00512 -0.00902 0.00097 0.02486 0.00959 33 2PX 0.00101 0.00096 0.00797 -0.00820 -0.00422 34 2PY 0.01099 -0.02486 0.00822 0.04817 0.01428 35 2PZ 0.00239 -0.00957 0.00424 0.01426 0.00284 36 3S 0.00369 -0.01736 -0.02963 0.05957 -0.00254 37 3PX -0.00082 0.00066 0.00890 -0.01715 -0.01385 38 3PY 0.00650 -0.01815 0.00054 0.04088 0.00301 39 3PZ 0.00098 -0.00603 0.00035 0.02099 -0.00660 40 4XX 0.00099 -0.00203 0.00232 0.00521 0.00237 41 4YY -0.00157 0.00316 -0.00349 -0.00824 -0.00202 42 4ZZ -0.00017 0.00045 0.00038 0.00022 0.00010 43 4XY -0.00061 0.00142 -0.00161 -0.00293 -0.00113 44 4XZ 0.00013 -0.00037 0.00040 0.00030 0.00057 45 4YZ -0.00020 0.00029 -0.00119 -0.00176 -0.00071 46 4 C 1S -0.00371 0.00580 0.00379 -0.00702 -0.00266 47 2S 0.00580 -0.01482 -0.00811 0.01833 0.00465 48 2PX -0.00377 0.00807 -0.02484 -0.02471 0.00190 49 2PY 0.00703 -0.01834 -0.02474 0.00785 0.00727 50 2PZ -0.00266 0.00465 -0.00188 -0.00728 -0.02129 51 3S 0.01606 -0.02029 -0.02161 0.02214 0.02080 52 3PX -0.00189 0.00047 -0.02640 -0.00272 -0.00493 53 3PY 0.00548 -0.00550 -0.01461 -0.01037 0.00637 54 3PZ -0.00155 0.00243 -0.00687 -0.00531 -0.01646 55 4XX -0.00040 0.00028 0.00088 0.00035 0.00056 56 4YY -0.00069 0.00050 -0.00131 -0.00130 0.00044 57 4ZZ -0.00034 0.00014 0.00057 0.00085 -0.00085 58 4XY 0.00037 -0.00063 -0.00132 0.00028 -0.00054 59 4XZ 0.00034 -0.00057 -0.00007 0.00087 0.00036 60 4YZ -0.00033 0.00061 0.00045 -0.00111 0.00054 61 5 C 1S -0.00252 0.00449 0.01019 -0.00561 0.00075 62 2S 0.00486 -0.01073 -0.02644 0.01067 -0.00042 63 2PX -0.00855 0.02474 0.03846 -0.01104 -0.01252 64 2PY 0.00605 -0.01388 -0.02720 0.01562 0.00378 65 2PZ 0.00347 -0.00673 -0.00695 -0.00333 -0.00226 66 3S 0.00491 -0.01529 -0.04372 0.04578 -0.01748 67 3PX -0.00478 0.01471 0.02142 -0.01686 -0.01372 68 3PY 0.00628 -0.01047 -0.03116 0.02254 -0.00175 69 3PZ 0.00134 -0.00203 0.00501 -0.01476 0.00213 70 4XX -0.00109 0.00188 0.00594 -0.00081 -0.00291 71 4YY 0.00035 -0.00123 -0.00315 -0.00008 0.00086 72 4ZZ -0.00042 0.00050 -0.00012 0.00003 0.00105 73 4XY 0.00091 -0.00192 -0.00499 0.00106 0.00229 74 4XZ 0.00074 -0.00161 -0.00299 0.00112 0.00048 75 4YZ -0.00081 0.00185 0.00466 -0.00042 -0.00164 76 6 C 1S 0.01062 -0.01946 -0.05495 0.00232 0.03325 77 2S -0.01946 0.03021 0.11128 -0.00260 -0.06849 78 2PX 0.05495 -0.11128 -0.23561 -0.00192 0.14446 79 2PY 0.00233 -0.00262 0.00189 0.01119 0.00101 80 2PZ -0.03325 0.06850 0.14446 -0.00100 -0.07862 81 3S 0.00550 0.00876 0.11653 -0.02175 -0.07746 82 3PX 0.00898 -0.02969 -0.10227 -0.01426 0.07354 83 3PY 0.00131 -0.00333 0.00059 0.00998 -0.00380 84 3PZ -0.00724 0.02099 0.06922 -0.00061 -0.03757 85 4XX -0.00457 0.00799 -0.00013 0.00040 -0.00919 86 4YY 0.00234 -0.00526 -0.00941 0.00035 0.00279 87 4ZZ 0.00027 -0.00142 0.00029 0.00014 0.01195 88 4XY 0.00034 -0.00046 -0.00032 -0.01044 0.00035 89 4XZ 0.00452 -0.00849 -0.01011 0.00018 0.00048 90 4YZ -0.00007 0.00006 0.00030 0.00373 0.00015 91 7 H 1S -0.00657 0.01308 -0.01543 -0.02831 -0.00699 92 2S -0.00810 0.01584 -0.01929 -0.04868 -0.01626 93 3PX -0.00020 0.00043 -0.00033 -0.00114 -0.00029 94 3PY 0.00024 -0.00041 0.00028 0.00108 0.00021 95 3PZ 0.00020 -0.00030 0.00049 0.00069 0.00031 96 8 H 1S 0.00838 -0.01956 0.02268 0.02429 -0.01263 97 2S 0.01092 -0.02177 0.04778 0.04923 -0.02254 98 3PX -0.00049 0.00085 -0.00241 -0.00267 -0.00038 99 3PY -0.00065 0.00130 -0.00285 -0.00392 0.00007 100 3PZ -0.00040 0.00090 -0.00106 -0.00133 0.00024 101 9 H 1S 0.00757 -0.02056 0.02522 0.01014 0.02308 102 2S 0.01012 -0.02327 0.04726 0.02026 0.05146 103 3PX -0.00052 0.00087 -0.00231 -0.00260 -0.00121 104 3PY -0.00075 0.00164 -0.00325 -0.00306 -0.00217 105 3PZ -0.00006 0.00004 -0.00056 -0.00107 -0.00082 106 10 H 1S 0.00776 -0.02039 -0.01407 -0.00009 0.03203 107 2S 0.01175 -0.02572 -0.02285 0.00403 0.07522 108 3PX 0.00078 -0.00173 -0.00401 0.00004 0.00365 109 3PY 0.00004 -0.00001 -0.00020 -0.00029 -0.00002 110 3PZ -0.00026 0.00048 0.00251 -0.00005 -0.00215 111 11 H 1S -0.05367 0.10332 0.05344 -0.01168 0.25999 112 2S -0.01006 0.02850 0.05061 -0.01390 0.24732 113 3PX 0.00119 -0.00184 0.00676 -0.00036 -0.00241 114 3PY -0.00037 0.00014 -0.00037 0.00747 -0.00010 115 3PZ 0.00538 -0.00961 -0.00251 0.00004 -0.00636 116 12 H 1S 0.00062 -0.00249 0.00148 0.00479 -0.01111 117 2S -0.00194 0.00233 0.01121 -0.00041 -0.00780 118 3PX 0.00008 0.00003 -0.00048 -0.00039 -0.00027 119 3PY -0.00017 -0.00017 -0.00022 -0.00014 0.00110 120 3PZ -0.00016 0.00043 0.00006 -0.00055 0.00029 121 13 H 1S -0.00228 0.00599 0.00140 -0.00525 0.00363 122 2S -0.00330 0.00997 0.00423 -0.01611 0.00276 123 3PX -0.00012 0.00007 -0.00018 -0.00027 0.00014 124 3PY 0.00014 -0.00010 -0.00012 -0.00010 0.00012 125 3PZ 0.00005 0.00005 -0.00006 -0.00002 -0.00035 126 14 H 1S -0.00694 0.01672 0.03018 -0.00397 -0.01123 127 2S -0.00909 0.02201 0.05466 -0.01467 -0.01126 128 3PX -0.00025 0.00033 0.00101 -0.00013 -0.00049 129 3PY 0.00021 -0.00041 -0.00104 0.00035 0.00063 130 3PZ -0.00010 0.00039 0.00076 -0.00004 -0.00056 131 15 H 1S 0.00172 -0.00085 -0.00100 0.00339 -0.00379 132 2S 0.00074 -0.00062 0.00837 0.00538 0.00698 133 3PX -0.00018 0.00050 0.00110 -0.00027 -0.00053 134 3PY 0.00003 -0.00029 -0.00049 0.00017 0.00044 135 3PZ -0.00003 -0.00013 -0.00030 -0.00008 0.00037 136 16 H 1S 0.00830 -0.01885 -0.02848 -0.01648 0.00667 137 2S 0.01030 -0.02086 -0.05904 -0.03207 0.01208 138 3PX 0.00076 -0.00138 -0.00490 -0.00099 0.00203 139 3PY -0.00014 0.00039 0.00007 0.00003 0.00005 140 3PZ -0.00056 0.00111 0.00292 0.00071 -0.00159 141 17 H 1S -0.05488 0.10635 -0.13600 0.22225 -0.05480 142 2S -0.01303 0.03315 -0.13037 0.21019 -0.05318 143 3PX -0.00285 0.00499 0.00341 0.00605 -0.00119 144 3PY 0.00469 -0.00832 0.00606 -0.00318 0.00188 145 3PZ -0.00118 0.00164 -0.00118 0.00201 0.00720 146 18 H 1S 0.00080 0.00267 -0.00066 0.00112 -0.00150 147 2S -0.00070 0.00420 0.00498 0.00150 -0.00634 148 3PX 0.00007 0.00000 0.00017 0.00009 0.00011 149 3PY 0.00026 -0.00054 0.00040 0.00132 0.00078 150 3PZ 0.00013 -0.00009 0.00002 0.00046 0.00007 6 7 8 9 10 6 3S 0.27468 7 3PX 0.00491 0.07673 8 3PY -0.01463 0.00549 0.07264 9 3PZ -0.01074 -0.00079 0.00166 0.07402 10 4XX -0.00550 0.00254 -0.00022 -0.00415 0.00109 11 4YY -0.00576 -0.00603 0.00165 -0.00278 0.00008 12 4ZZ -0.00617 0.00314 -0.00083 0.00781 -0.00026 13 4XY -0.00014 0.00061 -0.00670 -0.00023 0.00016 14 4XZ -0.00003 -0.00338 -0.00030 0.00360 -0.00037 15 4YZ 0.00091 -0.00013 -0.00272 -0.00047 -0.00005 16 2 C 1S 0.00287 0.00541 0.01162 0.00437 -0.00070 17 2S 0.00901 -0.01793 -0.03176 -0.01164 0.00032 18 2PX 0.08634 -0.04417 -0.05930 -0.01553 -0.00906 19 2PY 0.10555 -0.06406 -0.09545 -0.03664 0.00143 20 2PZ 0.02401 -0.03074 -0.02983 -0.00272 0.00135 21 3S -0.00995 -0.01454 -0.03724 -0.01111 0.00047 22 3PX 0.02955 -0.01951 -0.02745 -0.00395 -0.00415 23 3PY 0.02827 -0.03117 -0.03950 -0.01683 0.00109 24 3PZ 0.00537 -0.01435 -0.01363 -0.00226 0.00086 25 4XX -0.00019 0.00364 -0.00020 -0.00032 0.00013 26 4YY 0.00700 -0.00431 0.00107 -0.00154 -0.00039 27 4ZZ -0.00450 0.00194 0.00198 0.00295 0.00022 28 4XY 0.00892 -0.00114 -0.00450 -0.00233 0.00012 29 4XZ 0.00325 0.00035 -0.00236 0.00196 -0.00021 30 4YZ 0.00367 -0.00232 -0.00148 0.00272 -0.00044 31 3 C 1S 0.00369 -0.00081 -0.00650 -0.00098 0.00099 32 2S -0.01735 0.00065 0.01815 0.00603 -0.00203 33 2PX -0.02961 0.00888 -0.00057 -0.00036 0.00232 34 2PY -0.05953 0.01715 0.04088 0.02099 -0.00522 35 2PZ 0.00257 0.01387 0.00302 -0.00658 -0.00237 36 3S -0.02863 -0.01318 0.03082 0.00194 -0.00254 37 3PX -0.01315 0.00449 -0.00563 -0.00555 0.00134 38 3PY -0.03082 0.00562 0.02510 0.00813 -0.00210 39 3PZ -0.00193 0.00555 0.00813 -0.00589 -0.00105 40 4XX -0.00253 0.00134 0.00210 0.00105 0.00011 41 4YY 0.00507 -0.00166 -0.00394 -0.00129 -0.00016 42 4ZZ -0.00063 0.00006 0.00023 0.00027 0.00018 43 4XY 0.00331 -0.00140 -0.00271 -0.00099 0.00012 44 4XZ -0.00046 0.00082 0.00002 -0.00015 -0.00002 45 4YZ -0.00042 -0.00030 -0.00053 0.00006 -0.00008 46 4 C 1S 0.01606 0.00190 -0.00547 -0.00154 -0.00040 47 2S -0.02030 -0.00049 0.00549 0.00243 0.00028 48 2PX 0.02155 -0.02639 -0.01461 0.00690 -0.00088 49 2PY -0.02217 -0.00276 -0.01039 0.00532 -0.00035 50 2PZ 0.02076 0.00496 -0.00636 -0.01644 0.00056 51 3S -0.02826 -0.00251 0.00737 0.01001 0.00003 52 3PX 0.00247 -0.01880 -0.00263 0.00217 -0.00069 53 3PY -0.00738 -0.00264 -0.00998 0.00395 -0.00058 54 3PZ 0.01000 -0.00215 -0.00395 -0.01003 0.00001 55 4XX 0.00003 0.00069 0.00058 0.00001 -0.00021 56 4YY 0.00075 -0.00191 -0.00082 0.00057 0.00007 57 4ZZ 0.00023 0.00086 0.00054 -0.00056 0.00013 58 4XY -0.00010 -0.00052 -0.00085 -0.00072 0.00013 59 4XZ -0.00208 -0.00025 0.00051 0.00026 0.00000 60 4YZ 0.00046 -0.00018 -0.00053 -0.00006 0.00001 61 5 C 1S 0.00759 0.00815 -0.00399 0.00035 -0.00107 62 2S -0.01090 -0.01718 0.00432 -0.00081 0.00173 63 2PX 0.02076 0.02814 0.01277 -0.01660 -0.00367 64 2PY -0.02418 -0.02319 0.01034 0.00215 0.00392 65 2PZ -0.03299 -0.01666 -0.01160 -0.00449 -0.00069 66 3S -0.00924 -0.02367 0.01516 -0.00943 0.00211 67 3PX 0.01195 0.01425 0.00130 -0.01024 -0.00155 68 3PY -0.01760 -0.01651 0.01184 0.00005 0.00147 69 3PZ -0.01090 -0.00428 -0.01116 -0.00119 -0.00022 70 4XX 0.00169 0.00293 -0.00029 -0.00140 0.00002 71 4YY -0.00158 -0.00197 -0.00035 0.00107 0.00024 72 4ZZ 0.00058 0.00041 0.00041 0.00001 -0.00029 73 4XY -0.00265 -0.00167 0.00014 0.00091 -0.00029 74 4XZ -0.00362 -0.00276 0.00018 0.00035 -0.00007 75 4YZ 0.00178 0.00261 0.00046 -0.00105 0.00002 76 6 C 1S 0.00549 -0.00898 0.00131 0.00724 -0.00457 77 2S 0.00875 0.02969 -0.00332 -0.02098 0.00799 78 2PX -0.11651 -0.10225 -0.00062 0.06921 0.00013 79 2PY -0.02174 0.01424 0.00994 0.00060 0.00040 80 2PZ 0.07745 0.07356 0.00381 -0.03757 0.00920 81 3S -0.00751 0.02908 -0.01100 -0.02435 0.00838 82 3PX -0.02908 -0.04395 -0.00638 0.03372 -0.00066 83 3PY -0.01101 0.00637 0.00521 -0.00220 0.00060 84 3PZ 0.02436 0.03373 0.00220 -0.01768 0.00448 85 4XX 0.00838 0.00066 0.00060 -0.00448 0.00000 86 4YY -0.00464 -0.00331 0.00008 0.00148 0.00013 87 4ZZ -0.00172 -0.00026 -0.00019 0.00483 -0.00072 88 4XY -0.00082 0.00018 -0.00440 0.00023 0.00000 89 4XZ -0.00897 -0.00499 -0.00011 0.00044 -0.00001 90 4YZ -0.00004 0.00073 0.00196 0.00014 -0.00003 91 7 H 1S 0.04251 -0.01483 -0.02335 -0.01192 0.00084 92 2S 0.04710 -0.01643 -0.03399 -0.01544 0.00121 93 3PX 0.00065 -0.00023 -0.00062 -0.00038 0.00006 94 3PY 0.00017 -0.00002 0.00044 -0.00002 -0.00004 95 3PZ -0.00033 0.00051 0.00035 0.00005 -0.00005 96 8 H 1S -0.03596 0.01003 0.01340 -0.00126 0.00476 97 2S -0.03418 0.01775 0.02207 -0.00601 0.00470 98 3PX 0.00040 -0.00099 -0.00093 0.00003 -0.00004 99 3PY 0.00101 -0.00127 -0.00178 -0.00003 0.00005 100 3PZ 0.00165 -0.00085 -0.00088 0.00004 -0.00017 101 9 H 1S -0.02664 0.02257 0.00809 0.00507 0.00284 102 2S -0.02451 0.02978 0.00914 0.01579 0.00188 103 3PX 0.00065 -0.00065 -0.00084 -0.00054 -0.00006 104 3PY 0.00195 -0.00164 -0.00165 -0.00106 0.00000 105 3PZ -0.00056 0.00014 -0.00027 -0.00041 0.00018 106 10 H 1S -0.03533 -0.02098 -0.00386 0.01792 -0.00360 107 2S -0.03807 -0.02031 -0.00118 0.03361 -0.00559 108 3PX -0.00202 -0.00190 -0.00003 0.00179 -0.00004 109 3PY -0.00038 0.00010 -0.00009 -0.00003 0.00000 110 3PZ -0.00036 0.00032 -0.00016 -0.00063 0.00011 111 11 H 1S 0.09069 0.02472 -0.00512 0.10932 -0.00832 112 2S 0.02027 0.02295 -0.00563 0.10350 -0.00704 113 3PX -0.00147 0.00294 -0.00002 -0.00114 0.00023 114 3PY -0.00026 -0.00004 0.00318 0.00006 -0.00002 115 3PZ -0.00879 -0.00116 0.00008 -0.00261 0.00031 116 12 H 1S 0.00407 0.00837 0.00037 -0.00958 0.00083 117 2S 0.00923 0.01214 -0.00020 -0.00734 0.00110 118 3PX 0.00026 -0.00050 -0.00028 -0.00005 0.00000 119 3PY -0.00034 0.00002 -0.00037 0.00048 -0.00003 120 3PZ 0.00040 -0.00027 -0.00014 0.00027 -0.00003 121 13 H 1S 0.00740 -0.00923 0.00402 0.00441 -0.00032 122 2S 0.01252 -0.00880 -0.00034 0.00439 -0.00066 123 3PX 0.00030 -0.00002 -0.00027 0.00014 -0.00005 124 3PY -0.00002 -0.00025 0.00000 0.00015 -0.00002 125 3PZ 0.00034 0.00001 0.00002 -0.00024 0.00000 126 14 H 1S 0.03154 0.02584 0.00959 -0.00864 -0.00053 127 2S 0.03702 0.03813 0.00423 -0.00909 -0.00024 128 3PX -0.00015 0.00036 -0.00012 -0.00034 -0.00003 129 3PY -0.00041 -0.00051 0.00032 0.00020 0.00002 130 3PZ 0.00038 0.00050 0.00030 -0.00045 -0.00002 131 15 H 1S -0.01947 -0.00753 0.00370 -0.00765 -0.00101 132 2S -0.02133 -0.00278 0.00486 -0.00176 -0.00187 133 3PX 0.00096 0.00093 0.00013 -0.00022 -0.00005 134 3PY -0.00029 -0.00027 0.00015 0.00029 0.00009 135 3PZ 0.00008 -0.00010 -0.00036 0.00037 -0.00002 136 16 H 1S -0.03629 -0.01019 -0.00488 0.00841 0.00431 137 2S -0.03144 -0.01910 -0.01140 0.00915 0.00213 138 3PX -0.00083 -0.00211 -0.00047 0.00078 -0.00016 139 3PY 0.00128 0.00041 -0.00002 -0.00030 -0.00026 140 3PZ 0.00153 0.00153 0.00039 -0.00083 0.00013 141 17 H 1S 0.08542 -0.05607 0.09076 -0.01993 -0.00351 142 2S 0.01759 -0.05429 0.08634 -0.01786 -0.00195 143 3PX 0.00431 0.00159 0.00261 -0.00049 -0.00005 144 3PY -0.00745 0.00255 -0.00111 0.00081 0.00021 145 3PZ 0.00123 -0.00047 0.00082 0.00313 -0.00024 146 18 H 1S -0.01298 -0.00676 0.00591 0.00542 0.00120 147 2S -0.00865 -0.00284 0.00485 0.00234 0.00173 148 3PX -0.00048 0.00024 0.00006 0.00007 0.00003 149 3PY -0.00122 0.00041 0.00096 0.00060 -0.00013 150 3PZ -0.00072 -0.00015 0.00050 0.00023 0.00000 11 12 13 14 15 11 4YY 0.00132 12 4ZZ -0.00056 0.00174 13 4XY -0.00016 0.00008 0.00116 14 4XZ 0.00016 0.00020 0.00001 0.00070 15 4YZ -0.00003 0.00004 0.00017 0.00013 0.00030 16 2 C 1S -0.00321 0.00191 -0.00480 -0.00125 -0.00205 17 2S 0.00547 -0.00453 0.00894 0.00241 0.00381 18 2PX 0.00797 -0.00552 0.00176 0.00116 0.00441 19 2PY -0.00388 -0.00507 0.00928 0.00439 0.00364 20 2PZ 0.00399 -0.00713 0.00435 -0.00642 -0.00591 21 3S 0.00577 -0.00431 0.01020 0.00242 0.00387 22 3PX 0.00349 -0.00172 0.00152 0.00069 0.00191 23 3PY -0.00071 -0.00261 0.00425 0.00232 0.00139 24 3PZ 0.00196 -0.00330 0.00228 -0.00250 -0.00258 25 4XX -0.00035 0.00016 -0.00006 -0.00023 -0.00002 26 4YY 0.00042 -0.00048 -0.00044 0.00010 -0.00003 27 4ZZ -0.00047 0.00057 -0.00014 0.00000 -0.00022 28 4XY -0.00028 -0.00042 0.00044 -0.00020 0.00000 29 4XZ -0.00051 0.00051 0.00016 0.00058 0.00038 30 4YZ 0.00012 0.00010 0.00005 0.00023 0.00009 31 3 C 1S -0.00157 -0.00017 0.00061 -0.00013 -0.00020 32 2S 0.00316 0.00045 -0.00142 0.00037 0.00029 33 2PX -0.00349 0.00037 0.00161 -0.00040 -0.00119 34 2PY 0.00824 -0.00021 -0.00292 0.00030 0.00176 35 2PZ 0.00202 -0.00010 -0.00113 0.00057 0.00071 36 3S 0.00507 -0.00062 -0.00332 0.00046 -0.00042 37 3PX -0.00166 0.00006 0.00140 -0.00082 -0.00030 38 3PY 0.00394 -0.00022 -0.00271 0.00002 0.00053 39 3PZ 0.00129 -0.00027 -0.00099 -0.00015 -0.00006 40 4XX -0.00016 0.00018 -0.00012 0.00002 -0.00008 41 4YY 0.00006 -0.00015 0.00028 0.00015 0.00029 42 4ZZ -0.00015 -0.00002 0.00008 -0.00014 -0.00021 43 4XY -0.00028 -0.00008 0.00002 -0.00006 -0.00011 44 4XZ -0.00015 0.00014 -0.00006 0.00016 0.00009 45 4YZ 0.00029 -0.00021 0.00011 -0.00009 -0.00003 46 4 C 1S -0.00068 -0.00034 0.00037 -0.00034 0.00033 47 2S 0.00050 0.00014 -0.00063 0.00057 -0.00061 48 2PX 0.00132 -0.00057 0.00132 -0.00007 0.00045 49 2PY 0.00130 -0.00085 -0.00028 0.00087 -0.00111 50 2PZ 0.00044 -0.00085 -0.00055 -0.00035 -0.00054 51 3S 0.00074 0.00023 -0.00010 0.00209 -0.00045 52 3PX 0.00191 -0.00086 0.00052 -0.00025 -0.00018 53 3PY 0.00082 -0.00054 0.00084 0.00051 -0.00052 54 3PZ 0.00057 -0.00055 -0.00072 -0.00026 0.00006 55 4XX 0.00007 0.00013 0.00013 0.00000 -0.00001 56 4YY 0.00005 -0.00010 -0.00016 0.00001 0.00013 57 4ZZ -0.00010 0.00001 0.00002 -0.00005 -0.00010 58 4XY -0.00016 0.00002 0.00007 0.00005 -0.00012 59 4XZ -0.00001 0.00005 -0.00005 0.00001 0.00000 60 4YZ -0.00013 0.00010 0.00012 0.00000 -0.00002 61 5 C 1S -0.00078 0.00061 0.00149 -0.00029 -0.00021 62 2S 0.00161 -0.00175 -0.00307 0.00081 0.00039 63 2PX -0.00145 0.00367 0.00591 -0.00059 -0.00130 64 2PY 0.00142 -0.00263 -0.00596 0.00057 0.00174 65 2PZ -0.00002 0.00099 0.00055 0.00018 -0.00068 66 3S 0.00231 -0.00304 -0.00501 0.00110 -0.00013 67 3PX -0.00044 0.00109 0.00311 -0.00057 -0.00026 68 3PY 0.00195 -0.00205 -0.00323 0.00080 0.00040 69 3PZ -0.00076 0.00100 0.00089 -0.00003 -0.00006 70 4XX -0.00022 0.00002 0.00002 -0.00021 0.00002 71 4YY 0.00015 -0.00022 0.00007 0.00006 0.00001 72 4ZZ -0.00006 0.00032 0.00017 0.00000 -0.00007 73 4XY 0.00019 0.00014 0.00015 0.00024 -0.00010 74 4XZ 0.00008 0.00016 -0.00022 -0.00004 0.00004 75 4YZ -0.00013 -0.00007 0.00017 -0.00003 -0.00002 76 6 C 1S 0.00234 0.00027 -0.00034 0.00452 0.00007 77 2S -0.00526 -0.00142 0.00046 -0.00849 -0.00006 78 2PX 0.00941 -0.00029 -0.00032 0.01011 0.00031 79 2PY 0.00035 0.00014 0.01044 0.00018 -0.00373 80 2PZ -0.00279 -0.01195 0.00035 -0.00048 0.00016 81 3S -0.00464 -0.00172 0.00083 -0.00897 0.00004 82 3PX 0.00331 0.00026 0.00018 0.00499 0.00073 83 3PY 0.00008 -0.00018 0.00440 -0.00011 -0.00196 84 3PZ -0.00148 -0.00483 0.00023 -0.00044 0.00014 85 4XX 0.00013 -0.00072 0.00000 -0.00001 0.00004 86 4YY 0.00056 -0.00036 0.00004 0.00050 -0.00002 87 4ZZ -0.00036 0.00117 -0.00006 0.00011 -0.00003 88 4XY -0.00004 0.00006 0.00087 0.00005 0.00006 89 4XZ 0.00050 0.00011 -0.00005 0.00018 0.00001 90 4YZ 0.00002 0.00003 0.00006 -0.00001 -0.00012 91 7 H 1S -0.00191 -0.00017 0.00083 0.00045 0.00004 92 2S -0.00237 -0.00063 0.00142 0.00046 0.00057 93 3PX -0.00010 0.00001 0.00006 0.00002 0.00000 94 3PY 0.00008 0.00001 -0.00007 0.00000 0.00000 95 3PZ 0.00003 0.00002 -0.00004 0.00001 0.00001 96 8 H 1S 0.00146 -0.00295 0.00319 -0.00443 -0.00402 97 2S 0.00014 -0.00227 0.00068 -0.00558 -0.00464 98 3PX 0.00025 -0.00019 0.00020 -0.00005 -0.00002 99 3PY -0.00005 -0.00006 0.00026 0.00007 0.00003 100 3PZ -0.00002 0.00002 -0.00013 0.00002 0.00002 101 9 H 1S -0.00476 0.00468 0.00220 0.00465 0.00337 102 2S -0.00672 0.00691 0.00068 0.00416 0.00247 103 3PX 0.00008 -0.00003 0.00015 0.00018 0.00021 104 3PY 0.00002 -0.00018 0.00009 0.00001 0.00001 105 3PZ -0.00004 -0.00005 0.00024 0.00006 0.00005 106 10 H 1S -0.00221 0.00887 -0.00022 -0.00371 -0.00016 107 2S -0.00236 0.01066 -0.00052 -0.00106 -0.00008 108 3PX 0.00012 0.00010 0.00000 0.00013 -0.00001 109 3PY 0.00001 -0.00001 0.00021 0.00001 -0.00006 110 3PZ -0.00017 0.00014 0.00001 -0.00033 0.00000 111 11 H 1S -0.00967 0.01214 0.00024 0.00476 0.00001 112 2S -0.00861 0.01441 0.00052 0.00468 0.00029 113 3PX -0.00019 0.00004 0.00003 -0.00018 0.00001 114 3PY 0.00007 -0.00004 -0.00033 0.00001 -0.00010 115 3PZ 0.00040 -0.00013 0.00001 -0.00009 0.00000 116 12 H 1S 0.00000 -0.00039 -0.00050 -0.00009 -0.00081 117 2S -0.00070 -0.00018 0.00022 -0.00058 -0.00105 118 3PX 0.00002 -0.00001 0.00000 0.00001 0.00001 119 3PY -0.00003 0.00005 0.00002 0.00003 -0.00003 120 3PZ -0.00002 0.00002 0.00003 -0.00001 0.00003 121 13 H 1S 0.00047 0.00021 -0.00018 -0.00018 0.00093 122 2S 0.00085 -0.00022 -0.00046 -0.00034 0.00138 123 3PX 0.00004 -0.00001 0.00003 0.00000 0.00000 124 3PY 0.00002 0.00001 0.00003 0.00000 0.00000 125 3PZ 0.00003 -0.00003 -0.00003 -0.00001 0.00000 126 14 H 1S -0.00082 0.00031 0.00204 -0.00045 -0.00034 127 2S -0.00213 0.00070 0.00310 -0.00092 -0.00044 128 3PX -0.00004 0.00004 0.00006 -0.00003 -0.00002 129 3PY 0.00003 0.00001 -0.00011 0.00004 0.00003 130 3PZ -0.00001 0.00002 0.00007 -0.00001 -0.00002 131 15 H 1S 0.00001 0.00162 0.00020 -0.00002 -0.00040 132 2S -0.00077 0.00312 0.00039 -0.00040 -0.00044 133 3PX -0.00005 0.00004 0.00011 -0.00004 -0.00001 134 3PY 0.00003 -0.00007 -0.00009 0.00004 0.00004 135 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00152 -0.00260 0.00677 0.00050 -0.00155 137 2S 0.00306 -0.00285 0.00679 0.00246 -0.00096 138 3PX 0.00019 0.00001 -0.00014 0.00023 0.00008 139 3PY 0.00000 0.00010 -0.00009 0.00008 0.00002 140 3PZ -0.00004 -0.00021 -0.00008 0.00000 0.00001 141 17 H 1S 0.00638 -0.00921 -0.01050 0.00153 -0.00324 142 2S 0.00804 -0.00796 -0.01055 0.00136 -0.00302 143 3PX -0.00013 -0.00012 -0.00023 -0.00014 -0.00011 144 3PY -0.00010 0.00040 0.00014 -0.00011 0.00003 145 3PZ -0.00010 0.00027 -0.00012 0.00019 -0.00003 146 18 H 1S -0.00024 -0.00009 0.00044 -0.00082 -0.00099 147 2S -0.00074 -0.00036 0.00071 -0.00160 -0.00161 148 3PX -0.00006 0.00000 0.00003 -0.00002 -0.00003 149 3PY 0.00012 0.00007 -0.00009 0.00001 0.00004 150 3PZ 0.00005 0.00001 -0.00001 -0.00001 -0.00001 16 17 18 19 20 16 2 C 1S 2.05155 17 2S -0.05562 0.30970 18 2PX 0.00000 0.00346 0.38869 19 2PY 0.00000 0.00000 0.00000 0.38098 20 2PZ 0.00000 0.00000 0.00000 -0.00744 0.39775 21 3S -0.18174 0.27846 0.03521 -0.00001 0.00000 22 3PX -0.00555 0.00517 0.16957 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.16597 -0.00537 24 3PZ -0.00001 0.00000 0.00000 0.00394 0.16688 25 4XX -0.01441 -0.00680 -0.00107 0.00000 0.00000 26 4YY -0.01454 -0.00704 0.01326 0.00000 0.00000 27 4ZZ -0.01353 -0.00767 -0.01313 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.01277 0.00999 29 4XZ 0.00000 0.00000 0.00001 0.01058 -0.01839 30 4YZ -0.00040 0.00020 0.01018 0.00000 0.00000 31 3 C 1S 0.01035 -0.01928 -0.03829 0.04888 0.01414 32 2S -0.01877 0.02961 0.07865 -0.09913 -0.03039 33 2PX 0.03301 -0.06935 -0.09444 0.14038 0.04599 34 2PY -0.05166 0.10395 0.14881 -0.19607 -0.05775 35 2PZ -0.01692 0.03513 0.04522 -0.06529 -0.01736 36 3S 0.00288 0.00901 0.08629 -0.10557 -0.02402 37 3PX 0.00541 -0.01794 -0.04418 0.06407 0.03071 38 3PY -0.01162 0.03178 0.05932 -0.09547 -0.02982 39 3PZ -0.00436 0.01162 0.01548 -0.03659 -0.00268 40 4XX -0.00070 0.00032 -0.00906 -0.00142 -0.00134 41 4YY -0.00321 0.00547 0.00798 0.00388 -0.00399 42 4ZZ 0.00191 -0.00453 -0.00553 0.00508 0.00712 43 4XY 0.00480 -0.00894 -0.00175 0.00928 0.00435 44 4XZ 0.00125 -0.00240 -0.00116 0.00439 -0.00643 45 4YZ -0.00205 0.00381 0.00440 -0.00364 0.00592 46 4 C 1S -0.00252 0.00487 0.00855 -0.00606 0.00348 47 2S 0.00449 -0.01075 -0.02473 0.01388 -0.00674 48 2PX -0.01019 0.02646 0.03843 -0.02719 0.00697 49 2PY 0.00561 -0.01066 -0.01102 0.01559 0.00334 50 2PZ 0.00076 -0.00043 0.01255 -0.00378 -0.00230 51 3S 0.00761 -0.01093 -0.02079 0.02423 -0.03310 52 3PX -0.00816 0.01719 0.02810 -0.02319 0.01666 53 3PY 0.00399 -0.00432 0.01280 0.01031 0.01155 54 3PZ 0.00034 -0.00082 0.01659 -0.00218 -0.00451 55 4XX -0.00107 0.00173 0.00368 -0.00393 -0.00069 56 4YY -0.00078 0.00161 0.00146 -0.00142 -0.00001 57 4ZZ 0.00061 -0.00176 -0.00368 0.00264 0.00099 58 4XY 0.00149 -0.00307 -0.00591 0.00595 0.00055 59 4XZ 0.00029 -0.00081 -0.00059 0.00056 -0.00019 60 4YZ 0.00021 -0.00040 -0.00130 0.00175 0.00069 61 5 C 1S -0.00126 0.00293 0.00571 0.00001 0.00000 62 2S 0.00293 -0.00315 -0.00798 -0.00002 -0.00001 63 2PX -0.00571 0.00798 0.02186 0.00002 0.00000 64 2PY 0.00002 -0.00004 -0.00005 -0.01271 -0.00256 65 2PZ 0.00001 -0.00001 -0.00003 0.00256 0.00402 66 3S 0.00250 -0.01095 -0.03857 -0.00007 -0.00001 67 3PX -0.00256 0.00802 0.02836 0.00001 -0.00002 68 3PY 0.00002 -0.00003 -0.00007 -0.00729 0.00425 69 3PZ 0.00001 0.00000 -0.00003 0.00777 -0.00178 70 4XX 0.00012 -0.00047 -0.00086 0.00000 0.00000 71 4YY -0.00024 0.00119 0.00130 0.00000 0.00000 72 4ZZ 0.00017 -0.00006 0.00019 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00171 -0.00030 74 4XZ 0.00000 0.00000 0.00000 -0.00093 0.00030 75 4YZ -0.00011 0.00007 -0.00019 0.00000 0.00000 76 6 C 1S -0.00252 0.00486 0.00856 0.00605 -0.00347 77 2S 0.00449 -0.01074 -0.02474 -0.01387 0.00672 78 2PX -0.01019 0.02645 0.03847 0.02720 -0.00693 79 2PY -0.00561 0.01066 0.01104 0.01560 0.00335 80 2PZ -0.00076 0.00044 -0.01252 -0.00375 -0.00229 81 3S 0.00760 -0.01090 -0.02079 -0.02421 0.03307 82 3PX -0.00816 0.01719 0.02817 0.02319 -0.01664 83 3PY -0.00399 0.00431 -0.01276 0.01032 0.01159 84 3PZ -0.00036 0.00082 -0.01661 -0.00211 -0.00449 85 4XX -0.00107 0.00173 0.00368 0.00393 0.00069 86 4YY -0.00078 0.00161 0.00145 0.00142 0.00001 87 4ZZ 0.00061 -0.00175 -0.00368 -0.00263 -0.00099 88 4XY -0.00149 0.00307 0.00591 0.00595 0.00056 89 4XZ -0.00030 0.00081 0.00060 0.00058 -0.00018 90 4YZ 0.00021 -0.00039 -0.00129 -0.00174 -0.00069 91 7 H 1S 0.00861 -0.01904 -0.00309 0.03411 -0.00189 92 2S 0.01027 -0.02034 -0.00748 0.06661 -0.00235 93 3PX 0.00059 -0.00125 -0.00127 0.00331 0.00007 94 3PY -0.00060 0.00111 0.00198 -0.00430 -0.00080 95 3PZ -0.00032 0.00062 0.00063 -0.00157 -0.00056 96 8 H 1S -0.05435 0.10499 -0.15294 -0.06469 0.20830 97 2S -0.01105 0.03026 -0.14446 -0.06466 0.19861 98 3PX -0.00315 0.00593 0.00210 -0.00213 0.00672 99 3PY -0.00134 0.00229 -0.00210 0.00623 0.00237 100 3PZ 0.00435 -0.00749 0.00679 0.00237 -0.00072 101 9 H 1S -0.05435 0.10500 -0.15291 0.06472 -0.20832 102 2S -0.01106 0.03028 -0.14441 0.06469 -0.19862 103 3PX -0.00315 0.00593 0.00210 0.00213 -0.00672 104 3PY 0.00134 -0.00229 0.00210 0.00623 0.00237 105 3PZ -0.00435 0.00749 -0.00679 0.00237 -0.00072 106 10 H 1S 0.00490 -0.01081 -0.01430 -0.01278 0.00060 107 2S 0.00557 -0.01175 -0.02354 -0.01436 -0.01599 108 3PX 0.00009 0.00009 0.00064 0.00005 0.00058 109 3PY -0.00006 0.00023 0.00073 0.00058 0.00010 110 3PZ 0.00025 -0.00045 -0.00070 -0.00040 0.00005 111 11 H 1S 0.00777 -0.02023 -0.01490 -0.01682 -0.02894 112 2S 0.01113 -0.02454 -0.03888 -0.02582 -0.05845 113 3PX 0.00045 -0.00099 -0.00206 -0.00209 -0.00167 114 3PY 0.00067 -0.00144 -0.00257 -0.00370 -0.00227 115 3PZ 0.00005 0.00000 -0.00111 -0.00115 -0.00025 116 12 H 1S 0.00492 -0.01085 -0.01433 0.01283 -0.00061 117 2S 0.00559 -0.01179 -0.02360 0.01447 0.01598 118 3PX 0.00009 0.00008 0.00064 -0.00005 -0.00058 119 3PY 0.00006 -0.00023 -0.00073 0.00058 0.00010 120 3PZ -0.00025 0.00045 0.00070 -0.00040 0.00005 121 13 H 1S -0.00794 0.01732 0.02371 -0.02721 -0.00389 122 2S -0.00965 0.02284 0.04854 -0.04074 0.00033 123 3PX -0.00033 0.00058 0.00122 -0.00108 -0.00011 124 3PY -0.00004 0.00018 0.00023 -0.00024 -0.00014 125 3PZ -0.00009 0.00022 0.00077 -0.00073 -0.00013 126 14 H 1S -0.00034 -0.00020 0.00152 0.00234 -0.00195 127 2S 0.00012 -0.00236 -0.00420 0.00689 -0.00101 128 3PX -0.00015 0.00008 0.00015 -0.00013 -0.00002 129 3PY 0.00003 -0.00010 -0.00003 -0.00009 -0.00025 130 3PZ -0.00009 0.00001 0.00009 0.00006 0.00000 131 15 H 1S -0.00033 -0.00021 0.00149 -0.00233 0.00194 132 2S 0.00012 -0.00238 -0.00423 -0.00683 0.00103 133 3PX -0.00015 0.00008 0.00015 0.00013 0.00002 134 3PY -0.00003 0.00010 0.00003 -0.00009 -0.00025 135 3PZ 0.00009 -0.00001 -0.00008 0.00006 0.00001 136 16 H 1S -0.00795 0.01733 0.02373 0.02721 0.00390 137 2S -0.00966 0.02285 0.04855 0.04073 -0.00032 138 3PX -0.00033 0.00058 0.00122 0.00108 0.00011 139 3PY 0.00003 -0.00018 -0.00023 -0.00024 -0.00014 140 3PZ 0.00009 -0.00023 -0.00078 -0.00073 -0.00013 141 17 H 1S 0.00861 -0.01904 -0.00311 -0.03410 0.00190 142 2S 0.01027 -0.02035 -0.00752 -0.06659 0.00236 143 3PX 0.00059 -0.00125 -0.00127 -0.00331 -0.00007 144 3PY 0.00060 -0.00111 -0.00198 -0.00430 -0.00080 145 3PZ 0.00032 -0.00063 -0.00063 -0.00157 -0.00056 146 18 H 1S 0.00777 -0.02023 -0.01492 0.01680 0.02893 147 2S 0.01113 -0.02454 -0.03892 0.02582 0.05844 148 3PX 0.00045 -0.00099 -0.00206 0.00209 0.00166 149 3PY -0.00067 0.00144 0.00257 -0.00370 -0.00227 150 3PZ -0.00005 0.00000 0.00111 -0.00115 -0.00025 21 22 23 24 25 21 3S 0.27824 22 3PX 0.02310 0.07625 23 3PY 0.00000 0.00000 0.07696 24 3PZ 0.00000 0.00000 0.00314 0.07153 25 4XX -0.00496 -0.00062 0.00000 0.00000 0.00058 26 4YY -0.00569 0.00523 0.00000 0.00000 -0.00007 27 4ZZ -0.00654 -0.00542 0.00000 0.00000 0.00031 28 4XY 0.00000 0.00000 0.00463 0.00409 0.00000 29 4XZ 0.00000 0.00000 0.00449 -0.00758 0.00000 30 4YZ 0.00070 0.00460 0.00000 0.00000 -0.00015 31 3 C 1S 0.00702 -0.00834 0.00898 0.00285 -0.00026 32 2S 0.00932 0.02679 -0.02628 -0.00826 -0.00005 33 2PX -0.06107 -0.04271 0.07284 0.02512 0.00840 34 2PY 0.12327 0.07165 -0.08183 -0.02664 0.00064 35 2PZ 0.03502 0.01295 -0.03140 -0.00996 0.00061 36 3S -0.01000 0.02952 -0.02829 -0.00538 -0.00019 37 3PX -0.01458 -0.01952 0.03117 0.01435 0.00364 38 3PY 0.03726 0.02746 -0.03950 -0.01363 0.00020 39 3PZ 0.01110 0.00394 -0.01680 -0.00223 0.00032 40 4XX 0.00046 -0.00416 -0.00109 -0.00086 0.00013 41 4YY 0.00578 0.00350 0.00071 -0.00196 -0.00035 42 4ZZ -0.00431 -0.00172 0.00261 0.00330 0.00016 43 4XY -0.01020 -0.00152 0.00426 0.00228 0.00006 44 4XZ -0.00241 -0.00068 0.00232 -0.00251 0.00023 45 4YZ 0.00386 0.00191 -0.00139 0.00258 -0.00002 46 4 C 1S 0.00493 0.00479 -0.00628 0.00135 -0.00109 47 2S -0.01530 -0.01470 0.01047 -0.00203 0.00188 48 2PX 0.04373 0.02137 -0.03114 -0.00504 -0.00595 49 2PY -0.04573 -0.01683 0.02249 0.01477 0.00081 50 2PZ -0.01743 0.01378 0.00174 0.00210 -0.00292 51 3S -0.00927 -0.01194 0.01762 -0.01094 0.00170 52 3PX 0.02367 0.01421 -0.01649 0.00427 -0.00293 53 3PY -0.01514 0.00132 0.01181 0.01114 0.00029 54 3PZ -0.00943 0.01025 -0.00006 -0.00121 -0.00140 55 4XX 0.00212 0.00156 -0.00148 -0.00022 0.00002 56 4YY 0.00231 0.00044 -0.00195 -0.00076 -0.00022 57 4ZZ -0.00305 -0.00109 0.00206 0.00100 0.00002 58 4XY -0.00501 -0.00311 0.00322 0.00089 0.00002 59 4XZ -0.00110 -0.00057 0.00079 0.00002 0.00021 60 4YZ 0.00012 -0.00026 0.00041 0.00006 -0.00002 61 5 C 1S 0.00250 0.00256 0.00001 0.00001 0.00012 62 2S -0.01095 -0.00802 -0.00002 -0.00001 -0.00047 63 2PX 0.03857 0.02836 0.00001 0.00002 0.00086 64 2PY -0.00008 -0.00002 -0.00729 -0.00777 0.00000 65 2PZ -0.00011 -0.00005 -0.00425 -0.00178 0.00000 66 3S -0.02780 -0.02454 -0.00004 -0.00001 -0.00113 67 3PX 0.02454 0.02058 0.00000 0.00000 0.00062 68 3PY -0.00007 -0.00003 -0.00147 -0.00030 0.00000 69 3PZ -0.00005 -0.00003 0.00030 -0.00226 0.00000 70 4XX -0.00113 -0.00062 0.00000 0.00000 0.00027 71 4YY 0.00227 0.00041 0.00000 0.00000 -0.00019 72 4ZZ 0.00021 0.00090 0.00000 0.00000 -0.00003 73 4XY 0.00000 0.00000 0.00131 0.00025 0.00000 74 4XZ 0.00000 0.00000 -0.00106 -0.00050 0.00000 75 4YZ 0.00136 0.00012 0.00000 0.00000 0.00018 76 6 C 1S 0.00492 0.00479 0.00628 -0.00135 -0.00109 77 2S -0.01527 -0.01470 -0.01046 0.00202 0.00188 78 2PX 0.04372 0.02141 0.03116 0.00503 -0.00595 79 2PY 0.04568 0.01683 0.02250 0.01479 -0.00081 80 2PZ 0.01756 -0.01374 0.00179 0.00211 0.00291 81 3S -0.00920 -0.01194 -0.01762 0.01092 0.00170 82 3PX 0.02369 0.01425 0.01651 -0.00427 -0.00293 83 3PY 0.01511 -0.00131 0.01183 0.01117 -0.00029 84 3PZ 0.00946 -0.01025 -0.00002 -0.00119 0.00140 85 4XX 0.00212 0.00156 0.00148 0.00022 0.00003 86 4YY 0.00231 0.00044 0.00195 0.00076 -0.00022 87 4ZZ -0.00305 -0.00109 -0.00205 -0.00100 0.00002 88 4XY 0.00501 0.00311 0.00323 0.00089 -0.00002 89 4XZ 0.00110 0.00057 0.00080 0.00003 -0.00021 90 4YZ 0.00014 -0.00026 -0.00040 -0.00005 -0.00002 91 7 H 1S -0.04064 -0.00919 0.01488 0.00052 -0.00316 92 2S -0.03714 -0.01020 0.02525 -0.00038 -0.00295 93 3PX -0.00177 -0.00077 0.00177 0.00019 0.00006 94 3PY 0.00018 0.00057 -0.00164 -0.00031 -0.00013 95 3PZ 0.00095 0.00025 -0.00082 -0.00034 0.00005 96 8 H 1S 0.08452 -0.06526 -0.02923 0.08622 -0.00117 97 2S 0.01490 -0.06234 -0.02931 0.08192 0.00061 98 3PX 0.00558 0.00101 -0.00096 0.00278 -0.00014 99 3PY 0.00199 -0.00083 0.00275 0.00112 -0.00003 100 3PZ -0.00632 0.00290 0.00104 -0.00026 0.00011 101 9 H 1S 0.08453 -0.06525 0.02923 -0.08622 -0.00117 102 2S 0.01492 -0.06232 0.02932 -0.08192 0.00061 103 3PX 0.00558 0.00101 0.00096 -0.00278 -0.00014 104 3PY -0.00199 0.00083 0.00275 0.00112 0.00003 105 3PZ 0.00632 -0.00290 0.00104 -0.00026 -0.00011 106 10 H 1S -0.02647 -0.00248 -0.01319 -0.00404 -0.00024 107 2S -0.02599 -0.00518 -0.01358 -0.01151 -0.00029 108 3PX 0.00025 0.00038 0.00029 0.00036 -0.00010 109 3PY 0.00096 0.00052 0.00051 0.00029 -0.00002 110 3PZ -0.00095 -0.00032 -0.00048 -0.00010 0.00005 111 11 H 1S -0.02773 -0.00432 -0.01757 -0.01655 0.00071 112 2S -0.02926 -0.01230 -0.01780 -0.02792 0.00075 113 3PX -0.00068 -0.00092 -0.00097 -0.00074 0.00015 114 3PY -0.00182 -0.00129 -0.00160 -0.00104 -0.00002 115 3PZ 0.00062 -0.00032 0.00016 0.00012 -0.00004 116 12 H 1S -0.02649 -0.00248 0.01323 0.00406 -0.00024 117 2S -0.02599 -0.00519 0.01364 0.01153 -0.00029 118 3PX 0.00025 0.00038 -0.00029 -0.00036 -0.00010 119 3PY -0.00096 -0.00052 0.00051 0.00029 0.00002 120 3PZ 0.00095 0.00033 -0.00048 -0.00010 -0.00005 121 13 H 1S 0.04357 0.01567 -0.02655 -0.01270 -0.00151 122 2S 0.04920 0.02624 -0.03333 -0.01128 -0.00179 123 3PX 0.00030 0.00050 -0.00045 0.00010 -0.00008 124 3PY 0.00076 0.00015 -0.00040 -0.00026 -0.00003 125 3PZ 0.00014 0.00053 -0.00035 -0.00009 -0.00007 126 14 H 1S 0.00749 0.00603 0.00480 0.00276 0.00059 127 2S 0.00495 0.00407 0.00741 0.00385 0.00117 128 3PX 0.00033 0.00021 -0.00015 -0.00010 0.00003 129 3PY -0.00020 0.00007 0.00001 -0.00018 -0.00001 130 3PZ 0.00042 0.00024 0.00005 0.00006 0.00003 131 15 H 1S 0.00740 0.00601 -0.00478 -0.00274 0.00059 132 2S 0.00484 0.00405 -0.00737 -0.00381 0.00118 133 3PX 0.00033 0.00021 0.00015 0.00010 0.00003 134 3PY 0.00020 -0.00007 0.00001 -0.00018 0.00001 135 3PZ -0.00042 -0.00024 0.00005 0.00006 -0.00003 136 16 H 1S 0.04359 0.01567 0.02657 0.01271 -0.00151 137 2S 0.04922 0.02624 0.03335 0.01128 -0.00179 138 3PX 0.00030 0.00050 0.00045 -0.00010 -0.00008 139 3PY -0.00076 -0.00015 -0.00040 -0.00026 0.00003 140 3PZ -0.00014 -0.00054 -0.00035 -0.00009 0.00007 141 17 H 1S -0.04066 -0.00919 -0.01487 -0.00052 -0.00316 142 2S -0.03718 -0.01022 -0.02523 0.00039 -0.00295 143 3PX -0.00177 -0.00077 -0.00177 -0.00019 0.00006 144 3PY -0.00018 -0.00057 -0.00164 -0.00031 0.00013 145 3PZ -0.00095 -0.00025 -0.00082 -0.00034 -0.00005 146 18 H 1S -0.02775 -0.00433 0.01757 0.01654 0.00072 147 2S -0.02926 -0.01231 0.01779 0.02792 0.00076 148 3PX -0.00068 -0.00092 0.00097 0.00074 0.00015 149 3PY 0.00182 0.00129 -0.00160 -0.00104 0.00002 150 3PZ -0.00063 0.00032 0.00016 0.00012 0.00004 26 27 28 29 30 26 4YY 0.00136 27 4ZZ -0.00033 0.00089 28 4XY 0.00000 0.00000 0.00097 29 4XZ 0.00000 0.00000 -0.00014 0.00144 30 4YZ 0.00039 -0.00019 0.00000 0.00000 0.00056 31 3 C 1S -0.00367 0.00190 0.00446 0.00137 -0.00215 32 2S 0.00602 -0.00436 -0.00843 -0.00239 0.00395 33 2PX -0.00876 0.00498 0.00114 0.00073 -0.00469 34 2PY -0.00394 -0.00511 -0.00909 -0.00487 0.00381 35 2PZ 0.00337 -0.00702 -0.00480 0.00630 -0.00574 36 3S 0.00700 -0.00450 -0.00892 -0.00325 0.00366 37 3PX -0.00431 0.00194 0.00114 -0.00035 -0.00232 38 3PY -0.00106 -0.00198 -0.00450 -0.00236 0.00148 39 3PZ 0.00154 -0.00295 -0.00233 0.00196 -0.00273 40 4XX -0.00039 0.00022 -0.00012 0.00021 -0.00044 41 4YY 0.00042 -0.00047 0.00028 0.00051 0.00012 42 4ZZ -0.00048 0.00057 0.00042 -0.00051 0.00010 43 4XY 0.00044 0.00014 0.00044 0.00016 -0.00005 44 4XZ -0.00010 0.00000 -0.00020 0.00058 -0.00023 45 4YZ -0.00003 -0.00022 0.00000 -0.00038 0.00009 46 4 C 1S 0.00034 -0.00041 0.00091 -0.00074 0.00081 47 2S -0.00123 0.00050 -0.00192 0.00162 -0.00185 48 2PX 0.00314 0.00013 0.00499 -0.00301 0.00466 49 2PY 0.00008 -0.00003 -0.00106 0.00112 -0.00042 50 2PZ 0.00086 0.00105 0.00229 -0.00049 0.00164 51 3S -0.00158 0.00057 -0.00266 0.00363 -0.00177 52 3PX 0.00196 -0.00040 0.00167 -0.00277 0.00260 53 3PY 0.00035 -0.00041 -0.00014 0.00018 0.00045 54 3PZ 0.00107 0.00001 0.00091 -0.00035 0.00105 55 4XX 0.00024 -0.00029 -0.00029 0.00007 -0.00002 56 4YY 0.00015 -0.00006 0.00019 -0.00008 0.00013 57 4ZZ -0.00022 0.00032 0.00014 -0.00016 0.00007 58 4XY 0.00007 0.00017 0.00015 0.00022 -0.00017 59 4XZ -0.00006 0.00000 -0.00024 -0.00004 -0.00003 60 4YZ -0.00001 0.00007 0.00010 0.00004 -0.00002 61 5 C 1S -0.00024 0.00017 0.00000 0.00000 0.00011 62 2S 0.00119 -0.00006 0.00000 0.00000 -0.00007 63 2PX -0.00130 -0.00019 0.00000 0.00000 -0.00019 64 2PY 0.00000 0.00000 -0.00171 -0.00093 0.00000 65 2PZ 0.00000 0.00000 -0.00030 -0.00030 0.00000 66 3S 0.00227 0.00021 0.00000 0.00000 -0.00136 67 3PX -0.00041 -0.00090 0.00000 0.00000 0.00012 68 3PY 0.00000 0.00000 -0.00131 -0.00106 0.00000 69 3PZ 0.00000 0.00000 0.00025 0.00050 0.00000 70 4XX -0.00019 -0.00003 0.00000 0.00000 -0.00018 71 4YY 0.00014 -0.00005 0.00000 0.00000 0.00012 72 4ZZ -0.00005 0.00006 0.00000 0.00000 0.00004 73 4XY 0.00000 0.00000 -0.00016 0.00012 0.00000 74 4XZ 0.00000 0.00000 -0.00012 -0.00011 0.00000 75 4YZ -0.00012 -0.00004 0.00000 0.00000 -0.00010 76 6 C 1S 0.00035 -0.00041 -0.00091 0.00074 0.00080 77 2S -0.00123 0.00050 0.00192 -0.00162 -0.00185 78 2PX 0.00314 0.00013 -0.00499 0.00300 0.00466 79 2PY -0.00008 0.00004 -0.00106 0.00112 0.00042 80 2PZ -0.00086 -0.00105 0.00229 -0.00048 -0.00164 81 3S -0.00158 0.00057 0.00265 -0.00363 -0.00177 82 3PX 0.00197 -0.00040 -0.00167 0.00276 0.00260 83 3PY -0.00035 0.00041 -0.00014 0.00017 -0.00045 84 3PZ -0.00107 -0.00001 0.00091 -0.00035 -0.00105 85 4XX 0.00024 -0.00029 0.00029 -0.00007 -0.00002 86 4YY 0.00015 -0.00006 -0.00019 0.00008 0.00013 87 4ZZ -0.00022 0.00032 -0.00014 0.00016 0.00007 88 4XY -0.00007 -0.00017 0.00015 0.00022 0.00017 89 4XZ 0.00006 0.00000 -0.00024 -0.00004 0.00003 90 4YZ -0.00001 0.00007 -0.00010 -0.00004 -0.00002 91 7 H 1S 0.00826 -0.00182 0.00146 0.00313 0.00050 92 2S 0.00674 -0.00139 0.00353 0.00415 -0.00022 93 3PX 0.00009 0.00001 0.00001 0.00011 -0.00004 94 3PY 0.00033 -0.00016 -0.00021 -0.00005 0.00011 95 3PZ -0.00003 -0.00010 -0.00010 0.00011 -0.00013 96 8 H 1S -0.00796 0.00289 0.00339 -0.01205 -0.00410 97 2S -0.00663 0.00431 0.00340 -0.01242 -0.00393 98 3PX -0.00003 -0.00020 0.00010 -0.00035 0.00007 99 3PY -0.00015 0.00005 0.00025 0.00006 -0.00002 100 3PZ 0.00038 -0.00005 0.00006 0.00010 0.00019 101 9 H 1S -0.00796 0.00289 -0.00339 0.01205 -0.00410 102 2S -0.00663 0.00431 -0.00340 0.01241 -0.00393 103 3PX -0.00003 -0.00020 -0.00010 0.00035 0.00007 104 3PY 0.00015 -0.00005 0.00025 0.00006 0.00002 105 3PZ -0.00038 0.00005 0.00006 0.00010 -0.00019 106 10 H 1S -0.00089 0.00152 -0.00052 -0.00026 -0.00005 107 2S -0.00155 0.00233 -0.00154 0.00110 0.00043 108 3PX 0.00006 0.00003 -0.00008 0.00003 0.00010 109 3PY 0.00003 -0.00003 -0.00001 0.00005 0.00001 110 3PZ -0.00004 0.00002 0.00005 -0.00005 -0.00007 111 11 H 1S -0.00147 0.00380 -0.00055 0.00625 0.00450 112 2S -0.00319 0.00482 -0.00266 0.00686 0.00309 113 3PX -0.00018 0.00007 -0.00004 -0.00002 -0.00014 114 3PY 0.00008 0.00007 -0.00020 -0.00003 -0.00007 115 3PZ -0.00008 0.00000 -0.00017 -0.00018 -0.00019 116 12 H 1S -0.00089 0.00152 0.00051 0.00026 -0.00006 117 2S -0.00155 0.00233 0.00154 -0.00109 0.00043 118 3PX 0.00006 0.00003 0.00008 -0.00003 0.00010 119 3PY -0.00003 0.00003 -0.00001 0.00005 -0.00001 120 3PZ 0.00004 -0.00002 0.00005 -0.00005 0.00007 121 13 H 1S 0.00069 -0.00053 0.00074 -0.00123 0.00127 122 2S 0.00135 -0.00146 0.00081 -0.00185 0.00203 123 3PX 0.00006 -0.00003 0.00003 -0.00003 0.00008 124 3PY 0.00002 0.00000 0.00002 -0.00001 0.00002 125 3PZ 0.00003 0.00001 0.00003 -0.00003 0.00005 126 14 H 1S -0.00043 0.00002 0.00070 0.00039 -0.00039 127 2S -0.00140 0.00048 0.00109 0.00048 -0.00051 128 3PX -0.00004 -0.00001 -0.00001 0.00000 -0.00002 129 3PY 0.00000 0.00001 -0.00005 0.00001 0.00000 130 3PZ -0.00001 -0.00001 0.00001 0.00000 -0.00002 131 15 H 1S -0.00044 0.00002 -0.00070 -0.00038 -0.00039 132 2S -0.00140 0.00048 -0.00109 -0.00048 -0.00051 133 3PX -0.00004 -0.00001 0.00001 0.00000 -0.00002 134 3PY 0.00000 -0.00001 -0.00005 0.00001 0.00000 135 3PZ 0.00001 0.00001 0.00001 0.00000 0.00002 136 16 H 1S 0.00070 -0.00053 -0.00073 0.00122 0.00127 137 2S 0.00136 -0.00146 -0.00081 0.00184 0.00203 138 3PX 0.00006 -0.00003 -0.00003 0.00003 0.00008 139 3PY -0.00002 0.00000 0.00002 -0.00001 -0.00002 140 3PZ -0.00003 -0.00001 0.00003 -0.00003 -0.00005 141 17 H 1S 0.00826 -0.00182 -0.00145 -0.00313 0.00049 142 2S 0.00673 -0.00139 -0.00353 -0.00415 -0.00022 143 3PX 0.00009 0.00001 -0.00001 -0.00011 -0.00004 144 3PY -0.00033 0.00016 -0.00021 -0.00005 -0.00011 145 3PZ 0.00003 0.00010 -0.00010 0.00011 0.00013 146 18 H 1S -0.00148 0.00380 0.00054 -0.00625 0.00450 147 2S -0.00320 0.00482 0.00266 -0.00686 0.00308 148 3PX -0.00018 0.00007 0.00004 0.00002 -0.00014 149 3PY -0.00008 -0.00007 -0.00020 -0.00003 0.00007 150 3PZ 0.00008 0.00000 -0.00018 -0.00018 0.00019 31 32 33 34 35 31 3 C 1S 2.05173 32 2S -0.05494 0.30880 33 2PX -0.00002 0.00074 0.38672 34 2PY 0.00026 0.00155 0.00683 0.38976 35 2PZ -0.00014 0.00344 -0.00311 -0.00481 0.39319 36 3S -0.18515 0.27829 0.00894 0.02233 0.01234 37 3PX -0.00267 0.00097 0.16694 -0.00277 -0.00363 38 3PY -0.00611 0.00370 -0.00357 0.16495 -0.00170 39 3PZ -0.00352 0.00400 0.00250 0.00227 0.16857 40 4XX -0.01430 -0.00715 0.00644 0.00031 0.00972 41 4YY -0.01412 -0.00686 -0.01476 -0.00327 0.00763 42 4ZZ -0.01365 -0.00774 0.00773 0.00223 -0.01870 43 4XY 0.00031 0.00018 -0.00078 -0.01666 -0.00010 44 4XZ -0.00030 0.00016 0.00941 -0.00073 0.00893 45 4YZ -0.00046 0.00046 -0.00037 0.00676 0.00092 46 4 C 1S 0.01062 -0.01946 -0.05492 -0.00230 -0.03330 47 2S -0.01946 0.03021 0.11122 0.00257 0.06860 48 2PX 0.05492 -0.11122 -0.23537 0.00198 -0.14461 49 2PY -0.00230 0.00254 -0.00202 0.01118 0.00097 50 2PZ 0.03330 -0.06859 -0.14460 -0.00098 -0.07886 51 3S 0.00548 0.00874 0.11640 0.02163 0.07762 52 3PX 0.00897 -0.02967 -0.10213 0.01428 -0.07364 53 3PY -0.00130 0.00329 -0.00071 0.00993 -0.00377 54 3PZ 0.00725 -0.02100 -0.06925 -0.00058 -0.03768 55 4XX -0.00456 0.00798 -0.00015 -0.00040 0.00919 56 4YY 0.00234 -0.00526 -0.00941 -0.00034 -0.00280 57 4ZZ 0.00026 -0.00140 0.00031 -0.00014 -0.01195 58 4XY -0.00034 0.00046 0.00032 -0.01043 0.00035 59 4XZ -0.00453 0.00850 0.01011 0.00018 0.00051 60 4YZ -0.00007 0.00006 0.00031 -0.00374 -0.00016 61 5 C 1S -0.00252 0.00449 0.01019 0.00560 -0.00077 62 2S 0.00487 -0.01075 -0.02647 -0.01066 0.00045 63 2PX -0.00856 0.02474 0.03844 0.01102 0.01254 64 2PY -0.00606 0.01388 0.02719 0.01557 0.00375 65 2PZ -0.00348 0.00673 0.00695 -0.00335 -0.00233 66 3S 0.00494 -0.01528 -0.04373 -0.04564 0.01751 67 3PX -0.00479 0.01469 0.02136 0.01680 0.01380 68 3PY -0.00629 0.01046 0.03114 0.02244 -0.00179 69 3PZ -0.00135 0.00202 -0.00507 -0.01480 0.00208 70 4XX -0.00110 0.00188 0.00596 0.00081 0.00292 71 4YY 0.00034 -0.00123 -0.00314 0.00008 -0.00085 72 4ZZ -0.00041 0.00049 -0.00014 -0.00004 -0.00106 73 4XY -0.00091 0.00192 0.00499 0.00106 0.00229 74 4XZ -0.00074 0.00163 0.00302 0.00112 0.00048 75 4YZ -0.00080 0.00185 0.00466 0.00042 0.00164 76 6 C 1S -0.00370 0.00579 0.00377 0.00702 0.00266 77 2S 0.00579 -0.01479 -0.00806 -0.01831 -0.00465 78 2PX -0.00379 0.00809 -0.02478 0.02472 -0.00188 79 2PY -0.00701 0.01830 0.02468 0.00784 0.00730 80 2PZ 0.00266 -0.00465 0.00190 -0.00729 -0.02121 81 3S 0.01603 -0.02029 -0.02155 -0.02214 -0.02078 82 3PX -0.00190 0.00049 -0.02635 0.00276 0.00497 83 3PY -0.00546 0.00551 0.01463 -0.01033 0.00637 84 3PZ 0.00154 -0.00244 0.00691 -0.00536 -0.01640 85 4XX -0.00040 0.00029 0.00089 -0.00035 -0.00055 86 4YY -0.00068 0.00050 -0.00132 0.00129 -0.00043 87 4ZZ -0.00034 0.00014 0.00057 -0.00085 0.00085 88 4XY -0.00037 0.00062 0.00132 0.00027 -0.00055 89 4XZ -0.00034 0.00057 0.00007 0.00087 0.00035 90 4YZ -0.00033 0.00061 0.00044 0.00111 -0.00054 91 7 H 1S -0.05488 0.10636 -0.13611 -0.22222 0.05463 92 2S -0.01304 0.03317 -0.13046 -0.21015 0.05303 93 3PX -0.00285 0.00500 0.00340 -0.00605 0.00118 94 3PY -0.00469 0.00831 -0.00606 -0.00317 0.00188 95 3PZ 0.00118 -0.00164 0.00117 0.00200 0.00721 96 8 H 1S 0.00757 -0.02056 0.02523 -0.01014 -0.02306 97 2S 0.01013 -0.02327 0.04728 -0.02027 -0.05145 98 3PX -0.00052 0.00087 -0.00231 0.00260 0.00121 99 3PY 0.00075 -0.00164 0.00326 -0.00306 -0.00217 100 3PZ 0.00006 -0.00004 0.00056 -0.00107 -0.00082 101 9 H 1S 0.00837 -0.01955 0.02268 -0.02429 0.01264 102 2S 0.01092 -0.02176 0.04779 -0.04923 0.02257 103 3PX -0.00050 0.00085 -0.00241 0.00267 0.00038 104 3PY 0.00065 -0.00130 0.00285 -0.00392 0.00007 105 3PZ 0.00040 -0.00090 0.00106 -0.00133 0.00024 106 10 H 1S 0.00061 -0.00246 0.00150 -0.00478 0.01109 107 2S -0.00196 0.00235 0.01121 0.00039 0.00779 108 3PX 0.00008 0.00003 -0.00048 0.00039 0.00027 109 3PY 0.00017 0.00017 0.00022 -0.00014 0.00110 110 3PZ 0.00016 -0.00042 -0.00005 -0.00055 0.00029 111 11 H 1S 0.00079 0.00269 -0.00066 -0.00110 0.00150 112 2S -0.00071 0.00423 0.00497 -0.00146 0.00632 113 3PX 0.00007 0.00000 0.00017 -0.00009 -0.00011 114 3PY -0.00026 0.00054 -0.00040 0.00132 0.00078 115 3PZ -0.00013 0.00009 -0.00002 0.00046 0.00007 116 12 H 1S 0.00776 -0.02039 -0.01405 0.00004 -0.03203 117 2S 0.01176 -0.02573 -0.02280 -0.00414 -0.07525 118 3PX 0.00078 -0.00173 -0.00400 -0.00004 -0.00365 119 3PY -0.00004 0.00001 0.00020 -0.00029 -0.00002 120 3PZ 0.00027 -0.00049 -0.00252 -0.00005 -0.00215 121 13 H 1S 0.00830 -0.01884 -0.02847 0.01651 -0.00675 122 2S 0.01029 -0.02083 -0.05898 0.03213 -0.01218 123 3PX 0.00076 -0.00138 -0.00490 0.00099 -0.00204 124 3PY 0.00014 -0.00040 -0.00007 0.00003 0.00005 125 3PZ 0.00056 -0.00111 -0.00292 0.00071 -0.00160 126 14 H 1S 0.00176 -0.00094 -0.00119 -0.00342 0.00378 127 2S 0.00078 -0.00073 0.00813 -0.00544 -0.00707 128 3PX -0.00018 0.00050 0.00111 0.00027 0.00054 129 3PY -0.00003 0.00029 0.00048 0.00017 0.00045 130 3PZ 0.00003 0.00013 0.00029 -0.00008 0.00037 131 15 H 1S -0.00696 0.01676 0.03027 0.00396 0.01124 132 2S -0.00911 0.02207 0.05484 0.01466 0.01125 133 3PX -0.00025 0.00033 0.00100 0.00013 0.00049 134 3PY -0.00021 0.00041 0.00104 0.00035 0.00063 135 3PZ 0.00010 -0.00039 -0.00076 -0.00004 -0.00056 136 16 H 1S -0.00227 0.00597 0.00137 0.00524 -0.00363 137 2S -0.00329 0.00993 0.00416 0.01609 -0.00276 138 3PX -0.00012 0.00007 -0.00018 0.00027 -0.00014 139 3PY -0.00014 0.00010 0.00012 -0.00010 0.00012 140 3PZ -0.00005 -0.00005 0.00006 -0.00003 -0.00035 141 17 H 1S -0.00657 0.01308 -0.01541 0.02830 0.00697 142 2S -0.00809 0.01583 -0.01927 0.04866 0.01622 143 3PX -0.00020 0.00043 -0.00032 0.00114 0.00028 144 3PY -0.00024 0.00041 -0.00028 0.00108 0.00021 145 3PZ -0.00020 0.00030 -0.00049 0.00069 0.00031 146 18 H 1S -0.05367 0.10331 0.05369 0.01172 -0.25993 147 2S -0.01005 0.02849 0.05083 0.01392 -0.24728 148 3PX 0.00120 -0.00185 0.00676 0.00036 0.00242 149 3PY 0.00037 -0.00015 0.00037 0.00747 -0.00010 150 3PZ -0.00538 0.00961 0.00252 0.00004 -0.00635 36 37 38 39 40 36 3S 0.27475 37 3PX 0.00494 0.07674 38 3PY 0.01464 -0.00549 0.07265 39 3PZ 0.01073 0.00079 0.00164 0.07399 40 4XX -0.00550 0.00253 0.00021 0.00414 0.00109 41 4YY -0.00576 -0.00604 -0.00165 0.00277 0.00008 42 4ZZ -0.00617 0.00315 0.00082 -0.00780 -0.00026 43 4XY 0.00014 -0.00062 -0.00671 -0.00023 -0.00016 44 4XZ 0.00003 0.00337 -0.00031 0.00361 0.00037 45 4YZ 0.00091 -0.00013 0.00271 0.00047 -0.00005 46 4 C 1S 0.00549 -0.00897 -0.00131 -0.00725 -0.00456 47 2S 0.00875 0.02967 0.00330 0.02100 0.00798 48 2PX -0.11642 -0.10215 0.00068 -0.06925 0.00015 49 2PY 0.02164 -0.01430 0.00996 0.00059 -0.00040 50 2PZ -0.07763 -0.07362 0.00376 -0.03768 -0.00919 51 3S -0.00754 0.02903 0.01096 0.02440 0.00837 52 3PX -0.02903 -0.04389 0.00641 -0.03375 -0.00065 53 3PY 0.01095 -0.00642 0.00521 -0.00220 -0.00060 54 3PZ -0.02439 -0.03374 0.00220 -0.01772 -0.00447 55 4XX 0.00837 0.00065 -0.00060 0.00448 0.00000 56 4YY -0.00464 -0.00331 -0.00008 -0.00148 0.00013 57 4ZZ -0.00171 -0.00025 0.00018 -0.00482 -0.00072 58 4XY 0.00083 -0.00018 -0.00440 0.00023 0.00000 59 4XZ 0.00898 0.00499 -0.00011 0.00046 0.00001 60 4YZ -0.00004 0.00072 -0.00196 -0.00014 -0.00004 61 5 C 1S 0.00762 0.00816 0.00399 -0.00035 -0.00107 62 2S -0.01093 -0.01719 -0.00431 0.00083 0.00173 63 2PX 0.02082 0.02814 -0.01279 0.01660 -0.00369 64 2PY 0.02426 0.02319 0.01030 0.00214 -0.00393 65 2PZ 0.03318 0.01664 -0.01154 -0.00451 0.00069 66 3S -0.00923 -0.02368 -0.01509 0.00946 0.00213 67 3PX 0.01193 0.01422 -0.00133 0.01026 -0.00156 68 3PY 0.01763 0.01649 0.01180 0.00003 -0.00148 69 3PZ 0.01097 0.00425 -0.01115 -0.00121 0.00022 70 4XX 0.00171 0.00294 0.00029 0.00140 0.00002 71 4YY -0.00158 -0.00196 0.00035 -0.00107 0.00024 72 4ZZ 0.00056 0.00039 -0.00041 -0.00001 -0.00029 73 4XY 0.00266 0.00167 0.00014 0.00091 0.00029 74 4XZ 0.00364 0.00277 0.00018 0.00035 0.00007 75 4YZ 0.00177 0.00260 -0.00045 0.00105 0.00002 76 6 C 1S 0.01603 0.00189 0.00547 0.00155 -0.00040 77 2S -0.02028 -0.00047 -0.00551 -0.00243 0.00029 78 2PX 0.02161 -0.02636 0.01463 -0.00688 -0.00088 79 2PY 0.02211 0.00271 -0.01031 0.00535 0.00035 80 2PZ -0.02083 -0.00494 -0.00637 -0.01642 -0.00056 81 3S -0.02826 -0.00248 -0.00740 -0.01001 0.00003 82 3PX 0.00252 -0.01877 0.00265 -0.00215 -0.00069 83 3PY 0.00739 0.00264 -0.00993 0.00397 0.00058 84 3PZ -0.01003 0.00217 -0.00397 -0.01001 -0.00001 85 4XX 0.00003 0.00069 -0.00058 -0.00001 -0.00021 86 4YY 0.00074 -0.00191 0.00082 -0.00057 0.00007 87 4ZZ 0.00024 0.00086 -0.00054 0.00055 0.00013 88 4XY 0.00009 0.00052 -0.00084 -0.00072 -0.00013 89 4XZ 0.00209 0.00025 0.00051 0.00026 0.00000 90 4YZ 0.00045 -0.00019 0.00053 0.00006 0.00001 91 7 H 1S 0.08540 -0.05611 -0.09076 0.01987 -0.00350 92 2S 0.01758 -0.05433 -0.08633 0.01780 -0.00194 93 3PX 0.00431 0.00159 -0.00261 0.00049 -0.00005 94 3PY 0.00745 -0.00256 -0.00111 0.00080 -0.00021 95 3PZ -0.00122 0.00046 0.00081 0.00313 0.00024 96 8 H 1S -0.02664 0.02257 -0.00810 -0.00505 0.00284 97 2S -0.02451 0.02979 -0.00916 -0.01577 0.00188 98 3PX 0.00065 -0.00065 0.00084 0.00054 -0.00006 99 3PY -0.00195 0.00164 -0.00165 -0.00106 0.00000 100 3PZ 0.00056 -0.00014 -0.00028 -0.00041 -0.00018 101 9 H 1S -0.03594 0.01005 -0.01341 0.00127 0.00475 102 2S -0.03414 0.01777 -0.02208 0.00602 0.00470 103 3PX 0.00040 -0.00099 0.00093 -0.00003 -0.00004 104 3PY -0.00101 0.00127 -0.00178 -0.00003 -0.00005 105 3PZ -0.00165 0.00085 -0.00088 0.00004 0.00017 106 10 H 1S 0.00417 0.00835 -0.00039 0.00958 0.00083 107 2S 0.00933 0.01211 0.00017 0.00734 0.00110 108 3PX 0.00026 -0.00050 0.00028 0.00005 0.00000 109 3PY 0.00034 -0.00002 -0.00037 0.00048 0.00003 110 3PZ -0.00039 0.00027 -0.00014 0.00028 0.00003 111 11 H 1S -0.01293 -0.00676 -0.00591 -0.00544 0.00120 112 2S -0.00858 -0.00285 -0.00484 -0.00236 0.00172 113 3PX -0.00048 0.00023 -0.00006 -0.00007 0.00003 114 3PY 0.00123 -0.00040 0.00096 0.00060 0.00013 115 3PZ 0.00072 0.00015 0.00050 0.00023 0.00000 116 12 H 1S -0.03537 -0.02099 0.00380 -0.01793 -0.00361 117 2S -0.03814 -0.02030 0.00109 -0.03363 -0.00559 118 3PX -0.00202 -0.00190 0.00003 -0.00179 -0.00004 119 3PY 0.00038 -0.00010 -0.00009 -0.00003 0.00000 120 3PZ 0.00036 -0.00032 -0.00016 -0.00063 -0.00011 121 13 H 1S -0.03627 -0.01020 0.00490 -0.00845 0.00429 122 2S -0.03141 -0.01909 0.01143 -0.00920 0.00211 123 3PX -0.00083 -0.00210 0.00047 -0.00078 -0.00016 124 3PY -0.00129 -0.00041 -0.00002 -0.00030 0.00026 125 3PZ -0.00152 -0.00153 0.00039 -0.00083 -0.00013 126 14 H 1S -0.01970 -0.00764 -0.00370 0.00761 -0.00101 127 2S -0.02156 -0.00292 -0.00487 0.00168 -0.00187 128 3PX 0.00097 0.00093 -0.00013 0.00022 -0.00005 129 3PY 0.00029 0.00026 0.00015 0.00029 -0.00009 130 3PZ -0.00009 0.00010 -0.00036 0.00038 0.00002 131 15 H 1S 0.03166 0.02586 -0.00958 0.00867 -0.00054 132 2S 0.03717 0.03820 -0.00423 0.00911 -0.00025 133 3PX -0.00015 0.00036 0.00012 0.00034 -0.00003 134 3PY 0.00042 0.00051 0.00032 0.00020 -0.00002 135 3PZ -0.00038 -0.00049 0.00030 -0.00045 0.00002 136 16 H 1S 0.00734 -0.00925 -0.00398 -0.00441 -0.00032 137 2S 0.01243 -0.00885 0.00039 -0.00439 -0.00066 138 3PX 0.00031 -0.00002 0.00027 -0.00014 -0.00005 139 3PY 0.00002 0.00025 0.00000 0.00015 0.00002 140 3PZ -0.00034 -0.00001 0.00002 -0.00024 0.00000 141 17 H 1S 0.04252 -0.01483 0.02336 0.01192 0.00084 142 2S 0.04711 -0.01643 0.03399 0.01543 0.00121 143 3PX 0.00065 -0.00023 0.00062 0.00037 0.00006 144 3PY -0.00017 0.00002 0.00044 -0.00002 0.00004 145 3PZ 0.00033 -0.00051 0.00035 0.00005 0.00005 146 18 H 1S 0.09072 0.02483 0.00515 -0.10927 -0.00831 147 2S 0.02027 0.02305 0.00564 -0.10347 -0.00703 148 3PX -0.00148 0.00294 0.00002 0.00114 0.00023 149 3PY 0.00026 0.00004 0.00318 0.00006 0.00002 150 3PZ 0.00879 0.00117 0.00008 -0.00261 -0.00031 41 42 43 44 45 41 4YY 0.00132 42 4ZZ -0.00056 0.00174 43 4XY 0.00016 -0.00008 0.00116 44 4XZ -0.00015 -0.00021 0.00001 0.00070 45 4YZ -0.00003 0.00004 -0.00016 -0.00013 0.00030 46 4 C 1S 0.00234 0.00026 0.00034 -0.00453 0.00007 47 2S -0.00526 -0.00140 -0.00046 0.00850 -0.00006 48 2PX 0.00941 -0.00031 0.00032 -0.01011 0.00030 49 2PY -0.00035 -0.00014 0.01044 0.00018 0.00374 50 2PZ 0.00280 0.01195 0.00035 -0.00051 -0.00015 51 3S -0.00463 -0.00171 -0.00082 0.00898 0.00004 52 3PX 0.00331 0.00025 -0.00018 -0.00499 0.00072 53 3PY -0.00007 0.00018 0.00440 -0.00011 0.00196 54 3PZ 0.00148 0.00482 0.00023 -0.00046 -0.00014 55 4XX 0.00013 -0.00072 0.00000 0.00001 0.00004 56 4YY 0.00056 -0.00036 -0.00004 -0.00050 -0.00002 57 4ZZ -0.00036 0.00117 0.00006 -0.00011 -0.00003 58 4XY 0.00004 -0.00006 0.00087 0.00005 -0.00006 59 4XZ -0.00050 -0.00011 -0.00005 0.00018 -0.00001 60 4YZ 0.00002 0.00003 -0.00006 0.00001 -0.00012 61 5 C 1S -0.00078 0.00061 -0.00149 0.00029 -0.00021 62 2S 0.00161 -0.00176 0.00307 -0.00081 0.00039 63 2PX -0.00146 0.00368 -0.00591 0.00059 -0.00130 64 2PY -0.00142 0.00264 -0.00594 0.00057 -0.00175 65 2PZ 0.00001 -0.00099 0.00056 0.00019 0.00069 66 3S 0.00231 -0.00305 0.00501 -0.00110 -0.00013 67 3PX -0.00044 0.00109 -0.00311 0.00057 -0.00026 68 3PY -0.00195 0.00206 -0.00322 0.00080 -0.00041 69 3PZ 0.00076 -0.00100 0.00089 -0.00003 0.00006 70 4XX -0.00022 0.00002 -0.00002 0.00021 0.00002 71 4YY 0.00015 -0.00022 -0.00007 -0.00006 0.00001 72 4ZZ -0.00006 0.00032 -0.00017 0.00000 -0.00007 73 4XY -0.00019 -0.00014 0.00015 0.00024 0.00010 74 4XZ -0.00008 -0.00016 -0.00022 -0.00004 -0.00004 75 4YZ -0.00013 -0.00007 -0.00017 0.00003 -0.00002 76 6 C 1S -0.00068 -0.00034 -0.00037 0.00034 0.00033 77 2S 0.00050 0.00014 0.00063 -0.00057 -0.00061 78 2PX 0.00132 -0.00057 -0.00132 0.00007 0.00045 79 2PY -0.00130 0.00085 -0.00027 0.00086 0.00111 80 2PZ -0.00043 0.00085 -0.00055 -0.00036 0.00054 81 3S 0.00075 0.00023 0.00009 -0.00209 -0.00046 82 3PX 0.00191 -0.00086 -0.00052 0.00025 -0.00018 83 3PY -0.00082 0.00055 0.00085 0.00051 0.00053 84 3PZ -0.00057 0.00055 -0.00072 -0.00026 -0.00006 85 4XX 0.00007 0.00013 -0.00013 0.00000 -0.00001 86 4YY 0.00005 -0.00010 0.00016 -0.00001 0.00013 87 4ZZ -0.00010 0.00001 -0.00002 0.00005 -0.00010 88 4XY 0.00016 -0.00002 0.00008 0.00005 0.00012 89 4XZ 0.00001 -0.00005 -0.00005 0.00001 0.00000 90 4YZ -0.00013 0.00010 -0.00012 0.00000 -0.00002 91 7 H 1S 0.00637 -0.00921 0.01051 -0.00152 -0.00323 92 2S 0.00804 -0.00797 0.01055 -0.00135 -0.00301 93 3PX -0.00013 -0.00012 0.00023 0.00014 -0.00011 94 3PY 0.00010 -0.00040 0.00014 -0.00011 -0.00003 95 3PZ 0.00010 -0.00027 -0.00012 0.00019 0.00003 96 8 H 1S -0.00476 0.00468 -0.00221 -0.00465 0.00337 97 2S -0.00672 0.00691 -0.00068 -0.00417 0.00247 98 3PX 0.00008 -0.00003 -0.00015 -0.00018 0.00021 99 3PY -0.00002 0.00018 0.00009 0.00001 -0.00001 100 3PZ 0.00004 0.00005 0.00024 0.00006 -0.00005 101 9 H 1S 0.00146 -0.00294 -0.00318 0.00443 -0.00402 102 2S 0.00014 -0.00226 -0.00068 0.00558 -0.00464 103 3PX 0.00025 -0.00019 -0.00020 0.00006 -0.00002 104 3PY 0.00005 0.00006 0.00026 0.00007 -0.00003 105 3PZ 0.00002 -0.00002 -0.00013 0.00002 -0.00002 106 10 H 1S 0.00000 -0.00039 0.00050 0.00010 -0.00080 107 2S -0.00070 -0.00018 -0.00021 0.00058 -0.00104 108 3PX 0.00002 -0.00001 0.00000 -0.00001 0.00001 109 3PY 0.00003 -0.00005 0.00002 0.00003 0.00003 110 3PZ 0.00002 -0.00002 0.00003 -0.00001 -0.00003 111 11 H 1S -0.00024 -0.00009 -0.00044 0.00082 -0.00099 112 2S -0.00074 -0.00036 -0.00071 0.00160 -0.00161 113 3PX -0.00006 0.00000 -0.00003 0.00002 -0.00003 114 3PY -0.00012 -0.00007 -0.00009 0.00002 -0.00004 115 3PZ -0.00005 -0.00001 -0.00001 -0.00001 0.00001 116 12 H 1S -0.00221 0.00887 0.00024 0.00370 -0.00015 117 2S -0.00236 0.01066 0.00053 0.00104 -0.00007 118 3PX 0.00012 0.00009 0.00000 -0.00013 -0.00001 119 3PY -0.00001 0.00001 0.00021 0.00001 0.00006 120 3PZ 0.00017 -0.00014 0.00001 -0.00033 0.00000 121 13 H 1S 0.00152 -0.00259 -0.00678 -0.00049 -0.00156 122 2S 0.00306 -0.00284 -0.00679 -0.00245 -0.00097 123 3PX 0.00019 0.00001 0.00014 -0.00023 0.00008 124 3PY 0.00000 -0.00010 -0.00009 0.00008 -0.00002 125 3PZ 0.00004 0.00021 -0.00008 0.00000 -0.00001 126 14 H 1S 0.00002 0.00161 -0.00019 0.00001 -0.00040 127 2S -0.00076 0.00312 -0.00038 0.00038 -0.00044 128 3PX -0.00005 0.00004 -0.00011 0.00005 -0.00001 129 3PY -0.00003 0.00007 -0.00009 0.00004 -0.00004 130 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 131 15 H 1S -0.00083 0.00032 -0.00204 0.00045 -0.00034 132 2S -0.00214 0.00072 -0.00310 0.00093 -0.00044 133 3PX -0.00004 0.00004 -0.00006 0.00003 -0.00002 134 3PY -0.00003 -0.00001 -0.00011 0.00004 -0.00003 135 3PZ 0.00001 -0.00002 0.00007 -0.00001 0.00002 136 16 H 1S 0.00047 0.00021 0.00018 0.00018 0.00093 137 2S 0.00086 -0.00022 0.00046 0.00034 0.00138 138 3PX 0.00004 -0.00001 -0.00003 0.00000 0.00000 139 3PY -0.00002 -0.00001 0.00003 0.00000 0.00000 140 3PZ -0.00003 0.00002 -0.00003 -0.00001 0.00000 141 17 H 1S -0.00191 -0.00017 -0.00083 -0.00045 0.00004 142 2S -0.00237 -0.00062 -0.00141 -0.00046 0.00057 143 3PX -0.00010 0.00001 -0.00006 -0.00002 0.00000 144 3PY -0.00008 -0.00001 -0.00007 0.00000 0.00000 145 3PZ -0.00003 -0.00002 -0.00004 0.00001 -0.00001 146 18 H 1S -0.00967 0.01213 -0.00024 -0.00478 0.00001 147 2S -0.00861 0.01441 -0.00052 -0.00471 0.00029 148 3PX -0.00019 0.00004 -0.00003 0.00018 0.00001 149 3PY -0.00007 0.00004 -0.00033 0.00001 0.00010 150 3PZ -0.00040 0.00013 0.00001 -0.00009 0.00000 46 47 48 49 50 46 4 C 1S 2.05173 47 2S -0.05494 0.30880 48 2PX 0.00002 -0.00074 0.38671 49 2PY 0.00026 0.00155 -0.00682 0.38979 50 2PZ 0.00014 -0.00345 -0.00310 0.00481 0.39318 51 3S -0.18516 0.27828 -0.00891 0.02229 -0.01234 52 3PX 0.00267 -0.00097 0.16694 0.00279 -0.00362 53 3PY -0.00611 0.00369 0.00358 0.16491 0.00171 54 3PZ 0.00353 -0.00401 0.00249 -0.00227 0.16857 55 4XX -0.01430 -0.00716 -0.00644 0.00032 -0.00973 56 4YY -0.01411 -0.00686 0.01476 -0.00331 -0.00762 57 4ZZ -0.01365 -0.00774 -0.00773 0.00226 0.01869 58 4XY -0.00031 -0.00018 -0.00076 0.01666 -0.00012 59 4XZ -0.00030 0.00016 -0.00941 -0.00075 -0.00893 60 4YZ 0.00046 -0.00047 -0.00040 -0.00675 0.00096 61 5 C 1S 0.01036 -0.01877 -0.03303 -0.05163 0.01697 62 2S -0.01929 0.02962 0.06940 0.10389 -0.03523 63 2PX 0.03832 -0.07871 -0.09456 -0.14884 0.04539 64 2PY 0.04885 -0.09906 -0.14039 -0.19580 0.06546 65 2PZ -0.01420 0.03051 0.04617 0.05795 -0.01747 66 3S 0.00702 0.00933 0.06108 0.12325 -0.03514 67 3PX 0.00835 -0.02680 -0.04275 -0.07167 0.01303 68 3PY 0.00897 -0.02625 -0.07285 -0.08168 0.03150 69 3PZ -0.00286 0.00830 0.02522 0.02672 -0.01001 70 4XX -0.00027 -0.00004 -0.00840 0.00064 -0.00063 71 4YY -0.00366 0.00600 0.00875 -0.00396 -0.00337 72 4ZZ 0.00190 -0.00436 -0.00498 -0.00509 0.00704 73 4XY -0.00446 0.00843 0.00116 0.00908 -0.00481 74 4XZ 0.00137 -0.00241 -0.00074 -0.00489 -0.00629 75 4YZ 0.00216 -0.00396 -0.00470 -0.00381 -0.00572 76 6 C 1S -0.00226 0.00512 -0.00101 0.01100 -0.00239 77 2S 0.00512 -0.00902 -0.00098 -0.02486 0.00956 78 2PX -0.00102 -0.00095 0.00797 -0.00820 0.00422 79 2PY -0.01099 0.02486 0.00822 0.04817 -0.01427 80 2PZ 0.00240 -0.00960 -0.00424 -0.01427 0.00284 81 3S 0.00369 -0.01736 0.02963 -0.05963 -0.00257 82 3PX 0.00082 -0.00064 0.00887 -0.01714 0.01383 83 3PY -0.00651 0.01816 0.00054 0.04094 -0.00303 84 3PZ 0.00098 -0.00604 -0.00039 -0.02097 -0.00656 85 4XX 0.00099 -0.00203 -0.00232 -0.00521 0.00237 86 4YY -0.00157 0.00316 0.00349 0.00823 -0.00202 87 4ZZ -0.00017 0.00045 -0.00037 -0.00020 0.00010 88 4XY -0.00061 0.00142 0.00161 0.00293 -0.00113 89 4XZ -0.00013 0.00038 0.00040 0.00031 -0.00057 90 4YZ 0.00020 -0.00029 -0.00119 -0.00176 0.00071 91 7 H 1S 0.00830 -0.01884 0.02848 0.01651 0.00673 92 2S 0.01028 -0.02084 0.05901 0.03212 0.01214 93 3PX -0.00076 0.00138 -0.00490 -0.00099 -0.00203 94 3PY 0.00014 -0.00040 0.00007 0.00003 -0.00005 95 3PZ -0.00056 0.00111 -0.00292 -0.00071 -0.00160 96 8 H 1S 0.00175 -0.00090 0.00111 -0.00341 -0.00378 97 2S 0.00076 -0.00069 -0.00823 -0.00542 0.00702 98 3PX 0.00018 -0.00050 0.00111 -0.00027 0.00054 99 3PY -0.00003 0.00029 -0.00048 0.00017 -0.00045 100 3PZ -0.00003 -0.00013 0.00030 0.00008 0.00037 101 9 H 1S -0.00695 0.01674 -0.03023 0.00396 -0.01124 102 2S -0.00910 0.02204 -0.05477 0.01465 -0.01128 103 3PX 0.00025 -0.00033 0.00100 -0.00013 0.00049 104 3PY -0.00021 0.00041 -0.00104 0.00035 -0.00063 105 3PZ -0.00010 0.00039 -0.00076 0.00004 -0.00056 106 10 H 1S 0.00078 0.00272 0.00069 -0.00104 -0.00152 107 2S -0.00073 0.00426 -0.00494 -0.00135 -0.00633 108 3PX -0.00007 0.00000 0.00017 0.00009 -0.00011 109 3PY -0.00026 0.00054 0.00040 0.00132 -0.00078 110 3PZ 0.00013 -0.00009 -0.00002 -0.00046 0.00007 111 11 H 1S 0.00062 -0.00248 -0.00148 -0.00479 -0.01112 112 2S -0.00195 0.00234 -0.01120 0.00042 -0.00782 113 3PX -0.00008 -0.00003 -0.00048 -0.00039 0.00027 114 3PY 0.00017 0.00017 -0.00022 -0.00014 -0.00110 115 3PZ -0.00016 0.00042 -0.00005 0.00055 0.00029 116 12 H 1S -0.05367 0.10331 -0.05367 0.01199 0.25992 117 2S -0.01005 0.02849 -0.05082 0.01417 0.24726 118 3PX -0.00120 0.00185 0.00676 -0.00036 0.00242 119 3PY 0.00037 -0.00016 -0.00037 0.00747 0.00009 120 3PZ 0.00538 -0.00961 0.00252 -0.00006 -0.00635 121 13 H 1S -0.05488 0.10636 0.13600 -0.22233 -0.05443 122 2S -0.01304 0.03316 0.13036 -0.21028 -0.05284 123 3PX 0.00285 -0.00499 0.00341 0.00605 0.00118 124 3PY -0.00469 0.00832 0.00606 -0.00318 -0.00187 125 3PZ -0.00117 0.00163 0.00117 -0.00199 0.00721 126 14 H 1S 0.00757 -0.02056 -0.02519 -0.01011 0.02309 127 2S 0.01013 -0.02329 -0.04723 -0.02023 0.05153 128 3PX 0.00052 -0.00087 -0.00231 -0.00260 0.00121 129 3PY 0.00075 -0.00164 -0.00325 -0.00306 0.00217 130 3PZ -0.00006 0.00005 0.00056 0.00107 -0.00082 131 15 H 1S 0.00838 -0.01955 -0.02272 -0.02427 -0.01260 132 2S 0.01092 -0.02176 -0.04788 -0.04919 -0.02249 133 3PX 0.00050 -0.00085 -0.00242 -0.00267 0.00038 134 3PY 0.00065 -0.00130 -0.00285 -0.00392 -0.00006 135 3PZ -0.00040 0.00091 0.00107 0.00133 0.00024 136 16 H 1S -0.00656 0.01306 0.01542 0.02826 -0.00698 137 2S -0.00808 0.01581 0.01929 0.04860 -0.01622 138 3PX 0.00020 -0.00043 -0.00033 -0.00114 0.00028 139 3PY -0.00024 0.00041 0.00028 0.00108 -0.00021 140 3PZ 0.00020 -0.00030 -0.00049 -0.00069 0.00031 141 17 H 1S -0.00228 0.00598 -0.00139 0.00525 0.00364 142 2S -0.00330 0.00996 -0.00419 0.01613 0.00278 143 3PX 0.00012 -0.00007 -0.00018 -0.00027 -0.00014 144 3PY -0.00014 0.00010 -0.00012 -0.00010 -0.00012 145 3PZ 0.00005 0.00005 0.00006 0.00003 -0.00036 146 18 H 1S 0.00776 -0.02039 0.01404 0.00005 0.03203 147 2S 0.01176 -0.02573 0.02280 -0.00408 0.07526 148 3PX -0.00078 0.00173 -0.00401 0.00004 -0.00365 149 3PY -0.00004 0.00001 -0.00020 -0.00029 0.00002 150 3PZ -0.00027 0.00049 -0.00252 0.00005 -0.00215 51 52 53 54 55 51 3S 0.27469 52 3PX -0.00492 0.07674 53 3PY 0.01460 0.00549 0.07261 54 3PZ -0.01074 0.00078 -0.00164 0.07400 55 4XX -0.00550 -0.00253 0.00021 -0.00414 0.00109 56 4YY -0.00576 0.00604 -0.00166 -0.00277 0.00008 57 4ZZ -0.00617 -0.00315 0.00084 0.00780 -0.00026 58 4XY -0.00014 -0.00061 0.00671 -0.00024 0.00016 59 4XZ 0.00003 -0.00337 -0.00032 -0.00361 0.00037 60 4YZ -0.00091 -0.00014 -0.00271 0.00049 0.00005 61 5 C 1S 0.00286 -0.00542 -0.01161 0.00437 -0.00070 62 2S 0.00902 0.01795 0.03176 -0.01165 0.00033 63 2PX -0.08637 -0.04423 -0.05932 0.01557 0.00906 64 2PY -0.10547 -0.06407 -0.09534 0.03668 -0.00143 65 2PZ 0.02415 0.03082 0.02991 -0.00272 0.00135 66 3S -0.00996 0.01458 0.03725 -0.01114 0.00047 67 3PX -0.02955 -0.01954 -0.02747 0.00398 0.00415 68 3PY -0.02826 -0.03117 -0.03944 0.01685 -0.00109 69 3PZ 0.00543 0.01440 0.01367 -0.00225 0.00086 70 4XX -0.00018 -0.00364 0.00020 -0.00033 0.00013 71 4YY 0.00699 0.00430 -0.00108 -0.00154 -0.00039 72 4ZZ -0.00450 -0.00194 -0.00197 0.00296 0.00021 73 4XY 0.00892 0.00114 0.00450 -0.00233 0.00012 74 4XZ -0.00325 0.00034 -0.00236 -0.00195 0.00021 75 4YZ -0.00367 -0.00233 -0.00148 -0.00272 0.00044 76 6 C 1S 0.00369 0.00082 0.00650 -0.00098 0.00099 77 2S -0.01735 -0.00066 -0.01815 0.00602 -0.00203 78 2PX 0.02961 0.00890 -0.00057 0.00032 -0.00232 79 2PY 0.05948 0.01715 0.04082 -0.02102 0.00522 80 2PZ 0.00254 -0.01389 -0.00300 -0.00662 -0.00237 81 3S -0.02863 0.01316 -0.03085 0.00193 -0.00253 82 3PX 0.01317 0.00449 -0.00562 0.00552 -0.00134 83 3PY 0.03080 0.00562 0.02510 -0.00814 0.00210 84 3PZ -0.00194 -0.00558 -0.00811 -0.00589 -0.00105 85 4XX -0.00254 -0.00135 -0.00210 0.00105 0.00011 86 4YY 0.00506 0.00166 0.00393 -0.00129 -0.00016 87 4ZZ -0.00062 -0.00005 -0.00022 0.00027 0.00018 88 4XY 0.00331 0.00140 0.00271 -0.00100 0.00012 89 4XZ 0.00046 0.00082 0.00003 0.00015 0.00002 90 4YZ 0.00042 -0.00030 -0.00053 -0.00006 0.00008 91 7 H 1S -0.03624 0.01019 0.00492 0.00843 0.00430 92 2S -0.03138 0.01909 0.01146 0.00917 0.00212 93 3PX 0.00083 -0.00210 -0.00047 -0.00078 0.00016 94 3PY -0.00128 0.00041 -0.00002 0.00030 0.00026 95 3PZ 0.00152 -0.00154 -0.00039 -0.00083 0.00013 96 8 H 1S -0.01960 0.00760 -0.00372 -0.00762 -0.00101 97 2S -0.02146 0.00287 -0.00488 -0.00171 -0.00187 98 3PX -0.00097 0.00093 0.00013 0.00022 0.00005 99 3PY 0.00029 -0.00027 0.00015 -0.00029 -0.00009 100 3PZ 0.00008 0.00010 0.00036 0.00038 -0.00002 101 9 H 1S 0.03160 -0.02585 -0.00958 -0.00866 -0.00054 102 2S 0.03710 -0.03817 -0.00422 -0.00910 -0.00025 103 3PX 0.00015 0.00036 -0.00012 0.00034 0.00003 104 3PY 0.00042 -0.00051 0.00032 -0.00020 -0.00002 105 3PZ 0.00038 -0.00049 -0.00030 -0.00045 -0.00002 106 10 H 1S -0.01287 0.00680 -0.00586 0.00543 0.00121 107 2S -0.00852 0.00289 -0.00477 0.00236 0.00173 108 3PX 0.00048 0.00023 0.00006 -0.00007 -0.00003 109 3PY 0.00123 0.00041 0.00096 -0.00060 0.00013 110 3PZ -0.00071 0.00015 -0.00050 0.00023 0.00000 111 11 H 1S 0.00414 -0.00834 -0.00037 -0.00960 0.00083 112 2S 0.00931 -0.01210 0.00021 -0.00735 0.00110 113 3PX -0.00026 -0.00050 -0.00028 0.00005 0.00000 114 3PY 0.00034 0.00002 -0.00037 -0.00048 0.00003 115 3PZ 0.00039 0.00027 0.00014 0.00028 -0.00003 116 12 H 1S 0.09072 -0.02482 0.00526 0.10927 -0.00831 117 2S 0.02028 -0.02304 0.00575 0.10346 -0.00703 118 3PX 0.00148 0.00294 -0.00002 0.00114 -0.00023 119 3PY 0.00025 -0.00004 0.00318 -0.00006 0.00002 120 3PZ -0.00879 0.00117 -0.00009 -0.00261 0.00031 121 13 H 1S 0.08542 0.05605 -0.09079 -0.01979 -0.00351 122 2S 0.01760 0.05427 -0.08636 -0.01772 -0.00195 123 3PX -0.00431 0.00159 0.00261 0.00048 0.00005 124 3PY 0.00746 0.00255 -0.00111 -0.00080 -0.00021 125 3PZ 0.00122 0.00046 -0.00081 0.00313 -0.00024 126 14 H 1S -0.02664 -0.02257 -0.00809 0.00507 0.00283 127 2S -0.02453 -0.02978 -0.00914 0.01580 0.00187 128 3PX -0.00065 -0.00066 -0.00084 0.00054 0.00006 129 3PY -0.00195 -0.00164 -0.00164 0.00106 0.00000 130 3PZ -0.00056 -0.00014 0.00028 -0.00041 0.00018 131 15 H 1S -0.03594 -0.01006 -0.01338 -0.00123 0.00477 132 2S -0.03415 -0.01780 -0.02205 -0.00597 0.00471 133 3PX -0.00040 -0.00099 -0.00093 -0.00003 0.00004 134 3PY -0.00101 -0.00127 -0.00177 0.00003 -0.00005 135 3PZ 0.00165 0.00085 0.00088 0.00004 -0.00017 136 16 H 1S 0.04245 0.01481 0.02329 -0.01195 0.00084 137 2S 0.04703 0.01642 0.03391 -0.01546 0.00121 138 3PX -0.00065 -0.00023 -0.00062 0.00038 -0.00006 139 3PY -0.00017 -0.00002 0.00044 0.00002 0.00004 140 3PZ -0.00033 -0.00051 -0.00035 0.00005 -0.00005 141 17 H 1S 0.00737 0.00925 -0.00401 0.00442 -0.00032 142 2S 0.01249 0.00884 0.00036 0.00441 -0.00066 143 3PX -0.00031 -0.00002 -0.00027 -0.00013 0.00005 144 3PY 0.00002 -0.00025 0.00000 -0.00015 0.00002 145 3PZ 0.00034 -0.00001 -0.00002 -0.00024 0.00000 146 18 H 1S -0.03538 0.02099 0.00381 0.01793 -0.00361 147 2S -0.03813 0.02031 0.00112 0.03363 -0.00559 148 3PX 0.00202 -0.00190 -0.00003 -0.00179 0.00004 149 3PY 0.00038 0.00010 -0.00009 0.00003 0.00000 150 3PZ -0.00036 -0.00032 0.00016 -0.00063 0.00011 56 57 58 59 60 56 4YY 0.00132 57 4ZZ -0.00056 0.00174 58 4XY -0.00016 0.00008 0.00116 59 4XZ -0.00015 -0.00021 -0.00001 0.00070 60 4YZ 0.00003 -0.00004 -0.00016 0.00013 0.00030 61 5 C 1S -0.00320 0.00191 -0.00480 0.00126 0.00205 62 2S 0.00546 -0.00452 0.00895 -0.00241 -0.00382 63 2PX -0.00797 0.00553 -0.00176 0.00117 0.00442 64 2PY 0.00390 0.00506 -0.00927 0.00440 0.00364 65 2PZ 0.00399 -0.00714 0.00436 0.00642 0.00590 66 3S 0.00576 -0.00431 0.01020 -0.00243 -0.00387 67 3PX -0.00349 0.00172 -0.00152 0.00069 0.00192 68 3PY 0.00072 0.00261 -0.00425 0.00233 0.00139 69 3PZ 0.00196 -0.00331 0.00228 0.00250 0.00257 70 4XX -0.00035 0.00016 -0.00006 0.00024 0.00002 71 4YY 0.00042 -0.00048 -0.00044 -0.00010 0.00003 72 4ZZ -0.00047 0.00058 -0.00014 0.00000 0.00021 73 4XY -0.00028 -0.00042 0.00044 0.00020 0.00000 74 4XZ 0.00051 -0.00051 -0.00016 0.00058 0.00038 75 4YZ -0.00012 -0.00009 -0.00005 0.00023 0.00009 76 6 C 1S -0.00157 -0.00016 0.00061 0.00012 0.00020 77 2S 0.00317 0.00044 -0.00141 -0.00037 -0.00029 78 2PX 0.00349 -0.00038 -0.00160 -0.00039 -0.00119 79 2PY -0.00825 0.00022 0.00292 0.00029 0.00176 80 2PZ 0.00202 -0.00010 -0.00112 -0.00057 -0.00071 81 3S 0.00508 -0.00064 -0.00332 -0.00045 0.00041 82 3PX 0.00166 -0.00006 -0.00140 -0.00082 -0.00030 83 3PY -0.00395 0.00023 0.00271 0.00002 0.00053 84 3PZ 0.00129 -0.00027 -0.00099 0.00015 0.00006 85 4XX -0.00016 0.00018 -0.00012 -0.00002 0.00008 86 4YY 0.00006 -0.00015 0.00028 -0.00015 -0.00029 87 4ZZ -0.00015 -0.00002 0.00008 0.00014 0.00021 88 4XY -0.00028 -0.00008 0.00002 0.00006 0.00011 89 4XZ 0.00015 -0.00014 0.00006 0.00016 0.00008 90 4YZ -0.00029 0.00021 -0.00011 -0.00009 -0.00003 91 7 H 1S 0.00151 -0.00259 0.00677 -0.00049 0.00156 92 2S 0.00305 -0.00284 0.00679 -0.00245 0.00096 93 3PX -0.00019 -0.00001 0.00014 0.00023 0.00008 94 3PY 0.00000 -0.00010 0.00009 0.00008 0.00002 95 3PZ -0.00004 -0.00021 -0.00008 0.00000 -0.00001 96 8 H 1S 0.00002 0.00162 0.00020 0.00001 0.00040 97 2S -0.00077 0.00312 0.00038 0.00039 0.00044 98 3PX 0.00005 -0.00004 -0.00011 -0.00004 -0.00001 99 3PY -0.00003 0.00007 0.00009 0.00004 0.00004 100 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00083 0.00032 0.00204 0.00045 0.00034 102 2S -0.00214 0.00071 0.00310 0.00093 0.00044 103 3PX 0.00004 -0.00004 -0.00006 -0.00003 -0.00002 104 3PY -0.00003 -0.00001 0.00011 0.00003 0.00003 105 3PZ -0.00001 0.00002 0.00007 0.00001 0.00002 106 10 H 1S -0.00025 -0.00009 0.00045 0.00082 0.00099 107 2S -0.00075 -0.00036 0.00071 0.00160 0.00160 108 3PX 0.00006 0.00000 -0.00003 -0.00002 -0.00003 109 3PY -0.00012 -0.00007 0.00009 0.00001 0.00004 110 3PZ 0.00005 0.00001 -0.00001 0.00001 0.00001 111 11 H 1S 0.00000 -0.00039 -0.00050 0.00010 0.00080 112 2S -0.00070 -0.00018 0.00022 0.00058 0.00105 113 3PX -0.00002 0.00001 0.00000 0.00001 0.00001 114 3PY 0.00003 -0.00005 -0.00002 0.00003 -0.00003 115 3PZ -0.00002 0.00002 0.00003 0.00001 -0.00003 116 12 H 1S -0.00967 0.01214 0.00024 -0.00478 0.00002 117 2S -0.00861 0.01441 0.00051 -0.00471 -0.00026 118 3PX 0.00019 -0.00004 -0.00003 -0.00018 0.00001 119 3PY -0.00007 0.00004 0.00033 0.00001 -0.00010 120 3PZ 0.00040 -0.00013 0.00001 0.00009 0.00000 121 13 H 1S 0.00639 -0.00922 -0.01051 -0.00151 0.00321 122 2S 0.00805 -0.00797 -0.01055 -0.00134 0.00299 123 3PX 0.00013 0.00012 0.00023 -0.00014 -0.00011 124 3PY 0.00010 -0.00040 -0.00014 -0.00011 0.00003 125 3PZ -0.00010 0.00027 -0.00012 -0.00019 0.00004 126 14 H 1S -0.00477 0.00469 0.00220 -0.00466 -0.00337 127 2S -0.00672 0.00692 0.00067 -0.00417 -0.00246 128 3PX -0.00008 0.00003 -0.00015 0.00018 0.00021 129 3PY -0.00002 0.00018 -0.00009 0.00001 0.00001 130 3PZ -0.00004 -0.00005 0.00024 -0.00006 -0.00005 131 15 H 1S 0.00145 -0.00295 0.00319 0.00443 0.00401 132 2S 0.00013 -0.00226 0.00069 0.00558 0.00463 133 3PX -0.00025 0.00019 -0.00020 -0.00005 -0.00002 134 3PY 0.00005 0.00006 -0.00026 0.00007 0.00003 135 3PZ -0.00002 0.00002 -0.00013 -0.00002 -0.00002 136 16 H 1S -0.00191 -0.00016 0.00083 -0.00045 -0.00005 137 2S -0.00237 -0.00062 0.00141 -0.00046 -0.00057 138 3PX 0.00010 -0.00001 -0.00006 0.00002 0.00000 139 3PY -0.00008 -0.00001 0.00007 0.00000 0.00000 140 3PZ 0.00003 0.00002 -0.00004 -0.00001 -0.00001 141 17 H 1S 0.00047 0.00021 -0.00017 0.00018 -0.00093 142 2S 0.00085 -0.00021 -0.00045 0.00034 -0.00138 143 3PX -0.00004 0.00001 -0.00003 0.00000 0.00000 144 3PY -0.00002 -0.00001 -0.00003 0.00000 0.00000 145 3PZ 0.00003 -0.00003 -0.00003 0.00001 0.00000 146 18 H 1S -0.00221 0.00887 -0.00023 0.00370 0.00016 147 2S -0.00236 0.01066 -0.00053 0.00104 0.00008 148 3PX -0.00012 -0.00009 0.00000 0.00013 -0.00001 149 3PY -0.00001 0.00001 -0.00021 0.00001 -0.00006 150 3PZ -0.00017 0.00014 0.00001 0.00033 0.00000 61 62 63 64 65 61 5 C 1S 2.05155 62 2S -0.05562 0.30970 63 2PX 0.00000 -0.00346 0.38869 64 2PY 0.00000 0.00000 0.00003 0.38098 65 2PZ 0.00000 0.00001 0.00002 0.00744 0.39775 66 3S -0.18174 0.27846 -0.03521 0.00001 0.00003 67 3PX 0.00555 -0.00517 0.16957 -0.00001 0.00001 68 3PY -0.00001 0.00001 -0.00001 0.16597 0.00537 69 3PZ 0.00001 0.00000 -0.00002 -0.00394 0.16688 70 4XX -0.01441 -0.00680 0.00107 0.00001 0.00006 71 4YY -0.01454 -0.00704 -0.01326 0.00003 0.00000 72 4ZZ -0.01353 -0.00767 0.01313 -0.00003 -0.00007 73 4XY 0.00000 0.00000 0.00000 -0.01277 0.00999 74 4XZ 0.00000 0.00000 0.00006 0.01058 0.01839 75 4YZ 0.00040 -0.00020 0.01018 0.00000 -0.00005 76 6 C 1S 0.01035 -0.01928 0.03827 -0.04891 0.01409 77 2S -0.01877 0.02961 -0.07862 0.09917 -0.03028 78 2PX -0.03298 0.06930 -0.09432 0.14034 -0.04584 79 2PY 0.05168 -0.10399 0.14879 -0.19627 0.05758 80 2PZ -0.01689 0.03508 -0.04512 0.06522 -0.01730 81 3S 0.00289 0.00900 -0.08626 0.10565 -0.02388 82 3PX -0.00541 0.01792 -0.04411 0.06405 -0.03063 83 3PY 0.01162 -0.03179 0.05930 -0.09559 0.02974 84 3PZ -0.00436 0.01161 -0.01543 0.03655 -0.00268 85 4XX -0.00070 0.00032 0.00906 0.00142 -0.00134 86 4YY -0.00322 0.00548 -0.00798 -0.00386 -0.00399 87 4ZZ 0.00191 -0.00453 0.00553 -0.00509 0.00711 88 4XY 0.00480 -0.00894 0.00175 -0.00929 0.00434 89 4XZ -0.00125 0.00240 -0.00115 0.00438 0.00642 90 4YZ 0.00205 -0.00380 0.00439 -0.00364 -0.00593 91 7 H 1S -0.00794 0.01733 -0.02373 -0.02720 0.00391 92 2S -0.00965 0.02285 -0.04856 -0.04072 -0.00030 93 3PX 0.00033 -0.00058 0.00122 0.00108 -0.00011 94 3PY -0.00003 0.00018 -0.00023 -0.00024 0.00014 95 3PZ 0.00009 -0.00022 0.00077 0.00073 -0.00013 96 8 H 1S -0.00033 -0.00020 -0.00151 0.00234 0.00195 97 2S 0.00012 -0.00237 0.00420 0.00689 0.00103 98 3PX 0.00015 -0.00008 0.00015 0.00012 -0.00002 99 3PY 0.00003 -0.00010 0.00003 -0.00009 0.00025 100 3PZ 0.00009 -0.00001 0.00009 -0.00006 0.00000 101 9 H 1S -0.00033 -0.00020 -0.00149 -0.00233 -0.00194 102 2S 0.00012 -0.00237 0.00423 -0.00684 -0.00101 103 3PX 0.00015 -0.00008 0.00015 -0.00013 0.00002 104 3PY -0.00003 0.00010 -0.00003 -0.00009 0.00025 105 3PZ -0.00009 0.00001 -0.00008 -0.00006 0.00001 106 10 H 1S 0.00777 -0.02023 0.01490 -0.01684 0.02893 107 2S 0.01113 -0.02453 0.03888 -0.02591 0.05840 108 3PX -0.00045 0.00099 -0.00206 0.00209 -0.00166 109 3PY 0.00067 -0.00144 0.00257 -0.00370 0.00227 110 3PZ -0.00005 0.00000 -0.00111 0.00115 -0.00024 111 11 H 1S 0.00490 -0.01080 0.01430 -0.01278 -0.00060 112 2S 0.00557 -0.01174 0.02354 -0.01440 0.01596 113 3PX -0.00009 -0.00009 0.00064 -0.00005 0.00057 114 3PY -0.00006 0.00023 -0.00073 0.00058 -0.00010 115 3PZ -0.00025 0.00045 -0.00070 0.00040 0.00005 116 12 H 1S 0.00777 -0.02023 0.01491 0.01677 -0.02894 117 2S 0.01113 -0.02454 0.03892 0.02574 -0.05849 118 3PX -0.00045 0.00099 -0.00206 -0.00209 0.00167 119 3PY -0.00067 0.00144 -0.00257 -0.00369 0.00227 120 3PZ 0.00005 0.00000 0.00111 0.00115 -0.00025 121 13 H 1S 0.00861 -0.01904 0.00311 0.03409 0.00185 122 2S 0.01027 -0.02035 0.00753 0.06661 0.00226 123 3PX -0.00059 0.00125 -0.00127 -0.00331 0.00007 124 3PY -0.00060 0.00111 -0.00198 -0.00430 0.00081 125 3PZ 0.00032 -0.00063 0.00063 0.00158 -0.00056 126 14 H 1S -0.05435 0.10499 0.15255 -0.06484 -0.20854 127 2S -0.01104 0.03026 0.14409 -0.06477 -0.19884 128 3PX 0.00314 -0.00592 0.00213 0.00213 0.00672 129 3PY -0.00134 0.00229 0.00210 0.00623 -0.00237 130 3PZ -0.00435 0.00750 0.00678 -0.00238 -0.00074 131 15 H 1S -0.05436 0.10501 0.15330 0.06457 0.20807 132 2S -0.01106 0.03029 0.14479 0.06457 0.19838 133 3PX 0.00316 -0.00594 0.00208 -0.00213 -0.00673 134 3PY 0.00134 -0.00228 -0.00209 0.00623 -0.00236 135 3PZ 0.00434 -0.00748 -0.00679 -0.00236 -0.00070 136 16 H 1S 0.00861 -0.01904 0.00309 -0.03411 -0.00195 137 2S 0.01026 -0.02034 0.00747 -0.06660 -0.00245 138 3PX -0.00059 0.00125 -0.00126 0.00331 -0.00006 139 3PY 0.00060 -0.00111 0.00198 -0.00431 0.00080 140 3PZ -0.00032 0.00062 -0.00062 0.00157 -0.00055 141 17 H 1S -0.00795 0.01732 -0.02371 0.02723 -0.00388 142 2S -0.00966 0.02284 -0.04853 0.04075 0.00035 143 3PX 0.00033 -0.00058 0.00122 -0.00108 0.00011 144 3PY 0.00003 -0.00018 0.00023 -0.00024 0.00014 145 3PZ -0.00009 0.00023 -0.00077 0.00073 -0.00013 146 18 H 1S 0.00492 -0.01086 0.01434 0.01283 0.00061 147 2S 0.00559 -0.01180 0.02360 0.01443 -0.01601 148 3PX -0.00009 -0.00008 0.00064 0.00005 -0.00058 149 3PY 0.00006 -0.00023 0.00073 0.00058 -0.00011 150 3PZ 0.00025 -0.00045 0.00070 0.00040 0.00005 66 67 68 69 70 66 3S 0.27824 67 3PX -0.02310 0.07625 68 3PY 0.00003 -0.00002 0.07696 69 3PZ 0.00001 -0.00001 -0.00314 0.07153 70 4XX -0.00496 0.00062 0.00001 0.00003 0.00058 71 4YY -0.00569 -0.00523 0.00001 0.00000 -0.00007 72 4ZZ -0.00654 0.00542 -0.00001 -0.00003 0.00031 73 4XY 0.00000 0.00000 -0.00463 0.00409 0.00000 74 4XZ 0.00000 0.00003 0.00449 0.00758 0.00000 75 4YZ -0.00070 0.00460 0.00000 -0.00002 0.00015 76 6 C 1S 0.00701 0.00835 -0.00899 0.00284 -0.00026 77 2S 0.00933 -0.02679 0.02629 -0.00822 -0.00005 78 2PX 0.06100 -0.04267 0.07283 -0.02503 -0.00840 79 2PY -0.12329 0.07162 -0.08195 0.02656 -0.00063 80 2PZ 0.03493 -0.01289 0.03135 -0.00995 0.00060 81 3S -0.00999 -0.02952 0.02831 -0.00532 -0.00019 82 3PX 0.01454 -0.01949 0.03116 -0.01430 -0.00364 83 3PY -0.03725 0.02745 -0.03956 0.01359 -0.00019 84 3PZ 0.01108 -0.00391 0.01678 -0.00224 0.00032 85 4XX 0.00046 0.00415 0.00108 -0.00086 0.00013 86 4YY 0.00578 -0.00350 -0.00070 -0.00196 -0.00036 87 4ZZ -0.00432 0.00172 -0.00261 0.00330 0.00016 88 4XY -0.01020 0.00151 -0.00426 0.00227 0.00006 89 4XZ 0.00241 -0.00068 0.00232 0.00250 -0.00023 90 4YZ -0.00386 0.00191 -0.00139 -0.00259 0.00002 91 7 H 1S 0.04355 -0.01565 -0.02653 0.01272 -0.00151 92 2S 0.04918 -0.02622 -0.03331 0.01131 -0.00180 93 3PX -0.00030 0.00050 0.00045 0.00010 0.00008 94 3PY 0.00076 -0.00015 -0.00040 0.00026 -0.00003 95 3PZ -0.00014 0.00054 0.00035 -0.00009 0.00007 96 8 H 1S 0.00746 -0.00603 0.00481 -0.00274 0.00059 97 2S 0.00490 -0.00408 0.00742 -0.00383 0.00117 98 3PX -0.00033 0.00021 0.00015 -0.00010 -0.00003 99 3PY -0.00020 -0.00007 0.00001 0.00018 -0.00001 100 3PZ -0.00042 0.00024 -0.00005 0.00006 -0.00003 101 9 H 1S 0.00744 -0.00600 -0.00477 0.00275 0.00059 102 2S 0.00488 -0.00404 -0.00736 0.00384 0.00118 103 3PX -0.00033 0.00021 -0.00015 0.00010 -0.00003 104 3PY 0.00020 0.00007 0.00001 0.00018 0.00001 105 3PZ 0.00042 -0.00024 -0.00005 0.00006 0.00003 106 10 H 1S -0.02774 0.00432 -0.01757 0.01654 0.00072 107 2S -0.02925 0.01230 -0.01781 0.02790 0.00077 108 3PX 0.00068 -0.00092 0.00097 -0.00074 -0.00015 109 3PY -0.00182 0.00129 -0.00160 0.00104 -0.00002 110 3PZ -0.00063 -0.00032 -0.00016 0.00012 0.00004 111 11 H 1S -0.02645 0.00250 -0.01318 0.00405 -0.00024 112 2S -0.02596 0.00520 -0.01359 0.01150 -0.00029 113 3PX -0.00025 0.00038 -0.00029 0.00036 0.00010 114 3PY 0.00096 -0.00052 0.00051 -0.00028 -0.00002 115 3PZ 0.00095 -0.00033 0.00048 -0.00010 -0.00005 116 12 H 1S -0.02774 0.00433 0.01757 -0.01655 0.00071 117 2S -0.02927 0.01231 0.01778 -0.02794 0.00074 118 3PX 0.00069 -0.00092 -0.00097 0.00074 -0.00015 119 3PY 0.00182 -0.00129 -0.00160 0.00104 0.00002 120 3PZ 0.00062 0.00032 -0.00016 0.00012 -0.00004 121 13 H 1S -0.04067 0.00921 0.01485 -0.00055 -0.00316 122 2S -0.03718 0.01024 0.02522 0.00035 -0.00295 123 3PX 0.00177 -0.00078 -0.00177 0.00019 -0.00006 124 3PY 0.00018 -0.00057 -0.00164 0.00032 -0.00013 125 3PZ -0.00095 0.00025 0.00082 -0.00034 -0.00005 126 14 H 1S 0.08453 0.06510 -0.02929 -0.08633 -0.00121 127 2S 0.01491 0.06218 -0.02936 -0.08203 0.00057 128 3PX -0.00557 0.00102 0.00096 0.00278 0.00014 129 3PY 0.00200 0.00083 0.00274 -0.00112 -0.00003 130 3PZ 0.00633 0.00290 -0.00105 -0.00027 -0.00011 131 15 H 1S 0.08452 0.06541 0.02917 0.08611 -0.00114 132 2S 0.01491 0.06248 0.02927 0.08181 0.00065 133 3PX -0.00560 0.00100 -0.00096 -0.00279 0.00014 134 3PY -0.00199 -0.00083 0.00275 -0.00111 0.00003 135 3PZ -0.00631 -0.00290 -0.00104 -0.00025 0.00011 136 16 H 1S -0.04063 0.00917 -0.01490 0.00050 -0.00316 137 2S -0.03713 0.01019 -0.02526 -0.00043 -0.00295 138 3PX 0.00177 -0.00077 0.00177 -0.00019 -0.00006 139 3PY -0.00018 0.00057 -0.00164 0.00031 0.00013 140 3PZ 0.00095 -0.00025 0.00082 -0.00034 0.00005 141 17 H 1S 0.04361 -0.01569 0.02658 -0.01268 -0.00151 142 2S 0.04924 -0.02626 0.03337 -0.01125 -0.00179 143 3PX -0.00030 0.00050 -0.00045 -0.00010 0.00008 144 3PY -0.00076 0.00015 -0.00040 0.00026 0.00003 145 3PZ 0.00014 -0.00053 0.00035 -0.00009 -0.00007 146 18 H 1S -0.02651 0.00246 0.01324 -0.00405 -0.00024 147 2S -0.02602 0.00517 0.01364 -0.01153 -0.00029 148 3PX -0.00025 0.00038 0.00029 -0.00036 0.00010 149 3PY -0.00096 0.00052 0.00051 -0.00029 0.00002 150 3PZ -0.00095 0.00032 0.00048 -0.00010 0.00005 71 72 73 74 75 71 4YY 0.00136 72 4ZZ -0.00033 0.00089 73 4XY 0.00000 0.00000 0.00097 74 4XZ 0.00000 0.00000 0.00014 0.00144 75 4YZ -0.00039 0.00019 0.00000 0.00000 0.00056 76 6 C 1S -0.00368 0.00190 0.00446 -0.00137 0.00215 77 2S 0.00603 -0.00437 -0.00843 0.00239 -0.00395 78 2PX 0.00876 -0.00498 -0.00114 0.00072 -0.00468 79 2PY 0.00392 0.00512 0.00909 -0.00486 0.00381 80 2PZ 0.00337 -0.00700 -0.00479 -0.00630 0.00576 81 3S 0.00701 -0.00451 -0.00892 0.00324 -0.00366 82 3PX 0.00431 -0.00194 -0.00113 -0.00035 -0.00232 83 3PY 0.00105 0.00199 0.00451 -0.00236 0.00148 84 3PZ 0.00154 -0.00294 -0.00232 -0.00196 0.00273 85 4XX -0.00039 0.00022 -0.00012 -0.00021 0.00044 86 4YY 0.00042 -0.00047 0.00028 -0.00051 -0.00012 87 4ZZ -0.00048 0.00057 0.00042 0.00051 -0.00010 88 4XY 0.00043 0.00014 0.00044 -0.00016 0.00005 89 4XZ 0.00010 -0.00001 0.00020 0.00058 -0.00023 90 4YZ 0.00003 0.00022 0.00000 -0.00038 0.00010 91 7 H 1S 0.00069 -0.00053 -0.00074 -0.00123 -0.00127 92 2S 0.00135 -0.00145 -0.00081 -0.00185 -0.00203 93 3PX -0.00006 0.00003 0.00003 0.00003 0.00008 94 3PY 0.00002 0.00000 -0.00002 -0.00001 -0.00002 95 3PZ -0.00003 -0.00001 0.00003 0.00003 0.00005 96 8 H 1S -0.00043 0.00001 -0.00070 0.00039 0.00039 97 2S -0.00140 0.00048 -0.00109 0.00048 0.00051 98 3PX 0.00004 0.00001 -0.00001 0.00000 -0.00002 99 3PY 0.00000 0.00001 0.00005 0.00001 0.00000 100 3PZ 0.00001 0.00001 0.00001 0.00000 -0.00002 101 9 H 1S -0.00044 0.00002 0.00070 -0.00038 0.00039 102 2S -0.00140 0.00049 0.00109 -0.00048 0.00051 103 3PX 0.00004 0.00001 0.00001 0.00000 -0.00002 104 3PY 0.00000 -0.00001 0.00005 0.00001 0.00000 105 3PZ -0.00001 -0.00001 0.00001 0.00000 0.00002 106 10 H 1S -0.00147 0.00378 0.00054 0.00625 -0.00451 107 2S -0.00319 0.00480 0.00266 0.00686 -0.00310 108 3PX 0.00018 -0.00007 -0.00004 0.00001 -0.00014 109 3PY 0.00008 0.00007 0.00020 -0.00003 0.00007 110 3PZ 0.00008 0.00000 -0.00017 0.00018 -0.00019 111 11 H 1S -0.00089 0.00152 0.00052 -0.00025 0.00005 112 2S -0.00155 0.00232 0.00154 0.00110 -0.00044 113 3PX -0.00006 -0.00002 -0.00008 -0.00003 0.00010 114 3PY 0.00003 -0.00003 0.00001 0.00005 -0.00001 115 3PZ 0.00004 -0.00002 0.00005 0.00005 -0.00007 116 12 H 1S -0.00149 0.00382 -0.00055 -0.00626 -0.00449 117 2S -0.00320 0.00484 -0.00266 -0.00686 -0.00307 118 3PX 0.00018 -0.00007 0.00004 -0.00002 -0.00014 119 3PY -0.00009 -0.00007 0.00020 -0.00003 -0.00007 120 3PZ -0.00008 0.00000 -0.00018 0.00018 0.00019 121 13 H 1S 0.00826 -0.00182 -0.00145 0.00313 -0.00051 122 2S 0.00674 -0.00140 -0.00353 0.00414 0.00021 123 3PX -0.00009 -0.00001 0.00001 -0.00011 -0.00004 124 3PY 0.00033 -0.00016 0.00021 -0.00005 -0.00011 125 3PZ 0.00003 0.00010 -0.00010 -0.00011 -0.00013 126 14 H 1S -0.00795 0.00292 -0.00339 -0.01204 0.00412 127 2S -0.00663 0.00434 -0.00340 -0.01241 0.00395 128 3PX 0.00003 0.00020 0.00010 0.00035 0.00007 129 3PY -0.00015 0.00005 -0.00025 0.00006 0.00002 130 3PZ -0.00038 0.00005 0.00006 -0.00010 0.00019 131 15 H 1S -0.00796 0.00286 0.00339 0.01206 0.00408 132 2S -0.00664 0.00427 0.00339 0.01242 0.00391 133 3PX 0.00003 0.00020 -0.00010 -0.00035 0.00007 134 3PY 0.00015 -0.00005 -0.00025 0.00006 -0.00002 135 3PZ 0.00038 -0.00005 0.00006 -0.00010 -0.00019 136 16 H 1S 0.00825 -0.00181 0.00146 -0.00314 -0.00048 137 2S 0.00673 -0.00138 0.00353 -0.00415 0.00023 138 3PX -0.00009 -0.00001 -0.00001 0.00011 -0.00004 139 3PY -0.00033 0.00017 0.00021 -0.00005 0.00011 140 3PZ -0.00003 -0.00010 -0.00010 -0.00011 0.00013 141 17 H 1S 0.00070 -0.00053 0.00073 0.00122 -0.00127 142 2S 0.00136 -0.00146 0.00081 0.00184 -0.00203 143 3PX -0.00006 0.00003 -0.00003 -0.00003 0.00008 144 3PY -0.00002 0.00000 -0.00002 -0.00001 0.00002 145 3PZ 0.00003 0.00001 0.00003 0.00003 -0.00005 146 18 H 1S -0.00089 0.00152 -0.00051 0.00026 0.00006 147 2S -0.00155 0.00234 -0.00154 -0.00109 -0.00042 148 3PX -0.00006 -0.00003 0.00008 0.00003 0.00010 149 3PY -0.00003 0.00003 0.00001 0.00005 0.00001 150 3PZ -0.00004 0.00002 0.00005 0.00005 0.00007 76 77 78 79 80 76 6 C 1S 2.05173 77 2S -0.05494 0.30880 78 2PX 0.00002 -0.00075 0.38669 79 2PY -0.00026 -0.00155 0.00684 0.38974 80 2PZ -0.00014 0.00343 0.00311 0.00482 0.39322 81 3S -0.18515 0.27828 -0.00894 -0.02236 0.01236 82 3PX 0.00267 -0.00097 0.16692 -0.00274 0.00363 83 3PY 0.00610 -0.00371 -0.00357 0.16496 0.00167 84 3PZ -0.00352 0.00399 -0.00252 -0.00229 0.16861 85 4XX -0.01430 -0.00715 -0.00646 -0.00032 0.00973 86 4YY -0.01412 -0.00686 0.01475 0.00325 0.00765 87 4ZZ -0.01365 -0.00774 -0.00770 -0.00219 -0.01872 88 4XY 0.00031 0.00018 0.00078 0.01666 -0.00008 89 4XZ 0.00030 -0.00016 0.00942 -0.00070 -0.00889 90 4YZ 0.00046 -0.00046 -0.00034 0.00678 -0.00087 91 7 H 1S -0.00228 0.00597 -0.00138 -0.00523 -0.00361 92 2S -0.00329 0.00993 -0.00419 -0.01607 -0.00274 93 3PX 0.00012 -0.00007 -0.00018 0.00027 0.00014 94 3PY 0.00014 -0.00010 0.00012 -0.00010 -0.00012 95 3PZ -0.00005 -0.00005 -0.00006 0.00002 -0.00035 96 8 H 1S -0.00695 0.01674 -0.03022 -0.00397 0.01122 97 2S -0.00910 0.02203 -0.05474 -0.01467 0.01124 98 3PX 0.00025 -0.00033 0.00100 0.00013 -0.00049 99 3PY 0.00021 -0.00041 0.00104 0.00035 -0.00063 100 3PZ 0.00010 -0.00039 0.00076 0.00004 -0.00056 101 9 H 1S 0.00174 -0.00088 0.00107 0.00340 0.00378 102 2S 0.00075 -0.00067 -0.00827 0.00541 -0.00703 103 3PX 0.00018 -0.00050 0.00111 0.00027 -0.00054 104 3PY 0.00003 -0.00029 0.00048 0.00017 -0.00044 105 3PZ 0.00003 0.00013 -0.00030 0.00008 0.00037 106 10 H 1S -0.05367 0.10332 -0.05345 -0.01141 -0.26000 107 2S -0.01006 0.02850 -0.05062 -0.01364 -0.24734 108 3PX -0.00119 0.00184 0.00676 0.00036 -0.00241 109 3PY -0.00036 0.00013 0.00037 0.00747 0.00012 110 3PZ -0.00538 0.00961 -0.00251 -0.00002 -0.00636 111 11 H 1S 0.00776 -0.02039 0.01407 -0.00007 -0.03203 112 2S 0.01176 -0.02572 0.02285 0.00410 -0.07522 113 3PX -0.00078 0.00173 -0.00401 -0.00004 0.00365 114 3PY 0.00004 -0.00001 0.00020 -0.00029 0.00002 115 3PZ 0.00026 -0.00048 0.00251 0.00005 -0.00215 116 12 H 1S 0.00081 0.00264 0.00063 0.00118 0.00148 117 2S -0.00068 0.00417 -0.00501 0.00161 0.00633 118 3PX -0.00007 0.00000 0.00017 -0.00009 0.00011 119 3PY 0.00026 -0.00054 -0.00040 0.00132 -0.00078 120 3PZ -0.00013 0.00010 0.00002 -0.00046 0.00007 121 13 H 1S -0.00658 0.01310 0.01543 -0.02835 0.00698 122 2S -0.00811 0.01586 0.01928 -0.04874 0.01626 123 3PX 0.00020 -0.00043 -0.00033 0.00115 -0.00029 124 3PY 0.00024 -0.00041 -0.00028 0.00108 -0.00021 125 3PZ -0.00020 0.00030 0.00049 -0.00069 0.00031 126 14 H 1S 0.00838 -0.01956 -0.02264 0.02431 0.01267 127 2S 0.01092 -0.02177 -0.04769 0.04928 0.02262 128 3PX 0.00049 -0.00085 -0.00241 0.00267 -0.00038 129 3PY -0.00065 0.00130 0.00285 -0.00393 -0.00007 130 3PZ 0.00039 -0.00090 -0.00106 0.00132 0.00025 131 15 H 1S 0.00757 -0.02056 -0.02526 0.01016 -0.02305 132 2S 0.01012 -0.02325 -0.04731 0.02031 -0.05138 133 3PX 0.00052 -0.00087 -0.00230 0.00260 -0.00121 134 3PY -0.00075 0.00165 0.00326 -0.00307 0.00217 135 3PZ 0.00006 -0.00004 -0.00055 0.00106 -0.00081 136 16 H 1S -0.05488 0.10635 0.13610 0.22214 0.05501 137 2S -0.01303 0.03315 0.13048 0.21006 0.05338 138 3PX 0.00285 -0.00500 0.00340 -0.00605 -0.00120 139 3PY 0.00469 -0.00831 -0.00606 -0.00317 -0.00189 140 3PZ 0.00118 -0.00165 -0.00118 -0.00202 0.00720 141 17 H 1S 0.00830 -0.01884 0.02847 -0.01648 -0.00670 142 2S 0.01030 -0.02085 0.05901 -0.03207 -0.01212 143 3PX -0.00076 0.00138 -0.00490 0.00099 0.00203 144 3PY -0.00014 0.00039 -0.00007 0.00003 -0.00005 145 3PZ 0.00056 -0.00111 0.00292 -0.00071 -0.00159 146 18 H 1S 0.00062 -0.00247 -0.00150 0.00478 0.01108 147 2S -0.00194 0.00234 -0.01123 -0.00038 0.00778 148 3PX -0.00008 -0.00003 -0.00048 0.00039 -0.00026 149 3PY -0.00017 -0.00017 0.00022 -0.00014 -0.00110 150 3PZ 0.00016 -0.00042 0.00005 0.00055 0.00029 81 82 83 84 85 81 3S 0.27473 82 3PX -0.00492 0.07673 83 3PY -0.01467 -0.00548 0.07267 84 3PZ 0.01074 -0.00079 -0.00166 0.07401 85 4XX -0.00550 -0.00254 -0.00021 0.00415 0.00109 86 4YY -0.00576 0.00604 0.00164 0.00278 0.00008 87 4ZZ -0.00617 -0.00314 -0.00081 -0.00781 -0.00026 88 4XY 0.00014 0.00062 0.00671 -0.00022 -0.00016 89 4XZ -0.00003 0.00338 -0.00029 -0.00360 -0.00037 90 4YZ -0.00091 -0.00012 0.00272 -0.00045 0.00005 91 7 H 1S 0.00736 0.00923 0.00399 -0.00439 -0.00032 92 2S 0.01246 0.00882 -0.00037 -0.00437 -0.00066 93 3PX -0.00030 -0.00002 0.00027 0.00014 0.00005 94 3PY -0.00002 0.00025 0.00000 -0.00015 -0.00002 95 3PZ -0.00034 0.00001 -0.00002 -0.00024 0.00000 96 8 H 1S 0.03160 -0.02585 0.00959 0.00865 -0.00053 97 2S 0.03709 -0.03817 0.00424 0.00910 -0.00024 98 3PX 0.00015 0.00036 0.00012 -0.00034 0.00003 99 3PY -0.00042 0.00051 0.00032 -0.00020 0.00002 100 3PZ -0.00038 0.00050 -0.00030 -0.00045 0.00002 101 9 H 1S -0.01957 0.00757 0.00368 0.00764 -0.00101 102 2S -0.02143 0.00283 0.00485 0.00173 -0.00187 103 3PX -0.00097 0.00093 -0.00013 -0.00022 0.00005 104 3PY -0.00029 0.00027 0.00015 -0.00029 0.00009 105 3PZ -0.00008 -0.00010 0.00036 0.00038 0.00002 106 10 H 1S 0.09069 -0.02473 -0.00500 -0.10933 -0.00832 107 2S 0.02026 -0.02296 -0.00552 -0.10352 -0.00704 108 3PX 0.00147 0.00294 0.00002 -0.00114 -0.00023 109 3PY -0.00027 0.00005 0.00318 -0.00005 -0.00002 110 3PZ 0.00879 -0.00116 -0.00007 -0.00261 -0.00031 111 11 H 1S -0.03532 0.02098 -0.00386 -0.01793 -0.00360 112 2S -0.03808 0.02030 -0.00116 -0.03361 -0.00559 113 3PX 0.00202 -0.00190 0.00003 0.00179 0.00004 114 3PY -0.00038 -0.00010 -0.00009 0.00003 0.00000 115 3PZ 0.00036 0.00031 0.00016 -0.00063 -0.00011 116 12 H 1S -0.01304 0.00672 0.00595 -0.00542 0.00120 117 2S -0.00871 0.00280 0.00492 -0.00234 0.00172 118 3PX 0.00048 0.00023 -0.00006 0.00007 -0.00003 119 3PY -0.00123 -0.00040 0.00096 -0.00060 -0.00013 120 3PZ 0.00072 -0.00015 -0.00051 0.00023 0.00000 121 13 H 1S 0.04258 0.01484 -0.02341 0.01188 0.00084 122 2S 0.04718 0.01645 -0.03406 0.01541 0.00121 123 3PX -0.00065 -0.00023 0.00062 -0.00037 -0.00006 124 3PY 0.00017 0.00002 0.00044 0.00002 -0.00004 125 3PZ 0.00033 0.00051 -0.00035 0.00005 0.00005 126 14 H 1S -0.03596 -0.01002 0.01343 0.00130 0.00475 127 2S -0.03418 -0.01772 0.02211 0.00606 0.00469 128 3PX -0.00041 -0.00099 0.00093 0.00004 0.00005 129 3PY 0.00101 0.00127 -0.00178 0.00003 0.00005 130 3PZ -0.00165 -0.00085 0.00088 0.00004 0.00017 131 15 H 1S -0.02663 -0.02257 0.00810 -0.00506 0.00285 132 2S -0.02449 -0.02979 0.00916 -0.01575 0.00189 133 3PX -0.00065 -0.00065 0.00084 -0.00054 0.00006 134 3PY 0.00196 0.00164 -0.00165 0.00106 0.00000 135 3PZ 0.00057 0.00014 0.00027 -0.00041 -0.00018 136 16 H 1S 0.08539 0.05613 0.09074 0.02001 -0.00351 137 2S 0.01757 0.05435 0.08631 0.01794 -0.00195 138 3PX -0.00431 0.00159 -0.00261 -0.00049 0.00005 139 3PY -0.00745 -0.00255 -0.00111 -0.00081 0.00021 140 3PZ -0.00123 -0.00047 -0.00082 0.00313 0.00024 141 17 H 1S -0.03632 0.01019 -0.00486 -0.00843 0.00430 142 2S -0.03147 0.01910 -0.01138 -0.00918 0.00212 143 3PX 0.00083 -0.00211 0.00047 0.00078 0.00016 144 3PY 0.00128 -0.00041 -0.00002 0.00030 -0.00026 145 3PZ -0.00152 0.00153 -0.00039 -0.00083 -0.00013 146 18 H 1S 0.00411 -0.00838 0.00039 0.00957 0.00083 147 2S 0.00926 -0.01214 -0.00016 0.00733 0.00110 148 3PX -0.00026 -0.00050 0.00028 -0.00005 0.00000 149 3PY -0.00034 -0.00002 -0.00037 -0.00048 -0.00003 150 3PZ -0.00040 -0.00027 0.00014 0.00027 0.00003 86 87 88 89 90 86 4YY 0.00132 87 4ZZ -0.00056 0.00174 88 4XY 0.00016 -0.00008 0.00116 89 4XZ 0.00016 0.00020 -0.00001 0.00070 90 4YZ 0.00003 -0.00005 0.00017 -0.00013 0.00030 91 7 H 1S 0.00047 0.00021 0.00018 -0.00018 -0.00093 92 2S 0.00086 -0.00022 0.00046 -0.00034 -0.00138 93 3PX -0.00004 0.00001 0.00003 0.00000 0.00000 94 3PY 0.00002 0.00001 -0.00003 0.00000 0.00000 95 3PZ -0.00003 0.00002 -0.00003 0.00001 0.00000 96 8 H 1S -0.00083 0.00032 -0.00204 -0.00045 0.00033 97 2S -0.00214 0.00071 -0.00310 -0.00093 0.00043 98 3PX 0.00004 -0.00004 0.00006 0.00003 -0.00002 99 3PY 0.00003 0.00001 0.00011 0.00004 -0.00003 100 3PZ 0.00001 -0.00002 0.00007 0.00001 -0.00002 101 9 H 1S 0.00001 0.00162 -0.00020 -0.00002 0.00040 102 2S -0.00077 0.00312 -0.00039 -0.00039 0.00043 103 3PX 0.00005 -0.00004 0.00011 0.00004 -0.00001 104 3PY 0.00003 -0.00007 0.00009 0.00004 -0.00004 105 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00967 0.01214 -0.00024 0.00476 -0.00004 107 2S -0.00861 0.01441 -0.00052 0.00468 -0.00032 108 3PX 0.00019 -0.00004 0.00003 0.00018 0.00001 109 3PY 0.00007 -0.00004 0.00033 0.00001 0.00010 110 3PZ -0.00040 0.00013 0.00001 0.00009 0.00000 111 11 H 1S -0.00221 0.00887 0.00022 -0.00371 0.00015 112 2S -0.00236 0.01066 0.00052 -0.00106 0.00006 113 3PX -0.00012 -0.00010 0.00000 -0.00013 -0.00001 114 3PY 0.00001 -0.00001 -0.00021 0.00001 0.00006 115 3PZ 0.00017 -0.00014 0.00001 0.00033 0.00000 116 12 H 1S -0.00024 -0.00008 -0.00044 -0.00082 0.00099 117 2S -0.00074 -0.00035 -0.00070 -0.00160 0.00161 118 3PX 0.00006 0.00000 0.00003 0.00002 -0.00003 119 3PY 0.00011 0.00007 0.00009 0.00002 -0.00004 120 3PZ -0.00005 -0.00001 -0.00001 0.00001 -0.00001 121 13 H 1S -0.00190 -0.00017 -0.00083 0.00044 -0.00004 122 2S -0.00236 -0.00063 -0.00142 0.00045 -0.00057 123 3PX 0.00010 -0.00001 0.00006 -0.00002 0.00000 124 3PY 0.00008 0.00001 0.00007 0.00000 0.00000 125 3PZ -0.00003 -0.00002 -0.00004 -0.00001 0.00001 126 14 H 1S 0.00147 -0.00294 -0.00318 -0.00443 0.00403 127 2S 0.00015 -0.00227 -0.00067 -0.00558 0.00465 128 3PX -0.00025 0.00019 0.00020 0.00005 -0.00002 129 3PY -0.00005 -0.00006 -0.00026 0.00007 -0.00003 130 3PZ 0.00002 -0.00002 -0.00013 -0.00002 0.00002 131 15 H 1S -0.00476 0.00467 -0.00222 0.00464 -0.00338 132 2S -0.00672 0.00690 -0.00069 0.00415 -0.00248 133 3PX -0.00008 0.00003 0.00015 -0.00018 0.00021 134 3PY 0.00002 -0.00018 -0.00009 0.00001 -0.00001 135 3PZ 0.00004 0.00005 0.00024 -0.00006 0.00005 136 16 H 1S 0.00637 -0.00920 0.01051 0.00154 0.00326 137 2S 0.00803 -0.00796 0.01055 0.00137 0.00304 138 3PX 0.00013 0.00012 -0.00023 0.00014 -0.00011 139 3PY -0.00010 0.00040 -0.00014 -0.00011 -0.00003 140 3PZ 0.00010 -0.00027 -0.00012 -0.00019 -0.00003 141 17 H 1S 0.00152 -0.00260 -0.00678 0.00049 0.00156 142 2S 0.00306 -0.00285 -0.00679 0.00245 0.00096 143 3PX -0.00019 -0.00001 -0.00014 -0.00023 0.00008 144 3PY 0.00000 0.00010 0.00009 0.00008 -0.00002 145 3PZ 0.00004 0.00021 -0.00008 0.00000 0.00001 146 18 H 1S -0.00001 -0.00039 0.00050 -0.00009 0.00080 147 2S -0.00070 -0.00018 -0.00021 -0.00058 0.00105 148 3PX -0.00002 0.00001 0.00000 -0.00001 0.00001 149 3PY -0.00003 0.00005 -0.00002 0.00003 0.00003 150 3PZ 0.00002 -0.00002 0.00003 0.00001 0.00003 91 92 93 94 95 91 7 H 1S 0.21907 92 2S 0.18682 0.17557 93 3PX 0.00416 0.00280 0.00022 94 3PY 0.00699 0.00475 0.00013 0.00036 95 3PZ -0.00127 -0.00086 -0.00003 -0.00005 0.00016 96 8 H 1S -0.02428 -0.02780 -0.00055 -0.00044 -0.00032 97 2S -0.03087 -0.03427 -0.00036 -0.00089 -0.00076 98 3PX -0.00031 -0.00053 -0.00005 0.00005 0.00002 99 3PY -0.00011 0.00036 0.00005 -0.00009 -0.00004 100 3PZ 0.00064 0.00082 0.00002 -0.00002 -0.00002 101 9 H 1S 0.00047 0.00697 0.00075 -0.00073 0.00040 102 2S 0.00657 0.01226 0.00125 -0.00093 0.00058 103 3PX -0.00005 0.00010 -0.00002 0.00003 0.00001 104 3PY 0.00108 0.00152 0.00007 -0.00006 -0.00001 105 3PZ -0.00004 0.00014 0.00002 -0.00003 0.00000 106 10 H 1S 0.00313 0.00329 -0.00008 0.00002 0.00024 107 2S -0.00272 -0.00505 0.00002 -0.00006 0.00025 108 3PX 0.00002 -0.00001 -0.00001 0.00000 0.00000 109 3PY 0.00027 0.00014 0.00001 0.00000 0.00002 110 3PZ 0.00023 0.00037 0.00000 0.00000 0.00001 111 11 H 1S 0.00013 -0.00482 0.00003 0.00000 0.00020 112 2S -0.00084 -0.00612 0.00013 0.00001 0.00032 113 3PX -0.00017 -0.00019 0.00000 0.00001 0.00000 114 3PY -0.00055 -0.00088 -0.00003 0.00002 0.00002 115 3PZ -0.00021 -0.00011 -0.00001 0.00001 0.00000 116 12 H 1S -0.01266 -0.01320 -0.00020 -0.00046 -0.00068 117 2S -0.01515 -0.01553 -0.00041 -0.00065 -0.00142 118 3PX 0.00040 0.00086 -0.00008 0.00000 -0.00007 119 3PY 0.00048 0.00073 -0.00001 0.00000 -0.00001 120 3PZ 0.00061 0.00077 -0.00004 0.00001 -0.00003 121 13 H 1S -0.01483 -0.01383 -0.00071 -0.00011 0.00025 122 2S -0.01383 -0.01207 -0.00122 0.00010 0.00020 123 3PX 0.00071 0.00123 -0.00010 0.00002 -0.00005 124 3PY -0.00011 0.00010 -0.00002 0.00000 0.00000 125 3PZ -0.00025 -0.00020 -0.00005 0.00000 -0.00003 126 14 H 1S -0.00026 -0.00363 0.00021 -0.00009 0.00012 127 2S -0.00486 -0.00875 0.00038 -0.00024 -0.00006 128 3PX -0.00052 -0.00089 0.00002 0.00000 0.00002 129 3PY -0.00039 -0.00070 0.00003 0.00000 0.00002 130 3PZ 0.00001 -0.00019 0.00000 0.00000 0.00001 131 15 H 1S -0.00987 -0.02267 0.00057 -0.00009 0.00045 132 2S -0.02369 -0.03732 0.00074 -0.00037 0.00060 133 3PX -0.00038 -0.00049 0.00002 -0.00001 0.00001 134 3PY -0.00054 -0.00069 0.00003 -0.00001 0.00002 135 3PZ 0.00027 0.00068 -0.00002 0.00000 -0.00002 136 16 H 1S 0.00047 -0.00227 0.00005 -0.00013 -0.00019 137 2S -0.00227 -0.00314 -0.00002 -0.00019 -0.00021 138 3PX -0.00005 0.00002 0.00001 0.00000 0.00000 139 3PY 0.00013 0.00019 0.00000 0.00001 0.00000 140 3PZ -0.00019 -0.00021 0.00000 0.00000 0.00000 141 17 H 1S -0.00834 -0.01647 -0.00059 0.00050 0.00017 142 2S -0.01647 -0.02382 -0.00093 0.00060 0.00041 143 3PX -0.00059 -0.00093 -0.00003 0.00002 0.00001 144 3PY -0.00050 -0.00060 -0.00002 0.00002 0.00001 145 3PZ -0.00017 -0.00041 -0.00001 0.00001 0.00001 146 18 H 1S -0.02286 -0.04783 0.00129 0.00082 -0.00516 147 2S -0.05020 -0.05902 0.00002 -0.00112 -0.00450 148 3PX -0.00287 -0.00232 0.00003 -0.00015 0.00008 149 3PY -0.00444 -0.00418 -0.00011 -0.00007 0.00004 150 3PZ 0.00172 -0.00055 0.00016 0.00020 -0.00016 96 97 98 99 100 96 8 H 1S 0.21898 97 2S 0.18730 0.17802 98 3PX 0.00501 0.00338 0.00025 99 3PY 0.00188 0.00122 0.00004 0.00016 100 3PZ -0.00610 -0.00409 -0.00013 -0.00006 0.00033 101 9 H 1S -0.02282 -0.04874 -0.00260 0.00143 -0.00457 102 2S -0.04874 -0.05737 -0.00382 0.00092 -0.00258 103 3PX -0.00260 -0.00383 0.00000 0.00003 -0.00008 104 3PY -0.00143 -0.00091 -0.00003 0.00008 0.00013 105 3PZ 0.00457 0.00258 0.00008 0.00013 -0.00029 106 10 H 1S 0.00310 0.00842 -0.00006 0.00010 0.00004 107 2S -0.00354 0.00095 -0.00036 0.00018 -0.00003 108 3PX -0.00028 -0.00068 0.00003 0.00002 0.00002 109 3PY -0.00037 -0.00066 0.00001 0.00001 0.00001 110 3PZ 0.00037 0.00069 -0.00001 -0.00001 -0.00001 111 11 H 1S -0.02465 -0.02810 -0.00065 0.00019 0.00040 112 2S -0.03017 -0.03206 -0.00128 0.00001 0.00013 113 3PX 0.00024 0.00072 -0.00006 -0.00005 -0.00003 114 3PY -0.00009 0.00024 -0.00006 -0.00008 -0.00003 115 3PZ 0.00072 0.00082 0.00000 -0.00002 -0.00002 116 12 H 1S 0.00175 0.01206 -0.00007 0.00010 0.00013 117 2S 0.01529 0.02701 0.00007 0.00036 0.00000 118 3PX -0.00046 -0.00038 0.00000 -0.00001 0.00002 119 3PY 0.00007 -0.00001 -0.00001 0.00001 0.00000 120 3PZ -0.00001 -0.00022 0.00001 0.00000 0.00000 121 13 H 1S -0.00028 -0.00488 0.00052 -0.00039 -0.00001 122 2S -0.00367 -0.00880 0.00089 -0.00070 0.00020 123 3PX -0.00021 -0.00039 0.00002 -0.00003 0.00000 124 3PY -0.00009 -0.00024 0.00000 0.00000 0.00000 125 3PZ -0.00012 0.00006 0.00002 -0.00002 0.00001 126 14 H 1S -0.00076 0.00189 -0.00008 -0.00016 -0.00001 127 2S 0.00191 0.00659 -0.00018 -0.00004 -0.00005 128 3PX 0.00008 0.00018 0.00000 0.00000 0.00000 129 3PY -0.00016 -0.00004 0.00000 0.00000 0.00000 130 3PZ 0.00001 0.00005 0.00000 0.00000 0.00000 131 15 H 1S 0.00239 0.00511 -0.00004 0.00011 -0.00003 132 2S 0.00511 0.00953 -0.00013 0.00017 -0.00012 133 3PX 0.00004 0.00013 0.00000 0.00000 0.00000 134 3PY -0.00011 -0.00017 0.00000 0.00000 0.00000 135 3PZ -0.00003 -0.00012 0.00000 0.00000 0.00000 136 16 H 1S -0.00985 -0.02365 0.00038 0.00054 0.00027 137 2S -0.02264 -0.03726 0.00049 0.00069 0.00068 138 3PX -0.00057 -0.00074 0.00002 0.00003 0.00002 139 3PY 0.00008 0.00037 -0.00001 -0.00001 0.00000 140 3PZ 0.00045 0.00060 -0.00001 -0.00002 -0.00002 141 17 H 1S 0.00049 0.00660 -0.00005 -0.00108 0.00004 142 2S 0.00700 0.01230 0.00010 -0.00152 -0.00014 143 3PX 0.00075 0.00126 -0.00002 -0.00007 -0.00002 144 3PY 0.00073 0.00093 -0.00003 -0.00006 -0.00003 145 3PZ -0.00040 -0.00058 -0.00001 -0.00001 0.00000 146 18 H 1S 0.02565 0.04651 -0.00032 0.00127 0.00045 147 2S 0.04736 0.06817 -0.00002 0.00154 0.00014 148 3PX 0.00106 0.00119 -0.00002 0.00005 -0.00001 149 3PY -0.00089 -0.00090 0.00002 -0.00007 -0.00001 150 3PZ 0.00000 0.00049 0.00000 0.00001 0.00001 101 102 103 104 105 101 9 H 1S 0.21897 102 2S 0.18730 0.17801 103 3PX 0.00501 0.00338 0.00025 104 3PY -0.00188 -0.00122 -0.00004 0.00016 105 3PZ 0.00610 0.00409 0.00013 -0.00006 0.00033 106 10 H 1S 0.00177 0.01208 -0.00007 -0.00010 -0.00013 107 2S 0.01531 0.02703 0.00007 -0.00036 0.00000 108 3PX -0.00046 -0.00038 0.00000 0.00001 -0.00002 109 3PY -0.00007 0.00001 0.00001 0.00001 0.00000 110 3PZ 0.00001 0.00022 -0.00001 0.00000 0.00000 111 11 H 1S 0.02563 0.04648 -0.00032 -0.00126 -0.00045 112 2S 0.04734 0.06813 -0.00002 -0.00154 -0.00014 113 3PX 0.00106 0.00119 -0.00002 -0.00005 0.00001 114 3PY 0.00089 0.00090 -0.00002 -0.00007 -0.00001 115 3PZ 0.00000 -0.00049 0.00000 0.00001 0.00001 116 12 H 1S 0.00312 0.00847 -0.00006 -0.00010 -0.00004 117 2S -0.00350 0.00101 -0.00036 -0.00018 0.00003 118 3PX -0.00028 -0.00068 0.00003 -0.00002 -0.00002 119 3PY 0.00037 0.00066 -0.00001 0.00001 0.00001 120 3PZ -0.00038 -0.00070 0.00001 -0.00001 -0.00001 121 13 H 1S -0.00986 -0.02366 0.00038 -0.00054 -0.00027 122 2S -0.02265 -0.03727 0.00049 -0.00069 -0.00068 123 3PX -0.00057 -0.00074 0.00002 -0.00003 -0.00002 124 3PY -0.00009 -0.00037 0.00001 -0.00001 0.00000 125 3PZ -0.00045 -0.00060 0.00001 -0.00002 -0.00002 126 14 H 1S 0.00239 0.00509 -0.00004 -0.00011 0.00003 127 2S 0.00509 0.00948 -0.00013 -0.00017 0.00012 128 3PX 0.00004 0.00013 0.00000 0.00000 0.00000 129 3PY 0.00011 0.00017 0.00000 0.00000 0.00000 130 3PZ 0.00003 0.00012 0.00000 0.00000 0.00000 131 15 H 1S -0.00074 0.00194 -0.00008 0.00016 0.00001 132 2S 0.00192 0.00664 -0.00018 0.00004 0.00005 133 3PX 0.00008 0.00018 0.00000 0.00000 0.00000 134 3PY 0.00016 0.00004 0.00000 0.00000 0.00000 135 3PZ -0.00001 -0.00006 0.00000 0.00000 0.00000 136 16 H 1S -0.00029 -0.00492 0.00052 0.00039 0.00001 137 2S -0.00369 -0.00884 0.00089 0.00070 -0.00020 138 3PX -0.00021 -0.00039 0.00002 0.00003 0.00000 139 3PY 0.00009 0.00024 0.00000 0.00000 0.00000 140 3PZ 0.00012 -0.00006 -0.00002 -0.00002 0.00001 141 17 H 1S -0.02428 -0.03088 -0.00031 0.00011 -0.00064 142 2S -0.02780 -0.03427 -0.00053 -0.00036 -0.00081 143 3PX -0.00055 -0.00036 -0.00005 -0.00005 -0.00002 144 3PY 0.00044 0.00089 -0.00005 -0.00009 -0.00002 145 3PZ 0.00032 0.00076 -0.00002 -0.00004 -0.00002 146 18 H 1S -0.02463 -0.02808 -0.00065 -0.00019 -0.00039 147 2S -0.03015 -0.03204 -0.00128 -0.00001 -0.00013 148 3PX 0.00025 0.00072 -0.00006 0.00005 0.00003 149 3PY 0.00009 -0.00024 0.00006 -0.00008 -0.00003 150 3PZ -0.00072 -0.00082 0.00000 -0.00002 -0.00002 106 107 108 109 110 106 10 H 1S 0.21875 107 2S 0.18788 0.18132 108 3PX 0.00135 0.00084 0.00015 109 3PY -0.00015 -0.00020 0.00001 0.00015 110 3PZ 0.00788 0.00524 0.00005 0.00000 0.00043 111 11 H 1S 0.02924 0.05503 0.00117 -0.00004 -0.00047 112 2S 0.05503 0.08154 0.00133 0.00006 0.00007 113 3PX -0.00117 -0.00133 -0.00009 0.00000 0.00002 114 3PY -0.00004 0.00006 0.00000 -0.00001 0.00000 115 3PZ 0.00047 -0.00007 0.00002 0.00000 0.00001 116 12 H 1S -0.00308 -0.00572 -0.00007 -0.00045 -0.00005 117 2S -0.00576 -0.00932 -0.00010 -0.00060 -0.00007 118 3PX -0.00007 -0.00010 0.00000 0.00000 0.00000 119 3PY 0.00046 0.00061 0.00000 0.00004 0.00000 120 3PZ 0.00005 0.00007 0.00000 0.00000 0.00000 121 13 H 1S 0.00012 -0.00089 0.00017 -0.00055 0.00021 122 2S -0.00486 -0.00619 0.00019 -0.00088 0.00011 123 3PX -0.00002 -0.00013 0.00000 0.00003 -0.00001 124 3PY 0.00000 0.00001 -0.00001 0.00002 -0.00001 125 3PZ -0.00020 -0.00032 0.00000 -0.00002 0.00000 126 14 H 1S -0.02467 -0.03021 -0.00024 -0.00009 -0.00072 127 2S -0.02814 -0.03210 -0.00071 0.00024 -0.00082 128 3PX 0.00065 0.00128 -0.00006 0.00006 0.00000 129 3PY 0.00019 0.00001 0.00005 -0.00008 0.00002 130 3PZ -0.00040 -0.00013 -0.00003 0.00003 -0.00002 131 15 H 1S 0.02561 0.04729 -0.00106 0.00089 0.00000 132 2S 0.04644 0.06806 -0.00119 0.00090 0.00049 133 3PX 0.00032 0.00002 -0.00002 0.00002 0.00000 134 3PY -0.00127 -0.00154 0.00005 -0.00007 -0.00001 135 3PZ 0.00045 0.00015 0.00001 0.00001 0.00001 136 16 H 1S -0.02285 -0.05020 0.00287 0.00443 0.00173 137 2S -0.04782 -0.05902 0.00232 0.00418 -0.00054 138 3PX -0.00128 -0.00002 0.00003 -0.00011 -0.00016 139 3PY -0.00081 0.00113 -0.00015 -0.00007 -0.00020 140 3PZ -0.00517 -0.00449 -0.00008 -0.00004 -0.00016 141 17 H 1S -0.01272 -0.01525 0.00039 -0.00048 -0.00061 142 2S -0.01327 -0.01563 0.00086 -0.00073 -0.00077 143 3PX -0.00020 -0.00041 -0.00008 0.00001 0.00004 144 3PY 0.00046 0.00065 0.00000 0.00000 0.00001 145 3PZ 0.00068 0.00142 0.00007 -0.00001 -0.00003 146 18 H 1S -0.00684 -0.00277 -0.00023 -0.00070 -0.00031 147 2S -0.00278 -0.00176 -0.00028 -0.00083 -0.00008 148 3PX 0.00023 0.00028 0.00000 0.00001 0.00001 149 3PY 0.00070 0.00082 0.00001 -0.00001 0.00001 150 3PZ -0.00031 -0.00008 -0.00001 -0.00001 -0.00002 111 112 113 114 115 111 11 H 1S 0.21875 112 2S 0.18788 0.18132 113 3PX -0.00135 -0.00084 0.00015 114 3PY -0.00015 -0.00020 -0.00001 0.00015 115 3PZ -0.00788 -0.00524 0.00005 0.00000 0.00043 116 12 H 1S -0.00686 -0.00278 0.00023 -0.00070 0.00031 117 2S -0.00279 -0.00176 0.00028 -0.00083 0.00008 118 3PX -0.00023 -0.00028 0.00000 -0.00001 0.00001 119 3PY 0.00070 0.00083 -0.00001 -0.00001 -0.00001 120 3PZ 0.00031 0.00008 -0.00001 0.00001 -0.00002 121 13 H 1S 0.00314 -0.00274 -0.00002 0.00027 -0.00023 122 2S 0.00331 -0.00506 0.00001 0.00014 -0.00037 123 3PX 0.00008 -0.00002 -0.00001 -0.00001 0.00000 124 3PY 0.00002 -0.00006 0.00000 0.00000 0.00000 125 3PZ -0.00024 -0.00026 0.00000 -0.00002 0.00001 126 14 H 1S 0.00309 -0.00354 0.00028 -0.00037 -0.00037 127 2S 0.00839 0.00093 0.00068 -0.00066 -0.00069 128 3PX 0.00006 0.00036 0.00003 -0.00001 -0.00001 129 3PY 0.00010 0.00018 -0.00002 0.00001 0.00001 130 3PZ -0.00004 0.00003 0.00002 -0.00001 -0.00001 131 15 H 1S 0.00178 0.01530 0.00046 -0.00007 -0.00002 132 2S 0.01206 0.02699 0.00038 0.00001 -0.00022 133 3PX 0.00007 -0.00007 0.00000 -0.00001 -0.00001 134 3PY -0.00010 -0.00036 -0.00001 0.00001 0.00000 135 3PZ 0.00013 0.00000 -0.00002 0.00000 0.00000 136 16 H 1S -0.01272 -0.01524 -0.00039 -0.00048 0.00061 137 2S -0.01327 -0.01562 -0.00086 -0.00073 0.00077 138 3PX 0.00020 0.00041 -0.00008 -0.00001 0.00004 139 3PY 0.00046 0.00065 0.00000 0.00000 -0.00001 140 3PZ -0.00068 -0.00142 0.00007 0.00001 -0.00003 141 17 H 1S -0.02285 -0.05020 -0.00287 0.00444 -0.00172 142 2S -0.04782 -0.05902 -0.00232 0.00419 0.00054 143 3PX 0.00128 0.00002 0.00003 0.00011 -0.00016 144 3PY -0.00082 0.00112 0.00015 -0.00007 0.00020 145 3PZ 0.00517 0.00449 -0.00008 0.00004 -0.00016 146 18 H 1S -0.00308 -0.00573 0.00007 -0.00045 0.00005 147 2S -0.00576 -0.00932 0.00010 -0.00060 0.00007 148 3PX 0.00007 0.00010 0.00000 0.00000 0.00000 149 3PY 0.00045 0.00060 0.00000 0.00004 0.00000 150 3PZ -0.00005 -0.00007 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.21875 117 2S 0.18789 0.18135 118 3PX 0.00136 0.00085 0.00015 119 3PY 0.00014 0.00019 -0.00001 0.00015 120 3PZ -0.00788 -0.00524 -0.00005 0.00000 0.00043 121 13 H 1S -0.02286 -0.05020 0.00287 -0.00444 -0.00172 122 2S -0.04783 -0.05902 0.00232 -0.00418 0.00055 123 3PX -0.00129 -0.00002 0.00003 0.00012 0.00016 124 3PY 0.00082 -0.00112 0.00015 -0.00007 -0.00020 125 3PZ 0.00516 0.00450 0.00008 -0.00004 -0.00016 126 14 H 1S 0.02567 0.04741 -0.00106 -0.00089 0.00000 127 2S 0.04656 0.06824 -0.00119 -0.00090 -0.00049 128 3PX 0.00033 0.00002 -0.00002 -0.00002 0.00000 129 3PY 0.00127 0.00154 -0.00005 -0.00007 -0.00001 130 3PZ -0.00045 -0.00014 -0.00001 0.00001 0.00001 131 15 H 1S -0.02461 -0.03012 -0.00025 0.00009 0.00072 132 2S -0.02804 -0.03199 -0.00072 -0.00024 0.00082 133 3PX 0.00065 0.00128 -0.00006 -0.00006 0.00000 134 3PY -0.00019 -0.00001 -0.00005 -0.00008 0.00002 135 3PZ 0.00039 0.00012 0.00003 0.00003 -0.00002 136 16 H 1S 0.00016 -0.00077 0.00017 0.00055 -0.00021 137 2S -0.00476 -0.00602 0.00019 0.00088 -0.00011 138 3PX -0.00003 -0.00014 0.00000 -0.00003 0.00001 139 3PY 0.00000 -0.00001 0.00001 0.00002 -0.00001 140 3PZ 0.00020 0.00032 0.00000 -0.00002 0.00000 141 17 H 1S 0.00314 -0.00275 0.00002 -0.00027 -0.00023 142 2S 0.00333 -0.00505 -0.00001 -0.00014 -0.00037 143 3PX -0.00008 0.00002 -0.00001 -0.00001 0.00000 144 3PY -0.00002 0.00006 0.00000 0.00000 0.00000 145 3PZ -0.00024 -0.00026 0.00000 0.00002 0.00001 146 18 H 1S 0.02922 0.05502 0.00117 0.00003 0.00047 147 2S 0.05503 0.08155 0.00133 -0.00006 -0.00007 148 3PX -0.00117 -0.00133 -0.00009 0.00000 -0.00002 149 3PY 0.00004 -0.00006 0.00000 -0.00001 0.00000 150 3PZ -0.00047 0.00006 -0.00002 0.00000 0.00001 121 122 123 124 125 121 13 H 1S 0.21907 122 2S 0.18683 0.17559 123 3PX -0.00415 -0.00280 0.00022 124 3PY 0.00699 0.00475 -0.00013 0.00036 125 3PZ 0.00126 0.00086 -0.00003 0.00005 0.00016 126 14 H 1S -0.02426 -0.02776 0.00055 -0.00044 0.00032 127 2S -0.03084 -0.03422 0.00036 -0.00089 0.00077 128 3PX 0.00031 0.00053 -0.00005 -0.00005 0.00002 129 3PY -0.00011 0.00036 -0.00005 -0.00009 0.00004 130 3PZ -0.00064 -0.00082 0.00002 0.00002 -0.00002 131 15 H 1S 0.00042 0.00690 -0.00075 -0.00073 -0.00040 132 2S 0.00649 0.01217 -0.00125 -0.00094 -0.00058 133 3PX 0.00005 -0.00010 -0.00002 -0.00003 0.00001 134 3PY 0.00108 0.00152 -0.00007 -0.00006 0.00001 135 3PZ 0.00004 -0.00014 0.00002 0.00003 0.00000 136 16 H 1S -0.00834 -0.01648 0.00059 0.00050 -0.00017 137 2S -0.01647 -0.02382 0.00093 0.00060 -0.00041 138 3PX 0.00059 0.00093 -0.00003 -0.00002 0.00001 139 3PY -0.00051 -0.00060 0.00002 0.00002 -0.00001 140 3PZ 0.00017 0.00041 -0.00001 -0.00001 0.00001 141 17 H 1S 0.00046 -0.00230 -0.00005 -0.00012 0.00019 142 2S -0.00230 -0.00319 0.00002 -0.00019 0.00021 143 3PX 0.00005 -0.00002 0.00001 0.00000 0.00000 144 3PY 0.00013 0.00019 0.00000 0.00001 0.00000 145 3PZ 0.00019 0.00021 0.00000 0.00000 0.00000 146 18 H 1S -0.01265 -0.01320 0.00020 -0.00046 0.00069 147 2S -0.01515 -0.01553 0.00041 -0.00065 0.00142 148 3PX -0.00040 -0.00086 -0.00008 0.00000 -0.00007 149 3PY 0.00048 0.00073 0.00001 0.00000 0.00001 150 3PZ -0.00061 -0.00077 -0.00004 -0.00001 -0.00003 126 127 128 129 130 126 14 H 1S 0.21897 127 2S 0.18730 0.17802 128 3PX -0.00500 -0.00337 0.00025 129 3PY 0.00189 0.00123 -0.00004 0.00016 130 3PZ 0.00610 0.00409 -0.00013 0.00006 0.00033 131 15 H 1S -0.02282 -0.04874 0.00260 0.00143 0.00457 132 2S -0.04874 -0.05737 0.00383 0.00091 0.00257 133 3PX 0.00259 0.00382 0.00000 -0.00003 -0.00009 134 3PY -0.00143 -0.00092 0.00003 0.00008 -0.00013 135 3PZ -0.00458 -0.00258 0.00008 -0.00013 -0.00029 136 16 H 1S 0.00055 0.00668 0.00005 -0.00108 -0.00004 137 2S 0.00707 0.01239 -0.00010 -0.00152 0.00014 138 3PX -0.00075 -0.00126 -0.00002 0.00007 -0.00002 139 3PY 0.00073 0.00093 0.00003 -0.00006 0.00003 140 3PZ 0.00040 0.00058 -0.00001 0.00001 0.00000 141 17 H 1S -0.00984 -0.02362 -0.00038 0.00054 -0.00027 142 2S -0.02261 -0.03722 -0.00050 0.00069 -0.00068 143 3PX 0.00057 0.00074 0.00002 -0.00003 0.00002 144 3PY 0.00009 0.00037 0.00001 -0.00001 0.00000 145 3PZ -0.00045 -0.00060 -0.00001 0.00002 -0.00002 146 18 H 1S 0.00174 0.01208 0.00007 0.00010 -0.00013 147 2S 0.01530 0.02706 -0.00007 0.00036 0.00000 148 3PX 0.00046 0.00038 0.00000 0.00001 0.00002 149 3PY 0.00007 -0.00001 0.00001 0.00001 0.00000 150 3PZ 0.00001 0.00022 0.00001 0.00000 0.00000 131 132 133 134 135 131 15 H 1S 0.21898 132 2S 0.18730 0.17801 133 3PX -0.00502 -0.00339 0.00025 134 3PY -0.00188 -0.00122 0.00004 0.00016 135 3PZ -0.00609 -0.00408 0.00013 0.00006 0.00032 136 16 H 1S -0.02431 -0.03091 0.00031 0.00011 0.00063 137 2S -0.02784 -0.03432 0.00054 -0.00036 0.00081 138 3PX 0.00055 0.00036 -0.00005 0.00005 -0.00002 139 3PY 0.00044 0.00089 0.00005 -0.00009 0.00002 140 3PZ -0.00032 -0.00076 -0.00002 0.00004 -0.00002 141 17 H 1S -0.00032 -0.00494 -0.00052 0.00039 -0.00001 142 2S -0.00374 -0.00888 -0.00089 0.00070 0.00020 143 3PX 0.00021 0.00039 0.00002 -0.00003 0.00000 144 3PY 0.00009 0.00024 0.00000 0.00000 0.00000 145 3PZ -0.00012 0.00006 -0.00002 0.00002 0.00001 146 18 H 1S 0.00314 0.00850 0.00006 -0.00010 0.00004 147 2S -0.00349 0.00103 0.00036 -0.00018 -0.00004 148 3PX 0.00028 0.00068 0.00003 0.00002 -0.00002 149 3PY 0.00037 0.00066 0.00001 0.00001 -0.00001 150 3PZ 0.00038 0.00070 0.00001 0.00001 -0.00001 136 137 138 139 140 136 16 H 1S 0.21907 137 2S 0.18682 0.17557 138 3PX -0.00416 -0.00280 0.00022 139 3PY -0.00699 -0.00475 0.00013 0.00036 140 3PZ -0.00128 -0.00087 0.00003 0.00005 0.00016 141 17 H 1S -0.01479 -0.01378 0.00071 0.00011 0.00025 142 2S -0.01377 -0.01199 0.00123 -0.00010 0.00020 143 3PX -0.00071 -0.00123 -0.00010 0.00002 0.00005 144 3PY 0.00011 -0.00010 -0.00002 0.00000 0.00000 145 3PZ -0.00025 -0.00020 0.00005 0.00000 -0.00003 146 18 H 1S 0.00313 0.00330 0.00008 -0.00002 0.00024 147 2S -0.00273 -0.00504 -0.00002 0.00006 0.00026 148 3PX -0.00002 0.00001 -0.00001 0.00000 0.00000 149 3PY -0.00027 -0.00014 0.00001 0.00000 -0.00002 150 3PZ 0.00023 0.00037 0.00000 0.00000 0.00001 141 142 143 144 145 141 17 H 1S 0.21907 142 2S 0.18683 0.17558 143 3PX 0.00415 0.00280 0.00022 144 3PY -0.00699 -0.00475 -0.00013 0.00036 145 3PZ 0.00127 0.00086 0.00003 -0.00005 0.00016 146 18 H 1S 0.00015 -0.00480 0.00003 0.00000 -0.00020 147 2S -0.00082 -0.00609 0.00014 -0.00001 -0.00032 148 3PX -0.00017 -0.00019 0.00000 -0.00001 0.00000 149 3PY 0.00055 0.00088 0.00003 0.00002 0.00002 150 3PZ 0.00021 0.00011 0.00001 0.00001 0.00000 146 147 148 149 150 146 18 H 1S 0.21875 147 2S 0.18789 0.18135 148 3PX -0.00136 -0.00085 0.00015 149 3PY 0.00014 0.00020 0.00001 0.00015 150 3PZ 0.00788 0.00524 -0.00005 0.00000 0.00043 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05173 2 2S -0.01203 0.30880 3 2PX 0.00000 0.00000 0.38669 4 2PY 0.00000 0.00000 0.00000 0.38977 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39321 6 3S -0.03412 0.22603 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09510 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09397 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09607 10 4XX -0.00113 -0.00508 0.00000 0.00000 0.00000 11 4YY -0.00112 -0.00487 0.00000 0.00000 0.00000 12 4ZZ -0.00108 -0.00550 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 -0.00013 -0.00033 -0.00072 -0.00007 17 2S -0.00014 0.00351 0.00706 0.01506 0.00159 18 2PX -0.00038 0.00801 0.00327 0.02052 0.00194 19 2PY -0.00069 0.01436 0.01935 0.02626 0.00399 20 2PZ -0.00006 0.00137 0.00197 0.00353 -0.00075 21 3S 0.00032 0.00258 0.00753 0.02164 0.00191 22 3PX -0.00049 0.00742 -0.00237 0.01314 0.00074 23 3PY -0.00076 0.01035 0.01336 0.00628 0.00255 24 3PZ -0.00007 0.00101 0.00143 0.00216 -0.00159 25 4XX 0.00000 0.00000 -0.00033 0.00010 0.00003 26 4YY -0.00004 0.00093 0.00146 -0.00057 0.00025 27 4ZZ 0.00000 -0.00025 -0.00028 -0.00042 0.00003 28 4XY -0.00006 0.00110 0.00008 0.00139 0.00031 29 4XZ -0.00001 0.00010 0.00001 0.00032 0.00023 30 4YZ -0.00001 0.00023 0.00031 0.00026 0.00030 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00002 0.00000 -0.00012 -0.00001 33 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 34 2PY 0.00000 -0.00012 0.00000 -0.00047 -0.00005 35 2PZ 0.00000 -0.00001 0.00000 -0.00005 0.00000 36 3S 0.00001 -0.00071 0.00000 -0.00290 0.00004 37 3PX 0.00000 0.00000 0.00023 0.00000 0.00000 38 3PY 0.00009 -0.00213 0.00000 -0.00484 -0.00013 39 3PZ 0.00000 -0.00022 0.00000 -0.00094 -0.00008 40 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 41 4YY 0.00000 0.00001 0.00000 0.00007 0.00001 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 0.00001 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 -0.00001 -0.00003 0.00000 48 2PX 0.00000 -0.00001 0.00002 -0.00004 0.00000 49 2PY 0.00000 -0.00003 -0.00004 -0.00002 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 51 3S 0.00003 -0.00048 -0.00033 -0.00062 0.00000 52 3PX 0.00001 -0.00002 0.00025 -0.00012 0.00000 53 3PY 0.00004 -0.00038 -0.00065 0.00070 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00024 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00003 -0.00013 -0.00003 0.00000 63 2PX 0.00000 -0.00012 -0.00034 -0.00006 -0.00002 64 2PY 0.00000 -0.00004 -0.00015 -0.00003 0.00000 65 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 66 3S 0.00002 -0.00067 -0.00204 -0.00119 0.00014 67 3PX 0.00007 -0.00165 -0.00205 -0.00116 -0.00029 68 3PY 0.00005 -0.00066 -0.00215 -0.00025 0.00002 69 3PZ 0.00000 -0.00004 0.00011 0.00018 0.00005 70 4XX 0.00000 0.00001 0.00004 0.00000 0.00000 71 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00003 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 76 6 C 1S 0.00000 -0.00015 -0.00090 0.00000 -0.00031 77 2S -0.00015 0.00372 0.01822 0.00000 0.00642 78 2PX -0.00090 0.01822 0.04160 0.00000 0.01998 79 2PY 0.00000 0.00000 0.00000 0.00073 0.00000 80 2PZ -0.00031 0.00642 0.01999 0.00000 0.00111 81 3S 0.00026 0.00246 0.02263 0.00000 0.00861 82 3PX -0.00084 0.01294 0.01282 0.00000 0.01319 83 3PY 0.00000 0.00000 0.00000 0.00187 0.00000 84 3PZ -0.00039 0.00524 0.01241 0.00000 -0.00320 85 4XX -0.00006 0.00145 -0.00003 0.00000 0.00161 86 4YY 0.00000 -0.00026 -0.00070 0.00000 -0.00012 87 4ZZ 0.00000 -0.00013 0.00004 0.00000 -0.00030 88 4XY 0.00000 0.00000 0.00000 0.00096 0.00000 89 4XZ -0.00006 0.00111 0.00179 0.00000 0.00002 90 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00006 0.00002 0.00030 0.00002 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 -0.00013 -0.00023 -0.00024 -0.00004 97 2S 0.00014 -0.00221 -0.00358 -0.00359 -0.00051 98 3PX 0.00000 0.00000 0.00002 0.00002 0.00000 99 3PY 0.00000 0.00001 0.00002 0.00003 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 -0.00013 -0.00024 -0.00006 -0.00018 102 2S 0.00013 -0.00233 -0.00349 -0.00096 -0.00305 103 3PX 0.00000 0.00000 0.00002 0.00001 0.00001 104 3PY 0.00000 0.00000 0.00002 0.00001 0.00001 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 -0.00014 -0.00011 0.00000 -0.00042 107 2S 0.00016 -0.00270 -0.00130 0.00000 -0.00705 108 3PX 0.00000 0.00001 0.00001 0.00000 0.00003 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00002 0.00000 0.00003 111 11 H 1S -0.00170 0.02776 0.00373 0.00005 0.09295 112 2S -0.00092 0.01347 0.00257 0.00004 0.06446 113 3PX -0.00001 0.00010 0.00088 0.00000 0.00023 114 3PY 0.00000 0.00000 0.00000 0.00111 0.00000 115 3PZ -0.00023 0.00272 0.00024 0.00000 0.00217 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00005 0.00012 0.00001 -0.00008 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00001 0.00000 0.00003 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00010 0.00031 0.00004 0.00003 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00001 0.00015 -0.00003 0.00002 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 -0.00012 -0.00034 -0.00010 -0.00002 137 2S 0.00013 -0.00209 -0.00541 -0.00144 -0.00034 138 3PX 0.00000 0.00001 0.00005 0.00001 0.00001 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 141 17 H 1S -0.00175 0.02872 0.02522 0.06862 0.00346 142 2S -0.00119 0.01570 0.01756 0.04715 0.00244 143 3PX -0.00006 0.00073 0.00006 0.00132 0.00005 144 3PY -0.00018 0.00204 0.00132 0.00068 0.00014 145 3PZ -0.00001 0.00008 0.00005 0.00015 0.00097 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00005 0.00001 -0.00002 0.00007 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.27468 7 3PX 0.00000 0.07673 8 3PY 0.00000 0.00000 0.07264 9 3PZ 0.00000 0.00000 0.00000 0.07402 10 4XX -0.00346 0.00000 0.00000 0.00000 0.00109 11 4YY -0.00363 0.00000 0.00000 0.00000 0.00003 12 4ZZ -0.00388 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 0.00013 -0.00032 -0.00098 -0.00011 0.00000 17 2S 0.00248 0.00497 0.01252 0.00143 0.00003 18 2PX 0.01065 -0.00245 0.01087 0.00089 -0.00036 19 2PY 0.01853 0.01174 0.00733 0.00297 0.00021 20 2PZ 0.00131 0.00175 0.00242 -0.00043 0.00006 21 3S -0.00483 0.00473 0.01724 0.00160 0.00010 22 3PX 0.00961 -0.00523 0.00851 0.00038 -0.00064 23 3PY 0.01309 0.00966 -0.00176 0.00231 0.00038 24 3PZ 0.00077 0.00138 0.00187 -0.00100 0.00009 25 4XX -0.00004 -0.00056 0.00007 0.00004 0.00000 26 4YY 0.00176 0.00120 -0.00029 0.00019 -0.00007 27 4ZZ -0.00089 -0.00042 -0.00061 -0.00017 0.00001 28 4XY 0.00066 -0.00003 0.00017 0.00008 0.00001 29 4XZ 0.00007 0.00000 0.00008 0.00013 0.00000 30 4YZ 0.00012 0.00008 0.00003 0.00026 -0.00003 31 3 C 1S 0.00001 0.00000 0.00009 0.00000 0.00000 32 2S -0.00071 0.00000 -0.00213 -0.00022 0.00000 33 2PX 0.00000 0.00023 0.00000 0.00000 0.00000 34 2PY -0.00290 0.00000 -0.00484 -0.00094 -0.00001 35 2PZ 0.00004 0.00000 -0.00014 -0.00008 0.00000 36 3S -0.00391 0.00000 -0.00802 -0.00016 -0.00006 37 3PX 0.00000 0.00061 0.00000 0.00000 0.00000 38 3PY -0.00801 0.00000 -0.00902 -0.00125 -0.00016 39 3PZ -0.00016 0.00000 -0.00125 -0.00052 -0.00002 40 4XX -0.00006 0.00000 -0.00016 -0.00002 0.00000 41 4YY 0.00027 0.00000 0.00054 0.00007 0.00000 42 4ZZ -0.00002 0.00000 -0.00002 0.00000 0.00000 43 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 45 4YZ -0.00001 0.00000 0.00002 0.00000 0.00000 46 4 C 1S 0.00003 0.00001 0.00004 0.00000 0.00000 47 2S -0.00048 -0.00002 -0.00038 0.00000 0.00000 48 2PX -0.00033 0.00025 -0.00065 0.00000 0.00000 49 2PY -0.00062 -0.00012 0.00071 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00024 0.00000 51 3S -0.00269 -0.00025 -0.00134 0.00000 0.00000 52 3PX -0.00024 0.00012 -0.00049 0.00000 0.00001 53 3PY -0.00134 -0.00050 0.00251 0.00000 -0.00003 54 3PZ 0.00000 0.00000 0.00000 -0.00096 0.00000 55 4XX 0.00000 0.00001 -0.00003 0.00000 0.00000 56 4YY 0.00002 -0.00010 0.00006 0.00000 0.00000 57 4ZZ 0.00000 0.00002 -0.00002 0.00000 0.00000 58 4XY 0.00000 0.00001 -0.00003 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00003 0.00012 0.00003 0.00000 0.00000 62 2S -0.00047 -0.00192 -0.00027 0.00002 0.00001 63 2PX -0.00097 -0.00269 0.00088 -0.00036 0.00003 64 2PY -0.00063 -0.00160 -0.00012 -0.00003 0.00002 65 2PZ -0.00027 -0.00036 0.00014 -0.00011 0.00000 66 3S -0.00132 -0.00575 -0.00206 0.00040 0.00011 67 3PX -0.00290 -0.00386 0.00030 -0.00074 0.00017 68 3PY -0.00239 -0.00382 0.00015 0.00000 0.00012 69 3PZ -0.00046 -0.00031 0.00045 -0.00015 -0.00001 70 4XX 0.00009 0.00033 0.00002 0.00003 0.00000 71 4YY -0.00005 -0.00018 0.00001 -0.00002 0.00000 72 4ZZ 0.00002 0.00003 -0.00002 0.00000 0.00000 73 4XY 0.00007 0.00009 0.00000 0.00001 0.00000 74 4XZ 0.00003 0.00005 0.00000 -0.00001 0.00000 75 4YZ 0.00001 0.00003 0.00000 -0.00001 0.00000 76 6 C 1S 0.00026 -0.00084 0.00000 -0.00039 -0.00006 77 2S 0.00246 0.01294 0.00000 0.00523 0.00145 78 2PX 0.02263 0.01282 0.00000 0.01241 -0.00003 79 2PY 0.00000 0.00000 0.00187 0.00000 0.00000 80 2PZ 0.00861 0.01319 0.00000 -0.00320 0.00161 81 3S -0.00369 0.01479 0.00000 0.00709 0.00224 82 3PX 0.01479 0.00148 0.00000 0.01015 0.00021 83 3PY 0.00000 0.00000 0.00256 0.00000 0.00000 84 3PZ 0.00709 0.01015 0.00000 -0.00565 0.00117 85 4XX 0.00224 0.00021 0.00000 0.00117 0.00000 86 4YY -0.00090 -0.00110 0.00000 -0.00028 0.00001 87 4ZZ -0.00038 -0.00010 0.00000 -0.00064 -0.00013 88 4XY 0.00000 0.00000 0.00054 0.00000 0.00000 89 4XZ 0.00065 0.00027 0.00000 -0.00002 0.00000 90 4YZ 0.00000 0.00000 0.00014 0.00000 0.00000 91 7 H 1S 0.00008 0.00002 0.00019 0.00002 0.00000 92 2S 0.00135 0.00020 0.00249 0.00019 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00245 -0.00129 -0.00168 -0.00005 0.00004 97 2S -0.00851 -0.00510 -0.00618 -0.00052 0.00044 98 3PX 0.00002 0.00005 0.00007 0.00000 0.00000 99 3PY 0.00004 0.00010 0.00007 0.00000 0.00000 100 3PZ -0.00002 -0.00002 -0.00002 0.00000 0.00000 101 9 H 1S -0.00178 -0.00287 -0.00066 -0.00052 0.00002 102 2S -0.00605 -0.00848 -0.00167 -0.00361 0.00017 103 3PX 0.00002 0.00003 0.00004 0.00003 0.00000 104 3PY 0.00005 0.00008 0.00000 0.00004 0.00000 105 3PZ -0.00002 -0.00001 0.00001 0.00001 0.00000 106 10 H 1S -0.00249 -0.00207 0.00000 -0.00290 -0.00002 107 2S -0.00969 -0.00440 0.00000 -0.01195 -0.00047 108 3PX 0.00006 0.00002 0.00000 0.00013 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ -0.00002 0.00002 0.00000 0.00005 0.00000 111 11 H 1S 0.03390 0.00243 0.00003 0.05519 -0.00106 112 2S 0.01421 0.00257 0.00004 0.05931 -0.00247 113 3PX 0.00005 0.00057 0.00000 0.00005 0.00001 114 3PY 0.00000 0.00000 0.00064 0.00000 0.00000 115 3PZ 0.00149 0.00006 0.00000 0.00011 -0.00004 116 12 H 1S 0.00005 0.00014 -0.00001 -0.00015 0.00000 117 2S 0.00078 0.00088 0.00003 -0.00051 0.00002 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 -0.00001 -0.00001 0.00000 0.00000 122 2S 0.00015 -0.00015 0.00001 -0.00001 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00007 0.00020 -0.00004 0.00003 0.00000 127 2S 0.00114 0.00254 -0.00015 0.00026 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S -0.00014 -0.00020 -0.00003 -0.00003 0.00000 132 2S -0.00138 -0.00039 -0.00023 -0.00004 -0.00003 133 3PX -0.00001 -0.00002 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S -0.00243 -0.00161 -0.00038 -0.00040 0.00004 137 2S -0.00777 -0.00676 -0.00198 -0.00098 0.00023 138 3PX 0.00004 0.00018 0.00003 0.00003 0.00000 139 3PY -0.00003 -0.00002 0.00000 -0.00001 0.00000 140 3PZ 0.00002 0.00006 0.00001 -0.00002 0.00000 141 17 H 1S 0.03201 0.01463 0.03944 0.00177 -0.00071 142 2S 0.01235 0.01607 0.04255 0.00180 -0.00072 143 3PX 0.00038 0.00022 0.00028 0.00001 0.00000 144 3PY 0.00109 0.00028 -0.00002 0.00003 -0.00005 145 3PZ 0.00004 0.00001 0.00003 0.00061 -0.00001 146 18 H 1S -0.00009 -0.00001 -0.00013 -0.00009 0.00000 147 2S -0.00054 -0.00003 -0.00056 -0.00020 0.00001 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY -0.00001 0.00000 -0.00001 -0.00001 0.00000 150 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00132 12 4ZZ -0.00019 0.00174 13 4XY 0.00000 0.00000 0.00116 14 4XZ 0.00000 0.00000 0.00000 0.00070 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 16 2 C 1S -0.00003 0.00000 -0.00006 0.00000 -0.00001 17 2S 0.00084 -0.00026 0.00116 0.00010 0.00022 18 2PX 0.00133 -0.00032 0.00012 0.00002 0.00029 19 2PY -0.00056 -0.00041 0.00141 0.00029 0.00025 20 2PZ 0.00029 0.00003 0.00028 0.00023 0.00031 21 3S 0.00145 -0.00085 0.00075 0.00006 0.00013 22 3PX 0.00097 -0.00037 -0.00004 -0.00001 0.00007 23 3PY -0.00019 -0.00081 0.00016 0.00008 0.00002 24 3PZ 0.00024 -0.00019 0.00008 0.00017 0.00024 25 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 26 4YY 0.00006 -0.00004 -0.00008 0.00001 0.00000 27 4ZZ -0.00004 0.00001 -0.00001 0.00000 0.00000 28 4XY -0.00005 -0.00003 0.00005 -0.00001 0.00000 29 4XZ -0.00005 -0.00001 0.00001 -0.00001 -0.00002 30 4YZ 0.00001 0.00000 0.00001 -0.00001 -0.00001 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00007 0.00000 0.00000 0.00000 0.00001 35 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 36 3S 0.00027 -0.00002 0.00000 0.00000 -0.00001 37 3PX 0.00000 0.00000 -0.00004 0.00001 0.00000 38 3PY 0.00054 -0.00002 0.00000 0.00000 0.00002 39 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00002 0.00000 0.00000 0.00000 0.00000 52 3PX -0.00010 0.00002 0.00001 0.00000 0.00000 53 3PY 0.00006 -0.00002 -0.00003 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00001 0.00000 0.00000 63 2PX 0.00001 0.00000 0.00004 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00008 -0.00008 0.00012 -0.00001 0.00000 67 3PX 0.00004 -0.00008 0.00017 -0.00001 0.00000 68 3PY 0.00007 -0.00008 0.00004 -0.00001 0.00000 69 3PZ -0.00001 0.00001 -0.00001 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 -0.00006 0.00000 77 2S -0.00026 -0.00013 0.00000 0.00111 0.00000 78 2PX -0.00070 0.00004 0.00000 0.00179 0.00000 79 2PY 0.00000 0.00000 0.00096 0.00000 0.00020 80 2PZ -0.00012 -0.00030 0.00000 0.00002 0.00000 81 3S -0.00091 -0.00038 0.00000 0.00065 0.00000 82 3PX -0.00110 -0.00010 0.00000 0.00027 0.00000 83 3PY 0.00000 0.00000 0.00054 0.00000 0.00014 84 3PZ -0.00028 -0.00064 0.00000 -0.00002 0.00000 85 4XX 0.00001 -0.00013 0.00000 0.00000 0.00000 86 4YY 0.00002 -0.00001 0.00000 -0.00003 0.00000 87 4ZZ -0.00001 0.00003 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00012 0.00000 0.00001 89 4XZ -0.00003 0.00000 0.00000 0.00002 0.00000 90 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00001 -0.00001 0.00003 0.00001 0.00001 97 2S 0.00001 -0.00015 0.00003 0.00008 0.00007 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00002 0.00002 0.00001 0.00004 0.00002 102 2S -0.00051 0.00057 0.00002 0.00016 0.00006 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00010 0.00000 0.00004 0.00000 107 2S -0.00016 0.00118 0.00000 0.00005 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00111 0.00531 0.00000 0.00052 0.00000 112 2S -0.00300 0.00615 0.00000 0.00012 0.00000 113 3PX 0.00000 -0.00001 0.00000 -0.00004 0.00000 114 3PY 0.00000 0.00000 -0.00002 0.00000 -0.00003 115 3PZ -0.00005 0.00005 0.00000 0.00001 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00002 0.00000 0.00000 0.00000 0.00001 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00001 0.00002 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00001 -0.00001 0.00005 0.00000 0.00000 137 2S 0.00023 -0.00019 0.00025 -0.00006 0.00001 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00227 -0.00116 0.00262 0.00008 0.00027 142 2S 0.00327 -0.00280 0.00063 0.00002 0.00006 143 3PX -0.00004 -0.00001 0.00000 0.00000 0.00001 144 3PY 0.00002 -0.00005 0.00004 0.00001 0.00000 145 3PZ -0.00001 -0.00001 0.00001 -0.00002 -0.00001 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00001 0.00000 0.00000 0.00000 -0.00002 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05155 17 2S -0.01218 0.30970 18 2PX 0.00000 0.00000 0.38869 19 2PY 0.00000 0.00000 0.00000 0.38098 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39775 21 3S -0.03349 0.22619 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09661 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09456 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09508 25 4XX -0.00114 -0.00483 0.00000 0.00000 0.00000 26 4YY -0.00115 -0.00500 0.00000 0.00000 0.00000 27 4ZZ -0.00107 -0.00545 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 -0.00014 -0.00038 -0.00069 -0.00006 32 2S -0.00013 0.00351 0.00801 0.01437 0.00137 33 2PX -0.00033 0.00706 0.00326 0.01936 0.00197 34 2PY -0.00073 0.01507 0.02052 0.02629 0.00352 35 2PZ -0.00007 0.00158 0.00194 0.00398 -0.00075 36 3S 0.00013 0.00248 0.01064 0.01854 0.00131 37 3PX -0.00032 0.00497 -0.00245 0.01175 0.00175 38 3PY -0.00098 0.01253 0.01088 0.00734 0.00242 39 3PZ -0.00011 0.00142 0.00088 0.00297 -0.00043 40 4XX 0.00000 0.00003 -0.00036 0.00021 0.00006 41 4YY -0.00003 0.00084 0.00133 -0.00056 0.00029 42 4ZZ 0.00000 -0.00026 -0.00032 -0.00041 0.00003 43 4XY -0.00006 0.00116 0.00012 0.00142 0.00028 44 4XZ 0.00000 0.00010 0.00002 0.00029 0.00024 45 4YZ -0.00001 0.00022 0.00029 0.00025 0.00031 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00003 -0.00012 -0.00004 -0.00001 48 2PX 0.00000 -0.00013 -0.00034 -0.00015 -0.00001 49 2PY 0.00000 -0.00003 -0.00006 -0.00003 0.00000 50 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 51 3S 0.00003 -0.00048 -0.00097 -0.00063 -0.00027 52 3PX 0.00012 -0.00193 -0.00269 -0.00160 -0.00036 53 3PY 0.00003 -0.00027 0.00088 -0.00012 0.00014 54 3PZ 0.00000 0.00002 -0.00036 -0.00003 -0.00011 55 4XX 0.00000 0.00001 0.00003 0.00002 0.00000 56 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00004 0.00002 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 -0.00013 -0.00066 0.00000 0.00000 67 3PX 0.00001 -0.00034 -0.00157 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 -0.00005 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00003 -0.00012 -0.00004 -0.00001 78 2PX 0.00000 -0.00013 -0.00034 -0.00015 -0.00001 79 2PY 0.00000 -0.00003 -0.00006 -0.00003 0.00000 80 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 81 3S 0.00003 -0.00047 -0.00097 -0.00063 -0.00027 82 3PX 0.00012 -0.00192 -0.00270 -0.00160 -0.00036 83 3PY 0.00003 -0.00027 0.00088 -0.00012 0.00014 84 3PZ 0.00000 0.00002 -0.00035 -0.00003 -0.00011 85 4XX 0.00000 0.00001 0.00003 0.00002 0.00000 86 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00001 0.00004 0.00002 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00012 -0.00001 -0.00046 0.00000 92 2S 0.00013 -0.00203 -0.00011 -0.00691 0.00002 93 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 94 3PY 0.00000 0.00001 0.00000 0.00006 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00173 0.02830 0.03354 0.00548 0.05819 97 2S -0.00101 0.01432 0.02305 0.00398 0.04036 98 3PX -0.00008 0.00103 -0.00007 0.00015 0.00157 99 3PY -0.00001 0.00015 0.00015 0.00076 0.00021 100 3PZ -0.00015 0.00166 0.00159 0.00021 0.00011 101 9 H 1S -0.00173 0.02830 0.03353 0.00548 0.05820 102 2S -0.00101 0.01433 0.02304 0.00398 0.04037 103 3PX -0.00008 0.00103 -0.00007 0.00015 0.00157 104 3PY -0.00001 0.00015 0.00015 0.00076 0.00021 105 3PZ -0.00015 0.00166 0.00159 0.00021 0.00011 106 10 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 107 2S 0.00002 -0.00035 -0.00064 -0.00024 0.00032 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 -0.00013 -0.00010 -0.00013 -0.00027 112 2S 0.00014 -0.00246 -0.00202 -0.00152 -0.00413 113 3PX 0.00000 0.00000 0.00001 0.00001 0.00001 114 3PY 0.00000 0.00000 0.00001 0.00001 0.00001 115 3PZ 0.00000 0.00000 0.00001 0.00001 0.00000 116 12 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 117 2S 0.00002 -0.00035 -0.00065 -0.00024 0.00032 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00009 0.00022 0.00015 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00009 0.00022 0.00015 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 -0.00012 -0.00001 -0.00046 0.00000 142 2S 0.00013 -0.00203 -0.00011 -0.00691 0.00002 143 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 144 3PY 0.00000 0.00001 0.00000 0.00006 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 -0.00013 -0.00010 -0.00013 -0.00027 147 2S 0.00014 -0.00245 -0.00202 -0.00152 -0.00413 148 3PX 0.00000 0.00000 0.00001 0.00001 0.00001 149 3PY 0.00000 0.00000 0.00001 0.00001 0.00001 150 3PZ 0.00000 0.00000 0.00001 0.00001 0.00000 21 22 23 24 25 21 3S 0.27824 22 3PX 0.00000 0.07625 23 3PY 0.00000 0.00000 0.07696 24 3PZ 0.00000 0.00000 0.00000 0.07153 25 4XX -0.00312 0.00000 0.00000 0.00000 0.00058 26 4YY -0.00358 0.00000 0.00000 0.00000 -0.00002 27 4ZZ -0.00412 0.00000 0.00000 0.00000 0.00010 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 0.00032 -0.00049 -0.00076 -0.00007 0.00000 32 2S 0.00257 0.00742 0.01036 0.00101 0.00000 33 2PX 0.00753 -0.00237 0.01336 0.00143 -0.00033 34 2PY 0.02165 0.01314 0.00629 0.00216 0.00010 35 2PZ 0.00191 0.00074 0.00255 -0.00158 0.00003 36 3S -0.00486 0.00960 0.01310 0.00077 -0.00004 37 3PX 0.00474 -0.00523 0.00966 0.00138 -0.00056 38 3PY 0.01725 0.00851 -0.00176 0.00187 0.00007 39 3PZ 0.00160 0.00038 0.00230 -0.00099 0.00003 40 4XX 0.00010 -0.00064 0.00038 0.00009 0.00000 41 4YY 0.00145 0.00097 -0.00019 0.00024 -0.00006 42 4ZZ -0.00085 -0.00038 -0.00081 -0.00019 0.00001 43 4XY 0.00075 -0.00004 0.00016 0.00008 0.00000 44 4XZ 0.00006 -0.00001 0.00008 0.00017 0.00000 45 4YZ 0.00013 0.00007 0.00002 0.00024 0.00000 46 4 C 1S 0.00002 0.00007 0.00005 0.00000 0.00000 47 2S -0.00067 -0.00165 -0.00066 -0.00004 0.00001 48 2PX -0.00204 -0.00205 -0.00215 0.00011 0.00004 49 2PY -0.00119 -0.00116 -0.00025 0.00018 0.00000 50 2PZ 0.00014 -0.00030 0.00002 0.00005 0.00000 51 3S -0.00132 -0.00290 -0.00239 -0.00046 0.00009 52 3PX -0.00575 -0.00385 -0.00382 -0.00031 0.00033 53 3PY -0.00206 0.00031 0.00015 0.00045 0.00002 54 3PZ 0.00040 -0.00074 0.00000 -0.00016 0.00003 55 4XX 0.00011 0.00018 0.00012 -0.00001 0.00000 56 4YY 0.00008 0.00004 0.00007 -0.00001 0.00000 57 4ZZ -0.00008 -0.00008 -0.00008 0.00001 0.00000 58 4XY 0.00012 0.00017 0.00004 -0.00001 0.00000 59 4XZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 62 2S -0.00013 -0.00034 0.00000 0.00000 0.00000 63 2PX -0.00066 -0.00157 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 -0.00005 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 66 3S -0.00167 -0.00349 0.00000 0.00000 -0.00002 67 3PX -0.00349 -0.00571 0.00000 0.00000 -0.00004 68 3PY 0.00000 0.00000 -0.00009 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 70 4XX -0.00002 -0.00004 0.00000 0.00000 0.00000 71 4YY 0.00001 0.00001 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00002 0.00007 0.00005 0.00000 0.00000 77 2S -0.00066 -0.00165 -0.00066 -0.00004 0.00001 78 2PX -0.00204 -0.00205 -0.00215 0.00011 0.00004 79 2PY -0.00119 -0.00116 -0.00025 0.00018 0.00000 80 2PZ 0.00014 -0.00029 0.00002 0.00005 0.00000 81 3S -0.00131 -0.00290 -0.00239 -0.00046 0.00009 82 3PX -0.00575 -0.00386 -0.00382 -0.00031 0.00033 83 3PY -0.00205 0.00030 0.00015 0.00045 0.00002 84 3PZ 0.00040 -0.00074 0.00000 -0.00016 0.00003 85 4XX 0.00011 0.00018 0.00012 -0.00001 0.00000 86 4YY 0.00008 0.00004 0.00007 -0.00001 0.00000 87 4ZZ -0.00008 -0.00008 -0.00008 0.00001 0.00000 88 4XY 0.00012 0.00017 0.00004 -0.00001 0.00000 89 4XZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00270 -0.00023 -0.00265 -0.00001 0.00000 92 2S -0.00912 -0.00058 -0.01013 0.00001 -0.00019 93 3PX 0.00001 -0.00002 0.00004 0.00000 0.00000 94 3PY 0.00001 0.00001 0.00020 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 96 8 H 1S 0.03164 0.02017 0.00349 0.03394 -0.00028 97 2S 0.01046 0.02186 0.00397 0.03658 0.00023 98 3PX 0.00058 0.00011 0.00003 0.00033 0.00000 99 3PY 0.00008 0.00003 0.00052 0.00005 0.00000 100 3PZ 0.00083 0.00034 0.00005 -0.00001 -0.00003 101 9 H 1S 0.03165 0.02016 0.00349 0.03394 -0.00028 102 2S 0.01047 0.02185 0.00397 0.03659 0.00023 103 3PX 0.00058 0.00011 0.00003 0.00033 0.00000 104 3PY 0.00008 0.00003 0.00052 0.00005 0.00000 105 3PZ 0.00083 0.00034 0.00005 -0.00001 -0.00003 106 10 H 1S -0.00046 -0.00011 -0.00035 0.00013 0.00000 107 2S -0.00282 -0.00085 -0.00136 0.00138 -0.00001 108 3PX 0.00000 -0.00001 -0.00001 0.00001 0.00000 109 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 110 3PZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 111 11 H 1S -0.00185 -0.00039 -0.00178 -0.00201 0.00000 112 2S -0.00721 -0.00247 -0.00404 -0.00762 0.00006 113 3PX 0.00002 0.00001 0.00004 0.00004 0.00000 114 3PY 0.00005 0.00006 0.00003 0.00006 0.00000 115 3PZ -0.00002 0.00002 -0.00001 0.00000 0.00000 116 12 H 1S -0.00046 -0.00011 -0.00035 0.00013 0.00000 117 2S -0.00283 -0.00085 -0.00137 0.00139 -0.00001 118 3PX 0.00000 -0.00001 -0.00001 0.00001 0.00000 119 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 120 3PZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 121 13 H 1S 0.00008 0.00010 0.00013 -0.00001 0.00000 122 2S 0.00134 0.00149 0.00148 -0.00005 -0.00001 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 127 2S 0.00007 0.00016 -0.00002 -0.00003 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 132 2S 0.00007 0.00016 -0.00002 -0.00003 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00008 0.00010 0.00013 -0.00001 0.00000 137 2S 0.00134 0.00149 0.00148 -0.00004 -0.00001 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S -0.00270 -0.00023 -0.00265 -0.00001 0.00000 142 2S -0.00913 -0.00058 -0.01012 0.00001 -0.00019 143 3PX 0.00001 -0.00002 0.00004 0.00000 0.00000 144 3PY 0.00001 0.00001 0.00020 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 146 18 H 1S -0.00185 -0.00039 -0.00178 -0.00201 0.00000 147 2S -0.00721 -0.00247 -0.00404 -0.00761 0.00006 148 3PX 0.00002 0.00001 0.00004 0.00004 0.00000 149 3PY 0.00005 0.00006 0.00003 0.00006 0.00000 150 3PZ -0.00002 0.00002 -0.00001 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00136 27 4ZZ -0.00011 0.00089 28 4XY 0.00000 0.00000 0.00097 29 4XZ 0.00000 0.00000 0.00000 0.00144 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00056 31 3 C 1S -0.00004 0.00000 -0.00006 -0.00001 -0.00001 32 2S 0.00093 -0.00025 0.00110 0.00010 0.00023 33 2PX 0.00146 -0.00028 0.00008 0.00001 0.00030 34 2PY -0.00057 -0.00042 0.00139 0.00032 0.00026 35 2PZ 0.00025 0.00003 0.00031 0.00023 0.00030 36 3S 0.00176 -0.00089 0.00066 0.00007 0.00012 37 3PX 0.00120 -0.00042 -0.00003 0.00000 0.00008 38 3PY -0.00029 -0.00061 0.00017 0.00008 0.00003 39 3PZ 0.00019 -0.00017 0.00008 0.00013 0.00026 40 4XX -0.00007 0.00001 0.00001 0.00000 -0.00003 41 4YY 0.00006 -0.00004 -0.00005 -0.00005 0.00001 42 4ZZ -0.00004 0.00001 -0.00003 -0.00001 0.00000 43 4XY -0.00008 -0.00001 0.00005 0.00001 0.00001 44 4XZ 0.00001 0.00000 -0.00001 -0.00001 -0.00001 45 4YZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00001 0.00000 0.00000 48 2PX -0.00001 0.00000 0.00003 0.00001 0.00001 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00005 0.00001 0.00007 0.00003 0.00001 52 3PX -0.00018 0.00003 0.00009 0.00005 0.00003 53 3PY 0.00001 -0.00002 0.00000 0.00000 0.00000 54 3PZ -0.00002 0.00000 0.00001 -0.00001 -0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00001 0.00002 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00001 0.00000 0.00000 78 2PX -0.00001 0.00000 0.00003 0.00001 0.00001 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00005 0.00001 0.00007 0.00003 0.00001 82 3PX -0.00018 0.00003 0.00009 0.00005 0.00003 83 3PY 0.00001 -0.00002 0.00000 0.00000 0.00000 84 3PZ -0.00002 0.00000 0.00001 -0.00001 -0.00001 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00011 0.00000 0.00000 0.00000 0.00000 92 2S 0.00081 -0.00009 -0.00005 -0.00001 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S -0.00106 0.00090 0.00027 0.00322 0.00042 97 2S -0.00234 0.00171 0.00007 0.00080 0.00010 98 3PX 0.00000 -0.00006 0.00000 0.00003 -0.00001 99 3PY 0.00001 0.00001 -0.00003 -0.00001 0.00000 100 3PZ -0.00004 0.00001 -0.00001 0.00002 0.00002 101 9 H 1S -0.00106 0.00090 0.00027 0.00322 0.00042 102 2S -0.00234 0.00171 0.00007 0.00080 0.00010 103 3PX 0.00000 -0.00006 0.00000 0.00003 -0.00001 104 3PY 0.00001 0.00001 -0.00003 -0.00001 0.00000 105 3PZ -0.00004 0.00001 -0.00001 0.00002 0.00002 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00003 0.00005 -0.00002 -0.00002 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00001 0.00003 0.00000 0.00004 0.00003 112 2S -0.00026 0.00043 -0.00007 0.00023 0.00012 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00003 0.00006 -0.00002 -0.00002 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00011 0.00000 0.00000 0.00000 0.00000 142 2S 0.00081 -0.00009 -0.00005 -0.00001 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S -0.00001 0.00003 0.00000 0.00004 0.00003 147 2S -0.00026 0.00043 -0.00007 0.00023 0.00012 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05173 32 2S -0.01203 0.30880 33 2PX 0.00000 0.00000 0.38672 34 2PY 0.00000 0.00000 0.00000 0.38976 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39319 36 3S -0.03412 0.22605 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09512 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09398 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09604 40 4XX -0.00113 -0.00508 0.00000 0.00000 0.00000 41 4YY -0.00112 -0.00487 0.00000 0.00000 0.00000 42 4ZZ -0.00108 -0.00550 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 -0.00015 -0.00090 0.00000 -0.00031 47 2S -0.00015 0.00372 0.01820 0.00000 0.00644 48 2PX -0.00090 0.01820 0.04150 0.00000 0.02003 49 2PY 0.00000 0.00000 0.00000 0.00073 0.00000 50 2PZ -0.00031 0.00644 0.02003 0.00000 0.00114 51 3S 0.00026 0.00246 0.02259 0.00000 0.00865 52 3PX -0.00084 0.01292 0.01277 0.00000 0.01322 53 3PY 0.00000 0.00000 0.00000 0.00187 0.00000 54 3PZ -0.00039 0.00525 0.01243 0.00000 -0.00320 55 4XX -0.00006 0.00145 -0.00003 0.00000 0.00161 56 4YY 0.00000 -0.00026 -0.00069 0.00000 -0.00012 57 4ZZ 0.00000 -0.00013 0.00005 0.00000 -0.00030 58 4XY 0.00000 0.00000 0.00000 0.00096 0.00000 59 4XZ -0.00006 0.00111 0.00179 0.00000 0.00002 60 4YZ 0.00000 0.00000 0.00000 0.00020 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00003 -0.00013 -0.00003 0.00000 63 2PX 0.00000 -0.00012 -0.00034 -0.00006 -0.00002 64 2PY 0.00000 -0.00004 -0.00015 -0.00003 0.00000 65 2PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 66 3S 0.00002 -0.00067 -0.00204 -0.00119 0.00014 67 3PX 0.00007 -0.00165 -0.00205 -0.00116 -0.00030 68 3PY 0.00005 -0.00066 -0.00215 -0.00025 0.00002 69 3PZ 0.00000 -0.00004 0.00011 0.00018 0.00005 70 4XX 0.00000 0.00001 0.00004 0.00000 0.00000 71 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00003 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 -0.00001 -0.00003 0.00000 78 2PX 0.00000 -0.00001 0.00002 -0.00004 0.00000 79 2PY 0.00000 -0.00003 -0.00004 -0.00002 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 81 3S 0.00003 -0.00048 -0.00033 -0.00062 0.00000 82 3PX 0.00001 -0.00002 0.00025 -0.00012 0.00000 83 3PY 0.00004 -0.00038 -0.00065 0.00070 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00024 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00175 0.02872 0.02526 0.06860 0.00344 92 2S -0.00119 0.01570 0.01759 0.04713 0.00242 93 3PX -0.00006 0.00073 0.00006 0.00132 0.00005 94 3PY -0.00018 0.00203 0.00132 0.00068 0.00014 95 3PZ -0.00001 0.00008 0.00005 0.00015 0.00097 96 8 H 1S 0.00000 -0.00013 -0.00024 -0.00006 -0.00018 97 2S 0.00013 -0.00233 -0.00349 -0.00096 -0.00305 98 3PX 0.00000 0.00000 0.00002 0.00001 0.00001 99 3PY 0.00000 0.00000 0.00002 0.00001 0.00001 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 -0.00013 -0.00023 -0.00024 -0.00004 102 2S 0.00014 -0.00221 -0.00358 -0.00359 -0.00051 103 3PX 0.00000 0.00000 0.00002 0.00002 0.00000 104 3PY 0.00000 0.00001 0.00002 0.00003 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00005 0.00012 0.00001 -0.00008 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00005 0.00001 -0.00002 0.00007 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 -0.00014 -0.00011 0.00000 -0.00042 117 2S 0.00016 -0.00270 -0.00130 0.00000 -0.00705 118 3PX 0.00000 0.00001 0.00001 0.00000 0.00003 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00002 0.00000 0.00003 121 13 H 1S 0.00000 -0.00012 -0.00034 -0.00010 -0.00002 122 2S 0.00013 -0.00209 -0.00540 -0.00144 -0.00034 123 3PX 0.00000 0.00001 0.00005 0.00001 0.00001 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00001 0.00015 -0.00003 0.00002 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00010 0.00031 0.00004 0.00003 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00001 0.00000 0.00003 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00006 0.00002 0.00030 0.00002 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S -0.00170 0.02776 0.00376 0.00005 0.09291 147 2S -0.00092 0.01346 0.00260 0.00004 0.06444 148 3PX -0.00001 0.00010 0.00088 0.00000 0.00023 149 3PY 0.00000 0.00000 0.00000 0.00111 0.00000 150 3PZ -0.00023 0.00272 0.00024 0.00000 0.00217 36 37 38 39 40 36 3S 0.27475 37 3PX 0.00000 0.07674 38 3PY 0.00000 0.00000 0.07265 39 3PZ 0.00000 0.00000 0.00000 0.07399 40 4XX -0.00346 0.00000 0.00000 0.00000 0.00109 41 4YY -0.00363 0.00000 0.00000 0.00000 0.00003 42 4ZZ -0.00389 0.00000 0.00000 0.00000 -0.00009 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 -0.00084 0.00000 -0.00039 -0.00006 47 2S 0.00246 0.01292 0.00000 0.00525 0.00145 48 2PX 0.02260 0.01277 0.00000 0.01243 -0.00003 49 2PY 0.00000 0.00000 0.00187 0.00000 0.00000 50 2PZ 0.00865 0.01322 0.00000 -0.00320 0.00161 51 3S -0.00371 0.01475 0.00000 0.00711 0.00224 52 3PX 0.01475 0.00146 0.00000 0.01017 0.00021 53 3PY 0.00000 0.00000 0.00256 0.00000 0.00000 54 3PZ 0.00711 0.01017 0.00000 -0.00565 0.00117 55 4XX 0.00224 0.00021 0.00000 0.00117 0.00000 56 4YY -0.00090 -0.00110 0.00000 -0.00028 0.00001 57 4ZZ -0.00037 -0.00009 0.00000 -0.00065 -0.00013 58 4XY 0.00000 0.00000 0.00054 0.00000 0.00000 59 4XZ 0.00065 0.00027 0.00000 -0.00002 0.00000 60 4YZ 0.00000 0.00000 0.00014 0.00000 0.00000 61 5 C 1S 0.00003 0.00012 0.00003 0.00000 0.00000 62 2S -0.00048 -0.00193 -0.00027 0.00002 0.00001 63 2PX -0.00097 -0.00270 0.00088 -0.00036 0.00003 64 2PY -0.00063 -0.00160 -0.00011 -0.00003 0.00002 65 2PZ -0.00027 -0.00036 0.00014 -0.00011 0.00000 66 3S -0.00132 -0.00575 -0.00205 0.00040 0.00011 67 3PX -0.00290 -0.00385 0.00031 -0.00074 0.00018 68 3PY -0.00240 -0.00382 0.00016 0.00000 0.00012 69 3PZ -0.00046 -0.00031 0.00045 -0.00016 -0.00001 70 4XX 0.00009 0.00033 0.00002 0.00003 0.00000 71 4YY -0.00005 -0.00018 0.00001 -0.00002 0.00000 72 4ZZ 0.00001 0.00003 -0.00002 0.00000 0.00000 73 4XY 0.00007 0.00009 0.00000 0.00001 0.00000 74 4XZ 0.00003 0.00005 0.00000 -0.00001 0.00000 75 4YZ 0.00001 0.00003 0.00000 -0.00001 0.00000 76 6 C 1S 0.00003 0.00001 0.00004 0.00000 0.00000 77 2S -0.00048 -0.00002 -0.00038 0.00000 0.00000 78 2PX -0.00033 0.00025 -0.00065 0.00000 0.00000 79 2PY -0.00062 -0.00012 0.00070 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00024 0.00000 81 3S -0.00269 -0.00024 -0.00134 0.00000 0.00000 82 3PX -0.00025 0.00012 -0.00050 0.00000 0.00001 83 3PY -0.00134 -0.00050 0.00249 0.00000 -0.00003 84 3PZ 0.00000 0.00000 0.00000 -0.00095 0.00000 85 4XX 0.00000 0.00001 -0.00003 0.00000 0.00000 86 4YY 0.00002 -0.00010 0.00006 0.00000 0.00000 87 4ZZ 0.00000 0.00002 -0.00002 0.00000 0.00000 88 4XY 0.00000 0.00001 -0.00003 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.03200 0.01465 0.03943 0.00176 -0.00071 92 2S 0.01234 0.01609 0.04254 0.00179 -0.00072 93 3PX 0.00038 0.00022 0.00028 0.00001 0.00000 94 3PY 0.00109 0.00028 -0.00002 0.00003 -0.00005 95 3PZ 0.00004 0.00001 0.00003 0.00061 -0.00001 96 8 H 1S -0.00178 -0.00287 -0.00066 -0.00051 0.00002 97 2S -0.00605 -0.00848 -0.00167 -0.00360 0.00017 98 3PX 0.00002 0.00003 0.00004 0.00003 0.00000 99 3PY 0.00005 0.00008 0.00000 0.00004 0.00000 100 3PZ -0.00002 -0.00001 0.00001 0.00001 0.00000 101 9 H 1S -0.00244 -0.00130 -0.00168 -0.00005 0.00004 102 2S -0.00850 -0.00511 -0.00618 -0.00052 0.00044 103 3PX 0.00002 0.00005 0.00007 0.00000 0.00000 104 3PY 0.00004 0.00010 0.00007 0.00000 0.00000 105 3PZ -0.00002 -0.00002 -0.00002 0.00000 0.00000 106 10 H 1S 0.00005 0.00013 -0.00001 -0.00015 0.00000 107 2S 0.00079 0.00087 0.00003 -0.00051 0.00002 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00009 -0.00001 -0.00013 -0.00009 0.00000 112 2S -0.00054 -0.00003 -0.00056 -0.00021 0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY -0.00001 0.00000 -0.00001 -0.00001 0.00000 115 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 116 12 H 1S -0.00249 -0.00207 0.00000 -0.00290 -0.00002 117 2S -0.00971 -0.00439 0.00000 -0.01196 -0.00047 118 3PX 0.00006 0.00002 0.00000 0.00013 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ -0.00002 0.00002 0.00000 0.00005 0.00000 121 13 H 1S -0.00243 -0.00161 -0.00038 -0.00041 0.00004 122 2S -0.00776 -0.00675 -0.00198 -0.00099 0.00023 123 3PX 0.00004 0.00018 0.00003 0.00003 0.00000 124 3PY -0.00003 -0.00002 0.00000 -0.00001 0.00000 125 3PZ 0.00002 0.00006 0.00001 -0.00002 0.00000 126 14 H 1S -0.00015 -0.00020 -0.00003 -0.00003 0.00000 127 2S -0.00140 -0.00041 -0.00023 -0.00004 -0.00003 128 3PX -0.00001 -0.00002 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00007 0.00020 -0.00004 0.00003 0.00000 132 2S 0.00114 0.00254 -0.00015 0.00026 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 -0.00001 -0.00001 0.00000 0.00000 137 2S 0.00015 -0.00015 0.00001 -0.00001 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00008 0.00002 0.00019 0.00002 0.00000 142 2S 0.00135 0.00020 0.00249 0.00019 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.03391 0.00246 0.00003 0.05515 -0.00106 147 2S 0.01421 0.00259 0.00004 0.05928 -0.00247 148 3PX 0.00005 0.00057 0.00000 0.00006 0.00001 149 3PY 0.00000 0.00000 0.00064 0.00000 0.00000 150 3PZ 0.00149 0.00006 0.00000 0.00011 -0.00004 41 42 43 44 45 41 4YY 0.00132 42 4ZZ -0.00019 0.00174 43 4XY 0.00000 0.00000 0.00116 44 4XZ 0.00000 0.00000 0.00000 0.00070 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 46 4 C 1S 0.00000 0.00000 0.00000 -0.00006 0.00000 47 2S -0.00026 -0.00013 0.00000 0.00111 0.00000 48 2PX -0.00070 0.00005 0.00000 0.00179 0.00000 49 2PY 0.00000 0.00000 0.00096 0.00000 0.00020 50 2PZ -0.00012 -0.00030 0.00000 0.00002 0.00000 51 3S -0.00090 -0.00037 0.00000 0.00065 0.00000 52 3PX -0.00110 -0.00009 0.00000 0.00027 0.00000 53 3PY 0.00000 0.00000 0.00054 0.00000 0.00014 54 3PZ -0.00028 -0.00065 0.00000 -0.00002 0.00000 55 4XX 0.00001 -0.00013 0.00000 0.00000 0.00000 56 4YY 0.00002 -0.00001 0.00000 -0.00003 0.00000 57 4ZZ -0.00001 0.00003 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00012 0.00000 0.00001 59 4XZ -0.00003 0.00000 0.00000 0.00002 0.00000 60 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00001 0.00000 0.00000 63 2PX 0.00001 0.00000 0.00004 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00008 -0.00008 0.00012 -0.00001 0.00000 67 3PX 0.00004 -0.00008 0.00017 -0.00001 0.00000 68 3PY 0.00007 -0.00008 0.00004 -0.00001 0.00000 69 3PZ -0.00001 0.00001 -0.00001 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00002 0.00000 0.00000 0.00000 0.00000 82 3PX -0.00010 0.00002 0.00001 0.00000 0.00000 83 3PY 0.00006 -0.00002 -0.00003 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00226 -0.00116 0.00262 0.00008 0.00027 92 2S 0.00327 -0.00280 0.00063 0.00002 0.00006 93 3PX -0.00004 -0.00001 0.00000 0.00000 0.00001 94 3PY 0.00002 -0.00005 0.00004 0.00001 0.00000 95 3PZ -0.00001 -0.00001 0.00001 -0.00002 -0.00001 96 8 H 1S -0.00002 0.00002 0.00001 0.00004 0.00002 97 2S -0.00051 0.00057 0.00002 0.00016 0.00006 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00001 -0.00001 0.00003 0.00001 0.00001 102 2S 0.00001 -0.00015 0.00003 0.00008 0.00007 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00002 0.00000 0.00000 0.00000 0.00001 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00001 0.00000 0.00000 0.00000 -0.00002 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00010 0.00000 0.00004 0.00000 117 2S -0.00016 0.00118 0.00000 0.00005 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00001 -0.00001 0.00005 0.00000 0.00000 122 2S 0.00023 -0.00019 0.00025 -0.00006 0.00001 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S -0.00001 0.00002 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00001 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S -0.00111 0.00531 0.00000 0.00052 0.00000 147 2S -0.00300 0.00614 0.00000 0.00013 0.00000 148 3PX 0.00000 -0.00001 0.00000 -0.00004 0.00000 149 3PY 0.00000 0.00000 -0.00002 0.00000 -0.00003 150 3PZ -0.00005 0.00005 0.00000 0.00001 0.00000 46 47 48 49 50 46 4 C 1S 2.05173 47 2S -0.01203 0.30880 48 2PX 0.00000 0.00000 0.38671 49 2PY 0.00000 0.00000 0.00000 0.38979 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.39318 51 3S -0.03412 0.22604 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.09511 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09396 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.09604 55 4XX -0.00113 -0.00508 0.00000 0.00000 0.00000 56 4YY -0.00112 -0.00487 0.00000 0.00000 0.00000 57 4ZZ -0.00108 -0.00550 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00013 -0.00033 -0.00072 -0.00007 62 2S -0.00014 0.00351 0.00707 0.01505 0.00159 63 2PX -0.00038 0.00802 0.00328 0.02053 0.00195 64 2PY -0.00069 0.01435 0.01936 0.02621 0.00400 65 2PZ -0.00006 0.00138 0.00199 0.00354 -0.00076 66 3S 0.00032 0.00257 0.00754 0.02163 0.00192 67 3PX -0.00049 0.00743 -0.00237 0.01314 0.00075 68 3PY -0.00075 0.01034 0.01336 0.00625 0.00256 69 3PZ -0.00007 0.00102 0.00144 0.00217 -0.00159 70 4XX 0.00000 0.00000 -0.00033 0.00010 0.00003 71 4YY -0.00004 0.00093 0.00146 -0.00057 0.00025 72 4ZZ 0.00000 -0.00025 -0.00029 -0.00042 0.00003 73 4XY -0.00006 0.00110 0.00008 0.00138 0.00031 74 4XZ -0.00001 0.00010 0.00002 0.00032 0.00023 75 4YZ -0.00001 0.00023 0.00031 0.00026 0.00030 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00002 0.00000 -0.00012 -0.00001 78 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 79 2PY 0.00000 -0.00012 0.00000 -0.00047 -0.00005 80 2PZ 0.00000 -0.00001 0.00000 -0.00005 0.00000 81 3S 0.00001 -0.00071 0.00000 -0.00291 0.00004 82 3PX 0.00000 0.00000 0.00023 0.00000 0.00000 83 3PY 0.00009 -0.00213 0.00000 -0.00485 -0.00014 84 3PZ 0.00000 -0.00022 0.00000 -0.00094 -0.00008 85 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 86 4YY 0.00000 0.00001 0.00000 0.00007 0.00001 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 91 7 H 1S 0.00000 -0.00012 -0.00034 -0.00010 -0.00002 92 2S 0.00013 -0.00209 -0.00541 -0.00144 -0.00034 93 3PX 0.00000 0.00001 0.00005 0.00001 0.00001 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 -0.00001 0.00015 -0.00003 0.00002 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00010 0.00031 0.00004 0.00003 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00006 0.00001 -0.00002 0.00007 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00005 0.00012 0.00001 -0.00008 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00170 0.02776 0.00376 0.00006 0.09290 117 2S -0.00092 0.01346 0.00260 0.00005 0.06444 118 3PX -0.00001 0.00010 0.00088 0.00000 0.00023 119 3PY 0.00000 0.00000 0.00000 0.00111 0.00000 120 3PZ -0.00023 0.00272 0.00024 0.00000 0.00217 121 13 H 1S -0.00175 0.02872 0.02522 0.06867 0.00341 122 2S -0.00119 0.01570 0.01756 0.04718 0.00240 123 3PX -0.00006 0.00073 0.00006 0.00132 0.00005 124 3PY -0.00018 0.00204 0.00132 0.00068 0.00014 125 3PZ -0.00001 0.00008 0.00005 0.00015 0.00097 126 14 H 1S 0.00000 -0.00013 -0.00024 -0.00006 -0.00018 127 2S 0.00013 -0.00234 -0.00348 -0.00095 -0.00306 128 3PX 0.00000 0.00000 0.00002 0.00001 0.00001 129 3PY 0.00000 0.00000 0.00002 0.00001 0.00001 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 -0.00013 -0.00023 -0.00024 -0.00004 132 2S 0.00014 -0.00221 -0.00359 -0.00358 -0.00050 133 3PX 0.00000 0.00000 0.00002 0.00002 0.00000 134 3PY 0.00000 0.00001 0.00002 0.00003 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00006 0.00002 0.00030 0.00002 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 0.00000 0.00003 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 -0.00014 -0.00011 0.00000 -0.00042 147 2S 0.00016 -0.00270 -0.00130 0.00000 -0.00705 148 3PX 0.00000 0.00001 0.00001 0.00000 0.00003 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00002 0.00000 0.00003 51 52 53 54 55 51 3S 0.27469 52 3PX 0.00000 0.07674 53 3PY 0.00000 0.00000 0.07261 54 3PZ 0.00000 0.00000 0.00000 0.07400 55 4XX -0.00346 0.00000 0.00000 0.00000 0.00109 56 4YY -0.00363 0.00000 0.00000 0.00000 0.00003 57 4ZZ -0.00388 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 C 1S 0.00013 -0.00032 -0.00098 -0.00011 0.00000 62 2S 0.00249 0.00497 0.01251 0.00143 0.00003 63 2PX 0.01066 -0.00245 0.01088 0.00089 -0.00036 64 2PY 0.01851 0.01175 0.00729 0.00298 0.00021 65 2PZ 0.00132 0.00176 0.00243 -0.00043 0.00006 66 3S -0.00484 0.00474 0.01724 0.00161 0.00010 67 3PX 0.00962 -0.00524 0.00851 0.00038 -0.00065 68 3PY 0.01307 0.00966 -0.00178 0.00232 0.00038 69 3PZ 0.00078 0.00139 0.00188 -0.00100 0.00009 70 4XX -0.00004 -0.00056 0.00007 0.00004 0.00000 71 4YY 0.00176 0.00120 -0.00029 0.00019 -0.00007 72 4ZZ -0.00089 -0.00042 -0.00061 -0.00017 0.00001 73 4XY 0.00066 -0.00003 0.00017 0.00008 0.00001 74 4XZ 0.00007 0.00000 0.00009 0.00013 0.00000 75 4YZ 0.00012 0.00008 0.00003 0.00026 -0.00004 76 6 C 1S 0.00001 0.00000 0.00009 0.00000 0.00000 77 2S -0.00071 0.00000 -0.00213 -0.00022 0.00000 78 2PX 0.00000 0.00023 0.00000 0.00000 0.00000 79 2PY -0.00290 0.00000 -0.00484 -0.00094 -0.00001 80 2PZ 0.00004 0.00000 -0.00013 -0.00008 0.00000 81 3S -0.00391 0.00000 -0.00802 -0.00016 -0.00006 82 3PX 0.00000 0.00061 0.00000 0.00000 0.00000 83 3PY -0.00801 0.00000 -0.00902 -0.00125 -0.00016 84 3PZ -0.00016 0.00000 -0.00125 -0.00052 -0.00002 85 4XX -0.00006 0.00000 -0.00016 -0.00002 0.00000 86 4YY 0.00027 0.00000 0.00054 0.00007 0.00000 87 4ZZ -0.00002 0.00000 -0.00002 0.00000 0.00000 88 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 90 4YZ -0.00001 0.00000 0.00002 0.00000 0.00000 91 7 H 1S -0.00243 -0.00161 -0.00038 -0.00041 0.00004 92 2S -0.00775 -0.00675 -0.00199 -0.00099 0.00023 93 3PX 0.00004 0.00018 0.00003 0.00003 0.00000 94 3PY -0.00003 -0.00002 0.00000 -0.00001 0.00000 95 3PZ 0.00002 0.00006 0.00001 -0.00002 0.00000 96 8 H 1S -0.00015 -0.00020 -0.00003 -0.00003 0.00000 97 2S -0.00139 -0.00040 -0.00023 -0.00004 -0.00003 98 3PX -0.00001 -0.00002 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00007 0.00020 -0.00004 0.00003 0.00000 102 2S 0.00114 0.00254 -0.00015 0.00026 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00009 -0.00001 -0.00013 -0.00009 0.00000 107 2S -0.00053 -0.00003 -0.00055 -0.00021 0.00001 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY -0.00001 0.00000 -0.00001 -0.00001 0.00000 110 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 111 11 H 1S 0.00005 0.00013 -0.00001 -0.00015 0.00000 112 2S 0.00079 0.00087 0.00003 -0.00051 0.00002 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.03392 0.00246 0.00004 0.05515 -0.00106 117 2S 0.01422 0.00259 0.00004 0.05927 -0.00247 118 3PX 0.00005 0.00057 0.00000 0.00006 0.00001 119 3PY 0.00000 0.00000 0.00064 0.00000 0.00000 120 3PZ 0.00149 0.00006 0.00000 0.00011 -0.00004 121 13 H 1S 0.03201 0.01463 0.03946 0.00174 -0.00071 122 2S 0.01236 0.01606 0.04257 0.00177 -0.00072 123 3PX 0.00038 0.00022 0.00028 0.00001 0.00000 124 3PY 0.00109 0.00028 -0.00002 0.00003 -0.00005 125 3PZ 0.00004 0.00001 0.00003 0.00061 -0.00001 126 14 H 1S -0.00178 -0.00287 -0.00066 -0.00052 0.00002 127 2S -0.00605 -0.00848 -0.00166 -0.00362 0.00017 128 3PX 0.00002 0.00003 0.00004 0.00003 0.00000 129 3PY 0.00005 0.00008 0.00000 0.00004 0.00000 130 3PZ -0.00002 -0.00001 0.00001 0.00001 0.00000 131 15 H 1S -0.00244 -0.00130 -0.00168 -0.00005 0.00004 132 2S -0.00850 -0.00512 -0.00617 -0.00051 0.00044 133 3PX 0.00002 0.00005 0.00007 0.00000 0.00000 134 3PY 0.00004 0.00010 0.00007 0.00000 0.00000 135 3PZ -0.00002 -0.00002 -0.00002 0.00000 0.00000 136 16 H 1S 0.00008 0.00002 0.00019 0.00002 0.00000 137 2S 0.00135 0.00020 0.00249 0.00019 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 -0.00001 -0.00001 0.00000 0.00000 142 2S 0.00015 -0.00015 0.00001 -0.00001 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S -0.00249 -0.00207 0.00000 -0.00290 -0.00002 147 2S -0.00971 -0.00439 0.00000 -0.01196 -0.00047 148 3PX 0.00006 0.00002 0.00000 0.00013 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ -0.00002 0.00002 0.00000 0.00005 0.00000 56 57 58 59 60 56 4YY 0.00132 57 4ZZ -0.00019 0.00174 58 4XY 0.00000 0.00000 0.00116 59 4XZ 0.00000 0.00000 0.00000 0.00070 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 61 5 C 1S -0.00003 0.00000 -0.00006 0.00000 -0.00001 62 2S 0.00084 -0.00026 0.00116 0.00010 0.00022 63 2PX 0.00133 -0.00032 0.00012 0.00002 0.00029 64 2PY -0.00056 -0.00041 0.00141 0.00029 0.00025 65 2PZ 0.00029 0.00003 0.00028 0.00023 0.00031 66 3S 0.00145 -0.00085 0.00075 0.00006 0.00013 67 3PX 0.00097 -0.00037 -0.00004 -0.00001 0.00007 68 3PY -0.00019 -0.00081 0.00016 0.00008 0.00002 69 3PZ 0.00024 -0.00019 0.00008 0.00017 0.00024 70 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 71 4YY 0.00006 -0.00004 -0.00008 0.00001 0.00000 72 4ZZ -0.00004 0.00001 -0.00001 0.00000 0.00000 73 4XY -0.00005 -0.00003 0.00005 -0.00001 0.00000 74 4XZ -0.00005 -0.00001 0.00001 -0.00001 -0.00002 75 4YZ 0.00001 0.00000 0.00001 -0.00001 -0.00001 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00007 0.00000 0.00000 0.00000 0.00001 80 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 81 3S 0.00027 -0.00002 0.00000 0.00000 -0.00001 82 3PX 0.00000 0.00000 -0.00004 0.00001 0.00000 83 3PY 0.00054 -0.00002 0.00000 0.00000 0.00002 84 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00001 -0.00001 0.00005 0.00000 0.00000 92 2S 0.00023 -0.00019 0.00025 -0.00006 0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S -0.00001 0.00002 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 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 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00001 0.00000 0.00000 0.00000 -0.00002 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00002 0.00000 0.00000 0.00000 0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00111 0.00531 0.00000 0.00052 0.00000 117 2S -0.00300 0.00614 0.00000 0.00012 0.00000 118 3PX 0.00000 -0.00001 0.00000 -0.00004 0.00000 119 3PY 0.00000 0.00000 -0.00002 0.00000 -0.00003 120 3PZ -0.00005 0.00005 0.00000 0.00001 0.00000 121 13 H 1S 0.00227 -0.00116 0.00262 0.00008 0.00027 122 2S 0.00328 -0.00280 0.00063 0.00002 0.00006 123 3PX -0.00004 -0.00001 0.00000 0.00000 0.00001 124 3PY 0.00002 -0.00005 0.00004 0.00001 0.00000 125 3PZ -0.00001 -0.00001 0.00001 -0.00002 -0.00001 126 14 H 1S -0.00002 0.00002 0.00001 0.00004 0.00002 127 2S -0.00051 0.00057 0.00002 0.00017 0.00006 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00001 -0.00001 0.00003 0.00001 0.00001 132 2S 0.00001 -0.00015 0.00003 0.00008 0.00007 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S -0.00001 0.00000 0.00000 0.00000 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00010 0.00000 0.00004 0.00000 147 2S -0.00016 0.00118 0.00000 0.00005 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05155 62 2S -0.01218 0.30970 63 2PX 0.00000 0.00000 0.38869 64 2PY 0.00000 0.00000 0.00000 0.38098 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.39775 66 3S -0.03349 0.22619 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.09661 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09456 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.09508 70 4XX -0.00114 -0.00483 0.00000 0.00000 0.00000 71 4YY -0.00115 -0.00500 0.00000 0.00000 0.00000 72 4ZZ -0.00107 -0.00545 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00014 -0.00038 -0.00069 -0.00006 77 2S -0.00013 0.00351 0.00800 0.01438 0.00136 78 2PX -0.00032 0.00705 0.00325 0.01935 0.00196 79 2PY -0.00073 0.01508 0.02051 0.02635 0.00351 80 2PZ -0.00007 0.00158 0.00193 0.00397 -0.00075 81 3S 0.00013 0.00248 0.01063 0.01856 0.00130 82 3PX -0.00032 0.00496 -0.00245 0.01174 0.00174 83 3PY -0.00098 0.01254 0.01087 0.00737 0.00241 84 3PZ -0.00011 0.00142 0.00088 0.00296 -0.00043 85 4XX 0.00000 0.00003 -0.00036 0.00021 0.00006 86 4YY -0.00003 0.00085 0.00133 -0.00056 0.00029 87 4ZZ 0.00000 -0.00026 -0.00032 -0.00041 0.00003 88 4XY -0.00006 0.00116 0.00012 0.00142 0.00028 89 4XZ 0.00000 0.00010 0.00002 0.00028 0.00024 90 4YZ -0.00001 0.00022 0.00028 0.00025 0.00031 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00022 0.00015 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 -0.00013 -0.00010 -0.00013 -0.00027 107 2S 0.00014 -0.00245 -0.00202 -0.00153 -0.00412 108 3PX 0.00000 0.00000 0.00001 0.00001 0.00001 109 3PY 0.00000 0.00000 0.00001 0.00001 0.00001 110 3PZ 0.00000 0.00000 0.00001 0.00001 0.00000 111 11 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 112 2S 0.00002 -0.00035 -0.00064 -0.00024 0.00032 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 -0.00013 -0.00010 -0.00013 -0.00027 117 2S 0.00014 -0.00246 -0.00202 -0.00151 -0.00413 118 3PX 0.00000 0.00000 0.00001 0.00001 0.00001 119 3PY 0.00000 0.00000 0.00001 0.00001 0.00001 120 3PZ 0.00000 0.00000 0.00001 0.00001 0.00000 121 13 H 1S 0.00000 -0.00012 -0.00001 -0.00046 0.00000 122 2S 0.00013 -0.00203 -0.00011 -0.00691 0.00002 123 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 124 3PY 0.00000 0.00001 0.00000 0.00006 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S -0.00173 0.02830 0.03338 0.00550 0.05833 127 2S -0.00101 0.01432 0.02293 0.00400 0.04046 128 3PX -0.00008 0.00103 -0.00007 0.00015 0.00157 129 3PY -0.00001 0.00015 0.00015 0.00076 0.00022 130 3PZ -0.00015 0.00166 0.00159 0.00022 0.00011 131 15 H 1S -0.00173 0.02830 0.03370 0.00545 0.05806 132 2S -0.00101 0.01433 0.02315 0.00397 0.04027 133 3PX -0.00008 0.00104 -0.00007 0.00015 0.00158 134 3PY -0.00001 0.00015 0.00015 0.00076 0.00021 135 3PZ -0.00015 0.00166 0.00159 0.00021 0.00010 136 16 H 1S 0.00000 -0.00012 -0.00001 -0.00046 0.00000 137 2S 0.00013 -0.00203 -0.00011 -0.00691 0.00002 138 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 139 3PY 0.00000 0.00001 0.00000 0.00006 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00008 0.00022 0.00015 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 147 2S 0.00002 -0.00035 -0.00065 -0.00024 0.00032 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.27824 67 3PX 0.00000 0.07625 68 3PY 0.00000 0.00000 0.07696 69 3PZ 0.00000 0.00000 0.00000 0.07153 70 4XX -0.00312 0.00000 0.00000 0.00000 0.00058 71 4YY -0.00358 0.00000 0.00000 0.00000 -0.00002 72 4ZZ -0.00412 0.00000 0.00000 0.00000 0.00010 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00032 -0.00049 -0.00076 -0.00007 0.00000 77 2S 0.00257 0.00741 0.01037 0.00100 -0.00001 78 2PX 0.00752 -0.00237 0.01335 0.00142 -0.00033 79 2PY 0.02166 0.01313 0.00632 0.00215 0.00009 80 2PZ 0.00190 0.00073 0.00254 -0.00158 0.00003 81 3S -0.00485 0.00959 0.01311 0.00076 -0.00004 82 3PX 0.00473 -0.00523 0.00966 0.00137 -0.00056 83 3PY 0.01725 0.00851 -0.00174 0.00186 0.00007 84 3PZ 0.00159 0.00038 0.00230 -0.00099 0.00003 85 4XX 0.00010 -0.00064 0.00038 0.00009 0.00000 86 4YY 0.00146 0.00097 -0.00019 0.00024 -0.00006 87 4ZZ -0.00085 -0.00038 -0.00081 -0.00019 0.00001 88 4XY 0.00075 -0.00004 0.00017 0.00008 0.00000 89 4XZ 0.00005 -0.00001 0.00008 0.00017 0.00000 90 4YZ 0.00013 0.00007 0.00002 0.00024 0.00000 91 7 H 1S 0.00008 0.00010 0.00013 -0.00001 0.00000 92 2S 0.00134 0.00149 0.00148 -0.00005 -0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 97 2S 0.00007 0.00016 -0.00002 -0.00003 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 102 2S 0.00007 0.00016 -0.00002 -0.00003 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00185 -0.00039 -0.00178 -0.00201 0.00000 107 2S -0.00721 -0.00246 -0.00405 -0.00760 0.00006 108 3PX 0.00002 0.00001 0.00004 0.00004 0.00000 109 3PY 0.00005 0.00006 0.00003 0.00006 0.00000 110 3PZ -0.00002 0.00002 -0.00001 0.00000 0.00000 111 11 H 1S -0.00046 -0.00011 -0.00035 0.00013 0.00000 112 2S -0.00282 -0.00085 -0.00136 0.00138 -0.00001 113 3PX 0.00000 -0.00001 -0.00001 0.00001 0.00000 114 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 115 3PZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 116 12 H 1S -0.00185 -0.00039 -0.00177 -0.00201 0.00000 117 2S -0.00721 -0.00247 -0.00403 -0.00763 0.00006 118 3PX 0.00002 0.00001 0.00004 0.00004 0.00000 119 3PY 0.00005 0.00006 0.00003 0.00006 0.00000 120 3PZ -0.00002 0.00002 -0.00001 0.00000 0.00000 121 13 H 1S -0.00270 -0.00023 -0.00265 -0.00001 0.00000 122 2S -0.00913 -0.00059 -0.01012 0.00001 -0.00019 123 3PX 0.00001 -0.00002 0.00004 0.00000 0.00000 124 3PY 0.00001 0.00001 0.00020 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 126 14 H 1S 0.03165 0.02007 0.00350 0.03403 -0.00029 127 2S 0.01046 0.02175 0.00398 0.03668 0.00022 128 3PX 0.00058 0.00011 0.00003 0.00033 0.00000 129 3PY 0.00008 0.00003 0.00052 0.00005 0.00000 130 3PZ 0.00084 0.00034 0.00005 -0.00001 -0.00003 131 15 H 1S 0.03164 0.02026 0.00347 0.03386 -0.00027 132 2S 0.01046 0.02196 0.00395 0.03649 0.00025 133 3PX 0.00058 0.00011 0.00003 0.00033 0.00000 134 3PY 0.00008 0.00003 0.00052 0.00005 0.00000 135 3PZ 0.00083 0.00034 0.00005 -0.00001 -0.00003 136 16 H 1S -0.00270 -0.00023 -0.00266 -0.00001 0.00000 137 2S -0.00912 -0.00058 -0.01014 0.00002 -0.00019 138 3PX 0.00001 -0.00002 0.00004 0.00000 0.00000 139 3PY 0.00001 0.00001 0.00020 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 141 17 H 1S 0.00008 0.00010 0.00013 -0.00001 0.00000 142 2S 0.00134 0.00149 0.00149 -0.00004 -0.00001 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S -0.00046 -0.00011 -0.00035 0.00013 0.00000 147 2S -0.00283 -0.00085 -0.00137 0.00139 -0.00001 148 3PX 0.00000 -0.00001 -0.00001 0.00001 0.00000 149 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 150 3PZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00136 72 4ZZ -0.00011 0.00089 73 4XY 0.00000 0.00000 0.00097 74 4XZ 0.00000 0.00000 0.00000 0.00144 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00056 76 6 C 1S -0.00004 0.00000 -0.00006 -0.00001 -0.00001 77 2S 0.00093 -0.00025 0.00110 0.00010 0.00023 78 2PX 0.00146 -0.00028 0.00008 0.00001 0.00030 79 2PY -0.00056 -0.00042 0.00139 0.00032 0.00026 80 2PZ 0.00025 0.00003 0.00031 0.00023 0.00030 81 3S 0.00177 -0.00089 0.00066 0.00007 0.00012 82 3PX 0.00120 -0.00042 -0.00003 0.00000 0.00008 83 3PY -0.00028 -0.00062 0.00017 0.00008 0.00003 84 3PZ 0.00019 -0.00017 0.00008 0.00013 0.00026 85 4XX -0.00007 0.00001 0.00001 0.00000 -0.00003 86 4YY 0.00006 -0.00004 -0.00005 -0.00005 0.00001 87 4ZZ -0.00004 0.00001 -0.00003 -0.00001 0.00000 88 4XY -0.00008 -0.00001 0.00005 0.00001 0.00001 89 4XZ 0.00001 0.00000 -0.00001 -0.00001 -0.00001 90 4YZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 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 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00001 0.00002 0.00000 0.00004 0.00003 107 2S -0.00026 0.00043 -0.00007 0.00023 0.00012 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00003 0.00005 -0.00002 -0.00002 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00001 0.00003 0.00000 0.00004 0.00003 117 2S -0.00026 0.00043 -0.00007 0.00023 0.00012 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00011 0.00000 0.00000 0.00000 0.00000 122 2S 0.00081 -0.00009 -0.00005 -0.00001 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S -0.00106 0.00091 0.00027 0.00321 0.00043 127 2S -0.00234 0.00172 0.00007 0.00080 0.00010 128 3PX 0.00000 -0.00006 0.00000 0.00003 -0.00001 129 3PY 0.00001 0.00001 -0.00003 -0.00001 0.00000 130 3PZ -0.00005 0.00001 -0.00001 0.00002 0.00002 131 15 H 1S -0.00106 0.00089 0.00027 0.00322 0.00042 132 2S -0.00235 0.00169 0.00007 0.00080 0.00010 133 3PX 0.00000 -0.00006 0.00000 0.00003 -0.00001 134 3PY 0.00001 0.00001 -0.00003 -0.00001 0.00000 135 3PZ -0.00004 0.00001 -0.00001 0.00002 0.00002 136 16 H 1S 0.00011 0.00000 0.00000 0.00000 0.00000 137 2S 0.00081 -0.00009 -0.00005 -0.00001 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00003 0.00006 -0.00002 -0.00002 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05173 77 2S -0.01203 0.30880 78 2PX 0.00000 0.00000 0.38669 79 2PY 0.00000 0.00000 0.00000 0.38974 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.39322 81 3S -0.03412 0.22604 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.09511 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.09399 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.09606 85 4XX -0.00113 -0.00508 0.00000 0.00000 0.00000 86 4YY -0.00112 -0.00487 0.00000 0.00000 0.00000 87 4ZZ -0.00108 -0.00550 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00001 0.00000 0.00003 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00010 0.00031 0.00004 0.00003 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00001 0.00015 -0.00003 0.00002 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00170 0.02776 0.00373 0.00005 0.09295 107 2S -0.00092 0.01347 0.00258 0.00004 0.06447 108 3PX -0.00001 0.00010 0.00088 0.00000 0.00023 109 3PY 0.00000 0.00000 0.00000 0.00111 0.00000 110 3PZ -0.00023 0.00272 0.00024 0.00000 0.00217 111 11 H 1S 0.00000 -0.00014 -0.00011 0.00000 -0.00042 112 2S 0.00016 -0.00270 -0.00130 0.00000 -0.00705 113 3PX 0.00000 0.00001 0.00001 0.00000 0.00003 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00002 0.00000 0.00003 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00005 0.00001 -0.00002 0.00007 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00006 0.00002 0.00030 0.00002 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 -0.00013 -0.00023 -0.00024 -0.00004 127 2S 0.00014 -0.00221 -0.00356 -0.00360 -0.00051 128 3PX 0.00000 0.00000 0.00002 0.00002 0.00000 129 3PY 0.00000 0.00001 0.00002 0.00003 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 -0.00013 -0.00024 -0.00006 -0.00018 132 2S 0.00013 -0.00233 -0.00349 -0.00096 -0.00304 133 3PX 0.00000 0.00000 0.00002 0.00001 0.00001 134 3PY 0.00000 0.00000 0.00002 0.00001 0.00001 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S -0.00175 0.02872 0.02525 0.06856 0.00349 137 2S -0.00119 0.01570 0.01759 0.04710 0.00246 138 3PX -0.00006 0.00073 0.00006 0.00132 0.00005 139 3PY -0.00018 0.00203 0.00132 0.00068 0.00014 140 3PZ -0.00001 0.00008 0.00005 0.00015 0.00097 141 17 H 1S 0.00000 -0.00012 -0.00034 -0.00010 -0.00002 142 2S 0.00013 -0.00209 -0.00541 -0.00144 -0.00034 143 3PX 0.00000 0.00001 0.00005 0.00001 0.00001 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00005 0.00012 0.00001 -0.00008 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3S 0.27473 82 3PX 0.00000 0.07673 83 3PY 0.00000 0.00000 0.07267 84 3PZ 0.00000 0.00000 0.00000 0.07401 85 4XX -0.00346 0.00000 0.00000 0.00000 0.00109 86 4YY -0.00363 0.00000 0.00000 0.00000 0.00003 87 4ZZ -0.00389 0.00000 0.00000 0.00000 -0.00009 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00001 -0.00001 0.00000 0.00000 92 2S 0.00015 -0.00015 0.00001 -0.00001 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00007 0.00020 -0.00004 0.00003 0.00000 97 2S 0.00114 0.00254 -0.00015 0.00026 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S -0.00015 -0.00020 -0.00003 -0.00003 0.00000 102 2S -0.00139 -0.00040 -0.00023 -0.00004 -0.00003 103 3PX -0.00001 -0.00002 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.03390 0.00244 0.00003 0.05519 -0.00106 107 2S 0.01420 0.00257 0.00003 0.05932 -0.00247 108 3PX 0.00005 0.00057 0.00000 0.00005 0.00001 109 3PY 0.00000 0.00000 0.00064 0.00000 0.00000 110 3PZ 0.00149 0.00006 0.00000 0.00011 -0.00004 111 11 H 1S -0.00249 -0.00207 0.00000 -0.00290 -0.00002 112 2S -0.00970 -0.00440 0.00000 -0.01195 -0.00047 113 3PX 0.00006 0.00002 0.00000 0.00013 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00002 0.00002 0.00000 0.00005 0.00000 116 12 H 1S -0.00009 -0.00001 -0.00013 -0.00009 0.00000 117 2S -0.00055 -0.00003 -0.00057 -0.00021 0.00001 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY -0.00001 0.00000 -0.00001 -0.00001 0.00000 120 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 121 13 H 1S 0.00008 0.00002 0.00019 0.00002 0.00000 122 2S 0.00135 0.00020 0.00250 0.00019 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S -0.00245 -0.00129 -0.00169 -0.00005 0.00004 127 2S -0.00851 -0.00509 -0.00620 -0.00053 0.00044 128 3PX 0.00002 0.00004 0.00007 0.00000 0.00000 129 3PY 0.00004 0.00010 0.00007 0.00000 0.00000 130 3PZ -0.00002 -0.00002 -0.00002 0.00000 0.00000 131 15 H 1S -0.00178 -0.00287 -0.00066 -0.00051 0.00002 132 2S -0.00604 -0.00848 -0.00167 -0.00359 0.00017 133 3PX 0.00002 0.00003 0.00004 0.00003 0.00000 134 3PY 0.00005 0.00008 0.00000 0.00004 0.00000 135 3PZ -0.00002 -0.00001 0.00001 0.00001 0.00000 136 16 H 1S 0.03200 0.01465 0.03941 0.00179 -0.00071 137 2S 0.01233 0.01610 0.04251 0.00182 -0.00072 138 3PX 0.00038 0.00022 0.00028 0.00001 0.00000 139 3PY 0.00109 0.00028 -0.00002 0.00003 -0.00005 140 3PZ 0.00004 0.00001 0.00003 0.00061 -0.00001 141 17 H 1S -0.00244 -0.00161 -0.00038 -0.00040 0.00004 142 2S -0.00777 -0.00676 -0.00197 -0.00099 0.00023 143 3PX 0.00004 0.00018 0.00003 0.00003 0.00000 144 3PY -0.00003 -0.00002 0.00000 -0.00001 0.00000 145 3PZ 0.00002 0.00006 0.00001 -0.00002 0.00000 146 18 H 1S 0.00005 0.00014 -0.00001 -0.00015 0.00000 147 2S 0.00078 0.00087 0.00003 -0.00051 0.00002 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4YY 0.00132 87 4ZZ -0.00019 0.00174 88 4XY 0.00000 0.00000 0.00116 89 4XZ 0.00000 0.00000 0.00000 0.00070 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00002 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S -0.00111 0.00531 0.00000 0.00052 0.00000 107 2S -0.00300 0.00615 0.00000 0.00012 0.00000 108 3PX 0.00000 -0.00001 0.00000 -0.00004 0.00000 109 3PY 0.00000 0.00000 -0.00002 0.00000 -0.00003 110 3PZ -0.00005 0.00005 0.00000 0.00001 0.00000 111 11 H 1S 0.00000 0.00010 0.00000 0.00004 0.00000 112 2S -0.00016 0.00118 0.00000 0.00005 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00001 0.00000 0.00000 0.00000 -0.00002 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S -0.00001 0.00000 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00001 -0.00001 0.00003 0.00001 0.00001 127 2S 0.00001 -0.00015 0.00003 0.00008 0.00007 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S -0.00002 0.00002 0.00001 0.00004 0.00002 132 2S -0.00051 0.00057 0.00002 0.00016 0.00006 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00226 -0.00116 0.00262 0.00008 0.00028 137 2S 0.00327 -0.00280 0.00063 0.00002 0.00006 138 3PX -0.00004 -0.00001 0.00000 0.00000 0.00001 139 3PY 0.00002 -0.00005 0.00004 0.00001 0.00000 140 3PZ -0.00001 -0.00001 0.00001 -0.00002 -0.00001 141 17 H 1S 0.00001 -0.00001 0.00005 0.00000 0.00000 142 2S 0.00023 -0.00019 0.00025 -0.00006 0.00001 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00002 0.00000 0.00000 0.00000 0.00001 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21907 92 2S 0.12299 0.17557 93 3PX 0.00000 0.00000 0.00022 94 3PY 0.00000 0.00000 0.00000 0.00036 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 96 8 H 1S -0.00003 -0.00133 0.00000 0.00000 0.00000 97 2S -0.00148 -0.00683 0.00001 -0.00003 -0.00001 98 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 99 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 100 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 101 9 H 1S 0.00000 0.00016 0.00000 0.00000 0.00000 102 2S 0.00015 0.00157 -0.00001 -0.00002 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00009 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00001 -0.00043 0.00000 0.00000 0.00000 117 2S -0.00049 -0.00244 -0.00001 -0.00001 -0.00003 118 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 121 13 H 1S -0.00001 -0.00052 0.00000 0.00000 0.00000 122 2S -0.00052 -0.00207 -0.00004 0.00000 0.00000 123 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00011 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S -0.00047 -0.00746 0.00001 0.00001 0.00009 147 2S -0.00783 -0.02437 0.00000 -0.00006 0.00034 148 3PX 0.00003 0.00011 0.00000 0.00000 0.00000 149 3PY 0.00006 0.00023 0.00000 0.00000 0.00000 150 3PZ 0.00003 -0.00004 0.00000 0.00000 0.00000 96 97 98 99 100 96 8 H 1S 0.21898 97 2S 0.12330 0.17802 98 3PX 0.00000 0.00000 0.00025 99 3PY 0.00000 0.00000 0.00000 0.00016 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033 101 9 H 1S -0.00047 -0.00759 0.00000 0.00001 0.00010 102 2S -0.00759 -0.02366 0.00000 0.00003 0.00026 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00001 0.00003 0.00000 0.00000 0.00000 105 3PZ 0.00010 0.00026 0.00000 0.00000 0.00001 106 10 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 0.00001 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S -0.00003 -0.00138 0.00000 0.00000 0.00000 112 2S -0.00149 -0.00650 -0.00004 0.00000 0.00000 113 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 115 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00017 0.00000 0.00000 0.00000 117 2S 0.00021 0.00249 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00001 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00004 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00015 0.00000 0.00000 0.00000 142 2S 0.00016 0.00157 0.00000 -0.00003 0.00000 143 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 144 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00042 0.00000 0.00000 0.00000 147 2S 0.00042 0.00481 0.00000 0.00000 0.00000 148 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 9 H 1S 0.21897 102 2S 0.12329 0.17801 103 3PX 0.00000 0.00000 0.00025 104 3PY 0.00000 0.00000 0.00000 0.00016 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033 106 10 H 1S 0.00000 0.00017 0.00000 0.00000 0.00000 107 2S 0.00021 0.00248 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 H 1S 0.00000 0.00042 0.00000 0.00000 0.00000 112 2S 0.00042 0.00481 0.00000 0.00000 0.00000 113 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 117 2S 0.00000 0.00002 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00004 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00001 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S -0.00003 -0.00148 0.00000 0.00000 0.00000 142 2S -0.00133 -0.00683 -0.00001 -0.00001 -0.00001 143 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 144 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 145 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 146 18 H 1S -0.00003 -0.00138 0.00000 0.00000 0.00000 147 2S -0.00148 -0.00649 -0.00004 0.00000 0.00000 148 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 149 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 150 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 106 107 108 109 110 106 10 H 1S 0.21875 107 2S 0.12368 0.18132 108 3PX 0.00000 0.00000 0.00015 109 3PY 0.00000 0.00000 0.00000 0.00015 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 111 11 H 1S 0.00000 0.00046 0.00000 0.00000 0.00000 112 2S 0.00046 0.00553 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00009 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S -0.00003 -0.00149 0.00000 0.00000 0.00000 127 2S -0.00139 -0.00652 -0.00002 -0.00001 -0.00001 128 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00042 0.00000 0.00000 0.00000 132 2S 0.00042 0.00481 -0.00001 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S -0.00047 -0.00783 0.00003 0.00006 0.00003 137 2S -0.00746 -0.02437 0.00011 0.00023 -0.00004 138 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00001 -0.00006 0.00000 0.00000 0.00000 140 3PZ 0.00009 0.00034 0.00000 0.00000 0.00000 141 17 H 1S -0.00001 -0.00050 0.00000 0.00000 0.00000 142 2S -0.00043 -0.00246 -0.00002 -0.00001 -0.00001 143 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 144 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 145 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 -0.00008 0.00000 0.00000 0.00000 147 2S -0.00008 -0.00025 0.00000 0.00002 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 11 H 1S 0.21875 112 2S 0.12368 0.18132 113 3PX 0.00000 0.00000 0.00015 114 3PY 0.00000 0.00000 0.00000 0.00015 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 116 12 H 1S 0.00000 -0.00008 0.00000 0.00000 0.00000 117 2S -0.00008 -0.00025 0.00000 0.00002 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 123 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00001 0.00001 0.00000 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00021 0.00000 0.00000 0.00000 132 2S 0.00016 0.00247 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S -0.00001 -0.00050 0.00000 0.00000 0.00000 137 2S -0.00043 -0.00246 -0.00002 -0.00001 -0.00001 138 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 139 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 140 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 141 17 H 1S -0.00047 -0.00783 0.00003 0.00006 0.00003 142 2S -0.00746 -0.02437 0.00011 0.00023 -0.00004 143 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00001 -0.00006 0.00000 0.00000 0.00000 145 3PZ 0.00009 0.00034 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 12 H 1S 0.21875 117 2S 0.12368 0.18135 118 3PX 0.00000 0.00000 0.00015 119 3PY 0.00000 0.00000 0.00000 0.00015 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 121 13 H 1S -0.00047 -0.00783 0.00003 0.00006 0.00003 122 2S -0.00746 -0.02437 0.00011 0.00023 -0.00004 123 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 124 3PY 0.00001 -0.00006 0.00000 0.00000 0.00000 125 3PZ 0.00009 0.00034 0.00000 0.00000 0.00000 126 14 H 1S 0.00000 0.00042 0.00000 0.00000 0.00000 127 2S 0.00042 0.00482 -0.00001 0.00000 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 15 H 1S -0.00003 -0.00148 0.00000 0.00000 0.00000 132 2S -0.00138 -0.00648 -0.00002 -0.00001 -0.00001 133 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 -0.00009 0.00000 0.00000 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00046 0.00000 0.00000 0.00000 147 2S 0.00046 0.00553 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 13 H 1S 0.21907 122 2S 0.12299 0.17559 123 3PX 0.00000 0.00000 0.00022 124 3PY 0.00000 0.00000 0.00000 0.00036 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 126 14 H 1S -0.00003 -0.00133 0.00000 0.00000 0.00000 127 2S -0.00148 -0.00682 0.00001 -0.00003 -0.00001 128 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 129 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 131 15 H 1S 0.00000 0.00016 0.00000 0.00000 0.00000 132 2S 0.00015 0.00156 -0.00001 -0.00002 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 -0.00011 0.00000 0.00000 0.00000 138 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S -0.00001 -0.00043 0.00000 0.00000 0.00000 147 2S -0.00049 -0.00244 -0.00001 -0.00001 -0.00003 148 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 149 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 150 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 126 127 128 129 130 126 14 H 1S 0.21897 127 2S 0.12330 0.17802 128 3PX 0.00000 0.00000 0.00025 129 3PY 0.00000 0.00000 0.00000 0.00016 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00033 131 15 H 1S -0.00047 -0.00759 0.00000 0.00001 0.00010 132 2S -0.00759 -0.02366 0.00000 0.00003 0.00025 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00001 0.00003 0.00000 0.00000 0.00000 135 3PZ 0.00010 0.00026 0.00000 0.00000 0.00001 136 16 H 1S 0.00000 0.00016 0.00000 0.00000 0.00000 137 2S 0.00016 0.00158 0.00000 -0.00003 0.00000 138 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 139 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00017 0.00000 0.00000 0.00000 147 2S 0.00021 0.00250 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 15 H 1S 0.21898 132 2S 0.12330 0.17801 133 3PX 0.00000 0.00000 0.00025 134 3PY 0.00000 0.00000 0.00000 0.00016 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00032 136 16 H 1S -0.00003 -0.00148 0.00000 0.00000 0.00000 137 2S -0.00133 -0.00684 -0.00001 -0.00001 -0.00001 138 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 139 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 140 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 141 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 143 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 147 2S 0.00000 0.00002 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 16 H 1S 0.21907 137 2S 0.12298 0.17557 138 3PX 0.00000 0.00000 0.00022 139 3PY 0.00000 0.00000 0.00000 0.00036 140 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 141 17 H 1S -0.00001 -0.00052 0.00000 0.00000 0.00000 142 2S -0.00052 -0.00206 -0.00004 0.00000 0.00000 143 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 144 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 17 H 1S 0.21907 142 2S 0.12299 0.17558 143 3PX 0.00000 0.00000 0.00022 144 3PY 0.00000 0.00000 0.00000 0.00036 145 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 146 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00009 0.00000 0.00000 0.00000 148 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 18 H 1S 0.21875 147 2S 0.12368 0.18135 148 3PX 0.00000 0.00000 0.00015 149 3PY 0.00000 0.00000 0.00000 0.00015 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 Gross orbital populations: 1 1 1 C 1S 1.99227 2 2S 0.68340 3 2PX 0.69267 4 2PY 0.69765 5 2PZ 0.70258 6 3S 0.58841 7 3PX 0.25044 8 3PY 0.27637 9 3PZ 0.29693 10 4XX -0.00681 11 4YY -0.00560 12 4ZZ -0.00512 13 4XY 0.01039 14 4XZ 0.00633 15 4YZ 0.00264 16 2 C 1S 1.99219 17 2S 0.68444 18 2PX 0.69578 19 2PY 0.68366 20 2PZ 0.70909 21 3S 0.58034 22 3PX 0.28051 23 3PY 0.24230 24 3PZ 0.30489 25 4XX -0.00943 26 4YY -0.00512 27 4ZZ -0.00980 28 4XY 0.00901 29 4XZ 0.01196 30 4YZ 0.00501 31 3 C 1S 1.99227 32 2S 0.68340 33 2PX 0.69271 34 2PY 0.69765 35 2PZ 0.70255 36 3S 0.58841 37 3PX 0.25047 38 3PY 0.27638 39 3PZ 0.29683 40 4XX -0.00682 41 4YY -0.00560 42 4ZZ -0.00512 43 4XY 0.01040 44 4XZ 0.00635 45 4YZ 0.00264 46 4 C 1S 1.99227 47 2S 0.68340 48 2PX 0.69271 49 2PY 0.69769 50 2PZ 0.70254 51 3S 0.58842 52 3PX 0.25045 53 3PY 0.27637 54 3PZ 0.29682 55 4XX -0.00681 56 4YY -0.00560 57 4ZZ -0.00512 58 4XY 0.01040 59 4XZ 0.00635 60 4YZ 0.00264 61 5 C 1S 1.99219 62 2S 0.68444 63 2PX 0.69578 64 2PY 0.68366 65 2PZ 0.70909 66 3S 0.58034 67 3PX 0.28051 68 3PY 0.24230 69 3PZ 0.30489 70 4XX -0.00943 71 4YY -0.00512 72 4ZZ -0.00980 73 4XY 0.00901 74 4XZ 0.01196 75 4YZ 0.00501 76 6 C 1S 1.99227 77 2S 0.68340 78 2PX 0.69268 79 2PY 0.69761 80 2PZ 0.70259 81 3S 0.58840 82 3PX 0.25046 83 3PY 0.27637 84 3PZ 0.29694 85 4XX -0.00681 86 4YY -0.00560 87 4ZZ -0.00513 88 4XY 0.01040 89 4XZ 0.00633 90 4YZ 0.00264 91 7 H 1S 0.53616 92 2S 0.36429 93 3PX 0.00354 94 3PY 0.00585 95 3PZ 0.00251 96 8 H 1S 0.53626 97 2S 0.36144 98 3PX 0.00414 99 3PY 0.00252 100 3PZ 0.00522 101 9 H 1S 0.53626 102 2S 0.36145 103 3PX 0.00414 104 3PY 0.00252 105 3PZ 0.00522 106 10 H 1S 0.53604 107 2S 0.36023 108 3PX 0.00246 109 3PY 0.00236 110 3PZ 0.00702 111 11 H 1S 0.53604 112 2S 0.36023 113 3PX 0.00246 114 3PY 0.00236 115 3PZ 0.00702 116 12 H 1S 0.53604 117 2S 0.36026 118 3PX 0.00246 119 3PY 0.00236 120 3PZ 0.00702 121 13 H 1S 0.53615 122 2S 0.36431 123 3PX 0.00354 124 3PY 0.00586 125 3PZ 0.00251 126 14 H 1S 0.53626 127 2S 0.36143 128 3PX 0.00413 129 3PY 0.00252 130 3PZ 0.00522 131 15 H 1S 0.53626 132 2S 0.36146 133 3PX 0.00415 134 3PY 0.00252 135 3PZ 0.00521 136 16 H 1S 0.53615 137 2S 0.36427 138 3PX 0.00354 139 3PY 0.00585 140 3PZ 0.00251 141 17 H 1S 0.53615 142 2S 0.36429 143 3PX 0.00354 144 3PY 0.00585 145 3PZ 0.00251 146 18 H 1S 0.53604 147 2S 0.36026 148 3PX 0.00246 149 3PY 0.00236 150 3PZ 0.00702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904612 0.374036 -0.054326 -0.009089 -0.042098 0.382698 2 C 0.374036 4.912017 0.374057 -0.042107 -0.020143 -0.042089 3 C -0.054326 0.374057 4.904708 0.382659 -0.042098 -0.009106 4 C -0.009089 -0.042107 0.382659 4.904582 0.374140 -0.054327 5 C -0.042098 -0.020143 -0.042098 0.374140 4.912015 0.373954 6 C 0.382698 -0.042089 -0.009106 -0.054327 0.373954 4.904741 7 H 0.004925 -0.033978 0.380534 -0.031088 0.005011 0.000027 8 H -0.035204 0.380739 -0.034976 -0.002404 0.000178 0.004518 9 H -0.034969 0.380748 -0.035203 0.004520 0.000176 -0.002388 10 H -0.043978 -0.005416 0.001298 -0.001589 -0.036988 0.384634 11 H 0.384639 -0.036998 -0.001607 0.001302 -0.005414 -0.043976 12 H 0.001298 -0.005436 -0.044007 0.384622 -0.037006 -0.001628 13 H 0.000028 0.005012 -0.031094 0.380533 -0.033982 0.004930 14 H 0.004514 0.000178 -0.002425 -0.034992 0.380751 -0.035212 15 H -0.002367 0.000176 0.004524 -0.035195 0.380737 -0.034954 16 H -0.031102 0.005012 0.000027 0.004920 -0.033976 0.380542 17 H 0.380540 -0.033980 0.004925 0.000027 0.005013 -0.031108 18 H -0.001610 -0.036996 0.384618 -0.044009 -0.005438 0.001294 7 8 9 10 11 12 1 C 0.004925 -0.035204 -0.034969 -0.043978 0.384639 0.001298 2 C -0.033978 0.380739 0.380748 -0.005416 -0.036998 -0.005436 3 C 0.380534 -0.034976 -0.035203 0.001298 -0.001607 -0.044007 4 C -0.031088 -0.002404 0.004520 -0.001589 0.001302 0.384622 5 C 0.005011 0.000178 0.000176 -0.036988 -0.005414 -0.037006 6 C 0.000027 0.004518 -0.002388 0.384634 -0.043976 -0.001628 7 H 0.641355 -0.009735 0.001826 -0.000054 -0.000093 -0.003451 8 H -0.009735 0.644329 -0.038522 0.000020 -0.009476 0.002870 9 H 0.001826 -0.038522 0.644310 0.002862 0.005644 0.000021 10 H -0.000054 0.000020 0.002862 0.648162 0.006449 -0.000155 11 H -0.000093 -0.009476 0.005644 0.006449 0.648163 -0.000371 12 H -0.003451 0.002870 0.000021 -0.000155 -0.000371 0.648201 13 H -0.003198 -0.000101 -0.000188 -0.000094 -0.000054 -0.039329 14 H -0.000101 0.000012 0.000037 -0.009496 0.000019 0.005649 15 H -0.000188 0.000037 0.000012 0.005640 0.002849 -0.009443 16 H -0.000003 -0.000188 -0.000101 -0.039329 -0.003479 -0.000092 17 H -0.000113 0.001832 -0.009735 -0.003480 -0.039330 -0.000054 18 H -0.039328 0.005645 -0.009462 -0.000370 -0.000155 0.006451 13 14 15 16 17 18 1 C 0.000028 0.004514 -0.002367 -0.031102 0.380540 -0.001610 2 C 0.005012 0.000178 0.000176 0.005012 -0.033980 -0.036996 3 C -0.031094 -0.002425 0.004524 0.000027 0.004925 0.384618 4 C 0.380533 -0.034992 -0.035195 0.004920 0.000027 -0.044009 5 C -0.033982 0.380751 0.380737 -0.033976 0.005013 -0.005438 6 C 0.004930 -0.035212 -0.034954 0.380542 -0.031108 0.001294 7 H -0.003198 -0.000101 -0.000188 -0.000003 -0.000113 -0.039328 8 H -0.000101 0.000012 0.000037 -0.000188 0.001832 0.005645 9 H -0.000188 0.000037 0.000012 -0.000101 -0.009735 -0.009462 10 H -0.000094 -0.009496 0.005640 -0.039329 -0.003480 -0.000370 11 H -0.000054 0.000019 0.002849 -0.003479 -0.039330 -0.000155 12 H -0.039329 0.005649 -0.009443 -0.000092 -0.000054 0.006451 13 H 0.641378 -0.009719 0.001814 -0.000113 -0.000003 -0.003452 14 H -0.009719 0.644329 -0.038522 0.001845 -0.000188 0.002883 15 H 0.001814 -0.038522 0.644308 -0.009751 -0.000101 0.000021 16 H -0.000113 0.001845 -0.009751 0.641350 -0.003181 -0.000054 17 H -0.000003 -0.000188 -0.000101 -0.003181 0.641371 -0.000093 18 H -0.003452 0.002883 0.000021 -0.000054 -0.000093 0.648198 Mulliken charges: 1 1 C -0.182546 2 C -0.174832 3 C -0.182508 4 C -0.182505 5 C -0.174832 6 C -0.182550 7 H 0.087650 8 H 0.090425 9 H 0.090413 10 H 0.091882 11 H 0.091887 12 H 0.091861 13 H 0.087631 14 H 0.090435 15 H 0.090403 16 H 0.087673 17 H 0.087656 18 H 0.091857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003003 2 C 0.006006 3 C -0.003002 4 C -0.003013 5 C 0.006006 6 C -0.002994 APT charges: 1 1 C 0.108711 2 C 0.120485 3 C 0.108695 4 C 0.108683 5 C 0.120485 6 C 0.108725 7 H -0.056653 8 H -0.059775 9 H -0.059778 10 H -0.052540 11 H -0.052525 12 H -0.052514 13 H -0.056647 14 H -0.059766 15 H -0.059786 16 H -0.056640 17 H -0.056633 18 H -0.052527 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000447 2 C 0.000932 3 C -0.000485 4 C -0.000478 5 C 0.000932 6 C -0.000455 Electronic spatial extent (au): = 590.2094 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0369 YY= -39.8478 ZZ= -39.3943 XY= 0.0000 XZ= 0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2772 YY= -0.0881 ZZ= 0.3653 XY= 0.0000 XZ= 0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0007 ZZZ= -0.0020 XYY= 0.0000 XXY= -0.0004 XXZ= 0.0033 XZZ= 0.0000 YZZ= 0.0021 YYZ= 0.0005 XYZ= 1.0101 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -363.5933 YYYY= -337.6394 ZZZZ= -109.5932 XXXY= 0.0051 XXXZ= 0.0136 YYYX= -0.0024 YYYZ= -0.0001 ZZZX= -0.0071 ZZZY= 0.0000 XXYY= -114.7444 XXZZ= -77.3142 YYZZ= -77.7596 XXYZ= 0.0000 YYXZ= 0.0060 ZZXY= -0.0013 N-N= 2.551030856448D+02 E-N=-1.054958095848D+03 KE= 2.334884207442D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.173575 15.882713 2 O -10.173554 15.884228 3 O -10.173298 15.884763 4 O -10.173227 15.886986 5 O -10.173076 15.887483 6 O -10.173047 15.892819 7 O -0.817902 1.280828 8 O -0.728723 1.401419 9 O -0.727505 1.387630 10 O -0.608020 1.307049 11 O -0.599886 1.362735 12 O -0.518511 1.294923 13 O -0.474326 0.854440 14 O -0.469752 0.901029 15 O -0.425785 0.968397 16 O -0.394593 1.031013 17 O -0.369269 1.165303 18 O -0.361626 1.192582 19 O -0.357741 1.267917 20 O -0.350386 1.078451 21 O -0.342773 1.116130 22 O -0.293033 1.290115 23 O -0.292036 1.339823 24 O -0.291968 1.185435 25 V 0.080001 0.877346 26 V 0.109612 0.801935 27 V 0.133257 0.927085 28 V 0.147877 0.998010 29 V 0.152129 0.962037 30 V 0.157280 0.959057 31 V 0.158906 0.983400 32 V 0.176419 1.279718 33 V 0.184760 1.397317 34 V 0.186228 1.048769 35 V 0.211564 1.285717 36 V 0.216434 1.385366 37 V 0.221302 1.242709 38 V 0.247439 1.134388 39 V 0.251096 1.366282 40 V 0.284180 1.407418 41 V 0.306880 1.585885 42 V 0.331995 1.633203 43 V 0.509422 1.654390 44 V 0.518007 1.719057 45 V 0.551848 1.709954 46 V 0.562838 1.778472 47 V 0.569572 1.722599 48 V 0.582498 1.718616 49 V 0.582649 1.755308 50 V 0.640163 2.448957 51 V 0.651371 2.865231 52 V 0.657427 2.614839 53 V 0.697059 2.079728 54 V 0.704949 2.595546 55 V 0.716140 2.601069 56 V 0.764510 2.045405 57 V 0.768188 2.560859 58 V 0.811452 1.833776 59 V 0.828326 2.424158 60 V 0.838536 2.568402 61 V 0.841604 2.401467 62 V 0.871793 2.497503 63 V 0.876359 2.516369 64 V 0.894516 2.308773 65 V 0.916600 2.448616 66 V 0.921975 2.479704 67 V 0.931965 2.457761 68 V 0.938769 2.522118 69 V 0.944841 2.588802 70 V 0.956263 2.632779 71 V 0.988505 1.934928 72 V 1.109767 2.109429 73 V 1.150520 2.143524 74 V 1.252572 2.301012 75 V 1.265368 2.301989 76 V 1.326074 2.301443 77 V 1.438757 2.343243 78 V 1.449967 2.559287 79 V 1.522183 2.567957 80 V 1.591840 2.588106 81 V 1.597323 2.592878 82 V 1.621585 2.630078 83 V 1.644363 2.614737 84 V 1.728150 3.022025 85 V 1.753637 2.728142 86 V 1.756037 2.757685 87 V 1.804223 2.870857 88 V 1.823188 3.136153 89 V 1.852046 2.950746 90 V 1.897584 3.272585 91 V 1.926493 3.177643 92 V 1.926922 3.052085 93 V 1.939956 3.329541 94 V 1.972313 3.330447 95 V 2.048282 3.249134 96 V 2.067308 3.197458 97 V 2.104628 3.253946 98 V 2.108066 3.199916 99 V 2.190478 3.207255 100 V 2.195395 3.234363 101 V 2.204629 3.148015 102 V 2.232259 3.209205 103 V 2.252705 3.373470 104 V 2.290322 3.512372 105 V 2.291641 3.529020 106 V 2.296904 3.192062 107 V 2.321829 3.306481 108 V 2.345636 3.639880 109 V 2.348973 3.458474 110 V 2.370015 3.241983 111 V 2.416572 3.347933 112 V 2.437259 3.392941 113 V 2.498419 3.533097 114 V 2.508734 3.497430 115 V 2.527315 3.465683 116 V 2.572696 3.617514 117 V 2.589788 3.842386 118 V 2.605951 3.599980 119 V 2.634797 3.583205 120 V 2.644453 3.639119 121 V 2.737782 3.816073 122 V 2.747930 3.797048 123 V 2.772797 3.892831 124 V 2.796064 3.939593 125 V 2.806448 3.756353 126 V 2.836685 3.892672 127 V 2.866225 4.003955 128 V 2.879646 4.011461 129 V 2.907207 3.951694 130 V 2.928339 4.255706 131 V 2.978740 4.006373 132 V 3.004246 4.091868 133 V 3.202679 4.910715 134 V 3.286686 5.029611 135 V 3.288998 4.941876 136 V 3.290304 4.989795 137 V 3.357984 4.966953 138 V 3.363488 5.016530 139 V 3.409561 4.955015 140 V 3.472888 5.142366 141 V 3.510829 5.091364 142 V 3.527448 5.155893 143 V 3.540143 5.156054 144 V 3.588734 5.167083 145 V 4.278396 9.839974 146 V 4.455544 10.078748 147 V 4.486670 10.247642 148 V 4.593377 10.195457 149 V 4.703640 10.507476 150 V 4.846301 10.738392 Total kinetic energy from orbitals= 2.334884207442D+02 Exact polarizability: 63.784 -0.001 63.352 0.002 0.000 56.576 Approx polarizability: 82.471 -0.001 82.283 0.001 0.000 84.761 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Cyclohexane boat opto Storage needed: 68640 in NPA, 90789 in NBO ( 268433656 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99935 -10.03736 2 C 1 S Val( 2S) 1.03704 -0.22363 3 C 1 S Ryd( 3S) 0.00062 1.50477 4 C 1 S Ryd( 4S) 0.00002 4.36397 5 C 1 px Val( 2p) 1.08169 -0.05731 6 C 1 px Ryd( 3p) 0.00219 0.70573 7 C 1 py Val( 2p) 1.15128 -0.06205 8 C 1 py Ryd( 3p) 0.00268 0.76919 9 C 1 pz Val( 2p) 1.19108 -0.06388 10 C 1 pz Ryd( 3p) 0.00187 0.73460 11 C 1 dxy Ryd( 3d) 0.00085 2.38097 12 C 1 dxz Ryd( 3d) 0.00051 2.22880 13 C 1 dyz Ryd( 3d) 0.00023 2.10042 14 C 1 dx2y2 Ryd( 3d) 0.00055 2.19811 15 C 1 dz2 Ryd( 3d) 0.00105 2.51078 16 C 2 S Cor( 1S) 1.99936 -10.03904 17 C 2 S Val( 2S) 1.03968 -0.22447 18 C 2 S Ryd( 3S) 0.00058 1.45918 19 C 2 S Ryd( 4S) 0.00002 4.35499 20 C 2 px Val( 2p) 1.14410 -0.05954 21 C 2 px Ryd( 3p) 0.00196 0.64884 22 C 2 py Val( 2p) 1.04505 -0.05471 23 C 2 py Ryd( 3p) 0.00154 0.66273 24 C 2 pz Val( 2p) 1.22795 -0.06497 25 C 2 pz Ryd( 3p) 0.00348 0.85044 26 C 2 dxy Ryd( 3d) 0.00068 2.32771 27 C 2 dxz Ryd( 3d) 0.00106 2.56006 28 C 2 dyz Ryd( 3d) 0.00042 2.15295 29 C 2 dx2y2 Ryd( 3d) 0.00050 2.12404 30 C 2 dz2 Ryd( 3d) 0.00048 2.23502 31 C 3 S Cor( 1S) 1.99935 -10.03735 32 C 3 S Val( 2S) 1.03703 -0.22362 33 C 3 S Ryd( 3S) 0.00062 1.50463 34 C 3 S Ryd( 4S) 0.00002 4.36384 35 C 3 px Val( 2p) 1.08182 -0.05732 36 C 3 px Ryd( 3p) 0.00219 0.70596 37 C 3 py Val( 2p) 1.15125 -0.06204 38 C 3 py Ryd( 3p) 0.00269 0.76916 39 C 3 pz Val( 2p) 1.19097 -0.06388 40 C 3 pz Ryd( 3p) 0.00187 0.73444 41 C 3 dxy Ryd( 3d) 0.00085 2.38136 42 C 3 dxz Ryd( 3d) 0.00051 2.22932 43 C 3 dyz Ryd( 3d) 0.00023 2.10029 44 C 3 dx2y2 Ryd( 3d) 0.00055 2.19775 45 C 3 dz2 Ryd( 3d) 0.00105 2.51042 46 C 4 S Cor( 1S) 1.99935 -10.03735 47 C 4 S Val( 2S) 1.03702 -0.22362 48 C 4 S Ryd( 3S) 0.00062 1.50478 49 C 4 S Ryd( 4S) 0.00002 4.36396 50 C 4 px Val( 2p) 1.08175 -0.05732 51 C 4 px Ryd( 3p) 0.00219 0.70589 52 C 4 py Val( 2p) 1.15139 -0.06206 53 C 4 py Ryd( 3p) 0.00269 0.76957 54 C 4 pz Val( 2p) 1.19090 -0.06387 55 C 4 pz Ryd( 3p) 0.00186 0.73422 56 C 4 dxy Ryd( 3d) 0.00085 2.38131 57 C 4 dxz Ryd( 3d) 0.00051 2.22929 58 C 4 dyz Ryd( 3d) 0.00022 2.10025 59 C 4 dx2y2 Ryd( 3d) 0.00055 2.19790 60 C 4 dz2 Ryd( 3d) 0.00105 2.51049 61 C 5 S Cor( 1S) 1.99936 -10.03904 62 C 5 S Val( 2S) 1.03968 -0.22447 63 C 5 S Ryd( 3S) 0.00058 1.45918 64 C 5 S Ryd( 4S) 0.00002 4.35499 65 C 5 px Val( 2p) 1.14410 -0.05954 66 C 5 px Ryd( 3p) 0.00196 0.64884 67 C 5 py Val( 2p) 1.04505 -0.05471 68 C 5 py Ryd( 3p) 0.00154 0.66273 69 C 5 pz Val( 2p) 1.22795 -0.06497 70 C 5 pz Ryd( 3p) 0.00348 0.85044 71 C 5 dxy Ryd( 3d) 0.00068 2.32771 72 C 5 dxz Ryd( 3d) 0.00106 2.56005 73 C 5 dyz Ryd( 3d) 0.00042 2.15295 74 C 5 dx2y2 Ryd( 3d) 0.00050 2.12404 75 C 5 dz2 Ryd( 3d) 0.00048 2.23503 76 C 6 S Cor( 1S) 1.99935 -10.03737 77 C 6 S Val( 2S) 1.03705 -0.22364 78 C 6 S Ryd( 3S) 0.00062 1.50462 79 C 6 S Ryd( 4S) 0.00002 4.36385 80 C 6 px Val( 2p) 1.08176 -0.05731 81 C 6 px Ryd( 3p) 0.00219 0.70580 82 C 6 py Val( 2p) 1.15115 -0.06203 83 C 6 py Ryd( 3p) 0.00268 0.76877 84 C 6 pz Val( 2p) 1.19115 -0.06388 85 C 6 pz Ryd( 3p) 0.00187 0.73482 86 C 6 dxy Ryd( 3d) 0.00085 2.38102 87 C 6 dxz Ryd( 3d) 0.00051 2.22882 88 C 6 dyz Ryd( 3d) 0.00023 2.10047 89 C 6 dx2y2 Ryd( 3d) 0.00055 2.19797 90 C 6 dz2 Ryd( 3d) 0.00105 2.51070 91 H 7 S Val( 1S) 0.75676 0.10624 92 H 7 S Ryd( 2S) 0.00111 0.65691 93 H 7 px Ryd( 2p) 0.00016 2.54288 94 H 7 py Ryd( 2p) 0.00029 2.83936 95 H 7 pz Ryd( 2p) 0.00010 2.43260 96 H 8 S Val( 1S) 0.76360 0.10182 97 H 8 S Ryd( 2S) 0.00130 0.66200 98 H 8 px Ryd( 2p) 0.00019 2.63347 99 H 8 py Ryd( 2p) 0.00012 2.39533 100 H 8 pz Ryd( 2p) 0.00025 2.77401 101 H 9 S Val( 1S) 0.76360 0.10184 102 H 9 S Ryd( 2S) 0.00130 0.66193 103 H 9 px Ryd( 2p) 0.00019 2.63348 104 H 9 py Ryd( 2p) 0.00012 2.39540 105 H 9 pz Ryd( 2p) 0.00025 2.77408 106 H 10 S Val( 1S) 0.76962 0.09646 107 H 10 S Ryd( 2S) 0.00151 0.68726 108 H 10 px Ryd( 2p) 0.00011 2.40239 109 H 10 py Ryd( 2p) 0.00010 2.41407 110 H 10 pz Ryd( 2p) 0.00036 2.99892 111 H 11 S Val( 1S) 0.76963 0.09646 112 H 11 S Ryd( 2S) 0.00151 0.68736 113 H 11 px Ryd( 2p) 0.00011 2.40234 114 H 11 py Ryd( 2p) 0.00010 2.41415 115 H 11 pz Ryd( 2p) 0.00036 2.99893 116 H 12 S Val( 1S) 0.76966 0.09642 117 H 12 S Ryd( 2S) 0.00151 0.68751 118 H 12 px Ryd( 2p) 0.00011 2.40247 119 H 12 py Ryd( 2p) 0.00010 2.41410 120 H 12 pz Ryd( 2p) 0.00036 2.99864 121 H 13 S Val( 1S) 0.75675 0.10624 122 H 13 S Ryd( 2S) 0.00111 0.65693 123 H 13 px Ryd( 2p) 0.00016 2.54261 124 H 13 py Ryd( 2p) 0.00029 2.83977 125 H 13 pz Ryd( 2p) 0.00010 2.43238 126 H 14 S Val( 1S) 0.76361 0.10180 127 H 14 S Ryd( 2S) 0.00130 0.66203 128 H 14 px Ryd( 2p) 0.00019 2.63253 129 H 14 py Ryd( 2p) 0.00012 2.39547 130 H 14 pz Ryd( 2p) 0.00025 2.77493 131 H 15 S Val( 1S) 0.76358 0.10186 132 H 15 S Ryd( 2S) 0.00129 0.66191 133 H 15 px Ryd( 2p) 0.00019 2.63442 134 H 15 py Ryd( 2p) 0.00012 2.39525 135 H 15 pz Ryd( 2p) 0.00025 2.77317 136 H 16 S Val( 1S) 0.75675 0.10623 137 H 16 S Ryd( 2S) 0.00111 0.65694 138 H 16 px Ryd( 2p) 0.00016 2.54284 139 H 16 py Ryd( 2p) 0.00029 2.83909 140 H 16 pz Ryd( 2p) 0.00010 2.43289 141 H 17 S Val( 1S) 0.75675 0.10623 142 H 17 S Ryd( 2S) 0.00111 0.65696 143 H 17 px Ryd( 2p) 0.00016 2.54257 144 H 17 py Ryd( 2p) 0.00029 2.83950 145 H 17 pz Ryd( 2p) 0.00010 2.43266 146 H 18 S Val( 1S) 0.76965 0.09642 147 H 18 S Ryd( 2S) 0.00151 0.68741 148 H 18 px Ryd( 2p) 0.00011 2.40252 149 H 18 py Ryd( 2p) 0.00010 2.41402 150 H 18 pz Ryd( 2p) 0.00036 2.99863 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.47100 1.99935 4.46110 0.01056 6.47100 C 2 -0.46686 1.99936 4.45678 0.01072 6.46686 C 3 -0.47098 1.99935 4.46107 0.01056 6.47098 C 4 -0.47097 1.99935 4.46107 0.01056 6.47097 C 5 -0.46686 1.99936 4.45678 0.01072 6.46686 C 6 -0.47101 1.99935 4.46111 0.01056 6.47101 H 7 0.24158 0.00000 0.75676 0.00166 0.75842 H 8 0.23455 0.00000 0.76360 0.00185 0.76545 H 9 0.23455 0.00000 0.76360 0.00185 0.76545 H 10 0.22831 0.00000 0.76962 0.00207 0.77169 H 11 0.22830 0.00000 0.76963 0.00207 0.77170 H 12 0.22827 0.00000 0.76966 0.00207 0.77173 H 13 0.24158 0.00000 0.75675 0.00166 0.75842 H 14 0.23453 0.00000 0.76361 0.00185 0.76547 H 15 0.23456 0.00000 0.76358 0.00185 0.76544 H 16 0.24158 0.00000 0.75675 0.00166 0.75842 H 17 0.24159 0.00000 0.75675 0.00166 0.75841 H 18 0.22828 0.00000 0.76965 0.00207 0.77172 ======================================================================= * Total * 0.00000 11.99610 35.91787 0.08603 48.00000 Natural Population -------------------------------------------------------- Core 11.99610 ( 99.9675% of 12) Valence 35.91787 ( 99.7719% of 36) Natural Minimal Basis 47.91397 ( 99.8208% of 48) Natural Rydberg Basis 0.08603 ( 0.1792% of 48) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.04)2p( 3.42)3p( 0.01) C 2 [core]2S( 1.04)2p( 3.42)3p( 0.01) C 3 [core]2S( 1.04)2p( 3.42)3p( 0.01) C 4 [core]2S( 1.04)2p( 3.42)3p( 0.01) C 5 [core]2S( 1.04)2p( 3.42)3p( 0.01) C 6 [core]2S( 1.04)2p( 3.42)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.76) H 9 1S( 0.76) H 10 1S( 0.77) H 11 1S( 0.77) H 12 1S( 0.77) H 13 1S( 0.76) H 14 1S( 0.76) H 15 1S( 0.76) H 16 1S( 0.76) H 17 1S( 0.76) H 18 1S( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 47.72063 0.27937 6 18 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99610 ( 99.967% of 12) Valence Lewis 35.72454 ( 99.235% of 36) ================== ============================ Total Lewis 47.72063 ( 99.418% of 48) ----------------------------------------------------- Valence non-Lewis 0.22244 ( 0.463% of 48) Rydberg non-Lewis 0.05693 ( 0.119% of 48) ================== ============================ Total non-Lewis 0.27937 ( 0.582% of 48) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98639) BD ( 1) C 1 - C 2 ( 50.06%) 0.7075* C 1 s( 26.66%)p 2.75( 73.30%)d 0.00( 0.04%) 0.0001 0.5162 -0.0069 0.0012 -0.4768 -0.0238 -0.6788 0.0062 -0.2106 0.0047 0.0152 0.0048 0.0072 -0.0066 -0.0085 ( 49.94%) 0.7067* C 2 s( 26.85%)p 2.72( 73.11%)d 0.00( 0.04%) 0.0002 0.5181 -0.0065 0.0012 0.4808 -0.0146 0.6755 0.0154 0.2075 0.0071 0.0157 0.0049 0.0067 -0.0052 -0.0084 2. (1.98703) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 26.78%)p 2.73( 73.18%)d 0.00( 0.04%) 0.0002 0.5174 -0.0059 0.0015 0.7382 0.0053 0.0088 0.0255 -0.4315 -0.0028 -0.0004 -0.0152 0.0001 0.0133 -0.0027 ( 50.00%) 0.7071* C 6 s( 26.78%)p 2.73( 73.18%)d 0.00( 0.04%) 0.0002 0.5174 -0.0059 0.0015 -0.7381 -0.0053 0.0087 0.0255 0.4315 0.0028 0.0004 -0.0152 -0.0001 0.0133 -0.0027 3. (1.98318) BD ( 1) C 1 - H 11 ( 61.61%) 0.7849* C 1 s( 22.77%)p 3.39( 77.18%)d 0.00( 0.06%) -0.0001 0.4770 0.0089 -0.0012 0.1692 -0.0119 -0.0231 0.0185 0.8615 -0.0011 -0.0007 0.0082 -0.0010 0.0010 0.0220 ( 38.39%) 0.6196* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0025 -0.0036 -0.0006 -0.0210 4. (1.98348) BD ( 1) C 1 - H 17 ( 62.14%) 0.7883* C 1 s( 23.75%)p 3.21( 76.20%)d 0.00( 0.05%) -0.0001 0.4873 0.0013 -0.0010 -0.4449 0.0071 0.7331 -0.0059 -0.1624 0.0147 -0.0171 0.0032 -0.0055 -0.0092 -0.0101 ( 37.86%) 0.6153* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0013 0.0108 -0.0183 0.0034 5. (1.98639) BD ( 1) C 2 - C 3 ( 49.94%) 0.7067* C 2 s( 26.85%)p 2.72( 73.11%)d 0.00( 0.04%) 0.0002 0.5181 -0.0065 0.0012 0.4807 -0.0146 -0.6756 -0.0154 -0.2074 -0.0071 -0.0157 -0.0049 0.0067 -0.0052 -0.0084 ( 50.06%) 0.7075* C 3 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.04%) 0.0001 0.5162 -0.0069 0.0012 -0.4768 -0.0238 0.6789 -0.0062 0.2103 -0.0048 -0.0152 -0.0048 0.0072 -0.0067 -0.0085 6. (1.98455) BD ( 1) C 2 - H 8 ( 61.83%) 0.7863* C 2 s( 23.13%)p 3.32( 76.81%)d 0.00( 0.05%) 0.0001 -0.4809 -0.0052 0.0010 0.5182 0.0079 0.2074 -0.0044 -0.6755 0.0139 -0.0053 0.0183 0.0072 -0.0064 -0.0091 ( 38.17%) 0.6178* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 -0.0132 -0.0050 0.0161 7. (1.98457) BD ( 1) C 2 - H 9 ( 61.83%) 0.7863* C 2 s( 23.14%)p 3.32( 76.81%)d 0.00( 0.05%) 0.0001 -0.4810 -0.0051 0.0010 0.5180 0.0079 -0.2075 0.0044 0.6756 -0.0139 0.0053 -0.0183 0.0072 -0.0064 -0.0091 ( 38.17%) 0.6178* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 -0.0132 0.0050 -0.0161 8. (1.98701) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 26.78%)p 2.73( 73.18%)d 0.00( 0.04%) 0.0002 0.5174 -0.0058 0.0015 0.7378 0.0053 -0.0090 -0.0256 0.4322 0.0028 0.0004 0.0152 0.0001 0.0133 -0.0027 ( 50.00%) 0.7071* C 4 s( 26.78%)p 2.73( 73.18%)d 0.00( 0.04%) 0.0002 0.5174 -0.0058 0.0015 -0.7378 -0.0053 -0.0091 -0.0256 -0.4321 -0.0028 -0.0004 0.0152 -0.0001 0.0133 -0.0027 9. (1.98350) BD ( 1) C 3 - H 7 ( 62.14%) 0.7883* C 3 s( 23.75%)p 3.21( 76.20%)d 0.00( 0.05%) 0.0001 -0.4874 -0.0013 0.0010 0.4452 -0.0071 0.7330 -0.0058 -0.1618 0.0147 -0.0171 0.0032 0.0055 0.0091 0.0101 ( 37.86%) 0.6153* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0013 -0.0108 -0.0183 0.0034 10. (1.98318) BD ( 1) C 3 - H 18 ( 61.61%) 0.7849* C 3 s( 22.76%)p 3.39( 77.18%)d 0.00( 0.06%) 0.0001 -0.4770 -0.0089 0.0012 -0.1700 0.0120 -0.0232 0.0185 0.8613 -0.0011 -0.0007 0.0082 0.0010 -0.0010 -0.0220 ( 38.39%) 0.6196* H 18 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0025 0.0036 -0.0006 -0.0210 11. (1.98639) BD ( 1) C 4 - C 5 ( 50.06%) 0.7075* C 4 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.04%) 0.0001 0.5162 -0.0069 0.0012 0.4771 0.0238 0.6784 -0.0062 -0.2109 0.0048 0.0152 -0.0048 -0.0073 -0.0066 -0.0085 ( 49.94%) 0.7067* C 5 s( 26.85%)p 2.72( 73.11%)d 0.00( 0.04%) 0.0002 0.5181 -0.0065 0.0012 -0.4811 0.0146 -0.6752 -0.0154 0.2082 0.0071 0.0157 -0.0049 -0.0068 -0.0052 -0.0084 12. (1.98317) BD ( 1) C 4 - H 12 ( 61.61%) 0.7849* C 4 s( 22.76%)p 3.39( 77.18%)d 0.00( 0.06%) -0.0001 0.4770 0.0089 -0.0012 -0.1700 0.0120 0.0241 -0.0185 0.8613 -0.0010 -0.0007 -0.0082 0.0011 0.0010 0.0220 ( 38.39%) 0.6196* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0025 0.0036 0.0006 -0.0210 13. (1.98349) BD ( 1) C 4 - H 13 ( 62.14%) 0.7883* C 4 s( 23.75%)p 3.21( 76.20%)d 0.00( 0.05%) 0.0001 -0.4874 -0.0013 0.0010 -0.4448 0.0071 0.7334 -0.0059 0.1612 -0.0147 0.0171 0.0032 -0.0055 0.0092 0.0101 ( 37.86%) 0.6153* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0013 0.0108 -0.0183 -0.0034 14. (1.98639) BD ( 1) C 5 - C 6 ( 49.94%) 0.7067* C 5 s( 26.85%)p 2.72( 73.11%)d 0.00( 0.04%) 0.0002 0.5181 -0.0065 0.0012 -0.4805 0.0145 0.6760 0.0154 -0.2068 -0.0071 -0.0157 0.0049 -0.0067 -0.0052 -0.0084 ( 50.06%) 0.7075* C 6 s( 26.66%)p 2.75( 73.30%)d 0.00( 0.04%) 0.0001 0.5162 -0.0069 0.0012 0.4765 0.0238 -0.6792 0.0062 0.2100 -0.0048 -0.0152 0.0048 -0.0072 -0.0067 -0.0086 15. (1.98455) BD ( 1) C 5 - H 14 ( 61.83%) 0.7863* C 5 s( 23.13%)p 3.32( 76.82%)d 0.00( 0.05%) -0.0001 0.4809 0.0052 -0.0010 0.5169 0.0079 -0.2079 0.0044 -0.6764 0.0139 -0.0053 -0.0183 0.0072 0.0064 0.0091 ( 38.17%) 0.6178* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 -0.0132 0.0051 0.0161 16. (1.98457) BD ( 1) C 5 - H 15 ( 61.83%) 0.7863* C 5 s( 23.14%)p 3.32( 76.81%)d 0.00( 0.05%) -0.0001 0.4810 0.0051 -0.0010 0.5193 0.0078 0.2070 -0.0044 0.6748 -0.0139 0.0053 0.0184 0.0072 0.0064 0.0090 ( 38.17%) 0.6178* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 -0.0133 -0.0050 -0.0161 17. (1.98319) BD ( 1) C 6 - H 10 ( 61.61%) 0.7849* C 6 s( 22.77%)p 3.39( 77.18%)d 0.00( 0.06%) 0.0001 -0.4770 -0.0089 0.0012 0.1692 -0.0119 0.0222 -0.0185 0.8615 -0.0011 -0.0007 -0.0082 -0.0010 -0.0010 -0.0220 ( 38.39%) 0.6196* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0025 -0.0036 0.0006 -0.0210 18. (1.98349) BD ( 1) C 6 - H 16 ( 62.13%) 0.7883* C 6 s( 23.75%)p 3.21( 76.20%)d 0.00( 0.05%) -0.0001 0.4873 0.0013 -0.0010 0.4452 -0.0071 0.7327 -0.0058 0.1631 -0.0147 0.0171 0.0033 0.0056 -0.0091 -0.0101 ( 37.87%) 0.6153* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0013 -0.0108 -0.0183 -0.0034 19. (1.99935) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99936) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99935) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99935) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99936) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99935) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (0.00311) RY*( 1) C 1 s( 1.89%)p47.63( 90.08%)d 4.25( 8.03%) 0.0000 -0.0143 0.1368 -0.0016 -0.0165 -0.5106 0.0238 0.5782 -0.0159 -0.5519 0.1436 0.0428 0.0265 0.0778 0.2261 26. (0.00136) RY*( 2) C 1 s( 2.07%)p34.55( 71.53%)d12.75( 26.40%) 0.0000 0.0180 0.1400 0.0276 0.0030 0.2301 -0.0098 -0.4681 -0.0066 -0.6657 -0.3124 0.0665 0.2135 -0.2326 0.2497 27. (0.00087) RY*( 3) C 1 s( 0.35%)p99.99( 92.22%)d20.96( 7.42%) 0.0000 0.0017 0.0592 0.0063 0.0170 -0.7751 0.0072 -0.5385 -0.0055 0.1765 -0.1169 -0.1899 -0.0784 0.0227 0.1337 28. (0.00042) RY*( 4) C 1 s( 85.36%)p 0.08( 6.53%)d 0.09( 8.11%) 0.0000 -0.0031 0.9224 0.0523 0.0025 0.0265 -0.0104 0.1308 -0.0069 0.2176 -0.2076 -0.0099 0.0887 -0.0955 -0.1445 29. (0.00027) RY*( 5) C 1 s( 0.55%)p 2.67( 1.47%)d99.99( 97.98%) 0.0000 0.0013 0.0725 0.0156 -0.0017 0.1102 0.0009 0.0326 0.0015 -0.0381 0.3517 -0.5742 -0.3703 -0.6018 0.1646 30. (0.00010) RY*( 6) C 1 s( 0.24%)p28.64( 6.81%)d99.99( 92.95%) 31. (0.00005) RY*( 7) C 1 s( 20.24%)p 0.86( 17.33%)d 3.08( 62.43%) 32. (0.00001) RY*( 8) C 1 s( 1.29%)p 0.30( 0.39%)d76.36( 98.32%) 33. (0.00001) RY*( 9) C 1 s( 4.38%)p 2.15( 9.42%)d19.69( 86.20%) 34. (0.00000) RY*(10) C 1 s( 83.68%)p 0.05( 4.37%)d 0.14( 11.95%) 35. (0.00347) RY*( 1) C 2 s( 0.00%)p 1.00( 93.26%)d 0.07( 6.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0112 -0.2732 0.0248 0.9258 -0.0725 0.2494 0.0000 -0.0001 0.0001 36. (0.00178) RY*( 2) C 2 s( 1.21%)p65.78( 79.91%)d15.53( 18.87%) 0.0000 -0.0198 0.1079 -0.0105 -0.0109 -0.8939 0.0000 -0.0003 0.0000 -0.0003 0.0002 -0.0001 0.2143 -0.3769 0.0279 37. (0.00088) RY*( 3) C 2 s( 0.00%)p 1.00( 95.52%)d 0.05( 4.48%) 0.0000 0.0000 0.0006 0.0000 0.0000 0.0003 0.0173 -0.9363 0.0060 -0.2798 0.1993 0.0712 0.0000 0.0003 0.0000 38. (0.00051) RY*( 4) C 2 s( 68.04%)p 0.00( 0.03%)d 0.47( 31.93%) 0.0000 0.0010 0.8237 0.0428 0.0165 -0.0032 0.0000 0.0006 0.0000 0.0003 -0.0001 -0.0001 0.2344 0.3992 0.3241 39. (0.00025) RY*( 5) C 2 s( 27.74%)p 0.00( 0.11%)d 2.60( 72.15%) 0.0000 0.0019 0.5211 0.0762 0.0012 0.0339 0.0000 0.0003 0.0000 0.0001 0.0003 0.0000 -0.5818 -0.3040 -0.5390 40. (0.00008) RY*( 6) C 2 s( 0.00%)p 1.00( 4.49%)d21.27( 95.51%) 41. (0.00003) RY*( 7) C 2 s( 25.75%)p 0.57( 14.58%)d 2.32( 59.67%) 42. (0.00000) RY*( 8) C 2 s( 77.11%)p 0.07( 5.30%)d 0.23( 17.59%) 43. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 6.86%)d13.58( 93.14%) 44. (0.00001) RY*(10) C 2 s( 0.18%)p 0.49( 0.09%)d99.99( 99.73%) 45. (0.00311) RY*( 1) C 3 s( 1.90%)p47.43( 90.07%)d 4.23( 8.03%) 0.0000 -0.0143 0.1370 -0.0016 -0.0166 -0.5117 -0.0238 -0.5779 0.0159 0.5512 -0.1438 -0.0428 0.0263 0.0777 0.2260 46. (0.00136) RY*( 2) C 3 s( 2.07%)p34.63( 71.53%)d12.78( 26.40%) 0.0000 0.0180 0.1399 0.0277 0.0030 0.2287 0.0098 0.4684 0.0066 0.6659 0.3122 -0.0671 0.2138 -0.2322 0.2499 47. (0.00087) RY*( 3) C 3 s( 0.35%)p99.99( 92.24%)d21.22( 7.41%) 0.0000 0.0017 0.0588 0.0063 0.0170 -0.7747 -0.0072 0.5387 0.0055 -0.1779 0.1164 0.1899 -0.0786 0.0227 0.1335 48. (0.00042) RY*( 4) C 3 s( 85.38%)p 0.08( 6.52%)d 0.09( 8.11%) 0.0000 -0.0031 0.9225 0.0523 0.0024 0.0267 0.0104 -0.1304 0.0069 -0.2174 0.2072 0.0108 0.0885 -0.0964 -0.1445 49. (0.00027) RY*( 5) C 3 s( 0.53%)p 2.75( 1.47%)d99.99( 98.00%) 0.0000 0.0014 0.0713 0.0155 -0.0017 0.1101 -0.0009 -0.0320 -0.0015 0.0389 -0.3522 0.5730 -0.3704 -0.6028 0.1642 50. (0.00010) RY*( 6) C 3 s( 0.24%)p28.48( 6.81%)d99.99( 92.95%) 51. (0.00005) RY*( 7) C 3 s( 20.19%)p 0.86( 17.33%)d 3.09( 62.47%) 52. (0.00001) RY*( 8) C 3 s( 1.28%)p 0.31( 0.39%)d76.93( 98.33%) 53. (0.00001) RY*( 9) C 3 s( 4.41%)p 2.13( 9.42%)d19.52( 86.17%) 54. (0.00000) RY*(10) C 3 s( 83.71%)p 0.05( 4.36%)d 0.14( 11.93%) 55. (0.00311) RY*( 1) C 4 s( 1.90%)p47.45( 90.06%)d 4.24( 8.04%) 0.0000 -0.0143 0.1370 -0.0016 0.0166 0.5113 -0.0239 -0.5787 -0.0159 -0.5505 0.1438 -0.0429 -0.0259 0.0779 0.2262 56. (0.00136) RY*( 2) C 4 s( 2.09%)p34.28( 71.48%)d12.68( 26.43%) 0.0000 0.0180 0.1406 0.0277 -0.0030 -0.2281 0.0098 0.4680 -0.0066 -0.6660 -0.3123 -0.0668 -0.2134 -0.2325 0.2505 57. (0.00087) RY*( 3) C 4 s( 0.34%)p99.99( 92.25%)d21.50( 7.41%) 0.0000 0.0017 0.0583 0.0063 -0.0170 0.7751 -0.0072 0.5383 -0.0054 0.1776 -0.1159 0.1902 0.0789 0.0227 0.1331 58. (0.00042) RY*( 4) C 4 s( 85.33%)p 0.08( 6.54%)d 0.10( 8.13%) 0.0000 -0.0031 0.9223 0.0523 -0.0025 -0.0261 0.0104 -0.1304 -0.0069 0.2180 -0.2073 0.0107 -0.0891 -0.0962 -0.1449 59. (0.00027) RY*( 5) C 4 s( 0.54%)p 2.71( 1.47%)d99.99( 97.99%) 0.0000 0.0014 0.0718 0.0155 0.0017 -0.1101 -0.0009 -0.0321 0.0015 -0.0389 0.3532 0.5729 0.3698 -0.6030 0.1629 60. (0.00010) RY*( 6) C 4 s( 0.24%)p28.66( 6.81%)d99.99( 92.95%) 61. (0.00005) RY*( 7) C 4 s( 20.19%)p 0.86( 17.35%)d 3.09( 62.46%) 62. (0.00001) RY*( 8) C 4 s( 1.27%)p 0.30( 0.39%)d77.23( 98.34%) 63. (0.00001) RY*( 9) C 4 s( 4.42%)p 2.13( 9.44%)d19.47( 86.14%) 64. (0.00000) RY*(10) C 4 s( 83.73%)p 0.05( 4.36%)d 0.14( 11.91%) 65. (0.00347) RY*( 1) C 5 s( 0.00%)p 1.00( 93.26%)d 0.07( 6.74%) 0.0000 -0.0001 0.0007 0.0000 0.0001 0.0025 0.0112 0.2732 0.0248 0.9258 -0.0725 -0.2494 0.0003 -0.0008 0.0005 66. (0.00178) RY*( 2) C 5 s( 1.21%)p65.79( 79.91%)d15.54( 18.87%) 0.0000 -0.0198 0.1079 -0.0105 0.0109 0.8939 0.0000 -0.0004 0.0000 -0.0024 0.0004 0.0006 -0.2143 -0.3768 0.0279 67. (0.00088) RY*( 3) C 5 s( 0.00%)p 1.00( 95.52%)d 0.05( 4.48%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0173 0.9363 0.0060 -0.2798 0.1993 -0.0712 0.0001 0.0009 0.0006 68. (0.00051) RY*( 4) C 5 s( 68.04%)p 0.00( 0.03%)d 0.47( 31.93%) 0.0000 0.0010 0.8237 0.0428 -0.0165 0.0032 0.0000 -0.0006 0.0000 -0.0003 -0.0009 -0.0002 -0.2344 0.3992 0.3241 69. (0.00025) RY*( 5) C 5 s( 27.74%)p 0.00( 0.11%)d 2.60( 72.15%) 0.0000 0.0019 0.5211 0.0762 -0.0012 -0.0339 0.0000 0.0002 0.0000 -0.0002 0.0018 0.0005 0.5818 -0.3040 -0.5390 70. (0.00008) RY*( 6) C 5 s( 0.00%)p 1.00( 4.49%)d21.27( 95.51%) 71. (0.00003) RY*( 7) C 5 s( 25.75%)p 0.57( 14.58%)d 2.32( 59.67%) 72. (0.00000) RY*( 8) C 5 s( 77.11%)p 0.07( 5.30%)d 0.23( 17.59%) 73. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 6.86%)d13.58( 93.14%) 74. (0.00001) RY*(10) C 5 s( 0.18%)p 0.49( 0.09%)d99.99( 99.73%) 75. (0.00311) RY*( 1) C 6 s( 1.89%)p47.61( 90.09%)d 4.24( 8.02%) 0.0000 -0.0143 0.1368 -0.0016 0.0165 0.5110 0.0238 0.5774 0.0160 0.5526 -0.1436 0.0426 -0.0269 0.0776 0.2259 76. (0.00136) RY*( 2) C 6 s( 2.05%)p34.91( 71.58%)d12.86( 26.37%) 0.0000 0.0180 0.1393 0.0276 -0.0030 -0.2307 -0.0098 -0.4684 0.0065 0.6656 0.3123 0.0668 -0.2139 -0.2323 0.2490 77. (0.00087) RY*( 3) C 6 s( 0.36%)p99.99( 92.21%)d20.69( 7.43%) 0.0000 0.0017 0.0596 0.0063 -0.0170 0.7746 0.0072 -0.5389 0.0055 -0.1769 0.1174 -0.1896 0.0781 0.0227 0.1341 78. (0.00042) RY*( 4) C 6 s( 85.41%)p 0.08( 6.51%)d 0.09( 8.08%) 0.0000 -0.0031 0.9227 0.0524 -0.0024 -0.0271 -0.0104 0.1309 0.0069 -0.2169 0.2075 -0.0100 -0.0882 -0.0957 -0.1441 79. (0.00027) RY*( 5) C 6 s( 0.54%)p 2.71( 1.47%)d99.99( 97.99%) 0.0000 0.0013 0.0719 0.0155 0.0017 -0.1103 0.0009 0.0324 -0.0015 0.0382 -0.3508 -0.5743 0.3709 -0.6016 0.1660 80. (0.00010) RY*( 6) C 6 s( 0.24%)p28.46( 6.82%)d99.99( 92.94%) 81. (0.00005) RY*( 7) C 6 s( 20.24%)p 0.86( 17.31%)d 3.08( 62.44%) 82. (0.00001) RY*( 8) C 6 s( 1.29%)p 0.30( 0.39%)d76.06( 98.31%) 83. (0.00001) RY*( 9) C 6 s( 4.37%)p 2.15( 9.40%)d19.74( 86.23%) 84. (0.00000) RY*(10) C 6 s( 83.66%)p 0.05( 4.37%)d 0.14( 11.97%) 85. (0.00112) RY*( 1) H 7 s( 99.37%)p 0.01( 0.63%) -0.0013 0.9969 -0.0041 0.0140 0.0778 86. (0.00010) RY*( 2) H 7 s( 0.03%)p99.99( 99.97%) 87. (0.00008) RY*( 3) H 7 s( 0.59%)p99.99( 99.41%) 88. (0.00001) RY*( 4) H 7 s( 0.05%)p99.99( 99.95%) 89. (0.00130) RY*( 1) H 8 s( 99.57%)p 0.00( 0.43%) -0.0016 0.9979 0.0519 -0.0254 0.0302 90. (0.00010) RY*( 2) H 8 s( 0.01%)p99.99( 99.99%) -0.0001 0.0107 0.0588 0.9400 0.3359 91. (0.00008) RY*( 3) H 8 s( 0.41%)p99.99( 99.59%) 92. (0.00001) RY*( 4) H 8 s( 0.05%)p99.99( 99.95%) 93. (0.00130) RY*( 1) H 9 s( 99.58%)p 0.00( 0.42%) -0.0016 0.9979 0.0519 0.0253 -0.0302 94. (0.00010) RY*( 2) H 9 s( 0.01%)p99.99( 99.99%) -0.0001 0.0106 0.0590 -0.9399 -0.3361 95. (0.00008) RY*( 3) H 9 s( 0.41%)p99.99( 99.59%) 96. (0.00001) RY*( 4) H 9 s( 0.05%)p99.99( 99.95%) 97. (0.00151) RY*( 1) H 10 s( 99.91%)p 0.00( 0.09%) -0.0023 0.9996 -0.0173 -0.0234 -0.0061 98. (0.00010) RY*( 2) H 10 s( 0.02%)p99.99( 99.98%) 99. (0.00010) RY*( 3) H 10 s( 0.05%)p99.99( 99.95%) 100. (0.00001) RY*( 4) H 10 s( 0.05%)p99.99( 99.95%) 101. (0.00151) RY*( 1) H 11 s( 99.91%)p 0.00( 0.09%) -0.0023 0.9996 0.0173 -0.0233 0.0061 102. (0.00010) RY*( 2) H 11 s( 0.02%)p99.99( 99.98%) 103. (0.00010) RY*( 3) H 11 s( 0.05%)p99.99( 99.95%) 104. (0.00001) RY*( 4) H 11 s( 0.05%)p99.99( 99.95%) 105. (0.00151) RY*( 1) H 12 s( 99.91%)p 0.00( 0.09%) -0.0023 0.9996 -0.0172 0.0234 0.0061 106. (0.00010) RY*( 2) H 12 s( 0.02%)p99.99( 99.98%) 107. (0.00010) RY*( 3) H 12 s( 0.05%)p99.99( 99.95%) 108. (0.00001) RY*( 4) H 12 s( 0.05%)p99.99( 99.95%) 109. (0.00112) RY*( 1) H 13 s( 99.37%)p 0.01( 0.63%) -0.0013 0.9969 0.0041 0.0139 -0.0778 110. (0.00010) RY*( 2) H 13 s( 0.03%)p99.99( 99.97%) 111. (0.00008) RY*( 3) H 13 s( 0.59%)p99.99( 99.41%) 112. (0.00001) RY*( 4) H 13 s( 0.05%)p99.99( 99.95%) 113. (0.00130) RY*( 1) H 14 s( 99.57%)p 0.00( 0.43%) -0.0016 0.9979 -0.0520 -0.0254 -0.0301 114. (0.00010) RY*( 2) H 14 s( 0.01%)p99.99( 99.99%) -0.0001 0.0108 -0.0578 0.9402 -0.3355 115. (0.00008) RY*( 3) H 14 s( 0.41%)p99.99( 99.59%) 116. (0.00001) RY*( 4) H 14 s( 0.05%)p99.99( 99.95%) 117. (0.00130) RY*( 1) H 15 s( 99.58%)p 0.00( 0.42%) -0.0016 0.9979 -0.0518 0.0253 0.0303 118. (0.00010) RY*( 2) H 15 s( 0.01%)p99.99( 99.99%) -0.0001 0.0105 -0.0600 -0.9397 0.3365 119. (0.00008) RY*( 3) H 15 s( 0.41%)p99.99( 99.59%) 120. (0.00001) RY*( 4) H 15 s( 0.05%)p99.99( 99.95%) 121. (0.00112) RY*( 1) H 16 s( 99.37%)p 0.01( 0.63%) -0.0013 0.9969 0.0038 -0.0140 0.0779 122. (0.00010) RY*( 2) H 16 s( 0.03%)p99.99( 99.97%) 123. (0.00008) RY*( 3) H 16 s( 0.59%)p99.99( 99.41%) 124. (0.00001) RY*( 4) H 16 s( 0.05%)p99.99( 99.95%) 125. (0.00112) RY*( 1) H 17 s( 99.37%)p 0.01( 0.63%) -0.0013 0.9969 -0.0038 -0.0139 -0.0779 126. (0.00010) RY*( 2) H 17 s( 0.03%)p99.99( 99.97%) 127. (0.00008) RY*( 3) H 17 s( 0.59%)p99.99( 99.41%) 128. (0.00001) RY*( 4) H 17 s( 0.05%)p99.99( 99.95%) 129. (0.00151) RY*( 1) H 18 s( 99.91%)p 0.00( 0.09%) -0.0023 0.9996 0.0173 0.0234 -0.0061 130. (0.00010) RY*( 2) H 18 s( 0.02%)p99.99( 99.98%) 131. (0.00010) RY*( 3) H 18 s( 0.05%)p99.99( 99.95%) 132. (0.00001) RY*( 4) H 18 s( 0.05%)p99.99( 99.95%) 133. (0.01426) BD*( 1) C 1 - C 2 ( 49.94%) 0.7067* C 1 s( 26.66%)p 2.75( 73.30%)d 0.00( 0.04%) -0.0001 -0.5162 0.0069 -0.0012 0.4768 0.0238 0.6788 -0.0062 0.2106 -0.0047 -0.0152 -0.0048 -0.0072 0.0066 0.0085 ( 50.06%) -0.7075* C 2 s( 26.85%)p 2.72( 73.11%)d 0.00( 0.04%) -0.0002 -0.5181 0.0065 -0.0012 -0.4808 0.0146 -0.6755 -0.0154 -0.2075 -0.0071 -0.0157 -0.0049 -0.0067 0.0052 0.0084 134. (0.01422) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 26.78%)p 2.73( 73.18%)d 0.00( 0.04%) -0.0002 -0.5174 0.0059 -0.0015 -0.7382 -0.0053 -0.0088 -0.0255 0.4315 0.0028 0.0004 0.0152 -0.0001 -0.0133 0.0027 ( 50.00%) -0.7071* C 6 s( 26.78%)p 2.73( 73.18%)d 0.00( 0.04%) -0.0002 -0.5174 0.0059 -0.0015 0.7381 0.0053 -0.0087 -0.0255 -0.4315 -0.0028 -0.0004 0.0152 0.0001 -0.0133 0.0027 135. (0.01394) BD*( 1) C 1 - H 11 ( 38.39%) 0.6196* C 1 s( 22.77%)p 3.39( 77.18%)d 0.00( 0.06%) 0.0001 -0.4770 -0.0089 0.0012 -0.1692 0.0119 0.0231 -0.0185 -0.8615 0.0011 0.0007 -0.0082 0.0010 -0.0010 -0.0220 ( 61.61%) -0.7849* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0025 0.0036 0.0006 0.0210 136. (0.00975) BD*( 1) C 1 - H 17 ( 37.86%) 0.6153* C 1 s( 23.75%)p 3.21( 76.20%)d 0.00( 0.05%) 0.0001 -0.4873 -0.0013 0.0010 0.4449 -0.0071 -0.7331 0.0059 0.1624 -0.0147 0.0171 -0.0032 0.0055 0.0092 0.0101 ( 62.14%) -0.7883* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0013 -0.0108 0.0183 -0.0034 137. (0.01424) BD*( 1) C 2 - C 3 ( 50.06%) 0.7075* C 2 s( 26.85%)p 2.72( 73.11%)d 0.00( 0.04%) 0.0002 0.5181 -0.0065 0.0012 0.4807 -0.0146 -0.6756 -0.0154 -0.2074 -0.0071 -0.0157 -0.0049 0.0067 -0.0052 -0.0084 ( 49.94%) -0.7067* C 3 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.04%) 0.0001 0.5162 -0.0069 0.0012 -0.4768 -0.0238 0.6789 -0.0062 0.2103 -0.0048 -0.0152 -0.0048 0.0072 -0.0067 -0.0085 138. (0.01054) BD*( 1) C 2 - H 8 ( 38.17%) 0.6178* C 2 s( 23.13%)p 3.32( 76.81%)d 0.00( 0.05%) -0.0001 0.4809 0.0052 -0.0010 -0.5182 -0.0079 -0.2074 0.0044 0.6755 -0.0139 0.0053 -0.0183 -0.0072 0.0064 0.0091 ( 61.83%) -0.7863* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 0.0132 0.0050 -0.0161 139. (0.01054) BD*( 1) C 2 - H 9 ( 38.17%) 0.6178* C 2 s( 23.14%)p 3.32( 76.81%)d 0.00( 0.05%) -0.0001 0.4810 0.0051 -0.0010 -0.5180 -0.0079 0.2075 -0.0044 -0.6756 0.0139 -0.0053 0.0183 -0.0072 0.0064 0.0091 ( 61.83%) -0.7863* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 0.0132 -0.0050 0.0161 140. (0.01423) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 26.78%)p 2.73( 73.18%)d 0.00( 0.04%) 0.0002 0.5174 -0.0058 0.0015 0.7378 0.0053 -0.0090 -0.0256 0.4322 0.0028 0.0004 0.0152 0.0001 0.0133 -0.0027 ( 50.00%) -0.7071* C 4 s( 26.78%)p 2.73( 73.18%)d 0.00( 0.04%) 0.0002 0.5174 -0.0058 0.0015 -0.7378 -0.0053 -0.0091 -0.0256 -0.4321 -0.0028 -0.0004 0.0152 -0.0001 0.0133 -0.0027 141. (0.00976) BD*( 1) C 3 - H 7 ( 37.86%) 0.6153* C 3 s( 23.75%)p 3.21( 76.20%)d 0.00( 0.05%) -0.0001 0.4874 0.0013 -0.0010 -0.4452 0.0071 -0.7330 0.0058 0.1618 -0.0147 0.0171 -0.0032 -0.0055 -0.0091 -0.0101 ( 62.14%) -0.7883* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0013 0.0108 0.0183 -0.0034 142. (0.01395) BD*( 1) C 3 - H 18 ( 38.39%) 0.6196* C 3 s( 22.76%)p 3.39( 77.18%)d 0.00( 0.06%) -0.0001 0.4770 0.0089 -0.0012 0.1700 -0.0120 0.0232 -0.0185 -0.8613 0.0011 0.0007 -0.0082 -0.0010 0.0010 0.0220 ( 61.61%) -0.7849* H 18 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0025 -0.0036 0.0006 0.0210 143. (0.01424) BD*( 1) C 4 - C 5 ( 49.94%) 0.7067* C 4 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.04%) -0.0001 -0.5162 0.0069 -0.0012 -0.4771 -0.0238 -0.6784 0.0062 0.2109 -0.0048 -0.0152 0.0048 0.0073 0.0066 0.0085 ( 50.06%) -0.7075* C 5 s( 26.85%)p 2.72( 73.11%)d 0.00( 0.04%) -0.0002 -0.5181 0.0065 -0.0012 0.4811 -0.0146 0.6752 0.0154 -0.2082 -0.0071 -0.0157 0.0049 0.0068 0.0052 0.0084 144. (0.01396) BD*( 1) C 4 - H 12 ( 38.39%) 0.6196* C 4 s( 22.76%)p 3.39( 77.18%)d 0.00( 0.06%) 0.0001 -0.4770 -0.0089 0.0012 0.1700 -0.0120 -0.0241 0.0185 -0.8613 0.0010 0.0007 0.0082 -0.0011 -0.0010 -0.0220 ( 61.61%) -0.7849* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0025 -0.0036 -0.0006 0.0210 145. (0.00976) BD*( 1) C 4 - H 13 ( 37.86%) 0.6153* C 4 s( 23.75%)p 3.21( 76.20%)d 0.00( 0.05%) -0.0001 0.4874 0.0013 -0.0010 0.4448 -0.0071 -0.7334 0.0059 -0.1612 0.0147 -0.0171 -0.0032 0.0055 -0.0092 -0.0101 ( 62.14%) -0.7883* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0013 -0.0108 0.0183 0.0034 146. (0.01427) BD*( 1) C 5 - C 6 ( 50.06%) 0.7075* C 5 s( 26.85%)p 2.72( 73.11%)d 0.00( 0.04%) 0.0002 0.5181 -0.0065 0.0012 -0.4805 0.0145 0.6760 0.0154 -0.2068 -0.0071 -0.0157 0.0049 -0.0067 -0.0052 -0.0084 ( 49.94%) -0.7067* C 6 s( 26.66%)p 2.75( 73.30%)d 0.00( 0.04%) 0.0001 0.5162 -0.0069 0.0012 0.4765 0.0238 -0.6792 0.0062 0.2100 -0.0048 -0.0152 0.0048 -0.0072 -0.0067 -0.0086 147. (0.01054) BD*( 1) C 5 - H 14 ( 38.17%) 0.6178* C 5 s( 23.13%)p 3.32( 76.82%)d 0.00( 0.05%) 0.0001 -0.4809 -0.0052 0.0010 -0.5169 -0.0079 0.2079 -0.0044 0.6764 -0.0139 0.0053 0.0183 -0.0072 -0.0064 -0.0091 ( 61.83%) -0.7863* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 0.0132 -0.0051 -0.0161 148. (0.01054) BD*( 1) C 5 - H 15 ( 38.17%) 0.6178* C 5 s( 23.14%)p 3.32( 76.81%)d 0.00( 0.05%) 0.0001 -0.4810 -0.0051 0.0010 -0.5193 -0.0078 -0.2070 0.0044 -0.6748 0.0139 -0.0053 -0.0184 -0.0072 -0.0064 -0.0090 ( 61.83%) -0.7863* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 0.0133 0.0050 0.0161 149. (0.01393) BD*( 1) C 6 - H 10 ( 38.39%) 0.6196* C 6 s( 22.77%)p 3.39( 77.18%)d 0.00( 0.06%) -0.0001 0.4770 0.0089 -0.0012 -0.1692 0.0119 -0.0222 0.0185 -0.8615 0.0011 0.0007 0.0082 0.0010 0.0010 0.0220 ( 61.61%) -0.7849* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0025 0.0036 -0.0006 0.0210 150. (0.00975) BD*( 1) C 6 - H 16 ( 37.87%) 0.6153* C 6 s( 23.75%)p 3.21( 76.20%)d 0.00( 0.05%) 0.0001 -0.4873 -0.0013 0.0010 -0.4452 0.0071 -0.7327 0.0058 -0.1631 0.0147 -0.0171 -0.0033 -0.0056 0.0091 0.0101 ( 62.13%) -0.7883* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0013 0.0108 0.0183 0.0034 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 104.3 234.9 103.8 233.3 1.6 75.6 56.0 1.1 2. BD ( 1) C 1 - C 6 119.8 0.0 120.3 2.6 2.3 59.7 177.4 2.3 5. BD ( 1) C 2 - C 3 104.3 305.1 104.4 304.0 1.1 76.2 126.7 1.6 8. BD ( 1) C 3 - C 4 60.2 0.0 59.7 357.3 2.4 120.3 182.7 2.4 11. BD ( 1) C 4 - C 5 104.3 54.9 103.8 53.3 1.6 75.5 236.0 1.1 14. BD ( 1) C 5 - C 6 104.2 125.1 104.4 124.0 1.1 76.2 306.6 1.6 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 75. RY*( 1) C 6 0.60 1.70 0.029 1. BD ( 1) C 1 - C 2 /134. BD*( 1) C 1 - C 6 0.57 0.97 0.021 1. BD ( 1) C 1 - C 2 /136. BD*( 1) C 1 - H 17 0.54 1.04 0.021 1. BD ( 1) C 1 - C 2 /139. BD*( 1) C 2 - H 9 0.55 1.04 0.021 1. BD ( 1) C 1 - C 2 /141. BD*( 1) C 3 - H 7 1.20 1.04 0.032 1. BD ( 1) C 1 - C 2 /150. BD*( 1) C 6 - H 16 1.72 1.04 0.038 2. BD ( 1) C 1 - C 6 /133. BD*( 1) C 1 - C 2 0.53 0.96 0.020 2. BD ( 1) C 1 - C 6 /136. BD*( 1) C 1 - H 17 0.64 1.05 0.023 2. BD ( 1) C 1 - C 6 /138. BD*( 1) C 2 - H 8 1.31 1.04 0.033 2. BD ( 1) C 1 - C 6 /146. BD*( 1) C 5 - C 6 0.53 0.96 0.020 2. BD ( 1) C 1 - C 6 /147. BD*( 1) C 5 - H 14 1.30 1.04 0.033 2. BD ( 1) C 1 - C 6 /150. BD*( 1) C 6 - H 16 0.64 1.05 0.023 3. BD ( 1) C 1 - H 11 / 35. RY*( 1) C 2 0.61 1.51 0.027 3. BD ( 1) C 1 - H 11 /139. BD*( 1) C 2 - H 9 1.95 0.95 0.038 3. BD ( 1) C 1 - H 11 /149. BD*( 1) C 6 - H 10 2.78 0.94 0.046 4. BD ( 1) C 1 - H 17 / 76. RY*( 2) C 6 0.50 1.55 0.025 4. BD ( 1) C 1 - H 17 /137. BD*( 1) C 2 - C 3 2.51 0.87 0.042 4. BD ( 1) C 1 - H 17 /146. BD*( 1) C 5 - C 6 2.97 0.87 0.045 5. BD ( 1) C 2 - C 3 / 55. RY*( 1) C 4 0.60 1.70 0.029 5. BD ( 1) C 2 - C 3 /136. BD*( 1) C 1 - H 17 1.20 1.04 0.032 5. BD ( 1) C 2 - C 3 /138. BD*( 1) C 2 - H 8 0.55 1.04 0.021 5. BD ( 1) C 2 - C 3 /140. BD*( 1) C 3 - C 4 0.57 0.97 0.021 5. BD ( 1) C 2 - C 3 /141. BD*( 1) C 3 - H 7 0.54 1.04 0.021 5. BD ( 1) C 2 - C 3 /145. BD*( 1) C 4 - H 13 1.72 1.04 0.038 6. BD ( 1) C 2 - H 8 / 26. RY*( 2) C 1 0.56 1.55 0.026 6. BD ( 1) C 2 - H 8 / 45. RY*( 1) C 3 0.50 1.61 0.025 6. BD ( 1) C 2 - H 8 /134. BD*( 1) C 1 - C 6 2.51 0.88 0.042 6. BD ( 1) C 2 - H 8 /142. BD*( 1) C 3 - H 18 2.02 0.94 0.039 7. BD ( 1) C 2 - H 9 / 25. RY*( 1) C 1 0.50 1.61 0.025 7. BD ( 1) C 2 - H 9 / 46. RY*( 2) C 3 0.56 1.55 0.026 7. BD ( 1) C 2 - H 9 /135. BD*( 1) C 1 - H 11 2.02 0.94 0.039 7. BD ( 1) C 2 - H 9 /140. BD*( 1) C 3 - C 4 2.51 0.88 0.042 8. BD ( 1) C 3 - C 4 /137. BD*( 1) C 2 - C 3 0.53 0.96 0.020 8. BD ( 1) C 3 - C 4 /139. BD*( 1) C 2 - H 9 1.31 1.04 0.033 8. BD ( 1) C 3 - C 4 /141. BD*( 1) C 3 - H 7 0.64 1.05 0.023 8. BD ( 1) C 3 - C 4 /143. BD*( 1) C 4 - C 5 0.53 0.96 0.020 8. BD ( 1) C 3 - C 4 /145. BD*( 1) C 4 - H 13 0.64 1.05 0.023 8. BD ( 1) C 3 - C 4 /148. BD*( 1) C 5 - H 15 1.31 1.04 0.033 9. BD ( 1) C 3 - H 7 / 56. RY*( 2) C 4 0.50 1.55 0.025 9. BD ( 1) C 3 - H 7 /133. BD*( 1) C 1 - C 2 2.51 0.87 0.042 9. BD ( 1) C 3 - H 7 /143. BD*( 1) C 4 - C 5 2.96 0.87 0.045 10. BD ( 1) C 3 - H 18 / 35. RY*( 1) C 2 0.61 1.51 0.027 10. BD ( 1) C 3 - H 18 /138. BD*( 1) C 2 - H 8 1.95 0.95 0.038 10. BD ( 1) C 3 - H 18 /144. BD*( 1) C 4 - H 12 2.78 0.94 0.046 11. BD ( 1) C 4 - C 5 / 45. RY*( 1) C 3 0.60 1.70 0.029 11. BD ( 1) C 4 - C 5 /140. BD*( 1) C 3 - C 4 0.57 0.97 0.021 11. BD ( 1) C 4 - C 5 /141. BD*( 1) C 3 - H 7 1.72 1.04 0.038 11. BD ( 1) C 4 - C 5 /145. BD*( 1) C 4 - H 13 0.54 1.04 0.021 11. BD ( 1) C 4 - C 5 /147. BD*( 1) C 5 - H 14 0.55 1.04 0.021 11. BD ( 1) C 4 - C 5 /150. BD*( 1) C 6 - H 16 1.20 1.04 0.032 12. BD ( 1) C 4 - H 12 / 65. RY*( 1) C 5 0.61 1.51 0.027 12. BD ( 1) C 4 - H 12 /142. BD*( 1) C 3 - H 18 2.78 0.94 0.046 12. BD ( 1) C 4 - H 12 /147. BD*( 1) C 5 - H 14 1.96 0.95 0.038 13. BD ( 1) C 4 - H 13 / 46. RY*( 2) C 3 0.50 1.55 0.025 13. BD ( 1) C 4 - H 13 /137. BD*( 1) C 2 - C 3 2.96 0.87 0.045 13. BD ( 1) C 4 - H 13 /146. BD*( 1) C 5 - C 6 2.51 0.87 0.042 14. BD ( 1) C 5 - C 6 / 25. RY*( 1) C 1 0.60 1.70 0.029 14. BD ( 1) C 5 - C 6 /134. BD*( 1) C 1 - C 6 0.57 0.97 0.021 14. BD ( 1) C 5 - C 6 /136. BD*( 1) C 1 - H 17 1.72 1.04 0.038 14. BD ( 1) C 5 - C 6 /145. BD*( 1) C 4 - H 13 1.21 1.04 0.032 14. BD ( 1) C 5 - C 6 /148. BD*( 1) C 5 - H 15 0.55 1.04 0.021 14. BD ( 1) C 5 - C 6 /150. BD*( 1) C 6 - H 16 0.54 1.04 0.021 15. BD ( 1) C 5 - H 14 / 76. RY*( 2) C 6 0.56 1.54 0.026 15. BD ( 1) C 5 - H 14 /134. BD*( 1) C 1 - C 6 2.50 0.88 0.042 15. BD ( 1) C 5 - H 14 /144. BD*( 1) C 4 - H 12 2.02 0.94 0.039 16. BD ( 1) C 5 - H 15 / 56. RY*( 2) C 4 0.56 1.55 0.026 16. BD ( 1) C 5 - H 15 / 75. RY*( 1) C 6 0.50 1.61 0.025 16. BD ( 1) C 5 - H 15 /140. BD*( 1) C 3 - C 4 2.51 0.88 0.042 16. BD ( 1) C 5 - H 15 /149. BD*( 1) C 6 - H 10 2.01 0.94 0.039 17. BD ( 1) C 6 - H 10 / 65. RY*( 1) C 5 0.61 1.51 0.027 17. BD ( 1) C 6 - H 10 /135. BD*( 1) C 1 - H 11 2.78 0.94 0.046 17. BD ( 1) C 6 - H 10 /148. BD*( 1) C 5 - H 15 1.95 0.95 0.038 18. BD ( 1) C 6 - H 16 / 26. RY*( 2) C 1 0.50 1.55 0.025 18. BD ( 1) C 6 - H 16 /133. BD*( 1) C 1 - C 2 2.97 0.87 0.045 18. BD ( 1) C 6 - H 16 /143. BD*( 1) C 4 - C 5 2.50 0.87 0.042 19. CR ( 1) C 1 / 37. RY*( 3) C 2 0.85 10.77 0.086 19. CR ( 1) C 1 / 77. RY*( 3) C 6 0.86 10.80 0.086 20. CR ( 1) C 2 / 27. RY*( 3) C 1 0.79 10.81 0.082 20. CR ( 1) C 2 / 47. RY*( 3) C 3 0.79 10.81 0.082 21. CR ( 1) C 3 / 37. RY*( 3) C 2 0.85 10.77 0.086 21. CR ( 1) C 3 / 57. RY*( 3) C 4 0.86 10.80 0.086 22. CR ( 1) C 4 / 47. RY*( 3) C 3 0.86 10.80 0.086 22. CR ( 1) C 4 / 67. RY*( 3) C 5 0.85 10.77 0.086 23. CR ( 1) C 5 / 57. RY*( 3) C 4 0.79 10.80 0.082 23. CR ( 1) C 5 / 77. RY*( 3) C 6 0.79 10.81 0.082 24. CR ( 1) C 6 / 27. RY*( 3) C 1 0.86 10.80 0.086 24. CR ( 1) C 6 / 67. RY*( 3) C 5 0.85 10.77 0.086 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H12) 1. BD ( 1) C 1 - C 2 1.98639 -0.56424 150(v),141(v),75(v),134(g) 139(g),136(g) 2. BD ( 1) C 1 - C 6 1.98703 -0.57061 138(v),147(v),136(g),150(g) 133(g),146(g) 3. BD ( 1) C 1 - H 11 1.98318 -0.47301 149(v),139(v),35(v) 4. BD ( 1) C 1 - H 17 1.98348 -0.47609 146(v),137(v),76(v) 5. BD ( 1) C 2 - C 3 1.98639 -0.56425 145(v),136(v),55(v),140(g) 138(g),141(g) 6. BD ( 1) C 2 - H 8 1.98455 -0.47369 134(v),142(v),26(v) 7. BD ( 1) C 2 - H 9 1.98457 -0.47372 140(v),135(v),46(v) 8. BD ( 1) C 3 - C 4 1.98701 -0.57060 148(v),139(v),145(g),141(g) 143(g),137(g) 9. BD ( 1) C 3 - H 7 1.98350 -0.47611 143(v),133(v),56(v) 10. BD ( 1) C 3 - H 18 1.98318 -0.47300 144(v),138(v),35(v) 11. BD ( 1) C 4 - C 5 1.98639 -0.56429 141(v),150(v),45(v),140(g) 147(g),145(g) 12. BD ( 1) C 4 - H 12 1.98317 -0.47301 142(v),147(v),65(v) 13. BD ( 1) C 4 - H 13 1.98349 -0.47611 137(v),146(v),46(v) 14. BD ( 1) C 5 - C 6 1.98639 -0.56421 136(v),145(v),25(v),134(g) 148(g),150(g) 15. BD ( 1) C 5 - H 14 1.98455 -0.47369 134(v),144(v),76(v) 16. BD ( 1) C 5 - H 15 1.98457 -0.47373 140(v),149(v),56(v),75(v) 17. BD ( 1) C 6 - H 10 1.98319 -0.47300 135(v),148(v),65(v) 18. BD ( 1) C 6 - H 16 1.98349 -0.47609 133(v),143(v),26(v) 19. CR ( 1) C 1 1.99935 -10.03723 77(v),37(v) 20. CR ( 1) C 2 1.99936 -10.03888 27(v),47(v) 21. CR ( 1) C 3 1.99935 -10.03722 57(v),37(v) 22. CR ( 1) C 4 1.99935 -10.03721 47(v),67(v) 23. CR ( 1) C 5 1.99936 -10.03888 57(v),77(v) 24. CR ( 1) C 6 1.99935 -10.03723 27(v),67(v) 25. RY*( 1) C 1 0.00311 1.13855 26. RY*( 2) C 1 0.00136 1.07170 27. RY*( 3) C 1 0.00087 0.76641 28. RY*( 4) C 1 0.00042 1.57596 29. RY*( 5) C 1 0.00027 2.02349 30. RY*( 6) C 1 0.00010 2.19910 31. RY*( 7) C 1 0.00005 2.32488 32. RY*( 8) C 1 0.00001 2.33109 33. RY*( 9) C 1 0.00001 2.29529 34. RY*( 10) C 1 0.00000 3.75375 35. RY*( 1) C 2 0.00347 1.03508 36. RY*( 2) C 2 0.00178 0.93111 37. RY*( 3) C 2 0.00088 0.72788 38. RY*( 4) C 2 0.00051 1.70326 39. RY*( 5) C 2 0.00025 1.94919 40. RY*( 6) C 2 0.00008 2.21756 41. RY*( 7) C 2 0.00003 2.56411 42. RY*( 8) C 2 0.00000 3.56927 43. RY*( 9) C 2 0.00001 2.40651 44. RY*( 10) C 2 0.00001 2.25479 45. RY*( 1) C 3 0.00311 1.13868 46. RY*( 2) C 3 0.00136 1.07167 47. RY*( 3) C 3 0.00087 0.76613 48. RY*( 4) C 3 0.00042 1.57614 49. RY*( 5) C 3 0.00027 2.02356 50. RY*( 6) C 3 0.00010 2.19920 51. RY*( 7) C 3 0.00005 2.32334 52. RY*( 8) C 3 0.00001 2.33083 53. RY*( 9) C 3 0.00001 2.29536 54. RY*( 10) C 3 0.00000 3.75515 55. RY*( 1) C 4 0.00311 1.13915 56. RY*( 2) C 4 0.00136 1.07235 57. RY*( 3) C 4 0.00087 0.76594 58. RY*( 4) C 4 0.00042 1.57621 59. RY*( 5) C 4 0.00027 2.02352 60. RY*( 6) C 4 0.00010 2.19924 61. RY*( 7) C 4 0.00005 2.32325 62. RY*( 8) C 4 0.00001 2.33034 63. RY*( 9) C 4 0.00001 2.29482 64. RY*( 10) C 4 0.00000 3.75573 65. RY*( 1) C 5 0.00347 1.03508 66. RY*( 2) C 5 0.00178 0.93111 67. RY*( 3) C 5 0.00088 0.72788 68. RY*( 4) C 5 0.00051 1.70326 69. RY*( 5) C 5 0.00025 1.94919 70. RY*( 6) C 5 0.00008 2.21755 71. RY*( 7) C 5 0.00003 2.56411 72. RY*( 8) C 5 0.00000 3.56927 73. RY*( 9) C 5 0.00001 2.40650 74. RY*( 10) C 5 0.00001 2.25480 75. RY*( 1) C 6 0.00311 1.13808 76. RY*( 2) C 6 0.00136 1.07103 77. RY*( 3) C 6 0.00087 0.76660 78. RY*( 4) C 6 0.00042 1.57589 79. RY*( 5) C 6 0.00027 2.02353 80. RY*( 6) C 6 0.00010 2.19906 81. RY*( 7) C 6 0.00005 2.32497 82. RY*( 8) C 6 0.00001 2.33157 83. RY*( 9) C 6 0.00001 2.29582 84. RY*( 10) C 6 0.00000 3.75318 85. RY*( 1) H 7 0.00112 0.66742 86. RY*( 2) H 7 0.00010 2.36643 87. RY*( 3) H 7 0.00008 2.40208 88. RY*( 4) H 7 0.00001 3.03054 89. RY*( 1) H 8 0.00130 0.66986 90. RY*( 2) H 8 0.00010 2.35906 91. RY*( 3) H 8 0.00008 2.40786 92. RY*( 4) H 8 0.00001 3.02277 93. RY*( 1) H 9 0.00130 0.66977 94. RY*( 2) H 9 0.00010 2.35912 95. RY*( 3) H 9 0.00008 2.40795 96. RY*( 4) H 9 0.00001 3.02279 97. RY*( 1) H 10 0.00151 0.68639 98. RY*( 2) H 10 0.00010 2.37454 99. RY*( 3) H 10 0.00010 2.41204 100. RY*( 4) H 10 0.00001 3.02403 101. RY*( 1) H 11 0.00151 0.68647 102. RY*( 2) H 11 0.00010 2.37452 103. RY*( 3) H 11 0.00010 2.41208 104. RY*( 4) H 11 0.00001 3.02406 105. RY*( 1) H 12 0.00151 0.68661 106. RY*( 2) H 12 0.00010 2.37443 107. RY*( 3) H 12 0.00010 2.41199 108. RY*( 4) H 12 0.00001 3.02405 109. RY*( 1) H 13 0.00112 0.66744 110. RY*( 2) H 13 0.00010 2.36642 111. RY*( 3) H 13 0.00008 2.40201 112. RY*( 4) H 13 0.00001 3.03055 113. RY*( 1) H 14 0.00130 0.66989 114. RY*( 2) H 14 0.00010 2.35901 115. RY*( 3) H 14 0.00008 2.40805 116. RY*( 4) H 14 0.00001 3.02274 117. RY*( 1) H 15 0.00130 0.66975 118. RY*( 2) H 15 0.00010 2.35917 119. RY*( 3) H 15 0.00008 2.40775 120. RY*( 4) H 15 0.00001 3.02282 121. RY*( 1) H 16 0.00112 0.66750 122. RY*( 2) H 16 0.00010 2.36647 123. RY*( 3) H 16 0.00008 2.40202 124. RY*( 4) H 16 0.00001 3.03050 125. RY*( 1) H 17 0.00112 0.66752 126. RY*( 2) H 17 0.00010 2.36646 127. RY*( 3) H 17 0.00008 2.40194 128. RY*( 4) H 17 0.00001 3.03051 129. RY*( 1) H 18 0.00151 0.68653 130. RY*( 2) H 18 0.00010 2.37444 131. RY*( 3) H 18 0.00010 2.41195 132. RY*( 4) H 18 0.00001 3.02403 133. BD*( 1) C 1 - C 2 0.01426 0.39069 134. BD*( 1) C 1 - C 6 0.01422 0.40162 135. BD*( 1) C 1 - H 11 0.01394 0.46599 136. BD*( 1) C 1 - H 17 0.00975 0.47899 137. BD*( 1) C 2 - C 3 0.01424 0.39073 138. BD*( 1) C 2 - H 8 0.01054 0.47332 139. BD*( 1) C 2 - H 9 0.01054 0.47336 140. BD*( 1) C 3 - C 4 0.01423 0.40159 141. BD*( 1) C 3 - H 7 0.00976 0.47902 142. BD*( 1) C 3 - H 18 0.01395 0.46595 143. BD*( 1) C 4 - C 5 0.01424 0.39078 144. BD*( 1) C 4 - H 12 0.01396 0.46594 145. BD*( 1) C 4 - H 13 0.00976 0.47901 146. BD*( 1) C 5 - C 6 0.01427 0.39063 147. BD*( 1) C 5 - H 14 0.01054 0.47329 148. BD*( 1) C 5 - H 15 0.01054 0.47338 149. BD*( 1) C 6 - H 10 0.01393 0.46600 150. BD*( 1) C 6 - H 16 0.00975 0.47899 ------------------------------- Total Lewis 47.72063 ( 99.4180%) Valence non-Lewis 0.22244 ( 0.4634%) Rydberg non-Lewis 0.05693 ( 0.1186%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 0.00000 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 --- 0.0004 0.0008 0.0009 16.2049 17.4612 17.6245 Low frequencies --- 107.6812 238.1019 270.6043 Diagonal vibrational polarizability: 0.6262668 0.6458993 0.8158242 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 -- 107.6015 238.1012 270.6043 Red. masses -- 1.7031 1.5038 1.8247 Frc consts -- 0.0116 0.0502 0.0787 IR Inten -- 0.0167 0.0409 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.07 0.04 -0.03 0.07 0.06 -0.07 0.10 2 6 0.00 -0.02 0.13 0.00 0.06 -0.07 0.02 0.00 0.00 3 6 0.00 0.05 -0.07 -0.04 -0.03 0.06 0.06 0.07 -0.10 4 6 0.00 -0.05 -0.07 0.04 -0.03 -0.06 -0.06 0.07 0.10 5 6 0.00 0.02 0.13 0.00 0.06 0.07 -0.02 0.00 0.00 6 6 0.00 -0.05 -0.07 -0.04 -0.03 -0.07 -0.06 -0.07 -0.10 7 1 0.01 0.02 -0.20 -0.05 0.02 0.25 0.05 0.03 -0.33 8 1 0.23 -0.09 0.29 -0.21 0.14 -0.21 0.03 -0.10 -0.02 9 1 -0.23 -0.09 0.29 0.21 0.14 -0.21 0.02 0.10 0.03 10 1 0.01 -0.22 -0.07 -0.15 -0.21 -0.05 -0.22 -0.24 -0.07 11 1 0.01 0.21 -0.07 0.15 -0.21 0.05 0.22 -0.24 0.07 12 1 -0.01 -0.21 -0.07 0.14 -0.20 -0.04 -0.22 0.24 0.07 13 1 0.01 -0.02 -0.20 0.05 0.01 -0.25 -0.05 0.03 0.33 14 1 0.23 0.09 0.29 0.21 0.14 0.21 -0.03 -0.10 0.02 15 1 -0.23 0.09 0.29 -0.21 0.14 0.21 -0.02 0.10 -0.03 16 1 -0.01 -0.02 -0.20 -0.05 0.01 -0.26 -0.05 -0.03 -0.32 17 1 -0.01 0.02 -0.20 0.05 0.01 0.26 0.05 -0.03 0.32 18 1 -0.01 0.22 -0.07 -0.14 -0.20 0.04 0.22 0.24 -0.07 4 5 6 A A A Frequencies -- 426.6279 467.9546 557.0489 Red. masses -- 2.2844 4.3658 1.5866 Frc consts -- 0.2450 0.5633 0.2901 IR Inten -- 0.3768 0.0000 0.7995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.11 0.04 0.07 0.17 0.05 0.02 -0.07 -0.08 2 6 0.00 0.08 -0.03 0.28 0.00 0.00 -0.06 0.00 0.00 3 6 0.11 0.11 0.04 0.07 -0.17 -0.05 0.02 0.07 0.08 4 6 0.11 -0.11 0.04 -0.07 -0.17 0.05 0.02 -0.07 0.08 5 6 0.00 -0.08 -0.03 -0.28 0.00 0.00 -0.06 0.00 0.00 6 6 -0.11 -0.11 0.04 -0.07 0.17 -0.05 0.02 0.07 -0.08 7 1 0.04 0.11 -0.18 -0.15 -0.04 -0.05 0.00 0.01 -0.25 8 1 -0.16 0.04 -0.17 0.27 -0.03 -0.02 -0.06 0.08 0.03 9 1 0.16 0.04 -0.17 0.27 0.03 0.02 -0.06 -0.08 -0.03 10 1 -0.23 -0.24 0.06 -0.14 0.22 -0.03 0.21 0.32 -0.12 11 1 -0.23 0.24 0.06 0.14 0.22 0.03 0.21 -0.32 -0.12 12 1 0.23 -0.24 0.06 -0.14 -0.22 0.03 0.21 -0.32 0.12 13 1 0.04 -0.11 -0.18 0.15 -0.04 0.05 0.00 -0.01 -0.25 14 1 -0.16 -0.04 -0.17 -0.27 -0.03 0.02 -0.06 -0.08 0.03 15 1 0.16 -0.04 -0.17 -0.27 0.03 -0.02 -0.06 0.08 -0.03 16 1 -0.04 -0.11 -0.18 0.15 0.04 -0.05 0.00 0.01 0.25 17 1 -0.04 0.11 -0.18 -0.15 0.04 0.05 0.00 -0.01 0.25 18 1 0.23 0.24 0.06 0.14 -0.22 -0.03 0.21 0.32 0.12 7 8 9 A A A Frequencies -- 767.8825 780.6273 807.1173 Red. masses -- 1.1632 1.4302 3.3888 Frc consts -- 0.4041 0.5135 1.3007 IR Inten -- 1.3671 1.9036 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.07 -0.04 0.02 0.06 -0.17 -0.07 2 6 0.00 0.02 -0.07 0.00 -0.07 0.03 0.18 0.00 0.00 3 6 0.00 0.01 -0.03 -0.07 -0.04 0.02 0.06 0.17 0.07 4 6 0.00 0.01 0.03 -0.07 0.04 0.02 -0.06 0.17 -0.07 5 6 0.00 0.02 0.07 0.00 0.07 0.03 -0.18 0.00 0.00 6 6 0.00 0.01 0.03 0.07 0.04 0.02 -0.06 -0.17 0.07 7 1 -0.02 0.07 0.21 0.01 -0.15 -0.28 0.10 0.21 0.32 8 1 0.32 -0.09 0.16 -0.24 0.06 -0.12 0.19 -0.01 0.00 9 1 -0.32 -0.08 0.16 0.24 0.06 -0.12 0.19 0.01 0.00 10 1 -0.02 -0.25 0.04 -0.06 -0.24 0.04 0.04 0.05 0.05 11 1 0.02 -0.25 -0.04 -0.06 0.24 0.04 -0.04 0.05 -0.05 12 1 0.02 -0.25 0.04 0.06 -0.24 0.04 0.04 -0.05 -0.05 13 1 0.02 0.07 -0.20 0.01 0.15 -0.28 -0.10 0.20 -0.32 14 1 -0.32 -0.08 -0.15 -0.24 -0.06 -0.12 -0.19 0.00 0.00 15 1 0.32 -0.09 -0.16 0.24 -0.06 -0.12 -0.19 0.01 0.00 16 1 -0.02 0.07 -0.20 -0.01 0.15 -0.28 -0.10 -0.21 0.32 17 1 0.02 0.07 0.20 -0.01 -0.15 -0.28 0.10 -0.21 -0.32 18 1 -0.02 -0.25 -0.04 0.06 0.24 0.04 -0.04 -0.05 0.05 10 11 12 A A A Frequencies -- 866.9399 874.7713 905.3820 Red. masses -- 2.5851 2.3440 1.4249 Frc consts -- 1.1447 1.0568 0.6882 IR Inten -- 0.7201 1.2098 0.0198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.11 -0.03 0.10 -0.09 -0.08 -0.04 0.00 -0.05 2 6 0.19 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.11 3 6 -0.08 0.11 0.03 -0.10 -0.08 -0.08 0.04 0.00 -0.05 4 6 -0.08 -0.11 0.03 0.10 -0.09 0.08 0.04 0.00 -0.05 5 6 0.19 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.11 6 6 -0.07 0.11 -0.03 -0.10 -0.08 0.08 -0.04 0.00 -0.05 7 1 -0.32 0.26 0.06 -0.27 -0.01 -0.23 0.14 -0.02 0.14 8 1 0.17 -0.01 -0.01 0.10 0.25 0.12 -0.30 0.11 -0.10 9 1 0.18 0.00 0.01 -0.10 0.25 0.12 0.30 0.11 -0.10 10 1 -0.09 0.01 -0.03 -0.04 0.04 0.06 0.28 -0.01 -0.11 11 1 -0.09 -0.01 -0.03 0.04 0.04 -0.06 0.28 0.01 -0.11 12 1 -0.09 -0.01 0.03 0.04 0.04 0.06 -0.28 -0.01 -0.11 13 1 -0.32 -0.26 0.06 0.27 -0.02 0.23 0.14 0.02 0.14 14 1 0.17 0.00 -0.01 -0.10 0.25 -0.12 -0.30 -0.11 -0.10 15 1 0.18 -0.01 0.01 0.10 0.25 -0.12 0.30 -0.11 -0.10 16 1 -0.32 0.26 -0.06 -0.27 -0.01 0.23 -0.14 0.02 0.14 17 1 -0.32 -0.26 -0.06 0.27 -0.02 -0.23 -0.14 -0.02 0.14 18 1 -0.09 0.01 0.03 -0.04 0.04 -0.06 -0.28 0.01 -0.11 13 14 15 A A A Frequencies -- 944.7258 1022.1944 1034.8373 Red. masses -- 1.3845 2.2918 1.8560 Frc consts -- 0.7281 1.4109 1.1711 IR Inten -- 0.0000 1.1337 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.09 -0.08 0.13 -0.01 -0.12 -0.03 0.04 2 6 -0.05 0.00 0.00 0.11 0.00 0.00 0.07 0.00 0.00 3 6 0.00 0.01 -0.09 -0.08 -0.13 0.01 -0.12 0.03 -0.04 4 6 0.00 0.01 0.09 -0.08 0.13 0.01 0.12 0.03 0.04 5 6 0.05 0.00 0.00 0.11 0.00 0.00 -0.07 0.00 0.00 6 6 0.00 -0.01 -0.09 -0.08 -0.13 -0.01 0.12 -0.03 -0.04 7 1 0.03 0.06 0.22 -0.09 -0.18 -0.31 -0.37 0.18 -0.08 8 1 -0.04 -0.27 -0.08 0.10 0.01 -0.01 0.05 -0.06 -0.03 9 1 -0.05 0.27 0.08 0.10 -0.01 0.01 0.05 0.06 0.03 10 1 0.00 0.32 -0.09 0.24 0.09 -0.07 0.19 -0.07 -0.05 11 1 0.00 0.32 0.09 0.24 -0.10 -0.07 -0.19 -0.07 0.05 12 1 0.00 -0.32 0.09 0.24 -0.10 0.07 0.19 0.07 0.05 13 1 -0.03 0.06 -0.22 -0.09 0.18 -0.31 0.37 0.18 0.08 14 1 0.05 -0.27 0.08 0.10 -0.01 -0.01 -0.05 -0.06 0.03 15 1 0.04 0.27 -0.08 0.10 0.01 0.01 -0.05 0.06 -0.03 16 1 -0.03 -0.06 0.22 -0.09 -0.18 0.31 0.37 -0.18 -0.08 17 1 0.03 -0.06 -0.22 -0.09 0.18 0.31 -0.37 -0.18 0.08 18 1 0.00 -0.32 -0.09 0.24 0.10 0.07 -0.19 0.07 -0.05 16 17 18 A A A Frequencies -- 1059.6194 1106.2124 1117.0188 Red. masses -- 1.8279 3.8987 1.0398 Frc consts -- 1.2092 2.8109 0.7644 IR Inten -- 0.2089 0.0007 0.0590 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 0.01 -0.18 -0.09 0.01 0.00 0.01 0.00 2 6 0.00 -0.14 -0.01 0.00 0.19 0.11 0.03 0.00 0.00 3 6 -0.03 0.09 0.01 0.18 -0.09 0.01 0.00 -0.01 0.00 4 6 -0.03 -0.09 0.01 -0.18 -0.09 -0.01 0.00 0.01 0.00 5 6 0.00 0.14 -0.01 0.00 0.19 -0.11 0.03 0.00 0.00 6 6 0.03 -0.09 0.01 0.18 -0.09 -0.01 0.00 -0.01 0.00 7 1 -0.17 0.19 0.09 0.08 -0.02 0.06 0.10 -0.08 0.00 8 1 -0.10 -0.32 -0.15 -0.06 0.16 0.07 0.03 0.31 0.09 9 1 0.10 -0.32 -0.15 0.06 0.16 0.07 0.03 -0.30 -0.09 10 1 0.15 0.01 -0.01 0.31 -0.21 -0.03 -0.30 0.20 0.05 11 1 0.15 -0.01 -0.01 -0.31 -0.21 0.03 -0.29 -0.20 0.05 12 1 -0.15 0.01 -0.01 -0.31 -0.21 -0.03 -0.29 -0.20 -0.05 13 1 -0.17 -0.19 0.09 -0.08 -0.02 -0.06 0.10 0.08 0.00 14 1 -0.10 0.32 -0.15 0.06 0.16 -0.07 0.03 -0.31 0.09 15 1 0.10 0.32 -0.15 -0.06 0.16 -0.07 0.03 0.30 -0.09 16 1 0.17 -0.19 0.09 0.08 -0.02 -0.06 0.10 -0.08 0.00 17 1 0.17 0.19 0.09 -0.08 -0.02 0.06 0.10 0.08 0.00 18 1 -0.15 -0.01 -0.01 0.31 -0.21 0.03 -0.30 0.20 -0.05 19 20 21 A A A Frequencies -- 1154.4641 1179.2632 1263.3245 Red. masses -- 1.1638 1.8448 1.3180 Frc consts -- 0.9139 1.5115 1.2394 IR Inten -- 0.0772 2.3667 0.2885 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.03 -0.01 -0.02 0.12 0.00 0.03 0.04 2 6 0.00 0.01 -0.06 0.00 0.05 -0.08 0.00 -0.02 -0.09 3 6 -0.02 -0.01 0.03 0.01 -0.02 0.12 0.00 0.03 0.04 4 6 0.02 -0.01 -0.03 -0.01 -0.02 -0.12 0.00 -0.03 0.04 5 6 0.00 0.01 0.06 0.00 0.05 0.08 0.00 0.02 -0.09 6 6 -0.02 -0.01 -0.03 0.01 -0.02 -0.12 0.00 -0.03 0.04 7 1 0.34 -0.24 -0.03 -0.24 0.07 -0.18 0.23 -0.12 0.04 8 1 0.14 0.20 0.10 0.19 -0.20 0.00 0.15 0.06 0.05 9 1 -0.14 0.20 0.10 -0.19 -0.20 0.00 -0.15 0.06 0.05 10 1 0.03 0.09 -0.04 0.14 0.15 -0.14 0.30 -0.24 -0.01 11 1 -0.03 0.09 0.04 -0.14 0.15 0.14 0.30 0.24 -0.01 12 1 -0.03 0.09 -0.04 -0.14 0.15 -0.14 -0.30 -0.24 -0.01 13 1 -0.34 -0.24 0.03 0.24 0.07 0.18 0.24 0.12 0.04 14 1 -0.14 0.20 -0.10 -0.19 -0.20 0.00 0.15 -0.06 0.05 15 1 0.13 0.20 -0.10 0.19 -0.20 0.00 -0.15 -0.06 0.05 16 1 0.34 -0.24 0.03 -0.24 0.07 0.18 -0.24 0.12 0.04 17 1 -0.34 -0.24 -0.03 0.24 0.07 -0.18 -0.24 -0.12 0.04 18 1 0.03 0.09 0.04 0.14 0.15 0.14 -0.30 0.24 -0.01 22 23 24 A A A Frequencies -- 1273.2045 1302.1503 1313.2569 Red. masses -- 1.2137 1.2788 1.0908 Frc consts -- 1.1592 1.2775 1.1084 IR Inten -- 0.0000 0.0000 0.9936 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.01 0.00 0.00 0.08 -0.02 -0.01 -0.03 2 6 -0.06 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 3 6 0.06 0.01 -0.01 0.00 0.00 -0.08 -0.02 0.01 0.03 4 6 -0.06 0.01 0.01 0.00 0.00 0.08 -0.02 -0.01 0.03 5 6 0.06 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 6 6 -0.06 -0.01 -0.01 0.00 0.00 -0.08 -0.02 0.01 -0.03 7 1 -0.30 0.22 0.01 0.17 -0.07 0.09 0.21 -0.12 0.05 8 1 -0.06 0.25 0.08 0.00 0.35 0.09 0.04 -0.35 -0.10 9 1 -0.05 -0.25 -0.08 0.00 -0.35 -0.09 0.04 0.35 0.10 10 1 -0.13 0.13 0.01 0.24 -0.01 -0.12 -0.15 0.17 -0.02 11 1 0.13 0.13 -0.01 -0.24 -0.01 0.12 -0.15 -0.17 -0.02 12 1 -0.13 -0.13 -0.01 0.24 0.01 0.12 -0.15 -0.17 0.02 13 1 0.30 0.22 -0.01 -0.17 -0.07 -0.09 0.20 0.12 0.05 14 1 0.05 0.25 -0.08 0.00 0.35 -0.09 0.04 0.35 -0.10 15 1 0.06 -0.25 0.08 0.00 -0.35 0.09 0.04 -0.35 0.10 16 1 0.30 -0.22 0.01 -0.17 0.07 0.09 0.20 -0.12 -0.05 17 1 -0.30 -0.22 -0.01 0.17 0.07 -0.09 0.20 0.12 -0.05 18 1 0.13 -0.13 0.01 -0.24 0.01 -0.12 -0.15 0.17 0.02 25 26 27 A A A Frequencies -- 1344.4554 1364.3451 1382.0703 Red. masses -- 1.3309 1.5251 1.2559 Frc consts -- 1.4174 1.6727 1.4134 IR Inten -- 0.2235 0.0058 1.2460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 0.02 0.01 0.06 -0.01 -0.06 -0.03 -0.01 2 6 0.00 -0.04 -0.02 0.00 -0.12 -0.01 0.00 0.05 -0.02 3 6 0.06 -0.05 0.02 -0.01 0.06 -0.01 0.06 -0.03 -0.01 4 6 0.06 0.05 0.02 -0.01 -0.06 -0.01 -0.06 -0.03 0.01 5 6 0.00 0.04 -0.02 0.00 0.12 -0.01 0.00 0.05 0.02 6 6 -0.06 0.05 0.02 0.01 -0.06 -0.01 0.06 -0.03 0.01 7 1 -0.34 0.17 -0.08 0.08 0.02 0.06 0.04 -0.02 0.03 8 1 0.02 0.19 0.07 -0.04 0.41 0.12 0.05 -0.11 -0.03 9 1 -0.02 0.19 0.07 0.04 0.41 0.12 -0.05 -0.11 -0.03 10 1 0.18 -0.11 -0.03 -0.14 0.16 0.02 -0.42 0.20 0.10 11 1 0.18 0.11 -0.03 -0.14 -0.16 0.01 0.42 0.20 -0.10 12 1 -0.18 -0.11 -0.03 0.14 0.16 0.01 0.42 0.20 0.10 13 1 -0.34 -0.17 -0.08 0.08 -0.02 0.06 -0.04 -0.02 -0.03 14 1 0.02 -0.19 0.07 -0.04 -0.41 0.12 -0.05 -0.11 0.03 15 1 -0.02 -0.19 0.07 0.04 -0.41 0.12 0.05 -0.11 0.03 16 1 0.34 -0.17 -0.08 -0.08 -0.02 0.06 0.04 -0.02 -0.03 17 1 0.34 0.17 -0.08 -0.08 0.02 0.06 -0.05 -0.02 0.03 18 1 -0.18 0.11 -0.03 0.14 -0.16 0.02 -0.42 0.20 -0.10 28 29 30 A A A Frequencies -- 1387.2481 1388.3244 1391.6975 Red. masses -- 1.4454 1.3894 1.4443 Frc consts -- 1.6389 1.5779 1.6482 IR Inten -- 2.5083 3.6581 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.02 0.07 0.06 -0.02 0.09 0.03 -0.01 2 6 0.00 0.10 0.04 -0.03 0.00 0.00 -0.03 0.00 0.00 3 6 -0.06 0.00 -0.02 0.06 -0.06 0.02 0.09 -0.03 0.01 4 6 0.06 0.00 0.02 0.07 0.06 0.02 -0.09 -0.03 -0.01 5 6 0.00 0.10 -0.04 -0.03 0.00 0.00 0.03 0.00 0.00 6 6 -0.06 0.00 0.02 0.06 -0.06 -0.02 -0.09 0.03 0.01 7 1 0.19 -0.16 -0.02 -0.33 0.15 -0.10 -0.11 0.09 0.00 8 1 -0.02 -0.39 -0.13 -0.04 -0.15 -0.05 0.02 -0.18 -0.02 9 1 0.02 -0.39 -0.13 -0.04 0.14 0.04 0.02 0.18 0.02 10 1 0.08 -0.07 0.00 -0.23 0.13 0.03 0.39 -0.17 -0.08 11 1 -0.08 -0.06 0.00 -0.23 -0.13 0.03 -0.39 -0.17 0.08 12 1 -0.07 -0.06 0.00 -0.23 -0.13 -0.03 0.39 0.17 0.08 13 1 -0.18 -0.15 0.02 -0.34 -0.16 -0.10 0.11 0.09 0.00 14 1 0.02 -0.39 0.13 -0.04 0.14 -0.04 -0.02 -0.18 0.02 15 1 -0.02 -0.39 0.13 -0.04 -0.15 0.05 -0.02 0.18 -0.02 16 1 0.19 -0.16 0.02 -0.33 0.15 0.10 0.11 -0.09 0.00 17 1 -0.18 -0.15 -0.02 -0.34 -0.16 0.10 -0.11 -0.09 0.00 18 1 0.08 -0.07 0.00 -0.23 0.13 -0.03 -0.39 0.17 -0.08 31 32 33 A A A Frequencies -- 1499.4543 1499.7571 1509.3567 Red. masses -- 1.0747 1.0767 1.0901 Frc consts -- 1.4236 1.4269 1.4632 IR Inten -- 0.0000 0.0106 1.1701 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 -0.02 -0.02 0.02 -0.03 -0.03 2 6 -0.04 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.01 0.00 0.02 0.02 -0.02 -0.03 -0.03 4 6 0.00 0.02 -0.01 0.00 -0.02 0.02 0.02 -0.03 0.03 5 6 0.04 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.01 0.00 0.02 -0.02 -0.02 -0.03 0.03 7 1 0.02 -0.05 -0.19 0.04 -0.07 -0.27 -0.02 0.06 0.34 8 1 0.32 -0.05 0.25 0.23 -0.06 0.17 0.00 -0.02 -0.01 9 1 0.32 0.05 -0.25 0.23 0.06 -0.17 0.00 -0.02 -0.01 10 1 0.08 0.19 -0.01 -0.15 -0.24 0.02 0.18 0.31 -0.03 11 1 -0.08 0.19 0.01 -0.15 0.24 0.02 -0.18 0.31 0.03 12 1 0.07 -0.19 0.01 -0.15 0.24 -0.02 -0.18 0.31 -0.03 13 1 -0.02 -0.05 0.19 0.04 0.07 -0.27 0.02 0.06 -0.34 14 1 -0.32 -0.05 -0.25 0.23 0.06 0.17 0.00 -0.02 0.01 15 1 -0.32 0.05 0.25 0.23 -0.06 -0.18 0.00 -0.02 0.01 16 1 -0.02 0.05 -0.19 0.04 -0.07 0.28 -0.02 0.06 -0.34 17 1 0.02 0.05 0.19 0.04 0.07 0.28 0.02 0.06 0.34 18 1 -0.08 -0.19 -0.01 -0.15 -0.24 -0.02 0.18 0.31 0.03 34 35 36 A A A Frequencies -- 1513.5573 1517.6171 1533.1642 Red. masses -- 1.1001 1.0791 1.0975 Frc consts -- 1.4849 1.4644 1.5199 IR Inten -- 1.7393 7.3023 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.02 2 6 -0.05 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.00 3 6 -0.01 -0.02 -0.02 -0.01 -0.02 -0.03 0.01 0.03 0.02 4 6 -0.01 0.02 -0.02 -0.01 0.02 -0.03 -0.01 0.03 -0.02 5 6 -0.05 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.00 6 6 -0.01 -0.02 0.02 0.01 0.02 -0.03 -0.01 -0.03 0.02 7 1 -0.04 0.06 0.20 -0.03 0.08 0.34 0.02 -0.05 -0.28 8 1 0.31 -0.06 0.25 0.00 0.01 0.00 -0.22 0.04 -0.18 9 1 0.31 0.06 -0.25 0.00 0.01 0.00 -0.22 -0.04 0.18 10 1 0.10 0.18 -0.01 -0.18 -0.30 0.02 0.15 0.25 -0.02 11 1 0.10 -0.18 -0.01 -0.18 0.30 0.02 -0.15 0.25 0.02 12 1 0.10 -0.18 0.01 0.18 -0.30 0.03 0.15 -0.25 0.02 13 1 -0.04 -0.06 0.20 -0.03 -0.08 0.34 -0.02 -0.05 0.28 14 1 0.31 0.06 0.25 0.00 -0.02 0.00 0.22 0.04 0.18 15 1 0.31 -0.06 -0.25 0.00 -0.01 0.00 0.22 -0.04 -0.18 16 1 -0.04 0.06 -0.20 0.03 -0.08 0.34 -0.02 0.05 -0.28 17 1 -0.04 -0.06 -0.20 0.03 0.08 0.34 0.02 0.05 0.28 18 1 0.10 0.18 0.01 0.18 0.30 0.02 -0.15 -0.25 -0.02 37 38 39 A A A Frequencies -- 3021.2242 3028.5711 3028.9281 Red. masses -- 1.0713 1.0604 1.0633 Frc consts -- 5.7613 5.7304 5.7477 IR Inten -- 25.8061 9.2024 0.0015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.04 0.01 -0.02 -0.02 0.00 -0.01 -0.03 2 6 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.03 0.00 0.00 3 6 0.00 0.01 0.04 0.01 0.02 0.02 0.00 0.01 0.03 4 6 0.00 0.01 -0.04 0.01 -0.02 0.02 0.00 0.01 -0.03 5 6 0.00 0.00 0.01 -0.03 0.00 0.00 0.03 0.00 0.00 6 6 0.00 0.01 -0.04 0.01 0.02 -0.02 0.00 -0.01 0.03 7 1 -0.06 -0.10 0.03 -0.13 -0.22 0.06 -0.09 -0.14 0.04 8 1 -0.06 -0.02 0.08 0.16 0.06 -0.21 0.16 0.07 -0.22 9 1 0.06 -0.02 0.08 0.16 -0.06 0.21 0.16 -0.07 0.22 10 1 0.09 0.01 0.46 0.06 0.01 0.32 -0.08 -0.01 -0.37 11 1 -0.09 0.01 -0.46 0.06 -0.01 0.32 0.07 -0.01 0.37 12 1 -0.09 0.01 0.47 0.07 -0.01 -0.32 -0.07 0.01 0.36 13 1 0.06 -0.10 -0.03 -0.13 0.22 0.06 0.09 -0.14 -0.04 14 1 0.06 -0.02 -0.08 0.16 -0.06 -0.22 -0.16 0.07 0.22 15 1 -0.06 -0.02 -0.08 0.16 0.06 0.22 -0.16 -0.07 -0.22 16 1 -0.06 -0.10 -0.03 -0.13 -0.22 -0.06 0.09 0.14 0.04 17 1 0.06 -0.10 0.03 -0.13 0.22 -0.06 -0.09 0.14 -0.04 18 1 0.09 0.01 -0.47 0.07 0.01 -0.32 0.07 0.01 -0.37 40 41 42 A A A Frequencies -- 3034.7001 3039.4726 3040.0852 Red. masses -- 1.0631 1.0632 1.0685 Frc consts -- 5.7684 5.7874 5.8182 IR Inten -- 55.5740 72.5760 0.0007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 0.00 -0.01 -0.02 0.00 0.00 -0.02 2 6 0.00 0.00 -0.01 0.04 0.00 0.00 0.04 0.00 0.00 3 6 0.01 0.02 0.03 0.00 0.01 0.02 0.00 0.00 0.02 4 6 0.01 -0.02 0.03 0.00 -0.01 0.02 0.00 0.00 -0.02 5 6 0.00 0.00 -0.01 0.04 0.00 0.00 -0.04 0.00 0.00 6 6 -0.01 -0.02 0.03 0.00 0.01 -0.02 0.00 0.00 0.02 7 1 -0.14 -0.23 0.06 -0.04 -0.08 0.02 0.00 0.00 0.00 8 1 -0.07 -0.03 0.09 -0.23 -0.10 0.32 -0.23 -0.10 0.31 9 1 0.06 -0.02 0.08 -0.23 0.10 -0.32 -0.23 0.10 -0.31 10 1 -0.08 -0.02 -0.39 0.05 0.01 0.27 -0.06 -0.01 -0.30 11 1 -0.08 0.02 -0.39 0.05 -0.01 0.27 0.06 -0.01 0.30 12 1 0.08 -0.02 -0.39 0.05 -0.01 -0.26 -0.06 0.01 0.29 13 1 -0.14 0.24 0.06 -0.04 0.08 0.02 0.00 0.00 0.00 14 1 -0.07 0.03 0.09 -0.23 0.10 0.32 0.23 -0.10 -0.31 15 1 0.06 0.02 0.08 -0.24 -0.10 -0.32 0.23 0.10 0.31 16 1 0.14 0.23 0.06 -0.05 -0.09 -0.03 0.00 0.00 0.00 17 1 0.14 -0.24 0.06 -0.05 0.09 -0.03 0.00 0.00 0.00 18 1 0.08 0.02 -0.39 0.05 0.01 -0.26 0.06 0.01 -0.29 43 44 45 A A A Frequencies -- 3062.5017 3064.7805 3075.3356 Red. masses -- 1.1019 1.0944 1.1026 Frc consts -- 6.0892 6.0565 6.1441 IR Inten -- 9.5448 48.4337 61.5466 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 0.02 -0.03 0.01 -0.02 0.03 -0.03 2 6 0.00 0.01 -0.05 0.00 0.01 -0.04 -0.01 0.00 0.00 3 6 -0.02 -0.02 0.01 -0.02 -0.03 0.01 -0.02 -0.03 0.03 4 6 -0.02 0.02 0.01 0.02 -0.03 -0.01 -0.02 0.03 0.03 5 6 0.00 -0.01 -0.05 0.00 0.01 0.04 -0.01 0.00 0.00 6 6 0.02 0.02 0.01 -0.02 -0.03 -0.01 -0.02 -0.03 -0.03 7 1 0.16 0.27 -0.06 0.19 0.31 -0.07 0.21 0.35 -0.07 8 1 -0.22 -0.09 0.28 -0.20 -0.08 0.26 0.05 0.02 -0.06 9 1 0.22 -0.09 0.28 0.20 -0.08 0.26 0.05 -0.02 0.06 10 1 -0.02 0.00 -0.12 0.00 0.00 0.01 0.05 0.00 0.26 11 1 -0.02 0.00 -0.12 0.00 0.00 -0.01 0.05 0.00 0.26 12 1 0.02 0.00 -0.11 0.00 0.00 0.01 0.05 0.00 -0.26 13 1 0.16 -0.27 -0.06 -0.19 0.31 0.07 0.21 -0.35 -0.07 14 1 -0.22 0.09 0.28 0.20 -0.08 -0.26 0.05 -0.02 -0.06 15 1 0.22 0.09 0.28 -0.20 -0.08 -0.26 0.05 0.02 0.06 16 1 -0.16 -0.27 -0.06 0.19 0.31 0.07 0.21 0.35 0.07 17 1 -0.16 0.27 -0.06 -0.19 0.31 -0.07 0.21 -0.35 0.07 18 1 0.02 0.00 -0.11 0.00 0.00 -0.01 0.05 0.00 -0.26 46 47 48 A A A Frequencies -- 3078.5792 3084.3884 3091.4843 Red. masses -- 1.0942 1.1027 1.1053 Frc consts -- 6.1100 6.1810 6.2239 IR Inten -- 0.0013 68.1755 123.6781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.02 -0.02 0.02 -0.02 0.02 -0.02 0.03 2 6 -0.01 0.00 0.00 0.00 0.01 -0.04 0.00 -0.01 0.04 3 6 -0.02 -0.03 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.03 4 6 0.02 -0.03 -0.02 -0.02 0.02 0.02 -0.02 0.02 0.03 5 6 0.01 0.00 0.00 0.00 0.01 0.04 0.00 0.01 0.04 6 6 0.02 0.03 0.02 0.02 0.02 0.02 0.02 0.02 0.03 7 1 0.24 0.40 -0.08 -0.16 -0.27 0.06 0.13 0.22 -0.05 8 1 0.06 0.03 -0.08 -0.21 -0.08 0.27 0.19 0.07 -0.24 9 1 0.06 -0.03 0.08 0.21 -0.08 0.27 -0.19 0.07 -0.24 10 1 -0.02 0.00 -0.12 -0.03 0.00 -0.15 -0.05 0.00 -0.27 11 1 0.02 0.00 0.13 0.03 0.00 0.15 -0.05 0.00 -0.27 12 1 -0.02 0.00 0.12 0.03 0.00 -0.15 0.05 0.00 -0.27 13 1 -0.24 0.40 0.08 0.16 -0.27 -0.06 0.13 -0.22 -0.05 14 1 -0.06 0.03 0.08 0.21 -0.08 -0.27 0.19 -0.07 -0.24 15 1 -0.06 -0.03 -0.08 -0.21 -0.08 -0.27 -0.19 -0.07 -0.24 16 1 -0.24 -0.39 -0.08 -0.16 -0.27 -0.06 -0.14 -0.22 -0.05 17 1 0.24 -0.39 0.08 0.16 -0.27 0.06 -0.13 0.22 -0.05 18 1 0.02 0.00 -0.12 -0.03 0.00 0.15 0.05 0.00 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 84.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 413.59026 435.68691 716.70966 X 1.00000 -0.00009 -0.00001 Y 0.00009 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20942 0.19880 0.12085 Rotational constants (GHZ): 4.36360 4.14229 2.51809 Zero-point vibrational energy 447535.1 (Joules/Mol) 106.96346 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 154.81 342.57 389.34 613.82 673.28 (Kelvin) 801.47 1104.81 1123.15 1161.26 1247.33 1258.60 1302.64 1359.25 1470.71 1488.90 1524.55 1591.59 1607.14 1661.01 1696.69 1817.64 1831.86 1873.50 1889.48 1934.37 1962.99 1988.49 1995.94 1997.49 2002.34 2157.38 2157.81 2171.62 2177.67 2183.51 2205.88 4346.86 4357.43 4357.95 4366.25 4373.12 4374.00 4406.25 4409.53 4424.72 4429.38 4437.74 4447.95 Zero-point correction= 0.170457 (Hartree/Particle) Thermal correction to Energy= 0.176463 Thermal correction to Enthalpy= 0.177408 Thermal correction to Gibbs Free Energy= 0.141103 Sum of electronic and zero-point Energies= -235.716396 Sum of electronic and thermal Energies= -235.710390 Sum of electronic and thermal Enthalpies= -235.709446 Sum of electronic and thermal Free Energies= -235.745750 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.732 23.062 76.409 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.202 Rotational 0.889 2.981 26.360 Vibrational 108.955 17.100 10.847 Vibration 1 0.606 1.943 3.312 Vibration 2 0.656 1.782 1.817 Vibration 3 0.674 1.727 1.592 Vibration 4 0.788 1.412 0.870 Vibration 5 0.825 1.321 0.743 Vibration 6 0.913 1.124 0.530 Q Log10(Q) Ln(Q) Total Bot 0.125068D-64 -64.902854 -149.444345 Total V=0 0.317550D+14 13.501812 31.089071 Vib (Bot) 0.320740D-77 -77.493847 -178.436176 Vib (Bot) 1 0.190439D+01 0.279755 0.644161 Vib (Bot) 2 0.824229D+00 -0.083952 -0.193307 Vib (Bot) 3 0.713965D+00 -0.146323 -0.336921 Vib (Bot) 4 0.409481D+00 -0.387766 -0.892864 Vib (Bot) 5 0.361070D+00 -0.442408 -1.018682 Vib (Bot) 6 0.279812D+00 -0.553134 -1.273638 Vib (V=0) 0.814366D+01 0.910820 2.097240 Vib (V=0) 1 0.246893D+01 0.392509 0.903786 Vib (V=0) 2 0.146403D+01 0.165550 0.381193 Vib (V=0) 3 0.137163D+01 0.137238 0.316003 Vib (V=0) 4 0.114628D+01 0.059290 0.136520 Vib (V=0) 5 0.111674D+01 0.047953 0.110416 Vib (V=0) 6 0.107297D+01 0.030588 0.070431 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.303111D+08 7.481602 17.227025 Rotational 0.128644D+06 5.109390 11.764806 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000570 0.000036919 -0.000037442 2 6 -0.000022792 0.000026310 0.000003096 3 6 -0.000038798 0.000017279 0.000035669 4 6 0.000025985 -0.000029428 -0.000037713 5 6 0.000016036 -0.000031917 -0.000011790 6 6 0.000013464 -0.000023061 0.000044280 7 1 0.000001270 -0.000000404 -0.000008123 8 1 0.000002893 -0.000011363 -0.000012464 9 1 0.000003879 -0.000000495 0.000003654 10 1 -0.000002260 -0.000003929 -0.000001400 11 1 -0.000004551 -0.000002919 -0.000000783 12 1 0.000006660 0.000013889 0.000003044 13 1 -0.000002066 -0.000002550 0.000004553 14 1 -0.000019418 0.000005310 0.000010076 15 1 0.000001718 -0.000000212 0.000000448 16 1 0.000003562 0.000012113 -0.000020018 17 1 0.000001020 -0.000006846 0.000020156 18 1 0.000013968 0.000001305 0.000004757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044280 RMS 0.000017521 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044376 RMS 0.000007397 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 --- 0.00088 0.00199 0.00613 0.01435 0.01829 Eigenvalues --- 0.03388 0.03773 0.03832 0.03934 0.03941 Eigenvalues --- 0.04017 0.04052 0.04298 0.04810 0.05150 Eigenvalues --- 0.06228 0.06386 0.06966 0.07061 0.07207 Eigenvalues --- 0.07395 0.07590 0.09123 0.09603 0.10239 Eigenvalues --- 0.10411 0.10536 0.20022 0.20686 0.20909 Eigenvalues --- 0.23550 0.24990 0.25267 0.26118 0.28359 Eigenvalues --- 0.28923 0.32481 0.32513 0.32647 0.32713 Eigenvalues --- 0.32809 0.33097 0.33386 0.33394 0.33482 Eigenvalues --- 0.33642 0.33678 0.34045 Angle between quadratic step and forces= 72.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00089229 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92562 -0.00001 0.00000 -0.00008 -0.00008 2.92554 R2 2.90019 -0.00004 0.00000 -0.00022 -0.00022 2.89997 R3 2.07491 0.00000 0.00000 0.00003 0.00003 2.07494 R4 2.07082 0.00000 0.00000 -0.00001 -0.00001 2.07081 R5 2.92555 -0.00001 0.00000 0.00000 0.00000 2.92555 R6 2.07238 0.00000 0.00000 -0.00001 -0.00001 2.07237 R7 2.07237 0.00000 0.00000 0.00001 0.00001 2.07237 R8 2.90015 -0.00004 0.00000 -0.00018 -0.00018 2.89997 R9 2.07081 0.00000 0.00000 0.00000 0.00000 2.07081 R10 2.07495 0.00000 0.00000 -0.00001 -0.00001 2.07494 R11 2.92541 0.00000 0.00000 0.00013 0.00013 2.92554 R12 2.07495 0.00000 0.00000 -0.00001 -0.00001 2.07494 R13 2.07082 0.00000 0.00000 0.00000 0.00000 2.07081 R14 2.92575 -0.00002 0.00000 -0.00021 -0.00021 2.92555 R15 2.07239 0.00000 0.00000 -0.00001 -0.00001 2.07237 R16 2.07236 0.00000 0.00000 0.00001 0.00001 2.07237 R17 2.07492 0.00000 0.00000 0.00003 0.00003 2.07494 R18 2.07081 0.00000 0.00000 0.00000 0.00000 2.07081 A1 1.94001 0.00000 0.00000 -0.00023 -0.00023 1.93978 A2 1.91699 0.00000 0.00000 0.00004 0.00004 1.91702 A3 1.92259 0.00000 0.00000 0.00000 0.00000 1.92259 A4 1.89813 0.00000 0.00000 -0.00003 -0.00003 1.89810 A5 1.93289 0.00001 0.00000 0.00035 0.00035 1.93324 A6 1.85099 -0.00001 0.00000 -0.00012 -0.00012 1.85087 A7 1.95999 0.00001 0.00000 0.00008 0.00008 1.96008 A8 1.90684 0.00000 0.00000 0.00008 0.00008 1.90692 A9 1.91705 0.00000 0.00000 -0.00007 -0.00007 1.91699 A10 1.91685 0.00000 0.00000 0.00014 0.00014 1.91699 A11 1.90703 0.00000 0.00000 -0.00011 -0.00011 1.90692 A12 1.85303 0.00000 0.00000 -0.00014 -0.00014 1.85289 A13 1.93956 0.00000 0.00000 0.00022 0.00022 1.93978 A14 1.92263 0.00000 0.00000 -0.00003 -0.00003 1.92259 A15 1.91705 0.00000 0.00000 -0.00003 -0.00003 1.91702 A16 1.93330 0.00000 0.00000 -0.00006 -0.00006 1.93324 A17 1.89804 0.00000 0.00000 0.00006 0.00006 1.89810 A18 1.85105 -0.00001 0.00000 -0.00018 -0.00018 1.85087 A19 1.93950 0.00000 0.00000 0.00028 0.00028 1.93978 A20 1.89809 0.00000 0.00000 0.00001 0.00001 1.89810 A21 1.93333 0.00000 0.00000 -0.00009 -0.00009 1.93324 A22 1.91707 0.00000 0.00000 -0.00005 -0.00005 1.91702 A23 1.92259 0.00000 0.00000 0.00000 0.00000 1.92259 A24 1.85104 -0.00001 0.00000 -0.00017 -0.00017 1.85087 A25 1.95999 0.00001 0.00000 0.00009 0.00009 1.96008 A26 1.91670 0.00000 0.00000 0.00028 0.00028 1.91699 A27 1.90705 0.00000 0.00000 -0.00014 -0.00014 1.90692 A28 1.90681 0.00000 0.00000 0.00011 0.00011 1.90692 A29 1.91719 0.00000 0.00000 -0.00021 -0.00021 1.91699 A30 1.85304 0.00000 0.00000 -0.00014 -0.00014 1.85289 A31 1.94007 0.00000 0.00000 -0.00029 -0.00029 1.93978 A32 1.89808 0.00000 0.00000 0.00002 0.00002 1.89810 A33 1.93286 0.00001 0.00000 0.00038 0.00038 1.93324 A34 1.91697 0.00000 0.00000 0.00006 0.00006 1.91702 A35 1.92263 0.00000 0.00000 -0.00004 -0.00004 1.92259 A36 1.85099 -0.00001 0.00000 -0.00012 -0.00012 1.85087 D1 0.53411 0.00000 0.00000 0.00012 0.00012 0.53423 D2 2.66536 0.00001 0.00000 0.00042 0.00042 2.66578 D3 -1.59183 0.00000 0.00000 0.00026 0.00026 -1.59158 D4 -1.56732 0.00000 0.00000 0.00028 0.00028 -1.56703 D5 0.56393 0.00000 0.00000 0.00058 0.00058 0.56451 D6 2.58992 0.00000 0.00000 0.00042 0.00042 2.59034 D7 2.68326 0.00001 0.00000 0.00041 0.00041 2.68367 D8 -1.46867 0.00001 0.00000 0.00070 0.00070 -1.46797 D9 0.55732 0.00001 0.00000 0.00054 0.00054 0.55786 D10 -1.10743 0.00000 0.00000 -0.00092 -0.00092 -1.10835 D11 1.00509 0.00000 0.00000 -0.00102 -0.00102 1.00407 D12 3.03245 0.00000 0.00000 -0.00093 -0.00093 3.03152 D13 1.00511 0.00000 0.00000 -0.00104 -0.00104 1.00407 D14 3.11763 0.00000 0.00000 -0.00114 -0.00114 3.11649 D15 -1.13819 0.00000 0.00000 -0.00105 -0.00105 -1.13925 D16 3.03253 0.00000 0.00000 -0.00100 -0.00100 3.03152 D17 -1.13814 0.00000 0.00000 -0.00110 -0.00110 -1.13924 D18 0.88922 0.00000 0.00000 -0.00102 -0.00102 0.88820 D19 0.53434 0.00000 0.00000 -0.00016 -0.00016 0.53417 D20 2.68372 0.00000 0.00000 -0.00011 -0.00011 2.68361 D21 -1.56673 0.00000 0.00000 -0.00037 -0.00037 -1.56709 D22 -1.59122 0.00000 0.00000 -0.00042 -0.00042 -1.59164 D23 0.55817 0.00000 0.00000 -0.00037 -0.00037 0.55780 D24 2.59091 -0.00001 0.00000 -0.00063 -0.00063 2.59028 D25 2.66598 0.00000 0.00000 -0.00027 -0.00027 2.66571 D26 -1.46782 0.00001 0.00000 -0.00021 -0.00021 -1.46803 D27 0.56492 0.00000 0.00000 -0.00047 -0.00047 0.56445 D28 -1.10951 0.00001 0.00000 0.00116 0.00116 -1.10834 D29 1.00279 0.00001 0.00000 0.00128 0.00128 1.00408 D30 3.03049 0.00000 0.00000 0.00103 0.00103 3.03152 D31 3.03043 0.00000 0.00000 0.00109 0.00109 3.03152 D32 -1.14045 0.00000 0.00000 0.00121 0.00121 -1.13924 D33 0.88725 0.00000 0.00000 0.00096 0.00096 0.88820 D34 1.00277 0.00001 0.00000 0.00131 0.00131 1.00408 D35 3.11507 0.00001 0.00000 0.00143 0.00143 3.11649 D36 -1.14042 0.00000 0.00000 0.00117 0.00117 -1.13924 D37 0.53612 0.00000 0.00000 -0.00189 -0.00189 0.53423 D38 -1.58930 0.00000 0.00000 -0.00228 -0.00228 -1.59158 D39 2.66796 0.00000 0.00000 -0.00219 -0.00219 2.66578 D40 -1.56499 0.00000 0.00000 -0.00204 -0.00204 -1.56703 D41 2.59277 -0.00001 0.00000 -0.00244 -0.00244 2.59034 D42 0.56685 0.00000 0.00000 -0.00234 -0.00234 0.56451 D43 2.68548 0.00000 0.00000 -0.00181 -0.00181 2.68367 D44 0.56006 0.00000 0.00000 -0.00220 -0.00220 0.55786 D45 -1.46586 0.00000 0.00000 -0.00211 -0.00211 -1.46797 D46 0.53233 0.00000 0.00000 0.00185 0.00185 0.53418 D47 -1.56906 0.00000 0.00000 0.00197 0.00197 -1.56709 D48 2.68151 0.00001 0.00000 0.00210 0.00210 2.68361 D49 2.66338 0.00001 0.00000 0.00234 0.00234 2.66572 D50 0.56199 0.00001 0.00000 0.00246 0.00246 0.56445 D51 -1.47062 0.00002 0.00000 0.00259 0.00259 -1.46803 D52 -1.59374 0.00000 0.00000 0.00211 0.00211 -1.59164 D53 2.58805 0.00000 0.00000 0.00223 0.00223 2.59028 D54 0.55544 0.00001 0.00000 0.00236 0.00236 0.55780 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003641 0.001800 NO RMS Displacement 0.000892 0.001200 YES Predicted change in Energy=-1.217408D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-141|Freq|RB3LYP|6-31G(d,p)|C6H12|SJP115|19- Feb-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||Cyclohexane boat opto||0,1|C,-3.1355493625,-1.4348438284 ,0.0088827719|C,-1.5874081768,-1.4365333554,-0.000520595|C,-0.99844509 56,-0.0048256497,-0.0076744763|C,-1.9228791132,0.9773010908,0.72453730 15|C,-3.2864765642,1.1038268114,0.0026751986|C,-3.6924970986,-0.204120 7682,-0.7194570875|H,0.0013213708,-0.0055086296,0.4409876289|H,-1.2210 558643,-1.9850806182,0.8755717519|H,-1.2211502588,-1.9828328488,-0.878 046804|H,-3.3063651299,-0.1974974352,-1.7472989258|H,-3.5018328413,-1. 428265181,1.0439631918|H,-2.0764534942,0.6190476508,1.7510400435|H,-1. 4505350442,1.9619883066,0.8146564561|H,-3.2467085601,1.9220569276,-0.7 264204607|H,-4.057374245,1.3814303583,0.7315684358|H,-4.7832207465,-0. 2648416198,-0.8058827234|H,-3.51690637,-2.3581088856,-0.4416598886|H,- 0.8668421656,0.3388148344,-1.0421938186||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-235.8868535|RMSD=1.619e-009|RMSF=1.752e-005|ZeroPoint=0.1704 571|Thermal=0.1764634|Dipole=-0.0000682,-0.0000457,0.0000071|DipoleDer iv=0.1038284,0.0178771,-0.0076279,0.0081957,0.090033,0.0407956,-0.0332 269,-0.0132336,0.1322716,0.0938988,-0.0208294,0.0028539,-0.0208352,0.1 111677,0.0019189,0.009274,0.0063067,0.15639,0.1014109,0.0092314,0.0348 496,0.018988,0.092556,-0.022846,-0.024643,-0.0258333,0.132119,0.090180 5,0.0125204,-0.0066191,0.0214257,0.1015348,-0.046842,0.0187765,0.00723 27,0.1343341,0.1148572,-0.0067729,-0.0285423,-0.0067399,0.120619,-0.01 88831,-0.0349926,-0.0232277,0.1259786,0.1116979,0.0127094,-0.0458176,0 .00369,0.0799201,0.0117429,0.0139665,0.0145547,0.1345571,-0.190886,-0. 0055886,-0.0629733,0.0039778,-0.0016308,-0.004455,-0.0825159,-0.014927 3,0.0225576,-0.0365777,0.0422302,-0.0532466,0.0247148,-0.0528963,0.070 6228,-0.0744134,0.1152398,-0.0898523,-0.0267872,0.0204969,0.0449452,0. 0380096,-0.0622136,-0.0762354,0.0781475,-0.1127435,-0.0903326,0.021996 4,-0.0019217,0.0897472,-0.0025796,-0.0227132,-0.0022646,0.0435934,-0.0 101032,-0.1569019,-0.0375856,0.0152265,0.0454572,0.0263634,0.0346708,- 0.006753,0.0723046,0.0298737,-0.1546603,-0.0176807,0.0138013,0.032209, 0.0144883,0.0165752,0.0845039,0.0074178,0.0448927,-0.1564364,-0.03558, -0.0711833,-0.0342475,-0.0778969,-0.1695758,-0.0532124,-0.019877,-0.03 5063,0.0352137,0.0124782,-0.0272359,-0.0077952,0.0145115,-0.1274539,0. 0852618,-0.0309469,0.1069773,-0.0643231,-0.1114285,0.065994,0.0759026, 0.0243136,-0.0037512,-0.0401142,0.0868997,-0.0697592,-0.0641789,-0.202 8741,-0.008905,-0.0615377,-0.0021386,-0.0025006,-0.011409,-0.0391785,- 0.0050585,0.0354542,-0.0298387,-0.0625356,-0.028232,-0.0720969,-0.1624 023,-0.0568487,-0.0453757,-0.0709427,0.0223429,0.0388903,-0.0051148,0. 0106743,-0.0163913,-0.0419389,0.0450174,0.0547898,0.0558145,-0.1545335 |Polar=63.0914736,-0.464977,63.4719882,1.5611945,1.0552404,57.1485512| PG=C01 [X(C6H12)]|NImag=0||0.45761836,0.04395314,0.54274876,-0.0192050 8,0.04661993,0.56456030,-0.17113955,0.00033003,0.00513487,0.45502287,0 .00296214,-0.07962361,-0.00143776,-0.05144033,0.49752975,0.00360758,0. 00103683,-0.07954791,-0.00175179,-0.00120202,0.59566593,-0.01577159,-0 .03088902,-0.00291454,-0.09178081,-0.03242557,0.00228137,0.56159081,-0 .00875225,0.00059590,-0.00189958,-0.02979790,-0.15903228,0.00282820,0. 00095701,0.43916482,-0.00286588,-0.00192864,-0.00092682,0.00057614,0.0 0515711,-0.07952236,0.03579396,-0.03588411,0.56419914,-0.00016013,-0.0 0036605,-0.00099226,0.01098558,-0.00398598,-0.00681027,-0.11694752,0.0 3849623,0.03188951,0.45576733,-0.00031764,0.00124507,-0.00058067,0.015 36022,-0.02668520,-0.01884882,0.03811276,-0.11996946,-0.03113182,0.060 74175,0.56641950,-0.00084901,-0.00028027,0.00295708,-0.00172731,-0.004 81475,-0.00075074,0.03091772,-0.03163314,-0.10832972,-0.01273282,-0.02 054819,0.54287959,0.00485612,0.00560761,0.00659280,-0.00002319,-0.0010 2028,-0.00009486,-0.02624217,0.00727718,-0.00604806,-0.14777197,0.0084 5738,-0.04033934,0.49113397,-0.00559405,-0.03150821,-0.00929988,-0.001 02248,0.00082085,-0.00006128,0.01842868,-0.00049129,0.00960184,0.00903 285,-0.08077488,0.00667746,-0.02734427,0.51360894,0.00649525,0.0123888 5,0.01024675,-0.00040265,-0.00026937,0.00018624,0.01402777,0.00121250, 0.01028032,-0.03831030,0.00340871,-0.10187063,-0.06665309,-0.04442869, 0.54347756,-0.09259737,0.02816077,-0.01660121,-0.01721650,0.02702390,- 0.01991464,0.00080631,-0.00071145,-0.00090495,-0.01200370,-0.02648589, -0.01310351,-0.08441606,-0.01782516,-0.01152512,0.59284556,0.02853517, -0.14454885,0.04118096,0.00764959,0.00150232,0.00087231,-0.00076373,0. 00028531,-0.00070336,-0.00806072,0.00231794,-0.00138297,-0.01724983,-0 .14397578,-0.03660713,0.00407550,0.42896912,-0.01740771,0.04051303,-0. 10809362,-0.00505620,0.00019297,-0.00069408,-0.00057298,-0.00067557,0. 00294754,-0.00629636,-0.01159169,-0.00641690,-0.00927989,-0.03978764,- 0.10183798,-0.02405237,-0.00415454,0.54299852,0.00065608,-0.00252608,- 0.00061603,-0.01010739,-0.00000122,-0.00400223,-0.26114917,0.00132633, -0.09909081,-0.01665575,0.00020228,-0.00920113,-0.00091307,0.00221642, 0.00342419,0.00092492,0.00021646,0.00067566,0.28306766,-0.00048640,-0. 00558310,-0.00096555,-0.02925232,-0.00072403,-0.01093674,0.00116923,-0 .04623108,0.00030304,0.02006147,-0.00092083,0.01123482,0.00230374,-0.0 0224548,-0.00396853,0.00014340,-0.00058489,0.00000958,-0.00140344,0.05 414981,0.00063427,0.00078086,0.00045875,0.00277026,0.00175459,0.000037 51,-0.10099609,0.00017804,-0.09645388,0.01671537,-0.00025203,0.0080314 4,0.00152348,-0.00233897,-0.00155055,-0.00000671,-0.00007501,-0.000647 66,0.10767226,-0.00096933,0.09999980,-0.01251911,0.01799870,-0.0257369 5,-0.07382573,0.04312557,-0.06890219,0.00211300,-0.00837282,0.01158285 ,-0.00041114,0.00028006,-0.00001897,-0.00006866,-0.00068974,-0.0002244 5,-0.00653921,-0.00195808,0.00061234,0.00113916,-0.00011783,0.00055578 ,0.08595885,0.00070692,0.00045945,-0.00008089,0.04245863,-0.11021537,0 .09957083,0.00745678,-0.01564889,0.02581957,-0.00095086,0.00040326,0.0 0120370,-0.00015072,0.00036365,0.00004440,0.00053624,0.00027986,-0.000 08046,0.00011801,0.00173796,-0.00013808,-0.04323525,0.11881006,0.00243 063,-0.00149097,0.00113384,-0.06917890,0.10060888,-0.21788536,0.001214 50,-0.00094311,0.00038586,-0.00009460,0.00013741,0.00052511,0.00011221 ,0.00003918,0.00004219,0.00019964,-0.00082294,0.00079135,0.00064897,0. 00019287,0.00126400,0.07402006,-0.11126707,0.23223526,-0.01333695,0.01 379575,0.02832204,-0.07459097,0.04259100,0.06567268,0.00515592,-0.0065 6176,-0.00991402,-0.00121215,-0.00166494,0.00015814,0.00000460,-0.0001 8228,-0.00004492,0.00004561,-0.00113941,0.00110057,-0.00034050,0.00034 939,-0.00003906,0.00380231,-0.00627847,-0.00917821,0.08335344,-0.00197 689,-0.00015445,0.00086282,0.04325803,-0.10893459,-0.10153683,0.010675 62,-0.01717626,-0.02381072,-0.00415679,-0.00505227,0.00058708,-0.00071 808,0.00029113,-0.00022510,0.00008939,-0.00005656,-0.00047631,-0.00054 260,-0.00046273,-0.00014771,-0.00562864,0.00871805,0.01307931,-0.04196 813,0.12082107,-0.00039681,0.00146723,0.00035850,0.06652092,-0.1021836 2,-0.21842739,-0.00043697,0.00278884,0.00110797,-0.00068723,0.00048808 ,0.00079195,0.00007686,0.00008781,0.00004123,0.00009217,-0.00013807,0. 00052102,-0.00001193,-0.00040864,-0.00008043,0.00854609,-0.01341092,-0 .02208377,-0.07451571,0.11072698,0.23283393,0.00444113,0.00066388,-0.0 1266742,0.00080566,-0.00059759,-0.00066266,-0.00059224,-0.00019173,0.0 0006782,0.00048493,-0.00014940,-0.00021219,0.00289893,0.00021504,-0.00 830751,-0.08497015,-0.00142167,0.08533497,0.00010177,-0.00000684,0.000 04779,0.00020108,-0.00007941,0.00022132,0.00019010,0.00008702,0.000297 94,0.08762141,-0.01007080,-0.00146564,0.02801194,-0.00099986,0.0012227 0,-0.00053696,0.00011770,0.00015699,-0.00030162,0.00057413,-0.00029586 ,0.00030915,0.01155709,-0.00365960,-0.02666307,-0.00135379,-0.04625726 ,0.00267391,-0.00003101,0.00005516,0.00008860,-0.00029431,-0.00003301, -0.00025421,0.00031846,-0.00013400,-0.00032299,0.00077264,0.05693189,0 .00539082,0.00196392,-0.01679156,0.00085746,-0.00016595,0.00059438,0.0 0033523,0.00000332,-0.00085958,0.00042635,-0.00043081,0.00024306,0.006 11293,-0.00026165,-0.01261604,0.08454362,0.00123724,-0.26782374,-0.000 12921,-0.00004748,0.00046022,0.00000185,-0.00007142,0.00030145,-0.0007 6666,0.00033131,-0.00003365,-0.09291908,-0.00353088,0.29163127,-0.0744 7357,-0.00060836,0.07711724,-0.01324280,0.00324412,0.03065801,-0.00004 232,0.00099563,-0.00003791,-0.00019745,-0.00015199,0.00059858,0.000449 02,-0.00065600,0.00043398,0.00438625,-0.00015457,-0.01275132,-0.000108 72,-0.00020031,-0.00003325,0.00157100,0.00008330,0.00000642,-0.0063131 2,-0.00085367,0.00020673,-0.00006503,0.00265799,-0.00133233,0.08390524 ,-0.00108232,-0.05021931,-0.00526144,0.00155551,-0.00110765,-0.0003463 0,-0.00014203,0.00023089,0.00029460,-0.00035094,-0.00030660,-0.0002143 1,-0.00061828,0.00159428,0.00041894,-0.00882880,-0.00115508,0.02842009 ,0.00001383,-0.00004505,-0.00006820,0.00044749,0.00076332,-0.00030636, 0.00088320,0.00068664,0.00012561,0.00230563,-0.00447753,0.00336769,-0. 00332382,0.05311479,0.07865773,-0.00493950,-0.27436010,-0.00145265,-0. 00028294,0.00097192,0.00008537,-0.00011142,0.00025255,0.00012637,-0.00 021842,-0.00079814,-0.00041729,-0.00094983,0.00057397,0.00475940,0.001 25761,-0.01703959,0.00008659,0.00014289,0.00001887,0.00023539,-0.00005 601,0.00180116,-0.00023576,0.00027133,0.00142320,-0.00205017,0.0030158 9,-0.00023545,-0.08326719,0.00232507,0.29917408,0.00001949,-0.00013923 ,-0.00025285,0.00060031,-0.00091596,-0.00075005,-0.00390632,-0.0066870 2,0.02102356,-0.05290483,-0.01474101,0.03500052,0.00148354,0.01226825, -0.02778426,-0.00001242,0.00078068,0.00021284,0.00039751,-0.00070291,- 0.00038645,0.00005458,0.00037447,-0.00018493,-0.00013170,-0.00015709,- 0.00015093,0.00002155,-0.00008471,-0.00000369,0.00001792,-0.00060894,0 .00000787,0.06191904,-0.00044708,-0.00046304,0.00017748,-0.00051128,0. 00142560,-0.00041201,0.00409330,0.00695567,-0.02231041,-0.01480196,-0. 07893267,0.07855748,0.00080334,-0.00224691,0.00255797,0.00006775,0.000 22226,-0.00031608,-0.00060681,0.00065080,0.00071867,0.00014342,0.00000 185,0.00039919,0.00005793,0.00029859,0.00030084,0.00006499,0.00002937, 0.00015480,-0.00044631,-0.00057320,-0.00048883,0.01152797,0.08327364,0 .00012858,0.00031110,-0.00085898,0.00017562,0.00086217,0.00059594,0.00 387817,0.00431255,-0.01686537,0.03336266,0.07835795,-0.26718075,0.0020 9284,0.00579335,-0.01260721,-0.00022273,0.00055836,0.00024443,0.000264 88,-0.00011183,0.00066946,0.00001407,-0.00083681,-0.00003381,-0.000064 36,0.00002996,0.00030355,0.00014136,-0.00006482,0.00016459,-0.00064089 ,-0.00028514,0.00077188,-0.03868990,-0.08530617,0.29096974,-0.00035543 ,0.00047861,0.00011541,-0.00284993,0.00209924,0.00300513,0.00965935,0. 02085968,0.00018266,-0.09594471,-0.10235820,-0.00653162,-0.01153189,-0 .02538903,-0.00348970,-0.00459408,0.00199993,-0.00089919,0.00093295,-0 .00042117,-0.00062627,0.00007364,0.00014019,-0.00008408,0.00043016,0.0 0132958,0.00012135,-0.00004346,-0.00010652,-0.00024701,0.00014287,0.00 004509,-0.00007103,-0.00251092,-0.00480707,-0.00007292,0.10514363,0.00 071060,0.00054047,0.00015464,0.00336627,-0.00074111,-0.00338181,-0.008 97288,-0.01827624,0.00044082,-0.10169810,-0.25810816,-0.01589189,0.002 69448,0.00430562,0.00144313,0.00072621,0.00059564,0.00057766,0.0003463 3,0.00049153,0.00058466,0.00002973,-0.00000673,0.00013519,-0.00049665, -0.00138830,-0.00000906,0.00001237,-0.00001167,-0.00001782,0.00003368, 0.00011479,-0.00000412,-0.00449269,-0.00985148,-0.00002206,0.10802653, 0.27992432,0.00050732,0.00067765,-0.00049498,0.00242679,-0.00130336,-0 .00111225,-0.00751473,-0.01532447,-0.00093020,-0.00554889,-0.01438757, -0.04977257,-0.00811800,-0.01446699,-0.00357008,-0.00354652,0.00093035 ,-0.00046830,-0.00008789,0.00066356,0.00061289,0.00007658,-0.00043481, -0.00002613,-0.00021743,-0.00085566,0.00017399,0.00005049,-0.00007250, -0.00008133,-0.00027022,-0.00010615,0.00036198,0.01348948,0.02839895,0 .00236216,0.00972711,0.01714086,0.05214148,-0.00066910,-0.00057513,-0. 00113845,0.00009471,-0.00014030,0.00000289,0.00074265,-0.00062969,-0.0 0133575,0.00016528,0.02092918,-0.02235673,-0.05012913,-0.00893228,0.01 102045,0.00040481,-0.00527772,0.00595284,-0.00008321,-0.00005781,0.000 36367,0.00005514,-0.00012452,0.00001680,0.00009376,0.00004597,0.000060 52,0.00105270,0.00040540,-0.00028545,-0.00012950,0.00019592,-0.0000930 3,-0.00465861,0.00130429,-0.00261479,0.00176342,0.00011941,0.00028777, 0.05247733,-0.00286700,-0.00369424,-0.00392050,-0.00069597,0.00029060, -0.00004201,-0.00008052,-0.00013217,0.00036340,-0.00137196,-0.00107515 ,0.00041917,-0.00781087,-0.18860315,0.12876827,-0.00029541,-0.02151093 ,0.01759861,0.00016606,0.00002561,-0.00019472,0.00016076,0.00005664,0. 00003337,0.00007876,0.00000686,-0.00003014,0.00066324,0.00135589,-0.00 006405,-0.00013396,0.00040535,-0.00007462,0.00006683,0.00083319,-0.000 51443,0.00004971,0.00156872,-0.00049689,0.01142230,0.20619093,-0.00110 121,-0.00261800,-0.00110094,-0.00030435,-0.00008063,-0.00004894,-0.000 01988,-0.00042797,-0.00007921,-0.00006355,0.00940411,-0.01225350,0.010 46355,0.12896994,-0.16318201,0.00022102,-0.01458719,0.01017418,-0.0000 8174,0.00014326,0.00010167,0.00005578,-0.00004463,-0.00000906,-0.00000 718,0.00005362,0.00003933,0.00013647,-0.00010975,0.00173141,-0.0001010 6,-0.00021018,0.00019206,-0.00356321,0.00037656,-0.00038266,-0.0001059 1,-0.00037937,0.00080318,-0.00651696,-0.13688097,0.17833674,-0.0002549 5,0.00032979,-0.00017835,-0.00003433,-0.00064384,-0.00003882,-0.004483 92,-0.00128141,-0.00406898,-0.02025813,0.00829188,0.01856959,-0.174192 05,0.04378586,0.12312297,0.00603316,-0.00381631,-0.00819308,-0.0010900 3,0.00144895,0.00077650,0.00006415,0.00009125,-0.00000462,0.00006891,0 .00015486,0.00003749,0.00050616,-0.00207397,-0.00148087,-0.00005332,0. 00031680,0.00001597,0.00169270,0.00039860,-0.00016751,-0.00063239,-0.0 0031346,-0.00026150,-0.00112714,-0.00009377,0.00128232,0.19170154,-0.0 0022735,0.00084162,-0.00137208,-0.00009277,0.00042084,0.00001868,0.001 00167,0.00011489,0.00045307,0.00330808,-0.00085010,-0.00124792,0.04267 193,-0.06462435,-0.03929780,0.01847236,-0.00693108,-0.02077436,0.00021 782,-0.00015271,-0.00022778,0.00005882,0.00003749,0.00006739,-0.000129 67,0.00004257,0.00000241,-0.00083397,-0.00432228,-0.00221194,-0.000120 30,-0.00016555,0.00083547,0.00013980,0.00071172,-0.00024106,0.00030206 ,-0.00020558,0.00008561,-0.01836170,0.00654346,0.01655190,-0.04646320, 0.06704997,-0.00040356,0.00013753,-0.00009068,-0.00018974,-0.00025079, -0.00004875,-0.00284533,-0.00001215,-0.00110711,-0.01337944,0.00580241 ,0.01020185,0.12309716,-0.03987382,-0.16315003,0.00863318,-0.00364943, -0.01222155,-0.00065372,0.00055719,0.00045898,0.00004681,-0.00002748,0 .00003917,-0.00001910,0.00006873,-0.00000890,-0.00101181,-0.00343021,- 0.00038423,0.00017758,-0.00034204,0.00023883,-0.00003547,0.00016434,0. 00172491,0.00022496,-0.00042063,-0.00003634,0.01579332,-0.00517409,-0. 01497963,-0.12891450,0.04655291,0.17825726,-0.01007943,-0.00084993,0.0 0050035,0.00087738,0.00184057,-0.00197849,0.00083202,0.00022208,0.0001 8517,0.00079383,-0.00151542,0.00018753,-0.00605052,0.00041067,0.000014 45,-0.30659088,-0.01475486,-0.01631448,-0.00000910,0.00000149,-0.00010 728,-0.00083238,0.00002401,0.00003983,0.00006345,0.00003406,0.00009258 ,-0.01195526,-0.00054017,0.00000051,0.00048087,-0.00009173,-0.00043350 ,-0.00004841,0.00001640,-0.00011018,-0.00035557,0.00007866,-0.00026065 ,-0.00027455,-0.00046206,-0.00030907,0.00166128,0.00016524,-0.00039118 ,0.33081308,0.02902279,0.00139238,-0.00007895,0.00056630,-0.00448379,0 .00405317,-0.00001365,-0.00064510,0.00004771,-0.00023768,-0.00478958,- 0.00104283,-0.02763273,-0.00122141,-0.00368513,-0.01542501,-0.04757280 ,0.00008000,-0.00002034,0.00013436,-0.00000586,0.00184944,-0.00012844, 0.00011314,0.00014547,0.00000155,-0.00012940,-0.00091059,-0.00030034,- 0.00006016,-0.00075481,0.00093551,-0.00016979,-0.00009932,-0.00000381, -0.00021870,-0.00139038,0.00019049,-0.00084236,0.00014629,-0.00058258, 0.00035844,0.00009011,0.00167532,0.00004400,0.01487785,0.05439291,-0.0 1697545,-0.00108048,-0.00088334,-0.00028617,0.00273393,-0.00109176,0.0 0081658,0.00020963,-0.00049537,-0.00050386,-0.00362856,-0.00047674,-0. 01648818,-0.00198000,-0.00351956,-0.01454235,0.00040892,-0.04965155,-0 .00000849,-0.00002625,0.00019739,-0.00086845,0.00012574,0.00017451,-0. 00037407,0.00023665,-0.00002610,0.03145525,0.00162185,0.00225668,0.000 08703,-0.00080959,0.00031476,-0.00004640,0.00007455,-0.00008040,-0.000 87894,0.00008168,-0.00047371,-0.00002686,-0.00027833,-0.00003866,-0.00 035027,0.00045357,0.00081066,0.01861133,0.00240138,0.05201749,-0.07672 716,-0.07500424,-0.03773817,-0.01241629,-0.02826632,-0.01168936,-0.005 73670,0.00215272,-0.00111484,-0.00023888,0.00062388,0.00026739,-0.0004 6378,0.00211797,-0.00235757,0.00395929,0.01157761,0.00690624,-0.000722 58,-0.00182347,0.00012269,-0.00051665,0.00042103,-0.00038071,0.0016510 3,-0.00032912,0.00042495,0.00015503,-0.00060411,-0.00000113,0.00356677 ,0.00910123,0.00416727,0.00004837,0.00001567,-0.00009277,0.00010671,-0 .00004629,-0.00002756,0.00029899,0.00087376,0.00026637,0.00004764,-0.0 0010821,0.00010336,0.00052869,-0.00025744,0.00057921,0.08657873,-0.074 84333,-0.23026475,-0.09196004,0.00094233,0.00156357,0.00047332,0.00010 868,0.00080882,-0.00019998,0.00069851,0.00057690,0.00062447,0.00204425 ,-0.00270414,0.00466410,-0.00833152,-0.02154046,-0.01284259,0.00001576 ,0.00002293,0.00001849,-0.00047023,-0.00029104,0.00014561,-0.00009179, 0.00122463,0.00052633,-0.00050852,0.00090237,0.00028816,0.00047803,0.0 0013703,-0.00055317,-0.00000867,0.00010908,-0.00010191,-0.00006816,0.0 0001855,0.00000175,-0.00035645,-0.00153940,-0.00081520,0.00011024,-0.0 0011351,-0.00013217,0.00051158,0.00089405,-0.00033480,0.07975054,0.250 22927,-0.03858020,-0.09367966,-0.09681691,0.00269981,0.00194090,0.0000 5866,0.00097434,0.00028566,0.00045691,-0.00007260,0.00002268,-0.000648 80,-0.00158452,0.00229580,-0.00152444,0.00612384,0.01546959,0.00800879 ,0.00006554,0.00010886,0.00006085,-0.00015210,0.00001940,-0.00007876,0 .00008297,0.00056617,0.00126581,0.00051827,-0.00062834,0.00067288,-0.0 1080551,-0.02689015,-0.01370423,0.00010007,0.00000850,0.00046217,-0.00 004671,-0.00009767,0.00019808,0.00008735,0.00079758,0.00045372,-0.0000 3788,0.00041249,0.00010150,0.00030284,-0.00079997,0.00060536,0.0403996 5,0.10017224,0.10040947,0.00049315,-0.00036027,0.00025862,-0.00115902, -0.00344915,0.01136771,-0.05424729,-0.00930082,0.02407951,-0.00349059, -0.00561491,0.02137315,0.00097631,-0.00084047,0.00056051,-0.00046552,- 0.00023804,0.00002811,0.00395945,0.00899484,-0.02898695,-0.00032002,-0 .00159160,0.00019566,0.00106609,0.00065647,-0.00027803,-0.00085433,-0. 00024415,-0.00050331,0.00010589,0.00018215,-0.00012132,-0.00208180,0.0 0312685,0.00261784,0.00056568,-0.00012419,-0.00071213,-0.00007755,0.00 033009,-0.00025140,0.00035072,-0.00000062,-0.00023252,0.00014552,0.000 04371,-0.00019990,-0.00011921,0.00001874,-0.00007516,0.05515253,0.0007 7435,-0.00029846,-0.00015043,-0.00167401,-0.01322860,0.02845143,-0.008 83403,-0.07071053,0.07378950,0.00306801,0.00679810,-0.02255706,-0.0008 7194,0.00107074,0.00023796,-0.00003850,-0.00003877,0.00063340,0.000292 20,-0.00031827,0.00029379,-0.00332710,-0.00530813,0.00013312,0.0002931 3,0.00126805,0.00011871,-0.00008508,0.00030282,-0.00048429,-0.00008865 ,0.00006737,0.00000038,0.00347955,-0.00244067,-0.00252248,-0.00079012, 0.00083913,0.00039201,-0.00011315,-0.00013963,0.00029606,-0.00033240,- 0.00007270,-0.00001429,0.00003156,0.00011127,-0.00020988,-0.00019521,- 0.00003389,-0.00000405,0.00841138,0.08213216,-0.00006726,0.00012058,0. 00025061,-0.00081209,-0.00125935,0.00101895,0.02497552,0.07509276,-0.2 7406068,0.00297192,0.00399722,-0.01713159,-0.00104861,-0.00001664,0.00 058027,-0.00015276,0.00020532,-0.00079087,0.00104508,0.00407829,-0.013 63931,0.00015553,-0.00033505,0.00142299,0.00004009,0.00023839,0.001799 75,-0.00044083,0.00019402,0.00076963,-0.00004590,-0.00011214,0.0000422 5,0.00201381,-0.00305584,-0.00025967,-0.00032325,-0.00033422,0.0003121 4,0.00078241,-0.00030964,0.00024232,-0.00010847,-0.00006055,0.00019404 ,-0.00002975,-0.00006468,0.00036034,0.00016496,0.00002540,0.00001892,- 0.02912040,-0.07840387,0.29886989||0.00000057,-0.00003692,0.00003744,0 .00002279,-0.00002631,-0.00000310,0.00003880,-0.00001728,-0.00003567,- 0.00002598,0.00002943,0.00003771,-0.00001604,0.00003192,0.00001179,-0. 00001346,0.00002306,-0.00004428,-0.00000127,0.00000040,0.00000812,-0.0 0000289,0.00001136,0.00001246,-0.00000388,0.00000050,-0.00000365,0.000 00226,0.00000393,0.00000140,0.00000455,0.00000292,0.00000078,-0.000006 66,-0.00001389,-0.00000304,0.00000207,0.00000255,-0.00000455,0.0000194 2,-0.00000531,-0.00001008,-0.00000172,0.00000021,-0.00000045,-0.000003 56,-0.00001211,0.00002002,-0.00000102,0.00000685,-0.00002016,-0.000013 97,-0.00000131,-0.00000476|||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 5 minutes 37.0 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 19 13:07:31 2016.