Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105902/Gau-1017.inp" -scrdir="/home/scan-user-1/run/105902/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1018. 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: ES64L-G09RevD.01 24-Apr-2013 13-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8808602.cx1b/rwf --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------------ [N(CH3)3(CH2CN)]+ NBO+MO ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.02151 1.84475 0. H 0.65801 2.35058 0.89486 H 2.11105 1.82648 0. H 0.65801 2.35058 -0.89486 C 1.02151 -0.29379 1.23749 H 0.66124 0.23589 2.11996 H 0.6492 -1.31787 1.23338 H 2.11102 -0.28854 1.21634 C -1.0068 0.45758 0. H -1.32697 1.00856 -0.88867 H -1.32697 1.00856 0.88867 C 1.02151 -0.29379 -1.23749 H 2.11102 -0.28854 -1.21634 H 0.6492 -1.31787 -1.23338 H 0.66124 0.23589 -2.11996 N 0.51901 0.41908 0. C -1.58109 -0.88462 0. N -2.01556 -1.95973 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.021510 1.844751 0.000000 2 1 0 0.658014 2.350582 0.894862 3 1 0 2.111055 1.826477 0.000000 4 1 0 0.658014 2.350582 -0.894862 5 6 0 1.021510 -0.293787 1.237488 6 1 0 0.661243 0.235885 2.119960 7 1 0 0.649197 -1.317867 1.233378 8 1 0 2.111018 -0.288538 1.216341 9 6 0 -1.006802 0.457581 0.000000 10 1 0 -1.326972 1.008560 -0.888674 11 1 0 -1.326972 1.008560 0.888674 12 6 0 1.021510 -0.293787 -1.237488 13 1 0 2.111018 -0.288538 -1.216341 14 1 0 0.649197 -1.317867 -1.233378 15 1 0 0.661243 0.235885 -2.119960 16 7 0 0.519006 0.419079 0.000000 17 6 0 -1.581086 -0.884621 0.000000 18 7 0 -2.015564 -1.959728 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090308 0.000000 3 H 1.089698 1.785159 0.000000 4 H 1.090308 1.789724 1.785159 0.000000 5 C 2.470773 2.691135 2.685890 3.416392 0.000000 6 H 2.685605 2.443935 3.020955 3.682541 1.090459 7 H 3.414966 3.684045 3.680374 4.241108 1.089667 8 H 2.686528 3.029773 2.439831 3.678771 1.089726 9 C 2.457293 2.675041 3.405130 2.675041 2.491983 10 H 2.646568 2.987004 3.644003 2.396087 3.425207 11 H 2.646568 2.396087 3.644003 2.987004 2.707978 12 C 2.470773 3.416392 2.685890 2.691135 2.474976 13 H 2.686528 3.678771 2.439831 3.029773 2.684834 14 H 3.414966 4.241108 3.680374 3.684045 2.700470 15 H 2.685605 3.682541 3.020955 2.443935 3.418011 16 N 1.511638 2.133262 2.124945 2.133262 1.513957 17 C 3.771336 4.034958 4.580607 4.034958 2.941763 18 N 4.868047 5.150492 5.600387 5.150492 3.678390 6 7 8 9 10 6 H 0.000000 7 H 1.788943 0.000000 8 H 1.787007 1.787940 0.000000 9 C 2.706613 2.723191 3.428845 0.000000 10 H 3.688076 3.717608 4.234776 1.093539 0.000000 11 H 2.462944 3.071861 3.689120 1.093539 1.777348 12 C 3.418011 2.700470 2.684834 2.491983 2.707978 13 H 3.675292 3.032748 2.432682 3.428845 3.689120 14 H 3.695831 2.466756 3.032748 2.723191 3.071861 15 H 4.239920 3.695831 3.675292 2.706613 2.462944 16 N 2.132609 2.134280 2.124785 1.526294 2.131869 17 C 3.282957 2.585166 3.932739 1.459900 2.106763 18 N 4.059587 3.005688 4.615305 2.619348 3.174056 11 12 13 14 15 11 H 0.000000 12 C 3.425207 0.000000 13 H 4.234776 1.089726 0.000000 14 H 3.717608 1.089667 1.787940 0.000000 15 H 3.688076 1.090459 1.787007 1.788943 0.000000 16 N 2.131869 1.513957 2.124785 2.134280 2.132609 17 C 2.106763 2.941763 3.932739 2.585166 3.282957 18 N 3.174056 3.678390 4.615305 3.005688 4.059587 16 17 18 16 N 0.000000 17 C 2.471845 0.000000 18 N 3.476028 1.159580 0.000000 Stoichiometry C5H11N2(1+) Framework group CS[SG(C3HN2),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.021510 1.844751 0.000000 2 1 0 0.658014 2.350582 0.894862 3 1 0 2.111055 1.826477 0.000000 4 1 0 0.658014 2.350582 -0.894862 5 6 0 1.021510 -0.293787 1.237488 6 1 0 0.661243 0.235885 2.119960 7 1 0 0.649197 -1.317867 1.233378 8 1 0 2.111018 -0.288538 1.216341 9 6 0 -1.006802 0.457581 0.000000 10 1 0 -1.326972 1.008560 -0.888674 11 1 0 -1.326972 1.008560 0.888674 12 6 0 1.021510 -0.293787 -1.237488 13 1 0 2.111018 -0.288538 -1.216341 14 1 0 0.649197 -1.317867 -1.233378 15 1 0 0.661243 0.235885 -2.119960 16 7 0 0.519006 0.419079 0.000000 17 6 0 -1.581086 -0.884621 0.000000 18 7 0 -2.015564 -1.959728 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765474 1.7564997 1.7397950 Standard basis: 6-31G(d,p) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 61 symmetry adapted cartesian basis functions of A" symmetry. There are 99 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9080088078 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+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= 160 RedAO= T EigKep= 1.55D-03 NBF= 99 61 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 99 61 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=124719753. 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) = -306.393769219 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.66835 -14.51514 -10.47139 -10.42986 -10.42457 Alpha occ. eigenvalues -- -10.42456 -10.40306 -1.21469 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94005 -0.93738 -0.83534 -0.74401 -0.72369 Alpha occ. eigenvalues -- -0.71780 -0.66917 -0.65222 -0.61722 -0.60854 Alpha occ. eigenvalues -- -0.60038 -0.59334 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18180 -0.14117 -0.12381 -0.08300 -0.07809 Alpha virt. eigenvalues -- -0.07109 -0.06115 -0.04149 -0.03693 -0.03557 Alpha virt. eigenvalues -- -0.02097 -0.02024 -0.01670 0.00408 0.01296 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03898 0.17186 0.27894 Alpha virt. eigenvalues -- 0.27954 0.28843 0.29390 0.34991 0.36061 Alpha virt. eigenvalues -- 0.39367 0.41892 0.44265 0.47140 0.49045 Alpha virt. eigenvalues -- 0.52001 0.52643 0.54753 0.57859 0.58816 Alpha virt. eigenvalues -- 0.60939 0.61922 0.63650 0.64203 0.66898 Alpha virt. eigenvalues -- 0.68195 0.68248 0.69543 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73282 0.74516 0.77622 0.77826 0.80147 Alpha virt. eigenvalues -- 0.81863 0.82388 0.99770 1.02748 1.09799 Alpha virt. eigenvalues -- 1.24648 1.25288 1.26095 1.26314 1.29061 Alpha virt. eigenvalues -- 1.30684 1.34490 1.37105 1.45169 1.52357 Alpha virt. eigenvalues -- 1.55036 1.60005 1.60935 1.61379 1.63365 Alpha virt. eigenvalues -- 1.65755 1.66704 1.68695 1.68957 1.76405 Alpha virt. eigenvalues -- 1.77186 1.81554 1.82005 1.82653 1.83827 Alpha virt. eigenvalues -- 1.86025 1.86808 1.89078 1.89092 1.90515 Alpha virt. eigenvalues -- 1.90883 1.92030 1.94662 1.97164 2.07533 Alpha virt. eigenvalues -- 2.10272 2.11244 2.16837 2.20412 2.21352 Alpha virt. eigenvalues -- 2.31454 2.38773 2.40794 2.43288 2.43651 Alpha virt. eigenvalues -- 2.45539 2.46557 2.47907 2.49430 2.53357 Alpha virt. eigenvalues -- 2.61619 2.65557 2.67045 2.67458 2.71155 Alpha virt. eigenvalues -- 2.71238 2.73176 2.76833 2.80024 2.94408 Alpha virt. eigenvalues -- 2.99819 3.03134 3.03353 3.15007 3.19426 Alpha virt. eigenvalues -- 3.20226 3.21978 3.22347 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31100 3.90479 3.97324 4.09729 4.30692 Alpha virt. eigenvalues -- 4.32286 4.33551 4.54451 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.66835 -14.51514 -10.47139 -10.42986 -10.42457 1 1 C 1S -0.00001 0.00000 -0.00008 0.99301 0.00000 2 2S -0.00004 -0.00001 -0.00014 0.04999 0.00000 3 2PX -0.00009 0.00000 0.00007 -0.00036 0.00000 4 2PY -0.00026 0.00000 0.00003 -0.00085 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00015 6 3S -0.00008 -0.00002 0.00035 -0.01614 0.00000 7 3PX -0.00003 -0.00001 -0.00039 0.00085 0.00000 8 3PY 0.00003 0.00001 0.00034 0.00136 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00159 10 4XX 0.00004 0.00001 0.00007 -0.00880 0.00000 11 4YY 0.00025 0.00000 -0.00008 -0.00893 0.00000 12 4ZZ 0.00001 0.00000 -0.00006 -0.00877 0.00000 13 4XY 0.00010 0.00000 0.00001 -0.00008 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00014 16 2 H 1S -0.00003 0.00000 -0.00001 -0.00001 -0.00014 17 2S -0.00004 0.00000 -0.00039 0.00250 -0.00071 18 3PX 0.00001 0.00000 0.00004 -0.00010 -0.00003 19 3PY 0.00005 0.00000 0.00001 0.00002 0.00004 20 3PZ 0.00001 0.00000 0.00002 0.00016 -0.00003 21 3 H 1S -0.00002 0.00000 0.00003 -0.00006 0.00000 22 2S -0.00003 0.00001 0.00016 0.00227 0.00000 23 3PX 0.00003 0.00000 0.00001 0.00017 0.00000 24 3PY 0.00005 0.00000 -0.00003 -0.00008 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 26 4 H 1S -0.00003 0.00000 -0.00001 -0.00001 0.00014 27 2S -0.00004 0.00000 -0.00039 0.00250 0.00071 28 3PX 0.00001 0.00000 0.00004 -0.00010 0.00003 29 3PY 0.00005 0.00000 0.00001 0.00002 -0.00004 30 3PZ -0.00001 0.00000 -0.00002 -0.00016 -0.00003 31 5 C 1S 0.00000 0.00000 -0.00020 -0.00098 0.70220 32 2S -0.00003 -0.00002 -0.00046 -0.00045 0.03555 33 2PX -0.00009 0.00000 0.00016 -0.00003 -0.00018 34 2PY 0.00013 0.00000 -0.00005 -0.00015 0.00030 35 2PZ -0.00021 0.00000 0.00000 0.00001 -0.00061 36 3S -0.00024 0.00011 0.00171 0.00150 -0.01216 37 3PX 0.00001 -0.00005 -0.00147 0.00033 -0.00001 38 3PY -0.00003 -0.00001 0.00031 0.00153 0.00001 39 3PZ 0.00008 -0.00002 -0.00020 -0.00015 0.00158 40 4XX 0.00004 -0.00001 -0.00003 -0.00014 -0.00615 41 4YY 0.00007 -0.00001 -0.00018 -0.00001 -0.00615 42 4ZZ 0.00018 -0.00001 -0.00011 -0.00011 -0.00632 43 4XY -0.00005 0.00000 -0.00005 0.00000 0.00001 44 4XZ 0.00008 0.00000 0.00007 -0.00001 -0.00003 45 4YZ -0.00012 0.00000 -0.00002 -0.00008 0.00004 46 6 H 1S -0.00002 -0.00001 -0.00020 -0.00016 -0.00008 47 2S -0.00005 -0.00001 -0.00043 -0.00049 0.00133 48 3PX 0.00001 0.00000 0.00008 -0.00004 -0.00007 49 3PY -0.00001 0.00000 -0.00001 -0.00008 0.00010 50 3PZ 0.00005 0.00000 0.00002 0.00002 0.00008 51 7 H 1S -0.00002 0.00000 -0.00014 0.00003 0.00005 52 2S -0.00001 -0.00004 -0.00035 0.00076 0.00213 53 3PX 0.00001 -0.00001 0.00011 0.00002 -0.00003 54 3PY -0.00003 -0.00001 -0.00002 0.00003 -0.00010 55 3PZ 0.00004 0.00000 0.00001 0.00001 -0.00009 56 8 H 1S -0.00002 0.00000 0.00004 -0.00014 0.00006 57 2S -0.00003 0.00001 0.00063 -0.00039 0.00208 58 3PX 0.00003 0.00000 -0.00003 -0.00001 0.00012 59 3PY -0.00002 0.00000 -0.00002 -0.00010 -0.00001 60 3PZ 0.00004 0.00000 0.00000 0.00000 -0.00009 61 9 C 1S -0.00002 0.00004 0.99318 0.00003 0.00000 62 2S -0.00010 -0.00007 0.05044 -0.00012 0.00000 63 2PX 0.00025 -0.00009 0.00059 -0.00008 0.00000 64 2PY 0.00000 -0.00024 -0.00054 -0.00011 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00020 66 3S 0.00040 -0.00145 -0.02388 -0.00166 0.00000 67 3PX 0.00001 0.00010 -0.00027 0.00164 0.00000 68 3PY -0.00022 0.00030 0.00400 0.00298 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00192 70 4XX 0.00027 0.00014 -0.00876 0.00003 0.00000 71 4YY 0.00001 0.00047 -0.00861 -0.00009 0.00000 72 4ZZ -0.00001 0.00006 -0.00849 -0.00006 0.00000 73 4XY 0.00000 0.00020 -0.00004 0.00005 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00011 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 76 10 H 1S -0.00003 0.00004 0.00017 -0.00008 0.00019 77 2S -0.00003 0.00008 0.00255 -0.00040 0.00084 78 3PX -0.00006 0.00000 0.00000 -0.00007 0.00003 79 3PY 0.00001 0.00000 -0.00001 -0.00011 -0.00006 80 3PZ -0.00001 0.00000 -0.00019 -0.00003 -0.00002 81 11 H 1S -0.00003 0.00004 0.00017 -0.00008 -0.00019 82 2S -0.00003 0.00008 0.00255 -0.00040 -0.00084 83 3PX -0.00006 0.00000 0.00000 -0.00007 -0.00003 84 3PY 0.00001 0.00000 -0.00001 -0.00011 0.00006 85 3PZ 0.00001 0.00000 0.00019 0.00003 -0.00002 86 12 C 1S 0.00000 0.00000 -0.00020 -0.00098 -0.70220 87 2S -0.00003 -0.00002 -0.00046 -0.00045 -0.03555 88 2PX -0.00009 0.00000 0.00016 -0.00003 0.00018 89 2PY 0.00013 0.00000 -0.00005 -0.00015 -0.00030 90 2PZ 0.00021 0.00000 0.00000 -0.00001 -0.00061 91 3S -0.00024 0.00011 0.00171 0.00150 0.01216 92 3PX 0.00001 -0.00005 -0.00147 0.00033 0.00001 93 3PY -0.00003 -0.00001 0.00031 0.00153 -0.00001 94 3PZ -0.00008 0.00002 0.00020 0.00015 0.00158 95 4XX 0.00004 -0.00001 -0.00003 -0.00014 0.00615 96 4YY 0.00007 -0.00001 -0.00018 -0.00001 0.00615 97 4ZZ 0.00018 -0.00001 -0.00011 -0.00011 0.00632 98 4XY -0.00005 0.00000 -0.00005 0.00000 -0.00001 99 4XZ -0.00008 0.00000 -0.00007 0.00001 -0.00003 100 4YZ 0.00012 0.00000 0.00002 0.00008 0.00004 101 13 H 1S -0.00002 0.00000 0.00004 -0.00014 -0.00006 102 2S -0.00003 0.00001 0.00063 -0.00039 -0.00208 103 3PX 0.00003 0.00000 -0.00003 -0.00001 -0.00012 104 3PY -0.00002 0.00000 -0.00002 -0.00010 0.00001 105 3PZ -0.00004 0.00000 0.00000 0.00000 -0.00009 106 14 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00005 107 2S -0.00001 -0.00004 -0.00035 0.00076 -0.00213 108 3PX 0.00001 -0.00001 0.00011 0.00002 0.00003 109 3PY -0.00003 -0.00001 -0.00002 0.00003 0.00010 110 3PZ -0.00004 0.00000 -0.00001 -0.00001 -0.00009 111 15 H 1S -0.00002 -0.00001 -0.00020 -0.00016 0.00008 112 2S -0.00005 -0.00001 -0.00043 -0.00049 -0.00133 113 3PX 0.00001 0.00000 0.00008 -0.00004 0.00007 114 3PY -0.00001 0.00000 -0.00001 -0.00008 -0.00010 115 3PZ -0.00005 0.00000 -0.00002 -0.00002 0.00008 116 16 N 1S 0.99273 0.00000 -0.00008 -0.00003 0.00000 117 2S 0.03465 0.00002 0.00001 0.00025 0.00000 118 2PX -0.00007 -0.00002 -0.00004 -0.00001 0.00000 119 2PY 0.00003 -0.00001 -0.00006 0.00003 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 121 3S 0.00345 0.00001 0.00236 0.00069 0.00000 122 3PX 0.00015 -0.00004 -0.00139 0.00020 0.00000 123 3PY -0.00011 0.00006 0.00044 0.00053 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00049 125 4XX -0.00835 0.00002 -0.00039 -0.00003 0.00000 126 4YY -0.00834 0.00000 -0.00006 -0.00037 0.00000 127 4ZZ -0.00833 0.00002 -0.00009 0.00003 0.00000 128 4XY 0.00000 0.00000 0.00007 -0.00015 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00020 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00029 131 17 C 1S 0.00001 0.00004 0.00223 -0.00010 0.00000 132 2S 0.00008 0.00017 -0.00025 -0.00022 0.00000 133 2PX -0.00001 0.00029 0.00000 0.00005 0.00000 134 2PY 0.00000 0.00072 -0.00021 -0.00005 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 136 3S -0.00029 -0.00193 0.00610 0.00155 0.00000 137 3PX -0.00027 0.00091 0.00316 0.00110 0.00000 138 3PY -0.00032 0.00218 0.00680 0.00346 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00026 140 4XX -0.00004 -0.00021 -0.00025 -0.00006 0.00000 141 4YY -0.00002 -0.00151 -0.00070 0.00000 0.00000 142 4ZZ 0.00001 0.00005 -0.00016 -0.00007 0.00000 143 4XY -0.00004 -0.00073 -0.00020 0.00004 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 145 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 146 18 N 1S 0.00000 0.99280 -0.00004 -0.00005 0.00000 147 2S 0.00001 0.03453 -0.00008 -0.00018 0.00000 148 2PX -0.00001 0.00091 0.00007 0.00000 0.00000 149 2PY 0.00001 0.00222 0.00018 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 151 3S -0.00020 0.00644 0.00411 0.00269 0.00000 152 3PX 0.00004 0.00040 0.00022 0.00034 0.00000 153 3PY -0.00005 0.00102 0.00083 0.00062 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00001 -0.00815 -0.00011 -0.00007 0.00000 156 4YY 0.00001 -0.00713 -0.00002 -0.00010 0.00000 157 4ZZ 0.00000 -0.00834 -0.00012 -0.00008 0.00000 158 4XY 0.00001 0.00056 0.00003 0.00001 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 160 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -10.42456 -10.40306 -1.21469 -1.07876 -0.97239 1 1 C 1S 0.00115 0.00000 -0.05781 0.01501 0.05122 2 2S -0.00051 -0.00027 0.10882 -0.02617 -0.10077 3 2PX -0.00005 0.00003 -0.02487 0.00157 -0.02120 4 2PY 0.00009 -0.00008 -0.06823 0.01378 0.03108 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00222 0.00164 0.03307 -0.02543 -0.07548 7 3PX 0.00050 -0.00091 0.00162 0.00717 -0.00365 8 3PY -0.00115 -0.00050 0.00410 0.00412 0.00136 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00023 -0.00005 -0.00457 0.00143 0.00469 11 4YY -0.00006 -0.00002 0.01009 -0.00146 -0.00245 12 4ZZ -0.00015 -0.00008 -0.00686 0.00181 0.00365 13 4XY -0.00002 0.00007 0.00697 -0.00117 0.00114 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 H 1S -0.00008 -0.00012 0.02302 -0.00576 -0.02437 17 2S 0.00008 -0.00017 0.00350 -0.00018 -0.00283 18 3PX -0.00002 0.00003 0.00074 -0.00044 -0.00151 19 3PY 0.00004 0.00000 -0.00226 0.00049 0.00163 20 3PZ -0.00005 0.00000 -0.00259 0.00064 0.00213 21 3 H 1S -0.00020 -0.00001 0.02278 -0.00786 -0.04156 22 2S -0.00059 0.00027 0.00344 -0.00435 -0.01074 23 3PX -0.00001 -0.00001 -0.00343 0.00098 0.00358 24 3PY 0.00006 0.00002 -0.00075 0.00001 0.00041 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00008 -0.00012 0.02302 -0.00576 -0.02437 27 2S 0.00008 -0.00017 0.00350 -0.00018 -0.00283 28 3PX -0.00002 0.00003 0.00074 -0.00044 -0.00151 29 3PY 0.00004 0.00000 -0.00226 0.00049 0.00163 30 3PZ 0.00005 0.00000 0.00259 -0.00064 -0.00213 31 5 C 1S 0.70209 0.00007 -0.05636 0.00878 0.04330 32 2S 0.03499 -0.00005 0.10611 -0.01549 -0.08445 33 2PX -0.00025 0.00012 -0.02434 -0.00224 -0.02235 34 2PY 0.00038 0.00005 0.03377 -0.00805 -0.01573 35 2PZ -0.00045 0.00003 -0.05814 0.00851 0.02463 36 3S -0.01001 0.00004 0.03183 -0.01355 -0.06449 37 3PX 0.00059 -0.00055 0.00253 0.00247 -0.00138 38 3PY -0.00086 -0.00002 -0.00243 0.00286 -0.00371 39 3PZ -0.00014 0.00007 0.00369 -0.00079 0.00310 40 4XX -0.00635 -0.00010 -0.00441 0.00154 0.00439 41 4YY -0.00637 -0.00001 -0.00244 0.00028 0.00182 42 4ZZ -0.00629 -0.00006 0.00592 -0.00047 -0.00115 43 4XY 0.00002 0.00002 -0.00341 0.00032 -0.00048 44 4XZ -0.00005 0.00001 0.00591 -0.00023 0.00109 45 4YZ 0.00006 -0.00003 -0.00842 0.00142 0.00301 46 6 H 1S 0.00000 0.00000 0.02246 -0.00346 -0.01959 47 2S 0.00216 -0.00025 0.00374 0.00090 -0.00210 48 3PX -0.00006 0.00006 0.00068 -0.00039 -0.00141 49 3PY 0.00008 0.00001 -0.00110 -0.00001 0.00086 50 3PZ 0.00006 0.00002 -0.00320 0.00046 0.00202 51 7 H 1S -0.00014 -0.00009 0.02242 -0.00042 -0.01849 52 2S 0.00141 0.00017 0.00234 0.00737 -0.00487 53 3PX -0.00008 -0.00003 0.00071 -0.00057 -0.00140 54 3PY -0.00008 0.00002 0.00323 -0.00022 -0.00226 55 3PZ 0.00001 -0.00003 -0.00066 -0.00007 0.00032 56 8 H 1S -0.00015 0.00008 0.02218 -0.00571 -0.03672 57 2S 0.00142 0.00029 0.00282 -0.00233 -0.01106 58 3PX 0.00011 -0.00004 -0.00332 0.00072 0.00312 59 3PY 0.00005 0.00000 0.00040 -0.00018 -0.00018 60 3PZ 0.00001 0.00000 -0.00063 0.00009 0.00027 61 9 C 1S 0.00003 -0.00263 -0.06597 -0.03523 -0.16940 62 2S -0.00059 -0.00059 0.12705 0.07260 0.33709 63 2PX -0.00007 0.00028 0.07212 -0.02389 -0.01232 64 2PY 0.00010 0.00047 -0.00852 -0.03677 -0.03629 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00254 0.01175 0.03936 -0.05289 0.32427 67 3PX 0.00068 -0.00231 -0.00415 0.02103 -0.00586 68 3PY -0.00111 -0.00525 0.00257 0.04118 -0.01972 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00009 -0.00036 0.01158 -0.00297 -0.00740 71 4YY -0.00019 -0.00081 -0.00575 0.00496 -0.00564 72 4ZZ -0.00017 -0.00025 -0.00730 -0.00260 -0.00990 73 4XY -0.00005 -0.00025 -0.00044 0.00305 0.00180 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 10 H 1S -0.00007 -0.00027 0.02710 0.01854 0.10422 77 2S 0.00005 0.00019 0.00298 -0.00054 0.01887 78 3PX -0.00002 0.00003 0.00190 0.00017 0.00264 79 3PY 0.00004 -0.00004 -0.00189 -0.00113 -0.00594 80 3PZ 0.00006 0.00006 0.00288 0.00148 0.00860 81 11 H 1S -0.00007 -0.00027 0.02710 0.01854 0.10422 82 2S 0.00005 0.00019 0.00298 -0.00054 0.01887 83 3PX -0.00002 0.00003 0.00190 0.00017 0.00264 84 3PY 0.00004 -0.00004 -0.00189 -0.00113 -0.00594 85 3PZ -0.00006 -0.00006 -0.00288 -0.00148 -0.00860 86 12 C 1S 0.70209 0.00007 -0.05636 0.00878 0.04330 87 2S 0.03499 -0.00005 0.10611 -0.01549 -0.08445 88 2PX -0.00025 0.00012 -0.02434 -0.00224 -0.02235 89 2PY 0.00038 0.00005 0.03377 -0.00805 -0.01573 90 2PZ 0.00045 -0.00003 0.05814 -0.00851 -0.02463 91 3S -0.01001 0.00004 0.03183 -0.01355 -0.06449 92 3PX 0.00059 -0.00055 0.00253 0.00247 -0.00138 93 3PY -0.00086 -0.00002 -0.00243 0.00286 -0.00371 94 3PZ 0.00014 -0.00007 -0.00369 0.00079 -0.00310 95 4XX -0.00635 -0.00010 -0.00441 0.00154 0.00439 96 4YY -0.00637 -0.00001 -0.00244 0.00028 0.00182 97 4ZZ -0.00629 -0.00006 0.00592 -0.00047 -0.00115 98 4XY 0.00002 0.00002 -0.00341 0.00032 -0.00048 99 4XZ 0.00005 -0.00001 -0.00591 0.00023 -0.00109 100 4YZ -0.00006 0.00003 0.00842 -0.00142 -0.00301 101 13 H 1S -0.00015 0.00008 0.02218 -0.00571 -0.03672 102 2S 0.00142 0.00029 0.00282 -0.00233 -0.01106 103 3PX 0.00011 -0.00004 -0.00332 0.00072 0.00312 104 3PY 0.00005 0.00000 0.00040 -0.00018 -0.00018 105 3PZ -0.00001 0.00000 0.00063 -0.00009 -0.00027 106 14 H 1S -0.00014 -0.00009 0.02242 -0.00042 -0.01849 107 2S 0.00141 0.00017 0.00234 0.00737 -0.00487 108 3PX -0.00008 -0.00003 0.00071 -0.00057 -0.00140 109 3PY -0.00008 0.00002 0.00323 -0.00022 -0.00226 110 3PZ -0.00001 0.00003 0.00066 0.00007 -0.00032 111 15 H 1S 0.00000 0.00000 0.02246 -0.00346 -0.01959 112 2S 0.00216 -0.00025 0.00374 0.00090 -0.00210 113 3PX -0.00006 0.00006 0.00068 -0.00039 -0.00141 114 3PY 0.00008 0.00001 -0.00110 -0.00001 0.00086 115 3PZ -0.00006 -0.00002 0.00320 -0.00046 -0.00202 116 16 N 1S -0.00004 0.00000 -0.18286 0.02050 0.01991 117 2S 0.00036 0.00000 0.37539 -0.04311 -0.04419 118 2PX 0.00001 0.00007 -0.00631 -0.02896 -0.19243 119 2PY -0.00002 0.00014 0.00202 -0.01078 -0.00878 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S 0.00083 -0.00115 0.43049 -0.05067 -0.06143 122 3PX 0.00027 0.00007 -0.00540 -0.01185 -0.09258 123 3PY -0.00038 -0.00084 0.00144 -0.00056 -0.00716 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX -0.00003 0.00005 -0.00409 0.00332 0.01378 126 4YY -0.00010 0.00000 -0.00521 -0.00025 -0.00575 127 4ZZ -0.00039 -0.00008 -0.00546 0.00006 -0.00523 128 4XY 0.00012 0.00000 0.00001 0.00027 -0.00009 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 C 1S -0.00015 0.99262 -0.02059 -0.15988 -0.02752 132 2S -0.00006 0.05019 0.03891 0.29496 0.06092 133 2PX -0.00013 0.00033 0.01442 -0.06613 0.08043 134 2PY -0.00008 0.00040 0.01529 -0.16912 0.19307 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S -0.00040 -0.00685 0.01474 0.09913 0.03920 137 3PX -0.00011 -0.00587 0.00850 0.07001 -0.01035 138 3PY -0.00065 -0.01297 0.01056 0.16017 -0.02292 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX -0.00009 -0.00989 -0.00020 -0.01541 0.00045 141 4YY -0.00004 -0.00853 0.00385 0.00911 0.00849 142 4ZZ -0.00010 -0.01018 -0.00225 -0.02066 -0.00110 143 4XY -0.00004 0.00081 0.00403 0.01331 0.00500 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00003 -0.00044 -0.00694 -0.17618 0.06183 147 2S 0.00007 0.00052 0.01251 0.34805 -0.12681 148 2PX 0.00004 -0.00012 0.00403 0.07600 -0.02268 149 2PY 0.00000 -0.00027 0.00693 0.18302 -0.05509 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S -0.00066 -0.01227 0.02072 0.45341 -0.14761 152 3PX -0.00025 -0.00139 0.00180 0.03753 -0.00850 153 3PY -0.00010 -0.00405 0.00533 0.09173 -0.01997 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00003 0.00036 -0.00051 -0.01452 0.00503 156 4YY 0.00009 0.00026 -0.00048 0.00549 -0.00139 157 4ZZ 0.00007 0.00034 -0.00079 -0.01910 0.00648 158 4XY -0.00003 0.00002 0.00029 0.01143 -0.00364 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.94005 -0.93738 -0.83534 -0.74401 -0.72369 1 1 C 1S -0.15536 0.00000 0.08276 0.01459 0.05019 2 2S 0.30535 0.00000 -0.16466 -0.02941 -0.09937 3 2PX -0.02591 0.00000 -0.06160 -0.12868 -0.00167 4 2PY -0.01946 0.00000 -0.09437 0.03296 -0.21309 5 2PZ 0.00000 0.04513 0.00000 0.00000 0.00000 6 3S 0.26050 0.00000 -0.19179 -0.04667 -0.17066 7 3PX -0.00467 0.00000 -0.00983 -0.04967 0.00644 8 3PY -0.00262 0.00000 -0.00874 0.01494 -0.05069 9 3PZ 0.00000 0.00629 0.00000 0.00000 0.00000 10 4XX -0.00714 0.00000 0.00167 0.00107 -0.00136 11 4YY -0.00506 0.00000 0.01382 -0.00339 0.01715 12 4ZZ -0.00867 0.00000 -0.00083 0.00446 -0.00704 13 4XY 0.00345 0.00000 0.00855 0.00570 0.00507 14 4XZ 0.00000 -0.00203 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00435 0.00000 0.00000 0.00000 16 2 H 1S 0.10354 0.01532 -0.07647 0.02054 -0.09492 17 2S 0.02386 0.00787 -0.02803 0.01706 -0.04559 18 3PX 0.00292 0.00041 -0.00281 -0.00209 -0.00224 19 3PY -0.00477 -0.00075 0.00188 -0.00055 0.00016 20 3PZ -0.00840 -0.00007 0.00494 -0.00045 0.00551 21 3 H 1S 0.09288 0.00000 -0.09314 -0.07607 -0.04182 22 2S 0.01918 0.00000 -0.03644 -0.03675 -0.01121 23 3PX -0.00971 0.00000 0.00647 0.00335 0.00362 24 3PY 0.00022 0.00000 -0.00085 0.00106 -0.00378 25 3PZ 0.00000 0.00107 0.00000 0.00000 0.00000 26 4 H 1S 0.10354 -0.01532 -0.07647 0.02054 -0.09492 27 2S 0.02386 -0.00787 -0.02803 0.01706 -0.04559 28 3PX 0.00292 -0.00041 -0.00281 -0.00209 -0.00224 29 3PY -0.00477 0.00075 0.00188 -0.00055 0.00016 30 3PZ 0.00840 -0.00007 -0.00494 0.00045 -0.00551 31 5 C 1S 0.08104 -0.13669 0.07684 -0.04018 -0.00249 32 2S -0.15873 0.26777 -0.15285 0.08055 0.00589 33 2PX 0.01060 -0.02067 -0.05329 -0.02287 0.12218 34 2PY 0.02400 0.03045 0.04271 -0.02932 0.09238 35 2PZ 0.03181 -0.00702 -0.07215 0.15146 0.00260 36 3S -0.13531 0.22921 -0.17524 0.12153 0.00522 37 3PX 0.00238 -0.00435 -0.00794 -0.01285 0.04575 38 3PY 0.00343 0.00451 0.00499 -0.00067 0.03476 39 3PZ 0.00418 -0.00187 -0.00725 0.03448 -0.00013 40 4XX 0.00407 -0.00660 0.00121 0.00121 0.00067 41 4YY 0.00686 -0.00527 0.00274 0.00137 -0.00106 42 4ZZ -0.00012 -0.00656 0.00942 -0.00961 0.00048 43 4XY -0.00059 -0.00238 -0.00411 -0.00178 -0.00121 44 4XZ -0.00233 0.00214 0.00664 -0.00323 -0.00661 45 4YZ -0.00037 -0.00301 -0.00689 0.00908 -0.00471 46 6 H 1S -0.03969 0.09743 -0.07028 0.09558 0.00576 47 2S -0.00513 0.02474 -0.02534 0.05103 0.00355 48 3PX -0.00124 0.00282 -0.00252 0.00129 0.00179 49 3PY 0.00273 -0.00412 0.00302 -0.00300 0.00114 50 3PZ 0.00376 -0.00764 0.00383 -0.00348 -0.00026 51 7 H 1S -0.06410 0.08155 -0.07064 0.05007 -0.06749 52 2S -0.01585 0.01512 -0.02310 0.02275 -0.03841 53 3PX -0.00200 0.00254 -0.00254 0.00135 0.00117 54 3PY -0.00526 0.00820 -0.00480 0.00340 -0.00238 55 3PZ 0.00052 0.00031 -0.00064 0.00228 0.00109 56 8 H 1S -0.04952 0.08235 -0.08487 0.02166 0.06652 57 2S -0.01082 0.01769 -0.03338 0.00376 0.03892 58 3PX 0.00513 -0.00859 0.00584 -0.00240 -0.00227 59 3PY 0.00075 0.00044 0.00027 -0.00079 0.00168 60 3PZ 0.00040 0.00044 -0.00061 0.00258 -0.00068 61 9 C 1S -0.01020 0.00000 0.04323 -0.01084 -0.03294 62 2S 0.02235 0.00000 -0.08731 0.02110 0.06389 63 2PX 0.00223 0.00000 0.17424 0.14967 -0.18439 64 2PY 0.05205 0.00000 0.04718 0.25452 0.17766 65 2PZ 0.00000 0.05032 0.00000 0.00000 0.00000 66 3S -0.00371 0.00000 -0.13755 -0.01224 0.12561 67 3PX 0.00373 0.00000 0.03184 0.05237 -0.04310 68 3PY 0.02107 0.00000 0.01990 0.09888 0.06559 69 3PZ 0.00000 0.00750 0.00000 0.00000 0.00000 70 4XX 0.00021 0.00000 0.01900 0.00794 -0.01152 71 4YY -0.00162 0.00000 -0.00731 -0.01540 -0.00399 72 4ZZ 0.00048 0.00000 -0.00240 0.00580 0.00969 73 4XY 0.00470 0.00000 -0.00424 -0.00516 0.00528 74 4XZ 0.00000 0.00470 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00007 0.00000 0.00000 0.00000 76 10 H 1S 0.01831 -0.01712 -0.04881 0.05686 0.10453 77 2S 0.00625 -0.00820 -0.01864 0.03508 0.05224 78 3PX 0.00057 -0.00062 0.00091 0.00370 -0.00051 79 3PY 0.00023 0.00079 0.00252 0.00221 -0.00111 80 3PZ 0.00123 -0.00010 -0.00289 0.00267 0.00585 81 11 H 1S 0.01831 0.01712 -0.04881 0.05686 0.10453 82 2S 0.00625 0.00820 -0.01864 0.03508 0.05224 83 3PX 0.00057 0.00062 0.00091 0.00370 -0.00051 84 3PY 0.00023 -0.00079 0.00252 0.00221 -0.00111 85 3PZ -0.00123 -0.00010 0.00289 -0.00267 -0.00585 86 12 C 1S 0.08104 0.13669 0.07684 -0.04018 -0.00249 87 2S -0.15873 -0.26777 -0.15285 0.08055 0.00589 88 2PX 0.01060 0.02067 -0.05329 -0.02287 0.12218 89 2PY 0.02400 -0.03045 0.04271 -0.02932 0.09238 90 2PZ -0.03181 -0.00702 0.07215 -0.15146 -0.00260 91 3S -0.13531 -0.22921 -0.17524 0.12153 0.00522 92 3PX 0.00238 0.00435 -0.00794 -0.01285 0.04575 93 3PY 0.00343 -0.00451 0.00499 -0.00067 0.03476 94 3PZ -0.00418 -0.00187 0.00725 -0.03448 0.00013 95 4XX 0.00407 0.00660 0.00121 0.00121 0.00067 96 4YY 0.00686 0.00527 0.00274 0.00137 -0.00106 97 4ZZ -0.00012 0.00656 0.00942 -0.00961 0.00048 98 4XY -0.00059 0.00238 -0.00411 -0.00178 -0.00121 99 4XZ 0.00233 0.00214 -0.00664 0.00323 0.00661 100 4YZ 0.00037 -0.00301 0.00689 -0.00908 0.00471 101 13 H 1S -0.04952 -0.08235 -0.08487 0.02166 0.06652 102 2S -0.01082 -0.01769 -0.03338 0.00376 0.03892 103 3PX 0.00513 0.00859 0.00584 -0.00240 -0.00227 104 3PY 0.00075 -0.00044 0.00027 -0.00079 0.00168 105 3PZ -0.00040 0.00044 0.00061 -0.00258 0.00068 106 14 H 1S -0.06410 -0.08155 -0.07064 0.05007 -0.06749 107 2S -0.01585 -0.01512 -0.02310 0.02275 -0.03841 108 3PX -0.00200 -0.00254 -0.00254 0.00135 0.00117 109 3PY -0.00526 -0.00820 -0.00480 0.00340 -0.00238 110 3PZ -0.00052 0.00031 0.00064 -0.00228 -0.00109 111 15 H 1S -0.03969 -0.09743 -0.07028 0.09558 0.00576 112 2S -0.00513 -0.02474 -0.02534 0.05103 0.00355 113 3PX -0.00124 -0.00282 -0.00252 0.00129 0.00179 114 3PY 0.00273 0.00412 0.00302 -0.00300 0.00114 115 3PZ -0.00376 -0.00764 -0.00383 0.00348 0.00026 116 16 N 1S 0.00323 0.00000 -0.09700 0.02516 -0.00694 117 2S -0.00699 0.00000 0.22261 -0.05716 0.01883 118 2PX -0.01334 0.00000 -0.10119 -0.23711 0.24317 119 2PY 0.23985 0.00000 0.01096 0.13120 0.18917 120 2PZ 0.00000 0.24204 0.00000 0.00000 0.00000 121 3S -0.00887 0.00000 0.35058 -0.10963 0.01978 122 3PX -0.00727 0.00000 -0.05797 -0.14384 0.16552 123 3PY 0.12147 0.00000 0.00830 0.09431 0.13179 124 3PZ 0.00000 0.12337 0.00000 0.00000 0.00000 125 4XX 0.00088 0.00000 -0.00237 0.00144 0.00224 126 4YY 0.00979 0.00000 -0.00749 -0.00038 -0.00389 127 4ZZ -0.01004 0.00000 -0.00718 0.00473 0.00167 128 4XY 0.00728 0.00000 -0.00129 -0.00820 -0.00527 129 4XZ 0.00000 0.00743 0.00000 0.00000 0.00000 130 4YZ 0.00000 -0.01108 0.00000 0.00000 0.00000 131 17 C 1S 0.00174 0.00000 0.03854 0.07553 0.01196 132 2S -0.00549 0.00000 -0.08042 -0.16142 -0.02324 133 2PX -0.01994 0.00000 -0.03327 -0.07208 -0.08737 134 2PY -0.01908 0.00000 -0.12428 -0.18490 -0.00001 135 2PZ 0.00000 0.01068 0.00000 0.00000 0.00000 136 3S -0.00608 0.00000 -0.06605 -0.15189 -0.04866 137 3PX 0.00712 0.00000 0.00452 -0.00938 -0.03750 138 3PY 0.02285 0.00000 -0.00151 -0.00848 0.01308 139 3PZ 0.00000 0.00558 0.00000 0.00000 0.00000 140 4XX -0.00125 0.00000 0.00301 0.00316 -0.00396 141 4YY 0.00121 0.00000 -0.00366 0.00052 0.00612 142 4ZZ -0.00040 0.00000 0.00205 0.00535 0.00156 143 4XY 0.00041 0.00000 -0.00043 -0.00221 -0.00226 144 4XZ 0.00000 0.00129 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00096 0.00000 0.00000 0.00000 146 18 N 1S -0.00973 0.00000 -0.02768 -0.04043 -0.01057 147 2S 0.01852 0.00000 0.05766 0.08317 0.02163 148 2PX 0.00026 0.00000 0.00934 0.00299 -0.03264 149 2PY 0.00907 0.00000 0.01325 0.00134 0.01360 150 2PZ 0.00000 0.00302 0.00000 0.00000 0.00000 151 3S 0.04023 0.00000 0.07497 0.12754 0.03893 152 3PX 0.00115 0.00000 0.00276 0.00597 -0.00749 153 3PY 0.00831 0.00000 0.00579 0.00323 0.00780 154 3PZ 0.00000 0.00024 0.00000 0.00000 0.00000 155 4XX -0.00142 0.00000 -0.00191 -0.00330 -0.00358 156 4YY -0.00008 0.00000 -0.00141 -0.00438 0.00130 157 4ZZ -0.00110 0.00000 -0.00258 -0.00365 -0.00075 158 4XY -0.00001 0.00000 0.00118 0.00003 -0.00299 159 4XZ 0.00000 0.00029 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00036 0.00000 0.00000 0.00000 16 17 18 19 20 O O O O O Eigenvalues -- -0.71780 -0.66917 -0.65222 -0.61722 -0.60854 1 1 C 1S 0.00000 -0.01156 0.00000 0.00362 0.00000 2 2S 0.00000 0.02123 0.00000 -0.01050 0.00000 3 2PX 0.00000 0.05302 0.00000 0.38045 0.00000 4 2PY 0.00000 0.15787 0.00000 0.00225 0.00000 5 2PZ 0.15581 0.00000 -0.22705 0.00000 0.17031 6 3S 0.00000 0.05011 0.00000 -0.00774 0.00000 7 3PX 0.00000 0.00026 0.00000 0.17507 0.00000 8 3PY 0.00000 0.05100 0.00000 -0.01793 0.00000 9 3PZ 0.05681 0.00000 -0.11229 0.00000 0.08911 10 4XX 0.00000 0.00409 0.00000 0.01714 0.00000 11 4YY 0.00000 -0.01034 0.00000 -0.00989 0.00000 12 4ZZ 0.00000 0.00374 0.00000 -0.00750 0.00000 13 4XY 0.00000 -0.00843 0.00000 -0.00476 0.00000 14 4XZ -0.00791 0.00000 0.00658 0.00000 -0.00440 15 4YZ -0.00274 0.00000 -0.00149 0.00000 0.01009 16 2 H 1S 0.06971 0.04472 -0.10582 -0.07801 0.09507 17 2S 0.04544 0.02490 -0.06158 -0.04537 0.07225 18 3PX 0.00064 0.00121 -0.00216 0.00517 0.00103 19 3PY -0.00282 0.00108 0.00351 0.00202 -0.00310 20 3PZ -0.00079 -0.00260 0.00139 0.00386 -0.00091 21 3 H 1S 0.00000 0.04271 0.00000 0.23413 0.00000 22 2S 0.00000 0.03582 0.00000 0.16623 0.00000 23 3PX 0.00000 -0.00173 0.00000 -0.00701 0.00000 24 3PY 0.00000 0.00203 0.00000 -0.00103 0.00000 25 3PZ 0.00213 0.00000 -0.00403 0.00000 0.00370 26 4 H 1S -0.06971 0.04472 0.10582 -0.07801 -0.09507 27 2S -0.04544 0.02490 0.06158 -0.04537 -0.07225 28 3PX -0.00064 0.00121 0.00216 0.00517 -0.00103 29 3PY 0.00282 0.00108 -0.00351 0.00202 0.00310 30 3PZ -0.00079 0.00260 0.00139 -0.00386 -0.00091 31 5 C 1S 0.04579 0.00957 -0.00379 0.00065 0.00517 32 2S -0.09083 -0.01737 0.00574 -0.00015 -0.01269 33 2PX -0.10787 0.02902 -0.07456 -0.11947 0.26097 34 2PY 0.13538 -0.10510 -0.14893 0.12067 0.00536 35 2PZ -0.09106 -0.18421 0.03955 0.06496 0.06982 36 3S -0.15527 -0.04284 0.02332 -0.00610 -0.01412 37 3PX -0.03309 0.02261 -0.05190 -0.05727 0.12052 38 3PY 0.03837 -0.05475 -0.06800 0.06322 0.01834 39 3PZ -0.01445 -0.07215 0.00808 0.04069 0.01935 40 4XX -0.00214 0.00019 -0.00048 -0.00388 0.01198 41 4YY 0.00269 -0.00298 0.00239 -0.00237 -0.00634 42 4ZZ 0.00740 0.00482 -0.00294 0.00665 -0.00500 43 4XY -0.00765 0.00386 0.00433 -0.00400 0.00266 44 4XZ 0.00592 0.00571 -0.00087 0.00085 -0.00573 45 4YZ -0.00801 -0.00456 0.00426 0.00269 0.00499 46 6 H 1S -0.02327 -0.12552 -0.00333 0.09290 -0.01305 47 2S -0.00061 -0.07146 -0.00122 0.05959 0.00335 48 3PX -0.00291 -0.00182 -0.00184 -0.00058 0.00363 49 3PY 0.00373 0.00162 -0.00266 -0.00019 0.00121 50 3PZ 0.00012 0.00399 0.00076 -0.00346 0.00160 51 7 H 1S -0.08601 0.03730 0.09903 -0.05051 -0.06021 52 2S -0.03864 0.02237 0.05588 -0.03538 -0.03001 53 3PX -0.00365 0.00153 0.00020 -0.00261 0.00299 54 3PY -0.00388 0.00056 0.00359 -0.00059 -0.00316 55 3PZ -0.00120 -0.00318 0.00034 0.00182 0.00113 56 8 H 1S -0.09515 0.00999 -0.03886 -0.07111 0.15758 57 2S -0.04538 0.00670 -0.01667 -0.04343 0.11206 58 3PX 0.00512 0.00012 0.00117 0.00238 -0.00458 59 3PY 0.00179 -0.00158 -0.00264 0.00270 0.00083 60 3PZ -0.00126 -0.00329 0.00070 0.00141 0.00091 61 9 C 1S 0.00000 -0.02963 0.00000 -0.01741 0.00000 62 2S 0.00000 0.05851 0.00000 0.02918 0.00000 63 2PX 0.00000 -0.04151 0.00000 0.03050 0.00000 64 2PY 0.00000 0.26466 0.00000 0.09181 0.00000 65 2PZ 0.24595 0.00000 0.31849 0.00000 0.21338 66 3S 0.00000 0.09094 0.00000 0.10812 0.00000 67 3PX 0.00000 -0.01052 0.00000 0.00567 0.00000 68 3PY 0.00000 0.12139 0.00000 -0.00865 0.00000 69 3PZ 0.10856 0.00000 0.16271 0.00000 0.09466 70 4XX 0.00000 -0.00493 0.00000 -0.00013 0.00000 71 4YY 0.00000 -0.01102 0.00000 -0.00882 0.00000 72 4ZZ 0.00000 0.01034 0.00000 0.00482 0.00000 73 4XY 0.00000 -0.01278 0.00000 -0.01055 0.00000 74 4XZ 0.00275 0.00000 -0.01024 0.00000 -0.01406 75 4YZ 0.00648 0.00000 0.00592 0.00000 0.00947 76 10 H 1S -0.10828 0.11434 -0.15186 0.04198 -0.11821 77 2S -0.06166 0.06354 -0.08885 0.03230 -0.09642 78 3PX -0.00301 0.00158 -0.00282 0.00125 -0.00232 79 3PY 0.00320 0.00098 0.00529 0.00023 0.00309 80 3PZ -0.00135 0.00613 -0.00201 0.00194 -0.00128 81 11 H 1S 0.10828 0.11434 0.15186 0.04198 0.11821 82 2S 0.06166 0.06354 0.08885 0.03230 0.09642 83 3PX 0.00301 0.00158 0.00282 0.00125 0.00232 84 3PY -0.00320 0.00098 -0.00529 0.00023 -0.00309 85 3PZ -0.00135 -0.00613 -0.00201 -0.00194 -0.00128 86 12 C 1S -0.04579 0.00957 0.00379 0.00065 -0.00517 87 2S 0.09083 -0.01737 -0.00574 -0.00015 0.01269 88 2PX 0.10787 0.02902 0.07456 -0.11947 -0.26097 89 2PY -0.13538 -0.10510 0.14893 0.12067 -0.00536 90 2PZ -0.09106 0.18421 0.03955 -0.06496 0.06982 91 3S 0.15527 -0.04284 -0.02332 -0.00610 0.01412 92 3PX 0.03309 0.02261 0.05190 -0.05727 -0.12052 93 3PY -0.03837 -0.05475 0.06800 0.06322 -0.01834 94 3PZ -0.01445 0.07215 0.00808 -0.04069 0.01935 95 4XX 0.00214 0.00019 0.00048 -0.00388 -0.01198 96 4YY -0.00269 -0.00298 -0.00239 -0.00237 0.00634 97 4ZZ -0.00740 0.00482 0.00294 0.00665 0.00500 98 4XY 0.00765 0.00386 -0.00433 -0.00400 -0.00266 99 4XZ 0.00592 -0.00571 -0.00087 -0.00085 -0.00573 100 4YZ -0.00801 0.00456 0.00426 -0.00269 0.00499 101 13 H 1S 0.09515 0.00999 0.03886 -0.07111 -0.15758 102 2S 0.04538 0.00670 0.01667 -0.04343 -0.11206 103 3PX -0.00512 0.00012 -0.00117 0.00238 0.00458 104 3PY -0.00179 -0.00158 0.00264 0.00270 -0.00083 105 3PZ -0.00126 0.00329 0.00070 -0.00141 0.00091 106 14 H 1S 0.08601 0.03730 -0.09903 -0.05051 0.06021 107 2S 0.03864 0.02237 -0.05588 -0.03538 0.03001 108 3PX 0.00365 0.00153 -0.00020 -0.00261 -0.00299 109 3PY 0.00388 0.00056 -0.00359 -0.00059 0.00316 110 3PZ -0.00120 0.00318 0.00034 -0.00182 0.00113 111 15 H 1S 0.02327 -0.12552 0.00333 0.09290 0.01305 112 2S 0.00061 -0.07146 0.00122 0.05959 -0.00335 113 3PX 0.00291 -0.00182 0.00184 -0.00058 -0.00363 114 3PY -0.00373 0.00162 0.00266 -0.00019 -0.00121 115 3PZ 0.00012 -0.00399 0.00076 0.00346 0.00160 116 16 N 1S 0.00000 0.00410 0.00000 0.00301 0.00000 117 2S 0.00000 -0.00927 0.00000 -0.00587 0.00000 118 2PX 0.00000 0.04000 0.00000 -0.04213 0.00000 119 2PY 0.00000 -0.24655 0.00000 -0.15514 0.00000 120 2PZ 0.28775 0.00000 -0.12739 0.00000 -0.22167 121 3S 0.00000 -0.01860 0.00000 -0.02277 0.00000 122 3PX 0.00000 0.03572 0.00000 -0.01437 0.00000 123 3PY 0.00000 -0.15418 0.00000 -0.08777 0.00000 124 3PZ 0.19433 0.00000 -0.08428 0.00000 -0.13179 125 4XX 0.00000 0.00354 0.00000 0.00517 0.00000 126 4YY 0.00000 0.00348 0.00000 -0.01452 0.00000 127 4ZZ 0.00000 -0.00556 0.00000 0.01058 0.00000 128 4XY 0.00000 -0.01287 0.00000 0.00746 0.00000 129 4XZ -0.00675 0.00000 -0.01654 0.00000 0.00137 130 4YZ 0.00561 0.00000 -0.00822 0.00000 0.01504 131 17 C 1S 0.00000 0.06420 0.00000 0.03731 0.00000 132 2S 0.00000 -0.14040 0.00000 -0.07649 0.00000 133 2PX 0.00000 -0.08285 0.00000 -0.02862 0.00000 134 2PY 0.00000 -0.12225 0.00000 -0.06183 0.00000 135 2PZ 0.05869 0.00000 0.12863 0.00000 0.07376 136 3S 0.00000 -0.14284 0.00000 -0.12558 0.00000 137 3PX 0.00000 -0.01737 0.00000 -0.03434 0.00000 138 3PY 0.00000 -0.01489 0.00000 -0.06525 0.00000 139 3PZ 0.01305 0.00000 0.05111 0.00000 0.02465 140 4XX 0.00000 0.00085 0.00000 0.00174 0.00000 141 4YY 0.00000 0.00421 0.00000 0.00229 0.00000 142 4ZZ 0.00000 0.00333 0.00000 0.00280 0.00000 143 4XY 0.00000 -0.00344 0.00000 -0.00023 0.00000 144 4XZ 0.00190 0.00000 0.00312 0.00000 -0.00031 145 4YZ 0.00529 0.00000 0.00590 0.00000 0.00486 146 18 N 1S 0.00000 -0.03337 0.00000 -0.02181 0.00000 147 2S 0.00000 0.06988 0.00000 0.04974 0.00000 148 2PX 0.00000 -0.01765 0.00000 -0.01346 0.00000 149 2PY 0.00000 -0.01379 0.00000 -0.02416 0.00000 150 2PZ 0.02173 0.00000 0.06826 0.00000 0.04043 151 3S 0.00000 0.11019 0.00000 0.03964 0.00000 152 3PX 0.00000 -0.00450 0.00000 -0.00683 0.00000 153 3PY 0.00000 -0.00398 0.00000 -0.01796 0.00000 154 3PZ 0.00957 0.00000 0.02892 0.00000 0.01815 155 4XX 0.00000 -0.00344 0.00000 -0.00099 0.00000 156 4YY 0.00000 -0.00374 0.00000 -0.00284 0.00000 157 4ZZ 0.00000 -0.00238 0.00000 -0.00033 0.00000 158 4XY 0.00000 -0.00248 0.00000 -0.00138 0.00000 159 4XZ 0.00116 0.00000 0.00331 0.00000 0.00152 160 4YZ 0.00305 0.00000 0.00705 0.00000 0.00441 21 22 23 24 25 O O O O O Eigenvalues -- -0.60038 -0.59334 -0.59177 -0.59113 -0.52554 1 1 C 1S -0.00043 0.00000 0.01366 0.00000 0.00422 2 2S 0.00017 0.00000 -0.03279 0.00000 -0.00798 3 2PX -0.18163 0.00000 -0.08649 0.00000 0.03695 4 2PY 0.07977 0.00000 0.25229 0.00000 0.02159 5 2PZ 0.00000 0.32860 0.00000 -0.06864 0.00000 6 3S 0.00209 0.00000 -0.04931 0.00000 -0.02585 7 3PX -0.08445 0.00000 -0.04732 0.00000 0.02282 8 3PY 0.03568 0.00000 0.09519 0.00000 0.01191 9 3PZ 0.00000 0.14763 0.00000 -0.02930 0.00000 10 4XX -0.01486 0.00000 -0.00333 0.00000 0.00368 11 4YY 0.00448 0.00000 -0.01000 0.00000 -0.00277 12 4ZZ 0.00996 0.00000 0.01480 0.00000 -0.00028 13 4XY -0.00580 0.00000 -0.00901 0.00000 -0.00034 14 4XZ 0.00000 -0.01138 0.00000 0.00285 0.00000 15 4YZ 0.00000 0.01816 0.00000 0.00104 0.00000 16 2 H 1S 0.06999 0.18161 0.08694 -0.02884 -0.00529 17 2S 0.06100 0.14619 0.08108 -0.01267 -0.00110 18 3PX -0.00258 0.00256 -0.00033 -0.00059 0.00032 19 3PY -0.00101 -0.00542 0.00130 0.00023 0.00038 20 3PZ -0.00265 -0.00184 -0.00336 0.00094 0.00021 21 3 H 1S -0.13143 0.00000 -0.06504 0.00000 0.02449 22 2S -0.11486 0.00000 -0.03145 0.00000 0.02443 23 3PX 0.00317 0.00000 0.00231 0.00000 -0.00038 24 3PY 0.00322 0.00000 0.00351 0.00000 0.00018 25 3PZ 0.00000 0.00536 0.00000 -0.00111 0.00000 26 4 H 1S 0.06999 -0.18161 0.08694 0.02884 -0.00529 27 2S 0.06100 -0.14619 0.08108 0.01267 -0.00110 28 3PX -0.00258 -0.00256 -0.00033 0.00059 0.00032 29 3PY -0.00101 0.00542 0.00130 -0.00023 0.00038 30 3PZ 0.00265 -0.00184 0.00336 0.00094 -0.00021 31 5 C 1S -0.00768 0.00611 -0.00307 0.00735 -0.00096 32 2S 0.01775 -0.01532 0.00866 -0.01725 0.00073 33 2PX -0.21806 -0.13684 0.13799 -0.07715 0.00152 34 2PY 0.08599 -0.17704 0.22568 0.17707 0.00204 35 2PZ -0.00848 0.09796 -0.01027 0.27380 -0.00441 36 3S 0.03210 -0.02085 0.00553 -0.02787 0.01551 37 3PX -0.09580 -0.06933 0.06657 -0.03766 0.00169 38 3PY 0.03214 -0.07685 0.10390 0.08714 -0.00612 39 3PZ 0.00736 0.03475 0.00254 0.11397 -0.00401 40 4XX -0.01592 -0.00705 0.00874 -0.00437 0.00101 41 4YY 0.00222 0.00932 -0.01631 -0.00392 -0.00103 42 4ZZ 0.01342 -0.00205 0.00739 0.00910 0.00023 43 4XY -0.00239 0.00659 -0.00832 -0.00584 -0.00034 44 4XZ 0.00000 -0.00346 0.00153 -0.01003 0.00098 45 4YZ -0.00130 0.00721 0.00083 0.01440 0.00048 46 6 H 1S 0.08101 0.02716 0.04263 0.21559 -0.00110 47 2S 0.06213 0.03484 0.03277 0.17647 0.00186 48 3PX -0.00286 -0.00209 0.00306 0.00158 0.00002 49 3PY -0.00001 -0.00263 0.00332 -0.00150 0.00015 50 3PZ -0.00393 0.00018 -0.00208 -0.00554 -0.00011 51 7 H 1S -0.00025 0.12951 -0.17510 -0.09580 -0.00348 52 2S -0.01057 0.09642 -0.14041 -0.06295 -0.02238 53 3PX -0.00352 -0.00030 -0.00001 -0.00294 0.00009 54 3PY 0.00150 0.00407 -0.00482 -0.00206 -0.00033 55 3PZ 0.00034 0.00135 0.00160 0.00455 0.00012 56 8 H 1S -0.14649 -0.09383 0.09644 -0.05842 0.00370 57 2S -0.13160 -0.06199 0.07429 -0.03821 0.00283 58 3PX 0.00364 0.00279 -0.00267 0.00189 0.00006 59 3PY 0.00044 -0.00302 0.00405 0.00293 0.00026 60 3PZ 0.00180 0.00161 -0.00067 0.00452 -0.00012 61 9 C 1S 0.02421 0.00000 -0.00674 0.00000 0.01439 62 2S -0.05663 0.00000 0.01346 0.00000 -0.02865 63 2PX -0.23403 0.00000 0.07300 0.00000 0.04527 64 2PY 0.05357 0.00000 -0.04223 0.00000 0.10841 65 2PZ 0.00000 -0.04796 0.00000 0.00138 0.00000 66 3S -0.08457 0.00000 0.04104 0.00000 -0.15705 67 3PX -0.09755 0.00000 0.03688 0.00000 0.03653 68 3PY 0.01716 0.00000 -0.02855 0.00000 0.10293 69 3PZ 0.00000 -0.02443 0.00000 0.00597 0.00000 70 4XX -0.01116 0.00000 0.00447 0.00000 0.00575 71 4YY 0.00355 0.00000 -0.00200 0.00000 0.00031 72 4ZZ 0.01003 0.00000 -0.00337 0.00000 0.00327 73 4XY 0.00023 0.00000 -0.00505 0.00000 -0.00011 74 4XZ 0.00000 -0.00231 0.00000 -0.00399 0.00000 75 4YZ 0.00000 -0.00134 0.00000 0.00136 0.00000 76 10 H 1S 0.04524 0.01721 -0.01692 -0.00837 0.01613 77 2S 0.05666 0.00174 -0.00873 -0.01482 0.01577 78 3PX -0.00211 -0.00037 0.00100 -0.00066 0.00083 79 3PY -0.00007 -0.00090 0.00037 0.00032 0.00133 80 3PZ 0.00147 0.00044 -0.00075 0.00050 0.00043 81 11 H 1S 0.04524 -0.01721 -0.01692 0.00837 0.01613 82 2S 0.05666 -0.00174 -0.00873 0.01482 0.01577 83 3PX -0.00211 0.00037 0.00100 0.00066 0.00083 84 3PY -0.00007 0.00090 0.00037 -0.00032 0.00133 85 3PZ -0.00147 0.00044 0.00075 0.00050 -0.00043 86 12 C 1S -0.00768 -0.00611 -0.00307 -0.00735 -0.00096 87 2S 0.01775 0.01532 0.00866 0.01725 0.00073 88 2PX -0.21806 0.13684 0.13799 0.07715 0.00152 89 2PY 0.08599 0.17704 0.22568 -0.17707 0.00204 90 2PZ 0.00848 0.09796 0.01027 0.27380 0.00441 91 3S 0.03210 0.02085 0.00553 0.02787 0.01551 92 3PX -0.09580 0.06933 0.06657 0.03766 0.00169 93 3PY 0.03214 0.07685 0.10390 -0.08714 -0.00612 94 3PZ -0.00736 0.03475 -0.00254 0.11397 0.00401 95 4XX -0.01592 0.00705 0.00874 0.00437 0.00101 96 4YY 0.00222 -0.00932 -0.01631 0.00392 -0.00103 97 4ZZ 0.01342 0.00205 0.00739 -0.00910 0.00023 98 4XY -0.00239 -0.00659 -0.00832 0.00584 -0.00034 99 4XZ 0.00000 -0.00346 -0.00153 -0.01003 -0.00098 100 4YZ 0.00130 0.00721 -0.00083 0.01440 -0.00048 101 13 H 1S -0.14649 0.09383 0.09644 0.05842 0.00370 102 2S -0.13160 0.06199 0.07429 0.03821 0.00283 103 3PX 0.00364 -0.00279 -0.00267 -0.00189 0.00006 104 3PY 0.00044 0.00302 0.00405 -0.00293 0.00026 105 3PZ -0.00180 0.00161 0.00067 0.00452 0.00012 106 14 H 1S -0.00025 -0.12951 -0.17510 0.09580 -0.00348 107 2S -0.01057 -0.09642 -0.14041 0.06295 -0.02238 108 3PX -0.00352 0.00030 -0.00001 0.00294 0.00009 109 3PY 0.00150 -0.00407 -0.00482 0.00206 -0.00033 110 3PZ -0.00034 0.00135 -0.00160 0.00455 -0.00012 111 15 H 1S 0.08101 -0.02716 0.04263 -0.21559 -0.00110 112 2S 0.06213 -0.03484 0.03277 -0.17647 0.00186 113 3PX -0.00286 0.00209 0.00306 -0.00158 0.00002 114 3PY -0.00001 0.00263 0.00332 0.00150 0.00015 115 3PZ 0.00393 0.00018 0.00208 -0.00554 0.00011 116 16 N 1S -0.00761 0.00000 0.00002 0.00000 -0.00262 117 2S 0.01853 0.00000 0.00094 0.00000 0.00710 118 2PX 0.25371 0.00000 -0.08790 0.00000 -0.04335 119 2PY -0.12061 0.00000 -0.23807 0.00000 -0.02776 120 2PZ 0.00000 -0.17738 0.00000 -0.17349 0.00000 121 3S 0.03633 0.00000 -0.00769 0.00000 0.01973 122 3PX 0.12589 0.00000 -0.04020 0.00000 -0.02970 123 3PY -0.06064 0.00000 -0.13109 0.00000 -0.00544 124 3PZ 0.00000 -0.09548 0.00000 -0.09556 0.00000 125 4XX -0.02180 0.00000 0.00667 0.00000 0.00116 126 4YY 0.00429 0.00000 -0.01498 0.00000 -0.00142 127 4ZZ 0.01628 0.00000 0.00876 0.00000 0.00092 128 4XY -0.00264 0.00000 -0.00849 0.00000 -0.00330 129 4XZ 0.00000 -0.00739 0.00000 -0.00621 0.00000 130 4YZ 0.00000 0.00835 0.00000 0.00957 0.00000 131 17 C 1S -0.00548 0.00000 0.00399 0.00000 -0.06918 132 2S 0.01035 0.00000 -0.00042 0.00000 0.14602 133 2PX -0.08278 0.00000 -0.01412 0.00000 -0.13323 134 2PY 0.03883 0.00000 0.00199 0.00000 -0.20784 135 2PZ 0.00000 0.00839 0.00000 -0.00661 0.00000 136 3S 0.02642 0.00000 -0.04827 0.00000 0.14752 137 3PX -0.03765 0.00000 -0.02364 0.00000 0.01878 138 3PY 0.00668 0.00000 -0.00443 0.00000 0.08728 139 3PZ 0.00000 0.00873 0.00000 -0.00670 0.00000 140 4XX -0.00295 0.00000 0.00144 0.00000 -0.00588 141 4YY 0.00074 0.00000 0.00075 0.00000 -0.02002 142 4ZZ 0.00075 0.00000 0.00018 0.00000 -0.00432 143 4XY -0.00324 0.00000 0.00350 0.00000 -0.00603 144 4XZ 0.00000 0.00069 0.00000 -0.00058 0.00000 145 4YZ 0.00000 -0.00190 0.00000 0.00073 0.00000 146 18 N 1S 0.00579 0.00000 -0.00886 0.00000 0.11721 147 2S -0.01113 0.00000 0.02019 0.00000 -0.25549 148 2PX -0.04829 0.00000 -0.02424 0.00000 0.14427 149 2PY 0.02956 0.00000 0.00104 0.00000 0.48643 150 2PZ 0.00000 0.01156 0.00000 -0.00706 0.00000 151 3S -0.03291 0.00000 0.02981 0.00000 -0.41567 152 3PX -0.02337 0.00000 -0.00969 0.00000 0.06673 153 3PY 0.00835 0.00000 0.00380 0.00000 0.25053 154 3PZ 0.00000 0.00638 0.00000 -0.00221 0.00000 155 4XX -0.00303 0.00000 -0.00175 0.00000 -0.00058 156 4YY 0.00480 0.00000 0.00017 0.00000 0.04105 157 4ZZ 0.00049 0.00000 -0.00025 0.00000 -0.00495 158 4XY -0.00376 0.00000 -0.00105 0.00000 0.01816 159 4XZ 0.00000 0.00074 0.00000 -0.00040 0.00000 160 4YZ 0.00000 0.00061 0.00000 -0.00034 0.00000 26 27 28 29 30 O O V V V Eigenvalues -- -0.50892 -0.50047 -0.18180 -0.14117 -0.12381 1 1 C 1S 0.00273 0.00000 -0.00423 0.00000 -0.04687 2 2S -0.00500 0.00000 0.01139 0.00000 0.08277 3 2PX -0.03071 0.00000 0.03107 0.00000 0.07472 4 2PY -0.00792 0.00000 0.13769 0.00000 0.11118 5 2PZ 0.00000 0.01176 0.00000 0.06686 0.00000 6 3S -0.00621 0.00000 0.07257 0.00000 0.69686 7 3PX -0.01764 0.00000 0.07303 0.00000 0.22646 8 3PY -0.01002 0.00000 0.30530 0.00000 0.34133 9 3PZ 0.00000 0.01366 0.00000 0.17284 0.00000 10 4XX -0.00309 0.00000 -0.00084 0.00000 -0.01227 11 4YY 0.00295 0.00000 0.00063 0.00000 0.00907 12 4ZZ 0.00197 0.00000 -0.00539 0.00000 -0.00891 13 4XY -0.00271 0.00000 0.00902 0.00000 -0.00145 14 4XZ 0.00000 0.00059 0.00000 0.00237 0.00000 15 4YZ 0.00000 -0.00127 0.00000 0.00093 0.00000 16 2 H 1S 0.00769 0.00211 -0.00834 0.00647 -0.00483 17 2S 0.01384 -0.01002 -0.15927 -0.15668 -0.33295 18 3PX -0.00094 0.00061 0.00375 0.00312 0.00382 19 3PY -0.00025 0.00015 0.00337 0.00162 0.00474 20 3PZ 0.00004 -0.00012 -0.00248 -0.00045 -0.00493 21 3 H 1S -0.02757 0.00000 0.01615 0.00000 -0.04489 22 2S -0.02618 0.00000 -0.03879 0.00000 -0.57622 23 3PX 0.00096 0.00000 -0.00132 0.00000 -0.00337 24 3PY -0.00024 0.00000 0.00601 0.00000 0.00568 25 3PZ 0.00000 0.00032 0.00000 0.00198 0.00000 26 4 H 1S 0.00769 -0.00211 -0.00834 -0.00647 -0.00483 27 2S 0.01384 0.01002 -0.15927 0.15668 -0.33295 28 3PX -0.00094 -0.00061 0.00375 -0.00312 0.00382 29 3PY -0.00025 -0.00015 0.00337 -0.00162 0.00474 30 3PZ -0.00004 -0.00012 0.00248 -0.00045 0.00493 31 5 C 1S 0.00416 0.00067 -0.01330 0.00415 -0.03663 32 2S -0.00798 -0.00305 0.03550 -0.03053 0.05895 33 2PX 0.00001 0.00490 0.01532 -0.00389 0.09281 34 2PY 0.05611 0.04272 -0.03863 0.02900 -0.03730 35 2PZ -0.00966 -0.00977 0.07584 0.02120 0.11715 36 3S -0.03343 0.00408 0.13304 0.10135 0.52775 37 3PX -0.00744 -0.01160 0.09367 -0.12353 0.20737 38 3PY 0.04613 0.03864 -0.06620 0.06251 -0.12441 39 3PZ -0.00729 -0.00717 0.17566 0.01648 0.33987 40 4XX -0.00124 -0.00005 -0.00335 0.00651 -0.01113 41 4YY -0.00101 -0.00105 -0.00344 -0.00317 -0.00583 42 4ZZ 0.00276 0.00114 0.00206 -0.00154 0.00203 43 4XY 0.00041 -0.00064 -0.00604 0.00148 0.00221 44 4XZ -0.00172 0.00059 0.00682 0.00218 0.00007 45 4YZ -0.00061 -0.00103 -0.00413 -0.00124 -0.00747 46 6 H 1S 0.01274 0.00332 -0.00509 -0.01252 -0.00483 47 2S 0.01344 -0.00535 -0.14742 -0.11974 -0.33178 48 3PX 0.00001 0.00072 0.00295 0.00103 0.00524 49 3PY 0.00068 0.00022 -0.00378 -0.00127 -0.00657 50 3PZ -0.00045 0.00005 0.00108 0.00122 0.00240 51 7 H 1S -0.02474 -0.02166 -0.00427 -0.01844 -0.00634 52 2S 0.01888 0.00872 -0.05450 -0.02984 -0.23413 53 3PX -0.00252 -0.00144 0.00429 -0.00381 0.00244 54 3PY -0.00074 -0.00050 0.00179 -0.00106 0.00112 55 3PZ -0.00125 -0.00025 0.00402 0.00021 0.00498 56 8 H 1S -0.00697 0.00266 0.00263 0.02235 -0.03079 57 2S -0.00339 0.00928 -0.09846 0.12857 -0.49118 58 3PX 0.00028 -0.00023 -0.00139 0.00064 -0.00378 59 3PY 0.00087 0.00065 -0.00297 0.00131 -0.00249 60 3PZ -0.00008 -0.00013 0.00434 0.00078 0.00601 61 9 C 1S -0.00551 0.00000 0.01212 0.00000 -0.08627 62 2S 0.00939 0.00000 -0.01296 0.00000 0.17546 63 2PX -0.03315 0.00000 -0.22678 0.00000 0.03721 64 2PY 0.05330 0.00000 0.04252 0.00000 0.01218 65 2PZ 0.00000 -0.12705 0.00000 0.09870 0.00000 66 3S 0.01169 0.00000 -0.08186 0.00000 0.83999 67 3PX 0.01658 0.00000 -0.57386 0.00000 0.12593 68 3PY 0.05342 0.00000 0.08337 0.00000 0.24041 69 3PZ 0.00000 -0.07393 0.00000 0.43662 0.00000 70 4XX -0.01790 0.00000 0.03410 0.00000 -0.02002 71 4YY 0.01045 0.00000 -0.02137 0.00000 0.00308 72 4ZZ 0.00689 0.00000 -0.01468 0.00000 -0.00174 73 4XY -0.01083 0.00000 0.01576 0.00000 -0.01351 74 4XZ 0.00000 0.00015 0.00000 -0.00147 0.00000 75 4YZ 0.00000 -0.02111 0.00000 -0.04807 0.00000 76 10 H 1S 0.04578 0.09274 -0.04317 0.12906 0.01381 77 2S 0.04270 0.08985 -0.24755 0.58491 -0.43425 78 3PX 0.00056 0.00239 -0.00742 0.00407 -0.00096 79 3PY 0.00092 -0.00015 -0.00280 0.00740 -0.00174 80 3PZ 0.00121 0.00054 0.00362 -0.00035 0.00452 81 11 H 1S 0.04578 -0.09274 -0.04317 -0.12906 0.01381 82 2S 0.04270 -0.08985 -0.24755 -0.58491 -0.43425 83 3PX 0.00056 -0.00239 -0.00742 -0.00407 -0.00096 84 3PY 0.00092 0.00015 -0.00280 -0.00740 -0.00174 85 3PZ -0.00121 0.00054 -0.00362 -0.00035 -0.00452 86 12 C 1S 0.00416 -0.00067 -0.01330 -0.00415 -0.03663 87 2S -0.00798 0.00305 0.03550 0.03053 0.05895 88 2PX 0.00001 -0.00490 0.01532 0.00389 0.09281 89 2PY 0.05611 -0.04272 -0.03863 -0.02900 -0.03730 90 2PZ 0.00966 -0.00977 -0.07584 0.02120 -0.11715 91 3S -0.03343 -0.00408 0.13304 -0.10135 0.52775 92 3PX -0.00744 0.01160 0.09367 0.12353 0.20737 93 3PY 0.04613 -0.03864 -0.06620 -0.06251 -0.12441 94 3PZ 0.00729 -0.00717 -0.17566 0.01648 -0.33987 95 4XX -0.00124 0.00005 -0.00335 -0.00651 -0.01113 96 4YY -0.00101 0.00105 -0.00344 0.00317 -0.00583 97 4ZZ 0.00276 -0.00114 0.00206 0.00154 0.00203 98 4XY 0.00041 0.00064 -0.00604 -0.00148 0.00221 99 4XZ 0.00172 0.00059 -0.00682 0.00218 -0.00007 100 4YZ 0.00061 -0.00103 0.00413 -0.00124 0.00747 101 13 H 1S -0.00697 -0.00266 0.00263 -0.02235 -0.03079 102 2S -0.00339 -0.00928 -0.09846 -0.12857 -0.49118 103 3PX 0.00028 0.00023 -0.00139 -0.00064 -0.00378 104 3PY 0.00087 -0.00065 -0.00297 -0.00131 -0.00249 105 3PZ 0.00008 -0.00013 -0.00434 0.00078 -0.00601 106 14 H 1S -0.02474 0.02166 -0.00427 0.01844 -0.00634 107 2S 0.01888 -0.00872 -0.05450 0.02984 -0.23413 108 3PX -0.00252 0.00144 0.00429 0.00381 0.00244 109 3PY -0.00074 0.00050 0.00179 0.00106 0.00112 110 3PZ 0.00125 -0.00025 -0.00402 0.00021 -0.00498 111 15 H 1S 0.01274 -0.00332 -0.00509 0.01252 -0.00483 112 2S 0.01344 0.00535 -0.14742 0.11974 -0.33178 113 3PX 0.00001 -0.00072 0.00295 -0.00103 0.00524 114 3PY 0.00068 -0.00022 -0.00378 0.00127 -0.00657 115 3PZ 0.00045 0.00005 -0.00108 0.00122 -0.00240 116 16 N 1S 0.01506 0.00000 -0.08553 0.00000 -0.01828 117 2S -0.03474 0.00000 0.16015 0.00000 0.02818 118 2PX 0.12868 0.00000 -0.17901 0.00000 0.20980 119 2PY -0.00948 0.00000 0.00379 0.00000 -0.00523 120 2PZ 0.00000 0.02298 0.00000 -0.02447 0.00000 121 3S -0.09657 0.00000 1.02028 0.00000 0.31891 122 3PX 0.09556 0.00000 -0.29462 0.00000 0.38409 123 3PY -0.02391 0.00000 0.06685 0.00000 -0.08358 124 3PZ 0.00000 -0.01182 0.00000 -0.20675 0.00000 125 4XX -0.00046 0.00000 -0.01871 0.00000 0.01134 126 4YY 0.00066 0.00000 -0.01143 0.00000 -0.00763 127 4ZZ 0.00222 0.00000 -0.00618 0.00000 -0.01044 128 4XY 0.00084 0.00000 -0.00718 0.00000 0.00514 129 4XZ 0.00000 0.00536 0.00000 -0.00490 0.00000 130 4YZ 0.00000 -0.00065 0.00000 -0.00056 0.00000 131 17 C 1S -0.00259 0.00000 -0.00150 0.00000 0.01723 132 2S -0.00105 0.00000 0.01474 0.00000 -0.00064 133 2PX 0.36422 0.00000 -0.25253 0.00000 0.16057 134 2PY -0.18714 0.00000 0.10583 0.00000 -0.11426 135 2PZ 0.00000 0.39292 0.00000 0.40374 0.00000 136 3S 0.02701 0.00000 -0.11126 0.00000 -0.41492 137 3PX 0.22172 0.00000 -0.23720 0.00000 0.33781 138 3PY -0.06940 0.00000 0.10586 0.00000 0.17948 139 3PZ 0.00000 0.23334 0.00000 0.44500 0.00000 140 4XX -0.01242 0.00000 -0.02441 0.00000 0.00681 141 4YY 0.01121 0.00000 0.02663 0.00000 0.00288 142 4ZZ -0.00059 0.00000 -0.00323 0.00000 -0.00502 143 4XY -0.01682 0.00000 -0.02894 0.00000 0.02159 144 4XZ 0.00000 -0.00761 0.00000 0.02126 0.00000 145 4YZ 0.00000 -0.02443 0.00000 0.03710 0.00000 146 18 N 1S 0.01235 0.00000 -0.00227 0.00000 -0.02004 147 2S -0.02966 0.00000 0.00237 0.00000 0.03521 148 2PX 0.42868 0.00000 0.35535 0.00000 -0.12523 149 2PY -0.11392 0.00000 -0.13249 0.00000 0.11285 150 2PZ 0.00000 0.45598 0.00000 -0.42967 0.00000 151 3S -0.03702 0.00000 0.05105 0.00000 0.40830 152 3PX 0.22935 0.00000 0.35321 0.00000 -0.13445 153 3PY -0.06055 0.00000 -0.11403 0.00000 0.24569 154 3PZ 0.00000 0.24520 0.00000 -0.47528 0.00000 155 4XX 0.02081 0.00000 0.00003 0.00000 -0.00437 156 4YY -0.01713 0.00000 -0.00006 0.00000 0.00029 157 4ZZ -0.00158 0.00000 -0.00152 0.00000 -0.00503 158 4XY 0.02617 0.00000 0.00090 0.00000 0.00591 159 4XZ 0.00000 0.01344 0.00000 0.00129 0.00000 160 4YZ 0.00000 0.03099 0.00000 0.00356 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- -0.08300 -0.07809 -0.07109 -0.06115 -0.04149 1 1 C 1S 0.03966 0.00000 -0.11084 0.03491 0.01608 2 2S -0.04716 0.00000 0.19192 -0.05137 -0.01886 3 2PX 0.15407 0.00000 -0.12556 -0.11173 -0.16487 4 2PY -0.01188 0.00000 -0.23434 0.18938 -0.06575 5 2PZ 0.00000 -0.19563 0.00000 0.00000 0.00000 6 3S -0.61882 0.00000 1.41171 -0.43834 -0.30126 7 3PX 0.40470 0.00000 -0.30739 -0.34363 -0.37555 8 3PY 0.01389 0.00000 -0.53176 0.55327 -0.19863 9 3PZ 0.00000 -0.48872 0.00000 0.00000 0.00000 10 4XX -0.01020 0.00000 0.00131 0.00036 0.00901 11 4YY 0.01515 0.00000 -0.02037 0.01708 -0.00157 12 4ZZ 0.00214 0.00000 -0.00313 -0.01247 0.00103 13 4XY -0.00126 0.00000 -0.00672 0.00635 -0.00947 14 4XZ 0.00000 0.00010 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.01755 0.00000 0.00000 0.00000 16 2 H 1S 0.02863 0.05850 -0.00948 -0.01810 0.01691 17 2S 0.48253 0.61939 -0.43753 -0.24549 0.06020 18 3PX 0.00221 -0.00256 -0.00408 0.00016 -0.00301 19 3PY 0.00186 0.00248 -0.00840 0.00861 -0.00135 20 3PZ 0.00288 0.00169 -0.00235 -0.00578 -0.00065 21 3 H 1S -0.03601 0.00000 0.01540 0.01319 0.01414 22 2S -0.31778 0.00000 -0.19917 0.66134 0.60579 23 3PX -0.00163 0.00000 -0.00329 0.00300 0.00505 24 3PY 0.00296 0.00000 -0.00804 0.00157 -0.00830 25 3PZ 0.00000 -0.00378 0.00000 0.00000 0.00000 26 4 H 1S 0.02863 -0.05850 -0.00948 -0.01810 0.01691 27 2S 0.48253 -0.61939 -0.43753 -0.24549 0.06020 28 3PX 0.00221 0.00256 -0.00408 0.00016 -0.00301 29 3PY 0.00186 -0.00248 -0.00840 0.00861 -0.00135 30 3PZ -0.00288 0.00169 0.00235 0.00578 0.00065 31 5 C 1S 0.07119 -0.04918 0.00643 0.03986 0.05595 32 2S -0.10996 0.08239 -0.01107 -0.05118 -0.07811 33 2PX 0.15637 -0.03127 -0.05712 -0.10233 -0.06351 34 2PY -0.14997 0.05232 -0.14488 0.04546 -0.07509 35 2PZ 0.10215 -0.25851 0.05901 0.14961 -0.00957 36 3S -0.88085 0.52700 -0.05067 -0.64971 -0.89673 37 3PX 0.37153 -0.12240 -0.18855 -0.37396 0.01254 38 3PY -0.36645 0.09740 -0.36848 0.05039 -0.19730 39 3PZ 0.23482 -0.60269 0.17062 0.48914 -0.03810 40 4XX -0.00539 -0.00014 0.00900 0.00803 -0.00943 41 4YY 0.00094 -0.00867 -0.01669 -0.00280 -0.00054 42 4ZZ 0.01889 -0.00205 0.00729 -0.00282 0.02371 43 4XY -0.00284 0.00511 -0.00292 0.00196 0.00220 44 4XZ 0.00359 -0.00666 0.00952 0.00716 -0.00747 45 4YZ -0.00834 0.01031 0.00498 -0.01336 0.00434 46 6 H 1S 0.02842 0.03578 0.01241 -0.03923 0.08500 47 2S 0.59622 0.35498 0.05766 -0.42657 0.61992 48 3PX 0.00188 -0.00355 -0.00067 0.00091 0.00214 49 3PY -0.00158 0.00479 -0.00485 -0.00684 -0.00253 50 3PZ 0.00677 -0.00370 0.00327 0.00157 0.00678 51 7 H 1S -0.00438 -0.01726 -0.07534 0.00614 0.00039 52 2S 0.12470 -0.21891 -0.62707 0.20810 0.08702 53 3PX 0.00502 -0.00313 -0.00055 -0.00619 0.00243 54 3PY -0.00343 0.00266 0.00308 -0.00062 -0.00050 55 3PZ 0.00512 -0.00701 0.00146 0.00510 0.00058 56 8 H 1S -0.02294 0.00656 0.04397 0.04987 -0.05308 57 2S -0.11774 -0.13033 0.34463 0.78319 0.32796 58 3PX 0.00045 -0.00254 0.00145 0.00290 0.00398 59 3PY -0.00540 0.00225 -0.00378 0.00281 0.00134 60 3PZ 0.00568 -0.00681 0.00297 0.00249 -0.00580 61 9 C 1S 0.02665 0.00000 0.03516 0.03623 -0.10756 62 2S -0.02468 0.00000 -0.04821 -0.10596 0.21320 63 2PX 0.06201 0.00000 -0.13285 -0.14497 -0.03635 64 2PY -0.12057 0.00000 -0.12019 0.06434 0.08704 65 2PZ 0.00000 -0.20335 0.00000 0.00000 0.00000 66 3S -0.53180 0.00000 -0.59349 -0.06520 1.35232 67 3PX 0.11187 0.00000 -0.23416 -0.26943 0.08288 68 3PY -0.33897 0.00000 -0.15577 0.00803 0.61914 69 3PZ 0.00000 -0.44924 0.00000 0.00000 0.00000 70 4XX 0.00395 0.00000 0.00526 0.00021 -0.00599 71 4YY -0.00291 0.00000 0.00118 0.00880 -0.00079 72 4ZZ 0.00390 0.00000 0.00647 -0.00208 -0.01341 73 4XY -0.00908 0.00000 -0.02343 -0.01112 0.00745 74 4XZ 0.00000 -0.01639 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00941 0.00000 0.00000 0.00000 76 10 H 1S 0.03564 -0.01374 0.03853 0.02108 -0.05938 77 2S 0.50720 -0.51746 0.29999 0.04227 -1.01362 78 3PX -0.00033 0.00260 -0.00703 -0.00639 0.00396 79 3PY -0.00117 -0.00025 -0.00131 0.00320 -0.00110 80 3PZ -0.00320 0.00218 -0.00174 0.00228 0.00634 81 11 H 1S 0.03564 0.01374 0.03853 0.02108 -0.05938 82 2S 0.50720 0.51746 0.29999 0.04227 -1.01362 83 3PX -0.00033 -0.00260 -0.00703 -0.00639 0.00396 84 3PY -0.00117 0.00025 -0.00131 0.00320 -0.00110 85 3PZ 0.00320 0.00218 0.00174 -0.00228 -0.00634 86 12 C 1S 0.07119 0.04918 0.00643 0.03986 0.05595 87 2S -0.10996 -0.08239 -0.01107 -0.05118 -0.07811 88 2PX 0.15637 0.03127 -0.05712 -0.10233 -0.06351 89 2PY -0.14997 -0.05232 -0.14488 0.04546 -0.07509 90 2PZ -0.10215 -0.25851 -0.05901 -0.14961 0.00957 91 3S -0.88085 -0.52700 -0.05067 -0.64971 -0.89673 92 3PX 0.37153 0.12240 -0.18855 -0.37396 0.01254 93 3PY -0.36645 -0.09740 -0.36848 0.05039 -0.19730 94 3PZ -0.23482 -0.60269 -0.17062 -0.48914 0.03810 95 4XX -0.00539 0.00014 0.00900 0.00803 -0.00943 96 4YY 0.00094 0.00867 -0.01669 -0.00280 -0.00054 97 4ZZ 0.01889 0.00205 0.00729 -0.00282 0.02371 98 4XY -0.00284 -0.00511 -0.00292 0.00196 0.00220 99 4XZ -0.00359 -0.00666 -0.00952 -0.00716 0.00747 100 4YZ 0.00834 0.01031 -0.00498 0.01336 -0.00434 101 13 H 1S -0.02294 -0.00656 0.04397 0.04987 -0.05308 102 2S -0.11774 0.13033 0.34463 0.78319 0.32796 103 3PX 0.00045 0.00254 0.00145 0.00290 0.00398 104 3PY -0.00540 -0.00225 -0.00378 0.00281 0.00134 105 3PZ -0.00568 -0.00681 -0.00297 -0.00249 0.00580 106 14 H 1S -0.00438 0.01726 -0.07534 0.00614 0.00039 107 2S 0.12470 0.21891 -0.62707 0.20810 0.08702 108 3PX 0.00502 0.00313 -0.00055 -0.00619 0.00243 109 3PY -0.00343 -0.00266 0.00308 -0.00062 -0.00050 110 3PZ -0.00512 -0.00701 -0.00146 -0.00510 -0.00058 111 15 H 1S 0.02842 -0.03578 0.01241 -0.03923 0.08500 112 2S 0.59622 -0.35498 0.05766 -0.42657 0.61992 113 3PX 0.00188 0.00355 -0.00067 0.00091 0.00214 114 3PY -0.00158 -0.00479 -0.00485 -0.00684 -0.00253 115 3PZ -0.00677 -0.00370 -0.00327 -0.00157 -0.00678 116 16 N 1S -0.10155 0.00000 0.00714 -0.09085 0.00565 117 2S 0.17193 0.00000 -0.01458 0.14860 -0.01287 118 2PX 0.13487 0.00000 -0.11954 0.08054 0.14939 119 2PY -0.08971 0.00000 -0.28862 0.04431 -0.14436 120 2PZ 0.00000 -0.27914 0.00000 0.00000 0.00000 121 3S 1.37362 0.00000 -0.07162 1.27226 -0.05073 122 3PX 0.25253 0.00000 -0.23559 0.31204 0.38414 123 3PY -0.14887 0.00000 -0.65591 -0.03092 -0.35352 124 3PZ 0.00000 -0.59096 0.00000 0.00000 0.00000 125 4XX -0.00161 0.00000 -0.01547 -0.02868 0.01395 126 4YY -0.01906 0.00000 0.03329 -0.01941 0.00974 127 4ZZ -0.03679 0.00000 -0.01307 -0.00656 -0.02133 128 4XY 0.00971 0.00000 0.02228 0.00643 -0.01000 129 4XZ 0.00000 0.01845 0.00000 0.00000 0.00000 130 4YZ 0.00000 -0.02994 0.00000 0.00000 0.00000 131 17 C 1S 0.00886 0.00000 0.02451 -0.00853 0.01484 132 2S -0.01837 0.00000 -0.04680 -0.01197 0.02532 133 2PX 0.01062 0.00000 0.03595 0.18162 -0.07992 134 2PY -0.02897 0.00000 -0.09689 -0.05712 0.02034 135 2PZ 0.00000 0.12483 0.00000 0.00000 0.00000 136 3S -0.12458 0.00000 -0.32896 0.29359 -0.48146 137 3PX -0.05931 0.00000 0.15124 0.14958 0.15717 138 3PY -0.04004 0.00000 0.09097 -0.35917 0.49415 139 3PZ 0.00000 0.26818 0.00000 0.00000 0.00000 140 4XX 0.00034 0.00000 -0.00212 0.00919 -0.00093 141 4YY -0.00092 0.00000 0.00265 -0.01409 0.01962 142 4ZZ 0.00033 0.00000 -0.00465 0.00233 -0.00674 143 4XY 0.00368 0.00000 0.00413 0.00143 0.00579 144 4XZ 0.00000 0.00013 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00628 0.00000 0.00000 0.00000 146 18 N 1S -0.00119 0.00000 -0.01580 0.01385 -0.02291 147 2S 0.00454 0.00000 0.04873 -0.01969 0.01775 148 2PX 0.00157 0.00000 0.02264 -0.17489 0.05316 149 2PY 0.01424 0.00000 0.03665 0.03719 0.03788 150 2PZ 0.00000 -0.11861 0.00000 0.00000 0.00000 151 3S -0.00895 0.00000 0.21925 -0.34783 0.64774 152 3PX 0.00807 0.00000 -0.01687 -0.25047 0.14500 153 3PY 0.00307 0.00000 0.11494 -0.05190 0.22959 154 3PZ 0.00000 -0.17847 0.00000 0.00000 0.00000 155 4XX 0.00082 0.00000 -0.00046 0.00708 -0.01121 156 4YY -0.00083 0.00000 0.00555 -0.00353 -0.00086 157 4ZZ 0.00034 0.00000 0.00059 0.00493 -0.01207 158 4XY 0.00113 0.00000 0.00510 0.00084 0.00106 159 4XZ 0.00000 -0.00084 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00149 0.00000 0.00000 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- -0.03693 -0.03557 -0.02097 -0.02024 -0.01670 1 1 C 1S -0.08702 0.00000 0.00000 -0.05711 -0.01338 2 2S 0.09776 0.00000 0.00000 0.10191 -0.00539 3 2PX 0.05015 0.00000 0.00000 0.04618 -0.15729 4 2PY -0.03176 0.00000 0.00000 0.30417 0.04481 5 2PZ 0.00000 0.17577 0.17941 0.00000 0.00000 6 3S 1.53103 0.00000 0.00000 0.83747 0.39027 7 3PX 0.18639 0.00000 0.00000 0.10048 -0.75673 8 3PY -0.34552 0.00000 0.00000 0.90198 0.09367 9 3PZ 0.00000 0.46689 0.78280 0.00000 0.00000 10 4XX -0.01858 0.00000 0.00000 -0.00951 0.03394 11 4YY -0.00926 0.00000 0.00000 0.00219 -0.01284 12 4ZZ 0.00786 0.00000 0.00000 -0.02156 -0.02097 13 4XY -0.00572 0.00000 0.00000 0.01197 0.00982 14 4XZ 0.00000 0.01020 0.01687 0.00000 0.00000 15 4YZ 0.00000 0.00668 -0.02991 0.00000 0.00000 16 2 H 1S 0.01151 0.00856 -0.11736 -0.05623 -0.07547 17 2S -0.33961 -0.45876 -0.87436 -0.84798 -0.56651 18 3PX 0.00515 0.00594 0.00290 0.00619 -0.00811 19 3PY -0.00385 0.00307 -0.00665 0.00437 -0.00179 20 3PZ 0.00079 -0.00311 0.00101 -0.00804 -0.00439 21 3 H 1S -0.07319 0.00000 0.00000 -0.02156 0.14258 22 2S -0.89465 0.00000 0.00000 -0.45772 0.88912 23 3PX -0.00511 0.00000 0.00000 -0.00467 0.00382 24 3PY -0.00308 0.00000 0.00000 0.00918 0.00590 25 3PZ 0.00000 0.00488 0.01010 0.00000 0.00000 26 4 H 1S 0.01151 -0.00856 0.11736 -0.05623 -0.07547 27 2S -0.33961 0.45876 0.87436 -0.84798 -0.56651 28 3PX 0.00515 -0.00594 -0.00290 0.00619 -0.00811 29 3PY -0.00385 -0.00307 0.00665 0.00437 -0.00179 30 3PZ -0.00079 -0.00311 0.00101 0.00804 0.00439 31 5 C 1S 0.05040 -0.10387 0.02879 0.02424 -0.00645 32 2S -0.08518 0.15014 -0.05800 -0.04251 0.01413 33 2PX 0.08079 -0.02874 0.07193 -0.03846 0.16952 34 2PY 0.18497 0.08099 0.12787 -0.00738 -0.01158 35 2PZ 0.01372 0.03448 -0.07896 -0.13410 0.00469 36 3S -0.77241 1.69728 -0.41280 -0.37448 0.08065 37 3PX 0.28594 -0.04320 0.23021 -0.21994 0.45572 38 3PY 0.46990 0.29421 0.48214 -0.30316 -0.09767 39 3PZ 0.01610 -0.03150 -0.18287 -0.50988 0.03791 40 4XX 0.00216 -0.01118 -0.01362 0.00568 -0.01323 41 4YY 0.00743 -0.00484 0.02533 -0.00550 -0.00891 42 4ZZ 0.00235 -0.00432 -0.00179 0.01116 0.01588 43 4XY 0.00572 0.00848 0.01394 -0.01028 -0.00066 44 4XZ 0.00904 -0.00584 -0.00560 -0.01495 0.00115 45 4YZ 0.00547 0.00599 -0.00209 0.00702 0.00783 46 6 H 1S 0.01371 0.00280 -0.00412 0.08236 0.05607 47 2S 0.11820 -0.86014 0.19226 0.75805 0.27747 48 3PX 0.00645 0.00376 0.00214 -0.00857 0.00523 49 3PY 0.00373 -0.00368 0.00596 -0.00128 -0.00184 50 3PZ 0.00089 -0.00366 0.00048 0.00132 0.00534 51 7 H 1S 0.02772 -0.00751 0.10925 -0.05041 -0.03729 52 2S 0.98606 -0.37891 0.91006 -0.21566 0.01324 53 3PX -0.00549 -0.00108 -0.00192 0.00029 0.00057 54 3PY -0.00634 0.00407 -0.00580 -0.00228 -0.00056 55 3PZ -0.00847 -0.00274 0.00065 -0.00263 -0.00478 56 8 H 1S 0.00896 -0.05246 -0.05548 0.01936 -0.04345 57 2S -0.00007 -0.68080 -0.20906 0.36022 -0.66589 58 3PX 0.00149 -0.00395 -0.00097 0.00141 -0.00479 59 3PY 0.00289 0.00469 0.00764 -0.00551 0.00007 60 3PZ 0.00508 -0.00377 -0.00331 -0.00963 0.00339 61 9 C 1S -0.00489 0.00000 0.00000 -0.00824 0.07457 62 2S -0.02153 0.00000 0.00000 -0.04580 -0.13369 63 2PX -0.08339 0.00000 0.00000 0.10186 0.08514 64 2PY 0.11502 0.00000 0.00000 0.02231 0.18885 65 2PZ 0.00000 0.12644 -0.18469 0.00000 0.00000 66 3S 0.41661 0.00000 0.00000 0.51592 -0.98141 67 3PX -0.53912 0.00000 0.00000 0.22614 0.18354 68 3PY -0.06323 0.00000 0.00000 -0.56678 0.68806 69 3PZ 0.00000 0.24737 -0.53320 0.00000 0.00000 70 4XX 0.00281 0.00000 0.00000 -0.00504 0.00156 71 4YY -0.00439 0.00000 0.00000 -0.00831 0.03027 72 4ZZ -0.01014 0.00000 0.00000 0.00891 -0.01876 73 4XY -0.01134 0.00000 0.00000 0.01235 0.01617 74 4XZ 0.00000 -0.01939 -0.02016 0.00000 0.00000 75 4YZ 0.00000 0.00793 0.00902 0.00000 0.00000 76 10 H 1S 0.00132 -0.06272 -0.06275 0.01528 -0.02962 77 2S -0.21948 0.17836 -0.61972 0.21206 0.10522 78 3PX -0.00394 0.00685 0.00653 0.00428 0.00160 79 3PY 0.00102 0.00166 -0.00011 -0.00538 0.01033 80 3PZ 0.00490 -0.00333 0.00207 -0.00376 0.00286 81 11 H 1S 0.00132 0.06272 0.06275 0.01528 -0.02962 82 2S -0.21948 -0.17836 0.61972 0.21206 0.10522 83 3PX -0.00394 -0.00685 -0.00653 0.00428 0.00160 84 3PY 0.00102 -0.00166 0.00011 -0.00538 0.01033 85 3PZ -0.00490 -0.00333 0.00207 0.00376 -0.00286 86 12 C 1S 0.05040 0.10387 -0.02879 0.02424 -0.00645 87 2S -0.08518 -0.15014 0.05800 -0.04251 0.01413 88 2PX 0.08079 0.02874 -0.07193 -0.03846 0.16952 89 2PY 0.18497 -0.08099 -0.12787 -0.00738 -0.01158 90 2PZ -0.01372 0.03448 -0.07896 0.13410 -0.00469 91 3S -0.77241 -1.69728 0.41280 -0.37448 0.08065 92 3PX 0.28594 0.04320 -0.23021 -0.21994 0.45572 93 3PY 0.46990 -0.29421 -0.48214 -0.30316 -0.09767 94 3PZ -0.01610 -0.03150 -0.18287 0.50988 -0.03791 95 4XX 0.00216 0.01118 0.01362 0.00568 -0.01323 96 4YY 0.00743 0.00484 -0.02533 -0.00550 -0.00891 97 4ZZ 0.00235 0.00432 0.00179 0.01116 0.01588 98 4XY 0.00572 -0.00848 -0.01394 -0.01028 -0.00066 99 4XZ -0.00904 -0.00584 -0.00560 0.01495 -0.00115 100 4YZ -0.00547 0.00599 -0.00209 -0.00702 -0.00783 101 13 H 1S 0.00896 0.05246 0.05548 0.01936 -0.04345 102 2S -0.00007 0.68080 0.20906 0.36022 -0.66589 103 3PX 0.00149 0.00395 0.00097 0.00141 -0.00479 104 3PY 0.00289 -0.00469 -0.00764 -0.00551 0.00007 105 3PZ -0.00508 -0.00377 -0.00331 0.00963 -0.00339 106 14 H 1S 0.02772 0.00751 -0.10925 -0.05041 -0.03729 107 2S 0.98606 0.37891 -0.91006 -0.21566 0.01324 108 3PX -0.00549 0.00108 0.00192 0.00029 0.00057 109 3PY -0.00634 -0.00407 0.00580 -0.00228 -0.00056 110 3PZ 0.00847 -0.00274 0.00065 0.00263 0.00478 111 15 H 1S 0.01371 -0.00280 0.00412 0.08236 0.05607 112 2S 0.11820 0.86014 -0.19226 0.75805 0.27747 113 3PX 0.00645 -0.00376 -0.00214 -0.00857 0.00523 114 3PY 0.00373 0.00368 -0.00596 -0.00128 -0.00184 115 3PZ -0.00089 -0.00366 0.00048 -0.00132 -0.00534 116 16 N 1S 0.00148 0.00000 0.00000 0.00642 -0.01621 117 2S -0.00542 0.00000 0.00000 -0.00131 0.02585 118 2PX -0.13727 0.00000 0.00000 0.08391 -0.02092 119 2PY -0.17748 0.00000 0.00000 0.21034 -0.10547 120 2PZ 0.00000 -0.27522 -0.07059 0.00000 0.00000 121 3S -0.03824 0.00000 0.00000 -0.14309 0.21649 122 3PX -0.47947 0.00000 0.00000 0.31325 -0.06690 123 3PY -0.54558 0.00000 0.00000 0.72462 -0.42795 124 3PZ 0.00000 -0.77292 -0.25070 0.00000 0.00000 125 4XX 0.00057 0.00000 0.00000 0.00410 -0.00828 126 4YY -0.00057 0.00000 0.00000 0.00369 0.01649 127 4ZZ -0.00270 0.00000 0.00000 -0.00146 -0.01926 128 4XY 0.01314 0.00000 0.00000 -0.01763 -0.02964 129 4XZ 0.00000 0.01682 0.03407 0.00000 0.00000 130 4YZ 0.00000 -0.00816 0.02324 0.00000 0.00000 131 17 C 1S 0.01219 0.00000 0.00000 0.00275 -0.08365 132 2S -0.06708 0.00000 0.00000 -0.00442 0.10529 133 2PX -0.02514 0.00000 0.00000 -0.02792 0.11827 134 2PY -0.02054 0.00000 0.00000 -0.00073 0.14388 135 2PZ 0.00000 -0.04518 0.03311 0.00000 0.00000 136 3S 0.23013 0.00000 0.00000 -0.07184 1.52112 137 3PX -0.18680 0.00000 0.00000 -0.38354 0.17015 138 3PY -0.68827 0.00000 0.00000 -0.52003 0.17279 139 3PZ 0.00000 -0.13369 0.20488 0.00000 0.00000 140 4XX 0.01355 0.00000 0.00000 -0.00522 0.00727 141 4YY -0.00955 0.00000 0.00000 -0.00881 -0.02059 142 4ZZ -0.00360 0.00000 0.00000 0.00902 0.00392 143 4XY -0.00667 0.00000 0.00000 -0.00557 -0.01083 144 4XZ 0.00000 -0.00444 0.00008 0.00000 0.00000 145 4YZ 0.00000 0.00079 0.00057 0.00000 0.00000 146 18 N 1S 0.02235 0.00000 0.00000 0.01071 0.03518 147 2S -0.03598 0.00000 0.00000 0.00748 -0.08906 148 2PX -0.09070 0.00000 0.00000 0.02424 -0.08022 149 2PY 0.02268 0.00000 0.00000 -0.02043 -0.12144 150 2PZ 0.00000 0.07201 -0.09886 0.00000 0.00000 151 3S -0.66942 0.00000 0.00000 -0.50303 -0.39542 152 3PX -0.12966 0.00000 0.00000 0.01251 -0.15615 153 3PY -0.20261 0.00000 0.00000 -0.17749 -0.23571 154 3PZ 0.00000 0.08153 -0.11012 0.00000 0.00000 155 4XX 0.00742 0.00000 0.00000 0.00721 0.00511 156 4YY -0.00308 0.00000 0.00000 0.00539 -0.00869 157 4ZZ 0.00378 0.00000 0.00000 0.00783 0.00670 158 4XY -0.00781 0.00000 0.00000 0.00048 -0.00569 159 4XZ 0.00000 -0.00211 0.00373 0.00000 0.00000 160 4YZ 0.00000 0.00038 -0.00209 0.00000 0.00000 41 42 43 44 45 V V V V V Eigenvalues -- 0.00408 0.01296 0.02381 0.03357 0.03898 1 1 C 1S 0.00000 -0.03433 0.00000 0.00000 -0.00240 2 2S 0.00000 0.02321 0.00000 0.00000 -0.01291 3 2PX 0.00000 0.00367 0.00000 0.00000 0.29715 4 2PY 0.00000 0.01340 0.00000 0.00000 -0.07975 5 2PZ 0.06463 0.00000 0.05692 -0.28862 0.00000 6 3S 0.00000 0.58727 0.00000 0.00000 0.13620 7 3PX 0.00000 -0.32952 0.00000 0.00000 0.70582 8 3PY 0.00000 -0.09231 0.00000 0.00000 -0.26220 9 3PZ 0.44263 0.00000 0.25665 -0.71732 0.00000 10 4XX 0.00000 -0.00439 0.00000 0.00000 -0.00482 11 4YY 0.00000 -0.00587 0.00000 0.00000 0.00045 12 4ZZ 0.00000 -0.00430 0.00000 0.00000 0.00266 13 4XY 0.00000 -0.02271 0.00000 0.00000 0.00432 14 4XZ 0.01388 0.00000 0.00581 -0.00197 0.00000 15 4YZ 0.00685 0.00000 -0.00231 0.00798 0.00000 16 2 H 1S -0.02286 0.00760 -0.02656 0.04430 0.01526 17 2S -0.36819 -0.27805 -0.25419 0.87086 0.47102 18 3PX 0.00490 -0.00351 0.00504 -0.00171 0.00443 19 3PY 0.00182 0.00171 -0.00244 0.00561 0.00117 20 3PZ 0.00110 -0.00311 0.00220 0.00267 0.00502 21 3 H 1S 0.00000 -0.01080 0.00000 0.00000 -0.04345 22 2S 0.00000 -0.02773 0.00000 0.00000 -1.07381 23 3PX 0.00000 -0.00428 0.00000 0.00000 -0.00681 24 3PY 0.00000 -0.01009 0.00000 0.00000 0.00004 25 3PZ 0.01051 0.00000 0.00003 -0.00511 0.00000 26 4 H 1S 0.02286 0.00760 0.02656 -0.04430 0.01526 27 2S 0.36819 -0.27805 0.25419 -0.87086 0.47102 28 3PX -0.00490 -0.00351 -0.00504 0.00171 0.00443 29 3PY -0.00182 0.00171 0.00244 -0.00561 0.00117 30 3PZ 0.00110 0.00311 0.00220 0.00267 -0.00502 31 5 C 1S 0.02180 0.01102 0.00475 0.00873 -0.00020 32 2S -0.04724 0.00162 -0.00096 -0.01547 -0.00263 33 2PX -0.23236 -0.03344 0.16720 0.07065 -0.09881 34 2PY 0.05414 0.03125 -0.10941 0.24202 -0.08167 35 2PZ -0.13920 0.10525 -0.20559 0.03007 0.01134 36 3S -0.33958 -0.26657 -0.12067 -0.16006 0.00950 37 3PX -0.75034 -0.21123 0.54637 0.23959 -0.35069 38 3PY 0.29458 0.11863 -0.26402 0.76297 -0.29726 39 3PZ -0.36511 0.50269 -0.58160 0.09739 0.05279 40 4XX 0.02377 0.00223 -0.00770 -0.00294 0.00537 41 4YY -0.00438 -0.00172 0.00491 0.01185 -0.00791 42 4ZZ -0.00589 0.00128 0.00658 -0.00538 0.00065 43 4XY 0.00759 0.00749 -0.00150 0.00930 -0.00209 44 4XZ -0.00441 -0.00247 -0.00531 0.00021 0.00163 45 4YZ 0.01007 -0.01567 0.00823 0.00153 0.00060 46 6 H 1S 0.00317 -0.05330 0.07757 -0.02556 0.00211 47 2S 0.04707 -0.54662 1.12760 -0.44769 -0.00802 48 3PX -0.00796 -0.00181 0.00078 0.00566 0.00015 49 3PY 0.00297 -0.00565 0.00506 0.00633 -0.00091 50 3PZ -0.00147 0.00010 0.00509 -0.00346 0.00066 51 7 H 1S 0.00556 0.01938 0.00843 0.08884 -0.04878 52 2S 0.08672 0.22374 -0.06155 1.15482 -0.55204 53 3PX -0.00884 -0.00176 0.00568 -0.00338 -0.00610 54 3PY 0.00279 0.00012 -0.00065 -0.00482 0.00379 55 3PZ -0.00541 0.00990 -0.00499 0.00169 -0.00021 56 8 H 1S 0.09623 0.00121 -0.05304 -0.02289 0.04160 57 2S 1.13577 0.29495 -0.71935 -0.26775 0.47679 58 3PX 0.00693 0.00004 -0.00310 -0.00082 0.00189 59 3PY 0.00615 0.00461 -0.00251 0.00656 -0.00556 60 3PZ -0.00288 0.00058 -0.00598 -0.00028 0.00022 61 9 C 1S 0.00000 -0.02895 0.00000 0.00000 0.03651 62 2S 0.00000 -0.00185 0.00000 0.00000 -0.10621 63 2PX 0.00000 0.44997 0.00000 0.00000 0.04067 64 2PY 0.00000 -0.00418 0.00000 0.00000 0.41163 65 2PZ 0.12216 0.00000 0.29234 0.21707 0.00000 66 3S 0.00000 0.76071 0.00000 0.00000 -0.18016 67 3PX 0.00000 1.02644 0.00000 0.00000 0.08181 68 3PY 0.00000 -0.32124 0.00000 0.00000 1.01725 69 3PZ 0.46021 0.00000 0.83411 0.54994 0.00000 70 4XX 0.00000 -0.01187 0.00000 0.00000 -0.00204 71 4YY 0.00000 -0.00003 0.00000 0.00000 0.02154 72 4ZZ 0.00000 0.01386 0.00000 0.00000 -0.02085 73 4XY 0.00000 0.01462 0.00000 0.00000 0.01131 74 4XZ 0.01040 0.00000 0.00396 0.00523 0.00000 75 4YZ 0.00069 0.00000 -0.00230 0.00206 0.00000 76 10 H 1S 0.00716 0.00724 0.03792 0.01154 -0.04719 77 2S 0.42551 0.28438 0.89454 0.61049 -0.47729 78 3PX -0.00311 0.01322 -0.00512 -0.00478 0.00371 79 3PY 0.00302 0.00123 0.00490 -0.00082 0.01040 80 3PZ 0.00055 -0.00595 -0.00090 -0.00350 0.00812 81 11 H 1S -0.00716 0.00724 -0.03792 -0.01154 -0.04719 82 2S -0.42551 0.28438 -0.89454 -0.61049 -0.47729 83 3PX 0.00311 0.01322 0.00512 0.00478 0.00371 84 3PY -0.00302 0.00123 -0.00490 0.00082 0.01040 85 3PZ 0.00055 0.00595 -0.00090 -0.00350 -0.00812 86 12 C 1S -0.02180 0.01102 -0.00475 -0.00873 -0.00020 87 2S 0.04724 0.00162 0.00096 0.01547 -0.00263 88 2PX 0.23236 -0.03344 -0.16720 -0.07065 -0.09881 89 2PY -0.05414 0.03125 0.10941 -0.24202 -0.08167 90 2PZ -0.13920 -0.10525 -0.20559 0.03007 -0.01134 91 3S 0.33958 -0.26657 0.12067 0.16006 0.00950 92 3PX 0.75034 -0.21123 -0.54637 -0.23959 -0.35069 93 3PY -0.29458 0.11863 0.26402 -0.76297 -0.29726 94 3PZ -0.36511 -0.50269 -0.58160 0.09739 -0.05279 95 4XX -0.02377 0.00223 0.00770 0.00294 0.00537 96 4YY 0.00438 -0.00172 -0.00491 -0.01185 -0.00791 97 4ZZ 0.00589 0.00128 -0.00658 0.00538 0.00065 98 4XY -0.00759 0.00749 0.00150 -0.00930 -0.00209 99 4XZ -0.00441 0.00247 -0.00531 0.00021 -0.00163 100 4YZ 0.01007 0.01567 0.00823 0.00153 -0.00060 101 13 H 1S -0.09623 0.00121 0.05304 0.02289 0.04160 102 2S -1.13577 0.29495 0.71935 0.26775 0.47679 103 3PX -0.00693 0.00004 0.00310 0.00082 0.00189 104 3PY -0.00615 0.00461 0.00251 -0.00656 -0.00556 105 3PZ -0.00288 -0.00058 -0.00598 -0.00028 -0.00022 106 14 H 1S -0.00556 0.01938 -0.00843 -0.08884 -0.04878 107 2S -0.08672 0.22374 0.06155 -1.15482 -0.55204 108 3PX 0.00884 -0.00176 -0.00568 0.00338 -0.00610 109 3PY -0.00279 0.00012 0.00065 0.00482 0.00379 110 3PZ -0.00541 -0.00990 -0.00499 0.00169 0.00021 111 15 H 1S -0.00317 -0.05330 -0.07757 0.02556 0.00211 112 2S -0.04707 -0.54662 -1.12760 0.44769 -0.00802 113 3PX 0.00796 -0.00181 -0.00078 -0.00566 0.00015 114 3PY -0.00297 -0.00565 -0.00506 -0.00633 -0.00091 115 3PZ -0.00147 -0.00010 0.00509 -0.00346 -0.00066 116 16 N 1S 0.00000 0.03995 0.00000 0.00000 -0.00934 117 2S 0.00000 -0.06349 0.00000 0.00000 0.01788 118 2PX 0.00000 0.29470 0.00000 0.00000 -0.01147 119 2PY 0.00000 -0.20364 0.00000 0.00000 -0.00588 120 2PZ -0.27715 0.00000 -0.06629 -0.07911 0.00000 121 3S 0.00000 -0.61461 0.00000 0.00000 0.09911 122 3PX 0.00000 0.93747 0.00000 0.00000 -0.01867 123 3PY 0.00000 -0.42390 0.00000 0.00000 -0.11104 124 3PZ -0.75446 0.00000 -0.15278 -0.18322 0.00000 125 4XX 0.00000 0.03383 0.00000 0.00000 -0.00717 126 4YY 0.00000 -0.01379 0.00000 0.00000 0.00303 127 4ZZ 0.00000 0.00402 0.00000 0.00000 -0.00222 128 4XY 0.00000 0.00183 0.00000 0.00000 -0.00658 129 4XZ -0.01393 0.00000 0.00181 -0.00069 0.00000 130 4YZ -0.01596 0.00000 -0.00211 -0.00162 0.00000 131 17 C 1S 0.00000 -0.00849 0.00000 0.00000 -0.09635 132 2S 0.00000 -0.00449 0.00000 0.00000 0.11602 133 2PX 0.00000 -0.28354 0.00000 0.00000 0.10644 134 2PY 0.00000 0.12727 0.00000 0.00000 0.13933 135 2PZ -0.21420 0.00000 -0.05928 -0.09019 0.00000 136 3S 0.00000 0.35898 0.00000 0.00000 1.85580 137 3PX 0.00000 -0.72982 0.00000 0.00000 0.15056 138 3PY 0.00000 -0.25852 0.00000 0.00000 0.01838 139 3PZ -0.27812 0.00000 -0.27526 -0.23189 0.00000 140 4XX 0.00000 -0.00405 0.00000 0.00000 0.00488 141 4YY 0.00000 -0.01247 0.00000 0.00000 -0.02550 142 4ZZ 0.00000 0.01138 0.00000 0.00000 0.00953 143 4XY 0.00000 -0.00416 0.00000 0.00000 -0.02074 144 4XZ 0.00860 0.00000 0.00172 0.01312 0.00000 145 4YZ -0.00810 0.00000 0.00246 0.00050 0.00000 146 18 N 1S 0.00000 0.01936 0.00000 0.00000 0.04383 147 2S 0.00000 -0.02758 0.00000 0.00000 -0.09527 148 2PX 0.00000 0.16812 0.00000 0.00000 -0.05668 149 2PY 0.00000 -0.10078 0.00000 0.00000 -0.16187 150 2PZ 0.11703 0.00000 0.07997 0.01434 0.00000 151 3S 0.00000 -0.55654 0.00000 0.00000 -0.65932 152 3PX 0.00000 0.24367 0.00000 0.00000 -0.20790 153 3PY 0.00000 -0.33024 0.00000 0.00000 -0.34414 154 3PZ 0.19367 0.00000 0.13153 0.12384 0.00000 155 4XX 0.00000 -0.00070 0.00000 0.00000 0.00718 156 4YY 0.00000 0.00585 0.00000 0.00000 -0.00356 157 4ZZ 0.00000 0.00664 0.00000 0.00000 0.01165 158 4XY 0.00000 -0.01109 0.00000 0.00000 -0.00512 159 4XZ -0.00025 0.00000 -0.00052 0.00635 0.00000 160 4YZ -0.00894 0.00000 -0.00062 -0.00471 0.00000 46 47 48 49 50 V V V V V Eigenvalues -- 0.17186 0.27894 0.27954 0.28843 0.29390 1 1 C 1S -0.00635 -0.00229 0.00000 -0.00079 0.00000 2 2S -0.03168 -0.11803 0.00000 0.20581 0.00000 3 2PX 0.22950 0.02427 0.00000 0.09367 0.00000 4 2PY 0.13274 0.30412 0.00000 -0.50669 0.00000 5 2PZ 0.00000 0.00000 0.39993 0.00000 -0.15840 6 3S 0.55976 0.42024 0.00000 -0.80349 0.00000 7 3PX 0.16401 -0.15779 0.00000 -0.15657 0.00000 8 3PY -0.00651 -0.53095 0.00000 0.99872 0.00000 9 3PZ 0.00000 0.00000 -0.63207 0.00000 0.24371 10 4XX 0.02973 0.00150 0.00000 0.05587 0.00000 11 4YY -0.00327 -0.02361 0.00000 -0.02413 0.00000 12 4ZZ -0.02328 0.00647 0.00000 -0.02160 0.00000 13 4XY 0.01150 0.02159 0.00000 0.00957 0.00000 14 4XZ 0.00000 0.00000 -0.03283 0.00000 0.02696 15 4YZ 0.00000 0.00000 0.07440 0.00000 0.00744 16 2 H 1S -0.08230 0.02698 0.27020 -0.13541 -0.04715 17 2S -0.13755 -0.06750 -0.04825 0.05274 0.00091 18 3PX -0.00903 0.00407 -0.00087 -0.01719 0.00435 19 3PY -0.00038 -0.00746 0.00445 0.00083 0.00986 20 3PZ -0.00599 -0.00157 -0.01761 0.00268 0.00651 21 3 H 1S 0.08067 0.03251 0.00000 0.16881 0.00000 22 2S -0.58787 0.01589 0.00000 0.09455 0.00000 23 3PX -0.00525 0.00309 0.00000 -0.00627 0.00000 24 3PY 0.00676 0.01053 0.00000 0.00211 0.00000 25 3PZ 0.00000 0.00000 -0.02211 0.00000 0.01086 26 4 H 1S -0.08230 0.02698 -0.27020 -0.13541 0.04715 27 2S -0.13755 -0.06750 0.04825 0.05274 -0.00091 28 3PX -0.00903 0.00407 0.00087 -0.01719 -0.00435 29 3PY -0.00038 -0.00746 -0.00445 0.00083 -0.00986 30 3PZ 0.00599 0.00157 -0.01761 -0.00268 0.00651 31 5 C 1S 0.01463 0.00336 0.00337 0.00009 0.00353 32 2S 0.02892 0.11604 0.17504 0.01461 0.12996 33 2PX -0.13728 0.08840 -0.01236 0.16716 -0.40449 34 2PY 0.11459 -0.11445 0.38287 0.19304 0.02921 35 2PZ -0.04115 -0.43113 -0.27600 -0.04047 -0.19755 36 3S -0.47794 -0.45452 -0.70175 -0.08103 -0.42563 37 3PX 0.18106 -0.10173 0.09876 -0.35599 0.65655 38 3PY 0.13115 0.11696 -0.66187 -0.31255 -0.10853 39 3PZ 0.11307 0.73473 0.53436 0.09355 0.37877 40 4XX -0.00495 0.03901 0.01710 0.04901 -0.03827 41 4YY 0.02044 0.02596 -0.03110 -0.04512 0.03172 42 4ZZ -0.00590 -0.04910 0.03276 -0.00204 0.02896 43 4XY -0.00437 0.01695 -0.00703 -0.02098 0.00765 44 4XZ -0.00243 0.02234 -0.01751 0.01754 0.00778 45 4YZ 0.00212 -0.03572 0.01093 0.01411 0.01053 46 6 H 1S 0.01840 -0.30172 0.07420 -0.00478 0.05203 47 2S -0.03456 0.11404 0.07425 -0.02379 0.01373 48 3PX -0.00043 -0.01044 -0.00759 -0.01218 0.01279 49 3PY 0.00509 0.01312 -0.00860 -0.00650 0.00763 50 3PZ -0.00627 0.00741 0.00453 -0.00244 0.00137 51 7 H 1S 0.05618 0.11724 -0.18796 -0.18069 0.07610 52 2S 0.39471 0.02890 0.09643 0.01118 0.03577 53 3PX 0.00744 -0.00983 -0.00946 -0.01266 0.01285 54 3PY -0.00402 0.00678 -0.01171 -0.00631 0.00555 55 3PZ -0.00046 0.01273 -0.00385 -0.00401 -0.01010 56 8 H 1S -0.03799 0.11505 0.02749 0.18144 -0.23023 57 2S 0.17364 0.00927 0.04642 0.05030 0.07005 58 3PX 0.00759 -0.00426 -0.00308 -0.00459 0.01770 59 3PY -0.00078 0.01474 -0.00507 -0.01124 0.00364 60 3PZ -0.00033 0.00896 -0.01228 0.00462 0.00219 61 9 C 1S 0.06841 -0.00616 0.00000 -0.01410 0.00000 62 2S 0.13880 -0.13922 0.00000 -0.17139 0.00000 63 2PX -0.07018 -0.31069 0.00000 -0.39631 0.00000 64 2PY -0.25469 0.11425 0.00000 0.00279 0.00000 65 2PZ 0.00000 0.00000 0.03539 0.00000 0.20009 66 3S -3.67996 0.78578 0.00000 0.81605 0.00000 67 3PX 0.90580 0.66664 0.00000 1.00574 0.00000 68 3PY 2.26699 -0.33420 0.00000 -0.07438 0.00000 69 3PZ 0.00000 0.00000 -0.19234 0.00000 -0.24652 70 4XX 0.01082 0.00302 0.00000 -0.00002 0.00000 71 4YY 0.03578 -0.02458 0.00000 -0.02818 0.00000 72 4ZZ -0.01048 0.00801 0.00000 0.00698 0.00000 73 4XY 0.01503 0.03416 0.00000 -0.00147 0.00000 74 4XZ 0.00000 0.00000 -0.03664 0.00000 -0.07411 75 4YZ 0.00000 0.00000 0.00160 0.00000 0.03866 76 10 H 1S -0.03433 0.02335 -0.05853 0.03261 -0.20738 77 2S 0.18093 -0.02189 -0.05721 -0.06646 0.08128 78 3PX -0.00368 0.00677 0.01185 0.00412 0.00991 79 3PY 0.01242 -0.00967 0.00496 -0.00784 -0.01193 80 3PZ -0.00183 0.00096 -0.00171 0.00018 -0.01093 81 11 H 1S -0.03433 0.02335 0.05853 0.03261 0.20738 82 2S 0.18093 -0.02189 0.05721 -0.06646 -0.08128 83 3PX -0.00368 0.00677 -0.01185 0.00412 -0.00991 84 3PY 0.01242 -0.00967 -0.00496 -0.00784 0.01193 85 3PZ 0.00183 -0.00096 -0.00171 -0.00018 -0.01093 86 12 C 1S 0.01463 0.00336 -0.00337 0.00009 -0.00353 87 2S 0.02892 0.11604 -0.17504 0.01461 -0.12996 88 2PX -0.13728 0.08840 0.01236 0.16716 0.40449 89 2PY 0.11459 -0.11445 -0.38287 0.19304 -0.02921 90 2PZ 0.04115 0.43113 -0.27600 0.04047 -0.19755 91 3S -0.47794 -0.45452 0.70175 -0.08103 0.42563 92 3PX 0.18106 -0.10173 -0.09876 -0.35599 -0.65655 93 3PY 0.13115 0.11696 0.66187 -0.31255 0.10853 94 3PZ -0.11307 -0.73473 0.53436 -0.09355 0.37877 95 4XX -0.00495 0.03901 -0.01710 0.04901 0.03827 96 4YY 0.02044 0.02596 0.03110 -0.04512 -0.03172 97 4ZZ -0.00590 -0.04910 -0.03276 -0.00204 -0.02896 98 4XY -0.00437 0.01695 0.00703 -0.02098 -0.00765 99 4XZ 0.00243 -0.02234 -0.01751 -0.01754 0.00778 100 4YZ -0.00212 0.03572 0.01093 -0.01411 0.01053 101 13 H 1S -0.03799 0.11505 -0.02749 0.18144 0.23023 102 2S 0.17364 0.00927 -0.04642 0.05030 -0.07005 103 3PX 0.00759 -0.00426 0.00308 -0.00459 -0.01770 104 3PY -0.00078 0.01474 0.00507 -0.01124 -0.00364 105 3PZ 0.00033 -0.00896 -0.01228 -0.00462 0.00219 106 14 H 1S 0.05618 0.11724 0.18796 -0.18069 -0.07610 107 2S 0.39471 0.02890 -0.09643 0.01118 -0.03577 108 3PX 0.00744 -0.00983 0.00946 -0.01266 -0.01285 109 3PY -0.00402 0.00678 0.01171 -0.00631 -0.00555 110 3PZ 0.00046 -0.01273 -0.00385 0.00401 -0.01010 111 15 H 1S 0.01840 -0.30172 -0.07420 -0.00478 -0.05203 112 2S -0.03456 0.11404 -0.07425 -0.02379 -0.01373 113 3PX -0.00043 -0.01044 0.00759 -0.01218 -0.01279 114 3PY 0.00509 0.01312 0.00860 -0.00650 -0.00763 115 3PZ 0.00627 -0.00741 0.00453 0.00244 0.00137 116 16 N 1S -0.00759 0.00165 0.00000 0.01062 0.00000 117 2S 0.00364 0.02830 0.00000 -0.06607 0.00000 118 2PX -0.02735 -0.09247 0.00000 -0.10403 0.00000 119 2PY 0.04329 0.06718 0.00000 -0.12666 0.00000 120 2PZ 0.00000 0.00000 -0.12933 0.00000 -0.03462 121 3S 0.24716 -0.18368 0.00000 0.08657 0.00000 122 3PX -0.13875 0.49368 0.00000 0.88070 0.00000 123 3PY -0.35703 -0.45978 0.00000 0.46433 0.00000 124 3PZ 0.00000 0.00000 0.72511 0.00000 0.31715 125 4XX -0.01273 -0.05560 0.00000 -0.09070 0.00000 126 4YY -0.01924 -0.02795 0.00000 0.08091 0.00000 127 4ZZ 0.03271 0.09480 0.00000 0.00417 0.00000 128 4XY -0.01153 -0.04684 0.00000 0.03452 0.00000 129 4XZ 0.00000 0.00000 0.05622 0.00000 0.06004 130 4YZ 0.00000 0.00000 -0.08660 0.00000 -0.05673 131 17 C 1S -0.03487 -0.00251 0.00000 0.01343 0.00000 132 2S 0.23710 0.05221 0.00000 -0.09977 0.00000 133 2PX -0.00474 0.01185 0.00000 -0.29615 0.00000 134 2PY 0.23219 0.00840 0.00000 0.09008 0.00000 135 2PZ 0.00000 0.00000 -0.13152 0.00000 0.47302 136 3S -0.87139 -0.09429 0.00000 -0.06766 0.00000 137 3PX 1.87744 -0.25685 0.00000 0.05673 0.00000 138 3PY 4.36237 -0.24542 0.00000 0.08851 0.00000 139 3PZ 0.00000 0.00000 0.18291 0.00000 -0.27265 140 4XX 0.01101 -0.02779 0.00000 -0.01997 0.00000 141 4YY 0.04075 0.00904 0.00000 0.00890 0.00000 142 4ZZ -0.00775 0.01436 0.00000 -0.00137 0.00000 143 4XY 0.02177 -0.00897 0.00000 0.00222 0.00000 144 4XZ 0.00000 0.00000 0.00300 0.00000 -0.02940 145 4YZ 0.00000 0.00000 0.00236 0.00000 0.00336 146 18 N 1S -0.09628 0.00389 0.00000 -0.00728 0.00000 147 2S 0.02070 0.01224 0.00000 -0.00116 0.00000 148 2PX -0.01152 0.00483 0.00000 -0.03422 0.00000 149 2PY 0.00012 0.00596 0.00000 0.03923 0.00000 150 2PZ 0.00000 0.00000 -0.02459 0.00000 0.02963 151 3S 4.30314 -0.24358 0.00000 0.15512 0.00000 152 3PX 0.58504 0.00045 0.00000 0.13547 0.00000 153 3PY 1.47005 -0.08835 0.00000 0.03185 0.00000 154 3PZ 0.00000 0.00000 -0.01197 0.00000 -0.07735 155 4XX -0.04877 0.00213 0.00000 -0.01873 0.00000 156 4YY -0.00587 0.00352 0.00000 0.00710 0.00000 157 4ZZ -0.05533 0.00686 0.00000 -0.00403 0.00000 158 4XY 0.01497 0.00038 0.00000 -0.01884 0.00000 159 4XZ 0.00000 0.00000 -0.00142 0.00000 0.00960 160 4YZ 0.00000 0.00000 -0.00963 0.00000 0.03703 51 52 53 54 55 V V V V V Eigenvalues -- 0.34991 0.36061 0.39367 0.41892 0.44265 1 1 C 1S 0.00841 -0.02457 0.00348 0.00000 0.01999 2 2S 0.00003 0.16600 -0.07274 0.00000 -0.05550 3 2PX -0.18428 -0.40142 0.21392 0.00000 0.21829 4 2PY 0.12947 -0.46485 -0.06568 0.00000 0.18688 5 2PZ 0.00000 0.00000 0.00000 -0.35575 0.00000 6 3S 0.06100 -0.09595 0.61834 0.00000 -0.34364 7 3PX 0.51030 0.87827 -0.55006 0.00000 -0.57980 8 3PY 0.06953 0.83540 0.07538 0.00000 -0.54695 9 3PZ 0.00000 0.00000 0.00000 0.87477 0.00000 10 4XX -0.03948 -0.03421 0.00344 0.00000 0.01549 11 4YY 0.03184 0.00481 0.05696 0.00000 -0.01670 12 4ZZ 0.02282 0.01888 -0.03400 0.00000 0.00846 13 4XY 0.00611 0.00802 0.01159 0.00000 -0.03006 14 4XZ 0.00000 0.00000 0.00000 0.04085 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.01239 0.00000 16 2 H 1S 0.03012 -0.06592 -0.09392 -0.07191 0.16355 17 2S -0.10022 -0.04983 -0.18460 -0.28630 0.11052 18 3PX 0.01266 0.01209 -0.00679 0.00756 -0.01161 19 3PY -0.00642 -0.00680 0.01465 0.01888 0.00703 20 3PZ -0.00010 0.00099 -0.00129 0.02247 0.00834 21 3 H 1S -0.20887 -0.27113 0.01391 0.00000 0.20744 22 2S -0.13705 -0.22292 0.13437 0.00000 0.36718 23 3PX 0.00779 0.01211 -0.01553 0.00000 -0.00287 24 3PY 0.00309 0.00562 0.00600 0.00000 -0.00435 25 3PZ 0.00000 0.00000 0.00000 0.01978 0.00000 26 4 H 1S 0.03012 -0.06592 -0.09392 0.07191 0.16355 27 2S -0.10022 -0.04983 -0.18460 0.28630 0.11052 28 3PX 0.01266 0.01209 -0.00679 -0.00756 -0.01161 29 3PY -0.00642 -0.00680 0.01465 -0.01888 0.00703 30 3PZ 0.00010 -0.00099 0.00129 0.02247 -0.00834 31 5 C 1S 0.02116 -0.01332 -0.00263 -0.01747 0.00073 32 2S -0.19254 0.04739 0.02271 0.03266 -0.03769 33 2PX 0.21738 -0.07919 0.14582 -0.03723 0.28106 34 2PY -0.28776 0.04456 -0.22136 -0.08701 0.21758 35 2PZ 0.28599 -0.29575 -0.09144 -0.29428 -0.00764 36 3S 0.34234 -0.15898 -0.30439 0.50655 0.01324 37 3PX -0.33494 0.19156 -0.41893 -0.00754 -0.71096 38 3PY 0.58051 0.11911 0.44482 0.10030 -0.51625 39 3PZ -0.47109 0.40562 0.26621 0.82151 0.04691 40 4XX 0.01251 0.00516 0.00889 -0.02514 0.00016 41 4YY -0.00905 -0.00769 -0.01578 -0.01131 -0.00328 42 4ZZ 0.00603 -0.02095 -0.01232 0.04102 -0.00650 43 4XY 0.02700 0.02886 0.03739 0.01613 0.00621 44 4XZ 0.01518 0.00728 -0.01483 0.02655 -0.02417 45 4YZ -0.00531 0.01527 0.02280 -0.02640 -0.01436 46 6 H 1S -0.00349 -0.08181 0.03273 -0.20023 -0.00810 47 2S -0.02465 0.01718 -0.15007 -0.43059 -0.00722 48 3PX 0.00214 0.00413 0.00134 0.01342 -0.00967 49 3PY 0.00004 0.00491 0.00575 -0.00232 -0.00828 50 3PZ 0.01051 0.00872 0.02537 0.02126 0.00111 51 7 H 1S 0.11734 0.03131 0.06489 -0.11394 -0.06293 52 2S 0.05663 0.15639 0.00911 -0.22010 -0.33302 53 3PX -0.01113 -0.00763 -0.02763 -0.00695 -0.01258 54 3PY 0.00624 0.00761 0.01882 0.01991 -0.02073 55 3PZ -0.00154 -0.00634 -0.01823 0.00136 0.00526 56 8 H 1S 0.11641 0.00431 0.13325 -0.18707 0.06034 57 2S -0.01303 -0.04408 0.28506 -0.03378 0.34003 58 3PX -0.00190 0.00288 -0.00821 -0.01211 -0.02324 59 3PY 0.01011 0.01019 0.00953 0.00847 -0.00118 60 3PZ 0.00640 0.00667 0.00472 0.00750 -0.00650 61 9 C 1S 0.04741 0.01688 -0.01746 0.00000 -0.01025 62 2S -0.09647 0.08532 0.16995 0.00000 0.00644 63 2PX -0.10468 0.44949 0.27600 0.00000 0.29592 64 2PY 0.23745 0.18271 -0.46759 0.00000 0.26109 65 2PZ 0.00000 0.00000 0.00000 0.01116 0.00000 66 3S -1.65170 -2.10974 0.12003 0.00000 -0.92030 67 3PX 0.44432 -0.49166 -1.13487 0.00000 -0.61239 68 3PY 0.72528 0.91425 1.25491 0.00000 0.14534 69 3PZ 0.00000 0.00000 0.00000 -0.03691 0.00000 70 4XX 0.01234 -0.03968 0.02348 0.00000 0.04311 71 4YY -0.00939 0.01466 0.00958 0.00000 -0.02498 72 4ZZ 0.02263 0.00604 -0.03192 0.00000 -0.02481 73 4XY -0.01298 -0.03256 -0.04022 0.00000 -0.00703 74 4XZ 0.00000 0.00000 0.00000 -0.01938 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00107 0.00000 76 10 H 1S 0.10153 0.02850 -0.20044 -0.00372 -0.18604 77 2S 0.00154 -0.02065 -0.46648 0.10647 -0.10955 78 3PX 0.00407 -0.00531 -0.01525 0.01478 -0.00606 79 3PY -0.00187 0.00263 0.02087 0.01757 -0.01661 80 3PZ -0.00519 0.00001 0.00454 0.00267 0.01702 81 11 H 1S 0.10153 0.02850 -0.20044 0.00372 -0.18604 82 2S 0.00154 -0.02065 -0.46648 -0.10647 -0.10955 83 3PX 0.00407 -0.00531 -0.01525 -0.01478 -0.00606 84 3PY -0.00187 0.00263 0.02087 -0.01757 -0.01661 85 3PZ 0.00519 -0.00001 -0.00454 0.00267 -0.01702 86 12 C 1S 0.02116 -0.01332 -0.00263 0.01747 0.00073 87 2S -0.19254 0.04739 0.02271 -0.03266 -0.03769 88 2PX 0.21738 -0.07919 0.14582 0.03723 0.28106 89 2PY -0.28776 0.04456 -0.22136 0.08701 0.21758 90 2PZ -0.28599 0.29575 0.09144 -0.29428 0.00764 91 3S 0.34234 -0.15898 -0.30439 -0.50655 0.01324 92 3PX -0.33494 0.19156 -0.41893 0.00754 -0.71096 93 3PY 0.58051 0.11911 0.44482 -0.10030 -0.51625 94 3PZ 0.47109 -0.40562 -0.26621 0.82151 -0.04691 95 4XX 0.01251 0.00516 0.00889 0.02514 0.00016 96 4YY -0.00905 -0.00769 -0.01578 0.01131 -0.00328 97 4ZZ 0.00603 -0.02095 -0.01232 -0.04102 -0.00650 98 4XY 0.02700 0.02886 0.03739 -0.01613 0.00621 99 4XZ -0.01518 -0.00728 0.01483 0.02655 0.02417 100 4YZ 0.00531 -0.01527 -0.02280 -0.02640 0.01436 101 13 H 1S 0.11641 0.00431 0.13325 0.18707 0.06034 102 2S -0.01303 -0.04408 0.28506 0.03378 0.34003 103 3PX -0.00190 0.00288 -0.00821 0.01211 -0.02324 104 3PY 0.01011 0.01019 0.00953 -0.00847 -0.00118 105 3PZ -0.00640 -0.00667 -0.00472 0.00750 0.00650 106 14 H 1S 0.11734 0.03131 0.06489 0.11394 -0.06293 107 2S 0.05663 0.15639 0.00911 0.22010 -0.33302 108 3PX -0.01113 -0.00763 -0.02763 0.00695 -0.01258 109 3PY 0.00624 0.00761 0.01882 -0.01991 -0.02073 110 3PZ 0.00154 0.00634 0.01823 0.00136 -0.00526 111 15 H 1S -0.00349 -0.08181 0.03273 0.20023 -0.00810 112 2S -0.02465 0.01718 -0.15007 0.43059 -0.00722 113 3PX 0.00214 0.00413 0.00134 -0.01342 -0.00967 114 3PY 0.00004 0.00491 0.00575 0.00232 -0.00828 115 3PZ -0.01051 -0.00872 -0.02537 0.02126 -0.00111 116 16 N 1S -0.01993 0.02078 -0.00201 0.00000 -0.00065 117 2S 0.30139 -0.43894 -0.09073 0.00000 -0.02364 118 2PX 0.05237 0.03414 0.12905 0.00000 0.05509 119 2PY -0.08576 -0.00694 0.29929 0.00000 0.09706 120 2PZ 0.00000 0.00000 0.00000 0.06460 0.00000 121 3S -1.05696 1.87382 0.51986 0.00000 0.14977 122 3PX -0.20456 -0.37868 -0.15707 0.00000 0.15579 123 3PY 0.24619 -0.01579 -0.96127 0.00000 0.04891 124 3PZ 0.00000 0.00000 0.00000 -0.36162 0.00000 125 4XX 0.04819 -0.03688 0.05303 0.00000 0.06544 126 4YY 0.06038 0.00398 -0.01406 0.00000 -0.06187 127 4ZZ -0.03357 -0.07101 -0.06793 0.00000 -0.00790 128 4XY 0.04388 0.03297 0.02789 0.00000 -0.01920 129 4XZ 0.00000 0.00000 0.00000 0.04129 0.00000 130 4YZ 0.00000 0.00000 0.00000 -0.06667 0.00000 131 17 C 1S -0.04259 -0.04806 0.04140 0.00000 -0.01293 132 2S 0.05964 0.01981 -0.30905 0.00000 -0.39850 133 2PX -0.37900 -0.04601 -0.32201 0.00000 0.08226 134 2PY 0.19343 -0.00071 -0.03536 0.00000 -0.14854 135 2PZ 0.00000 0.00000 0.00000 -0.65361 0.00000 136 3S -0.55896 -0.29684 1.68516 0.00000 -1.03114 137 3PX 1.34663 1.19588 0.39833 0.00000 0.78233 138 3PY 2.15485 2.22011 -0.87965 0.00000 1.94721 139 3PZ 0.00000 0.00000 0.00000 0.86798 0.00000 140 4XX 0.00504 0.01977 0.01587 0.00000 -0.01097 141 4YY -0.05028 -0.06963 0.04470 0.00000 -0.11221 142 4ZZ 0.01549 0.00462 -0.06076 0.00000 -0.00690 143 4XY -0.02998 -0.02014 0.06056 0.00000 -0.06196 144 4XZ 0.00000 0.00000 0.00000 -0.00962 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.02145 0.00000 146 18 N 1S -0.03942 -0.03161 0.02428 0.00000 -0.04993 147 2S 0.05570 0.05037 -0.04228 0.00000 0.21661 148 2PX -0.11672 -0.03496 0.00386 0.00000 -0.07573 149 2PY -0.10647 -0.14116 0.16691 0.00000 -0.21725 150 2PZ 0.00000 0.00000 0.00000 -0.16403 0.00000 151 3S 2.16348 2.01342 -1.17055 0.00000 1.89521 152 3PX 0.35648 0.21358 -0.37092 0.00000 0.41014 153 3PY 0.85417 0.78708 -0.63127 0.00000 1.12798 154 3PZ 0.00000 0.00000 0.00000 0.01060 0.00000 155 4XX -0.02677 -0.00554 -0.00766 0.00000 0.03367 156 4YY 0.06243 0.04761 -0.03531 0.00000 0.07966 157 4ZZ -0.01757 -0.01465 0.01069 0.00000 0.01180 158 4XY 0.00328 0.02607 -0.04287 0.00000 0.04541 159 4XZ 0.00000 0.00000 0.00000 -0.02380 0.00000 160 4YZ 0.00000 0.00000 0.00000 -0.04568 0.00000 56 57 58 59 60 V V V V V Eigenvalues -- 0.47140 0.49045 0.52001 0.52643 0.54753 1 1 C 1S -0.02511 0.00000 -0.00097 -0.00765 0.00000 2 2S 0.04786 0.00000 -0.00640 0.07493 0.00000 3 2PX 0.14095 0.00000 -0.05239 0.21696 0.00000 4 2PY -0.27261 0.00000 0.04943 -0.10921 0.00000 5 2PZ 0.00000 -0.19784 0.00000 0.00000 0.36772 6 3S -0.02105 0.00000 -0.15847 -0.39012 0.00000 7 3PX -0.28535 0.00000 0.25121 -0.70537 0.00000 8 3PY 1.01987 0.00000 -0.03068 0.42549 0.00000 9 3PZ 0.00000 0.56066 0.00000 0.00000 -1.11247 10 4XX 0.00024 0.00000 0.01218 -0.07061 0.00000 11 4YY -0.01696 0.00000 -0.02226 0.01323 0.00000 12 4ZZ -0.02961 0.00000 -0.00664 0.03487 0.00000 13 4XY -0.02011 0.00000 -0.00343 -0.07902 0.00000 14 4XZ 0.00000 0.00688 0.00000 0.00000 -0.00196 15 4YZ 0.00000 -0.01165 0.00000 0.00000 -0.10463 16 2 H 1S -0.20576 -0.12754 -0.00343 0.14987 -0.21704 17 2S -0.31012 -0.21661 0.08846 -0.29680 0.72869 18 3PX -0.01112 -0.00993 -0.00346 0.00074 -0.01310 19 3PY -0.00013 -0.01459 -0.00572 0.02836 -0.05340 20 3PZ -0.00735 0.01386 -0.00387 0.00400 -0.02499 21 3 H 1S -0.08288 0.00000 0.02875 -0.25790 0.00000 22 2S 0.06098 0.00000 -0.14818 0.69308 0.00000 23 3PX -0.02768 0.00000 0.00759 -0.04204 0.00000 24 3PY -0.00819 0.00000 0.00501 -0.06050 0.00000 25 3PZ 0.00000 0.00456 0.00000 0.00000 -0.00777 26 4 H 1S -0.20576 0.12754 -0.00343 0.14987 0.21704 27 2S -0.31012 0.21661 0.08846 -0.29680 -0.72869 28 3PX -0.01112 0.00993 -0.00346 0.00074 0.01310 29 3PY -0.00013 0.01459 -0.00572 0.02836 0.05340 30 3PZ 0.00735 0.01386 0.00387 -0.00400 -0.02499 31 5 C 1S 0.02225 -0.02319 0.01087 -0.01185 -0.02488 32 2S -0.06904 0.00614 -0.14453 0.10671 0.13452 33 2PX 0.14157 0.12606 0.12279 0.16665 -0.22882 34 2PY -0.17989 0.12588 0.18925 0.00855 -0.00771 35 2PZ 0.06158 -0.21925 0.04876 -0.09789 0.10297 36 3S -0.15680 0.03325 0.25001 -0.44812 -0.73294 37 3PX -0.39182 -0.15050 -0.26475 -0.52448 0.75054 38 3PY 0.63694 -0.34503 -0.31489 -0.17315 -0.26272 39 3PZ -0.22533 0.79816 -0.11684 0.41252 0.02605 40 4XX -0.00122 0.01522 -0.00809 -0.05627 -0.00813 41 4YY 0.02677 -0.01606 0.03211 0.01034 0.01445 42 4ZZ -0.00464 -0.05189 -0.02109 0.01695 -0.07549 43 4XY 0.01605 0.00611 0.02310 0.03014 0.00252 44 4XZ -0.00769 -0.00805 -0.00078 -0.06673 -0.00165 45 4YZ -0.00685 -0.01432 -0.01270 0.01304 0.03772 46 6 H 1S 0.03312 -0.31302 -0.04080 0.13373 -0.10930 47 2S -0.08695 -0.22848 0.09923 -0.27926 0.37309 48 3PX -0.01206 -0.01922 0.00066 -0.00321 0.00925 49 3PY 0.01676 0.00433 0.00300 -0.01431 0.01315 50 3PZ 0.00611 -0.02242 -0.00717 0.02466 -0.04264 51 7 H 1S 0.26662 -0.13208 0.14920 0.07007 0.04231 52 2S 0.33996 -0.14141 -0.36025 -0.18909 0.00443 53 3PX 0.01292 0.00018 -0.00780 0.00111 0.01476 54 3PY -0.01112 -0.00021 -0.03147 -0.00650 0.01147 55 3PZ 0.02566 0.01438 0.00752 0.01960 -0.01022 56 8 H 1S 0.09271 -0.03072 0.00385 -0.24068 -0.06919 57 2S 0.25628 -0.08237 0.11039 0.54313 -0.24541 58 3PX -0.00182 -0.02170 -0.00534 -0.03813 0.01030 59 3PY 0.01224 0.00340 0.00684 0.02614 -0.00794 60 3PZ -0.00602 0.00040 -0.00321 -0.04965 0.00777 61 9 C 1S -0.00711 0.00000 0.00650 0.02829 0.00000 62 2S -0.01736 0.00000 0.02781 -0.11523 0.00000 63 2PX -0.06056 0.00000 0.01124 0.09102 0.00000 64 2PY -0.04281 0.00000 0.02856 0.00264 0.00000 65 2PZ 0.00000 -0.35881 0.00000 0.00000 0.37574 66 3S 0.13485 0.00000 -1.00019 1.47582 0.00000 67 3PX 0.46411 0.00000 0.13871 0.29505 0.00000 68 3PY 0.23019 0.00000 0.61379 -0.42893 0.00000 69 3PZ 0.00000 0.95839 0.00000 0.00000 -1.01371 70 4XX 0.03033 0.00000 0.01441 0.12552 0.00000 71 4YY -0.00241 0.00000 -0.03930 -0.00043 0.00000 72 4ZZ -0.02515 0.00000 0.00972 -0.01091 0.00000 73 4XY 0.00332 0.00000 -0.03242 0.00591 0.00000 74 4XZ 0.00000 0.04715 0.00000 0.00000 0.05950 75 4YZ 0.00000 -0.01687 0.00000 0.00000 -0.07916 76 10 H 1S -0.12965 0.13511 -0.04462 0.08887 0.32657 77 2S -0.06075 0.28892 -0.07246 0.00881 -0.75838 78 3PX 0.00451 -0.03012 -0.00402 -0.01995 -0.03635 79 3PY -0.00842 -0.01859 -0.00896 0.01314 0.02592 80 3PZ 0.00553 0.02415 0.00034 -0.01033 -0.02478 81 11 H 1S -0.12965 -0.13511 -0.04462 0.08887 -0.32657 82 2S -0.06075 -0.28892 -0.07246 0.00881 0.75838 83 3PX 0.00451 0.03012 -0.00402 -0.01995 0.03635 84 3PY -0.00842 0.01859 -0.00896 0.01314 -0.02592 85 3PZ -0.00553 0.02415 -0.00034 0.01033 -0.02478 86 12 C 1S 0.02225 0.02319 0.01087 -0.01185 0.02488 87 2S -0.06904 -0.00614 -0.14453 0.10671 -0.13452 88 2PX 0.14157 -0.12606 0.12279 0.16665 0.22882 89 2PY -0.17989 -0.12588 0.18925 0.00855 0.00771 90 2PZ -0.06158 -0.21925 -0.04876 0.09789 0.10297 91 3S -0.15680 -0.03325 0.25001 -0.44812 0.73294 92 3PX -0.39182 0.15050 -0.26475 -0.52448 -0.75054 93 3PY 0.63694 0.34503 -0.31489 -0.17315 0.26272 94 3PZ 0.22533 0.79816 0.11684 -0.41252 0.02605 95 4XX -0.00122 -0.01522 -0.00809 -0.05627 0.00813 96 4YY 0.02677 0.01606 0.03211 0.01034 -0.01445 97 4ZZ -0.00464 0.05189 -0.02109 0.01695 0.07549 98 4XY 0.01605 -0.00611 0.02310 0.03014 -0.00252 99 4XZ 0.00769 -0.00805 0.00078 0.06673 -0.00165 100 4YZ 0.00685 -0.01432 0.01270 -0.01304 0.03772 101 13 H 1S 0.09271 0.03072 0.00385 -0.24068 0.06919 102 2S 0.25628 0.08237 0.11039 0.54313 0.24541 103 3PX -0.00182 0.02170 -0.00534 -0.03813 -0.01030 104 3PY 0.01224 -0.00340 0.00684 0.02614 0.00794 105 3PZ 0.00602 0.00040 0.00321 0.04965 0.00777 106 14 H 1S 0.26662 0.13208 0.14920 0.07007 -0.04231 107 2S 0.33996 0.14141 -0.36025 -0.18909 -0.00443 108 3PX 0.01292 -0.00018 -0.00780 0.00111 -0.01476 109 3PY -0.01112 0.00021 -0.03147 -0.00650 -0.01147 110 3PZ -0.02566 0.01438 -0.00752 -0.01960 -0.01022 111 15 H 1S 0.03312 0.31302 -0.04080 0.13373 0.10930 112 2S -0.08695 0.22848 0.09923 -0.27926 -0.37309 113 3PX -0.01206 0.01922 0.00066 -0.00321 -0.00925 114 3PY 0.01676 -0.00433 0.00300 -0.01431 -0.01315 115 3PZ -0.00611 -0.02242 0.00717 -0.02466 -0.04264 116 16 N 1S -0.00076 0.00000 -0.00128 0.00115 0.00000 117 2S 0.07511 0.00000 -0.00289 -0.00849 0.00000 118 2PX -0.09827 0.00000 0.00622 -0.74244 0.00000 119 2PY -0.40472 0.00000 -0.09308 0.03213 0.00000 120 2PZ 0.00000 -0.48585 0.00000 0.00000 -0.56074 121 3S -0.46051 0.00000 0.00497 0.16844 0.00000 122 3PX 0.47911 0.00000 0.02535 1.84624 0.00000 123 3PY 0.56475 0.00000 0.30699 -0.06390 0.00000 124 3PZ 0.00000 0.59048 0.00000 0.00000 1.64420 125 4XX 0.02141 0.00000 0.01422 0.07491 0.00000 126 4YY 0.02295 0.00000 -0.01714 -0.03430 0.00000 127 4ZZ -0.02777 0.00000 0.00084 -0.03380 0.00000 128 4XY 0.01776 0.00000 0.01564 -0.00345 0.00000 129 4XZ 0.00000 0.00146 0.00000 0.00000 -0.02259 130 4YZ 0.00000 -0.01715 0.00000 0.00000 0.04423 131 17 C 1S 0.00490 0.00000 -0.01840 -0.00908 0.00000 132 2S -0.15897 0.00000 0.55271 0.29693 0.00000 133 2PX 0.55171 0.00000 -0.21054 -0.05836 0.00000 134 2PY -0.16444 0.00000 -0.58949 0.13343 0.00000 135 2PZ 0.00000 0.33792 0.00000 0.00000 -0.20255 136 3S -0.07416 0.00000 1.22319 -0.59867 0.00000 137 3PX -0.53024 0.00000 0.51176 -0.16019 0.00000 138 3PY 0.74738 0.00000 1.08223 -0.75633 0.00000 139 3PZ 0.00000 -0.70978 0.00000 0.00000 0.45183 140 4XX -0.04634 0.00000 0.01481 -0.00883 0.00000 141 4YY 0.01701 0.00000 0.04814 0.00533 0.00000 142 4ZZ -0.01331 0.00000 0.02239 0.03958 0.00000 143 4XY -0.01907 0.00000 -0.00152 -0.01027 0.00000 144 4XZ 0.00000 0.01136 0.00000 0.00000 -0.00445 145 4YZ 0.00000 -0.03249 0.00000 0.00000 0.04951 146 18 N 1S -0.01787 0.00000 0.05435 0.00722 0.00000 147 2S 0.05110 0.00000 -0.02640 -0.02160 0.00000 148 2PX 0.18858 0.00000 0.19520 -0.09389 0.00000 149 2PY -0.09534 0.00000 0.16541 0.03807 0.00000 150 2PZ 0.00000 0.27547 0.00000 0.00000 -0.19961 151 3S 0.46368 0.00000 -0.24646 -0.34988 0.00000 152 3PX 0.02753 0.00000 -0.64449 0.02002 0.00000 153 3PY 0.34926 0.00000 -1.17078 -0.12460 0.00000 154 3PZ 0.00000 -0.10782 0.00000 0.00000 0.12771 155 4XX 0.03684 0.00000 -0.02309 -0.01032 0.00000 156 4YY -0.03058 0.00000 0.06067 0.00631 0.00000 157 4ZZ 0.00769 0.00000 -0.03784 0.00052 0.00000 158 4XY 0.03032 0.00000 0.05208 0.00159 0.00000 159 4XZ 0.00000 0.00994 0.00000 0.00000 -0.01427 160 4YZ 0.00000 0.01933 0.00000 0.00000 -0.01264 61 62 63 64 65 V V V V V Eigenvalues -- 0.57859 0.58816 0.60939 0.61922 0.63650 1 1 C 1S 0.00863 -0.00225 0.00000 0.00000 -0.04333 2 2S -0.21080 -0.05253 0.00000 0.00000 -0.09929 3 2PX 0.24813 -0.40476 0.00000 0.00000 -0.19011 4 2PY -0.07743 0.14994 0.00000 0.00000 0.20922 5 2PZ 0.00000 0.00000 0.15614 0.48540 0.00000 6 3S 1.01501 0.20768 0.00000 0.00000 0.32054 7 3PX -0.86650 1.29489 0.00000 0.00000 0.74941 8 3PY 0.02504 -0.53874 0.00000 0.00000 -0.03958 9 3PZ 0.00000 0.00000 -0.58812 -1.52107 0.00000 10 4XX -0.01348 0.00012 0.00000 0.00000 0.00662 11 4YY 0.09840 -0.01830 0.00000 0.00000 -0.03501 12 4ZZ -0.05456 0.01161 0.00000 0.00000 -0.07089 13 4XY -0.00472 0.05421 0.00000 0.00000 0.03176 14 4XZ 0.00000 0.00000 -0.00415 -0.03637 0.00000 15 4YZ 0.00000 0.00000 -0.04643 -0.05949 0.00000 16 2 H 1S -0.08484 0.02896 -0.08682 0.02923 -0.35908 17 2S -0.30694 0.36787 0.43894 0.77748 0.27523 18 3PX -0.01540 0.02479 0.00263 -0.00699 0.01178 19 3PY 0.03655 -0.01780 -0.02139 -0.02736 -0.01996 20 3PZ -0.00577 -0.00308 -0.01035 -0.03649 -0.03423 21 3 H 1S -0.03232 -0.11718 0.00000 0.00000 -0.22650 22 2S 0.30752 -0.74936 0.00000 0.00000 -0.58776 23 3PX -0.02101 0.03919 0.00000 0.00000 -0.00201 24 3PY -0.01451 0.01790 0.00000 0.00000 0.00036 25 3PZ 0.00000 0.00000 -0.00575 -0.02837 0.00000 26 4 H 1S -0.08484 0.02896 0.08682 -0.02923 -0.35908 27 2S -0.30694 0.36787 -0.43894 -0.77748 0.27523 28 3PX -0.01540 0.02479 -0.00263 0.00699 0.01178 29 3PY 0.03655 -0.01780 0.02139 0.02736 -0.01996 30 3PZ 0.00577 0.00308 -0.01035 -0.03649 0.03423 31 5 C 1S -0.00744 -0.00057 0.00131 0.00139 -0.03797 32 2S -0.25777 -0.16142 0.07110 -0.03280 -0.05929 33 2PX -0.15005 0.22008 -0.15061 0.18975 0.07482 34 2PY -0.10165 0.25502 -0.22651 -0.47111 -0.01169 35 2PZ -0.01256 0.02169 -0.02352 -0.37054 0.11315 36 3S 0.27120 0.32560 -0.33693 0.12416 0.36677 37 3PX 0.68664 -0.58997 0.52520 -0.59300 -0.11116 38 3PY 0.46744 -0.65929 0.44829 1.56658 -0.21878 39 3PZ 0.36619 0.06321 0.12411 1.12764 0.02101 40 4XX -0.02080 -0.02713 0.06683 -0.02429 -0.07516 41 4YY -0.03091 0.02104 -0.06271 -0.04985 0.00200 42 4ZZ -0.01153 -0.01552 -0.00361 0.07622 -0.00038 43 4XY 0.02920 0.03329 -0.04595 0.05249 0.00357 44 4XZ 0.02816 -0.01521 -0.00385 0.00264 0.00398 45 4YZ 0.06598 -0.00875 0.02554 0.02851 -0.03398 46 6 H 1S 0.04988 -0.03329 0.02353 0.00020 -0.27279 47 2S -0.32891 0.00933 -0.07385 -1.23369 0.04353 48 3PX 0.03340 0.00122 -0.01786 0.00069 0.01700 49 3PY 0.00896 -0.00855 0.00382 0.01724 -0.01144 50 3PZ 0.01810 0.00074 -0.00434 0.06845 -0.02000 51 7 H 1S -0.02564 0.06122 -0.22578 0.04943 -0.18708 52 2S 0.35472 -0.70393 0.74732 0.75945 -0.25731 53 3PX -0.00564 -0.02473 0.01142 -0.01464 0.01043 54 3PY 0.02037 -0.03253 0.03810 0.04451 0.01272 55 3PZ -0.03764 0.00020 -0.00379 -0.00262 0.01290 56 8 H 1S -0.13879 -0.03942 0.14871 -0.02554 -0.41534 57 2S -0.41749 0.31936 -0.50048 0.40697 0.26085 58 3PX 0.01353 -0.02167 0.01922 -0.01993 -0.03563 59 3PY 0.01697 0.00975 -0.01642 0.03675 0.00298 60 3PZ 0.00894 -0.01043 -0.00317 0.01088 -0.00956 61 9 C 1S 0.00298 0.01734 0.00000 0.00000 -0.03033 62 2S -0.31575 -0.09278 0.00000 0.00000 -0.00343 63 2PX -0.20698 -0.06470 0.00000 0.00000 -0.22501 64 2PY 0.04190 -0.37972 0.00000 0.00000 -0.07712 65 2PZ 0.00000 0.00000 -0.57629 0.21415 0.00000 66 3S -0.12177 0.27093 0.00000 0.00000 -0.52045 67 3PX 0.90545 0.15625 0.00000 0.00000 0.59621 68 3PY 0.25831 1.39206 0.00000 0.00000 0.75889 69 3PZ 0.00000 0.00000 1.51243 -0.63766 0.00000 70 4XX -0.02251 -0.01592 0.00000 0.00000 0.03334 71 4YY -0.05924 0.04173 0.00000 0.00000 -0.05198 72 4ZZ 0.06406 -0.00730 0.00000 0.00000 -0.04295 73 4XY -0.04951 -0.06377 0.00000 0.00000 -0.00268 74 4XZ 0.00000 0.00000 -0.03582 0.02665 0.00000 75 4YZ 0.00000 0.00000 0.14252 -0.02246 0.00000 76 10 H 1S 0.21870 0.07264 -0.32560 0.03392 -0.29360 77 2S -0.21587 -0.44562 1.15455 -0.41020 0.05989 78 3PX -0.00690 -0.01219 -0.00240 -0.00914 0.00192 79 3PY -0.01898 0.03755 -0.05554 0.00529 -0.01644 80 3PZ -0.01841 -0.00774 0.03693 -0.01535 0.02104 81 11 H 1S 0.21870 0.07264 0.32560 -0.03392 -0.29360 82 2S -0.21587 -0.44562 -1.15455 0.41020 0.05989 83 3PX -0.00690 -0.01219 0.00240 0.00914 0.00192 84 3PY -0.01898 0.03755 0.05554 -0.00529 -0.01644 85 3PZ 0.01841 0.00774 0.03693 -0.01535 -0.02104 86 12 C 1S -0.00744 -0.00057 -0.00131 -0.00139 -0.03797 87 2S -0.25777 -0.16142 -0.07110 0.03280 -0.05929 88 2PX -0.15005 0.22008 0.15061 -0.18975 0.07482 89 2PY -0.10165 0.25502 0.22651 0.47111 -0.01169 90 2PZ 0.01256 -0.02169 -0.02352 -0.37054 -0.11315 91 3S 0.27120 0.32560 0.33693 -0.12416 0.36677 92 3PX 0.68664 -0.58997 -0.52520 0.59300 -0.11116 93 3PY 0.46744 -0.65929 -0.44829 -1.56658 -0.21878 94 3PZ -0.36619 -0.06321 0.12411 1.12764 -0.02101 95 4XX -0.02080 -0.02713 -0.06683 0.02429 -0.07516 96 4YY -0.03091 0.02104 0.06271 0.04985 0.00200 97 4ZZ -0.01153 -0.01552 0.00361 -0.07622 -0.00038 98 4XY 0.02920 0.03329 0.04595 -0.05249 0.00357 99 4XZ -0.02816 0.01521 -0.00385 0.00264 -0.00398 100 4YZ -0.06598 0.00875 0.02554 0.02851 0.03398 101 13 H 1S -0.13879 -0.03942 -0.14871 0.02554 -0.41534 102 2S -0.41749 0.31936 0.50048 -0.40697 0.26085 103 3PX 0.01353 -0.02167 -0.01922 0.01993 -0.03563 104 3PY 0.01697 0.00975 0.01642 -0.03675 0.00298 105 3PZ -0.00894 0.01043 -0.00317 0.01088 0.00956 106 14 H 1S -0.02564 0.06122 0.22578 -0.04943 -0.18708 107 2S 0.35472 -0.70393 -0.74732 -0.75945 -0.25731 108 3PX -0.00564 -0.02473 -0.01142 0.01464 0.01043 109 3PY 0.02037 -0.03253 -0.03810 -0.04451 0.01272 110 3PZ 0.03764 -0.00020 -0.00379 -0.00262 -0.01290 111 15 H 1S 0.04988 -0.03329 -0.02353 -0.00020 -0.27279 112 2S -0.32891 0.00933 0.07385 1.23369 0.04353 113 3PX 0.03340 0.00122 0.01786 -0.00069 0.01700 114 3PY 0.00896 -0.00855 -0.00382 -0.01724 -0.01144 115 3PZ -0.01810 -0.00074 -0.00434 0.06845 0.02000 116 16 N 1S 0.00581 -0.00161 0.00000 0.00000 0.01434 117 2S 0.01087 -0.00295 0.00000 0.00000 -0.27786 118 2PX -0.08814 -0.06809 0.00000 0.00000 -0.12902 119 2PY 0.47979 0.09375 0.00000 0.00000 -0.10159 120 2PZ 0.00000 0.00000 -0.15078 0.04559 0.00000 121 3S -0.58071 -0.07425 0.00000 0.00000 0.05456 122 3PX 0.27758 0.08613 0.00000 0.00000 0.26767 123 3PY -1.30827 -0.19972 0.00000 0.00000 0.20956 124 3PZ 0.00000 0.00000 0.26861 -0.14269 0.00000 125 4XX -0.02717 -0.00667 0.00000 0.00000 -0.02526 126 4YY 0.04867 0.00762 0.00000 0.00000 -0.03733 127 4ZZ -0.02592 -0.00828 0.00000 0.00000 -0.03707 128 4XY 0.05244 0.01858 0.00000 0.00000 -0.02255 129 4XZ 0.00000 0.00000 -0.01853 0.00825 0.00000 130 4YZ 0.00000 0.00000 0.00738 -0.00168 0.00000 131 17 C 1S -0.02477 0.01246 0.00000 0.00000 0.00365 132 2S -0.35607 -0.26131 0.00000 0.00000 -0.54092 133 2PX -0.11029 -0.02663 0.00000 0.00000 -0.09032 134 2PY -0.36220 0.23687 0.00000 0.00000 -0.21118 135 2PZ 0.00000 0.00000 0.16950 0.14541 0.00000 136 3S 0.62261 1.27548 0.00000 0.00000 1.24565 137 3PX 0.27736 0.27416 0.00000 0.00000 0.27674 138 3PY 1.33743 -0.34230 0.00000 0.00000 0.92783 139 3PZ 0.00000 0.00000 -0.70346 -0.06808 0.00000 140 4XX -0.00540 -0.01848 0.00000 0.00000 -0.02447 141 4YY -0.08909 0.07042 0.00000 0.00000 -0.02638 142 4ZZ -0.00010 -0.04211 0.00000 0.00000 -0.01997 143 4XY -0.05350 0.02164 0.00000 0.00000 0.00857 144 4XZ 0.00000 0.00000 0.01693 0.01099 0.00000 145 4YZ 0.00000 0.00000 -0.00609 -0.01372 0.00000 146 18 N 1S 0.00485 -0.00652 0.00000 0.00000 -0.00182 147 2S 0.06957 -0.00945 0.00000 0.00000 0.01261 148 2PX 0.22374 0.55317 0.00000 0.00000 -0.24513 149 2PY -0.29950 -0.19762 0.00000 0.00000 0.05763 150 2PZ 0.00000 0.00000 -0.57426 0.10530 0.00000 151 3S 0.54585 -0.40694 0.00000 0.00000 0.25529 152 3PX -0.15860 -0.71253 0.00000 0.00000 0.33135 153 3PY 0.33042 0.27065 0.00000 0.00000 -0.06485 154 3PZ 0.00000 0.00000 0.86037 -0.14197 0.00000 155 4XX 0.01547 0.00906 0.00000 0.00000 -0.00144 156 4YY 0.07897 -0.06039 0.00000 0.00000 0.00922 157 4ZZ -0.00001 0.02653 0.00000 0.00000 0.00872 158 4XY 0.03290 -0.03765 0.00000 0.00000 -0.00579 159 4XZ 0.00000 0.00000 0.01099 0.01670 0.00000 160 4YZ 0.00000 0.00000 -0.00943 0.01401 0.00000 66 67 68 69 70 V V V V V Eigenvalues -- 0.64203 0.66898 0.68195 0.68248 0.69543 1 1 C 1S 0.00000 0.01611 0.01412 0.00000 0.00000 2 2S 0.00000 -0.17183 -0.39599 0.00000 0.00000 3 2PX 0.00000 -0.37946 0.01802 0.00000 0.00000 4 2PY 0.00000 0.07216 -0.01716 0.00000 0.00000 5 2PZ 0.21194 0.00000 0.00000 0.36946 0.14098 6 3S 0.00000 0.18186 0.75502 0.00000 0.00000 7 3PX 0.00000 0.92598 0.45832 0.00000 0.00000 8 3PY 0.00000 -0.18579 0.04328 0.00000 0.00000 9 3PZ -0.87066 0.00000 0.00000 -0.42379 -0.38630 10 4XX 0.00000 0.16550 -0.10739 0.00000 0.00000 11 4YY 0.00000 -0.06957 -0.03165 0.00000 0.00000 12 4ZZ 0.00000 -0.08547 0.13024 0.00000 0.00000 13 4XY 0.00000 0.02122 0.02737 0.00000 0.00000 14 4XZ -0.08059 0.00000 0.00000 0.17036 0.05223 15 4YZ 0.01786 0.00000 0.00000 -0.11643 -0.07023 16 2 H 1S 0.23430 -0.10914 0.25567 -0.50050 -0.21928 17 2S 0.18629 0.46810 -0.40237 0.87159 0.54720 18 3PX -0.01521 -0.01890 0.02974 0.05868 0.00905 19 3PY -0.00603 -0.00526 -0.01967 -0.01584 -0.00853 20 3PZ -0.01507 -0.01857 0.04829 -0.01876 -0.01480 21 3 H 1S 0.00000 0.55350 -0.39997 0.00000 0.00000 22 2S 0.00000 -1.34409 0.01616 0.00000 0.00000 23 3PX 0.00000 0.06557 -0.00091 0.00000 0.00000 24 3PY 0.00000 -0.00294 0.00592 0.00000 0.00000 25 3PZ -0.05169 0.00000 0.00000 0.06085 0.03002 26 4 H 1S -0.23430 -0.10914 0.25567 0.50050 0.21928 27 2S -0.18629 0.46810 -0.40237 -0.87159 -0.54720 28 3PX 0.01521 -0.01890 0.02974 -0.05868 -0.00905 29 3PY 0.00603 -0.00526 -0.01967 0.01584 0.00853 30 3PZ -0.01507 0.01857 -0.04829 -0.01876 -0.01480 31 5 C 1S 0.00154 0.01006 -0.01027 -0.00928 0.00628 32 2S -0.10360 0.00208 -0.28865 -0.00931 -0.24737 33 2PX -0.34674 0.14414 0.03242 -0.12487 -0.08858 34 2PY -0.02542 -0.04605 -0.17089 0.09332 -0.10398 35 2PZ 0.09393 -0.12370 -0.10285 0.05481 -0.10006 36 3S 0.29479 -0.03689 0.65177 0.37966 0.53940 37 3PX 1.08753 -0.47213 -0.23126 -0.03128 0.55760 38 3PY 0.36302 0.04535 0.25343 -0.06514 0.14593 39 3PZ -0.21355 0.08602 0.16878 -0.21602 0.07631 40 4XX 0.04866 -0.04963 0.03850 0.08642 -0.04685 41 4YY 0.02134 0.03980 -0.10851 -0.08504 -0.01397 42 4ZZ -0.07226 0.03193 0.02472 -0.00219 0.05058 43 4XY 0.05821 -0.01557 -0.07555 0.01298 -0.10259 44 4XZ 0.08380 -0.02909 -0.05282 0.00568 -0.02958 45 4YZ -0.01551 0.00831 -0.00239 -0.07386 0.10302 46 6 H 1S -0.30181 0.20408 0.12197 -0.20173 0.53093 47 2S 0.57755 -0.32742 -0.53372 0.30267 -0.75287 48 3PX 0.03593 -0.00120 -0.05185 -0.00920 -0.00759 49 3PY 0.00618 0.02182 -0.01956 -0.04296 0.03506 50 3PZ -0.02056 0.01866 0.02036 0.00057 0.01656 51 7 H 1S 0.27969 0.10436 -0.44222 -0.19886 -0.16227 52 2S 0.05604 -0.11463 0.56110 0.12132 0.34416 53 3PX -0.01576 0.01329 0.02481 -0.03800 0.04646 54 3PY 0.00669 -0.01407 0.01888 0.01642 -0.00794 55 3PZ -0.00942 0.01398 0.01584 0.02951 -0.03939 56 8 H 1S 0.07567 -0.09041 0.15800 0.31259 -0.17521 57 2S -0.88429 0.52506 -0.23844 -0.45204 -0.25472 58 3PX 0.04344 -0.01431 0.00566 0.02141 0.01314 59 3PY 0.03368 -0.01079 -0.01912 -0.00560 -0.04736 60 3PZ 0.03458 -0.01056 -0.01660 -0.00348 -0.01686 61 9 C 1S 0.00000 0.00696 0.00198 0.00000 0.00000 62 2S 0.00000 -0.55266 -0.44723 0.00000 0.00000 63 2PX 0.00000 0.15079 -0.06734 0.00000 0.00000 64 2PY 0.00000 -0.39129 -0.27504 0.00000 0.00000 65 2PZ -0.47082 0.00000 0.00000 0.19808 -0.38729 66 3S 0.00000 1.43809 0.33107 0.00000 0.00000 67 3PX 0.00000 -0.04713 0.71936 0.00000 0.00000 68 3PY 0.00000 0.82750 1.21997 0.00000 0.00000 69 3PZ 1.41906 0.00000 0.00000 -0.54554 1.13999 70 4XX 0.00000 -0.04803 -0.03956 0.00000 0.00000 71 4YY 0.00000 -0.05940 0.00017 0.00000 0.00000 72 4ZZ 0.00000 0.10318 -0.00909 0.00000 0.00000 73 4XY 0.00000 -0.05791 -0.01801 0.00000 0.00000 74 4XZ -0.07029 0.00000 0.00000 -0.06112 -0.01056 75 4YZ 0.02436 0.00000 0.00000 0.04345 -0.03419 76 10 H 1S -0.06954 0.35812 0.00445 -0.19537 0.09130 77 2S 0.89589 -0.94649 -0.43039 0.06679 0.50039 78 3PX 0.03247 -0.01635 -0.00148 0.01596 0.01667 79 3PY 0.00838 0.00000 0.01840 -0.00364 0.00526 80 3PZ 0.04078 -0.05736 -0.01272 -0.01824 0.02813 81 11 H 1S 0.06954 0.35812 0.00445 0.19537 -0.09130 82 2S -0.89589 -0.94649 -0.43039 -0.06679 -0.50039 83 3PX -0.03247 -0.01635 -0.00148 -0.01596 -0.01667 84 3PY -0.00838 0.00000 0.01840 0.00364 -0.00526 85 3PZ 0.04078 0.05736 0.01272 -0.01824 0.02813 86 12 C 1S -0.00154 0.01006 -0.01027 0.00928 -0.00628 87 2S 0.10360 0.00208 -0.28865 0.00931 0.24737 88 2PX 0.34674 0.14414 0.03242 0.12487 0.08858 89 2PY 0.02542 -0.04605 -0.17089 -0.09332 0.10398 90 2PZ 0.09393 0.12370 0.10285 0.05481 -0.10006 91 3S -0.29479 -0.03689 0.65177 -0.37966 -0.53940 92 3PX -1.08753 -0.47213 -0.23126 0.03128 -0.55760 93 3PY -0.36302 0.04535 0.25343 0.06514 -0.14593 94 3PZ -0.21355 -0.08602 -0.16878 -0.21602 0.07631 95 4XX -0.04866 -0.04963 0.03850 -0.08642 0.04685 96 4YY -0.02134 0.03980 -0.10851 0.08504 0.01397 97 4ZZ 0.07226 0.03193 0.02472 0.00219 -0.05058 98 4XY -0.05821 -0.01557 -0.07555 -0.01298 0.10259 99 4XZ 0.08380 0.02909 0.05282 0.00568 -0.02958 100 4YZ -0.01551 -0.00831 0.00239 -0.07386 0.10302 101 13 H 1S -0.07567 -0.09041 0.15800 -0.31259 0.17521 102 2S 0.88429 0.52506 -0.23844 0.45204 0.25472 103 3PX -0.04344 -0.01431 0.00566 -0.02141 -0.01314 104 3PY -0.03368 -0.01079 -0.01912 0.00560 0.04736 105 3PZ 0.03458 0.01056 0.01660 -0.00348 -0.01686 106 14 H 1S -0.27969 0.10436 -0.44222 0.19886 0.16227 107 2S -0.05604 -0.11463 0.56110 -0.12132 -0.34416 108 3PX 0.01576 0.01329 0.02481 0.03800 -0.04646 109 3PY -0.00669 -0.01407 0.01888 -0.01642 0.00794 110 3PZ -0.00942 -0.01398 -0.01584 0.02951 -0.03939 111 15 H 1S 0.30181 0.20408 0.12197 0.20173 -0.53093 112 2S -0.57755 -0.32742 -0.53372 -0.30267 0.75287 113 3PX -0.03593 -0.00120 -0.05185 0.00920 0.00759 114 3PY -0.00618 0.02182 -0.01956 0.04296 -0.03506 115 3PZ -0.02056 -0.01866 -0.02036 0.00057 0.01656 116 16 N 1S 0.00000 -0.00145 0.00469 0.00000 0.00000 117 2S 0.00000 0.12945 -0.00063 0.00000 0.00000 118 2PX 0.00000 -0.02332 0.00733 0.00000 0.00000 119 2PY 0.00000 -0.09300 -0.00418 0.00000 0.00000 120 2PZ 0.03223 0.00000 0.00000 0.20360 -0.03708 121 3S 0.00000 -0.38544 -0.70679 0.00000 0.00000 122 3PX 0.00000 0.15349 0.13847 0.00000 0.00000 123 3PY 0.00000 0.18349 0.00028 0.00000 0.00000 124 3PZ -0.12370 0.00000 0.00000 -0.52067 0.02400 125 4XX 0.00000 -0.00179 -0.02995 0.00000 0.00000 126 4YY 0.00000 0.02308 0.00510 0.00000 0.00000 127 4ZZ 0.00000 0.01971 -0.00040 0.00000 0.00000 128 4XY 0.00000 -0.04314 -0.01152 0.00000 0.00000 129 4XZ -0.00550 0.00000 0.00000 0.04552 -0.01461 130 4YZ -0.00345 0.00000 0.00000 -0.01090 0.00991 131 17 C 1S 0.00000 -0.02322 0.00931 0.00000 0.00000 132 2S 0.00000 -0.06093 0.02820 0.00000 0.00000 133 2PX 0.00000 0.05532 0.29897 0.00000 0.00000 134 2PY 0.00000 -0.21338 -0.19099 0.00000 0.00000 135 2PZ -0.26585 0.00000 0.00000 -0.08194 -0.25668 136 3S 0.00000 0.36014 0.39530 0.00000 0.00000 137 3PX 0.00000 -0.22442 -0.33585 0.00000 0.00000 138 3PY 0.00000 0.32301 1.41471 0.00000 0.00000 139 3PZ 0.29386 0.00000 0.00000 0.45418 0.22416 140 4XX 0.00000 0.04190 0.03577 0.00000 0.00000 141 4YY 0.00000 -0.07973 0.01558 0.00000 0.00000 142 4ZZ 0.00000 0.02991 -0.02881 0.00000 0.00000 143 4XY 0.00000 0.00426 0.03523 0.00000 0.00000 144 4XZ -0.05505 0.00000 0.00000 -0.00977 -0.00325 145 4YZ -0.01562 0.00000 0.00000 -0.04527 -0.00731 146 18 N 1S 0.00000 0.01176 -0.01027 0.00000 0.00000 147 2S 0.00000 -0.02098 0.04837 0.00000 0.00000 148 2PX 0.00000 -0.34578 -0.09422 0.00000 0.00000 149 2PY 0.00000 -0.08080 0.13434 0.00000 0.00000 150 2PZ 0.33005 0.00000 0.00000 0.27006 0.37735 151 3S 0.00000 -0.03750 0.67305 0.00000 0.00000 152 3PX 0.00000 0.48732 0.39470 0.00000 0.00000 153 3PY 0.00000 -0.07427 -0.13933 0.00000 0.00000 154 3PZ -0.46134 0.00000 0.00000 -0.51184 -0.49062 155 4XX 0.00000 -0.00106 0.00533 0.00000 0.00000 156 4YY 0.00000 0.04884 -0.00244 0.00000 0.00000 157 4ZZ 0.00000 -0.00435 -0.02144 0.00000 0.00000 158 4XY 0.00000 0.01739 0.00821 0.00000 0.00000 159 4XZ -0.01693 0.00000 0.00000 0.01314 -0.00203 160 4YZ -0.01015 0.00000 0.00000 0.01666 -0.01664 71 72 73 74 75 V V V V V Eigenvalues -- 0.71482 0.72655 0.73282 0.74516 0.77622 1 1 C 1S 0.00937 0.00000 -0.00691 0.00358 0.00000 2 2S -0.30173 0.00000 -0.24212 -1.21003 0.00000 3 2PX -0.45289 0.00000 0.23710 0.05332 0.00000 4 2PY 0.09373 0.00000 -0.09511 -0.37048 0.00000 5 2PZ 0.00000 0.35341 0.00000 0.00000 -0.07770 6 3S 0.56053 0.00000 0.34074 2.84592 0.00000 7 3PX 0.62818 0.00000 -0.58883 -0.03548 0.00000 8 3PY 0.01388 0.00000 0.41228 0.81498 0.00000 9 3PZ 0.00000 -0.75760 0.00000 0.00000 0.21058 10 4XX 0.11360 0.00000 -0.05275 -0.03586 0.00000 11 4YY -0.01441 0.00000 -0.01506 -0.09928 0.00000 12 4ZZ -0.10910 0.00000 0.02445 0.05510 0.00000 13 4XY -0.07044 0.00000 -0.05568 -0.04042 0.00000 14 4XZ 0.00000 0.04281 0.00000 0.00000 0.00025 15 4YZ 0.00000 -0.08697 0.00000 0.00000 -0.04433 16 2 H 1S -0.06803 -0.26293 0.08456 0.31229 -0.09315 17 2S 0.11247 0.79306 -0.47823 -1.19004 0.06212 18 3PX -0.02630 0.01738 -0.01170 -0.02492 -0.00122 19 3PY 0.01803 -0.01041 0.00412 0.01046 0.00043 20 3PZ -0.02988 -0.02821 0.01361 0.06055 0.00350 21 3 H 1S 0.39947 0.00000 -0.15419 0.18094 0.00000 22 2S -0.97195 0.00000 0.54522 -0.69943 0.00000 23 3PX 0.05973 0.00000 -0.02288 0.03719 0.00000 24 3PY -0.04495 0.00000 -0.00658 0.00069 0.00000 25 3PZ 0.00000 0.00696 0.00000 0.00000 -0.00725 26 4 H 1S -0.06803 0.26293 0.08456 0.31229 0.09315 27 2S 0.11247 -0.79306 -0.47823 -1.19004 -0.06212 28 3PX -0.02630 -0.01738 -0.01170 -0.02492 0.00122 29 3PY 0.01803 0.01041 0.00412 0.01046 -0.00043 30 3PZ 0.02988 -0.02821 -0.01361 -0.06055 0.00350 31 5 C 1S 0.01172 -0.00386 -0.00555 -0.00738 0.01894 32 2S -0.34081 0.13985 0.05764 -0.53357 -0.84641 33 2PX -0.32615 0.35871 -0.23313 0.00032 -0.03282 34 2PY -0.04275 0.22159 0.16319 0.05032 0.19557 35 2PZ 0.04391 0.05301 0.27121 -0.09685 -0.30120 36 3S 0.43809 -0.39802 -0.11792 1.55739 2.05294 37 3PX 0.37270 -0.73264 0.32856 0.15451 -0.02676 38 3PY -0.03623 -0.49604 -0.45098 -0.07843 -0.52424 39 3PZ 0.24450 -0.09337 -0.55824 -0.04812 0.76178 40 4XX 0.09588 -0.12088 0.07393 -0.07976 0.02489 41 4YY -0.08838 0.11944 0.01745 0.06693 0.03278 42 4ZZ -0.02870 0.00091 -0.09489 -0.01935 -0.07705 43 4XY 0.05147 0.04980 0.02816 -0.00454 0.04980 44 4XZ -0.07845 0.00047 0.02130 0.02822 -0.05025 45 4YZ -0.01822 -0.00867 -0.09761 0.00953 0.02524 46 6 H 1S 0.01810 -0.05317 -0.48775 0.02002 0.21365 47 2S -0.15943 0.18297 1.20693 -0.23926 -0.80938 48 3PX -0.03094 0.02144 0.01160 0.01514 -0.02914 49 3PY -0.02850 0.00710 -0.03945 0.03040 0.02904 50 3PZ 0.00807 -0.00743 -0.03622 0.00982 0.03327 51 7 H 1S -0.05020 0.34780 0.08203 0.21283 0.42661 52 2S 0.05279 -0.92016 -0.37936 -0.70715 -1.27459 53 3PX -0.03499 -0.00708 -0.01544 0.00102 -0.04123 54 3PY 0.01543 -0.03462 -0.00172 -0.02742 -0.04751 55 3PZ 0.02197 -0.01218 0.02258 -0.01304 -0.00574 56 8 H 1S 0.37029 -0.42670 0.19009 -0.20165 0.38116 57 2S -0.71979 1.16692 -0.49678 -0.13209 -0.79597 58 3PX 0.04828 -0.05068 0.02174 0.00858 0.04431 59 3PY 0.02716 0.00533 0.01070 -0.01477 0.01322 60 3PZ -0.03876 0.01711 -0.01104 0.01775 -0.01887 61 9 C 1S -0.02012 0.00000 -0.01399 -0.00413 0.00000 62 2S 0.16304 0.00000 -0.59889 -0.01055 0.00000 63 2PX 0.00060 0.00000 0.21750 -0.10139 0.00000 64 2PY 0.11814 0.00000 -0.38141 0.08530 0.00000 65 2PZ 0.00000 -0.26797 0.00000 0.00000 0.04805 66 3S 0.24175 0.00000 2.27330 -0.25508 0.00000 67 3PX 0.77355 0.00000 -0.62284 -0.26386 0.00000 68 3PY -0.04993 0.00000 0.39339 -0.44629 0.00000 69 3PZ 0.00000 0.45347 0.00000 0.00000 -0.33187 70 4XX 0.12467 0.00000 -0.01521 -0.00466 0.00000 71 4YY -0.02269 0.00000 -0.03997 -0.01387 0.00000 72 4ZZ -0.08939 0.00000 0.03105 -0.00917 0.00000 73 4XY 0.01068 0.00000 -0.05471 0.04931 0.00000 74 4XZ 0.00000 -0.05033 0.00000 0.00000 0.01044 75 4YZ 0.00000 0.10004 0.00000 0.00000 0.03359 76 10 H 1S -0.22279 -0.29737 0.20578 -0.15604 -0.03865 77 2S 0.39604 0.71686 -0.95006 0.37188 -0.13064 78 3PX -0.02520 -0.00610 -0.01398 0.00641 -0.00303 79 3PY -0.00386 -0.02103 0.01901 -0.01412 -0.01064 80 3PZ 0.02889 0.02035 -0.03443 0.00834 -0.01131 81 11 H 1S -0.22279 0.29737 0.20578 -0.15604 0.03865 82 2S 0.39604 -0.71686 -0.95006 0.37188 0.13064 83 3PX -0.02520 0.00610 -0.01398 0.00641 0.00303 84 3PY -0.00386 0.02103 0.01901 -0.01412 0.01064 85 3PZ -0.02889 0.02035 0.03443 -0.00834 -0.01131 86 12 C 1S 0.01172 0.00386 -0.00555 -0.00738 -0.01894 87 2S -0.34081 -0.13985 0.05764 -0.53357 0.84641 88 2PX -0.32615 -0.35871 -0.23313 0.00032 0.03282 89 2PY -0.04275 -0.22159 0.16319 0.05032 -0.19557 90 2PZ -0.04391 0.05301 -0.27121 0.09685 -0.30120 91 3S 0.43809 0.39802 -0.11792 1.55739 -2.05294 92 3PX 0.37270 0.73264 0.32856 0.15451 0.02676 93 3PY -0.03623 0.49604 -0.45098 -0.07843 0.52424 94 3PZ -0.24450 -0.09337 0.55824 0.04812 0.76178 95 4XX 0.09588 0.12088 0.07393 -0.07976 -0.02489 96 4YY -0.08838 -0.11944 0.01745 0.06693 -0.03278 97 4ZZ -0.02870 -0.00091 -0.09489 -0.01935 0.07705 98 4XY 0.05147 -0.04980 0.02816 -0.00454 -0.04980 99 4XZ 0.07845 0.00047 -0.02130 -0.02822 -0.05025 100 4YZ 0.01822 -0.00867 0.09761 -0.00953 0.02524 101 13 H 1S 0.37029 0.42670 0.19009 -0.20165 -0.38116 102 2S -0.71979 -1.16692 -0.49678 -0.13209 0.79597 103 3PX 0.04828 0.05068 0.02174 0.00858 -0.04431 104 3PY 0.02716 -0.00533 0.01070 -0.01477 -0.01322 105 3PZ 0.03876 0.01711 0.01104 -0.01775 -0.01887 106 14 H 1S -0.05020 -0.34780 0.08203 0.21283 -0.42661 107 2S 0.05279 0.92016 -0.37936 -0.70715 1.27459 108 3PX -0.03499 0.00708 -0.01544 0.00102 0.04123 109 3PY 0.01543 0.03462 -0.00172 -0.02742 0.04751 110 3PZ -0.02197 -0.01218 -0.02258 0.01304 -0.00574 111 15 H 1S 0.01810 0.05317 -0.48775 0.02002 -0.21365 112 2S -0.15943 -0.18297 1.20693 -0.23926 0.80938 113 3PX -0.03094 -0.02144 0.01160 0.01514 0.02914 114 3PY -0.02850 -0.00710 -0.03945 0.03040 -0.02904 115 3PZ -0.00807 -0.00743 0.03622 -0.00982 0.03327 116 16 N 1S 0.00156 0.00000 0.00186 0.00456 0.00000 117 2S 0.02634 0.00000 -0.02229 -0.02022 0.00000 118 2PX -0.40831 0.00000 -0.11162 0.12237 0.00000 119 2PY 0.07457 0.00000 -0.13850 -0.16249 0.00000 120 2PZ 0.00000 -0.03454 0.00000 0.00000 -0.08466 121 3S -0.23659 0.00000 -0.06319 -0.35284 0.00000 122 3PX 1.25392 0.00000 0.31905 -0.57065 0.00000 123 3PY -0.24261 0.00000 0.35895 0.49235 0.00000 124 3PZ 0.00000 0.15169 0.00000 0.00000 0.29779 125 4XX 0.09238 0.00000 0.01060 -0.00037 0.00000 126 4YY -0.01626 0.00000 -0.10126 -0.04707 0.00000 127 4ZZ -0.06873 0.00000 0.07878 0.03051 0.00000 128 4XY -0.01551 0.00000 0.08199 -0.02355 0.00000 129 4XZ 0.00000 0.11259 0.00000 0.00000 0.00094 130 4YZ 0.00000 0.07974 0.00000 0.00000 0.07282 131 17 C 1S -0.00289 0.00000 -0.01862 0.00988 0.00000 132 2S -0.07671 0.00000 -0.08543 -0.23568 0.00000 133 2PX -0.00670 0.00000 -0.08751 -0.16481 0.00000 134 2PY -0.00812 0.00000 -0.09804 0.15882 0.00000 135 2PZ 0.00000 -0.06785 0.00000 0.00000 -0.02913 136 3S 0.19828 0.00000 0.06318 0.19468 0.00000 137 3PX 0.03772 0.00000 0.03026 0.26218 0.00000 138 3PY 0.17574 0.00000 -0.66976 -0.68360 0.00000 139 3PZ 0.00000 0.09428 0.00000 0.00000 0.16366 140 4XX -0.04758 0.00000 0.00668 -0.05000 0.00000 141 4YY 0.01384 0.00000 -0.05375 0.01489 0.00000 142 4ZZ 0.00241 0.00000 0.01846 0.00760 0.00000 143 4XY -0.01210 0.00000 -0.02863 0.00854 0.00000 144 4XZ 0.00000 -0.00359 0.00000 0.00000 -0.04230 145 4YZ 0.00000 -0.02495 0.00000 0.00000 0.01520 146 18 N 1S -0.00160 0.00000 0.01426 -0.00292 0.00000 147 2S 0.01156 0.00000 -0.04464 -0.01988 0.00000 148 2PX 0.00365 0.00000 -0.13749 -0.00517 0.00000 149 2PY 0.01915 0.00000 -0.12794 0.09598 0.00000 150 2PZ 0.00000 -0.08182 0.00000 0.00000 -0.16308 151 3S 0.05866 0.00000 -0.48225 -0.33998 0.00000 152 3PX -0.01253 0.00000 0.01707 -0.12016 0.00000 153 3PY 0.00807 0.00000 0.01003 -0.05451 0.00000 154 3PZ 0.00000 0.07038 0.00000 0.00000 0.16569 155 4XX 0.00177 0.00000 0.00491 -0.01030 0.00000 156 4YY -0.00563 0.00000 0.02617 -0.03683 0.00000 157 4ZZ 0.00733 0.00000 0.00453 0.02792 0.00000 158 4XY 0.00326 0.00000 0.01545 -0.02760 0.00000 159 4XZ 0.00000 -0.01246 0.00000 0.00000 -0.03474 160 4YZ 0.00000 -0.00087 0.00000 0.00000 0.00737 76 77 78 79 80 V V V V V Eigenvalues -- 0.77826 0.80147 0.81863 0.82388 0.99770 1 1 C 1S -0.01848 -0.01057 -0.01538 0.00000 0.00950 2 2S 0.59428 -0.01341 0.10207 0.00000 0.15347 3 2PX 0.20748 0.15443 0.07403 0.00000 0.06113 4 2PY 0.26074 0.15578 0.10722 0.00000 0.00060 5 2PZ 0.00000 0.00000 0.00000 -0.29713 0.00000 6 3S -1.86778 -0.75738 -0.17363 0.00000 -0.62862 7 3PX -0.25925 -0.47539 -0.42738 0.00000 0.21243 8 3PY -0.46171 0.26831 -0.33886 0.00000 0.07875 9 3PZ 0.00000 0.00000 0.00000 0.14809 0.00000 10 4XX -0.06768 0.03893 0.01075 0.00000 0.05394 11 4YY 0.01333 -0.05774 0.04991 0.00000 -0.16027 12 4ZZ 0.03758 -0.03944 -0.07751 0.00000 0.11565 13 4XY 0.02677 -0.06326 -0.00225 0.00000 0.20089 14 4XZ 0.00000 0.00000 0.00000 -0.15651 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.04964 0.00000 16 2 H 1S -0.17414 -0.19404 -0.22032 0.16946 0.09027 17 2S 0.60157 0.16596 0.31878 -0.26729 0.08662 18 3PX 0.02323 -0.02154 -0.00361 -0.05055 0.04227 19 3PY -0.02413 -0.00529 0.01734 -0.02389 -0.05441 20 3PZ -0.02017 -0.02217 -0.02856 0.02449 0.05347 21 3 H 1S -0.42276 0.13409 -0.02586 0.00000 -0.07720 22 2S 1.07387 0.23354 0.30332 0.00000 0.01968 23 3PX -0.05350 -0.01789 -0.01653 0.00000 -0.01353 24 3PY 0.02668 -0.02336 -0.00460 0.00000 0.06628 25 3PZ 0.00000 0.00000 0.00000 -0.06666 0.00000 26 4 H 1S -0.17414 -0.19404 -0.22032 -0.16946 0.09027 27 2S 0.60157 0.16596 0.31878 0.26729 0.08662 28 3PX 0.02323 -0.02154 -0.00361 0.05055 0.04227 29 3PY -0.02413 -0.00529 0.01734 0.02389 -0.05441 30 3PZ 0.02017 0.02217 0.02856 0.02449 -0.05347 31 5 C 1S 0.00944 -0.02292 -0.00806 0.00684 0.00964 32 2S -0.72482 -0.18913 -0.45197 0.16454 0.23618 33 2PX -0.13599 -0.04069 0.04917 0.09769 -0.13269 34 2PY 0.17865 -0.25982 0.09922 -0.15643 0.02181 35 2PZ -0.22781 -0.10703 0.03910 0.05778 -0.00408 36 3S 2.14644 0.87227 0.94396 -1.24913 -0.36625 37 3PX 0.25753 0.00446 -0.06984 -0.11988 0.19655 38 3PY -0.53984 0.35271 -0.16464 -0.28752 -0.00848 39 3PZ 0.18686 -0.06195 0.07644 0.24455 -0.05614 40 4XX -0.01014 -0.00851 -0.00679 0.00981 -0.01829 41 4YY 0.02996 -0.03900 -0.01065 0.01972 -0.11063 42 4ZZ -0.02724 0.01135 -0.02732 -0.04836 0.16042 43 4XY -0.02954 -0.10103 0.04136 -0.01652 0.15506 44 4XZ -0.02886 -0.02451 0.01777 -0.08342 -0.00748 45 4YZ 0.01939 -0.03120 0.02045 0.03216 0.00912 46 6 H 1S 0.27828 0.00931 -0.08535 0.07670 0.01164 47 2S -0.60490 -0.34460 -0.14396 0.12798 0.14346 48 3PX -0.02000 -0.02714 0.01145 -0.02560 0.05360 49 3PY 0.03483 0.01315 0.00543 0.01191 -0.04734 50 3PZ 0.01860 -0.00067 0.00326 -0.01488 0.03578 51 7 H 1S 0.23477 -0.34087 0.06666 -0.08110 0.04916 52 2S -0.98466 0.33364 -0.39801 0.03014 0.05397 53 3PX -0.00521 0.03036 -0.01564 -0.01189 -0.07264 54 3PY -0.04641 0.01977 -0.01235 0.02245 0.02682 55 3PZ 0.00249 0.01923 -0.00632 -0.00038 -0.00007 56 8 H 1S 0.18756 -0.10311 -0.00623 0.08282 0.05663 57 2S -0.76520 -0.12546 -0.19706 0.26194 -0.05609 58 3PX 0.04341 -0.00051 0.00454 -0.01149 0.01335 59 3PY -0.01559 -0.03973 0.01658 -0.01985 0.06121 60 3PZ -0.01003 -0.00769 0.00567 -0.02875 -0.00163 61 9 C 1S -0.01380 -0.01862 0.02129 0.00000 0.01150 62 2S 0.08835 -0.51394 -0.82493 0.00000 -0.04942 63 2PX -0.07017 0.30732 0.30094 0.00000 0.08124 64 2PY -0.15313 0.03447 0.38793 0.00000 -0.06222 65 2PZ 0.00000 0.00000 0.00000 0.18228 0.00000 66 3S 0.13472 2.19030 1.69941 0.00000 -1.05543 67 3PX -0.25492 -1.65342 -0.56567 0.00000 0.22562 68 3PY -0.21334 -1.17776 -0.58448 0.00000 0.75800 69 3PZ 0.00000 0.00000 0.00000 -1.65592 0.00000 70 4XX 0.00695 0.00994 -0.06057 0.00000 0.02522 71 4YY -0.03461 -0.07182 0.01731 0.00000 -0.18236 72 4ZZ 0.02534 0.03189 0.00311 0.00000 0.14816 73 4XY -0.01083 0.05848 0.01237 0.00000 0.26809 74 4XZ 0.00000 0.00000 0.00000 0.00406 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.22689 0.00000 76 10 H 1S -0.02263 0.01893 0.17086 -0.38582 0.09962 77 2S 0.03056 -0.33932 -0.51473 -0.20002 -0.14194 78 3PX 0.00169 -0.00577 -0.00077 -0.02049 0.02981 79 3PY -0.00289 -0.00965 0.00541 -0.03289 -0.06914 80 3PZ 0.00199 -0.02660 -0.02736 -0.03451 -0.06784 81 11 H 1S -0.02263 0.01893 0.17086 0.38582 0.09962 82 2S 0.03056 -0.33932 -0.51473 0.20002 -0.14194 83 3PX 0.00169 -0.00577 -0.00077 0.02049 0.02981 84 3PY -0.00289 -0.00965 0.00541 0.03289 -0.06914 85 3PZ -0.00199 0.02660 0.02736 -0.03451 0.06784 86 12 C 1S 0.00944 -0.02292 -0.00806 -0.00684 0.00964 87 2S -0.72482 -0.18913 -0.45197 -0.16454 0.23618 88 2PX -0.13599 -0.04069 0.04917 -0.09769 -0.13269 89 2PY 0.17865 -0.25982 0.09922 0.15643 0.02181 90 2PZ 0.22781 0.10703 -0.03910 0.05778 0.00408 91 3S 2.14644 0.87227 0.94396 1.24913 -0.36625 92 3PX 0.25753 0.00446 -0.06984 0.11988 0.19655 93 3PY -0.53984 0.35271 -0.16464 0.28752 -0.00848 94 3PZ -0.18686 0.06195 -0.07644 0.24455 0.05614 95 4XX -0.01014 -0.00851 -0.00679 -0.00981 -0.01829 96 4YY 0.02996 -0.03900 -0.01065 -0.01972 -0.11063 97 4ZZ -0.02724 0.01135 -0.02732 0.04836 0.16042 98 4XY -0.02954 -0.10103 0.04136 0.01652 0.15506 99 4XZ 0.02886 0.02451 -0.01777 -0.08342 0.00748 100 4YZ -0.01939 0.03120 -0.02045 0.03216 -0.00912 101 13 H 1S 0.18756 -0.10311 -0.00623 -0.08282 0.05663 102 2S -0.76520 -0.12546 -0.19706 -0.26194 -0.05609 103 3PX 0.04341 -0.00051 0.00454 0.01149 0.01335 104 3PY -0.01559 -0.03973 0.01658 0.01985 0.06121 105 3PZ 0.01003 0.00769 -0.00567 -0.02875 0.00163 106 14 H 1S 0.23477 -0.34087 0.06666 0.08110 0.04916 107 2S -0.98466 0.33364 -0.39801 -0.03014 0.05397 108 3PX -0.00521 0.03036 -0.01564 0.01189 -0.07264 109 3PY -0.04641 0.01977 -0.01235 -0.02245 0.02682 110 3PZ -0.00249 -0.01923 0.00632 -0.00038 0.00007 111 15 H 1S 0.27828 0.00931 -0.08535 -0.07670 0.01164 112 2S -0.60490 -0.34460 -0.14396 -0.12798 0.14346 113 3PX -0.02000 -0.02714 0.01145 0.02560 0.05360 114 3PY 0.03483 0.01315 0.00543 -0.01191 -0.04734 115 3PZ -0.01860 0.00067 -0.00326 -0.01488 -0.03578 116 16 N 1S 0.00235 0.00420 -0.00135 0.00000 0.00454 117 2S 0.02243 -0.14982 -0.07091 0.00000 0.12111 118 2PX 0.04720 0.02229 -0.00733 0.00000 -0.04611 119 2PY -0.20973 -0.34359 0.12161 0.00000 -0.13465 120 2PZ 0.00000 0.00000 0.00000 -0.42147 0.00000 121 3S -0.07749 0.27140 -0.26618 0.00000 0.10763 122 3PX -0.26590 -0.18938 0.00452 0.00000 0.10566 123 3PY 0.69161 1.26558 -0.28891 0.00000 0.39958 124 3PZ 0.00000 0.00000 0.00000 1.78069 0.00000 125 4XX 0.01178 0.00641 -0.03101 0.00000 0.01953 126 4YY -0.02384 -0.08308 0.02085 0.00000 0.19158 127 4ZZ 0.02533 0.02741 -0.04828 0.00000 -0.13522 128 4XY 0.01778 -0.04112 0.01082 0.00000 -0.32617 129 4XZ 0.00000 0.00000 0.00000 0.01694 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.12801 0.00000 131 17 C 1S -0.01640 0.00533 0.03980 0.00000 -0.00537 132 2S -0.23786 0.37695 -0.08931 0.00000 -0.60137 133 2PX -0.20386 -0.29983 0.32913 0.00000 -0.13107 134 2PY -0.09684 0.17452 0.50154 0.00000 -0.05255 135 2PZ 0.00000 0.00000 0.00000 -0.27558 0.00000 136 3S 0.61672 -2.17208 -1.17901 0.00000 1.59981 137 3PX 0.10180 0.60994 -0.30324 0.00000 0.90941 138 3PY -0.80723 -1.57949 -0.04668 0.00000 1.09241 139 3PZ 0.00000 0.00000 0.00000 1.29116 0.00000 140 4XX -0.02784 -0.05091 -0.00032 0.00000 -0.21007 141 4YY -0.04351 0.02681 0.04629 0.00000 0.09983 142 4ZZ 0.04388 0.05802 -0.06889 0.00000 0.02359 143 4XY -0.01616 -0.10979 0.07834 0.00000 -0.06401 144 4XZ 0.00000 0.00000 0.00000 -0.06009 0.00000 145 4YZ 0.00000 0.00000 0.00000 -0.16244 0.00000 146 18 N 1S 0.02046 -0.00034 -0.04838 0.00000 -0.00803 147 2S -0.07207 -0.06414 0.09565 0.00000 0.17483 148 2PX -0.20796 0.35804 0.09957 0.00000 0.05775 149 2PY -0.13806 -0.14524 0.64615 0.00000 0.13915 150 2PZ 0.00000 0.00000 0.00000 0.23976 0.00000 151 3S -0.75007 -0.06618 0.65643 0.00000 0.23301 152 3PX 0.04460 -0.84270 0.26202 0.00000 -0.28791 153 3PY -0.09787 0.43902 -0.16306 0.00000 -0.02269 154 3PZ 0.00000 0.00000 0.00000 -0.85842 0.00000 155 4XX -0.01172 0.01501 -0.00943 0.00000 0.05403 156 4YY 0.02748 -0.02100 -0.13696 0.00000 -0.05736 157 4ZZ 0.02481 -0.02486 0.02758 0.00000 0.04744 158 4XY 0.00464 0.05632 -0.09092 0.00000 0.05137 159 4XZ 0.00000 0.00000 0.00000 0.03196 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.07600 0.00000 81 82 83 84 85 V V V V V Eigenvalues -- 1.02748 1.09799 1.24648 1.25288 1.26095 1 1 C 1S 0.00000 0.01465 0.00000 -0.05207 -0.11981 2 2S 0.00000 0.17610 0.00000 -0.63985 -1.55927 3 2PX 0.00000 -0.13346 0.00000 -0.11580 0.15030 4 2PY 0.00000 0.06119 0.00000 0.08008 0.15371 5 2PZ -0.04209 0.00000 0.14665 0.00000 0.00000 6 3S 0.00000 -0.72782 0.00000 1.98476 4.16207 7 3PX 0.00000 0.61239 0.00000 0.30903 -0.60361 8 3PY 0.00000 0.06657 0.00000 -0.61215 -0.72780 9 3PZ -0.07904 0.00000 -0.52937 0.00000 0.00000 10 4XX 0.00000 -0.02322 0.00000 -0.09942 -0.02064 11 4YY 0.00000 0.04120 0.00000 0.18019 -0.15999 12 4ZZ 0.00000 -0.00859 0.00000 -0.14764 0.01190 13 4XY 0.00000 -0.12738 0.00000 -0.29316 0.09427 14 4XZ -0.18212 0.00000 -0.04907 0.00000 0.00000 15 4YZ -0.19587 0.00000 -0.06285 0.00000 0.00000 16 2 H 1S 0.04846 0.10252 0.11054 -0.16928 -0.45010 17 2S 0.05472 0.12465 0.21401 -0.07092 -0.47416 18 3PX -0.06983 0.00309 -0.01694 -0.00559 -0.02310 19 3PY -0.03614 0.01423 0.02507 0.07231 -0.06743 20 3PZ 0.00459 -0.01780 -0.02970 -0.05841 0.02306 21 3 H 1S 0.00000 -0.03328 0.00000 -0.22548 -0.39369 22 2S 0.00000 -0.19193 0.00000 -0.40158 -0.23623 23 3PX 0.00000 0.01332 0.00000 0.01445 -0.01808 24 3PY 0.00000 -0.06139 0.00000 -0.17086 0.04443 25 3PZ -0.08400 0.00000 -0.06856 0.00000 0.00000 26 4 H 1S -0.04846 0.10252 -0.11054 -0.16928 -0.45010 27 2S -0.05472 0.12465 -0.21401 -0.07092 -0.47416 28 3PX 0.06983 0.00309 0.01694 -0.00559 -0.02310 29 3PY 0.03614 0.01423 -0.02507 0.07231 -0.06743 30 3PZ 0.00459 0.01780 -0.02970 0.05841 -0.02306 31 5 C 1S 0.00058 0.03567 -0.10607 0.00810 0.03495 32 2S 0.01752 0.65174 -1.40367 0.08900 0.45051 33 2PX -0.04576 -0.16845 -0.01784 0.11254 0.02795 34 2PY -0.05048 -0.03821 0.02155 0.12659 0.10972 35 2PZ 0.00325 -0.07168 0.18266 -0.00802 -0.00670 36 3S -0.00362 -1.45250 3.93014 -0.26276 -1.23181 37 3PX -0.03486 0.48453 -0.08670 -0.39162 -0.07796 38 3PY 0.08296 -0.12388 0.05603 -0.43601 -0.51153 39 3PZ -0.03142 -0.03539 -0.91842 0.05639 0.09137 40 4XX -0.04256 0.03242 -0.06051 0.03269 -0.01435 41 4YY 0.04140 0.11920 -0.03628 0.01522 0.04184 42 4ZZ 0.00522 -0.07942 -0.05594 -0.03389 0.01633 43 4XY -0.00078 -0.13963 0.01849 -0.03244 0.00461 44 4XZ -0.22307 0.01828 0.01604 0.14733 -0.09518 45 4YZ -0.16158 -0.03326 0.00673 0.09705 -0.07900 46 6 H 1S -0.00721 0.25316 -0.30745 0.04682 0.18283 47 2S -0.02488 0.35842 -0.14838 0.05835 0.23452 48 3PX -0.08068 0.01387 0.02206 0.00196 -0.03388 49 3PY -0.04917 0.03066 -0.01343 0.00589 -0.05433 50 3PZ -0.00486 -0.00370 0.00276 -0.00074 0.01824 51 7 H 1S -0.08062 0.06138 -0.39654 -0.01896 0.02341 52 2S 0.11271 0.25858 -0.58532 -0.30913 -0.12347 53 3PX 0.01050 0.05302 0.00508 -0.02996 -0.02262 54 3PY 0.00804 -0.00490 0.00700 0.00119 0.00164 55 3PZ 0.08429 -0.01246 -0.06045 -0.09684 0.01428 56 8 H 1S 0.02998 0.06967 -0.39077 0.08834 0.18463 57 2S 0.04465 -0.05536 -0.51392 0.23335 0.20865 58 3PX 0.00897 0.00676 0.00152 -0.00828 0.00171 59 3PY -0.00710 -0.06655 -0.00197 -0.05926 -0.04591 60 3PZ -0.08050 -0.02330 -0.03801 0.09062 -0.03409 61 9 C 1S 0.00000 -0.00099 0.00000 0.03196 0.06892 62 2S 0.00000 -0.32355 0.00000 0.43988 0.80335 63 2PX 0.00000 -0.01964 0.00000 0.05511 0.07093 64 2PY 0.00000 0.11407 0.00000 -0.12686 0.23367 65 2PZ -0.06412 0.00000 0.19782 0.00000 0.00000 66 3S 0.00000 -1.55977 0.00000 -0.95488 -2.61589 67 3PX 0.00000 1.20429 0.00000 -0.09866 -0.49284 68 3PY 0.00000 1.54495 0.00000 0.43207 -0.68982 69 3PZ 0.52893 0.00000 -0.66925 0.00000 0.00000 70 4XX 0.00000 -0.04990 0.00000 0.09916 0.01630 71 4YY 0.00000 -0.01390 0.00000 -0.18476 0.06557 72 4ZZ 0.00000 0.00139 0.00000 0.12289 -0.00619 73 4XY 0.00000 -0.09111 0.00000 0.30687 -0.07504 74 4XZ -0.31434 0.00000 0.04399 0.00000 0.00000 75 4YZ -0.16963 0.00000 -0.02122 0.00000 0.00000 76 10 H 1S 0.06452 -0.01365 -0.10439 0.12948 0.30757 77 2S 0.22164 -0.17283 -0.32613 0.00018 0.42204 78 3PX 0.07646 0.00633 0.04045 0.07150 -0.05495 79 3PY 0.06405 0.01537 -0.02771 -0.03102 -0.04717 80 3PZ 0.01184 0.01413 -0.03865 -0.06002 -0.00380 81 11 H 1S -0.06452 -0.01365 0.10439 0.12948 0.30757 82 2S -0.22164 -0.17283 0.32613 0.00018 0.42204 83 3PX -0.07646 0.00633 -0.04045 0.07150 -0.05495 84 3PY -0.06405 0.01537 0.02771 -0.03102 -0.04717 85 3PZ 0.01184 -0.01413 -0.03865 0.06002 0.00380 86 12 C 1S -0.00058 0.03567 0.10607 0.00810 0.03495 87 2S -0.01752 0.65174 1.40367 0.08900 0.45051 88 2PX 0.04576 -0.16845 0.01784 0.11254 0.02795 89 2PY 0.05048 -0.03821 -0.02155 0.12659 0.10972 90 2PZ 0.00325 0.07168 0.18266 0.00802 0.00670 91 3S 0.00362 -1.45250 -3.93014 -0.26276 -1.23181 92 3PX 0.03486 0.48453 0.08670 -0.39162 -0.07796 93 3PY -0.08296 -0.12388 -0.05603 -0.43601 -0.51153 94 3PZ -0.03142 0.03539 -0.91842 -0.05639 -0.09137 95 4XX 0.04256 0.03242 0.06051 0.03269 -0.01435 96 4YY -0.04140 0.11920 0.03628 0.01522 0.04184 97 4ZZ -0.00522 -0.07942 0.05594 -0.03389 0.01633 98 4XY 0.00078 -0.13963 -0.01849 -0.03244 0.00461 99 4XZ -0.22307 -0.01828 0.01604 -0.14733 0.09518 100 4YZ -0.16158 0.03326 0.00673 -0.09705 0.07900 101 13 H 1S -0.02998 0.06967 0.39077 0.08834 0.18463 102 2S -0.04465 -0.05536 0.51392 0.23335 0.20865 103 3PX -0.00897 0.00676 -0.00152 -0.00828 0.00171 104 3PY 0.00710 -0.06655 0.00197 -0.05926 -0.04591 105 3PZ -0.08050 0.02330 -0.03801 -0.09062 0.03409 106 14 H 1S 0.08062 0.06138 0.39654 -0.01896 0.02341 107 2S -0.11271 0.25858 0.58532 -0.30913 -0.12347 108 3PX -0.01050 0.05302 -0.00508 -0.02996 -0.02262 109 3PY -0.00804 -0.00490 -0.00700 0.00119 0.00164 110 3PZ 0.08429 0.01246 -0.06045 0.09684 -0.01428 111 15 H 1S 0.00721 0.25316 0.30745 0.04682 0.18283 112 2S 0.02488 0.35842 0.14838 0.05835 0.23452 113 3PX 0.08068 0.01387 -0.02206 0.00196 -0.03388 114 3PY 0.04917 0.03066 0.01343 0.00589 -0.05433 115 3PZ -0.00486 0.00370 0.00276 0.00074 -0.01824 116 16 N 1S 0.00000 0.00102 0.00000 0.00900 -0.01136 117 2S 0.00000 0.19966 0.00000 0.03575 -0.06372 118 2PX 0.00000 -0.12465 0.00000 0.04587 -0.02087 119 2PY 0.00000 -0.15628 0.00000 0.05922 -0.02503 120 2PZ 0.03307 0.00000 0.02563 0.00000 0.00000 121 3S 0.00000 0.18181 0.00000 -0.24984 0.38194 122 3PX 0.00000 0.56873 0.00000 -0.28345 -0.50856 123 3PY 0.00000 0.30786 0.00000 -0.61021 -0.77970 124 3PZ -0.19957 0.00000 -1.16796 0.00000 0.00000 125 4XX 0.00000 0.01837 0.00000 0.03715 0.01929 126 4YY 0.00000 -0.11606 0.00000 -0.04605 -0.07879 127 4ZZ 0.00000 0.19664 0.00000 0.03662 0.01361 128 4XY 0.00000 0.19008 0.00000 0.06787 -0.06516 129 4XZ 0.36646 0.00000 -0.00278 0.00000 0.00000 130 4YZ 0.23452 0.00000 0.06326 0.00000 0.00000 131 17 C 1S 0.00000 -0.00782 0.00000 -0.00226 -0.00090 132 2S 0.00000 -1.15779 0.00000 0.12337 -0.07758 133 2PX 0.00000 -0.20311 0.00000 0.07439 -0.02205 134 2PY 0.00000 -0.01404 0.00000 0.00715 0.05888 135 2PZ 0.04138 0.00000 0.06792 0.00000 0.00000 136 3S 0.00000 2.90336 0.00000 0.80357 0.19706 137 3PX 0.00000 1.43596 0.00000 -0.24095 0.22309 138 3PY 0.00000 2.60907 0.00000 -0.26400 0.21693 139 3PZ -0.36121 0.00000 -0.03513 0.00000 0.00000 140 4XX 0.00000 -0.11502 0.00000 -0.17367 0.22027 141 4YY 0.00000 0.00959 0.00000 0.25133 -0.06644 142 4ZZ 0.00000 0.03476 0.00000 -0.08732 -0.15507 143 4XY 0.00000 0.06656 0.00000 -0.23333 0.05629 144 4XZ 0.05138 0.00000 0.25028 0.00000 0.00000 145 4YZ 0.19606 0.00000 -0.15086 0.00000 0.00000 146 18 N 1S 0.00000 -0.02268 0.00000 0.01042 -0.00190 147 2S 0.00000 0.32280 0.00000 0.08909 0.06179 148 2PX 0.00000 0.20137 0.00000 -0.18704 0.09419 149 2PY 0.00000 0.29868 0.00000 0.01095 0.02181 150 2PZ 0.04337 0.00000 -0.06149 0.00000 0.00000 151 3S 0.00000 0.87737 0.00000 -0.72824 0.05820 152 3PX 0.00000 -0.25541 0.00000 0.01087 -0.07328 153 3PY 0.00000 -0.05457 0.00000 -0.26500 -0.01864 154 3PZ 0.19262 0.00000 0.07653 0.00000 0.00000 155 4XX 0.00000 0.01915 0.00000 0.14797 0.02496 156 4YY 0.00000 -0.04965 0.00000 -0.08670 0.06144 157 4ZZ 0.00000 0.07736 0.00000 -0.01965 -0.07446 158 4XY 0.00000 -0.01692 0.00000 0.12740 -0.10117 159 4XZ -0.03648 0.00000 0.13613 0.00000 0.00000 160 4YZ -0.09031 0.00000 -0.02786 0.00000 0.00000 86 87 88 89 90 V V V V V Eigenvalues -- 1.26314 1.29061 1.30684 1.34490 1.37105 1 1 C 1S 0.00000 0.00000 -0.01323 -0.04238 0.00000 2 2S 0.00000 0.00000 -0.26814 -0.58242 0.00000 3 2PX 0.00000 0.00000 -0.09489 0.00816 0.00000 4 2PY 0.00000 0.00000 0.07363 0.06904 0.00000 5 2PZ 0.07617 -0.16689 0.00000 0.00000 0.06238 6 3S 0.00000 0.00000 0.80333 1.69685 0.00000 7 3PX 0.00000 0.00000 0.37826 -0.14868 0.00000 8 3PY 0.00000 0.00000 -0.32753 -0.45242 0.00000 9 3PZ -0.24560 0.66556 0.00000 0.00000 -0.19115 10 4XX 0.00000 0.00000 0.01278 -0.01701 0.00000 11 4YY 0.00000 0.00000 -0.00857 0.02077 0.00000 12 4ZZ 0.00000 0.00000 -0.01445 -0.03894 0.00000 13 4XY 0.00000 0.00000 0.02996 -0.01573 0.00000 14 4XZ 0.09451 -0.26777 0.00000 0.00000 -0.02575 15 4YZ 0.09022 -0.27071 0.00000 0.00000 -0.01639 16 2 H 1S 0.02349 -0.06805 -0.01345 -0.16613 0.01730 17 2S 0.10570 -0.26423 0.02430 -0.11582 0.09560 18 3PX 0.03297 -0.11708 0.03324 0.00194 -0.01076 19 3PY 0.05450 -0.13669 -0.00577 0.00759 0.00498 20 3PZ -0.02469 0.04978 0.01469 -0.00244 -0.01202 21 3 H 1S 0.00000 0.00000 -0.14923 -0.16436 0.00000 22 2S 0.00000 0.00000 -0.32461 -0.16443 0.00000 23 3PX 0.00000 0.00000 0.00718 -0.00216 0.00000 24 3PY 0.00000 0.00000 -0.02653 -0.05284 0.00000 25 3PZ 0.02464 -0.04921 0.00000 0.00000 -0.02081 26 4 H 1S -0.02349 0.06805 -0.01345 -0.16613 -0.01730 27 2S -0.10570 0.26423 0.02430 -0.11582 -0.09560 28 3PX -0.03297 0.11708 0.03324 0.00194 0.01076 29 3PY -0.05450 0.13669 -0.00577 0.00759 -0.00498 30 3PZ -0.02469 0.04978 -0.01469 0.00244 -0.01202 31 5 C 1S -0.00051 0.01204 0.05020 0.00798 -0.03400 32 2S 0.00500 0.15190 0.57596 0.14995 -0.42283 33 2PX -0.15954 -0.01603 -0.01675 0.03193 0.04299 34 2PY -0.00182 0.13637 0.08115 0.06789 -0.01316 35 2PZ 0.03677 0.06478 0.03022 -0.01008 0.07852 36 3S 0.11942 -0.41441 -1.95119 -0.28059 1.11732 37 3PX 0.52787 0.06708 0.30101 -0.20529 -0.06987 38 3PY 0.08661 -0.54215 -0.22165 -0.15653 0.12540 39 3PZ -0.21575 -0.23792 0.21610 -0.05019 -0.34682 40 4XX -0.07755 -0.00356 0.05804 0.01748 0.03972 41 4YY -0.05552 -0.22558 -0.00766 -0.03281 -0.07403 42 4ZZ 0.13538 0.24308 0.00979 0.03597 0.01037 43 4XY 0.15752 0.26696 0.01610 0.00485 0.02178 44 4XZ -0.26521 0.11255 -0.01808 0.07464 -0.02668 45 4YZ -0.16870 0.12161 0.01344 0.05127 0.03032 46 6 H 1S 0.03048 0.09561 0.21911 0.01727 -0.11544 47 2S 0.12859 0.28178 0.25534 0.06923 -0.05608 48 3PX 0.00417 0.12229 -0.00127 0.00051 -0.01422 49 3PY -0.10955 -0.12412 -0.03235 -0.02084 -0.02694 50 3PZ 0.05383 0.10433 0.01179 0.00617 -0.00554 51 7 H 1S 0.02079 -0.00565 0.16788 -0.03366 -0.18347 52 2S 0.11223 -0.17373 0.35874 0.00888 0.03446 53 3PX 0.00849 -0.11806 0.06957 -0.00924 -0.02917 54 3PY 0.00537 0.02563 -0.02859 -0.01386 -0.00663 55 3PZ 0.09955 -0.12071 0.01178 -0.04084 -0.03299 56 8 H 1S -0.04898 0.04322 0.10385 0.05504 -0.21295 57 2S -0.28263 0.01837 0.12375 0.12973 -0.04492 58 3PX 0.01779 0.00331 0.00107 -0.00499 -0.01704 59 3PY 0.09434 0.06792 0.01835 -0.01038 0.01582 60 3PZ -0.15962 0.01654 -0.02327 0.03552 -0.04332 61 9 C 1S 0.00000 0.00000 -0.08743 -0.02644 0.00000 62 2S 0.00000 0.00000 -1.17207 -0.12152 0.00000 63 2PX 0.00000 0.00000 -0.16897 0.13828 0.00000 64 2PY 0.00000 0.00000 0.10124 0.00439 0.00000 65 2PZ -0.13627 -0.06449 0.00000 0.00000 0.03632 66 3S 0.00000 0.00000 1.74405 1.50260 0.00000 67 3PX 0.00000 0.00000 0.72493 -0.40571 0.00000 68 3PY 0.00000 0.00000 0.14885 -0.59544 0.00000 69 3PZ 0.79753 0.22259 0.00000 0.00000 0.01346 70 4XX 0.00000 0.00000 0.04792 -0.09800 0.00000 71 4YY 0.00000 0.00000 -0.15228 0.05609 0.00000 72 4ZZ 0.00000 0.00000 0.03734 0.04077 0.00000 73 4XY 0.00000 0.00000 0.01885 0.00589 0.00000 74 4XZ 0.37925 0.03740 0.00000 0.00000 -0.04459 75 4YZ 0.15009 -0.01421 0.00000 0.00000 0.06386 76 10 H 1S 0.12652 0.00508 -0.33868 -0.09939 0.02734 77 2S 0.26610 0.09733 -0.16362 -0.08926 -0.00194 78 3PX -0.17029 -0.02732 0.00965 -0.03469 0.01541 79 3PY -0.02683 -0.01247 -0.06434 -0.01567 0.00504 80 3PZ 0.05683 0.01187 -0.02904 0.01642 -0.01436 81 11 H 1S -0.12652 -0.00508 -0.33868 -0.09939 -0.02734 82 2S -0.26610 -0.09733 -0.16362 -0.08926 0.00194 83 3PX 0.17029 0.02732 0.00965 -0.03469 -0.01541 84 3PY 0.02683 0.01247 -0.06434 -0.01567 -0.00504 85 3PZ 0.05683 0.01187 0.02904 -0.01642 -0.01436 86 12 C 1S 0.00051 -0.01204 0.05020 0.00798 0.03400 87 2S -0.00500 -0.15190 0.57596 0.14995 0.42283 88 2PX 0.15954 0.01603 -0.01675 0.03193 -0.04299 89 2PY 0.00182 -0.13637 0.08115 0.06789 0.01316 90 2PZ 0.03677 0.06478 -0.03022 0.01008 0.07852 91 3S -0.11942 0.41441 -1.95119 -0.28059 -1.11732 92 3PX -0.52787 -0.06708 0.30101 -0.20529 0.06987 93 3PY -0.08661 0.54215 -0.22165 -0.15653 -0.12540 94 3PZ -0.21575 -0.23792 -0.21610 0.05019 -0.34682 95 4XX 0.07755 0.00356 0.05804 0.01748 -0.03972 96 4YY 0.05552 0.22558 -0.00766 -0.03281 0.07403 97 4ZZ -0.13538 -0.24308 0.00979 0.03597 -0.01037 98 4XY -0.15752 -0.26696 0.01610 0.00485 -0.02178 99 4XZ -0.26521 0.11255 0.01808 -0.07464 -0.02668 100 4YZ -0.16870 0.12161 -0.01344 -0.05127 0.03032 101 13 H 1S 0.04898 -0.04322 0.10385 0.05504 0.21295 102 2S 0.28263 -0.01837 0.12375 0.12973 0.04492 103 3PX -0.01779 -0.00331 0.00107 -0.00499 0.01704 104 3PY -0.09434 -0.06792 0.01835 -0.01038 -0.01582 105 3PZ -0.15962 0.01654 0.02327 -0.03552 -0.04332 106 14 H 1S -0.02079 0.00565 0.16788 -0.03366 0.18347 107 2S -0.11223 0.17373 0.35874 0.00888 -0.03446 108 3PX -0.00849 0.11806 0.06957 -0.00924 0.02917 109 3PY -0.00537 -0.02563 -0.02859 -0.01386 0.00663 110 3PZ 0.09955 -0.12071 -0.01178 0.04084 -0.03299 111 15 H 1S -0.03048 -0.09561 0.21911 0.01727 0.11544 112 2S -0.12859 -0.28178 0.25534 0.06923 0.05608 113 3PX -0.00417 -0.12229 -0.00127 0.00051 0.01422 114 3PY 0.10955 0.12412 -0.03235 -0.02084 0.02694 115 3PZ 0.05383 0.10433 -0.01179 -0.00617 -0.00554 116 16 N 1S 0.00000 0.00000 -0.00660 0.02501 0.00000 117 2S 0.00000 0.00000 -0.26606 0.30882 0.00000 118 2PX 0.00000 0.00000 0.10031 -0.03195 0.00000 119 2PY 0.00000 0.00000 0.12045 0.02724 0.00000 120 2PZ 0.04637 0.00053 0.00000 0.00000 0.03700 121 3S 0.00000 0.00000 0.49789 -1.14005 0.00000 122 3PX 0.00000 0.00000 0.55048 0.06058 0.00000 123 3PY 0.00000 0.00000 -0.77705 -0.31732 0.00000 124 3PZ -0.23252 0.09583 0.00000 0.00000 -0.46169 125 4XX 0.00000 0.00000 -0.02399 -0.02949 0.00000 126 4YY 0.00000 0.00000 0.00510 0.12654 0.00000 127 4ZZ 0.00000 0.00000 -0.05657 0.04727 0.00000 128 4XY 0.00000 0.00000 0.02184 -0.03482 0.00000 129 4XZ 0.06562 0.00861 0.00000 0.00000 -0.07427 130 4YZ 0.02685 -0.01719 0.00000 0.00000 0.00345 131 17 C 1S 0.00000 0.00000 -0.01077 0.00483 0.00000 132 2S 0.00000 0.00000 0.09058 0.31359 0.00000 133 2PX 0.00000 0.00000 -0.04236 0.05837 0.00000 134 2PY 0.00000 0.00000 -0.09623 -0.02397 0.00000 135 2PZ -0.06750 0.03363 0.00000 0.00000 0.06353 136 3S 0.00000 0.00000 -4.50030 -1.30640 0.00000 137 3PX 0.00000 0.00000 1.07778 -0.40353 0.00000 138 3PY 0.00000 0.00000 3.04275 -0.78742 0.00000 139 3PZ -0.02547 -0.09779 0.00000 0.00000 -0.16846 140 4XX 0.00000 0.00000 0.10408 -0.40712 0.00000 141 4YY 0.00000 0.00000 -0.13287 -0.18287 0.00000 142 4ZZ 0.00000 0.00000 0.07801 0.55959 0.00000 143 4XY 0.00000 0.00000 -0.21432 0.30326 0.00000 144 4XZ -0.04973 0.06304 0.00000 0.00000 -0.61948 145 4YZ -0.18900 0.03376 0.00000 0.00000 0.19095 146 18 N 1S 0.00000 0.00000 -0.06407 0.00123 0.00000 147 2S 0.00000 0.00000 -1.30343 -0.10806 0.00000 148 2PX 0.00000 0.00000 -0.00211 0.02172 0.00000 149 2PY 0.00000 0.00000 -0.01269 -0.08125 0.00000 150 2PZ -0.05815 0.01115 0.00000 0.00000 -0.03721 151 3S 0.00000 0.00000 6.20568 -0.05801 0.00000 152 3PX 0.00000 0.00000 0.82777 0.05705 0.00000 153 3PY 0.00000 0.00000 2.04218 0.10436 0.00000 154 3PZ -0.01154 0.04616 0.00000 0.00000 0.07751 155 4XX 0.00000 0.00000 -0.06561 -0.44617 0.00000 156 4YY 0.00000 0.00000 -0.18929 0.00551 0.00000 157 4ZZ 0.00000 0.00000 -0.17143 0.41924 0.00000 158 4XY 0.00000 0.00000 -0.03348 0.12096 0.00000 159 4XZ 0.04487 0.00129 0.00000 0.00000 -0.51333 160 4YZ 0.08912 -0.05498 0.00000 0.00000 0.23354 91 92 93 94 95 V V V V V Eigenvalues -- 1.45169 1.52357 1.55036 1.60005 1.60935 1 1 C 1S 0.00346 0.00000 0.01807 0.00569 0.00000 2 2S 0.05417 0.00000 -0.04073 -0.18566 0.00000 3 2PX -0.00197 0.00000 0.07292 0.04748 0.00000 4 2PY 0.10922 0.00000 0.21124 0.14024 0.00000 5 2PZ 0.00000 -0.02153 0.00000 0.00000 0.00850 6 3S -0.82584 0.00000 -0.84042 0.14809 0.00000 7 3PX 0.32190 0.00000 -0.07663 -0.24373 0.00000 8 3PY 0.11187 0.00000 0.23709 -0.14554 0.00000 9 3PZ 0.00000 -0.24733 0.00000 0.00000 -0.10066 10 4XX 0.04887 0.00000 0.03205 -0.12127 0.00000 11 4YY 0.01975 0.00000 -0.09034 0.16304 0.00000 12 4ZZ -0.07385 0.00000 0.06089 -0.02017 0.00000 13 4XY -0.23142 0.00000 0.07512 0.11233 0.00000 14 4XZ 0.00000 0.15208 0.00000 0.00000 -0.01328 15 4YZ 0.00000 0.14576 0.00000 0.00000 -0.05160 16 2 H 1S 0.04101 0.05069 0.03825 0.00422 0.04780 17 2S 0.20602 0.05634 0.10789 -0.01310 -0.00161 18 3PX 0.02574 0.09080 -0.00112 0.00870 -0.04798 19 3PY 0.07908 0.09845 -0.03892 0.06747 -0.07392 20 3PZ -0.03599 -0.01773 0.03199 0.00127 0.00494 21 3 H 1S -0.10269 0.00000 0.08748 0.15571 0.00000 22 2S 0.03937 0.00000 0.15534 0.00202 0.00000 23 3PX -0.02170 0.00000 0.01334 0.03018 0.00000 24 3PY -0.24377 0.00000 0.08307 -0.00044 0.00000 25 3PZ 0.00000 0.03106 0.00000 0.00000 -0.04772 26 4 H 1S 0.04101 -0.05069 0.03825 0.00422 -0.04780 27 2S 0.20602 -0.05634 0.10789 -0.01310 0.00161 28 3PX 0.02574 -0.09080 -0.00112 0.00870 0.04798 29 3PY 0.07908 -0.09845 -0.03892 0.06747 0.07392 30 3PZ 0.03599 -0.01773 -0.03199 -0.00127 0.00494 31 5 C 1S 0.02646 -0.00401 0.04573 0.01253 0.00181 32 2S 0.16591 0.03215 0.25221 -0.11966 -0.38070 33 2PX -0.02878 0.00770 0.04323 0.06274 0.06106 34 2PY -0.00615 -0.04019 -0.08805 -0.06094 -0.10533 35 2PZ 0.06837 0.02647 0.19220 0.11573 0.18614 36 3S -0.63971 -0.50488 -1.86638 -0.19407 0.57216 37 3PX 0.12698 0.13491 0.37362 -0.05436 -0.15328 38 3PY -0.30197 -0.21141 -0.29469 -0.01446 0.16388 39 3PZ 0.01392 0.11493 0.43683 -0.00979 -0.41063 40 4XX -0.02216 0.01650 0.03182 -0.05986 -0.11554 41 4YY -0.07020 0.00274 0.01762 0.00900 0.01099 42 4ZZ 0.10913 -0.03962 -0.02411 0.07978 0.14228 43 4XY 0.01440 0.11400 0.00221 0.00672 -0.11706 44 4XZ 0.12281 -0.07972 -0.05222 0.00835 0.19366 45 4YZ 0.04370 0.04884 -0.00101 -0.14578 -0.24779 46 6 H 1S 0.09471 0.00023 0.18082 0.09677 0.09866 47 2S 0.18798 0.14670 0.20127 -0.01809 -0.03755 48 3PX 0.06379 0.04027 0.01594 0.02632 -0.00578 49 3PY -0.02077 -0.00564 -0.01134 -0.08710 0.04635 50 3PZ 0.04454 0.02482 0.02022 0.11296 0.03135 51 7 H 1S 0.15289 -0.05808 0.19773 0.04546 0.02925 52 2S -0.17058 -0.00544 0.08315 -0.03518 -0.06736 53 3PX -0.03534 -0.05321 0.00010 0.00428 0.03407 54 3PY -0.01230 0.04859 -0.01925 -0.02680 -0.05997 55 3PZ -0.04935 -0.01089 -0.00549 0.09136 0.07570 56 8 H 1S 0.12408 -0.02832 0.10062 0.06725 0.09951 57 2S -0.04030 0.03085 0.09436 0.02581 -0.08286 58 3PX 0.01721 -0.01519 0.01150 0.00480 0.06487 59 3PY -0.00987 0.05319 -0.01469 0.05539 -0.08627 60 3PZ 0.06426 -0.07648 -0.03381 -0.12914 0.10058 61 9 C 1S -0.06319 0.00000 0.00165 -0.00997 0.00000 62 2S -0.80757 0.00000 -0.47212 0.37707 0.00000 63 2PX -0.12251 0.00000 -0.35891 0.24563 0.00000 64 2PY -0.07521 0.00000 0.05155 -0.00085 0.00000 65 2PZ 0.00000 0.01210 0.00000 0.00000 0.04854 66 3S 4.09235 0.00000 2.02004 -0.37793 0.00000 67 3PX -0.87007 0.00000 -0.50263 -0.74663 0.00000 68 3PY -1.37489 0.00000 -1.31620 -0.10090 0.00000 69 3PZ 0.00000 -0.95311 0.00000 0.00000 -0.35793 70 4XX -0.14611 0.00000 0.11453 -0.46326 0.00000 71 4YY 0.12530 0.00000 0.02726 0.13564 0.00000 72 4ZZ -0.01756 0.00000 -0.12176 0.26949 0.00000 73 4XY 0.14417 0.00000 -0.04281 0.05183 0.00000 74 4XZ 0.00000 0.09736 0.00000 0.00000 0.13920 75 4YZ 0.00000 0.02891 0.00000 0.00000 0.05983 76 10 H 1S -0.22286 -0.22634 0.06385 -0.14582 -0.06453 77 2S -0.17416 -0.23382 0.08348 0.09495 -0.10618 78 3PX -0.00871 -0.02852 -0.01402 0.11903 -0.17802 79 3PY -0.01821 -0.19862 0.04975 -0.03696 -0.12635 80 3PZ -0.01326 -0.08231 -0.01610 0.02315 -0.03196 81 11 H 1S -0.22286 0.22634 0.06385 -0.14582 0.06453 82 2S -0.17416 0.23382 0.08348 0.09495 0.10618 83 3PX -0.00871 0.02852 -0.01402 0.11903 0.17802 84 3PY -0.01821 0.19862 0.04975 -0.03696 0.12635 85 3PZ 0.01326 -0.08231 0.01610 -0.02315 -0.03196 86 12 C 1S 0.02646 0.00401 0.04573 0.01253 -0.00181 87 2S 0.16591 -0.03215 0.25221 -0.11966 0.38070 88 2PX -0.02878 -0.00770 0.04323 0.06274 -0.06106 89 2PY -0.00615 0.04019 -0.08805 -0.06094 0.10533 90 2PZ -0.06837 0.02647 -0.19220 -0.11573 0.18614 91 3S -0.63971 0.50488 -1.86638 -0.19407 -0.57216 92 3PX 0.12698 -0.13491 0.37362 -0.05436 0.15328 93 3PY -0.30197 0.21141 -0.29469 -0.01446 -0.16388 94 3PZ -0.01392 0.11493 -0.43683 0.00979 -0.41063 95 4XX -0.02216 -0.01650 0.03182 -0.05986 0.11554 96 4YY -0.07020 -0.00274 0.01762 0.00900 -0.01099 97 4ZZ 0.10913 0.03962 -0.02411 0.07978 -0.14228 98 4XY 0.01440 -0.11400 0.00221 0.00672 0.11706 99 4XZ -0.12281 -0.07972 0.05222 -0.00835 0.19366 100 4YZ -0.04370 0.04884 0.00101 0.14578 -0.24779 101 13 H 1S 0.12408 0.02832 0.10062 0.06725 -0.09951 102 2S -0.04030 -0.03085 0.09436 0.02581 0.08286 103 3PX 0.01721 0.01519 0.01150 0.00480 -0.06487 104 3PY -0.00987 -0.05319 -0.01469 0.05539 0.08627 105 3PZ -0.06426 -0.07648 0.03381 0.12914 0.10058 106 14 H 1S 0.15289 0.05808 0.19773 0.04546 -0.02925 107 2S -0.17058 0.00544 0.08315 -0.03518 0.06736 108 3PX -0.03534 0.05321 0.00010 0.00428 -0.03407 109 3PY -0.01230 -0.04859 -0.01925 -0.02680 0.05997 110 3PZ 0.04935 -0.01089 0.00549 -0.09136 0.07570 111 15 H 1S 0.09471 -0.00023 0.18082 0.09677 -0.09866 112 2S 0.18798 -0.14670 0.20127 -0.01809 0.03755 113 3PX 0.06379 -0.04027 0.01594 0.02632 0.00578 114 3PY -0.02077 0.00564 -0.01134 -0.08710 -0.04635 115 3PZ -0.04454 0.02482 -0.02022 -0.11296 0.03135 116 16 N 1S -0.04397 0.00000 -0.10056 -0.01961 0.00000 117 2S -0.54603 0.00000 -1.77803 -0.39935 0.00000 118 2PX -0.03789 0.00000 0.12136 -0.25545 0.00000 119 2PY -0.08953 0.00000 0.07710 0.03224 0.00000 120 2PZ 0.00000 -0.12994 0.00000 0.00000 -0.25452 121 3S 1.65971 0.00000 4.87577 1.07429 0.00000 122 3PX 0.25009 0.00000 0.15180 0.03813 0.00000 123 3PY 0.52593 0.00000 -0.42642 -0.23124 0.00000 124 3PZ 0.00000 1.00505 0.00000 0.00000 -0.01033 125 4XX -0.17498 0.00000 -0.06282 -0.55782 0.00000 126 4YY -0.03166 0.00000 -0.24827 0.16312 0.00000 127 4ZZ -0.02371 0.00000 -0.18612 0.29782 0.00000 128 4XY -0.33552 0.00000 0.08608 0.18042 0.00000 129 4XZ 0.00000 -0.16673 0.00000 0.00000 0.34452 130 4YZ 0.00000 0.11100 0.00000 0.00000 -0.36969 131 17 C 1S 0.02274 0.00000 0.01972 0.00199 0.00000 132 2S 0.27045 0.00000 0.34667 0.07235 0.00000 133 2PX -0.02058 0.00000 0.00296 -0.08841 0.00000 134 2PY -0.04561 0.00000 0.15872 0.00525 0.00000 135 2PZ 0.00000 0.08426 0.00000 0.00000 0.02616 136 3S 0.01763 0.00000 0.92261 -0.17306 0.00000 137 3PX -1.21156 0.00000 -1.55550 0.00061 0.00000 138 3PY -3.83890 0.00000 -3.58985 -0.37390 0.00000 139 3PZ 0.00000 0.55192 0.00000 0.00000 0.20001 140 4XX 0.25679 0.00000 -0.15482 -0.05063 0.00000 141 4YY -0.15454 0.00000 0.15522 0.04762 0.00000 142 4ZZ -0.16663 0.00000 -0.02438 -0.01363 0.00000 143 4XY 0.23018 0.00000 -0.03855 -0.01666 0.00000 144 4XZ 0.00000 0.19032 0.00000 0.00000 0.06974 145 4YZ 0.00000 0.46340 0.00000 0.00000 0.11066 146 18 N 1S 0.03981 0.00000 0.03915 0.00250 0.00000 147 2S 0.54848 0.00000 0.73102 -0.03279 0.00000 148 2PX 0.10133 0.00000 -0.09072 -0.04998 0.00000 149 2PY -0.15495 0.00000 -0.01324 -0.03867 0.00000 150 2PZ 0.00000 0.24812 0.00000 0.00000 0.07506 151 3S -3.97919 0.00000 -4.41915 -0.19259 0.00000 152 3PX -0.57329 0.00000 -0.41921 -0.01232 0.00000 153 3PY -0.97045 0.00000 -1.28026 -0.01275 0.00000 154 3PZ 0.00000 -0.33286 0.00000 0.00000 -0.12712 155 4XX -0.00189 0.00000 -0.08640 0.14148 0.00000 156 4YY 0.30448 0.00000 -0.02591 -0.08178 0.00000 157 4ZZ -0.12405 0.00000 0.27950 -0.06373 0.00000 158 4XY -0.21342 0.00000 0.25551 0.10794 0.00000 159 4XZ 0.00000 -0.20836 0.00000 0.00000 -0.23266 160 4YZ 0.00000 -0.42420 0.00000 0.00000 -0.07486 96 97 98 99 100 V V V V V Eigenvalues -- 1.61379 1.63365 1.65755 1.66704 1.68695 1 1 C 1S 0.00572 0.00000 0.03517 -0.02960 0.00000 2 2S -0.38960 0.00000 -0.09272 -0.37520 0.00000 3 2PX 0.11645 0.00000 0.11720 0.03530 0.00000 4 2PY 0.24767 0.00000 0.39277 0.00166 0.00000 5 2PZ 0.00000 -0.05038 0.00000 0.00000 -0.04928 6 3S 0.36054 0.00000 -1.75488 1.30561 0.00000 7 3PX -0.13737 0.00000 0.14789 0.09942 0.00000 8 3PY -0.42997 0.00000 0.33144 -0.64846 0.00000 9 3PZ 0.00000 -0.17746 0.00000 0.00000 -0.66823 10 4XX -0.02981 0.00000 -0.11053 0.03674 0.00000 11 4YY 0.33918 0.00000 0.16254 0.21322 0.00000 12 4ZZ -0.26357 0.00000 0.01039 -0.23447 0.00000 13 4XY 0.18361 0.00000 0.10729 -0.05574 0.00000 14 4XZ 0.00000 0.24122 0.00000 0.00000 0.36279 15 4YZ 0.00000 -0.02796 0.00000 0.00000 0.09601 16 2 H 1S 0.15133 0.19759 0.10545 -0.02963 0.18086 17 2S -0.06691 -0.07488 0.19095 -0.00508 0.16567 18 3PX 0.03651 0.10756 -0.01839 -0.03085 0.08974 19 3PY 0.14537 0.20361 -0.02152 0.07456 0.10440 20 3PZ 0.01777 -0.01223 0.03839 -0.01301 0.03657 21 3 H 1S -0.02073 0.00000 0.22722 -0.18437 0.00000 22 2S 0.05612 0.00000 0.09925 -0.17664 0.00000 23 3PX 0.03563 0.00000 0.07620 -0.01684 0.00000 24 3PY -0.03405 0.00000 0.13435 -0.05134 0.00000 25 3PZ 0.00000 0.05075 0.00000 0.00000 0.12032 26 4 H 1S 0.15133 -0.19759 0.10545 -0.02963 -0.18086 27 2S -0.06691 0.07488 0.19095 -0.00508 -0.16567 28 3PX 0.03651 -0.10756 -0.01839 -0.03085 -0.08974 29 3PY 0.14537 -0.20361 -0.02152 0.07456 -0.10440 30 3PZ -0.01777 -0.01223 -0.03839 0.01301 0.03657 31 5 C 1S 0.00486 0.00194 -0.00116 -0.01312 0.01869 32 2S 0.18510 0.04422 0.05714 0.20562 -0.13673 33 2PX -0.04327 -0.02719 -0.00644 -0.09704 0.11610 34 2PY 0.05681 -0.03508 -0.04093 0.16144 -0.15434 35 2PZ -0.02658 -0.00118 -0.05052 -0.26801 0.22759 36 3S -0.45784 -0.21186 -0.04110 0.81555 -1.14077 37 3PX 0.03167 -0.06309 -0.27825 0.44370 0.29088 38 3PY -0.18451 -0.09180 -0.47645 -0.17591 -0.35918 39 3PZ 0.23610 0.05187 -0.08335 -0.34092 -0.05824 40 4XX -0.01354 -0.08146 0.02616 0.09631 0.01977 41 4YY 0.10838 0.08266 0.02149 -0.14480 -0.10447 42 4ZZ -0.10875 -0.00396 -0.07155 0.02017 0.14172 43 4XY -0.08304 0.08111 0.25578 0.22347 0.15747 44 4XZ -0.10757 0.10246 0.19714 -0.13549 0.06943 45 4YZ 0.11787 0.11275 0.17521 -0.06279 -0.14259 46 6 H 1S -0.11726 0.00332 0.13992 0.11256 0.21277 47 2S 0.13191 0.01673 0.01478 0.01962 0.22921 48 3PX -0.09566 0.01517 0.09555 0.04606 0.03725 49 3PY 0.13233 -0.00367 -0.00353 -0.14191 -0.04242 50 3PZ -0.18281 0.00396 0.07426 0.09288 0.11971 51 7 H 1S 0.01834 -0.18283 -0.27280 -0.00062 0.05113 52 2S -0.05792 0.15575 -0.04734 -0.23589 0.02535 53 3PX 0.07164 -0.07932 -0.08132 -0.04417 -0.06459 54 3PY -0.02505 0.06692 0.10393 0.02302 0.00356 55 3PZ 0.10012 -0.20022 -0.16117 0.03052 0.02068 56 8 H 1S 0.06871 0.15566 0.03497 -0.22257 -0.01470 57 2S 0.00973 -0.05364 0.14207 -0.25035 0.07604 58 3PX -0.00589 0.03140 -0.00561 -0.06375 0.01417 59 3PY -0.05981 -0.06226 0.05699 0.08610 0.08066 60 3PZ -0.00967 0.17700 0.08235 -0.14432 -0.04599 61 9 C 1S -0.00152 0.00000 0.03792 -0.06328 0.00000 62 2S 0.00732 0.00000 0.38532 -0.89539 0.00000 63 2PX 0.03567 0.00000 0.01466 -0.14355 0.00000 64 2PY -0.01058 0.00000 -0.04281 0.03641 0.00000 65 2PZ 0.00000 0.00925 0.00000 0.00000 -0.05379 66 3S 0.14248 0.00000 -2.48881 4.38793 0.00000 67 3PX -0.27702 0.00000 0.07132 -0.48514 0.00000 68 3PY -0.32580 0.00000 0.56542 -2.01695 0.00000 69 3PZ 0.00000 0.21548 0.00000 0.00000 -0.62753 70 4XX -0.04269 0.00000 -0.00352 0.08318 0.00000 71 4YY 0.15197 0.00000 0.04479 0.13916 0.00000 72 4ZZ -0.10376 0.00000 -0.04618 -0.17911 0.00000 73 4XY 0.09943 0.00000 -0.07431 -0.08418 0.00000 74 4XZ 0.00000 -0.02147 0.00000 0.00000 -0.26794 75 4YZ 0.00000 0.09032 0.00000 0.00000 -0.26838 76 10 H 1S 0.07915 0.15493 0.13489 -0.15209 -0.15880 77 2S -0.01843 -0.04972 0.08673 -0.01438 -0.13174 78 3PX -0.01957 -0.16399 -0.01216 0.00709 0.22058 79 3PY -0.00555 0.04569 0.01278 0.04310 0.09151 80 3PZ -0.00882 0.06532 0.01577 -0.00862 0.01017 81 11 H 1S 0.07915 -0.15493 0.13489 -0.15209 0.15880 82 2S -0.01843 0.04972 0.08673 -0.01438 0.13174 83 3PX -0.01957 0.16399 -0.01216 0.00709 -0.22058 84 3PY -0.00555 -0.04569 0.01278 0.04310 -0.09151 85 3PZ 0.00882 0.06532 -0.01577 0.00862 0.01017 86 12 C 1S 0.00486 -0.00194 -0.00116 -0.01312 -0.01869 87 2S 0.18510 -0.04422 0.05714 0.20562 0.13673 88 2PX -0.04327 0.02719 -0.00644 -0.09704 -0.11610 89 2PY 0.05681 0.03508 -0.04093 0.16144 0.15434 90 2PZ 0.02658 -0.00118 0.05052 0.26801 0.22759 91 3S -0.45784 0.21186 -0.04110 0.81555 1.14077 92 3PX 0.03167 0.06309 -0.27825 0.44370 -0.29088 93 3PY -0.18451 0.09180 -0.47645 -0.17591 0.35918 94 3PZ -0.23610 0.05187 0.08335 0.34092 -0.05824 95 4XX -0.01354 0.08146 0.02616 0.09631 -0.01977 96 4YY 0.10838 -0.08266 0.02149 -0.14480 0.10447 97 4ZZ -0.10875 0.00396 -0.07155 0.02017 -0.14172 98 4XY -0.08304 -0.08111 0.25578 0.22347 -0.15747 99 4XZ 0.10757 0.10246 -0.19714 0.13549 0.06943 100 4YZ -0.11787 0.11275 -0.17521 0.06279 -0.14259 101 13 H 1S 0.06871 -0.15566 0.03497 -0.22257 0.01470 102 2S 0.00973 0.05364 0.14207 -0.25035 -0.07604 103 3PX -0.00589 -0.03140 -0.00561 -0.06375 -0.01417 104 3PY -0.05981 0.06226 0.05699 0.08610 -0.08066 105 3PZ 0.00967 0.17700 -0.08235 0.14432 -0.04599 106 14 H 1S 0.01834 0.18283 -0.27280 -0.00062 -0.05113 107 2S -0.05792 -0.15575 -0.04734 -0.23589 -0.02535 108 3PX 0.07164 0.07932 -0.08132 -0.04417 0.06459 109 3PY -0.02505 -0.06692 0.10393 0.02302 -0.00356 110 3PZ -0.10012 -0.20022 0.16117 -0.03052 0.02068 111 15 H 1S -0.11726 -0.00332 0.13992 0.11256 -0.21277 112 2S 0.13191 -0.01673 0.01478 0.01962 -0.22921 113 3PX -0.09566 -0.01517 0.09555 0.04606 -0.03725 114 3PY 0.13233 0.00367 -0.00353 -0.14191 0.04242 115 3PZ 0.18281 0.00396 -0.07426 -0.09288 0.11971 116 16 N 1S -0.01153 0.00000 -0.04395 0.05834 0.00000 117 2S -0.24979 0.00000 -0.57472 0.80302 0.00000 118 2PX -0.06242 0.00000 -0.16122 0.40061 0.00000 119 2PY -0.23933 0.00000 -0.50863 -0.22192 0.00000 120 2PZ 0.00000 -0.01263 0.00000 0.00000 -0.58771 121 3S 0.71778 0.00000 2.01488 -2.79720 0.00000 122 3PX 0.12424 0.00000 0.46597 -1.20173 0.00000 123 3PY 0.00451 0.00000 1.78997 0.50457 0.00000 124 3PZ 0.00000 0.18985 0.00000 0.00000 2.27291 125 4XX -0.08448 0.00000 0.01013 0.09766 0.00000 126 4YY 0.51375 0.00000 -0.09987 0.12033 0.00000 127 4ZZ -0.48324 0.00000 -0.07493 -0.00258 0.00000 128 4XY -0.10170 0.00000 0.31271 0.21955 0.00000 129 4XZ 0.00000 0.52507 0.00000 0.00000 -0.00998 130 4YZ 0.00000 0.41948 0.00000 0.00000 -0.14208 131 17 C 1S 0.00138 0.00000 -0.02294 0.01990 0.00000 132 2S -0.14448 0.00000 -0.19452 0.38249 0.00000 133 2PX -0.10989 0.00000 0.05415 -0.07149 0.00000 134 2PY -0.07481 0.00000 -0.09057 0.09418 0.00000 135 2PZ 0.00000 0.04883 0.00000 0.00000 -0.08568 136 3S 0.08110 0.00000 -0.30744 -0.24299 0.00000 137 3PX 0.05757 0.00000 1.02363 -1.73053 0.00000 138 3PY -0.37880 0.00000 2.32798 -4.27395 0.00000 139 3PZ 0.00000 -0.20979 0.00000 0.00000 0.11950 140 4XX 0.01334 0.00000 0.02955 -0.09032 0.00000 141 4YY -0.01763 0.00000 -0.10141 0.06800 0.00000 142 4ZZ -0.02049 0.00000 0.04800 -0.07195 0.00000 143 4XY 0.02582 0.00000 0.05640 0.00209 0.00000 144 4XZ 0.00000 -0.03320 0.00000 0.00000 -0.00064 145 4YZ 0.00000 -0.04162 0.00000 0.00000 -0.02294 146 18 N 1S 0.00425 0.00000 -0.02042 0.03449 0.00000 147 2S 0.02242 0.00000 -0.40668 0.60866 0.00000 148 2PX 0.00638 0.00000 0.04966 -0.06304 0.00000 149 2PY -0.03829 0.00000 0.01539 -0.06319 0.00000 150 2PZ 0.00000 -0.02433 0.00000 0.00000 -0.02828 151 3S -0.35292 0.00000 2.62426 -4.32514 0.00000 152 3PX -0.10234 0.00000 0.23258 -0.41289 0.00000 153 3PY -0.05587 0.00000 0.73839 -1.13332 0.00000 154 3PZ 0.00000 0.07808 0.00000 0.00000 0.01261 155 4XX 0.02470 0.00000 0.02012 0.10088 0.00000 156 4YY 0.02138 0.00000 0.03081 0.05916 0.00000 157 4ZZ -0.03324 0.00000 -0.11551 -0.05210 0.00000 158 4XY 0.01645 0.00000 -0.15928 0.10679 0.00000 159 4XZ 0.00000 -0.05144 0.00000 0.00000 0.06531 160 4YZ 0.00000 0.04147 0.00000 0.00000 0.16819 101 102 103 104 105 V V V V V Eigenvalues -- 1.68957 1.76405 1.77186 1.81554 1.82005 1 1 C 1S -0.02595 0.00000 0.00513 0.00000 -0.01556 2 2S -0.33315 0.00000 -0.04553 0.00000 -0.05475 3 2PX -0.04607 0.00000 0.03391 0.00000 -0.04783 4 2PY 0.02667 0.00000 0.08688 0.00000 -0.01375 5 2PZ 0.00000 0.00693 0.00000 -0.00108 0.00000 6 3S 1.12146 0.00000 -0.49846 0.00000 0.33694 7 3PX -0.65147 0.00000 0.21303 0.00000 -0.02158 8 3PY -0.21334 0.00000 0.25496 0.00000 -0.21994 9 3PZ 0.00000 -0.12927 0.00000 0.06385 0.00000 10 4XX -0.02144 0.00000 0.21623 0.00000 0.00296 11 4YY -0.12658 0.00000 -0.14243 0.00000 0.02127 12 4ZZ 0.16568 0.00000 -0.07772 0.00000 -0.04553 13 4XY 0.27393 0.00000 -0.06645 0.00000 0.04595 14 4XZ 0.00000 0.03417 0.00000 -0.01715 0.00000 15 4YZ 0.00000 0.05209 0.00000 -0.03009 0.00000 16 2 H 1S -0.18447 0.01141 0.05893 -0.00533 -0.02227 17 2S -0.09281 0.03535 0.00296 -0.01574 0.03831 18 3PX 0.02244 -0.06605 -0.04826 -0.43452 -0.00767 19 3PY -0.11953 0.04090 0.02950 0.14994 0.00987 20 3PZ 0.06542 -0.06714 -0.00141 -0.25091 0.00932 21 3 H 1S 0.03430 0.00000 -0.18404 0.00000 -0.03476 22 2S 0.07474 0.00000 0.07113 0.00000 -0.02621 23 3PX 0.02549 0.00000 -0.10091 0.00000 -0.00961 24 3PY 0.15386 0.00000 -0.15385 0.00000 0.05744 25 3PZ 0.00000 0.08338 0.00000 0.52813 0.00000 26 4 H 1S -0.18447 -0.01141 0.05893 0.00533 -0.02227 27 2S -0.09281 -0.03535 0.00296 0.01574 0.03831 28 3PX 0.02244 0.06605 -0.04826 0.43452 -0.00767 29 3PY -0.11953 -0.04090 0.02950 -0.14994 0.00987 30 3PZ -0.06542 -0.06714 0.00141 -0.25091 -0.00932 31 5 C 1S 0.00835 0.00144 0.00464 -0.00228 -0.00521 32 2S 0.13581 -0.19732 -0.02440 0.06381 0.03277 33 2PX -0.07025 0.01967 -0.00217 -0.05544 0.01041 34 2PY 0.05346 -0.04438 -0.00827 0.04154 0.05996 35 2PZ -0.01019 0.07213 -0.01148 0.00640 -0.05509 36 3S -0.40728 0.22425 0.23638 -0.03152 0.17153 37 3PX -0.15904 0.14115 -0.14902 0.18360 -0.28078 38 3PY -0.16781 0.06112 -0.01620 -0.13132 -0.20771 39 3PZ 0.24170 -0.11839 -0.26553 -0.14559 0.02416 40 4XX -0.01482 0.09494 -0.04640 0.10557 -0.23813 41 4YY 0.02638 -0.10636 -0.04480 0.00061 0.21395 42 4ZZ 0.00438 0.06746 0.13465 -0.13271 0.00356 43 4XY -0.12053 -0.01998 0.02279 0.06788 0.06082 44 4XZ 0.12679 0.01710 0.16225 0.03569 0.01254 45 4YZ 0.16439 -0.04666 -0.02917 -0.06536 0.03880 46 6 H 1S -0.05727 0.01684 0.04193 0.13337 -0.03461 47 2S 0.00729 -0.02026 0.01126 0.08437 -0.01989 48 3PX 0.02588 -0.10689 -0.06084 -0.07191 -0.09756 49 3PY -0.00658 -0.06386 -0.04726 0.03712 -0.12224 50 3PZ -0.04974 0.00314 0.03621 0.04306 -0.00175 51 7 H 1S 0.09194 0.07000 -0.02513 -0.05245 -0.17774 52 2S -0.15012 -0.02769 0.02282 0.01448 -0.13741 53 3PX 0.07372 -0.01229 0.10581 0.00269 0.29956 54 3PY -0.05643 -0.05405 -0.04446 0.02935 -0.00262 55 3PZ -0.11563 -0.06184 -0.02749 0.03081 -0.14049 56 8 H 1S 0.08573 -0.12273 0.06053 -0.08380 0.20064 57 2S 0.06942 -0.04643 -0.01562 -0.05955 0.00337 58 3PX 0.02103 -0.02946 0.03124 -0.05974 0.10777 59 3PY -0.05658 0.02875 0.11849 0.05183 0.25754 60 3PZ 0.06202 0.03818 0.14204 0.06549 0.08057 61 9 C 1S -0.10581 0.00000 -0.00131 0.00000 -0.02627 62 2S -1.00774 0.00000 0.12025 0.00000 -0.27691 63 2PX 0.20557 0.00000 0.04055 0.00000 0.07970 64 2PY 0.03265 0.00000 0.03514 0.00000 -0.02024 65 2PZ 0.00000 -0.07052 0.00000 -0.03238 0.00000 66 3S 7.52304 0.00000 -1.05514 0.00000 2.14024 67 3PX -0.11377 0.00000 0.67339 0.00000 -0.14765 68 3PY -2.20834 0.00000 -0.37406 0.00000 -0.43706 69 3PZ 0.00000 0.28805 0.00000 0.19950 0.00000 70 4XX -0.05839 0.00000 -0.01759 0.00000 0.02322 71 4YY 0.05384 0.00000 0.43798 0.00000 -0.04398 72 4ZZ -0.01393 0.00000 -0.38780 0.00000 0.03357 73 4XY -0.10731 0.00000 -0.26982 0.00000 0.02047 74 4XZ 0.00000 -0.16913 0.00000 0.01499 0.00000 75 4YZ 0.00000 0.29068 0.00000 0.03185 0.00000 76 10 H 1S -0.36008 0.22404 0.19531 0.02372 -0.12362 77 2S -0.27534 0.00735 0.18855 0.08295 -0.13529 78 3PX -0.01375 -0.05564 -0.12018 0.00682 0.05569 79 3PY -0.02419 -0.00694 0.17191 -0.01415 -0.05029 80 3PZ 0.02426 -0.11603 0.07925 -0.03771 -0.02007 81 11 H 1S -0.36008 -0.22404 0.19531 -0.02372 -0.12362 82 2S -0.27534 -0.00735 0.18855 -0.08295 -0.13529 83 3PX -0.01375 0.05564 -0.12018 -0.00682 0.05569 84 3PY -0.02419 0.00694 0.17191 0.01415 -0.05029 85 3PZ -0.02426 -0.11603 -0.07925 -0.03771 0.02007 86 12 C 1S 0.00835 -0.00144 0.00464 0.00228 -0.00521 87 2S 0.13581 0.19732 -0.02440 -0.06381 0.03277 88 2PX -0.07025 -0.01967 -0.00217 0.05544 0.01041 89 2PY 0.05346 0.04438 -0.00827 -0.04154 0.05996 90 2PZ 0.01019 0.07213 0.01148 0.00640 0.05509 91 3S -0.40728 -0.22425 0.23638 0.03152 0.17153 92 3PX -0.15904 -0.14115 -0.14902 -0.18360 -0.28078 93 3PY -0.16781 -0.06112 -0.01620 0.13132 -0.20771 94 3PZ -0.24170 -0.11839 0.26553 -0.14559 -0.02416 95 4XX -0.01482 -0.09494 -0.04640 -0.10557 -0.23813 96 4YY 0.02638 0.10636 -0.04480 -0.00061 0.21395 97 4ZZ 0.00438 -0.06746 0.13465 0.13271 0.00356 98 4XY -0.12053 0.01998 0.02279 -0.06788 0.06082 99 4XZ -0.12679 0.01710 -0.16225 0.03569 -0.01254 100 4YZ -0.16439 -0.04666 0.02917 -0.06536 -0.03880 101 13 H 1S 0.08573 0.12273 0.06053 0.08380 0.20064 102 2S 0.06942 0.04643 -0.01562 0.05955 0.00337 103 3PX 0.02103 0.02946 0.03124 0.05974 0.10777 104 3PY -0.05658 -0.02875 0.11849 -0.05183 0.25754 105 3PZ -0.06202 0.03818 -0.14204 0.06549 -0.08057 106 14 H 1S 0.09194 -0.07000 -0.02513 0.05245 -0.17774 107 2S -0.15012 0.02769 0.02282 -0.01448 -0.13741 108 3PX 0.07372 0.01229 0.10581 -0.00269 0.29956 109 3PY -0.05643 0.05405 -0.04446 -0.02935 -0.00262 110 3PZ 0.11563 -0.06184 0.02749 0.03081 0.14049 111 15 H 1S -0.05727 -0.01684 0.04193 -0.13337 -0.03461 112 2S 0.00729 0.02026 0.01126 -0.08437 -0.01989 113 3PX 0.02588 0.10689 -0.06084 0.07191 -0.09756 114 3PY -0.00658 0.06386 -0.04726 -0.03712 -0.12224 115 3PZ 0.04974 0.00314 -0.03621 0.04306 0.00175 116 16 N 1S 0.03916 0.00000 0.02637 0.00000 0.01695 117 2S 0.54326 0.00000 -0.00471 0.00000 0.39111 118 2PX -0.24373 0.00000 -0.02058 0.00000 -0.07319 119 2PY 0.12044 0.00000 -0.04681 0.00000 -0.04418 120 2PZ 0.00000 -0.07630 0.00000 0.03803 0.00000 121 3S -2.12641 0.00000 -0.52917 0.00000 -1.11254 122 3PX 1.80247 0.00000 0.24240 0.00000 0.41239 123 3PY -0.63614 0.00000 0.96082 0.00000 -0.00438 124 3PZ 0.00000 0.10644 0.00000 -0.08960 0.00000 125 4XX 0.04058 0.00000 -0.08604 0.00000 -0.01161 126 4YY 0.08736 0.00000 0.16390 0.00000 0.00627 127 4ZZ 0.01123 0.00000 0.03845 0.00000 0.02551 128 4XY 0.09270 0.00000 -0.23839 0.00000 0.02999 129 4XZ 0.00000 0.05538 0.00000 -0.00974 0.00000 130 4YZ 0.00000 -0.06830 0.00000 0.02666 0.00000 131 17 C 1S 0.02260 0.00000 -0.00066 0.00000 0.01051 132 2S 0.67062 0.00000 -0.31562 0.00000 0.12926 133 2PX -0.03031 0.00000 -0.23778 0.00000 -0.00918 134 2PY 0.16249 0.00000 -0.16633 0.00000 0.07364 135 2PZ 0.00000 0.05444 0.00000 -0.01279 0.00000 136 3S -0.78944 0.00000 -1.05075 0.00000 0.06908 137 3PX -2.36301 0.00000 0.40984 0.00000 -0.56467 138 3PY -5.37212 0.00000 1.91828 0.00000 -1.67302 139 3PZ 0.00000 -0.05737 0.00000 -0.00753 0.00000 140 4XX -0.25624 0.00000 -0.10858 0.00000 0.30277 141 4YY 0.06218 0.00000 0.03630 0.00000 0.05511 142 4ZZ 0.05230 0.00000 0.11109 0.00000 -0.36809 143 4XY 0.04371 0.00000 -0.08498 0.00000 -0.11014 144 4XZ 0.00000 -0.48597 0.00000 0.15515 0.00000 145 4YZ 0.00000 0.18647 0.00000 -0.06886 0.00000 146 18 N 1S 0.03937 0.00000 -0.01718 0.00000 0.00914 147 2S 0.71858 0.00000 -0.45003 0.00000 0.28392 148 2PX -0.08715 0.00000 -0.08107 0.00000 0.01632 149 2PY -0.07530 0.00000 0.01461 0.00000 -0.01676 150 2PZ 0.00000 0.00328 0.00000 0.00146 0.00000 151 3S -5.20978 0.00000 2.41678 0.00000 -1.72118 152 3PX -0.42753 0.00000 0.49586 0.00000 -0.24112 153 3PY -1.34408 0.00000 0.64060 0.00000 -0.44182 154 3PZ 0.00000 -0.00251 0.00000 -0.00213 0.00000 155 4XX 0.39684 0.00000 0.31435 0.00000 -0.34610 156 4YY 0.08974 0.00000 -0.26355 0.00000 0.01255 157 4ZZ -0.37541 0.00000 -0.09466 0.00000 0.33898 158 4XY 0.03261 0.00000 0.23009 0.00000 0.15068 159 4XZ 0.00000 0.60900 0.00000 -0.16799 0.00000 160 4YZ 0.00000 -0.36157 0.00000 0.06491 0.00000 106 107 108 109 110 V V V V V Eigenvalues -- 1.82653 1.83827 1.86025 1.86808 1.89078 1 1 C 1S 0.00000 -0.00144 0.00000 0.00123 0.00000 2 2S 0.00000 -0.09334 0.00000 -0.03406 0.00000 3 2PX 0.00000 0.10638 0.00000 -0.09897 0.00000 4 2PY 0.00000 0.01262 0.00000 0.06707 0.00000 5 2PZ 0.05533 0.00000 -0.15310 0.00000 -0.12903 6 3S 0.00000 -0.06474 0.00000 -0.11831 0.00000 7 3PX 0.00000 -0.52337 0.00000 0.14915 0.00000 8 3PY 0.00000 0.26453 0.00000 -0.00706 0.00000 9 3PZ -0.23632 0.00000 0.50723 0.00000 0.66708 10 4XX 0.00000 -0.30641 0.00000 0.31499 0.00000 11 4YY 0.00000 0.03551 0.00000 -0.13728 0.00000 12 4ZZ 0.00000 0.28525 0.00000 -0.15765 0.00000 13 4XY 0.00000 -0.02296 0.00000 0.17171 0.00000 14 4XZ 0.10356 0.00000 -0.22413 0.00000 -0.27211 15 4YZ -0.14027 0.00000 0.42215 0.00000 0.20986 16 2 H 1S 0.12375 -0.17934 -0.35061 0.11430 -0.31095 17 2S 0.04341 -0.05322 -0.02866 -0.00211 -0.06335 18 3PX 0.05385 0.13320 0.03225 -0.11905 0.15141 19 3PY -0.04464 -0.05231 0.07843 -0.02403 -0.02740 20 3PZ 0.13895 -0.01973 -0.26939 0.05939 -0.09533 21 3 H 1S 0.00000 0.29449 0.00000 -0.24106 0.00000 22 2S 0.00000 0.11082 0.00000 0.04734 0.00000 23 3PX 0.00000 0.15467 0.00000 -0.15301 0.00000 24 3PY 0.00000 -0.14488 0.00000 0.13837 0.00000 25 3PZ -0.02786 0.00000 -0.07763 0.00000 -0.27918 26 4 H 1S -0.12375 -0.17934 0.35061 0.11430 0.31095 27 2S -0.04341 -0.05322 0.02866 -0.00211 0.06335 28 3PX -0.05385 0.13320 -0.03225 -0.11905 -0.15141 29 3PY 0.04464 -0.05231 -0.07843 -0.02403 0.02740 30 3PZ 0.13895 0.01973 -0.26939 -0.05939 -0.09533 31 5 C 1S -0.00244 -0.00854 0.02038 0.00801 -0.00134 32 2S 0.04821 0.03189 0.05489 0.01964 0.00578 33 2PX -0.03450 -0.02939 0.06357 -0.10469 -0.03669 34 2PY -0.00361 -0.00574 -0.03683 0.00148 0.11678 35 2PZ -0.01700 -0.08792 -0.00937 0.03149 0.07813 36 3S -0.03458 0.27326 -0.43397 -0.15715 0.02827 37 3PX 0.11556 -0.17015 -0.18063 0.16474 0.15349 38 3PY 0.08948 0.09688 -0.08777 -0.13224 -0.59329 39 3PZ 0.00506 -0.06324 0.22971 0.02810 -0.41490 40 4XX 0.04963 -0.10261 -0.20277 0.28749 0.11061 41 4YY -0.03948 -0.06808 0.02989 -0.10382 0.11979 42 4ZZ -0.03260 0.14465 0.24515 -0.15921 -0.24021 43 4XY -0.02724 -0.00827 -0.02285 -0.03801 0.26114 44 4XZ -0.01380 0.02940 0.00281 0.16065 0.13064 45 4YZ -0.01022 0.13253 0.06068 -0.00800 -0.15362 46 6 H 1S 0.00780 -0.13498 -0.10967 0.16510 0.40136 47 2S 0.01235 -0.01537 -0.01273 -0.02669 0.06588 48 3PX -0.31993 0.26197 0.04421 -0.05693 -0.12435 49 3PY -0.22332 0.04744 -0.10970 0.10493 0.13831 50 3PZ 0.01260 -0.02417 -0.02690 0.01658 0.08892 51 7 H 1S 0.04992 0.00580 0.03079 0.08093 -0.31525 52 2S 0.04526 0.03938 -0.01995 -0.06317 -0.03863 53 3PX 0.29932 -0.12215 0.10794 -0.14727 0.01432 54 3PY -0.12665 0.01544 -0.05205 0.01092 0.13225 55 3PZ -0.17012 0.05785 -0.10027 -0.01773 0.06616 56 8 H 1S -0.04552 0.08146 0.26092 -0.19157 -0.11963 57 2S -0.03258 -0.00836 -0.02497 -0.00403 -0.00147 58 3PX -0.02835 0.04529 0.10553 -0.14219 -0.05603 59 3PY 0.32062 -0.19018 0.08209 -0.09769 0.13383 60 3PZ 0.19106 -0.10239 -0.03872 0.09457 0.13188 61 9 C 1S 0.00000 -0.02883 0.00000 -0.05157 0.00000 62 2S 0.00000 -0.28479 0.00000 -0.27643 0.00000 63 2PX 0.00000 0.09401 0.00000 0.12607 0.00000 64 2PY 0.00000 0.04671 0.00000 0.00900 0.00000 65 2PZ -0.00847 0.00000 -0.09105 0.00000 -0.01192 66 3S 0.00000 1.47570 0.00000 2.07549 0.00000 67 3PX 0.00000 0.23726 0.00000 0.09534 0.00000 68 3PY 0.00000 -0.88733 0.00000 -0.52258 0.00000 69 3PZ 0.03080 0.00000 0.18494 0.00000 0.20133 70 4XX 0.00000 0.02721 0.00000 -0.24631 0.00000 71 4YY 0.00000 0.26744 0.00000 0.14456 0.00000 72 4ZZ 0.00000 -0.23611 0.00000 -0.00070 0.00000 73 4XY 0.00000 -0.13023 0.00000 0.03766 0.00000 74 4XZ 0.03860 0.00000 -0.24684 0.00000 -0.00042 75 4YZ 0.03249 0.00000 0.14119 0.00000 -0.03943 76 10 H 1S 0.00458 -0.00503 0.16359 -0.16204 0.02476 77 2S 0.01530 0.00009 0.00829 -0.01823 0.06346 78 3PX 0.02775 0.01016 0.07138 0.03151 -0.02801 79 3PY -0.04949 0.05736 0.00429 -0.04171 -0.01042 80 3PZ -0.05891 0.01126 -0.16800 0.00481 0.02501 81 11 H 1S -0.00458 -0.00503 -0.16359 -0.16204 -0.02476 82 2S -0.01530 0.00009 -0.00829 -0.01823 -0.06346 83 3PX -0.02775 0.01016 -0.07138 0.03151 0.02801 84 3PY 0.04949 0.05736 -0.00429 -0.04171 0.01042 85 3PZ -0.05891 -0.01126 -0.16800 -0.00481 0.02501 86 12 C 1S 0.00244 -0.00854 -0.02038 0.00801 0.00134 87 2S -0.04821 0.03189 -0.05489 0.01964 -0.00578 88 2PX 0.03450 -0.02939 -0.06357 -0.10469 0.03669 89 2PY 0.00361 -0.00574 0.03683 0.00148 -0.11678 90 2PZ -0.01700 0.08792 -0.00937 -0.03149 0.07813 91 3S 0.03458 0.27326 0.43397 -0.15715 -0.02827 92 3PX -0.11556 -0.17015 0.18063 0.16474 -0.15349 93 3PY -0.08948 0.09688 0.08777 -0.13224 0.59329 94 3PZ 0.00506 0.06324 0.22971 -0.02810 -0.41490 95 4XX -0.04963 -0.10261 0.20277 0.28749 -0.11061 96 4YY 0.03948 -0.06808 -0.02989 -0.10382 -0.11979 97 4ZZ 0.03260 0.14465 -0.24515 -0.15921 0.24021 98 4XY 0.02724 -0.00827 0.02285 -0.03801 -0.26114 99 4XZ -0.01380 -0.02940 0.00281 -0.16065 0.13064 100 4YZ -0.01022 -0.13253 0.06068 0.00800 -0.15362 101 13 H 1S 0.04552 0.08146 -0.26092 -0.19157 0.11963 102 2S 0.03258 -0.00836 0.02497 -0.00403 0.00147 103 3PX 0.02835 0.04529 -0.10553 -0.14219 0.05603 104 3PY -0.32062 -0.19018 -0.08209 -0.09769 -0.13383 105 3PZ 0.19106 0.10239 -0.03872 -0.09457 0.13188 106 14 H 1S -0.04992 0.00580 -0.03079 0.08093 0.31525 107 2S -0.04526 0.03938 0.01995 -0.06317 0.03863 108 3PX -0.29932 -0.12215 -0.10794 -0.14727 -0.01432 109 3PY 0.12665 0.01544 0.05205 0.01092 -0.13225 110 3PZ -0.17012 -0.05785 -0.10027 0.01773 0.06616 111 15 H 1S -0.00780 -0.13498 0.10967 0.16510 -0.40136 112 2S -0.01235 -0.01537 0.01273 -0.02669 -0.06588 113 3PX 0.31993 0.26197 -0.04421 -0.05693 0.12435 114 3PY 0.22332 0.04744 0.10970 0.10493 -0.13831 115 3PZ 0.01260 0.02417 -0.02690 -0.01658 0.08892 116 16 N 1S 0.00000 0.02174 0.00000 -0.01385 0.00000 117 2S 0.00000 0.41513 0.00000 0.26049 0.00000 118 2PX 0.00000 -0.07754 0.00000 -0.22434 0.00000 119 2PY 0.00000 -0.08271 0.00000 -0.02715 0.00000 120 2PZ 0.01038 0.00000 -0.11300 0.00000 0.03025 121 3S 0.00000 -1.32361 0.00000 -0.37733 0.00000 122 3PX 0.00000 0.63309 0.00000 0.89976 0.00000 123 3PY 0.00000 0.57572 0.00000 0.08443 0.00000 124 3PZ -0.01531 0.00000 0.35806 0.00000 -0.07262 125 4XX 0.00000 -0.05272 0.00000 -0.04744 0.00000 126 4YY 0.00000 0.08925 0.00000 -0.01825 0.00000 127 4ZZ 0.00000 0.01204 0.00000 -0.02086 0.00000 128 4XY 0.00000 -0.04315 0.00000 0.00144 0.00000 129 4XZ -0.03443 0.00000 0.01570 0.00000 0.03283 130 4YZ 0.00786 0.00000 0.02706 0.00000 0.00875 131 17 C 1S 0.00000 0.00011 0.00000 -0.00546 0.00000 132 2S 0.00000 0.03428 0.00000 0.06214 0.00000 133 2PX 0.00000 -0.11101 0.00000 -0.07967 0.00000 134 2PY 0.00000 -0.11139 0.00000 -0.05611 0.00000 135 2PZ -0.03410 0.00000 0.00192 0.00000 -0.03207 136 3S 0.00000 -1.43886 0.00000 -0.58623 0.00000 137 3PX 0.00000 -0.18924 0.00000 -0.31635 0.00000 138 3PY 0.00000 0.02789 0.00000 -0.80499 0.00000 139 3PZ 0.10505 0.00000 -0.08455 0.00000 -0.07961 140 4XX 0.00000 0.23190 0.00000 0.26534 0.00000 141 4YY 0.00000 0.03561 0.00000 0.04650 0.00000 142 4ZZ 0.00000 -0.32684 0.00000 -0.40620 0.00000 143 4XY 0.00000 -0.14880 0.00000 -0.10528 0.00000 144 4XZ 0.14426 0.00000 0.15271 0.00000 -0.07476 145 4YZ -0.03499 0.00000 -0.08803 0.00000 0.01911 146 18 N 1S 0.00000 -0.00538 0.00000 0.00265 0.00000 147 2S 0.00000 -0.23697 0.00000 -0.03835 0.00000 148 2PX 0.00000 -0.04053 0.00000 -0.03118 0.00000 149 2PY 0.00000 -0.04348 0.00000 -0.06467 0.00000 150 2PZ 0.01926 0.00000 -0.00955 0.00000 -0.00928 151 3S 0.00000 0.76048 0.00000 -0.42844 0.00000 152 3PX 0.00000 0.22003 0.00000 0.00379 0.00000 153 3PY 0.00000 0.29295 0.00000 -0.04017 0.00000 154 3PZ -0.05468 0.00000 0.03349 0.00000 0.04432 155 4XX 0.00000 -0.17220 0.00000 -0.22943 0.00000 156 4YY 0.00000 -0.13384 0.00000 -0.06080 0.00000 157 4ZZ 0.00000 0.29113 0.00000 0.28478 0.00000 158 4XY 0.00000 0.23783 0.00000 0.19357 0.00000 159 4XZ -0.14252 0.00000 -0.14740 0.00000 0.07462 160 4YZ 0.03774 0.00000 0.07291 0.00000 0.04542 111 112 113 114 115 V V V V V Eigenvalues -- 1.89092 1.90515 1.90883 1.92030 1.94662 1 1 C 1S -0.01160 -0.02873 0.01839 0.00000 0.00000 2 2S -0.04887 -0.10187 0.06918 0.00000 0.00000 3 2PX -0.00245 0.05399 0.14680 0.00000 0.00000 4 2PY 0.04810 -0.13512 0.05378 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.06699 0.05536 6 3S -0.03361 1.05932 -0.82347 0.00000 0.00000 7 3PX 0.09907 -0.76297 -0.32513 0.00000 0.00000 8 3PY 0.18068 -0.31999 0.58087 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.08104 -0.21971 10 4XX 0.15250 -0.33577 -0.20387 0.00000 0.00000 11 4YY -0.41047 0.13546 -0.16549 0.00000 0.00000 12 4ZZ 0.14265 0.17776 0.35718 0.00000 0.00000 13 4XY -0.20137 0.16880 -0.13984 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.11766 0.12193 15 4YZ 0.00000 0.00000 0.00000 0.12239 -0.04940 16 2 H 1S -0.08009 -0.20896 -0.14947 -0.10231 0.11622 17 2S 0.06829 -0.05628 0.05736 0.02383 -0.00950 18 3PX -0.00568 0.17657 0.11899 0.09556 0.08409 19 3PY -0.08264 0.01831 -0.07856 0.10511 -0.08635 20 3PZ -0.01443 -0.00357 -0.03647 -0.13843 0.15554 21 3 H 1S -0.16239 0.28184 0.32096 0.00000 0.00000 22 2S 0.09824 0.00465 0.09281 0.00000 0.00000 23 3PX -0.07391 0.18027 0.11272 0.00000 0.00000 24 3PY -0.09661 -0.02168 -0.18858 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 -0.16827 -0.04010 26 4 H 1S -0.08009 -0.20896 -0.14947 0.10231 -0.11622 27 2S 0.06829 -0.05628 0.05736 -0.02383 0.00950 28 3PX -0.00568 0.17657 0.11899 -0.09556 -0.08409 29 3PY -0.08264 0.01831 -0.07856 -0.10511 0.08635 30 3PZ 0.01443 0.00357 0.03647 -0.13843 0.15554 31 5 C 1S 0.01820 -0.00312 0.01081 0.00185 0.00344 32 2S 0.05665 0.00743 0.01487 0.03208 0.04118 33 2PX 0.06203 -0.08456 -0.03167 -0.12251 -0.07684 34 2PY 0.06765 0.10209 -0.08008 -0.07939 0.01080 35 2PZ 0.09669 -0.00256 0.07898 -0.00547 0.00972 36 3S -0.69322 0.34706 -0.58265 -0.10557 -0.04116 37 3PX -0.02489 0.09465 0.47829 0.43689 0.37247 38 3PY -0.48948 0.01601 -0.01989 0.27972 -0.00735 39 3PZ 0.23078 -0.35036 0.34318 0.00260 -0.10780 40 4XX -0.03808 0.08233 0.25062 0.27656 0.15154 41 4YY 0.29223 0.01257 -0.10952 -0.30126 -0.10678 42 4ZZ -0.24658 -0.03840 -0.18880 0.03151 -0.05026 43 4XY 0.21534 0.02012 0.03148 -0.14032 0.05848 44 4XZ -0.04012 0.20571 -0.21716 -0.06684 0.00675 45 4YZ 0.05742 -0.31600 0.17971 -0.07968 -0.04405 46 6 H 1S 0.15570 0.25910 -0.03186 0.01322 0.13806 47 2S 0.04924 -0.07411 0.08077 0.01520 -0.00845 48 3PX 0.08137 -0.14175 -0.24551 -0.12900 0.04851 49 3PY 0.26259 0.12004 -0.11665 -0.12953 0.11058 50 3PZ -0.04401 0.09247 -0.07490 0.02879 0.00897 51 7 H 1S -0.26606 -0.02304 0.15779 0.32922 0.05731 52 2S 0.02517 -0.06115 0.03893 -0.00710 0.05154 53 3PX 0.01432 0.05950 0.02864 -0.23324 -0.09569 54 3PY 0.19343 0.00656 -0.04018 -0.11112 0.02486 55 3PZ 0.15092 0.15953 -0.18241 -0.10353 0.11193 56 8 H 1S 0.11915 -0.10949 -0.22371 -0.26909 -0.18230 57 2S 0.05508 -0.05476 0.02339 -0.02695 -0.05086 58 3PX 0.02904 -0.04002 -0.13418 -0.16966 -0.07498 59 3PY 0.04957 0.07198 0.14451 -0.19349 -0.04364 60 3PZ -0.10904 0.17022 0.04475 0.10300 -0.03714 61 9 C 1S -0.01581 -0.04573 0.02038 0.00000 0.00000 62 2S -0.31248 -0.44156 0.11603 0.00000 0.00000 63 2PX -0.06383 0.10878 -0.07615 0.00000 0.00000 64 2PY 0.02532 0.08356 0.03194 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.04682 -0.24294 66 3S 1.25619 2.94993 -1.37178 0.00000 0.00000 67 3PX -0.47415 0.12114 -0.57240 0.00000 0.00000 68 3PY -0.65006 -1.10031 -0.07262 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.13809 0.99670 70 4XX -0.23281 0.26624 -0.31804 0.00000 0.00000 71 4YY 0.24387 0.07785 0.23469 0.00000 0.00000 72 4ZZ 0.02485 -0.27702 0.06375 0.00000 0.00000 73 4XY 0.15692 0.21175 0.09417 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.04874 -0.21504 75 4YZ 0.00000 0.00000 0.00000 -0.08641 0.48648 76 10 H 1S -0.06372 0.01540 0.07463 -0.06206 0.48230 77 2S -0.00663 -0.15677 0.09027 -0.01455 0.03232 78 3PX 0.05416 -0.05997 0.03992 -0.04388 0.03911 79 3PY 0.01365 0.02624 0.00055 0.00940 0.08721 80 3PZ -0.01225 -0.05922 0.01409 0.09295 -0.27495 81 11 H 1S -0.06372 0.01540 0.07463 0.06206 -0.48230 82 2S -0.00663 -0.15677 0.09027 0.01455 -0.03232 83 3PX 0.05416 -0.05997 0.03992 0.04388 -0.03911 84 3PY 0.01365 0.02624 0.00055 -0.00940 -0.08721 85 3PZ 0.01225 0.05922 -0.01409 0.09295 -0.27495 86 12 C 1S 0.01820 -0.00312 0.01081 -0.00185 -0.00344 87 2S 0.05665 0.00743 0.01487 -0.03208 -0.04118 88 2PX 0.06203 -0.08456 -0.03167 0.12251 0.07684 89 2PY 0.06765 0.10209 -0.08008 0.07939 -0.01080 90 2PZ -0.09669 0.00256 -0.07898 -0.00547 0.00972 91 3S -0.69322 0.34706 -0.58265 0.10557 0.04116 92 3PX -0.02489 0.09465 0.47829 -0.43689 -0.37247 93 3PY -0.48948 0.01601 -0.01989 -0.27972 0.00735 94 3PZ -0.23078 0.35036 -0.34318 0.00260 -0.10780 95 4XX -0.03808 0.08233 0.25062 -0.27656 -0.15154 96 4YY 0.29223 0.01257 -0.10952 0.30126 0.10678 97 4ZZ -0.24658 -0.03840 -0.18880 -0.03151 0.05026 98 4XY 0.21534 0.02012 0.03148 0.14032 -0.05848 99 4XZ 0.04012 -0.20571 0.21716 -0.06684 0.00675 100 4YZ -0.05742 0.31600 -0.17971 -0.07968 -0.04405 101 13 H 1S 0.11915 -0.10949 -0.22371 0.26909 0.18230 102 2S 0.05508 -0.05476 0.02339 0.02695 0.05086 103 3PX 0.02904 -0.04002 -0.13418 0.16966 0.07498 104 3PY 0.04957 0.07198 0.14451 0.19349 0.04364 105 3PZ 0.10904 -0.17022 -0.04475 0.10300 -0.03714 106 14 H 1S -0.26606 -0.02304 0.15779 -0.32922 -0.05731 107 2S 0.02517 -0.06115 0.03893 0.00710 -0.05154 108 3PX 0.01432 0.05950 0.02864 0.23324 0.09569 109 3PY 0.19343 0.00656 -0.04018 0.11112 -0.02486 110 3PZ -0.15092 -0.15953 0.18241 -0.10353 0.11193 111 15 H 1S 0.15570 0.25910 -0.03186 -0.01322 -0.13806 112 2S 0.04924 -0.07411 0.08077 -0.01520 0.00845 113 3PX 0.08137 -0.14175 -0.24551 0.12900 -0.04851 114 3PY 0.26259 0.12004 -0.11665 0.12953 -0.11058 115 3PZ 0.04401 -0.09247 0.07490 0.02879 0.00897 116 16 N 1S -0.10283 0.11410 -0.13500 0.00000 0.00000 117 2S -0.15463 0.42865 -0.40307 0.00000 0.00000 118 2PX 0.04908 -0.03440 0.02761 0.00000 0.00000 119 2PY 0.14286 0.10674 -0.05862 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 -0.05602 0.05043 121 3S 1.88722 -2.88270 3.16825 0.00000 0.00000 122 3PX 0.15587 0.36376 -0.20882 0.00000 0.00000 123 3PY -0.27461 -0.38765 0.06700 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.12168 -0.11587 125 4XX -0.14321 0.13143 -0.17551 0.00000 0.00000 126 4YY -0.05808 0.15687 -0.14840 0.00000 0.00000 127 4ZZ -0.15770 0.09747 -0.13993 0.00000 0.00000 128 4XY 0.00035 0.02047 -0.03435 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.01693 0.01232 130 4YZ 0.00000 0.00000 0.00000 0.06502 0.01246 131 17 C 1S 0.00002 0.00379 -0.00412 0.00000 0.00000 132 2S 0.19410 0.06356 -0.27557 0.00000 0.00000 133 2PX -0.05434 -0.01271 -0.14480 0.00000 0.00000 134 2PY -0.06208 -0.10286 -0.09346 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 -0.05336 0.11716 136 3S -0.87378 -0.82063 0.20958 0.00000 0.00000 137 3PX -0.49835 -0.70163 0.45951 0.00000 0.00000 138 3PY -1.04127 -1.58534 0.42301 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.17401 -0.30695 140 4XX -0.15051 -0.08235 0.06051 0.00000 0.00000 141 4YY 0.02181 0.05753 -0.02600 0.00000 0.00000 142 4ZZ 0.00482 -0.06941 -0.01445 0.00000 0.00000 143 4XY 0.09433 0.00755 0.06953 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.19169 0.23908 145 4YZ 0.00000 0.00000 0.00000 -0.02526 -0.26038 146 18 N 1S -0.00018 0.00298 -0.00105 0.00000 0.00000 147 2S -0.08115 0.05222 -0.11003 0.00000 0.00000 148 2PX -0.05744 -0.03487 0.00500 0.00000 0.00000 149 2PY -0.11425 -0.09064 -0.03820 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.01718 -0.04539 151 3S -0.48580 -1.10736 0.43996 0.00000 0.00000 152 3PX 0.04915 -0.09449 -0.00920 0.00000 0.00000 153 3PY -0.01170 -0.17582 0.14086 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 -0.05618 0.07941 155 4XX 0.08077 -0.11358 0.06473 0.00000 0.00000 156 4YY 0.00444 0.13811 -0.06236 0.00000 0.00000 157 4ZZ -0.12300 -0.05524 0.00055 0.00000 0.00000 158 4XY 0.08824 -0.03623 0.07720 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 -0.09762 -0.28060 160 4YZ 0.00000 0.00000 0.00000 0.06798 -0.08766 116 117 118 119 120 V V V V V Eigenvalues -- 1.97164 2.07533 2.10272 2.11244 2.16837 1 1 C 1S -0.01355 0.00000 0.00308 0.00000 0.04112 2 2S 0.06196 0.00000 -0.03165 0.00000 -0.17973 3 2PX -0.08569 0.00000 -0.07499 0.00000 0.07594 4 2PY -0.04007 0.00000 0.03467 0.00000 0.25920 5 2PZ 0.00000 0.01140 0.00000 -0.08871 0.00000 6 3S 0.29097 0.00000 0.00157 0.00000 -0.99523 7 3PX -0.11305 0.00000 -0.27365 0.00000 0.64906 8 3PY -0.18850 0.00000 0.15425 0.00000 0.62656 9 3PZ 0.00000 0.03415 0.00000 -0.41326 0.00000 10 4XX 0.02378 0.00000 0.16731 0.00000 -0.04745 11 4YY -0.03891 0.00000 -0.17948 0.00000 -0.05810 12 4ZZ -0.04261 0.00000 0.02984 0.00000 0.15803 13 4XY 0.01354 0.00000 0.27365 0.00000 -0.32707 14 4XZ 0.00000 0.00976 0.00000 0.15858 0.00000 15 4YZ 0.00000 -0.04967 0.00000 0.33171 0.00000 16 2 H 1S -0.02865 0.04369 0.01038 -0.00497 0.00565 17 2S 0.04918 -0.06147 -0.10825 0.19203 0.11177 18 3PX -0.10981 0.01834 0.17531 -0.03937 -0.24696 19 3PY -0.02236 0.00053 0.08899 -0.27980 -0.29564 20 3PZ 0.01111 0.02390 0.06444 0.04630 -0.02349 21 3 H 1S -0.00798 0.00000 -0.01230 0.00000 0.04114 22 2S -0.00527 0.00000 0.14798 0.00000 -0.28180 23 3PX -0.05886 0.00000 -0.08676 0.00000 -0.02116 24 3PY 0.26772 0.00000 -0.32416 0.00000 0.05305 25 3PZ 0.00000 0.00151 0.00000 0.17490 0.00000 26 4 H 1S -0.02865 -0.04369 0.01038 0.00497 0.00565 27 2S 0.04918 0.06147 -0.10825 -0.19203 0.11177 28 3PX -0.10981 -0.01834 0.17531 0.03937 -0.24696 29 3PY -0.02236 -0.00053 0.08899 0.27980 -0.29564 30 3PZ -0.01111 0.02390 -0.06444 0.04630 0.02349 31 5 C 1S 0.00705 0.00771 0.01438 0.03409 -0.01364 32 2S -0.04564 0.18563 -0.11149 -0.18276 0.07288 33 2PX 0.04480 -0.06737 -0.02510 0.08572 -0.06354 34 2PY -0.04895 0.01466 -0.05460 -0.15655 -0.03023 35 2PZ 0.01340 -0.03361 0.12731 0.16227 -0.08778 36 3S -0.17855 -0.18051 -0.33144 -0.82405 0.25999 37 3PX -0.07525 0.20372 -0.18858 0.39577 -0.23043 38 3PY 0.18217 0.08237 -0.15613 -0.42564 -0.23448 39 3PZ 0.20349 -0.02383 0.39740 0.50813 -0.24884 40 4XX 0.01383 0.02179 0.18374 0.06377 0.07750 41 4YY 0.03258 -0.05156 0.05247 -0.04271 -0.24757 42 4ZZ -0.00892 -0.01017 -0.22613 0.01120 0.12804 43 4XY -0.12723 0.03348 -0.09879 0.15740 -0.02725 44 4XZ -0.02936 -0.05574 0.12615 -0.19444 0.19155 45 4YZ 0.02750 0.02787 0.16563 0.21236 0.13829 46 6 H 1S -0.08078 -0.00232 -0.00699 -0.01896 -0.01339 47 2S -0.06386 0.07694 -0.12695 0.08284 0.13284 48 3PX 0.08105 0.03284 0.12265 -0.15707 0.06397 49 3PY -0.13511 0.04045 0.03181 0.14372 0.08291 50 3PZ 0.03432 -0.02372 0.05844 -0.27847 -0.05881 51 7 H 1S 0.06896 0.04922 -0.02418 0.03802 0.05727 52 2S 0.06810 0.11683 -0.04605 -0.09835 -0.31863 53 3PX 0.06298 -0.03123 0.09146 -0.12353 0.16006 54 3PY -0.06517 0.00057 -0.02427 0.06921 -0.17802 55 3PZ -0.11753 0.02352 -0.07979 -0.10128 0.31198 56 8 H 1S 0.01618 -0.02020 -0.00228 -0.01322 -0.03450 57 2S 0.06099 -0.06618 0.13465 -0.09930 0.15102 58 3PX 0.02256 -0.02137 -0.10647 -0.04661 -0.04929 59 3PY -0.02153 -0.07365 0.15004 0.10354 0.22117 60 3PZ -0.16902 0.05582 -0.31314 -0.03363 -0.03591 61 9 C 1S -0.02024 0.00000 -0.03109 0.00000 0.00304 62 2S -0.15863 0.00000 0.35115 0.00000 0.25225 63 2PX 0.07455 0.00000 0.24203 0.00000 0.07063 64 2PY 0.15293 0.00000 0.00236 0.00000 -0.11653 65 2PZ 0.00000 -0.14641 0.00000 -0.03860 0.00000 66 3S 0.41990 0.00000 0.57601 0.00000 -0.62652 67 3PX -0.22246 0.00000 0.92504 0.00000 -0.15296 68 3PY -0.39900 0.00000 0.20124 0.00000 0.37233 69 3PZ 0.00000 1.39210 0.00000 -0.56154 0.00000 70 4XX 0.06482 0.00000 0.36068 0.00000 0.07377 71 4YY 0.37612 0.00000 -0.31979 0.00000 -0.15307 72 4ZZ -0.37112 0.00000 -0.13970 0.00000 -0.00362 73 4XY 0.58377 0.00000 -0.02479 0.00000 0.01264 74 4XZ 0.00000 -0.00694 0.00000 -0.29486 0.00000 75 4YZ 0.00000 -0.25499 0.00000 -0.11834 0.00000 76 10 H 1S 0.15873 0.13141 0.02136 -0.08894 0.04469 77 2S -0.16015 0.53814 0.03712 -0.14797 -0.04146 78 3PX 0.03856 0.07916 -0.23490 -0.24833 0.01428 79 3PY 0.14447 -0.51470 -0.02336 0.02475 0.03581 80 3PZ -0.10470 -0.34279 -0.00337 0.06650 0.04018 81 11 H 1S 0.15873 -0.13141 0.02136 0.08894 0.04469 82 2S -0.16015 -0.53814 0.03712 0.14797 -0.04146 83 3PX 0.03856 -0.07916 -0.23490 0.24833 0.01428 84 3PY 0.14447 0.51470 -0.02336 -0.02475 0.03581 85 3PZ 0.10470 -0.34279 0.00337 0.06650 -0.04018 86 12 C 1S 0.00705 -0.00771 0.01438 -0.03409 -0.01364 87 2S -0.04564 -0.18563 -0.11149 0.18276 0.07288 88 2PX 0.04480 0.06737 -0.02510 -0.08572 -0.06354 89 2PY -0.04895 -0.01466 -0.05460 0.15655 -0.03023 90 2PZ -0.01340 -0.03361 -0.12731 0.16227 0.08778 91 3S -0.17855 0.18051 -0.33144 0.82405 0.25999 92 3PX -0.07525 -0.20372 -0.18858 -0.39577 -0.23043 93 3PY 0.18217 -0.08237 -0.15613 0.42564 -0.23448 94 3PZ -0.20349 -0.02383 -0.39740 0.50813 0.24884 95 4XX 0.01383 -0.02179 0.18374 -0.06377 0.07750 96 4YY 0.03258 0.05156 0.05247 0.04271 -0.24757 97 4ZZ -0.00892 0.01017 -0.22613 -0.01120 0.12804 98 4XY -0.12723 -0.03348 -0.09879 -0.15740 -0.02725 99 4XZ 0.02936 -0.05574 -0.12615 -0.19444 -0.19155 100 4YZ -0.02750 0.02787 -0.16563 0.21236 -0.13829 101 13 H 1S 0.01618 0.02020 -0.00228 0.01322 -0.03450 102 2S 0.06099 0.06618 0.13465 0.09930 0.15102 103 3PX 0.02256 0.02137 -0.10647 0.04661 -0.04929 104 3PY -0.02153 0.07365 0.15004 -0.10354 0.22117 105 3PZ 0.16902 0.05582 0.31314 -0.03363 0.03591 106 14 H 1S 0.06896 -0.04922 -0.02418 -0.03802 0.05727 107 2S 0.06810 -0.11683 -0.04605 0.09835 -0.31863 108 3PX 0.06298 0.03123 0.09146 0.12353 0.16006 109 3PY -0.06517 -0.00057 -0.02427 -0.06921 -0.17802 110 3PZ 0.11753 0.02352 0.07979 -0.10128 -0.31198 111 15 H 1S -0.08078 0.00232 -0.00699 0.01896 -0.01339 112 2S -0.06386 -0.07694 -0.12695 -0.08284 0.13284 113 3PX 0.08105 -0.03284 0.12265 0.15707 0.06397 114 3PY -0.13511 -0.04045 0.03181 -0.14372 0.08291 115 3PZ -0.03432 -0.02372 -0.05844 -0.27847 0.05881 116 16 N 1S 0.00592 0.00000 0.00218 0.00000 -0.02457 117 2S 0.06001 0.00000 0.03228 0.00000 -0.14667 118 2PX -0.02940 0.00000 0.02978 0.00000 0.00844 119 2PY 0.07895 0.00000 -0.01420 0.00000 -0.03829 120 2PZ 0.00000 0.11911 0.00000 -0.00468 0.00000 121 3S -0.17229 0.00000 -0.11839 0.00000 0.89664 122 3PX 0.20621 0.00000 1.40496 0.00000 0.09812 123 3PY -0.50612 0.00000 -0.41538 0.00000 1.30500 124 3PZ 0.00000 -0.45181 0.00000 1.70958 0.00000 125 4XX -0.02197 0.00000 -0.41726 0.00000 -0.16243 126 4YY -0.06398 0.00000 0.10277 0.00000 0.29424 127 4ZZ 0.10889 0.00000 0.30647 0.00000 -0.22539 128 4XY 0.10533 0.00000 -0.05744 0.00000 0.24975 129 4XZ 0.00000 0.16810 0.00000 0.24452 0.00000 130 4YZ 0.00000 0.06834 0.00000 -0.37922 0.00000 131 17 C 1S -0.01426 0.00000 0.00212 0.00000 0.01002 132 2S -0.25555 0.00000 0.02782 0.00000 -0.22061 133 2PX -0.06315 0.00000 0.10617 0.00000 0.01792 134 2PY -0.42122 0.00000 0.06948 0.00000 0.03706 135 2PZ 0.00000 -0.22536 0.00000 -0.12317 0.00000 136 3S -1.42441 0.00000 0.62331 0.00000 1.05603 137 3PX 0.41463 0.00000 -0.19961 0.00000 0.32926 138 3PY 0.82085 0.00000 -0.10140 0.00000 -0.12685 139 3PZ 0.00000 -0.51378 0.00000 0.25567 0.00000 140 4XX -0.17459 0.00000 -0.01908 0.00000 0.09826 141 4YY 0.13022 0.00000 0.06990 0.00000 0.02163 142 4ZZ -0.08466 0.00000 -0.00333 0.00000 0.03116 143 4XY 0.08163 0.00000 -0.13774 0.00000 -0.09320 144 4XZ 0.00000 0.00024 0.00000 0.16130 0.00000 145 4YZ 0.00000 0.14371 0.00000 0.12484 0.00000 146 18 N 1S -0.01470 0.00000 0.00290 0.00000 0.00532 147 2S -0.62543 0.00000 0.18488 0.00000 0.22736 148 2PX -0.07823 0.00000 -0.00652 0.00000 0.04077 149 2PY -0.22430 0.00000 0.06639 0.00000 0.07045 150 2PZ 0.00000 -0.02323 0.00000 0.04485 0.00000 151 3S 1.88150 0.00000 -0.54179 0.00000 -0.63674 152 3PX 0.20275 0.00000 -0.07627 0.00000 -0.27668 153 3PY 0.77748 0.00000 -0.22998 0.00000 -0.23849 154 3PZ 0.00000 0.33721 0.00000 -0.04947 0.00000 155 4XX -0.15899 0.00000 -0.10334 0.00000 -0.11245 156 4YY 0.19611 0.00000 0.07247 0.00000 0.08296 157 4ZZ -0.09117 0.00000 0.02648 0.00000 0.03508 158 4XY -0.13757 0.00000 -0.12085 0.00000 -0.14109 159 4XZ 0.00000 0.22805 0.00000 0.03176 0.00000 160 4YZ 0.00000 0.49732 0.00000 0.18246 0.00000 121 122 123 124 125 V V V V V Eigenvalues -- 2.20412 2.21352 2.31454 2.38773 2.40794 1 1 C 1S 0.00000 0.00000 -0.02972 -0.00598 0.00000 2 2S 0.00000 0.00000 0.01693 -0.03655 0.00000 3 2PX 0.00000 0.00000 -0.06704 0.09826 0.00000 4 2PY 0.00000 0.00000 -0.16696 -0.03671 0.00000 5 2PZ -0.00436 -0.05318 0.00000 0.00000 -0.10865 6 3S 0.00000 0.00000 0.79600 0.17333 0.00000 7 3PX 0.00000 0.00000 0.46041 0.12631 0.00000 8 3PY 0.00000 0.00000 -0.77307 -0.13316 0.00000 9 3PZ 0.07983 0.60130 0.00000 0.00000 -0.40475 10 4XX 0.00000 0.00000 -0.24719 -0.23611 0.00000 11 4YY 0.00000 0.00000 0.32132 0.01873 0.00000 12 4ZZ 0.00000 0.00000 -0.06031 0.20301 0.00000 13 4XY 0.00000 0.00000 -0.18640 0.00532 0.00000 14 4XZ -0.01253 -0.08066 0.00000 0.00000 -0.19306 15 4YZ -0.04590 -0.35143 0.00000 0.00000 0.23254 16 2 H 1S -0.00129 0.04265 -0.02200 -0.04955 -0.03907 17 2S -0.04165 -0.37628 0.18980 0.12497 0.30991 18 3PX 0.00085 0.07349 -0.07932 -0.25966 0.14521 19 3PY 0.05456 0.35029 0.07900 0.01268 -0.22296 20 3PZ -0.02061 -0.11041 -0.08038 -0.18078 0.04608 21 3 H 1S 0.00000 0.00000 -0.02847 0.04897 0.00000 22 2S 0.00000 0.00000 -0.45735 -0.22689 0.00000 23 3PX 0.00000 0.00000 0.14218 0.10917 0.00000 24 3PY 0.00000 0.00000 0.49332 0.11028 0.00000 25 3PZ -0.02371 -0.19109 0.00000 0.00000 0.42230 26 4 H 1S 0.00129 -0.04265 -0.02200 -0.04955 0.03907 27 2S 0.04165 0.37628 0.18980 0.12497 -0.30991 28 3PX -0.00085 -0.07349 -0.07932 -0.25966 -0.14521 29 3PY -0.05456 -0.35029 0.07900 0.01268 0.22296 30 3PZ -0.02061 -0.11041 0.08038 0.18078 0.04608 31 5 C 1S -0.00193 0.00504 0.01299 0.00439 -0.01735 32 2S -0.04462 -0.00317 0.06401 -0.00088 -0.13029 33 2PX -0.01171 0.02189 0.05023 -0.05727 -0.09692 34 2PY 0.01277 0.01667 0.05224 0.08570 -0.05018 35 2PZ 0.02948 0.02764 0.05218 0.08997 -0.01545 36 3S 0.05898 -0.13935 -0.30520 -0.12875 0.48853 37 3PX 0.39517 -0.17807 -0.16871 -0.08245 -0.29007 38 3PY -0.24886 -0.51522 -0.22644 0.16400 -0.14806 39 3PZ -0.31726 -0.09156 0.15980 0.19814 -0.18288 40 4XX -0.19336 0.10159 0.11152 0.09771 0.14448 41 4YY -0.09276 -0.24615 -0.06302 0.10469 -0.20180 42 4ZZ 0.29814 0.14691 -0.05248 -0.19757 0.11151 43 4XY 0.15371 0.01383 -0.01989 0.09479 -0.14932 44 4XZ -0.13881 0.11046 0.04217 0.07158 0.06162 45 4YZ 0.03689 0.19364 0.02396 -0.08460 -0.06147 46 6 H 1S -0.04388 -0.02204 0.03991 0.05519 -0.02716 47 2S 0.36702 0.22886 -0.05501 -0.26109 0.00483 48 3PX -0.23773 0.01445 0.08261 -0.01771 0.22803 49 3PY 0.18405 0.21138 0.10776 -0.04217 0.22158 50 3PZ -0.27249 -0.16971 -0.00188 0.18413 -0.00744 51 7 H 1S -0.01568 0.06404 -0.00165 -0.02782 0.01314 52 2S -0.06019 -0.41564 -0.08312 0.16460 -0.32943 53 3PX -0.14090 0.13545 0.10038 0.18268 0.08672 54 3PY 0.04524 -0.10419 0.00759 0.01919 -0.18196 55 3PZ 0.13469 0.30664 -0.02001 -0.18318 0.03777 56 8 H 1S 0.04351 -0.01707 -0.00224 -0.01084 -0.05620 57 2S -0.32794 0.16588 0.18054 0.11444 0.18591 58 3PX 0.06273 -0.03523 -0.01419 -0.07485 -0.07811 59 3PY -0.05145 0.22771 0.10908 -0.23489 0.24883 60 3PZ 0.32684 -0.07915 -0.16802 -0.17091 0.00724 61 9 C 1S 0.00000 0.00000 0.02045 -0.02964 0.00000 62 2S 0.00000 0.00000 -0.03828 -0.12222 0.00000 63 2PX 0.00000 0.00000 -0.11178 0.01243 0.00000 64 2PY 0.00000 0.00000 -0.04081 -0.09079 0.00000 65 2PZ -0.01861 0.04334 0.00000 0.00000 0.18261 66 3S 0.00000 0.00000 -0.72537 1.58073 0.00000 67 3PX 0.00000 0.00000 0.73628 -0.24207 0.00000 68 3PY 0.00000 0.00000 0.78997 -0.86088 0.00000 69 3PZ 0.30094 -0.42619 0.00000 0.00000 -0.14296 70 4XX 0.00000 0.00000 -0.20132 0.10057 0.00000 71 4YY 0.00000 0.00000 0.09605 -0.17868 0.00000 72 4ZZ 0.00000 0.00000 0.14670 0.06576 0.00000 73 4XY 0.00000 0.00000 0.11956 -0.12435 0.00000 74 4XZ 0.35498 -0.20136 0.00000 0.00000 0.15972 75 4YZ 0.04884 -0.03160 0.00000 0.00000 -0.02319 76 10 H 1S -0.04129 -0.01847 -0.00516 -0.06129 -0.05585 77 2S 0.21677 -0.19713 -0.01537 0.05830 0.05576 78 3PX 0.33109 -0.19704 -0.40114 0.18147 0.12840 79 3PY 0.04846 -0.00263 -0.19961 0.25522 -0.05530 80 3PZ -0.04619 0.06225 0.05448 0.10318 0.07915 81 11 H 1S 0.04129 0.01847 -0.00516 -0.06129 0.05585 82 2S -0.21677 0.19713 -0.01537 0.05830 -0.05576 83 3PX -0.33109 0.19704 -0.40114 0.18147 -0.12840 84 3PY -0.04846 0.00263 -0.19961 0.25522 0.05530 85 3PZ -0.04619 0.06225 -0.05448 -0.10318 0.07915 86 12 C 1S 0.00193 -0.00504 0.01299 0.00439 0.01735 87 2S 0.04462 0.00317 0.06401 -0.00088 0.13029 88 2PX 0.01171 -0.02189 0.05023 -0.05727 0.09692 89 2PY -0.01277 -0.01667 0.05224 0.08570 0.05018 90 2PZ 0.02948 0.02764 -0.05218 -0.08997 -0.01545 91 3S -0.05898 0.13935 -0.30520 -0.12875 -0.48853 92 3PX -0.39517 0.17807 -0.16871 -0.08245 0.29007 93 3PY 0.24886 0.51522 -0.22644 0.16400 0.14806 94 3PZ -0.31726 -0.09156 -0.15980 -0.19814 -0.18288 95 4XX 0.19336 -0.10159 0.11152 0.09771 -0.14448 96 4YY 0.09276 0.24615 -0.06302 0.10469 0.20180 97 4ZZ -0.29814 -0.14691 -0.05248 -0.19757 -0.11151 98 4XY -0.15371 -0.01383 -0.01989 0.09479 0.14932 99 4XZ -0.13881 0.11046 -0.04217 -0.07158 0.06162 100 4YZ 0.03689 0.19364 -0.02396 0.08460 -0.06147 101 13 H 1S -0.04351 0.01707 -0.00224 -0.01084 0.05620 102 2S 0.32794 -0.16588 0.18054 0.11444 -0.18591 103 3PX -0.06273 0.03523 -0.01419 -0.07485 0.07811 104 3PY 0.05145 -0.22771 0.10908 -0.23489 -0.24883 105 3PZ 0.32684 -0.07915 0.16802 0.17091 0.00724 106 14 H 1S 0.01568 -0.06404 -0.00165 -0.02782 -0.01314 107 2S 0.06019 0.41564 -0.08312 0.16460 0.32943 108 3PX 0.14090 -0.13545 0.10038 0.18268 -0.08672 109 3PY -0.04524 0.10419 0.00759 0.01919 0.18196 110 3PZ 0.13469 0.30664 0.02001 0.18318 0.03777 111 15 H 1S 0.04388 0.02204 0.03991 0.05519 0.02716 112 2S -0.36702 -0.22886 -0.05501 -0.26109 -0.00483 113 3PX 0.23773 -0.01445 0.08261 -0.01771 -0.22803 114 3PY -0.18405 -0.21138 0.10776 -0.04217 -0.22158 115 3PZ -0.27249 -0.16971 0.00188 -0.18413 -0.00744 116 16 N 1S 0.00000 0.00000 0.01923 -0.00396 0.00000 117 2S 0.00000 0.00000 0.07555 0.03975 0.00000 118 2PX 0.00000 0.00000 0.01106 -0.00032 0.00000 119 2PY 0.00000 0.00000 -0.00858 0.01910 0.00000 120 2PZ -0.02352 -0.00910 0.00000 0.00000 -0.05340 121 3S 0.00000 0.00000 -0.64307 -0.09504 0.00000 122 3PX 0.00000 0.00000 -0.17598 0.23435 0.00000 123 3PY 0.00000 0.00000 -0.72728 -0.16758 0.00000 124 3PZ 0.06509 0.22850 0.00000 0.00000 -0.17913 125 4XX 0.00000 0.00000 0.20087 -0.13220 0.00000 126 4YY 0.00000 0.00000 -0.22249 0.29259 0.00000 127 4ZZ 0.00000 0.00000 0.14116 -0.21590 0.00000 128 4XY 0.00000 0.00000 -0.34197 -0.42412 0.00000 129 4XZ -0.02619 0.01209 0.00000 0.00000 0.29255 130 4YZ -0.01311 -0.05012 0.00000 0.00000 0.47272 131 17 C 1S 0.00000 0.00000 -0.01424 0.04750 0.00000 132 2S 0.00000 0.00000 -0.05603 0.24544 0.00000 133 2PX 0.00000 0.00000 -0.08993 0.01695 0.00000 134 2PY 0.00000 0.00000 0.08010 -0.04453 0.00000 135 2PZ 0.08648 -0.06764 0.00000 0.00000 0.06231 136 3S 0.00000 0.00000 0.63900 -0.53139 0.00000 137 3PX 0.00000 0.00000 -0.03924 -0.60484 0.00000 138 3PY 0.00000 0.00000 0.81966 -1.38673 0.00000 139 3PZ 0.03596 0.12515 0.00000 0.00000 0.08838 140 4XX 0.00000 0.00000 0.13818 0.06083 0.00000 141 4YY 0.00000 0.00000 -0.16258 -0.01912 0.00000 142 4ZZ 0.00000 0.00000 -0.04952 0.14127 0.00000 143 4XY 0.00000 0.00000 0.19654 -0.15987 0.00000 144 4XZ -0.10113 0.07843 0.00000 0.00000 -0.13007 145 4YZ -0.15290 0.09177 0.00000 0.00000 -0.15862 146 18 N 1S 0.00000 0.00000 -0.00278 0.01066 0.00000 147 2S 0.00000 0.00000 -0.07038 0.32909 0.00000 148 2PX 0.00000 0.00000 0.01639 0.01233 0.00000 149 2PY 0.00000 0.00000 -0.00179 0.05902 0.00000 150 2PZ -0.02908 0.01748 0.00000 0.00000 -0.03711 151 3S 0.00000 0.00000 0.46351 -1.38942 0.00000 152 3PX 0.00000 0.00000 0.29230 -0.20879 0.00000 153 3PY 0.00000 0.00000 0.02498 -0.45983 0.00000 154 3PZ -0.07702 0.00357 0.00000 0.00000 -0.07725 155 4XX 0.00000 0.00000 0.23169 -0.01679 0.00000 156 4YY 0.00000 0.00000 -0.20966 -0.08109 0.00000 157 4ZZ 0.00000 0.00000 -0.01158 0.07004 0.00000 158 4XY 0.00000 0.00000 0.32765 -0.14825 0.00000 159 4XZ -0.07156 0.04300 0.00000 0.00000 -0.04853 160 4YZ -0.23953 0.11001 0.00000 0.00000 -0.20604 126 127 128 129 130 V V V V V Eigenvalues -- 2.43288 2.43651 2.45539 2.46557 2.47907 1 1 C 1S -0.00883 0.00000 -0.02405 0.00328 -0.08246 2 2S -0.12746 0.00000 -0.45022 0.43664 -0.32973 3 2PX -0.06353 0.00000 -0.02236 -0.06481 -0.04059 4 2PY 0.01433 0.00000 -0.02157 -0.07763 -0.13051 5 2PZ 0.00000 0.03483 0.00000 0.00000 0.00000 6 3S 0.31955 0.00000 0.94258 -0.27920 2.08611 7 3PX 0.31619 0.00000 -0.50480 0.33219 -0.30314 8 3PY -0.41002 0.00000 -0.74629 0.29232 -0.59179 9 3PZ 0.00000 -0.51939 0.00000 0.00000 0.00000 10 4XX -0.15399 0.00000 0.13926 -0.20135 -0.18813 11 4YY -0.03347 0.00000 -0.17983 0.16419 0.50482 12 4ZZ 0.20919 0.00000 0.21519 -0.09197 -0.22806 13 4XY -0.04505 0.00000 -0.01453 0.15947 0.38821 14 4XZ 0.00000 -0.01885 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.16397 0.00000 0.00000 0.00000 16 2 H 1S -0.03148 0.04649 -0.12168 0.06321 -0.11077 17 2S 0.16528 0.22052 0.01643 -0.01761 -0.20320 18 3PX -0.18219 0.02932 0.18930 -0.22635 -0.16895 19 3PY 0.11408 -0.13756 0.40443 -0.17801 -0.07199 20 3PZ -0.14232 0.06207 -0.11516 0.04510 0.14161 21 3 H 1S -0.04852 0.00000 -0.06863 0.04960 -0.08142 22 2S -0.23384 0.00000 0.15917 -0.19530 -0.17231 23 3PX 0.00123 0.00000 -0.02135 0.01916 0.12818 24 3PY 0.26026 0.00000 0.38269 -0.21695 -0.20373 25 3PZ 0.00000 0.19182 0.00000 0.00000 0.00000 26 4 H 1S -0.03148 -0.04649 -0.12168 0.06321 -0.11077 27 2S 0.16528 -0.22052 0.01643 -0.01761 -0.20320 28 3PX -0.18219 -0.02932 0.18930 -0.22635 -0.16895 29 3PY 0.11408 0.13756 0.40443 -0.17801 -0.07199 30 3PZ 0.14232 0.06207 0.11516 -0.04510 -0.14161 31 5 C 1S 0.03225 -0.03869 0.02134 0.01896 0.02251 32 2S 0.27201 -0.49381 0.04162 -0.07536 0.11226 33 2PX -0.00914 -0.01450 -0.01075 0.01582 0.04794 34 2PY -0.02043 0.04649 0.00541 -0.00147 0.03588 35 2PZ 0.07048 -0.03790 0.01148 0.05194 0.07087 36 3S -0.97520 1.24918 -0.42773 -0.37037 -0.63243 37 3PX 0.56408 -0.04966 -0.22957 0.14805 -0.00912 38 3PY -0.41855 0.20276 -0.26818 0.33272 -0.49847 39 3PZ 0.25992 -0.92732 -0.13005 -0.11144 0.20243 40 4XX -0.19520 -0.02092 0.14000 0.04540 0.07806 41 4YY 0.04792 0.03737 -0.01765 0.18163 -0.12669 42 4ZZ 0.05459 0.15164 -0.11456 -0.18308 0.00197 43 4XY 0.01693 0.02229 -0.00688 0.02900 -0.11056 44 4XZ -0.02679 -0.07061 -0.09797 -0.24231 -0.16324 45 4YZ 0.15697 0.06994 0.27682 0.18007 0.01707 46 6 H 1S 0.09002 -0.07611 0.00008 -0.03356 0.04863 47 2S 0.24299 0.20955 0.18985 0.07493 0.14746 48 3PX -0.28748 0.07091 0.19001 0.08718 0.15074 49 3PY 0.05638 -0.18723 -0.09536 -0.24451 0.24992 50 3PZ -0.22293 0.14549 0.07943 0.16525 -0.11774 51 7 H 1S 0.04949 -0.10673 -0.01326 0.00154 0.05244 52 2S 0.04532 -0.06655 -0.14654 0.33134 -0.21565 53 3PX -0.33145 0.04560 0.12115 0.02656 -0.01002 54 3PY 0.15525 -0.04597 -0.03908 0.08898 0.06564 55 3PZ 0.00136 0.40684 0.31075 0.20824 -0.03985 56 8 H 1S 0.06222 -0.11068 0.03027 -0.02891 0.04199 57 2S -0.22177 -0.15873 0.19466 -0.01736 0.11002 58 3PX -0.02306 0.07187 -0.07424 -0.00900 -0.02126 59 3PY 0.10312 -0.11593 0.05095 -0.16269 0.28783 60 3PZ -0.00310 0.41820 0.22771 0.30970 0.03438 61 9 C 1S -0.08601 0.00000 -0.00073 -0.01412 -0.00247 62 2S -0.66538 0.00000 0.19590 -0.20624 -0.18676 63 2PX 0.11391 0.00000 0.05364 0.03350 -0.03522 64 2PY 0.05137 0.00000 0.02326 0.03030 0.08628 65 2PZ 0.00000 0.00188 0.00000 0.00000 0.00000 66 3S 3.39984 0.00000 0.46396 0.22590 0.99123 67 3PX 0.72152 0.00000 -0.62714 0.98709 -0.66559 68 3PY -0.75251 0.00000 -0.73898 0.46729 -1.04069 69 3PZ 0.00000 -0.51212 0.00000 0.00000 0.00000 70 4XX 0.40486 0.00000 0.00698 -0.01446 -0.04537 71 4YY -0.05424 0.00000 -0.05881 -0.04649 -0.03756 72 4ZZ -0.17155 0.00000 -0.00730 0.16806 0.13806 73 4XY -0.09201 0.00000 -0.05542 0.13897 -0.02199 74 4XZ 0.00000 -0.24249 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.04005 0.00000 0.00000 0.00000 76 10 H 1S -0.14448 -0.04466 0.01925 -0.06222 -0.01759 77 2S -0.13817 -0.22665 0.04363 -0.00488 0.07555 78 3PX -0.07445 -0.19849 0.18719 -0.35812 0.21982 79 3PY 0.05022 0.05274 0.14247 0.02330 0.25064 80 3PZ -0.08710 0.05259 0.00504 0.09318 0.06206 81 11 H 1S -0.14448 0.04466 0.01925 -0.06222 -0.01759 82 2S -0.13817 0.22665 0.04363 -0.00488 0.07555 83 3PX -0.07445 0.19849 0.18719 -0.35812 0.21982 84 3PY 0.05022 -0.05274 0.14247 0.02330 0.25064 85 3PZ 0.08710 0.05259 -0.00504 -0.09318 -0.06206 86 12 C 1S 0.03225 0.03869 0.02134 0.01896 0.02251 87 2S 0.27201 0.49381 0.04162 -0.07536 0.11226 88 2PX -0.00914 0.01450 -0.01075 0.01582 0.04794 89 2PY -0.02043 -0.04649 0.00541 -0.00147 0.03588 90 2PZ -0.07048 -0.03790 -0.01148 -0.05194 -0.07087 91 3S -0.97520 -1.24918 -0.42773 -0.37037 -0.63243 92 3PX 0.56408 0.04966 -0.22957 0.14805 -0.00912 93 3PY -0.41855 -0.20276 -0.26818 0.33272 -0.49847 94 3PZ -0.25992 -0.92732 0.13005 0.11144 -0.20243 95 4XX -0.19520 0.02092 0.14000 0.04540 0.07806 96 4YY 0.04792 -0.03737 -0.01765 0.18163 -0.12669 97 4ZZ 0.05459 -0.15164 -0.11456 -0.18308 0.00197 98 4XY 0.01693 -0.02229 -0.00688 0.02900 -0.11056 99 4XZ 0.02679 -0.07061 0.09797 0.24231 0.16324 100 4YZ -0.15697 0.06994 -0.27682 -0.18007 -0.01707 101 13 H 1S 0.06222 0.11068 0.03027 -0.02891 0.04199 102 2S -0.22177 0.15873 0.19466 -0.01736 0.11002 103 3PX -0.02306 -0.07187 -0.07424 -0.00900 -0.02126 104 3PY 0.10312 0.11593 0.05095 -0.16269 0.28783 105 3PZ 0.00310 0.41820 -0.22771 -0.30970 -0.03438 106 14 H 1S 0.04949 0.10673 -0.01326 0.00154 0.05244 107 2S 0.04532 0.06655 -0.14654 0.33134 -0.21565 108 3PX -0.33145 -0.04560 0.12115 0.02656 -0.01002 109 3PY 0.15525 0.04597 -0.03908 0.08898 0.06564 110 3PZ -0.00136 0.40684 -0.31075 -0.20824 0.03985 111 15 H 1S 0.09002 0.07611 0.00008 -0.03356 0.04863 112 2S 0.24299 -0.20955 0.18985 0.07493 0.14746 113 3PX -0.28748 -0.07091 0.19001 0.08718 0.15074 114 3PY 0.05638 0.18723 -0.09536 -0.24451 0.24992 115 3PZ 0.22293 0.14549 -0.07943 -0.16525 0.11774 116 16 N 1S 0.00025 0.00000 0.00104 0.01353 -0.00592 117 2S 0.06947 0.00000 0.04406 0.06741 0.01292 118 2PX 0.06738 0.00000 -0.01764 0.03057 -0.02728 119 2PY 0.00093 0.00000 -0.04263 0.00943 -0.05844 120 2PZ 0.00000 -0.06466 0.00000 0.00000 0.00000 121 3S -0.23092 0.00000 -0.33683 -0.57256 0.14585 122 3PX 0.97630 0.00000 0.05828 0.37505 -0.19654 123 3PY -0.45832 0.00000 -0.29499 -0.42241 -0.97242 124 3PZ 0.00000 -0.47656 0.00000 0.00000 0.00000 125 4XX -0.67402 0.00000 0.03924 -0.18415 0.13480 126 4YY 0.11703 0.00000 -0.15482 0.03984 -0.60789 127 4ZZ 0.49948 0.00000 0.24911 0.29716 0.33508 128 4XY -0.07414 0.00000 -0.12594 -0.09766 -0.38893 129 4XZ 0.00000 -0.33799 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.32318 0.00000 0.00000 0.00000 131 17 C 1S 0.02816 0.00000 0.02591 -0.01434 0.01596 132 2S 0.05028 0.00000 0.06806 -0.15385 0.17711 133 2PX -0.00096 0.00000 -0.02866 0.08203 -0.02212 134 2PY -0.06437 0.00000 -0.01901 0.04286 -0.04756 135 2PZ 0.00000 -0.07311 0.00000 0.00000 0.00000 136 3S -0.44802 0.00000 -0.43709 0.07805 -1.03288 137 3PX -0.68205 0.00000 -0.22442 0.05247 -0.40002 138 3PY -1.36396 0.00000 -0.94075 0.77894 -1.07163 139 3PZ 0.00000 0.04917 0.00000 0.00000 0.00000 140 4XX -0.04153 0.00000 0.03394 -0.12234 -0.05719 141 4YY 0.09908 0.00000 0.00713 0.14872 0.07484 142 4ZZ 0.06660 0.00000 0.08086 -0.05238 0.00830 143 4XY -0.19759 0.00000 -0.02593 -0.13831 0.01675 144 4XZ 0.00000 0.09733 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.25486 0.00000 0.00000 0.00000 146 18 N 1S 0.00443 0.00000 0.00214 -0.01275 0.00188 147 2S 0.23249 0.00000 0.14476 -0.11408 -0.02614 148 2PX -0.03042 0.00000 0.00939 -0.03405 -0.03763 149 2PY 0.02532 0.00000 0.00281 0.02215 -0.05979 150 2PZ 0.00000 0.05151 0.00000 0.00000 0.00000 151 3S -1.25805 0.00000 -0.75402 0.78945 -0.52492 152 3PX -0.15178 0.00000 -0.15311 0.14267 -0.03494 153 3PY -0.35684 0.00000 -0.20417 0.27172 -0.07504 154 3PZ 0.00000 0.05141 0.00000 0.00000 0.00000 155 4XX -0.09680 0.00000 -0.01758 -0.14151 -0.00550 156 4YY 0.03187 0.00000 -0.02848 0.16674 -0.00706 157 4ZZ 0.01042 0.00000 0.00379 -0.05684 -0.00429 158 4XY -0.14014 0.00000 -0.06265 -0.01349 -0.04394 159 4XZ 0.00000 0.09020 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.22546 0.00000 0.00000 0.00000 131 132 133 134 135 V V V V V Eigenvalues -- 2.49430 2.53357 2.61619 2.65557 2.67045 1 1 C 1S 0.00000 0.00458 0.02094 0.00000 0.00000 2 2S 0.00000 -0.27635 0.06024 0.00000 0.00000 3 2PX 0.00000 0.07221 -0.00438 0.00000 0.00000 4 2PY 0.00000 0.03627 0.01746 0.00000 0.00000 5 2PZ -0.11837 0.00000 0.00000 -0.02062 -0.04007 6 3S 0.00000 0.13598 -0.56742 0.00000 0.00000 7 3PX 0.00000 -0.19029 0.51927 0.00000 0.00000 8 3PY 0.00000 -0.16792 0.10989 0.00000 0.00000 9 3PZ 0.05825 0.00000 0.00000 0.67762 -0.23585 10 4XX 0.00000 0.14922 -0.06702 0.00000 0.00000 11 4YY 0.00000 -0.09413 -0.08783 0.00000 0.00000 12 4ZZ 0.00000 0.07069 0.16258 0.00000 0.00000 13 4XY 0.00000 -0.08687 0.11184 0.00000 0.00000 14 4XZ 0.24187 0.00000 0.00000 0.40623 0.01114 15 4YZ 0.06559 0.00000 0.00000 0.09284 0.06076 16 2 H 1S 0.01128 -0.02601 0.07966 -0.04429 0.01330 17 2S -0.02003 -0.00916 0.09760 -0.32416 0.14450 18 3PX -0.07557 0.13694 -0.14746 -0.28045 0.03411 19 3PY -0.02894 0.11886 0.08537 -0.03539 -0.06171 20 3PZ -0.11511 -0.05156 -0.16209 -0.05739 -0.01716 21 3 H 1S 0.00000 -0.06015 0.00735 0.00000 0.00000 22 2S 0.00000 0.14336 -0.21301 0.00000 0.00000 23 3PX 0.00000 0.01207 -0.01660 0.00000 0.00000 24 3PY 0.00000 0.10855 -0.09527 0.00000 0.00000 25 3PZ -0.20740 0.00000 0.00000 -0.49909 0.06779 26 4 H 1S -0.01128 -0.02601 0.07966 0.04429 -0.01330 27 2S 0.02003 -0.00916 0.09760 0.32416 -0.14450 28 3PX 0.07557 0.13694 -0.14746 0.28045 -0.03411 29 3PY 0.02894 0.11886 0.08537 0.03539 0.06171 30 3PZ -0.11511 0.05156 0.16209 -0.05739 -0.01716 31 5 C 1S 0.04797 -0.00324 -0.00259 -0.00328 0.00975 32 2S -0.08515 0.19192 -0.02524 0.02689 -0.05875 33 2PX 0.05100 -0.01480 -0.01963 -0.00279 -0.02744 34 2PY -0.12090 -0.00111 -0.01660 0.03573 -0.04200 35 2PZ 0.09728 -0.05801 0.00467 0.00572 0.02730 36 3S -1.09234 -0.04875 0.07860 0.05964 -0.15012 37 3PX -0.14747 0.15303 -0.09961 -0.00748 0.47503 38 3PY -0.14698 -0.13491 0.01239 -0.54807 -0.03911 39 3PZ 0.21786 -0.00913 -0.02490 -0.32708 -0.18470 40 4XX 0.27937 -0.03850 0.00127 -0.01696 -0.07266 41 4YY -0.01088 -0.16188 -0.01951 0.06395 0.19646 42 4ZZ -0.23756 0.13281 0.00081 -0.05897 -0.09540 43 4XY 0.23761 0.12533 -0.01590 -0.35100 -0.17451 44 4XZ -0.21391 -0.03479 0.04154 -0.19587 0.31243 45 4YZ 0.29465 -0.12638 0.03011 -0.06614 0.33175 46 6 H 1S 0.03355 0.04722 -0.02160 0.03973 0.03439 47 2S 0.09672 0.05343 -0.00735 0.29168 0.22127 48 3PX 0.24493 -0.01478 -0.00320 0.26723 -0.24940 49 3PY -0.15218 0.14524 -0.00585 0.05085 -0.34154 50 3PZ 0.02816 -0.12772 0.00822 0.06491 0.03983 51 7 H 1S 0.01917 0.02042 -0.00679 -0.04372 0.01228 52 2S 0.05308 -0.05879 0.00776 -0.30458 0.08479 53 3PX 0.30991 0.04024 0.00723 -0.27853 -0.29581 54 3PY -0.06348 -0.05833 -0.01776 0.07264 0.09832 55 3PZ 0.12549 -0.12103 0.00060 -0.01397 0.36106 56 8 H 1S 0.01676 -0.00490 0.01559 -0.00080 -0.03768 57 2S 0.32694 -0.07986 0.05261 -0.01264 -0.22037 58 3PX -0.12024 0.03932 -0.03853 0.01333 -0.03209 59 3PY -0.16001 -0.03082 0.00794 0.42236 0.15355 60 3PZ 0.13574 -0.01306 -0.02815 0.23901 -0.18440 61 9 C 1S 0.00000 0.02909 0.06582 0.00000 0.00000 62 2S 0.00000 -0.28342 0.09135 0.00000 0.00000 63 2PX 0.00000 0.03297 0.11547 0.00000 0.00000 64 2PY 0.00000 0.01427 0.09558 0.00000 0.00000 65 2PZ 0.06313 0.00000 0.00000 -0.01548 0.01562 66 3S 0.00000 -0.38044 -3.70960 0.00000 0.00000 67 3PX 0.00000 0.08648 0.57506 0.00000 0.00000 68 3PY 0.00000 -0.67399 1.69008 0.00000 0.00000 69 3PZ -0.35006 0.00000 0.00000 0.11025 0.48984 70 4XX 0.00000 -0.32245 0.29768 0.00000 0.00000 71 4YY 0.00000 0.05704 -0.19694 0.00000 0.00000 72 4ZZ 0.00000 0.41021 0.02116 0.00000 0.00000 73 4XY 0.00000 0.03127 -0.25658 0.00000 0.00000 74 4XZ 0.06258 0.00000 0.00000 -0.01551 -0.00184 75 4YZ -0.09991 0.00000 0.00000 -0.01782 -0.13750 76 10 H 1S -0.07973 0.01349 0.10861 0.01204 0.03543 77 2S -0.03892 0.29878 0.04748 0.03366 0.25859 78 3PX 0.10523 -0.22424 0.14097 -0.00724 0.02567 79 3PY -0.00369 0.19295 -0.10757 -0.00784 -0.12520 80 3PZ -0.00807 0.35505 0.02003 -0.00912 -0.02384 81 11 H 1S 0.07973 0.01349 0.10861 -0.01204 -0.03543 82 2S 0.03892 0.29878 0.04748 -0.03366 -0.25859 83 3PX -0.10523 -0.22424 0.14097 0.00724 -0.02567 84 3PY 0.00369 0.19295 -0.10757 0.00784 0.12520 85 3PZ -0.00807 -0.35505 -0.02003 -0.00912 -0.02384 86 12 C 1S -0.04797 -0.00324 -0.00259 0.00328 -0.00975 87 2S 0.08515 0.19192 -0.02524 -0.02689 0.05875 88 2PX -0.05100 -0.01480 -0.01963 0.00279 0.02744 89 2PY 0.12090 -0.00111 -0.01660 -0.03573 0.04200 90 2PZ 0.09728 0.05801 -0.00467 0.00572 0.02730 91 3S 1.09234 -0.04875 0.07860 -0.05964 0.15012 92 3PX 0.14747 0.15303 -0.09961 0.00748 -0.47503 93 3PY 0.14698 -0.13491 0.01239 0.54807 0.03911 94 3PZ 0.21786 0.00913 0.02490 -0.32708 -0.18470 95 4XX -0.27937 -0.03850 0.00127 0.01696 0.07266 96 4YY 0.01088 -0.16188 -0.01951 -0.06395 -0.19646 97 4ZZ 0.23756 0.13281 0.00081 0.05897 0.09540 98 4XY -0.23761 0.12533 -0.01590 0.35100 0.17451 99 4XZ -0.21391 0.03479 -0.04154 -0.19587 0.31243 100 4YZ 0.29465 0.12638 -0.03011 -0.06614 0.33175 101 13 H 1S -0.01676 -0.00490 0.01559 0.00080 0.03768 102 2S -0.32694 -0.07986 0.05261 0.01264 0.22037 103 3PX 0.12024 0.03932 -0.03853 -0.01333 0.03209 104 3PY 0.16001 -0.03082 0.00794 -0.42236 -0.15355 105 3PZ 0.13574 0.01306 0.02815 0.23901 -0.18440 106 14 H 1S -0.01917 0.02042 -0.00679 0.04372 -0.01228 107 2S -0.05308 -0.05879 0.00776 0.30458 -0.08479 108 3PX -0.30991 0.04024 0.00723 0.27853 0.29581 109 3PY 0.06348 -0.05833 -0.01776 -0.07264 -0.09832 110 3PZ 0.12549 0.12103 -0.00060 -0.01397 0.36106 111 15 H 1S -0.03355 0.04722 -0.02160 -0.03973 -0.03439 112 2S -0.09672 0.05343 -0.00735 -0.29168 -0.22127 113 3PX -0.24493 -0.01478 -0.00320 -0.26723 0.24940 114 3PY 0.15218 0.14524 -0.00585 -0.05085 0.34154 115 3PZ 0.02816 0.12772 -0.00822 0.06491 0.03983 116 16 N 1S 0.00000 -0.00187 0.00348 0.00000 0.00000 117 2S 0.00000 -0.02014 -0.10577 0.00000 0.00000 118 2PX 0.00000 -0.01390 0.02697 0.00000 0.00000 119 2PY 0.00000 -0.03401 -0.04550 0.00000 0.00000 120 2PZ 0.01210 0.00000 0.00000 0.00994 -0.00901 121 3S 0.00000 0.01980 0.44782 0.00000 0.00000 122 3PX 0.00000 -0.26619 -0.06117 0.00000 0.00000 123 3PY 0.00000 0.30680 0.33562 0.00000 0.00000 124 3PZ 1.10598 0.00000 0.00000 -0.10807 0.18564 125 4XX 0.00000 0.14291 -0.03127 0.00000 0.00000 126 4YY 0.00000 -0.01244 0.06434 0.00000 0.00000 127 4ZZ 0.00000 -0.08365 0.00957 0.00000 0.00000 128 4XY 0.00000 0.09887 -0.04510 0.00000 0.00000 129 4XZ 0.47520 0.00000 0.00000 -0.02569 0.25113 130 4YZ -0.42129 0.00000 0.00000 0.02913 0.01699 131 17 C 1S 0.00000 -0.02974 -0.15833 0.00000 0.00000 132 2S 0.00000 -0.14344 -1.11815 0.00000 0.00000 133 2PX 0.00000 0.17744 0.34500 0.00000 0.00000 134 2PY 0.00000 0.05586 0.88651 0.00000 0.00000 135 2PZ 0.07591 0.00000 0.00000 0.00968 0.04690 136 3S 0.00000 -0.73874 -0.81042 0.00000 0.00000 137 3PX 0.00000 0.18435 1.83035 0.00000 0.00000 138 3PY 0.00000 0.18521 4.37119 0.00000 0.00000 139 3PZ 0.21234 0.00000 0.00000 -0.07208 0.01079 140 4XX 0.00000 -0.40927 -0.13879 0.00000 0.00000 141 4YY 0.00000 0.43988 -0.12748 0.00000 0.00000 142 4ZZ 0.00000 -0.16142 -0.20316 0.00000 0.00000 143 4XY 0.00000 -0.45614 0.18062 0.00000 0.00000 144 4XZ -0.14715 0.00000 0.00000 -0.01465 -0.13605 145 4YZ -0.26072 0.00000 0.00000 -0.01900 -0.36337 146 18 N 1S 0.00000 -0.01223 -0.05217 0.00000 0.00000 147 2S 0.00000 -0.22303 -1.07112 0.00000 0.00000 148 2PX 0.00000 -0.11571 0.11558 0.00000 0.00000 149 2PY 0.00000 0.03322 0.21185 0.00000 0.00000 150 2PZ -0.04037 0.00000 0.00000 -0.01511 -0.06897 151 3S 0.00000 0.82638 5.89862 0.00000 0.00000 152 3PX 0.00000 -0.02557 0.92697 0.00000 0.00000 153 3PY 0.00000 0.47477 2.29771 0.00000 0.00000 154 3PZ -0.17485 0.00000 0.00000 0.04285 -0.09367 155 4XX 0.00000 -0.43343 -0.17452 0.00000 0.00000 156 4YY 0.00000 0.52203 0.93919 0.00000 0.00000 157 4ZZ 0.00000 -0.07700 -0.47514 0.00000 0.00000 158 4XY 0.00000 -0.29000 0.73437 0.00000 0.00000 159 4XZ -0.10835 0.00000 0.00000 0.00888 -0.11246 160 4YZ -0.30164 0.00000 0.00000 -0.00002 -0.27369 136 137 138 139 140 V V V V V Eigenvalues -- 2.67458 2.71155 2.71238 2.73176 2.76833 1 1 C 1S 0.02365 0.00000 0.02059 0.00093 0.00000 2 2S -0.01849 0.00000 -0.12977 0.05268 0.00000 3 2PX -0.02668 0.00000 0.06916 -0.06801 0.00000 4 2PY 0.05259 0.00000 0.02563 0.01991 0.00000 5 2PZ 0.00000 -0.01916 0.00000 0.00000 -0.05454 6 3S -0.43158 0.00000 -0.25181 -0.08503 0.00000 7 3PX 0.70316 0.00000 0.06203 -0.14360 0.00000 8 3PY -0.09119 0.00000 0.03737 0.10488 0.00000 9 3PZ 0.00000 0.19212 0.00000 0.00000 -0.08041 10 4XX -0.08596 0.00000 0.05124 0.00573 0.00000 11 4YY -0.28299 0.00000 0.17151 0.17712 0.00000 12 4ZZ 0.37818 0.00000 -0.15889 -0.19685 0.00000 13 4XY 0.29030 0.00000 -0.41836 -0.28020 0.00000 14 4XZ 0.00000 0.52511 0.00000 0.00000 -0.15055 15 4YZ 0.00000 0.32909 0.00000 0.00000 -0.10327 16 2 H 1S 0.06024 -0.01812 0.01879 0.00318 0.00395 17 2S 0.22178 -0.05690 0.07589 -0.07274 0.07373 18 3PX -0.28429 -0.31396 0.15194 0.12845 0.11775 19 3PY 0.20137 -0.20182 -0.18594 -0.13975 0.02377 20 3PZ -0.31117 -0.03166 0.05635 0.18892 -0.03713 21 3 H 1S -0.03267 0.00000 0.00688 0.01950 0.00000 22 2S -0.30609 0.00000 -0.02705 0.13358 0.00000 23 3PX -0.04665 0.00000 0.01591 -0.07371 0.00000 24 3PY -0.21550 0.00000 0.27909 0.19412 0.00000 25 3PZ 0.00000 -0.42256 0.00000 0.00000 0.13670 26 4 H 1S 0.06024 0.01812 0.01879 0.00318 -0.00395 27 2S 0.22178 0.05690 0.07589 -0.07274 -0.07373 28 3PX -0.28429 0.31396 0.15194 0.12845 -0.11775 29 3PY 0.20137 0.20182 -0.18594 -0.13975 -0.02377 30 3PZ 0.31117 -0.03166 -0.05635 -0.18892 -0.03713 31 5 C 1S -0.00905 -0.02661 -0.00172 0.02440 0.02810 32 2S 0.02516 0.14633 0.02517 -0.19427 -0.21481 33 2PX 0.01140 -0.06406 -0.03943 -0.01970 0.01417 34 2PY -0.01765 0.02102 0.02760 -0.02779 -0.04663 35 2PZ -0.03547 -0.04474 0.03015 0.07117 0.03392 36 3S 0.15036 0.37530 0.00419 -0.26396 -0.23169 37 3PX -0.31510 -0.20788 -0.08141 -0.20405 -0.05547 38 3PY -0.19914 0.09280 -0.06961 0.01702 -0.09572 39 3PZ -0.05542 0.03172 -0.00449 0.14323 -0.01804 40 4XX 0.05378 -0.02863 0.00805 0.09038 0.07697 41 4YY -0.09105 -0.15645 0.18511 -0.15442 0.12646 42 4ZZ 0.03074 0.12045 -0.20008 0.14713 -0.11737 43 4XY -0.01358 0.13337 -0.34814 0.33582 -0.11762 44 4XZ -0.24021 0.30252 -0.15496 -0.24299 0.01851 45 4YZ -0.20450 0.06288 -0.11721 -0.06887 0.12181 46 6 H 1S -0.00925 -0.03410 0.00958 -0.00803 0.02287 47 2S 0.01469 -0.17113 -0.06356 -0.04927 0.10328 48 3PX 0.27537 -0.19120 0.21700 0.08309 0.09257 49 3PY 0.18887 0.07654 -0.02945 0.21668 -0.14281 50 3PZ -0.01547 0.00474 0.19715 -0.13428 -0.02489 51 7 H 1S -0.03698 -0.01273 -0.01361 0.01454 0.00298 52 2S -0.22572 -0.11235 -0.02519 0.02190 -0.00325 53 3PX 0.06507 0.13088 -0.20428 0.30995 -0.06059 54 3PY -0.09778 -0.16546 0.07704 -0.04911 0.08379 55 3PZ -0.18725 0.10088 -0.12881 -0.15766 0.07214 56 8 H 1S 0.00951 -0.00889 -0.00033 0.03268 0.02417 57 2S 0.15547 0.08646 0.08541 0.20886 0.11052 58 3PX 0.02147 0.00436 -0.04288 -0.13187 -0.10667 59 3PY 0.06951 -0.12803 0.25766 -0.25367 0.11904 60 3PZ 0.19836 -0.20936 0.10958 0.14584 -0.01239 61 9 C 1S -0.00096 0.00000 0.00663 -0.04357 0.00000 62 2S 0.16568 0.00000 -0.01832 0.37237 0.00000 63 2PX -0.01282 0.00000 0.07438 0.11469 0.00000 64 2PY -0.10519 0.00000 -0.05877 0.04488 0.00000 65 2PZ 0.00000 0.04718 0.00000 0.00000 -0.15503 66 3S -0.28213 0.00000 -0.31209 0.19896 0.00000 67 3PX 0.15100 0.00000 0.11976 0.09703 0.00000 68 3PY 0.82034 0.00000 0.08502 0.34684 0.00000 69 3PZ 0.00000 -0.05670 0.00000 0.00000 -0.18950 70 4XX -0.08853 0.00000 0.02762 0.13870 0.00000 71 4YY 0.18985 0.00000 0.15057 -0.09887 0.00000 72 4ZZ -0.21887 0.00000 -0.17862 -0.23123 0.00000 73 4XY -0.00518 0.00000 -0.31748 -0.13238 0.00000 74 4XZ 0.00000 0.19661 0.00000 0.00000 0.54458 75 4YZ 0.00000 0.16184 0.00000 0.00000 0.32786 76 10 H 1S -0.00005 -0.01922 0.01779 -0.03281 -0.04897 77 2S -0.15126 0.02005 0.07490 -0.17269 -0.14966 78 3PX -0.06019 0.10522 0.09271 0.02897 0.23777 79 3PY -0.28689 0.05700 -0.16101 -0.03611 0.29172 80 3PZ -0.13608 0.05400 -0.02507 -0.22526 -0.07964 81 11 H 1S -0.00005 0.01922 0.01779 -0.03281 0.04897 82 2S -0.15126 -0.02005 0.07490 -0.17269 0.14966 83 3PX -0.06019 -0.10522 0.09271 0.02897 -0.23777 84 3PY -0.28689 -0.05700 -0.16101 -0.03611 -0.29172 85 3PZ 0.13608 0.05400 0.02507 0.22526 -0.07964 86 12 C 1S -0.00905 0.02661 -0.00172 0.02440 -0.02810 87 2S 0.02516 -0.14633 0.02517 -0.19427 0.21481 88 2PX 0.01140 0.06406 -0.03943 -0.01970 -0.01417 89 2PY -0.01765 -0.02102 0.02760 -0.02779 0.04663 90 2PZ 0.03547 -0.04474 -0.03015 -0.07117 0.03392 91 3S 0.15036 -0.37530 0.00419 -0.26396 0.23169 92 3PX -0.31510 0.20788 -0.08141 -0.20405 0.05547 93 3PY -0.19914 -0.09280 -0.06961 0.01702 0.09572 94 3PZ 0.05542 0.03172 0.00449 -0.14323 -0.01804 95 4XX 0.05378 0.02863 0.00805 0.09038 -0.07697 96 4YY -0.09105 0.15645 0.18511 -0.15442 -0.12646 97 4ZZ 0.03074 -0.12045 -0.20008 0.14713 0.11737 98 4XY -0.01358 -0.13337 -0.34814 0.33582 0.11762 99 4XZ 0.24021 0.30252 0.15496 0.24299 0.01851 100 4YZ 0.20450 0.06288 0.11721 0.06887 0.12181 101 13 H 1S 0.00951 0.00889 -0.00033 0.03268 -0.02417 102 2S 0.15547 -0.08646 0.08541 0.20886 -0.11052 103 3PX 0.02147 -0.00436 -0.04288 -0.13187 0.10667 104 3PY 0.06951 0.12803 0.25766 -0.25367 -0.11904 105 3PZ -0.19836 -0.20936 -0.10958 -0.14584 -0.01239 106 14 H 1S -0.03698 0.01273 -0.01361 0.01454 -0.00298 107 2S -0.22572 0.11235 -0.02519 0.02190 0.00325 108 3PX 0.06507 -0.13088 -0.20428 0.30995 0.06059 109 3PY -0.09778 0.16546 0.07704 -0.04911 -0.08379 110 3PZ 0.18725 0.10088 0.12881 0.15766 0.07214 111 15 H 1S -0.00925 0.03410 0.00958 -0.00803 -0.02287 112 2S 0.01469 0.17113 -0.06356 -0.04927 -0.10328 113 3PX 0.27537 0.19120 0.21700 0.08309 -0.09257 114 3PY 0.18887 -0.07654 -0.02945 0.21668 0.14281 115 3PZ 0.01547 0.00474 -0.19715 0.13428 -0.02489 116 16 N 1S -0.00114 0.00000 -0.00110 -0.00369 0.00000 117 2S -0.03399 0.00000 -0.04081 -0.03833 0.00000 118 2PX 0.00058 0.00000 -0.00571 -0.04464 0.00000 119 2PY -0.00183 0.00000 -0.01317 0.01377 0.00000 120 2PZ 0.00000 0.02525 0.00000 0.00000 -0.00674 121 3S 0.08826 0.00000 0.10967 0.16810 0.00000 122 3PX -0.04900 0.00000 0.08929 0.46488 0.00000 123 3PY 0.23718 0.00000 0.18153 -0.19022 0.00000 124 3PZ 0.00000 -0.40475 0.00000 0.00000 0.20008 125 4XX 0.00494 0.00000 -0.13370 -0.49541 0.00000 126 4YY 0.11256 0.00000 0.39094 0.06652 0.00000 127 4ZZ -0.08965 0.00000 -0.24163 0.42664 0.00000 128 4XY 0.22951 0.00000 -0.25067 -0.05575 0.00000 129 4XZ 0.00000 0.07886 0.00000 0.00000 0.34842 130 4YZ 0.00000 0.48245 0.00000 0.00000 -0.23553 131 17 C 1S 0.01331 0.00000 -0.02537 0.00105 0.00000 132 2S 0.25008 0.00000 0.05783 -0.30948 0.00000 133 2PX -0.04645 0.00000 0.11663 0.08422 0.00000 134 2PY -0.20871 0.00000 0.07701 0.22141 0.00000 135 2PZ 0.00000 -0.05426 0.00000 0.00000 -0.08557 136 3S 1.23840 0.00000 -0.23606 -0.09914 0.00000 137 3PX -0.03879 0.00000 0.15373 0.15936 0.00000 138 3PY -0.10589 0.00000 0.38445 0.29031 0.00000 139 3PZ 0.00000 -0.02408 0.00000 0.00000 -0.16150 140 4XX -0.10504 0.00000 -0.31389 0.05385 0.00000 141 4YY 0.09153 0.00000 0.17075 -0.06513 0.00000 142 4ZZ 0.00015 0.00000 -0.04216 0.13600 0.00000 143 4XY -0.06722 0.00000 -0.27100 -0.08599 0.00000 144 4XZ 0.00000 0.10507 0.00000 0.00000 0.26760 145 4YZ 0.00000 0.29726 0.00000 0.00000 0.75094 146 18 N 1S 0.01678 0.00000 0.00249 -0.01351 0.00000 147 2S 0.16164 0.00000 -0.13330 0.03157 0.00000 148 2PX -0.05808 0.00000 -0.05533 0.05312 0.00000 149 2PY -0.05312 0.00000 0.05704 0.12567 0.00000 150 2PZ 0.00000 0.05529 0.00000 0.00000 0.13416 151 3S -0.94671 0.00000 0.58172 0.52613 0.00000 152 3PX -0.19613 0.00000 0.01912 0.07070 0.00000 153 3PY -0.46963 0.00000 0.27002 0.24313 0.00000 154 3PZ 0.00000 0.08297 0.00000 0.00000 0.24468 155 4XX 0.03129 0.00000 -0.16249 -0.07989 0.00000 156 4YY -0.16843 0.00000 0.28364 0.18642 0.00000 157 4ZZ 0.13005 0.00000 -0.01973 -0.13043 0.00000 158 4XY -0.23859 0.00000 -0.15709 0.12115 0.00000 159 4XZ 0.00000 0.09648 0.00000 0.00000 0.23514 160 4YZ 0.00000 0.22099 0.00000 0.00000 0.55444 141 142 143 144 145 V V V V V Eigenvalues -- 2.80024 2.94408 2.99819 3.03134 3.03353 1 1 C 1S 0.04050 0.04987 -0.04946 -0.08858 0.00000 2 2S -0.38723 -0.32924 0.45941 0.71898 0.00000 3 2PX -0.00442 -0.10327 -0.05628 0.17143 0.00000 4 2PY 0.06515 -0.16589 0.22458 0.33317 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.17012 6 3S -0.22448 -0.39165 0.21747 0.59500 0.00000 7 3PX -0.19481 -0.00205 0.11920 0.21656 0.00000 8 3PY -0.01408 -0.03522 0.24404 0.44510 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07608 10 4XX 0.09800 -0.08893 -0.07676 0.12522 0.00000 11 4YY -0.04270 0.24489 -0.24715 -0.62145 0.00000 12 4ZZ 0.11685 -0.09532 0.13245 0.17145 0.00000 13 4XY -0.06698 0.10966 -0.23859 -0.29783 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.03559 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.16633 16 2 H 1S 0.00404 0.15379 -0.15373 -0.22923 0.07794 17 2S 0.07208 0.10139 -0.20832 -0.34687 0.09934 18 3PX 0.09782 0.10390 -0.11073 -0.18795 0.09271 19 3PY -0.04912 -0.15988 0.15205 0.26304 -0.05113 20 3PZ -0.09450 -0.23518 0.33497 0.42229 -0.13224 21 3 H 1S 0.04818 0.17384 -0.07995 -0.27548 0.00000 22 2S 0.19400 0.12424 -0.12762 -0.42254 0.00000 23 3PX -0.17686 -0.36127 0.18005 0.61907 0.00000 24 3PY 0.07319 0.01149 0.03663 -0.01598 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.05138 26 4 H 1S 0.00404 0.15379 -0.15373 -0.22923 -0.07794 27 2S 0.07208 0.10139 -0.20832 -0.34687 -0.09934 28 3PX 0.09782 0.10390 -0.11073 -0.18795 -0.09271 29 3PY -0.04912 -0.15988 0.15205 0.26304 0.05113 30 3PZ 0.09450 0.23518 -0.33497 -0.42229 -0.13224 31 5 C 1S -0.01006 0.05325 -0.04585 0.04878 -0.08000 32 2S 0.12829 -0.36061 0.37334 -0.37994 0.61884 33 2PX -0.03640 -0.08956 -0.07770 -0.09266 0.15842 34 2PY 0.00396 0.03817 -0.12817 -0.02845 -0.20271 35 2PZ -0.01903 -0.12194 0.18031 -0.21940 0.22951 36 3S 0.02509 -0.42040 0.28705 -0.34893 0.53577 37 3PX -0.03654 0.00938 0.04123 -0.10730 0.15223 38 3PY -0.15333 0.05770 -0.06739 0.08535 -0.21560 39 3PZ -0.02243 -0.04181 0.14390 -0.21575 0.33592 40 4XX -0.06493 -0.06197 -0.08086 -0.07422 0.12681 41 4YY 0.03493 0.02523 0.05484 0.12777 0.01988 42 4ZZ -0.03115 0.14276 -0.12685 0.11259 -0.41326 43 4XY -0.11489 -0.00567 0.14256 -0.06829 0.13495 44 4XZ -0.18441 0.09020 -0.18553 0.14011 -0.23182 45 4YZ -0.16450 -0.13132 0.18425 -0.28781 0.31609 46 6 H 1S 0.00607 0.15157 -0.15675 0.18860 -0.19234 47 2S 0.02457 0.11868 -0.17536 0.24883 -0.27095 48 3PX 0.15216 0.08241 -0.11010 0.18520 -0.12703 49 3PY 0.09555 -0.14382 0.19641 -0.20417 0.18713 50 3PZ 0.03715 -0.26385 0.26266 -0.31844 0.35992 51 7 H 1S -0.01255 0.11083 -0.17415 0.06051 -0.22555 52 2S -0.09885 0.14812 -0.18989 0.14048 -0.36515 53 3PX -0.13588 0.11930 -0.07933 0.01246 -0.19985 54 3PY -0.02584 0.23824 -0.37337 0.16646 -0.49889 55 3PZ -0.17109 0.00676 -0.01755 -0.04043 0.00490 56 8 H 1S 0.01618 0.15994 -0.06305 0.15324 -0.24835 57 2S -0.01467 0.11885 -0.07590 0.21865 -0.35103 58 3PX 0.01138 -0.34181 0.13098 -0.33629 0.55797 59 3PY 0.10196 -0.03310 -0.04070 0.03585 0.02499 60 3PZ 0.16795 0.01283 0.03596 0.03780 -0.00246 61 9 C 1S -0.05077 0.08120 0.07551 -0.00237 0.00000 62 2S -0.13177 -0.47690 -0.40300 0.00055 0.00000 63 2PX 0.01820 0.23187 0.26111 0.00136 0.00000 64 2PY 0.15426 -0.08774 -0.04443 -0.10135 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.13042 66 3S 1.80417 -1.06492 -1.17341 -0.05651 0.00000 67 3PX 0.25735 0.40487 0.63576 0.15181 0.00000 68 3PY -0.76394 0.24829 0.37903 0.03678 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.16518 70 4XX 0.22061 0.47230 0.58100 0.03865 0.00000 71 4YY -0.51225 -0.09055 -0.18637 -0.03054 0.00000 72 4ZZ 0.34221 -0.13959 -0.12125 -0.03837 0.00000 73 4XY 0.28066 0.03904 -0.02254 0.10384 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.11573 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.09694 76 10 H 1S -0.12233 0.24676 0.20178 0.02655 -0.08048 77 2S -0.05541 0.20459 0.27827 0.05346 -0.11964 78 3PX -0.15533 0.12935 0.11247 -0.01537 -0.01803 79 3PY 0.42946 -0.20276 -0.18056 -0.00068 0.09654 80 3PZ 0.07357 0.38695 0.33347 0.09060 -0.10782 81 11 H 1S -0.12233 0.24676 0.20178 0.02655 0.08048 82 2S -0.05541 0.20459 0.27827 0.05346 0.11964 83 3PX -0.15533 0.12935 0.11247 -0.01537 0.01803 84 3PY 0.42946 -0.20276 -0.18056 -0.00068 -0.09654 85 3PZ -0.07357 -0.38695 -0.33347 -0.09060 -0.10782 86 12 C 1S -0.01006 0.05325 -0.04585 0.04878 0.08000 87 2S 0.12829 -0.36061 0.37334 -0.37994 -0.61884 88 2PX -0.03640 -0.08956 -0.07770 -0.09266 -0.15842 89 2PY 0.00396 0.03817 -0.12817 -0.02845 0.20271 90 2PZ 0.01903 0.12194 -0.18031 0.21940 0.22951 91 3S 0.02509 -0.42040 0.28705 -0.34893 -0.53577 92 3PX -0.03654 0.00938 0.04123 -0.10730 -0.15223 93 3PY -0.15333 0.05770 -0.06739 0.08535 0.21560 94 3PZ 0.02243 0.04181 -0.14390 0.21575 0.33592 95 4XX -0.06493 -0.06197 -0.08086 -0.07422 -0.12681 96 4YY 0.03493 0.02523 0.05484 0.12777 -0.01988 97 4ZZ -0.03115 0.14276 -0.12685 0.11259 0.41326 98 4XY -0.11489 -0.00567 0.14256 -0.06829 -0.13495 99 4XZ 0.18441 -0.09020 0.18553 -0.14011 -0.23182 100 4YZ 0.16450 0.13132 -0.18425 0.28781 0.31609 101 13 H 1S 0.01618 0.15994 -0.06305 0.15324 0.24835 102 2S -0.01467 0.11885 -0.07590 0.21865 0.35103 103 3PX 0.01138 -0.34181 0.13098 -0.33629 -0.55797 104 3PY 0.10196 -0.03310 -0.04070 0.03585 -0.02499 105 3PZ -0.16795 -0.01283 -0.03596 -0.03780 -0.00246 106 14 H 1S -0.01255 0.11083 -0.17415 0.06051 0.22555 107 2S -0.09885 0.14812 -0.18989 0.14048 0.36515 108 3PX -0.13588 0.11930 -0.07933 0.01246 0.19985 109 3PY -0.02584 0.23824 -0.37337 0.16646 0.49889 110 3PZ 0.17109 -0.00676 0.01755 0.04043 0.00490 111 15 H 1S 0.00607 0.15157 -0.15675 0.18860 0.19234 112 2S 0.02457 0.11868 -0.17536 0.24883 0.27095 113 3PX 0.15216 0.08241 -0.11010 0.18520 0.12703 114 3PY 0.09555 -0.14382 0.19641 -0.20417 -0.18713 115 3PZ -0.03715 0.26385 -0.26266 0.31844 0.35992 116 16 N 1S 0.01384 0.04173 -0.00966 0.00477 0.00000 117 2S 0.13867 -0.15575 0.05699 0.00914 0.00000 118 2PX -0.01327 0.01694 0.10001 0.00260 0.00000 119 2PY -0.01471 -0.00478 -0.00560 0.12896 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.11247 121 3S -0.66698 -0.13323 0.07012 -0.11404 0.00000 122 3PX 0.57184 0.12298 0.34201 0.06324 0.00000 123 3PY 0.18571 -0.04155 0.04657 0.34394 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.43275 125 4XX -0.27583 -0.03896 -0.34499 -0.01438 0.00000 126 4YY 0.37274 0.07082 0.15234 0.27990 0.00000 127 4ZZ -0.10514 0.16341 0.17980 -0.24830 0.00000 128 4XY 0.25724 -0.01989 0.00509 0.19877 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.18478 130 4YZ 0.00000 0.00000 0.00000 0.00000 -0.28618 131 17 C 1S -0.00826 -0.04927 -0.06389 0.00158 0.00000 132 2S 0.13388 0.64169 0.56562 -0.06687 0.00000 133 2PX -0.01593 -0.20335 -0.18857 0.05169 0.00000 134 2PY 0.12239 -0.44580 -0.36209 0.09184 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01052 136 3S -0.93043 1.11677 1.44798 -0.23934 0.00000 137 3PX -0.56773 0.18171 0.22829 -0.01390 0.00000 138 3PY -0.58249 0.52631 0.57897 0.21517 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.07476 140 4XX 0.37351 -0.27934 -0.28171 0.09299 0.00000 141 4YY -0.38711 0.28573 0.30189 -0.17824 0.00000 142 4ZZ -0.08824 -0.44484 -0.49323 0.06834 0.00000 143 4XY 0.40530 0.45308 0.48558 -0.04494 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.02663 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.02474 146 18 N 1S -0.00399 0.00864 0.01459 0.00452 0.00000 147 2S -0.01853 -0.23936 -0.29029 0.01606 0.00000 148 2PX 0.08733 -0.13094 -0.14133 0.05595 0.00000 149 2PY -0.02217 -0.39648 -0.38850 0.09682 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00224 151 3S -0.12707 -0.29744 -0.32583 0.29812 0.00000 152 3PX 0.27719 -0.11204 -0.07761 0.08794 0.00000 153 3PY -0.02392 -0.30474 -0.30263 0.11518 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 155 4XX 0.24747 0.15807 0.18063 0.03380 0.00000 156 4YY -0.22476 -0.44894 -0.38855 0.07341 0.00000 157 4ZZ -0.03159 0.21603 0.21260 -0.01365 0.00000 158 4XY 0.40464 -0.24606 -0.20213 0.10216 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.01384 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00992 146 147 148 149 150 V V V V V Eigenvalues -- 3.15007 3.19426 3.20226 3.21978 3.22347 1 1 C 1S 0.01174 0.00000 0.00000 0.00000 -0.00724 2 2S 0.12886 0.00000 0.00000 0.00000 -0.04239 3 2PX 0.37748 0.00000 0.00000 0.00000 0.56347 4 2PY -0.09677 0.00000 0.00000 0.00000 -0.23923 5 2PZ 0.00000 0.46846 -0.44037 0.36165 0.00000 6 3S -0.45973 0.00000 0.00000 0.00000 0.20778 7 3PX 0.65365 0.00000 0.00000 0.00000 0.34440 8 3PY 0.00290 0.00000 0.00000 0.00000 -0.24790 9 3PZ 0.00000 0.51813 -0.44484 0.18315 0.00000 10 4XX 0.45197 0.00000 0.00000 0.00000 0.75778 11 4YY -0.11501 0.00000 0.00000 0.00000 -0.16221 12 4ZZ -0.32825 0.00000 0.00000 0.00000 -0.62959 13 4XY 0.02157 0.00000 0.00000 0.00000 0.16154 14 4XZ 0.00000 -0.36933 0.34762 -0.29007 0.00000 15 4YZ 0.00000 0.48072 -0.46747 0.39132 0.00000 16 2 H 1S 0.20497 -0.37711 0.35701 -0.28987 0.27961 17 2S 0.20646 -0.34918 0.31001 -0.14540 0.19561 18 3PX 0.03964 -0.18514 0.16590 -0.11976 0.14448 19 3PY -0.10017 0.25915 -0.24458 0.20302 -0.21498 20 3PZ -0.20801 0.43129 -0.41248 0.33372 -0.33981 21 3 H 1S -0.34579 0.00000 0.00000 0.00000 -0.56775 22 2S -0.41827 0.00000 0.00000 0.00000 -0.36574 23 3PX 0.53541 0.00000 0.00000 0.00000 0.78357 24 3PY -0.01431 0.00000 0.00000 0.00000 0.01780 25 3PZ 0.00000 -0.01754 0.01588 0.01626 0.00000 26 4 H 1S 0.20497 0.37711 -0.35701 0.28987 0.27961 27 2S 0.20646 0.34918 -0.31001 0.14540 0.19561 28 3PX 0.03964 0.18514 -0.16590 0.11976 0.14448 29 3PY -0.10017 -0.25915 0.24458 -0.20302 -0.21498 30 3PZ 0.20801 0.43129 -0.41248 0.33372 0.33981 31 5 C 1S -0.00097 0.00029 -0.00638 0.02267 0.01546 32 2S -0.01613 0.02348 0.00891 0.04066 0.01907 33 2PX -0.14985 0.14302 0.42523 -0.00816 0.31913 34 2PY -0.09463 -0.40397 0.11749 0.20877 -0.19169 35 2PZ -0.02651 -0.26056 -0.17425 0.29365 -0.11689 36 3S 0.05962 -0.02615 0.11784 -0.39650 -0.28018 37 3PX -0.16335 0.17796 0.48101 0.11373 0.21787 38 3PY -0.05787 -0.48066 0.18503 0.12314 -0.21980 39 3PZ -0.07448 -0.29662 -0.19878 0.32502 0.02335 40 4XX -0.17672 0.20076 0.52613 0.04926 0.48454 41 4YY 0.13004 0.25224 -0.41167 -0.10174 0.01302 42 4ZZ 0.01260 -0.44020 -0.19805 0.25044 -0.34075 43 4XY 0.07150 0.32313 -0.08148 -0.17411 0.15958 44 4XZ 0.06040 0.18982 0.09805 -0.22675 0.06977 45 4YZ 0.00881 -0.27216 -0.19618 0.32783 -0.14284 46 6 H 1S -0.00107 0.44086 0.22360 -0.31972 0.30054 47 2S 0.05793 0.43186 0.18178 -0.22369 0.16965 48 3PX -0.01392 0.20688 0.08527 -0.16269 0.13326 49 3PY -0.03292 -0.29519 -0.16966 0.22080 -0.16519 50 3PZ -0.03117 -0.50321 -0.27466 0.43456 -0.31271 51 7 H 1S -0.11233 -0.32318 0.24375 0.19883 -0.06928 52 2S -0.12569 -0.32488 0.27877 0.18394 -0.07836 53 3PX -0.00548 -0.17911 0.10522 0.06314 -0.04208 54 3PY -0.15626 -0.44148 0.35965 0.22439 -0.13666 55 3PZ 0.03260 0.01427 -0.00043 0.00947 -0.00867 56 8 H 1S 0.13443 -0.14727 -0.42317 0.01628 -0.30948 57 2S 0.14649 -0.15096 -0.40937 -0.03926 -0.18335 58 3PX -0.21938 0.22062 0.58442 0.03039 0.48038 59 3PY -0.00356 0.02264 -0.00103 0.00170 -0.01253 60 3PZ -0.01529 0.00984 -0.01116 0.00427 0.02180 61 9 C 1S -0.00447 0.00000 0.00000 0.00000 -0.03142 62 2S 0.52572 0.00000 0.00000 0.00000 -0.15100 63 2PX -0.09551 0.00000 0.00000 0.00000 0.16455 64 2PY 0.52930 0.00000 0.00000 0.00000 -0.16944 65 2PZ 0.00000 0.22877 0.32346 0.56128 0.00000 66 3S -1.74681 0.00000 0.00000 0.00000 1.12274 67 3PX 0.16589 0.00000 0.00000 0.00000 0.22338 68 3PY 1.56193 0.00000 0.00000 0.00000 -0.40992 69 3PZ 0.00000 0.26657 0.64515 0.63489 0.00000 70 4XX -0.29425 0.00000 0.00000 0.00000 0.19886 71 4YY -0.40981 0.00000 0.00000 0.00000 -0.05968 72 4ZZ 0.55223 0.00000 0.00000 0.00000 -0.34943 73 4XY -0.52499 0.00000 0.00000 0.00000 0.17069 74 4XZ 0.00000 -0.14032 -0.19705 -0.37588 0.00000 75 4YZ 0.00000 0.29119 0.43749 0.74680 0.00000 76 10 H 1S -0.27715 0.19668 0.31329 0.51224 0.10793 77 2S -0.37174 0.17045 0.36566 0.39270 0.08870 78 3PX -0.15408 0.09223 0.13753 0.24809 0.09105 79 3PY 0.22068 -0.14154 -0.21957 -0.34253 -0.10519 80 3PZ -0.49877 0.21511 0.31744 0.54383 0.21181 81 11 H 1S -0.27715 -0.19668 -0.31329 -0.51224 0.10793 82 2S -0.37174 -0.17045 -0.36566 -0.39270 0.08870 83 3PX -0.15408 -0.09223 -0.13753 -0.24809 0.09105 84 3PY 0.22068 0.14154 0.21957 0.34253 -0.10519 85 3PZ 0.49877 0.21511 0.31744 0.54383 -0.21181 86 12 C 1S -0.00097 -0.00029 0.00638 -0.02267 0.01546 87 2S -0.01613 -0.02348 -0.00891 -0.04066 0.01907 88 2PX -0.14985 -0.14302 -0.42523 0.00816 0.31913 89 2PY -0.09463 0.40397 -0.11749 -0.20877 -0.19169 90 2PZ 0.02651 -0.26056 -0.17425 0.29365 0.11689 91 3S 0.05962 0.02615 -0.11784 0.39650 -0.28018 92 3PX -0.16335 -0.17796 -0.48101 -0.11373 0.21787 93 3PY -0.05787 0.48066 -0.18503 -0.12314 -0.21980 94 3PZ 0.07448 -0.29662 -0.19878 0.32502 -0.02335 95 4XX -0.17672 -0.20076 -0.52613 -0.04926 0.48454 96 4YY 0.13004 -0.25224 0.41167 0.10174 0.01302 97 4ZZ 0.01260 0.44020 0.19805 -0.25044 -0.34075 98 4XY 0.07150 -0.32313 0.08148 0.17411 0.15958 99 4XZ -0.06040 0.18982 0.09805 -0.22675 -0.06977 100 4YZ -0.00881 -0.27216 -0.19618 0.32783 0.14284 101 13 H 1S 0.13443 0.14727 0.42317 -0.01628 -0.30948 102 2S 0.14649 0.15096 0.40937 0.03926 -0.18335 103 3PX -0.21938 -0.22062 -0.58442 -0.03039 0.48038 104 3PY -0.00356 -0.02264 0.00103 -0.00170 -0.01253 105 3PZ 0.01529 0.00984 -0.01116 0.00427 -0.02180 106 14 H 1S -0.11233 0.32318 -0.24375 -0.19883 -0.06928 107 2S -0.12569 0.32488 -0.27877 -0.18394 -0.07836 108 3PX -0.00548 0.17911 -0.10522 -0.06314 -0.04208 109 3PY -0.15626 0.44148 -0.35965 -0.22439 -0.13666 110 3PZ -0.03260 0.01427 -0.00043 0.00947 0.00867 111 15 H 1S -0.00107 -0.44086 -0.22360 0.31972 0.30054 112 2S 0.05793 -0.43186 -0.18178 0.22369 0.16965 113 3PX -0.01392 -0.20688 -0.08527 0.16269 0.13326 114 3PY -0.03292 0.29519 0.16966 -0.22080 -0.16519 115 3PZ 0.03117 -0.50321 -0.27466 0.43456 0.31271 116 16 N 1S -0.00551 0.00000 0.00000 0.00000 -0.00037 117 2S -0.05831 0.00000 0.00000 0.00000 0.02820 118 2PX -0.03159 0.00000 0.00000 0.00000 -0.01974 119 2PY -0.03370 0.00000 0.00000 0.00000 0.02123 120 2PZ 0.00000 0.00223 0.01778 -0.00985 0.00000 121 3S 0.38077 0.00000 0.00000 0.00000 -0.11369 122 3PX -0.22909 0.00000 0.00000 0.00000 0.50666 123 3PY 0.29003 0.00000 0.00000 0.00000 -0.31683 124 3PZ 0.00000 0.05506 -0.22035 0.38284 0.00000 125 4XX 0.09955 0.00000 0.00000 0.00000 -0.26513 126 4YY -0.00355 0.00000 0.00000 0.00000 0.02483 127 4ZZ -0.05137 0.00000 0.00000 0.00000 0.21234 128 4XY -0.02663 0.00000 0.00000 0.00000 -0.05200 129 4XZ 0.00000 0.02926 -0.02804 0.17036 0.00000 130 4YZ 0.00000 -0.03098 0.05841 -0.20896 0.00000 131 17 C 1S -0.11252 0.00000 0.00000 0.00000 0.02376 132 2S 0.74732 0.00000 0.00000 0.00000 -0.14716 133 2PX -0.11117 0.00000 0.00000 0.00000 -0.00798 134 2PY -0.30115 0.00000 0.00000 0.00000 0.03104 135 2PZ 0.00000 -0.01926 -0.01911 -0.02285 0.00000 136 3S 2.17938 0.00000 0.00000 0.00000 -0.45166 137 3PX 0.74067 0.00000 0.00000 0.00000 -0.27034 138 3PY 1.44460 0.00000 0.00000 0.00000 -0.53133 139 3PZ 0.00000 -0.02352 -0.10820 -0.11771 0.00000 140 4XX -0.54662 0.00000 0.00000 0.00000 0.13697 141 4YY 0.55036 0.00000 0.00000 0.00000 -0.10334 142 4ZZ -0.73116 0.00000 0.00000 0.00000 0.13644 143 4XY 0.52621 0.00000 0.00000 0.00000 -0.04616 144 4XZ 0.00000 0.04343 0.04790 0.07831 0.00000 145 4YZ 0.00000 0.02612 0.02050 0.07312 0.00000 146 18 N 1S 0.01531 0.00000 0.00000 0.00000 -0.01561 147 2S -0.48205 0.00000 0.00000 0.00000 0.14399 148 2PX -0.20173 0.00000 0.00000 0.00000 0.03081 149 2PY -0.46717 0.00000 0.00000 0.00000 0.05870 150 2PZ 0.00000 -0.00020 0.00925 0.02046 0.00000 151 3S 0.24961 0.00000 0.00000 0.00000 -0.22390 152 3PX -0.11481 0.00000 0.00000 0.00000 0.02572 153 3PY -0.13008 0.00000 0.00000 0.00000 -0.04325 154 3PZ 0.00000 0.03419 0.03711 0.05243 0.00000 155 4XX 0.11880 0.00000 0.00000 0.00000 -0.04222 156 4YY -0.30906 0.00000 0.00000 0.00000 -0.02516 157 4ZZ 0.25820 0.00000 0.00000 0.00000 -0.09238 158 4XY -0.32328 0.00000 0.00000 0.00000 0.07807 159 4XZ 0.00000 0.01277 0.00076 0.01381 0.00000 160 4YZ 0.00000 0.03232 0.04237 0.07809 0.00000 151 152 153 154 155 V V V V V Eigenvalues -- 3.23270 3.29895 3.31100 3.90479 3.97324 1 1 C 1S 0.03084 0.00668 0.00000 0.05584 -0.08042 2 2S 0.11710 -0.00141 0.00000 -0.30110 0.67773 3 2PX -0.04070 0.43993 0.00000 0.00421 -0.02096 4 2PY 0.19762 -0.11502 0.00000 0.04775 0.00018 5 2PZ 0.00000 0.00000 0.42908 0.00000 0.00000 6 3S -0.72182 -0.06370 0.00000 0.41744 -0.74522 7 3PX 0.09217 0.38399 0.00000 0.11019 0.35450 8 3PY 0.42346 -0.06318 0.00000 -0.13102 0.35609 9 3PZ 0.00000 0.00000 0.32508 0.00000 0.00000 10 4XX 0.01231 0.68320 0.00000 0.26798 -0.44260 11 4YY -0.08472 -0.20479 0.00000 0.06383 -0.26378 12 4ZZ 0.28228 -0.40638 0.00000 0.30346 -0.43831 13 4XY -0.15579 0.11686 0.00000 -0.11294 0.04118 14 4XZ 0.00000 0.00000 -0.33645 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.56118 0.00000 0.00000 16 2 H 1S -0.05911 0.19672 -0.34565 -0.07525 0.15001 17 2S -0.08451 0.16612 -0.29410 -0.04679 0.00053 18 3PX -0.06012 0.08753 -0.17568 -0.04018 0.01871 19 3PY 0.09592 -0.11614 0.22615 0.02611 -0.01275 20 3PZ 0.15284 -0.23066 0.41594 0.06183 -0.06814 21 3 H 1S 0.06105 -0.43750 0.00000 -0.10534 0.11689 22 2S 0.04510 -0.39492 0.00000 -0.11493 -0.10299 23 3PX -0.01178 0.64842 0.00000 0.07103 -0.08357 24 3PY 0.00904 -0.01727 0.00000 -0.03100 0.00634 25 3PZ 0.00000 0.00000 -0.00656 0.00000 0.00000 26 4 H 1S -0.05911 0.19672 0.34565 -0.07525 0.15001 27 2S -0.08451 0.16612 0.29410 -0.04679 0.00053 28 3PX -0.06012 0.08753 0.17568 -0.04018 0.01871 29 3PY 0.09592 -0.11614 -0.22615 0.02611 -0.01275 30 3PZ -0.15284 0.23066 0.41594 -0.06183 0.06814 31 5 C 1S -0.00440 -0.00184 0.00379 0.07801 -0.04623 32 2S -0.00909 -0.01414 -0.03340 -0.60931 0.29546 33 2PX 0.40852 -0.20300 0.34836 0.02623 -0.00162 34 2PY 0.37050 0.35066 0.23869 -0.01566 0.00666 35 2PZ -0.00143 0.26293 0.01122 0.02534 -0.01511 36 3S 0.08362 0.02497 -0.05426 0.58511 -0.53623 37 3PX 0.33314 -0.20686 0.25244 -0.24489 -0.02471 38 3PY 0.35440 0.27434 0.16369 0.18792 -0.02652 39 3PZ -0.05602 0.19103 0.02134 -0.24729 0.13166 40 4XX 0.53612 -0.32511 0.52921 0.39407 -0.26185 41 4YY -0.66768 -0.21526 -0.50302 0.37266 -0.22026 42 4ZZ 0.06885 0.51895 0.02486 0.28483 -0.08654 43 4XY -0.29245 -0.27468 -0.20613 0.02197 -0.06107 44 4XZ -0.01909 -0.21716 0.01230 -0.06840 0.06451 45 4YZ 0.01109 0.31524 0.03752 0.09971 -0.08960 46 6 H 1S -0.05664 -0.43516 -0.01314 -0.14582 0.05724 47 2S 0.00208 -0.37629 0.00235 -0.04634 0.02077 48 3PX -0.02694 -0.19866 -0.01088 -0.01412 0.03258 49 3PY 0.01393 0.31572 0.00581 0.05388 -0.03382 50 3PZ 0.03751 0.50562 0.01198 0.07323 -0.01415 51 7 H 1S 0.49499 0.24380 0.33918 -0.14017 0.07597 52 2S 0.37357 0.22737 0.26067 0.07350 0.14941 53 3PX 0.25653 0.12284 0.18111 -0.04449 0.00897 54 3PY 0.67369 0.35485 0.45213 -0.06807 0.05541 55 3PZ -0.00126 -0.01258 0.01594 -0.03102 0.00120 56 8 H 1S -0.41144 0.21008 -0.33231 -0.09934 0.11108 57 2S -0.29072 0.19882 -0.27048 0.07542 0.09630 58 3PX 0.55591 -0.30873 0.48831 0.06376 -0.07988 59 3PY -0.01345 -0.00591 0.00292 0.01309 -0.00468 60 3PZ -0.00361 0.01561 -0.01852 -0.01870 0.01539 61 9 C 1S -0.00778 0.00396 0.00000 0.16043 -0.03077 62 2S 0.28019 -0.11115 0.00000 -0.62422 0.77511 63 2PX 0.06803 0.03742 0.00000 0.05666 0.06912 64 2PY 0.18309 -0.14721 0.00000 0.23261 0.14095 65 2PZ 0.00000 0.00000 -0.38233 0.00000 0.00000 66 3S -1.20021 0.18940 0.00000 -2.39103 -4.51639 67 3PX 0.35080 0.07720 0.00000 0.62162 0.33195 68 3PY 0.77270 -0.23263 0.00000 1.11558 1.58299 69 3PZ 0.00000 0.00000 -0.54568 0.00000 0.00000 70 4XX -0.01968 0.09881 0.00000 0.36460 -0.19365 71 4YY -0.30899 0.11744 0.00000 0.39975 -0.47960 72 4ZZ 0.08061 -0.20010 0.00000 0.71947 -0.32800 73 4XY -0.23497 0.22196 0.00000 -0.17137 -0.11930 74 4XZ 0.00000 0.00000 0.33968 0.00000 0.00000 75 4YZ 0.00000 0.00000 -0.54632 0.00000 0.00000 76 10 H 1S -0.04290 0.09368 -0.36439 -0.11297 0.18334 77 2S -0.05354 0.12696 -0.35666 0.06295 0.06959 78 3PX -0.02886 0.03280 -0.15076 -0.01896 0.00482 79 3PY 0.04309 -0.07993 0.25475 0.04405 -0.04829 80 3PZ -0.10181 0.15882 -0.38757 -0.12076 0.05594 81 11 H 1S -0.04290 0.09368 0.36439 -0.11297 0.18334 82 2S -0.05354 0.12696 0.35666 0.06295 0.06959 83 3PX -0.02886 0.03280 0.15076 -0.01896 0.00482 84 3PY 0.04309 -0.07993 -0.25475 0.04405 -0.04829 85 3PZ 0.10181 -0.15882 -0.38757 0.12076 -0.05594 86 12 C 1S -0.00440 -0.00184 -0.00379 0.07801 -0.04623 87 2S -0.00909 -0.01414 0.03340 -0.60931 0.29546 88 2PX 0.40852 -0.20300 -0.34836 0.02623 -0.00162 89 2PY 0.37050 0.35066 -0.23869 -0.01566 0.00666 90 2PZ 0.00143 -0.26293 0.01122 -0.02534 0.01511 91 3S 0.08362 0.02497 0.05426 0.58511 -0.53623 92 3PX 0.33314 -0.20686 -0.25244 -0.24489 -0.02471 93 3PY 0.35440 0.27434 -0.16369 0.18792 -0.02652 94 3PZ 0.05602 -0.19103 0.02134 0.24729 -0.13166 95 4XX 0.53612 -0.32511 -0.52921 0.39407 -0.26185 96 4YY -0.66768 -0.21526 0.50302 0.37266 -0.22026 97 4ZZ 0.06885 0.51895 -0.02486 0.28483 -0.08654 98 4XY -0.29245 -0.27468 0.20613 0.02197 -0.06107 99 4XZ 0.01909 0.21716 0.01230 0.06840 -0.06451 100 4YZ -0.01109 -0.31524 0.03752 -0.09971 0.08960 101 13 H 1S -0.41144 0.21008 0.33231 -0.09934 0.11108 102 2S -0.29072 0.19882 0.27048 0.07542 0.09630 103 3PX 0.55591 -0.30873 -0.48831 0.06376 -0.07988 104 3PY -0.01345 -0.00591 -0.00292 0.01309 -0.00468 105 3PZ 0.00361 -0.01561 -0.01852 0.01870 -0.01539 106 14 H 1S 0.49499 0.24380 -0.33918 -0.14017 0.07597 107 2S 0.37357 0.22737 -0.26067 0.07350 0.14941 108 3PX 0.25653 0.12284 -0.18111 -0.04449 0.00897 109 3PY 0.67369 0.35485 -0.45213 -0.06807 0.05541 110 3PZ 0.00126 0.01258 0.01594 0.03102 -0.00120 111 15 H 1S -0.05664 -0.43516 0.01314 -0.14582 0.05724 112 2S 0.00208 -0.37629 -0.00235 -0.04634 0.02077 113 3PX -0.02694 -0.19866 0.01088 -0.01412 0.03258 114 3PY 0.01393 0.31572 -0.00581 0.05388 -0.03382 115 3PZ -0.03751 -0.50562 0.01198 -0.07323 0.01415 116 16 N 1S -0.00162 0.00397 0.00000 0.36050 -0.33471 117 2S -0.05096 0.01447 0.00000 -0.26578 0.16074 118 2PX -0.02741 0.00751 0.00000 -0.00144 -0.00798 119 2PY -0.03755 0.00565 0.00000 -0.00664 -0.02222 120 2PZ 0.00000 0.00000 -0.01738 0.00000 0.00000 121 3S 0.27365 -0.13050 0.00000 -3.48709 3.74270 122 3PX 0.13920 0.08869 0.00000 -0.11551 -0.21705 123 3PY 0.50253 0.07148 0.00000 0.16703 0.26949 124 3PZ 0.00000 0.00000 0.14153 0.00000 0.00000 125 4XX -0.10056 -0.03104 0.00000 1.09925 -0.95338 126 4YY 0.21002 -0.01119 0.00000 1.13744 -0.99908 127 4ZZ -0.06383 0.04700 0.00000 1.05232 -1.06015 128 4XY 0.09229 0.18005 0.00000 0.01416 0.00153 129 4XZ 0.00000 0.00000 0.12915 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.09104 0.00000 0.00000 131 17 C 1S -0.06373 0.03599 0.00000 0.11499 -0.01697 132 2S 0.28412 -0.21894 0.00000 -1.07984 -0.37127 133 2PX -0.07436 0.02648 0.00000 -0.10657 -0.07441 134 2PY -0.17190 0.04556 0.00000 -0.33431 -0.28018 135 2PZ 0.00000 0.00000 0.00997 0.00000 0.00000 136 3S 1.11129 -0.56606 0.00000 -1.69562 -2.35484 137 3PX 0.60871 -0.11220 0.00000 1.43139 2.22734 138 3PY 1.21067 -0.05901 0.00000 3.64721 5.55758 139 3PZ 0.00000 0.00000 0.15340 0.00000 0.00000 140 4XX -0.24147 0.18447 0.00000 0.55825 0.00770 141 4YY 0.25564 -0.14462 0.00000 0.86672 0.48041 142 4ZZ -0.37739 0.21108 0.00000 0.39778 0.00269 143 4XY 0.29334 -0.11786 0.00000 0.22088 0.26100 144 4XZ 0.00000 0.00000 -0.04262 0.00000 0.00000 145 4YZ 0.00000 0.00000 -0.04455 0.00000 0.00000 146 18 N 1S -0.00218 0.00011 0.00000 -0.34150 -0.46655 147 2S -0.24865 0.08024 0.00000 0.00210 -0.02845 148 2PX -0.07132 0.06442 0.00000 -0.13664 -0.14233 149 2PY -0.23647 0.11362 0.00000 -0.36397 -0.35470 150 2PZ 0.00000 0.00000 0.00022 0.00000 0.00000 151 3S 0.58004 0.17218 0.00000 5.81128 8.69304 152 3PX -0.06381 0.05268 0.00000 0.61500 0.95893 153 3PY 0.06513 0.09006 0.00000 1.50677 2.36480 154 3PZ 0.00000 0.00000 -0.08667 0.00000 0.00000 155 4XX 0.03625 0.00035 0.00000 -0.99272 -1.34787 156 4YY -0.17798 0.07114 0.00000 -1.06110 -1.33618 157 4ZZ 0.11301 -0.03711 0.00000 -0.97224 -1.36546 158 4XY -0.15340 0.08635 0.00000 -0.01905 0.00698 159 4XZ 0.00000 0.00000 -0.02120 0.00000 0.00000 160 4YZ 0.00000 0.00000 -0.06057 0.00000 0.00000 156 157 158 159 160 V V V V V Eigenvalues -- 4.09729 4.30692 4.32286 4.33551 4.54451 1 1 C 1S 0.01968 0.23806 0.00000 -0.42907 -0.06824 2 2S -0.00571 -1.41992 0.00000 2.04127 0.30410 3 2PX -0.02863 -0.02100 0.00000 -0.00832 -0.03564 4 2PY 0.00244 0.04657 0.00000 -0.00455 -0.01455 5 2PZ 0.00000 0.00000 0.06368 0.00000 0.00000 6 3S 0.13716 -1.37238 0.00000 2.29121 0.71500 7 3PX 0.14531 0.25583 0.00000 -0.13660 -0.03875 8 3PY -0.10433 0.08461 0.00000 -0.35964 -0.24459 9 3PZ 0.00000 0.00000 -0.35374 0.00000 0.00000 10 4XX 0.02219 0.97915 0.00000 -1.77784 -0.34017 11 4YY 0.00716 1.05460 0.00000 -1.59935 -0.24045 12 4ZZ 0.10633 1.07157 0.00000 -1.77192 -0.22822 13 4XY -0.05294 -0.02664 0.00000 0.06879 -0.01169 14 4XZ 0.00000 0.00000 -0.04112 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.10809 0.00000 0.00000 16 2 H 1S -0.02285 -0.10489 0.00184 0.16994 -0.01056 17 2S 0.03231 0.24091 0.13410 -0.29279 -0.01968 18 3PX -0.03325 -0.07930 0.00583 0.11430 -0.00250 19 3PY 0.00312 0.08622 0.00871 -0.09239 -0.00819 20 3PZ 0.01441 0.12814 0.04816 -0.24855 -0.02999 21 3 H 1S -0.02433 -0.11205 0.00000 0.18560 0.02689 22 2S -0.08737 0.10284 0.00000 -0.29007 -0.07148 23 3PX -0.00328 0.13425 0.00000 -0.30070 -0.07725 24 3PY -0.01530 -0.00084 0.00000 0.05277 0.01533 25 3PZ 0.00000 0.00000 0.05266 0.00000 0.00000 26 4 H 1S -0.02285 -0.10489 -0.00184 0.16994 -0.01056 27 2S 0.03231 0.24091 -0.13410 -0.29279 -0.01968 28 3PX -0.03325 -0.07930 -0.00583 0.11430 -0.00250 29 3PY 0.00312 0.08622 -0.00871 -0.09239 -0.00819 30 3PZ -0.01441 -0.12814 0.04816 0.24855 0.02999 31 5 C 1S 0.02782 0.26223 -0.36378 0.19520 0.04074 32 2S -0.02300 -1.57224 1.78981 -0.95737 -0.02264 33 2PX -0.04327 -0.01790 -0.02052 0.01405 -0.03672 34 2PY -0.00895 -0.02111 0.02778 0.04681 0.02218 35 2PZ 0.01102 0.03983 0.01273 0.02430 0.00272 36 3S 0.16818 -1.43664 1.87796 -0.98785 -0.26733 37 3PX 0.20124 0.22224 0.00875 -0.00316 0.20388 38 3PY 0.06239 -0.03292 -0.02442 -0.39171 -0.11223 39 3PZ -0.10456 0.05519 -0.32879 -0.00423 -0.00355 40 4XX 0.05365 1.09600 -1.52868 0.84345 0.06373 41 4YY 0.10683 1.16365 -1.51323 0.71649 0.16668 42 4ZZ 0.06324 1.16461 -1.36468 0.80957 0.10952 43 4XY 0.02917 0.01068 -0.04148 -0.01141 0.02447 44 4XZ -0.05921 -0.02299 0.03316 -0.03555 -0.03675 45 4YZ 0.08245 0.01455 -0.04232 0.08325 0.02797 46 6 H 1S -0.03516 -0.12481 0.15975 -0.07554 0.02072 47 2S 0.04193 0.26358 -0.16750 0.25642 0.06999 48 3PX -0.05872 -0.08424 0.08773 -0.04033 -0.02648 49 3PY 0.02080 0.07896 -0.12933 0.11163 0.02258 50 3PZ 0.02095 0.15104 -0.15832 0.10868 0.01945 51 7 H 1S -0.01955 -0.12102 0.16185 -0.08035 -0.02229 52 2S 0.03568 0.26543 -0.33144 -0.06543 0.02774 53 3PX -0.04307 -0.07928 0.08666 -0.04343 -0.06293 54 3PY -0.03196 -0.16320 0.24034 -0.08901 -0.01652 55 3PZ 0.00254 0.01172 0.04920 -0.00266 -0.01077 56 8 H 1S -0.04040 -0.12923 0.15418 -0.09261 0.00183 57 2S -0.12339 0.13552 -0.31111 0.15680 -0.07153 58 3PX 0.00845 0.15454 -0.25399 0.15085 -0.00157 59 3PY 0.00853 -0.00054 0.00340 0.05274 0.02046 60 3PZ -0.01526 -0.00105 0.05005 0.00027 -0.00612 61 9 C 1S -0.26203 -0.06707 0.00000 0.05103 -0.42527 62 2S 1.39522 0.12510 0.00000 -0.36904 1.79497 63 2PX -0.07043 -0.03409 0.00000 -0.01638 0.09560 64 2PY -0.22532 -0.00797 0.00000 0.01021 0.12477 65 2PZ 0.00000 0.00000 0.06353 0.00000 0.00000 66 3S 0.11193 -0.07462 0.00000 0.37756 5.03477 67 3PX 0.56572 0.17249 0.00000 -0.32356 -0.15371 68 3PY 0.41604 0.17822 0.00000 -0.72147 -1.31000 69 3PZ 0.00000 0.00000 -0.46423 0.00000 0.00000 70 4XX -1.04622 -0.11690 0.00000 0.21436 -1.56871 71 4YY -0.73646 -0.25487 0.00000 0.27265 -1.86466 72 4ZZ -1.18095 -0.25356 0.00000 0.29540 -1.66335 73 4XY 0.21406 -0.00161 0.00000 -0.02730 -0.09356 74 4XZ 0.00000 0.00000 -0.06043 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.04368 0.00000 0.00000 76 10 H 1S 0.16936 0.03244 -0.03499 -0.03177 0.07761 77 2S -0.19621 -0.02859 -0.17421 0.10565 -0.31114 78 3PX 0.05451 -0.02010 -0.00059 0.00453 0.05780 79 3PY -0.05465 -0.03004 0.01443 0.08055 -0.09844 80 3PZ 0.17229 0.04776 0.03340 -0.02798 0.23936 81 11 H 1S 0.16936 0.03244 0.03499 -0.03177 0.07761 82 2S -0.19621 -0.02859 0.17421 0.10565 -0.31114 83 3PX 0.05451 -0.02010 0.00059 0.00453 0.05780 84 3PY -0.05465 -0.03004 -0.01443 0.08055 -0.09844 85 3PZ -0.17229 -0.04776 0.03340 0.02798 -0.23936 86 12 C 1S 0.02782 0.26223 0.36378 0.19520 0.04074 87 2S -0.02300 -1.57224 -1.78981 -0.95737 -0.02264 88 2PX -0.04327 -0.01790 0.02052 0.01405 -0.03672 89 2PY -0.00895 -0.02111 -0.02778 0.04681 0.02218 90 2PZ -0.01102 -0.03983 0.01273 -0.02430 -0.00272 91 3S 0.16818 -1.43664 -1.87796 -0.98785 -0.26733 92 3PX 0.20124 0.22224 -0.00875 -0.00316 0.20388 93 3PY 0.06239 -0.03292 0.02442 -0.39171 -0.11223 94 3PZ 0.10456 -0.05519 -0.32879 0.00423 0.00355 95 4XX 0.05365 1.09600 1.52868 0.84345 0.06373 96 4YY 0.10683 1.16365 1.51323 0.71649 0.16668 97 4ZZ 0.06324 1.16461 1.36468 0.80957 0.10952 98 4XY 0.02917 0.01068 0.04148 -0.01141 0.02447 99 4XZ 0.05921 0.02299 0.03316 0.03555 0.03675 100 4YZ -0.08245 -0.01455 -0.04232 -0.08325 -0.02797 101 13 H 1S -0.04040 -0.12923 -0.15418 -0.09261 0.00183 102 2S -0.12339 0.13552 0.31111 0.15680 -0.07153 103 3PX 0.00845 0.15454 0.25399 0.15085 -0.00157 104 3PY 0.00853 -0.00054 -0.00340 0.05274 0.02046 105 3PZ 0.01526 0.00105 0.05005 -0.00027 0.00612 106 14 H 1S -0.01955 -0.12102 -0.16185 -0.08035 -0.02229 107 2S 0.03568 0.26543 0.33144 -0.06543 0.02774 108 3PX -0.04307 -0.07928 -0.08666 -0.04343 -0.06293 109 3PY -0.03196 -0.16320 -0.24034 -0.08901 -0.01652 110 3PZ -0.00254 -0.01172 0.04920 0.00266 0.01077 111 15 H 1S -0.03516 -0.12481 -0.15975 -0.07554 0.02072 112 2S 0.04193 0.26358 0.16750 0.25642 0.06999 113 3PX -0.05872 -0.08424 -0.08773 -0.04033 -0.02648 114 3PY 0.02080 0.07896 0.12933 0.11163 0.02258 115 3PZ -0.02095 -0.15104 -0.15832 -0.10868 -0.01945 116 16 N 1S 0.20584 -0.18760 0.00000 -0.00344 0.08674 117 2S -0.19674 0.35843 0.00000 0.00308 -0.11936 118 2PX -0.01016 0.00638 0.00000 -0.00387 0.02869 119 2PY -0.01692 -0.00591 0.00000 -0.02648 0.02413 120 2PZ 0.00000 0.00000 -0.02396 0.00000 0.00000 121 3S -2.09752 2.07360 0.00000 0.07535 -1.33443 122 3PX -0.02621 -0.07764 0.00000 -0.00778 0.10152 123 3PY 0.07769 0.03370 0.00000 0.13486 -0.18341 124 3PZ 0.00000 0.00000 0.17381 0.00000 0.00000 125 4XX 0.76541 -0.59333 0.00000 -0.03093 0.42716 126 4YY 0.59699 -0.75304 0.00000 0.13336 0.28274 127 4ZZ 0.67256 -0.76519 0.00000 -0.13229 0.21729 128 4XY -0.02587 0.00647 0.00000 0.11498 -0.00519 129 4XZ 0.00000 0.00000 0.11799 0.00000 0.00000 130 4YZ 0.00000 0.00000 -0.16283 0.00000 0.00000 131 17 C 1S -0.35938 -0.02693 0.00000 -0.04157 0.28141 132 2S 1.90609 0.08651 0.00000 0.33328 -1.42432 133 2PX 0.02129 -0.01520 0.00000 -0.01415 -0.04347 134 2PY 0.12725 -0.00624 0.00000 0.05108 -0.07972 135 2PZ 0.00000 0.00000 0.01085 0.00000 0.00000 136 3S -1.10488 0.22421 0.00000 0.14818 -0.84232 137 3PX 1.03999 0.14145 0.00000 -0.25657 -1.34109 138 3PY 2.48589 0.30783 0.00000 -1.00053 -3.03202 139 3PZ 0.00000 0.00000 0.07268 0.00000 0.00000 140 4XX -1.25619 -0.11908 0.00000 -0.17509 1.00780 141 4YY -1.66472 -0.01281 0.00000 -0.31152 1.72690 142 4ZZ -1.21591 -0.09601 0.00000 -0.16731 0.85256 143 4XY -0.23915 0.02526 0.00000 -0.09363 0.39951 144 4XZ 0.00000 0.00000 -0.00710 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.04612 0.00000 0.00000 146 18 N 1S -0.15686 0.00109 0.00000 0.05791 0.08501 147 2S 0.19225 -0.03497 0.00000 0.08724 -0.25296 148 2PX 0.13362 -0.00083 0.00000 0.04564 -0.17590 149 2PY 0.31474 -0.01417 0.00000 0.09727 -0.43085 150 2PZ 0.00000 0.00000 0.00348 0.00000 0.00000 151 3S 3.98788 0.17642 0.00000 -1.24648 -3.23581 152 3PX 0.49564 -0.01174 0.00000 -0.18788 -0.35113 153 3PY 1.30073 0.04961 0.00000 -0.29404 -0.96645 154 3PZ 0.00000 0.00000 -0.00734 0.00000 0.00000 155 4XX -0.50236 0.00367 0.00000 0.13766 0.29717 156 4YY -0.19521 0.00599 0.00000 0.19884 -0.00712 157 4ZZ -0.54449 0.01547 0.00000 0.15055 0.35013 158 4XY 0.15729 -0.02090 0.00000 -0.00057 -0.15317 159 4XZ 0.00000 0.00000 0.01299 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00790 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05267 2 2S -0.05894 0.31600 3 2PX -0.00657 0.01070 0.42486 4 2PY -0.01688 0.02756 -0.04511 0.31412 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.43940 6 3S -0.17835 0.28703 0.02986 0.07606 0.00000 7 3PX 0.00050 0.00204 0.18919 -0.03945 0.00000 8 3PY -0.00149 0.00724 -0.03888 0.09439 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.20099 10 4XX -0.01407 -0.00759 0.01985 -0.00089 0.00000 11 4YY -0.01383 -0.00854 -0.00993 -0.01931 0.00000 12 4ZZ -0.01396 -0.00775 -0.01201 0.01518 0.00000 13 4XY 0.00004 -0.00035 -0.00382 -0.01257 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01499 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01464 16 2 H 1S -0.05839 0.11416 -0.09698 0.11585 0.22691 17 2S -0.01055 0.03004 -0.07108 0.08229 0.16502 18 3PX -0.00212 0.00372 0.00591 0.00088 0.00335 19 3PY 0.00231 -0.00446 0.00204 0.00102 -0.00719 20 3PZ 0.00482 -0.00881 0.00418 -0.00539 -0.00253 21 3 H 1S -0.05885 0.11493 0.27216 -0.01689 0.00000 22 2S -0.01163 0.03140 0.19412 -0.01344 0.00000 23 3PX 0.00574 -0.01055 -0.00830 -0.00039 0.00000 24 3PY -0.00055 0.00073 -0.00246 0.00489 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00753 26 4 H 1S -0.05839 0.11416 -0.09698 0.11585 -0.22691 27 2S -0.01055 0.03004 -0.07108 0.08229 -0.16502 28 3PX -0.00212 0.00372 0.00591 0.00088 -0.00335 29 3PY 0.00231 -0.00446 0.00204 0.00102 0.00719 30 3PZ -0.00482 0.00881 -0.00418 0.00539 -0.00253 31 5 C 1S -0.00328 0.00534 0.00211 -0.00834 0.00822 32 2S 0.00534 -0.01289 -0.00480 0.01955 -0.01885 33 2PX 0.00231 -0.00500 -0.01873 0.00147 0.00805 34 2PY 0.01170 -0.02748 0.00680 0.03804 -0.02527 35 2PZ -0.00326 0.00735 0.00514 -0.03349 0.00337 36 3S 0.01038 -0.01427 -0.02018 0.03095 -0.05287 37 3PX 0.00341 -0.00572 -0.01336 0.00608 0.01325 38 3PY 0.01099 -0.01701 0.00892 0.02380 -0.01207 39 3PZ 0.00002 -0.00080 0.01184 -0.01700 0.00527 40 4XX -0.00004 -0.00054 0.00086 0.00230 -0.00100 41 4YY -0.00171 0.00353 -0.00112 -0.00864 0.00375 42 4ZZ 0.00045 -0.00161 0.00033 0.00388 -0.00122 43 4XY -0.00067 0.00147 0.00081 -0.00176 0.00145 44 4XZ 0.00038 -0.00090 0.00098 0.00334 -0.00039 45 4YZ 0.00008 -0.00038 0.00081 0.00412 -0.00027 46 6 H 1S 0.00376 -0.00902 0.00551 0.00925 -0.01306 47 2S 0.00067 -0.00393 -0.00102 0.01024 0.00228 48 3PX 0.00000 -0.00018 -0.00007 0.00016 -0.00015 49 3PY -0.00021 0.00005 -0.00030 0.00103 0.00089 50 3PZ -0.00020 0.00055 -0.00010 -0.00085 0.00042 51 7 H 1S -0.00770 0.01764 -0.00381 -0.03293 0.01284 52 2S -0.00580 0.01647 -0.00118 -0.04447 0.02594 53 3PX 0.00009 -0.00008 -0.00029 -0.00010 0.00019 54 3PY -0.00001 0.00018 -0.00015 -0.00026 -0.00023 55 3PZ 0.00015 -0.00029 0.00021 -0.00021 0.00014 56 8 H 1S 0.00388 -0.00872 -0.00815 0.01396 -0.00448 57 2S 0.00123 -0.00438 0.00693 0.00783 -0.00208 58 3PX -0.00028 0.00054 0.00063 -0.00055 0.00030 59 3PY -0.00013 -0.00020 0.00111 0.00070 -0.00029 60 3PZ -0.00005 0.00011 -0.00041 -0.00042 0.00007 61 9 C 1S -0.00373 0.00745 -0.01403 -0.00514 0.00000 62 2S 0.00648 -0.01431 0.02753 0.01037 0.00000 63 2PX 0.00711 -0.01641 0.03395 0.03322 0.00000 64 2PY 0.00738 -0.01682 0.01775 0.00308 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02546 66 3S 0.01304 -0.03414 0.10720 0.01454 0.00000 67 3PX 0.00687 -0.00715 0.01701 0.01751 0.00000 68 3PY 0.00855 -0.00482 -0.01905 0.00376 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02575 70 4XX 0.00023 -0.00055 -0.00045 -0.00083 0.00000 71 4YY -0.00130 0.00248 -0.00394 -0.00142 0.00000 72 4ZZ -0.00001 -0.00020 0.00104 0.00022 0.00000 73 4XY -0.00134 0.00303 -0.00639 -0.00814 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00018 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00099 76 10 H 1S 0.00387 -0.00856 0.01331 0.00594 0.00805 77 2S 0.00086 -0.00372 0.00260 0.00892 -0.00715 78 3PX -0.00004 -0.00025 0.00044 0.00088 -0.00060 79 3PY -0.00033 0.00021 -0.00026 0.00052 -0.00092 80 3PZ 0.00019 -0.00055 0.00076 0.00017 0.00028 81 11 H 1S 0.00387 -0.00856 0.01331 0.00594 -0.00805 82 2S 0.00086 -0.00372 0.00260 0.00892 0.00715 83 3PX -0.00004 -0.00025 0.00044 0.00088 0.00060 84 3PY -0.00033 0.00021 -0.00026 0.00052 0.00092 85 3PZ -0.00019 0.00055 -0.00076 -0.00017 0.00028 86 12 C 1S -0.00328 0.00534 0.00211 -0.00834 -0.00822 87 2S 0.00534 -0.01289 -0.00480 0.01955 0.01885 88 2PX 0.00231 -0.00500 -0.01873 0.00147 -0.00805 89 2PY 0.01170 -0.02748 0.00680 0.03804 0.02527 90 2PZ 0.00326 -0.00735 -0.00514 0.03349 0.00337 91 3S 0.01038 -0.01427 -0.02018 0.03095 0.05287 92 3PX 0.00341 -0.00572 -0.01336 0.00608 -0.01325 93 3PY 0.01099 -0.01701 0.00892 0.02380 0.01207 94 3PZ -0.00002 0.00080 -0.01184 0.01700 0.00527 95 4XX -0.00004 -0.00054 0.00086 0.00230 0.00100 96 4YY -0.00171 0.00353 -0.00112 -0.00864 -0.00375 97 4ZZ 0.00045 -0.00161 0.00033 0.00388 0.00122 98 4XY -0.00067 0.00147 0.00081 -0.00176 -0.00145 99 4XZ -0.00038 0.00090 -0.00098 -0.00334 -0.00039 100 4YZ -0.00008 0.00038 -0.00081 -0.00412 -0.00027 101 13 H 1S 0.00388 -0.00872 -0.00815 0.01396 0.00448 102 2S 0.00123 -0.00438 0.00693 0.00783 0.00208 103 3PX -0.00028 0.00054 0.00063 -0.00055 -0.00030 104 3PY -0.00013 -0.00020 0.00111 0.00070 0.00029 105 3PZ 0.00005 -0.00011 0.00041 0.00042 0.00007 106 14 H 1S -0.00770 0.01764 -0.00381 -0.03293 -0.01284 107 2S -0.00580 0.01647 -0.00118 -0.04447 -0.02594 108 3PX 0.00009 -0.00008 -0.00029 -0.00010 -0.00019 109 3PY -0.00001 0.00018 -0.00015 -0.00026 0.00023 110 3PZ -0.00015 0.00029 -0.00021 0.00021 0.00014 111 15 H 1S 0.00376 -0.00902 0.00551 0.00925 0.01306 112 2S 0.00067 -0.00393 -0.00102 0.01024 -0.00228 113 3PX 0.00000 -0.00018 -0.00007 0.00016 0.00015 114 3PY -0.00021 0.00005 -0.00030 0.00103 -0.00089 115 3PZ 0.00020 -0.00055 0.00010 0.00085 0.00042 116 16 N 1S 0.00669 -0.01116 0.01783 0.04879 0.00000 117 2S -0.00944 0.01483 -0.03904 -0.10738 0.00000 118 2PX -0.01849 0.03756 -0.03413 -0.10689 0.00000 119 2PY -0.05341 0.10923 -0.10859 -0.30344 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00164 121 3S 0.00302 -0.00870 -0.05733 -0.14712 0.00000 122 3PX -0.00560 0.01236 -0.00585 -0.06593 0.00000 123 3PY -0.02103 0.04574 -0.06915 -0.18165 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.01516 125 4XX 0.00169 -0.00347 0.01069 0.00215 0.00000 126 4YY -0.00603 0.01069 -0.00876 -0.00290 0.00000 127 4ZZ 0.00285 -0.00558 0.00064 0.00708 0.00000 128 4XY -0.00344 0.00628 0.00835 -0.00723 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00267 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.01376 131 17 C 1S 0.00211 -0.00675 0.00898 0.00772 0.00000 132 2S -0.00459 0.01131 -0.01770 -0.01566 0.00000 133 2PX -0.00324 0.00725 -0.01063 -0.01738 0.00000 134 2PY -0.00758 0.01460 -0.02392 -0.02042 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00163 136 3S -0.00755 0.02404 -0.05708 -0.03328 0.00000 137 3PX -0.00235 0.01026 -0.02058 -0.01191 0.00000 138 3PY 0.00193 0.01157 -0.04009 -0.00649 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00190 140 4XX -0.00001 -0.00036 0.00140 0.00149 0.00000 141 4YY 0.00018 -0.00036 -0.00067 -0.00088 0.00000 142 4ZZ 0.00008 -0.00059 0.00038 0.00008 0.00000 143 4XY 0.00008 0.00004 0.00086 0.00118 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00046 145 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00121 146 18 N 1S -0.00062 0.00052 -0.00127 -0.00193 0.00000 147 2S 0.00102 -0.00186 0.00505 0.00480 0.00000 148 2PX 0.00102 -0.00061 -0.00687 -0.01365 0.00000 149 2PY 0.00346 -0.00534 0.01226 0.01570 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00911 151 3S 0.00384 0.00432 -0.01742 0.00399 0.00000 152 3PX 0.00187 -0.00167 -0.00619 -0.00754 0.00000 153 3PY 0.00241 -0.00156 0.00332 0.00972 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00632 155 4XX -0.00020 0.00008 -0.00010 -0.00110 0.00000 156 4YY -0.00002 -0.00030 0.00116 0.00126 0.00000 157 4ZZ -0.00025 0.00007 0.00011 -0.00039 0.00000 158 4XY 0.00018 -0.00016 0.00000 -0.00044 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00026 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00046 6 7 8 9 10 6 3S 0.29872 7 3PX 0.00471 0.08710 8 3PY 0.01336 -0.02227 0.03283 9 3PZ 0.00000 0.00000 0.00000 0.09332 10 4XX -0.00453 0.00897 -0.00160 0.00000 0.00149 11 4YY -0.01185 -0.00316 -0.00442 0.00000 -0.00043 12 4ZZ -0.00396 -0.00627 0.00499 0.00000 -0.00023 13 4XY -0.00325 -0.00046 -0.00323 0.00000 -0.00006 14 4XZ 0.00000 0.00000 0.00000 -0.00670 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00704 0.00000 16 2 H 1S 0.11684 -0.05041 0.03973 0.10419 -0.00694 17 2S 0.03308 -0.03631 0.02917 0.07560 -0.00418 18 3PX 0.00392 0.00254 -0.00009 0.00156 0.00020 19 3PY -0.00370 0.00083 0.00018 -0.00328 0.00021 20 3PZ -0.00865 0.00220 -0.00185 -0.00117 0.00038 21 3 H 1S 0.11927 0.12069 -0.02155 0.00000 0.01076 22 2S 0.03592 0.08671 -0.01484 0.00000 0.00933 23 3PX -0.01018 -0.00361 0.00037 0.00000 -0.00015 24 3PY 0.00140 -0.00136 0.00157 0.00000 -0.00012 25 3PZ 0.00000 0.00000 0.00000 0.00348 0.00000 26 4 H 1S 0.11684 -0.05041 0.03973 -0.10419 -0.00694 27 2S 0.03308 -0.03631 0.02917 -0.07560 -0.00418 28 3PX 0.00392 0.00254 -0.00009 -0.00156 0.00020 29 3PY -0.00370 0.00083 0.00018 0.00328 0.00021 30 3PZ 0.00865 -0.00220 0.00185 -0.00117 -0.00038 31 5 C 1S 0.01101 0.00365 -0.00489 0.00889 -0.00002 32 2S -0.01533 -0.00623 0.00707 -0.01399 -0.00058 33 2PX -0.02156 -0.01313 0.00552 0.01499 0.00101 34 2PY -0.06275 0.00757 0.02203 -0.01132 -0.00210 35 2PZ 0.00308 0.01105 -0.01858 0.00574 0.00148 36 3S -0.00896 -0.01314 0.00711 -0.02696 -0.00059 37 3PX -0.01370 -0.00776 0.00553 0.01074 0.00044 38 3PY -0.02856 0.00538 0.00950 -0.00379 -0.00042 39 3PZ -0.00618 0.00945 -0.00658 0.00336 0.00057 40 4XX -0.00063 0.00039 0.00066 0.00007 0.00034 41 4YY 0.00370 0.00003 -0.00310 0.00150 -0.00010 42 4ZZ -0.00272 0.00007 0.00212 -0.00060 -0.00025 43 4XY 0.00295 0.00001 -0.00112 0.00087 0.00004 44 4XZ -0.00059 0.00040 0.00142 -0.00054 0.00011 45 4YZ 0.00153 0.00027 0.00035 0.00024 0.00022 46 6 H 1S -0.01797 0.00674 0.00129 -0.00752 -0.00050 47 2S -0.00970 0.00241 0.00268 0.00092 -0.00063 48 3PX -0.00062 -0.00005 0.00012 0.00007 0.00002 49 3PY -0.00022 -0.00018 0.00052 0.00050 -0.00004 50 3PZ 0.00102 -0.00012 -0.00032 0.00041 0.00005 51 7 H 1S 0.03863 -0.00399 -0.01728 0.00155 0.00046 52 2S 0.02961 -0.00099 -0.01972 0.01030 0.00018 53 3PX -0.00010 -0.00027 0.00002 0.00015 0.00004 54 3PY 0.00073 -0.00019 -0.00025 -0.00040 0.00000 55 3PZ -0.00065 0.00027 -0.00007 0.00012 0.00003 56 8 H 1S -0.01879 -0.00777 0.00738 0.00283 0.00115 57 2S -0.01111 0.00118 0.00390 0.00298 0.00184 58 3PX 0.00095 0.00049 -0.00031 0.00010 0.00000 59 3PY -0.00077 0.00056 0.00033 -0.00010 0.00002 60 3PZ 0.00007 -0.00001 -0.00024 0.00007 -0.00002 61 9 C 1S 0.01143 -0.00906 0.00020 0.00000 -0.00197 62 2S -0.01956 0.01609 0.00072 0.00000 0.00428 63 2PX -0.02360 0.02580 0.01408 0.00000 0.00825 64 2PY -0.04536 0.00560 0.00902 0.00000 0.00358 65 2PZ 0.00000 0.00000 0.00000 -0.02263 0.00000 66 3S -0.02346 0.04329 -0.00675 0.00000 0.00725 67 3PX -0.00825 0.00997 0.00481 0.00000 0.00322 68 3PY -0.01813 -0.00916 0.00603 0.00000 0.00046 69 3PZ 0.00000 0.00000 0.00000 -0.01682 0.00000 70 4XX -0.00302 0.00105 0.00117 0.00000 0.00033 71 4YY 0.00407 -0.00212 -0.00108 0.00000 -0.00056 72 4ZZ -0.00046 -0.00017 0.00001 0.00000 -0.00011 73 4XY 0.00182 -0.00224 -0.00227 0.00000 -0.00045 74 4XZ 0.00000 0.00000 0.00000 -0.00028 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 76 10 H 1S -0.01634 0.00392 0.00215 0.00862 0.00118 77 2S -0.00769 -0.00083 0.00334 -0.00050 -0.00021 78 3PX -0.00052 0.00031 0.00033 -0.00013 0.00013 79 3PY 0.00013 -0.00018 0.00026 -0.00055 -0.00001 80 3PZ -0.00105 0.00030 0.00009 0.00019 0.00010 81 11 H 1S -0.01634 0.00392 0.00215 -0.00862 0.00118 82 2S -0.00769 -0.00083 0.00334 0.00050 -0.00021 83 3PX -0.00052 0.00031 0.00033 0.00013 0.00013 84 3PY 0.00013 -0.00018 0.00026 0.00055 -0.00001 85 3PZ 0.00105 -0.00030 -0.00009 0.00019 -0.00010 86 12 C 1S 0.01101 0.00365 -0.00489 -0.00889 -0.00002 87 2S -0.01533 -0.00623 0.00707 0.01399 -0.00058 88 2PX -0.02156 -0.01313 0.00552 -0.01499 0.00101 89 2PY -0.06275 0.00757 0.02203 0.01132 -0.00210 90 2PZ -0.00308 -0.01105 0.01858 0.00574 -0.00148 91 3S -0.00896 -0.01314 0.00711 0.02696 -0.00059 92 3PX -0.01370 -0.00776 0.00553 -0.01074 0.00044 93 3PY -0.02856 0.00538 0.00950 0.00379 -0.00042 94 3PZ 0.00618 -0.00945 0.00658 0.00336 -0.00057 95 4XX -0.00063 0.00039 0.00066 -0.00007 0.00034 96 4YY 0.00370 0.00003 -0.00310 -0.00150 -0.00010 97 4ZZ -0.00272 0.00007 0.00212 0.00060 -0.00025 98 4XY 0.00295 0.00001 -0.00112 -0.00087 0.00004 99 4XZ 0.00059 -0.00040 -0.00142 -0.00054 -0.00011 100 4YZ -0.00153 -0.00027 -0.00035 0.00024 -0.00022 101 13 H 1S -0.01879 -0.00777 0.00738 -0.00283 0.00115 102 2S -0.01111 0.00118 0.00390 -0.00298 0.00184 103 3PX 0.00095 0.00049 -0.00031 -0.00010 0.00000 104 3PY -0.00077 0.00056 0.00033 0.00010 0.00002 105 3PZ -0.00007 0.00001 0.00024 0.00007 0.00002 106 14 H 1S 0.03863 -0.00399 -0.01728 -0.00155 0.00046 107 2S 0.02961 -0.00099 -0.01972 -0.01030 0.00018 108 3PX -0.00010 -0.00027 0.00002 -0.00015 0.00004 109 3PY 0.00073 -0.00019 -0.00025 0.00040 0.00000 110 3PZ 0.00065 -0.00027 0.00007 0.00012 -0.00003 111 15 H 1S -0.01797 0.00674 0.00129 0.00752 -0.00050 112 2S -0.00970 0.00241 0.00268 -0.00092 -0.00063 113 3PX -0.00062 -0.00005 0.00012 -0.00007 0.00002 114 3PY -0.00022 -0.00018 0.00052 -0.00050 -0.00004 115 3PZ -0.00102 0.00012 0.00032 0.00041 -0.00005 116 16 N 1S 0.02289 0.00047 0.00132 0.00000 0.00195 117 2S -0.05723 -0.00120 -0.00323 0.00000 -0.00387 118 2PX 0.01614 -0.02601 -0.02736 0.00000 -0.01234 119 2PY 0.04817 -0.02562 -0.09079 0.00000 -0.00606 120 2PZ 0.00000 0.00000 0.00000 -0.01673 0.00000 121 3S -0.09573 -0.00363 -0.00596 0.00000 -0.00488 122 3PX -0.00176 -0.00908 -0.01755 0.00000 -0.00619 123 3PY 0.00666 -0.01649 -0.05285 0.00000 -0.00344 124 3PZ 0.00000 0.00000 0.00000 -0.00384 0.00000 125 4XX -0.00257 0.00479 -0.00019 0.00000 0.00097 126 4YY 0.01202 -0.00441 -0.00132 0.00000 -0.00067 127 4ZZ -0.00466 -0.00010 0.00195 0.00000 -0.00011 128 4XY 0.00643 0.00438 -0.00321 0.00000 0.00015 129 4XZ 0.00000 0.00000 0.00000 0.00161 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00691 0.00000 131 17 C 1S -0.00178 -0.00151 0.00179 0.00000 0.00106 132 2S 0.00920 -0.00067 -0.00559 0.00000 -0.00241 133 2PX 0.02665 -0.00830 -0.01931 0.00000 -0.00165 134 2PY 0.03720 -0.01414 -0.01230 0.00000 -0.00401 135 2PZ 0.00000 0.00000 0.00000 0.00466 0.00000 136 3S 0.02743 -0.02115 -0.01176 0.00000 -0.00486 137 3PX 0.01141 -0.00899 -0.00769 0.00000 -0.00127 138 3PY 0.00100 -0.01378 0.00362 0.00000 -0.00175 139 3PZ 0.00000 0.00000 0.00000 0.00381 0.00000 140 4XX 0.00029 0.00052 0.00053 0.00000 0.00019 141 4YY -0.00041 -0.00052 -0.00057 0.00000 -0.00010 142 4ZZ -0.00049 -0.00016 0.00002 0.00000 0.00004 143 4XY 0.00001 0.00081 0.00061 0.00000 0.00014 144 4XZ 0.00000 0.00000 0.00000 -0.00049 0.00000 145 4YZ 0.00000 0.00000 0.00000 -0.00112 0.00000 146 18 N 1S 0.00374 -0.00138 -0.00227 0.00000 -0.00021 147 2S -0.00756 0.00347 0.00471 0.00000 0.00052 148 2PX -0.00491 -0.00245 -0.01070 0.00000 -0.00051 149 2PY -0.03038 0.01542 0.01544 0.00000 0.00228 150 2PZ 0.00000 0.00000 0.00000 0.01067 0.00000 151 3S -0.00322 -0.00734 0.00585 0.00000 -0.00026 152 3PX -0.00477 -0.00272 -0.00555 0.00000 -0.00041 153 3PY -0.01485 0.00659 0.00865 0.00000 0.00120 154 3PZ 0.00000 0.00000 0.00000 0.00654 0.00000 155 4XX 0.00107 -0.00035 -0.00110 0.00000 -0.00007 156 4YY -0.00187 0.00122 0.00122 0.00000 0.00013 157 4ZZ 0.00103 -0.00026 -0.00046 0.00000 -0.00005 158 4XY -0.00086 0.00028 -0.00039 0.00000 0.00003 159 4XZ 0.00000 0.00000 0.00000 0.00027 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00060 0.00000 11 12 13 14 15 11 4YY 0.00211 12 4ZZ -0.00033 0.00136 13 4XY 0.00086 -0.00057 0.00082 14 4XZ 0.00000 0.00000 0.00000 0.00053 15 4YZ 0.00000 0.00000 0.00000 -0.00046 0.00093 16 2 H 1S -0.00637 0.00485 -0.00347 -0.00769 0.00825 17 2S -0.00326 0.00485 -0.00277 -0.00561 0.00664 18 3PX -0.00030 -0.00019 -0.00010 -0.00011 0.00011 19 3PY -0.00005 0.00011 -0.00008 0.00025 -0.00025 20 3PZ 0.00037 -0.00012 0.00014 0.00009 -0.00008 21 3 H 1S -0.00944 -0.01005 -0.00212 0.00000 0.00000 22 2S -0.00596 -0.00619 -0.00115 0.00000 0.00000 23 3PX 0.00045 0.00044 0.00009 0.00000 0.00000 24 3PY -0.00024 0.00027 -0.00017 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 -0.00025 0.00026 26 4 H 1S -0.00637 0.00485 -0.00347 0.00769 -0.00825 27 2S -0.00326 0.00485 -0.00277 0.00561 -0.00664 28 3PX -0.00030 -0.00019 -0.00010 0.00011 -0.00011 29 3PY -0.00005 0.00011 -0.00008 -0.00025 0.00025 30 3PZ -0.00037 0.00012 -0.00014 0.00009 -0.00008 31 5 C 1S -0.00014 -0.00109 0.00061 -0.00036 0.00109 32 2S -0.00006 0.00196 -0.00143 0.00078 -0.00270 33 2PX -0.00056 -0.00011 0.00045 0.00119 0.00112 34 2PY 0.00145 0.00336 -0.00280 0.00082 -0.00663 35 2PZ -0.00195 -0.00097 0.00279 0.00070 0.00600 36 3S -0.00224 0.00310 -0.00168 0.00228 -0.00232 37 3PX -0.00012 0.00023 0.00034 0.00015 0.00024 38 3PY -0.00037 0.00197 -0.00176 0.00061 -0.00239 39 3PZ 0.00026 -0.00073 0.00110 0.00002 0.00198 40 4XX -0.00036 0.00003 0.00008 0.00008 0.00005 41 4YY 0.00036 -0.00047 0.00042 -0.00017 0.00023 42 4ZZ 0.00023 0.00024 -0.00031 0.00001 -0.00013 43 4XY -0.00006 -0.00014 -0.00001 -0.00002 0.00033 44 4XZ -0.00006 0.00009 -0.00004 -0.00004 -0.00031 45 4YZ -0.00059 0.00023 -0.00012 0.00007 0.00045 46 6 H 1S -0.00072 0.00171 -0.00060 0.00066 0.00045 47 2S -0.00051 0.00131 -0.00055 0.00007 0.00151 48 3PX -0.00002 0.00002 0.00000 0.00004 0.00000 49 3PY 0.00000 0.00004 -0.00005 -0.00004 -0.00005 50 3PZ 0.00000 -0.00010 0.00006 -0.00001 0.00009 51 7 H 1S 0.00019 -0.00207 0.00165 -0.00066 0.00281 52 2S 0.00127 -0.00258 0.00190 -0.00099 0.00266 53 3PX -0.00002 -0.00002 0.00003 0.00001 0.00004 54 3PY 0.00000 0.00000 0.00001 0.00000 0.00002 55 3PZ -0.00002 0.00001 0.00003 0.00001 0.00008 56 8 H 1S -0.00116 0.00071 -0.00013 0.00108 -0.00044 57 2S -0.00136 -0.00013 0.00032 0.00064 0.00005 58 3PX 0.00000 -0.00006 0.00002 -0.00004 0.00006 59 3PY -0.00002 0.00003 -0.00006 0.00001 -0.00009 60 3PZ -0.00001 0.00001 0.00004 0.00001 0.00009 61 9 C 1S 0.00089 0.00018 -0.00047 0.00000 0.00000 62 2S -0.00225 -0.00066 0.00104 0.00000 0.00000 63 2PX -0.00471 -0.00099 0.00582 0.00000 0.00000 64 2PY -0.00099 -0.00092 0.00019 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00083 0.00015 66 3S -0.00464 -0.00120 -0.00210 0.00000 0.00000 67 3PX -0.00275 0.00005 0.00108 0.00000 0.00000 68 3PY 0.00002 0.00017 0.00016 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00006 0.00008 70 4XX 0.00013 -0.00022 0.00068 0.00000 0.00000 71 4YY 0.00022 0.00012 -0.00025 0.00000 0.00000 72 4ZZ 0.00000 0.00006 -0.00031 0.00000 0.00000 73 4XY 0.00054 -0.00029 0.00041 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00040 75 4YZ 0.00000 0.00000 0.00000 -0.00009 0.00015 76 10 H 1S -0.00062 0.00005 -0.00123 0.00049 -0.00082 77 2S -0.00015 0.00062 -0.00138 0.00067 -0.00147 78 3PX -0.00009 0.00001 0.00005 0.00004 -0.00004 79 3PY -0.00002 0.00002 -0.00001 0.00001 -0.00001 80 3PZ -0.00003 -0.00002 -0.00003 0.00000 0.00000 81 11 H 1S -0.00062 0.00005 -0.00123 -0.00049 0.00082 82 2S -0.00015 0.00062 -0.00138 -0.00067 0.00147 83 3PX -0.00009 0.00001 0.00005 -0.00004 0.00004 84 3PY -0.00002 0.00002 -0.00001 -0.00001 0.00001 85 3PZ 0.00003 0.00002 0.00003 0.00000 0.00000 86 12 C 1S -0.00014 -0.00109 0.00061 0.00036 -0.00109 87 2S -0.00006 0.00196 -0.00143 -0.00078 0.00270 88 2PX -0.00056 -0.00011 0.00045 -0.00119 -0.00112 89 2PY 0.00145 0.00336 -0.00280 -0.00082 0.00663 90 2PZ 0.00195 0.00097 -0.00279 0.00070 0.00600 91 3S -0.00224 0.00310 -0.00168 -0.00228 0.00232 92 3PX -0.00012 0.00023 0.00034 -0.00015 -0.00024 93 3PY -0.00037 0.00197 -0.00176 -0.00061 0.00239 94 3PZ -0.00026 0.00073 -0.00110 0.00002 0.00198 95 4XX -0.00036 0.00003 0.00008 -0.00008 -0.00005 96 4YY 0.00036 -0.00047 0.00042 0.00017 -0.00023 97 4ZZ 0.00023 0.00024 -0.00031 -0.00001 0.00013 98 4XY -0.00006 -0.00014 -0.00001 0.00002 -0.00033 99 4XZ 0.00006 -0.00009 0.00004 -0.00004 -0.00031 100 4YZ 0.00059 -0.00023 0.00012 0.00007 0.00045 101 13 H 1S -0.00116 0.00071 -0.00013 -0.00108 0.00044 102 2S -0.00136 -0.00013 0.00032 -0.00064 -0.00005 103 3PX 0.00000 -0.00006 0.00002 0.00004 -0.00006 104 3PY -0.00002 0.00003 -0.00006 -0.00001 0.00009 105 3PZ 0.00001 -0.00001 -0.00004 0.00001 0.00009 106 14 H 1S 0.00019 -0.00207 0.00165 0.00066 -0.00281 107 2S 0.00127 -0.00258 0.00190 0.00099 -0.00266 108 3PX -0.00002 -0.00002 0.00003 -0.00001 -0.00004 109 3PY 0.00000 0.00000 0.00001 0.00000 -0.00002 110 3PZ 0.00002 -0.00001 -0.00003 0.00001 0.00008 111 15 H 1S -0.00072 0.00171 -0.00060 -0.00066 -0.00045 112 2S -0.00051 0.00131 -0.00055 -0.00007 -0.00151 113 3PX -0.00002 0.00002 0.00000 -0.00004 0.00000 114 3PY 0.00000 0.00004 -0.00005 0.00004 0.00005 115 3PZ 0.00000 0.00010 -0.00006 -0.00001 0.00009 116 16 N 1S -0.00659 0.00307 -0.00385 0.00000 0.00000 117 2S 0.01540 -0.00638 0.00870 0.00000 0.00000 118 2PX 0.01323 -0.00265 -0.00482 0.00000 0.00000 119 2PY 0.01554 -0.01479 0.01668 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 -0.00218 -0.01464 121 3S 0.02096 -0.00793 0.01162 0.00000 0.00000 122 3PX 0.00771 -0.00185 -0.00296 0.00000 0.00000 123 3PY 0.00983 -0.00823 0.01003 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 -0.00191 -0.00818 125 4XX -0.00068 -0.00015 0.00000 0.00000 0.00000 126 4YY 0.00005 -0.00018 0.00011 0.00000 0.00000 127 4ZZ -0.00028 0.00063 -0.00058 0.00000 0.00000 128 4XY 0.00006 -0.00063 0.00021 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00025 130 4YZ 0.00000 0.00000 0.00000 -0.00042 0.00072 131 17 C 1S -0.00072 -0.00028 0.00043 0.00000 0.00000 132 2S 0.00146 0.00030 -0.00060 0.00000 0.00000 133 2PX 0.00157 0.00039 -0.00087 0.00000 0.00000 134 2PY 0.00198 -0.00030 0.00001 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00030 -0.00002 136 3S 0.00337 -0.00010 0.00059 0.00000 0.00000 137 3PX 0.00121 0.00015 -0.00016 0.00000 0.00000 138 3PY 0.00088 0.00010 0.00108 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00026 -0.00006 140 4XX -0.00017 -0.00003 0.00012 0.00000 0.00000 141 4YY 0.00014 0.00004 -0.00010 0.00000 0.00000 142 4ZZ 0.00000 -0.00002 0.00003 0.00000 0.00000 143 4XY -0.00015 -0.00001 0.00011 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00001 145 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00004 146 18 N 1S 0.00009 -0.00018 0.00007 0.00000 0.00000 147 2S -0.00025 0.00037 -0.00020 0.00000 0.00000 148 2PX 0.00150 0.00052 -0.00131 0.00000 0.00000 149 2PY -0.00175 -0.00003 0.00037 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00042 -0.00028 151 3S 0.00003 0.00055 0.00039 0.00000 0.00000 152 3PX 0.00093 0.00036 -0.00074 0.00000 0.00000 153 3PY -0.00106 0.00001 0.00032 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00020 -0.00017 155 4XX 0.00009 0.00000 -0.00006 0.00000 0.00000 156 4YY -0.00014 -0.00001 0.00001 0.00000 0.00000 157 4ZZ 0.00003 -0.00002 0.00000 0.00000 0.00000 158 4XY 0.00004 0.00004 -0.00008 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00002 -0.00001 16 17 18 19 20 16 2 H 1S 0.21387 17 2S 0.13819 0.09938 18 3PX 0.00207 0.00087 0.00016 19 3PY -0.00539 -0.00318 -0.00007 0.00021 20 3PZ -0.00688 -0.00350 -0.00008 0.00017 0.00037 21 3 H 1S -0.02164 -0.03525 0.00505 -0.00025 -0.00045 22 2S -0.03404 -0.03037 0.00305 0.00059 0.00108 23 3PX -0.00209 0.00025 -0.00024 0.00011 0.00022 24 3PY 0.00228 0.00158 -0.00001 0.00000 -0.00011 25 3PZ 0.00390 0.00283 0.00006 -0.00012 -0.00004 26 4 H 1S -0.02273 -0.03608 -0.00137 0.00207 -0.00428 27 2S -0.03608 -0.03171 -0.00159 0.00230 -0.00164 28 3PX -0.00137 -0.00159 0.00010 0.00004 -0.00004 29 3PY 0.00207 0.00230 0.00004 -0.00003 0.00009 30 3PZ 0.00428 0.00164 0.00004 -0.00009 -0.00034 31 5 C 1S 0.00374 0.00079 -0.00001 -0.00008 -0.00028 32 2S -0.00848 -0.00368 -0.00015 0.00043 0.00032 33 2PX 0.00539 -0.00181 -0.00008 0.00013 -0.00031 34 2PY -0.01599 -0.00310 -0.00020 0.00056 0.00065 35 2PZ 0.00143 0.01066 0.00009 -0.00110 0.00092 36 3S -0.01874 -0.01096 -0.00056 0.00099 0.00034 37 3PX 0.00773 0.00284 -0.00006 -0.00003 -0.00024 38 3PY -0.00748 -0.00057 -0.00002 0.00039 0.00043 39 3PZ -0.00204 0.00351 0.00015 -0.00042 0.00055 40 4XX -0.00040 -0.00060 0.00002 0.00006 -0.00001 41 4YY 0.00074 -0.00024 0.00001 -0.00016 -0.00001 42 4ZZ 0.00022 0.00106 -0.00001 0.00005 -0.00001 43 4XY 0.00090 0.00036 0.00003 -0.00003 -0.00002 44 4XZ -0.00023 -0.00047 0.00002 0.00007 -0.00003 45 4YZ 0.00143 0.00170 0.00002 0.00000 0.00000 46 6 H 1S -0.00396 0.00788 -0.00006 -0.00026 0.00074 47 2S 0.00741 0.01372 -0.00003 -0.00044 0.00028 48 3PX -0.00008 -0.00005 0.00000 0.00000 0.00001 49 3PY 0.00075 0.00044 0.00000 -0.00001 -0.00003 50 3PZ 0.00014 -0.00026 0.00000 0.00000 -0.00002 51 7 H 1S 0.00531 -0.00033 0.00009 -0.00049 -0.00016 52 2S 0.00712 0.00082 0.00015 -0.00076 -0.00003 53 3PX 0.00007 -0.00006 0.00000 0.00000 0.00000 54 3PY -0.00005 -0.00002 0.00000 0.00000 0.00000 55 3PZ -0.00001 0.00028 0.00000 -0.00001 0.00002 56 8 H 1S -0.00129 -0.00386 -0.00002 0.00037 -0.00007 57 2S -0.00311 -0.00477 0.00018 0.00031 0.00001 58 3PX 0.00011 0.00011 0.00001 -0.00001 -0.00001 59 3PY -0.00028 -0.00010 0.00002 0.00001 0.00001 60 3PZ 0.00018 0.00031 -0.00001 -0.00002 0.00001 61 9 C 1S 0.00474 0.00124 0.00005 -0.00020 -0.00020 62 2S -0.00915 -0.00437 0.00005 0.00042 0.00044 63 2PX -0.01037 -0.00973 0.00086 0.00077 0.00028 64 2PY -0.00874 -0.00174 -0.00038 0.00012 0.00055 65 2PZ -0.00904 0.00324 -0.00099 -0.00007 0.00031 66 3S -0.02906 -0.01415 0.00099 0.00118 0.00168 67 3PX -0.00311 -0.00246 0.00031 0.00035 0.00014 68 3PY 0.00291 0.00296 -0.00057 -0.00008 -0.00012 69 3PZ -0.01060 -0.00219 -0.00059 0.00018 0.00023 70 4XX -0.00096 -0.00098 0.00003 0.00001 0.00001 71 4YY 0.00156 0.00082 -0.00004 -0.00006 -0.00008 72 4ZZ 0.00010 0.00042 -0.00002 -0.00001 0.00002 73 4XY -0.00024 -0.00098 -0.00008 -0.00012 -0.00003 74 4XZ -0.00059 -0.00102 0.00002 0.00002 -0.00001 75 4YZ 0.00080 0.00122 -0.00003 -0.00004 0.00000 76 10 H 1S -0.00152 -0.00360 0.00027 0.00026 0.00012 77 2S -0.00407 -0.00507 0.00008 0.00035 -0.00002 78 3PX -0.00036 -0.00038 0.00001 0.00003 0.00000 79 3PY -0.00012 0.00000 -0.00001 0.00001 -0.00001 80 3PZ -0.00015 0.00002 0.00000 0.00001 0.00002 81 11 H 1S -0.00386 0.00661 -0.00068 -0.00002 0.00039 82 2S 0.00894 0.01420 -0.00040 -0.00032 0.00004 83 3PX 0.00038 0.00044 0.00000 -0.00001 0.00000 84 3PY 0.00069 0.00034 0.00002 -0.00001 -0.00002 85 3PZ 0.00040 0.00008 0.00002 -0.00001 -0.00002 86 12 C 1S -0.00742 -0.00682 0.00009 0.00016 -0.00004 87 2S 0.01688 0.01755 -0.00012 -0.00035 -0.00001 88 2PX -0.00360 0.00098 -0.00029 0.00023 0.00000 89 2PY 0.02799 0.04731 0.00023 0.00030 -0.00001 90 2PZ 0.02205 0.02681 -0.00005 -0.00004 -0.00035 91 3S 0.03763 0.03078 -0.00014 -0.00100 -0.00032 92 3PX -0.00445 -0.00045 -0.00026 0.00034 0.00001 93 3PY 0.01134 0.02117 0.00011 0.00024 0.00013 94 3PZ 0.01387 0.01224 -0.00012 -0.00019 -0.00035 95 4XX 0.00046 0.00030 0.00004 0.00002 -0.00001 96 4YY -0.00348 -0.00385 -0.00004 -0.00005 0.00004 97 4ZZ 0.00174 0.00232 0.00001 0.00004 -0.00004 98 4XY -0.00145 -0.00205 0.00000 -0.00001 0.00001 99 4XZ -0.00114 -0.00136 -0.00003 -0.00002 0.00002 100 4YZ -0.00019 0.00067 -0.00002 -0.00005 0.00003 101 13 H 1S 0.00523 0.00775 -0.00009 0.00006 -0.00002 102 2S -0.00066 0.00113 0.00018 0.00016 0.00007 103 3PX -0.00036 -0.00049 0.00001 0.00001 0.00000 104 3PY 0.00029 0.00061 0.00002 0.00001 0.00000 105 3PZ 0.00020 0.00028 0.00001 0.00000 0.00000 106 14 H 1S -0.01585 -0.02694 -0.00022 -0.00043 0.00013 107 2S -0.02534 -0.02942 -0.00033 -0.00016 0.00038 108 3PX -0.00022 -0.00032 -0.00001 0.00000 0.00000 109 3PY 0.00006 -0.00028 -0.00001 -0.00002 0.00000 110 3PZ 0.00042 0.00032 0.00000 -0.00001 -0.00001 111 15 H 1S 0.00522 0.00717 0.00009 0.00004 0.00006 112 2S -0.00063 0.00014 -0.00002 0.00028 -0.00011 113 3PX 0.00009 0.00022 0.00000 0.00000 0.00000 114 3PY 0.00011 0.00036 0.00000 0.00002 -0.00002 115 3PZ 0.00048 0.00070 0.00000 0.00000 0.00000 116 16 N 1S 0.00727 0.00503 0.00022 0.00061 0.00002 117 2S -0.01926 -0.01208 -0.00052 -0.00097 0.00028 118 2PX -0.00095 0.00200 -0.00087 -0.00147 0.00000 119 2PY -0.03787 -0.05359 -0.00144 -0.00393 0.00029 120 2PZ -0.02198 -0.03431 -0.00002 0.00034 -0.00012 121 3S -0.03638 -0.02064 -0.00105 -0.00083 0.00115 122 3PX -0.00772 -0.00197 -0.00046 -0.00064 0.00042 123 3PY -0.02853 -0.03243 -0.00114 -0.00212 0.00069 124 3PZ -0.00557 -0.01432 0.00005 -0.00007 -0.00014 125 4XX -0.00312 -0.00197 0.00012 0.00014 0.00016 126 4YY 0.00454 0.00083 -0.00003 -0.00022 -0.00033 127 4ZZ 0.00058 0.00215 -0.00004 0.00009 0.00008 128 4XY -0.00174 -0.00237 0.00017 -0.00008 0.00001 129 4XZ 0.00075 -0.00037 0.00005 -0.00002 -0.00002 130 4YZ 0.00752 0.00573 0.00010 -0.00025 -0.00007 131 17 C 1S -0.00217 -0.00098 0.00020 0.00017 0.00014 132 2S 0.00355 0.00145 -0.00027 -0.00029 -0.00023 133 2PX 0.00211 0.00255 -0.00023 -0.00020 0.00000 134 2PY 0.00452 -0.00132 0.00003 -0.00034 -0.00038 135 2PZ 0.00040 -0.00493 0.00021 0.00012 0.00000 136 3S 0.01044 0.00262 -0.00070 -0.00078 -0.00071 137 3PX 0.00524 0.00320 -0.00039 -0.00031 -0.00027 138 3PY 0.00892 0.00302 -0.00049 -0.00040 -0.00059 139 3PZ 0.00040 -0.00341 0.00019 0.00009 -0.00002 140 4XX -0.00017 -0.00033 0.00005 0.00003 0.00000 141 4YY -0.00003 0.00027 -0.00003 -0.00001 0.00002 142 4ZZ -0.00025 -0.00007 0.00001 0.00001 0.00002 143 4XY -0.00003 -0.00026 0.00003 0.00002 -0.00001 144 4XZ -0.00016 0.00013 -0.00002 0.00000 0.00000 145 4YZ -0.00039 0.00039 -0.00005 -0.00001 0.00001 146 18 N 1S -0.00010 0.00000 0.00000 -0.00002 -0.00003 147 2S -0.00023 -0.00018 0.00006 0.00007 0.00010 148 2PX -0.00003 0.00476 -0.00054 -0.00016 0.00020 149 2PY -0.00182 -0.00015 0.00002 0.00018 0.00001 150 2PZ 0.00290 -0.00612 0.00044 0.00011 -0.00008 151 3S 0.00572 0.00195 -0.00019 -0.00011 -0.00024 152 3PX 0.00007 0.00301 -0.00035 -0.00009 0.00013 153 3PY 0.00034 0.00043 -0.00001 0.00008 -0.00008 154 3PZ 0.00215 -0.00306 0.00026 0.00004 -0.00005 155 4XX -0.00011 0.00007 -0.00001 -0.00001 0.00001 156 4YY -0.00013 -0.00007 0.00001 0.00001 0.00000 157 4ZZ -0.00008 -0.00010 0.00001 0.00000 0.00000 158 4XY -0.00006 0.00028 -0.00003 0.00000 0.00002 159 4XZ 0.00011 -0.00012 0.00001 0.00000 0.00000 160 4YZ 0.00015 -0.00038 0.00002 0.00001 0.00000 21 22 23 24 25 21 3 H 1S 0.21331 22 2S 0.13582 0.09541 23 3PX -0.00892 -0.00468 0.00051 24 3PY -0.00130 -0.00107 0.00002 0.00009 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 26 4 H 1S -0.02164 -0.03404 -0.00209 0.00228 -0.00390 27 2S -0.03525 -0.03037 0.00025 0.00158 -0.00283 28 3PX 0.00505 0.00305 -0.00024 -0.00001 -0.00006 29 3PY -0.00025 0.00059 0.00011 0.00000 0.00012 30 3PZ 0.00045 -0.00108 -0.00022 0.00011 -0.00004 31 5 C 1S 0.00373 0.00088 -0.00027 0.00001 -0.00013 32 2S -0.00855 -0.00383 0.00052 0.00020 -0.00009 33 2PX -0.00808 0.00741 0.00067 -0.00093 0.00074 34 2PY -0.01121 -0.00567 0.00056 0.00055 -0.00038 35 2PZ 0.00982 0.00557 -0.00031 -0.00046 0.00023 36 3S -0.01746 -0.01004 0.00089 0.00046 -0.00062 37 3PX -0.00763 0.00149 0.00048 -0.00030 0.00049 38 3PY -0.00282 -0.00045 0.00032 0.00029 -0.00014 39 3PZ 0.00765 0.00482 -0.00022 -0.00023 0.00013 40 4XX 0.00107 0.00178 0.00000 -0.00002 0.00000 41 4YY 0.00056 -0.00055 -0.00008 -0.00009 0.00004 42 4ZZ -0.00108 -0.00104 0.00003 0.00009 -0.00004 43 4XY 0.00103 0.00040 -0.00005 -0.00003 0.00003 44 4XZ 0.00039 0.00056 0.00000 0.00006 -0.00002 45 4YZ 0.00073 0.00066 0.00000 0.00006 0.00001 46 6 H 1S -0.00142 -0.00307 0.00011 0.00032 -0.00015 47 2S -0.00341 -0.00438 0.00008 0.00032 0.00006 48 3PX -0.00003 0.00018 0.00001 -0.00001 0.00001 49 3PY -0.00023 -0.00013 0.00000 0.00001 0.00001 50 3PZ 0.00026 0.00024 -0.00001 -0.00002 0.00000 51 7 H 1S 0.00541 -0.00085 -0.00038 -0.00030 0.00015 52 2S 0.00576 -0.00066 -0.00040 -0.00054 0.00037 53 3PX -0.00007 0.00021 0.00001 -0.00001 0.00001 54 3PY -0.00003 -0.00015 0.00000 0.00000 0.00000 55 3PZ 0.00008 0.00013 0.00000 0.00000 0.00001 56 8 H 1S -0.00401 0.00740 0.00053 -0.00047 0.00038 57 2S 0.00695 0.01306 0.00007 -0.00045 0.00023 58 3PX 0.00050 0.00002 -0.00003 0.00001 -0.00001 59 3PY 0.00056 0.00043 -0.00002 0.00000 0.00000 60 3PZ -0.00021 -0.00027 0.00000 0.00000 0.00000 61 9 C 1S -0.00902 -0.01025 0.00008 0.00008 0.00000 62 2S 0.01837 0.02142 -0.00014 -0.00030 0.00000 63 2PX 0.03209 0.04177 -0.00028 0.00011 0.00000 64 2PY 0.00988 0.01925 0.00028 0.00007 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00043 66 3S 0.05891 0.05274 -0.00097 -0.00070 0.00000 67 3PX 0.01384 0.01700 -0.00008 -0.00003 0.00000 68 3PY -0.01159 -0.00338 0.00061 0.00010 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00045 70 4XX 0.00058 0.00166 0.00000 0.00000 0.00000 71 4YY -0.00244 -0.00321 0.00001 -0.00001 0.00000 72 4ZZ 0.00010 -0.00022 0.00000 0.00002 0.00000 73 4XY -0.00306 -0.00291 0.00003 -0.00010 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 76 10 H 1S 0.00538 0.00673 0.00005 0.00000 0.00011 77 2S -0.00129 -0.00118 0.00008 0.00020 -0.00017 78 3PX 0.00043 0.00061 0.00000 0.00001 -0.00001 79 3PY -0.00007 -0.00003 0.00000 0.00001 -0.00001 80 3PZ 0.00036 0.00050 0.00000 -0.00001 0.00000 81 11 H 1S 0.00538 0.00673 0.00005 0.00000 -0.00011 82 2S -0.00129 -0.00118 0.00008 0.00020 0.00017 83 3PX 0.00043 0.00061 0.00000 0.00001 0.00001 84 3PY -0.00007 -0.00003 0.00000 0.00001 0.00001 85 3PZ -0.00036 -0.00050 0.00000 0.00001 0.00000 86 12 C 1S 0.00373 0.00088 -0.00027 0.00001 0.00013 87 2S -0.00855 -0.00383 0.00052 0.00020 0.00009 88 2PX -0.00808 0.00741 0.00067 -0.00093 -0.00074 89 2PY -0.01121 -0.00567 0.00056 0.00055 0.00038 90 2PZ -0.00982 -0.00557 0.00031 0.00046 0.00023 91 3S -0.01746 -0.01004 0.00089 0.00046 0.00062 92 3PX -0.00763 0.00149 0.00048 -0.00030 -0.00049 93 3PY -0.00282 -0.00045 0.00032 0.00029 0.00014 94 3PZ -0.00765 -0.00482 0.00022 0.00023 0.00013 95 4XX 0.00107 0.00178 0.00000 -0.00002 0.00000 96 4YY 0.00056 -0.00055 -0.00008 -0.00009 -0.00004 97 4ZZ -0.00108 -0.00104 0.00003 0.00009 0.00004 98 4XY 0.00103 0.00040 -0.00005 -0.00003 -0.00003 99 4XZ -0.00039 -0.00056 0.00000 -0.00006 -0.00002 100 4YZ -0.00073 -0.00066 0.00000 -0.00006 0.00001 101 13 H 1S -0.00401 0.00740 0.00053 -0.00047 -0.00038 102 2S 0.00695 0.01306 0.00007 -0.00045 -0.00023 103 3PX 0.00050 0.00002 -0.00003 0.00001 0.00001 104 3PY 0.00056 0.00043 -0.00002 0.00000 0.00000 105 3PZ 0.00021 0.00027 0.00000 0.00000 0.00000 106 14 H 1S 0.00541 -0.00085 -0.00038 -0.00030 -0.00015 107 2S 0.00576 -0.00066 -0.00040 -0.00054 -0.00037 108 3PX -0.00007 0.00021 0.00001 -0.00001 -0.00001 109 3PY -0.00003 -0.00015 0.00000 0.00000 0.00000 110 3PZ -0.00008 -0.00013 0.00000 0.00000 0.00001 111 15 H 1S -0.00142 -0.00307 0.00011 0.00032 0.00015 112 2S -0.00341 -0.00438 0.00008 0.00032 -0.00006 113 3PX -0.00003 0.00018 0.00001 -0.00001 -0.00001 114 3PY -0.00023 -0.00013 0.00000 0.00001 -0.00001 115 3PZ -0.00026 -0.00024 0.00001 0.00002 0.00000 116 16 N 1S 0.00787 0.00571 0.00023 0.00061 0.00000 117 2S -0.02046 -0.01358 -0.00004 -0.00112 0.00000 118 2PX -0.03251 -0.04957 -0.00034 -0.00114 0.00000 119 2PY -0.02415 -0.03260 -0.00119 -0.00421 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00037 121 3S -0.04092 -0.02430 0.00100 -0.00147 0.00000 122 3PX -0.01314 -0.02220 -0.00013 -0.00088 0.00000 123 3PY -0.02391 -0.02272 0.00001 -0.00251 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 125 4XX 0.00648 0.00634 -0.00008 -0.00008 0.00000 126 4YY -0.00194 -0.00360 -0.00017 0.00001 0.00000 127 4ZZ -0.00222 -0.00141 0.00016 0.00013 0.00000 128 4XY 0.00726 0.00358 -0.00036 -0.00012 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00007 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00025 131 17 C 1S 0.00512 0.00858 -0.00005 0.00021 0.00000 132 2S -0.01073 -0.01619 0.00007 -0.00033 0.00000 133 2PX -0.00771 -0.01326 0.00008 -0.00053 0.00000 134 2PY -0.01468 -0.01937 -0.00019 -0.00015 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00014 136 3S -0.03173 -0.03398 0.00041 -0.00028 0.00000 137 3PX -0.01070 -0.01206 0.00020 -0.00027 0.00000 138 3PY -0.02031 -0.01562 0.00044 0.00001 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 140 4XX 0.00113 0.00130 -0.00003 0.00003 0.00000 141 4YY -0.00082 -0.00082 0.00003 -0.00003 0.00000 142 4ZZ 0.00011 0.00040 0.00001 0.00001 0.00000 143 4XY 0.00087 0.00085 -0.00003 0.00001 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 145 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 146 18 N 1S -0.00067 -0.00031 -0.00002 0.00001 0.00000 147 2S 0.00255 0.00159 0.00001 -0.00002 0.00000 148 2PX -0.00707 -0.00882 0.00040 -0.00046 0.00000 149 2PY 0.00961 0.01247 0.00001 0.00025 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00028 151 3S -0.00864 -0.00640 0.00025 -0.00005 0.00000 152 3PX -0.00594 -0.00592 0.00031 -0.00025 0.00000 153 3PY 0.00395 0.00615 0.00002 0.00014 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 155 4XX -0.00023 -0.00047 0.00000 -0.00003 0.00000 156 4YY 0.00084 0.00095 -0.00001 0.00003 0.00000 157 4ZZ 0.00001 -0.00009 -0.00001 0.00000 0.00000 158 4XY -0.00013 -0.00023 0.00002 -0.00003 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 26 27 28 29 30 26 4 H 1S 0.21387 27 2S 0.13819 0.09938 28 3PX 0.00207 0.00087 0.00016 29 3PY -0.00539 -0.00318 -0.00007 0.00021 30 3PZ 0.00688 0.00350 0.00008 -0.00017 0.00037 31 5 C 1S -0.00742 -0.00682 0.00009 0.00016 0.00004 32 2S 0.01688 0.01755 -0.00012 -0.00035 0.00001 33 2PX -0.00360 0.00098 -0.00029 0.00023 0.00000 34 2PY 0.02799 0.04731 0.00023 0.00030 0.00001 35 2PZ -0.02205 -0.02681 0.00005 0.00004 -0.00035 36 3S 0.03763 0.03078 -0.00014 -0.00100 0.00032 37 3PX -0.00445 -0.00045 -0.00026 0.00034 -0.00001 38 3PY 0.01134 0.02117 0.00011 0.00024 -0.00013 39 3PZ -0.01387 -0.01224 0.00012 0.00019 -0.00035 40 4XX 0.00046 0.00030 0.00004 0.00002 0.00001 41 4YY -0.00348 -0.00385 -0.00004 -0.00005 -0.00004 42 4ZZ 0.00174 0.00232 0.00001 0.00004 0.00004 43 4XY -0.00145 -0.00205 0.00000 -0.00001 -0.00001 44 4XZ 0.00114 0.00136 0.00003 0.00002 0.00002 45 4YZ 0.00019 -0.00067 0.00002 0.00005 0.00003 46 6 H 1S 0.00522 0.00717 0.00009 0.00004 -0.00006 47 2S -0.00063 0.00014 -0.00002 0.00028 0.00011 48 3PX 0.00009 0.00022 0.00000 0.00000 0.00000 49 3PY 0.00011 0.00036 0.00000 0.00002 0.00002 50 3PZ -0.00048 -0.00070 0.00000 0.00000 0.00000 51 7 H 1S -0.01585 -0.02694 -0.00022 -0.00043 -0.00013 52 2S -0.02534 -0.02942 -0.00033 -0.00016 -0.00038 53 3PX -0.00022 -0.00032 -0.00001 0.00000 0.00000 54 3PY 0.00006 -0.00028 -0.00001 -0.00002 0.00000 55 3PZ -0.00042 -0.00032 0.00000 0.00001 -0.00001 56 8 H 1S 0.00523 0.00775 -0.00009 0.00006 0.00002 57 2S -0.00066 0.00113 0.00018 0.00016 -0.00007 58 3PX -0.00036 -0.00049 0.00001 0.00001 0.00000 59 3PY 0.00029 0.00061 0.00002 0.00001 0.00000 60 3PZ -0.00020 -0.00028 -0.00001 0.00000 0.00000 61 9 C 1S 0.00474 0.00124 0.00005 -0.00020 0.00020 62 2S -0.00915 -0.00437 0.00005 0.00042 -0.00044 63 2PX -0.01037 -0.00973 0.00086 0.00077 -0.00028 64 2PY -0.00874 -0.00174 -0.00038 0.00012 -0.00055 65 2PZ 0.00904 -0.00324 0.00099 0.00007 0.00031 66 3S -0.02906 -0.01415 0.00099 0.00118 -0.00168 67 3PX -0.00311 -0.00246 0.00031 0.00035 -0.00014 68 3PY 0.00291 0.00296 -0.00057 -0.00008 0.00012 69 3PZ 0.01060 0.00219 0.00059 -0.00018 0.00023 70 4XX -0.00096 -0.00098 0.00003 0.00001 -0.00001 71 4YY 0.00156 0.00082 -0.00004 -0.00006 0.00008 72 4ZZ 0.00010 0.00042 -0.00002 -0.00001 -0.00002 73 4XY -0.00024 -0.00098 -0.00008 -0.00012 0.00003 74 4XZ 0.00059 0.00102 -0.00002 -0.00002 -0.00001 75 4YZ -0.00080 -0.00122 0.00003 0.00004 0.00000 76 10 H 1S -0.00386 0.00661 -0.00068 -0.00002 -0.00039 77 2S 0.00894 0.01420 -0.00040 -0.00032 -0.00004 78 3PX 0.00038 0.00044 0.00000 -0.00001 0.00000 79 3PY 0.00069 0.00034 0.00002 -0.00001 0.00002 80 3PZ -0.00040 -0.00008 -0.00002 0.00001 -0.00002 81 11 H 1S -0.00152 -0.00360 0.00027 0.00026 -0.00012 82 2S -0.00407 -0.00507 0.00008 0.00035 0.00002 83 3PX -0.00036 -0.00038 0.00001 0.00003 0.00000 84 3PY -0.00012 0.00000 -0.00001 0.00001 0.00001 85 3PZ 0.00015 -0.00002 0.00000 -0.00001 0.00002 86 12 C 1S 0.00374 0.00079 -0.00001 -0.00008 0.00028 87 2S -0.00848 -0.00368 -0.00015 0.00043 -0.00032 88 2PX 0.00539 -0.00181 -0.00008 0.00013 0.00031 89 2PY -0.01599 -0.00310 -0.00020 0.00056 -0.00065 90 2PZ -0.00143 -0.01066 -0.00009 0.00110 0.00092 91 3S -0.01874 -0.01096 -0.00056 0.00099 -0.00034 92 3PX 0.00773 0.00284 -0.00006 -0.00003 0.00024 93 3PY -0.00748 -0.00057 -0.00002 0.00039 -0.00043 94 3PZ 0.00204 -0.00351 -0.00015 0.00042 0.00055 95 4XX -0.00040 -0.00060 0.00002 0.00006 0.00001 96 4YY 0.00074 -0.00024 0.00001 -0.00016 0.00001 97 4ZZ 0.00022 0.00106 -0.00001 0.00005 0.00001 98 4XY 0.00090 0.00036 0.00003 -0.00003 0.00002 99 4XZ 0.00023 0.00047 -0.00002 -0.00007 -0.00003 100 4YZ -0.00143 -0.00170 -0.00002 0.00000 0.00000 101 13 H 1S -0.00129 -0.00386 -0.00002 0.00037 0.00007 102 2S -0.00311 -0.00477 0.00018 0.00031 -0.00001 103 3PX 0.00011 0.00011 0.00001 -0.00001 0.00001 104 3PY -0.00028 -0.00010 0.00002 0.00001 -0.00001 105 3PZ -0.00018 -0.00031 0.00001 0.00002 0.00001 106 14 H 1S 0.00531 -0.00033 0.00009 -0.00049 0.00016 107 2S 0.00712 0.00082 0.00015 -0.00076 0.00003 108 3PX 0.00007 -0.00006 0.00000 0.00000 0.00000 109 3PY -0.00005 -0.00002 0.00000 0.00000 0.00000 110 3PZ 0.00001 -0.00028 0.00000 0.00001 0.00002 111 15 H 1S -0.00396 0.00788 -0.00006 -0.00026 -0.00074 112 2S 0.00741 0.01372 -0.00003 -0.00044 -0.00028 113 3PX -0.00008 -0.00005 0.00000 0.00000 -0.00001 114 3PY 0.00075 0.00044 0.00000 -0.00001 0.00003 115 3PZ -0.00014 0.00026 0.00000 0.00000 -0.00002 116 16 N 1S 0.00727 0.00503 0.00022 0.00061 -0.00002 117 2S -0.01926 -0.01208 -0.00052 -0.00097 -0.00028 118 2PX -0.00095 0.00200 -0.00087 -0.00147 0.00000 119 2PY -0.03787 -0.05359 -0.00144 -0.00393 -0.00029 120 2PZ 0.02198 0.03431 0.00002 -0.00034 -0.00012 121 3S -0.03638 -0.02064 -0.00105 -0.00083 -0.00115 122 3PX -0.00772 -0.00197 -0.00046 -0.00064 -0.00042 123 3PY -0.02853 -0.03243 -0.00114 -0.00212 -0.00069 124 3PZ 0.00557 0.01432 -0.00005 0.00007 -0.00014 125 4XX -0.00312 -0.00197 0.00012 0.00014 -0.00016 126 4YY 0.00454 0.00083 -0.00003 -0.00022 0.00033 127 4ZZ 0.00058 0.00215 -0.00004 0.00009 -0.00008 128 4XY -0.00174 -0.00237 0.00017 -0.00008 -0.00001 129 4XZ -0.00075 0.00037 -0.00005 0.00002 -0.00002 130 4YZ -0.00752 -0.00573 -0.00010 0.00025 -0.00007 131 17 C 1S -0.00217 -0.00098 0.00020 0.00017 -0.00014 132 2S 0.00355 0.00145 -0.00027 -0.00029 0.00023 133 2PX 0.00211 0.00255 -0.00023 -0.00020 0.00000 134 2PY 0.00452 -0.00132 0.00003 -0.00034 0.00038 135 2PZ -0.00040 0.00493 -0.00021 -0.00012 0.00000 136 3S 0.01044 0.00262 -0.00070 -0.00078 0.00071 137 3PX 0.00524 0.00320 -0.00039 -0.00031 0.00027 138 3PY 0.00892 0.00302 -0.00049 -0.00040 0.00059 139 3PZ -0.00040 0.00341 -0.00019 -0.00009 -0.00002 140 4XX -0.00017 -0.00033 0.00005 0.00003 0.00000 141 4YY -0.00003 0.00027 -0.00003 -0.00001 -0.00002 142 4ZZ -0.00025 -0.00007 0.00001 0.00001 -0.00002 143 4XY -0.00003 -0.00026 0.00003 0.00002 0.00001 144 4XZ 0.00016 -0.00013 0.00002 0.00000 0.00000 145 4YZ 0.00039 -0.00039 0.00005 0.00001 0.00001 146 18 N 1S -0.00010 0.00000 0.00000 -0.00002 0.00003 147 2S -0.00023 -0.00018 0.00006 0.00007 -0.00010 148 2PX -0.00003 0.00476 -0.00054 -0.00016 -0.00020 149 2PY -0.00182 -0.00015 0.00002 0.00018 -0.00001 150 2PZ -0.00290 0.00612 -0.00044 -0.00011 -0.00008 151 3S 0.00572 0.00195 -0.00019 -0.00011 0.00024 152 3PX 0.00007 0.00301 -0.00035 -0.00009 -0.00013 153 3PY 0.00034 0.00043 -0.00001 0.00008 0.00008 154 3PZ -0.00215 0.00306 -0.00026 -0.00004 -0.00005 155 4XX -0.00011 0.00007 -0.00001 -0.00001 -0.00001 156 4YY -0.00013 -0.00007 0.00001 0.00001 0.00000 157 4ZZ -0.00008 -0.00010 0.00001 0.00000 0.00000 158 4XY -0.00006 0.00028 -0.00003 0.00000 -0.00002 159 4XZ -0.00011 0.00012 -0.00001 0.00000 0.00000 160 4YZ -0.00015 0.00038 -0.00002 -0.00001 0.00000 31 32 33 34 35 31 5 C 1S 2.05266 32 2S -0.05908 0.31529 33 2PX -0.00594 0.01088 0.42328 34 2PY 0.00964 -0.01558 0.02492 0.41264 35 2PZ -0.01487 0.02468 -0.04027 0.05466 0.34222 36 3S -0.17873 0.28911 0.02270 -0.04870 0.06679 37 3PX 0.00017 0.00150 0.19038 0.02073 -0.03323 38 3PY 0.00169 -0.00496 0.02391 0.18379 0.04653 39 3PZ -0.00144 0.00601 -0.03257 0.04548 0.11869 40 4XX -0.01413 -0.00755 0.02004 0.00021 -0.00090 41 4YY -0.01407 -0.00787 -0.01149 -0.01214 0.00054 42 4ZZ -0.01386 -0.00844 -0.01013 0.01491 -0.00399 43 4XY -0.00008 0.00022 0.00190 -0.01455 -0.00110 44 4XZ 0.00006 -0.00030 -0.00373 -0.00105 -0.01291 45 4YZ -0.00012 0.00049 -0.00106 -0.00211 0.01875 46 6 H 1S -0.05840 0.11388 -0.09556 0.14065 0.21289 47 2S -0.01063 0.03017 -0.07118 0.10339 0.15405 48 3PX -0.00207 0.00372 0.00579 0.00254 0.00241 49 3PY 0.00305 -0.00545 0.00257 0.00384 -0.00370 50 3PZ 0.00439 -0.00822 0.00385 -0.00563 -0.00532 51 7 H 1S -0.05906 0.11460 -0.09875 -0.25441 -0.01151 52 2S -0.00988 0.02842 -0.06556 -0.16958 -0.01002 53 3PX -0.00219 0.00398 0.00546 -0.00384 -0.00088 54 3PY -0.00529 0.00985 -0.00469 -0.00713 0.00080 55 3PZ -0.00040 0.00055 -0.00035 0.00245 0.00547 56 8 H 1S -0.05865 0.11509 0.27182 0.00773 -0.01612 57 2S -0.01119 0.03179 0.19469 0.00699 -0.01371 58 3PX 0.00570 -0.01054 -0.00820 0.00026 -0.00023 59 3PY 0.00024 -0.00033 0.00142 0.00691 0.00112 60 3PZ -0.00048 0.00069 -0.00221 0.00117 0.00556 61 9 C 1S -0.00318 0.00456 -0.01106 0.00167 -0.00325 62 2S 0.00556 -0.01257 0.02761 -0.00700 0.00680 63 2PX 0.00835 -0.01893 0.03937 -0.01696 0.03194 64 2PY -0.00348 0.00888 -0.01122 -0.01131 -0.01450 65 2PZ 0.00755 -0.01731 0.02041 -0.01630 0.00333 66 3S 0.00824 -0.00774 0.05683 0.01694 0.00935 67 3PX 0.00392 -0.00615 0.03499 -0.00311 0.01670 68 3PY -0.00216 0.00164 0.00447 -0.02196 -0.01929 69 3PZ 0.01003 -0.01511 0.00645 -0.01315 0.00614 70 4XX 0.00013 -0.00078 0.00045 -0.00078 0.00005 71 4YY -0.00032 0.00011 0.00035 0.00025 -0.00057 72 4ZZ -0.00100 0.00166 -0.00267 0.00111 -0.00095 73 4XY 0.00037 -0.00092 0.00229 -0.00231 0.00321 74 4XZ -0.00104 0.00247 -0.00535 0.00335 -0.00598 75 4YZ 0.00061 -0.00127 0.00261 -0.00076 0.00151 76 10 H 1S -0.00625 0.01466 -0.02277 0.01485 -0.02143 77 2S -0.00543 0.01464 -0.03955 0.02106 -0.02508 78 3PX -0.00009 0.00023 0.00051 0.00003 0.00004 79 3PY -0.00002 -0.00007 0.00016 -0.00013 0.00011 80 3PZ 0.00004 0.00008 -0.00011 0.00015 -0.00033 81 11 H 1S 0.00341 -0.00728 0.01222 -0.01009 0.00173 82 2S -0.00017 -0.00178 0.00194 0.00097 0.01228 83 3PX 0.00006 -0.00030 0.00030 -0.00010 0.00098 84 3PY 0.00003 0.00026 -0.00043 0.00029 -0.00040 85 3PZ -0.00026 0.00025 -0.00042 0.00041 0.00085 86 12 C 1S -0.00335 0.00536 0.00210 -0.00270 -0.01158 87 2S 0.00536 -0.01251 -0.00484 0.00653 0.02661 88 2PX 0.00210 -0.00484 -0.01845 -0.00727 -0.00292 89 2PY -0.00270 0.00653 -0.00727 -0.01131 0.00400 90 2PZ 0.01158 -0.02661 0.00292 -0.00400 0.05554 91 3S 0.01115 -0.01548 -0.02375 0.02595 0.05574 92 3PX 0.00342 -0.00554 -0.01489 -0.01477 -0.00289 93 3PY -0.00510 0.00841 -0.01452 -0.00119 0.00246 94 3PZ 0.00872 -0.01324 0.00242 -0.00304 0.03202 95 4XX -0.00004 -0.00050 0.00071 -0.00025 0.00239 96 4YY -0.00010 -0.00047 0.00047 -0.00183 0.00336 97 4ZZ -0.00121 0.00250 -0.00147 0.00197 -0.00875 98 4XY 0.00001 0.00002 -0.00126 0.00131 -0.00159 99 4XZ -0.00070 0.00161 0.00028 0.00036 -0.00341 100 4YZ 0.00103 -0.00238 0.00030 -0.00011 0.00497 101 13 H 1S 0.00378 -0.00855 -0.00796 -0.00283 0.01453 102 2S 0.00100 -0.00419 0.00872 -0.00136 0.00810 103 3PX -0.00028 0.00055 0.00055 0.00000 -0.00067 104 3PY 0.00011 -0.00003 -0.00019 -0.00003 -0.00003 105 3PZ -0.00007 -0.00021 0.00117 -0.00016 0.00084 106 14 H 1S 0.00359 -0.00827 0.00502 0.00579 0.01393 107 2S 0.00042 -0.00325 0.00019 -0.00518 0.00739 108 3PX 0.00000 -0.00016 -0.00001 0.00000 0.00028 109 3PY 0.00027 -0.00047 0.00028 0.00060 0.00058 110 3PZ -0.00007 -0.00023 -0.00023 -0.00102 0.00085 111 15 H 1S -0.00743 0.01707 -0.00358 0.00565 -0.03530 112 2S -0.00684 0.01770 0.00038 0.00051 -0.05335 113 3PX 0.00009 -0.00013 -0.00024 -0.00012 -0.00019 114 3PY -0.00012 0.00017 -0.00012 -0.00012 0.00031 115 3PZ -0.00011 0.00031 -0.00021 0.00030 0.00006 116 16 N 1S 0.00659 -0.01091 0.01815 -0.02369 0.04270 117 2S -0.00960 0.01523 -0.03971 0.05323 -0.09344 118 2PX -0.01781 0.03589 -0.03284 0.05529 -0.09086 119 2PY 0.02624 -0.05357 0.05405 -0.07470 0.13160 120 2PZ -0.04577 0.09279 -0.09324 0.13155 -0.22704 121 3S 0.00584 -0.01505 -0.05925 0.06186 -0.13308 122 3PX -0.00676 0.01465 -0.00307 0.03958 -0.05686 123 3PY 0.00989 -0.02152 0.03211 -0.03539 0.08489 124 3PZ -0.01856 0.03947 -0.06248 0.08278 -0.13300 125 4XX 0.00168 -0.00337 0.01064 -0.00088 0.00166 126 4YY 0.00051 -0.00130 -0.00175 -0.01123 -0.00104 127 4ZZ -0.00389 0.00675 -0.00628 0.00946 0.00514 128 4XY 0.00170 -0.00310 -0.00435 0.00005 0.00408 129 4XZ -0.00297 0.00537 0.00736 0.00444 -0.00494 130 4YZ 0.00442 -0.00799 0.00456 0.00383 0.00747 131 17 C 1S -0.00142 0.00267 -0.00333 -0.00091 -0.00226 132 2S 0.00260 -0.00564 0.01018 0.00713 0.00609 133 2PX 0.00489 -0.01093 0.01491 0.01402 0.00504 134 2PY 0.00040 -0.00151 0.00333 -0.00651 0.00732 135 2PZ 0.00270 -0.00777 0.00879 0.00728 -0.00001 136 3S 0.00116 -0.00464 -0.00362 -0.02174 -0.00018 137 3PX 0.00417 -0.00887 0.00783 -0.00270 -0.00493 138 3PY 0.00161 -0.00498 0.01487 -0.01817 -0.00290 139 3PZ -0.00050 -0.00090 0.00313 0.00338 -0.00149 140 4XX -0.00034 0.00037 -0.00011 -0.00153 0.00043 141 4YY 0.00017 -0.00033 0.00080 0.00200 -0.00040 142 4ZZ -0.00047 0.00064 -0.00061 0.00045 0.00033 143 4XY 0.00018 -0.00046 0.00134 -0.00062 0.00101 144 4XZ -0.00020 0.00044 -0.00126 -0.00144 -0.00019 145 4YZ 0.00005 -0.00033 0.00064 -0.00137 0.00067 146 18 N 1S -0.00028 -0.00038 -0.00096 -0.00138 0.00019 147 2S 0.00057 0.00106 0.00105 0.00431 -0.00029 148 2PX 0.00420 -0.00866 0.00839 0.02428 -0.00437 149 2PY -0.00164 0.00263 -0.00281 -0.00492 -0.00193 150 2PZ 0.00173 -0.00546 0.00851 0.01853 -0.00346 151 3S 0.00247 -0.00396 0.01834 -0.00487 -0.00250 152 3PX 0.00164 -0.00410 0.00685 0.01526 -0.00220 153 3PY -0.00016 -0.00031 0.00377 -0.00446 -0.00146 154 3PZ 0.00115 -0.00335 0.00409 0.01209 -0.00168 155 4XX 0.00021 -0.00039 0.00019 0.00085 0.00005 156 4YY -0.00011 0.00037 -0.00074 -0.00045 -0.00015 157 4ZZ 0.00009 -0.00001 -0.00029 0.00005 0.00018 158 4XY 0.00020 -0.00052 0.00083 0.00157 -0.00004 159 4XZ 0.00001 -0.00015 0.00003 0.00011 -0.00008 160 4YZ 0.00020 -0.00059 0.00076 0.00111 -0.00006 36 37 38 39 40 36 3S 0.30468 37 3PX 0.00100 0.08899 38 3PY -0.01323 0.01249 0.08742 39 3PZ 0.01175 -0.01809 0.02573 0.04635 40 4XX -0.00480 0.00913 0.00085 -0.00139 0.00149 41 4YY -0.00547 -0.00550 -0.00589 -0.00020 -0.00027 42 4ZZ -0.01023 -0.00377 0.00580 0.00074 -0.00037 43 4XY 0.00188 0.00022 -0.00605 -0.00152 0.00005 44 4XZ -0.00267 -0.00070 -0.00160 -0.00397 -0.00009 45 4YZ 0.00410 -0.00149 0.00076 0.00585 0.00010 46 6 H 1S 0.11611 -0.04940 0.07278 0.08496 -0.00703 47 2S 0.03207 -0.03561 0.05272 0.06265 -0.00427 48 3PX 0.00381 0.00250 0.00151 0.00069 0.00020 49 3PY -0.00585 0.00149 0.00149 -0.00109 0.00022 50 3PZ -0.00749 0.00182 -0.00264 -0.00235 0.00038 51 7 H 1S 0.12459 -0.05197 -0.11481 -0.01706 -0.00685 52 2S 0.03429 -0.03514 -0.07439 -0.01228 -0.00381 53 3PX 0.00425 0.00240 -0.00167 -0.00080 0.00019 54 3PY 0.00962 -0.00241 -0.00321 -0.00001 -0.00043 55 3PZ 0.00114 -0.00035 0.00136 0.00202 -0.00001 56 8 H 1S 0.11589 0.12139 0.01234 -0.01855 0.01089 57 2S 0.03323 0.08727 0.00939 -0.01327 0.00943 58 3PX -0.01010 -0.00357 -0.00020 0.00035 -0.00015 59 3PY -0.00083 0.00077 0.00314 0.00079 0.00006 60 3PZ 0.00130 -0.00120 0.00083 0.00203 -0.00011 61 9 C 1S 0.01167 -0.01117 0.00060 -0.00018 -0.00185 62 2S -0.01720 0.01843 -0.00132 -0.00096 0.00393 63 2PX -0.02780 0.02664 -0.00674 0.01387 0.00839 64 2PY 0.01720 -0.00577 -0.00618 -0.01476 -0.00193 65 2PZ -0.04359 0.01115 -0.01837 0.00492 0.00377 66 3S -0.01022 0.02577 0.01423 -0.00079 0.00434 67 3PX -0.00497 0.01668 0.00181 0.00329 0.00395 68 3PY 0.00379 0.00246 -0.01039 -0.01320 -0.00036 69 3PZ -0.02532 0.00333 -0.01118 0.00386 0.00182 70 4XX -0.00203 0.00134 -0.00163 0.00110 0.00037 71 4YY -0.00001 -0.00041 0.00062 -0.00029 -0.00016 72 4ZZ 0.00238 -0.00177 0.00075 -0.00077 -0.00042 73 4XY 0.00058 0.00079 -0.00160 0.00087 0.00006 74 4XZ 0.00154 -0.00193 0.00080 -0.00188 -0.00033 75 4YZ -0.00223 0.00181 -0.00115 0.00080 0.00020 76 10 H 1S 0.02723 -0.01160 0.01315 -0.01361 -0.00323 77 2S 0.02246 -0.02034 0.01382 -0.01153 -0.00372 78 3PX 0.00057 0.00029 0.00023 -0.00015 0.00008 79 3PY -0.00031 -0.00004 -0.00012 0.00005 0.00004 80 3PZ 0.00017 0.00005 0.00012 -0.00033 -0.00004 81 11 H 1S -0.01784 0.00704 -0.00868 -0.00185 0.00112 82 2S -0.00841 0.00180 -0.00185 0.00427 -0.00019 83 3PX -0.00074 0.00033 -0.00014 0.00037 0.00012 84 3PY 0.00060 -0.00020 0.00023 -0.00020 -0.00007 85 3PZ 0.00038 -0.00030 0.00025 0.00052 -0.00003 86 12 C 1S 0.01115 0.00342 -0.00510 -0.00872 -0.00004 87 2S -0.01548 -0.00554 0.00841 0.01324 -0.00050 88 2PX -0.02375 -0.01489 -0.01452 -0.00242 0.00071 89 2PY 0.02595 -0.01477 -0.00119 0.00304 -0.00025 90 2PZ -0.05574 0.00289 -0.00246 0.03202 -0.00239 91 3S -0.01040 -0.01371 0.01652 0.02063 -0.00073 92 3PX -0.01371 -0.00978 -0.01170 -0.00122 0.00024 93 3PY 0.01652 -0.01170 0.00164 0.00083 -0.00035 94 3PZ -0.02063 0.00122 -0.00083 0.01325 -0.00053 95 4XX -0.00073 0.00024 -0.00035 0.00053 0.00030 96 4YY 0.00051 0.00027 -0.00069 0.00083 -0.00004 97 4ZZ 0.00089 -0.00025 0.00038 -0.00219 -0.00030 98 4XY -0.00103 -0.00030 0.00030 -0.00060 -0.00011 99 4XZ 0.00262 -0.00026 0.00002 -0.00194 -0.00002 100 4YZ -0.00399 0.00000 -0.00020 0.00276 -0.00017 101 13 H 1S -0.02056 -0.00850 -0.00556 0.00538 0.00096 102 2S -0.01276 0.00157 -0.00389 0.00239 0.00174 103 3PX 0.00105 0.00045 0.00006 -0.00035 0.00000 104 3PY 0.00024 -0.00030 0.00003 0.00002 0.00001 105 3PZ -0.00074 0.00053 -0.00008 0.00042 0.00003 106 14 H 1S -0.01576 0.00814 0.00483 0.00509 -0.00038 107 2S -0.00950 0.00374 -0.00109 0.00165 -0.00052 108 3PX -0.00053 -0.00003 -0.00016 0.00012 0.00002 109 3PY -0.00071 0.00029 0.00049 0.00032 -0.00001 110 3PZ -0.00076 -0.00008 -0.00041 0.00041 -0.00005 111 15 H 1S 0.03814 -0.00502 0.00734 -0.01650 0.00049 112 2S 0.03204 -0.00113 0.00182 -0.02287 0.00032 113 3PX -0.00022 -0.00028 -0.00016 -0.00009 0.00004 114 3PY 0.00018 -0.00016 -0.00013 0.00014 -0.00002 115 3PZ 0.00099 -0.00031 0.00045 0.00004 -0.00001 116 16 N 1S 0.02196 0.00049 0.00020 0.00141 0.00195 117 2S -0.05447 -0.00120 0.00019 -0.00308 -0.00389 118 2PX 0.01164 -0.02550 0.01815 -0.02369 -0.01201 119 2PY -0.02092 0.01297 -0.03565 0.03116 0.00318 120 2PZ 0.03917 -0.02423 0.03227 -0.07206 -0.00560 121 3S -0.09903 -0.00361 -0.00621 -0.00727 -0.00481 122 3PX -0.00160 -0.00783 0.01490 -0.01561 -0.00602 123 3PY -0.00007 0.00769 -0.01749 0.02127 0.00165 124 3PZ 0.00520 -0.01624 0.01977 -0.04079 -0.00336 125 4XX -0.00279 0.00481 0.00027 -0.00019 0.00095 126 4YY 0.00016 -0.00120 -0.00519 -0.00160 -0.00024 127 4ZZ 0.00811 -0.00336 0.00504 0.00218 -0.00053 128 4XY -0.00297 -0.00230 0.00022 0.00191 -0.00011 129 4XZ 0.00539 0.00380 0.00232 -0.00205 0.00014 130 4YZ -0.00852 0.00234 0.00233 0.00310 0.00029 131 17 C 1S 0.00293 -0.00335 -0.00075 -0.00097 -0.00059 132 2S -0.00496 0.00559 0.00320 0.00323 0.00093 133 2PX -0.03554 0.00146 0.02494 0.00017 0.00124 134 2PY 0.00424 0.00180 -0.00984 0.00806 -0.00059 135 2PZ -0.00619 -0.00933 0.01774 -0.00336 0.00115 136 3S -0.00170 -0.00255 -0.01155 -0.00040 -0.00065 137 3PX -0.02120 0.00117 0.00839 -0.00510 0.00058 138 3PY 0.00155 0.00871 -0.01247 -0.00347 0.00095 139 3PZ 0.00211 -0.00639 0.01053 -0.00289 0.00033 140 4XX 0.00074 0.00020 -0.00119 0.00040 0.00009 141 4YY -0.00166 0.00032 0.00168 -0.00025 -0.00001 142 4ZZ 0.00090 -0.00042 0.00009 0.00015 -0.00008 143 4XY -0.00020 0.00112 -0.00075 0.00064 0.00024 144 4XZ 0.00010 -0.00041 -0.00107 0.00000 -0.00004 145 4YZ -0.00122 0.00098 -0.00168 0.00051 0.00010 146 18 N 1S 0.00518 -0.00179 -0.00334 0.00007 -0.00019 147 2S -0.01008 0.00301 0.00748 0.00019 0.00027 148 2PX -0.02772 -0.00187 0.02828 -0.00694 0.00042 149 2PY 0.02205 0.00210 -0.01333 -0.00238 0.00067 150 2PZ 0.00031 -0.01045 0.02613 -0.00531 0.00063 151 3S -0.01978 0.01190 0.00586 -0.00259 0.00135 152 3PX -0.01411 -0.00008 0.01623 -0.00389 0.00024 153 3PY 0.00998 0.00365 -0.00786 -0.00190 0.00076 154 3PZ -0.00017 -0.00567 0.01505 -0.00268 0.00027 155 4XX -0.00139 -0.00031 0.00123 -0.00010 -0.00001 156 4YY 0.00254 -0.00007 -0.00156 0.00000 -0.00001 157 4ZZ 0.00012 -0.00024 -0.00012 0.00023 -0.00005 158 4XY -0.00146 0.00007 0.00172 -0.00040 0.00008 159 4XZ -0.00002 -0.00044 0.00055 -0.00015 0.00002 160 4YZ -0.00033 -0.00065 0.00168 -0.00028 0.00007 41 42 43 44 45 41 4YY 0.00123 42 4ZZ -0.00005 0.00165 43 4XY 0.00038 -0.00055 0.00062 44 4XZ -0.00001 0.00028 -0.00012 0.00073 45 4YZ -0.00001 -0.00038 0.00015 -0.00073 0.00128 46 6 H 1S -0.00380 0.00242 -0.00504 -0.00662 0.00988 47 2S -0.00186 0.00358 -0.00356 -0.00503 0.00751 48 3PX -0.00029 -0.00018 -0.00005 -0.00014 0.00011 49 3PY -0.00007 0.00026 -0.00013 0.00011 -0.00022 50 3PZ 0.00024 -0.00007 0.00023 0.00012 -0.00019 51 7 H 1S 0.00775 -0.00973 0.00841 0.00089 0.00148 52 2S 0.00686 -0.00576 0.00593 0.00026 0.00068 53 3PX -0.00012 -0.00036 0.00015 -0.00003 0.00000 54 3PY 0.00010 -0.00036 0.00021 0.00003 0.00008 55 3PZ -0.00006 0.00000 -0.00008 -0.00020 0.00028 56 8 H 1S -0.00984 -0.00949 0.00114 -0.00210 -0.00033 57 2S -0.00615 -0.00596 0.00063 -0.00119 -0.00019 58 3PX 0.00044 0.00045 -0.00005 0.00008 0.00000 59 3PY -0.00023 0.00022 -0.00023 -0.00004 -0.00002 60 3PZ 0.00003 -0.00001 -0.00004 -0.00019 0.00029 61 9 C 1S 0.00003 0.00042 0.00016 -0.00021 -0.00040 62 2S -0.00075 -0.00167 -0.00040 0.00063 0.00082 63 2PX -0.00197 -0.00422 -0.00274 0.00461 0.00205 64 2PY 0.00046 0.00110 0.00001 -0.00069 -0.00001 65 2PZ -0.00103 -0.00109 -0.00059 0.00028 0.00022 66 3S -0.00264 -0.00185 -0.00006 -0.00120 0.00151 67 3PX -0.00125 -0.00250 -0.00059 0.00058 0.00147 68 3PY 0.00049 0.00002 0.00070 -0.00007 -0.00037 69 3PZ -0.00029 -0.00038 -0.00008 -0.00009 0.00052 70 4XX -0.00007 -0.00002 -0.00031 0.00050 -0.00015 71 4YY 0.00009 0.00000 0.00019 -0.00020 -0.00003 72 4ZZ 0.00004 0.00022 0.00009 -0.00021 0.00000 73 4XY 0.00034 -0.00038 0.00010 -0.00026 0.00000 74 4XZ 0.00008 0.00012 -0.00021 0.00033 -0.00045 75 4YZ -0.00005 -0.00005 0.00000 -0.00009 0.00011 76 10 H 1S 0.00048 0.00171 0.00029 -0.00032 -0.00089 77 2S 0.00041 0.00229 -0.00023 0.00041 -0.00142 78 3PX -0.00004 -0.00005 -0.00003 0.00005 0.00002 79 3PY -0.00004 0.00000 -0.00001 0.00001 0.00002 80 3PZ 0.00000 0.00005 0.00001 -0.00003 0.00000 81 11 H 1S -0.00064 0.00035 0.00029 -0.00116 0.00075 82 2S -0.00059 0.00109 0.00020 -0.00136 0.00113 83 3PX -0.00003 -0.00004 -0.00005 0.00003 0.00007 84 3PY 0.00001 0.00003 0.00000 0.00001 -0.00001 85 3PZ 0.00001 -0.00002 -0.00001 0.00001 0.00002 86 12 C 1S -0.00010 -0.00121 0.00001 0.00070 -0.00103 87 2S -0.00047 0.00250 0.00002 -0.00161 0.00238 88 2PX 0.00047 -0.00147 -0.00126 -0.00028 -0.00030 89 2PY -0.00183 0.00197 0.00131 -0.00036 0.00011 90 2PZ -0.00336 0.00875 0.00159 -0.00341 0.00497 91 3S 0.00051 0.00089 -0.00103 -0.00262 0.00399 92 3PX 0.00027 -0.00025 -0.00030 0.00026 0.00000 93 3PY -0.00069 0.00038 0.00030 -0.00002 0.00020 94 3PZ -0.00083 0.00219 0.00060 -0.00194 0.00276 95 4XX -0.00004 -0.00030 -0.00011 0.00002 0.00017 96 4YY 0.00035 -0.00030 0.00010 -0.00019 0.00006 97 4ZZ -0.00030 0.00062 -0.00002 0.00037 -0.00053 98 4XY 0.00010 -0.00002 -0.00006 0.00001 -0.00010 99 4XZ 0.00019 -0.00037 -0.00001 0.00001 -0.00029 100 4YZ -0.00006 0.00053 0.00010 -0.00029 0.00022 101 13 H 1S -0.00012 -0.00047 -0.00088 -0.00073 0.00121 102 2S -0.00049 -0.00121 -0.00072 -0.00017 0.00064 103 3PX 0.00000 -0.00005 0.00003 0.00005 -0.00006 104 3PY -0.00003 0.00003 0.00001 0.00000 0.00000 105 3PZ -0.00008 0.00008 0.00003 -0.00006 0.00008 106 14 H 1S 0.00150 -0.00043 -0.00022 -0.00081 0.00092 107 2S 0.00180 -0.00107 0.00025 -0.00066 0.00015 108 3PX 0.00001 -0.00001 -0.00003 -0.00001 0.00002 109 3PY 0.00001 0.00006 -0.00001 -0.00004 0.00005 110 3PZ 0.00000 0.00009 0.00006 -0.00006 0.00009 111 15 H 1S 0.00059 -0.00228 -0.00030 0.00181 -0.00256 112 2S 0.00024 -0.00178 -0.00016 0.00242 -0.00346 113 3PX 0.00001 -0.00005 -0.00002 0.00001 -0.00002 114 3PY -0.00006 0.00007 0.00002 -0.00002 0.00003 115 3PZ -0.00002 0.00003 0.00001 0.00000 0.00001 116 16 N 1S 0.00062 -0.00423 0.00192 -0.00334 0.00486 117 2S -0.00090 0.01006 -0.00437 0.00749 -0.01094 118 2PX 0.00119 0.00931 0.00235 -0.00385 -0.00792 119 2PY 0.01277 -0.01340 0.00258 -0.00814 0.00146 120 2PZ -0.00080 0.00167 -0.00817 0.01194 -0.01697 121 3S -0.00012 0.01387 -0.00554 0.01022 -0.01469 122 3PX 0.00011 0.00544 0.00127 -0.00238 -0.00481 123 3PY 0.00706 -0.00787 0.00110 -0.00504 0.00109 124 3PZ 0.00000 0.00169 -0.00512 0.00705 -0.01000 125 4XX -0.00029 -0.00054 0.00000 -0.00002 0.00027 126 4YY 0.00066 -0.00045 0.00048 -0.00020 0.00003 127 4ZZ -0.00039 0.00039 -0.00026 -0.00020 0.00032 128 4XY 0.00039 -0.00009 0.00004 -0.00010 0.00006 129 4XZ -0.00031 -0.00018 -0.00010 0.00015 -0.00036 130 4YZ 0.00000 0.00026 -0.00003 -0.00039 0.00045 131 17 C 1S -0.00025 0.00012 -0.00032 0.00032 -0.00003 132 2S 0.00024 -0.00044 0.00055 -0.00068 -0.00007 133 2PX -0.00002 -0.00093 0.00116 -0.00090 0.00026 134 2PY 0.00102 -0.00094 0.00063 -0.00094 -0.00050 135 2PZ -0.00073 -0.00002 0.00025 0.00021 -0.00005 136 3S 0.00215 -0.00121 0.00164 -0.00081 -0.00053 137 3PX 0.00052 -0.00047 0.00096 -0.00043 -0.00011 138 3PY 0.00075 -0.00106 0.00037 -0.00013 -0.00021 139 3PZ -0.00033 -0.00005 0.00024 0.00016 -0.00011 140 4XX -0.00002 -0.00009 -0.00006 0.00013 0.00004 141 4YY -0.00004 0.00010 0.00000 -0.00010 -0.00005 142 4ZZ -0.00001 0.00002 -0.00004 -0.00001 0.00001 143 4XY -0.00005 -0.00011 -0.00008 0.00011 0.00005 144 4XZ 0.00005 -0.00003 0.00002 0.00002 -0.00001 145 4YZ 0.00000 -0.00005 -0.00001 -0.00003 0.00005 146 18 N 1S 0.00012 -0.00029 0.00025 -0.00004 0.00000 147 2S -0.00035 0.00067 -0.00058 0.00011 -0.00001 148 2PX -0.00035 0.00054 0.00089 -0.00100 0.00003 149 2PY -0.00044 0.00022 -0.00053 0.00097 0.00031 150 2PZ -0.00079 0.00034 0.00011 0.00029 -0.00036 151 3S -0.00018 -0.00010 -0.00048 -0.00009 -0.00008 152 3PX -0.00028 0.00033 0.00043 -0.00068 0.00000 153 3PY -0.00028 -0.00014 -0.00026 0.00052 0.00019 154 3PZ -0.00042 0.00028 0.00000 0.00015 -0.00021 155 4XX 0.00001 -0.00002 0.00007 -0.00006 0.00000 156 4YY -0.00002 0.00003 -0.00004 0.00007 0.00001 157 4ZZ 0.00002 -0.00001 0.00001 -0.00001 -0.00001 158 4XY -0.00005 0.00001 0.00004 -0.00004 0.00003 159 4XZ -0.00001 0.00000 0.00001 0.00001 -0.00001 160 4YZ -0.00006 0.00002 0.00001 0.00001 -0.00001 46 47 48 49 50 46 6 H 1S 0.21391 47 2S 0.13893 0.10019 48 3PX 0.00213 0.00091 0.00015 49 3PY -0.00320 -0.00142 -0.00003 0.00018 50 3PZ -0.00812 -0.00455 -0.00010 0.00015 0.00039 51 7 H 1S -0.02240 -0.03548 -0.00138 -0.00476 -0.00036 52 2S -0.03338 -0.02920 -0.00145 -0.00239 0.00110 53 3PX -0.00133 -0.00162 0.00009 -0.00007 0.00001 54 3PY 0.00268 0.00030 0.00002 -0.00026 -0.00022 55 3PZ 0.00387 0.00277 0.00005 -0.00004 -0.00011 56 8 H 1S -0.02182 -0.03600 0.00497 -0.00031 -0.00040 57 2S -0.03457 -0.03134 0.00300 0.00063 0.00109 58 3PX -0.00204 0.00030 -0.00023 0.00014 0.00020 59 3PY 0.00224 0.00165 0.00006 0.00007 -0.00008 60 3PZ 0.00397 0.00283 0.00002 -0.00007 -0.00011 61 9 C 1S 0.00318 0.00051 0.00018 -0.00010 -0.00018 62 2S -0.00975 -0.00447 0.00000 0.00019 0.00059 63 2PX -0.01084 -0.00979 0.00089 -0.00012 0.00089 64 2PY -0.00195 0.00317 -0.00059 0.00005 -0.00008 65 2PZ -0.01219 0.00134 -0.00075 0.00044 0.00042 66 3S -0.00413 -0.00269 0.00057 0.00048 0.00044 67 3PX -0.00398 -0.00352 0.00062 0.00004 0.00042 68 3PY -0.01481 -0.00680 -0.00034 0.00006 0.00047 69 3PZ -0.00639 0.00168 -0.00049 0.00019 0.00038 70 4XX -0.00115 -0.00098 0.00003 0.00000 0.00004 71 4YY -0.00010 -0.00010 0.00001 0.00000 0.00000 72 4ZZ 0.00141 0.00109 -0.00004 -0.00001 -0.00008 73 4XY -0.00024 -0.00035 0.00003 -0.00004 0.00005 74 4XZ -0.00062 -0.00141 -0.00006 0.00003 -0.00009 75 4YZ -0.00023 0.00065 -0.00001 0.00003 0.00002 76 10 H 1S 0.00434 -0.00079 -0.00011 -0.00004 -0.00040 77 2S 0.00705 0.00039 -0.00032 -0.00003 -0.00064 78 3PX -0.00009 -0.00025 0.00002 -0.00001 0.00000 79 3PY 0.00001 0.00012 0.00000 0.00000 0.00000 80 3PZ 0.00003 0.00015 -0.00001 0.00001 0.00000 81 11 H 1S -0.00315 0.00697 -0.00065 0.00030 0.00014 82 2S 0.00969 0.01404 -0.00035 0.00013 -0.00032 83 3PX 0.00029 0.00039 0.00000 0.00000 0.00000 84 3PY 0.00005 -0.00007 0.00001 0.00000 -0.00001 85 3PZ 0.00064 0.00024 0.00003 -0.00002 -0.00002 86 12 C 1S -0.00743 -0.00684 0.00009 -0.00012 0.00011 87 2S 0.01707 0.01770 -0.00013 0.00017 -0.00031 88 2PX -0.00358 0.00038 -0.00024 -0.00012 0.00021 89 2PY 0.00565 0.00051 -0.00012 -0.00012 -0.00030 90 2PZ 0.03530 0.05335 0.00019 -0.00031 0.00006 91 3S 0.03814 0.03204 -0.00022 0.00018 -0.00099 92 3PX -0.00502 -0.00113 -0.00028 -0.00016 0.00031 93 3PY 0.00734 0.00182 -0.00016 -0.00013 -0.00045 94 3PZ 0.01650 0.02287 0.00009 -0.00014 0.00004 95 4XX 0.00049 0.00032 0.00004 -0.00002 0.00001 96 4YY 0.00059 0.00024 0.00001 -0.00006 0.00002 97 4ZZ -0.00228 -0.00178 -0.00005 0.00007 -0.00003 98 4XY -0.00030 -0.00016 -0.00002 0.00002 -0.00001 99 4XZ -0.00181 -0.00242 -0.00001 0.00002 0.00000 100 4YZ 0.00256 0.00346 0.00002 -0.00003 0.00001 101 13 H 1S 0.00548 0.00769 -0.00006 -0.00005 0.00004 102 2S -0.00050 0.00101 0.00022 -0.00001 0.00018 103 3PX -0.00037 -0.00049 0.00001 0.00000 0.00000 104 3PY 0.00003 -0.00004 0.00000 0.00000 0.00000 105 3PZ 0.00033 0.00064 0.00002 0.00000 0.00001 106 14 H 1S 0.00481 0.00664 0.00005 0.00002 0.00005 107 2S 0.00000 0.00106 -0.00005 -0.00020 0.00014 108 3PX 0.00008 0.00017 0.00000 0.00000 0.00000 109 3PY 0.00035 0.00042 0.00000 0.00001 0.00000 110 3PZ 0.00037 0.00068 0.00000 -0.00002 0.00001 111 15 H 1S -0.01585 -0.02650 -0.00022 0.00035 -0.00028 112 2S -0.02650 -0.03185 -0.00025 0.00040 0.00007 113 3PX -0.00022 -0.00025 -0.00001 0.00001 0.00000 114 3PY 0.00035 0.00040 0.00001 -0.00001 -0.00001 115 3PZ 0.00028 -0.00007 0.00000 0.00001 -0.00002 116 16 N 1S 0.00763 0.00512 0.00025 -0.00029 0.00054 117 2S -0.01914 -0.01191 -0.00058 0.00072 -0.00073 118 2PX -0.00067 0.00183 -0.00072 0.00069 -0.00124 119 2PY 0.00024 -0.00245 0.00071 -0.00134 0.00188 120 2PZ -0.04388 -0.06339 -0.00123 0.00176 -0.00267 121 3S -0.04405 -0.02390 -0.00132 0.00149 0.00016 122 3PX -0.00557 -0.00152 -0.00028 0.00067 -0.00045 123 3PY 0.00988 0.00372 0.00060 -0.00094 0.00064 124 3PZ -0.02747 -0.03507 -0.00101 0.00135 -0.00136 125 4XX -0.00309 -0.00198 0.00012 0.00007 0.00020 126 4YY -0.00398 -0.00247 -0.00010 -0.00008 0.00019 127 4ZZ 0.00949 0.00566 0.00005 -0.00008 -0.00044 128 4XY 0.00147 0.00097 -0.00005 -0.00003 0.00001 129 4XZ -0.00121 -0.00234 0.00017 0.00004 -0.00007 130 4YZ 0.00182 0.00353 0.00004 0.00014 0.00010 131 17 C 1S 0.00063 -0.00047 0.00011 0.00003 -0.00002 132 2S 0.00026 0.00076 0.00012 0.00003 0.00005 133 2PX -0.00013 0.00008 0.00029 0.00013 0.00026 134 2PY -0.00071 -0.00412 0.00010 -0.00012 0.00007 135 2PZ -0.00322 -0.00531 0.00029 -0.00001 0.00040 136 3S -0.00833 -0.00547 -0.00016 -0.00025 0.00036 137 3PX -0.00765 -0.00310 -0.00003 0.00010 0.00043 138 3PY -0.01245 -0.00712 -0.00001 0.00001 0.00054 139 3PZ -0.00137 -0.00395 0.00022 -0.00008 0.00017 140 4XX -0.00023 -0.00041 0.00001 -0.00002 0.00001 141 4YY 0.00025 0.00032 -0.00001 0.00003 -0.00001 142 4ZZ 0.00068 0.00034 0.00001 -0.00001 -0.00003 143 4XY -0.00035 -0.00037 0.00002 -0.00001 0.00002 144 4XZ -0.00011 -0.00002 -0.00003 -0.00002 -0.00001 145 4YZ -0.00018 0.00044 -0.00004 0.00001 0.00000 146 18 N 1S -0.00016 -0.00027 0.00005 0.00002 -0.00002 147 2S 0.00111 0.00091 -0.00008 -0.00003 0.00001 148 2PX 0.00205 0.00525 0.00008 0.00033 0.00004 149 2PY -0.00109 0.00166 -0.00009 0.00001 -0.00013 150 2PZ -0.00132 -0.00633 0.00051 0.00003 0.00032 151 3S -0.00845 -0.00503 -0.00002 0.00005 0.00052 152 3PX 0.00167 0.00322 0.00007 0.00021 0.00000 153 3PY -0.00314 -0.00068 0.00000 0.00005 0.00006 154 3PZ -0.00004 -0.00291 0.00029 0.00004 0.00015 155 4XX 0.00016 0.00014 0.00001 0.00001 0.00000 156 4YY 0.00006 0.00014 -0.00001 0.00000 -0.00002 157 4ZZ 0.00015 -0.00002 0.00000 0.00000 -0.00001 158 4XY 0.00018 0.00038 0.00001 0.00002 0.00000 159 4XZ -0.00010 -0.00022 0.00001 0.00000 0.00001 160 4YZ -0.00014 -0.00038 0.00003 0.00000 0.00003 51 52 53 54 55 51 7 H 1S 0.21227 52 2S 0.12714 0.08877 53 3PX 0.00246 0.00088 0.00017 54 3PY 0.00863 0.00431 0.00012 0.00047 55 3PZ -0.00118 -0.00100 -0.00002 -0.00001 0.00010 56 8 H 1S -0.02167 -0.03184 0.00488 0.00050 -0.00002 57 2S -0.03439 -0.02732 0.00286 -0.00125 -0.00008 58 3PX -0.00212 0.00016 -0.00024 -0.00025 -0.00001 59 3PY -0.00450 -0.00300 -0.00005 -0.00013 0.00005 60 3PZ 0.00007 -0.00004 -0.00003 0.00003 0.00009 61 9 C 1S 0.00368 0.00091 0.00022 0.00021 -0.00004 62 2S -0.00742 -0.00267 0.00010 -0.00056 0.00012 63 2PX -0.01162 -0.00989 0.00077 -0.00074 0.00050 64 2PY 0.01100 0.00711 0.00049 0.00061 -0.00002 65 2PZ -0.00390 -0.00634 0.00025 -0.00041 0.00009 66 3S -0.02640 -0.01331 0.00040 -0.00110 0.00038 67 3PX -0.00920 -0.00572 0.00040 -0.00051 0.00021 68 3PY 0.01290 0.00979 0.00029 0.00036 -0.00042 69 3PZ -0.00089 -0.00240 0.00007 -0.00030 0.00009 70 4XX -0.00063 -0.00172 0.00009 -0.00003 0.00005 71 4YY 0.00043 0.00110 -0.00007 0.00000 -0.00006 72 4ZZ 0.00069 0.00061 -0.00003 0.00007 -0.00001 73 4XY 0.00110 0.00062 0.00006 -0.00002 0.00005 74 4XZ 0.00012 -0.00031 -0.00006 0.00007 -0.00008 75 4YZ -0.00079 -0.00121 0.00006 -0.00006 0.00003 76 10 H 1S 0.00333 0.00653 -0.00041 0.00046 -0.00031 77 2S 0.00270 0.00493 -0.00072 0.00055 -0.00038 78 3PX -0.00010 -0.00005 0.00001 0.00000 0.00000 79 3PY -0.00005 -0.00004 0.00000 0.00000 0.00000 80 3PZ -0.00003 0.00005 0.00000 0.00000 0.00000 81 11 H 1S -0.00074 -0.00140 0.00017 -0.00014 0.00009 82 2S -0.00267 -0.00336 0.00003 -0.00005 0.00025 83 3PX -0.00023 -0.00023 0.00001 -0.00001 0.00002 84 3PY 0.00002 0.00003 0.00000 0.00001 -0.00001 85 3PZ -0.00003 -0.00008 0.00000 0.00001 0.00001 86 12 C 1S 0.00359 0.00042 0.00000 0.00027 0.00007 87 2S -0.00827 -0.00325 -0.00016 -0.00047 0.00023 88 2PX 0.00502 0.00019 -0.00001 0.00028 0.00023 89 2PY 0.00579 -0.00518 0.00000 0.00060 0.00102 90 2PZ -0.01393 -0.00739 -0.00028 -0.00058 0.00085 91 3S -0.01576 -0.00950 -0.00053 -0.00071 0.00076 92 3PX 0.00814 0.00374 -0.00003 0.00029 0.00008 93 3PY 0.00483 -0.00109 -0.00016 0.00049 0.00041 94 3PZ -0.00509 -0.00165 -0.00012 -0.00032 0.00041 95 4XX -0.00038 -0.00052 0.00002 -0.00001 0.00005 96 4YY 0.00150 0.00180 0.00001 0.00001 0.00000 97 4ZZ -0.00043 -0.00107 -0.00001 0.00006 -0.00009 98 4XY -0.00022 0.00025 -0.00003 -0.00001 -0.00006 99 4XZ 0.00081 0.00066 0.00001 0.00004 -0.00006 100 4YZ -0.00092 -0.00015 -0.00002 -0.00005 0.00009 101 13 H 1S -0.00147 -0.00254 0.00002 -0.00008 0.00033 102 2S -0.00391 -0.00428 0.00022 -0.00016 0.00024 103 3PX 0.00014 0.00007 0.00000 0.00001 -0.00001 104 3PY -0.00004 -0.00018 0.00000 0.00000 0.00002 105 3PZ -0.00032 -0.00021 0.00001 -0.00001 0.00001 106 14 H 1S -0.00334 0.00622 -0.00009 -0.00050 -0.00053 107 2S 0.00622 0.01243 -0.00010 -0.00004 -0.00051 108 3PX -0.00009 -0.00010 0.00001 -0.00001 0.00000 109 3PY -0.00050 -0.00004 -0.00001 -0.00003 -0.00002 110 3PZ 0.00053 0.00051 0.00000 0.00002 0.00000 111 15 H 1S 0.00481 0.00000 0.00008 0.00035 -0.00037 112 2S 0.00664 0.00106 0.00017 0.00042 -0.00068 113 3PX 0.00005 -0.00005 0.00000 0.00000 0.00000 114 3PY 0.00002 -0.00020 0.00000 0.00001 0.00002 115 3PZ -0.00005 -0.00014 0.00000 0.00000 0.00001 116 16 N 1S 0.00702 0.00611 0.00018 -0.00029 0.00049 117 2S -0.01909 -0.01484 -0.00046 0.00019 -0.00089 118 2PX -0.00187 0.00794 -0.00103 0.00073 -0.00140 119 2PY 0.03711 0.05350 0.00077 -0.00071 0.00142 120 2PZ -0.02226 -0.02781 -0.00118 0.00148 -0.00319 121 3S -0.03220 -0.02291 -0.00086 -0.00071 -0.00123 122 3PX -0.01082 0.00053 -0.00060 -0.00004 -0.00085 123 3PY 0.01976 0.02675 0.00059 -0.00025 0.00109 124 3PZ -0.02004 -0.01938 -0.00096 0.00037 -0.00187 125 4XX -0.00320 -0.00182 0.00011 -0.00021 0.00003 126 4YY 0.00722 0.00573 0.00005 0.00016 -0.00011 127 4ZZ -0.00218 -0.00300 -0.00010 0.00013 0.00013 128 4XY 0.00038 0.00138 -0.00012 -0.00004 0.00004 129 4XZ -0.00203 -0.00174 0.00011 0.00001 -0.00007 130 4YZ -0.00585 -0.00220 -0.00007 -0.00035 0.00012 131 17 C 1S 0.00055 0.00106 0.00024 0.00020 0.00001 132 2S -0.00530 -0.00526 -0.00058 -0.00043 -0.00009 133 2PX -0.00583 0.02766 -0.00166 -0.00041 -0.00107 134 2PY 0.00229 -0.00661 0.00047 -0.00012 0.00042 135 2PZ -0.00534 0.01504 -0.00098 -0.00012 -0.00011 136 3S 0.01716 0.01112 -0.00044 0.00017 -0.00044 137 3PX 0.00265 0.01981 -0.00092 -0.00014 -0.00081 138 3PY 0.00571 -0.00089 0.00044 -0.00008 0.00001 139 3PZ -0.00074 0.00999 -0.00054 0.00007 -0.00009 140 4XX 0.00061 -0.00052 0.00008 0.00003 0.00004 141 4YY -0.00115 0.00087 -0.00006 -0.00003 -0.00003 142 4ZZ 0.00001 -0.00021 0.00003 0.00002 0.00002 143 4XY -0.00051 -0.00117 0.00006 -0.00003 0.00005 144 4XZ 0.00116 0.00033 0.00002 0.00005 0.00000 145 4YZ 0.00026 -0.00090 0.00006 -0.00001 0.00002 146 18 N 1S 0.00149 -0.00511 -0.00002 -0.00012 -0.00001 147 2S -0.00379 0.00978 0.00002 0.00022 0.00003 148 2PX -0.00935 0.02128 -0.00191 -0.00046 -0.00118 149 2PY 0.00074 -0.02452 0.00042 -0.00012 0.00039 150 2PZ -0.01000 0.01469 -0.00115 -0.00021 -0.00017 151 3S -0.00372 0.01794 0.00030 0.00016 -0.00007 152 3PX -0.00661 0.01050 -0.00099 -0.00028 -0.00060 153 3PY -0.00028 -0.01306 0.00029 -0.00014 0.00019 154 3PZ -0.00661 0.00720 -0.00064 -0.00016 -0.00009 155 4XX -0.00016 0.00128 -0.00009 -0.00002 -0.00006 156 4YY 0.00013 -0.00274 0.00006 -0.00001 0.00005 157 4ZZ 0.00004 -0.00016 0.00001 0.00000 0.00001 158 4XY -0.00072 0.00092 -0.00012 -0.00004 -0.00007 159 4XZ 0.00001 0.00062 -0.00003 0.00000 -0.00001 160 4YZ -0.00072 0.00100 -0.00008 -0.00002 -0.00001 56 57 58 59 60 56 8 H 1S 0.21360 57 2S 0.13662 0.09658 58 3PX -0.00888 -0.00468 0.00051 59 3PY 0.00076 0.00062 -0.00001 0.00012 60 3PZ -0.00117 -0.00099 0.00002 0.00002 0.00010 61 9 C 1S -0.00752 -0.00665 -0.00001 -0.00013 0.00015 62 2S 0.01794 0.01839 -0.00015 0.00015 -0.00034 63 2PX 0.03481 0.04560 -0.00038 -0.00004 0.00013 64 2PY -0.00734 -0.01216 -0.00001 -0.00017 -0.00022 65 2PZ 0.01215 0.02015 0.00024 -0.00027 0.00015 66 3S 0.03623 0.03145 -0.00078 0.00079 -0.00057 67 3PX 0.02548 0.02546 -0.00049 0.00011 -0.00003 68 3PY 0.00178 -0.00184 -0.00010 -0.00040 -0.00035 69 3PZ 0.00126 0.00741 0.00042 -0.00022 0.00013 70 4XX 0.00100 0.00182 0.00000 -0.00001 0.00000 71 4YY -0.00023 -0.00053 0.00000 -0.00001 0.00000 72 4ZZ -0.00181 -0.00232 0.00001 0.00001 0.00001 73 4XY 0.00090 0.00050 -0.00001 -0.00005 0.00004 74 4XZ -0.00248 -0.00230 0.00002 0.00004 -0.00009 75 4YZ 0.00126 0.00100 0.00000 0.00000 0.00002 76 10 H 1S -0.01397 -0.01955 -0.00002 0.00027 -0.00042 77 2S -0.02353 -0.02407 0.00029 0.00025 -0.00028 78 3PX 0.00055 0.00045 -0.00002 0.00000 -0.00001 79 3PY 0.00015 0.00029 0.00000 0.00000 0.00001 80 3PZ -0.00014 -0.00031 0.00000 0.00001 -0.00001 81 11 H 1S 0.00488 0.00441 0.00011 -0.00008 0.00001 82 2S -0.00110 -0.00256 0.00009 0.00005 0.00032 83 3PX 0.00032 0.00052 0.00000 0.00000 0.00001 84 3PY -0.00027 -0.00038 0.00000 0.00000 0.00000 85 3PZ -0.00014 -0.00005 0.00000 0.00000 0.00002 86 12 C 1S 0.00378 0.00100 -0.00028 0.00011 0.00007 87 2S -0.00855 -0.00419 0.00055 -0.00003 0.00021 88 2PX -0.00796 0.00872 0.00055 -0.00019 -0.00117 89 2PY -0.00283 -0.00136 0.00000 -0.00003 0.00016 90 2PZ -0.01453 -0.00810 0.00067 0.00003 0.00084 91 3S -0.02056 -0.01276 0.00105 0.00024 0.00074 92 3PX -0.00850 0.00157 0.00045 -0.00030 -0.00053 93 3PY -0.00556 -0.00389 0.00006 0.00003 0.00008 94 3PZ -0.00538 -0.00239 0.00035 -0.00002 0.00042 95 4XX 0.00096 0.00174 0.00000 0.00001 -0.00003 96 4YY -0.00012 -0.00049 0.00000 -0.00003 0.00008 97 4ZZ -0.00047 -0.00121 -0.00005 0.00003 -0.00008 98 4XY -0.00088 -0.00072 0.00003 0.00001 -0.00003 99 4XZ 0.00073 0.00017 -0.00005 0.00000 -0.00006 100 4YZ -0.00121 -0.00064 0.00006 0.00000 0.00008 101 13 H 1S -0.00400 0.00800 0.00046 -0.00010 -0.00060 102 2S 0.00800 0.01417 -0.00002 0.00004 -0.00051 103 3PX 0.00046 -0.00002 -0.00003 0.00001 0.00002 104 3PY -0.00010 0.00004 0.00001 0.00000 0.00000 105 3PZ 0.00060 0.00051 -0.00002 0.00000 0.00000 106 14 H 1S -0.00147 -0.00391 0.00014 -0.00004 0.00032 107 2S -0.00254 -0.00428 0.00007 -0.00018 0.00021 108 3PX 0.00002 0.00022 0.00000 0.00000 -0.00001 109 3PY -0.00008 -0.00016 0.00001 0.00000 0.00001 110 3PZ -0.00033 -0.00024 0.00001 -0.00002 0.00001 111 15 H 1S 0.00548 -0.00050 -0.00037 0.00003 -0.00033 112 2S 0.00769 0.00101 -0.00049 -0.00004 -0.00064 113 3PX -0.00006 0.00022 0.00001 0.00000 -0.00002 114 3PY -0.00005 -0.00001 0.00000 0.00000 0.00000 115 3PZ -0.00004 -0.00018 0.00000 0.00000 0.00001 116 16 N 1S 0.00813 0.00612 0.00021 -0.00030 0.00054 117 2S -0.02074 -0.01446 -0.00003 0.00056 -0.00099 118 2PX -0.03186 -0.04822 -0.00030 0.00055 -0.00091 119 2PY 0.01257 0.01650 0.00060 -0.00132 0.00167 120 2PZ -0.02117 -0.02731 -0.00113 0.00164 -0.00324 121 3S -0.04433 -0.02669 0.00127 0.00055 -0.00141 122 3PX -0.01039 -0.02030 -0.00025 0.00052 -0.00073 123 3PY 0.01095 0.01013 0.00003 -0.00066 0.00112 124 3PZ -0.02262 -0.02108 0.00000 0.00103 -0.00191 125 4XX 0.00647 0.00632 -0.00009 0.00005 -0.00008 126 4YY -0.00207 -0.00198 0.00007 -0.00021 0.00000 127 4ZZ -0.00194 -0.00304 -0.00009 0.00014 0.00014 128 4XY -0.00377 -0.00195 0.00018 0.00001 0.00008 129 4XZ 0.00637 0.00322 -0.00032 0.00009 -0.00008 130 4YZ -0.00020 0.00097 0.00017 0.00008 0.00011 131 17 C 1S -0.00088 -0.00001 -0.00017 -0.00001 -0.00001 132 2S 0.00406 0.00280 0.00012 0.00014 0.00004 133 2PX 0.00624 0.01177 -0.00003 0.00027 -0.00006 134 2PY -0.00017 -0.00218 -0.00008 -0.00013 0.00008 135 2PZ 0.00513 0.01405 -0.00011 0.00008 0.00004 136 3S -0.00593 -0.00611 0.00026 -0.00048 0.00008 137 3PX 0.00153 0.00426 0.00013 -0.00007 -0.00013 138 3PY 0.00747 0.00439 -0.00005 -0.00036 -0.00010 139 3PZ 0.00262 0.00659 -0.00015 0.00003 -0.00001 140 4XX 0.00040 0.00050 -0.00002 -0.00002 0.00000 141 4YY 0.00016 0.00007 0.00000 0.00003 -0.00002 142 4ZZ -0.00019 -0.00025 -0.00002 0.00001 0.00001 143 4XY 0.00107 0.00110 -0.00001 0.00000 0.00000 144 4XZ -0.00059 -0.00048 0.00001 -0.00003 0.00000 145 4YZ 0.00037 0.00017 0.00001 -0.00002 0.00001 146 18 N 1S -0.00061 -0.00044 -0.00001 0.00004 0.00000 147 2S 0.00075 0.00061 0.00001 -0.00005 0.00001 148 2PX 0.00128 0.00498 0.00015 0.00044 -0.00012 149 2PY 0.00088 -0.00179 0.00014 0.00003 0.00000 150 2PZ 0.00488 0.01249 -0.00021 0.00027 -0.00003 151 3S 0.00997 0.00839 -0.00016 -0.00026 -0.00014 152 3PX 0.00211 0.00334 0.00002 0.00027 -0.00008 153 3PY 0.00349 0.00181 0.00002 -0.00001 -0.00004 154 3PZ 0.00206 0.00617 -0.00009 0.00018 -0.00001 155 4XX -0.00005 0.00024 0.00000 0.00002 0.00000 156 4YY -0.00025 -0.00053 0.00002 0.00000 0.00000 157 4ZZ -0.00021 -0.00013 0.00000 0.00000 0.00000 158 4XY 0.00037 0.00057 0.00001 0.00003 -0.00001 159 4XZ 0.00003 0.00032 0.00000 0.00000 0.00000 160 4YZ 0.00041 0.00101 -0.00001 0.00002 0.00000 61 62 63 64 65 61 9 C 1S 2.05186 62 2S -0.05689 0.31762 63 2PX 0.01217 -0.01878 0.31717 64 2PY -0.01245 0.01942 -0.01256 0.40348 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.45687 66 3S -0.19710 0.29475 -0.06811 0.02742 0.00000 67 3PX 0.00099 -0.00131 0.09569 0.00527 0.00000 68 3PY 0.00294 0.00986 -0.00569 0.17098 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.21934 70 4XX -0.01394 -0.00767 0.02322 -0.00254 0.00000 71 4YY -0.01372 -0.00745 -0.00887 -0.01569 0.00000 72 4ZZ -0.01357 -0.00763 -0.00928 0.01642 0.00000 73 4XY -0.00023 0.00048 -0.00492 -0.01044 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01053 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.01649 76 10 H 1S -0.05843 0.11515 -0.07015 0.13688 -0.22741 77 2S -0.00966 0.02792 -0.04774 0.08827 -0.15194 78 3PX -0.00138 0.00273 0.00293 0.00261 -0.00490 79 3PY 0.00251 -0.00504 0.00196 0.00244 0.00647 80 3PZ -0.00484 0.00879 -0.00346 0.00656 -0.00268 81 11 H 1S -0.05843 0.11515 -0.07015 0.13688 0.22741 82 2S -0.00966 0.02792 -0.04774 0.08827 0.15194 83 3PX -0.00138 0.00273 0.00293 0.00261 0.00490 84 3PY 0.00251 -0.00504 0.00196 0.00244 -0.00647 85 3PZ 0.00484 -0.00879 0.00346 -0.00656 -0.00268 86 12 C 1S -0.00318 0.00556 0.00835 -0.00348 -0.00755 87 2S 0.00456 -0.01257 -0.01893 0.00888 0.01731 88 2PX -0.01106 0.02761 0.03937 -0.01122 -0.02041 89 2PY 0.00167 -0.00700 -0.01696 -0.01131 0.01630 90 2PZ 0.00325 -0.00680 -0.03194 0.01450 0.00333 91 3S 0.01167 -0.01720 -0.02780 0.01720 0.04359 92 3PX -0.01117 0.01843 0.02664 -0.00577 -0.01115 93 3PY 0.00060 -0.00132 -0.00674 -0.00618 0.01837 94 3PZ 0.00018 0.00096 -0.01387 0.01476 0.00492 95 4XX -0.00185 0.00393 0.00839 -0.00193 -0.00377 96 4YY 0.00003 -0.00075 -0.00197 0.00046 0.00103 97 4ZZ 0.00042 -0.00167 -0.00422 0.00110 0.00109 98 4XY 0.00016 -0.00040 -0.00274 0.00001 0.00059 99 4XZ 0.00021 -0.00063 -0.00461 0.00069 0.00028 100 4YZ 0.00040 -0.00082 -0.00205 0.00001 0.00022 101 13 H 1S -0.00752 0.01794 0.03481 -0.00734 -0.01215 102 2S -0.00665 0.01839 0.04560 -0.01216 -0.02015 103 3PX -0.00001 -0.00015 -0.00038 -0.00001 -0.00024 104 3PY -0.00013 0.00015 -0.00004 -0.00017 0.00027 105 3PZ -0.00015 0.00034 -0.00013 0.00022 0.00015 106 14 H 1S 0.00368 -0.00742 -0.01162 0.01100 0.00390 107 2S 0.00091 -0.00267 -0.00989 0.00711 0.00634 108 3PX 0.00022 0.00010 0.00077 0.00049 -0.00025 109 3PY 0.00021 -0.00056 -0.00074 0.00061 0.00041 110 3PZ 0.00004 -0.00012 -0.00050 0.00002 0.00009 111 15 H 1S 0.00318 -0.00975 -0.01084 -0.00195 0.01219 112 2S 0.00051 -0.00447 -0.00979 0.00317 -0.00134 113 3PX 0.00018 0.00000 0.00089 -0.00059 0.00075 114 3PY -0.00010 0.00019 -0.00012 0.00005 -0.00044 115 3PZ 0.00018 -0.00059 -0.00089 0.00008 0.00042 116 16 N 1S 0.00625 -0.01106 -0.04887 0.00462 0.00000 117 2S -0.00988 0.01557 0.10562 -0.00838 0.00000 118 2PX 0.05854 -0.12139 -0.34069 0.02333 0.00000 119 2PY 0.00079 0.00230 0.00624 0.00256 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00085 121 3S 0.00923 -0.01364 0.13827 -0.03127 0.00000 122 3PX 0.02062 -0.04927 -0.19992 0.02395 0.00000 123 3PY 0.00180 0.00034 0.00126 0.01192 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00998 125 4XX -0.00704 0.01279 0.00903 0.00035 0.00000 126 4YY 0.00262 -0.00525 -0.00739 -0.00008 0.00000 127 4ZZ 0.00232 -0.00534 -0.00771 0.00218 0.00000 128 4XY 0.00079 -0.00128 0.00022 -0.01106 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01319 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00222 131 17 C 1S 0.01600 -0.03555 0.03154 0.08618 0.00000 132 2S -0.03342 0.06726 -0.06237 -0.18098 0.00000 133 2PX -0.02541 0.05110 0.00783 -0.12101 0.00000 134 2PY -0.05494 0.10865 -0.11113 -0.24676 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.04269 136 3S 0.00956 0.00754 -0.05779 -0.16877 0.00000 137 3PX 0.00550 0.00269 0.01129 -0.01131 0.00000 138 3PY 0.01420 0.00106 -0.00736 -0.01499 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01009 140 4XX 0.00069 -0.00228 0.00606 -0.00082 0.00000 141 4YY -0.00712 0.01138 -0.00647 0.00038 0.00000 142 4ZZ 0.00144 -0.00356 0.00164 0.00640 0.00000 143 4XY -0.00339 0.00609 0.00271 -0.00895 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00478 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.01493 146 18 N 1S -0.00188 0.00299 -0.00495 -0.01341 0.00000 147 2S 0.00431 -0.00779 0.00962 0.02544 0.00000 148 2PX 0.00376 -0.00714 0.01805 0.04887 0.00000 149 2PY 0.02358 -0.04525 0.03124 0.08279 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 -0.04527 151 3S 0.00243 0.01394 0.01293 0.03251 0.00000 152 3PX -0.00008 0.00101 0.00451 0.03218 0.00000 153 3PY 0.01010 -0.01606 0.01960 0.04346 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03203 155 4XX -0.00080 0.00107 0.00011 -0.00265 0.00000 156 4YY 0.00192 -0.00386 0.00019 0.00287 0.00000 157 4ZZ -0.00101 0.00143 -0.00151 -0.00402 0.00000 158 4XY 0.00101 -0.00182 0.00275 0.00333 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00013 160 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 66 67 68 69 70 66 3S 0.39735 67 3PX -0.01954 0.03752 68 3PY -0.02496 0.00929 0.09286 69 3PZ 0.00000 0.00000 0.00000 0.10675 70 4XX -0.01237 0.00534 -0.00170 0.00000 0.00271 71 4YY -0.00738 -0.00175 -0.00450 0.00000 -0.00072 72 4ZZ -0.00329 -0.00221 0.00679 0.00000 -0.00065 73 4XY -0.00189 -0.00175 -0.00392 0.00000 0.00005 74 4XZ 0.00000 0.00000 0.00000 -0.00528 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00833 0.00000 76 10 H 1S 0.12275 -0.01600 0.05911 -0.11022 -0.00813 77 2S 0.03404 -0.01234 0.03767 -0.07422 -0.00493 78 3PX 0.00212 0.00100 0.00111 -0.00236 0.00014 79 3PY -0.00504 0.00068 0.00111 0.00308 0.00019 80 3PZ 0.00897 -0.00084 0.00279 -0.00128 -0.00041 81 11 H 1S 0.12275 -0.01600 0.05911 0.11022 -0.00813 82 2S 0.03404 -0.01234 0.03767 0.07422 -0.00493 83 3PX 0.00212 0.00100 0.00111 0.00236 0.00014 84 3PY -0.00504 0.00068 0.00111 -0.00308 0.00019 85 3PZ -0.00897 0.00084 -0.00279 -0.00128 0.00041 86 12 C 1S 0.00824 0.00392 -0.00216 -0.01003 0.00013 87 2S -0.00774 -0.00615 0.00164 0.01511 -0.00078 88 2PX 0.05683 0.03499 0.00447 -0.00645 0.00045 89 2PY 0.01694 -0.00311 -0.02196 0.01315 -0.00078 90 2PZ -0.00935 -0.01670 0.01929 0.00614 -0.00005 91 3S -0.01022 -0.00497 0.00379 0.02532 -0.00203 92 3PX 0.02577 0.01668 0.00246 -0.00333 0.00134 93 3PY 0.01423 0.00181 -0.01039 0.01118 -0.00163 94 3PZ 0.00079 -0.00329 0.01320 0.00386 -0.00110 95 4XX 0.00434 0.00395 -0.00036 -0.00182 0.00037 96 4YY -0.00264 -0.00125 0.00049 0.00029 -0.00007 97 4ZZ -0.00185 -0.00250 0.00002 0.00038 -0.00002 98 4XY -0.00006 -0.00059 0.00070 0.00008 -0.00031 99 4XZ 0.00120 -0.00058 0.00007 -0.00009 -0.00050 100 4YZ -0.00151 -0.00147 0.00037 0.00052 0.00015 101 13 H 1S 0.03623 0.02548 0.00178 -0.00126 0.00100 102 2S 0.03145 0.02546 -0.00184 -0.00741 0.00182 103 3PX -0.00078 -0.00049 -0.00010 -0.00042 0.00000 104 3PY 0.00079 0.00011 -0.00040 0.00022 -0.00001 105 3PZ 0.00057 0.00003 0.00035 0.00013 0.00000 106 14 H 1S -0.02640 -0.00920 0.01290 0.00089 -0.00063 107 2S -0.01331 -0.00572 0.00979 0.00240 -0.00172 108 3PX 0.00040 0.00040 0.00029 -0.00007 0.00009 109 3PY -0.00110 -0.00051 0.00036 0.00030 -0.00003 110 3PZ -0.00038 -0.00021 0.00042 0.00009 -0.00005 111 15 H 1S -0.00413 -0.00398 -0.01481 0.00639 -0.00115 112 2S -0.00269 -0.00352 -0.00680 -0.00168 -0.00098 113 3PX 0.00057 0.00062 -0.00034 0.00049 0.00003 114 3PY 0.00048 0.00004 0.00006 -0.00019 0.00000 115 3PZ -0.00044 -0.00042 -0.00047 0.00038 -0.00004 116 16 N 1S 0.02532 0.00099 0.00162 0.00000 -0.00769 117 2S -0.05863 -0.00195 -0.00398 0.00000 0.01775 118 2PX -0.06274 -0.10745 0.01458 0.00000 -0.02228 119 2PY -0.03390 0.00661 0.00632 0.00000 0.00154 120 2PZ 0.00000 0.00000 0.00000 -0.01412 0.00000 121 3S -0.11299 -0.00519 -0.01370 0.00000 0.02526 122 3PX -0.00768 -0.05989 0.01292 0.00000 -0.01424 123 3PY -0.02327 0.00323 0.00746 0.00000 0.00148 124 3PZ 0.00000 0.00000 0.00000 -0.00306 0.00000 125 4XX 0.01507 0.00463 0.00006 0.00000 0.00011 126 4YY -0.00710 -0.00227 0.00158 0.00000 -0.00053 127 4ZZ -0.00247 -0.00222 -0.00042 0.00000 -0.00059 128 4XY -0.00084 -0.00039 -0.00548 0.00000 -0.00002 129 4XZ 0.00000 0.00000 0.00000 -0.00698 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00103 0.00000 131 17 C 1S 0.05388 -0.00618 -0.00447 0.00000 0.00133 132 2S -0.05690 0.00174 -0.01928 0.00000 -0.00398 133 2PX 0.09135 0.01274 -0.04659 0.00000 -0.01289 134 2PY 0.20207 -0.06388 -0.15396 0.00000 -0.00448 135 2PZ 0.00000 0.00000 0.00000 0.01014 0.00000 136 3S -0.08191 -0.00780 -0.02807 0.00000 -0.00358 137 3PX -0.03111 0.01992 0.02401 0.00000 -0.00614 138 3PY -0.07523 0.00706 0.02385 0.00000 0.00250 139 3PZ 0.00000 0.00000 0.00000 -0.01079 0.00000 140 4XX 0.00249 0.00009 -0.00356 0.00000 0.00079 141 4YY 0.01495 -0.00165 -0.00063 0.00000 -0.00103 142 4ZZ 0.00321 -0.00074 -0.00041 0.00000 0.00015 143 4XY 0.00344 0.00036 -0.00401 0.00000 0.00061 144 4XZ 0.00000 0.00000 0.00000 0.00247 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00772 0.00000 146 18 N 1S 0.01231 -0.00540 -0.00884 0.00000 -0.00017 147 2S -0.02420 0.00979 0.01491 0.00000 0.00098 148 2PX -0.06852 0.03977 0.07505 0.00000 -0.01152 149 2PY -0.22298 0.03426 0.10623 0.00000 0.00927 150 2PZ 0.00000 0.00000 0.00000 -0.03344 0.00000 151 3S 0.00948 0.01092 0.01217 0.00000 0.00034 152 3PX -0.02692 0.01947 0.04083 0.00000 -0.00665 153 3PY -0.10796 0.01899 0.05518 0.00000 0.00490 154 3PZ 0.00000 0.00000 0.00000 -0.02166 0.00000 155 4XX 0.00471 0.00033 -0.00138 0.00000 -0.00071 156 4YY -0.01606 0.00114 0.00566 0.00000 0.00084 157 4ZZ 0.00773 -0.00185 -0.00454 0.00000 -0.00013 158 4XY -0.00992 0.00375 0.00664 0.00000 -0.00052 159 4XZ 0.00000 0.00000 0.00000 -0.00041 0.00000 160 4YZ 0.00000 0.00000 0.00000 -0.00082 0.00000 71 72 73 74 75 71 4YY 0.00160 72 4ZZ 0.00001 0.00133 73 4XY 0.00044 -0.00045 0.00105 74 4XZ 0.00000 0.00000 0.00000 0.00071 75 4YZ 0.00000 0.00000 0.00000 -0.00036 0.00123 76 10 H 1S -0.00514 0.00491 -0.00304 0.00569 -0.00942 77 2S -0.00217 0.00457 -0.00265 0.00425 -0.00752 78 3PX -0.00024 -0.00004 -0.00013 0.00011 -0.00022 79 3PY -0.00003 0.00018 -0.00013 -0.00017 0.00017 80 3PZ -0.00033 0.00014 -0.00011 0.00006 -0.00009 81 11 H 1S -0.00514 0.00491 -0.00304 -0.00569 0.00942 82 2S -0.00217 0.00457 -0.00265 -0.00425 0.00752 83 3PX -0.00024 -0.00004 -0.00013 -0.00011 0.00022 84 3PY -0.00003 0.00018 -0.00013 0.00017 -0.00017 85 3PZ 0.00033 -0.00014 0.00011 0.00006 -0.00009 86 12 C 1S -0.00032 -0.00100 0.00037 0.00104 -0.00061 87 2S 0.00011 0.00166 -0.00092 -0.00247 0.00127 88 2PX 0.00035 -0.00267 0.00229 0.00535 -0.00261 89 2PY 0.00025 0.00111 -0.00231 -0.00335 0.00076 90 2PZ 0.00057 0.00095 -0.00321 -0.00598 0.00151 91 3S -0.00001 0.00238 0.00058 -0.00154 0.00223 92 3PX -0.00041 -0.00177 0.00079 0.00193 -0.00181 93 3PY 0.00062 0.00075 -0.00160 -0.00080 0.00115 94 3PZ 0.00029 0.00077 -0.00087 -0.00188 0.00080 95 4XX -0.00016 -0.00042 0.00006 0.00033 -0.00020 96 4YY 0.00009 0.00004 0.00034 -0.00008 0.00005 97 4ZZ 0.00000 0.00022 -0.00038 -0.00012 0.00005 98 4XY 0.00019 0.00009 0.00010 0.00021 0.00000 99 4XZ 0.00020 0.00021 0.00026 0.00033 -0.00009 100 4YZ 0.00003 0.00000 0.00000 -0.00045 0.00011 101 13 H 1S -0.00023 -0.00181 0.00090 0.00248 -0.00126 102 2S -0.00053 -0.00232 0.00050 0.00230 -0.00100 103 3PX 0.00000 0.00001 -0.00001 -0.00002 0.00000 104 3PY -0.00001 0.00001 -0.00005 -0.00004 0.00000 105 3PZ 0.00000 -0.00001 -0.00004 -0.00009 0.00002 106 14 H 1S 0.00043 0.00069 0.00110 -0.00012 0.00079 107 2S 0.00110 0.00061 0.00062 0.00031 0.00121 108 3PX -0.00007 -0.00003 0.00006 0.00006 -0.00006 109 3PY 0.00000 0.00007 -0.00002 -0.00007 0.00006 110 3PZ 0.00006 0.00001 -0.00005 -0.00008 0.00003 111 15 H 1S -0.00010 0.00141 -0.00024 0.00062 0.00023 112 2S -0.00010 0.00109 -0.00035 0.00141 -0.00065 113 3PX 0.00001 -0.00004 0.00003 0.00006 0.00001 114 3PY 0.00000 -0.00001 -0.00004 -0.00003 -0.00003 115 3PZ 0.00000 0.00008 -0.00005 -0.00009 0.00002 116 16 N 1S 0.00290 0.00292 0.00038 0.00000 0.00000 117 2S -0.00615 -0.00607 -0.00081 0.00000 0.00000 118 2PX 0.01352 0.01408 0.00297 0.00000 0.00000 119 2PY 0.00153 -0.00216 0.01484 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.01491 -0.00298 121 3S -0.00758 -0.00845 0.00051 0.00000 0.00000 122 3PX 0.00749 0.00833 0.00104 0.00000 0.00000 123 3PY 0.00012 -0.00089 0.00907 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00886 -0.00050 125 4XX -0.00046 -0.00051 -0.00016 0.00000 0.00000 126 4YY 0.00053 0.00028 0.00046 0.00000 0.00000 127 4ZZ 0.00017 0.00059 -0.00029 0.00000 0.00000 128 4XY 0.00048 -0.00038 0.00035 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00042 -0.00048 130 4YZ 0.00000 0.00000 0.00000 -0.00044 0.00029 131 17 C 1S -0.00790 0.00313 -0.00491 0.00000 0.00000 132 2S 0.01265 -0.00776 0.00922 0.00000 0.00000 133 2PX 0.01107 -0.00326 -0.00525 0.00000 0.00000 134 2PY 0.00356 -0.01102 0.01096 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 -0.00416 -0.01295 136 3S 0.01273 -0.00597 0.00848 0.00000 0.00000 137 3PX 0.00663 0.00071 -0.00330 0.00000 0.00000 138 3PY 0.00188 -0.00162 0.00464 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 -0.00153 -0.00865 140 4XX -0.00058 -0.00022 0.00000 0.00000 0.00000 141 4YY 0.00005 0.00003 -0.00021 0.00000 0.00000 142 4ZZ -0.00049 0.00033 -0.00032 0.00000 0.00000 143 4XY -0.00019 -0.00072 0.00052 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00037 145 4YZ 0.00000 0.00000 0.00000 -0.00022 0.00127 146 18 N 1S 0.00186 -0.00043 0.00111 0.00000 0.00000 147 2S -0.00223 0.00114 -0.00162 0.00000 0.00000 148 2PX 0.01042 0.00490 -0.00844 0.00000 0.00000 149 2PY 0.00084 0.00194 0.00424 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 -0.00225 -0.01745 151 3S -0.00410 0.00069 -0.00201 0.00000 0.00000 152 3PX 0.00520 0.00289 -0.00459 0.00000 0.00000 153 3PY 0.00013 0.00069 0.00227 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 -0.00099 -0.00956 155 4XX 0.00048 0.00004 -0.00040 0.00000 0.00000 156 4YY 0.00005 0.00001 0.00061 0.00000 0.00000 157 4ZZ -0.00007 -0.00016 0.00005 0.00000 0.00000 158 4XY 0.00077 0.00029 -0.00046 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 -0.00010 -0.00049 160 4YZ 0.00000 0.00000 0.00000 -0.00024 -0.00110 76 77 78 79 80 76 10 H 1S 0.21273 77 2S 0.12851 0.08902 78 3PX 0.00375 0.00217 0.00013 79 3PY -0.00437 -0.00203 -0.00007 0.00021 80 3PZ 0.00702 0.00332 0.00011 -0.00015 0.00038 81 11 H 1S -0.01936 -0.03227 -0.00129 0.00187 0.00439 82 2S -0.03227 -0.02840 -0.00139 0.00194 0.00161 83 3PX -0.00129 -0.00139 0.00001 0.00006 0.00006 84 3PY 0.00187 0.00194 0.00006 0.00001 -0.00008 85 3PZ -0.00439 -0.00161 -0.00006 0.00008 -0.00035 86 12 C 1S 0.00341 -0.00017 0.00006 0.00003 0.00026 87 2S -0.00728 -0.00178 -0.00030 0.00026 -0.00025 88 2PX 0.01222 0.00194 0.00030 -0.00043 0.00042 89 2PY -0.01009 0.00097 -0.00010 0.00029 -0.00041 90 2PZ -0.00173 -0.01228 -0.00098 0.00040 0.00085 91 3S -0.01784 -0.00841 -0.00074 0.00060 -0.00038 92 3PX 0.00704 0.00180 0.00033 -0.00020 0.00030 93 3PY -0.00868 -0.00185 -0.00014 0.00023 -0.00025 94 3PZ 0.00185 -0.00427 -0.00037 0.00020 0.00052 95 4XX 0.00112 -0.00019 0.00012 -0.00007 0.00003 96 4YY -0.00064 -0.00059 -0.00003 0.00001 -0.00001 97 4ZZ 0.00035 0.00109 -0.00004 0.00003 0.00002 98 4XY 0.00029 0.00020 -0.00005 0.00000 0.00001 99 4XZ 0.00116 0.00136 -0.00003 -0.00001 0.00001 100 4YZ -0.00075 -0.00113 -0.00007 0.00001 0.00002 101 13 H 1S 0.00488 -0.00110 0.00032 -0.00027 0.00014 102 2S 0.00441 -0.00256 0.00052 -0.00038 0.00005 103 3PX 0.00011 0.00009 0.00000 0.00000 0.00000 104 3PY -0.00008 0.00005 0.00000 0.00000 0.00000 105 3PZ -0.00001 -0.00032 -0.00001 0.00000 0.00002 106 14 H 1S -0.00074 -0.00267 -0.00023 0.00002 0.00003 107 2S -0.00140 -0.00336 -0.00023 0.00003 0.00008 108 3PX 0.00017 0.00003 0.00001 0.00000 0.00000 109 3PY -0.00014 -0.00005 -0.00001 0.00001 -0.00001 110 3PZ -0.00009 -0.00025 -0.00002 0.00001 0.00001 111 15 H 1S -0.00315 0.00969 0.00029 0.00005 -0.00064 112 2S 0.00697 0.01404 0.00039 -0.00007 -0.00024 113 3PX -0.00065 -0.00035 0.00000 0.00001 -0.00003 114 3PY 0.00030 0.00013 0.00000 0.00000 0.00002 115 3PZ -0.00014 0.00032 0.00000 0.00001 -0.00002 116 16 N 1S 0.00773 0.00532 -0.00061 0.00011 0.00004 117 2S -0.01894 -0.01203 0.00098 -0.00004 -0.00028 118 2PX 0.03366 0.04737 -0.00440 0.00035 0.00017 119 2PY -0.01397 -0.02129 -0.00016 -0.00036 -0.00040 120 2PZ 0.02156 0.03459 0.00018 -0.00029 -0.00005 121 3S -0.04506 -0.02570 0.00073 0.00027 -0.00155 122 3PX 0.03111 0.03155 -0.00234 -0.00004 0.00084 123 3PY -0.00556 -0.01072 -0.00007 -0.00019 -0.00010 124 3PZ 0.00657 0.01478 -0.00010 -0.00015 -0.00007 125 4XX 0.00271 -0.00088 0.00020 -0.00015 0.00026 126 4YY -0.00077 -0.00002 -0.00013 0.00005 -0.00009 127 4ZZ 0.00086 0.00231 -0.00008 0.00006 -0.00005 128 4XY -0.00395 -0.00233 -0.00008 -0.00006 -0.00021 129 4XZ 0.00675 0.00451 0.00016 -0.00019 0.00007 130 4YZ -0.00189 -0.00232 -0.00007 0.00002 0.00000 131 17 C 1S 0.00880 0.01201 0.00061 0.00115 0.00023 132 2S -0.02281 -0.02568 -0.00119 -0.00254 -0.00040 133 2PX -0.00816 -0.00461 0.00010 -0.00102 -0.00058 134 2PY -0.02834 -0.03872 -0.00185 -0.00459 0.00033 135 2PZ 0.00369 0.02634 0.00045 0.00207 -0.00044 136 3S -0.04052 -0.02733 -0.00160 -0.00158 -0.00186 137 3PX 0.00326 0.00619 0.00024 0.00040 -0.00029 138 3PY -0.00717 -0.00828 -0.00026 -0.00015 -0.00019 139 3PZ 0.01932 0.02662 0.00063 0.00069 -0.00005 140 4XX -0.00260 -0.00168 0.00003 0.00003 -0.00012 141 4YY 0.00564 0.00223 0.00005 -0.00019 0.00036 142 4ZZ 0.00047 0.00092 0.00003 0.00009 -0.00001 143 4XY -0.00187 -0.00268 0.00001 -0.00016 0.00001 144 4XZ -0.00271 -0.00210 -0.00007 0.00005 -0.00003 145 4YZ -0.00873 -0.00707 -0.00021 0.00014 -0.00008 146 18 N 1S -0.00212 -0.00047 -0.00010 -0.00036 -0.00003 147 2S 0.00369 0.00099 0.00019 0.00073 0.00003 148 2PX 0.02611 0.02854 0.00078 0.00134 0.00022 149 2PY 0.00044 0.00453 0.00028 0.00131 -0.00029 150 2PZ 0.04999 0.05953 0.00147 0.00095 0.00006 151 3S 0.01171 0.00085 0.00045 0.00061 0.00065 152 3PX 0.01837 0.01740 0.00045 0.00065 0.00038 153 3PY 0.00202 0.00206 0.00025 0.00058 0.00002 154 3PZ 0.03058 0.03433 0.00087 0.00039 0.00008 155 4XX 0.00029 0.00059 0.00001 -0.00001 -0.00001 156 4YY -0.00112 -0.00047 -0.00003 0.00005 -0.00006 157 4ZZ -0.00058 -0.00055 -0.00003 -0.00008 0.00000 158 4XY 0.00094 0.00149 0.00005 0.00012 -0.00004 159 4XZ 0.00090 0.00140 0.00003 0.00005 -0.00001 160 4YZ 0.00192 0.00310 0.00007 0.00011 -0.00001 81 82 83 84 85 81 11 H 1S 0.21273 82 2S 0.12851 0.08902 83 3PX 0.00375 0.00217 0.00013 84 3PY -0.00437 -0.00203 -0.00007 0.00021 85 3PZ -0.00702 -0.00332 -0.00011 0.00015 0.00038 86 12 C 1S -0.00625 -0.00543 -0.00009 -0.00002 -0.00004 87 2S 0.01466 0.01464 0.00023 -0.00007 -0.00008 88 2PX -0.02277 -0.03955 0.00051 0.00016 0.00011 89 2PY 0.01485 0.02106 0.00003 -0.00013 -0.00015 90 2PZ 0.02143 0.02508 -0.00004 -0.00011 -0.00033 91 3S 0.02723 0.02246 0.00057 -0.00031 -0.00017 92 3PX -0.01160 -0.02034 0.00029 -0.00004 -0.00005 93 3PY 0.01315 0.01382 0.00023 -0.00012 -0.00012 94 3PZ 0.01361 0.01153 0.00015 -0.00005 -0.00033 95 4XX -0.00323 -0.00372 0.00008 0.00004 0.00004 96 4YY 0.00048 0.00041 -0.00004 -0.00004 0.00000 97 4ZZ 0.00171 0.00229 -0.00005 0.00000 -0.00005 98 4XY 0.00029 -0.00023 -0.00003 -0.00001 -0.00001 99 4XZ 0.00032 -0.00041 -0.00005 -0.00001 -0.00003 100 4YZ 0.00089 0.00142 -0.00002 -0.00002 0.00000 101 13 H 1S -0.01397 -0.02353 0.00055 0.00015 0.00014 102 2S -0.01955 -0.02407 0.00045 0.00029 0.00031 103 3PX -0.00002 0.00029 -0.00002 0.00000 0.00000 104 3PY 0.00027 0.00025 0.00000 0.00000 -0.00001 105 3PZ 0.00042 0.00028 0.00001 -0.00001 -0.00001 106 14 H 1S 0.00333 0.00270 -0.00010 -0.00005 0.00003 107 2S 0.00653 0.00493 -0.00005 -0.00004 -0.00005 108 3PX -0.00041 -0.00072 0.00001 0.00000 0.00000 109 3PY 0.00046 0.00055 0.00000 0.00000 0.00000 110 3PZ 0.00031 0.00038 0.00000 0.00000 0.00000 111 15 H 1S 0.00434 0.00705 -0.00009 0.00001 -0.00003 112 2S -0.00079 0.00039 -0.00025 0.00012 -0.00015 113 3PX -0.00011 -0.00032 0.00002 0.00000 0.00001 114 3PY -0.00004 -0.00003 -0.00001 0.00000 -0.00001 115 3PZ 0.00040 0.00064 0.00000 0.00000 0.00000 116 16 N 1S 0.00773 0.00532 -0.00061 0.00011 -0.00004 117 2S -0.01894 -0.01203 0.00098 -0.00004 0.00028 118 2PX 0.03366 0.04737 -0.00440 0.00035 -0.00017 119 2PY -0.01397 -0.02129 -0.00016 -0.00036 0.00040 120 2PZ -0.02156 -0.03459 -0.00018 0.00029 -0.00005 121 3S -0.04506 -0.02570 0.00073 0.00027 0.00155 122 3PX 0.03111 0.03155 -0.00234 -0.00004 -0.00084 123 3PY -0.00556 -0.01072 -0.00007 -0.00019 0.00010 124 3PZ -0.00657 -0.01478 0.00010 0.00015 -0.00007 125 4XX 0.00271 -0.00088 0.00020 -0.00015 -0.00026 126 4YY -0.00077 -0.00002 -0.00013 0.00005 0.00009 127 4ZZ 0.00086 0.00231 -0.00008 0.00006 0.00005 128 4XY -0.00395 -0.00233 -0.00008 -0.00006 0.00021 129 4XZ -0.00675 -0.00451 -0.00016 0.00019 0.00007 130 4YZ 0.00189 0.00232 0.00007 -0.00002 0.00000 131 17 C 1S 0.00880 0.01201 0.00061 0.00115 -0.00023 132 2S -0.02281 -0.02568 -0.00119 -0.00254 0.00040 133 2PX -0.00816 -0.00461 0.00010 -0.00102 0.00058 134 2PY -0.02834 -0.03872 -0.00185 -0.00459 -0.00033 135 2PZ -0.00369 -0.02634 -0.00045 -0.00207 -0.00044 136 3S -0.04052 -0.02733 -0.00160 -0.00158 0.00186 137 3PX 0.00326 0.00619 0.00024 0.00040 0.00029 138 3PY -0.00717 -0.00828 -0.00026 -0.00015 0.00019 139 3PZ -0.01932 -0.02662 -0.00063 -0.00069 -0.00005 140 4XX -0.00260 -0.00168 0.00003 0.00003 0.00012 141 4YY 0.00564 0.00223 0.00005 -0.00019 -0.00036 142 4ZZ 0.00047 0.00092 0.00003 0.00009 0.00001 143 4XY -0.00187 -0.00268 0.00001 -0.00016 -0.00001 144 4XZ 0.00271 0.00210 0.00007 -0.00005 -0.00003 145 4YZ 0.00873 0.00707 0.00021 -0.00014 -0.00008 146 18 N 1S -0.00212 -0.00047 -0.00010 -0.00036 0.00003 147 2S 0.00369 0.00099 0.00019 0.00073 -0.00003 148 2PX 0.02611 0.02854 0.00078 0.00134 -0.00022 149 2PY 0.00044 0.00453 0.00028 0.00131 0.00029 150 2PZ -0.04999 -0.05953 -0.00147 -0.00095 0.00006 151 3S 0.01171 0.00085 0.00045 0.00061 -0.00065 152 3PX 0.01837 0.01740 0.00045 0.00065 -0.00038 153 3PY 0.00202 0.00206 0.00025 0.00058 -0.00002 154 3PZ -0.03058 -0.03433 -0.00087 -0.00039 0.00008 155 4XX 0.00029 0.00059 0.00001 -0.00001 0.00001 156 4YY -0.00112 -0.00047 -0.00003 0.00005 0.00006 157 4ZZ -0.00058 -0.00055 -0.00003 -0.00008 0.00000 158 4XY 0.00094 0.00149 0.00005 0.00012 0.00004 159 4XZ -0.00090 -0.00140 -0.00003 -0.00005 -0.00001 160 4YZ -0.00192 -0.00310 -0.00007 -0.00011 -0.00001 86 87 88 89 90 86 12 C 1S 2.05266 87 2S -0.05908 0.31529 88 2PX -0.00594 0.01088 0.42328 89 2PY 0.00964 -0.01558 0.02492 0.41264 90 2PZ 0.01487 -0.02468 0.04027 -0.05466 0.34222 91 3S -0.17873 0.28911 0.02270 -0.04870 -0.06679 92 3PX 0.00017 0.00150 0.19038 0.02073 0.03323 93 3PY 0.00169 -0.00496 0.02391 0.18379 -0.04653 94 3PZ 0.00144 -0.00601 0.03257 -0.04548 0.11869 95 4XX -0.01413 -0.00755 0.02004 0.00021 0.00090 96 4YY -0.01407 -0.00787 -0.01149 -0.01214 -0.00054 97 4ZZ -0.01386 -0.00844 -0.01013 0.01491 0.00399 98 4XY -0.00008 0.00022 0.00190 -0.01455 0.00110 99 4XZ -0.00006 0.00030 0.00373 0.00105 -0.01291 100 4YZ 0.00012 -0.00049 0.00106 0.00211 0.01875 101 13 H 1S -0.05865 0.11509 0.27182 0.00773 0.01612 102 2S -0.01119 0.03179 0.19469 0.00699 0.01371 103 3PX 0.00570 -0.01054 -0.00820 0.00026 0.00023 104 3PY 0.00024 -0.00033 0.00142 0.00691 -0.00112 105 3PZ 0.00048 -0.00069 0.00221 -0.00117 0.00556 106 14 H 1S -0.05906 0.11460 -0.09875 -0.25441 0.01151 107 2S -0.00988 0.02842 -0.06556 -0.16958 0.01002 108 3PX -0.00219 0.00398 0.00546 -0.00384 0.00088 109 3PY -0.00529 0.00985 -0.00469 -0.00713 -0.00080 110 3PZ 0.00040 -0.00055 0.00035 -0.00245 0.00547 111 15 H 1S -0.05840 0.11388 -0.09556 0.14065 -0.21289 112 2S -0.01063 0.03017 -0.07118 0.10339 -0.15405 113 3PX -0.00207 0.00372 0.00579 0.00254 -0.00241 114 3PY 0.00305 -0.00545 0.00257 0.00384 0.00370 115 3PZ -0.00439 0.00822 -0.00385 0.00563 -0.00532 116 16 N 1S 0.00659 -0.01091 0.01815 -0.02369 -0.04270 117 2S -0.00960 0.01523 -0.03971 0.05323 0.09344 118 2PX -0.01781 0.03589 -0.03284 0.05529 0.09086 119 2PY 0.02624 -0.05357 0.05405 -0.07470 -0.13160 120 2PZ 0.04577 -0.09279 0.09324 -0.13155 -0.22704 121 3S 0.00584 -0.01505 -0.05925 0.06186 0.13308 122 3PX -0.00676 0.01465 -0.00307 0.03958 0.05686 123 3PY 0.00989 -0.02152 0.03211 -0.03539 -0.08489 124 3PZ 0.01856 -0.03947 0.06248 -0.08278 -0.13300 125 4XX 0.00168 -0.00337 0.01064 -0.00088 -0.00166 126 4YY 0.00051 -0.00130 -0.00175 -0.01123 0.00104 127 4ZZ -0.00389 0.00675 -0.00628 0.00946 -0.00514 128 4XY 0.00170 -0.00310 -0.00435 0.00005 -0.00408 129 4XZ 0.00297 -0.00537 -0.00736 -0.00444 -0.00494 130 4YZ -0.00442 0.00799 -0.00456 -0.00383 0.00747 131 17 C 1S -0.00142 0.00267 -0.00333 -0.00091 0.00226 132 2S 0.00260 -0.00564 0.01018 0.00713 -0.00609 133 2PX 0.00489 -0.01093 0.01491 0.01402 -0.00504 134 2PY 0.00040 -0.00151 0.00333 -0.00651 -0.00732 135 2PZ -0.00270 0.00777 -0.00879 -0.00728 -0.00001 136 3S 0.00116 -0.00464 -0.00362 -0.02174 0.00018 137 3PX 0.00417 -0.00887 0.00783 -0.00270 0.00493 138 3PY 0.00161 -0.00498 0.01487 -0.01817 0.00290 139 3PZ 0.00050 0.00090 -0.00313 -0.00338 -0.00149 140 4XX -0.00034 0.00037 -0.00011 -0.00153 -0.00043 141 4YY 0.00017 -0.00033 0.00080 0.00200 0.00040 142 4ZZ -0.00047 0.00064 -0.00061 0.00045 -0.00033 143 4XY 0.00018 -0.00046 0.00134 -0.00062 -0.00101 144 4XZ 0.00020 -0.00044 0.00126 0.00144 -0.00019 145 4YZ -0.00005 0.00033 -0.00064 0.00137 0.00067 146 18 N 1S -0.00028 -0.00038 -0.00096 -0.00138 -0.00019 147 2S 0.00057 0.00106 0.00105 0.00431 0.00029 148 2PX 0.00420 -0.00866 0.00839 0.02428 0.00437 149 2PY -0.00164 0.00263 -0.00281 -0.00492 0.00193 150 2PZ -0.00173 0.00546 -0.00851 -0.01853 -0.00346 151 3S 0.00247 -0.00396 0.01834 -0.00487 0.00250 152 3PX 0.00164 -0.00410 0.00685 0.01526 0.00220 153 3PY -0.00016 -0.00031 0.00377 -0.00446 0.00146 154 3PZ -0.00115 0.00335 -0.00409 -0.01209 -0.00168 155 4XX 0.00021 -0.00039 0.00019 0.00085 -0.00005 156 4YY -0.00011 0.00037 -0.00074 -0.00045 0.00015 157 4ZZ 0.00009 -0.00001 -0.00029 0.00005 -0.00018 158 4XY 0.00020 -0.00052 0.00083 0.00157 0.00004 159 4XZ -0.00001 0.00015 -0.00003 -0.00011 -0.00008 160 4YZ -0.00020 0.00059 -0.00076 -0.00111 -0.00006 91 92 93 94 95 91 3S 0.30468 92 3PX 0.00100 0.08899 93 3PY -0.01323 0.01249 0.08742 94 3PZ -0.01175 0.01809 -0.02573 0.04635 95 4XX -0.00480 0.00913 0.00085 0.00139 0.00149 96 4YY -0.00547 -0.00550 -0.00589 0.00020 -0.00027 97 4ZZ -0.01023 -0.00377 0.00580 -0.00074 -0.00037 98 4XY 0.00188 0.00022 -0.00605 0.00152 0.00005 99 4XZ 0.00267 0.00070 0.00160 -0.00397 0.00009 100 4YZ -0.00410 0.00149 -0.00076 0.00585 -0.00010 101 13 H 1S 0.11589 0.12139 0.01234 0.01855 0.01089 102 2S 0.03323 0.08727 0.00939 0.01327 0.00943 103 3PX -0.01010 -0.00357 -0.00020 -0.00035 -0.00015 104 3PY -0.00083 0.00077 0.00314 -0.00079 0.00006 105 3PZ -0.00130 0.00120 -0.00083 0.00203 0.00011 106 14 H 1S 0.12459 -0.05197 -0.11481 0.01706 -0.00685 107 2S 0.03429 -0.03514 -0.07439 0.01228 -0.00381 108 3PX 0.00425 0.00240 -0.00167 0.00080 0.00019 109 3PY 0.00962 -0.00241 -0.00321 0.00001 -0.00043 110 3PZ -0.00114 0.00035 -0.00136 0.00202 0.00001 111 15 H 1S 0.11611 -0.04940 0.07278 -0.08496 -0.00703 112 2S 0.03207 -0.03561 0.05272 -0.06265 -0.00427 113 3PX 0.00381 0.00250 0.00151 -0.00069 0.00020 114 3PY -0.00585 0.00149 0.00149 0.00109 0.00022 115 3PZ 0.00749 -0.00182 0.00264 -0.00235 -0.00038 116 16 N 1S 0.02196 0.00049 0.00020 -0.00141 0.00195 117 2S -0.05447 -0.00120 0.00019 0.00308 -0.00389 118 2PX 0.01164 -0.02550 0.01815 0.02369 -0.01201 119 2PY -0.02092 0.01297 -0.03565 -0.03116 0.00318 120 2PZ -0.03917 0.02423 -0.03227 -0.07206 0.00560 121 3S -0.09903 -0.00361 -0.00621 0.00727 -0.00481 122 3PX -0.00160 -0.00783 0.01490 0.01561 -0.00602 123 3PY -0.00007 0.00769 -0.01749 -0.02127 0.00165 124 3PZ -0.00520 0.01624 -0.01977 -0.04079 0.00336 125 4XX -0.00279 0.00481 0.00027 0.00019 0.00095 126 4YY 0.00016 -0.00120 -0.00519 0.00160 -0.00024 127 4ZZ 0.00811 -0.00336 0.00504 -0.00218 -0.00053 128 4XY -0.00297 -0.00230 0.00022 -0.00191 -0.00011 129 4XZ -0.00539 -0.00380 -0.00232 -0.00205 -0.00014 130 4YZ 0.00852 -0.00234 -0.00233 0.00310 -0.00029 131 17 C 1S 0.00293 -0.00335 -0.00075 0.00097 -0.00059 132 2S -0.00496 0.00559 0.00320 -0.00323 0.00093 133 2PX -0.03554 0.00146 0.02494 -0.00017 0.00124 134 2PY 0.00424 0.00180 -0.00984 -0.00806 -0.00059 135 2PZ 0.00619 0.00933 -0.01774 -0.00336 -0.00115 136 3S -0.00170 -0.00255 -0.01155 0.00040 -0.00065 137 3PX -0.02120 0.00117 0.00839 0.00510 0.00058 138 3PY 0.00155 0.00871 -0.01247 0.00347 0.00095 139 3PZ -0.00211 0.00639 -0.01053 -0.00289 -0.00033 140 4XX 0.00074 0.00020 -0.00119 -0.00040 0.00009 141 4YY -0.00166 0.00032 0.00168 0.00025 -0.00001 142 4ZZ 0.00090 -0.00042 0.00009 -0.00015 -0.00008 143 4XY -0.00020 0.00112 -0.00075 -0.00064 0.00024 144 4XZ -0.00010 0.00041 0.00107 0.00000 0.00004 145 4YZ 0.00122 -0.00098 0.00168 0.00051 -0.00010 146 18 N 1S 0.00518 -0.00179 -0.00334 -0.00007 -0.00019 147 2S -0.01008 0.00301 0.00748 -0.00019 0.00027 148 2PX -0.02772 -0.00187 0.02828 0.00694 0.00042 149 2PY 0.02205 0.00210 -0.01333 0.00238 0.00067 150 2PZ -0.00031 0.01045 -0.02613 -0.00531 -0.00063 151 3S -0.01978 0.01190 0.00586 0.00259 0.00135 152 3PX -0.01411 -0.00008 0.01623 0.00389 0.00024 153 3PY 0.00998 0.00365 -0.00786 0.00190 0.00076 154 3PZ 0.00017 0.00567 -0.01505 -0.00268 -0.00027 155 4XX -0.00139 -0.00031 0.00123 0.00010 -0.00001 156 4YY 0.00254 -0.00007 -0.00156 0.00000 -0.00001 157 4ZZ 0.00012 -0.00024 -0.00012 -0.00023 -0.00005 158 4XY -0.00146 0.00007 0.00172 0.00040 0.00008 159 4XZ 0.00002 0.00044 -0.00055 -0.00015 -0.00002 160 4YZ 0.00033 0.00065 -0.00168 -0.00028 -0.00007 96 97 98 99 100 96 4YY 0.00123 97 4ZZ -0.00005 0.00165 98 4XY 0.00038 -0.00055 0.00062 99 4XZ 0.00001 -0.00028 0.00012 0.00073 100 4YZ 0.00001 0.00038 -0.00015 -0.00073 0.00128 101 13 H 1S -0.00984 -0.00949 0.00114 0.00210 0.00033 102 2S -0.00615 -0.00596 0.00063 0.00119 0.00019 103 3PX 0.00044 0.00045 -0.00005 -0.00008 0.00000 104 3PY -0.00023 0.00022 -0.00023 0.00004 0.00002 105 3PZ -0.00003 0.00001 0.00004 -0.00019 0.00029 106 14 H 1S 0.00775 -0.00973 0.00841 -0.00089 -0.00148 107 2S 0.00686 -0.00576 0.00593 -0.00026 -0.00068 108 3PX -0.00012 -0.00036 0.00015 0.00003 0.00000 109 3PY 0.00010 -0.00036 0.00021 -0.00003 -0.00008 110 3PZ 0.00006 0.00000 0.00008 -0.00020 0.00028 111 15 H 1S -0.00380 0.00242 -0.00504 0.00662 -0.00988 112 2S -0.00186 0.00358 -0.00356 0.00503 -0.00751 113 3PX -0.00029 -0.00018 -0.00005 0.00014 -0.00011 114 3PY -0.00007 0.00026 -0.00013 -0.00011 0.00022 115 3PZ -0.00024 0.00007 -0.00023 0.00012 -0.00019 116 16 N 1S 0.00062 -0.00423 0.00192 0.00334 -0.00486 117 2S -0.00090 0.01006 -0.00437 -0.00749 0.01094 118 2PX 0.00119 0.00931 0.00235 0.00385 0.00792 119 2PY 0.01277 -0.01340 0.00258 0.00814 -0.00146 120 2PZ 0.00080 -0.00167 0.00817 0.01194 -0.01697 121 3S -0.00012 0.01387 -0.00554 -0.01022 0.01469 122 3PX 0.00011 0.00544 0.00127 0.00238 0.00481 123 3PY 0.00706 -0.00787 0.00110 0.00504 -0.00109 124 3PZ 0.00000 -0.00169 0.00512 0.00705 -0.01000 125 4XX -0.00029 -0.00054 0.00000 0.00002 -0.00027 126 4YY 0.00066 -0.00045 0.00048 0.00020 -0.00003 127 4ZZ -0.00039 0.00039 -0.00026 0.00020 -0.00032 128 4XY 0.00039 -0.00009 0.00004 0.00010 -0.00006 129 4XZ 0.00031 0.00018 0.00010 0.00015 -0.00036 130 4YZ 0.00000 -0.00026 0.00003 -0.00039 0.00045 131 17 C 1S -0.00025 0.00012 -0.00032 -0.00032 0.00003 132 2S 0.00024 -0.00044 0.00055 0.00068 0.00007 133 2PX -0.00002 -0.00093 0.00116 0.00090 -0.00026 134 2PY 0.00102 -0.00094 0.00063 0.00094 0.00050 135 2PZ 0.00073 0.00002 -0.00025 0.00021 -0.00005 136 3S 0.00215 -0.00121 0.00164 0.00081 0.00053 137 3PX 0.00052 -0.00047 0.00096 0.00043 0.00011 138 3PY 0.00075 -0.00106 0.00037 0.00013 0.00021 139 3PZ 0.00033 0.00005 -0.00024 0.00016 -0.00011 140 4XX -0.00002 -0.00009 -0.00006 -0.00013 -0.00004 141 4YY -0.00004 0.00010 0.00000 0.00010 0.00005 142 4ZZ -0.00001 0.00002 -0.00004 0.00001 -0.00001 143 4XY -0.00005 -0.00011 -0.00008 -0.00011 -0.00005 144 4XZ -0.00005 0.00003 -0.00002 0.00002 -0.00001 145 4YZ 0.00000 0.00005 0.00001 -0.00003 0.00005 146 18 N 1S 0.00012 -0.00029 0.00025 0.00004 0.00000 147 2S -0.00035 0.00067 -0.00058 -0.00011 0.00001 148 2PX -0.00035 0.00054 0.00089 0.00100 -0.00003 149 2PY -0.00044 0.00022 -0.00053 -0.00097 -0.00031 150 2PZ 0.00079 -0.00034 -0.00011 0.00029 -0.00036 151 3S -0.00018 -0.00010 -0.00048 0.00009 0.00008 152 3PX -0.00028 0.00033 0.00043 0.00068 0.00000 153 3PY -0.00028 -0.00014 -0.00026 -0.00052 -0.00019 154 3PZ 0.00042 -0.00028 0.00000 0.00015 -0.00021 155 4XX 0.00001 -0.00002 0.00007 0.00006 0.00000 156 4YY -0.00002 0.00003 -0.00004 -0.00007 -0.00001 157 4ZZ 0.00002 -0.00001 0.00001 0.00001 0.00001 158 4XY -0.00005 0.00001 0.00004 0.00004 -0.00003 159 4XZ 0.00001 0.00000 -0.00001 0.00001 -0.00001 160 4YZ 0.00006 -0.00002 -0.00001 0.00001 -0.00001 101 102 103 104 105 101 13 H 1S 0.21360 102 2S 0.13662 0.09658 103 3PX -0.00888 -0.00468 0.00051 104 3PY 0.00076 0.00062 -0.00001 0.00012 105 3PZ 0.00117 0.00099 -0.00002 -0.00002 0.00010 106 14 H 1S -0.02167 -0.03439 -0.00212 -0.00450 -0.00007 107 2S -0.03184 -0.02732 0.00016 -0.00300 0.00004 108 3PX 0.00488 0.00286 -0.00024 -0.00005 0.00003 109 3PY 0.00050 -0.00125 -0.00025 -0.00013 -0.00003 110 3PZ 0.00002 0.00008 0.00001 -0.00005 0.00009 111 15 H 1S -0.02182 -0.03457 -0.00204 0.00224 -0.00397 112 2S -0.03600 -0.03134 0.00030 0.00165 -0.00283 113 3PX 0.00497 0.00300 -0.00023 0.00006 -0.00002 114 3PY -0.00031 0.00063 0.00014 0.00007 0.00007 115 3PZ 0.00040 -0.00109 -0.00020 0.00008 -0.00011 116 16 N 1S 0.00813 0.00612 0.00021 -0.00030 -0.00054 117 2S -0.02074 -0.01446 -0.00003 0.00056 0.00099 118 2PX -0.03186 -0.04822 -0.00030 0.00055 0.00091 119 2PY 0.01257 0.01650 0.00060 -0.00132 -0.00167 120 2PZ 0.02117 0.02731 0.00113 -0.00164 -0.00324 121 3S -0.04433 -0.02669 0.00127 0.00055 0.00141 122 3PX -0.01039 -0.02030 -0.00025 0.00052 0.00073 123 3PY 0.01095 0.01013 0.00003 -0.00066 -0.00112 124 3PZ 0.02262 0.02108 0.00000 -0.00103 -0.00191 125 4XX 0.00647 0.00632 -0.00009 0.00005 0.00008 126 4YY -0.00207 -0.00198 0.00007 -0.00021 0.00000 127 4ZZ -0.00194 -0.00304 -0.00009 0.00014 -0.00014 128 4XY -0.00377 -0.00195 0.00018 0.00001 -0.00008 129 4XZ -0.00637 -0.00322 0.00032 -0.00009 -0.00008 130 4YZ 0.00020 -0.00097 -0.00017 -0.00008 0.00011 131 17 C 1S -0.00088 -0.00001 -0.00017 -0.00001 0.00001 132 2S 0.00406 0.00280 0.00012 0.00014 -0.00004 133 2PX 0.00624 0.01177 -0.00003 0.00027 0.00006 134 2PY -0.00017 -0.00218 -0.00008 -0.00013 -0.00008 135 2PZ -0.00513 -0.01405 0.00011 -0.00008 0.00004 136 3S -0.00593 -0.00611 0.00026 -0.00048 -0.00008 137 3PX 0.00153 0.00426 0.00013 -0.00007 0.00013 138 3PY 0.00747 0.00439 -0.00005 -0.00036 0.00010 139 3PZ -0.00262 -0.00659 0.00015 -0.00003 -0.00001 140 4XX 0.00040 0.00050 -0.00002 -0.00002 0.00000 141 4YY 0.00016 0.00007 0.00000 0.00003 0.00002 142 4ZZ -0.00019 -0.00025 -0.00002 0.00001 -0.00001 143 4XY 0.00107 0.00110 -0.00001 0.00000 0.00000 144 4XZ 0.00059 0.00048 -0.00001 0.00003 0.00000 145 4YZ -0.00037 -0.00017 -0.00001 0.00002 0.00001 146 18 N 1S -0.00061 -0.00044 -0.00001 0.00004 0.00000 147 2S 0.00075 0.00061 0.00001 -0.00005 -0.00001 148 2PX 0.00128 0.00498 0.00015 0.00044 0.00012 149 2PY 0.00088 -0.00179 0.00014 0.00003 0.00000 150 2PZ -0.00488 -0.01249 0.00021 -0.00027 -0.00003 151 3S 0.00997 0.00839 -0.00016 -0.00026 0.00014 152 3PX 0.00211 0.00334 0.00002 0.00027 0.00008 153 3PY 0.00349 0.00181 0.00002 -0.00001 0.00004 154 3PZ -0.00206 -0.00617 0.00009 -0.00018 -0.00001 155 4XX -0.00005 0.00024 0.00000 0.00002 0.00000 156 4YY -0.00025 -0.00053 0.00002 0.00000 0.00000 157 4ZZ -0.00021 -0.00013 0.00000 0.00000 0.00000 158 4XY 0.00037 0.00057 0.00001 0.00003 0.00001 159 4XZ -0.00003 -0.00032 0.00000 0.00000 0.00000 160 4YZ -0.00041 -0.00101 0.00001 -0.00002 0.00000 106 107 108 109 110 106 14 H 1S 0.21227 107 2S 0.12714 0.08877 108 3PX 0.00246 0.00088 0.00017 109 3PY 0.00863 0.00431 0.00012 0.00047 110 3PZ 0.00118 0.00100 0.00002 0.00001 0.00010 111 15 H 1S -0.02240 -0.03338 -0.00133 0.00268 -0.00387 112 2S -0.03548 -0.02920 -0.00162 0.00030 -0.00277 113 3PX -0.00138 -0.00145 0.00009 0.00002 -0.00005 114 3PY -0.00476 -0.00239 -0.00007 -0.00026 0.00004 115 3PZ 0.00036 -0.00110 -0.00001 0.00022 -0.00011 116 16 N 1S 0.00702 0.00611 0.00018 -0.00029 -0.00049 117 2S -0.01909 -0.01484 -0.00046 0.00019 0.00089 118 2PX -0.00187 0.00794 -0.00103 0.00073 0.00140 119 2PY 0.03711 0.05350 0.00077 -0.00071 -0.00142 120 2PZ 0.02226 0.02781 0.00118 -0.00148 -0.00319 121 3S -0.03220 -0.02291 -0.00086 -0.00071 0.00123 122 3PX -0.01082 0.00053 -0.00060 -0.00004 0.00085 123 3PY 0.01976 0.02675 0.00059 -0.00025 -0.00109 124 3PZ 0.02004 0.01938 0.00096 -0.00037 -0.00187 125 4XX -0.00320 -0.00182 0.00011 -0.00021 -0.00003 126 4YY 0.00722 0.00573 0.00005 0.00016 0.00011 127 4ZZ -0.00218 -0.00300 -0.00010 0.00013 -0.00013 128 4XY 0.00038 0.00138 -0.00012 -0.00004 -0.00004 129 4XZ 0.00203 0.00174 -0.00011 -0.00001 -0.00007 130 4YZ 0.00585 0.00220 0.00007 0.00035 0.00012 131 17 C 1S 0.00055 0.00106 0.00024 0.00020 -0.00001 132 2S -0.00530 -0.00526 -0.00058 -0.00043 0.00009 133 2PX -0.00583 0.02766 -0.00166 -0.00041 0.00107 134 2PY 0.00229 -0.00661 0.00047 -0.00012 -0.00042 135 2PZ 0.00534 -0.01504 0.00098 0.00012 -0.00011 136 3S 0.01716 0.01112 -0.00044 0.00017 0.00044 137 3PX 0.00265 0.01981 -0.00092 -0.00014 0.00081 138 3PY 0.00571 -0.00089 0.00044 -0.00008 -0.00001 139 3PZ 0.00074 -0.00999 0.00054 -0.00007 -0.00009 140 4XX 0.00061 -0.00052 0.00008 0.00003 -0.00004 141 4YY -0.00115 0.00087 -0.00006 -0.00003 0.00003 142 4ZZ 0.00001 -0.00021 0.00003 0.00002 -0.00002 143 4XY -0.00051 -0.00117 0.00006 -0.00003 -0.00005 144 4XZ -0.00116 -0.00033 -0.00002 -0.00005 0.00000 145 4YZ -0.00026 0.00090 -0.00006 0.00001 0.00002 146 18 N 1S 0.00149 -0.00511 -0.00002 -0.00012 0.00001 147 2S -0.00379 0.00978 0.00002 0.00022 -0.00003 148 2PX -0.00935 0.02128 -0.00191 -0.00046 0.00118 149 2PY 0.00074 -0.02452 0.00042 -0.00012 -0.00039 150 2PZ 0.01000 -0.01469 0.00115 0.00021 -0.00017 151 3S -0.00372 0.01794 0.00030 0.00016 0.00007 152 3PX -0.00661 0.01050 -0.00099 -0.00028 0.00060 153 3PY -0.00028 -0.01306 0.00029 -0.00014 -0.00019 154 3PZ 0.00661 -0.00720 0.00064 0.00016 -0.00009 155 4XX -0.00016 0.00128 -0.00009 -0.00002 0.00006 156 4YY 0.00013 -0.00274 0.00006 -0.00001 -0.00005 157 4ZZ 0.00004 -0.00016 0.00001 0.00000 -0.00001 158 4XY -0.00072 0.00092 -0.00012 -0.00004 0.00007 159 4XZ -0.00001 -0.00062 0.00003 0.00000 -0.00001 160 4YZ 0.00072 -0.00100 0.00008 0.00002 -0.00001 111 112 113 114 115 111 15 H 1S 0.21391 112 2S 0.13893 0.10019 113 3PX 0.00213 0.00091 0.00015 114 3PY -0.00320 -0.00142 -0.00003 0.00018 115 3PZ 0.00812 0.00455 0.00010 -0.00015 0.00039 116 16 N 1S 0.00763 0.00512 0.00025 -0.00029 -0.00054 117 2S -0.01914 -0.01191 -0.00058 0.00072 0.00073 118 2PX -0.00067 0.00183 -0.00072 0.00069 0.00124 119 2PY 0.00024 -0.00245 0.00071 -0.00134 -0.00188 120 2PZ 0.04388 0.06339 0.00123 -0.00176 -0.00267 121 3S -0.04405 -0.02390 -0.00132 0.00149 -0.00016 122 3PX -0.00557 -0.00152 -0.00028 0.00067 0.00045 123 3PY 0.00988 0.00372 0.00060 -0.00094 -0.00064 124 3PZ 0.02747 0.03507 0.00101 -0.00135 -0.00136 125 4XX -0.00309 -0.00198 0.00012 0.00007 -0.00020 126 4YY -0.00398 -0.00247 -0.00010 -0.00008 -0.00019 127 4ZZ 0.00949 0.00566 0.00005 -0.00008 0.00044 128 4XY 0.00147 0.00097 -0.00005 -0.00003 -0.00001 129 4XZ 0.00121 0.00234 -0.00017 -0.00004 -0.00007 130 4YZ -0.00182 -0.00353 -0.00004 -0.00014 0.00010 131 17 C 1S 0.00063 -0.00047 0.00011 0.00003 0.00002 132 2S 0.00026 0.00076 0.00012 0.00003 -0.00005 133 2PX -0.00013 0.00008 0.00029 0.00013 -0.00026 134 2PY -0.00071 -0.00412 0.00010 -0.00012 -0.00007 135 2PZ 0.00322 0.00531 -0.00029 0.00001 0.00040 136 3S -0.00833 -0.00547 -0.00016 -0.00025 -0.00036 137 3PX -0.00765 -0.00310 -0.00003 0.00010 -0.00043 138 3PY -0.01245 -0.00712 -0.00001 0.00001 -0.00054 139 3PZ 0.00137 0.00395 -0.00022 0.00008 0.00017 140 4XX -0.00023 -0.00041 0.00001 -0.00002 -0.00001 141 4YY 0.00025 0.00032 -0.00001 0.00003 0.00001 142 4ZZ 0.00068 0.00034 0.00001 -0.00001 0.00003 143 4XY -0.00035 -0.00037 0.00002 -0.00001 -0.00002 144 4XZ 0.00011 0.00002 0.00003 0.00002 -0.00001 145 4YZ 0.00018 -0.00044 0.00004 -0.00001 0.00000 146 18 N 1S -0.00016 -0.00027 0.00005 0.00002 0.00002 147 2S 0.00111 0.00091 -0.00008 -0.00003 -0.00001 148 2PX 0.00205 0.00525 0.00008 0.00033 -0.00004 149 2PY -0.00109 0.00166 -0.00009 0.00001 0.00013 150 2PZ 0.00132 0.00633 -0.00051 -0.00003 0.00032 151 3S -0.00845 -0.00503 -0.00002 0.00005 -0.00052 152 3PX 0.00167 0.00322 0.00007 0.00021 0.00000 153 3PY -0.00314 -0.00068 0.00000 0.00005 -0.00006 154 3PZ 0.00004 0.00291 -0.00029 -0.00004 0.00015 155 4XX 0.00016 0.00014 0.00001 0.00001 0.00000 156 4YY 0.00006 0.00014 -0.00001 0.00000 0.00002 157 4ZZ 0.00015 -0.00002 0.00000 0.00000 0.00001 158 4XY 0.00018 0.00038 0.00001 0.00002 0.00000 159 4XZ 0.00010 0.00022 -0.00001 0.00000 0.00001 160 4YZ 0.00014 0.00038 -0.00003 0.00000 0.00003 116 117 118 119 120 116 16 N 1S 2.06036 117 2S -0.11985 0.40175 118 2PX -0.00214 0.00560 0.51518 119 2PY 0.00067 -0.00139 -0.00089 0.53556 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.53767 121 3S -0.23283 0.51166 0.00569 -0.00207 0.00000 122 3PX 0.00109 -0.00083 0.29920 -0.00256 0.00000 123 3PY -0.00053 0.00091 -0.00113 0.31426 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.31794 125 4XX -0.01351 -0.00717 -0.01719 -0.00006 0.00000 126 4YY -0.01344 -0.00736 0.00844 0.01200 0.00000 127 4ZZ -0.01338 -0.00730 0.00824 -0.01176 0.00000 128 4XY -0.00002 -0.00001 0.00041 0.00819 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00834 130 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01303 131 17 C 1S -0.00281 0.00708 -0.01377 -0.00978 0.00000 132 2S 0.00565 -0.01372 0.02826 0.01978 0.00000 133 2PX 0.01119 -0.02859 0.03319 0.01472 0.00000 134 2PY 0.00334 -0.01044 0.03328 0.02416 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00916 136 3S 0.00317 -0.00953 0.05609 0.05192 0.00000 137 3PX 0.00483 -0.01304 0.02691 0.01988 0.00000 138 3PY -0.00217 0.00394 -0.00747 0.03520 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00379 140 4XX -0.00129 0.00262 -0.00780 -0.00126 0.00000 141 4YY 0.00040 -0.00126 0.00460 0.00020 0.00000 142 4ZZ -0.00015 0.00047 0.00007 -0.00023 0.00000 143 4XY -0.00126 0.00244 -0.00904 -0.00007 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00066 145 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00085 146 18 N 1S 0.00047 -0.00154 0.00303 0.00209 0.00000 147 2S -0.00102 0.00349 -0.00588 -0.00714 0.00000 148 2PX 0.01218 -0.02803 0.06238 0.00747 0.00000 149 2PY -0.00653 0.01689 -0.04217 -0.01099 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00205 151 3S -0.00096 0.00219 -0.01747 0.01293 0.00000 152 3PX 0.00733 -0.01659 0.03731 0.00523 0.00000 153 3PY -0.00350 0.00861 -0.02936 -0.00274 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 155 4XX 0.00069 -0.00166 0.00315 0.00048 0.00000 156 4YY -0.00045 0.00127 -0.00240 -0.00129 0.00000 157 4ZZ 0.00003 -0.00016 0.00069 0.00005 0.00000 158 4XY 0.00077 -0.00168 0.00238 0.00027 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00021 160 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00049 121 122 123 124 125 121 3S 0.67807 122 3PX -0.00505 0.17841 123 3PY 0.00212 -0.00238 0.18816 124 3PZ 0.00000 0.00000 0.00000 0.19169 125 4XX -0.00943 -0.00808 -0.00027 0.00000 0.00172 126 4YY -0.00842 0.00383 0.00609 0.00000 -0.00046 127 4ZZ -0.00957 0.00426 -0.00569 0.00000 -0.00045 128 4XY 0.00033 -0.00009 0.00401 0.00000 -0.00005 129 4XZ 0.00000 0.00000 0.00000 0.00411 0.00000 130 4YZ 0.00000 0.00000 0.00000 -0.00654 0.00000 131 17 C 1S 0.00372 -0.00759 -0.00853 0.00000 -0.00049 132 2S -0.01038 0.01540 0.01362 0.00000 0.00123 133 2PX -0.07841 0.03520 -0.01471 0.00000 0.00308 134 2PY -0.00158 0.01521 0.01042 0.00000 0.00061 135 2PZ 0.00000 0.00000 0.00000 -0.02531 0.00000 136 3S -0.00266 0.02589 0.02798 0.00000 -0.00252 137 3PX -0.03711 0.02324 0.00160 0.00000 0.00060 138 3PY 0.01758 -0.00867 0.02635 0.00000 -0.00044 139 3PZ 0.00000 0.00000 0.00000 -0.01457 0.00000 140 4XX 0.00446 -0.00514 -0.00061 0.00000 0.00006 141 4YY -0.00427 0.00415 -0.00046 0.00000 0.00029 142 4ZZ 0.00039 -0.00006 -0.00017 0.00000 -0.00013 143 4XY 0.00446 -0.00554 0.00045 0.00000 0.00034 144 4XZ 0.00000 0.00000 0.00000 0.00077 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00082 0.00000 146 18 N 1S -0.00145 0.00001 0.00006 0.00000 0.00000 147 2S 0.00346 0.00001 -0.00171 0.00000 0.00001 148 2PX -0.07582 0.05188 -0.00962 0.00000 0.00113 149 2PY 0.04851 -0.03537 0.01165 0.00000 -0.00073 150 2PZ 0.00000 0.00000 0.00000 -0.02462 0.00000 151 3S -0.00251 -0.00307 0.00856 0.00000 0.00113 152 3PX -0.04363 0.03077 -0.00416 0.00000 0.00071 153 3PY 0.02437 -0.02210 0.00753 0.00000 0.00016 154 3PZ 0.00000 0.00000 0.00000 -0.01247 0.00000 155 4XX -0.00438 0.00260 -0.00093 0.00000 0.00008 156 4YY 0.00477 -0.00271 0.00088 0.00000 -0.00015 157 4ZZ -0.00031 0.00035 -0.00034 0.00000 0.00000 158 4XY -0.00420 0.00218 -0.00044 0.00000 0.00009 159 4XZ 0.00000 0.00000 0.00000 -0.00082 0.00000 160 4YZ 0.00000 0.00000 0.00000 -0.00186 0.00000 126 127 128 129 130 126 4YY 0.00153 127 4ZZ -0.00032 0.00159 128 4XY 0.00015 -0.00016 0.00092 129 4XZ 0.00000 0.00000 0.00000 0.00100 130 4YZ 0.00000 0.00000 0.00000 -0.00018 0.00122 131 17 C 1S -0.00070 0.00033 -0.00220 0.00000 0.00000 132 2S 0.00107 -0.00083 0.00463 0.00000 0.00000 133 2PX 0.00062 -0.00236 0.00573 0.00000 0.00000 134 2PY 0.00090 -0.00165 0.00599 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 -0.00052 0.00003 136 3S 0.00466 -0.00174 0.00469 0.00000 0.00000 137 3PX 0.00187 -0.00155 0.00147 0.00000 0.00000 138 3PY 0.00209 -0.00154 -0.00081 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00074 -0.00036 140 4XX -0.00015 -0.00011 -0.00003 0.00000 0.00000 141 4YY -0.00009 -0.00002 0.00002 0.00000 0.00000 142 4ZZ -0.00005 0.00011 -0.00015 0.00000 0.00000 143 4XY -0.00023 -0.00022 0.00013 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 -0.00020 -0.00006 145 4YZ 0.00000 0.00000 0.00000 -0.00048 0.00010 146 18 N 1S 0.00019 -0.00016 0.00050 0.00000 0.00000 147 2S -0.00055 0.00056 -0.00096 0.00000 0.00000 148 2PX 0.00103 0.00007 0.00101 0.00000 0.00000 149 2PY -0.00036 0.00122 -0.00354 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00241 -0.00027 151 3S 0.00009 -0.00104 -0.00173 0.00000 0.00000 152 3PX 0.00046 0.00016 0.00026 0.00000 0.00000 153 3PY -0.00020 0.00017 -0.00201 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00153 -0.00008 155 4XX 0.00005 -0.00006 0.00023 0.00000 0.00000 156 4YY -0.00002 0.00015 -0.00021 0.00000 0.00000 157 4ZZ -0.00001 -0.00002 0.00013 0.00000 0.00000 158 4XY 0.00004 0.00002 0.00004 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00001 160 4YZ 0.00000 0.00000 0.00000 0.00007 0.00001 131 132 133 134 135 131 17 C 1S 2.05947 132 2S -0.07484 0.34966 133 2PX 0.00573 -0.00889 0.38105 134 2PY 0.01504 -0.01083 0.02592 0.42922 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.36009 136 3S -0.12619 0.22863 0.03687 0.03575 0.00000 137 3PX -0.04407 0.05846 0.16489 -0.11067 0.00000 138 3PY -0.09572 0.13327 -0.09504 -0.05817 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.20204 140 4XX -0.01296 -0.01361 -0.00509 0.00995 0.00000 141 4YY -0.01710 -0.00141 0.01184 0.00385 0.00000 142 4ZZ -0.01122 -0.01825 0.00120 0.00493 0.00000 143 4XY -0.00298 0.00895 -0.00974 0.00790 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00496 145 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01636 146 18 N 1S 0.02157 -0.03151 0.02736 0.06480 0.00000 147 2S -0.03774 0.05154 -0.05308 -0.11877 0.00000 148 2PX -0.04819 0.08868 0.27726 -0.25607 0.00000 149 2PY -0.12533 0.24895 -0.25053 -0.23800 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.38476 151 3S -0.06053 0.03536 -0.04703 -0.12470 0.00000 152 3PX -0.02475 0.03991 0.14851 -0.13235 0.00000 153 3PY -0.07160 0.12659 -0.12840 -0.11915 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.20407 155 4XX 0.00384 -0.00556 0.02048 0.00175 0.00000 156 4YY -0.00822 0.01824 -0.02390 -0.00946 0.00000 157 4ZZ 0.00603 -0.00958 0.00492 0.01427 0.00000 158 4XY -0.00645 0.01234 0.01372 -0.02243 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.01180 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.02720 136 137 138 139 140 136 3S 0.20640 137 3PX 0.05065 0.11933 138 3PY 0.07518 -0.00002 0.08854 139 3PZ 0.00000 0.00000 0.00000 0.11598 140 4XX -0.00723 -0.00753 -0.00454 0.00000 0.00115 141 4YY -0.00470 0.00460 -0.00244 0.00000 -0.00021 142 4ZZ -0.00909 -0.00379 -0.00756 0.00000 0.00095 143 4XY 0.00193 -0.00544 0.00543 0.00000 0.00009 144 4XZ 0.00000 0.00000 0.00000 -0.00317 0.00000 145 4YZ 0.00000 0.00000 0.00000 -0.01045 0.00000 146 18 N 1S 0.03440 -0.01057 -0.03228 0.00000 0.00289 147 2S -0.08790 0.02052 0.06815 0.00000 -0.00606 148 2PX 0.08837 0.21550 -0.00791 0.00000 -0.01424 149 2PY 0.17741 -0.00628 0.16670 0.00000 -0.00890 150 2PZ 0.00000 0.00000 0.00000 0.22267 0.00000 151 3S -0.14449 0.02551 0.07676 0.00000 -0.00662 152 3PX 0.04017 0.11303 -0.00715 0.00000 -0.00743 153 3PY 0.09061 -0.00395 0.08573 0.00000 -0.00434 154 3PZ 0.00000 0.00000 0.00000 0.11867 0.00000 155 4XX 0.00134 0.00783 -0.00782 0.00000 -0.00006 156 4YY 0.01559 -0.00536 0.01197 0.00000 -0.00032 157 4ZZ -0.00247 -0.00356 -0.00700 0.00000 0.00065 158 4XY 0.00984 0.01472 0.00350 0.00000 -0.00118 159 4XZ 0.00000 0.00000 0.00000 0.00674 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.01550 0.00000 141 142 143 144 145 141 4YY 0.00170 142 4ZZ -0.00003 0.00122 143 4XY 0.00016 -0.00058 0.00117 144 4XZ 0.00000 0.00000 0.00000 0.00015 145 4YZ 0.00000 0.00000 0.00000 0.00042 0.00138 146 18 N 1S -0.00999 0.00534 -0.00702 0.00000 0.00000 147 2S 0.01454 -0.01001 0.01133 0.00000 0.00000 148 2PX 0.00408 -0.00516 -0.01393 0.00000 0.00000 149 2PY -0.01967 -0.01162 0.00219 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 -0.00643 -0.02089 151 3S 0.02317 -0.01194 0.01586 0.00000 0.00000 152 3PX 0.00283 -0.00241 -0.00747 0.00000 0.00000 153 3PY -0.00997 -0.00582 0.00125 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 -0.00352 -0.01139 155 4XX 0.00025 0.00048 -0.00096 0.00000 0.00000 156 4YY -0.00195 -0.00064 0.00023 0.00000 0.00000 157 4ZZ -0.00008 0.00075 -0.00029 0.00000 0.00000 158 4XY -0.00007 -0.00069 -0.00078 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 -0.00018 -0.00059 160 4YZ 0.00000 0.00000 0.00000 -0.00042 -0.00136 146 147 148 149 150 146 18 N 1S 2.07751 147 2S -0.14862 0.44733 148 2PX 0.01813 -0.04386 0.43093 149 2PY 0.04521 -0.10237 0.07066 0.57653 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.42976 151 3S -0.28993 0.62292 -0.07946 -0.21612 0.00000 152 3PX 0.00780 -0.01950 0.22565 0.02632 0.00000 153 3PY 0.02457 -0.05583 0.03453 0.29539 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.22963 155 4XX -0.00931 -0.01446 0.01592 -0.01144 0.00000 156 4YY -0.00623 -0.01804 -0.00236 0.04647 0.00000 157 4ZZ -0.00956 -0.01427 -0.00597 -0.01222 0.00000 158 4XY 0.00174 -0.00234 0.03034 0.01616 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.01291 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.02974 151 152 153 154 155 151 3S 0.88575 152 3PX -0.03493 0.11870 153 3PY -0.11403 0.01271 0.15178 154 3PZ 0.00000 0.00000 0.00000 0.12285 155 4XX -0.01811 0.00850 -0.00582 0.00000 0.00158 156 4YY -0.03018 -0.00219 0.02387 0.00000 -0.00079 157 4ZZ -0.01721 -0.00298 -0.00613 0.00000 0.00075 158 4XY -0.00610 0.01564 0.00814 0.00000 0.00075 159 4XZ 0.00000 0.00000 0.00000 0.00687 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.01583 0.00000 156 157 158 159 160 156 4YY 0.00426 157 4ZZ -0.00040 0.00106 158 4XY 0.00070 -0.00075 0.00239 159 4XZ 0.00000 0.00000 0.00000 0.00039 160 4YZ 0.00000 0.00000 0.00000 0.00090 0.00208 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05267 2 2S -0.01291 0.31600 3 2PX 0.00000 0.00000 0.42486 4 2PY 0.00000 0.00000 0.00000 0.31412 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.43940 6 3S -0.03286 0.23315 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10779 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.05378 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11451 10 4XX -0.00111 -0.00539 0.00000 0.00000 0.00000 11 4YY -0.00109 -0.00606 0.00000 0.00000 0.00000 12 4ZZ -0.00110 -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 H 1S -0.00191 0.03122 0.01194 0.01984 0.06875 17 2S -0.00097 0.01430 0.00630 0.01015 0.03599 18 3PX -0.00003 0.00036 0.00056 0.00007 0.00047 19 3PY -0.00005 0.00061 0.00016 0.00004 0.00141 20 3PZ -0.00018 0.00212 0.00059 0.00106 0.00049 21 3 H 1S -0.00193 0.03148 0.10056 0.00010 0.00000 22 2S -0.00107 0.01495 0.05158 0.00006 0.00000 23 3PX -0.00026 0.00309 0.00301 0.00000 0.00000 24 3PY 0.00000 0.00000 -0.00002 0.00074 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00115 26 4 H 1S -0.00191 0.03122 0.01194 0.01984 0.06875 27 2S -0.00097 0.01430 0.00630 0.01015 0.03599 28 3PX -0.00003 0.00036 0.00056 0.00007 0.00047 29 3PY -0.00005 0.00061 0.00016 0.00004 0.00141 30 3PZ -0.00018 0.00212 0.00059 0.00106 0.00049 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00004 0.00000 -0.00013 -0.00007 33 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 34 2PY 0.00000 -0.00019 0.00000 -0.00046 -0.00020 35 2PZ 0.00000 -0.00003 0.00000 -0.00026 -0.00001 36 3S 0.00006 -0.00073 0.00000 -0.00167 -0.00165 37 3PX 0.00000 0.00000 -0.00043 0.00000 0.00000 38 3PY 0.00019 -0.00219 0.00000 -0.00253 -0.00097 39 3PZ 0.00000 0.00006 0.00000 -0.00136 -0.00007 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00002 0.00000 0.00009 0.00003 42 4ZZ 0.00000 0.00000 0.00000 -0.00002 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 0.00004 0.00000 46 6 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 47 2S 0.00000 -0.00013 0.00001 -0.00026 0.00008 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 0.00008 0.00000 0.00030 0.00007 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 57 2S 0.00000 -0.00015 0.00012 -0.00027 -0.00004 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00005 -0.00019 -0.00005 0.00000 63 2PX 0.00000 -0.00011 -0.00039 -0.00029 0.00000 64 2PY 0.00000 -0.00008 -0.00016 -0.00001 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 66 3S 0.00007 -0.00181 -0.00565 -0.00052 0.00000 67 3PX 0.00012 -0.00090 -0.00162 -0.00154 0.00000 68 3PY 0.00010 -0.00041 0.00168 -0.00010 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00086 70 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 71 4YY 0.00000 0.00001 0.00002 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00002 0.00007 0.00005 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 10 H 1S 0.00000 -0.00001 -0.00002 0.00000 0.00000 77 2S 0.00000 -0.00014 -0.00011 -0.00013 0.00011 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 -0.00001 -0.00002 0.00000 0.00000 82 2S 0.00000 -0.00014 -0.00011 -0.00013 0.00011 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00004 0.00000 -0.00013 -0.00007 88 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 89 2PY 0.00000 -0.00019 0.00000 -0.00046 -0.00020 90 2PZ 0.00000 -0.00003 0.00000 -0.00026 -0.00001 91 3S 0.00006 -0.00073 0.00000 -0.00167 -0.00165 92 3PX 0.00000 0.00000 -0.00043 0.00000 0.00000 93 3PY 0.00019 -0.00219 0.00000 -0.00253 -0.00097 94 3PZ 0.00000 0.00006 0.00000 -0.00136 -0.00007 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00002 0.00000 0.00009 0.00003 97 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 101 13 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 102 2S 0.00000 -0.00015 0.00012 -0.00027 -0.00004 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 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00008 0.00000 0.00030 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 15 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 112 2S 0.00000 -0.00013 0.00001 -0.00026 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 16 N 1S 0.00000 -0.00007 -0.00009 -0.00072 0.00000 117 2S -0.00002 0.00132 0.00198 0.01542 0.00000 118 2PX -0.00004 0.00164 -0.00059 0.00824 0.00000 119 2PY -0.00036 0.01357 0.00837 0.05290 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00007 121 3S 0.00012 -0.00227 0.00460 0.03350 0.00000 122 3PX -0.00019 0.00198 -0.00077 0.00970 0.00000 123 3PY -0.00206 0.02083 0.01018 0.04251 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00278 125 4XX 0.00000 -0.00026 0.00000 -0.00027 0.00000 126 4YY -0.00011 0.00232 0.00122 0.00079 0.00000 127 4ZZ 0.00000 -0.00030 -0.00002 -0.00061 0.00000 128 4XY -0.00004 0.00062 0.00034 0.00110 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00010 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00148 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 0.00003 0.00009 0.00005 0.00000 137 3PX 0.00000 0.00004 0.00008 0.00006 0.00000 138 3PY 0.00000 0.00005 0.00020 0.00003 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.29872 7 3PX 0.00000 0.08710 8 3PY 0.00000 0.00000 0.03283 9 3PZ 0.00000 0.00000 0.00000 0.09332 10 4XX -0.00286 0.00000 0.00000 0.00000 0.00149 11 4YY -0.00746 0.00000 0.00000 0.00000 -0.00014 12 4ZZ -0.00249 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 H 1S 0.04404 0.00866 0.00949 0.04404 -0.00108 17 2S 0.02330 0.00705 0.00789 0.03615 -0.00150 18 3PX 0.00023 0.00045 0.00000 0.00011 -0.00001 19 3PY 0.00030 0.00003 0.00003 0.00032 -0.00002 20 3PZ 0.00123 0.00015 0.00018 -0.00004 -0.00006 21 3 H 1S 0.04498 0.06215 0.00019 0.00000 0.00491 22 2S 0.02531 0.05051 0.00014 0.00000 0.00403 23 3PX 0.00176 0.00018 0.00000 0.00000 0.00007 24 3PY 0.00000 -0.00001 0.00032 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00071 0.00000 26 4 H 1S 0.04404 0.00866 0.00949 0.04404 -0.00108 27 2S 0.02330 0.00705 0.00789 0.03615 -0.00150 28 3PX 0.00023 0.00045 0.00000 0.00011 -0.00001 29 3PY 0.00030 0.00003 0.00003 0.00032 -0.00002 30 3PZ 0.00123 0.00015 0.00018 -0.00004 -0.00006 31 5 C 1S 0.00006 0.00000 0.00008 0.00009 0.00000 32 2S -0.00079 0.00000 -0.00091 -0.00104 0.00000 33 2PX 0.00000 -0.00043 0.00000 0.00000 0.00000 34 2PY -0.00338 0.00000 -0.00234 -0.00091 0.00000 35 2PZ -0.00010 0.00000 -0.00149 -0.00008 0.00000 36 3S -0.00143 0.00000 -0.00188 -0.00412 -0.00002 37 3PX 0.00000 -0.00123 0.00000 0.00000 0.00000 38 3PY -0.00754 0.00000 -0.00265 -0.00096 -0.00003 39 3PZ 0.00094 0.00000 -0.00167 0.00004 -0.00003 40 4XX -0.00002 0.00000 -0.00006 0.00000 0.00000 41 4YY 0.00022 0.00000 0.00040 0.00014 0.00000 42 4ZZ -0.00011 0.00000 -0.00023 -0.00003 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 45 4YZ -0.00004 0.00000 0.00002 0.00000 0.00000 46 6 H 1S -0.00037 -0.00006 -0.00005 -0.00040 0.00000 47 2S -0.00116 -0.00008 -0.00039 0.00018 -0.00001 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 -0.00001 0.00002 0.00000 50 3PZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 51 7 H 1S 0.00009 0.00000 0.00016 0.00001 0.00000 52 2S 0.00095 0.00001 0.00153 0.00031 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S -0.00038 -0.00021 -0.00040 0.00009 0.00000 57 2S -0.00133 0.00012 -0.00075 0.00033 0.00004 58 3PX -0.00001 0.00000 -0.00001 0.00000 0.00000 59 3PY -0.00001 0.00001 -0.00001 0.00000 0.00000 60 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 61 9 C 1S 0.00006 0.00015 0.00000 0.00000 0.00000 62 2S -0.00104 -0.00202 -0.00006 0.00000 0.00002 63 2PX -0.00124 -0.00246 -0.00124 0.00000 0.00008 64 2PY -0.00163 -0.00049 -0.00024 0.00000 0.00003 65 2PZ 0.00000 0.00000 0.00000 -0.00076 0.00000 66 3S -0.00380 -0.01105 0.00118 0.00000 0.00042 67 3PX -0.00211 -0.00239 -0.00132 0.00000 0.00038 68 3PY -0.00317 0.00252 -0.00016 0.00000 0.00005 69 3PZ 0.00000 0.00000 0.00000 -0.00273 0.00000 70 4XX -0.00018 -0.00012 -0.00012 0.00000 0.00000 71 4YY 0.00018 0.00024 0.00006 0.00000 0.00000 72 4ZZ -0.00001 0.00001 0.00000 0.00000 0.00000 73 4XY 0.00006 0.00014 0.00006 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S -0.00037 -0.00026 -0.00005 -0.00021 0.00000 77 2S -0.00098 0.00019 -0.00027 0.00004 -0.00001 78 3PX -0.00001 -0.00001 -0.00001 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 81 11 H 1S -0.00037 -0.00026 -0.00005 -0.00021 0.00000 82 2S -0.00098 0.00019 -0.00027 0.00004 -0.00001 83 3PX -0.00001 -0.00001 -0.00001 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 86 12 C 1S 0.00006 0.00000 0.00008 0.00009 0.00000 87 2S -0.00079 0.00000 -0.00091 -0.00104 0.00000 88 2PX 0.00000 -0.00043 0.00000 0.00000 0.00000 89 2PY -0.00338 0.00000 -0.00234 -0.00091 0.00000 90 2PZ -0.00010 0.00000 -0.00149 -0.00008 0.00000 91 3S -0.00143 0.00000 -0.00188 -0.00412 -0.00002 92 3PX 0.00000 -0.00123 0.00000 0.00000 0.00000 93 3PY -0.00754 0.00000 -0.00265 -0.00096 -0.00003 94 3PZ 0.00094 0.00000 -0.00167 0.00004 -0.00003 95 4XX -0.00002 0.00000 -0.00006 0.00000 0.00000 96 4YY 0.00022 0.00000 0.00040 0.00014 0.00000 97 4ZZ -0.00011 0.00000 -0.00023 -0.00003 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 100 4YZ -0.00004 0.00000 0.00002 0.00000 0.00000 101 13 H 1S -0.00038 -0.00021 -0.00040 0.00009 0.00000 102 2S -0.00133 0.00012 -0.00075 0.00033 0.00004 103 3PX -0.00001 0.00000 -0.00001 0.00000 0.00000 104 3PY -0.00001 0.00001 -0.00001 0.00000 0.00000 105 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 106 14 H 1S 0.00009 0.00000 0.00016 0.00001 0.00000 107 2S 0.00095 0.00001 0.00153 0.00031 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 15 H 1S -0.00037 -0.00006 -0.00005 -0.00040 0.00000 112 2S -0.00116 -0.00008 -0.00039 0.00018 -0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 -0.00001 0.00002 0.00000 115 3PZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 116 16 N 1S 0.00088 -0.00001 -0.00011 0.00000 0.00000 117 2S -0.01319 0.00018 0.00134 0.00000 -0.00017 118 2PX 0.00086 -0.00267 0.00270 0.00000 0.00005 119 2PY 0.00732 0.00253 0.01296 0.00000 -0.00046 120 2PZ 0.00000 0.00000 0.00000 -0.00230 0.00000 121 3S -0.04404 0.00073 0.00338 0.00000 -0.00090 122 3PX -0.00031 -0.00345 0.00386 0.00000 -0.00040 123 3PY 0.00337 0.00362 0.00879 0.00000 -0.00124 124 3PZ 0.00000 0.00000 0.00000 -0.00176 0.00000 125 4XX -0.00055 -0.00039 0.00007 0.00000 0.00003 126 4YY 0.00347 0.00082 0.00049 0.00000 -0.00010 127 4ZZ -0.00094 0.00001 -0.00072 0.00000 0.00000 128 4XY 0.00034 0.00044 0.00016 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00008 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00093 0.00000 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00001 0.00000 0.00002 0.00000 0.00000 133 2PX 0.00004 0.00003 0.00009 0.00000 0.00000 134 2PY 0.00006 0.00007 0.00005 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00038 0.00059 0.00034 0.00000 -0.00001 137 3PX 0.00032 0.00038 0.00045 0.00000 0.00000 138 3PY 0.00003 0.00081 -0.00017 0.00000 -0.00001 139 3PZ 0.00000 0.00000 0.00000 0.00005 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00001 -0.00001 0.00000 0.00000 152 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 153 3PY -0.00002 -0.00002 -0.00003 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00211 12 4ZZ -0.00011 0.00136 13 4XY 0.00000 0.00000 0.00082 14 4XZ 0.00000 0.00000 0.00000 0.00053 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00093 16 2 H 1S -0.00121 0.00167 0.00031 0.00123 0.00184 17 2S -0.00120 0.00197 0.00006 0.00021 0.00035 18 3PX -0.00003 -0.00004 -0.00001 -0.00001 0.00002 19 3PY 0.00000 -0.00003 0.00000 0.00004 -0.00001 20 3PZ -0.00008 0.00002 0.00002 0.00001 0.00002 21 3 H 1S -0.00111 -0.00118 0.00002 0.00000 0.00000 22 2S -0.00210 -0.00217 0.00000 0.00000 0.00000 23 3PX -0.00005 -0.00005 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 -0.00005 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 26 4 H 1S -0.00121 0.00167 0.00031 0.00123 0.00184 27 2S -0.00120 0.00197 0.00006 0.00021 0.00035 28 3PX -0.00003 -0.00004 -0.00001 -0.00001 0.00002 29 3PY 0.00000 -0.00003 0.00000 0.00004 -0.00001 30 3PZ -0.00008 0.00002 0.00002 0.00001 0.00002 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00001 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00002 0.00002 0.00000 0.00000 0.00007 35 2PZ 0.00001 0.00000 0.00000 0.00000 0.00003 36 3S -0.00013 0.00012 0.00000 0.00000 0.00007 37 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 38 3PY -0.00005 0.00022 0.00000 0.00000 0.00015 39 3PZ -0.00002 0.00003 0.00000 0.00000 0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00002 0.00005 0.00000 0.00000 -0.00003 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00001 -0.00001 0.00000 0.00000 -0.00001 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S -0.00005 0.00000 0.00000 0.00001 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00000 0.00001 0.00000 0.00000 63 2PX -0.00003 0.00000 0.00006 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 -0.00020 -0.00004 -0.00007 0.00000 0.00000 67 3PX -0.00031 0.00000 0.00007 0.00000 0.00000 68 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00001 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00002 -0.00002 0.00001 -0.00001 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00002 -0.00002 0.00001 -0.00001 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00001 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00002 0.00002 0.00000 0.00000 0.00007 90 2PZ 0.00001 0.00000 0.00000 0.00000 0.00003 91 3S -0.00013 0.00012 0.00000 0.00000 0.00007 92 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 93 3PY -0.00005 0.00022 0.00000 0.00000 0.00015 94 3PZ -0.00002 0.00003 0.00000 0.00000 0.00003 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00005 0.00000 0.00000 0.00001 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 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 -0.00001 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00002 0.00005 0.00000 0.00000 -0.00003 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 16 N 1S -0.00009 0.00000 -0.00003 0.00000 0.00000 117 2S 0.00261 -0.00017 0.00076 0.00000 0.00000 118 2PX 0.00142 -0.00004 0.00010 0.00000 0.00000 119 2PY 0.00335 -0.00064 0.00221 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00006 0.00111 121 3S 0.00589 -0.00135 0.00078 0.00000 0.00000 122 3PX 0.00150 -0.00022 0.00032 0.00000 0.00000 123 3PY 0.00367 -0.00276 0.00078 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00010 0.00126 125 4XX -0.00010 0.00000 0.00000 0.00000 0.00000 126 4YY 0.00002 -0.00002 0.00002 0.00000 0.00000 127 4ZZ -0.00002 0.00002 -0.00003 0.00000 0.00000 128 4XY 0.00001 -0.00003 -0.00001 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 130 4YZ 0.00000 0.00000 0.00000 0.00003 -0.00013 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21387 17 2S 0.09097 0.09938 18 3PX 0.00000 0.00000 0.00016 19 3PY 0.00000 0.00000 0.00000 0.00021 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 21 3 H 1S -0.00039 -0.00521 0.00008 0.00000 0.00000 22 2S -0.00503 -0.01213 0.00025 -0.00002 -0.00005 23 3PX 0.00003 -0.00002 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00005 0.00000 0.00000 0.00000 25 3PZ 0.00004 0.00014 0.00000 0.00000 0.00000 26 4 H 1S -0.00040 -0.00530 0.00000 0.00000 0.00008 27 2S -0.00530 -0.01261 0.00000 0.00000 0.00016 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00008 0.00016 0.00000 0.00000 0.00001 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00012 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 34 2PY -0.00002 -0.00013 0.00000 0.00000 0.00000 35 2PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 36 3S -0.00038 -0.00130 0.00000 -0.00002 0.00000 37 3PX -0.00007 -0.00009 0.00000 0.00000 0.00000 38 3PY -0.00049 -0.00014 0.00000 -0.00002 0.00000 39 3PZ 0.00002 -0.00011 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00002 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 -0.00001 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00032 0.00000 0.00000 0.00000 47 2S 0.00030 0.00246 0.00000 0.00001 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00001 0.00002 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 57 2S -0.00003 -0.00034 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 63 2PX -0.00001 -0.00027 0.00000 0.00000 0.00000 64 2PY -0.00001 -0.00005 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 66 3S -0.00061 -0.00172 -0.00001 -0.00002 -0.00001 67 3PX -0.00013 -0.00038 -0.00001 -0.00001 0.00000 68 3PY 0.00014 0.00052 0.00002 0.00000 0.00000 69 3PZ -0.00025 -0.00018 0.00001 0.00000 0.00000 70 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00003 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 77 2S -0.00004 -0.00039 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00030 0.00000 0.00000 0.00000 82 2S 0.00040 0.00272 0.00001 0.00001 0.00000 83 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00008 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00027 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00012 0.00000 0.00000 0.00000 91 3S 0.00009 0.00099 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00009 0.00137 0.00000 0.00000 0.00000 94 3PZ 0.00009 0.00064 0.00000 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 102 2S 0.00000 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 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00017 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 15 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 117 2S -0.00006 -0.00098 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 119 2PY -0.00023 -0.00363 0.00000 0.00002 0.00000 120 2PZ -0.00006 -0.00108 0.00000 0.00000 0.00000 121 3S -0.00192 -0.00459 0.00000 0.00004 -0.00002 122 3PX -0.00008 -0.00005 -0.00001 0.00001 0.00000 123 3PY -0.00386 -0.01048 0.00001 0.00020 -0.00004 124 3PZ -0.00035 -0.00214 0.00000 0.00000 0.00000 125 4XX -0.00001 -0.00014 0.00000 0.00000 0.00000 126 4YY 0.00006 0.00010 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00017 0.00000 0.00000 0.00000 128 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00007 0.00023 0.00000 0.00000 0.00000 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 0.00002 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00005 0.00000 0.00000 0.00000 138 3PY 0.00001 0.00006 0.00000 0.00000 0.00000 139 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21331 22 2S 0.08941 0.09541 23 3PX 0.00000 0.00000 0.00051 24 3PY 0.00000 0.00000 0.00000 0.00009 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 26 4 H 1S -0.00039 -0.00503 0.00003 0.00001 0.00004 27 2S -0.00521 -0.01213 -0.00002 0.00005 0.00014 28 3PX 0.00008 0.00025 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00013 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 34 2PY -0.00001 -0.00019 0.00000 0.00000 0.00000 35 2PZ -0.00001 -0.00011 0.00000 0.00000 0.00000 36 3S -0.00036 -0.00120 -0.00001 -0.00001 -0.00001 37 3PX -0.00021 0.00015 0.00000 0.00001 0.00001 38 3PY -0.00015 -0.00009 -0.00001 -0.00001 0.00000 39 3PZ -0.00024 -0.00054 0.00000 -0.00001 0.00000 40 4XX 0.00000 0.00004 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 47 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00001 -0.00001 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00030 0.00000 0.00000 0.00000 57 2S 0.00028 0.00235 0.00000 0.00001 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00011 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00029 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00015 0.00173 0.00000 0.00000 0.00000 67 3PX 0.00013 0.00132 0.00000 0.00000 0.00000 68 3PY -0.00005 -0.00012 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00001 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 10 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 82 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00013 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 89 2PY -0.00001 -0.00019 0.00000 0.00000 0.00000 90 2PZ -0.00001 -0.00011 0.00000 0.00000 0.00000 91 3S -0.00036 -0.00120 -0.00001 -0.00001 -0.00001 92 3PX -0.00021 0.00015 0.00000 0.00001 0.00001 93 3PY -0.00015 -0.00009 -0.00001 -0.00001 0.00000 94 3PZ -0.00024 -0.00054 0.00000 -0.00001 0.00000 95 4XX 0.00000 0.00004 0.00000 0.00000 0.00000 96 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 97 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00030 0.00000 0.00000 0.00000 102 2S 0.00028 0.00235 0.00000 0.00001 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 -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 15 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 112 2S -0.00003 -0.00032 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 16 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 117 2S -0.00007 -0.00111 0.00000 0.00000 0.00000 118 2PX -0.00017 -0.00281 0.00000 0.00000 0.00000 119 2PY -0.00011 -0.00164 0.00000 0.00001 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S -0.00220 -0.00547 -0.00004 0.00005 0.00000 122 3PX -0.00150 -0.00598 0.00001 0.00007 0.00000 123 3PY -0.00241 -0.00541 0.00000 0.00010 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00007 0.00067 0.00000 0.00000 0.00000 126 4YY -0.00002 -0.00035 0.00000 0.00000 0.00000 127 4ZZ 0.00000 -0.00010 0.00000 0.00000 0.00000 128 4XY 0.00010 0.00019 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 -0.00007 0.00000 0.00000 0.00000 137 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 138 3PY 0.00000 -0.00007 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21387 27 2S 0.09097 0.09938 28 3PX 0.00000 0.00000 0.00016 29 3PY 0.00000 0.00000 0.00000 0.00021 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00008 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00027 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00012 0.00000 0.00000 0.00000 36 3S 0.00009 0.00099 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00009 0.00137 0.00000 0.00000 0.00000 39 3PZ 0.00009 0.00064 0.00000 0.00000 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00001 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 6 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 57 2S 0.00000 0.00002 0.00000 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00015 0.00000 0.00000 0.00000 63 2PX -0.00001 -0.00027 0.00000 0.00000 0.00000 64 2PY -0.00001 -0.00005 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 66 3S -0.00061 -0.00172 -0.00001 -0.00002 -0.00001 67 3PX -0.00013 -0.00038 -0.00001 -0.00001 0.00000 68 3PY 0.00014 0.00052 0.00002 0.00000 0.00000 69 3PZ -0.00025 -0.00018 0.00001 0.00000 0.00000 70 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00003 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00030 0.00000 0.00000 0.00000 77 2S 0.00040 0.00272 0.00001 0.00001 0.00000 78 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 82 2S -0.00004 -0.00039 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00012 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 89 2PY -0.00002 -0.00013 0.00000 0.00000 0.00000 90 2PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 91 3S -0.00038 -0.00130 0.00000 -0.00002 0.00000 92 3PX -0.00007 -0.00009 0.00000 0.00000 0.00000 93 3PY -0.00049 -0.00014 0.00000 -0.00002 0.00000 94 3PZ 0.00002 -0.00011 0.00000 0.00000 0.00000 95 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 96 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 102 2S -0.00003 -0.00034 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 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 0.00002 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 15 H 1S 0.00000 0.00032 0.00000 0.00000 0.00000 112 2S 0.00030 0.00246 0.00000 0.00001 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 117 2S -0.00006 -0.00098 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 119 2PY -0.00023 -0.00363 0.00000 0.00002 0.00000 120 2PZ -0.00006 -0.00108 0.00000 0.00000 0.00000 121 3S -0.00192 -0.00459 0.00000 0.00004 -0.00002 122 3PX -0.00008 -0.00005 -0.00001 0.00001 0.00000 123 3PY -0.00386 -0.01048 0.00001 0.00020 -0.00004 124 3PZ -0.00035 -0.00214 0.00000 0.00000 0.00000 125 4XX -0.00001 -0.00014 0.00000 0.00000 0.00000 126 4YY 0.00006 0.00010 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00017 0.00000 0.00000 0.00000 128 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00007 0.00023 0.00000 0.00000 0.00000 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00000 0.00002 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00005 0.00000 0.00000 0.00000 138 3PY 0.00001 0.00006 0.00000 0.00000 0.00000 139 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 C 1S 2.05266 32 2S -0.01294 0.31529 33 2PX 0.00000 0.00000 0.42328 34 2PY 0.00000 0.00000 0.00000 0.41264 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.34222 36 3S -0.03293 0.23484 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10847 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.10472 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.06762 40 4XX -0.00112 -0.00536 0.00000 0.00000 0.00000 41 4YY -0.00111 -0.00559 0.00000 0.00000 0.00000 42 4ZZ -0.00110 -0.00599 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 6 H 1S -0.00191 0.03113 0.01165 0.02521 0.06358 47 2S -0.00098 0.01436 0.00625 0.01335 0.03313 48 3PX -0.00003 0.00036 0.00055 0.00021 0.00033 49 3PY -0.00007 0.00077 0.00021 0.00012 0.00075 50 3PZ -0.00016 0.00195 0.00053 0.00114 0.00098 51 7 H 1S -0.00194 0.03139 0.01247 0.08836 0.00002 52 2S -0.00091 0.01354 0.00595 0.04235 0.00001 53 3PX -0.00003 0.00040 0.00050 0.00063 0.00000 54 3PY -0.00023 0.00271 0.00078 0.00216 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00083 56 8 H 1S -0.00192 0.03152 0.10042 0.00001 0.00012 57 2S -0.00103 0.01514 0.05173 0.00001 0.00007 58 3PX -0.00026 0.00309 0.00297 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00105 0.00000 60 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00085 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00004 -0.00016 -0.00001 -0.00002 63 2PX 0.00000 -0.00011 -0.00038 -0.00007 -0.00021 64 2PY 0.00000 -0.00002 -0.00005 0.00000 -0.00004 65 2PZ 0.00000 -0.00006 -0.00014 -0.00004 -0.00001 66 3S 0.00004 -0.00038 -0.00276 0.00031 -0.00028 67 3PX 0.00006 -0.00072 -0.00307 -0.00014 -0.00121 68 3PY 0.00001 -0.00007 0.00020 -0.00032 -0.00052 69 3PZ 0.00009 -0.00107 -0.00047 -0.00035 -0.00008 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 0.00001 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00001 0.00000 0.00001 74 4XZ 0.00000 0.00001 0.00004 0.00001 0.00002 75 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00007 0.00019 0.00006 0.00011 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 82 2S 0.00000 -0.00006 -0.00007 0.00002 -0.00006 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00004 0.00000 0.00000 -0.00020 88 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 -0.00002 0.00000 90 2PZ 0.00000 -0.00020 0.00000 0.00000 -0.00090 91 3S 0.00006 -0.00079 0.00000 0.00000 -0.00344 92 3PX 0.00000 0.00000 -0.00048 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 -0.00004 0.00000 94 3PZ 0.00017 -0.00195 0.00000 0.00000 -0.00486 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 97 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00014 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 102 2S 0.00000 -0.00014 0.00015 0.00000 -0.00032 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 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 107 2S 0.00000 -0.00011 0.00000 0.00008 -0.00028 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00008 0.00000 0.00000 0.00038 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 16 N 1S 0.00000 -0.00007 -0.00009 -0.00017 -0.00054 117 2S -0.00002 0.00135 0.00199 0.00379 0.01155 118 2PX -0.00004 0.00156 -0.00056 0.00211 0.00603 119 2PY -0.00009 0.00330 0.00206 0.00076 0.01238 120 2PZ -0.00026 0.00993 0.00618 0.01238 0.02710 121 3S 0.00024 -0.00390 0.00474 0.00702 0.02620 122 3PX -0.00023 0.00234 -0.00040 0.00290 0.00724 123 3PY -0.00048 0.00488 0.00235 -0.00279 0.01532 124 3PZ -0.00157 0.01554 0.00795 0.01494 0.01736 125 4XX 0.00000 -0.00025 0.00000 -0.00005 -0.00018 126 4YY 0.00000 -0.00012 0.00010 -0.00022 0.00015 127 4ZZ -0.00005 0.00118 0.00070 0.00150 -0.00086 128 4XY -0.00001 0.00015 0.00009 0.00000 0.00033 129 4XZ -0.00003 0.00046 0.00026 0.00036 0.00051 130 4YZ -0.00006 0.00097 0.00037 -0.00009 0.00110 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 133 2PX 0.00000 -0.00001 -0.00002 -0.00001 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 136 3S 0.00000 -0.00007 0.00007 0.00010 0.00000 137 3PX 0.00002 -0.00044 -0.00041 0.00004 0.00015 138 3PY 0.00000 -0.00006 -0.00021 -0.00012 0.00002 139 3PZ 0.00000 -0.00002 -0.00009 -0.00002 0.00001 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 152 3PX 0.00000 -0.00001 -0.00002 -0.00003 0.00000 153 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 154 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.30468 37 3PX 0.00000 0.08899 38 3PY 0.00000 0.00000 0.08742 39 3PZ 0.00000 0.00000 0.00000 0.04635 40 4XX -0.00302 0.00000 0.00000 0.00000 0.00149 41 4YY -0.00345 0.00000 0.00000 0.00000 -0.00009 42 4ZZ -0.00644 0.00000 0.00000 0.00000 -0.00012 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 6 H 1S 0.04376 0.00840 0.01821 0.03541 -0.00109 47 2S 0.02258 0.00685 0.01492 0.02954 -0.00154 48 3PX 0.00022 0.00044 0.00006 0.00005 -0.00001 49 3PY 0.00049 0.00006 0.00022 0.00011 -0.00002 50 3PZ 0.00105 0.00012 0.00026 -0.00009 -0.00006 51 7 H 1S 0.04699 0.00915 0.05557 0.00003 -0.00108 52 2S 0.02416 0.00700 0.04073 0.00003 -0.00137 53 3PX 0.00025 0.00042 0.00014 0.00000 -0.00001 54 3PY 0.00156 0.00020 0.00006 0.00000 -0.00008 55 3PZ 0.00000 0.00000 0.00000 0.00041 0.00000 56 8 H 1S 0.04371 0.06251 0.00003 0.00019 0.00497 57 2S 0.02342 0.05083 0.00003 0.00015 0.00407 58 3PX 0.00175 0.00018 0.00000 0.00000 0.00007 59 3PY 0.00000 0.00000 0.00064 0.00000 0.00000 60 3PZ 0.00000 -0.00001 0.00000 0.00041 0.00000 61 9 C 1S 0.00006 0.00017 0.00000 0.00000 0.00000 62 2S -0.00084 -0.00214 -0.00006 0.00007 0.00002 63 2PX -0.00135 -0.00234 -0.00030 -0.00100 0.00007 64 2PY -0.00031 -0.00025 -0.00009 -0.00040 0.00001 65 2PZ -0.00129 -0.00081 -0.00049 -0.00007 0.00002 66 3S -0.00157 -0.00625 0.00128 0.00012 0.00023 67 3PX -0.00121 -0.00380 0.00026 -0.00077 0.00042 68 3PY -0.00034 0.00035 -0.00106 -0.00114 0.00002 69 3PZ -0.00375 -0.00078 -0.00096 0.00005 0.00015 70 4XX -0.00011 -0.00014 -0.00008 -0.00009 0.00000 71 4YY 0.00000 0.00003 0.00001 0.00001 0.00000 72 4ZZ 0.00009 0.00017 0.00003 0.00003 0.00000 73 4XY -0.00001 0.00002 -0.00002 0.00002 0.00000 74 4XZ 0.00004 0.00010 0.00002 0.00003 0.00000 75 4YZ 0.00002 0.00005 -0.00001 0.00000 0.00000 76 10 H 1S 0.00006 0.00008 0.00005 0.00008 0.00000 77 2S 0.00071 0.00114 0.00043 0.00059 -0.00002 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S -0.00034 -0.00040 -0.00027 0.00002 0.00000 82 2S -0.00097 -0.00037 -0.00021 -0.00013 -0.00001 83 3PX -0.00001 -0.00001 0.00000 0.00000 0.00000 84 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 C 1S 0.00006 0.00000 0.00000 0.00017 0.00000 87 2S -0.00079 0.00000 0.00000 -0.00195 0.00000 88 2PX 0.00000 -0.00048 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 -0.00004 0.00000 0.00000 90 2PZ -0.00344 0.00000 0.00000 -0.00486 0.00000 91 3S -0.00164 0.00000 0.00000 -0.00626 -0.00002 92 3PX 0.00000 -0.00154 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00026 0.00000 0.00000 94 3PZ -0.00626 0.00000 0.00000 -0.00563 -0.00005 95 4XX -0.00002 0.00000 0.00000 -0.00005 0.00000 96 4YY 0.00002 0.00000 0.00000 -0.00008 0.00000 97 4ZZ 0.00006 0.00000 0.00000 0.00039 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 101 13 H 1S -0.00042 -0.00024 0.00000 -0.00034 0.00000 102 2S -0.00153 0.00016 0.00000 -0.00053 0.00004 103 3PX -0.00001 0.00000 0.00000 -0.00001 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ -0.00001 0.00001 0.00000 -0.00002 0.00000 106 14 H 1S -0.00031 -0.00007 -0.00012 -0.00031 0.00000 107 2S -0.00111 -0.00012 0.00010 -0.00036 -0.00001 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 110 3PZ -0.00001 0.00000 0.00001 -0.00002 0.00000 111 15 H 1S 0.00009 0.00001 0.00001 0.00016 0.00000 112 2S 0.00103 0.00001 0.00002 0.00187 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 16 N 1S 0.00084 -0.00001 0.00001 -0.00010 0.00000 117 2S -0.01251 0.00017 0.00004 0.00110 -0.00017 118 2PX 0.00062 -0.00260 0.00089 0.00202 0.00005 119 2PY 0.00158 0.00064 -0.00239 0.00377 -0.00012 120 2PZ 0.00515 0.00207 0.00391 0.00529 -0.00036 121 3S -0.04545 0.00072 -0.00176 0.00357 -0.00088 122 3PX -0.00028 -0.00297 0.00163 0.00297 -0.00039 123 3PY 0.00002 0.00084 -0.00526 0.00574 -0.00030 124 3PZ 0.00228 0.00309 0.00534 0.00051 -0.00105 125 4XX -0.00059 -0.00039 0.00005 0.00006 0.00002 126 4YY 0.00004 0.00017 -0.00065 0.00057 -0.00001 127 4ZZ 0.00216 0.00058 0.00123 -0.00063 -0.00006 128 4XY 0.00008 0.00012 0.00001 0.00008 0.00000 129 4XZ 0.00025 0.00033 0.00010 0.00005 0.00000 130 4YZ 0.00055 0.00010 0.00013 0.00011 -0.00003 131 17 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 132 2S -0.00008 -0.00027 -0.00004 -0.00008 0.00000 133 2PX -0.00071 -0.00008 -0.00035 -0.00001 0.00000 134 2PY 0.00002 -0.00003 -0.00007 -0.00005 0.00000 135 2PZ -0.00006 0.00028 -0.00012 0.00001 0.00000 136 3S -0.00013 0.00038 0.00039 0.00003 -0.00001 137 3PX -0.00316 -0.00027 -0.00057 0.00073 0.00003 138 3PY 0.00005 -0.00060 -0.00073 0.00011 0.00001 139 3PZ 0.00015 0.00092 -0.00034 -0.00002 0.00001 140 4XX 0.00002 -0.00001 0.00002 -0.00001 0.00000 141 4YY -0.00002 -0.00001 -0.00001 0.00000 0.00000 142 4ZZ 0.00001 0.00002 0.00000 0.00000 0.00000 143 4XY 0.00000 -0.00002 -0.00001 0.00000 0.00000 144 4XZ 0.00000 0.00001 0.00001 0.00000 0.00000 145 4YZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00001 -0.00001 -0.00001 0.00000 0.00000 148 2PX -0.00003 0.00001 -0.00007 0.00001 0.00000 149 2PY 0.00001 -0.00001 0.00001 0.00000 0.00000 150 2PZ 0.00000 0.00002 -0.00003 0.00000 0.00000 151 3S -0.00021 -0.00033 -0.00009 0.00003 0.00000 152 3PX -0.00035 0.00000 -0.00058 0.00010 0.00000 153 3PY 0.00014 -0.00013 0.00007 0.00003 0.00000 154 3PZ 0.00000 0.00015 -0.00022 0.00000 0.00000 155 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00123 42 4ZZ -0.00002 0.00165 43 4XY 0.00000 0.00000 0.00062 44 4XZ 0.00000 0.00000 0.00000 0.00073 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00128 46 6 H 1S -0.00075 0.00082 0.00047 0.00104 0.00228 47 2S -0.00069 0.00145 0.00008 0.00019 0.00041 48 3PX -0.00003 -0.00003 0.00000 -0.00002 0.00002 49 3PY 0.00000 -0.00007 0.00000 0.00002 0.00000 50 3PZ -0.00005 0.00001 0.00003 0.00002 0.00004 51 7 H 1S 0.00323 -0.00115 0.00158 0.00000 0.00000 52 2S 0.00290 -0.00202 0.00027 0.00000 0.00000 53 3PX -0.00003 -0.00002 -0.00002 0.00000 0.00000 54 3PY 0.00004 -0.00004 0.00005 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00002 -0.00008 56 8 H 1S -0.00116 -0.00112 0.00000 0.00002 0.00000 57 2S -0.00216 -0.00209 0.00000 0.00000 0.00000 58 3PX -0.00005 -0.00005 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 -0.00007 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 61 9 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 -0.00002 0.00001 0.00004 -0.00001 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 -0.00008 -0.00007 0.00000 -0.00003 -0.00001 67 3PX -0.00010 -0.00025 0.00002 0.00003 -0.00004 68 3PY -0.00001 0.00000 -0.00001 0.00000 0.00000 69 3PZ -0.00001 -0.00002 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00001 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S -0.00001 0.00002 0.00000 -0.00001 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00002 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ -0.00001 0.00014 0.00000 0.00000 0.00000 91 3S 0.00002 0.00006 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 94 3PZ -0.00008 0.00039 0.00000 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 -0.00005 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 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00004 -0.00004 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00001 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 16 N 1S 0.00000 -0.00004 -0.00001 -0.00002 -0.00005 117 2S -0.00006 0.00134 0.00019 0.00056 0.00116 118 2PX 0.00005 0.00078 0.00002 0.00007 0.00054 119 2PY -0.00013 0.00159 0.00003 0.00056 0.00005 120 2PZ -0.00007 0.00022 0.00056 0.00110 0.00222 121 3S -0.00002 0.00350 0.00019 0.00059 0.00121 122 3PX 0.00002 0.00095 0.00007 0.00022 0.00027 123 3PY -0.00074 0.00195 -0.00002 0.00029 -0.00006 124 3PZ 0.00000 0.00047 0.00029 0.00032 0.00064 125 4XX -0.00002 -0.00006 0.00000 0.00000 -0.00003 126 4YY 0.00002 -0.00008 0.00000 -0.00002 0.00000 127 4ZZ -0.00007 0.00007 0.00003 -0.00003 -0.00006 128 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 129 4XZ -0.00003 -0.00002 0.00000 -0.00001 0.00005 130 4YZ 0.00000 -0.00005 0.00000 0.00005 0.00003 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00002 -0.00001 0.00001 -0.00001 0.00000 137 3PX 0.00002 -0.00002 0.00001 -0.00001 0.00000 138 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.21391 47 2S 0.09146 0.10019 48 3PX 0.00000 0.00000 0.00015 49 3PY 0.00000 0.00000 0.00000 0.00018 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00039 51 7 H 1S -0.00040 -0.00521 0.00000 0.00008 0.00000 52 2S -0.00491 -0.01162 0.00000 0.00021 -0.00005 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00005 0.00003 0.00000 0.00000 0.00000 55 3PZ 0.00004 0.00014 0.00000 0.00000 0.00000 56 8 H 1S -0.00039 -0.00531 0.00008 0.00000 0.00000 57 2S -0.00510 -0.01250 0.00024 -0.00002 -0.00005 58 3PX 0.00003 -0.00002 0.00000 0.00000 0.00000 59 3PY 0.00001 0.00005 0.00000 0.00000 0.00000 60 3PZ 0.00004 0.00014 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 63 2PX -0.00001 -0.00025 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 65 2PZ -0.00001 0.00004 0.00000 0.00000 0.00000 66 3S -0.00008 -0.00031 -0.00001 0.00000 -0.00001 67 3PX -0.00016 -0.00052 -0.00001 0.00000 -0.00001 68 3PY 0.00008 0.00013 0.00000 0.00000 0.00000 69 3PZ -0.00033 0.00031 0.00001 0.00000 -0.00001 70 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 0.00001 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00027 0.00000 0.00000 0.00000 82 2S 0.00037 0.00245 0.00001 0.00000 0.00001 83 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00008 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00038 0.00000 0.00000 0.00000 91 3S 0.00009 0.00103 0.00000 0.00000 0.00000 92 3PX 0.00001 0.00001 0.00000 0.00000 0.00000 93 3PY 0.00001 0.00002 0.00000 0.00000 0.00000 94 3PZ 0.00016 0.00187 0.00000 0.00000 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 102 2S 0.00000 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 14 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 0.00002 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00018 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 16 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 117 2S -0.00006 -0.00096 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 120 2PZ -0.00029 -0.00472 0.00000 0.00000 0.00002 121 3S -0.00233 -0.00532 0.00000 0.00001 -0.00001 122 3PX -0.00006 -0.00004 -0.00001 0.00000 0.00000 123 3PY -0.00013 -0.00011 0.00000 -0.00002 0.00001 124 3PZ -0.00409 -0.01245 0.00001 0.00002 0.00017 125 4XX -0.00001 -0.00014 0.00000 0.00000 0.00000 126 4YY -0.00001 -0.00017 0.00000 0.00000 0.00000 127 4ZZ 0.00016 0.00074 0.00000 0.00000 0.00001 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 130 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00001 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 135 2PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 136 3S -0.00003 -0.00023 0.00000 0.00000 0.00000 137 3PX -0.00008 -0.00022 0.00000 0.00000 0.00000 138 3PY -0.00006 -0.00025 0.00000 0.00000 0.00000 139 3PZ -0.00001 -0.00027 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 -0.00002 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00003 0.00000 0.00000 0.00000 153 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 154 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.21227 52 2S 0.08369 0.08877 53 3PX 0.00000 0.00000 0.00017 54 3PY 0.00000 0.00000 0.00000 0.00047 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 56 8 H 1S -0.00039 -0.00469 0.00008 0.00001 0.00000 57 2S -0.00506 -0.01088 0.00023 -0.00007 0.00000 58 3PX 0.00003 -0.00001 0.00000 0.00000 0.00000 59 3PY 0.00005 0.00017 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00008 0.00000 0.00000 0.00000 63 2PX -0.00001 -0.00024 0.00000 0.00000 0.00000 64 2PY -0.00001 -0.00018 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00011 0.00000 0.00000 0.00000 66 3S -0.00049 -0.00150 0.00000 -0.00001 0.00000 67 3PX -0.00035 -0.00081 -0.00001 -0.00001 0.00000 68 3PY -0.00053 -0.00148 0.00001 -0.00001 -0.00001 69 3PZ -0.00003 -0.00025 0.00000 -0.00001 0.00000 70 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00003 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00002 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 77 2S 0.00000 0.00009 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 82 2S -0.00002 -0.00022 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00011 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00008 0.00000 0.00000 0.00000 90 2PZ -0.00001 -0.00028 0.00000 0.00000 0.00000 91 3S -0.00031 -0.00111 0.00000 0.00000 -0.00001 92 3PX -0.00007 -0.00012 0.00000 0.00000 0.00000 93 3PY -0.00012 0.00010 0.00000 0.00000 0.00001 94 3PZ -0.00031 -0.00036 0.00000 -0.00001 -0.00002 95 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00004 0.00000 0.00000 0.00000 97 4ZZ 0.00000 -0.00004 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 102 2S -0.00004 -0.00030 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 14 H 1S 0.00000 0.00024 0.00000 0.00000 0.00000 107 2S 0.00024 0.00216 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 0.00002 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00001 0.00002 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 16 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 117 2S -0.00006 -0.00120 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 119 2PY -0.00020 -0.00325 0.00000 0.00000 0.00000 120 2PZ -0.00009 -0.00120 0.00000 0.00000 0.00001 121 3S -0.00169 -0.00509 0.00000 -0.00003 0.00003 122 3PX -0.00010 0.00001 -0.00002 0.00000 0.00000 123 3PY -0.00240 -0.00776 0.00000 0.00002 0.00008 124 3PZ -0.00173 -0.00399 0.00001 0.00003 0.00004 125 4XX -0.00001 -0.00013 0.00000 0.00000 0.00000 126 4YY 0.00008 0.00063 0.00000 0.00000 0.00000 127 4ZZ -0.00001 -0.00027 0.00000 0.00000 0.00000 128 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 129 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 130 4YZ 0.00007 0.00011 0.00000 0.00000 0.00000 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00023 0.00000 0.00000 0.00000 133 2PX -0.00001 0.00125 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 135 2PZ -0.00001 0.00038 0.00000 0.00000 0.00000 136 3S 0.00045 0.00155 0.00001 0.00000 0.00000 137 3PX 0.00019 0.00468 0.00004 0.00000 0.00003 138 3PY -0.00008 0.00004 0.00001 0.00000 0.00000 139 3PZ -0.00003 0.00131 0.00002 0.00000 0.00000 140 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 142 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00010 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00023 0.00000 0.00000 0.00000 149 2PY 0.00000 -0.00006 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00007 0.00000 0.00000 0.00000 151 3S -0.00001 0.00092 0.00000 0.00000 0.00000 152 3PX -0.00009 0.00108 0.00001 0.00000 0.00000 153 3PY 0.00000 -0.00032 0.00000 0.00000 0.00000 154 3PZ -0.00004 0.00034 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 156 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.21360 57 2S 0.08993 0.09658 58 3PX 0.00000 0.00000 0.00051 59 3PY 0.00000 0.00000 0.00000 0.00012 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00008 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00029 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 66 3S 0.00008 0.00099 0.00000 0.00000 0.00000 67 3PX 0.00022 0.00189 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00003 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00021 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 82 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00015 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PZ -0.00002 -0.00032 0.00000 0.00000 0.00000 91 3S -0.00042 -0.00153 -0.00001 0.00000 -0.00001 92 3PX -0.00024 0.00016 0.00000 0.00000 0.00001 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ -0.00034 -0.00053 -0.00001 0.00000 -0.00002 95 4XX 0.00000 0.00004 0.00000 0.00000 0.00000 96 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 97 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00033 0.00000 0.00000 0.00000 102 2S 0.00033 0.00258 0.00000 0.00000 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 0.00002 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 107 2S -0.00002 -0.00030 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00001 0.00002 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 16 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 117 2S -0.00007 -0.00119 0.00000 0.00000 0.00000 118 2PX -0.00017 -0.00274 0.00000 0.00000 0.00000 119 2PY -0.00003 -0.00042 0.00000 0.00000 0.00000 120 2PZ -0.00008 -0.00118 0.00000 0.00000 0.00001 121 3S -0.00239 -0.00601 -0.00005 0.00001 0.00004 122 3PX -0.00118 -0.00547 0.00001 0.00002 0.00005 123 3PY -0.00055 -0.00121 0.00000 -0.00001 0.00003 124 3PZ -0.00197 -0.00434 0.00000 0.00003 0.00004 125 4XX 0.00007 0.00067 0.00000 0.00000 0.00000 126 4YY -0.00001 -0.00015 0.00000 0.00000 0.00000 127 4ZZ -0.00001 -0.00028 0.00000 0.00000 0.00000 128 4XY 0.00003 0.00005 0.00000 0.00000 0.00000 129 4XZ 0.00007 0.00015 0.00000 0.00000 0.00000 130 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 136 3S 0.00000 -0.00006 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00013 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00006 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00001 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 9 C 1S 2.05186 62 2S -0.01246 0.31762 63 2PX 0.00000 0.00000 0.31717 64 2PY 0.00000 0.00000 0.00000 0.40348 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.45687 66 3S -0.03632 0.23942 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.05452 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.09742 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.12497 70 4XX -0.00110 -0.00545 0.00000 0.00000 0.00000 71 4YY -0.00109 -0.00529 0.00000 0.00000 0.00000 72 4ZZ -0.00107 -0.00542 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 10 H 1S -0.00188 0.03126 0.00754 0.02532 0.06784 77 2S -0.00089 0.01325 0.00371 0.01182 0.03280 78 3PX -0.00002 0.00023 0.00031 0.00020 0.00060 79 3PY -0.00006 0.00074 0.00015 0.00005 0.00136 80 3PZ -0.00018 0.00208 0.00042 0.00137 0.00050 81 11 H 1S -0.00188 0.03126 0.00754 0.02532 0.06784 82 2S -0.00089 0.01325 0.00371 0.01182 0.03280 83 3PX -0.00002 0.00023 0.00031 0.00020 0.00060 84 3PY -0.00006 0.00074 0.00015 0.00005 0.00136 85 3PZ -0.00018 0.00208 0.00042 0.00137 0.00050 86 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00004 -0.00011 -0.00002 -0.00006 88 2PX 0.00000 -0.00016 -0.00038 -0.00005 -0.00014 89 2PY 0.00000 -0.00001 -0.00007 0.00000 -0.00004 90 2PZ 0.00000 -0.00002 -0.00021 -0.00004 -0.00001 91 3S 0.00006 -0.00084 -0.00135 -0.00031 -0.00129 92 3PX 0.00017 -0.00214 -0.00234 -0.00025 -0.00081 93 3PY 0.00000 -0.00006 -0.00030 -0.00009 -0.00049 94 3PZ 0.00000 0.00007 -0.00100 -0.00040 -0.00007 95 4XX 0.00000 0.00002 0.00007 0.00001 0.00002 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00004 0.00000 0.00000 100 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00008 0.00029 0.00002 0.00005 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 14 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 107 2S 0.00000 -0.00008 -0.00024 -0.00018 -0.00011 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 15 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 112 2S 0.00000 -0.00014 -0.00025 -0.00001 0.00004 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 16 N 1S 0.00000 -0.00006 -0.00071 0.00000 0.00000 117 2S -0.00002 0.00132 0.01542 0.00003 0.00000 118 2PX -0.00038 0.01534 0.06640 0.00014 0.00000 119 2PY 0.00000 0.00001 0.00004 0.00011 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 121 3S 0.00037 -0.00347 0.03287 0.00019 0.00000 122 3PX -0.00209 0.02345 0.05746 0.00028 0.00000 123 3PY 0.00000 0.00000 0.00001 0.00213 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00179 125 4XX -0.00014 0.00293 0.00290 0.00000 0.00000 126 4YY 0.00000 -0.00027 -0.00065 0.00000 0.00000 127 4ZZ 0.00000 -0.00027 -0.00067 0.00000 0.00000 128 4XY 0.00000 0.00001 0.00000 0.00120 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00144 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 131 17 C 1S 0.00000 -0.00040 -0.00033 -0.00210 0.00000 132 2S -0.00037 0.01019 0.00549 0.03720 0.00000 133 2PX -0.00026 0.00449 0.00020 0.01622 0.00000 134 2PY -0.00134 0.02233 0.01490 0.05699 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00351 136 3S 0.00051 0.00235 0.00538 0.03670 0.00000 137 3PX 0.00025 0.00056 0.00163 0.00171 0.00000 138 3PY 0.00152 0.00051 0.00111 0.00217 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00211 140 4XX 0.00000 -0.00022 -0.00003 0.00013 0.00000 141 4YY -0.00017 0.00267 0.00114 -0.00010 0.00000 142 4ZZ 0.00000 -0.00023 -0.00007 -0.00062 0.00000 143 4XY -0.00006 0.00077 0.00006 0.00162 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00025 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 -0.00001 -0.00003 0.00000 148 2PX 0.00000 0.00000 -0.00001 -0.00006 0.00000 149 2PY 0.00000 -0.00005 -0.00004 -0.00022 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 151 3S 0.00000 0.00031 -0.00016 -0.00099 0.00000 152 3PX 0.00000 0.00003 -0.00001 -0.00125 0.00000 153 3PY 0.00006 -0.00107 -0.00076 -0.00342 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00046 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 -0.00001 0.00000 -0.00002 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.39735 67 3PX 0.00000 0.03752 68 3PY 0.00000 0.00000 0.09286 69 3PZ 0.00000 0.00000 0.00000 0.10675 70 4XX -0.00779 0.00000 0.00000 0.00000 0.00271 71 4YY -0.00465 0.00000 0.00000 0.00000 -0.00024 72 4ZZ -0.00207 0.00000 0.00000 0.00000 -0.00022 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.04611 0.00241 0.01533 0.04610 -0.00118 77 2S 0.02393 0.00211 0.01107 0.03518 -0.00176 78 3PX 0.00011 0.00018 0.00004 0.00014 -0.00001 79 3PY 0.00044 0.00003 0.00015 0.00032 -0.00002 80 3PZ 0.00126 0.00005 0.00029 -0.00005 -0.00006 81 11 H 1S 0.04611 0.00241 0.01533 0.04610 -0.00118 82 2S 0.02393 0.00211 0.01107 0.03518 -0.00176 83 3PX 0.00011 0.00018 0.00004 0.00014 -0.00001 84 3PY 0.00044 0.00003 0.00015 0.00032 -0.00002 85 3PZ 0.00126 0.00005 0.00029 -0.00005 -0.00006 86 12 C 1S 0.00004 0.00006 0.00001 0.00009 0.00000 87 2S -0.00038 -0.00072 -0.00007 -0.00107 0.00000 88 2PX -0.00276 -0.00307 0.00020 -0.00047 0.00000 89 2PY 0.00031 -0.00014 -0.00032 -0.00035 0.00000 90 2PZ -0.00028 -0.00121 -0.00052 -0.00008 0.00000 91 3S -0.00157 -0.00121 -0.00034 -0.00375 -0.00011 92 3PX -0.00625 -0.00380 0.00035 -0.00078 -0.00014 93 3PY 0.00128 0.00026 -0.00106 -0.00096 -0.00008 94 3PZ 0.00012 -0.00077 -0.00114 0.00005 -0.00009 95 4XX 0.00023 0.00042 0.00002 0.00015 0.00000 96 4YY -0.00008 -0.00010 -0.00001 -0.00001 0.00000 97 4ZZ -0.00007 -0.00025 0.00000 -0.00002 0.00000 98 4XY 0.00000 0.00002 -0.00001 0.00000 0.00000 99 4XZ -0.00003 0.00003 0.00000 0.00000 0.00000 100 4YZ -0.00001 -0.00004 0.00000 0.00000 0.00000 101 13 H 1S 0.00008 0.00022 0.00000 0.00000 0.00000 102 2S 0.00099 0.00189 0.00003 0.00021 0.00001 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 14 H 1S -0.00049 -0.00035 -0.00053 -0.00003 0.00000 107 2S -0.00150 -0.00081 -0.00148 -0.00025 -0.00005 108 3PX 0.00000 -0.00001 0.00001 0.00000 0.00000 109 3PY -0.00001 -0.00001 -0.00001 -0.00001 0.00000 110 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 111 15 H 1S -0.00008 -0.00016 0.00008 -0.00033 0.00000 112 2S -0.00031 -0.00052 0.00013 0.00031 -0.00003 113 3PX -0.00001 -0.00001 0.00000 0.00001 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 116 16 N 1S 0.00094 0.00009 0.00000 0.00000 -0.00010 117 2S -0.01322 -0.00084 0.00004 0.00000 0.00318 118 2PX 0.00997 0.01928 0.00012 0.00000 0.00567 119 2PY -0.00014 0.00005 0.00085 0.00000 0.00001 120 2PZ 0.00000 0.00000 0.00000 -0.00189 0.00000 121 3S -0.05121 -0.00310 0.00021 0.00000 0.00730 122 3PX 0.00409 0.01516 0.00023 0.00000 0.00601 123 3PY -0.00031 0.00006 0.00336 0.00000 0.00002 124 3PZ 0.00000 0.00000 0.00000 -0.00138 0.00000 125 4XX 0.00443 0.00191 0.00000 0.00000 0.00004 126 4YY -0.00140 -0.00088 -0.00001 0.00000 -0.00005 127 4ZZ -0.00049 -0.00086 0.00000 0.00000 -0.00005 128 4XY 0.00000 0.00000 0.00077 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00099 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 C 1S 0.00288 0.00028 0.00048 0.00000 0.00001 132 2S -0.01769 -0.00036 0.00936 0.00000 -0.00038 133 2PX 0.00850 0.00184 0.00705 0.00000 -0.00007 134 2PY 0.04394 0.00966 0.02230 0.00000 -0.00069 135 2PZ 0.00000 0.00000 0.00000 0.00212 0.00000 136 3S -0.04310 0.00183 0.01539 0.00000 -0.00084 137 3PX -0.00730 0.00840 -0.00587 0.00000 -0.00064 138 3PY -0.04124 -0.00173 -0.00107 0.00000 0.00100 139 3PZ 0.00000 0.00000 0.00000 -0.00568 0.00000 140 4XX 0.00058 -0.00001 0.00143 0.00000 0.00003 141 4YY 0.00450 0.00036 0.00023 0.00000 -0.00019 142 4ZZ 0.00070 0.00012 0.00016 0.00000 0.00000 143 4XY 0.00021 0.00003 0.00019 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00015 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00106 0.00000 146 18 N 1S 0.00003 0.00002 0.00008 0.00000 0.00000 147 2S -0.00059 -0.00031 -0.00112 0.00000 0.00000 148 2PX -0.00074 -0.00001 -0.00254 0.00000 0.00000 149 2PY -0.00580 -0.00116 -0.00714 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 -0.00046 0.00000 151 3S 0.00094 -0.00094 -0.00252 0.00000 0.00001 152 3PX -0.00208 0.00061 -0.00658 0.00000 -0.00008 153 3PY -0.01994 -0.00306 -0.01587 0.00000 0.00024 154 3PZ 0.00000 0.00000 0.00000 -0.00213 0.00000 155 4XX 0.00012 -0.00001 0.00011 0.00000 0.00000 156 4YY -0.00074 -0.00007 -0.00066 0.00000 0.00000 157 4ZZ 0.00016 0.00005 0.00029 0.00000 0.00000 158 4XY -0.00018 0.00000 -0.00031 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 71 72 73 74 75 71 4YY 0.00160 72 4ZZ 0.00000 0.00133 73 4XY 0.00000 0.00000 0.00105 74 4XZ 0.00000 0.00000 0.00000 0.00071 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00123 76 10 H 1S -0.00104 0.00166 0.00026 0.00079 0.00225 77 2S -0.00081 0.00184 0.00005 0.00014 0.00043 78 3PX -0.00002 -0.00001 -0.00001 -0.00002 0.00003 79 3PY 0.00000 -0.00005 0.00000 0.00002 0.00000 80 3PZ -0.00008 0.00003 0.00001 0.00001 0.00002 81 11 H 1S -0.00104 0.00166 0.00026 0.00079 0.00225 82 2S -0.00081 0.00184 0.00005 0.00014 0.00043 83 3PX -0.00002 -0.00001 -0.00001 -0.00002 0.00003 84 3PY 0.00000 -0.00005 0.00000 0.00002 0.00000 85 3PZ -0.00008 0.00003 0.00001 0.00001 0.00002 86 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00001 0.00000 88 2PX 0.00000 0.00001 0.00001 0.00004 0.00001 89 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 90 2PZ 0.00000 0.00000 0.00001 0.00002 0.00000 91 3S 0.00000 0.00009 -0.00001 0.00004 0.00002 92 3PX 0.00003 0.00017 0.00002 0.00010 0.00005 93 3PY 0.00001 0.00003 -0.00002 0.00002 -0.00001 94 3PZ 0.00001 0.00003 0.00002 0.00003 0.00000 95 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00001 0.00000 -0.00001 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 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00003 0.00001 -0.00001 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00004 0.00000 -0.00003 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 16 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00016 -0.00015 0.00001 0.00000 0.00000 118 2PX -0.00059 -0.00061 0.00003 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00113 0.00000 0.00000 120 2PZ 0.00000 0.00000 0.00000 0.00114 0.00001 121 3S -0.00126 -0.00140 0.00000 0.00000 0.00000 122 3PX -0.00262 -0.00290 0.00001 0.00000 0.00000 123 3PY 0.00000 -0.00001 0.00145 0.00000 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00142 0.00000 125 4XX -0.00004 -0.00005 0.00000 0.00000 0.00000 126 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 -0.00007 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 -0.00008 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 131 17 C 1S -0.00019 0.00000 -0.00009 0.00000 0.00000 132 2S 0.00297 -0.00050 0.00117 0.00000 0.00000 133 2PX 0.00195 -0.00014 0.00012 0.00000 0.00000 134 2PY 0.00097 -0.00107 0.00199 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00022 0.00159 136 3S 0.00383 -0.00130 0.00052 0.00000 0.00000 137 3PX 0.00147 0.00011 0.00030 0.00000 0.00000 138 3PY 0.00068 -0.00061 0.00022 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00009 0.00119 140 4XX -0.00011 -0.00001 0.00000 0.00000 0.00000 141 4YY 0.00002 0.00000 -0.00005 0.00000 0.00000 142 4ZZ -0.00005 0.00002 -0.00002 0.00000 0.00000 143 4XY -0.00005 -0.00004 -0.00001 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 145 4YZ 0.00000 0.00000 0.00000 0.00002 -0.00025 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S -0.00013 0.00001 -0.00003 0.00000 0.00000 152 3PX 0.00023 0.00004 -0.00002 0.00000 0.00000 153 3PY 0.00001 0.00003 0.00010 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00001 0.00016 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 10 H 1S 0.21273 77 2S 0.08459 0.08902 78 3PX 0.00000 0.00000 0.00013 79 3PY 0.00000 0.00000 0.00000 0.00021 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 81 11 H 1S -0.00036 -0.00483 0.00000 0.00000 0.00009 82 2S -0.00483 -0.01143 0.00000 0.00000 0.00016 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00009 0.00016 0.00000 0.00000 0.00001 86 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 88 2PX -0.00001 -0.00007 0.00000 0.00000 0.00000 89 2PY -0.00001 0.00002 0.00000 0.00000 0.00000 90 2PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 91 3S -0.00034 -0.00097 -0.00001 0.00000 0.00000 92 3PX -0.00040 -0.00037 -0.00001 -0.00001 0.00000 93 3PY -0.00027 -0.00021 0.00000 0.00000 0.00000 94 3PZ 0.00002 -0.00013 0.00000 0.00000 0.00000 95 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 96 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00001 -0.00005 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 14 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 107 2S -0.00001 -0.00022 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 15 H 1S 0.00000 0.00037 0.00000 0.00000 0.00000 112 2S 0.00027 0.00245 0.00001 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 0.00001 0.00000 0.00000 0.00000 116 16 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 117 2S -0.00006 -0.00097 0.00000 0.00000 0.00000 118 2PX -0.00020 -0.00307 0.00002 0.00000 0.00000 119 2PY -0.00003 -0.00044 0.00000 0.00000 0.00000 120 2PZ -0.00006 -0.00108 0.00000 0.00000 0.00000 121 3S -0.00238 -0.00573 0.00003 0.00000 -0.00003 122 3PX -0.00404 -0.00976 0.00020 0.00000 -0.00005 123 3PY -0.00023 -0.00106 0.00000 0.00000 0.00000 124 3PZ -0.00041 -0.00220 0.00001 0.00000 0.00000 125 4XX 0.00003 -0.00010 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00019 0.00000 0.00000 0.00000 128 4XY 0.00002 0.00006 0.00000 0.00000 0.00000 129 4XZ 0.00006 0.00017 0.00000 0.00000 0.00000 130 4YZ 0.00001 0.00003 0.00000 0.00000 0.00000 131 17 C 1S 0.00000 0.00018 0.00000 0.00000 0.00000 132 2S -0.00020 -0.00295 0.00000 0.00002 0.00000 133 2PX -0.00002 -0.00007 0.00000 0.00000 0.00000 134 2PY -0.00048 -0.00410 0.00000 0.00008 0.00000 135 2PZ -0.00003 -0.00131 0.00000 0.00002 0.00000 136 3S -0.00316 -0.00740 0.00001 0.00009 -0.00005 137 3PX 0.00008 0.00032 0.00001 -0.00001 0.00000 138 3PY -0.00132 -0.00322 0.00000 0.00002 -0.00001 139 3PZ -0.00167 -0.00486 0.00001 0.00005 0.00000 140 4XX -0.00001 -0.00013 0.00000 0.00000 0.00000 141 4YY 0.00009 0.00028 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00008 0.00000 0.00000 0.00000 143 4XY -0.00001 -0.00003 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 145 4YZ 0.00010 0.00029 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00001 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00005 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 150 2PZ 0.00000 -0.00013 0.00000 0.00000 0.00000 151 3S 0.00003 0.00003 0.00000 0.00000 0.00000 152 3PX 0.00004 0.00033 0.00000 0.00000 0.00000 153 3PY 0.00002 0.00017 0.00000 0.00000 0.00000 154 3PZ -0.00008 -0.00084 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 81 82 83 84 85 81 11 H 1S 0.21273 82 2S 0.08459 0.08902 83 3PX 0.00000 0.00000 0.00013 84 3PY 0.00000 0.00000 0.00000 0.00021 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 86 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00007 0.00000 0.00000 0.00000 88 2PX 0.00000 0.00019 0.00000 0.00000 0.00000 89 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 90 2PZ 0.00000 0.00011 0.00000 0.00000 0.00000 91 3S 0.00006 0.00071 0.00000 0.00000 0.00000 92 3PX 0.00008 0.00114 0.00000 0.00000 0.00000 93 3PY 0.00005 0.00043 0.00000 0.00000 0.00000 94 3PZ 0.00008 0.00059 0.00000 0.00000 0.00000 95 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 96 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00014 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 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 0.00009 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 15 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 112 2S 0.00000 0.00001 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 16 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 117 2S -0.00006 -0.00097 0.00000 0.00000 0.00000 118 2PX -0.00020 -0.00307 0.00002 0.00000 0.00000 119 2PY -0.00003 -0.00044 0.00000 0.00000 0.00000 120 2PZ -0.00006 -0.00108 0.00000 0.00000 0.00000 121 3S -0.00238 -0.00573 0.00003 0.00000 -0.00003 122 3PX -0.00404 -0.00976 0.00020 0.00000 -0.00005 123 3PY -0.00023 -0.00106 0.00000 0.00000 0.00000 124 3PZ -0.00041 -0.00220 0.00001 0.00000 0.00000 125 4XX 0.00003 -0.00010 0.00000 0.00000 0.00000 126 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 127 4ZZ 0.00000 0.00019 0.00000 0.00000 0.00000 128 4XY 0.00002 0.00006 0.00000 0.00000 0.00000 129 4XZ 0.00006 0.00017 0.00000 0.00000 0.00000 130 4YZ 0.00001 0.00003 0.00000 0.00000 0.00000 131 17 C 1S 0.00000 0.00018 0.00000 0.00000 0.00000 132 2S -0.00020 -0.00295 0.00000 0.00002 0.00000 133 2PX -0.00002 -0.00007 0.00000 0.00000 0.00000 134 2PY -0.00048 -0.00410 0.00000 0.00008 0.00000 135 2PZ -0.00003 -0.00131 0.00000 0.00002 0.00000 136 3S -0.00316 -0.00740 0.00001 0.00009 -0.00005 137 3PX 0.00008 0.00032 0.00001 -0.00001 0.00000 138 3PY -0.00132 -0.00322 0.00000 0.00002 -0.00001 139 3PZ -0.00167 -0.00486 0.00001 0.00005 0.00000 140 4XX -0.00001 -0.00013 0.00000 0.00000 0.00000 141 4YY 0.00009 0.00028 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00008 0.00000 0.00000 0.00000 143 4XY -0.00001 -0.00003 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 145 4YZ 0.00010 0.00029 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00001 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00005 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 150 2PZ 0.00000 -0.00013 0.00000 0.00000 0.00000 151 3S 0.00003 0.00003 0.00000 0.00000 0.00000 152 3PX 0.00004 0.00033 0.00000 0.00000 0.00000 153 3PY 0.00002 0.00017 0.00000 0.00000 0.00000 154 3PZ -0.00008 -0.00084 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 86 87 88 89 90 86 12 C 1S 2.05266 87 2S -0.01294 0.31529 88 2PX 0.00000 0.00000 0.42328 89 2PY 0.00000 0.00000 0.00000 0.41264 90 2PZ 0.00000 0.00000 0.00000 0.00000 0.34222 91 3S -0.03293 0.23484 0.00000 0.00000 0.00000 92 3PX 0.00000 0.00000 0.10847 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.10472 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.06762 95 4XX -0.00112 -0.00536 0.00000 0.00000 0.00000 96 4YY -0.00111 -0.00559 0.00000 0.00000 0.00000 97 4ZZ -0.00110 -0.00599 0.00000 0.00000 0.00000 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S -0.00192 0.03152 0.10042 0.00001 0.00012 102 2S -0.00103 0.01514 0.05173 0.00001 0.00007 103 3PX -0.00026 0.00309 0.00297 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00105 0.00000 105 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00085 106 14 H 1S -0.00194 0.03139 0.01247 0.08836 0.00002 107 2S -0.00091 0.01354 0.00595 0.04235 0.00001 108 3PX -0.00003 0.00040 0.00050 0.00063 0.00000 109 3PY -0.00023 0.00271 0.00078 0.00216 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00083 111 15 H 1S -0.00191 0.03113 0.01165 0.02521 0.06358 112 2S -0.00098 0.01436 0.00625 0.01335 0.03313 113 3PX -0.00003 0.00036 0.00055 0.00021 0.00033 114 3PY -0.00007 0.00077 0.00021 0.00012 0.00075 115 3PZ -0.00016 0.00195 0.00053 0.00114 0.00098 116 16 N 1S 0.00000 -0.00007 -0.00009 -0.00017 -0.00054 117 2S -0.00002 0.00135 0.00199 0.00379 0.01155 118 2PX -0.00004 0.00156 -0.00056 0.00211 0.00603 119 2PY -0.00009 0.00330 0.00206 0.00076 0.01238 120 2PZ -0.00026 0.00993 0.00618 0.01238 0.02710 121 3S 0.00024 -0.00390 0.00474 0.00702 0.02620 122 3PX -0.00023 0.00234 -0.00040 0.00290 0.00724 123 3PY -0.00048 0.00488 0.00235 -0.00279 0.01532 124 3PZ -0.00157 0.01554 0.00795 0.01494 0.01736 125 4XX 0.00000 -0.00025 0.00000 -0.00005 -0.00018 126 4YY 0.00000 -0.00012 0.00010 -0.00022 0.00015 127 4ZZ -0.00005 0.00118 0.00070 0.00150 -0.00086 128 4XY -0.00001 0.00015 0.00009 0.00000 0.00033 129 4XZ -0.00003 0.00046 0.00026 0.00036 0.00051 130 4YZ -0.00006 0.00097 0.00037 -0.00009 0.00110 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 133 2PX 0.00000 -0.00001 -0.00002 -0.00001 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 136 3S 0.00000 -0.00007 0.00007 0.00010 0.00000 137 3PX 0.00002 -0.00044 -0.00041 0.00004 0.00015 138 3PY 0.00000 -0.00006 -0.00021 -0.00012 0.00002 139 3PZ 0.00000 -0.00002 -0.00009 -0.00002 0.00001 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 152 3PX 0.00000 -0.00001 -0.00002 -0.00003 0.00000 153 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 154 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 3S 0.30468 92 3PX 0.00000 0.08899 93 3PY 0.00000 0.00000 0.08742 94 3PZ 0.00000 0.00000 0.00000 0.04635 95 4XX -0.00302 0.00000 0.00000 0.00000 0.00149 96 4YY -0.00345 0.00000 0.00000 0.00000 -0.00009 97 4ZZ -0.00644 0.00000 0.00000 0.00000 -0.00012 98 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.04371 0.06251 0.00003 0.00019 0.00497 102 2S 0.02342 0.05083 0.00003 0.00015 0.00407 103 3PX 0.00175 0.00018 0.00000 0.00000 0.00007 104 3PY 0.00000 0.00000 0.00064 0.00000 0.00000 105 3PZ 0.00000 -0.00001 0.00000 0.00041 0.00000 106 14 H 1S 0.04699 0.00915 0.05557 0.00003 -0.00108 107 2S 0.02416 0.00700 0.04073 0.00003 -0.00137 108 3PX 0.00025 0.00042 0.00014 0.00000 -0.00001 109 3PY 0.00156 0.00020 0.00006 0.00000 -0.00008 110 3PZ 0.00000 0.00000 0.00000 0.00041 0.00000 111 15 H 1S 0.04376 0.00840 0.01821 0.03541 -0.00109 112 2S 0.02258 0.00685 0.01492 0.02954 -0.00154 113 3PX 0.00022 0.00044 0.00006 0.00005 -0.00001 114 3PY 0.00049 0.00006 0.00022 0.00011 -0.00002 115 3PZ 0.00105 0.00012 0.00026 -0.00009 -0.00006 116 16 N 1S 0.00084 -0.00001 0.00001 -0.00010 0.00000 117 2S -0.01251 0.00017 0.00004 0.00110 -0.00017 118 2PX 0.00062 -0.00260 0.00089 0.00202 0.00005 119 2PY 0.00158 0.00064 -0.00239 0.00377 -0.00012 120 2PZ 0.00515 0.00207 0.00391 0.00529 -0.00036 121 3S -0.04545 0.00072 -0.00176 0.00357 -0.00088 122 3PX -0.00028 -0.00297 0.00163 0.00297 -0.00039 123 3PY 0.00002 0.00084 -0.00526 0.00574 -0.00030 124 3PZ 0.00228 0.00309 0.00534 0.00051 -0.00105 125 4XX -0.00059 -0.00039 0.00005 0.00006 0.00002 126 4YY 0.00004 0.00017 -0.00065 0.00057 -0.00001 127 4ZZ 0.00216 0.00058 0.00123 -0.00063 -0.00006 128 4XY 0.00008 0.00012 0.00001 0.00008 0.00000 129 4XZ 0.00025 0.00033 0.00010 0.00005 0.00000 130 4YZ 0.00055 0.00010 0.00013 0.00011 -0.00003 131 17 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 132 2S -0.00008 -0.00027 -0.00004 -0.00008 0.00000 133 2PX -0.00071 -0.00008 -0.00035 -0.00001 0.00000 134 2PY 0.00002 -0.00003 -0.00007 -0.00005 0.00000 135 2PZ -0.00006 0.00028 -0.00012 0.00001 0.00000 136 3S -0.00013 0.00038 0.00039 0.00003 -0.00001 137 3PX -0.00316 -0.00027 -0.00057 0.00073 0.00003 138 3PY 0.00005 -0.00060 -0.00073 0.00011 0.00001 139 3PZ 0.00015 0.00092 -0.00034 -0.00002 0.00001 140 4XX 0.00002 -0.00001 0.00002 -0.00001 0.00000 141 4YY -0.00002 -0.00001 -0.00001 0.00000 0.00000 142 4ZZ 0.00001 0.00002 0.00000 0.00000 0.00000 143 4XY 0.00000 -0.00002 -0.00001 0.00000 0.00000 144 4XZ 0.00000 0.00001 0.00001 0.00000 0.00000 145 4YZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S -0.00001 -0.00001 -0.00001 0.00000 0.00000 148 2PX -0.00003 0.00001 -0.00007 0.00001 0.00000 149 2PY 0.00001 -0.00001 0.00001 0.00000 0.00000 150 2PZ 0.00000 0.00002 -0.00003 0.00000 0.00000 151 3S -0.00021 -0.00033 -0.00009 0.00003 0.00000 152 3PX -0.00035 0.00000 -0.00058 0.00010 0.00000 153 3PY 0.00014 -0.00013 0.00007 0.00003 0.00000 154 3PZ 0.00000 0.00015 -0.00022 0.00000 0.00000 155 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4YY 0.00123 97 4ZZ -0.00002 0.00165 98 4XY 0.00000 0.00000 0.00062 99 4XZ 0.00000 0.00000 0.00000 0.00073 100 4YZ 0.00000 0.00000 0.00000 0.00000 0.00128 101 13 H 1S -0.00116 -0.00112 0.00000 0.00002 0.00000 102 2S -0.00216 -0.00209 0.00000 0.00000 0.00000 103 3PX -0.00005 -0.00005 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 -0.00007 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 106 14 H 1S 0.00323 -0.00115 0.00158 0.00000 0.00000 107 2S 0.00290 -0.00202 0.00027 0.00000 0.00000 108 3PX -0.00003 -0.00002 -0.00002 0.00000 0.00000 109 3PY 0.00004 -0.00004 0.00005 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00002 -0.00008 111 15 H 1S -0.00075 0.00082 0.00047 0.00104 0.00228 112 2S -0.00069 0.00145 0.00008 0.00019 0.00041 113 3PX -0.00003 -0.00003 0.00000 -0.00002 0.00002 114 3PY 0.00000 -0.00007 0.00000 0.00002 0.00000 115 3PZ -0.00005 0.00001 0.00003 0.00002 0.00004 116 16 N 1S 0.00000 -0.00004 -0.00001 -0.00002 -0.00005 117 2S -0.00006 0.00134 0.00019 0.00056 0.00116 118 2PX 0.00005 0.00078 0.00002 0.00007 0.00054 119 2PY -0.00013 0.00159 0.00003 0.00056 0.00005 120 2PZ -0.00007 0.00022 0.00056 0.00110 0.00222 121 3S -0.00002 0.00350 0.00019 0.00059 0.00121 122 3PX 0.00002 0.00095 0.00007 0.00022 0.00027 123 3PY -0.00074 0.00195 -0.00002 0.00029 -0.00006 124 3PZ 0.00000 0.00047 0.00029 0.00032 0.00064 125 4XX -0.00002 -0.00006 0.00000 0.00000 -0.00003 126 4YY 0.00002 -0.00008 0.00000 -0.00002 0.00000 127 4ZZ -0.00007 0.00007 0.00003 -0.00003 -0.00006 128 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 129 4XZ -0.00003 -0.00002 0.00000 -0.00001 0.00005 130 4YZ 0.00000 -0.00005 0.00000 0.00005 0.00003 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00002 -0.00001 0.00001 -0.00001 0.00000 137 3PX 0.00002 -0.00002 0.00001 -0.00001 0.00000 138 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 13 H 1S 0.21360 102 2S 0.08993 0.09658 103 3PX 0.00000 0.00000 0.00051 104 3PY 0.00000 0.00000 0.00000 0.00012 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 106 14 H 1S -0.00039 -0.00506 0.00003 0.00005 0.00000 107 2S -0.00469 -0.01088 -0.00001 0.00017 0.00000 108 3PX 0.00008 0.00023 0.00000 0.00000 0.00000 109 3PY 0.00001 -0.00007 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S -0.00039 -0.00510 0.00003 0.00001 0.00004 112 2S -0.00531 -0.01250 -0.00002 0.00005 0.00014 113 3PX 0.00008 0.00024 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 115 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 116 16 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 117 2S -0.00007 -0.00119 0.00000 0.00000 0.00000 118 2PX -0.00017 -0.00274 0.00000 0.00000 0.00000 119 2PY -0.00003 -0.00042 0.00000 0.00000 0.00000 120 2PZ -0.00008 -0.00118 0.00000 0.00000 0.00001 121 3S -0.00239 -0.00601 -0.00005 0.00001 0.00004 122 3PX -0.00118 -0.00547 0.00001 0.00002 0.00005 123 3PY -0.00055 -0.00121 0.00000 -0.00001 0.00003 124 3PZ -0.00197 -0.00434 0.00000 0.00003 0.00004 125 4XX 0.00007 0.00067 0.00000 0.00000 0.00000 126 4YY -0.00001 -0.00015 0.00000 0.00000 0.00000 127 4ZZ -0.00001 -0.00028 0.00000 0.00000 0.00000 128 4XY 0.00003 0.00005 0.00000 0.00000 0.00000 129 4XZ 0.00007 0.00015 0.00000 0.00000 0.00000 130 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 136 3S 0.00000 -0.00006 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00013 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00006 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00001 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 14 H 1S 0.21227 107 2S 0.08369 0.08877 108 3PX 0.00000 0.00000 0.00017 109 3PY 0.00000 0.00000 0.00000 0.00047 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 111 15 H 1S -0.00040 -0.00491 0.00000 0.00005 0.00004 112 2S -0.00521 -0.01162 0.00000 0.00003 0.00014 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00008 0.00021 0.00000 0.00000 0.00000 115 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 116 16 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 117 2S -0.00006 -0.00120 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 119 2PY -0.00020 -0.00325 0.00000 0.00000 0.00000 120 2PZ -0.00009 -0.00120 0.00000 0.00000 0.00001 121 3S -0.00169 -0.00509 0.00000 -0.00003 0.00003 122 3PX -0.00010 0.00001 -0.00002 0.00000 0.00000 123 3PY -0.00240 -0.00776 0.00000 0.00002 0.00008 124 3PZ -0.00173 -0.00399 0.00001 0.00003 0.00004 125 4XX -0.00001 -0.00013 0.00000 0.00000 0.00000 126 4YY 0.00008 0.00063 0.00000 0.00000 0.00000 127 4ZZ -0.00001 -0.00027 0.00000 0.00000 0.00000 128 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 129 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 130 4YZ 0.00007 0.00011 0.00000 0.00000 0.00000 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00023 0.00000 0.00000 0.00000 133 2PX -0.00001 0.00125 0.00000 0.00000 0.00000 134 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 135 2PZ -0.00001 0.00038 0.00000 0.00000 0.00000 136 3S 0.00045 0.00155 0.00001 0.00000 0.00000 137 3PX 0.00019 0.00468 0.00004 0.00000 0.00003 138 3PY -0.00008 0.00004 0.00001 0.00000 0.00000 139 3PZ -0.00003 0.00131 0.00002 0.00000 0.00000 140 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 142 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00010 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00023 0.00000 0.00000 0.00000 149 2PY 0.00000 -0.00006 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00007 0.00000 0.00000 0.00000 151 3S -0.00001 0.00092 0.00000 0.00000 0.00000 152 3PX -0.00009 0.00108 0.00001 0.00000 0.00000 153 3PY 0.00000 -0.00032 0.00000 0.00000 0.00000 154 3PZ -0.00004 0.00034 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 156 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21391 112 2S 0.09146 0.10019 113 3PX 0.00000 0.00000 0.00015 114 3PY 0.00000 0.00000 0.00000 0.00018 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00039 116 16 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 117 2S -0.00006 -0.00096 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 120 2PZ -0.00029 -0.00472 0.00000 0.00000 0.00002 121 3S -0.00233 -0.00532 0.00000 0.00001 -0.00001 122 3PX -0.00006 -0.00004 -0.00001 0.00000 0.00000 123 3PY -0.00013 -0.00011 0.00000 -0.00002 0.00001 124 3PZ -0.00409 -0.01245 0.00001 0.00002 0.00017 125 4XX -0.00001 -0.00014 0.00000 0.00000 0.00000 126 4YY -0.00001 -0.00017 0.00000 0.00000 0.00000 127 4ZZ 0.00016 0.00074 0.00000 0.00000 0.00001 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 130 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00001 0.00000 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 135 2PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 136 3S -0.00003 -0.00023 0.00000 0.00000 0.00000 137 3PX -0.00008 -0.00022 0.00000 0.00000 0.00000 138 3PY -0.00006 -0.00025 0.00000 0.00000 0.00000 139 3PZ -0.00001 -0.00027 0.00000 0.00000 0.00000 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 -0.00002 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00003 0.00000 0.00000 0.00000 153 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 154 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 N 1S 2.06036 117 2S -0.02663 0.40175 118 2PX 0.00000 0.00000 0.51518 119 2PY 0.00000 0.00000 0.00000 0.53556 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.53767 121 3S -0.04002 0.39680 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.15538 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.16320 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.16511 125 4XX -0.00068 -0.00456 0.00000 0.00000 0.00000 126 4YY -0.00068 -0.00468 0.00000 0.00000 0.00000 127 4ZZ -0.00067 -0.00464 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00002 -0.00006 -0.00003 0.00000 133 2PX 0.00000 -0.00008 -0.00015 -0.00005 0.00000 134 2PY 0.00000 -0.00002 -0.00011 -0.00004 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00001 -0.00034 -0.00185 -0.00106 0.00000 137 3PX 0.00006 -0.00123 -0.00185 -0.00110 0.00000 138 3PY -0.00002 0.00023 0.00041 -0.00050 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 140 4XX 0.00000 0.00000 0.00003 0.00000 0.00000 141 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00003 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 0.00001 -0.00001 0.00000 152 3PX 0.00000 -0.00004 -0.00009 -0.00001 0.00000 153 3PY 0.00000 0.00002 0.00008 0.00001 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 3S 0.67807 122 3PX 0.00000 0.17841 123 3PY 0.00000 0.00000 0.18816 124 3PZ 0.00000 0.00000 0.00000 0.19169 125 4XX -0.00632 0.00000 0.00000 0.00000 0.00172 126 4YY -0.00564 0.00000 0.00000 0.00000 -0.00015 127 4ZZ -0.00642 0.00000 0.00000 0.00000 -0.00015 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 C 1S 0.00001 0.00007 0.00005 0.00000 0.00000 132 2S -0.00035 -0.00134 -0.00074 0.00000 0.00001 133 2PX -0.00313 -0.00299 0.00097 0.00000 0.00003 134 2PY -0.00004 -0.00101 -0.00020 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 -0.00055 0.00000 136 3S -0.00034 -0.00534 -0.00359 0.00000 -0.00015 137 3PX -0.00859 -0.00577 -0.00037 0.00000 0.00007 138 3PY 0.00253 0.00202 -0.00047 0.00000 -0.00004 139 3PZ 0.00000 0.00000 0.00000 -0.00185 0.00000 140 4XX 0.00019 0.00048 0.00005 0.00000 0.00000 141 4YY -0.00011 -0.00032 0.00001 0.00000 0.00000 142 4ZZ 0.00001 0.00000 0.00001 0.00000 0.00000 143 4XY 0.00012 0.00034 -0.00001 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX -0.00006 -0.00012 0.00002 0.00000 0.00000 149 2PY 0.00004 0.00009 -0.00002 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 151 3S -0.00003 0.00007 -0.00018 0.00000 0.00000 152 3PX -0.00099 -0.00123 0.00020 0.00000 0.00000 153 3PY 0.00052 0.00104 -0.00025 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 -0.00013 0.00000 155 4XX -0.00001 -0.00001 0.00000 0.00000 0.00000 156 4YY 0.00001 0.00001 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY -0.00001 -0.00001 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 4YY 0.00153 127 4ZZ -0.00011 0.00159 128 4XY 0.00000 0.00000 0.00092 129 4XZ 0.00000 0.00000 0.00000 0.00100 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00122 131 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00002 0.00000 0.00000 133 2PX 0.00000 0.00000 0.00006 0.00000 0.00000 134 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00019 -0.00005 0.00014 0.00000 0.00000 137 3PX 0.00021 -0.00013 0.00009 0.00000 0.00000 138 3PY 0.00010 -0.00008 -0.00002 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00001 140 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 C 1S 2.05947 132 2S -0.01639 0.34966 133 2PX 0.00000 0.00000 0.38105 134 2PY 0.00000 0.00000 0.00000 0.42922 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.36009 136 3S -0.02325 0.18571 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.09395 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 -0.03314 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.11511 140 4XX -0.00103 -0.00967 0.00000 0.00000 0.00000 141 4YY -0.00135 -0.00100 0.00000 0.00000 0.00000 142 4ZZ -0.00089 -0.01296 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00000 -0.00105 -0.00067 -0.00393 0.00000 147 2S -0.00087 0.01268 0.00698 0.03863 0.00000 148 2PX -0.00089 0.00973 0.02046 0.04348 0.00000 149 2PY -0.00574 0.06757 0.04254 0.06611 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.05479 151 3S -0.00494 0.01519 0.00553 0.03628 0.00000 152 3PX -0.00146 0.00911 0.03639 0.02159 0.00000 153 3PY -0.01044 0.07149 0.02094 0.01104 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.06346 155 4XX 0.00008 -0.00110 0.00028 -0.00048 0.00000 156 4YY -0.00087 0.00740 0.00639 0.00335 0.00000 157 4ZZ 0.00002 -0.00151 -0.00039 -0.00283 0.00000 158 4XY -0.00046 0.00214 0.00185 0.00487 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00127 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00724 136 137 138 139 140 136 3S 0.20640 137 3PX 0.00000 0.11933 138 3PY 0.00000 0.00000 0.08854 139 3PZ 0.00000 0.00000 0.00000 0.11598 140 4XX -0.00456 0.00000 0.00000 0.00000 0.00115 141 4YY -0.00296 0.00000 0.00000 0.00000 -0.00007 142 4ZZ -0.00573 0.00000 0.00000 0.00000 0.00032 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00229 0.00046 0.00349 0.00000 0.00004 147 2S -0.03206 -0.00409 -0.03358 0.00000 -0.00089 148 2PX 0.00656 0.03844 0.00082 0.00000 0.00038 149 2PY 0.03258 0.00065 -0.00592 0.00000 -0.00179 150 2PZ 0.00000 0.00000 0.00000 0.04901 0.00000 151 3S -0.09113 -0.00604 -0.04499 0.00000 -0.00210 152 3PX 0.00849 0.06185 0.00140 0.00000 -0.00071 153 3PY 0.04738 0.00077 0.01205 0.00000 -0.00204 154 3PZ 0.00000 0.00000 0.00000 0.07436 0.00000 155 4XX 0.00045 -0.00087 0.00362 0.00000 -0.00001 156 4YY 0.00625 0.00120 -0.00437 0.00000 -0.00010 157 4ZZ -0.00080 0.00064 0.00311 0.00000 0.00005 158 4XY 0.00054 0.00194 -0.00003 0.00000 0.00006 159 4XZ 0.00000 0.00000 0.00000 0.00044 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00252 0.00000 141 142 143 144 145 141 4YY 0.00170 142 4ZZ -0.00001 0.00122 143 4XY 0.00000 0.00000 0.00117 144 4XZ 0.00000 0.00000 0.00000 0.00015 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00138 146 18 N 1S -0.00082 0.00001 -0.00040 0.00000 0.00000 147 2S 0.00555 -0.00100 0.00224 0.00000 0.00000 148 2PX 0.00098 -0.00026 0.00138 0.00000 0.00000 149 2PY -0.00640 -0.00145 0.00051 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00060 0.00484 151 3S 0.00949 -0.00358 0.00122 0.00000 0.00000 152 3PX 0.00069 -0.00043 0.00118 0.00000 0.00000 153 3PY -0.00370 -0.00258 0.00004 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00029 0.00232 155 4XX 0.00008 0.00004 0.00005 0.00000 0.00000 156 4YY -0.00070 -0.00014 0.00006 0.00000 0.00000 157 4ZZ -0.00002 0.00011 -0.00003 0.00000 0.00000 158 4XY -0.00002 -0.00008 0.00012 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00012 160 4YZ 0.00000 0.00000 0.00000 0.00008 0.00046 146 147 148 149 150 146 18 N 1S 2.07751 147 2S -0.03303 0.44733 148 2PX 0.00000 0.00000 0.43093 149 2PY 0.00000 0.00000 0.00000 0.57653 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.42976 151 3S -0.04983 0.48307 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.11718 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.15339 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.11924 155 4XX -0.00047 -0.00919 0.00000 0.00000 0.00000 156 4YY -0.00031 -0.01147 0.00000 0.00000 0.00000 157 4ZZ -0.00048 -0.00908 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 3S 0.88575 152 3PX 0.00000 0.11870 153 3PY 0.00000 0.00000 0.15178 154 3PZ 0.00000 0.00000 0.00000 0.12285 155 4XX -0.01214 0.00000 0.00000 0.00000 0.00158 156 4YY -0.02023 0.00000 0.00000 0.00000 -0.00026 157 4ZZ -0.01153 0.00000 0.00000 0.00000 0.00025 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 4YY 0.00426 157 4ZZ -0.00013 0.00106 158 4XY 0.00000 0.00000 0.00239 159 4XZ 0.00000 0.00000 0.00000 0.00039 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00208 Gross orbital populations: 1 1 1 C 1S 1.99212 2 2S 0.69527 3 2PX 0.74530 4 2PY 0.57800 5 2PZ 0.76734 6 3S 0.61004 7 3PX 0.32469 8 3PY 0.13228 9 3PZ 0.35018 10 4XX -0.00679 11 4YY -0.00382 12 4ZZ -0.00848 13 4XY 0.00648 14 4XZ 0.00366 15 4YZ 0.00823 16 2 H 1S 0.52540 17 2S 0.27730 18 3PX 0.00265 19 3PY 0.00323 20 3PZ 0.00605 21 3 H 1S 0.52432 22 2S 0.27391 23 3PX 0.00822 24 3PY 0.00143 25 3PZ 0.00228 26 4 H 1S 0.52540 27 2S 0.27730 28 3PX 0.00265 29 3PY 0.00323 30 3PZ 0.00605 31 5 C 1S 1.99208 32 2S 0.69457 33 2PX 0.74345 34 2PY 0.72638 35 2PZ 0.62059 36 3S 0.61499 37 3PX 0.32716 38 3PY 0.30648 39 3PZ 0.18362 40 4XX -0.00679 41 4YY -0.00824 42 4ZZ -0.00597 43 4XY 0.00441 44 4XZ 0.00564 45 4YZ 0.00987 46 6 H 1S 0.52549 47 2S 0.27896 48 3PX 0.00261 49 3PY 0.00307 50 3PZ 0.00620 51 7 H 1S 0.52215 52 2S 0.26127 53 3PX 0.00280 54 3PY 0.00767 55 3PZ 0.00165 56 8 H 1S 0.52489 57 2S 0.27568 58 3PX 0.00817 59 3PY 0.00209 60 3PZ 0.00164 61 9 C 1S 1.99236 62 2S 0.69446 63 2PX 0.57987 64 2PY 0.72110 65 2PZ 0.78778 66 3S 0.55951 67 3PX 0.11825 68 3PY 0.25541 69 3PZ 0.36887 70 4XX 0.00082 71 4YY -0.00586 72 4ZZ -0.00827 73 4XY 0.00885 74 4XZ 0.00584 75 4YZ 0.00957 76 10 H 1S 0.51998 77 2S 0.24856 78 3PX 0.00215 79 3PY 0.00359 80 3PZ 0.00619 81 11 H 1S 0.51998 82 2S 0.24856 83 3PX 0.00215 84 3PY 0.00359 85 3PZ 0.00619 86 12 C 1S 1.99208 87 2S 0.69457 88 2PX 0.74345 89 2PY 0.72638 90 2PZ 0.62059 91 3S 0.61499 92 3PX 0.32716 93 3PY 0.30648 94 3PZ 0.18362 95 4XX -0.00679 96 4YY -0.00824 97 4ZZ -0.00597 98 4XY 0.00441 99 4XZ 0.00564 100 4YZ 0.00987 101 13 H 1S 0.52489 102 2S 0.27568 103 3PX 0.00817 104 3PY 0.00209 105 3PZ 0.00164 106 14 H 1S 0.52215 107 2S 0.26127 108 3PX 0.00280 109 3PY 0.00767 110 3PZ 0.00165 111 15 H 1S 0.52549 112 2S 0.27896 113 3PX 0.00261 114 3PY 0.00307 115 3PZ 0.00620 116 16 N 1S 1.99180 117 2S 0.78080 118 2PX 0.80194 119 2PY 0.82971 120 2PZ 0.83212 121 3S 0.89655 122 3PX 0.41105 123 3PY 0.42198 124 3PZ 0.42408 125 4XX -0.00129 126 4YY -0.00296 127 4ZZ -0.00294 128 4XY 0.00836 129 4XZ 0.00894 130 4YZ 0.01089 131 17 C 1S 1.99209 132 2S 0.72393 133 2PX 0.65001 134 2PY 0.77381 135 2PZ 0.60710 136 3S 0.33041 137 3PX 0.29420 138 3PY -0.05402 139 3PZ 0.33937 140 4XX -0.01872 141 4YY 0.01016 142 4ZZ -0.02719 143 4XY 0.01063 144 4XZ 0.00158 145 4YZ 0.01254 146 18 N 1S 1.99293 147 2S 0.85929 148 2PX 0.66605 149 2PY 0.90429 150 2PZ 0.65764 151 3S 1.18703 152 3PX 0.36380 153 3PY 0.40767 154 3PZ 0.37854 155 4XX -0.01785 156 4YY -0.01119 157 4ZZ -0.02106 158 4XY 0.01280 159 4XZ 0.00221 160 4YZ 0.01234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926337 0.389364 0.391934 0.389364 -0.043495 -0.002725 2 H 0.389364 0.495917 -0.022242 -0.023098 -0.002931 0.003105 3 H 0.391934 -0.022242 0.488260 -0.022242 -0.003012 -0.000379 4 H 0.389364 -0.023098 -0.022242 0.495917 0.003737 0.000011 5 C -0.043495 -0.002931 -0.003012 0.003737 4.953236 0.388588 6 H -0.002725 0.003105 -0.000379 0.000011 0.388588 0.497750 7 H 0.003515 0.000025 -0.000007 -0.000174 0.387879 -0.021644 8 H -0.002943 -0.000405 0.002968 0.000032 0.389953 -0.022775 9 C -0.045851 -0.003095 0.003614 -0.003095 -0.042349 -0.001302 10 H -0.002247 -0.000471 -0.000018 0.003453 0.003578 0.000016 11 H -0.002247 0.003453 -0.000018 -0.000471 -0.002919 0.003119 12 C -0.043495 0.003737 -0.003012 -0.002931 -0.044237 0.003662 13 H -0.002943 0.000032 0.002968 -0.000405 -0.003282 0.000030 14 H 0.003515 -0.000174 -0.000007 0.000025 -0.002683 0.000029 15 H -0.002725 0.000011 -0.000379 0.003105 0.003662 -0.000188 16 N 0.234984 -0.028732 -0.028049 -0.028732 0.229821 -0.029745 17 C 0.004186 0.000126 -0.000216 0.000126 -0.005728 -0.001206 18 N -0.000043 0.000001 0.000000 0.000001 -0.001584 -0.000019 7 8 9 10 11 12 1 C 0.003515 -0.002943 -0.045851 -0.002247 -0.002247 -0.043495 2 H 0.000025 -0.000405 -0.003095 -0.000471 0.003453 0.003737 3 H -0.000007 0.002968 0.003614 -0.000018 -0.000018 -0.003012 4 H -0.000174 0.000032 -0.003095 0.003453 -0.000471 -0.002931 5 C 0.387879 0.389953 -0.042349 0.003578 -0.002919 -0.044237 6 H -0.021644 -0.022775 -0.001302 0.000016 0.003119 0.003662 7 H 0.469170 -0.020521 -0.006127 0.000103 -0.000257 -0.002683 8 H -0.020521 0.490775 0.003877 -0.000144 -0.000047 -0.003282 9 C -0.006127 0.003877 5.056434 0.386238 0.386238 -0.042349 10 H 0.000103 -0.000144 0.386238 0.471663 -0.020949 -0.002919 11 H -0.000257 -0.000047 0.386238 -0.020949 0.471663 0.003578 12 C -0.002683 -0.003282 -0.042349 -0.002919 0.003578 4.953236 13 H -0.000363 0.003272 0.003877 -0.000047 -0.000144 0.389953 14 H 0.002662 -0.000363 -0.006127 -0.000257 0.000103 0.387879 15 H 0.000029 0.000030 -0.001302 0.003119 0.000016 0.388588 16 N -0.027979 -0.028151 0.221262 -0.031020 -0.031020 0.229821 17 C 0.009685 0.000176 0.258819 -0.029249 -0.029249 -0.005728 18 N 0.002227 0.000025 -0.080174 -0.000374 -0.000374 -0.001584 13 14 15 16 17 18 1 C -0.002943 0.003515 -0.002725 0.234984 0.004186 -0.000043 2 H 0.000032 -0.000174 0.000011 -0.028732 0.000126 0.000001 3 H 0.002968 -0.000007 -0.000379 -0.028049 -0.000216 0.000000 4 H -0.000405 0.000025 0.003105 -0.028732 0.000126 0.000001 5 C -0.003282 -0.002683 0.003662 0.229821 -0.005728 -0.001584 6 H 0.000030 0.000029 -0.000188 -0.029745 -0.001206 -0.000019 7 H -0.000363 0.002662 0.000029 -0.027979 0.009685 0.002227 8 H 0.003272 -0.000363 0.000030 -0.028151 0.000176 0.000025 9 C 0.003877 -0.006127 -0.001302 0.221262 0.258819 -0.080174 10 H -0.000047 -0.000257 0.003119 -0.031020 -0.029249 -0.000374 11 H -0.000144 0.000103 0.000016 -0.031020 -0.029249 -0.000374 12 C 0.389953 0.387879 0.388588 0.229821 -0.005728 -0.001584 13 H 0.490775 -0.020521 -0.022775 -0.028151 0.000176 0.000025 14 H -0.020521 0.469170 -0.021644 -0.027979 0.009685 0.002227 15 H -0.022775 -0.021644 0.497750 -0.029745 -0.001206 -0.000019 16 N -0.028151 -0.027979 -0.029745 6.853077 -0.037534 -0.001096 17 C 0.000176 0.009685 -0.001206 -0.037534 4.680649 0.792382 18 N 0.000025 0.002227 -0.000019 -0.001096 0.792382 6.682849 Mulliken charges: 1 1 C -0.194485 2 H 0.185374 3 H 0.189837 4 H 0.185374 5 C -0.208234 6 H 0.183672 7 H 0.204458 8 H 0.187522 9 C -0.088589 10 H 0.219524 11 H 0.219524 12 C -0.208234 13 H 0.187522 14 H 0.204458 15 H 0.183672 16 N -0.411033 17 C 0.354105 18 N -0.394470 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.366100 5 C 0.367419 9 C 0.350460 12 C 0.367419 16 N -0.411033 17 C 0.354105 18 N -0.394470 Electronic spatial extent (au): = 802.1761 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6583 Y= 4.4548 Z= 0.0000 Tot= 5.7644 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0194 YY= -38.5522 ZZ= -34.6167 XY= -3.8616 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3767 YY= -2.1561 ZZ= 1.7794 XY= -3.8616 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.8560 YYY= 24.6363 ZZZ= 0.0000 XYY= 15.9684 XXY= 14.3834 XXZ= 0.0000 XZZ= 5.0173 YZZ= 2.9719 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.9418 YYYY= -380.2150 ZZZZ= -178.0749 XXXY= -120.5694 XXXZ= 0.0000 YYYX= -119.2846 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -152.1764 XXZZ= -101.4299 YYZZ= -89.2423 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -38.9172 N-N= 3.159080088078D+02 E-N=-1.330075189292D+03 KE= 3.033945413023D+02 Symmetry A' KE= 2.542688857400D+02 Symmetry A" KE= 4.912565556223D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668346 21.960816 2 O -14.515137 21.963298 3 O -10.471387 15.887313 4 O -10.429863 15.884223 5 O -10.424566 15.884854 6 O -10.424556 15.882892 7 O -10.403063 15.874278 8 O -1.214688 1.767777 9 O -1.078764 2.253506 10 O -0.972394 1.571594 11 O -0.940050 1.425635 12 O -0.937382 1.421648 13 O -0.835340 1.536445 14 O -0.744013 1.384161 15 O -0.723690 1.201498 16 O -0.717802 1.174031 17 O -0.669172 1.321352 18 O -0.652225 1.056679 19 O -0.617221 1.177035 20 O -0.608544 1.205913 21 O -0.600376 1.270107 22 O -0.593341 1.182175 23 O -0.591771 1.246159 24 O -0.591130 1.178338 25 O -0.525537 2.046949 26 O -0.508921 1.479405 27 O -0.500474 1.459191 28 V -0.181803 1.690704 29 V -0.141168 1.515118 30 V -0.123806 1.241747 31 V -0.082998 1.577126 32 V -0.078087 1.436030 33 V -0.071086 1.592453 34 V -0.061148 1.451425 35 V -0.041488 1.283454 36 V -0.036932 1.206101 37 V -0.035573 1.382199 38 V -0.020967 0.989780 39 V -0.020242 1.149949 40 V -0.016701 1.457894 41 V 0.004082 1.339914 42 V 0.012957 1.885371 43 V 0.023810 1.118675 44 V 0.033573 1.132164 45 V 0.038980 1.694854 46 V 0.171865 1.422207 47 V 0.278940 1.736642 48 V 0.279541 1.763072 49 V 0.288430 1.831277 50 V 0.293896 1.791482 51 V 0.349908 2.150253 52 V 0.360605 2.219825 53 V 0.393668 2.048516 54 V 0.418918 1.876339 55 V 0.442650 1.889599 56 V 0.471398 2.233804 57 V 0.490449 2.240174 58 V 0.520011 1.883178 59 V 0.526427 2.607360 60 V 0.547528 2.502102 61 V 0.578591 2.330781 62 V 0.588159 2.403364 63 V 0.609395 2.541790 64 V 0.619220 2.195195 65 V 0.636499 2.376414 66 V 0.642035 2.202621 67 V 0.668975 2.491598 68 V 0.681949 2.116731 69 V 0.682481 2.231983 70 V 0.695434 2.260635 71 V 0.714817 2.540960 72 V 0.726550 2.381185 73 V 0.732823 2.463946 74 V 0.745158 2.345622 75 V 0.776224 2.508532 76 V 0.778262 2.644882 77 V 0.801468 2.417030 78 V 0.818629 3.491855 79 V 0.823883 2.293151 80 V 0.997695 2.417377 81 V 1.027485 2.361939 82 V 1.097994 2.726162 83 V 1.246484 2.456739 84 V 1.252875 2.640814 85 V 1.260947 2.516982 86 V 1.263138 2.563706 87 V 1.290614 2.562840 88 V 1.306835 2.577467 89 V 1.344897 2.648031 90 V 1.371051 2.654119 91 V 1.451688 2.820360 92 V 1.523567 2.940782 93 V 1.550360 3.162148 94 V 1.600048 3.231193 95 V 1.609346 3.164860 96 V 1.613791 3.155365 97 V 1.633653 2.951209 98 V 1.657550 3.337414 99 V 1.667037 3.287881 100 V 1.686947 3.372551 101 V 1.689574 3.090565 102 V 1.764048 3.075246 103 V 1.771861 3.177983 104 V 1.815538 2.887194 105 V 1.820055 3.056451 106 V 1.826527 2.875147 107 V 1.838275 3.141462 108 V 1.860254 3.205522 109 V 1.868076 3.299740 110 V 1.890780 3.234177 111 V 1.890916 3.400907 112 V 1.905149 3.355803 113 V 1.908827 3.390675 114 V 1.920304 3.185024 115 V 1.946617 3.321956 116 V 1.971640 3.582530 117 V 2.075335 3.269908 118 V 2.102717 3.508302 119 V 2.112441 3.502353 120 V 2.168372 3.522575 121 V 2.204116 3.374195 122 V 2.213517 3.365960 123 V 2.314539 3.574258 124 V 2.387732 3.698810 125 V 2.407940 3.723033 126 V 2.432882 3.733571 127 V 2.436510 3.608383 128 V 2.455386 3.596190 129 V 2.465572 3.664902 130 V 2.479068 3.829941 131 V 2.494300 3.929345 132 V 2.533567 3.915179 133 V 2.616189 4.493712 134 V 2.655569 3.792794 135 V 2.670447 3.904639 136 V 2.674580 3.899350 137 V 2.711548 4.080331 138 V 2.712380 4.107212 139 V 2.731765 4.215262 140 V 2.768333 4.285458 141 V 2.800242 4.289794 142 V 2.944078 5.218056 143 V 2.998186 5.257723 144 V 3.031342 4.967018 145 V 3.033532 4.946373 146 V 3.150067 5.539244 147 V 3.194260 5.054564 148 V 3.202260 5.058242 149 V 3.219778 5.088210 150 V 3.223469 5.112167 151 V 3.232705 5.216242 152 V 3.298947 5.172300 153 V 3.311001 5.146433 154 V 3.904792 10.327558 155 V 3.973237 10.477903 156 V 4.097291 10.384448 157 V 4.306921 10.109542 158 V 4.322863 10.125431 159 V 4.335508 10.131209 160 V 4.544515 10.579117 Total kinetic energy from orbitals= 3.033945413023D+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: [N(CH3)3(CH2CN)]+ NBO+MO Storage needed: 77950 in NPA, 103219 in NBO ( 917502200 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.30719 2 C 1 S Val( 2S) 1.11682 -0.49282 3 C 1 S Ryd( 3S) 0.00127 1.11984 4 C 1 S Ryd( 4S) 0.00001 4.12123 5 C 1 px Val( 2p) 1.23604 -0.31422 6 C 1 px Ryd( 3p) 0.00327 0.51229 7 C 1 py Val( 2p) 0.82963 -0.28128 8 C 1 py Ryd( 3p) 0.00337 0.40002 9 C 1 pz Val( 2p) 1.28866 -0.31674 10 C 1 pz Ryd( 3p) 0.00302 0.51319 11 C 1 dxy Ryd( 3d) 0.00059 1.94985 12 C 1 dxz Ryd( 3d) 0.00045 2.00771 13 C 1 dyz Ryd( 3d) 0.00066 2.16283 14 C 1 dx2y2 Ryd( 3d) 0.00111 2.17982 15 C 1 dz2 Ryd( 3d) 0.00092 2.16083 16 H 2 S Val( 1S) 0.72824 -0.10596 17 H 2 S Ryd( 2S) 0.00051 0.46545 18 H 2 px Ryd( 2p) 0.00008 2.21913 19 H 2 py Ryd( 2p) 0.00017 2.24760 20 H 2 pz Ryd( 2p) 0.00026 2.59780 21 H 3 S Val( 1S) 0.72219 -0.10115 22 H 3 S Ryd( 2S) 0.00046 0.46226 23 H 3 px Ryd( 2p) 0.00039 2.82329 24 H 3 py Ryd( 2p) 0.00005 2.09594 25 H 3 pz Ryd( 2p) 0.00006 2.15936 26 H 4 S Val( 1S) 0.72824 -0.10596 27 H 4 S Ryd( 2S) 0.00051 0.46545 28 H 4 px Ryd( 2p) 0.00008 2.21913 29 H 4 py Ryd( 2p) 0.00017 2.24760 30 H 4 pz Ryd( 2p) 0.00026 2.59780 31 C 5 S Cor( 1S) 1.99946 -10.30175 32 C 5 S Val( 2S) 1.11896 -0.48846 33 C 5 S Ryd( 3S) 0.00134 1.10039 34 C 5 S Ryd( 4S) 0.00001 4.12379 35 C 5 px Val( 2p) 1.23345 -0.30878 36 C 5 px Ryd( 3p) 0.00307 0.51022 37 C 5 py Val( 2p) 1.18350 -0.30329 38 C 5 py Ryd( 3p) 0.00319 0.49069 39 C 5 pz Val( 2p) 0.93850 -0.28516 40 C 5 pz Ryd( 3p) 0.00334 0.43146 41 C 5 dxy Ryd( 3d) 0.00050 2.00125 42 C 5 dxz Ryd( 3d) 0.00055 1.95018 43 C 5 dyz Ryd( 3d) 0.00097 2.07909 44 C 5 dx2y2 Ryd( 3d) 0.00084 2.29397 45 C 5 dz2 Ryd( 3d) 0.00085 2.14298 46 H 6 S Val( 1S) 0.72951 -0.10255 47 H 6 S Ryd( 2S) 0.00050 0.46721 48 H 6 px Ryd( 2p) 0.00008 2.21982 49 H 6 py Ryd( 2p) 0.00010 2.28892 50 H 6 pz Ryd( 2p) 0.00033 2.56871 51 H 7 S Val( 1S) 0.71681 -0.09015 52 H 7 S Ryd( 2S) 0.00062 0.50401 53 H 7 px Ryd( 2p) 0.00009 2.23694 54 H 7 py Ryd( 2p) 0.00037 2.75899 55 H 7 pz Ryd( 2p) 0.00005 2.11671 56 H 8 S Val( 1S) 0.72527 -0.09951 57 H 8 S Ryd( 2S) 0.00048 0.46685 58 H 8 px Ryd( 2p) 0.00039 2.82474 59 H 8 py Ryd( 2p) 0.00005 2.14864 60 H 8 pz Ryd( 2p) 0.00005 2.10637 61 C 9 S Cor( 1S) 1.99915 -10.34205 62 C 9 S Val( 2S) 1.05524 -0.47723 63 C 9 S Ryd( 3S) 0.00201 1.23111 64 C 9 S Ryd( 4S) 0.00004 4.18106 65 C 9 px Val( 2p) 0.81128 -0.30262 66 C 9 px Ryd( 3p) 0.00259 0.45066 67 C 9 py Val( 2p) 1.15687 -0.33122 68 C 9 py Ryd( 3p) 0.00257 0.47419 69 C 9 pz Val( 2p) 1.31921 -0.34817 70 C 9 pz Ryd( 3p) 0.00431 0.69605 71 C 9 dxy Ryd( 3d) 0.00070 1.98646 72 C 9 dxz Ryd( 3d) 0.00054 1.92630 73 C 9 dyz Ryd( 3d) 0.00083 2.18869 74 C 9 dx2y2 Ryd( 3d) 0.00135 2.04548 75 C 9 dz2 Ryd( 3d) 0.00095 2.10084 76 H 10 S Val( 1S) 0.68973 -0.10784 77 H 10 S Ryd( 2S) 0.00091 0.44777 78 H 10 px Ryd( 2p) 0.00010 2.18779 79 H 10 py Ryd( 2p) 0.00015 2.35191 80 H 10 pz Ryd( 2p) 0.00027 2.59104 81 H 11 S Val( 1S) 0.68973 -0.10784 82 H 11 S Ryd( 2S) 0.00091 0.44777 83 H 11 px Ryd( 2p) 0.00010 2.18779 84 H 11 py Ryd( 2p) 0.00015 2.35191 85 H 11 pz Ryd( 2p) 0.00027 2.59104 86 C 12 S Cor( 1S) 1.99946 -10.30175 87 C 12 S Val( 2S) 1.11896 -0.48846 88 C 12 S Ryd( 3S) 0.00134 1.10039 89 C 12 S Ryd( 4S) 0.00001 4.12379 90 C 12 px Val( 2p) 1.23345 -0.30878 91 C 12 px Ryd( 3p) 0.00307 0.51022 92 C 12 py Val( 2p) 1.18350 -0.30329 93 C 12 py Ryd( 3p) 0.00319 0.49069 94 C 12 pz Val( 2p) 0.93850 -0.28516 95 C 12 pz Ryd( 3p) 0.00334 0.43146 96 C 12 dxy Ryd( 3d) 0.00050 2.00125 97 C 12 dxz Ryd( 3d) 0.00055 1.95018 98 C 12 dyz Ryd( 3d) 0.00097 2.07909 99 C 12 dx2y2 Ryd( 3d) 0.00084 2.29397 100 C 12 dz2 Ryd( 3d) 0.00085 2.14298 101 H 13 S Val( 1S) 0.72527 -0.09951 102 H 13 S Ryd( 2S) 0.00048 0.46685 103 H 13 px Ryd( 2p) 0.00039 2.82474 104 H 13 py Ryd( 2p) 0.00005 2.14864 105 H 13 pz Ryd( 2p) 0.00005 2.10637 106 H 14 S Val( 1S) 0.71681 -0.09015 107 H 14 S Ryd( 2S) 0.00062 0.50401 108 H 14 px Ryd( 2p) 0.00009 2.23694 109 H 14 py Ryd( 2p) 0.00037 2.75899 110 H 14 pz Ryd( 2p) 0.00005 2.11671 111 H 15 S Val( 1S) 0.72951 -0.10255 112 H 15 S Ryd( 2S) 0.00050 0.46721 113 H 15 px Ryd( 2p) 0.00008 2.21982 114 H 15 py Ryd( 2p) 0.00010 2.28892 115 H 15 pz Ryd( 2p) 0.00033 2.56871 116 N 16 S Cor( 1S) 1.99950 -14.50012 117 N 16 S Val( 2S) 1.25954 -0.83729 118 N 16 S Ryd( 3S) 0.00071 1.53823 119 N 16 S Ryd( 4S) 0.00001 3.83141 120 N 16 px Val( 2p) 1.31527 -0.51268 121 N 16 px Ryd( 3p) 0.00024 0.74761 122 N 16 py Val( 2p) 1.35285 -0.51641 123 N 16 py Ryd( 3p) 0.00053 0.81823 124 N 16 pz Val( 2p) 1.35548 -0.51535 125 N 16 pz Ryd( 3p) 0.00039 0.82637 126 N 16 dxy Ryd( 3d) 0.00071 1.83733 127 N 16 dxz Ryd( 3d) 0.00075 1.83552 128 N 16 dyz Ryd( 3d) 0.00095 1.98424 129 N 16 dx2y2 Ryd( 3d) 0.00109 2.07255 130 N 16 dz2 Ryd( 3d) 0.00103 2.01857 131 C 17 S Cor( 1S) 1.99940 -10.27351 132 C 17 S Val( 2S) 0.83803 -0.32310 133 C 17 S Ryd( 3S) 0.00738 0.93423 134 C 17 S Ryd( 4S) 0.00029 3.48952 135 C 17 px Val( 2p) 0.98350 -0.25598 136 C 17 px Ryd( 3p) 0.00506 0.51899 137 C 17 py Val( 2p) 0.98628 -0.14337 138 C 17 py Ryd( 3p) 0.01606 0.58140 139 C 17 pz Val( 2p) 0.95089 -0.27662 140 C 17 pz Ryd( 3p) 0.00233 0.46881 141 C 17 dxy Ryd( 3d) 0.00057 2.44314 142 C 17 dxz Ryd( 3d) 0.00007 1.67559 143 C 17 dyz Ryd( 3d) 0.00076 2.15156 144 C 17 dx2y2 Ryd( 3d) 0.00048 2.44487 145 C 17 dz2 Ryd( 3d) 0.00019 1.95620 146 N 18 S Cor( 1S) 1.99966 -14.24947 147 N 18 S Val( 2S) 1.59679 -0.75080 148 N 18 S Ryd( 3S) 0.00415 1.73397 149 N 18 S Ryd( 4S) 0.00000 3.91902 150 N 18 px Val( 2p) 1.06952 -0.30746 151 N 18 px Ryd( 3p) 0.00038 0.64790 152 N 18 py Val( 2p) 1.44039 -0.33546 153 N 18 py Ryd( 3p) 0.00209 0.64453 154 N 18 pz Val( 2p) 1.05917 -0.30480 155 N 18 pz Ryd( 3p) 0.00023 0.65135 156 N 18 dxy Ryd( 3d) 0.00408 1.94039 157 N 18 dxz Ryd( 3d) 0.00070 1.59867 158 N 18 dyz Ryd( 3d) 0.00363 1.70687 159 N 18 dx2y2 Ryd( 3d) 0.00411 1.96191 160 N 18 dz2 Ryd( 3d) 0.00137 1.78353 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48530 1.99946 4.47116 0.01468 6.48530 H 2 0.27074 0.00000 0.72824 0.00101 0.72926 H 3 0.27685 0.00000 0.72219 0.00096 0.72315 H 4 0.27074 0.00000 0.72824 0.00101 0.72926 C 5 -0.48853 1.99946 4.47440 0.01468 6.48853 H 6 0.26948 0.00000 0.72951 0.00101 0.73052 H 7 0.28206 0.00000 0.71681 0.00113 0.71794 H 8 0.27375 0.00000 0.72527 0.00098 0.72625 C 9 -0.35763 1.99915 4.34259 0.01589 6.35763 H 10 0.30884 0.00000 0.68973 0.00143 0.69116 H 11 0.30884 0.00000 0.68973 0.00143 0.69116 C 12 -0.48853 1.99946 4.47440 0.01468 6.48853 H 13 0.27375 0.00000 0.72527 0.00098 0.72625 H 14 0.28206 0.00000 0.71681 0.00113 0.71794 H 15 0.26948 0.00000 0.72951 0.00101 0.73052 N 16 -0.28904 1.99950 5.28314 0.00641 7.28904 C 17 0.20871 1.99940 3.75870 0.03319 5.79129 N 18 -0.18627 1.99966 5.16587 0.02074 7.18627 ======================================================================= * Total * 1.00000 13.99608 39.87159 0.13233 54.00000 Natural Population -------------------------------------------------------- Core 13.99608 ( 99.9720% of 14) Valence 39.87159 ( 99.6790% of 40) Natural Minimal Basis 53.86767 ( 99.7549% of 54) Natural Rydberg Basis 0.13233 ( 0.2451% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.72) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.72) H 8 1S( 0.73) C 9 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 10 1S( 0.69) H 11 1S( 0.69) C 12 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 13 1S( 0.73) H 14 1S( 0.72) H 15 1S( 0.73) N 16 [core]2S( 1.26)2p( 4.02) C 17 [core]2S( 0.84)2p( 2.92)3S( 0.01)3p( 0.02) N 18 [core]2S( 1.60)2p( 3.57)3d( 0.01) 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 53.68738 0.31262 7 19 0 1 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99606 ( 99.972% of 14) Valence Lewis 39.69132 ( 99.228% of 40) ================== ============================ Total Lewis 53.68738 ( 99.421% of 54) ----------------------------------------------------- Valence non-Lewis 0.23953 ( 0.444% of 54) Rydberg non-Lewis 0.07310 ( 0.135% of 54) ================== ============================ Total non-Lewis 0.31262 ( 0.579% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99104) BD ( 1) C 1 - H 2 ( 63.55%) 0.7972* C 1 s( 26.48%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 -0.2964 0.0159 0.3829 0.0195 0.7068 -0.0116 -0.0059 -0.0130 0.0121 0.0009 0.0133 ( 36.45%) 0.6037* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0052 -0.0141 -0.0177 2. (1.98974) BD ( 1) C 1 - H 3 ( 63.82%) 0.7988* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 0.8561 -0.0071 -0.0300 0.0256 0.0000 0.0000 -0.0054 0.0000 0.0000 0.0190 -0.0110 ( 36.18%) 0.6015* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0229 -0.0036 0.0000 3. (1.99104) BD ( 1) C 1 - H 4 ( 63.55%) 0.7972* C 1 s( 26.48%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 -0.2964 0.0159 0.3829 0.0195 -0.7068 0.0116 -0.0059 0.0130 -0.0121 0.0009 0.0133 ( 36.45%) 0.6037* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0052 -0.0141 0.0177 4. (1.98350) BD ( 1) C 1 - N 16 ( 33.36%) 0.5776* C 1 s( 20.57%)p 3.85( 79.27%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 -0.3001 -0.0096 -0.8373 -0.0370 0.0000 0.0000 0.0223 0.0000 0.0000 -0.0270 -0.0207 ( 66.64%) 0.8163* N 16 s( 25.21%)p 2.96( 74.76%)d 0.00( 0.03%) 0.0000 0.5021 0.0001 0.0000 0.2860 0.0037 0.8159 -0.0023 0.0000 0.0000 0.0088 0.0000 0.0000 -0.0124 -0.0094 5. (1.99102) BD ( 1) C 5 - H 6 ( 63.48%) 0.7968* C 5 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 -0.2916 0.0147 0.4284 -0.0203 0.6829 0.0117 -0.0086 -0.0112 0.0167 -0.0032 0.0065 ( 36.52%) 0.6043* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0054 -0.0081 -0.0211 6. (1.98996) BD ( 1) C 5 - H 7 ( 64.14%) 0.8009* C 5 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.3010 -0.0160 0.7992 -0.0021 0.0179 -0.0227 -0.0142 -0.0015 -0.0042 0.0128 0.0110 ( 35.86%) 0.5988* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0061 -0.0224 0.0033 7. (1.98976) BD ( 1) C 5 - H 8 ( 63.66%) 0.7979* C 5 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 0.8559 -0.0062 0.0128 -0.0134 -0.0303 0.0220 0.0029 -0.0052 0.0000 0.0191 -0.0110 ( 36.34%) 0.6028* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0228 0.0021 -0.0032 8. (1.98448) BD ( 1) C 5 - N 16 ( 33.12%) 0.5755* C 5 s( 20.23%)p 3.94( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 -0.3006 -0.0112 0.4192 0.0188 -0.7269 -0.0328 -0.0113 0.0196 -0.0274 -0.0036 0.0204 ( 66.88%) 0.8178* N 16 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 0.2819 0.0015 -0.4085 0.0001 0.7070 -0.0008 -0.0043 0.0077 -0.0118 -0.0017 0.0092 9. (1.97039) BD ( 1) C 9 - H 10 ( 65.40%) 0.8087* C 9 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 -0.2378 -0.0188 0.4264 0.0007 -0.7067 0.0193 -0.0032 0.0090 -0.0135 -0.0030 0.0132 ( 34.60%) 0.5882* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0094 -0.0121 0.0180 10. (1.97039) BD ( 1) C 9 - H 11 ( 65.40%) 0.8087* C 9 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 -0.2378 -0.0188 0.4264 0.0007 0.7067 -0.0193 -0.0032 -0.0090 0.0135 -0.0030 0.0132 ( 34.60%) 0.5882* H 11 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0094 -0.0121 -0.0180 11. (1.97747) BD ( 1) C 9 - N 16 ( 35.48%) 0.5956* C 9 s( 20.82%)p 3.80( 79.04%)d 0.01( 0.14%) 0.0000 -0.4558 0.0205 0.0000 -0.8872 -0.0303 0.0489 -0.0029 0.0000 0.0000 0.0061 0.0000 0.0000 -0.0315 0.0197 ( 64.52%) 0.8033* N 16 s( 24.08%)p 3.15( 75.88%)d 0.00( 0.04%) 0.0000 -0.4907 0.0010 -0.0003 0.8711 0.0008 -0.0035 -0.0042 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0168 0.0097 12. (1.98885) BD ( 1) C 9 - C 17 ( 51.35%) 0.7166* C 9 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5196 -0.0093 0.0016 -0.3100 -0.0166 -0.7956 0.0026 0.0000 0.0000 0.0135 0.0000 0.0000 -0.0186 -0.0126 ( 48.65%) 0.6975* C 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 0.7202 0.0407 0.0020 0.2763 -0.0158 0.6346 -0.0012 0.0000 0.0000 0.0140 0.0000 0.0000 -0.0093 -0.0105 13. (1.98976) BD ( 1) C 12 - H 13 ( 63.66%) 0.7979* C 12 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 0.8559 -0.0062 0.0128 -0.0134 0.0303 -0.0220 0.0029 0.0052 0.0000 0.0191 -0.0110 ( 36.34%) 0.6028* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0228 0.0021 0.0032 14. (1.98996) BD ( 1) C 12 - H 14 ( 64.14%) 0.8009* C 12 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.3010 -0.0160 0.7992 -0.0021 -0.0179 0.0227 -0.0142 0.0015 0.0042 0.0128 0.0110 ( 35.86%) 0.5988* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0061 -0.0224 -0.0033 15. (1.99102) BD ( 1) C 12 - H 15 ( 63.48%) 0.7968* C 12 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 -0.2916 0.0147 0.4284 -0.0203 -0.6829 -0.0117 -0.0086 0.0112 -0.0167 -0.0032 0.0065 ( 36.52%) 0.6043* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0054 -0.0081 0.0211 16. (1.98448) BD ( 1) C 12 - N 16 ( 33.12%) 0.5755* C 12 s( 20.23%)p 3.94( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 -0.3006 -0.0112 0.4192 0.0188 0.7269 0.0328 -0.0113 -0.0196 0.0274 -0.0036 0.0204 ( 66.88%) 0.8178* N 16 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 0.2819 0.0015 -0.4085 0.0001 -0.7070 0.0008 -0.0043 -0.0077 0.0118 -0.0017 0.0092 17. (1.99595) BD ( 1) C 17 - N 18 ( 42.68%) 0.6533* C 17 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 -0.2528 -0.0277 -0.6724 -0.0586 0.0000 0.0000 0.0085 0.0000 0.0000 -0.0102 -0.0084 ( 57.32%) 0.7571* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 0.2947 0.0024 0.6767 0.0078 0.0000 0.0000 0.0376 0.0000 0.0000 -0.0358 -0.0303 18. (1.98640) BD ( 2) C 17 - N 18 ( 47.13%) 0.6865* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0159 0.0000 -0.0060 -0.0227 0.0000 0.0000 ( 52.87%) 0.7271* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0143 0.0000 0.0255 0.0584 0.0000 0.0000 19. (1.96828) BD ( 3) C 17 - N 18 ( 49.36%) 0.7026* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) 0.0001 -0.0255 0.0157 0.0026 0.9259 -0.0202 -0.3754 0.0102 0.0000 0.0000 -0.0156 0.0000 0.0000 -0.0128 -0.0011 ( 50.64%) 0.7116* N 18 s( 0.03%)p99.99( 99.57%)d15.46( 0.40%) 0.0000 -0.0160 0.0026 -0.0004 0.9205 0.0137 -0.3849 -0.0071 0.0000 0.0000 0.0439 0.0000 0.0000 0.0460 -0.0003 20. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99945) CR ( 1) C 5 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. (1.99915) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99945) CR ( 1) C 12 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 24. (1.99950) CR ( 1) N 16 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99940) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99965) CR ( 1) N 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 -0.0002 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.96784) LP ( 1) N 18 s( 54.90%)p 0.82( 45.03%)d 0.00( 0.07%) -0.0007 0.7407 0.0204 -0.0002 -0.2477 0.0082 -0.6230 0.0262 0.0000 0.0000 -0.0160 0.0000 0.0000 0.0158 0.0125 28. (0.00310) RY*( 1) C 1 s( 0.00%)p 1.00( 91.10%)d 0.10( 8.90%) 0.0000 0.0025 0.0060 -0.0008 -0.0226 -0.9017 0.0057 0.3120 0.0000 0.0000 0.1925 0.0000 0.0000 0.2159 -0.0727 29. (0.00303) RY*( 2) C 1 s( 0.00%)p 1.00( 90.34%)d 0.11( 9.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0207 0.9503 0.0000 -0.0170 -0.3103 0.0000 0.0000 30. (0.00137) RY*( 3) C 1 s( 61.05%)p 0.61( 37.07%)d 0.03( 1.88%) 0.0000 -0.0071 0.7813 0.0068 -0.0134 0.2079 -0.0420 0.5706 0.0000 0.0000 0.0821 0.0000 0.0000 -0.0774 -0.0780 31. (0.00027) RY*( 4) C 1 s( 36.54%)p 1.66( 60.48%)d 0.08( 2.99%) 0.0000 0.0170 0.5738 0.1891 0.0112 -0.2416 0.0333 -0.7384 0.0000 0.0000 0.1171 0.0000 0.0000 -0.0916 -0.0880 32. (0.00002) RY*( 5) C 1 s( 2.04%)p 1.98( 4.03%)d46.10( 93.93%) 33. (0.00001) RY*( 6) C 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 34. (0.00002) RY*( 7) C 1 s( 2.45%)p 1.92( 4.70%)d37.95( 92.85%) 35. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 9.66%)d 9.35( 90.34%) 36. (0.00001) RY*( 9) C 1 s( 2.09%)p 0.27( 0.57%)d46.47( 97.33%) 37. (0.00000) RY*(10) C 1 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 38. (0.00051) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0062 0.0294 0.0341 39. (0.00006) RY*( 2) H 2 s( 0.02%)p99.99( 99.98%) 40. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 41. (0.00000) RY*( 4) H 2 s( 0.24%)p99.99( 99.76%) 42. (0.00046) RY*( 1) H 3 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0424 0.0059 0.0000 43. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00006) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 46. (0.00051) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0062 0.0294 -0.0341 47. (0.00006) RY*( 2) H 4 s( 0.02%)p99.99( 99.98%) 48. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.24%)p99.99( 99.76%) 50. (0.00309) RY*( 1) C 5 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0267 -0.0017 0.0082 0.4252 -0.0140 -0.6718 -0.0128 -0.5274 0.0574 -0.0624 0.1164 0.0372 0.2580 51. (0.00283) RY*( 2) C 5 s( 0.01%)p 1.00( 91.02%)d 0.10( 8.97%) 0.0000 -0.0015 0.0072 -0.0035 0.0193 0.7968 0.0123 0.5234 0.0005 -0.0293 0.0849 -0.1511 -0.1037 -0.2207 0.0124 52. (0.00149) RY*( 3) C 5 s( 59.57%)p 0.65( 38.84%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0035 -0.0150 0.1976 0.0224 -0.2660 -0.0378 0.5257 -0.0368 0.0770 -0.0837 0.0125 0.0391 53. (0.00029) RY*( 4) C 5 s( 37.65%)p 1.56( 58.68%)d 0.10( 3.68%) 0.0000 0.0167 0.5870 0.1776 0.0120 -0.2546 -0.0161 0.3536 0.0291 -0.6290 -0.0741 0.0996 -0.1135 -0.0189 0.0899 54. (0.00001) RY*( 5) C 5 s( 1.39%)p 0.90( 1.25%)d69.92( 97.36%) 55. (0.00002) RY*( 6) C 5 s( 1.90%)p 1.55( 2.94%)d49.96( 95.15%) 56. (0.00002) RY*( 7) C 5 s( 1.70%)p 1.78( 3.02%)d56.08( 95.28%) 57. (0.00002) RY*( 8) C 5 s( 0.47%)p10.55( 4.90%)d99.99( 94.63%) 58. (0.00002) RY*( 9) C 5 s( 3.68%)p 1.70( 6.27%)d24.46( 90.05%) 59. (0.00000) RY*(10) C 5 s( 93.54%)p 0.03( 2.37%)d 0.04( 4.09%) 60. (0.00050) RY*( 1) H 6 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0081 0.0073 0.0408 61. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 62. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 63. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 64. (0.00062) RY*( 1) H 7 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 0.0327 -0.0191 0.0169 65. (0.00006) RY*( 2) H 7 s( 0.12%)p99.99( 99.88%) 66. (0.00005) RY*( 3) H 7 s( 0.02%)p99.99( 99.98%) 67. (0.00001) RY*( 4) H 7 s( 0.09%)p99.99( 99.91%) 68. (0.00048) RY*( 1) H 8 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 0.0421 -0.0070 0.0119 69. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.25%)p99.99( 99.75%) 72. (0.00384) RY*( 1) C 9 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0324 0.9535 0.0000 0.2513 -0.1630 0.0000 0.0000 73. (0.00323) RY*( 2) C 9 s( 0.72%)p99.99( 88.44%)d14.97( 10.84%) 0.0000 -0.0011 0.0799 0.0293 0.0178 -0.3616 -0.0097 -0.8679 0.0000 0.0000 -0.3177 0.0000 0.0000 -0.0331 0.0797 74. (0.00182) RY*( 3) C 9 s( 87.81%)p 0.12( 10.32%)d 0.02( 1.86%) 0.0000 0.0025 0.9370 0.0109 0.0295 -0.2388 -0.0130 0.2125 0.0000 0.0000 -0.0694 0.0000 0.0000 -0.1096 -0.0426 75. (0.00063) RY*( 4) C 9 s( 1.69%)p30.73( 52.03%)d27.34( 46.28%) 0.0000 0.0128 0.1261 -0.0294 -0.0068 0.7120 -0.0022 -0.1151 0.0000 0.0000 -0.3637 0.0000 0.0000 -0.5434 0.1877 76. (0.00038) RY*( 5) C 9 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0100 0.0261 0.0000 0.4733 0.8804 0.0000 0.0000 77. (0.00037) RY*( 6) C 9 s( 8.26%)p 4.67( 38.58%)d 6.44( 53.16%) 0.0000 0.0090 0.2872 -0.0053 -0.0440 0.5453 -0.0032 -0.2942 0.0000 0.0000 0.1278 0.0000 0.0000 0.6860 -0.2114 78. (0.00004) RY*( 7) C 9 s( 0.67%)p15.42( 10.30%)d99.99( 89.03%) 79. (0.00003) RY*( 8) C 9 s( 97.35%)p 0.00( 0.17%)d 0.03( 2.48%) 80. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 8.95%)d10.18( 91.05%) 81. (0.00001) RY*(10) C 9 s( 3.46%)p 0.13( 0.44%)d27.75( 96.10%) 82. (0.00094) RY*( 1) H 10 s( 97.98%)p 0.02( 2.02%) -0.0020 0.9898 -0.0773 -0.0967 -0.0700 83. (0.00005) RY*( 2) H 10 s( 0.03%)p99.99( 99.97%) 84. (0.00005) RY*( 3) H 10 s( 1.75%)p56.07( 98.25%) 85. (0.00001) RY*( 4) H 10 s( 0.29%)p99.99( 99.71%) 86. (0.00094) RY*( 1) H 11 s( 97.98%)p 0.02( 2.02%) -0.0020 0.9898 -0.0773 -0.0967 0.0700 87. (0.00005) RY*( 2) H 11 s( 0.03%)p99.99( 99.97%) 88. (0.00005) RY*( 3) H 11 s( 1.75%)p56.07( 98.25%) 89. (0.00001) RY*( 4) H 11 s( 0.29%)p99.99( 99.71%) 90. (0.00309) RY*( 1) C 12 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0267 -0.0017 0.0082 0.4252 -0.0140 -0.6718 0.0128 0.5274 0.0574 0.0624 -0.1164 0.0372 0.2580 91. (0.00283) RY*( 2) C 12 s( 0.01%)p 1.00( 91.02%)d 0.10( 8.97%) 0.0000 -0.0015 0.0072 -0.0035 0.0193 0.7968 0.0123 0.5234 -0.0005 0.0293 0.0849 0.1511 0.1037 -0.2207 0.0124 92. (0.00149) RY*( 3) C 12 s( 59.57%)p 0.65( 38.84%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0035 -0.0150 0.1976 0.0224 -0.2660 0.0378 -0.5257 -0.0368 -0.0770 0.0837 0.0125 0.0391 93. (0.00029) RY*( 4) C 12 s( 37.65%)p 1.56( 58.68%)d 0.10( 3.68%) 0.0000 0.0167 0.5870 0.1776 0.0120 -0.2546 -0.0161 0.3536 -0.0291 0.6290 -0.0741 -0.0996 0.1135 -0.0189 0.0899 94. (0.00001) RY*( 5) C 12 s( 1.39%)p 0.90( 1.25%)d69.92( 97.36%) 95. (0.00002) RY*( 6) C 12 s( 1.90%)p 1.55( 2.94%)d49.96( 95.15%) 96. (0.00002) RY*( 7) C 12 s( 1.70%)p 1.78( 3.02%)d56.08( 95.28%) 97. (0.00002) RY*( 8) C 12 s( 0.47%)p10.55( 4.90%)d99.99( 94.63%) 98. (0.00002) RY*( 9) C 12 s( 3.68%)p 1.70( 6.27%)d24.46( 90.05%) 99. (0.00000) RY*(10) C 12 s( 93.54%)p 0.03( 2.37%)d 0.04( 4.09%) 100. (0.00048) RY*( 1) H 13 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 0.0421 -0.0070 -0.0119 101. (0.00005) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 102. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 103. (0.00000) RY*( 4) H 13 s( 0.25%)p99.99( 99.75%) 104. (0.00062) RY*( 1) H 14 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 0.0327 -0.0191 -0.0169 105. (0.00006) RY*( 2) H 14 s( 0.12%)p99.99( 99.88%) 106. (0.00005) RY*( 3) H 14 s( 0.02%)p99.99( 99.98%) 107. (0.00001) RY*( 4) H 14 s( 0.09%)p99.99( 99.91%) 108. (0.00050) RY*( 1) H 15 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0081 0.0073 -0.0408 109. (0.00005) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 112. (0.00075) RY*( 1) N 16 s( 72.02%)p 0.09( 6.81%)d 0.29( 21.17%) 0.0000 0.0011 0.8486 -0.0030 -0.0040 0.0801 -0.0022 0.2484 0.0000 0.0000 -0.2994 0.0000 0.0000 -0.3246 -0.1291 113. (0.00075) RY*( 2) N 16 s( 0.00%)p 1.00( 23.93%)d 3.18( 76.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0070 -0.4892 0.0000 0.8562 0.1661 0.0000 0.0000 114. (0.00068) RY*( 3) N 16 s( 14.53%)p 0.02( 0.23%)d 5.87( 85.24%) 0.0000 0.0008 0.3805 0.0225 -0.0054 -0.0049 0.0051 -0.0467 0.0000 0.0000 0.5836 0.0000 0.0000 0.1405 0.7015 115. (0.00065) RY*( 4) N 16 s( 0.00%)p 1.00( 9.98%)d 9.02( 90.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0163 0.3155 0.0000 -0.0037 0.9488 0.0000 0.0000 116. (0.00061) RY*( 5) N 16 s( 5.07%)p 7.74( 39.21%)d10.99( 55.72%) 0.0000 0.0008 0.2222 -0.0362 0.0005 0.0207 -0.0162 -0.6256 0.0000 0.0000 0.4932 0.0000 0.0000 -0.1303 -0.5450 117. (0.00057) RY*( 6) N 16 s( 6.37%)p 0.41( 2.63%)d14.30( 91.01%) 0.0000 0.0000 0.2515 0.0208 0.0213 -0.0021 0.0032 0.1607 0.0000 0.0000 -0.0045 0.0000 0.0000 0.9043 -0.3037 118. (0.00040) RY*( 7) N 16 s( 1.66%)p32.31( 53.52%)d27.06( 44.82%) 0.0000 0.0003 0.1153 -0.0571 -0.0031 0.1972 0.0106 -0.7044 0.0000 0.0000 -0.5557 0.0000 0.0000 0.1984 0.3163 119. (0.00022) RY*( 8) N 16 s( 0.00%)p 1.00( 66.13%)d 0.51( 33.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0092 0.8131 0.0000 0.5165 -0.2682 0.0000 0.0000 120. (0.00021) RY*( 9) N 16 s( 0.92%)p99.99( 97.24%)d 2.00( 1.84%) 0.0000 0.0031 0.0953 0.0096 0.0017 -0.9766 0.0034 -0.1366 0.0000 0.0000 -0.1297 0.0000 0.0000 0.0076 0.0386 121. (0.00001) RY*(10) N 16 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 122. (0.01851) RY*( 1) C 17 s( 17.98%)p 4.53( 81.39%)d 0.03( 0.63%) 0.0000 0.0440 0.4155 -0.0725 -0.0298 0.3384 -0.0558 0.8339 0.0000 0.0000 0.0552 0.0000 0.0000 -0.0405 -0.0399 123. (0.00266) RY*( 2) C 17 s( 0.00%)p 1.00( 85.44%)d 0.17( 14.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.9240 0.0000 0.1030 0.3674 0.0000 0.0000 124. (0.00211) RY*( 3) C 17 s( 15.15%)p 5.24( 79.45%)d 0.36( 5.40%) 0.0000 -0.0184 0.3818 0.0734 -0.0366 -0.8741 -0.0089 0.1701 0.0000 0.0000 -0.1320 0.0000 0.0000 -0.1908 0.0127 125. (0.00086) RY*( 4) C 17 s( 67.53%)p 0.32( 21.75%)d 0.16( 10.72%) 0.0000 -0.0087 0.7568 0.3201 -0.0109 0.1891 -0.0305 -0.4250 0.0000 0.0000 0.1626 0.0000 0.0000 0.2842 -0.0027 126. (0.00009) RY*( 5) C 17 s( 66.82%)p 0.06( 4.04%)d 0.44( 29.14%) 127. (0.00002) RY*( 6) C 17 s( 27.55%)p 0.12( 3.28%)d 2.51( 69.17%) 128. (0.00003) RY*( 7) C 17 s( 0.00%)p 1.00( 7.02%)d13.24( 92.98%) 129. (0.00001) RY*( 8) C 17 s( 0.00%)p 1.00( 7.59%)d12.17( 92.41%) 130. (0.00001) RY*( 9) C 17 s( 4.42%)p 2.31( 10.22%)d19.33( 85.36%) 131. (0.00000) RY*(10) C 17 s( 0.48%)p 0.10( 0.05%)d99.99( 99.48%) 132. (0.00222) RY*( 1) N 18 s( 72.03%)p 0.38( 27.08%)d 0.01( 0.89%) 0.0000 0.0254 0.8482 0.0180 0.0120 -0.0524 0.0343 -0.5164 0.0000 0.0000 -0.0816 0.0000 0.0000 0.0228 0.0411 133. (0.00016) RY*( 2) N 18 s( 21.23%)p 2.90( 61.55%)d 0.81( 17.22%) 0.0000 -0.0221 0.4449 -0.1177 0.0020 0.4875 0.0028 0.6147 0.0000 0.0000 0.2012 0.0000 0.0000 -0.2955 -0.2107 134. (0.00002) RY*( 3) N 18 s( 6.62%)p12.58( 83.25%)d 1.53( 10.14%) 135. (0.00000) RY*( 4) N 18 s( 96.02%)p 0.04( 3.82%)d 0.00( 0.16%) 136. (0.00001) RY*( 5) N 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 137. (0.00001) RY*( 6) N 18 s( 1.04%)p12.40( 12.93%)d82.49( 86.03%) 138. (0.00000) RY*( 7) N 18 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 139. (0.00000) RY*( 8) N 18 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 140. (0.00000) RY*( 9) N 18 s( 2.15%)p 3.57( 7.68%)d41.89( 90.17%) 141. (0.00000) RY*(10) N 18 s( 0.82%)p 5.64( 4.61%)d99.99( 94.57%) 142. (0.00470) BD*( 1) C 1 - H 2 ( 36.45%) 0.6037* C 1 s( 26.48%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 0.2964 -0.0159 -0.3829 -0.0195 -0.7068 0.0116 0.0059 0.0130 -0.0121 -0.0009 -0.0133 ( 63.55%) -0.7972* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0052 0.0141 0.0177 143. (0.00406) BD*( 1) C 1 - H 3 ( 36.18%) 0.6015* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 -0.8561 0.0071 0.0300 -0.0256 0.0000 0.0000 0.0054 0.0000 0.0000 -0.0190 0.0110 ( 63.82%) -0.7988* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0229 0.0036 0.0000 144. (0.00470) BD*( 1) C 1 - H 4 ( 36.45%) 0.6037* C 1 s( 26.48%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 0.2964 -0.0159 -0.3829 -0.0195 0.7068 -0.0116 0.0059 -0.0130 0.0121 -0.0009 -0.0133 ( 63.55%) -0.7972* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0052 0.0141 -0.0177 145. (0.01630) BD*( 1) C 1 - N 16 ( 66.64%) 0.8163* C 1 s( 20.57%)p 3.85( 79.27%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 -0.3001 -0.0096 -0.8373 -0.0370 0.0000 0.0000 0.0223 0.0000 0.0000 -0.0270 -0.0207 ( 33.36%) -0.5776* N 16 s( 25.21%)p 2.96( 74.76%)d 0.00( 0.03%) 0.0000 0.5021 0.0001 0.0000 0.2860 0.0037 0.8159 -0.0023 0.0000 0.0000 0.0088 0.0000 0.0000 -0.0124 -0.0094 146. (0.00443) BD*( 1) C 5 - H 6 ( 36.52%) 0.6043* C 5 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 0.2916 -0.0147 -0.4284 0.0203 -0.6829 -0.0117 0.0086 0.0112 -0.0167 0.0032 -0.0065 ( 63.48%) -0.7968* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0054 0.0081 0.0211 147. (0.00555) BD*( 1) C 5 - H 7 ( 35.86%) 0.5988* C 5 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.3010 0.0160 -0.7992 0.0021 -0.0179 0.0227 0.0142 0.0015 0.0042 -0.0128 -0.0110 ( 64.14%) -0.8009* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0061 0.0224 -0.0033 148. (0.00412) BD*( 1) C 5 - H 8 ( 36.34%) 0.6028* C 5 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 -0.8559 0.0062 -0.0128 0.0134 0.0303 -0.0220 -0.0029 0.0052 0.0000 -0.0191 0.0110 ( 63.66%) -0.7979* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0228 -0.0021 0.0032 149. (0.01787) BD*( 1) C 5 - N 16 ( 66.88%) 0.8178* C 5 s( 20.23%)p 3.94( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 -0.3006 -0.0112 0.4192 0.0188 -0.7269 -0.0328 -0.0113 0.0196 -0.0274 -0.0036 0.0204 ( 33.12%) -0.5755* N 16 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 0.2819 0.0015 -0.4085 0.0001 0.7070 -0.0008 -0.0043 0.0077 -0.0118 -0.0017 0.0092 150. (0.01270) BD*( 1) C 9 - H 10 ( 34.60%) 0.5882* C 9 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 0.2378 0.0188 -0.4264 -0.0007 0.7067 -0.0193 0.0032 -0.0090 0.0135 0.0030 -0.0132 ( 65.40%) -0.8087* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0094 0.0121 -0.0180 151. (0.01270) BD*( 1) C 9 - H 11 ( 34.60%) 0.5882* C 9 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 0.2378 0.0188 -0.4264 -0.0007 -0.7067 0.0193 0.0032 0.0090 -0.0135 0.0030 -0.0132 ( 65.40%) -0.8087* H 11 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0094 0.0121 0.0180 152. (0.04330) BD*( 1) C 9 - N 16 ( 64.52%) 0.8033* C 9 s( 20.82%)p 3.80( 79.04%)d 0.01( 0.14%) 0.0000 -0.4558 0.0205 0.0000 -0.8872 -0.0303 0.0489 -0.0029 0.0000 0.0000 0.0061 0.0000 0.0000 -0.0315 0.0197 ( 35.48%) -0.5956* N 16 s( 24.08%)p 3.15( 75.88%)d 0.00( 0.04%) 0.0000 -0.4907 0.0010 -0.0003 0.8711 0.0008 -0.0035 -0.0042 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0168 0.0097 153. (0.02336) BD*( 1) C 9 - C 17 ( 48.65%) 0.6975* C 9 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5196 0.0093 -0.0016 0.3100 0.0166 0.7956 -0.0026 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0186 0.0126 ( 51.35%) -0.7166* C 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 -0.7202 -0.0407 -0.0020 -0.2763 0.0158 -0.6346 0.0012 0.0000 0.0000 -0.0140 0.0000 0.0000 0.0093 0.0105 154. (0.00412) BD*( 1) C 12 - H 13 ( 36.34%) 0.6028* C 12 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 -0.8559 0.0062 -0.0128 0.0134 -0.0303 0.0220 -0.0029 -0.0052 0.0000 -0.0191 0.0110 ( 63.66%) -0.7979* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0228 -0.0021 -0.0032 155. (0.00555) BD*( 1) C 12 - H 14 ( 35.86%) 0.5988* C 12 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.3010 0.0160 -0.7992 0.0021 0.0179 -0.0227 0.0142 -0.0015 -0.0042 -0.0128 -0.0110 ( 64.14%) -0.8009* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0061 0.0224 0.0033 156. (0.00443) BD*( 1) C 12 - H 15 ( 36.52%) 0.6043* C 12 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 0.2916 -0.0147 -0.4284 0.0203 0.6829 0.0117 0.0086 -0.0112 0.0167 0.0032 -0.0065 ( 63.48%) -0.7968* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0054 0.0081 -0.0211 157. (0.01787) BD*( 1) C 12 - N 16 ( 66.88%) 0.8178* C 12 s( 20.23%)p 3.94( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 -0.3006 -0.0112 0.4192 0.0188 0.7269 0.0328 -0.0113 -0.0196 0.0274 -0.0036 0.0204 ( 33.12%) -0.5755* N 16 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 0.2819 0.0015 -0.4085 0.0001 -0.7070 0.0008 -0.0043 -0.0077 0.0118 -0.0017 0.0092 158. (0.00989) BD*( 1) C 17 - N 18 ( 57.32%) 0.7571* C 17 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 -0.2528 -0.0277 -0.6724 -0.0586 0.0000 0.0000 0.0085 0.0000 0.0000 -0.0102 -0.0084 ( 42.68%) -0.6533* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 0.2947 0.0024 0.6767 0.0078 0.0000 0.0000 0.0376 0.0000 0.0000 -0.0358 -0.0303 159. (0.02867) BD*( 2) C 17 - N 18 ( 52.87%) 0.7271* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0159 0.0000 -0.0060 -0.0227 0.0000 0.0000 ( 47.13%) -0.6865* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0143 0.0000 0.0255 0.0584 0.0000 0.0000 160. (0.01520) BD*( 3) C 17 - N 18 ( 50.64%) 0.7116* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) 0.0001 -0.0255 0.0157 0.0026 0.9259 -0.0202 -0.3754 0.0102 0.0000 0.0000 -0.0156 0.0000 0.0000 -0.0128 -0.0011 ( 49.36%) -0.7026* N 18 s( 0.03%)p99.99( 99.57%)d15.46( 0.40%) 0.0000 -0.0160 0.0026 -0.0004 0.9205 0.0137 -0.3849 -0.0071 0.0000 0.0000 0.0439 0.0000 0.0000 0.0460 -0.0003 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 ======================================================================================== 11. BD ( 1) C 9 - N 16 90.0 358.6 90.0 357.1 1.4 -- -- -- 17. BD ( 1) C 17 - N 18 90.0 248.0 90.0 249.0 1.0 90.0 66.5 1.5 18. BD ( 2) C 17 - N 18 90.0 248.0 0.0 0.0 90.0 0.0 0.0 90.0 19. BD ( 3) C 17 - N 18 90.0 248.0 90.0 158.0 90.0 90.0 157.2 89.2 27. LP ( 1) N 18 -- -- 90.0 248.1 -- -- -- -- 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 - H 2 /157. BD*( 1) C 12 - N 16 2.55 0.77 0.040 2. BD ( 1) C 1 - H 3 /152. BD*( 1) C 9 - N 16 2.64 0.74 0.040 3. BD ( 1) C 1 - H 4 /149. BD*( 1) C 5 - N 16 2.55 0.77 0.040 4. BD ( 1) C 1 - N 16 / 51. RY*( 2) C 5 0.82 1.60 0.032 4. BD ( 1) C 1 - N 16 / 73. RY*( 2) C 9 1.13 1.57 0.038 4. BD ( 1) C 1 - N 16 / 91. RY*( 2) C 12 0.82 1.60 0.032 4. BD ( 1) C 1 - N 16 /147. BD*( 1) C 5 - H 7 1.05 1.20 0.032 4. BD ( 1) C 1 - N 16 /149. BD*( 1) C 5 - N 16 0.68 0.97 0.023 4. BD ( 1) C 1 - N 16 /152. BD*( 1) C 9 - N 16 0.71 0.94 0.023 4. BD ( 1) C 1 - N 16 /153. BD*( 1) C 9 - C 17 1.59 1.18 0.039 4. BD ( 1) C 1 - N 16 /155. BD*( 1) C 12 - H 14 1.05 1.20 0.032 4. BD ( 1) C 1 - N 16 /157. BD*( 1) C 12 - N 16 0.68 0.97 0.023 5. BD ( 1) C 5 - H 6 /157. BD*( 1) C 12 - N 16 2.59 0.77 0.040 6. BD ( 1) C 5 - H 7 /145. BD*( 1) C 1 - N 16 2.58 0.76 0.040 7. BD ( 1) C 5 - H 8 /152. BD*( 1) C 9 - N 16 3.00 0.74 0.042 8. BD ( 1) C 5 - N 16 / 29. RY*( 2) C 1 0.95 1.60 0.035 8. BD ( 1) C 5 - N 16 / 72. RY*( 1) C 9 1.22 1.81 0.042 8. BD ( 1) C 5 - N 16 / 90. RY*( 1) C 12 1.27 1.59 0.040 8. BD ( 1) C 5 - N 16 /144. BD*( 1) C 1 - H 4 1.06 1.18 0.032 8. BD ( 1) C 5 - N 16 /145. BD*( 1) C 1 - N 16 0.71 0.96 0.023 8. BD ( 1) C 5 - N 16 /150. BD*( 1) C 9 - H 10 0.99 1.17 0.030 8. BD ( 1) C 5 - N 16 /152. BD*( 1) C 9 - N 16 0.56 0.94 0.021 8. BD ( 1) C 5 - N 16 /156. BD*( 1) C 12 - H 15 1.01 1.19 0.031 8. BD ( 1) C 5 - N 16 /157. BD*( 1) C 12 - N 16 0.64 0.96 0.022 9. BD ( 1) C 9 - H 10 /123. RY*( 2) C 17 1.12 1.45 0.036 9. BD ( 1) C 9 - H 10 /149. BD*( 1) C 5 - N 16 2.64 0.78 0.041 9. BD ( 1) C 9 - H 10 /153. BD*( 1) C 9 - C 17 0.97 0.99 0.028 9. BD ( 1) C 9 - H 10 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 9. BD ( 1) C 9 - H 10 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 9. BD ( 1) C 9 - H 10 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 10. BD ( 1) C 9 - H 11 /123. RY*( 2) C 17 1.12 1.45 0.036 10. BD ( 1) C 9 - H 11 /153. BD*( 1) C 9 - C 17 0.97 0.99 0.028 10. BD ( 1) C 9 - H 11 /157. BD*( 1) C 12 - N 16 2.64 0.78 0.041 10. BD ( 1) C 9 - H 11 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 10. BD ( 1) C 9 - H 11 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 10. BD ( 1) C 9 - H 11 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 11. BD ( 1) C 9 - N 16 / 28. RY*( 1) C 1 1.30 1.60 0.041 11. BD ( 1) C 9 - N 16 / 51. RY*( 2) C 5 0.86 1.60 0.033 11. BD ( 1) C 9 - N 16 / 91. RY*( 2) C 12 0.86 1.60 0.033 11. BD ( 1) C 9 - N 16 /124. RY*( 3) C 17 0.61 1.62 0.028 11. BD ( 1) C 9 - N 16 /143. BD*( 1) C 1 - H 3 0.97 1.19 0.031 11. BD ( 1) C 9 - N 16 /148. BD*( 1) C 5 - H 8 0.95 1.19 0.030 11. BD ( 1) C 9 - N 16 /149. BD*( 1) C 5 - N 16 0.53 0.97 0.020 11. BD ( 1) C 9 - N 16 /154. BD*( 1) C 12 - H 13 0.95 1.19 0.030 11. BD ( 1) C 9 - N 16 /157. BD*( 1) C 12 - N 16 0.53 0.97 0.020 11. BD ( 1) C 9 - N 16 /158. BD*( 1) C 17 - N 18 2.06 1.64 0.052 11. BD ( 1) C 9 - N 16 /160. BD*( 3) C 17 - N 18 2.08 0.85 0.038 12. BD ( 1) C 9 - C 17 /132. RY*( 1) N 18 2.55 2.46 0.071 12. BD ( 1) C 9 - C 17 /145. BD*( 1) C 1 - N 16 1.54 0.96 0.034 12. BD ( 1) C 9 - C 17 /150. BD*( 1) C 9 - H 10 0.61 1.16 0.024 12. BD ( 1) C 9 - C 17 /151. BD*( 1) C 9 - H 11 0.61 1.16 0.024 12. BD ( 1) C 9 - C 17 /158. BD*( 1) C 17 - N 18 5.11 1.63 0.082 13. BD ( 1) C 12 - H 13 /152. BD*( 1) C 9 - N 16 3.00 0.74 0.042 14. BD ( 1) C 12 - H 14 /145. BD*( 1) C 1 - N 16 2.58 0.76 0.040 15. BD ( 1) C 12 - H 15 /149. BD*( 1) C 5 - N 16 2.59 0.77 0.040 16. BD ( 1) C 12 - N 16 / 29. RY*( 2) C 1 0.95 1.60 0.035 16. BD ( 1) C 12 - N 16 / 50. RY*( 1) C 5 1.27 1.59 0.040 16. BD ( 1) C 12 - N 16 / 72. RY*( 1) C 9 1.22 1.81 0.042 16. BD ( 1) C 12 - N 16 /142. BD*( 1) C 1 - H 2 1.06 1.18 0.032 16. BD ( 1) C 12 - N 16 /145. BD*( 1) C 1 - N 16 0.71 0.96 0.023 16. BD ( 1) C 12 - N 16 /146. BD*( 1) C 5 - H 6 1.01 1.19 0.031 16. BD ( 1) C 12 - N 16 /149. BD*( 1) C 5 - N 16 0.64 0.96 0.022 16. BD ( 1) C 12 - N 16 /151. BD*( 1) C 9 - H 11 0.99 1.17 0.030 16. BD ( 1) C 12 - N 16 /152. BD*( 1) C 9 - N 16 0.56 0.94 0.021 17. BD ( 1) C 17 - N 18 / 74. RY*( 3) C 9 0.54 2.41 0.032 17. BD ( 1) C 17 - N 18 /122. RY*( 1) C 17 1.17 1.74 0.040 17. BD ( 1) C 17 - N 18 /153. BD*( 1) C 9 - C 17 5.25 1.47 0.079 18. BD ( 2) C 17 - N 18 /150. BD*( 1) C 9 - H 10 2.02 0.76 0.035 18. BD ( 2) C 17 - N 18 /151. BD*( 1) C 9 - H 11 2.02 0.76 0.035 19. BD ( 3) C 17 - N 18 / 75. RY*( 4) C 9 0.50 1.69 0.026 19. BD ( 3) C 17 - N 18 /150. BD*( 1) C 9 - H 10 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /151. BD*( 1) C 9 - H 11 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /152. BD*( 1) C 9 - N 16 6.38 0.53 0.052 20. CR ( 1) C 1 / 38. RY*( 1) H 2 0.54 10.77 0.068 20. CR ( 1) C 1 / 42. RY*( 1) H 3 0.55 10.76 0.069 20. CR ( 1) C 1 / 46. RY*( 1) H 4 0.54 10.77 0.068 21. CR ( 1) C 5 / 60. RY*( 1) H 6 0.53 10.76 0.068 21. CR ( 1) C 5 / 64. RY*( 1) H 7 0.62 10.81 0.073 21. CR ( 1) C 5 / 68. RY*( 1) H 8 0.54 10.76 0.068 22. CR ( 1) C 9 / 82. RY*( 1) H 10 0.56 10.82 0.069 22. CR ( 1) C 9 / 86. RY*( 1) H 11 0.56 10.82 0.069 22. CR ( 1) C 9 /120. RY*( 9) N 16 0.74 11.12 0.081 22. CR ( 1) C 9 /122. RY*( 1) C 17 1.23 10.86 0.104 22. CR ( 1) C 9 /158. BD*( 1) C 17 - N 18 3.56 11.06 0.177 23. CR ( 1) C 12 /100. RY*( 1) H 13 0.54 10.76 0.068 23. CR ( 1) C 12 /104. RY*( 1) H 14 0.62 10.81 0.073 23. CR ( 1) C 12 /108. RY*( 1) H 15 0.53 10.76 0.068 24. CR ( 1) N 16 / 30. RY*( 3) C 1 0.76 15.43 0.097 24. CR ( 1) N 16 / 52. RY*( 3) C 5 0.78 15.39 0.098 24. CR ( 1) N 16 / 92. RY*( 3) C 12 0.78 15.39 0.098 25. CR ( 1) C 17 / 73. RY*( 2) C 9 1.10 10.92 0.098 25. CR ( 1) C 17 /132. RY*( 1) N 18 0.91 11.82 0.093 25. CR ( 1) C 17 /133. RY*( 2) N 18 0.85 11.40 0.088 25. CR ( 1) C 17 /158. BD*( 1) C 17 - N 18 0.74 10.99 0.081 26. CR ( 1) N 18 /122. RY*( 1) C 17 6.68 14.77 0.282 26. CR ( 1) N 18 /153. BD*( 1) C 9 - C 17 4.76 14.50 0.236 27. LP ( 1) N 18 /122. RY*( 1) C 17 16.69 1.20 0.127 27. LP ( 1) N 18 /126. RY*( 5) C 17 0.81 4.49 0.054 27. LP ( 1) N 18 /153. BD*( 1) C 9 - C 17 12.71 0.94 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11N2) 1. BD ( 1) C 1 - H 2 1.99104 -0.72682 157(v) 2. BD ( 1) C 1 - H 3 1.98974 -0.72525 152(v) 3. BD ( 1) C 1 - H 4 1.99104 -0.72682 149(v) 4. BD ( 1) C 1 - N 16 1.98350 -0.92279 153(v),73(v),147(v),155(v) 51(v),91(v),152(g),149(g) 157(g) 5. BD ( 1) C 5 - H 6 1.99102 -0.72198 157(v) 6. BD ( 1) C 5 - H 7 1.98996 -0.72016 145(v) 7. BD ( 1) C 5 - H 8 1.98976 -0.72136 152(v) 8. BD ( 1) C 5 - N 16 1.98448 -0.92012 90(v),72(v),144(v),156(v) 150(v),29(v),145(g),157(g) 152(g) 9. BD ( 1) C 9 - H 10 1.97039 -0.74002 159(v),158(v),149(v),123(v) 160(v),153(g) 10. BD ( 1) C 9 - H 11 1.97039 -0.74002 159(v),158(v),157(v),123(v) 160(v),153(g) 11. BD ( 1) C 9 - N 16 1.97747 -0.92421 160(v),158(v),28(v),143(v) 148(v),154(v),51(v),91(v) 124(v),149(g),157(g) 12. BD ( 1) C 9 - C 17 1.98885 -0.91559 158(g),132(v),145(v),150(g) 151(g) 13. BD ( 1) C 12 - H 13 1.98976 -0.72136 152(v) 14. BD ( 1) C 12 - H 14 1.98996 -0.72016 145(v) 15. BD ( 1) C 12 - H 15 1.99102 -0.72198 149(v) 16. BD ( 1) C 12 - N 16 1.98448 -0.92012 50(v),72(v),142(v),146(v) 151(v),29(v),145(g),149(g) 152(g) 17. BD ( 1) C 17 - N 18 1.99595 -1.21724 153(g),122(g),74(v) 18. BD ( 2) C 17 - N 18 1.98640 -0.50922 150(v),151(v) 19. BD ( 3) C 17 - N 18 1.96828 -0.50996 152(v),150(v),151(v),75(v) 20. CR ( 1) C 1 1.99946 -10.30705 42(v),38(v),46(v) 21. CR ( 1) C 5 1.99945 -10.30163 64(v),68(v),60(v) 22. CR ( 1) C 9 1.99915 -10.34249 158(v),122(v),120(v),82(v) 86(v) 23. CR ( 1) C 12 1.99945 -10.30163 104(v),100(v),108(v) 24. CR ( 1) N 16 1.99950 -14.50022 52(v),92(v),30(v) 25. CR ( 1) C 17 1.99940 -10.27371 73(v),132(v),133(v),158(g) 26. CR ( 1) N 18 1.99965 -14.25135 122(v),153(v) 27. LP ( 1) N 18 1.96784 -0.68176 122(v),153(v),126(v) 28. RY*( 1) C 1 0.00310 0.67167 29. RY*( 2) C 1 0.00303 0.67765 30. RY*( 3) C 1 0.00137 0.93119 31. RY*( 4) C 1 0.00027 0.82963 32. RY*( 5) C 1 0.00002 1.88646 33. RY*( 6) C 1 0.00001 2.00944 34. RY*( 7) C 1 0.00002 2.09796 35. RY*( 8) C 1 0.00001 1.99181 36. RY*( 9) C 1 0.00001 2.13676 37. RY*( 10) C 1 0.00000 3.86296 38. RY*( 1) H 2 0.00051 0.46150 39. RY*( 2) H 2 0.00006 2.15792 40. RY*( 3) H 2 0.00005 2.14796 41. RY*( 4) H 2 0.00000 2.75758 42. RY*( 1) H 3 0.00046 0.45759 43. RY*( 2) H 3 0.00005 2.15434 44. RY*( 3) H 3 0.00006 2.15936 45. RY*( 4) H 3 0.00000 2.76452 46. RY*( 1) H 4 0.00051 0.46150 47. RY*( 2) H 4 0.00006 2.15792 48. RY*( 3) H 4 0.00005 2.14796 49. RY*( 4) H 4 0.00000 2.75758 50. RY*( 1) C 5 0.00309 0.66726 51. RY*( 2) C 5 0.00283 0.67233 52. RY*( 3) C 5 0.00149 0.89013 53. RY*( 4) C 5 0.00029 0.83119 54. RY*( 5) C 5 0.00001 1.99735 55. RY*( 6) C 5 0.00002 1.92685 56. RY*( 7) C 5 0.00002 2.01085 57. RY*( 8) C 5 0.00002 2.18633 58. RY*( 9) C 5 0.00002 2.07544 59. RY*( 10) C 5 0.00000 3.83401 60. RY*( 1) H 6 0.00050 0.46295 61. RY*( 2) H 6 0.00005 2.15407 62. RY*( 3) H 6 0.00005 2.15673 63. RY*( 4) H 6 0.00000 2.76596 64. RY*( 1) H 7 0.00062 0.50557 65. RY*( 2) H 7 0.00006 2.18105 66. RY*( 3) H 7 0.00005 2.16959 67. RY*( 4) H 7 0.00001 2.75520 68. RY*( 1) H 8 0.00048 0.46248 69. RY*( 2) H 8 0.00005 2.16544 70. RY*( 3) H 8 0.00005 2.14716 71. RY*( 4) H 8 0.00000 2.76650 72. RY*( 1) C 9 0.00384 0.88522 73. RY*( 2) C 9 0.00323 0.64946 74. RY*( 3) C 9 0.00182 1.19154 75. RY*( 4) C 9 0.00063 1.18494 76. RY*( 5) C 9 0.00038 1.94414 77. RY*( 6) C 9 0.00037 1.33423 78. RY*( 7) C 9 0.00004 1.99899 79. RY*( 8) C 9 0.00003 4.09666 80. RY*( 9) C 9 0.00001 1.97685 81. RY*( 10) C 9 0.00001 1.99096 82. RY*( 1) H 10 0.00094 0.47816 83. RY*( 2) H 10 0.00005 2.18441 84. RY*( 3) H 10 0.00005 2.16588 85. RY*( 4) H 10 0.00001 2.74348 86. RY*( 1) H 11 0.00094 0.47816 87. RY*( 2) H 11 0.00005 2.18441 88. RY*( 3) H 11 0.00005 2.16588 89. RY*( 4) H 11 0.00001 2.74348 90. RY*( 1) C 12 0.00309 0.66726 91. RY*( 2) C 12 0.00283 0.67233 92. RY*( 3) C 12 0.00149 0.89013 93. RY*( 4) C 12 0.00029 0.83119 94. RY*( 5) C 12 0.00001 1.99735 95. RY*( 6) C 12 0.00002 1.92685 96. RY*( 7) C 12 0.00002 2.01085 97. RY*( 8) C 12 0.00002 2.18633 98. RY*( 9) C 12 0.00002 2.07544 99. RY*( 10) C 12 0.00000 3.83401 100. RY*( 1) H 13 0.00048 0.46248 101. RY*( 2) H 13 0.00005 2.16544 102. RY*( 3) H 13 0.00005 2.14716 103. RY*( 4) H 13 0.00000 2.76650 104. RY*( 1) H 14 0.00062 0.50557 105. RY*( 2) H 14 0.00006 2.18105 106. RY*( 3) H 14 0.00005 2.16959 107. RY*( 4) H 14 0.00001 2.75520 108. RY*( 1) H 15 0.00050 0.46295 109. RY*( 2) H 15 0.00005 2.15407 110. RY*( 3) H 15 0.00005 2.15673 111. RY*( 4) H 15 0.00000 2.76596 112. RY*( 1) N 16 0.00075 1.51376 113. RY*( 2) N 16 0.00075 1.57209 114. RY*( 3) N 16 0.00068 1.71972 115. RY*( 4) N 16 0.00065 1.94712 116. RY*( 5) N 16 0.00061 1.72869 117. RY*( 6) N 16 0.00057 2.03450 118. RY*( 7) N 16 0.00040 1.26612 119. RY*( 8) N 16 0.00022 1.12483 120. RY*( 9) N 16 0.00021 0.77704 121. RY*( 10) N 16 0.00001 3.81909 122. RY*( 1) C 17 0.01851 0.52130 123. RY*( 2) C 17 0.00266 0.70693 124. RY*( 3) C 17 0.00211 0.69742 125. RY*( 4) C 17 0.00086 0.93509 126. RY*( 5) C 17 0.00009 3.80457 127. RY*( 6) C 17 0.00002 2.61305 128. RY*( 7) C 17 0.00003 1.72170 129. RY*( 8) C 17 0.00001 1.86666 130. RY*( 9) C 17 0.00001 2.16971 131. RY*( 10) C 17 0.00000 1.61533 132. RY*( 1) N 18 0.00222 1.54142 133. RY*( 2) N 18 0.00016 1.12182 134. RY*( 3) N 18 0.00002 0.98167 135. RY*( 4) N 18 0.00000 3.81649 136. RY*( 5) N 18 0.00001 0.64923 137. RY*( 6) N 18 0.00001 1.72325 138. RY*( 7) N 18 0.00000 1.59877 139. RY*( 8) N 18 0.00000 1.70784 140. RY*( 9) N 18 0.00000 1.77992 141. RY*( 10) N 18 0.00000 1.65238 142. BD*( 1) C 1 - H 2 0.00470 0.26305 143. BD*( 1) C 1 - H 3 0.00406 0.26672 144. BD*( 1) C 1 - H 4 0.00470 0.26305 145. BD*( 1) C 1 - N 16 0.01630 0.04338 146. BD*( 1) C 5 - H 6 0.00443 0.26686 147. BD*( 1) C 5 - H 7 0.00555 0.27686 148. BD*( 1) C 5 - H 8 0.00412 0.26947 149. BD*( 1) C 5 - N 16 0.01787 0.04438 150. BD*( 1) C 9 - H 10 0.01270 0.24914 151. BD*( 1) C 9 - H 11 0.01270 0.24914 152. BD*( 1) C 9 - N 16 0.04330 0.01937 153. BD*( 1) C 9 - C 17 0.02336 0.25337 154. BD*( 1) C 12 - H 13 0.00412 0.26947 155. BD*( 1) C 12 - H 14 0.00555 0.27686 156. BD*( 1) C 12 - H 15 0.00443 0.26686 157. BD*( 1) C 12 - N 16 0.01787 0.04438 158. BD*( 1) C 17 - N 18 0.00989 0.71775 159. BD*( 2) C 17 - N 18 0.02867 -0.07048 160. BD*( 3) C 17 - N 18 0.01520 -0.07044 ------------------------------- Total Lewis 53.68738 ( 99.4211%) Valence non-Lewis 0.23953 ( 0.4436%) Rydberg non-Lewis 0.07310 ( 0.1354%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-15-2\SP\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\13-F eb-2015\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\[N(CH3 )3(CH2CN)]+ NBO+MO\\1,1\C,0,1.02151,1.844751,0.\H,0,0.658014,2.350582, 0.894862\H,0,2.111055,1.826477,0.\H,0,0.658014,2.350582,-0.894862\C,0, 1.02151,-0.293787,1.237488\H,0,0.661243,0.235885,2.11996\H,0,0.649197, -1.317867,1.233378\H,0,2.111018,-0.288538,1.216341\C,0,-1.006802,0.457 581,0.\H,0,-1.326972,1.00856,-0.888674\H,0,-1.326972,1.00856,0.888674\ C,0,1.02151,-0.293787,-1.237488\H,0,2.111018,-0.288538,-1.216341\H,0,0 .649197,-1.317867,-1.233378\H,0,0.661243,0.235885,-2.11996\N,0,0.51900 6,0.419079,0.\C,0,-1.581086,-0.884621,0.\N,0,-2.015564,-1.959728,0.\\V ersion=ES64L-G09RevD.01\State=1-A'\HF=-306.3937692\RMSD=3.623e-09\Dipo le=1.4392676,1.7526524,0.\Quadrupole=0.280087,-1.6030108,1.3229238,-2. 8710337,0.,0.\PG=CS [SG(C3H1N2),X(C2H10)]\\@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 40.6 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Feb 13 10:22:49 2015.