Entering Link 1 = C:\G09W\l1.exe PID= 5996. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 06-Dec-2012 ****************************************** %chk=H:\New folder\part 2\NBO\NCH3CH2OH_nbo.chk ---------------------------------------------------- # rb3lyp/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=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ---------------------------- N(CH3)3(CH2OH)+ optimisation ---------------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.46443 0.35937 -1.46398 H 0.43948 -0.00275 -1.95093 H -1.34992 -0.10073 -1.90258 H -0.52632 1.44478 -1.54949 C -0.40142 -1.50741 0.14072 H 0.45602 -1.90954 -0.39686 H -0.34555 -1.76502 1.19967 H -1.32403 -1.90209 -0.28505 C -1.57108 0.58167 0.73332 H -1.52072 0.29117 1.78352 H -1.53782 1.66816 0.64297 H -2.493 0.2045 0.29031 C 0.90495 0.57485 0.60297 H 0.82868 1.65414 0.44949 H 0.87329 0.33977 1.67103 N -0.40031 -0.00986 -0.0021 H 2.45715 -0.59258 0.45958 O 2.00459 0.08603 -0.05939 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464431 0.359375 -1.463982 2 1 0 0.439483 -0.002753 -1.950931 3 1 0 -1.349920 -0.100729 -1.902583 4 1 0 -0.526321 1.444782 -1.549485 5 6 0 -0.401417 -1.507412 0.140716 6 1 0 0.456022 -1.909541 -0.396861 7 1 0 -0.345548 -1.765017 1.199670 8 1 0 -1.324026 -1.902093 -0.285049 9 6 0 -1.571076 0.581670 0.733324 10 1 0 -1.520721 0.291170 1.783515 11 1 0 -1.537815 1.668163 0.642971 12 1 0 -2.493002 0.204502 0.290306 13 6 0 0.904948 0.574853 0.602967 14 1 0 0.828685 1.654142 0.449493 15 1 0 0.873286 0.339767 1.671028 16 7 0 -0.400306 -0.009856 -0.002099 17 1 0 2.457151 -0.592581 0.459577 18 8 0 2.004590 0.086033 -0.059388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088723 0.000000 3 H 1.090026 1.792736 0.000000 4 H 1.090527 1.785860 1.786504 0.000000 5 C 2.462503 2.710369 2.655840 3.404090 0.000000 6 H 2.670948 2.459928 2.966551 3.680357 1.088989 7 H 3.409137 3.694339 3.660955 4.230053 1.091268 8 H 2.691287 3.081010 2.421156 3.665611 1.090072 9 C 2.470270 3.404281 2.731773 2.654749 2.466485 10 H 3.415646 4.227870 3.710806 3.664498 2.680770 11 H 2.702653 3.664697 3.105500 2.424848 3.409976 12 H 2.686376 3.696698 2.491700 2.964956 2.706983 13 C 2.488756 2.659451 3.437822 2.727335 2.501217 14 H 2.647632 2.942587 3.654881 2.424002 3.406452 15 H 3.408542 3.663890 4.231711 3.681259 2.716392 16 N 1.509154 2.122085 2.126468 2.127500 1.504351 17 H 3.625181 3.198348 4.507272 4.133798 3.018277 18 O 2.853711 2.456700 3.832099 3.236063 2.892745 6 7 8 9 10 6 H 0.000000 7 H 1.792292 0.000000 8 H 1.783572 1.783423 0.000000 9 C 3.404787 2.688185 2.695774 0.000000 10 H 3.674871 2.439224 3.021266 1.090792 0.000000 11 H 4.225707 3.676702 3.695085 1.090750 1.788083 12 H 3.692982 3.052459 2.476950 1.090169 1.783961 13 C 2.715400 2.719336 3.448500 2.479462 2.712571 14 H 3.681716 3.692187 4.221436 2.643786 3.026056 15 H 3.083773 2.477468 3.698696 2.629203 2.397141 16 N 2.120834 2.127872 2.124590 1.503812 2.129405 17 H 2.544088 3.126894 4.070207 4.204808 4.284541 18 O 2.548385 3.245730 3.883716 3.695867 3.983239 11 12 13 14 15 11 H 0.000000 12 H 1.782991 0.000000 13 C 2.676569 3.432343 0.000000 14 H 2.374438 3.627727 1.092811 0.000000 15 H 2.938528 3.640959 1.094085 1.794915 0.000000 16 N 2.127390 2.123871 1.552957 2.117367 2.131578 17 H 4.593947 5.016773 1.947510 2.774846 2.201253 18 O 3.942725 4.512722 1.373635 2.025014 2.082923 16 17 18 16 N 0.000000 17 H 2.952587 0.000000 18 O 2.407488 0.966774 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464431 -0.359375 1.463982 2 1 0 0.439483 0.002753 1.950931 3 1 0 -1.349920 0.100729 1.902583 4 1 0 -0.526321 -1.444782 1.549485 5 6 0 -0.401417 1.507412 -0.140716 6 1 0 0.456022 1.909541 0.396861 7 1 0 -0.345548 1.765017 -1.199670 8 1 0 -1.324026 1.902093 0.285049 9 6 0 -1.571076 -0.581670 -0.733324 10 1 0 -1.520721 -0.291170 -1.783515 11 1 0 -1.537815 -1.668163 -0.642971 12 1 0 -2.493002 -0.204502 -0.290306 13 6 0 0.904948 -0.574853 -0.602967 14 1 0 0.828685 -1.654142 -0.449493 15 1 0 0.873286 -0.339767 -1.671028 16 7 0 -0.400306 0.009856 0.002099 17 1 0 2.457151 0.592581 -0.459577 18 8 0 2.004590 -0.086033 0.059388 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5525673 2.6804281 2.6735539 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9020829423 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) 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) The electronic state of the initial guess is 1-A. 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) = -289.394714383 A.U. after 12 cycles Convg = 0.6046D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35131 -14.63752 -10.47073 -10.41272 -10.41093 Alpha occ. eigenvalues -- -10.40416 -1.24405 -1.17539 -0.92492 -0.91948 Alpha occ. eigenvalues -- -0.90386 -0.80328 -0.73459 -0.70801 -0.69722 Alpha occ. eigenvalues -- -0.66944 -0.63566 -0.60343 -0.59482 -0.58363 Alpha occ. eigenvalues -- -0.57759 -0.57475 -0.57240 -0.52932 -0.48763 Alpha virt. eigenvalues -- -0.12458 -0.09722 -0.06802 -0.06444 -0.06155 Alpha virt. eigenvalues -- -0.05044 -0.02873 -0.02501 -0.01878 -0.01202 Alpha virt. eigenvalues -- 0.00027 0.00604 0.01059 0.02301 0.03740 Alpha virt. eigenvalues -- 0.04675 0.07485 0.29050 0.29680 0.30070 Alpha virt. eigenvalues -- 0.31335 0.33229 0.37271 0.42204 0.43048 Alpha virt. eigenvalues -- 0.46487 0.53804 0.54803 0.56261 0.58423 Alpha virt. eigenvalues -- 0.59623 0.62393 0.64453 0.66460 0.66786 Alpha virt. eigenvalues -- 0.68395 0.69451 0.70824 0.72209 0.73163 Alpha virt. eigenvalues -- 0.74012 0.74220 0.75658 0.77510 0.78096 Alpha virt. eigenvalues -- 0.83388 0.89924 0.99104 1.03814 1.06058 Alpha virt. eigenvalues -- 1.19271 1.26012 1.26811 1.27809 1.30647 Alpha virt. eigenvalues -- 1.31471 1.42937 1.43196 1.55162 1.60230 Alpha virt. eigenvalues -- 1.60795 1.62956 1.63718 1.64986 1.65631 Alpha virt. eigenvalues -- 1.68965 1.69920 1.72332 1.82408 1.82531 Alpha virt. eigenvalues -- 1.83679 1.85789 1.86331 1.87876 1.89290 Alpha virt. eigenvalues -- 1.90832 1.91280 1.91713 1.93144 1.93508 Alpha virt. eigenvalues -- 2.05323 2.11106 2.11946 2.14354 2.20435 Alpha virt. eigenvalues -- 2.22426 2.23109 2.27107 2.39899 2.40664 Alpha virt. eigenvalues -- 2.41753 2.44849 2.45110 2.46136 2.47687 Alpha virt. eigenvalues -- 2.48935 2.50536 2.53002 2.63701 2.66914 Alpha virt. eigenvalues -- 2.68459 2.70211 2.73446 2.74430 2.74805 Alpha virt. eigenvalues -- 2.76838 2.81849 2.97621 3.03962 3.04957 Alpha virt. eigenvalues -- 3.06837 3.21017 3.22192 3.22353 3.23887 Alpha virt. eigenvalues -- 3.25587 3.28285 3.31122 3.33357 3.79778 Alpha virt. eigenvalues -- 3.98783 4.31196 4.33469 4.34009 4.34744 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.35131 -14.63752 -10.47073 -10.41272 -10.41093 1 1 C 1S -0.00001 0.00000 -0.00017 -0.00064 -0.00074 2 2S -0.00005 -0.00001 -0.00046 -0.00044 -0.00042 3 2PX 0.00005 0.00001 -0.00013 0.00010 0.00000 4 2PY 0.00000 0.00006 0.00008 0.00005 -0.00014 5 2PZ -0.00001 -0.00026 0.00008 0.00008 0.00001 6 3S 0.00029 -0.00025 0.00171 0.00155 0.00153 7 3PX 0.00016 -0.00006 0.00121 -0.00104 0.00005 8 3PY 0.00019 0.00000 -0.00061 -0.00048 0.00141 9 3PZ 0.00028 0.00009 -0.00085 -0.00087 -0.00023 10 4XX 0.00005 0.00001 -0.00010 -0.00011 -0.00013 11 4YY 0.00001 0.00003 -0.00017 -0.00014 -0.00002 12 4ZZ -0.00004 0.00026 -0.00007 -0.00002 -0.00009 13 4XY 0.00000 0.00000 -0.00001 0.00001 0.00000 14 4XZ -0.00002 0.00000 -0.00009 0.00009 0.00000 15 4YZ 0.00000 -0.00007 0.00001 0.00003 -0.00010 16 2 H 1S 0.00008 -0.00002 -0.00016 0.00004 -0.00013 17 2S -0.00063 0.00000 -0.00036 0.00062 -0.00052 18 3PX 0.00002 0.00001 -0.00005 -0.00003 0.00002 19 3PY 0.00002 -0.00001 0.00005 -0.00001 -0.00009 20 3PZ 0.00006 0.00005 0.00003 0.00000 0.00003 21 3 H 1S -0.00004 -0.00002 0.00006 -0.00013 -0.00015 22 2S -0.00007 -0.00005 0.00067 -0.00041 -0.00045 23 3PX -0.00002 -0.00001 0.00003 0.00006 -0.00002 24 3PY 0.00000 0.00000 -0.00001 0.00004 -0.00007 25 3PZ 0.00000 0.00005 -0.00001 0.00006 0.00001 26 4 H 1S -0.00001 -0.00001 -0.00017 -0.00017 0.00006 27 2S 0.00014 -0.00003 -0.00055 -0.00044 0.00056 28 3PX 0.00001 0.00000 -0.00009 0.00006 0.00000 29 3PY 0.00000 -0.00003 0.00001 0.00001 0.00002 30 3PZ -0.00002 0.00005 0.00006 0.00004 0.00000 31 5 C 1S 0.00001 0.00000 -0.00018 -0.00275 0.99298 32 2S -0.00002 0.00000 -0.00045 -0.00055 0.04990 33 2PX 0.00003 0.00000 -0.00014 0.00010 0.00000 34 2PY -0.00005 -0.00027 0.00008 0.00006 -0.00087 35 2PZ 0.00001 0.00002 0.00007 0.00007 0.00004 36 3S 0.00021 -0.00024 0.00174 0.00165 -0.01582 37 3PX -0.00001 -0.00005 0.00122 -0.00103 -0.00002 38 3PY -0.00003 0.00009 -0.00083 -0.00076 0.00125 39 3PZ 0.00004 0.00000 -0.00055 -0.00070 -0.00014 40 4XX 0.00005 0.00001 -0.00012 -0.00008 -0.00882 41 4YY 0.00004 0.00026 -0.00007 -0.00002 -0.00896 42 4ZZ 0.00003 0.00002 -0.00017 -0.00012 -0.00881 43 4XY -0.00002 0.00001 -0.00008 0.00009 0.00000 44 4XZ 0.00000 0.00000 -0.00002 0.00003 0.00000 45 4YZ 0.00000 -0.00003 0.00002 0.00005 0.00001 46 6 H 1S 0.00002 -0.00002 -0.00016 0.00004 -0.00006 47 2S -0.00010 -0.00001 -0.00040 0.00061 0.00253 48 3PX 0.00001 0.00001 -0.00006 -0.00002 0.00014 49 3PY 0.00002 0.00005 0.00004 0.00000 0.00000 50 3PZ 0.00001 0.00000 0.00004 -0.00001 0.00009 51 7 H 1S -0.00003 -0.00001 -0.00017 -0.00015 -0.00006 52 2S 0.00006 -0.00004 -0.00045 -0.00049 0.00247 53 3PX 0.00001 0.00000 -0.00008 0.00007 0.00001 54 3PY -0.00001 0.00005 0.00005 0.00005 -0.00002 55 3PZ 0.00000 -0.00002 0.00002 0.00002 -0.00019 56 8 H 1S -0.00003 -0.00002 0.00006 -0.00015 -0.00005 57 2S -0.00003 -0.00005 0.00065 -0.00039 0.00248 58 3PX -0.00001 -0.00001 0.00003 0.00006 -0.00015 59 3PY 0.00000 0.00005 -0.00001 0.00004 0.00000 60 3PZ 0.00001 0.00000 -0.00002 0.00005 0.00008 61 9 C 1S 0.00001 -0.00001 -0.00014 0.99299 0.00258 62 2S 0.00007 -0.00002 -0.00035 0.04990 -0.00028 63 2PX 0.00000 0.00022 -0.00011 0.00071 0.00000 64 2PY -0.00001 0.00011 0.00004 0.00033 -0.00013 65 2PZ -0.00004 0.00014 0.00004 0.00040 0.00001 66 3S -0.00044 -0.00008 0.00138 -0.01581 0.00157 67 3PX -0.00036 -0.00002 0.00102 -0.00111 0.00019 68 3PY 0.00006 0.00000 -0.00039 -0.00045 0.00140 69 3PZ 0.00003 -0.00001 -0.00044 -0.00055 -0.00006 70 4XX -0.00002 0.00016 0.00001 -0.00891 -0.00014 71 4YY 0.00003 0.00005 -0.00012 -0.00883 -0.00004 72 4ZZ 0.00001 0.00007 -0.00013 -0.00884 -0.00017 73 4XY 0.00000 0.00009 -0.00002 -0.00005 0.00008 74 4XZ -0.00002 0.00011 -0.00002 -0.00007 0.00001 75 4YZ 0.00001 0.00006 0.00001 -0.00003 0.00003 76 10 H 1S 0.00005 -0.00003 -0.00011 -0.00005 -0.00016 77 2S 0.00002 -0.00004 -0.00049 0.00249 -0.00043 78 3PX 0.00001 -0.00004 -0.00007 0.00007 0.00000 79 3PY -0.00001 -0.00001 0.00003 0.00007 -0.00008 80 3PZ 0.00000 -0.00004 0.00001 -0.00015 -0.00001 81 11 H 1S 0.00004 -0.00003 -0.00011 -0.00004 0.00004 82 2S 0.00005 -0.00003 -0.00047 0.00248 0.00056 83 3PX 0.00001 -0.00004 -0.00006 0.00006 -0.00001 84 3PY 0.00000 -0.00004 0.00000 -0.00016 0.00002 85 3PZ -0.00001 -0.00002 0.00003 0.00005 0.00000 86 12 H 1S -0.00001 -0.00003 0.00004 -0.00006 -0.00014 87 2S -0.00011 -0.00004 0.00050 0.00238 -0.00040 88 3PX 0.00000 -0.00005 0.00002 -0.00010 -0.00002 89 3PY 0.00000 -0.00001 0.00000 0.00010 -0.00009 90 3PZ 0.00001 -0.00002 0.00000 0.00011 0.00001 91 13 C 1S 0.00000 -0.00002 0.99312 0.00000 -0.00001 92 2S 0.00032 -0.00012 0.04924 -0.00033 -0.00045 93 2PX 0.00029 -0.00017 -0.00012 0.00006 0.00004 94 2PY 0.00006 0.00009 0.00066 0.00002 -0.00014 95 2PZ 0.00021 0.00010 0.00068 0.00003 0.00004 96 3S -0.00186 0.00013 -0.01612 0.00088 0.00204 97 3PX -0.00092 0.00007 0.00156 -0.00163 -0.00001 98 3PY -0.00003 0.00006 -0.00068 -0.00058 0.00165 99 3PZ -0.00092 0.00011 -0.00113 -0.00080 -0.00001 100 4XX 0.00007 0.00022 -0.00864 -0.00003 -0.00010 101 4YY 0.00002 0.00004 -0.00864 -0.00014 -0.00007 102 4ZZ 0.00008 0.00005 -0.00859 -0.00015 -0.00015 103 4XY 0.00002 -0.00010 0.00019 -0.00001 -0.00007 104 4XZ 0.00006 -0.00010 0.00020 -0.00002 0.00002 105 4YZ 0.00001 0.00006 -0.00004 -0.00002 0.00005 106 14 H 1S 0.00011 -0.00003 0.00007 -0.00012 0.00007 107 2S 0.00018 -0.00005 0.00266 -0.00037 0.00056 108 3PX -0.00004 0.00004 -0.00008 0.00009 0.00000 109 3PY -0.00005 -0.00003 -0.00006 0.00002 0.00003 110 3PZ 0.00001 -0.00003 0.00008 0.00006 -0.00002 111 15 H 1S -0.00006 -0.00002 -0.00001 -0.00014 -0.00019 112 2S -0.00008 -0.00003 0.00238 -0.00038 -0.00053 113 3PX 0.00001 0.00004 -0.00007 0.00008 -0.00001 114 3PY 0.00000 -0.00002 0.00008 0.00005 -0.00011 115 3PZ -0.00005 -0.00003 -0.00010 0.00003 -0.00003 116 16 N 1S 0.00000 0.99271 -0.00006 -0.00004 -0.00003 117 2S 0.00002 0.03469 0.00007 0.00023 0.00027 118 2PX 0.00005 -0.00011 0.00004 -0.00001 0.00000 119 2PY 0.00005 0.00003 -0.00001 -0.00001 0.00001 120 2PZ 0.00000 0.00001 -0.00001 -0.00001 -0.00001 121 3S 0.00036 0.00355 0.00141 0.00064 0.00046 122 3PX -0.00021 0.00009 0.00099 -0.00039 -0.00012 123 3PY -0.00044 0.00002 -0.00057 -0.00026 0.00061 124 3PZ 0.00002 0.00005 -0.00051 -0.00029 0.00004 125 4XX -0.00006 -0.00837 -0.00023 -0.00024 0.00002 126 4YY 0.00001 -0.00836 -0.00011 -0.00005 -0.00041 127 4ZZ 0.00002 -0.00836 -0.00011 -0.00009 0.00004 128 4XY -0.00001 0.00000 0.00010 -0.00016 0.00000 129 4XZ 0.00001 0.00000 0.00011 -0.00020 0.00000 130 4YZ -0.00001 0.00000 -0.00003 -0.00010 0.00005 131 17 H 1S 0.00033 0.00001 0.00009 -0.00001 0.00002 132 2S -0.00116 -0.00001 0.00033 0.00016 -0.00023 133 3PX 0.00012 -0.00001 -0.00016 -0.00002 0.00005 134 3PY 0.00011 0.00001 -0.00010 -0.00001 0.00000 135 3PZ -0.00005 -0.00001 -0.00003 0.00002 0.00001 136 18 O 1S 0.99276 0.00002 -0.00015 -0.00005 0.00001 137 2S 0.02595 0.00010 -0.00033 -0.00025 0.00009 138 2PX -0.00030 -0.00001 0.00012 0.00001 0.00002 139 2PY 0.00043 0.00000 0.00005 0.00004 -0.00002 140 2PZ -0.00098 0.00000 0.00008 0.00004 -0.00001 141 3S 0.01196 -0.00039 0.00276 0.00147 -0.00079 142 3PX -0.00044 0.00020 -0.00047 -0.00038 0.00033 143 3PY -0.00024 0.00001 -0.00013 -0.00032 0.00003 144 3PZ -0.00009 0.00003 0.00018 -0.00031 0.00021 145 4XX -0.00805 -0.00002 -0.00054 -0.00011 0.00000 146 4YY -0.00800 0.00006 -0.00024 -0.00015 0.00007 147 4ZZ -0.00803 0.00006 -0.00036 -0.00014 -0.00003 148 4XY 0.00002 0.00000 -0.00027 0.00002 0.00000 149 4XZ -0.00006 0.00000 -0.00031 0.00004 -0.00001 150 4YZ -0.00004 0.00000 -0.00011 0.00003 0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -10.40416 -1.24405 -1.17539 -0.92492 -0.91948 1 1 C 1S 0.99299 -0.02059 -0.05568 -0.01769 -0.15606 2 2S 0.04992 0.03680 0.10566 0.03472 0.30603 3 2PX 0.00000 0.00480 -0.00020 0.01010 0.01242 4 2PY 0.00018 0.00639 0.01713 0.04063 -0.00063 5 2PZ -0.00090 -0.02527 -0.06761 0.00578 -0.03368 6 3S -0.01583 0.01251 0.03436 0.02908 0.25826 7 3PX -0.00015 0.00221 -0.00180 0.00133 0.00086 8 3PY -0.00024 -0.00123 0.00012 0.00546 -0.00009 9 3PZ 0.00130 0.00048 0.00454 0.00102 -0.00420 10 4XX -0.00881 -0.00178 -0.00680 -0.00058 -0.00902 11 4YY -0.00881 -0.00219 -0.00517 0.00049 -0.00897 12 4ZZ -0.00895 0.00399 0.01060 -0.00210 -0.00278 13 4XY -0.00001 0.00023 0.00002 0.00036 0.00037 14 4XZ 0.00000 -0.00107 -0.00031 -0.00115 -0.00167 15 4YZ 0.00004 -0.00205 -0.00500 -0.00430 -0.00098 16 2 H 1S -0.00004 0.01003 0.02084 0.02155 0.10073 17 2S 0.00252 0.00081 0.00195 0.00740 0.02150 18 3PX 0.00014 -0.00043 -0.00274 -0.00147 -0.00826 19 3PY 0.00007 -0.00026 -0.00083 0.00024 -0.00350 20 3PZ 0.00001 -0.00116 -0.00181 -0.00075 -0.00453 21 3 H 1S -0.00008 0.00682 0.02319 0.01657 0.09399 22 2S 0.00241 0.00245 0.00249 0.00527 0.01999 23 3PX -0.00016 0.00086 0.00250 0.00149 0.00790 24 3PY 0.00010 -0.00032 -0.00112 0.00032 -0.00412 25 3PZ 0.00001 -0.00074 -0.00201 -0.00047 -0.00398 26 4 H 1S -0.00005 0.00734 0.02262 -0.00508 0.10255 27 2S 0.00250 0.00106 0.00391 -0.00587 0.02489 28 3PX 0.00000 0.00007 0.00020 0.00023 0.00088 29 3PY -0.00018 0.00117 0.00319 0.00059 0.01001 30 3PZ -0.00006 -0.00029 -0.00110 0.00036 -0.00109 31 5 C 1S 0.00059 -0.02129 -0.05741 -0.14412 0.08262 32 2S -0.00036 0.03859 0.10882 0.28244 -0.16209 33 2PX 0.00001 0.00405 -0.00319 0.01071 0.01059 34 2PY 0.00003 -0.02720 -0.07064 -0.02521 0.01495 35 2PZ -0.00013 0.00243 0.00671 0.02087 0.03699 36 3S 0.00150 0.01488 0.03687 0.24032 -0.13942 37 3PX -0.00009 0.00066 -0.00067 0.00376 -0.00001 38 3PY -0.00044 -0.00106 0.00479 -0.00416 0.00236 39 3PZ 0.00137 -0.00085 0.00052 0.00085 0.00647 40 4XX -0.00014 -0.00186 -0.00696 -0.00819 0.00486 41 4YY -0.00007 0.00486 0.01143 -0.00323 0.00165 42 4ZZ -0.00006 -0.00260 -0.00637 -0.00803 0.00486 43 4XY 0.00000 -0.00077 0.00059 -0.00117 -0.00113 44 4XZ 0.00000 0.00004 -0.00010 0.00020 0.00029 45 4YZ -0.00010 -0.00085 -0.00204 -0.00265 -0.00373 46 6 H 1S -0.00014 0.01017 0.02181 0.09965 -0.04209 47 2S -0.00047 0.00314 0.00109 0.02501 -0.00644 48 3PX 0.00002 -0.00048 -0.00264 -0.00748 0.00359 49 3PY 0.00003 -0.00115 -0.00165 -0.00365 0.00156 50 3PZ -0.00007 -0.00066 -0.00140 -0.00452 0.00302 51 7 H 1S 0.00006 0.00789 0.02324 0.08537 -0.06868 52 2S 0.00059 0.00112 0.00386 0.01747 -0.02042 53 3PX 0.00000 0.00002 -0.00019 -0.00016 0.00056 54 3PY 0.00000 -0.00048 -0.00163 -0.00204 0.00181 55 3PZ 0.00002 0.00116 0.00307 0.00872 -0.00553 56 8 H 1S -0.00014 0.00691 0.02400 0.09169 -0.05080 57 2S -0.00050 0.00153 0.00299 0.02232 -0.01184 58 3PX -0.00002 0.00087 0.00267 0.00802 -0.00403 59 3PY 0.00003 -0.00067 -0.00196 -0.00338 0.00192 60 3PZ -0.00008 -0.00031 -0.00121 -0.00313 0.00287 61 9 C 1S 0.00047 -0.01792 -0.06074 0.11816 0.07889 62 2S -0.00039 0.03617 0.11381 -0.23188 -0.15483 63 2PX 0.00000 0.02021 0.05636 -0.03059 -0.01358 64 2PY 0.00003 0.00873 0.02962 0.01967 -0.03050 65 2PZ -0.00013 0.01076 0.03657 -0.00927 0.02471 66 3S 0.00161 0.00012 0.04140 -0.19854 -0.13469 67 3PX 0.00017 -0.01109 0.00054 -0.00509 -0.00280 68 3PY -0.00031 0.00088 -0.00235 0.00261 -0.00451 69 3PZ 0.00139 -0.00011 -0.00262 -0.00097 0.00395 70 4XX -0.00013 0.00169 0.00434 0.00215 0.00225 71 4YY -0.00016 -0.00077 -0.00412 0.00790 0.00237 72 4ZZ -0.00001 -0.00038 -0.00253 0.00594 0.00622 73 4XY 0.00000 0.00218 0.00671 0.00030 -0.00339 74 4XZ 0.00008 0.00254 0.00836 -0.00268 0.00134 75 4YZ 0.00001 0.00149 0.00426 0.00060 -0.00046 76 10 H 1S 0.00004 0.00798 0.02412 -0.07354 -0.06644 77 2S 0.00056 0.00137 0.00351 -0.01595 -0.01946 78 3PX -0.00001 0.00049 0.00041 -0.00009 0.00004 79 3PY -0.00001 -0.00026 -0.00048 0.00260 0.00103 80 3PZ 0.00002 0.00100 0.00363 -0.00706 -0.00551 81 11 H 1S -0.00015 0.00804 0.02406 -0.08755 -0.03961 82 2S -0.00047 0.00172 0.00337 -0.02317 -0.00583 83 3PX 0.00000 0.00047 0.00047 -0.00025 0.00005 84 3PY 0.00000 0.00099 0.00365 -0.00795 -0.00458 85 3PZ -0.00009 -0.00004 0.00020 0.00067 0.00106 86 12 H 1S -0.00015 0.00627 0.02506 -0.06676 -0.04821 87 2S -0.00036 -0.00274 0.00535 -0.01307 -0.01065 88 3PX -0.00001 0.00108 0.00344 -0.00603 -0.00416 89 3PY 0.00003 -0.00010 -0.00086 0.00297 0.00106 90 3PZ -0.00008 -0.00007 -0.00101 0.00274 0.00266 91 13 C 1S -0.00002 -0.09112 -0.01155 0.04860 0.00008 92 2S -0.00047 0.17699 0.02267 -0.10015 0.00034 93 2PX 0.00005 0.06457 -0.10376 0.03029 0.00487 94 2PY 0.00006 0.05363 0.00053 0.03869 -0.02057 95 2PZ -0.00014 0.05942 -0.00079 0.00984 0.04590 96 3S 0.00214 0.04121 0.00241 -0.07473 0.00048 97 3PX -0.00011 -0.00827 0.00311 0.01053 0.00183 98 3PY -0.00031 -0.00009 -0.00301 0.00884 -0.00334 99 3PZ 0.00183 -0.01582 0.00194 0.00640 0.00769 100 4XX -0.00010 0.00962 0.00178 -0.00067 -0.00138 101 4YY -0.00016 -0.00787 0.00028 0.00497 -0.00115 102 4ZZ -0.00005 -0.00643 -0.00010 0.00300 0.00284 103 4XY 0.00001 0.00859 -0.01174 -0.00106 0.00151 104 4XZ -0.00007 0.00894 -0.01204 0.00065 -0.00286 105 4YZ 0.00002 0.00737 -0.00026 0.00260 0.00134 106 14 H 1S -0.00022 0.03173 0.00852 -0.04879 0.01079 107 2S -0.00061 0.00706 0.00122 -0.01480 0.00493 108 3PX -0.00002 0.00122 -0.00117 0.00041 0.00006 109 3PY -0.00002 0.00560 0.00067 -0.00361 0.00044 110 3PZ -0.00010 0.00030 -0.00021 0.00076 0.00091 111 15 H 1S 0.00008 0.03110 0.00836 -0.03457 -0.02078 112 2S 0.00065 0.00003 0.00324 -0.00829 -0.01076 113 3PX 0.00000 0.00116 -0.00127 0.00036 0.00026 114 3PY -0.00001 -0.00035 -0.00011 0.00147 -0.00023 115 3PZ 0.00002 0.00556 0.00064 -0.00294 -0.00083 116 16 N 1S -0.00003 -0.07068 -0.17076 -0.00153 -0.00439 117 2S 0.00028 0.14208 0.35184 0.00407 0.00943 118 2PX 0.00000 0.02289 -0.02219 0.05621 0.05806 119 2PY -0.00001 -0.00279 0.00427 0.21198 -0.09586 120 2PZ 0.00002 -0.00380 0.00248 0.08275 0.20902 121 3S 0.00039 0.16382 0.40269 0.00279 0.01542 122 3PX -0.00014 0.01150 -0.00932 0.02535 0.02916 123 3PY -0.00001 -0.00871 0.00187 0.10557 -0.04928 124 3PZ 0.00057 -0.00428 -0.00069 0.04105 0.10538 125 4XX 0.00002 0.00236 -0.00691 -0.00946 -0.00453 126 4YY 0.00002 -0.00247 -0.00378 0.01100 -0.00776 127 4ZZ -0.00039 -0.00243 -0.00403 -0.00152 0.01150 128 4XY 0.00001 -0.00173 0.00104 -0.00236 -0.00232 129 4XZ 0.00003 -0.00142 0.00112 -0.00325 -0.00415 130 4YZ 0.00012 0.00074 -0.00020 -0.00506 -0.00461 131 17 H 1S 0.00004 0.11592 -0.06704 0.02075 -0.01607 132 2S 0.00001 0.00942 -0.00589 0.00704 -0.00562 133 3PX -0.00002 -0.01116 0.00562 -0.00139 0.00089 134 3PY -0.00002 -0.01421 0.00796 -0.00110 0.00120 135 3PZ 0.00001 0.00931 -0.00521 0.00162 -0.00083 136 18 O 1S 0.00003 -0.18236 0.09013 -0.00873 0.00271 137 2S 0.00016 0.40052 -0.19983 0.02114 -0.00538 138 2PX 0.00002 -0.05700 0.00209 0.01949 -0.01877 139 2PY -0.00003 0.01902 -0.01619 0.03234 -0.01771 140 2PZ 0.00000 -0.08965 0.04527 0.00468 0.01619 141 3S -0.00122 0.38498 -0.19645 0.01971 -0.00886 142 3PX 0.00031 -0.04069 0.00759 0.00982 -0.00556 143 3PY 0.00024 -0.00047 -0.00323 0.01571 -0.00756 144 3PZ 0.00000 -0.03869 0.01897 0.00401 0.00921 145 4XX 0.00008 0.00334 0.00166 -0.00148 0.00142 146 4YY 0.00000 -0.00535 0.00236 0.00108 0.00034 147 4ZZ 0.00013 -0.00092 0.00040 -0.00021 -0.00060 148 4XY -0.00003 0.00573 -0.00192 -0.00201 0.00075 149 4XZ 0.00001 0.00789 -0.00161 -0.00216 -0.00071 150 4YZ 0.00003 -0.00035 0.00056 -0.00181 0.00091 11 12 13 14 15 O O O O O Eigenvalues -- -0.90386 -0.80328 -0.73459 -0.70801 -0.69722 1 1 C 1S 0.05406 0.07307 -0.04533 0.00051 -0.02760 2 2S -0.10570 -0.14566 0.09200 -0.00148 0.05494 3 2PX 0.03879 0.00988 -0.01098 0.15289 0.01577 4 2PY -0.00879 0.02784 -0.05364 -0.03543 0.10376 5 2PZ 0.00140 -0.10688 0.10233 0.00924 0.13343 6 3S -0.09275 -0.17126 0.12929 0.00065 0.09554 7 3PX 0.00547 0.00105 -0.00906 0.05575 0.00474 8 3PY -0.00013 0.00308 -0.00963 -0.01159 0.04347 9 3PZ 0.00257 -0.01487 0.02371 0.00209 0.03905 10 4XX 0.00300 -0.00186 -0.00001 0.00125 0.00717 11 4YY 0.00250 -0.00107 0.00203 -0.00003 -0.00063 12 4ZZ 0.00248 0.01576 -0.01029 -0.00098 -0.01073 13 4XY 0.00123 0.00057 0.00024 0.00705 0.00038 14 4XZ -0.00400 -0.00065 0.00008 -0.00440 -0.00057 15 4YZ 0.00096 -0.00507 0.00516 0.00226 -0.00254 16 2 H 1S -0.02489 -0.07185 0.04394 0.06467 0.07961 17 2S -0.00665 -0.02376 0.01335 0.04004 0.03693 18 3PX 0.00277 0.00502 -0.00393 -0.00013 -0.00420 19 3PY 0.00062 0.00215 -0.00186 -0.00122 -0.00005 20 3PZ 0.00125 0.00114 0.00043 -0.00267 -0.00070 21 3 H 1S -0.05120 -0.07818 0.05182 -0.07154 0.06916 22 2S -0.01759 -0.03213 0.01638 -0.04477 0.03399 23 3PX -0.00309 -0.00456 0.00326 -0.00112 0.00376 24 3PY 0.00185 0.00268 -0.00259 0.00092 -0.00038 25 3PZ 0.00202 0.00137 -0.00012 0.00285 -0.00019 26 4 H 1S -0.03388 -0.07691 0.07027 0.01476 -0.02737 27 2S -0.00673 -0.03227 0.03332 0.01043 -0.02536 28 3PX 0.00083 -0.00021 0.00017 0.00225 0.00008 29 3PY -0.00346 -0.00549 0.00419 0.00032 0.00068 30 3PZ 0.00014 -0.00045 0.00070 -0.00025 0.00317 31 5 C 1S 0.00851 0.07827 -0.00452 -0.01044 0.04684 32 2S -0.01587 -0.15657 0.00884 0.01943 -0.09270 33 2PX 0.03780 0.00994 0.03680 0.15996 0.03478 34 2PY -0.00647 -0.12461 0.03340 0.05611 -0.21481 35 2PZ -0.01526 0.00889 -0.06648 -0.01007 -0.00515 36 3S -0.01446 -0.18657 0.01838 0.03561 -0.16063 37 3PX 0.00348 0.00427 0.01743 0.06384 0.01360 38 3PY 0.00221 -0.01998 0.00242 0.00914 -0.05403 39 3PZ 0.00049 -0.00051 -0.02211 -0.00831 -0.00282 40 4XX -0.00022 -0.00204 -0.00081 0.00076 -0.00582 41 4YY 0.00155 0.01786 -0.00349 -0.00535 0.01801 42 4ZZ 0.00043 -0.00220 0.00366 0.00219 -0.00384 43 4XY -0.00417 -0.00018 -0.00133 -0.00527 -0.00137 44 4XZ 0.00060 0.00033 0.00022 0.00655 0.00107 45 4YZ 0.00142 -0.00180 0.00359 0.00119 -0.00157 46 6 H 1S 0.00090 -0.07782 0.01033 0.08655 -0.07038 47 2S -0.00287 -0.02647 0.00659 0.05739 -0.03479 48 3PX 0.00050 0.00518 0.00023 -0.00122 0.00465 49 3PY 0.00013 0.00055 0.00026 -0.00240 -0.00143 50 3PZ -0.00038 0.00306 -0.00149 -0.00255 0.00268 51 7 H 1S 0.00068 -0.08196 0.04521 0.02546 -0.06380 52 2S 0.00307 -0.03410 0.03105 0.01158 -0.02595 53 3PX 0.00099 0.00041 0.00081 0.00210 0.00072 54 3PY -0.00027 0.00027 -0.00100 0.00045 -0.00248 55 3PZ -0.00035 -0.00590 0.00135 0.00152 -0.00489 56 8 H 1S -0.02290 -0.08728 -0.01770 -0.05376 -0.09885 57 2S -0.01263 -0.03397 -0.00852 -0.03157 -0.04881 58 3PX -0.00090 -0.00534 -0.00026 0.00020 -0.00541 59 3PY 0.00077 0.00119 0.00120 0.00282 -0.00052 60 3PZ 0.00045 0.00260 -0.00048 0.00074 0.00263 61 9 C 1S 0.09419 0.06544 0.01527 -0.03829 -0.02094 62 2S -0.18520 -0.13078 -0.03192 0.07587 0.04185 63 2PX 0.02332 0.09498 0.06532 -0.05782 -0.10243 64 2PY -0.01599 0.04735 -0.01531 -0.13518 0.09602 65 2PZ -0.02888 0.05566 -0.04857 -0.13007 -0.12090 66 3S -0.17107 -0.15504 -0.04527 0.12968 0.06903 67 3PX 0.00179 0.01398 0.02723 -0.00486 -0.03022 68 3PY -0.00324 0.00652 -0.01121 -0.04209 0.04066 69 3PZ -0.00577 0.00829 -0.02111 -0.03636 -0.03994 70 4XX 0.00732 0.00965 0.00315 -0.00497 -0.00476 71 4YY 0.00370 0.00035 -0.00061 0.00090 -0.00087 72 4ZZ 0.00214 0.00195 -0.00085 -0.00260 0.00197 73 4XY -0.00045 0.00711 0.00165 -0.00665 0.00151 74 4XZ -0.00131 0.00854 -0.00037 -0.00639 -0.00996 75 4YZ -0.00235 0.00422 -0.00334 -0.00935 -0.00098 76 10 H 1S -0.05381 -0.07167 0.01350 0.07888 0.09315 77 2S -0.01052 -0.02983 0.01357 0.04016 0.05471 78 3PX 0.00097 0.00113 0.00168 -0.00095 -0.00097 79 3PY 0.00113 0.00187 -0.00003 -0.00331 0.00018 80 3PZ -0.00561 -0.00457 -0.00032 0.00350 0.00403 81 11 H 1S -0.05787 -0.07327 -0.00541 0.09776 -0.04154 82 2S -0.01215 -0.03139 -0.00052 0.04996 -0.03327 83 3PX 0.00091 0.00100 0.00111 -0.00065 -0.00256 84 3PY -0.00591 -0.00491 -0.00083 0.00465 -0.00055 85 3PZ -0.00008 0.00095 -0.00048 -0.00219 -0.00220 86 12 H 1S -0.07952 -0.07361 -0.05216 0.00613 0.05669 87 2S -0.02324 -0.03072 -0.02171 -0.00666 0.03050 88 3PX -0.00582 -0.00366 -0.00232 -0.00030 0.00191 89 3PY 0.00227 0.00231 0.00074 -0.00283 0.00017 90 3PZ 0.00244 0.00272 0.00061 -0.00296 -0.00311 91 13 C 1S -0.14288 0.06867 -0.01309 0.03782 -0.00839 92 2S 0.29346 -0.14516 0.01899 -0.07870 0.01803 93 2PX -0.06830 -0.09745 -0.17527 -0.14120 0.08272 94 2PY -0.00661 0.07484 0.02843 0.10826 0.19404 95 2PZ -0.00154 0.03514 -0.25011 0.17200 -0.06495 96 3S 0.24961 -0.16085 0.03659 -0.12546 0.02723 97 3PX -0.02389 -0.00513 -0.04791 -0.03031 0.02866 98 3PY -0.00277 0.01748 0.03058 0.02784 0.08074 99 3PZ -0.00478 0.00711 -0.08548 0.05855 -0.02604 100 4XX -0.00829 0.01116 -0.00515 0.00495 -0.00220 101 4YY -0.00727 0.00283 0.00321 0.00214 -0.00376 102 4ZZ -0.00541 0.00003 -0.00088 0.00104 0.00402 103 4XY -0.00664 -0.00625 -0.00504 -0.00681 -0.00202 104 4XZ -0.00357 -0.00971 -0.01572 -0.00793 0.00812 105 4YZ -0.00009 0.00397 -0.00948 0.01000 0.00495 106 14 H 1S 0.10114 -0.08482 -0.00791 -0.06902 -0.10296 107 2S 0.02332 -0.03360 0.00487 -0.03187 -0.06402 108 3PX -0.00023 -0.00092 -0.00203 -0.00234 0.00185 109 3PY 0.00918 -0.00530 -0.00031 -0.00357 -0.00316 110 3PZ -0.00166 0.00134 -0.00322 0.00330 -0.00103 111 15 H 1S 0.10122 -0.06720 0.13865 -0.10638 0.06439 112 2S 0.02500 -0.02780 0.07892 -0.05645 0.04047 113 3PX -0.00020 -0.00117 -0.00241 -0.00241 0.00037 114 3PY -0.00198 0.00195 -0.00065 0.00298 0.00225 115 3PZ 0.00889 -0.00432 0.00542 -0.00475 0.00277 116 16 N 1S -0.01093 -0.09736 0.01534 0.00833 0.00230 117 2S 0.02460 0.22316 -0.03469 -0.02020 -0.00434 118 2PX 0.20923 0.00863 0.05738 0.30174 0.06459 119 2PY -0.02246 -0.00218 -0.05249 -0.06821 0.28176 120 2PZ -0.07486 -0.01551 -0.13703 -0.01101 -0.06346 121 3S 0.03474 0.35156 -0.06924 -0.03244 -0.01003 122 3PX 0.10120 0.00930 0.02398 0.19949 0.03783 123 3PY -0.01342 -0.00050 -0.03683 -0.04270 0.18603 124 3PZ -0.04045 -0.00989 -0.08967 -0.00449 -0.04558 125 4XX 0.00240 -0.00424 -0.00431 0.00114 0.00277 126 4YY 0.00041 -0.00701 0.00031 0.00097 -0.00652 127 4ZZ -0.00393 -0.00600 0.00779 -0.00037 0.00486 128 4XY -0.00839 0.00072 0.00100 0.00368 0.00091 129 4XZ -0.00877 -0.00013 -0.00516 0.00435 0.00011 130 4YZ 0.00204 0.00032 0.00020 0.00005 -0.00015 131 17 H 1S -0.10525 0.08689 0.18234 0.00215 -0.04224 132 2S -0.02912 0.03254 0.09109 0.00411 -0.02734 133 3PX 0.00383 -0.00228 -0.00441 -0.00105 -0.00233 134 3PY 0.00808 -0.00464 -0.00785 0.00294 0.00213 135 3PZ -0.00794 0.00658 0.00867 0.00378 -0.00411 136 18 O 1S 0.05706 -0.02148 0.01980 -0.01006 0.01579 137 2S -0.12798 0.04763 -0.04910 0.01904 -0.03326 138 2PX -0.13310 0.11518 0.25494 -0.03370 -0.13342 139 2PY -0.10044 0.12660 0.26087 0.09191 -0.01776 140 2PZ 0.00336 0.01330 -0.08838 0.11422 -0.05248 141 3S -0.16676 0.07163 -0.06531 0.04755 -0.06400 142 3PX -0.05058 0.04783 0.11682 -0.02600 -0.06557 143 3PY -0.04223 0.05866 0.12160 0.05404 -0.00574 144 3PZ 0.00051 0.00640 -0.05143 0.06546 -0.02309 145 4XX 0.00890 -0.00391 -0.01030 0.00447 0.00323 146 4YY -0.00083 0.00125 0.00408 0.00024 -0.00441 147 4ZZ 0.00243 -0.00282 0.00814 -0.01104 0.00424 148 4XY 0.00143 -0.00197 -0.00227 -0.00385 -0.00542 149 4XZ 0.00879 -0.00647 -0.00565 -0.00372 0.00786 150 4YZ 0.00583 -0.00685 -0.01218 -0.00452 0.00051 16 17 18 19 20 O O O O O Eigenvalues -- -0.66944 -0.63566 -0.60343 -0.59482 -0.58363 1 1 C 1S 0.02730 0.00040 0.00046 0.00364 -0.01029 2 2S -0.05189 -0.00015 -0.00323 -0.00953 0.02440 3 2PX 0.00615 -0.12826 -0.14377 -0.15666 0.10536 4 2PY 0.14445 -0.12222 0.15182 -0.00507 -0.08155 5 2PZ -0.15553 -0.06729 0.11096 0.08039 -0.16907 6 3S -0.10708 -0.00191 0.00378 -0.00924 0.03828 7 3PX -0.00557 -0.06724 -0.06485 -0.07994 0.04992 8 3PY 0.05974 -0.05546 0.08120 -0.00599 -0.03805 9 3PZ -0.03173 -0.02190 0.04086 0.01988 -0.05614 10 4XX -0.00288 -0.00503 0.00717 0.00298 -0.01214 11 4YY -0.00495 0.00263 -0.00333 0.00409 0.00291 12 4ZZ 0.01260 0.00287 -0.00393 -0.00669 0.00782 13 4XY 0.00052 -0.00224 -0.00587 -0.00448 0.00493 14 4XZ -0.00200 -0.00113 -0.00124 -0.00256 0.00439 15 4YZ -0.00834 0.00140 0.00361 0.00001 -0.00894 16 2 H 1S -0.03748 -0.10199 -0.00680 -0.05874 -0.00903 17 2S -0.02328 -0.06840 0.00304 -0.02447 -0.02812 18 3PX 0.00180 0.00288 -0.00171 0.00052 0.00106 19 3PY 0.00340 0.00006 0.00303 0.00091 -0.00186 20 3PZ -0.00070 0.00238 0.00156 0.00265 -0.00156 21 3 H 1S -0.02841 0.01332 0.13701 0.09102 -0.12387 22 2S -0.01652 0.00245 0.09436 0.06303 -0.11585 23 3PX -0.00182 -0.00165 0.00435 0.00152 -0.00261 24 3PY 0.00330 -0.00259 -0.00012 -0.00289 0.00033 25 3PZ -0.00184 -0.00151 -0.00172 -0.00100 0.00127 26 4 H 1S -0.10998 0.06890 -0.08163 0.01722 0.05336 27 2S -0.05914 0.04113 -0.05070 0.02142 0.04009 28 3PX -0.00043 -0.00244 -0.00297 -0.00266 0.00199 29 3PY -0.00503 0.00222 -0.00210 0.00037 0.00115 30 3PZ -0.00145 -0.00188 0.00258 0.00050 -0.00366 31 5 C 1S 0.00367 -0.00454 -0.00169 -0.00539 -0.00834 32 2S -0.00679 0.00647 0.00259 0.01429 0.01941 33 2PX 0.06603 0.08875 0.04357 0.28940 0.03909 34 2PY 0.00181 0.08415 0.02894 -0.15762 -0.10496 35 2PZ 0.21606 -0.08352 0.18191 -0.10257 -0.14962 36 3S -0.00871 0.03122 0.00563 0.01005 0.03819 37 3PX 0.03114 0.05721 0.02686 0.14069 0.01436 38 3PY 0.00353 0.02339 0.01488 -0.05445 -0.03294 39 3PZ 0.09079 -0.04228 0.09595 -0.04880 -0.06369 40 4XX 0.00610 0.00131 0.00527 -0.01170 -0.01177 41 4YY 0.00081 -0.00659 -0.00023 0.00968 0.00538 42 4ZZ -0.00550 0.00484 -0.00594 0.00101 0.00586 43 4XY -0.00137 0.00045 0.00242 0.00730 0.00315 44 4XZ 0.00295 0.00129 0.00229 0.00978 0.00069 45 4YZ -0.00542 0.00086 0.00468 -0.00236 -0.00933 46 6 H 1S 0.08396 0.03915 0.08650 0.07634 -0.05133 47 2S 0.04767 0.01635 0.05783 0.04647 -0.06015 48 3PX -0.00263 -0.00010 -0.00311 0.00129 0.00222 49 3PY -0.00226 0.00037 -0.00184 -0.00397 0.00034 50 3PZ 0.00084 -0.00293 0.00087 -0.00403 -0.00154 51 7 H 1S -0.11702 0.06677 -0.10509 0.04880 0.09525 52 2S -0.07241 0.04187 -0.07437 0.02589 0.07934 53 3PX 0.00159 0.00171 0.00095 0.00512 0.00064 54 3PY 0.00269 0.00005 0.00252 -0.00298 -0.00394 55 3PZ -0.00337 0.00255 -0.00242 0.00116 0.00174 56 8 H 1S 0.01440 -0.03892 0.02766 -0.21175 -0.08880 57 2S 0.01254 -0.01619 0.01773 -0.15583 -0.09281 58 3PX 0.00138 -0.00062 0.00265 -0.00467 -0.00239 59 3PY -0.00056 0.00234 -0.00002 0.00259 0.00132 60 3PZ 0.00324 -0.00049 0.00319 0.00284 -0.00150 61 9 C 1S -0.01975 0.00123 -0.00283 0.00047 0.00105 62 2S 0.03792 -0.00090 0.00823 -0.00144 -0.00406 63 2PX -0.17248 -0.01000 0.28421 -0.06704 0.11663 64 2PY -0.12530 -0.07676 -0.18691 -0.09116 -0.15130 65 2PZ 0.02782 0.17682 -0.08208 0.14351 -0.18490 66 3S 0.07387 -0.01250 0.00638 -0.00008 -0.00423 67 3PX -0.04764 -0.01910 0.12556 -0.02913 0.05611 68 3PY -0.04968 -0.03865 -0.10112 -0.04907 -0.06635 69 3PZ 0.01665 0.08582 -0.04553 0.07399 -0.08244 70 4XX -0.00684 0.00273 -0.00522 0.00102 -0.01702 71 4YY 0.00303 0.00147 0.00668 0.00738 0.00853 72 4ZZ -0.00018 -0.00402 -0.00130 -0.00833 0.00793 73 4XY -0.01069 -0.00160 0.00858 -0.00062 0.00398 74 4XZ -0.00659 0.00366 0.01035 -0.00266 0.00498 75 4YZ -0.00018 0.00270 -0.00377 0.00354 -0.00625 76 10 H 1S -0.01877 -0.11191 0.02485 -0.10821 0.09957 77 2S -0.01767 -0.06786 0.01107 -0.07801 0.08657 78 3PX -0.00296 -0.00035 0.00469 -0.00147 0.00286 79 3PY -0.00237 0.00036 -0.00408 -0.00031 -0.00342 80 3PZ -0.00042 -0.00374 -0.00006 -0.00331 0.00186 81 11 H 1S 0.08620 0.04835 0.11687 0.07002 0.09356 82 2S 0.04877 0.02777 0.07207 0.05523 0.07935 83 3PX -0.00233 -0.00053 0.00491 -0.00044 0.00268 84 3PY 0.00377 0.00183 0.00348 0.00203 0.00236 85 3PZ 0.00001 0.00311 -0.00203 0.00260 -0.00323 86 12 H 1S 0.08340 0.02978 -0.20721 0.04954 -0.15871 87 2S 0.05568 0.01393 -0.14520 0.03256 -0.13335 88 3PX 0.00214 0.00141 -0.00576 0.00133 -0.00543 89 3PY -0.00345 -0.00197 0.00025 -0.00322 -0.00074 90 3PZ -0.00126 0.00245 0.00307 0.00168 -0.00112 91 13 C 1S -0.02930 -0.00102 0.01140 0.00427 0.02117 92 2S 0.05759 0.00464 -0.02120 -0.01081 -0.04426 93 2PX -0.00101 0.10891 0.03889 -0.01460 0.18868 94 2PY -0.02083 0.30053 0.05454 -0.17921 -0.05182 95 2PZ -0.14132 -0.02530 0.00587 0.02117 -0.08161 96 3S 0.10136 -0.00303 -0.05040 -0.00834 -0.09626 97 3PX -0.00219 0.04181 -0.00219 0.00026 0.08709 98 3PY 0.00820 0.14922 0.00836 -0.07456 -0.01895 99 3PZ -0.05806 -0.02522 -0.01947 0.01291 -0.03938 100 4XX -0.01193 0.00740 0.00791 -0.00497 0.00038 101 4YY 0.00258 -0.01109 -0.00469 0.01194 -0.00079 102 4ZZ 0.00316 0.00350 -0.00170 -0.00635 0.00271 103 4XY 0.00276 0.00805 0.00211 -0.00657 0.00609 104 4XZ -0.00972 0.00509 0.00900 0.00175 0.00451 105 4YZ -0.00291 0.00643 0.00225 -0.00356 -0.00470 106 14 H 1S 0.03136 -0.17291 -0.04690 0.11121 0.00188 107 2S 0.01869 -0.10208 -0.03282 0.09160 0.02295 108 3PX -0.00022 0.00090 0.00034 -0.00020 0.00182 109 3PY 0.00162 -0.00564 -0.00167 0.00301 -0.00082 110 3PZ -0.00290 0.00039 -0.00004 -0.00013 -0.00105 111 15 H 1S 0.09801 0.04797 -0.01027 -0.04378 0.02745 112 2S 0.04995 0.02564 -0.01339 -0.03746 0.04683 113 3PX 0.00096 0.00186 0.00011 0.00000 0.00206 114 3PY -0.00197 0.00443 0.00072 -0.00229 -0.00072 115 3PZ 0.00422 0.00250 -0.00036 -0.00176 -0.00009 116 16 N 1S 0.00257 0.00024 -0.00154 -0.00104 -0.00981 117 2S -0.00503 0.00145 0.00302 0.00203 0.02265 118 2PX 0.08119 -0.02960 -0.08585 -0.01311 -0.08329 119 2PY 0.05326 -0.11921 -0.02624 0.17598 0.12027 120 2PZ 0.28254 0.01242 -0.11395 -0.07195 0.20759 121 3S -0.01258 -0.00327 0.01027 0.00370 0.05274 122 3PX 0.03759 -0.02547 -0.04367 -0.00431 -0.03666 123 3PY 0.02873 -0.07948 -0.01119 0.10420 0.05192 124 3PZ 0.18741 0.00994 -0.06976 -0.04699 0.10565 125 4XX -0.00118 0.00740 -0.00458 -0.00196 -0.01686 126 4YY 0.00130 -0.00337 0.00212 0.00926 0.00638 127 4ZZ 0.00127 -0.00236 0.00182 -0.00822 0.00823 128 4XY 0.00228 0.01149 0.00781 0.00903 0.00484 129 4XZ -0.00618 -0.00771 -0.00096 -0.00530 0.00590 130 4YZ 0.00748 -0.00731 0.01517 -0.00246 -0.00930 131 17 H 1S 0.07666 -0.02971 -0.04781 -0.00947 0.00185 132 2S 0.04547 -0.02536 -0.03165 0.00451 0.00036 133 3PX -0.00249 -0.00667 0.00011 0.00425 0.00081 134 3PY -0.00312 0.00223 0.00137 -0.00018 -0.00448 135 3PZ 0.00117 -0.00612 -0.00158 0.00193 -0.00489 136 18 O 1S 0.02963 0.02489 -0.01226 -0.01412 0.00885 137 2S -0.06760 -0.04826 0.02306 0.02987 -0.01608 138 2PX 0.07837 -0.22758 -0.07473 0.11146 0.04372 139 2PY 0.10750 0.02445 -0.05984 -0.06687 -0.12461 140 2PZ -0.10601 -0.15287 0.01847 0.08868 -0.15535 141 3S -0.11622 -0.11351 0.07469 0.05640 -0.04371 142 3PX 0.03897 -0.12201 -0.04966 0.06656 0.03266 143 3PY 0.05744 0.02034 -0.03479 -0.04064 -0.08089 144 3PZ -0.06010 -0.08500 0.00801 0.05290 -0.09706 145 4XX -0.00441 0.00558 -0.00006 -0.00245 -0.00607 146 4YY 0.00198 -0.00532 -0.00447 0.00458 -0.00185 147 4ZZ 0.00868 0.00957 -0.00407 -0.00564 0.01243 148 4XY -0.00156 -0.00928 -0.00143 0.00504 0.00281 149 4XZ 0.00082 0.01394 0.00307 -0.00640 0.00152 150 4YZ -0.00443 -0.00348 0.00288 0.00448 0.00431 21 22 23 24 25 O O O O O Eigenvalues -- -0.57759 -0.57475 -0.57240 -0.52932 -0.48763 1 1 C 1S -0.00347 -0.00788 -0.00201 -0.00132 0.00367 2 2S 0.00755 0.01920 0.00341 0.00269 -0.00711 3 2PX -0.04817 -0.13761 0.31619 -0.03479 -0.00029 4 2PY -0.07102 0.30749 0.16889 -0.05040 -0.01537 5 2PZ -0.08101 -0.08796 0.07389 -0.10476 -0.03717 6 3S 0.01603 0.02667 0.01164 0.00780 -0.04054 7 3PX -0.02177 -0.06463 0.14705 -0.02492 0.00346 8 3PY -0.03153 0.13400 0.08221 -0.04040 -0.01444 9 3PZ -0.03020 -0.02631 0.03663 -0.07606 -0.02342 10 4XX -0.00582 0.00588 0.00858 -0.00479 0.00009 11 4YY 0.00137 -0.01928 -0.01130 0.00119 0.00199 12 4ZZ 0.00402 0.01259 0.00232 0.00499 -0.00110 13 4XY -0.00120 -0.00756 0.01048 0.00009 0.00006 14 4XZ 0.00047 -0.00725 0.01606 -0.00042 0.00434 15 4YZ -0.00088 0.00104 0.00427 -0.00387 -0.00256 16 2 H 1S -0.05549 -0.02768 0.23419 -0.04954 -0.00260 17 2S -0.03945 -0.02676 0.17940 0.01004 0.02435 18 3PX 0.00193 -0.00110 -0.00491 0.00356 0.00272 19 3PY 0.00036 0.00543 -0.00052 -0.00033 0.00046 20 3PZ 0.00007 -0.00046 -0.00529 -0.00231 -0.00251 21 3 H 1S -0.01645 0.14195 -0.10448 -0.02532 -0.02577 22 2S -0.02111 0.10422 -0.08772 -0.01990 -0.02567 23 3PX -0.00122 0.00364 0.00131 -0.00141 -0.00105 24 3PY -0.00114 0.00219 0.00484 -0.00038 0.00022 25 3PZ -0.00059 -0.00490 0.00416 -0.00088 -0.00002 26 4 H 1S 0.03919 -0.19948 -0.11915 0.02794 0.01244 27 2S 0.01985 -0.16986 -0.09446 0.01058 0.01864 28 3PX -0.00023 -0.00292 0.00516 -0.00097 0.00032 29 3PY 0.00132 -0.00497 -0.00318 0.00068 -0.00020 30 3PZ -0.00097 0.00111 0.00250 -0.00094 -0.00107 31 5 C 1S 0.00438 0.01115 0.00414 0.00297 0.00184 32 2S -0.01115 -0.02687 -0.00966 -0.00307 -0.00688 33 2PX 0.27746 0.01408 0.11176 -0.00752 -0.01416 34 2PY 0.10939 0.12397 0.07126 0.01823 -0.06428 35 2PZ 0.12590 -0.26583 -0.05175 0.00588 -0.03841 36 3S -0.01390 -0.04165 -0.01688 -0.04952 -0.01610 37 3PX 0.12942 0.00952 0.05135 -0.00424 0.00694 38 3PY 0.04295 0.03986 0.02839 0.01298 -0.06747 39 3PZ 0.05590 -0.11718 -0.02020 0.00432 -0.05056 40 4XX 0.00656 -0.00553 -0.00008 0.00016 -0.00168 41 4YY -0.00593 -0.01158 -0.00482 -0.00260 0.00193 42 4ZZ -0.00014 0.01825 0.00563 0.00147 0.00034 43 4XY 0.01152 -0.00111 0.00826 -0.00027 0.00457 44 4XZ 0.01341 -0.00186 0.00532 -0.00105 0.00037 45 4YZ 0.00373 -0.00762 0.00101 -0.00202 -0.00350 46 6 H 1S 0.20730 -0.05999 0.06470 -0.00243 -0.02093 47 2S 0.16364 -0.04057 0.06432 0.00942 0.04649 48 3PX -0.00364 0.00273 -0.00029 -0.00033 0.00315 49 3PY -0.00287 0.00322 -0.00096 -0.00032 -0.00329 50 3PZ -0.00347 -0.00296 -0.00167 0.00004 -0.00023 51 7 H 1S -0.05304 0.18832 0.04377 0.00496 0.01646 52 2S -0.03268 0.16840 0.03817 0.01814 0.00821 53 3PX 0.00468 -0.00025 0.00236 0.00023 -0.00053 54 3PY 0.00220 -0.00167 0.00047 -0.00055 -0.00042 55 3PZ -0.00098 0.00440 0.00144 -0.00029 -0.00014 56 8 H 1S -0.10191 -0.05283 -0.06791 0.00696 -0.02923 57 2S -0.07676 -0.02656 -0.05731 0.00786 -0.01546 58 3PX 0.00044 -0.00237 -0.00066 0.00031 -0.00086 59 3PY 0.00411 0.00274 0.00292 0.00010 -0.00039 60 3PZ 0.00407 -0.00317 0.00023 -0.00021 -0.00019 61 9 C 1S -0.00636 0.00321 -0.01330 0.00594 -0.00039 62 2S 0.01504 -0.00683 0.03121 -0.01515 0.00295 63 2PX 0.05834 -0.02191 0.08791 -0.02303 0.07257 64 2PY 0.29294 0.03764 0.02685 -0.02101 0.00467 65 2PZ -0.13066 -0.08615 0.21128 -0.00869 -0.00592 66 3S 0.02143 -0.01395 0.04938 -0.01092 0.01328 67 3PX 0.01913 -0.00598 0.02817 0.00265 0.04146 68 3PY 0.12846 0.01843 0.00599 -0.02048 0.01069 69 3PZ -0.06312 -0.03973 0.08495 0.00399 -0.00109 70 4XX 0.00289 -0.00110 0.00728 -0.00167 -0.00575 71 4YY -0.01890 -0.00647 -0.00102 -0.00085 0.00454 72 4ZZ 0.01495 0.00830 -0.00821 0.00403 0.00377 73 4XY 0.00352 -0.00367 0.00413 -0.00179 0.00355 74 4XZ 0.00337 -0.00023 0.00740 -0.00044 0.00342 75 4YZ -0.00031 -0.00317 0.00763 -0.00057 0.00201 76 10 H 1S 0.14315 0.06731 -0.11467 0.00581 0.01392 77 2S 0.10968 0.06516 -0.10041 0.02659 0.01301 78 3PX 0.00118 0.00025 0.00126 0.00062 0.00151 79 3PY 0.00309 0.00082 0.00176 -0.00010 -0.00023 80 3PZ 0.00507 0.00173 -0.00246 -0.00059 -0.00005 81 11 H 1S -0.19512 -0.04197 0.00215 0.00378 0.01054 82 2S -0.15987 -0.04181 -0.01455 -0.00787 0.02439 83 3PX 0.00028 -0.00085 0.00092 -0.00092 0.00216 84 3PY -0.00530 -0.00109 0.00080 -0.00011 -0.00035 85 3PZ -0.00194 -0.00219 0.00287 -0.00022 -0.00027 86 12 H 1S 0.00075 -0.00185 0.01925 -0.00063 -0.05206 87 2S -0.00916 0.00595 -0.00142 0.00521 -0.05892 88 3PX 0.00092 -0.00038 0.00217 -0.00048 -0.00111 89 3PY 0.00454 0.00095 -0.00038 -0.00023 0.00096 90 3PZ -0.00267 -0.00103 0.00235 -0.00013 0.00095 91 13 C 1S 0.00421 -0.00384 0.00764 0.01124 -0.01294 92 2S -0.00834 0.00831 -0.01849 -0.03195 0.01948 93 2PX 0.05828 -0.03989 0.07869 -0.07418 0.03462 94 2PY -0.03561 -0.00349 0.00515 0.10205 -0.10700 95 2PZ -0.01498 0.03838 -0.09987 -0.25049 -0.00523 96 3S -0.02043 0.01807 -0.02714 -0.01162 0.07707 97 3PX 0.02699 -0.02037 0.03701 -0.03569 -0.07392 98 3PY -0.01748 -0.00188 0.00173 0.02682 -0.01283 99 3PZ -0.00522 0.01669 -0.04306 -0.07265 0.00774 100 4XX 0.00144 -0.00002 0.00096 -0.01270 -0.03170 101 4YY -0.00143 -0.00152 -0.00558 -0.01393 0.02092 102 4ZZ 0.00034 0.00136 0.00457 0.02896 0.00615 103 4XY 0.00404 0.00076 0.00407 -0.01153 0.01684 104 4XZ 0.00226 -0.00430 0.00577 0.00755 0.00607 105 4YZ -0.00219 0.00134 -0.00416 -0.00387 0.00646 106 14 H 1S 0.00805 0.00099 -0.02883 -0.11455 0.12046 107 2S 0.00014 -0.01485 -0.02410 -0.10806 0.13065 108 3PX 0.00147 0.00015 0.00151 0.00054 -0.00037 109 3PY 0.00017 0.00026 -0.00110 -0.00378 0.00264 110 3PZ -0.00017 -0.00037 -0.00157 -0.00349 -0.00141 111 15 H 1S 0.00382 -0.01103 0.05539 0.20087 0.01426 112 2S 0.01274 0.00099 0.04840 0.20607 0.00893 113 3PX 0.00038 -0.00119 0.00138 -0.00293 0.00140 114 3PY -0.00047 0.00081 0.00000 0.00070 -0.00260 115 3PZ -0.00013 -0.00026 0.00139 0.00470 -0.00046 116 16 N 1S -0.00155 0.00042 -0.00080 0.00501 0.02697 117 2S 0.00359 -0.00064 0.00131 -0.01099 -0.05350 118 2PX -0.11320 0.05286 -0.19578 -0.02146 -0.20449 119 2PY -0.11483 -0.16564 -0.09525 -0.00152 0.09248 120 2PZ 0.03916 0.15592 -0.05314 0.09671 0.07833 121 3S 0.01005 -0.00413 0.00913 -0.03960 -0.20143 122 3PX -0.06112 0.02394 -0.10395 -0.00926 -0.15617 123 3PY -0.06458 -0.08792 -0.05166 0.04518 0.07291 124 3PZ 0.01873 0.08808 -0.03075 0.03856 0.10986 125 4XX 0.00127 0.00037 0.00325 -0.00370 0.00178 126 4YY -0.00723 -0.01243 -0.00582 -0.00327 0.00472 127 4ZZ 0.00573 0.01245 0.00205 0.00660 0.00139 128 4XY 0.00584 -0.00222 0.00865 0.00382 0.00151 129 4XZ 0.00555 -0.00494 0.01176 -0.00595 0.00558 130 4YZ 0.00033 -0.00131 0.00431 -0.00200 -0.00160 131 17 H 1S -0.00723 0.00532 -0.02501 -0.14095 0.02068 132 2S 0.00078 0.00557 -0.01118 -0.09589 0.02107 133 3PX -0.00028 -0.00033 0.00026 0.00819 -0.01180 134 3PY 0.00010 0.00037 -0.00007 0.00547 0.01334 135 3PZ -0.00149 0.00093 -0.00161 0.00618 0.00753 136 18 O 1S 0.00383 -0.00151 -0.00108 -0.06220 0.01017 137 2S -0.00917 0.00442 -0.00126 0.12556 -0.03301 138 2PX -0.01268 0.00003 -0.01297 0.07079 -0.33302 139 2PY -0.03123 0.02124 -0.05161 -0.12115 0.43434 140 2PZ -0.03475 0.02106 -0.00018 0.45872 0.19969 141 3S -0.01458 0.00291 0.01334 0.29857 -0.01260 142 3PX -0.00915 -0.00071 -0.01209 0.04559 -0.25406 143 3PY -0.01561 0.01171 -0.03209 -0.07902 0.31133 144 3PZ -0.02160 0.01265 0.00526 0.30540 0.14067 145 4XX -0.00161 0.00163 -0.00281 -0.00106 0.00621 146 4YY 0.00012 0.00080 -0.00318 -0.00559 0.00751 147 4ZZ 0.00164 -0.00166 0.00144 -0.02377 -0.01780 148 4XY -0.00028 0.00007 -0.00086 -0.00043 -0.01035 149 4XZ 0.00122 -0.00042 0.00055 -0.00691 0.00884 150 4YZ 0.00130 -0.00064 0.00297 0.01158 -0.01335 26 27 28 29 30 V V V V V Eigenvalues -- -0.12458 -0.09722 -0.06802 -0.06444 -0.06155 1 1 C 1S -0.03813 -0.00825 -0.00060 0.02184 0.07579 2 2S 0.06959 0.01567 0.01642 -0.02500 -0.11453 3 2PX -0.03441 0.05743 0.09041 -0.05735 0.04164 4 2PY -0.03753 0.09007 -0.02973 0.15767 -0.06451 5 2PZ 0.10861 -0.13099 -0.13310 0.02516 0.22967 6 3S 0.45935 0.02092 -0.18415 -0.36928 -0.94608 7 3PX -0.09229 0.06419 0.24494 -0.12161 0.08015 8 3PY -0.10168 0.25451 -0.10819 0.39577 -0.15072 9 3PZ 0.32495 -0.29523 -0.29942 0.08662 0.57776 10 4XX -0.01178 -0.00092 0.00377 -0.00447 -0.00482 11 4YY -0.00868 0.00977 -0.00373 0.00668 -0.00113 12 4ZZ 0.00403 -0.00765 -0.00218 0.00142 0.02077 13 4XY 0.00151 0.00226 -0.00074 0.00066 0.00115 14 4XZ 0.00180 0.00688 -0.01169 0.00325 -0.00272 15 4YZ -0.00510 0.00283 0.00436 -0.00895 -0.00584 16 2 H 1S -0.00714 0.01820 -0.01742 -0.00370 -0.00788 17 2S -0.18039 -0.03639 -0.02052 0.06836 0.06882 18 3PX -0.00418 -0.00153 0.00203 -0.00145 -0.00177 19 3PY -0.00288 0.00320 -0.00050 0.00280 -0.00268 20 3PZ 0.00297 -0.00127 -0.00580 0.00123 0.00740 21 3 H 1S -0.01965 -0.02466 0.05732 -0.02338 0.00127 22 2S -0.37645 0.02720 0.60717 -0.28965 0.32178 23 3PX 0.00449 -0.00135 -0.00237 0.00301 -0.00029 24 3PY -0.00466 0.00451 0.00142 0.00093 -0.00158 25 3PZ 0.00435 -0.00577 -0.00200 0.00096 0.00790 26 4 H 1S -0.00317 0.02580 -0.00589 0.04546 0.00026 27 2S -0.30818 0.31536 -0.04324 0.72446 0.17802 28 3PX -0.00106 0.00025 0.00206 -0.00090 0.00025 29 3PY 0.00410 -0.00267 0.00076 -0.00336 -0.00153 30 3PZ 0.00687 -0.00748 -0.00283 -0.00081 0.00794 31 5 C 1S -0.04541 -0.01483 0.02965 0.07949 0.03074 32 2S 0.07694 0.01465 -0.04606 -0.13239 -0.03135 33 2PX -0.01226 0.07591 0.11441 -0.06032 0.05201 34 2PY 0.14724 -0.06857 0.02949 0.26128 0.05410 35 2PZ -0.04762 0.02142 -0.17172 -0.02640 0.11538 36 3S 0.60679 0.22705 -0.40708 -0.90297 -0.51943 37 3PX -0.06273 0.06809 0.31081 -0.16974 0.11683 38 3PY 0.41217 -0.20665 0.05430 0.63463 0.18809 39 3PZ -0.10368 0.12179 -0.45260 -0.06233 0.31590 40 4XX -0.01348 -0.00276 0.00593 -0.00143 -0.00926 41 4YY 0.00514 -0.00746 0.00732 0.02141 0.01021 42 4ZZ -0.00996 0.00974 -0.00746 -0.00167 0.00207 43 4XY 0.00116 0.00279 -0.01323 0.00487 -0.00340 44 4XZ 0.00175 0.00286 -0.00225 0.00201 -0.00080 45 4YZ -0.00315 0.00022 0.00817 -0.00235 -0.00768 46 6 H 1S -0.01159 0.01178 -0.01765 0.01252 -0.02469 47 2S -0.25895 -0.16318 0.09584 0.34713 -0.20484 48 3PX -0.00500 -0.00309 0.00328 0.00004 -0.00385 49 3PY 0.00329 -0.00207 -0.00093 0.00910 0.00155 50 3PZ -0.00294 0.00310 -0.00357 0.00026 0.00072 51 7 H 1S 0.00005 0.02839 -0.04144 -0.00704 0.04427 52 2S -0.45146 0.07367 -0.49760 0.15497 0.61505 53 3PX -0.00205 -0.00116 0.00196 -0.00124 0.00025 54 3PY 0.00795 -0.00371 0.00257 0.00881 0.00246 55 3PZ 0.00564 -0.00221 0.00279 -0.00046 -0.00224 56 8 H 1S -0.02615 -0.03069 0.06755 -0.02351 -0.00366 57 2S -0.41559 0.00942 0.81947 -0.05833 0.11722 58 3PX 0.00497 -0.00218 -0.00395 0.00052 0.00208 59 3PY 0.00567 -0.00390 0.00283 0.00849 0.00300 60 3PZ -0.00373 0.00283 -0.00071 -0.00210 0.00235 61 9 C 1S -0.02716 0.03876 -0.00845 0.02995 0.05916 62 2S 0.04158 -0.07398 0.01941 -0.03808 -0.07849 63 2PX -0.13233 0.08876 0.12492 -0.11448 -0.02681 64 2PY -0.05667 0.07381 0.01073 0.16761 -0.09079 65 2PZ -0.09784 0.02711 -0.14055 -0.05210 0.07429 66 3S 0.47880 -0.53512 0.09958 -0.44798 -0.89195 67 3PX -0.31286 0.35233 0.28309 -0.34299 -0.05706 68 3PY -0.16542 0.17939 0.04237 0.43502 -0.28726 69 3PZ -0.25405 0.09031 -0.35766 -0.13164 0.15075 70 4XX 0.00547 0.00904 0.00921 -0.00584 0.01450 71 4YY -0.00855 0.00227 -0.00028 0.01345 -0.00825 72 4ZZ -0.00580 0.00148 -0.00968 -0.00260 0.00723 73 4XY 0.00486 -0.00917 0.00042 0.00979 0.00111 74 4XZ 0.00728 -0.00949 -0.00164 0.00573 0.00626 75 4YZ 0.00538 -0.00248 -0.00123 0.00390 0.00249 76 10 H 1S -0.01823 -0.00518 -0.03591 -0.01090 0.02994 77 2S -0.37636 0.20196 -0.57364 -0.11673 0.72480 78 3PX -0.00733 0.00446 -0.00073 -0.00532 0.00105 79 3PY -0.00563 0.00268 -0.00217 0.00263 -0.00153 80 3PZ 0.00138 -0.00079 0.00257 0.00110 -0.00441 81 11 H 1S -0.02282 -0.00694 0.00434 0.06406 -0.03271 82 2S -0.31666 0.36658 0.03761 0.87660 -0.03738 83 3PX -0.00539 0.00768 0.00265 -0.00122 -0.00163 84 3PY 0.00195 -0.00285 0.00007 -0.00452 -0.00030 85 3PZ -0.00531 0.00292 -0.00245 0.00076 -0.00023 86 12 H 1S 0.00071 0.05251 0.03324 -0.04285 0.03534 87 2S -0.27140 0.47159 0.52113 -0.35796 0.39348 88 3PX -0.00263 -0.00075 -0.00097 -0.00005 -0.00366 89 3PY -0.00500 0.00367 0.00368 0.00107 -0.00341 90 3PZ -0.00640 0.00301 0.00032 -0.00442 0.00028 91 13 C 1S -0.03411 0.01684 0.05884 -0.00305 0.07241 92 2S 0.05714 -0.03699 -0.12333 0.02300 -0.11576 93 2PX 0.01689 -0.15726 0.29566 -0.01814 0.12137 94 2PY -0.09426 0.06115 -0.04599 0.20199 -0.13592 95 2PZ -0.18206 -0.10793 -0.20682 -0.03918 0.01499 96 3S 0.51962 -0.15220 -0.54863 -0.12426 -0.94648 97 3PX -0.00210 -0.43848 0.60509 0.04239 0.20240 98 3PY -0.23812 0.12287 -0.02006 0.46815 -0.30359 99 3PZ -0.41334 -0.29613 -0.42200 -0.11478 0.04656 100 4XX 0.00114 0.01089 0.00723 -0.00474 0.01046 101 4YY -0.00632 0.00083 0.00870 0.00967 -0.00318 102 4ZZ -0.01118 -0.01284 -0.00113 -0.00574 0.00382 103 4XY 0.00124 0.01366 -0.01065 -0.00653 0.00044 104 4XZ -0.00109 0.01328 -0.00923 -0.00038 -0.00658 105 4YZ 0.01032 0.00419 0.00871 -0.00143 0.01102 106 14 H 1S -0.00314 0.01556 0.02108 0.04824 -0.00061 107 2S -0.34811 0.29242 0.39092 0.73206 0.05165 108 3PX 0.00345 -0.01034 0.00798 -0.00137 0.00273 109 3PY 0.00216 -0.00138 -0.00487 -0.00274 -0.00137 110 3PZ -0.00813 -0.00217 -0.00554 0.00177 -0.00392 111 15 H 1S -0.02045 -0.03376 -0.02364 -0.01641 0.02774 112 2S -0.61193 -0.33203 -0.28443 -0.28258 0.66900 113 3PX 0.00323 -0.01130 0.01052 0.00113 0.00142 114 3PY -0.00958 -0.00242 -0.00548 0.00388 -0.00505 115 3PZ 0.00323 0.00130 -0.00167 0.00313 -0.00508 116 16 N 1S -0.06050 0.06157 -0.04151 -0.06368 -0.11423 117 2S 0.11078 -0.10056 0.07140 0.10010 0.18988 118 2PX -0.02776 0.01388 0.19498 -0.07470 0.04856 119 2PY 0.00395 -0.00554 -0.01751 0.17482 -0.06180 120 2PZ 0.00059 -0.02089 -0.13076 -0.01631 0.08181 121 3S 0.76964 -0.87179 0.52138 0.91427 1.53750 122 3PX -0.01731 0.03705 0.38249 -0.13612 0.09708 123 3PY 0.04565 -0.04025 -0.00023 0.31188 -0.09049 124 3PZ 0.05607 -0.03613 -0.17492 -0.05303 0.18465 125 4XX -0.01410 -0.00151 -0.01840 0.00296 -0.02384 126 4YY -0.00656 0.01331 -0.01185 -0.03815 -0.00873 127 4ZZ -0.00486 0.02156 0.00749 -0.00298 -0.03248 128 4XY -0.00047 0.00010 0.01735 -0.00666 0.00614 129 4XZ -0.00368 -0.00688 0.01680 -0.00595 0.00474 130 4YZ 0.00159 0.00554 -0.01282 0.00252 0.00859 131 17 H 1S -0.07101 -0.11653 -0.03220 -0.01301 -0.03804 132 2S -0.54952 -0.92612 -0.05980 -0.00291 -0.32236 133 3PX -0.00105 -0.00478 -0.00394 -0.00034 -0.00317 134 3PY -0.00354 -0.00919 0.00031 -0.00078 -0.00232 135 3PZ 0.00698 0.00493 0.00212 0.00162 0.00133 136 18 O 1S -0.04559 -0.08037 0.00241 0.00631 -0.03221 137 2S 0.07160 0.10818 -0.01804 -0.00939 0.04831 138 2PX -0.01136 0.02821 -0.02856 0.04209 -0.06635 139 2PY 0.13837 0.07122 0.05815 -0.01820 0.09128 140 2PZ -0.01937 -0.19124 0.05936 0.02511 -0.04082 141 3S 0.50341 0.99881 -0.01393 -0.09249 0.39012 142 3PX -0.01284 0.01655 -0.05382 0.06747 -0.10324 143 3PY 0.19134 0.10348 0.08074 -0.04979 0.12416 144 3PZ -0.05790 -0.30347 0.11547 0.05709 -0.10639 145 4XX -0.01660 -0.03604 -0.01283 0.00353 -0.01515 146 4YY -0.01656 -0.03894 0.00041 -0.00012 -0.01023 147 4ZZ -0.01492 -0.02507 -0.00156 0.00101 -0.00810 148 4XY -0.00141 -0.00611 -0.00898 -0.00406 -0.00056 149 4XZ 0.00715 0.00614 0.00136 0.00329 0.00168 150 4YZ 0.00102 -0.00398 0.00719 0.00189 0.00011 31 32 33 34 35 V V V V V Eigenvalues -- -0.05044 -0.02873 -0.02501 -0.01878 -0.01202 1 1 C 1S -0.00252 -0.09823 0.06486 -0.06310 -0.03900 2 2S -0.00180 0.14904 -0.09406 0.08128 0.04871 3 2PX 0.06466 0.05753 -0.04891 -0.14418 -0.08238 4 2PY 0.09391 0.05714 0.02083 0.03323 -0.06544 5 2PZ 0.10256 -0.00579 0.01729 -0.07237 -0.05835 6 3S 0.11526 1.48996 -1.01919 1.04896 0.70455 7 3PX 0.22957 0.28386 -0.10801 -0.52466 -0.25929 8 3PY 0.22126 0.05879 -0.02058 0.19437 -0.22456 9 3PZ 0.24056 -0.07651 0.08058 -0.30494 -0.27923 10 4XX -0.00434 -0.00475 0.00822 0.00024 0.00816 11 4YY 0.00677 -0.00948 -0.00978 -0.00098 -0.00955 12 4ZZ -0.00253 -0.00981 0.01644 -0.01029 -0.00276 13 4XY -0.00052 -0.00882 -0.00133 0.01280 0.00341 14 4XZ -0.01403 -0.00400 -0.00029 -0.00502 0.02077 15 4YZ -0.00700 0.00606 0.01556 0.00957 0.00547 16 2 H 1S -0.07322 -0.03218 0.04528 0.00378 0.08072 17 2S -0.62416 -0.87531 0.56680 0.16191 0.33828 18 3PX -0.00168 -0.00409 0.00132 -0.00003 0.00145 19 3PY -0.00083 -0.00474 0.00000 0.00855 -0.00286 20 3PZ -0.00099 -0.00172 0.00515 -0.00681 0.00327 21 3 H 1S 0.02391 0.02293 0.05269 -0.01155 -0.04164 22 2S -0.02725 -0.34515 0.33203 -0.84785 -0.37177 23 3PX 0.00369 0.00451 -0.00036 0.00237 -0.00122 24 3PY 0.00100 -0.00032 -0.00184 -0.00451 -0.00078 25 3PZ 0.00471 -0.00219 0.00643 0.00080 -0.00720 26 4 H 1S 0.02714 -0.04295 -0.06444 -0.00329 -0.04914 27 2S 0.29835 -0.51952 0.27222 -0.25010 -0.60341 28 3PX 0.00212 0.00487 -0.00015 -0.00792 -0.00058 29 3PY -0.00215 0.00239 -0.00331 0.00233 0.00273 30 3PZ 0.00239 -0.00456 -0.00682 -0.00630 -0.00355 31 5 C 1S -0.02059 -0.04295 -0.11693 0.01498 0.02571 32 2S 0.02125 0.06597 0.16058 -0.02660 -0.03286 33 2PX 0.09005 0.02463 -0.03718 -0.17281 0.17018 34 2PY 0.10536 0.10603 -0.06579 -0.04545 0.01669 35 2PZ 0.11359 0.02558 -0.07435 0.03474 0.02076 36 3S 0.42168 0.69946 1.92796 -0.24774 -0.43340 37 3PX 0.28879 0.16478 -0.10319 -0.63774 0.65984 38 3PY 0.24332 0.28419 -0.37206 -0.15429 0.09326 39 3PZ 0.32156 -0.00164 -0.19674 0.10847 0.04694 40 4XX -0.00571 -0.00540 0.00405 -0.00033 0.00643 41 4YY -0.00127 0.00296 -0.01760 0.00057 0.00579 42 4ZZ 0.00203 -0.01111 -0.00918 0.00415 -0.00716 43 4XY -0.01564 0.00476 -0.00240 -0.00776 -0.01764 44 4XZ -0.00507 -0.00304 0.00058 0.01440 -0.01907 45 4YZ -0.01004 0.01217 0.00701 0.01241 0.00941 46 6 H 1S -0.08995 0.00406 -0.00046 0.04219 -0.05985 47 2S -0.90115 -0.50796 -0.39241 0.72955 -0.57186 48 3PX -0.00301 -0.00378 -0.00029 -0.00053 0.00002 49 3PY -0.00183 0.00715 -0.00602 -0.00357 0.00018 50 3PZ -0.00090 -0.00507 -0.00149 0.00857 -0.00429 51 7 H 1S 0.02727 -0.06859 -0.04602 -0.01576 -0.03856 52 2S 0.20151 -0.43437 -0.97701 0.25122 0.10484 53 3PX 0.00312 0.00365 -0.00105 -0.00974 0.00826 54 3PY 0.00335 -0.00300 -0.00651 -0.00645 -0.00332 55 3PZ 0.00012 0.00181 0.00520 -0.00394 -0.00076 56 8 H 1S 0.02358 0.00302 0.00274 0.00481 0.10798 57 2S -0.08136 -0.25432 -0.62587 -0.47764 0.89914 58 3PX 0.00375 0.00442 0.00156 0.00203 -0.00043 59 3PY 0.00504 0.00197 -0.00380 0.00593 0.00699 60 3PZ 0.00183 -0.00149 -0.00270 -0.00419 0.00449 61 9 C 1S -0.11895 0.05983 0.02091 -0.00885 0.00786 62 2S 0.19524 -0.08034 -0.02771 -0.00340 0.00143 63 2PX 0.13292 -0.05902 -0.11009 -0.03175 -0.10499 64 2PY 0.12956 0.01837 0.08445 0.04411 -0.14353 65 2PZ 0.13574 -0.06254 0.01022 0.16074 0.12519 66 3S 1.56449 -0.96581 -0.32820 0.26676 -0.20859 67 3PX 0.34993 -0.12050 -0.38538 -0.10069 -0.38792 68 3PY 0.29534 -0.07877 0.21848 0.23773 -0.51470 69 3PZ 0.33176 -0.35116 0.07305 0.57939 0.41421 70 4XX -0.01265 0.02073 -0.00507 0.00340 -0.01004 71 4YY -0.00747 0.00220 -0.00323 0.00499 -0.01598 72 4ZZ -0.00645 -0.01146 0.01179 -0.00374 0.02262 73 4XY -0.00927 0.00424 -0.00229 0.00435 0.00848 74 4XZ -0.01016 -0.00389 0.01534 -0.00440 0.00714 75 4YZ -0.00595 0.00660 -0.00758 -0.01524 -0.00311 76 10 H 1S -0.00126 -0.06348 0.06122 0.00146 0.08953 77 2S -0.38821 -0.05156 0.25462 0.46729 0.86790 78 3PX 0.00635 0.00335 -0.00914 0.00460 -0.00360 79 3PY 0.00319 -0.00252 0.00064 0.00996 -0.00274 80 3PZ 0.00554 -0.00198 -0.00143 0.00022 -0.00506 81 11 H 1S -0.01390 0.00437 -0.02108 0.01722 -0.05282 82 2S -0.35505 0.40125 0.36464 0.12273 -0.61229 83 3PX 0.00742 -0.00075 0.00216 -0.00189 -0.00578 84 3PY 0.00448 -0.00374 -0.00245 -0.00012 0.00330 85 3PZ 0.00534 -0.00526 0.00568 0.00795 0.00220 86 12 H 1S 0.00538 0.07258 -0.04210 -0.00434 -0.05526 87 2S -0.60199 0.50679 -0.42429 -0.54507 -0.37864 88 3PX 0.00739 -0.00543 0.00014 -0.00127 0.00216 89 3PY 0.00083 -0.00254 -0.00125 -0.00405 -0.00660 90 3PZ 0.00108 -0.00482 -0.00360 -0.00154 0.00377 91 13 C 1S 0.02849 0.07664 0.03064 0.06078 -0.01087 92 2S -0.04519 -0.13413 -0.04942 -0.07295 0.00149 93 2PX 0.05426 -0.04725 0.08306 0.19911 0.00370 94 2PY 0.07910 0.01462 0.14724 -0.13444 0.15333 95 2PZ 0.05962 0.13125 -0.02711 -0.04823 0.00390 96 3S -0.49354 -1.10472 -0.54336 -1.03112 0.14883 97 3PX 0.17227 -0.19156 0.36371 0.57643 0.13259 98 3PY 0.21566 0.05102 0.40983 -0.39936 0.59218 99 3PZ 0.15199 0.33244 0.00122 -0.18652 0.08328 100 4XX -0.01174 0.00732 -0.00024 0.00877 -0.00793 101 4YY 0.01195 -0.00017 0.00359 0.00022 0.02996 102 4ZZ 0.00932 0.00922 0.00643 -0.00371 -0.01822 103 4XY -0.00424 0.00175 0.00370 -0.01102 -0.00973 104 4XZ -0.00716 0.00978 -0.01435 -0.00673 0.00287 105 4YZ 0.00236 -0.00476 -0.00523 0.01112 -0.00857 106 14 H 1S 0.04134 0.01450 0.01028 0.00579 0.11617 107 2S 0.48134 0.46966 0.70500 0.04138 0.73489 108 3PX 0.00209 -0.00280 -0.00281 0.00816 0.00682 109 3PY -0.00250 -0.00278 -0.00369 -0.00137 -0.00351 110 3PZ 0.00225 0.00294 0.00475 -0.00649 0.00147 111 15 H 1S 0.03025 0.03852 0.03692 -0.01467 -0.06065 112 2S 0.35798 0.91507 0.13172 0.33241 -0.26509 113 3PX 0.00331 -0.00401 0.00874 0.00361 -0.00440 114 3PY 0.00241 0.00285 0.00138 -0.00542 0.00972 115 3PZ -0.00184 -0.00607 -0.00038 -0.00297 0.00364 116 16 N 1S 0.03444 -0.00917 -0.00067 0.00193 0.00376 117 2S -0.05336 0.01788 0.00277 -0.00054 -0.00428 118 2PX 0.20380 -0.09612 0.00234 0.30103 -0.11040 119 2PY 0.09520 -0.00007 -0.28737 -0.05300 0.06071 120 2PZ 0.13253 -0.19142 0.04874 -0.21449 -0.11646 121 3S -0.48495 0.12447 0.00043 -0.09482 -0.03584 122 3PX 0.44827 -0.33195 0.02261 0.94848 -0.36371 123 3PY 0.17761 0.00211 -0.81714 -0.11835 0.17437 124 3PZ 0.26683 -0.47218 0.12690 -0.56610 -0.39526 125 4XX 0.01931 -0.01682 0.00355 -0.00576 0.01001 126 4YY -0.00043 -0.00127 0.01475 -0.00071 -0.00460 127 4ZZ 0.00305 0.01475 -0.01791 0.00847 -0.00226 128 4XY 0.01728 -0.00781 0.00337 0.00807 0.02495 129 4XZ 0.01814 0.00313 -0.00153 0.00901 -0.02525 130 4YZ 0.01390 -0.00832 -0.01601 -0.01055 -0.01334 131 17 H 1S -0.00009 0.04601 -0.01699 -0.03928 -0.02419 132 2S -0.11193 0.27109 -0.10920 -0.19701 -0.23700 133 3PX 0.00199 -0.00131 -0.00090 -0.00153 -0.00251 134 3PY -0.00193 0.00247 -0.00153 -0.00192 -0.00129 135 3PZ 0.00036 -0.00425 -0.00221 0.00275 0.00057 136 18 O 1S 0.00170 -0.01268 0.00979 -0.01232 0.00955 137 2S 0.00089 0.03962 -0.02088 -0.00500 -0.00706 138 2PX 0.05590 -0.12730 0.03777 -0.03416 0.09717 139 2PY 0.05093 -0.04322 0.02488 0.06667 0.03663 140 2PZ 0.04619 0.00868 0.02371 -0.01362 0.01365 141 3S -0.05051 0.08405 -0.14169 0.22311 -0.18488 142 3PX 0.08162 -0.19218 0.09560 -0.09676 0.21125 143 3PY 0.04417 -0.12787 0.03180 0.13139 0.04554 144 3PZ 0.02760 -0.06227 0.06282 -0.01229 0.05029 145 4XX 0.00567 0.00571 -0.00357 -0.01692 0.00053 146 4YY -0.00053 0.00289 -0.00178 -0.00775 0.00600 147 4ZZ -0.00301 -0.00106 0.00570 -0.00989 0.00395 148 4XY -0.00031 0.00556 -0.00536 -0.00430 -0.00602 149 4XZ -0.00164 0.00085 -0.00033 -0.00044 0.00225 150 4YZ -0.00475 -0.00768 -0.00190 0.00903 -0.00389 36 37 38 39 40 V V V V V Eigenvalues -- 0.00027 0.00604 0.01059 0.02301 0.03740 1 1 C 1S 0.00809 0.02840 0.02918 0.01720 0.01282 2 2S -0.01837 -0.05258 -0.06011 -0.01190 -0.00955 3 2PX 0.01798 -0.15837 0.14278 -0.15213 -0.03643 4 2PY 0.10942 0.15825 -0.04774 -0.12111 0.24085 5 2PZ -0.12019 -0.10859 -0.26460 0.00878 0.01954 6 3S -0.10292 -0.48662 -0.42174 -0.33728 -0.26623 7 3PX 0.24406 -0.58624 0.45668 -0.34356 -0.10882 8 3PY 0.57945 0.36090 -0.24956 -0.40205 0.76853 9 3PZ -0.31023 -0.33547 -0.84428 0.17035 0.15677 10 4XX -0.00890 0.00425 0.02572 0.00288 -0.00738 11 4YY 0.02417 0.01206 0.00219 -0.00840 0.01068 12 4ZZ -0.00583 -0.00759 -0.01027 0.00703 0.00100 13 4XY -0.00688 0.01373 -0.00931 -0.00004 0.00321 14 4XZ -0.00314 0.01368 -0.00721 0.00120 0.00366 15 4YZ 0.00420 -0.00520 0.00670 -0.00231 0.00002 16 2 H 1S -0.04368 0.07177 0.02115 0.01515 -0.00982 17 2S -0.20842 0.85135 0.22798 0.63564 -0.19861 18 3PX 0.00016 0.00240 0.00871 0.00310 -0.00284 19 3PY 0.00608 0.00646 -0.00216 0.00094 0.00598 20 3PZ -0.00164 -0.00112 -0.00767 0.00340 0.00124 21 3 H 1S 0.01417 -0.06421 0.10360 -0.00075 -0.04208 22 2S 0.11792 -0.50729 1.26034 -0.10911 -0.53396 23 3PX 0.00320 -0.00195 -0.00972 -0.00164 0.00512 24 3PY 0.01033 -0.00210 0.00331 -0.00681 0.00611 25 3PZ -0.00158 -0.00740 -0.00379 0.00079 -0.00068 26 4 H 1S 0.08383 0.05588 -0.01011 -0.03279 0.07344 27 2S 0.77500 0.75757 -0.01177 -0.43418 1.10941 28 3PX 0.00509 -0.00743 0.00479 0.00149 -0.00273 29 3PY -0.00360 -0.00549 -0.00280 0.00259 -0.00461 30 3PZ -0.00449 -0.00061 -0.00730 0.00212 0.00075 31 5 C 1S 0.00577 -0.03844 0.00121 0.02698 0.01010 32 2S -0.01727 0.06930 0.01819 -0.02785 -0.02051 33 2PX -0.04076 -0.03055 -0.05685 -0.15976 0.13306 34 2PY -0.14971 0.17741 0.19101 -0.04006 -0.05932 35 2PZ 0.14328 0.00328 -0.04326 -0.09155 -0.28980 36 3S -0.05395 0.60594 -0.06499 -0.52727 -0.15778 37 3PX 0.03823 -0.03064 -0.22941 -0.38381 0.44165 38 3PY -0.46672 0.54261 0.68392 0.01322 -0.16221 39 3PZ 0.70699 0.11524 0.06302 -0.32350 -0.80087 40 4XX -0.00787 -0.01865 -0.01531 0.00633 0.00940 41 4YY -0.00785 0.00370 0.01496 0.00396 0.00041 42 4ZZ 0.02562 -0.00057 -0.00618 -0.00462 -0.00675 43 4XY -0.00006 -0.01059 0.00919 0.00255 -0.00375 44 4XZ -0.00810 -0.00580 0.00446 0.00402 -0.00438 45 4YZ -0.00136 -0.01100 0.00543 0.00032 0.00559 46 6 H 1S -0.03291 -0.09018 0.00884 0.04024 0.00435 47 2S -0.16181 -0.58978 -0.01647 0.85738 0.23749 48 3PX -0.00112 -0.00492 -0.00509 0.00448 0.00593 49 3PY -0.00325 -0.00137 0.00955 0.00194 -0.00036 50 3PZ 0.00818 0.00026 0.00062 0.00327 -0.00452 51 7 H 1S 0.10007 0.01817 -0.01632 -0.01300 -0.05819 52 2S 0.99851 -0.25384 -0.18011 -0.15472 -1.01587 53 3PX 0.00421 0.00034 -0.00220 -0.00082 0.00365 54 3PY -0.00420 0.00730 0.00290 -0.00013 -0.00484 55 3PZ -0.00483 0.00478 0.00436 0.00029 0.00424 56 8 H 1S -0.00275 -0.01962 -0.06782 0.00038 0.07267 57 2S -0.11531 -0.57579 -0.55607 -0.08436 1.09965 58 3PX 0.00268 0.00613 0.00543 -0.00218 -0.00612 59 3PY -0.00407 0.00476 0.00459 -0.00045 0.00376 60 3PZ 0.01008 -0.00196 0.00183 -0.00614 -0.00181 61 9 C 1S -0.02255 0.00705 -0.01630 -0.05628 -0.01729 62 2S 0.05283 -0.02097 0.02543 0.04978 0.01747 63 2PX -0.19907 0.15087 -0.08849 -0.03208 -0.13235 64 2PY -0.13001 -0.11485 -0.01452 -0.11448 -0.02947 65 2PZ -0.18395 -0.03345 0.03882 -0.12413 0.05504 66 3S 0.32921 -0.04163 0.24851 1.13305 0.35513 67 3PX -0.67387 0.50138 -0.25081 0.31879 -0.29778 68 3PY -0.38915 -0.57225 -0.19774 -0.29655 -0.08863 69 3PZ -0.55522 0.06297 0.29511 -0.39254 0.18443 70 4XX 0.01672 0.01723 -0.01173 -0.00071 -0.00228 71 4YY -0.01700 -0.02388 0.00324 -0.00896 -0.00587 72 4ZZ -0.01747 0.01260 0.00097 -0.00817 0.00064 73 4XY 0.00679 -0.00593 0.01648 -0.00651 0.00328 74 4XZ 0.01002 -0.01243 -0.00445 -0.00528 0.00331 75 4YZ 0.00165 -0.00127 0.00027 0.00963 -0.00055 76 10 H 1S -0.06590 0.04275 0.01920 -0.06177 0.01001 77 2S -0.68721 0.20311 0.25191 -0.84771 0.16192 78 3PX -0.00707 0.00600 0.00235 0.00284 -0.00086 79 3PY -0.00362 -0.00692 -0.00117 -0.00686 -0.00414 80 3PZ 0.00429 -0.00199 0.00127 0.00235 -0.00133 81 11 H 1S -0.06215 -0.11158 0.00749 -0.05023 -0.02852 82 2S -0.59030 -0.75805 -0.24477 -0.82672 -0.26350 83 3PX -0.00597 0.00525 -0.00943 0.00392 -0.00470 84 3PY 0.00436 0.00195 -0.00031 0.00385 0.00220 85 3PZ -0.00347 0.00323 0.00115 -0.00767 0.00430 86 12 H 1S 0.00684 0.09034 -0.05306 0.04582 -0.03035 87 2S -0.30207 0.86683 -0.49387 0.15816 -0.56759 88 3PX -0.00605 -0.00553 0.00394 0.00171 0.00250 89 3PY -0.00816 -0.00530 -0.00644 -0.00119 -0.00085 90 3PZ -0.01064 0.00564 0.00496 -0.00238 -0.00377 91 13 C 1S 0.02304 0.01128 -0.00912 0.07036 0.01931 92 2S -0.05499 -0.01270 0.01436 -0.13383 -0.03364 93 2PX 0.03262 0.01097 -0.02514 -0.16614 -0.09052 94 2PY -0.01569 -0.01164 -0.06555 0.14573 -0.20257 95 2PZ -0.06647 -0.04850 0.11548 0.11313 0.11760 96 3S -0.27680 -0.16544 0.13260 -1.08105 -0.25392 97 3PX 0.20652 -0.05384 0.01202 -0.29838 -0.25591 98 3PY 0.18140 -0.14363 -0.26833 0.36013 -0.52216 99 3PZ 0.02668 -0.20426 0.51494 0.22442 0.33021 100 4XX 0.01331 0.00902 -0.00480 0.00740 0.00300 101 4YY -0.00338 -0.00262 -0.00866 0.00812 -0.00732 102 4ZZ -0.00557 -0.00743 0.01691 0.00298 0.00488 103 4XY 0.00316 -0.00125 -0.00153 0.01034 0.00210 104 4XZ 0.00246 0.01064 -0.00037 0.00997 0.00694 105 4YZ -0.00696 0.00709 -0.00529 -0.00019 0.00233 106 14 H 1S 0.01209 -0.01345 -0.02234 0.05800 -0.03338 107 2S 0.28150 -0.01266 -0.47103 0.94519 -0.65491 108 3PX 0.00127 0.00126 0.00198 -0.00607 -0.00311 109 3PY 0.00048 -0.00082 0.00270 -0.00526 0.00377 110 3PZ 0.00344 -0.00237 0.00739 0.00129 0.00208 111 15 H 1S -0.00389 -0.04065 0.06581 0.04033 0.05142 112 2S 0.03909 -0.18141 0.62131 0.74096 0.77064 113 3PX 0.00257 -0.00265 -0.00281 -0.00794 -0.00380 114 3PY 0.00411 -0.00420 -0.00224 0.00280 -0.00576 115 3PZ 0.00154 0.00080 -0.00341 -0.00527 -0.00559 116 16 N 1S -0.00644 -0.00385 0.00352 -0.00447 -0.00285 117 2S 0.01901 0.00410 -0.00761 0.00232 0.00618 118 2PX -0.10316 0.06857 -0.03460 -0.00538 -0.02416 119 2PY -0.20124 0.10843 0.22506 0.06564 -0.01934 120 2PZ -0.21393 -0.06622 -0.17606 0.13476 -0.00058 121 3S 0.05369 0.05550 -0.03235 0.08946 0.02264 122 3PX -0.37189 0.23821 -0.11103 0.01710 -0.05769 123 3PY -0.60539 0.34842 0.64169 0.21687 -0.06444 124 3PZ -0.63824 -0.15218 -0.54595 0.41043 0.02203 125 4XX -0.02254 -0.01240 0.00693 -0.00242 -0.00238 126 4YY 0.00985 -0.00069 -0.00846 0.00112 -0.00048 127 4ZZ 0.01204 0.00984 0.00263 -0.00277 0.00165 128 4XY -0.00224 0.01319 -0.01449 -0.00598 0.00140 129 4XZ -0.00113 -0.01175 0.00967 -0.00763 -0.00312 130 4YZ 0.01021 0.01910 -0.01328 -0.00455 -0.00437 131 17 H 1S -0.01118 0.06150 0.01809 -0.04581 -0.00647 132 2S -0.03434 0.50444 -0.35017 -0.33148 -0.11056 133 3PX -0.00484 0.00299 0.00318 -0.00695 -0.00119 134 3PY 0.00065 0.00107 -0.00222 -0.00598 0.00128 135 3PZ -0.00139 -0.00446 -0.00059 -0.00221 -0.00102 136 18 O 1S -0.00397 0.01309 0.00030 -0.02881 -0.02326 137 2S 0.03543 -0.03183 -0.00019 0.02935 0.04166 138 2PX -0.05169 -0.11329 0.05708 0.01323 -0.04221 139 2PY 0.01596 -0.06181 0.09415 -0.04865 -0.01918 140 2PZ 0.00726 0.02103 -0.08831 -0.15436 -0.06966 141 3S -0.08348 -0.10737 0.01838 0.42161 0.30564 142 3PX -0.00565 -0.18994 0.14285 -0.00259 -0.09577 143 3PY 0.01065 -0.13683 0.15952 -0.05977 0.02700 144 3PZ 0.02705 0.05330 -0.10876 -0.20263 -0.16381 145 4XX -0.00275 0.00236 -0.00319 -0.01774 -0.00515 146 4YY 0.01051 -0.00154 -0.00231 -0.01812 -0.00043 147 4ZZ 0.01072 0.00377 0.00518 -0.01031 -0.00783 148 4XY -0.00339 0.00174 0.00909 -0.01051 0.00288 149 4XZ 0.00025 -0.00036 -0.01097 -0.00401 -0.00308 150 4YZ 0.00011 0.00197 -0.00888 -0.00551 -0.00222 41 42 43 44 45 V V V V V Eigenvalues -- 0.04675 0.07485 0.29050 0.29680 0.30070 1 1 C 1S 0.01368 -0.01001 0.00693 -0.00343 -0.00137 2 2S -0.01860 0.00623 0.13057 -0.17911 0.00689 3 2PX -0.22722 -0.08726 -0.04110 0.12159 0.15946 4 2PY -0.12181 0.10083 0.38123 0.05783 0.13254 5 2PZ -0.09283 0.06898 -0.21953 0.44452 0.05594 6 3S -0.25901 0.29465 -0.52449 0.70353 -0.01653 7 3PX -0.71477 -0.25510 0.05581 -0.17185 -0.32253 8 3PY -0.34332 0.30152 -0.57581 -0.07104 -0.14720 9 3PZ -0.22489 0.05889 0.46017 -0.81443 -0.06892 10 4XX 0.00918 0.00085 0.04740 0.01325 0.01367 11 4YY -0.00451 0.00305 -0.04619 -0.04473 -0.02189 12 4ZZ -0.00078 -0.00330 0.02260 0.01134 0.00531 13 4XY 0.00787 -0.00223 -0.01247 0.01207 0.00724 14 4XZ 0.00884 -0.00147 -0.01770 0.01033 0.04972 15 4YZ 0.00299 -0.00471 0.02398 0.02888 0.00706 16 2 H 1S 0.08838 -0.00463 0.05332 0.17858 0.17430 17 2S 1.21703 -0.04653 0.02469 -0.11070 -0.00653 18 3PX 0.00584 -0.00225 0.00753 -0.01043 -0.00818 19 3PY 0.00034 0.00135 -0.01401 -0.00909 -0.00667 20 3PZ 0.00380 0.00033 -0.00294 0.00084 0.00391 21 3 H 1S -0.02664 -0.02820 0.14465 0.03775 -0.08541 22 2S -0.35509 -0.63680 -0.00630 -0.06961 -0.04187 23 3PX -0.00277 0.00141 -0.00503 -0.00263 -0.00648 24 3PY -0.00329 -0.00074 -0.01431 -0.01315 -0.00485 25 3PZ -0.00414 -0.00376 -0.00226 0.00486 -0.00981 26 4 H 1S -0.02612 0.01181 -0.26747 -0.13182 -0.08607 27 2S -0.41168 0.28977 0.14240 -0.05649 0.05615 28 3PX -0.00893 0.00078 0.00392 -0.00822 -0.00877 29 3PY 0.00218 -0.00134 -0.01511 -0.00018 -0.00519 30 3PZ -0.00330 0.00368 -0.00632 -0.00668 -0.00031 31 5 C 1S -0.00276 -0.00124 0.00415 0.00166 0.00010 32 2S 0.00393 -0.01944 0.06888 0.22838 0.02956 33 2PX 0.20382 -0.01839 -0.08892 -0.12448 0.32104 34 2PY 0.01816 0.03119 -0.13664 -0.52886 -0.01766 35 2PZ 0.12066 -0.00902 0.35606 -0.03227 0.14889 36 3S 0.05299 0.13847 -0.27318 -0.84289 -0.06228 37 3PX 0.60003 -0.13316 0.11641 0.16467 -0.57987 38 3PY 0.03512 -0.10877 0.28887 0.96976 0.06298 39 3PZ 0.39241 -0.03443 -0.55718 0.05160 -0.18796 40 4XX -0.00340 0.00419 0.05097 0.00361 0.00949 41 4YY 0.00125 -0.00318 0.01384 -0.00170 0.00523 42 4ZZ 0.00201 -0.00124 -0.05108 0.02131 -0.00969 43 4XY -0.00549 0.00433 -0.01530 -0.00571 0.05697 44 4XZ -0.00776 0.00254 -0.00139 -0.01923 0.03989 45 4YZ -0.00004 -0.00106 0.04496 -0.02222 0.01133 46 6 H 1S -0.06391 0.03918 0.09380 -0.14357 0.24996 47 2S -0.96121 0.13796 0.02437 0.11784 -0.02320 48 3PX -0.00408 -0.00137 0.00826 0.01035 -0.01402 49 3PY -0.00447 0.00093 0.00331 -0.00173 0.00148 50 3PZ 0.00034 0.00122 -0.01784 0.00639 -0.00648 51 7 H 1S 0.02773 -0.00637 -0.30702 0.04339 -0.07523 52 2S 0.43177 -0.06089 0.08956 0.07737 0.04828 53 3PX 0.00770 0.00165 0.00542 0.00816 -0.01696 54 3PY 0.00150 -0.00010 -0.00655 0.00332 0.00217 55 3PZ -0.00095 -0.00001 -0.01467 -0.00297 -0.00652 56 8 H 1S 0.03543 -0.01993 0.16199 -0.01157 -0.19130 57 2S 0.46648 -0.14423 -0.05196 0.05655 -0.03258 58 3PX 0.00031 -0.00266 -0.00228 -0.00018 -0.01470 59 3PY 0.00325 -0.00244 -0.00117 -0.00732 -0.00602 60 3PZ 0.00433 -0.00315 -0.01735 0.00881 -0.00755 61 9 C 1S -0.00614 0.01987 -0.00121 -0.00031 0.00081 62 2S -0.00129 0.01492 -0.05681 -0.01514 -0.21803 63 2PX -0.05344 0.23585 -0.09968 -0.01242 -0.21135 64 2PY 0.23610 -0.07479 -0.11040 0.25336 -0.38600 65 2PZ -0.17046 -0.12284 -0.08209 -0.25982 -0.34666 66 3S 0.16565 -0.61935 0.14658 0.05687 0.86039 67 3PX -0.10292 0.25137 0.25668 0.04016 0.41211 68 3PY 0.68178 -0.20124 0.13811 -0.38530 0.68626 69 3PZ -0.43084 -0.41362 0.05198 0.41035 0.66046 70 4XX -0.00190 -0.00798 0.01540 -0.00062 -0.03523 71 4YY 0.00745 0.01253 -0.00185 -0.06505 0.02045 72 4ZZ -0.00809 0.00159 -0.02451 0.06417 0.00259 73 4XY 0.00155 0.00467 -0.00295 -0.01318 0.02119 74 4XZ 0.00126 0.00113 -0.00914 0.01036 0.03144 75 4YZ 0.00094 0.00389 -0.02066 -0.01744 -0.00929 76 10 H 1S -0.05187 -0.00632 -0.02473 0.25904 0.09294 77 2S -0.91116 -0.27130 -0.05949 -0.06050 -0.07009 78 3PX -0.00032 0.00341 0.00359 -0.00319 -0.01519 79 3PY 0.00252 -0.00177 0.00619 -0.01509 0.00697 80 3PZ 0.00608 0.00177 0.00513 0.00744 0.00783 81 11 H 1S 0.05289 0.04295 0.04040 -0.24277 0.16100 82 2S 0.95434 -0.00395 -0.03961 0.05790 -0.08659 83 3PX -0.00242 -0.00243 0.00062 0.00246 -0.01137 84 3PY -0.00542 0.00019 0.00482 -0.00828 0.01341 85 3PZ -0.00286 -0.00221 0.00363 0.01432 0.00508 86 12 H 1S -0.01712 -0.00632 0.04684 -0.00161 -0.16530 87 2S -0.27456 0.94842 0.05718 -0.00608 -0.09527 88 3PX 0.00155 -0.00468 -0.00604 -0.00111 -0.00626 89 3PY 0.00472 0.00535 -0.00239 -0.01438 0.00381 90 3PZ -0.00490 0.00275 -0.00533 0.01206 -0.00108 91 13 C 1S 0.01002 -0.07081 -0.00728 -0.00152 0.01207 92 2S -0.01694 0.13667 -0.20486 0.00173 0.15806 93 2PX -0.03041 0.20264 0.26851 0.04324 -0.27496 94 2PY -0.17266 0.06908 -0.29000 0.04479 0.19167 95 2PZ 0.10476 0.29978 -0.25428 -0.04669 0.09846 96 3S -0.13595 0.89803 0.94343 0.06623 -0.74387 97 3PX -0.04675 0.81642 -0.57988 -0.05291 0.66482 98 3PY -0.40532 0.26250 0.66117 -0.11517 -0.42124 99 3PZ 0.21069 1.00638 0.66593 0.20546 -0.35129 100 4XX 0.00336 -0.01690 0.01957 0.00510 0.01612 101 4YY -0.00664 0.01198 -0.00775 -0.03132 -0.01035 102 4ZZ 0.00322 0.00960 -0.02279 0.02845 0.01512 103 4XY 0.00264 -0.01015 -0.00013 0.02631 0.00879 104 4XZ 0.00083 -0.02247 0.00733 -0.02408 0.00933 105 4YZ 0.00374 -0.01949 -0.02996 -0.00673 0.00251 106 14 H 1S -0.02661 0.01863 0.07841 -0.08894 -0.07012 107 2S -0.55957 -0.36190 -0.05447 -0.06103 0.10626 108 3PX -0.00354 0.00945 0.00345 -0.01200 -0.00346 109 3PY 0.00406 0.00309 0.00981 0.00177 -0.00548 110 3PZ -0.00303 0.01480 0.00808 0.00902 0.00103 111 15 H 1S 0.01776 0.05298 0.04497 0.10753 0.00813 112 2S 0.54186 0.65672 -0.00496 0.06800 0.01739 113 3PX 0.00160 0.01111 -0.00101 0.01217 -0.00152 114 3PY -0.00179 0.01110 0.01013 -0.00584 -0.00371 115 3PZ -0.00437 -0.00127 0.00921 -0.00197 -0.00299 116 16 N 1S -0.00129 0.01277 0.00469 0.00186 -0.00990 117 2S 0.00280 -0.02673 0.04736 -0.01002 0.04463 118 2PX 0.02403 -0.08574 0.10308 0.00136 -0.15305 119 2PY -0.00085 -0.01215 -0.04554 -0.13269 -0.04462 120 2PZ -0.03010 -0.00555 -0.06644 0.07682 -0.06794 121 3S 0.00318 -0.10881 -0.29547 0.02546 -0.02237 122 3PX 0.08676 -0.29883 -0.48974 0.00980 0.92807 123 3PY -0.02166 -0.13500 0.30527 0.63426 0.03339 124 3PZ -0.03221 -0.15935 0.49730 -0.41880 0.07669 125 4XX -0.00032 0.02032 -0.07930 -0.01294 -0.00381 126 4YY -0.00124 -0.00990 0.04167 0.10704 0.01179 127 4ZZ 0.00085 -0.00496 0.06006 -0.09478 -0.00775 128 4XY -0.00114 -0.00392 0.01728 -0.00281 -0.06658 129 4XZ -0.00200 0.00766 0.01376 0.00411 -0.07436 130 4YZ -0.00294 0.00361 -0.04884 0.00732 -0.01276 131 17 H 1S 0.02127 -0.04870 0.00185 -0.00771 0.03744 132 2S -0.04278 -0.76190 -0.06596 -0.01021 0.08130 133 3PX 0.00106 0.00414 -0.01394 0.00220 0.00959 134 3PY -0.00287 -0.00009 0.00533 0.00144 0.00273 135 3PZ -0.00450 0.00546 0.00117 0.00328 -0.00538 136 18 O 1S -0.00533 0.04800 0.00278 0.00160 -0.00020 137 2S 0.00472 -0.05794 0.08532 0.01479 0.05881 138 2PX -0.03256 0.30601 -0.01107 0.00425 -0.11153 139 2PY 0.02439 0.21536 0.00018 0.01292 0.05638 140 2PZ -0.06203 0.06181 -0.02264 -0.00211 0.05896 141 3S 0.10878 -0.74230 -0.33857 -0.05162 -0.09456 142 3PX -0.05095 0.67805 0.21189 0.03482 -0.07777 143 3PY 0.04541 0.43964 -0.04825 0.03823 0.01637 144 3PZ -0.09018 0.13179 -0.02028 -0.02606 0.04134 145 4XX -0.00394 0.01675 -0.01574 0.00502 0.03111 146 4YY -0.00538 0.02352 0.04266 0.00408 0.01041 147 4ZZ 0.00348 0.01381 0.03981 0.00934 0.01254 148 4XY 0.00579 0.00691 0.00709 0.00505 0.00269 149 4XZ -0.00699 -0.00489 0.00712 0.00024 -0.01041 150 4YZ -0.00356 -0.00364 -0.00280 -0.00144 -0.01133 46 47 48 49 50 V V V V V Eigenvalues -- 0.31335 0.33229 0.37271 0.42204 0.43048 1 1 C 1S -0.00082 0.00586 -0.02561 0.00191 -0.01037 2 2S -0.08647 -0.11489 0.17465 0.01724 0.04207 3 2PX -0.42634 -0.03267 0.05576 -0.23772 -0.09500 4 2PY 0.01090 0.00482 0.15886 0.13091 -0.25452 5 2PZ 0.16633 0.27849 -0.47993 0.11209 -0.32002 6 3S 0.22397 0.41080 -0.35022 -0.18012 0.36411 7 3PX 0.63331 0.06830 -0.11513 0.71154 0.25504 8 3PY 0.00833 0.04784 -0.23123 -0.30380 0.67160 9 3PZ -0.35955 -0.45754 0.71755 -0.17548 0.81052 10 4XX 0.00427 0.01183 0.00742 0.00776 -0.04344 11 4YY -0.00711 -0.00970 -0.00491 0.00622 0.00822 12 4ZZ -0.01245 0.00129 -0.02528 -0.01492 0.04660 13 4XY -0.04722 -0.00061 0.00395 -0.03036 -0.00441 14 4XZ -0.03845 -0.01569 -0.00312 -0.00086 0.01309 15 4YZ 0.00992 -0.02434 0.00918 -0.00509 0.00739 16 2 H 1S -0.16483 0.00329 -0.05538 -0.07271 -0.17791 17 2S 0.03697 -0.07102 0.03999 -0.18751 -0.46355 18 3PX 0.01939 0.00212 0.00039 0.01561 0.00126 19 3PY -0.00775 -0.00715 0.00037 -0.00669 0.01048 20 3PZ 0.00619 -0.00612 -0.00895 -0.00965 0.02598 21 3 H 1S 0.26970 0.06209 -0.04350 0.15278 -0.21608 22 2S -0.06914 -0.06575 -0.00235 0.37261 -0.23527 23 3PX 0.01871 -0.00007 -0.00333 0.01760 0.01009 24 3PY -0.00024 -0.00773 -0.00241 -0.00479 0.01531 25 3PZ -0.00638 -0.00104 0.00206 -0.00831 0.00463 26 4 H 1S -0.01647 -0.01394 -0.07980 0.02585 -0.03526 27 2S 0.02942 -0.00691 0.03368 -0.06276 0.15618 28 3PX 0.02186 0.00149 -0.00315 0.01269 0.00534 29 3PY -0.00011 -0.00140 -0.00268 -0.01213 0.02724 30 3PZ -0.00073 0.00881 -0.00117 0.00582 -0.00731 31 5 C 1S 0.00016 0.00852 -0.02548 -0.00036 -0.00779 32 2S 0.10612 -0.11769 0.14952 0.00578 0.03246 33 2PX 0.32403 -0.07867 -0.00364 -0.26656 -0.05546 34 2PY -0.24284 0.25019 -0.45971 0.04751 -0.25804 35 2PZ -0.02844 0.02856 0.09923 0.09376 -0.36712 36 3S -0.26441 0.35931 -0.27160 -0.14545 0.29673 37 3PX -0.46612 0.08243 -0.02939 0.76030 0.13800 38 3PY 0.46901 -0.44266 0.65878 -0.03745 0.64205 39 3PZ 0.06751 0.00757 -0.15613 -0.23411 0.95493 40 4XX -0.00987 0.01206 0.00915 0.01136 -0.03527 41 4YY 0.01145 0.00855 -0.02826 -0.01241 0.03445 42 4ZZ 0.01672 -0.01580 -0.00642 -0.00890 0.01199 43 4XY 0.00552 -0.01434 -0.00567 0.01478 0.00866 44 4XZ 0.03811 -0.00562 0.00127 -0.02052 -0.01115 45 4YZ -0.01272 -0.02131 0.00730 -0.00364 0.02426 46 6 H 1S 0.07401 -0.00753 -0.05470 -0.05718 -0.15606 47 2S -0.03585 -0.00217 0.04304 -0.22675 -0.44698 48 3PX -0.01327 0.00486 0.00180 0.01781 0.00123 49 3PY -0.01028 -0.00158 -0.00673 -0.00267 0.02362 50 3PZ 0.00525 -0.00609 -0.00207 -0.00443 0.01895 51 7 H 1S 0.03580 -0.00491 -0.09040 -0.00790 -0.02196 52 2S 0.00485 0.01162 0.02431 -0.08266 0.25695 53 3PX -0.01627 0.00494 -0.00067 0.01146 0.00470 54 3PY 0.00221 0.00759 -0.00049 0.00420 -0.01723 55 3PZ -0.00023 0.00011 -0.00395 -0.00682 0.03000 56 8 H 1S -0.20501 0.07490 -0.01651 0.11211 -0.17957 57 2S 0.03734 -0.08326 -0.01306 0.38403 -0.28226 58 3PX -0.01643 0.00148 -0.00163 0.01800 0.00328 59 3PY 0.00976 -0.00163 0.00125 -0.00877 0.00560 60 3PZ 0.00070 -0.00658 -0.00326 -0.00682 0.01847 61 9 C 1S -0.00161 -0.00493 -0.02523 0.01715 0.01440 62 2S 0.05610 0.09546 0.13536 -0.12382 -0.03896 63 2PX 0.07271 0.33685 0.40263 -0.46173 -0.19161 64 2PY -0.13049 -0.02316 0.17022 0.04433 -0.13816 65 2PZ 0.26042 -0.05859 0.20963 0.08284 -0.22530 66 3S -0.20864 -0.40516 -0.14224 0.00609 -0.62652 67 3PX -0.11022 -0.58770 -0.58494 1.26969 0.50022 68 3PY 0.16451 -0.00572 -0.20498 -0.11159 0.36918 69 3PZ -0.43818 0.03003 -0.26024 -0.21520 0.57795 70 4XX 0.00680 -0.05148 -0.00970 -0.00270 -0.02000 71 4YY 0.01848 0.02384 -0.00221 0.00027 0.00716 72 4ZZ -0.02424 0.02061 -0.00736 0.00739 -0.00367 73 4XY -0.02743 0.01868 -0.00083 -0.01286 -0.03038 74 4XZ 0.01160 0.01671 -0.00462 -0.01360 -0.04300 75 4YZ 0.00302 -0.02705 -0.01182 0.02599 -0.02360 76 10 H 1S -0.13604 0.10520 -0.05602 0.06227 0.20220 77 2S 0.02704 -0.01694 0.01426 -0.05836 0.36536 78 3PX -0.00777 -0.01054 -0.00136 0.00546 0.00717 79 3PY 0.00556 0.01439 0.00435 -0.00781 0.00372 80 3PZ -0.01409 0.00701 0.00099 -0.02297 0.00265 81 11 H 1S 0.07789 0.08269 -0.05530 0.07343 0.20133 82 2S -0.00885 0.00680 0.02182 0.00052 0.31183 83 3PX 0.01352 -0.01388 -0.00249 0.00384 0.00226 84 3PY 0.01096 0.00247 -0.00002 -0.01767 -0.00420 85 3PZ -0.00250 0.01667 0.00378 -0.01147 0.00502 86 12 H 1S 0.03338 -0.23997 -0.08606 0.26143 0.21511 87 2S 0.04346 0.11346 -0.02602 0.56587 0.12362 88 3PX 0.00042 -0.00426 -0.00512 0.01985 -0.00688 89 3PY 0.01229 0.00498 -0.00091 -0.00455 0.00834 90 3PZ -0.01109 0.00905 -0.00015 -0.00642 0.01050 91 13 C 1S -0.00155 0.03893 -0.01200 -0.01986 -0.00296 92 2S -0.04421 -0.29410 0.05598 -0.15923 -0.04589 93 2PX 0.04954 -0.57033 -0.47205 -0.42162 -0.10145 94 2PY 0.16414 -0.35004 0.12619 0.02381 -0.23081 95 2PZ -0.24654 -0.36349 0.13792 0.03193 -0.20933 96 3S 0.20256 0.09166 -0.29763 0.76769 0.26140 97 3PX -0.12326 0.72703 0.75749 1.02240 0.51261 98 3PY -0.16595 0.48339 -0.33260 -0.30475 0.91799 99 3PZ 0.39604 0.47563 -0.37808 -0.24442 0.94397 100 4XX 0.00160 0.00848 -0.02802 0.05292 0.03466 101 4YY -0.06621 -0.00463 -0.00035 -0.03110 -0.01005 102 4ZZ 0.06737 0.00519 -0.00878 -0.04157 -0.00793 103 4XY 0.01582 0.01726 0.01925 0.00409 0.01477 104 4XZ -0.00741 0.02202 0.02125 -0.01130 0.02354 105 4YZ -0.00801 0.00257 0.01515 0.03896 -0.03850 106 14 H 1S -0.20507 0.09867 -0.03782 -0.27503 0.08246 107 2S 0.07977 0.12148 -0.01903 -0.33913 0.35047 108 3PX -0.00041 -0.00730 -0.00263 -0.00592 0.00425 109 3PY -0.00106 0.01055 -0.00072 0.01545 0.01624 110 3PZ 0.01943 0.00280 -0.00852 -0.01174 0.01527 111 15 H 1S 0.23954 0.10498 -0.07296 -0.30417 0.07227 112 2S -0.12045 0.10161 -0.00926 -0.20286 0.31785 113 3PX -0.00012 -0.00642 -0.00189 -0.00567 0.00107 114 3PY -0.01537 0.00214 -0.00648 -0.01782 0.01781 115 3PZ 0.00365 0.00598 -0.00105 0.01185 0.01320 116 16 N 1S 0.00371 -0.00572 0.02938 -0.00213 0.00506 117 2S -0.02639 0.08672 -0.53719 -0.00102 0.01074 118 2PX 0.04820 0.09403 -0.03975 -0.18533 0.07448 119 2PY 0.00028 0.10923 -0.01478 -0.04674 -0.01237 120 2PZ 0.01956 0.13430 -0.03060 -0.04680 0.01509 121 3S 0.08491 -0.28216 2.14363 -0.04242 -0.09117 122 3PX -0.21799 -0.21957 0.24550 -0.03867 -0.39848 123 3PY 0.13715 -0.38670 -0.03126 0.25924 -0.25903 124 3PZ -0.14009 -0.46823 0.04321 0.27752 -0.38078 125 4XX -0.00749 0.04763 -0.05420 0.01194 -0.08028 126 4YY 0.05032 -0.01873 -0.04347 -0.00448 0.04715 127 4ZZ -0.04509 -0.00905 -0.03466 -0.01525 0.04333 128 4XY 0.00840 0.01027 0.00836 -0.05800 -0.02517 129 4XZ 0.02848 0.02082 0.00969 -0.05565 -0.03995 130 4YZ 0.01221 0.04479 -0.00167 0.01362 -0.04718 131 17 H 1S 0.15837 0.02481 -0.02722 -0.12863 0.07306 132 2S 0.01120 -0.16241 -0.01860 -0.15818 -0.18985 133 3PX 0.01380 -0.03002 -0.00577 -0.03410 -0.01083 134 3PY 0.00524 -0.00851 -0.01104 -0.02936 0.01817 135 3PZ -0.00409 -0.02295 -0.00398 0.00046 -0.02190 136 18 O 1S 0.01216 -0.02140 -0.00892 0.00269 0.01722 137 2S -0.06460 0.14561 0.04662 -0.13770 0.13169 138 2PX -0.05814 -0.15179 -0.05314 0.03182 -0.13935 139 2PY 0.04929 -0.08045 0.03388 0.09812 0.05871 140 2PZ -0.08680 -0.14405 0.01062 -0.07425 0.06766 141 3S -0.05452 -0.43675 -0.06612 -0.11383 -0.86305 142 3PX 0.03092 -0.00530 -0.09549 0.04941 0.38042 143 3PY -0.01824 -0.01396 0.03384 0.13662 -0.00589 144 3PZ 0.00861 0.01657 0.04534 0.16579 0.02810 145 4XX -0.02117 -0.04143 0.01890 -0.06881 -0.00180 146 4YY -0.02113 0.03632 -0.00534 -0.05216 0.07928 147 4ZZ 0.00653 0.03068 -0.00652 -0.03771 0.06737 148 4XY 0.02608 -0.05550 -0.02644 -0.06850 -0.00213 149 4XZ -0.02804 -0.05628 -0.01383 -0.02981 -0.02598 150 4YZ -0.02017 -0.02838 -0.00882 0.01204 -0.02915 51 52 53 54 55 V V V V V Eigenvalues -- 0.46487 0.53804 0.54803 0.56261 0.58423 1 1 C 1S 0.02110 -0.01004 -0.03237 -0.01092 0.01513 2 2S -0.01890 -0.00536 0.09160 -0.03019 -0.05622 3 2PX 0.03030 0.04382 -0.19309 0.10479 -0.48234 4 2PY -0.34469 -0.15211 -0.00930 0.13440 0.07448 5 2PZ 0.20628 -0.07383 -0.08804 0.00926 -0.01595 6 3S -0.54913 0.05102 -0.70599 0.03413 0.38852 7 3PX -0.06358 -0.18408 0.52884 -0.33045 1.40064 8 3PY 0.97015 0.41323 -0.07741 -0.49157 -0.17102 9 3PZ -0.57761 0.33458 0.71068 0.09675 -0.30348 10 4XX 0.00249 0.00113 0.00456 -0.02043 -0.00165 11 4YY 0.03296 -0.02640 -0.01149 0.04148 0.00480 12 4ZZ -0.02658 0.00420 -0.08985 -0.05063 0.04110 13 4XY 0.00873 -0.01383 -0.00309 0.01476 -0.01391 14 4XZ 0.00500 -0.06986 0.04510 -0.03286 0.05840 15 4YZ 0.03589 0.03561 0.03854 -0.05604 -0.02254 16 2 H 1S 0.18076 -0.25755 0.00062 -0.20940 0.06341 17 2S 0.11861 0.03615 -0.37579 0.32124 -0.64133 18 3PX 0.00523 0.00079 0.00364 -0.00599 0.03810 19 3PY 0.02058 0.01268 0.00121 0.00398 0.00055 20 3PZ 0.00824 -0.03580 0.01218 -0.05232 0.03721 21 3 H 1S 0.13713 0.20718 -0.12850 -0.14561 0.04178 22 2S 0.05291 -0.46780 0.24764 -0.00407 0.76489 23 3PX -0.01225 -0.00384 0.02100 -0.00279 0.02810 24 3PY 0.01735 -0.00653 -0.00129 -0.00545 -0.00343 25 3PZ 0.01139 0.05356 -0.03291 -0.01893 -0.02616 26 4 H 1S 0.30400 -0.13347 -0.12196 0.19231 0.06985 27 2S 0.59199 0.25450 0.07190 -0.48539 -0.12075 28 3PX -0.00154 0.00142 0.01011 -0.00848 0.01999 29 3PY 0.01226 0.02302 0.01765 -0.01778 -0.01468 30 3PZ -0.00961 -0.02203 -0.02182 0.05236 0.01309 31 5 C 1S -0.02491 0.00574 0.01577 -0.03336 -0.01214 32 2S -0.00292 -0.03972 -0.06967 0.05948 0.05939 33 2PX -0.09680 0.10920 -0.27859 0.02560 -0.41236 34 2PY -0.27603 0.02556 0.03788 -0.03750 -0.00365 35 2PZ 0.24946 0.02514 0.14051 0.08437 -0.10737 36 3S 0.68700 0.37414 0.40290 -0.57157 -0.34038 37 3PX 0.23469 -0.30906 0.82605 -0.06769 1.24746 38 3PY 0.78023 -0.20591 -0.40366 0.64566 0.16217 39 3PZ -0.72427 -0.04862 -0.41813 -0.29705 0.33578 40 4XX -0.00893 -0.00077 -0.01586 -0.01595 0.01607 41 4YY 0.03850 0.04484 0.03566 -0.09841 -0.03237 42 4ZZ -0.04480 -0.01754 0.02351 0.01800 -0.01924 43 4XY 0.00391 -0.07319 0.04343 -0.02168 0.05380 44 4XZ -0.00335 -0.02197 -0.01131 -0.01377 -0.00948 45 4YZ -0.02267 -0.01417 -0.06238 -0.03373 0.04083 46 6 H 1S -0.21685 -0.24369 -0.02476 -0.27467 0.03573 47 2S -0.20713 0.29034 -0.17399 0.20094 -0.72223 48 3PX -0.00353 -0.00309 0.02110 -0.01225 0.02744 49 3PY -0.00164 -0.04638 0.00815 -0.04594 0.03188 50 3PZ -0.01716 -0.00246 -0.00074 -0.00837 0.00530 51 7 H 1S -0.32214 -0.02291 0.25461 0.04389 -0.12942 52 2S -0.56927 -0.01247 -0.41180 -0.28586 0.30614 53 3PX 0.00333 -0.00155 0.01588 0.00082 0.02124 54 3PY 0.01061 0.01228 0.05561 0.01827 -0.02555 55 3PZ -0.00474 -0.00147 -0.02153 0.00456 0.01462 56 8 H 1S -0.17482 0.24015 -0.06843 -0.11770 0.05948 57 2S -0.07991 -0.33347 0.60613 -0.02688 0.53413 58 3PX 0.01571 -0.00799 0.01472 0.01105 0.03064 59 3PY -0.00857 0.05038 -0.04257 -0.02072 -0.02086 60 3PZ -0.01868 -0.00497 -0.00238 -0.00247 -0.00070 61 9 C 1S 0.00066 0.02478 0.00575 0.02250 0.00387 62 2S -0.00417 -0.07105 0.02590 -0.08575 0.08707 63 2PX 0.02679 0.14980 0.02099 -0.10064 0.29104 64 2PY -0.35366 -0.18701 -0.17901 0.07760 -0.15012 65 2PZ 0.21969 -0.26142 0.08063 0.02316 -0.36653 66 3S -0.01219 0.46963 -0.16277 0.58575 -0.41549 67 3PX -0.07879 -0.23521 -0.03348 0.61658 -0.96951 68 3PY 0.97443 0.72778 0.56714 -0.08355 0.48031 69 3PZ -0.61296 0.94889 -0.22682 0.13521 1.17393 70 4XX 0.00255 0.09870 -0.03789 -0.01713 0.02161 71 4YY 0.00043 -0.02613 -0.02650 0.06865 0.03883 72 4ZZ -0.00370 -0.00689 0.07310 0.01296 -0.05733 73 4XY -0.03280 0.01538 -0.02357 0.06075 0.00887 74 4XZ 0.02544 0.02904 0.03770 0.05166 -0.02335 75 4YZ -0.00440 -0.02671 -0.02738 0.02590 -0.05675 76 10 H 1S -0.07200 0.10287 0.34503 0.05129 0.00037 77 2S -0.41298 0.33085 -0.40914 -0.00044 0.76168 78 3PX -0.01026 -0.00984 -0.04636 -0.01128 0.01226 79 3PY 0.01467 0.01479 -0.00621 0.00229 0.03289 80 3PZ -0.02332 0.01069 -0.03630 -0.01331 0.04665 81 11 H 1S 0.09191 -0.04088 -0.03569 0.29946 0.25711 82 2S 0.50726 0.38428 0.41095 -0.35380 0.12192 83 3PX 0.01092 0.00895 0.02446 -0.03843 -0.01966 84 3PY 0.03112 0.01328 0.02310 -0.03550 0.00500 85 3PZ -0.00589 0.02774 0.01859 -0.02084 0.02310 86 12 H 1S -0.00207 0.16483 -0.15217 -0.16734 -0.05826 87 2S -0.07594 -0.59957 0.12177 0.40394 -0.70192 88 3PX -0.00630 -0.07027 0.01212 0.02358 -0.04942 89 3PY 0.01625 -0.01207 0.01552 0.01026 0.00349 90 3PZ -0.01194 -0.01317 0.00859 0.01070 0.00465 91 13 C 1S 0.00132 -0.00408 0.01674 0.02598 0.00852 92 2S 0.00049 0.05068 -0.01899 -0.23835 0.19904 93 2PX -0.00216 0.04552 0.02332 0.02005 0.10390 94 2PY -0.27112 0.01003 -0.02249 0.07342 0.27546 95 2PZ 0.23710 -0.00954 0.19378 -0.11237 0.13815 96 3S -0.09970 -0.95842 0.24205 0.55189 -0.63825 97 3PX -0.02960 0.04135 -0.39789 -0.39646 -0.58176 98 3PY 0.72046 -0.49061 0.08750 -0.27391 -1.11626 99 3PZ -0.69374 -0.48052 -0.55403 0.29109 -0.78968 100 4XX -0.00972 -0.09471 0.00529 -0.00704 -0.05461 101 4YY 0.01301 -0.00913 -0.04972 0.04708 0.04051 102 4ZZ -0.01475 0.02528 0.08867 0.00788 0.01397 103 4XY 0.00966 0.04762 -0.02246 -0.02724 -0.05505 104 4XZ -0.01784 0.02665 -0.05664 0.01095 -0.01821 105 4YZ -0.00476 -0.00418 0.01364 0.01482 0.04485 106 14 H 1S 0.09893 -0.03383 -0.17884 0.26102 0.01944 107 2S 0.41561 -0.06849 0.25969 -0.38845 -0.43828 108 3PX -0.00394 -0.02437 -0.02106 0.02953 0.01983 109 3PY 0.02058 0.00506 0.00966 -0.04182 -0.03003 110 3PZ -0.01195 -0.00168 0.00394 -0.01555 -0.02702 111 15 H 1S -0.06744 0.11685 0.29761 0.14877 -0.11744 112 2S -0.39288 -0.13215 -0.55964 0.05535 -0.08825 113 3PX 0.00661 0.00234 0.04177 -0.01181 -0.01534 114 3PY 0.01677 -0.01299 -0.02217 -0.00986 -0.02114 115 3PZ -0.02094 -0.00463 -0.04665 -0.01154 -0.00251 116 16 N 1S 0.00030 -0.00411 -0.00119 0.00108 -0.00636 117 2S -0.00477 0.02064 -0.01394 -0.01027 -0.01337 118 2PX -0.01326 -0.66290 0.22808 -0.10826 0.04478 119 2PY -0.06747 0.22492 0.26291 -0.64504 -0.19178 120 2PZ 0.06234 -0.10335 -0.60528 -0.32532 0.25439 121 3S 0.00217 -0.06551 0.12488 -0.04377 0.27427 122 3PX 0.02170 1.62810 -0.58599 0.28591 -0.10606 123 3PY -0.35679 -0.59895 -0.69203 1.54068 0.43751 124 3PZ 0.22175 0.11566 1.40127 0.72183 -0.79273 125 4XX -0.00366 -0.02765 0.03155 0.03115 0.01733 126 4YY 0.07243 0.02078 0.01564 -0.03683 -0.03243 127 4ZZ -0.07115 -0.00031 -0.04544 0.00507 0.01187 128 4XY 0.00593 0.03961 -0.01653 0.01246 -0.01674 129 4XZ -0.00134 0.04644 -0.01886 0.02281 -0.01672 130 4YZ 0.01096 -0.01350 0.01204 0.01960 -0.01486 131 17 H 1S -0.13489 -0.09863 0.01869 0.06686 0.12193 132 2S 0.04391 0.12798 0.00832 -0.02686 0.13643 133 3PX -0.01717 0.01042 0.00301 0.00738 0.03548 134 3PY -0.01036 -0.02094 0.01159 -0.00451 0.01235 135 3PZ -0.00337 0.01409 0.00154 0.00059 0.01039 136 18 O 1S -0.00890 -0.01118 -0.00626 -0.00249 -0.01185 137 2S 0.07133 -0.13328 0.06316 -0.10865 -0.00085 138 2PX 0.07174 0.15020 0.10379 0.08289 0.12877 139 2PY -0.04791 -0.11851 -0.09720 -0.16152 -0.09474 140 2PZ 0.05617 -0.13964 0.02896 -0.20459 0.04898 141 3S 0.00944 0.58344 0.16411 0.23455 0.72080 142 3PX -0.06271 -0.28240 -0.19772 -0.08390 -0.50572 143 3PY -0.05598 0.07062 0.01522 0.10877 -0.00381 144 3PZ 0.00816 0.01177 -0.04504 0.08936 -0.14431 145 4XX 0.02344 0.00485 0.04049 -0.02648 0.06413 146 4YY 0.00885 -0.07227 0.02579 -0.03475 -0.00928 147 4ZZ 0.01674 -0.06533 0.00425 -0.04989 -0.01949 148 4XY -0.01366 -0.02258 0.02209 -0.02060 0.04545 149 4XZ 0.01564 -0.00728 -0.00329 -0.02468 0.01473 150 4YZ 0.01938 0.02362 -0.00102 -0.01271 -0.00289 56 57 58 59 60 V V V V V Eigenvalues -- 0.59623 0.62393 0.64453 0.66460 0.66786 1 1 C 1S -0.00314 -0.00608 0.01250 -0.00674 -0.04244 2 2S 0.07607 0.03592 -0.08707 0.11971 -0.09731 3 2PX -0.00118 0.24105 0.35734 0.21268 -0.03082 4 2PY -0.03673 0.51629 -0.14527 -0.25121 -0.10049 5 2PZ 0.01946 0.15288 -0.05670 -0.04279 0.11702 6 3S -0.22942 0.02863 0.05841 0.05451 0.42383 7 3PX 0.05853 -0.69284 -1.30501 -0.58892 0.03133 8 3PY 0.17372 -1.61945 0.34184 0.84208 0.10642 9 3PZ 0.17562 -0.45322 0.09717 -0.02587 0.12489 10 4XX 0.00595 -0.00264 0.07740 -0.00470 -0.02831 11 4YY -0.00323 0.02456 -0.05844 -0.03408 -0.06654 12 4ZZ -0.00254 -0.02387 -0.00872 0.05727 0.00669 13 4XY -0.04389 0.01261 0.01266 0.04014 0.01412 14 4XZ -0.01431 -0.02586 -0.06837 -0.00031 0.00741 15 4YZ 0.01483 -0.08222 0.03178 0.01941 -0.01366 16 2 H 1S -0.10773 -0.04669 0.17048 0.08583 -0.24464 17 2S 0.00369 0.85950 0.44744 -0.02723 -0.13116 18 3PX -0.00286 -0.02653 -0.00118 -0.02036 -0.01369 19 3PY -0.01587 -0.02656 -0.00177 0.01807 -0.01129 20 3PZ 0.00119 -0.04155 -0.02603 0.00981 -0.01203 21 3 H 1S 0.04192 -0.04973 0.20708 -0.16272 -0.33567 22 2S -0.17528 0.22547 -1.06031 -0.34484 0.01263 23 3PX 0.00424 -0.00496 -0.05494 -0.01758 0.01880 24 3PY 0.01174 -0.02828 -0.00782 -0.00680 -0.01781 25 3PZ -0.00794 -0.01648 0.02966 0.02138 -0.01161 26 4 H 1S -0.09189 -0.03398 -0.15435 -0.08602 -0.37041 27 2S 0.22514 -1.03742 0.41034 0.60973 0.15431 28 3PX 0.02048 -0.01279 -0.02345 -0.01982 -0.00539 29 3PY 0.01235 -0.04788 0.01331 0.03210 0.03649 30 3PZ -0.00908 0.03289 -0.00895 -0.00603 -0.00117 31 5 C 1S -0.01697 -0.00024 0.00927 0.00451 -0.03981 32 2S 0.13153 0.01884 -0.04216 0.14212 -0.10860 33 2PX -0.01228 -0.12571 -0.42573 -0.12551 -0.08324 34 2PY 0.04045 -0.03693 -0.04067 0.06424 0.14184 35 2PZ 0.02193 -0.58334 0.02453 0.28553 -0.00886 36 3S 0.02090 -0.02902 0.11547 -0.41974 0.38666 37 3PX 0.31377 0.45379 1.25259 0.70500 0.16620 38 3PY -0.10633 0.15754 -0.04448 -0.08273 0.07907 39 3PZ -0.04239 1.85200 -0.04623 -0.67870 -0.04120 40 4XX -0.04254 0.00064 -0.03093 -0.00459 -0.05216 41 4YY 0.03140 0.01751 0.00383 -0.00252 0.00149 42 4ZZ 0.00436 -0.01498 0.04376 0.02471 -0.03676 43 4XY 0.03999 0.00911 0.06939 0.00805 0.02094 44 4XZ -0.00541 -0.03509 0.02619 -0.11471 0.02700 45 4YZ -0.03267 0.09021 -0.01679 -0.02219 -0.01333 46 6 H 1S -0.11866 -0.09121 0.08716 -0.28744 -0.23532 47 2S -0.11189 -0.75295 -0.69202 0.32121 -0.12249 48 3PX -0.01190 0.01738 0.02563 -0.00320 -0.01763 49 3PY 0.01148 0.03559 0.02162 0.00790 -0.00727 50 3PZ -0.01108 0.02353 0.02674 -0.03971 -0.00514 51 7 H 1S 0.01215 -0.04410 0.20335 0.04897 -0.26737 52 2S -0.10769 1.16960 -0.30288 -0.42167 -0.05777 53 3PX 0.00824 0.01869 0.00504 0.05736 -0.01073 54 3PY 0.01658 -0.04138 0.00759 -0.00073 -0.00241 55 3PZ 0.00875 0.05372 -0.01749 -0.02262 0.02359 56 8 H 1S -0.18859 0.08421 -0.09462 0.23949 -0.40417 57 2S 0.39305 -0.37309 0.90113 0.37162 0.24872 58 3PX 0.01810 0.00430 0.03456 0.02581 0.03009 59 3PY -0.01674 0.01384 -0.01920 -0.02089 -0.01568 60 3PZ 0.00060 0.03755 0.00064 0.02398 -0.01683 61 9 C 1S -0.00560 -0.00036 0.00260 -0.00256 -0.05081 62 2S 0.02406 -0.01360 0.01640 0.05953 -0.04017 63 2PX 0.06129 0.05910 0.00258 -0.01781 -0.05122 64 2PY -0.03021 -0.45709 -0.24347 -0.00508 -0.11729 65 2PZ -0.08398 0.27629 0.20605 -0.01611 -0.15406 66 3S -0.22097 0.05244 0.00916 -0.36287 0.40736 67 3PX -0.33920 -0.20893 0.10827 -0.14074 -0.20074 68 3PY 0.13339 1.42103 0.88930 0.01091 0.14667 69 3PZ 0.10592 -0.85505 -0.71607 -0.07249 0.21390 70 4XX -0.02410 0.01389 0.01869 -0.02092 0.00597 71 4YY 0.02035 -0.04430 -0.01336 0.06968 -0.05291 72 4ZZ -0.01607 0.02999 0.00489 -0.06308 -0.04855 73 4XY -0.01221 -0.05148 -0.04679 -0.01907 0.02479 74 4XZ 0.00225 0.03910 0.02809 0.00085 0.03013 75 4YZ -0.02437 -0.01790 0.01697 -0.01189 0.01800 76 10 H 1S 0.01536 -0.01791 -0.07437 -0.20356 -0.39100 77 2S 0.03727 -0.76703 -0.51639 0.29122 0.22098 78 3PX -0.00706 -0.02408 -0.01010 -0.00827 -0.00807 79 3PY 0.00703 0.02008 -0.00148 0.02423 -0.01396 80 3PZ 0.00994 -0.03659 -0.02896 0.01917 0.03831 81 11 H 1S 0.05986 -0.01528 0.03302 0.25612 -0.38326 82 2S 0.05558 0.95926 0.62393 -0.28279 0.17326 83 3PX -0.00275 0.02290 0.01860 0.01106 -0.00713 84 3PY 0.00593 0.05109 0.02567 -0.00662 0.03882 85 3PZ 0.01451 -0.00054 -0.01098 -0.00330 -0.00389 86 12 H 1S -0.12289 -0.00495 0.11641 -0.05069 -0.35256 87 2S -0.10254 -0.23115 -0.05774 0.06089 -0.14702 88 3PX 0.00370 -0.00997 -0.00676 0.00586 0.01511 89 3PY 0.01349 0.02041 0.02508 0.01591 -0.01205 90 3PZ -0.00058 -0.01519 -0.02183 -0.01463 -0.01495 91 13 C 1S 0.01427 -0.00165 -0.00456 0.00044 -0.03932 92 2S 0.07071 -0.01282 0.01972 0.13799 -0.07897 93 2PX 0.09466 0.05221 -0.03647 0.04771 0.08633 94 2PY 0.31536 -0.14179 0.42968 0.10507 -0.14491 95 2PZ -0.24466 0.18863 -0.47810 0.01399 -0.17367 96 3S 0.07378 0.01149 -0.17363 -0.01198 -0.03334 97 3PX -0.34658 -0.11216 0.13569 0.06458 -0.23225 98 3PY -0.72230 0.36223 -1.29981 -0.44440 -0.02272 99 3PZ 0.75773 -0.58530 1.38528 0.50445 0.04512 100 4XX 0.07331 0.00085 -0.02655 0.05220 0.00067 101 4YY 0.09785 -0.03871 0.09180 -0.10312 -0.05516 102 4ZZ -0.10858 0.03019 -0.08097 0.09499 -0.05038 103 4XY 0.08029 0.01639 -0.02441 -0.05556 -0.02684 104 4XZ -0.02784 0.00884 0.01333 0.09162 -0.01661 105 4YZ 0.02426 0.00553 0.00331 0.00302 0.04008 106 14 H 1S 0.24690 -0.11052 0.22370 -0.45533 -0.37964 107 2S -0.85498 0.39739 -1.20476 0.24443 0.21313 108 3PX -0.03405 -0.00006 0.00549 0.05220 -0.00172 109 3PY -0.04147 0.02084 -0.05542 0.01024 0.03221 110 3PZ 0.00334 -0.00161 0.00527 0.02765 -0.01828 111 15 H 1S -0.25126 0.08045 -0.20129 0.35042 -0.37483 112 2S 0.92149 -0.52265 1.36600 -0.05802 0.29432 113 3PX 0.01787 -0.00700 -0.00049 -0.05936 -0.01032 114 3PY -0.00118 -0.00152 -0.01348 -0.02702 -0.02600 115 3PZ 0.03474 -0.02421 0.06084 -0.00850 0.03155 116 16 N 1S 0.00081 0.00068 -0.00157 0.00085 0.01552 117 2S -0.03822 -0.01644 0.04457 -0.00483 -0.32661 118 2PX 0.17770 -0.03038 -0.07471 0.09293 0.00845 119 2PY 0.09965 0.00790 0.06123 -0.00367 -0.01915 120 2PZ -0.06866 0.03639 -0.03072 0.16953 -0.02253 121 3S 0.05810 0.00472 -0.05504 0.08302 0.10400 122 3PX -0.44505 0.13920 0.17224 -0.29270 0.03158 123 3PY -0.21704 -0.04872 -0.14713 0.02002 0.07508 124 3PZ 0.07138 -0.09416 0.02853 -0.48907 0.06465 125 4XX -0.02703 -0.01345 0.01196 -0.01739 -0.03454 126 4YY 0.01942 -0.00177 0.01259 -0.00357 -0.04468 127 4ZZ -0.01208 0.00761 -0.00735 0.02463 -0.03946 128 4XY -0.02253 0.00612 -0.00120 -0.02794 -0.00093 129 4XZ -0.00549 0.00247 0.01263 -0.00549 0.00585 130 4YZ 0.01200 0.00032 -0.00461 -0.00522 0.00939 131 17 H 1S -0.74316 -0.07996 0.25658 0.06120 0.11805 132 2S 0.87723 0.19026 -0.36967 -0.02564 -0.21139 133 3PX -0.05225 -0.01705 0.04362 -0.00142 -0.00569 134 3PY -0.09475 -0.02973 0.05192 0.00389 0.01076 135 3PZ 0.08100 0.01607 -0.02969 0.05680 -0.01243 136 18 O 1S -0.01669 -0.00192 0.00480 0.01030 -0.00236 137 2S 0.16111 -0.05083 -0.05063 -0.12147 -0.26714 138 2PX -0.07141 -0.03268 0.00526 -0.20119 0.17992 139 2PY 0.17172 0.07953 -0.13823 0.20591 -0.04606 140 2PZ -0.28081 -0.14352 0.17987 -0.28840 0.03890 141 3S -0.32528 0.12490 0.06721 0.02952 0.57942 142 3PX 0.20487 0.01202 -0.01581 0.31210 -0.24787 143 3PY 0.00817 -0.15777 0.30031 -0.06282 0.02084 144 3PZ 0.14447 0.21063 -0.34352 0.28724 -0.08594 145 4XX 0.01730 -0.01382 -0.01104 -0.05082 -0.08741 146 4YY -0.07040 -0.04056 0.02990 0.02336 -0.05108 147 4ZZ 0.04566 -0.02908 0.00398 -0.11144 -0.06025 148 4XY -0.12552 -0.01133 0.01505 0.02869 0.00052 149 4XZ 0.10706 0.01523 -0.01979 0.00202 -0.01958 150 4YZ 0.11654 0.02903 -0.06629 0.02535 -0.00829 61 62 63 64 65 V V V V V Eigenvalues -- 0.68395 0.69451 0.70824 0.72209 0.73163 1 1 C 1S -0.00568 -0.00405 0.01510 -0.00986 -0.00783 2 2S 0.05049 -0.14603 -0.12502 -0.64208 0.32787 3 2PX 0.23504 -0.12325 -0.06178 0.10125 -0.25655 4 2PY -0.05795 0.07244 0.11947 0.07265 0.10825 5 2PZ -0.00421 0.03214 0.05927 -0.01023 0.06570 6 3S 0.06005 0.29623 -0.33905 1.54144 -0.48560 7 3PX -0.40070 0.19807 -0.16747 -0.07844 0.16569 8 3PY 0.41527 -0.13351 -0.10506 0.07926 0.03923 9 3PZ 0.00422 -0.00905 0.36311 0.05684 -0.28656 10 4XX -0.11093 -0.02126 -0.05740 -0.06985 -0.04930 11 4YY 0.09890 0.01078 0.12131 0.00967 0.00521 12 4ZZ 0.01454 -0.00987 -0.07907 -0.00395 0.06738 13 4XY -0.06767 0.08021 0.09648 -0.04847 0.12131 14 4XZ -0.07882 0.04295 0.03404 -0.01798 0.00477 15 4YZ 0.00128 -0.01741 0.04721 0.04132 0.02025 16 2 H 1S -0.50313 0.13176 0.17082 -0.19461 0.10357 17 2S 0.73292 -0.33681 -0.12734 -0.11197 -0.03807 18 3PX -0.04246 0.00792 -0.01486 -0.01596 -0.01259 19 3PY 0.00547 0.01369 0.06596 0.00482 0.04076 20 3PZ -0.00626 0.00357 -0.00195 0.02302 0.00473 21 3 H 1S 0.05905 -0.31036 -0.32565 0.04832 -0.32406 22 2S -0.43178 0.45740 0.32648 -0.52300 0.59241 23 3PX 0.01817 0.01581 0.02233 -0.00013 0.04271 24 3PY 0.05788 -0.01339 0.00990 0.03150 -0.03883 25 3PZ 0.02895 -0.00689 -0.00522 0.01651 0.02090 26 4 H 1S 0.32987 0.07385 0.42843 0.01589 -0.02869 27 2S -0.20139 -0.25891 -0.56783 -0.29540 0.20499 28 3PX 0.02543 -0.04499 -0.03793 0.02027 -0.04717 29 3PY -0.00556 -0.00754 -0.02803 -0.02126 0.00694 30 3PZ -0.00068 0.00228 -0.03179 -0.01489 -0.00857 31 5 C 1S 0.00229 0.00104 -0.00956 -0.01568 -0.00806 32 2S 0.04757 -0.19310 0.16070 -0.69033 0.37048 33 2PX -0.24127 -0.20715 0.05659 0.06607 -0.31183 34 2PY 0.02365 0.01995 -0.02465 -0.09052 0.04890 35 2PZ 0.03998 0.13972 -0.30945 -0.00157 0.04134 36 3S -0.23011 0.34982 0.02835 1.99805 -0.49706 37 3PX 0.61618 0.39908 0.01330 0.05589 0.31156 38 3PY 0.00539 0.01132 -0.26638 -0.05331 -0.33362 39 3PZ -0.32160 -0.36507 0.25343 0.11681 0.14484 40 4XX 0.08697 -0.02461 0.14156 -0.03308 -0.06815 41 4YY -0.00433 -0.01864 0.05968 0.01856 0.07672 42 4ZZ -0.08059 0.02699 -0.18501 -0.04698 0.02260 43 4XY 0.06958 0.04913 -0.01388 -0.00515 -0.00340 44 4XZ 0.07522 0.07512 -0.02078 -0.06744 0.11038 45 4YZ 0.01929 -0.02572 -0.00656 0.02361 0.03290 46 6 H 1S 0.40544 0.18174 0.04301 -0.17818 0.11208 47 2S -0.70363 -0.40487 -0.08350 -0.28069 -0.17594 48 3PX 0.03673 0.01447 0.04654 0.00178 -0.01292 49 3PY 0.01147 0.00483 -0.00344 0.02747 0.00371 50 3PZ -0.00918 0.01144 -0.05993 -0.00555 0.03781 51 7 H 1S -0.34797 0.09741 -0.57031 -0.10906 -0.06733 52 2S 0.27908 -0.45699 0.90672 -0.20109 0.34155 53 3PX -0.00903 -0.03424 0.00956 0.03215 -0.04404 54 3PY 0.00079 0.00760 0.02789 0.00533 -0.00875 55 3PZ 0.00794 -0.02191 0.05640 -0.00990 0.00680 56 8 H 1S -0.05325 -0.27776 0.32469 0.12011 -0.32913 57 2S 0.53791 0.59026 -0.42304 -0.59948 0.67377 58 3PX -0.00616 0.01909 -0.03938 -0.01426 0.05203 59 3PY -0.02595 -0.01389 -0.00109 0.01269 0.02671 60 3PZ -0.05670 -0.01528 -0.03245 0.02473 -0.02787 61 9 C 1S -0.00184 -0.00556 -0.00556 -0.00599 -0.00912 62 2S 0.00575 -0.27945 0.09647 -0.78277 0.31665 63 2PX 0.01136 0.26713 -0.00525 -0.09259 -0.34938 64 2PY -0.15975 -0.14390 0.13775 0.16064 0.23394 65 2PZ 0.09616 -0.23501 -0.11618 0.06006 0.25609 66 3S -0.07900 0.77144 -0.05711 1.45043 -0.56086 67 3PX -0.11295 -0.45370 0.18915 -0.19542 0.61164 68 3PY 0.17546 0.31413 -0.04370 -0.25532 -0.20157 69 3PZ -0.05386 0.54440 -0.04383 -0.23715 -0.31136 70 4XX -0.01043 0.13766 0.01065 -0.09710 -0.02876 71 4YY -0.12524 -0.08568 0.04185 0.04706 0.04335 72 4ZZ 0.12766 -0.07836 -0.04902 -0.03835 -0.00293 73 4XY 0.05035 -0.05815 -0.05286 -0.01710 0.05697 74 4XZ -0.04060 -0.06963 0.05216 0.01864 0.08746 75 4YZ -0.04274 0.08438 0.05375 -0.07825 -0.10016 76 10 H 1S 0.43950 -0.32862 -0.23713 0.04862 0.04911 77 2S -0.62745 0.60639 0.22375 -0.52295 -0.13824 78 3PX 0.02114 0.01147 -0.03187 -0.01252 -0.01863 79 3PY -0.00403 -0.04005 -0.01167 0.04306 0.04150 80 3PZ -0.02705 0.01468 0.01733 -0.00884 0.00221 81 11 H 1S -0.39423 -0.27617 0.07881 0.22875 0.11286 82 2S 0.64918 0.40420 -0.09492 -0.79462 -0.15843 83 3PX -0.02724 0.01508 0.03486 0.01188 -0.00810 84 3PY 0.03085 0.01331 -0.01182 -0.03248 -0.00810 85 3PZ 0.02273 -0.03729 -0.03119 0.03429 0.03913 86 12 H 1S -0.05932 0.53801 0.04066 -0.27596 -0.41284 87 2S -0.01347 -1.39120 0.08851 0.00558 1.06501 88 3PX 0.00063 -0.04997 0.00513 0.00301 0.02995 89 3PY -0.04936 0.02033 0.02343 0.00780 -0.04042 90 3PZ 0.04280 0.02486 -0.01828 -0.01319 -0.06124 91 13 C 1S 0.00219 0.00876 -0.00154 -0.01663 0.02843 92 2S 0.00272 -0.73429 0.12368 -0.95320 -0.11101 93 2PX 0.05689 -0.05474 -0.04934 0.12587 0.06168 94 2PY 0.12869 0.07623 0.21071 0.27797 0.05476 95 2PZ -0.01831 0.12154 -0.34119 0.18331 0.05029 96 3S 0.19645 1.75063 -0.32809 2.31814 -0.46721 97 3PX -0.07677 0.00591 0.03223 -0.12111 0.51055 98 3PY -0.38101 -0.21248 -0.48054 -0.50227 -0.29924 99 3PZ 0.26559 -0.26217 0.73867 -0.28662 -0.28325 100 4XX 0.01841 -0.07125 0.00333 -0.06548 -0.08329 101 4YY 0.00086 0.01346 -0.01561 0.00175 0.04385 102 4ZZ 0.01075 0.03580 0.01174 -0.02297 0.04356 103 4XY -0.01438 0.01115 0.02210 0.02412 0.05818 104 4XZ 0.04475 0.00516 -0.04713 -0.00714 0.04922 105 4YZ 0.01605 -0.04596 0.00720 -0.03164 -0.06200 106 14 H 1S -0.05005 0.20011 -0.06462 0.10456 0.25069 107 2S -0.25039 -0.71335 -0.19501 -0.97352 -0.37064 108 3PX 0.01362 0.00967 -0.01958 -0.02195 -0.02714 109 3PY -0.01412 -0.03057 -0.01139 -0.03904 -0.01259 110 3PZ -0.01180 0.03161 0.01465 0.01702 0.03062 111 15 H 1S 0.03505 0.34101 0.01835 0.03271 0.26935 112 2S 0.16901 -0.89272 0.53138 -0.69052 -0.38621 113 3PX -0.01978 0.00041 0.02869 -0.00224 -0.02188 114 3PY -0.00116 0.02562 -0.02187 0.01317 0.03093 115 3PZ 0.00443 -0.03942 0.02906 -0.02907 -0.01058 116 16 N 1S 0.00079 0.00184 -0.00075 0.00975 -0.00287 117 2S 0.00039 0.02111 -0.00580 -0.04631 0.00777 118 2PX 0.04894 -0.01817 -0.00800 0.08610 -0.30593 119 2PY -0.04525 -0.03394 0.17174 0.20129 0.19751 120 2PZ 0.05991 -0.03728 -0.26632 0.09889 0.17982 121 3S -0.00694 -0.41385 0.07169 -0.87608 0.18215 122 3PX -0.14804 0.07167 0.04371 -0.32230 0.93563 123 3PY 0.13553 0.15770 -0.48932 -0.56812 -0.59675 124 3PZ -0.18374 0.15756 0.75867 -0.25277 -0.53483 125 4XX -0.00615 -0.04379 0.02474 -0.03629 -0.04414 126 4YY -0.00696 0.00528 0.03714 0.01421 0.03075 127 4ZZ 0.01549 0.02685 -0.06235 -0.02730 0.00986 128 4XY -0.01593 -0.00005 0.00032 -0.00900 0.04509 129 4XZ 0.00733 0.02161 0.00987 -0.00516 0.05403 130 4YZ -0.00633 0.04439 0.01029 -0.05056 -0.05702 131 17 H 1S 0.13752 -0.09982 -0.03085 0.04952 -0.03422 132 2S -0.12695 0.14696 0.05455 -0.19365 0.00685 133 3PX 0.01589 -0.02682 0.01204 0.00134 0.01313 134 3PY 0.00249 -0.03460 0.00106 0.01304 -0.00347 135 3PZ 0.00399 0.01074 0.00786 -0.02547 -0.00224 136 18 O 1S 0.00752 -0.00601 -0.00147 0.00544 -0.00050 137 2S -0.14874 -0.09617 0.07334 -0.07645 -0.03575 138 2PX -0.14345 -0.06178 0.06375 -0.05707 -0.04796 139 2PY 0.07352 0.12030 -0.00805 0.03797 -0.00552 140 2PZ -0.16481 -0.12650 0.06164 0.14384 -0.01395 141 3S 0.19927 -0.01867 -0.15252 -0.03508 0.07727 142 3PX 0.19865 0.09177 -0.08991 0.16609 0.03308 143 3PY -0.01001 -0.11987 0.08859 0.07410 0.04001 144 3PZ 0.16886 0.15902 -0.18621 -0.09210 0.01299 145 4XX -0.04259 -0.03190 0.02353 -0.01712 0.02268 146 4YY -0.03934 -0.05145 0.01581 -0.00792 -0.02416 147 4ZZ -0.04509 -0.05563 0.02926 0.00444 -0.02356 148 4XY 0.02738 -0.05848 -0.00461 -0.00789 -0.01387 149 4XZ -0.01358 -0.01940 -0.00687 -0.02307 -0.01437 150 4YZ -0.01695 -0.00179 -0.00545 -0.03082 -0.00339 66 67 68 69 70 V V V V V Eigenvalues -- 0.74012 0.74220 0.75658 0.77510 0.78096 1 1 C 1S -0.00378 0.00868 -0.00198 -0.00207 0.01482 2 2S 0.24206 0.08731 0.66334 0.39405 -0.87764 3 2PX -0.00606 0.39809 0.05163 -0.05130 0.03944 4 2PY 0.49043 0.15270 -0.16381 -0.06102 0.11371 5 2PZ 0.13963 0.06754 0.16399 0.14633 -0.35101 6 3S -0.40311 -0.46857 -1.77603 -1.18862 2.40188 7 3PX 0.11672 -0.72225 0.21695 0.18678 0.00551 8 3PY -0.72301 -0.29308 0.24400 0.17509 -0.25410 9 3PZ -0.34027 0.06136 -0.21667 -0.17327 0.61596 10 4XX -0.14701 -0.02132 0.04175 -0.02710 0.01434 11 4YY 0.14594 0.05873 -0.05367 0.03230 0.02945 12 4ZZ 0.01970 -0.02859 0.04452 0.00622 -0.06228 13 4XY 0.00235 -0.09563 -0.08545 -0.00467 -0.04013 14 4XZ 0.01352 -0.09408 0.00448 -0.00928 -0.02159 15 4YZ -0.01617 0.02219 0.00731 -0.01472 0.01583 16 2 H 1S -0.26213 -0.36832 -0.15042 -0.18421 0.16969 17 2S 0.59877 1.06940 0.38450 0.40679 -0.71359 18 3PX -0.05249 -0.04241 -0.02009 -0.01923 0.03909 19 3PY 0.01111 -0.02444 -0.04111 -0.00660 0.01139 20 3PZ 0.01277 -0.01224 0.00047 -0.00225 0.01980 21 3 H 1S -0.29061 0.37932 0.10389 -0.11154 0.39567 22 2S 0.84788 -0.73434 0.27640 0.47861 -1.03493 23 3PX 0.05742 -0.01726 0.00965 0.02266 -0.04569 24 3PY 0.00833 0.03767 0.00656 -0.00798 0.03399 25 3PZ 0.00883 0.00576 -0.02584 -0.00635 0.00774 26 4 H 1S 0.43701 0.14557 -0.33866 0.00452 0.33194 27 2S -0.95086 -0.29778 0.99400 0.29780 -1.05030 28 3PX 0.00868 0.02739 0.03254 0.00555 0.01061 29 3PY -0.05057 -0.02122 0.04465 0.01873 -0.05668 30 3PZ -0.01985 -0.01837 0.00647 -0.00533 -0.00551 31 5 C 1S -0.00676 -0.00637 -0.00581 0.02186 -0.00392 32 2S 0.16410 0.19560 0.58461 -0.94527 0.26066 33 2PX 0.16245 -0.27833 0.19538 -0.03475 0.01522 34 2PY -0.00389 -0.00989 0.15957 -0.41833 0.12600 35 2PZ 0.42009 -0.03883 -0.13373 0.00267 0.03701 36 3S 0.06115 -0.11864 -1.43493 2.49330 -0.78318 37 3PX -0.22700 0.55167 -0.15912 0.10291 0.07671 38 3PY -0.28894 -0.23478 -0.31317 0.82250 -0.18144 39 3PZ -0.65616 0.09495 0.20788 -0.08638 0.05383 40 4XX -0.10992 -0.03186 0.04407 0.05119 -0.04558 41 4YY 0.05245 0.04883 0.05007 -0.07937 0.00759 42 4ZZ 0.07796 0.00177 -0.06747 0.01548 0.03974 43 4XY -0.02674 0.07057 -0.02019 -0.01128 -0.01267 44 4XZ -0.08583 0.06928 -0.08238 -0.01708 -0.04330 45 4YZ -0.04394 -0.01717 0.01457 0.00186 -0.01465 46 6 H 1S -0.42066 0.19497 -0.25664 0.32486 -0.25834 47 2S 0.96868 -0.52030 0.68415 -1.01061 0.49619 48 3PX -0.05314 0.01171 -0.02406 0.05802 -0.02748 49 3PY 0.01379 0.01042 0.00124 0.01057 0.00744 50 3PZ -0.01928 0.01909 -0.04228 0.02609 -0.00927 51 7 H 1S 0.32390 0.01498 -0.30917 0.33561 0.06759 52 2S -0.80844 0.06170 0.87767 -1.03251 0.06187 53 3PX 0.02555 -0.01386 0.02247 0.01158 0.01127 54 3PY 0.00024 0.01134 0.00589 0.00574 -0.01273 55 3PZ -0.04058 0.00930 0.04715 -0.05558 0.00554 56 8 H 1S -0.03244 -0.36797 0.12746 0.43592 -0.06447 57 2S 0.13939 0.89685 -0.02986 -1.10722 0.29607 58 3PX 0.02535 0.03258 -0.00135 -0.05851 0.02042 59 3PY 0.01102 0.00093 -0.01890 0.00182 -0.00378 60 3PZ 0.02610 -0.02286 0.00850 0.02412 0.00676 61 9 C 1S 0.01046 0.00471 0.00013 -0.01339 -0.01223 62 2S 0.12049 0.13219 0.43620 0.74150 0.84512 63 2PX 0.04314 0.02268 -0.08607 -0.18447 -0.26777 64 2PY -0.14454 0.34392 -0.07892 -0.10293 -0.18739 65 2PZ -0.07495 -0.35406 -0.09446 -0.19210 -0.16412 66 3S -0.73681 -0.41700 -1.38066 -1.81939 -2.29745 67 3PX -0.45265 -0.08630 0.17798 0.40626 0.48900 68 3PY 0.33256 -0.59952 -0.03238 0.37206 0.28689 69 3PZ 0.03282 0.56956 -0.08279 0.39943 0.40968 70 4XX 0.03130 0.00942 0.01777 0.03177 0.03263 71 4YY -0.02265 0.12772 -0.01299 0.03480 -0.04441 72 4ZZ -0.00374 -0.12335 0.00885 -0.04267 0.03396 73 4XY -0.04864 -0.04460 -0.03476 0.02571 0.04656 74 4XZ -0.02911 0.01821 -0.02696 0.06064 0.02399 75 4YZ -0.04735 0.03040 0.05341 0.02034 0.01093 76 10 H 1S 0.04189 -0.40553 -0.12894 -0.35337 -0.18492 77 2S 0.06893 1.13054 0.37684 0.97866 0.79930 78 3PX 0.00419 -0.02993 0.00427 -0.02869 0.00005 79 3PY 0.01800 -0.01299 -0.02652 -0.01433 -0.01560 80 3PZ 0.01006 0.04948 0.01700 0.04663 0.04235 81 11 H 1S -0.06633 0.39131 -0.15358 -0.10990 -0.39956 82 2S 0.51716 -0.86483 0.45748 0.62791 1.09913 83 3PX 0.01020 0.03266 0.00655 -0.00464 -0.02281 84 3PY 0.01965 -0.04084 0.02343 0.03719 0.05514 85 3PZ 0.01684 0.00024 -0.02133 -0.00384 -0.01052 86 12 H 1S 0.15532 0.06091 0.08880 -0.29979 -0.29489 87 2S -0.42792 -0.05790 0.25476 0.73333 0.85778 88 3PX -0.01044 0.00141 0.02345 0.02563 0.03579 89 3PY 0.01038 0.03332 0.01193 -0.01037 -0.03179 90 3PZ 0.00456 -0.01818 0.00742 -0.03272 -0.01586 91 13 C 1S -0.00071 0.00065 0.00075 0.00203 -0.00096 92 2S 0.23586 0.11767 -0.57498 -0.04533 -0.21495 93 2PX 0.02837 -0.01488 -0.12126 0.00699 -0.05456 94 2PY 0.08611 -0.19308 0.28931 -0.00955 0.04348 95 2PZ -0.10669 0.17709 0.28092 0.01436 0.04744 96 3S -0.67537 -0.21057 2.31151 0.22938 0.54296 97 3PX 0.18946 0.05608 0.32470 -0.06832 0.04641 98 3PY -0.04040 0.63833 -0.34242 0.17579 -0.15205 99 3PZ 0.32218 -0.47293 -0.32187 -0.11027 0.02966 100 4XX 0.04968 0.02566 -0.01241 -0.00768 -0.04668 101 4YY 0.02578 -0.05149 0.04897 0.04395 -0.01386 102 4ZZ -0.06211 0.03909 -0.00513 -0.02007 0.04104 103 4XY 0.01876 0.03572 0.01061 0.03408 -0.02772 104 4XZ 0.00272 -0.03206 -0.00338 -0.00737 -0.00517 105 4YZ -0.05322 -0.01000 -0.01632 0.02553 -0.03057 106 14 H 1S 0.06992 -0.15505 0.37543 0.14091 0.01527 107 2S -0.01261 0.79014 -1.13462 -0.15599 -0.23233 108 3PX -0.01594 -0.01085 -0.01520 -0.02064 0.01241 109 3PY 0.00222 0.02673 -0.05188 -0.00431 -0.00909 110 3PZ 0.01749 -0.01039 0.00460 -0.00957 0.01212 111 15 H 1S -0.22331 0.11973 0.16903 -0.07159 0.21403 112 2S 0.68970 -0.54329 -0.80297 -0.02537 -0.40593 113 3PX 0.01544 0.01397 0.01578 0.00644 -0.01296 114 3PY 0.01776 0.01320 0.01967 -0.00616 0.01220 115 3PZ 0.02763 -0.01956 -0.04185 -0.00604 -0.01146 116 16 N 1S 0.00104 -0.00043 -0.00213 -0.00101 -0.00058 117 2S -0.00191 0.01354 -0.01119 0.02457 0.00468 118 2PX 0.05739 0.04059 0.21605 -0.00439 0.02742 119 2PY 0.21066 0.13949 0.00324 0.01821 -0.04219 120 2PZ 0.13209 -0.08608 -0.04934 -0.07721 0.05920 121 3S 0.18114 0.13533 0.31475 -0.03724 -0.04022 122 3PX -0.21931 -0.12977 -0.75868 -0.02865 -0.14832 123 3PY -0.67715 -0.46506 0.00755 -0.12176 0.16941 124 3PZ -0.40278 0.28854 0.21803 0.29032 -0.26235 125 4XX -0.07846 -0.01399 0.00597 0.01628 0.00613 126 4YY 0.05111 0.03665 0.01043 -0.02273 0.00267 127 4ZZ 0.04029 -0.00904 -0.01479 0.01232 -0.01291 128 4XY 0.01164 -0.09595 0.00823 0.01285 0.01086 129 4XZ -0.04774 0.07171 -0.02865 0.02059 0.01528 130 4YZ 0.06469 0.01194 -0.04027 0.01583 0.01591 131 17 H 1S 0.17247 -0.00875 0.14903 -0.00889 -0.06990 132 2S -0.49518 -0.13119 -0.53356 -0.05467 0.20384 133 3PX 0.01229 -0.00398 0.01909 0.01212 -0.01711 134 3PY 0.05710 0.01870 0.04922 -0.01348 -0.01336 135 3PZ -0.03674 -0.02427 -0.04729 -0.02326 0.02282 136 18 O 1S 0.00844 0.00100 0.01014 -0.00347 -0.00140 137 2S -0.08830 -0.00542 -0.04235 -0.12980 0.12415 138 2PX -0.04443 -0.00536 -0.14868 -0.13675 0.02226 139 2PY -0.12995 -0.10913 -0.22249 0.04126 0.14729 140 2PZ 0.10159 0.04749 0.02554 -0.00848 0.08070 141 3S 0.20318 0.05500 -0.16739 0.24504 -0.32093 142 3PX 0.13381 0.05499 0.37094 0.19938 -0.07050 143 3PY 0.21289 0.09654 0.43503 -0.05233 -0.18510 144 3PZ -0.14339 -0.01068 0.09145 0.02766 -0.10100 145 4XX -0.05887 -0.01152 -0.02847 -0.02509 0.04046 146 4YY 0.02765 0.00673 0.02139 -0.08942 0.05113 147 4ZZ 0.03630 0.02095 0.02094 -0.01296 0.00049 148 4XY 0.04799 0.00899 0.01879 -0.01513 -0.02104 149 4XZ -0.00563 0.00768 -0.03599 -0.00333 -0.00394 150 4YZ -0.04327 -0.00537 -0.04491 -0.01791 0.01536 71 72 73 74 75 V V V V V Eigenvalues -- 0.83388 0.89924 0.99104 1.03814 1.06058 1 1 C 1S -0.01661 -0.00855 -0.00263 0.00638 -0.01442 2 2S 0.42178 -0.21046 -0.05751 0.07388 -0.21493 3 2PX 0.15381 0.08761 -0.07424 0.01119 0.00866 4 2PY -0.02237 0.02001 0.02849 -0.09592 0.04857 5 2PZ 0.19496 -0.08794 0.02446 -0.07352 0.08637 6 3S -0.88829 1.03907 0.25283 -0.10140 0.54132 7 3PX -0.45896 -0.15968 -0.18231 -0.04892 -0.05631 8 3PY 0.05897 0.26816 -0.19874 0.08697 -0.27978 9 3PZ -0.62805 -0.03107 -0.25770 0.09589 -0.31890 10 4XX -0.05137 -0.04731 0.00696 0.10976 -0.02219 11 4YY 0.00348 -0.01142 -0.00149 0.00694 0.02918 12 4ZZ 0.04451 0.05842 -0.00632 -0.09845 -0.03261 13 4XY -0.02148 0.01838 0.07387 0.03236 -0.15630 14 4XZ -0.06988 -0.00249 -0.12977 -0.03512 0.14642 15 4YZ -0.03503 0.04064 -0.03281 -0.24077 -0.08966 16 2 H 1S -0.40364 0.03434 -0.03467 0.11507 -0.16779 17 2S 1.15086 -0.27224 0.35007 -0.09434 0.28625 18 3PX -0.04712 -0.00548 -0.00499 0.05290 -0.00057 19 3PY -0.00862 0.00915 0.03620 -0.03477 -0.07136 20 3PZ -0.00456 0.01139 0.00277 -0.05168 0.04029 21 3 H 1S -0.14023 -0.08189 -0.10902 0.04724 -0.04816 22 2S 0.17372 -0.27620 0.03522 -0.07041 0.08095 23 3PX 0.01716 0.00721 -0.00516 -0.05942 -0.01257 24 3PY -0.00918 0.01578 -0.05168 -0.04880 0.02674 25 3PZ 0.00344 0.02655 0.01047 -0.04007 -0.05351 26 4 H 1S -0.12208 0.01510 -0.02965 -0.03455 -0.11671 27 2S 0.31752 -0.04167 -0.22692 0.07899 -0.27874 28 3PX 0.00061 -0.02344 -0.02690 -0.02700 0.09055 29 3PY 0.02532 -0.00824 0.00387 0.02223 -0.00004 30 3PZ 0.01260 -0.01283 0.00093 0.08327 0.00060 31 5 C 1S 0.00308 -0.00713 -0.01205 0.00651 -0.02716 32 2S 0.05133 -0.37537 -0.23963 0.09228 -0.46876 33 2PX 0.00124 0.07943 -0.03176 0.04067 -0.11904 34 2PY 0.01451 -0.13507 0.08843 -0.04540 0.05394 35 2PZ 0.08814 0.01350 0.03942 -0.09669 0.00410 36 3S -0.28034 1.25267 0.19071 -0.17360 1.06852 37 3PX 0.17269 0.04807 0.27836 -0.03346 0.21933 38 3PY 0.10679 0.21377 0.12300 0.04669 -0.02534 39 3PZ -0.20285 0.29512 -0.05089 0.06445 -0.06596 40 4XX 0.01205 -0.02897 0.00793 0.10705 0.02014 41 4YY -0.02704 0.00600 -0.04758 -0.03112 -0.05383 42 4ZZ 0.01597 0.00637 -0.00869 -0.05849 -0.03122 43 4XY 0.02888 0.05880 0.11923 0.08093 -0.19392 44 4XZ -0.03431 0.00300 -0.06270 -0.01681 0.13281 45 4YZ 0.01135 0.08352 0.02391 -0.24722 -0.10275 46 6 H 1S -0.00811 0.14864 -0.09307 0.07980 -0.02393 47 2S -0.03363 -0.75091 -0.21495 -0.04067 -0.34014 48 3PX 0.00130 0.00071 0.00973 0.05564 0.03820 49 3PY 0.00458 0.01769 0.00038 -0.02283 -0.08551 50 3PZ -0.01181 -0.00262 -0.03382 -0.06320 0.02527 51 7 H 1S 0.02670 0.02953 -0.04783 -0.04337 -0.13471 52 2S -0.10438 -0.08237 -0.07620 0.08539 -0.19771 53 3PX 0.01894 -0.00992 0.05058 0.01252 -0.07269 54 3PY -0.00673 -0.01893 -0.01378 0.07806 0.01928 55 3PZ -0.00739 -0.02200 -0.00434 0.03455 0.00105 56 8 H 1S 0.11150 0.04409 0.01986 0.06970 -0.08173 57 2S 0.06784 -0.36751 0.08198 -0.02381 -0.06128 58 3PX 0.00193 -0.00314 0.00653 -0.05791 -0.00383 59 3PY -0.01222 0.01519 -0.02075 -0.05397 0.04379 60 3PZ 0.01258 0.03754 0.03043 -0.03774 -0.07835 61 9 C 1S 0.01053 -0.00576 -0.00366 0.00283 -0.00022 62 2S 0.05122 0.11822 -0.06640 0.06695 0.00349 63 2PX -0.03645 -0.18439 -0.00031 -0.02940 -0.07336 64 2PY -0.05687 -0.02277 -0.09395 0.02616 0.03585 65 2PZ 0.05740 0.05818 0.10033 0.03907 0.03969 66 3S -0.22883 -0.87751 0.24127 -0.16333 -0.06229 67 3PX -0.02254 0.26133 0.10917 -0.08747 0.24073 68 3PY 0.03083 -0.21224 -0.04054 0.03873 -0.05784 69 3PZ -0.14552 -0.32197 -0.08708 0.11007 -0.22503 70 4XX 0.00932 -0.05065 -0.00835 0.19625 0.02951 71 4YY 0.00961 0.00898 0.03207 -0.04194 -0.05189 72 4ZZ -0.00051 0.00806 -0.02899 -0.14566 0.02285 73 4XY 0.02172 0.01150 0.18641 0.04647 -0.11999 74 4XZ -0.03916 -0.06798 -0.14745 -0.03162 0.09136 75 4YZ 0.00559 0.01993 0.04727 -0.23890 -0.02072 76 10 H 1S 0.00148 -0.04901 0.04050 0.07277 -0.06877 77 2S -0.01922 0.06422 -0.10251 0.07851 -0.07923 78 3PX 0.01837 0.03395 0.07688 0.00332 -0.03513 79 3PY 0.00239 -0.01402 -0.00760 0.09821 0.00334 80 3PZ -0.00671 -0.00159 -0.01555 0.01875 0.00082 81 11 H 1S 0.01897 -0.09483 -0.10929 0.04409 -0.02158 82 2S 0.03074 0.14554 0.00502 0.03394 0.08130 83 3PX -0.00303 0.00263 -0.07210 -0.03084 0.05079 84 3PY 0.00429 0.00949 0.00921 0.00321 -0.00855 85 3PZ -0.00334 -0.01848 -0.02591 0.10244 -0.00539 86 12 H 1S 0.05433 0.02468 0.04408 -0.09488 0.05444 87 2S -0.02231 0.45382 -0.01152 -0.01220 0.14669 88 3PX 0.00460 0.02146 0.00427 -0.03634 0.00244 89 3PY -0.00973 -0.01886 -0.05950 -0.06932 0.02674 90 3PZ 0.01396 0.00949 0.05912 -0.04998 -0.04353 91 13 C 1S -0.00617 0.01414 0.01966 -0.01940 0.03155 92 2S -0.04187 0.00471 0.12501 -0.22636 0.25822 93 2PX -0.06676 -0.11189 -0.02139 0.02832 -0.06458 94 2PY 0.10364 0.07377 -0.03541 0.05916 0.05922 95 2PZ -0.03392 -0.00028 -0.05182 0.07514 -0.02284 96 3S -0.36313 0.09694 -0.13717 0.54934 -0.36763 97 3PX -0.31632 1.02281 0.28319 -0.10198 0.73220 98 3PY -0.56097 -0.33086 -0.32364 -0.02398 -0.44973 99 3PZ -0.04661 0.23508 0.81395 -0.10331 0.62084 100 4XX -0.10547 0.05628 0.05712 0.16877 0.10024 101 4YY -0.02846 -0.04216 -0.11852 -0.09868 -0.00879 102 4ZZ 0.04513 0.02599 0.12194 -0.10713 -0.02123 103 4XY -0.08128 -0.01687 0.13719 0.06248 -0.16346 104 4XZ -0.06224 -0.01194 -0.07814 -0.01207 0.18898 105 4YZ -0.07859 -0.06154 0.01836 -0.21328 -0.07269 106 14 H 1S 0.01101 0.00711 -0.17480 -0.02282 -0.02046 107 2S -0.28025 -0.19422 0.07642 -0.07825 -0.21282 108 3PX 0.03120 0.00884 -0.07194 -0.01284 0.06644 109 3PY -0.00847 -0.01389 -0.00172 0.00152 -0.00392 110 3PZ 0.03995 0.02148 0.03237 0.07112 0.06764 111 15 H 1S 0.21348 0.16948 0.20474 -0.01855 0.18851 112 2S -0.22461 -0.07722 0.31206 -0.15229 0.36285 113 3PX -0.00457 0.01798 0.05184 0.01625 -0.04719 114 3PY 0.01008 -0.00049 -0.01746 0.07397 0.02217 115 3PZ 0.00773 -0.00255 0.00202 0.00558 0.00414 116 16 N 1S -0.00151 0.00020 -0.00552 0.00692 -0.00527 117 2S -0.00633 -0.03974 -0.10453 0.06540 -0.13693 118 2PX 0.00143 0.14254 -0.06163 0.00231 -0.07117 119 2PY -0.08016 0.09809 -0.13524 0.01147 -0.04235 120 2PZ 0.07249 0.22459 0.06702 0.01565 0.03518 121 3S 0.08495 0.29737 0.06726 -0.12099 0.12717 122 3PX 0.00442 -0.29176 0.14672 -0.08632 0.24014 123 3PY 0.32671 -0.42776 0.52788 0.01555 0.04375 124 3PZ -0.34001 -0.95006 -0.35555 0.01283 -0.36008 125 4XX -0.00066 0.00735 -0.02656 -0.21177 -0.06790 126 4YY -0.03259 -0.01373 -0.06425 0.07831 -0.02791 127 4ZZ 0.03441 0.00710 0.02020 0.17819 0.02035 128 4XY -0.04189 -0.07552 -0.22251 -0.10570 0.20587 129 4XZ 0.03958 -0.00152 0.19135 0.03531 -0.20921 130 4YZ -0.01297 -0.07889 -0.00760 0.35375 0.14095 131 17 H 1S -0.12025 -0.10695 -0.40370 0.04040 -0.25254 132 2S 1.03532 0.31611 -0.46201 -0.05979 -0.08619 133 3PX -0.04149 -0.04337 0.09960 -0.05719 0.09931 134 3PY -0.07976 0.02262 0.05271 0.02479 0.05100 135 3PZ 0.04459 0.04479 -0.01675 -0.00789 0.07115 136 18 O 1S 0.00212 0.01421 -0.00574 -0.00119 0.01463 137 2S 0.62899 0.29840 0.07726 -0.15774 0.46842 138 2PX 0.41592 0.41826 -0.30081 0.11809 -0.18615 139 2PY 0.37057 -0.48759 -0.29221 -0.01009 -0.17161 140 2PZ 0.29376 -0.39625 0.32103 0.01420 0.09997 141 3S -1.08845 -1.05034 -0.06059 0.23872 -1.05968 142 3PX -0.93622 -0.51747 0.79977 -0.15448 0.51503 143 3PY -0.71764 0.80778 0.88388 0.04271 0.65764 144 3PZ -0.46100 0.66629 -0.71335 0.07976 -0.25768 145 4XX 0.19281 -0.01990 0.10665 -0.19247 0.17222 146 4YY 0.15700 0.15693 -0.00623 0.02091 0.23127 147 4ZZ 0.18556 0.10531 -0.00528 0.04125 -0.01492 148 4XY -0.02091 0.03046 -0.01723 0.02652 0.09870 149 4XZ 0.00010 0.04326 -0.03204 0.05415 -0.03391 150 4YZ 0.04890 0.05509 0.08017 -0.00100 0.14547 76 77 78 79 80 V V V V V Eigenvalues -- 1.19271 1.26012 1.26811 1.27809 1.30647 1 1 C 1S -0.05967 0.09495 0.01270 0.00341 0.03643 2 2S -0.83249 1.25293 0.15385 0.05032 0.49049 3 2PX -0.09272 -0.05408 -0.20364 -0.08789 -0.04508 4 2PY 0.04480 0.16705 -0.01365 0.00462 -0.11372 5 2PZ 0.12820 -0.07273 -0.02825 -0.00805 -0.09485 6 3S 2.09131 -3.58780 -0.50451 -0.14529 -1.32862 7 3PX 0.32388 0.10531 0.78470 0.22258 0.21138 8 3PY -0.16392 -0.67408 -0.03809 -0.01265 0.39124 9 3PZ -0.39096 0.61316 0.19469 -0.00732 0.40972 10 4XX 0.01855 0.03853 -0.02343 0.03458 0.12883 11 4YY -0.04149 0.05050 -0.00670 -0.01101 0.02794 12 4ZZ -0.08004 0.04890 0.04283 -0.00759 -0.11164 13 4XY 0.11940 0.05801 0.09372 0.18626 -0.00840 14 4XZ -0.13676 -0.10605 -0.08949 -0.25777 0.02739 15 4YZ -0.03996 0.04108 0.11280 0.05696 -0.32758 16 2 H 1S -0.19454 0.34187 -0.05726 -0.00459 0.07989 17 2S -0.35778 0.48432 -0.34889 -0.02392 -0.08726 18 3PX 0.03778 0.02083 0.02898 0.01803 0.06336 19 3PY 0.01589 -0.01483 0.05146 0.09283 -0.02033 20 3PZ -0.07696 -0.00017 -0.06447 -0.07696 -0.07817 21 3 H 1S -0.13640 0.37265 0.16411 -0.03377 0.16652 22 2S -0.07489 0.54890 0.35942 0.13458 0.09730 23 3PX -0.00414 0.01995 0.06332 0.02150 -0.04756 24 3PY -0.07174 -0.05550 -0.01831 -0.08080 0.00255 25 3PZ 0.03171 0.06904 0.12284 0.09329 -0.06527 26 4 H 1S -0.28990 0.25724 0.07200 0.00855 0.17454 27 2S -0.31523 0.09658 0.05864 0.02481 0.35275 28 3PX -0.04272 -0.02205 0.01569 -0.06199 0.01542 29 3PY -0.00074 -0.01433 -0.00364 0.00230 0.02895 30 3PZ -0.01357 -0.04067 -0.03836 -0.01687 0.19318 31 5 C 1S -0.03053 -0.10130 0.05022 0.00789 -0.02155 32 2S -0.43276 -1.30912 0.64241 0.08829 -0.27327 33 2PX -0.02194 0.07949 -0.11038 0.00469 -0.12866 34 2PY 0.07695 0.10531 -0.07731 -0.03720 0.03082 35 2PZ 0.09195 -0.13848 -0.10414 -0.03093 0.08072 36 3S 1.32838 3.77677 -1.80960 -0.21732 0.79436 37 3PX -0.09664 -0.27832 0.38177 -0.04173 0.45532 38 3PY -0.48200 -0.78690 0.43614 0.09459 -0.22634 39 3PZ -0.40952 0.51382 0.34804 0.07882 -0.34196 40 4XX -0.00807 -0.02667 0.06963 0.00964 -0.13718 41 4YY -0.01322 -0.04757 0.01099 -0.00259 0.03602 42 4ZZ -0.00470 -0.06771 -0.01052 0.01165 0.08091 43 4XY 0.07551 0.15231 0.09341 -0.11732 -0.15594 44 4XZ -0.08264 -0.07187 -0.04076 0.07495 0.05720 45 4YZ -0.06499 -0.02588 -0.10841 -0.01274 0.32194 46 6 H 1S -0.16790 -0.38488 0.07720 0.05345 -0.12586 47 2S 0.23323 -0.38097 -0.09073 -0.01629 -0.15374 48 3PX 0.01116 -0.02048 0.03869 -0.01239 -0.03261 49 3PY 0.03947 0.02170 -0.02817 -0.03631 -0.00170 50 3PZ -0.03357 -0.00246 -0.01335 0.04744 0.05824 51 7 H 1S -0.21022 -0.28984 0.23248 0.03573 -0.11474 52 2S -0.39324 -0.13333 0.34547 0.05467 -0.23968 53 3PX 0.06059 0.02592 0.06672 -0.03739 0.00349 54 3PY -0.03029 0.03021 0.08610 0.01348 -0.17418 55 3PZ 0.00297 0.02406 0.03137 0.00347 -0.05310 56 8 H 1S -0.14822 -0.39717 0.23481 0.00031 -0.02349 57 2S 0.01278 -0.60411 0.25959 -0.04400 0.19869 58 3PX -0.01384 -0.02378 0.00174 -0.00265 0.09042 59 3PY -0.03654 -0.10140 -0.01698 0.03276 0.15136 60 3PZ -0.01287 0.06204 0.02819 -0.03219 0.00413 61 9 C 1S 0.02336 -0.00459 -0.11757 0.03129 -0.04615 62 2S 0.28531 -0.06792 -1.52603 0.43564 -0.60595 63 2PX -0.08348 -0.02491 -0.12895 0.17593 -0.02919 64 2PY 0.09916 0.16355 -0.08337 -0.06422 0.04295 65 2PZ 0.05003 -0.10197 -0.07731 -0.09258 -0.11323 66 3S -0.82959 0.23506 4.24241 -1.02567 1.72589 67 3PX 0.26345 0.14475 0.72059 -0.57398 0.24739 68 3PY -0.30925 -0.55609 0.43959 0.25417 -0.08491 69 3PZ -0.29615 0.35554 0.43159 0.41102 0.48657 70 4XX 0.02340 0.02493 -0.11192 -0.17996 -0.09104 71 4YY 0.00792 -0.00385 -0.03714 0.06645 -0.02002 72 4ZZ 0.01074 -0.02587 -0.01398 0.16154 0.05713 73 4XY -0.00813 -0.01388 -0.01781 -0.02082 -0.09148 74 4XZ 0.00865 0.02488 -0.00299 0.03815 0.07166 75 4YZ 0.02165 -0.03616 0.05696 0.27200 0.07107 76 10 H 1S -0.00361 0.08259 -0.44851 0.16574 -0.13066 77 2S 0.09303 0.20811 -0.41137 0.33166 0.01916 78 3PX 0.01531 -0.02820 0.02203 -0.09594 -0.06410 79 3PY -0.03110 -0.04987 -0.01209 -0.09402 -0.05614 80 3PZ -0.01504 -0.00499 0.00614 -0.02424 -0.00312 81 11 H 1S 0.03889 -0.14315 -0.41202 0.13722 -0.21130 82 2S -0.01673 -0.33887 -0.36488 0.27274 -0.30089 83 3PX 0.02385 0.05236 0.01547 -0.05116 0.06319 84 3PY -0.01170 -0.00433 0.00986 -0.00149 0.00000 85 3PZ -0.01632 0.07330 -0.00764 -0.07833 0.01425 86 12 H 1S 0.16392 0.00152 -0.42810 0.02337 -0.17674 87 2S 0.33337 0.06861 -0.39617 -0.23803 -0.19522 88 3PX -0.00113 -0.01731 0.03835 0.07333 0.03286 89 3PY -0.00912 -0.05263 0.04555 0.10779 0.03317 90 3PZ -0.02087 0.00624 0.02661 0.12111 0.04484 91 13 C 1S 0.03749 0.00784 0.05647 -0.05965 0.02037 92 2S 0.56875 0.12759 0.69512 -0.78050 0.33839 93 2PX -0.03972 -0.03665 -0.15034 0.12793 -0.06345 94 2PY 0.05044 0.08569 -0.09677 0.08048 0.14204 95 2PZ 0.17471 -0.09376 0.04002 0.12770 -0.04841 96 3S -0.62109 -0.38200 -1.93034 2.45542 -0.74191 97 3PX 0.98282 0.07624 0.67051 -0.62046 0.20051 98 3PY 0.54795 -0.15678 0.41600 -0.07317 -0.43998 99 3PZ -0.84927 0.18652 -0.36449 -0.24974 0.21385 100 4XX 0.01210 -0.05715 0.10572 0.19499 0.10335 101 4YY 0.04858 0.09257 0.02119 -0.08507 -0.09710 102 4ZZ 0.00865 -0.03189 -0.06022 -0.17458 0.01521 103 4XY 0.08005 -0.13170 -0.10984 -0.05250 0.20734 104 4XZ -0.00730 0.10779 0.08644 0.10964 -0.17747 105 4YZ 0.02518 0.04549 -0.11791 -0.21455 -0.10449 106 14 H 1S 0.26514 0.00194 0.33409 -0.23256 0.03487 107 2S 0.28854 -0.11187 0.46667 -0.39786 -0.12492 108 3PX 0.00173 0.05553 0.10095 -0.02483 -0.12012 109 3PY -0.00721 -0.00234 -0.00077 -0.00058 0.00688 110 3PZ -0.07452 -0.00274 0.00665 0.04137 0.08496 111 15 H 1S -0.11489 0.08102 0.16090 -0.27193 0.14663 112 2S -0.39104 0.21380 0.02598 -0.42927 0.22737 113 3PX 0.05903 -0.02397 -0.02494 -0.10892 0.14140 114 3PY 0.04567 -0.02724 0.11006 0.08355 -0.03015 115 3PZ 0.01047 0.00026 0.02036 0.00620 -0.00018 116 16 N 1S 0.00484 0.00266 -0.00423 0.01622 0.00760 117 2S 0.01698 0.04580 -0.04150 0.07638 0.08116 118 2PX -0.04784 -0.00585 -0.01636 -0.07593 -0.00891 119 2PY 0.07014 0.03833 -0.01026 -0.00180 -0.00295 120 2PZ -0.06102 -0.04437 -0.03297 -0.00558 -0.02280 121 3S -0.33274 -0.15975 0.13080 -0.46297 -0.30055 122 3PX 0.22184 0.09115 0.91860 -0.34152 0.34078 123 3PY -0.68913 -0.94132 0.46135 0.18359 -0.13967 124 3PZ -0.23470 0.80721 0.40285 0.12805 0.40567 125 4XX -0.01549 0.01484 -0.02520 0.05256 0.00461 126 4YY 0.02499 -0.03152 0.01710 0.00722 -0.00458 127 4ZZ 0.00327 0.03763 -0.01221 -0.00381 0.04374 128 4XY -0.05745 -0.03807 -0.05510 0.00251 -0.00210 129 4XZ 0.08123 0.04784 -0.03369 0.05516 -0.02171 130 4YZ 0.07738 -0.01476 -0.00104 -0.01950 0.00249 131 17 H 1S 0.44931 0.05570 0.04839 -0.01866 0.12258 132 2S 0.16901 0.08501 -0.01884 0.01264 0.05800 133 3PX 0.04301 -0.01046 0.03439 -0.06776 -0.00764 134 3PY -0.04558 0.05358 -0.02053 0.08124 0.01330 135 3PZ 0.00399 0.08299 0.00047 0.04638 0.00819 136 18 O 1S 0.04839 0.00047 -0.00310 0.01277 0.00394 137 2S 0.84523 0.04731 0.04762 0.17562 0.09001 138 2PX -0.18226 0.00889 -0.04537 -0.05484 -0.01982 139 2PY 0.09458 0.06989 -0.00183 0.03077 0.05071 140 2PZ -0.23210 -0.03747 -0.02320 0.06177 -0.02053 141 3S -2.00703 -0.09225 0.04858 -0.52875 -0.12951 142 3PX 0.23339 -0.06898 -0.06871 0.27566 -0.06845 143 3PY -0.37505 -0.16890 -0.05594 0.04862 -0.11297 144 3PZ 0.87372 -0.00285 0.08885 0.03396 0.08214 145 4XX 0.29605 0.02494 -0.00343 -0.19226 -0.06442 146 4YY 0.06098 0.20653 -0.01640 0.24647 0.00399 147 4ZZ 0.29984 -0.21295 0.02247 0.08104 0.11480 148 4XY 0.18125 -0.02761 0.05292 0.11404 0.03574 149 4XZ 0.05382 0.04716 -0.04332 0.12584 0.06287 150 4YZ -0.12708 -0.01947 0.08952 0.06784 -0.04910 81 82 83 84 85 V V V V V Eigenvalues -- 1.31471 1.42937 1.43196 1.55162 1.60230 1 1 C 1S 0.01572 -0.06176 0.03506 0.01563 0.00876 2 2S 0.24309 -0.68030 0.38113 0.17290 0.10675 3 2PX 0.05486 -0.08178 0.02505 -0.00631 0.01813 4 2PY 0.10839 0.01461 -0.07466 -0.02287 -0.00813 5 2PZ -0.01611 0.02690 -0.00765 0.11277 -0.08552 6 3S -0.59509 2.14528 -1.17020 -1.36569 0.18221 7 3PX -0.17982 0.24420 -0.18377 -0.16598 -0.04751 8 3PY -0.41054 0.00633 0.28625 -0.01772 0.02851 9 3PZ 0.01364 -0.61914 0.26209 0.52574 -0.13079 10 4XX -0.08568 0.01118 0.03138 0.13660 -0.04987 11 4YY 0.00531 0.02854 0.03718 0.04317 -0.02785 12 4ZZ 0.10516 -0.07243 -0.01668 -0.18614 0.10038 13 4XY -0.09602 -0.01706 -0.02826 -0.07866 0.04595 14 4XZ 0.14363 -0.03780 -0.04832 0.05300 -0.06968 15 4YZ 0.17239 -0.00751 -0.05738 0.06992 0.06644 16 2 H 1S 0.09823 -0.28408 0.05637 0.01271 0.00116 17 2S 0.19332 -0.12861 0.22615 0.18574 0.05708 18 3PX -0.05576 0.03231 0.00659 0.00023 -0.02940 19 3PY -0.05180 0.00714 0.03769 0.00548 0.07517 20 3PZ 0.11637 -0.03819 0.02008 -0.05194 0.03691 21 3 H 1S 0.09070 -0.24976 -0.00308 -0.05515 0.01304 22 2S 0.07537 0.00960 -0.01279 0.11043 -0.04573 23 3PX 0.01370 0.01340 -0.00336 0.00217 0.03117 24 3PY 0.03308 0.00382 0.03254 0.02566 -0.02340 25 3PZ 0.00002 -0.03945 -0.04984 -0.06889 0.12888 26 4 H 1S -0.00262 -0.26612 0.17136 0.07996 0.07015 27 2S -0.10412 -0.24689 0.24633 0.17169 -0.07979 28 3PX 0.03180 0.05009 0.00736 0.00677 -0.00340 29 3PY -0.02522 0.01177 0.01604 0.00570 0.01013 30 3PZ -0.10673 -0.03045 0.07057 -0.01780 -0.06036 31 5 C 1S -0.03033 -0.00389 0.05732 0.02739 0.00712 32 2S -0.35860 0.05770 0.66323 0.24919 0.34500 33 2PX -0.14807 -0.00648 0.04857 -0.00250 0.00484 34 2PY 0.00396 -0.07757 -0.05759 0.03936 -0.09758 35 2PZ -0.10493 0.06094 -0.04444 -0.02287 0.01659 36 3S 1.18606 0.14977 -1.85191 -1.00427 -1.09054 37 3PX 0.55686 0.18421 -0.15608 -0.17830 -0.01987 38 3PY -0.29997 -0.07795 0.43127 0.27587 0.56838 39 3PZ 0.41086 -0.27419 0.14841 -0.10089 0.14880 40 4XX 0.03939 -0.05370 -0.01284 -0.00984 0.23521 41 4YY -0.03610 0.05670 0.06665 -0.01666 -0.32529 42 4ZZ -0.03158 -0.01580 0.00804 0.03757 0.08169 43 4XY -0.27482 0.06478 -0.05662 -0.00769 -0.04711 44 4XZ 0.16832 0.04354 0.01429 -0.03977 0.00677 45 4YZ -0.20221 0.06178 -0.01778 0.07584 -0.01381 46 6 H 1S -0.20731 -0.00179 0.18055 0.12164 -0.07142 47 2S -0.37189 -0.06195 0.21694 0.19124 0.08695 48 3PX 0.07204 -0.02887 -0.01369 -0.03385 0.00614 49 3PY -0.18674 0.04500 0.02959 0.02998 -0.13872 50 3PZ 0.06973 -0.03057 0.04274 0.04931 0.01105 51 7 H 1S -0.07877 -0.05710 0.25051 0.10326 0.03920 52 2S 0.06096 -0.12051 0.21899 0.02639 0.16538 53 3PX -0.04310 -0.00284 -0.01419 0.01460 -0.01935 54 3PY 0.09695 -0.04143 0.05348 -0.05458 0.00534 55 3PZ 0.03726 -0.02351 0.01329 0.00094 0.02909 56 8 H 1S -0.08065 0.13563 0.16268 0.05198 -0.11901 57 2S 0.05346 0.06380 0.02050 0.05451 0.10635 58 3PX 0.01892 -0.00382 -0.00026 0.02034 0.00757 59 3PY 0.07616 0.04286 0.01636 0.06868 -0.10389 60 3PZ -0.06283 -0.01583 0.00612 0.00746 -0.01325 61 9 C 1S -0.01636 -0.01281 -0.02502 0.01291 -0.00948 62 2S -0.20967 -0.12978 -0.43278 0.05820 -0.18000 63 2PX -0.00292 0.02342 -0.08547 -0.04720 -0.03228 64 2PY -0.08682 0.01381 -0.08935 -0.02365 -0.05468 65 2PZ 0.05252 0.09026 -0.07229 -0.04083 -0.01312 66 3S 0.68950 0.81465 0.85387 -0.46588 0.40391 67 3PX 0.13256 0.33584 0.19016 -0.13228 0.17154 68 3PY 0.44894 0.05140 0.19618 0.07616 -0.11159 69 3PZ -0.17705 -0.11877 0.12460 -0.17879 0.14756 70 4XX -0.04165 0.03526 0.07635 0.04682 0.10291 71 4YY 0.08412 -0.02012 -0.02637 0.02705 -0.05732 72 4ZZ -0.05752 -0.01762 -0.06536 -0.06852 -0.04177 73 4XY 0.30744 0.00549 -0.01131 0.07963 -0.13549 74 4XZ -0.23393 0.08435 -0.03207 -0.12178 0.12618 75 4YZ 0.07846 -0.04496 -0.04406 -0.08281 -0.11111 76 10 H 1S -0.10472 -0.07542 -0.09878 -0.00117 -0.01415 77 2S -0.21587 -0.23821 -0.01900 0.01724 0.02307 78 3PX 0.16123 0.01156 -0.00158 0.13145 -0.07236 79 3PY 0.03841 0.01714 0.03782 0.08464 0.03674 80 3PZ 0.00585 0.00352 -0.00223 0.03281 -0.00318 81 11 H 1S -0.02836 -0.06567 -0.09303 0.05619 -0.09603 82 2S 0.11811 -0.08355 0.04945 0.09289 -0.04196 83 3PX -0.16965 0.03834 -0.02282 -0.03310 0.17900 84 3PY 0.00259 -0.00049 -0.00351 0.00993 0.02278 85 3PZ -0.08140 -0.00243 0.01904 0.03205 0.11600 86 12 H 1S -0.05717 0.03526 -0.16025 0.03500 -0.02433 87 2S -0.07635 0.00972 -0.10174 0.03705 -0.01395 88 3PX 0.01592 -0.04437 0.03985 -0.08002 -0.08623 89 3PY -0.03765 -0.02470 0.02691 -0.08492 -0.03715 90 3PZ 0.07270 -0.06053 0.02606 -0.06992 -0.12602 91 13 C 1S 0.00867 0.03746 -0.08108 0.02734 -0.01692 92 2S 0.26372 0.75144 -1.00406 -0.32820 -0.43362 93 2PX -0.04938 -0.21315 0.04851 0.26108 0.10872 94 2PY 0.12744 0.05645 -0.07185 -0.12985 -0.05793 95 2PZ 0.03966 0.13298 -0.07206 -0.14567 -0.02225 96 3S -0.36945 -1.75540 3.84378 -0.24040 1.67489 97 3PX 0.08422 -0.13728 0.55151 -0.16502 -0.06699 98 3PY -0.23711 -0.21395 0.70762 0.45372 0.02214 99 3PZ -0.10853 -0.28878 0.90471 -0.34634 0.88928 100 4XX 0.03551 -0.05806 -0.17792 0.14610 0.07085 101 4YY -0.01957 0.14667 0.05801 -0.00671 -0.03397 102 4ZZ -0.00406 -0.06794 0.08319 -0.07342 0.00992 103 4XY 0.14928 -0.02407 0.15801 -0.17477 -0.06619 104 4XZ -0.09805 -0.02157 0.14794 -0.26245 -0.16230 105 4YZ -0.05286 0.03634 0.16026 0.05268 0.15274 106 14 H 1S 0.00961 0.11385 -0.34866 0.21496 -0.15421 107 2S -0.08219 0.13392 -0.23520 0.16276 -0.26975 108 3PX -0.07176 0.04039 0.03025 -0.03993 0.03439 109 3PY 0.01051 0.01905 0.01376 -0.05862 0.00714 110 3PZ 0.03414 -0.05408 -0.02779 -0.09086 0.11119 111 15 H 1S 0.06174 0.22796 -0.36291 0.00391 0.09362 112 2S -0.00700 0.09972 -0.15830 -0.18589 0.06547 113 3PX 0.07264 -0.04255 0.08162 0.11964 0.04420 114 3PY -0.03772 -0.03481 -0.00070 0.12743 -0.15837 115 3PZ -0.00491 -0.02655 0.03356 -0.00824 -0.08552 116 16 N 1S 0.01757 0.04209 -0.00371 -0.05101 0.01489 117 2S 0.21810 0.59071 -0.01164 -0.99278 0.08596 118 2PX 0.00773 0.03595 0.04270 -0.24243 -0.08310 119 2PY 0.01372 -0.07341 -0.02893 0.10549 0.02465 120 2PZ -0.02999 -0.01280 -0.01596 0.00375 0.10843 121 3S -0.72860 -1.84160 -0.13400 2.75547 -0.49389 122 3PX 0.14991 0.28759 -0.53043 0.33037 -0.24740 123 3PY -0.33151 0.26789 0.46648 -0.24482 0.86421 124 3PZ 0.25196 -0.30377 0.35323 0.61489 -0.39961 125 4XX 0.02921 0.13174 -0.14833 0.20686 0.32127 126 4YY 0.03137 0.10812 0.08247 -0.12163 -0.35209 127 4ZZ 0.04342 -0.00680 0.04380 -0.34087 0.10486 128 4XY 0.01744 -0.00480 0.03855 -0.18244 -0.00610 129 4XZ 0.02225 0.10000 0.09646 -0.09499 -0.12609 130 4YZ -0.00746 -0.02022 0.02758 0.01139 -0.02274 131 17 H 1S 0.16588 -0.05176 -0.00761 0.22723 -0.05668 132 2S 0.11685 -0.03870 -0.08082 0.14533 -0.03972 133 3PX -0.06131 -0.22138 -0.01768 0.02601 -0.11978 134 3PY 0.03011 0.22346 0.08606 0.10437 0.00793 135 3PZ -0.00268 0.07753 0.11450 0.16854 -0.11127 136 18 O 1S 0.00773 -0.02821 0.06210 0.00110 0.01405 137 2S 0.11176 -0.30589 0.81920 0.23904 0.41311 138 2PX 0.00106 -0.01948 -0.04064 -0.14258 -0.13408 139 2PY 0.09903 0.00203 -0.12794 0.09189 -0.10859 140 2PZ -0.06354 0.11333 -0.08067 -0.11456 0.03731 141 3S -0.20698 1.19716 -2.96729 -0.35134 -1.20009 142 3PX -0.08628 -0.14307 0.91372 -0.01001 0.60049 143 3PY -0.26838 -0.18068 0.41667 -0.46767 0.35580 144 3PZ 0.21349 -0.40517 0.44252 0.21649 0.00349 145 4XX -0.07420 -0.24460 0.46725 -0.06244 -0.05770 146 4YY 0.05719 0.29651 0.29737 0.30883 -0.05475 147 4ZZ 0.09188 -0.30902 -0.13897 -0.11391 0.34345 148 4XY 0.01297 -0.22779 0.04599 0.03468 -0.02969 149 4XZ 0.14178 0.33840 0.14397 -0.03019 0.23621 150 4YZ -0.15132 -0.12210 -0.28568 0.14582 -0.15690 86 87 88 89 90 V V V V V Eigenvalues -- 1.60795 1.62956 1.63718 1.64986 1.65631 1 1 C 1S 0.01787 0.02091 0.01143 0.01417 0.00185 2 2S -0.13504 0.02735 -0.26128 0.48733 0.08918 3 2PX -0.00465 -0.01868 -0.01835 0.03041 -0.03747 4 2PY -0.03625 -0.07868 -0.03369 0.05512 0.00609 5 2PZ 0.23417 0.16401 0.24677 -0.19415 -0.06213 6 3S -0.39379 -0.97025 -0.14311 -0.94413 -0.07138 7 3PX 0.16748 0.10289 0.07990 0.06448 -0.03568 8 3PY -0.04979 -0.15561 0.02125 -0.15708 -0.07467 9 3PZ -0.00319 0.26417 -0.12180 0.53358 0.10099 10 4XX -0.04082 -0.07943 0.00746 0.18743 -0.00988 11 4YY -0.00897 0.05483 -0.17135 0.11552 0.04635 12 4ZZ 0.06621 0.03791 0.19806 -0.32950 -0.04515 13 4XY 0.09645 0.01782 0.00189 0.08760 -0.14919 14 4XZ -0.09880 0.08502 -0.00238 -0.02363 0.00082 15 4YZ -0.06959 0.10418 -0.12505 0.10207 0.06895 16 2 H 1S 0.06677 0.05067 0.01755 -0.07077 0.16132 17 2S 0.00462 0.05635 0.01558 0.09928 -0.13864 18 3PX 0.04596 -0.04273 0.02154 -0.01081 -0.04686 19 3PY 0.03141 -0.02227 0.00180 0.05251 -0.07843 20 3PZ -0.05835 0.13422 0.00160 -0.14604 0.18376 21 3 H 1S 0.13222 0.16740 0.02867 0.01665 -0.13180 22 2S 0.09961 0.09618 0.07950 0.09082 0.10309 23 3PX -0.01757 0.00704 -0.05149 0.00594 0.00416 24 3PY -0.07895 0.05123 0.02715 -0.01070 0.07145 25 3PZ 0.12498 0.01531 -0.08419 -0.08280 -0.15893 26 4 H 1S 0.03233 -0.00634 0.20095 0.00664 -0.02446 27 2S 0.04540 0.11568 -0.08435 0.04334 -0.01352 28 3PX -0.01391 0.02960 -0.00581 -0.01786 0.00545 29 3PY -0.01897 -0.00105 -0.05679 0.04649 0.00787 30 3PZ 0.00747 -0.14271 0.23328 0.05217 -0.06769 31 5 C 1S 0.01986 0.02178 0.01260 0.00806 0.00436 32 2S -0.07812 0.20962 -0.02877 -0.32028 -0.02296 33 2PX 0.00688 -0.02068 -0.00375 -0.00569 0.04440 34 2PY 0.26805 0.07892 0.13026 0.25974 0.08261 35 2PZ 0.00012 -0.03585 0.02246 -0.02594 0.00287 36 3S -0.89931 -1.29179 -0.51475 0.05213 -0.30717 37 3PX 0.21830 0.07100 0.06865 0.13413 0.17604 38 3PY 0.20866 0.50316 0.12059 -0.20737 0.05389 39 3PZ 0.06250 -0.14272 -0.05198 0.23356 0.04146 40 4XX 0.00951 0.01741 0.08848 -0.03217 -0.00977 41 4YY 0.01284 -0.16189 0.03181 0.26848 0.00511 42 4ZZ -0.02041 0.14398 -0.10583 -0.19093 0.00986 43 4XY -0.05327 0.06780 0.00531 -0.04901 -0.03825 44 4XZ 0.10442 -0.03340 0.04632 0.03128 0.21436 45 4YZ -0.10979 0.11203 -0.03923 -0.02168 -0.01085 46 6 H 1S 0.04231 0.06557 -0.03276 0.01349 -0.18674 47 2S -0.00252 0.09173 0.08641 -0.09847 0.12708 48 3PX 0.03927 -0.04166 0.02996 0.02977 0.02554 49 3PY -0.08037 0.13070 -0.10600 0.06404 -0.19813 50 3PZ -0.01228 -0.02814 0.00345 -0.00885 0.04594 51 7 H 1S 0.04659 -0.02321 0.16566 0.18153 0.02372 52 2S 0.16878 0.12767 -0.06803 0.03064 0.05082 53 3PX -0.05006 0.03250 -0.00147 -0.02236 -0.02607 54 3PY 0.05008 -0.13909 0.24204 0.05731 -0.02635 55 3PZ -0.01894 -0.00293 0.00553 -0.05022 -0.01196 56 8 H 1S 0.16429 0.08125 0.01927 0.00546 0.19020 57 2S 0.12861 0.14756 0.11140 0.04824 -0.02916 58 3PX -0.03351 0.00310 -0.03818 -0.00561 0.01948 59 3PY 0.06798 -0.09913 -0.10168 0.03913 0.22092 60 3PZ -0.05510 0.05669 -0.00086 0.02288 -0.05260 61 9 C 1S 0.03773 0.01874 0.01294 0.00786 0.00442 62 2S 0.26461 -0.32986 0.12143 -0.14984 -0.05575 63 2PX -0.18798 -0.26205 0.00234 -0.13454 -0.06082 64 2PY -0.08214 -0.12955 -0.03512 -0.07117 -0.06859 65 2PZ -0.07733 -0.15865 -0.03670 -0.11363 -0.01023 66 3S -2.19354 -0.02298 -0.56350 -0.31939 -0.15524 67 3PX -0.65164 0.33862 -0.03100 0.10304 0.01979 68 3PY -0.32035 0.10519 -0.17847 -0.17513 -0.19361 69 3PZ -0.30866 0.08237 -0.22823 0.03284 0.15050 70 4XX -0.13622 0.19706 -0.06725 0.06044 0.03134 71 4YY 0.05647 -0.10993 0.06750 -0.02451 0.13238 72 4ZZ 0.08531 -0.04200 0.00341 -0.01390 -0.15277 73 4XY -0.16176 0.20810 0.01048 0.07974 -0.11408 74 4XZ -0.09645 0.25846 0.04573 0.08764 0.16169 75 4YZ 0.04597 0.10037 -0.19977 -0.06534 0.03466 76 10 H 1S 0.13983 0.12289 -0.07250 0.00662 0.24272 77 2S 0.19270 -0.02774 0.07854 0.10168 -0.04569 78 3PX -0.04121 -0.09032 0.01417 0.09486 -0.19469 79 3PY -0.04704 -0.03320 0.03428 0.06128 -0.07040 80 3PZ -0.01326 -0.08309 0.02608 0.03280 -0.09024 81 11 H 1S 0.11489 0.16733 -0.07389 -0.01529 -0.19155 82 2S 0.17552 -0.03703 0.07433 0.00592 0.07252 83 3PX 0.02749 -0.08459 0.10199 -0.06580 0.16769 84 3PY 0.00294 -0.07115 0.04075 -0.04125 0.05152 85 3PZ -0.02970 -0.04128 0.08502 0.00437 0.08990 86 12 H 1S 0.05017 0.14091 0.23399 0.12585 0.02609 87 2S 0.22961 0.06394 0.00306 0.04195 0.02852 88 3PX 0.09780 -0.08343 -0.10525 -0.08865 -0.01632 89 3PY 0.09333 0.00241 -0.05393 -0.07256 0.03190 90 3PZ 0.08242 -0.02575 -0.08849 -0.02896 -0.02837 91 13 C 1S 0.05419 0.01520 0.00696 -0.00544 0.00381 92 2S 0.45618 0.24525 0.27604 -0.01380 0.03319 93 2PX 0.20406 -0.06497 -0.09730 0.00317 0.01462 94 2PY -0.05457 -0.00218 0.02389 0.02067 0.02065 95 2PZ -0.03259 0.00310 0.03487 0.00511 -0.01400 96 3S -2.38681 -0.94556 -0.72934 0.38718 -0.05641 97 3PX 0.41028 0.40313 0.03253 0.25247 0.06263 98 3PY -0.41768 -0.16757 -0.19868 -0.26387 0.00956 99 3PZ -0.13724 -0.28491 -0.44500 0.52803 -0.00678 100 4XX -0.00711 -0.03223 -0.16474 -0.02122 -0.00318 101 4YY 0.08277 -0.00145 0.05756 0.02799 -0.06301 102 4ZZ -0.06858 -0.00415 0.04756 -0.02574 0.06613 103 4XY 0.08031 0.16022 0.04323 -0.00649 -0.05261 104 4XZ 0.00593 0.10012 -0.00179 0.09039 0.04250 105 4YZ 0.12381 -0.13282 -0.24134 0.02938 -0.00558 106 14 H 1S 0.13135 0.04850 -0.06240 -0.15340 0.12769 107 2S 0.17723 0.08401 0.10872 -0.12713 -0.09111 108 3PX 0.02221 -0.09684 -0.09972 0.14612 0.17082 109 3PY -0.00162 0.04797 0.06107 0.01162 -0.04747 110 3PZ -0.02818 0.06376 0.02491 0.10403 -0.10125 111 15 H 1S 0.36182 0.02508 -0.14054 0.13872 -0.09507 112 2S 0.22682 0.02810 0.02320 0.12113 0.09577 113 3PX 0.01748 0.01565 -0.03282 -0.19391 -0.14568 114 3PY -0.11383 0.05111 0.08596 -0.10948 0.10202 115 3PZ -0.09222 0.03509 0.07243 -0.01922 0.04737 116 16 N 1S -0.10307 -0.05967 -0.03355 -0.02113 -0.01126 117 2S -1.56451 -1.01184 -0.58869 -0.39899 -0.18703 118 2PX 0.06624 0.19533 0.06349 0.11895 0.05971 119 2PY -0.00860 0.04469 -0.07348 -0.17733 -0.05599 120 2PZ 0.08076 -0.02457 -0.18880 0.22455 0.08796 121 3S 4.80606 2.93672 1.66993 1.07629 0.55990 122 3PX -0.33789 0.07828 -0.09609 -0.46207 -0.16622 123 3PY -0.25118 0.34454 0.19995 0.20231 0.24389 124 3PZ -0.89523 0.37128 0.23685 -0.19177 -0.19800 125 4XX -0.38288 -0.04550 -0.00768 0.10925 -0.01584 126 4YY -0.08126 -0.24470 -0.11195 0.25636 0.00664 127 4ZZ 0.01597 0.01384 -0.03881 -0.45923 -0.03836 128 4XY -0.07862 0.31023 0.06137 0.16730 -0.47394 129 4XZ -0.15007 0.26716 0.12879 0.02750 0.44622 130 4YZ 0.08049 0.19268 -0.59884 -0.03947 0.04658 131 17 H 1S 0.10095 0.03520 0.00013 -0.04056 0.02403 132 2S 0.07483 0.02513 0.02515 -0.00283 -0.03654 133 3PX -0.05279 -0.01694 -0.00837 -0.04744 0.00049 134 3PY 0.03609 0.04308 0.02254 -0.07784 -0.04964 135 3PZ -0.04850 0.02769 0.02785 -0.16009 -0.04496 136 18 O 1S -0.00726 0.00026 -0.01624 0.00538 0.00089 137 2S -0.18607 -0.04963 0.01196 0.18929 -0.01550 138 2PX 0.09473 0.03523 -0.09160 -0.02156 -0.00616 139 2PY 0.01812 0.01704 0.01673 -0.06462 0.01469 140 2PZ 0.04065 -0.00718 -0.02114 0.05062 -0.03098 141 3S 0.67330 0.16827 0.36341 -0.56484 0.01388 142 3PX -0.36729 -0.14462 -0.08053 0.22536 0.00053 143 3PY -0.10443 -0.04618 -0.10853 0.30551 -0.01342 144 3PZ -0.09356 0.04366 -0.03399 -0.00246 0.09304 145 4XX 0.08840 -0.07596 -0.14278 -0.05703 0.00229 146 4YY -0.07445 0.03925 0.06544 -0.17433 -0.06505 147 4ZZ -0.11900 0.01508 0.02288 0.30527 0.05512 148 4XY -0.28196 0.03621 0.07922 -0.00183 0.02727 149 4XZ 0.11260 0.04939 0.04147 0.15189 -0.02447 150 4YZ -0.14114 0.03475 0.05651 -0.06641 -0.02586 91 92 93 94 95 V V V V V Eigenvalues -- 1.68965 1.69920 1.72332 1.82408 1.82531 1 1 C 1S 0.01469 0.00328 0.02321 -0.00361 0.00342 2 2S -0.08218 0.06838 -0.08667 -0.01222 -0.06778 3 2PX 0.02679 -0.03226 -0.04217 -0.05338 0.02078 4 2PY -0.09671 -0.03503 -0.05077 0.04057 0.01162 5 2PZ 0.21829 -0.05211 0.26232 -0.00652 0.05554 6 3S -0.98616 0.02574 -1.12496 0.13547 -0.03341 7 3PX 0.28582 -0.44339 -0.40136 0.29979 -0.15570 8 3PY -0.40902 -0.47191 0.20470 -0.14468 -0.17962 9 3PZ 0.12279 -0.16433 0.24729 -0.08504 -0.06613 10 4XX -0.16187 -0.25559 0.01027 -0.04985 -0.09542 11 4YY 0.06956 0.17826 -0.04577 0.04014 0.07368 12 4ZZ 0.12482 0.07676 0.09963 0.00227 0.05370 13 4XY 0.20771 -0.20258 -0.22077 0.13603 -0.06155 14 4XZ -0.11621 0.07635 0.00944 0.10165 -0.06902 15 4YZ 0.15663 0.17321 -0.17958 -0.02030 -0.00394 16 2 H 1S 0.03315 0.23062 0.22301 -0.10547 0.11706 17 2S 0.08577 0.17004 0.14049 -0.04944 0.05845 18 3PX -0.02781 -0.03347 0.04310 -0.10510 0.17642 19 3PY 0.13174 0.00416 -0.02437 0.06746 -0.20893 20 3PZ -0.02000 0.18175 0.09981 0.03681 -0.02761 21 3 H 1S 0.20893 -0.00399 -0.09736 0.14648 -0.02666 22 2S 0.21239 -0.05230 0.01128 0.09422 -0.00090 23 3PX -0.00865 0.05416 -0.03221 -0.12476 0.18644 24 3PY -0.05866 0.09480 0.02387 -0.02804 0.27203 25 3PZ 0.19287 -0.00153 -0.12005 -0.01653 0.07424 26 4 H 1S -0.08574 -0.19477 0.15331 -0.05787 -0.06617 27 2S 0.04162 -0.12026 0.17290 -0.06626 -0.06255 28 3PX -0.04367 0.07659 0.10042 0.01387 -0.26354 29 3PY 0.00391 0.03772 -0.03823 0.02995 0.04554 30 3PZ -0.14259 -0.11193 0.09653 0.01306 -0.00695 31 5 C 1S 0.00826 0.01693 -0.00516 0.00078 0.00593 32 2S -0.06235 -0.19210 0.10892 -0.03349 0.03654 33 2PX 0.04340 -0.03751 -0.02332 0.00564 0.06298 34 2PY 0.13108 0.31471 -0.15544 0.00028 0.01988 35 2PZ -0.06364 -0.04592 -0.01015 -0.02420 -0.02926 36 3S -0.51881 -0.95270 0.55340 0.09892 -0.21365 37 3PX 0.28281 -0.45467 -0.22777 -0.03056 -0.36044 38 3PY 0.06384 0.08988 -0.15860 -0.04298 0.03145 39 3PZ -0.54292 -0.08553 -0.32570 0.16976 0.09310 40 4XX -0.27716 -0.09627 -0.09459 0.02664 0.08323 41 4YY 0.07162 0.20557 -0.06153 0.07551 0.03639 42 4ZZ 0.22651 -0.05362 0.12846 -0.08193 -0.10344 43 4XY -0.14676 0.11310 0.05721 0.01257 -0.10421 44 4XZ 0.11474 -0.23881 -0.14453 0.01845 -0.15533 45 4YZ 0.19136 -0.01547 0.12237 -0.01355 0.05031 46 6 H 1S 0.06981 0.25317 0.08530 -0.01911 0.11203 47 2S 0.06679 0.19609 0.06789 -0.03638 0.11557 48 3PX -0.04912 0.03726 -0.01615 -0.21388 0.18906 49 3PY -0.00139 0.16481 0.08787 0.04178 0.00549 50 3PZ 0.11828 -0.01353 0.00692 0.28561 -0.18475 51 7 H 1S -0.18991 0.03994 -0.14680 0.06751 0.10919 52 2S -0.06048 0.11306 -0.12484 0.03521 0.03236 53 3PX -0.06025 0.08398 0.05698 0.37114 -0.13085 54 3PY -0.19235 0.01407 -0.08896 0.02720 -0.02466 55 3PZ -0.00530 -0.02227 0.02502 -0.01366 -0.07061 56 8 H 1S 0.20238 -0.03541 -0.03522 -0.00168 -0.17753 57 2S 0.16366 -0.00214 -0.08352 -0.06960 -0.06102 58 3PX 0.03060 -0.01412 0.05355 -0.17870 0.18152 59 3PY 0.20532 -0.07019 0.00283 -0.02978 0.02796 60 3PZ 0.02212 0.06205 0.04904 -0.35951 0.12157 61 9 C 1S 0.00349 -0.01139 -0.00457 0.00006 -0.00161 62 2S 0.17316 0.17801 0.00802 0.00642 0.02634 63 2PX 0.10153 0.22560 0.05470 0.01965 -0.00828 64 2PY 0.01296 0.09487 0.06098 -0.01440 0.03145 65 2PZ 0.00097 0.16166 0.03174 -0.02504 0.03999 66 3S -0.24814 0.97164 0.47102 -0.02800 0.05968 67 3PX 0.20614 0.06832 0.00752 -0.13872 0.20314 68 3PY -0.27776 -0.19798 0.49018 0.07466 -0.17323 69 3PZ -0.49108 0.33470 -0.24123 0.15866 -0.20467 70 4XX 0.06017 -0.06117 -0.02496 0.07556 -0.07994 71 4YY 0.00504 0.06515 -0.09224 -0.05221 0.06630 72 4ZZ -0.08343 -0.04254 0.10693 -0.02552 -0.00533 73 4XY 0.02318 -0.24047 0.15038 -0.06011 0.01347 74 4XZ -0.08190 0.00380 -0.22967 -0.03854 0.02140 75 4YZ -0.36683 -0.00643 0.03838 0.07261 -0.10887 76 10 H 1S -0.12062 0.05630 -0.15334 0.05700 -0.06127 77 2S -0.08532 -0.02294 -0.17733 0.04853 -0.05730 78 3PX 0.06666 -0.08051 0.07221 0.19599 0.14386 79 3PY 0.13035 -0.01342 -0.03779 -0.29744 -0.21436 80 3PZ 0.08879 -0.00496 0.04336 -0.10616 -0.02764 81 11 H 1S -0.06034 -0.15127 0.13541 0.05347 -0.09075 82 2S -0.04037 -0.18880 0.09891 0.01201 -0.03261 83 3PX 0.00023 0.06886 -0.08221 -0.14454 -0.18765 84 3PY 0.04040 0.04732 -0.05132 -0.01389 0.06046 85 3PZ 0.12138 -0.02116 -0.03077 0.24763 0.27640 86 12 H 1S 0.12927 -0.11774 -0.08181 -0.11143 0.11618 87 2S 0.19023 -0.10961 -0.06798 -0.04333 0.08658 88 3PX -0.08167 0.08244 0.06161 0.04580 -0.02831 89 3PY -0.08189 0.05447 -0.06389 0.22732 0.26758 90 3PZ -0.06499 -0.00112 0.10354 -0.24209 -0.17912 91 13 C 1S -0.02250 0.00002 0.00592 0.00366 -0.00610 92 2S -0.03967 -0.09554 -0.02174 0.06117 -0.05988 93 2PX -0.18819 0.05917 0.13225 0.02788 -0.08319 94 2PY 0.08913 -0.05486 -0.00842 -0.02344 -0.08216 95 2PZ 0.07742 -0.02335 -0.07438 0.07981 -0.02413 96 3S 1.43952 0.00221 -0.22345 -0.09655 0.15083 97 3PX -0.51526 -0.21132 0.19730 -0.11606 0.23875 98 3PY 0.09038 -0.57021 0.15960 0.19175 0.47396 99 3PZ -0.03944 -0.05433 -0.18821 -0.30063 0.13556 100 4XX -0.04415 0.01327 -0.00845 -0.05695 0.14744 101 4YY -0.02958 0.07368 -0.02460 -0.15198 -0.19664 102 4ZZ 0.03498 -0.07348 0.04322 0.21667 0.03957 103 4XY -0.06585 0.08599 -0.26462 -0.07828 0.08507 104 4XZ 0.06184 -0.18832 0.19737 -0.04131 0.13954 105 4YZ -0.12043 -0.24672 -0.03921 -0.01615 0.15902 106 14 H 1S -0.06250 -0.23162 0.06522 0.15826 0.21795 107 2S -0.18690 -0.13363 0.08284 0.05143 0.09846 108 3PX 0.08354 -0.02694 0.26778 0.01280 -0.07239 109 3PY 0.00785 0.06686 -0.02742 -0.06725 -0.11325 110 3PZ 0.02627 0.12163 0.09152 0.10257 -0.03643 111 15 H 1S -0.15913 0.00689 -0.06994 -0.17523 0.01820 112 2S -0.18499 0.01049 0.00145 -0.06712 -0.02719 113 3PX -0.00356 0.08368 -0.26383 0.01149 -0.06507 114 3PY -0.00810 0.04007 -0.06710 -0.12862 -0.09385 115 3PZ 0.04277 0.00436 0.00187 0.07746 -0.02688 116 16 N 1S -0.01177 0.00213 -0.00584 0.01052 0.00199 117 2S -0.06512 -0.11847 -0.27246 -0.00958 -0.05838 118 2PX 0.22378 -0.39026 -0.25208 -0.01410 -0.04041 119 2PY -0.22754 -0.44607 0.29063 -0.01961 -0.03506 120 2PZ -0.40904 -0.04132 -0.32456 0.02296 -0.06748 121 3S 0.31070 0.13891 0.56245 -0.17421 0.06297 122 3PX -1.25401 1.40042 0.90635 -0.00054 0.03239 123 3PY 0.88636 1.62603 -1.13532 -0.03771 0.12005 124 3PZ 1.61128 0.13789 1.21979 -0.10523 0.16859 125 4XX -0.13314 -0.16092 -0.06316 -0.00730 -0.01880 126 4YY 0.03431 0.17013 -0.05071 0.02698 0.00349 127 4ZZ 0.05892 -0.00513 0.09213 0.01763 0.02752 128 4XY -0.05362 -0.01464 -0.06938 0.00065 -0.01075 129 4XZ -0.09753 -0.05878 0.04395 0.01365 0.00953 130 4YZ 0.05767 0.00875 -0.00700 0.00302 -0.00860 131 17 H 1S -0.11651 0.06407 0.01462 -0.05622 -0.00839 132 2S -0.08759 0.15635 -0.03709 0.01250 -0.06055 133 3PX -0.00937 0.01082 -0.16101 -0.09473 -0.04497 134 3PY -0.03348 0.03187 -0.01872 0.03579 0.02636 135 3PZ -0.01716 -0.00231 -0.16992 -0.02552 0.01414 136 18 O 1S -0.00579 0.00398 0.00844 -0.00153 0.00921 137 2S -0.02471 0.24299 0.17202 -0.00878 -0.06307 138 2PX -0.04937 -0.10354 -0.08188 -0.03534 0.08133 139 2PY -0.02090 -0.02330 -0.04124 -0.01221 0.06393 140 2PZ 0.02600 -0.05191 -0.01161 -0.02805 0.08396 141 3S 0.08590 -0.29086 -0.36561 0.12420 -0.19765 142 3PX 0.15962 0.05317 0.27274 0.05777 0.08386 143 3PY 0.09273 -0.01933 0.11124 -0.02694 -0.06759 144 3PZ -0.09625 0.03953 0.11321 0.01245 -0.03599 145 4XX -0.01169 -0.05925 -0.03204 -0.02461 -0.03909 146 4YY -0.02370 0.04604 -0.05235 0.05498 0.01574 147 4ZZ 0.00229 0.18490 0.20058 -0.01089 -0.01758 148 4XY 0.08478 -0.05235 -0.05936 -0.01598 0.14675 149 4XZ -0.03031 0.11400 0.16884 -0.03486 0.09210 150 4YZ -0.00477 -0.06242 -0.08845 0.00873 0.04902 96 97 98 99 100 V V V V V Eigenvalues -- 1.83679 1.85789 1.86331 1.87876 1.89290 1 1 C 1S 0.00351 -0.00858 -0.02599 -0.00389 0.01037 2 2S -0.00590 -0.01675 -0.01073 -0.03474 0.03009 3 2PX -0.00461 -0.02057 0.00448 0.06012 -0.06180 4 2PY -0.03065 0.07127 0.00516 -0.06716 -0.08066 5 2PZ 0.01575 0.01183 -0.07789 -0.00120 0.07868 6 3S -0.05098 0.04807 0.56506 0.02196 -0.67770 7 3PX 0.03240 0.11232 -0.02730 -0.10726 0.01969 8 3PY 0.13247 -0.17483 0.08596 0.15652 -0.00541 9 3PZ -0.00628 0.02737 -0.24570 0.10846 0.41059 10 4XX 0.03959 -0.06505 0.02426 0.18976 0.25523 11 4YY -0.09442 0.22270 -0.04534 -0.16152 -0.08817 12 4ZZ 0.07666 -0.20573 -0.07649 -0.05536 -0.19555 13 4XY -0.00654 0.08194 -0.04462 -0.13963 0.00966 14 4XZ -0.01969 0.07207 0.00091 -0.20962 0.20613 15 4YZ -0.00058 -0.09558 0.06399 0.13338 0.21963 16 2 H 1S -0.02181 -0.01968 -0.05417 0.05460 -0.20144 17 2S -0.01494 -0.00076 0.01753 -0.02927 0.11653 18 3PX 0.15331 0.10340 -0.00228 0.17496 -0.09583 19 3PY -0.30941 -0.14432 -0.04865 -0.16535 -0.19037 20 3PZ -0.06453 -0.09744 0.02777 -0.13081 -0.03775 21 3 H 1S -0.03409 0.11984 -0.10412 -0.26445 -0.01768 22 2S 0.01494 0.03162 0.02812 0.02771 0.07753 23 3PX 0.18239 0.07270 0.04153 0.23525 -0.00825 24 3PY 0.24147 0.27741 -0.02707 -0.05741 0.02215 25 3PZ 0.08678 0.03622 0.02139 0.09474 -0.09491 26 4 H 1S 0.09384 -0.21130 -0.02622 0.14584 0.13621 27 2S 0.02381 0.00882 0.02366 0.00417 0.04109 28 3PX -0.33290 -0.26767 0.01302 -0.03609 -0.12261 29 3PY -0.03020 0.14215 -0.01993 -0.10911 -0.08339 30 3PZ -0.01246 0.04142 0.00531 -0.11044 -0.19630 31 5 C 1S 0.00368 -0.01724 0.01247 0.00705 0.02100 32 2S 0.01212 0.02472 -0.00465 -0.03747 0.03976 33 2PX 0.03825 -0.01924 -0.02436 0.04236 -0.08338 34 2PY 0.01221 -0.05964 0.03936 0.03131 0.11229 35 2PZ 0.02852 0.03162 0.09498 -0.04140 -0.07175 36 3S -0.06959 0.25182 -0.16967 -0.15155 -0.86123 37 3PX -0.19582 0.11274 0.04465 -0.01171 0.19340 38 3PY -0.04213 0.00216 -0.01840 0.16406 0.50042 39 3PZ -0.17047 -0.04425 -0.22193 0.11721 0.11966 40 4XX -0.07534 -0.00237 -0.24652 0.11994 0.22463 41 4YY 0.06475 -0.22858 0.12578 0.00105 -0.22018 42 4ZZ 0.02857 0.13188 0.18821 -0.09659 0.00714 43 4XY -0.07204 0.06279 0.06987 -0.16534 0.20569 44 4XZ -0.10532 0.04705 0.02275 -0.07024 0.15821 45 4YZ -0.01600 -0.06191 -0.26806 0.04582 0.14032 46 6 H 1S 0.14685 -0.07453 0.12871 0.07078 -0.25179 47 2S 0.06660 -0.01359 -0.00530 -0.08491 0.07938 48 3PX -0.11523 -0.03687 0.04444 0.11825 -0.16179 49 3PY 0.04451 -0.04197 0.00349 -0.08337 -0.02387 50 3PZ 0.29907 0.01780 0.06706 -0.06475 -0.08320 51 7 H 1S -0.03867 -0.15005 -0.20172 0.10874 0.13900 52 2S -0.04924 0.04051 -0.02077 -0.00834 0.05480 53 3PX 0.34438 -0.00646 -0.09763 0.02190 -0.01883 54 3PY 0.02486 -0.00721 0.11512 -0.06995 -0.15821 55 3PZ 0.04676 0.07542 0.16989 -0.08432 -0.09343 56 8 H 1S -0.04796 0.05494 0.22670 -0.12725 0.10896 57 2S -0.00908 0.00969 -0.03769 -0.00158 0.04952 58 3PX -0.09450 -0.03243 -0.07892 0.13334 -0.11730 59 3PY -0.01268 -0.01423 -0.01755 0.06053 -0.11292 60 3PZ -0.24984 0.00464 0.18624 -0.05865 -0.07691 61 9 C 1S -0.00229 0.01286 0.00195 0.01499 -0.00670 62 2S -0.01425 0.05193 -0.02907 0.06169 0.06932 63 2PX -0.00429 -0.07017 -0.04358 0.04193 -0.00897 64 2PY 0.03292 0.03696 -0.05143 -0.09193 -0.04284 65 2PZ -0.02269 0.01297 0.09252 -0.04627 0.05188 66 3S 0.07188 -0.40332 0.04801 -0.42138 -0.19196 67 3PX 0.11169 -0.06003 0.12289 -0.39931 -0.17540 68 3PY -0.21247 -0.08660 0.11357 0.28301 0.09449 69 3PZ 0.07852 -0.11613 -0.23171 0.11630 -0.28275 70 4XX 0.02913 -0.23458 -0.12168 0.28575 -0.24268 71 4YY 0.09239 0.18866 -0.21060 -0.25954 -0.07397 72 4ZZ -0.12551 0.08190 0.35254 0.02264 0.19955 73 4XY -0.01717 0.14088 0.02287 -0.07325 -0.16947 74 4XZ 0.03067 0.09835 0.14962 -0.07657 -0.24213 75 4YZ -0.00703 -0.00623 -0.07702 0.10733 -0.18126 76 10 H 1S 0.08287 -0.02291 -0.27429 0.10187 -0.24498 77 2S 0.01588 0.02062 -0.02961 0.02025 0.07248 78 3PX -0.12217 -0.01501 -0.17546 0.05986 -0.02377 79 3PY 0.27916 0.00650 -0.07519 -0.08703 -0.04684 80 3PZ 0.01130 0.04365 0.14451 -0.04451 0.14603 81 11 H 1S -0.11644 -0.07727 0.15843 0.31742 0.06145 82 2S -0.05258 0.02861 -0.01942 0.00631 0.09569 83 3PX 0.14176 -0.13630 0.05515 0.09568 0.05327 84 3PY 0.02809 0.09292 -0.09489 -0.13332 -0.00173 85 3PZ -0.26878 0.04203 0.06327 0.02221 0.10488 86 12 H 1S 0.01937 0.21993 0.14996 -0.24728 -0.03155 87 2S 0.03759 -0.01597 -0.00905 -0.04303 0.05526 88 3PX -0.01144 -0.06906 -0.03943 0.05840 0.05503 89 3PY -0.18575 0.16111 -0.04506 -0.12210 -0.01860 90 3PZ 0.12358 0.07902 0.17322 -0.10079 0.09135 91 13 C 1S -0.00786 0.02272 0.01193 -0.00068 0.01787 92 2S -0.02417 0.13318 0.08385 0.23255 -0.05784 93 2PX -0.07063 0.19118 0.02181 0.08446 0.03663 94 2PY -0.02256 0.04773 -0.08260 0.03247 -0.10167 95 2PZ -0.01761 0.05612 0.08707 0.10457 -0.08675 96 3S 0.24601 -0.63115 -0.29149 -0.63172 -0.72048 97 3PX 0.12368 -0.12219 0.00758 -0.41346 0.43233 98 3PY 0.23391 -0.46133 0.31440 -0.34318 -0.21842 99 3PZ 0.23621 -0.50001 -0.20862 -0.55164 -0.29270 100 4XX 0.08084 -0.21700 0.00360 -0.27164 0.06456 101 4YY -0.09401 0.21920 -0.33570 -0.00303 -0.04978 102 4ZZ 0.00016 0.02460 0.37280 0.15621 -0.02963 103 4XY 0.03873 -0.17751 -0.02410 -0.02564 0.25193 104 4XZ 0.08166 -0.15219 -0.14319 -0.08418 0.19363 105 4YZ 0.12359 -0.25541 0.05404 -0.31309 -0.17116 106 14 H 1S 0.09753 -0.21854 0.35296 -0.08713 0.03166 107 2S 0.00672 0.02353 0.01760 0.09684 0.04940 108 3PX -0.02194 0.10835 -0.08066 0.05908 -0.04888 109 3PY -0.05344 0.13579 -0.15728 0.04886 0.01255 110 3PZ 0.00265 0.14006 0.12031 0.11035 0.08480 111 15 H 1S 0.04039 -0.08657 -0.24265 -0.24063 0.01770 112 2S 0.03628 -0.06505 0.02323 0.06678 -0.02298 113 3PX -0.04237 0.02016 0.05870 0.10379 -0.10072 114 3PY -0.08757 0.08110 -0.19614 -0.00321 0.03615 115 3PZ -0.03801 0.08750 0.11387 0.14250 0.02851 116 16 N 1S 0.01439 -0.03415 0.02249 -0.03015 -0.12377 117 2S -0.02568 -0.01948 -0.01843 -0.12262 -0.29671 118 2PX 0.00591 0.03208 -0.03555 0.12752 -0.13165 119 2PY -0.02850 0.13058 -0.07449 -0.02588 -0.06226 120 2PZ -0.03343 0.06771 0.12709 0.04082 -0.04573 121 3S -0.20915 0.66438 -0.34688 0.80930 2.68378 122 3PX -0.09827 0.10182 0.09723 -0.10007 0.47712 123 3PY 0.08011 -0.37948 0.15466 0.05635 0.22397 124 3PZ 0.08636 -0.16470 -0.41533 -0.09080 0.17189 125 4XX -0.00521 0.01684 0.02216 -0.01645 -0.10893 126 4YY 0.02459 -0.07650 0.04067 -0.04837 -0.15436 127 4ZZ 0.03340 -0.06495 0.02192 -0.04754 -0.16371 128 4XY 0.02520 -0.02542 -0.00589 -0.02970 -0.03856 129 4XZ 0.00924 -0.04616 0.02694 -0.04762 -0.01729 130 4YZ -0.01306 0.01402 0.00533 0.00616 0.01088 131 17 H 1S 0.00696 0.03146 -0.06862 -0.07740 0.05387 132 2S -0.03798 0.03474 -0.04029 0.04571 0.01269 133 3PX -0.03706 0.01967 -0.12333 -0.01318 0.03816 134 3PY 0.02364 -0.04067 0.04784 -0.03526 0.01585 135 3PZ -0.00701 -0.04224 0.01086 -0.03194 0.02922 136 18 O 1S 0.00894 -0.02277 -0.00387 -0.03107 0.00501 137 2S -0.00594 0.10567 -0.04700 -0.13206 -0.03724 138 2PX 0.04761 -0.13089 -0.04031 -0.07057 0.07834 139 2PY 0.01552 -0.10907 0.01338 -0.05360 0.04061 140 2PZ 0.05975 -0.10001 -0.01884 -0.06664 0.03914 141 3S -0.23879 0.36890 0.16481 0.90473 0.05219 142 3PX 0.09324 -0.12052 0.09039 -0.21661 -0.16620 143 3PY 0.01642 0.11293 -0.08224 0.01291 -0.04648 144 3PZ -0.04123 0.07493 0.00561 -0.04064 0.01191 145 4XX -0.02628 0.13065 -0.03401 0.00464 0.11689 146 4YY 0.00388 -0.04751 0.06190 -0.01227 -0.07498 147 4ZZ 0.03380 -0.10759 -0.05767 -0.15812 -0.05747 148 4XY 0.05498 -0.28021 0.05474 -0.15290 0.03365 149 4XZ 0.06297 -0.10074 -0.04533 -0.12504 0.14323 150 4YZ 0.07772 -0.12044 -0.02153 -0.07422 -0.08051 101 102 103 104 105 V V V V V Eigenvalues -- 1.90832 1.91280 1.91713 1.93144 1.93508 1 1 C 1S 0.00070 0.00499 0.00163 -0.00197 0.00786 2 2S 0.02267 -0.02294 -0.01039 -0.03475 -0.01270 3 2PX 0.00430 -0.07684 0.08606 -0.15904 0.01549 4 2PY -0.12343 -0.01663 0.05757 0.03788 0.08481 5 2PZ -0.01636 0.04830 0.05380 0.02634 0.10185 6 3S -0.16472 -0.23574 -0.20371 0.04075 -0.44434 7 3PX -0.05157 0.37579 -0.38710 0.63167 -0.04941 8 3PY 0.58156 0.02450 -0.38884 -0.15315 -0.39861 9 3PZ 0.31898 0.18385 0.13629 -0.00916 0.23553 10 4XX 0.34554 0.10605 -0.09407 -0.01297 -0.10206 11 4YY -0.25063 -0.02377 0.27935 0.05173 0.34763 12 4ZZ -0.13538 -0.07896 -0.22711 -0.04621 -0.27767 13 4XY -0.07254 0.10604 -0.15739 0.35869 -0.02145 14 4XZ 0.00734 0.11961 -0.16476 0.23473 -0.03515 15 4YZ 0.10468 -0.00562 0.06420 0.00360 0.06786 16 2 H 1S -0.17764 -0.19553 0.31012 -0.33587 0.14734 17 2S 0.00273 -0.02906 0.01701 -0.01121 0.01850 18 3PX -0.05907 -0.07824 0.06091 -0.25296 0.09396 19 3PY -0.04816 0.02680 0.26400 -0.01221 0.15584 20 3PZ -0.06343 -0.05110 -0.04083 0.08262 -0.12444 21 3 H 1S -0.24788 0.14373 -0.13099 0.36126 0.05129 22 2S -0.00209 0.05498 0.00904 0.04872 0.07196 23 3PX 0.00028 -0.09657 0.03095 -0.25887 0.06757 24 3PY -0.19699 -0.09914 -0.09318 0.10675 0.21409 25 3PZ -0.08309 -0.01909 -0.05652 -0.11401 -0.06644 26 4 H 1S 0.33976 0.03850 -0.25778 -0.09382 -0.26522 27 2S 0.07570 0.01926 0.00856 0.00086 0.03703 28 3PX 0.08987 0.06960 0.27974 -0.20918 0.00875 29 3PY -0.14581 -0.02880 0.11283 0.05666 0.20281 30 3PZ -0.08855 -0.06066 0.00179 -0.01148 0.13035 31 5 C 1S 0.00549 -0.00134 0.00282 0.00004 0.00719 32 2S -0.01694 -0.02741 -0.00749 -0.00560 -0.02852 33 2PX 0.05791 0.01411 0.09462 0.13288 -0.03970 34 2PY 0.05857 0.01916 0.04296 -0.00668 0.09393 35 2PZ 0.14325 -0.02267 -0.06301 0.00384 0.07559 36 3S -0.27493 -0.01799 -0.28631 -0.00142 -0.40983 37 3PX -0.27744 -0.26907 -0.39544 -0.46899 0.17976 38 3PY 0.15654 0.05904 0.28050 0.02705 0.28833 39 3PZ -0.72566 0.04675 0.30426 0.03143 -0.23211 40 4XX -0.22136 0.10663 0.26935 0.04030 -0.04771 41 4YY -0.16203 -0.08323 -0.22870 -0.00098 -0.27884 42 4ZZ 0.37210 -0.03950 -0.07972 -0.03771 0.29422 43 4XY -0.09721 0.00646 -0.15205 -0.15161 0.02200 44 4XZ -0.24059 -0.07188 -0.19710 -0.30530 0.06537 45 4YZ -0.09647 0.03520 0.04689 -0.02041 -0.02088 46 6 H 1S 0.39002 0.04757 0.11486 0.27521 -0.02849 47 2S 0.02962 0.04589 0.00895 -0.01136 0.04922 48 3PX 0.10853 0.06525 0.04882 0.27246 -0.02559 49 3PY -0.08278 0.04090 -0.10297 -0.12475 -0.11984 50 3PZ 0.21911 -0.17727 0.08150 -0.00979 0.10786 51 7 H 1S -0.41786 0.04905 0.14988 0.01933 -0.19323 52 2S -0.03652 -0.00060 0.07284 0.00678 0.03981 53 3PX 0.12271 -0.13403 0.26220 0.09979 -0.07432 54 3PY 0.03027 -0.06196 -0.06538 0.02786 0.07288 55 3PZ 0.22488 -0.05559 -0.05818 0.01343 0.17838 56 8 H 1S 0.00112 -0.14380 -0.35159 -0.26952 0.12881 57 2S 0.03947 -0.00977 0.01235 -0.03545 0.05841 58 3PX 0.06742 0.06971 0.10651 0.27043 -0.05075 59 3PY -0.03254 -0.04621 -0.02033 0.10977 -0.13277 60 3PZ 0.11726 0.08119 -0.23180 0.05306 0.17036 61 9 C 1S 0.00578 0.00420 0.01513 0.00384 0.01575 62 2S 0.00584 0.01450 0.04060 0.02703 0.06384 63 2PX -0.04560 -0.02896 -0.11292 0.00852 0.01837 64 2PY 0.05942 0.11726 -0.00370 -0.05865 -0.08914 65 2PZ -0.03718 -0.10642 0.05492 0.00758 -0.11323 66 3S -0.23520 -0.21316 -0.55954 -0.17331 -0.69004 67 3PX -0.00461 -0.18356 0.09124 -0.16355 -0.57644 68 3PY -0.47941 -0.48625 -0.20601 0.09525 0.09206 69 3PZ 0.10114 0.36348 -0.52192 0.01853 0.06286 70 4XX -0.10000 -0.08923 -0.20735 0.03696 0.09887 71 4YY 0.20509 0.37463 0.07235 -0.13900 -0.05764 72 4ZZ -0.09980 -0.30484 0.15959 0.09962 -0.05059 73 4XY -0.06098 -0.13661 0.07372 -0.02998 -0.21657 74 4XZ 0.05291 -0.02106 0.04671 -0.08524 -0.25249 75 4YZ -0.04283 0.06355 -0.19697 0.03096 0.11802 76 10 H 1S 0.12565 0.33886 -0.20634 -0.01928 0.15196 77 2S 0.06150 0.05427 0.00726 0.02430 0.04829 78 3PX 0.08618 0.04073 -0.12225 -0.09739 0.21408 79 3PY -0.07136 0.27978 0.08078 -0.08375 -0.00274 80 3PZ -0.05046 -0.08734 0.13760 0.03382 -0.06686 81 11 H 1S -0.23186 -0.33706 -0.04222 0.13261 0.14523 82 2S -0.04133 -0.00560 0.04357 -0.00468 0.07293 83 3PX -0.08931 -0.02417 0.00758 0.18042 0.19354 84 3PY 0.11110 0.18279 0.04264 -0.09079 -0.05205 85 3PZ 0.13325 -0.25542 0.02331 0.03795 -0.07087 86 12 H 1S 0.11783 -0.03052 0.32432 -0.09938 -0.27112 87 2S 0.01725 0.00738 0.04306 0.01862 0.02180 88 3PX -0.01090 0.03662 -0.05070 0.03047 0.10340 89 3PY 0.20272 0.07665 0.00529 -0.17937 -0.13610 90 3PZ -0.10344 -0.00464 0.19572 0.08578 -0.17567 91 13 C 1S 0.00412 0.01968 0.00979 0.00426 0.01110 92 2S 0.02323 0.19133 0.09093 0.04598 0.14129 93 2PX 0.00105 0.08748 0.01059 0.02182 0.00806 94 2PY 0.02078 -0.09695 -0.05109 0.01189 -0.02785 95 2PZ -0.07117 0.08297 -0.01318 0.00398 -0.02123 96 3S -0.34560 -0.89876 -0.66276 -0.20748 -0.91150 97 3PX 0.28025 0.08685 0.40998 -0.03579 0.23685 98 3PY -0.37578 0.25295 0.12106 -0.00943 -0.16039 99 3PZ 0.25996 -0.62321 -0.15211 -0.15274 -0.27165 100 4XX -0.03303 -0.10548 -0.05195 -0.05310 -0.09569 101 4YY 0.11235 -0.25587 -0.06192 0.02707 -0.01541 102 4ZZ -0.10634 0.33936 0.08021 0.01983 0.05130 103 4XY 0.15058 -0.10003 0.12834 -0.01484 0.14892 104 4XZ 0.09262 0.09894 0.14512 0.00843 0.16887 105 4YZ -0.03511 -0.11571 -0.01101 -0.01067 -0.03799 106 14 H 1S -0.15354 0.33771 0.16009 0.02490 0.06273 107 2S -0.02359 0.09354 0.07886 0.00669 0.08389 108 3PX -0.00546 -0.04614 -0.06048 0.03648 -0.14164 109 3PY 0.07061 -0.11002 -0.01827 0.01659 -0.00378 110 3PZ -0.02910 0.16104 -0.02984 -0.07847 -0.02366 111 15 H 1S 0.18087 -0.31391 -0.02120 -0.04955 -0.00994 112 2S 0.10402 0.07609 0.04164 0.01970 0.08894 113 3PX -0.05110 0.02175 -0.00957 -0.05775 -0.10850 114 3PY 0.06157 -0.17460 0.00686 0.08157 -0.02458 115 3PZ -0.03089 0.14713 0.04828 0.00969 0.02362 116 16 N 1S -0.05777 -0.04517 -0.07776 -0.01302 -0.10539 117 2S -0.09725 -0.22102 -0.20048 -0.03941 -0.29858 118 2PX 0.02332 -0.05765 0.05045 0.00208 0.01288 119 2PY -0.00646 0.02816 0.03953 -0.01075 0.02967 120 2PZ 0.04892 -0.01017 0.05577 0.01932 0.02528 121 3S 1.18765 1.19909 1.76659 0.29098 2.39319 122 3PX 0.07981 0.26388 0.01854 -0.01837 0.01831 123 3PY 0.08992 -0.23686 -0.05977 -0.04421 -0.08075 124 3PZ -0.10493 -0.02619 -0.13669 -0.07746 -0.05598 125 4XX -0.06764 -0.03593 -0.09902 -0.02158 -0.11773 126 4YY -0.06691 -0.05440 -0.08431 -0.03845 -0.10445 127 4ZZ -0.07575 -0.05526 -0.09224 0.01372 -0.14649 128 4XY 0.01054 0.01665 -0.02878 -0.04857 0.01095 129 4XZ -0.02026 -0.03255 -0.00667 0.03689 0.02419 130 4YZ -0.02028 0.02089 -0.00676 -0.00083 -0.08926 131 17 H 1S 0.02248 -0.14223 -0.03366 -0.04373 -0.00281 132 2S 0.00670 -0.03282 0.03321 0.00681 -0.02958 133 3PX 0.03872 -0.18025 -0.01526 -0.04486 -0.01443 134 3PY 0.01015 0.01336 0.00836 0.05888 -0.00530 135 3PZ -0.00892 -0.06118 -0.00845 0.01453 -0.01103 136 18 O 1S 0.00453 -0.01172 0.00406 -0.00413 -0.00112 137 2S -0.05518 -0.11984 -0.18167 -0.01907 -0.18600 138 2PX 0.07660 -0.04078 0.12149 -0.00615 0.06245 139 2PY -0.02287 0.00624 0.02217 -0.02533 0.04134 140 2PZ 0.02371 -0.02036 -0.01801 0.01455 0.03174 141 3S 0.00861 0.51340 0.21866 0.15458 0.45399 142 3PX -0.11971 0.02610 -0.20809 -0.00327 -0.17849 143 3PY 0.13584 -0.04642 -0.01210 0.03656 -0.06925 144 3PZ -0.04417 0.00030 0.09056 -0.08688 -0.04692 145 4XX 0.03542 -0.00673 0.03318 0.00183 -0.06291 146 4YY -0.04978 0.04310 0.01101 0.03795 -0.00286 147 4ZZ 0.01914 -0.12898 -0.09132 -0.05024 -0.00377 148 4XY -0.07456 0.05333 0.00707 -0.05171 0.08037 149 4XZ 0.04123 -0.02744 -0.06758 0.01577 0.01435 150 4YZ 0.01144 -0.10157 0.00471 0.00057 0.05601 106 107 108 109 110 V V V V V Eigenvalues -- 2.05323 2.11106 2.11946 2.14354 2.20435 1 1 C 1S -0.01282 0.02890 0.00644 0.02131 0.00255 2 2S -0.07083 -0.25715 -0.15635 0.04375 0.00880 3 2PX -0.06488 0.00215 -0.02054 -0.01128 0.04675 4 2PY 0.04218 -0.02422 -0.07116 -0.05739 -0.00484 5 2PZ -0.00750 0.24414 0.09013 0.08139 0.01230 6 3S 0.34078 -0.62709 -0.12235 -0.51134 -0.05998 7 3PX -0.12852 -0.03610 0.18369 -0.28356 -0.00142 8 3PY -0.10297 -0.04996 -0.39452 0.01146 0.20575 9 3PZ -0.21043 0.70952 0.13559 0.26657 0.09273 10 4XX -0.11164 0.16508 0.01953 0.07048 -0.00533 11 4YY -0.01536 0.16750 -0.05667 0.06775 0.08423 12 4ZZ 0.13752 -0.29801 0.06191 -0.13769 -0.08359 13 4XY -0.07866 -0.01347 0.04941 -0.06244 0.01600 14 4XZ 0.20918 0.00378 -0.01528 0.13400 -0.04069 15 4YZ -0.02874 0.00374 0.29833 0.03105 -0.12393 16 2 H 1S -0.01562 0.00839 -0.06954 -0.00606 0.00913 17 2S 0.05663 -0.10930 0.01196 0.17933 -0.06155 18 3PX 0.03873 0.04303 -0.04863 0.02730 0.02897 19 3PY 0.06632 -0.00485 0.16935 -0.00253 -0.04861 20 3PZ -0.14851 -0.14673 -0.15902 -0.15327 0.06340 21 3 H 1S 0.02609 -0.03152 0.03123 0.00111 0.01707 22 2S -0.04909 -0.07181 0.11176 -0.11513 -0.10202 23 3PX -0.00767 -0.01900 0.02513 0.03741 -0.02219 24 3PY 0.01232 -0.00582 0.16786 0.02150 -0.09765 25 3PZ 0.16698 -0.16627 -0.21660 0.05009 0.04140 26 4 H 1S -0.04539 -0.01918 -0.01463 0.00190 -0.03486 27 2S -0.08135 0.01434 -0.20422 0.07186 0.18220 28 3PX 0.13655 0.02612 -0.02426 -0.00407 -0.01583 29 3PY 0.00556 0.06173 -0.02787 0.00323 0.02577 30 3PZ 0.05049 -0.30680 0.17789 -0.09624 -0.18875 31 5 C 1S -0.00797 -0.02408 0.02400 -0.00080 -0.01261 32 2S 0.02095 0.23898 -0.08403 -0.16455 -0.04549 33 2PX -0.03695 0.00743 0.04888 -0.07096 -0.01757 34 2PY -0.04532 -0.21118 0.14049 0.08190 -0.04379 35 2PZ 0.01185 -0.03202 -0.06552 -0.02659 0.01970 36 3S 0.23295 0.49368 -0.53063 0.04659 0.35382 37 3PX -0.28371 0.02088 0.01397 -0.01275 0.63916 38 3PY -0.16239 -0.59310 0.44601 0.06927 -0.21582 39 3PZ -0.06987 -0.12558 -0.23360 -0.28196 -0.23363 40 4XX -0.05808 -0.14287 0.09861 -0.01722 -0.03097 41 4YY 0.10750 0.23598 -0.17255 0.04760 0.09667 42 4ZZ -0.05261 -0.13077 0.07832 0.00752 -0.06349 43 4XY 0.21012 -0.02981 -0.09583 0.14229 -0.39371 44 4XZ -0.09076 0.01017 0.00153 -0.00485 0.02049 45 4YZ 0.03333 0.14388 0.21293 0.22577 0.14005 46 6 H 1S 0.02655 -0.00332 -0.01921 -0.02716 0.01066 47 2S 0.09605 0.11793 0.07208 0.04153 -0.27680 48 3PX 0.03820 -0.05484 -0.04119 -0.02749 -0.13331 49 3PY -0.15343 0.11647 -0.15491 -0.23523 0.29872 50 3PZ 0.03242 0.04983 0.10077 0.08081 0.10119 51 7 H 1S -0.00808 0.01646 0.00791 -0.02132 0.00082 52 2S -0.04052 -0.04338 -0.12819 -0.16711 -0.20586 53 3PX 0.10080 -0.03251 -0.08429 0.11051 -0.19398 54 3PY 0.06890 0.33369 0.02724 0.16832 0.22951 55 3PZ 0.01805 -0.01424 -0.00444 -0.00064 0.00585 56 8 H 1S -0.01764 0.02159 -0.01590 0.01618 -0.04487 57 2S -0.09546 0.08897 0.02995 0.01984 0.43299 58 3PX 0.03321 0.03153 0.03386 -0.00890 -0.07860 59 3PY 0.16901 0.07416 -0.26336 -0.07077 -0.40234 60 3PZ 0.04802 0.05984 0.09023 0.10997 0.04966 61 9 C 1S -0.02930 -0.00031 -0.01719 -0.01510 0.00577 62 2S 0.21318 0.00300 0.08556 0.09163 -0.02991 63 2PX 0.18567 0.00032 0.14129 0.08996 -0.00757 64 2PY 0.10287 0.05391 0.00845 0.07101 -0.03030 65 2PZ 0.11890 -0.04293 0.02307 0.06202 -0.04460 66 3S 0.73246 0.00151 0.43147 0.43614 -0.16161 67 3PX 0.39118 0.05100 0.49567 0.34719 -0.25850 68 3PY 0.36203 0.27492 -0.05439 0.03748 0.21008 69 3PZ 0.45490 -0.27841 0.01635 0.11979 -0.03041 70 4XX -0.02879 0.02458 0.30878 0.14407 -0.14213 71 4YY -0.03232 0.13928 -0.14175 -0.09084 0.13580 72 4ZZ 0.02218 -0.16233 -0.17570 -0.06435 0.01127 73 4XY 0.17905 0.22606 0.01989 0.05142 0.08497 74 4XZ 0.22637 -0.18000 0.08410 0.06399 -0.04492 75 4YZ 0.21183 0.01319 -0.11957 -0.00161 0.06088 76 10 H 1S 0.02837 -0.00800 0.01829 0.00179 0.00198 77 2S 0.06801 -0.17592 -0.06861 -0.01998 -0.02060 78 3PX 0.00247 -0.19509 -0.25114 -0.17263 0.07531 79 3PY -0.07339 -0.17433 0.04340 -0.04621 -0.06202 80 3PZ -0.06712 -0.12636 -0.06350 -0.05676 -0.01941 81 11 H 1S 0.00004 -0.00171 -0.01739 0.03408 -0.02369 82 2S 0.09271 0.15890 -0.07417 -0.10361 0.20249 83 3PX 0.00376 0.15312 -0.27252 -0.21484 0.22929 84 3PY -0.04350 0.08421 -0.07733 -0.03838 0.05729 85 3PZ -0.10939 0.19932 -0.03238 -0.04005 0.09563 86 12 H 1S 0.04443 0.00885 -0.00241 -0.01647 0.03650 87 2S -0.12355 0.02927 0.17502 0.10580 -0.20511 88 3PX -0.28444 0.01091 0.12843 0.02933 -0.09649 89 3PY -0.19261 -0.10662 0.09415 0.04524 -0.14129 90 3PZ -0.24555 0.11618 0.08703 0.05742 -0.05899 91 13 C 1S 0.02702 -0.00242 -0.03215 0.01761 -0.01246 92 2S -0.17293 0.04098 0.07887 0.14022 0.06860 93 2PX 0.03390 -0.02444 -0.20596 -0.00698 -0.01094 94 2PY -0.18416 0.03693 -0.05293 0.03173 0.06349 95 2PZ -0.10199 -0.03197 0.08159 -0.16150 0.00880 96 3S -0.60200 -0.03351 0.78165 -0.79032 0.31870 97 3PX 0.29044 -0.03400 -0.57784 -0.28491 -0.20775 98 3PY -0.16375 0.49641 0.50645 -0.80676 -0.60987 99 3PZ -0.72745 -0.42697 -0.23678 0.66864 0.25873 100 4XX 0.30892 0.01902 0.28750 -0.02416 0.25431 101 4YY -0.14086 0.15929 -0.17716 -0.06188 -0.35705 102 4ZZ -0.11775 -0.19031 -0.16103 0.10620 0.06713 103 4XY 0.14311 -0.19294 -0.04214 -0.13202 0.08646 104 4XZ 0.14239 0.17343 -0.16733 -0.00572 -0.08216 105 4YZ -0.23860 0.00042 -0.02540 -0.11320 -0.08522 106 14 H 1S 0.12201 0.05281 0.09130 -0.09018 0.03877 107 2S -0.05432 0.27436 0.10635 -0.28728 -0.51778 108 3PX -0.00234 -0.12145 0.30742 0.02007 0.26378 109 3PY -0.03543 0.09879 -0.12266 -0.07093 -0.13287 110 3PZ 0.24120 0.27272 0.15755 -0.43109 -0.22011 111 15 H 1S -0.03127 -0.02539 -0.08618 0.15569 -0.01843 112 2S -0.28462 -0.25963 -0.24375 0.51915 0.23396 113 3PX -0.11152 0.18262 0.13357 0.16047 -0.03090 114 3PY 0.00605 -0.31347 -0.13091 0.26418 0.32060 115 3PZ 0.01050 -0.15418 -0.05835 -0.02513 0.08750 116 16 N 1S 0.04404 -0.00438 0.01358 0.00689 0.00962 117 2S 0.13669 -0.01767 0.14426 -0.16804 0.07692 118 2PX 0.02902 -0.00028 0.01910 -0.06830 0.02087 119 2PY 0.00620 -0.00494 0.04862 -0.02722 -0.01272 120 2PZ -0.02675 0.01258 -0.01659 0.07294 0.01004 121 3S -0.91859 0.11859 -0.50565 0.22200 -0.28066 122 3PX 1.24330 -0.08463 -0.37830 0.59223 -0.39857 123 3PY -0.01528 -1.04901 0.95206 0.37219 -0.17306 124 3PZ 0.16813 1.07283 0.92986 0.36295 0.05186 125 4XX 0.18643 -0.04588 -0.31850 -0.11357 0.03084 126 4YY -0.00506 -0.33692 0.27788 0.04052 -0.08060 127 4ZZ -0.03612 0.36989 0.07219 0.16384 0.06733 128 4XY -0.28046 -0.01111 -0.02175 0.01881 0.07906 129 4XZ -0.27157 0.01608 0.05957 -0.22462 0.01646 130 4YZ -0.05087 -0.07923 -0.18624 -0.07860 0.00846 131 17 H 1S 0.07668 0.04933 0.27210 -0.63288 0.06679 132 2S 0.04345 -0.00397 -0.01125 0.05548 -0.01905 133 3PX 0.12828 0.06160 0.14659 -0.22850 -0.03136 134 3PY -0.00914 -0.10768 0.07414 -0.17723 0.09659 135 3PZ 0.06392 -0.02276 0.06320 -0.05497 -0.05151 136 18 O 1S -0.00292 0.00170 0.00332 -0.03413 0.00816 137 2S -0.14615 -0.03657 0.07171 -0.31142 -0.04155 138 2PX 0.12501 -0.00804 0.00875 -0.09446 0.06275 139 2PY 0.05550 0.04249 0.07064 -0.11197 0.00982 140 2PZ 0.02089 -0.02994 -0.03013 0.14418 -0.01368 141 3S 0.39717 0.05942 -0.08609 1.00206 0.08464 142 3PX -0.42542 -0.06269 -0.10627 0.14376 -0.07976 143 3PY -0.11114 -0.17976 -0.29863 0.40941 0.12297 144 3PZ 0.06319 0.16315 0.09750 -0.59266 -0.00497 145 4XX 0.35496 -0.02447 0.12288 -0.15782 0.23994 146 4YY -0.17018 0.05764 -0.02663 -0.07388 -0.13920 147 4ZZ -0.27395 -0.04470 -0.04739 -0.05014 -0.03587 148 4XY -0.07678 0.08485 -0.17966 0.33925 -0.23703 149 4XZ 0.13962 -0.04310 0.05523 0.03945 -0.00376 150 4YZ -0.22749 0.02124 0.10813 -0.37491 -0.07241 111 112 113 114 115 V V V V V Eigenvalues -- 2.22426 2.23109 2.27107 2.39899 2.40664 1 1 C 1S -0.00640 -0.00207 0.01858 0.01121 0.01368 2 2S -0.03414 0.03238 0.11053 0.10367 0.15558 3 2PX -0.02171 0.00221 0.02039 -0.10398 0.00767 4 2PY -0.01974 0.02464 -0.02746 -0.05115 0.10947 5 2PZ -0.00471 -0.00513 0.00492 -0.02270 0.05311 6 3S 0.15755 0.07893 -0.46108 -0.23302 -0.42164 7 3PX 0.61419 0.11431 0.16801 -0.30468 -0.00344 8 3PY 0.19654 -0.47786 -0.16997 0.06652 0.26288 9 3PZ 0.01539 -0.19248 0.22702 0.05772 0.26250 10 4XX -0.00383 0.03306 0.06263 0.09272 -0.13476 11 4YY 0.05107 -0.16184 -0.03737 -0.05257 0.22284 12 4ZZ -0.05743 0.11431 -0.03819 -0.03049 -0.13448 13 4XY 0.07320 -0.00594 -0.03388 0.00273 -0.01426 14 4XZ -0.36986 -0.09371 -0.17084 0.20166 0.00027 15 4YZ -0.10285 0.27878 0.12071 -0.03041 -0.09661 16 2 H 1S 0.03301 -0.03256 0.06683 -0.02639 0.04109 17 2S -0.43835 0.13903 -0.12973 0.24033 -0.09509 18 3PX -0.08546 -0.06693 -0.09079 -0.07537 0.15113 19 3PY -0.10756 0.17814 0.09517 0.00328 -0.20135 20 3PZ 0.39753 -0.01924 0.11978 -0.12571 -0.01311 21 3 H 1S -0.03100 -0.03155 -0.02344 -0.00521 0.03128 22 2S 0.27305 0.26738 0.20138 -0.15920 -0.10488 23 3PX -0.11354 0.03038 0.00987 0.05459 -0.19541 24 3PY -0.04290 0.18279 0.05920 0.12739 -0.22275 25 3PZ -0.30656 -0.23834 -0.22555 0.19099 -0.02137 26 4 H 1S -0.03210 0.03203 0.04901 0.05778 -0.01538 27 2S 0.15159 -0.35240 -0.06717 -0.01431 0.30835 28 3PX -0.17315 -0.08962 -0.14105 0.14783 -0.03313 29 3PY 0.00929 -0.02772 0.00922 -0.04524 0.12768 30 3PZ -0.16641 0.36598 0.03933 0.00842 -0.19790 31 5 C 1S 0.00388 0.00051 -0.01387 0.01660 0.00015 32 2S 0.04622 -0.04584 -0.13531 0.14690 0.07440 33 2PX 0.05218 -0.02086 -0.05473 0.01188 -0.02103 34 2PY 0.01687 0.03413 -0.02418 0.01628 -0.00367 35 2PZ 0.02312 -0.02676 -0.01495 -0.04404 0.10672 36 3S -0.18442 -0.05376 0.39288 -0.45760 -0.03698 37 3PX -0.11541 0.22767 -0.06702 0.08437 -0.07979 38 3PY 0.08241 0.15203 -0.19589 0.24267 0.01458 39 3PZ -0.23420 0.50244 -0.06051 -0.05110 0.37928 40 4XX 0.01395 -0.04242 -0.05648 0.09637 -0.15379 41 4YY -0.03462 -0.05469 0.15193 -0.02764 -0.06636 42 4ZZ -0.00859 0.09448 -0.03774 -0.08616 0.18295 43 4XY 0.01866 -0.11872 0.12974 -0.04160 0.05706 44 4XZ -0.01838 -0.01107 0.07630 -0.09078 -0.03864 45 4YZ 0.13531 -0.29900 0.02716 0.01587 -0.16076 46 6 H 1S 0.02043 0.05270 -0.08733 0.02630 0.00474 47 2S 0.13225 -0.38260 0.12884 -0.01813 -0.08144 48 3PX 0.00354 0.01570 0.01843 -0.09061 0.18436 49 3PY -0.12304 0.26142 -0.10950 -0.02007 0.04158 50 3PZ 0.08659 -0.13376 -0.02693 0.14426 -0.24352 51 7 H 1S 0.01211 -0.05584 -0.01119 0.07265 -0.02503 52 2S -0.13169 0.36458 -0.07915 -0.08896 0.31747 53 3PX 0.01571 -0.03634 0.10705 -0.15717 -0.00347 54 3PY 0.14268 -0.36976 0.01948 -0.02487 -0.16707 55 3PZ 0.02743 -0.03101 -0.02083 -0.04874 0.09166 56 8 H 1S 0.00080 0.01683 0.03648 -0.02381 0.01122 57 2S 0.01576 -0.04618 -0.12609 0.15468 -0.17150 58 3PX 0.03929 -0.09812 0.00708 0.01550 -0.16305 59 3PY -0.04672 -0.04344 0.14676 -0.13724 0.11342 60 3PZ 0.03571 -0.17062 0.07141 0.04013 -0.24981 61 9 C 1S 0.00786 0.00047 -0.01217 -0.00981 -0.00430 62 2S -0.03385 -0.03968 -0.00715 0.03383 -0.00476 63 2PX -0.01402 0.00430 0.04274 0.01238 0.08231 64 2PY -0.01936 -0.02823 0.04890 0.00147 -0.01626 65 2PZ -0.04845 0.00540 -0.01813 0.11969 -0.04624 66 3S -0.15874 0.08270 0.33161 0.28651 0.11034 67 3PX -0.30683 -0.18481 0.21284 -0.07534 0.04881 68 3PY -0.28382 0.38059 -0.08785 0.26378 0.03666 69 3PZ 0.43544 0.00319 0.16962 0.42718 0.05142 70 4XX -0.13878 -0.12772 -0.00549 -0.20163 0.11504 71 4YY -0.12157 0.17771 -0.04492 0.00604 -0.05835 72 4ZZ 0.28495 -0.02784 0.02369 0.19625 -0.01419 73 4XY -0.15203 0.13402 -0.02762 0.06610 -0.01082 74 4XZ 0.15754 -0.03567 0.05128 0.07189 -0.02926 75 4YZ 0.02175 0.10525 -0.02638 0.02024 0.14904 76 10 H 1S -0.03412 0.01606 -0.04809 -0.04291 0.03858 77 2S 0.39961 -0.10717 0.11171 0.24449 -0.08107 78 3PX 0.34250 -0.01470 0.04128 0.07823 -0.14353 79 3PY 0.20713 -0.15958 0.03618 -0.10550 0.14574 80 3PZ 0.14385 -0.06257 -0.00696 0.07509 -0.03533 81 11 H 1S 0.04614 -0.03046 -0.03373 0.00333 0.03497 82 2S -0.23871 0.26623 -0.07596 0.07706 -0.07516 83 3PX -0.05396 0.23675 -0.06948 0.09088 -0.14530 84 3PY -0.05738 0.05860 -0.00008 -0.03943 -0.03811 85 3PZ -0.22065 0.13974 -0.04951 -0.23107 0.13145 86 12 H 1S 0.01451 0.00972 0.00730 -0.01859 -0.06930 87 2S -0.20619 -0.21571 0.00164 -0.28695 0.09612 88 3PX -0.08409 -0.10847 -0.04948 -0.24028 0.05042 89 3PY 0.06551 -0.14727 -0.02632 0.00322 -0.01668 90 3PZ -0.19403 -0.02415 -0.06372 -0.20260 -0.01317 91 13 C 1S 0.00706 0.01158 -0.03325 -0.00499 0.00942 92 2S 0.09728 0.15173 -0.00374 -0.39724 -0.36608 93 2PX -0.06261 -0.02359 0.11626 0.08822 -0.20817 94 2PY -0.04282 -0.01187 0.08847 0.07077 -0.13464 95 2PZ 0.01305 -0.03890 0.05500 0.00470 -0.11698 96 3S -0.51533 -0.69237 1.36669 0.69355 -0.22665 97 3PX -0.42101 -0.33273 0.26216 -0.33609 -0.56827 98 3PY 0.06432 -0.36184 -0.15541 0.28203 -0.07728 99 3PZ -0.50434 -0.14048 0.41477 0.42190 -0.00168 100 4XX 0.16343 0.14164 0.14600 -0.19433 -0.06194 101 4YY 0.04597 -0.01780 -0.21675 0.19106 0.01833 102 4ZZ -0.18387 -0.12079 -0.02424 0.11042 0.11722 103 4XY -0.07156 -0.11343 -0.16371 0.14222 0.07334 104 4XZ 0.01597 0.07929 0.32646 0.19316 0.08225 105 4YZ -0.14138 -0.16727 0.07245 -0.04694 -0.06674 106 14 H 1S 0.02919 -0.01043 -0.05805 -0.09749 -0.01481 107 2S 0.17763 -0.04182 -0.35706 0.06889 -0.05639 108 3PX 0.11668 0.03990 -0.33082 0.22791 0.34475 109 3PY -0.02803 -0.03693 -0.00812 0.03221 -0.07846 110 3PZ 0.08346 -0.07671 -0.04170 -0.23095 -0.05586 111 15 H 1S 0.04043 0.10383 -0.02150 -0.06597 -0.03293 112 2S -0.25829 -0.00754 0.03657 0.12757 0.08386 113 3PX 0.21973 0.27351 0.30530 0.34364 0.37086 114 3PY -0.20581 -0.05196 0.27285 -0.26301 0.02556 115 3PZ -0.12383 -0.09393 0.07581 -0.00081 0.03672 116 16 N 1S 0.00082 0.00570 0.01020 0.00900 0.00493 117 2S -0.07529 -0.08130 0.16791 0.02167 -0.00446 118 2PX 0.00378 -0.02515 0.00200 -0.03980 0.01298 119 2PY 0.02539 -0.00794 -0.08326 0.00575 0.03644 120 2PZ 0.01322 0.04426 -0.00572 0.01194 0.04257 121 3S 0.23075 0.13603 -0.60088 -0.39638 -0.10628 122 3PX -0.18741 0.13302 -0.08349 0.25366 0.06944 123 3PY 0.07877 0.19893 0.12284 0.23849 -0.11394 124 3PZ -0.11946 -0.21584 0.41687 0.07614 0.07805 125 4XX -0.00415 0.00399 -0.01276 -0.18449 0.12880 126 4YY 0.04290 0.04254 -0.14053 0.14900 -0.02880 127 4ZZ -0.00494 0.01407 0.13911 0.13302 -0.03553 128 4XY 0.00461 0.04838 0.09905 -0.27268 0.01847 129 4XZ 0.06751 -0.04956 -0.10926 0.07885 -0.09999 130 4YZ 0.00092 0.00084 0.01313 0.14041 -0.44822 131 17 H 1S -0.24626 -0.37654 0.35811 0.09337 0.02761 132 2S 0.11150 0.11372 -0.17318 -0.08131 -0.03125 133 3PX 0.09220 -0.05249 -0.21891 0.12693 0.16134 134 3PY -0.12372 -0.16582 0.05872 -0.17130 0.03045 135 3PZ 0.12440 0.00358 -0.54333 -0.34301 -0.10963 136 18 O 1S -0.01048 -0.01766 0.03275 0.00344 -0.01616 137 2S -0.36442 -0.34929 0.44773 0.19122 -0.28341 138 2PX 0.01744 -0.00295 0.05365 -0.01135 0.08638 139 2PY -0.01620 -0.06629 0.08093 0.07055 0.09299 140 2PZ 0.02859 0.08404 -0.08830 -0.00855 -0.00289 141 3S 0.97279 0.99447 -1.32080 -0.44381 0.91158 142 3PX -0.32235 -0.18892 0.46133 0.30476 -0.36477 143 3PY -0.05959 0.17772 0.21604 -0.02314 -0.20469 144 3PZ -0.15342 -0.30720 0.46074 0.04100 -0.28541 145 4XX 0.01275 0.02042 0.26226 -0.30699 -0.02390 146 4YY -0.01425 -0.03306 0.05252 0.35804 -0.03633 147 4ZZ -0.10560 -0.15729 -0.06386 -0.01376 0.00463 148 4XY 0.09480 0.12443 -0.29061 0.05684 0.11095 149 4XZ -0.06943 -0.02227 0.03472 0.13568 0.31517 150 4YZ -0.23163 -0.27898 0.22005 0.27676 0.16525 116 117 118 119 120 V V V V V Eigenvalues -- 2.41753 2.44849 2.45110 2.46136 2.47687 1 1 C 1S -0.00182 0.02595 0.04097 0.02531 -0.01822 2 2S 0.00879 0.37716 0.35687 0.21310 0.10460 3 2PX -0.05302 0.01397 -0.04574 0.01775 -0.00940 4 2PY 0.05493 -0.01472 -0.02273 -0.02475 0.00570 5 2PZ 0.00020 0.04189 0.05586 0.06845 -0.02162 6 3S 0.06240 -0.88319 -1.21655 -0.80431 0.26923 7 3PX -0.15682 -0.02179 0.20473 -0.47985 0.15282 8 3PY -0.17993 -0.58800 -0.11622 -0.00856 0.01883 9 3PZ -0.09207 0.51854 0.69024 0.51417 0.34219 10 4XX 0.03560 0.00942 0.04327 -0.01814 -0.21130 11 4YY -0.05173 -0.20792 0.00524 -0.00666 -0.17048 12 4ZZ -0.00085 0.07915 -0.17762 -0.06408 0.32085 13 4XY 0.09389 -0.04077 0.01853 0.18080 -0.12098 14 4XZ 0.10115 -0.01993 -0.06479 0.14375 -0.06189 15 4YZ 0.04760 0.05989 0.02128 -0.00781 -0.21947 16 2 H 1S -0.01567 0.08237 0.05583 0.05155 0.03569 17 2S 0.16857 0.11758 -0.06336 0.25651 -0.27128 18 3PX -0.01775 -0.00253 -0.02725 0.13693 0.10964 19 3PY -0.00706 0.31050 0.02768 -0.08824 0.22974 20 3PZ -0.07586 -0.28046 -0.10208 -0.30942 -0.24517 21 3 H 1S 0.03754 0.07362 0.10060 0.05023 0.01006 22 2S -0.09690 0.15314 0.11905 -0.26721 -0.04768 23 3PX 0.03256 0.04398 -0.01611 0.05897 -0.18040 24 3PY 0.12846 0.25246 0.04902 0.12897 0.10601 25 3PZ 0.09809 -0.30472 -0.20968 -0.01879 -0.34970 26 4 H 1S -0.03429 0.05151 0.10156 0.06727 0.04239 27 2S -0.06675 -0.27820 0.05109 0.06941 -0.07532 28 3PX 0.18217 -0.04969 -0.01288 0.33761 -0.16759 29 3PY 0.01988 -0.05292 0.04237 -0.00046 -0.05480 30 3PZ 0.08270 -0.16372 -0.18368 -0.20916 -0.41886 31 5 C 1S -0.03848 -0.03286 -0.00665 -0.00551 -0.00537 32 2S -0.29978 -0.43240 -0.05703 0.03319 0.12997 33 2PX 0.09930 -0.02352 0.01216 0.05864 -0.02988 34 2PY -0.07008 -0.06078 -0.01870 0.00714 0.01144 35 2PZ 0.06239 -0.03019 -0.02413 -0.02165 0.00587 36 3S 1.07576 1.09304 0.23635 0.05342 -0.08223 37 3PX 0.22897 -0.22794 0.42678 -0.36364 0.12714 38 3PY -0.52508 -0.84367 -0.03533 0.20658 0.40675 39 3PZ 0.07321 0.27642 0.39837 0.19895 0.04573 40 4XX -0.09826 0.12794 -0.09703 -0.19591 -0.09648 41 4YY 0.17142 -0.07884 0.08675 0.16431 0.22155 42 4ZZ 0.00759 0.09307 0.05485 0.00958 -0.20524 43 4XY -0.12371 0.10652 -0.14393 0.05307 0.00375 44 4XZ -0.14278 0.03809 -0.10963 0.14190 -0.09058 45 4YZ -0.02895 -0.05544 -0.11358 -0.05154 -0.10172 46 6 H 1S 0.00170 -0.12139 -0.03867 0.01707 0.03552 47 2S -0.31286 0.13549 -0.36900 0.04785 -0.17359 48 3PX 0.03247 -0.08548 0.04390 0.22962 0.02460 49 3PY 0.24333 0.30830 0.15497 -0.22228 -0.25314 50 3PZ 0.06792 -0.14718 -0.02544 -0.13753 0.17799 51 7 H 1S -0.09909 -0.06148 0.01414 0.02659 0.05736 52 2S 0.01848 0.10730 0.17623 0.08079 -0.05891 53 3PX -0.21747 0.09139 -0.23699 0.24029 -0.12145 54 3PY 0.10376 0.32369 -0.12939 -0.23977 -0.33191 55 3PZ 0.01481 0.05826 -0.04301 -0.05790 -0.08946 56 8 H 1S -0.07330 -0.10605 -0.00037 -0.00247 0.02644 57 2S 0.10525 -0.15086 0.09883 -0.29333 -0.02271 58 3PX -0.05200 0.11082 -0.12509 -0.04098 -0.13914 59 3PY 0.00055 0.47527 -0.09890 -0.08393 -0.29325 60 3PZ -0.20174 -0.04875 -0.23597 0.00851 0.07251 61 9 C 1S 0.01338 0.00975 -0.03753 0.02641 -0.03085 62 2S 0.05907 0.14300 -0.46392 0.21500 -0.18186 63 2PX -0.04747 -0.01803 0.05815 -0.02294 -0.01390 64 2PY -0.08506 0.05084 0.00305 -0.05614 0.01867 65 2PZ 0.00109 -0.00878 0.03700 -0.05783 0.02785 66 3S -0.41853 -0.31261 1.22771 -0.82256 0.71702 67 3PX -0.01524 -0.25527 0.69296 -0.63704 0.04788 68 3PY -0.63568 -0.32517 0.12961 -0.09543 0.07982 69 3PZ -0.23185 0.21054 0.67992 0.12510 0.00557 70 4XX 0.17659 -0.04144 0.00002 -0.18525 0.12512 71 4YY -0.28602 -0.07248 -0.06269 -0.01854 -0.04524 72 4ZZ 0.08243 0.07725 0.21650 0.10456 -0.04225 73 4XY -0.03763 -0.03196 -0.00701 0.05368 0.11847 74 4XZ -0.04787 0.08782 -0.07966 -0.02580 0.20867 75 4YZ -0.03191 -0.00663 -0.05982 -0.12717 0.19753 76 10 H 1S 0.00969 0.08221 -0.10525 0.05355 -0.00804 77 2S 0.06521 0.16499 0.23380 0.26669 -0.15085 78 3PX -0.01659 0.15945 -0.30887 0.25649 0.14371 79 3PY 0.36009 0.07515 -0.06087 -0.01690 0.12544 80 3PZ 0.15901 0.05780 -0.01635 0.06986 0.00502 81 11 H 1S 0.03757 -0.01091 -0.10016 0.06635 -0.01521 82 2S -0.37783 -0.11971 -0.16234 0.05700 -0.07086 83 3PX -0.02270 0.05948 -0.28596 0.28532 0.11792 84 3PY -0.09275 0.01138 -0.11091 0.02055 -0.01253 85 3PZ 0.03995 -0.09381 -0.35946 -0.15198 0.19005 86 12 H 1S 0.04384 0.01762 -0.10453 0.03746 -0.04681 87 2S 0.26222 -0.07800 0.00018 -0.21656 -0.08741 88 3PX 0.23970 0.01049 -0.23291 0.03860 0.02685 89 3PY 0.37877 0.12258 -0.00946 0.12147 0.06528 90 3PZ -0.00906 -0.00457 -0.42363 -0.09749 0.19539 91 13 C 1S 0.01281 0.01088 0.00529 -0.07022 0.02115 92 2S 0.33335 -0.15303 0.15839 -0.49375 -0.03953 93 2PX 0.00749 -0.05064 0.04234 -0.04640 0.04632 94 2PY 0.03645 -0.04957 0.09839 0.05356 -0.04381 95 2PZ -0.06154 0.02405 -0.06175 -0.00875 -0.00414 96 3S -0.67436 -0.27452 -0.06177 2.06204 -0.49883 97 3PX 0.41527 -0.27566 0.46269 -0.75944 0.42028 98 3PY -0.48264 -0.24602 0.02517 0.12299 0.00343 99 3PZ -0.09087 0.22609 0.24466 0.29053 0.04065 100 4XX 0.10852 -0.09199 -0.10780 0.27885 -0.13996 101 4YY -0.09447 -0.05633 0.03128 -0.09390 0.06462 102 4ZZ -0.11857 0.20866 0.02696 -0.04823 0.06466 103 4XY -0.08118 0.14131 -0.02740 -0.22158 0.03615 104 4XZ 0.05746 -0.13018 -0.02970 -0.17160 -0.02812 105 4YZ -0.07110 -0.08386 0.11328 0.20988 -0.03761 106 14 H 1S 0.01647 -0.04591 0.00505 -0.13390 0.03729 107 2S -0.13682 -0.09462 0.06663 -0.26836 0.08603 108 3PX -0.21982 0.23227 -0.16340 0.08621 -0.15049 109 3PY 0.00366 -0.07324 0.13440 -0.07490 0.04210 110 3PZ 0.03055 -0.20929 0.04077 0.14354 -0.06043 111 15 H 1S 0.11106 0.00025 0.06912 -0.10331 0.03883 112 2S 0.03385 0.26185 0.04220 -0.20665 0.12494 113 3PX -0.08378 -0.05715 -0.20126 0.09144 -0.17011 114 3PY 0.12095 0.00457 0.07439 0.18222 -0.05771 115 3PZ -0.01779 0.11215 -0.04415 -0.11653 0.09221 116 16 N 1S -0.00002 0.00153 -0.00275 -0.00451 -0.00950 117 2S -0.01943 0.00101 0.01492 0.01161 -0.06438 118 2PX 0.02641 -0.00858 0.02639 -0.06755 0.04334 119 2PY -0.04627 -0.01871 -0.03326 -0.01747 0.01254 120 2PZ 0.02355 0.02305 0.04074 0.02419 0.00286 121 3S 0.18239 -0.06501 -0.06280 0.20238 0.57167 122 3PX -0.08585 -0.00737 0.28211 -0.74241 0.35443 123 3PY -0.43246 -0.39438 -0.03739 0.05848 -0.00059 124 3PZ -0.25819 0.16948 0.54309 0.39209 -0.19440 125 4XX 0.30759 -0.00557 -0.18886 -0.28641 -0.01433 126 4YY -0.37044 -0.28315 -0.13905 -0.07131 -0.02767 127 4ZZ 0.03741 0.31201 0.32134 0.24914 -0.17567 128 4XY -0.21406 0.10693 -0.28264 0.31082 -0.16459 129 4XZ 0.22200 -0.09180 -0.10476 0.45021 -0.24190 130 4YZ -0.04051 0.08947 -0.18679 -0.14316 0.05999 131 17 H 1S -0.06028 -0.00821 0.01427 -0.02559 0.02580 132 2S 0.04759 -0.02326 0.00015 0.03966 -0.02810 133 3PX 0.18741 0.16278 -0.25021 -0.05476 0.08690 134 3PY -0.37498 0.11106 0.20566 0.03096 -0.06326 135 3PZ -0.22433 0.15135 0.13873 0.05130 -0.06435 136 18 O 1S -0.00393 -0.01120 0.00771 0.00039 -0.00665 137 2S -0.06900 -0.08163 0.14953 0.05187 0.04728 138 2PX 0.02296 0.00491 -0.02786 -0.01702 0.00067 139 2PY -0.03758 0.02995 -0.04247 -0.01969 -0.00422 140 2PZ 0.00985 0.01250 -0.01453 0.00458 -0.02414 141 3S 0.18561 0.39718 -0.53184 -0.24946 -0.07632 142 3PX -0.24064 -0.13236 0.22675 0.16910 -0.04812 143 3PY 0.26189 -0.08549 0.03311 0.03959 0.05046 144 3PZ 0.09500 -0.26844 0.08881 0.01045 0.05793 145 4XX 0.03035 -0.11093 0.07564 0.02734 -0.04714 146 4YY 0.18500 -0.09941 -0.18643 -0.06931 0.06186 147 4ZZ -0.27122 0.18081 0.14981 0.02714 -0.04867 148 4XY -0.06668 -0.03146 0.05302 -0.04322 0.02238 149 4XZ 0.14250 0.11226 -0.17968 -0.07731 0.09534 150 4YZ -0.18753 0.01268 0.03230 -0.05210 0.03234 121 122 123 124 125 V V V V V Eigenvalues -- 2.48935 2.50536 2.53002 2.63701 2.66914 1 1 C 1S 0.02372 0.03117 -0.02767 -0.02673 0.00368 2 2S -0.11347 0.11565 0.07953 0.04796 -0.03057 3 2PX -0.03572 -0.02813 -0.04836 0.07239 0.00752 4 2PY -0.00677 -0.09744 -0.00521 0.01556 0.02089 5 2PZ 0.10182 0.04419 -0.09790 -0.04428 0.01947 6 3S -0.58078 -0.79632 0.56917 0.45698 -0.06291 7 3PX -0.04693 0.11241 -0.33781 -0.16874 -0.37547 8 3PY -0.19967 0.12573 0.08789 0.20462 -0.47919 9 3PZ -0.03652 0.30778 -0.05927 -0.13080 -0.12588 10 4XX 0.23036 -0.06655 -0.29835 -0.06310 0.26474 11 4YY 0.08829 0.21603 -0.04875 -0.05404 -0.15209 12 4ZZ -0.30702 -0.18051 0.32161 0.03151 -0.09610 13 4XY -0.10613 -0.07842 0.03851 0.23752 0.20043 14 4XZ 0.06888 0.02694 0.09314 -0.07820 -0.08115 15 4YZ 0.14761 0.19117 -0.01985 -0.05020 -0.18770 16 2 H 1S 0.01697 0.02614 0.02148 -0.04380 0.04315 17 2S 0.19779 -0.04019 0.06592 0.03923 0.32376 18 3PX -0.18462 -0.03022 0.17295 0.12378 -0.16486 19 3PY 0.02111 -0.16620 -0.12644 -0.13783 0.09499 20 3PZ 0.11620 -0.01096 -0.24818 0.03676 0.15311 21 3 H 1S -0.01275 0.04011 -0.01643 -0.00753 -0.00459 22 2S 0.17274 0.07116 -0.31728 -0.19007 -0.02160 23 3PX 0.12052 -0.07684 -0.15515 0.01525 0.24577 24 3PY -0.03982 -0.26616 0.03424 0.08754 0.38249 25 3PZ 0.17434 -0.01988 -0.05678 -0.04728 0.09262 26 4 H 1S -0.00479 0.03636 -0.01738 -0.02809 -0.03773 27 2S -0.01815 0.19672 -0.04726 0.06589 -0.26587 28 3PX -0.06824 -0.11936 0.14243 0.23412 0.26801 29 3PY 0.07868 0.00711 -0.09880 -0.03762 -0.03459 30 3PZ 0.24084 0.01749 -0.11932 -0.00404 -0.10642 31 5 C 1S -0.02700 0.04279 0.03663 -0.01218 -0.00264 32 2S -0.07514 0.09429 -0.21506 0.04157 0.02626 33 2PX -0.02700 -0.00916 -0.02132 0.07434 -0.02922 34 2PY -0.05027 0.10128 0.15157 -0.00752 -0.01142 35 2PZ -0.04215 -0.08016 0.02613 0.03221 -0.02780 36 3S 0.69980 -1.10881 -0.67454 0.16830 0.04241 37 3PX -0.04895 0.10861 0.17866 0.33138 0.32680 38 3PY -0.23206 0.34166 0.04107 -0.09081 0.04018 39 3PZ -0.07655 0.15223 -0.11500 -0.18995 0.52226 40 4XX -0.13569 0.03078 0.30209 0.13284 -0.23195 41 4YY 0.26515 -0.36587 -0.32818 -0.05828 0.05029 42 4ZZ -0.08714 0.29351 0.13999 -0.15631 0.17482 43 4XY 0.08404 0.00090 -0.01293 0.00441 0.11077 44 4XZ -0.12343 -0.09320 -0.08830 -0.01745 -0.25255 45 4YZ 0.03191 0.13741 0.02242 -0.15108 0.20969 46 6 H 1S -0.02553 0.03582 0.00981 -0.04062 -0.04658 47 2S 0.00811 0.00723 0.04122 -0.09826 -0.30022 48 3PX 0.03273 -0.04862 -0.17679 -0.09470 0.16709 49 3PY -0.13080 0.07493 0.18547 0.06831 -0.16403 50 3PZ 0.06025 -0.18926 0.04606 0.25940 -0.10493 51 7 H 1S -0.04274 0.04569 0.00381 -0.04172 0.03820 52 2S -0.13346 0.22243 0.05139 -0.10359 0.26329 53 3PX -0.11826 -0.11185 -0.15392 -0.12358 -0.28710 54 3PY -0.04114 0.08914 0.15597 -0.06872 0.11664 55 3PZ -0.12893 0.05537 0.12690 -0.02839 0.01901 56 8 H 1S -0.03953 0.04888 -0.01330 0.04792 0.00355 57 2S -0.06159 0.12833 0.27105 0.20501 0.01679 58 3PX -0.10585 0.01206 0.10728 0.13092 -0.22467 59 3PY -0.03502 0.05357 0.13843 0.03801 -0.01938 60 3PZ -0.03321 -0.27170 -0.04902 0.06977 -0.42457 61 9 C 1S -0.01556 -0.05273 -0.00956 0.03468 -0.00283 62 2S 0.24254 -0.12509 0.17242 -0.05924 0.01762 63 2PX 0.06047 0.12001 0.05953 -0.05121 0.00276 64 2PY 0.07030 0.02303 -0.07417 -0.03696 -0.01611 65 2PZ 0.02580 0.04874 0.07686 -0.00816 0.02098 66 3S 0.20747 1.33445 0.13085 -0.74351 0.04538 67 3PX -0.22893 0.15387 -0.05479 -0.34688 0.00618 68 3PY -0.14349 0.30189 -0.06499 0.07138 0.54538 69 3PZ -0.04013 0.34989 -0.02080 -0.10404 -0.42052 70 4XX 0.11767 0.15208 0.01402 0.05379 -0.01323 71 4YY -0.20423 -0.03129 -0.05831 0.06571 0.11909 72 4ZZ 0.00658 -0.08096 -0.03725 -0.04799 -0.11665 73 4XY 0.32212 0.26126 -0.05730 -0.09874 -0.30326 74 4XZ 0.13571 0.39625 0.18368 -0.01188 0.26784 75 4YZ 0.14704 -0.08208 0.11771 -0.20691 0.02834 76 10 H 1S 0.02102 -0.06384 0.01478 0.06647 -0.04913 77 2S -0.04008 -0.04732 -0.00033 0.02020 -0.31916 78 3PX 0.19008 0.28721 0.13653 0.03385 0.27174 79 3PY 0.26300 -0.15241 0.09672 -0.22944 -0.12258 80 3PZ 0.01647 -0.11877 0.08470 0.02740 -0.05202 81 11 H 1S 0.05772 -0.07164 0.00561 0.09129 0.03955 82 2S -0.18718 -0.02377 -0.09886 0.10028 0.33462 83 3PX 0.29903 0.25417 0.02795 -0.04857 -0.25500 84 3PY -0.00365 -0.10587 -0.10291 0.04870 0.02476 85 3PZ 0.09617 -0.13483 0.16883 -0.16388 0.13362 86 12 H 1S 0.02213 -0.04001 0.01164 0.01696 -0.00014 87 2S -0.13592 -0.33363 -0.03180 -0.02312 -0.02514 88 3PX 0.10225 -0.01416 0.04355 0.09326 -0.01637 89 3PY 0.33415 0.05027 -0.01200 -0.03838 -0.39045 90 3PZ 0.08925 0.14424 0.10958 0.08698 0.32831 91 13 C 1S 0.02213 -0.02890 -0.01628 0.04957 -0.00115 92 2S -0.07432 -0.21088 0.10005 -0.34351 0.01967 93 2PX -0.04491 -0.08038 0.13773 -0.49442 0.04976 94 2PY -0.00146 -0.04023 0.15509 -0.17240 0.00765 95 2PZ -0.10592 -0.00626 -0.08208 -0.25143 0.03675 96 3S -0.69015 1.18139 0.34887 -1.51477 0.05022 97 3PX -0.26939 0.08979 -0.15048 -0.51575 0.02018 98 3PY 0.03797 0.17179 -0.20111 -0.55530 -0.01323 99 3PZ -0.30141 0.35076 0.11677 -0.18092 0.01106 100 4XX -0.09894 0.05055 0.09047 -0.18222 0.00569 101 4YY 0.04854 0.00587 -0.00240 0.13340 -0.00843 102 4ZZ 0.05453 -0.00206 -0.16559 0.10379 0.01693 103 4XY -0.00459 -0.21913 0.09855 -0.60007 0.02684 104 4XZ 0.11024 -0.23163 0.17910 -0.28020 0.08277 105 4YZ -0.15897 -0.00211 0.02778 -0.33695 0.05743 106 14 H 1S 0.03600 -0.06783 -0.06121 -0.01051 -0.00229 107 2S 0.18967 -0.13250 -0.04503 -0.00452 -0.02295 108 3PX 0.11295 -0.28441 0.01704 -0.24758 0.00467 109 3PY 0.10565 -0.09125 0.12094 0.04746 -0.00555 110 3PZ -0.08117 -0.06588 0.11313 -0.16550 0.02820 111 15 H 1S -0.04039 -0.04205 0.03468 0.05303 0.00343 112 2S -0.01061 -0.01465 -0.09984 0.24107 0.00504 113 3PX 0.10400 -0.24078 0.23578 0.10844 0.03901 114 3PY -0.08405 -0.03306 0.02432 -0.07405 0.04299 115 3PZ -0.06107 -0.02613 -0.15078 0.04032 0.02217 116 16 N 1S -0.00143 0.00417 0.00086 -0.00276 -0.00118 117 2S -0.02145 0.05448 -0.00542 -0.02423 0.00022 118 2PX 0.00942 0.01442 -0.02423 0.03169 -0.00484 119 2PY -0.02050 0.03920 -0.02322 0.04683 0.00423 120 2PZ 0.01725 0.03952 -0.01907 0.05207 -0.00894 121 3S 0.05545 -0.17291 -0.06259 0.27139 -0.00030 122 3PX 0.37414 0.10712 0.22888 -0.33220 0.06101 123 3PY -0.39841 0.80571 0.70200 -0.25791 -0.06266 124 3PZ 0.50465 0.67593 -0.26993 -0.48572 0.06675 125 4XX -0.05107 -0.59052 -0.00276 0.09395 -0.00252 126 4YY -0.27073 0.39959 0.36755 0.01762 -0.03236 127 4ZZ 0.29036 0.18427 -0.36292 -0.13504 0.02882 128 4XY -0.17350 -0.10167 -0.19170 0.03662 -0.00405 129 4XZ -0.16117 -0.16596 0.11961 0.13821 -0.02433 130 4YZ -0.05026 -0.24275 -0.02869 0.04674 0.00222 131 17 H 1S 0.01923 0.05681 -0.01205 -0.15036 -0.00068 132 2S -0.01559 -0.03874 0.05733 -0.01914 -0.00852 133 3PX -0.23515 0.12120 -0.56067 0.13623 0.02645 134 3PY 0.44148 -0.12884 0.17198 0.29466 0.04796 135 3PZ 0.21471 -0.13709 -0.06774 -0.02018 0.05690 136 18 O 1S -0.01026 0.01291 -0.00137 -0.04570 0.00555 137 2S -0.13198 0.24585 0.08812 -0.56186 0.03142 138 2PX 0.01720 -0.05265 -0.02007 0.05727 0.01202 139 2PY 0.07122 -0.01730 -0.01958 0.08936 0.01557 140 2PZ -0.00405 -0.04925 0.05105 -0.09543 -0.00028 141 3S 0.59619 -0.78635 -0.21366 2.08195 -0.11946 142 3PX -0.11558 0.19537 0.33670 -0.97665 0.06800 143 3PY -0.32644 0.12592 -0.01177 -0.26525 0.00715 144 3PZ -0.24128 0.14730 0.08477 -0.66698 0.00940 145 4XX 0.17543 0.03708 0.15774 0.47640 -0.06602 146 4YY -0.39138 0.15914 -0.21180 -0.48169 -0.00001 147 4ZZ 0.19720 -0.03175 -0.07057 0.02548 0.09019 148 4XY 0.10925 0.00702 0.12381 0.30092 -0.05294 149 4XZ -0.07236 0.16497 -0.34144 0.52771 -0.05680 150 4YZ 0.11414 -0.00512 0.09998 0.04793 -0.03335 126 127 128 129 130 V V V V V Eigenvalues -- 2.68459 2.70211 2.73446 2.74430 2.74805 1 1 C 1S -0.00988 0.01751 -0.00751 0.04984 0.01349 2 2S 0.08015 -0.05800 -0.12957 -0.23991 -0.00918 3 2PX -0.01138 0.02112 -0.01178 -0.03340 -0.02591 4 2PY -0.00482 -0.07165 -0.03847 -0.01807 0.04111 5 2PZ -0.04536 0.02740 0.01690 0.11423 0.03408 6 3S 0.11974 -0.28603 0.25508 -0.70792 -0.23787 7 3PX -0.03869 -0.39661 0.31076 -0.19253 -0.02889 8 3PY -0.26837 0.18248 -0.15686 0.04505 0.29295 9 3PZ -0.07743 0.12167 -0.16481 0.17974 0.16092 10 4XX 0.05367 -0.11688 -0.05990 0.22817 -0.26552 11 4YY -0.10331 0.10109 0.03495 0.12070 0.13526 12 4ZZ -0.01397 0.05369 0.05922 -0.22791 0.15047 13 4XY -0.09426 0.37449 -0.34758 -0.06494 -0.09962 14 4XZ 0.09375 -0.18516 0.24530 0.09953 0.10916 15 4YZ -0.13489 0.36074 0.09926 -0.09893 0.44603 16 2 H 1S 0.00870 0.03291 -0.05782 0.04700 0.00645 17 2S 0.08588 0.17755 -0.02140 0.19430 -0.04665 18 3PX -0.11127 0.11032 -0.00474 -0.18268 0.20262 19 3PY 0.19458 -0.43619 0.22612 -0.00888 -0.20468 20 3PZ -0.01042 -0.02753 -0.19664 -0.01282 -0.25682 21 3 H 1S 0.02942 -0.02362 0.01322 0.01788 -0.00640 22 2S 0.00755 -0.17399 0.19757 -0.02635 -0.10807 23 3PX 0.08690 -0.03609 -0.02050 0.14352 -0.25684 24 3PY 0.08315 0.04517 -0.22545 -0.03105 -0.27283 25 3PZ 0.12159 -0.25865 0.09608 0.13454 -0.13674 26 4 H 1S -0.02717 0.03604 -0.04240 0.05011 0.05035 27 2S -0.18220 0.09274 -0.14447 0.18020 0.21492 28 3PX -0.05231 0.38384 -0.34992 0.01750 -0.07324 29 3PY -0.05195 -0.01519 -0.04264 0.14759 0.12439 30 3PZ -0.07812 0.21621 0.11674 -0.10933 0.28078 31 5 C 1S 0.00521 0.00120 -0.00481 -0.00155 -0.04730 32 2S -0.04605 0.05680 -0.13007 0.06616 0.32604 33 2PX 0.05532 -0.01559 0.07347 0.02421 0.01499 34 2PY 0.01610 -0.01290 0.02163 -0.01630 -0.13146 35 2PZ -0.01402 -0.06693 -0.04536 -0.01846 0.01263 36 3S -0.06376 -0.08562 0.19753 -0.04734 0.60110 37 3PX -0.42446 -0.10949 0.31109 -0.02778 0.03981 38 3PY 0.02299 0.02603 -0.11011 0.01341 -0.10888 39 3PZ 0.29568 -0.22045 -0.11323 -0.22891 0.03004 40 4XX -0.19871 -0.04042 -0.02243 0.27078 -0.22917 41 4YY -0.01767 0.01135 -0.00363 -0.06274 0.20435 42 4ZZ 0.21635 0.00500 0.04790 -0.22952 -0.10272 43 4XY -0.37863 0.03812 -0.02308 -0.09061 -0.10102 44 4XZ 0.42738 -0.00965 -0.04016 0.14735 0.05710 45 4YZ 0.17744 0.11257 0.11551 -0.47801 0.05864 46 6 H 1S 0.00173 0.01913 -0.03121 0.02322 -0.03247 47 2S 0.12147 0.15706 -0.12117 0.04112 -0.16358 48 3PX 0.21344 -0.04804 0.01491 -0.21948 0.18345 49 3PY 0.14978 -0.08066 -0.00950 0.25334 0.03219 50 3PZ -0.45868 -0.00487 0.06515 0.19502 0.01373 51 7 H 1S 0.02705 -0.00712 -0.04230 -0.01339 -0.02703 52 2S 0.18637 -0.16487 -0.11211 -0.12195 -0.11873 53 3PX 0.48727 0.03187 -0.10946 0.10854 0.04672 54 3PY 0.13744 0.07570 0.12544 -0.32046 0.04560 55 3PZ 0.09398 -0.06883 -0.04256 -0.11164 -0.13301 56 8 H 1S -0.03180 0.00976 0.01964 0.00705 -0.03333 57 2S -0.23908 0.00759 0.24915 0.05575 -0.08522 58 3PX -0.05124 0.02244 0.07288 0.21770 -0.16678 59 3PY -0.29108 -0.01763 -0.08519 0.09453 -0.09262 60 3PZ 0.05684 0.03140 -0.10645 0.32637 0.04422 61 9 C 1S -0.00190 -0.01361 0.03031 -0.02935 0.01537 62 2S 0.01310 0.01815 -0.00138 0.10978 -0.14267 63 2PX -0.00842 -0.01400 -0.03549 0.07081 -0.05734 64 2PY -0.01410 0.06765 -0.03633 -0.00430 0.00705 65 2PZ 0.05419 0.02745 0.01966 -0.00152 -0.01171 66 3S 0.01192 0.27339 -0.61768 0.46002 -0.13275 67 3PX 0.14799 0.31242 -0.33276 0.31095 -0.10600 68 3PY -0.20710 -0.09746 0.00530 0.00608 0.18716 69 3PZ -0.09477 -0.23291 0.02716 -0.21730 0.02820 70 4XX -0.02002 -0.18517 -0.19589 -0.01480 0.05246 71 4YY -0.03215 0.01956 0.06299 -0.04697 0.02292 72 4ZZ 0.05493 0.15901 0.16568 0.00710 -0.02468 73 4XY -0.11617 -0.00161 -0.18831 -0.27390 -0.35781 74 4XZ 0.06798 -0.05717 0.03362 0.30597 0.24276 75 4YZ 0.15402 0.50719 0.26606 0.14187 -0.22055 76 10 H 1S -0.00059 -0.03714 0.07539 -0.06420 -0.00367 77 2S 0.00022 -0.17430 0.13432 -0.21203 0.05960 78 3PX 0.00487 -0.09263 0.09649 0.21185 0.28152 79 3PY 0.15715 0.39060 0.11926 0.17122 -0.19674 80 3PZ 0.09221 0.04803 0.16794 -0.06905 0.02694 81 11 H 1S -0.00790 -0.03518 0.07895 -0.04248 0.01861 82 2S -0.16189 -0.04406 0.04731 -0.09358 0.15551 83 3PX -0.12243 -0.07043 -0.09148 -0.27889 -0.24255 84 3PY -0.04578 0.05159 0.05292 -0.10831 0.06590 85 3PZ 0.13279 0.41830 0.13487 0.17707 -0.18581 86 12 H 1S 0.02326 0.01946 0.01222 0.00155 -0.00880 87 2S 0.11548 0.12565 -0.06573 0.13710 -0.08146 88 3PX -0.04510 -0.21244 -0.07078 -0.03467 0.04160 89 3PY -0.05514 -0.13638 -0.17148 -0.24093 -0.17834 90 3PZ -0.01279 -0.15366 -0.07583 0.14718 0.23626 91 13 C 1S 0.01972 0.00025 0.01981 -0.03309 0.00758 92 2S -0.20382 -0.11307 0.14515 0.09406 -0.10169 93 2PX -0.14286 -0.02597 -0.28217 0.02311 0.16311 94 2PY -0.03661 -0.00579 -0.11084 0.02471 0.10194 95 2PZ -0.12350 -0.00066 -0.04441 -0.00765 0.02143 96 3S -0.31172 0.22358 -1.31543 0.84431 0.12884 97 3PX 0.09365 0.21498 -0.59295 0.17099 0.12686 98 3PY 0.40895 0.12429 -0.55134 0.12684 0.19314 99 3PZ -0.12724 0.47772 -0.63366 0.27958 0.13041 100 4XX -0.03763 -0.10537 -0.32403 0.08623 0.09137 101 4YY 0.13405 0.03250 0.13805 -0.07086 -0.03441 102 4ZZ -0.05982 0.12216 0.09940 -0.03549 0.00314 103 4XY -0.17904 -0.04376 -0.38038 -0.03161 0.14765 104 4XZ -0.18027 -0.14479 -0.03234 0.05464 0.09866 105 4YZ -0.23760 0.05291 0.31533 -0.01513 -0.10010 106 14 H 1S 0.05431 -0.01507 -0.01082 -0.06219 0.01278 107 2S 0.33164 0.00108 -0.03877 -0.09893 0.15097 108 3PX -0.12895 -0.08317 -0.08234 -0.05476 0.08185 109 3PY 0.10478 -0.00035 -0.01355 -0.09694 0.12986 110 3PZ -0.14822 -0.11347 0.38967 -0.05469 -0.14882 111 15 H 1S -0.01094 0.02000 0.04294 -0.01938 0.00467 112 2S -0.09277 0.23600 -0.05418 -0.08210 0.02257 113 3PX -0.09045 -0.15624 0.21642 -0.03898 -0.02639 114 3PY -0.28082 -0.02906 0.36837 0.00214 -0.13399 115 3PZ -0.06839 0.05069 0.09356 -0.14282 -0.00767 116 16 N 1S 0.00358 0.00185 -0.01188 -0.00010 0.00518 117 2S 0.01120 0.01289 -0.08756 0.02535 0.02490 118 2PX -0.00767 -0.00673 0.03798 0.00314 -0.01251 119 2PY 0.00876 0.00762 0.00338 -0.00771 0.03032 120 2PZ 0.02316 -0.00903 0.00663 -0.03939 0.00217 121 3S -0.02968 -0.06498 0.45554 -0.09047 -0.16779 122 3PX 0.01209 0.02767 -0.14607 -0.01555 -0.01791 123 3PY 0.06038 0.04418 -0.11615 0.07007 -0.53347 124 3PZ -0.11264 0.26451 -0.19833 0.60781 0.05020 125 4XX -0.04156 -0.28147 -0.18977 -0.25539 0.28271 126 4YY 0.10066 0.03139 0.05769 -0.11687 -0.51008 127 4ZZ -0.05731 0.24879 0.10000 0.36440 0.24970 128 4XY -0.22420 0.04572 -0.04284 -0.11787 -0.12370 129 4XZ 0.09949 -0.15572 0.28167 0.05047 0.11498 130 4YZ 0.04999 0.18306 0.19794 -0.41751 0.16634 131 17 H 1S 0.02370 0.01960 -0.11074 0.00788 0.04874 132 2S -0.03044 -0.08572 0.10354 -0.00403 -0.03807 133 3PX -0.10150 0.08778 0.14435 0.05662 -0.05488 134 3PY 0.09411 0.01069 0.00846 -0.03569 -0.00307 135 3PZ -0.14718 -0.00039 0.15372 0.05215 0.02835 136 18 O 1S -0.01906 -0.00546 -0.01789 0.02609 -0.01142 137 2S -0.02629 0.13862 -0.49515 0.17410 0.12995 138 2PX -0.00092 -0.02158 0.00936 -0.01201 -0.01286 139 2PY 0.03023 -0.00715 0.01006 -0.02887 -0.01351 140 2PZ -0.06338 -0.02002 0.01626 0.00074 0.03170 141 3S 0.26191 -0.36190 1.63461 -0.79447 -0.28211 142 3PX -0.18995 0.13411 -0.67596 0.25590 0.20104 143 3PY -0.15853 0.06980 -0.25306 0.16386 0.05313 144 3PZ 0.01018 -0.01903 -0.52722 0.13433 0.10509 145 4XX 0.29172 -0.08118 -0.05586 -0.02312 -0.08467 146 4YY -0.12057 0.01157 -0.12133 0.08394 -0.04281 147 4ZZ -0.20775 0.05164 0.20392 0.10807 -0.07046 148 4XY 0.22714 0.01056 0.12325 -0.13205 -0.07576 149 4XZ 0.10222 0.07934 0.33364 -0.06796 -0.12615 150 4YZ 0.13455 0.02461 -0.00212 -0.08304 0.00746 131 132 133 134 135 V V V V V Eigenvalues -- 2.76838 2.81849 2.97621 3.03962 3.04957 1 1 C 1S 0.00697 0.00669 -0.06883 0.01097 -0.08123 2 2S 0.12280 -0.22863 0.49010 -0.08791 0.62135 3 2PX 0.08886 0.05699 0.01419 0.14527 -0.06105 4 2PY -0.01697 -0.00485 -0.08684 0.07021 -0.01102 5 2PZ -0.02611 0.03821 0.19216 -0.02106 0.33734 6 3S -0.23306 0.10228 0.51691 -0.07511 0.54497 7 3PX 0.05565 0.28876 0.03689 0.04321 -0.02258 8 3PY 0.03576 -0.19370 -0.04723 0.01978 -0.09267 9 3PZ 0.14192 -0.13676 0.08949 -0.05751 0.40420 10 4XX -0.04987 0.07812 0.07239 0.00042 0.19447 11 4YY 0.01094 0.01101 0.08589 -0.07146 0.07716 12 4ZZ -0.01833 -0.05544 -0.33522 0.10541 -0.54235 13 4XY -0.22233 0.04550 -0.00493 0.03120 -0.04525 14 4XZ 0.21528 -0.05006 0.03430 0.13663 -0.01250 15 4YZ -0.04756 0.03287 0.09569 0.01870 0.25679 16 2 H 1S 0.02195 -0.02338 -0.17987 -0.04876 -0.20229 17 2S -0.10365 -0.07773 -0.18954 -0.03772 -0.33965 18 3PX 0.03643 -0.06814 0.31922 0.09549 0.41916 19 3PY 0.18391 0.04961 0.15137 0.05204 0.14614 20 3PZ -0.09151 0.07465 0.17500 0.00478 0.21960 21 3 H 1S 0.03337 0.05569 -0.16608 0.07951 -0.26589 22 2S 0.04286 0.25651 -0.12335 0.09247 -0.36059 23 3PX 0.05623 0.14070 -0.27813 0.12269 -0.49208 24 3PY -0.18844 -0.02549 0.14266 -0.11288 0.24179 25 3PZ 0.08932 -0.07834 0.15107 -0.05461 0.22495 26 4 H 1S 0.03342 -0.04424 -0.20895 0.05885 -0.20077 27 2S 0.04190 -0.06305 -0.19283 0.08535 -0.27480 28 3PX -0.20783 -0.03305 -0.04054 -0.03399 -0.01790 29 3PY 0.01865 0.05256 -0.43266 0.14660 -0.42896 30 3PZ -0.05334 0.04298 0.03289 0.01422 0.06262 31 5 C 1S 0.00587 -0.01935 -0.07522 0.04857 0.07143 32 2S 0.10645 -0.03387 0.55124 -0.39520 -0.54971 33 2PX 0.06093 -0.01646 0.02300 0.13866 -0.01760 34 2PY -0.01274 -0.01732 0.24639 -0.19872 -0.32353 35 2PZ -0.01217 -0.02749 -0.04888 0.07777 -0.05404 36 3S -0.20636 0.43364 0.54358 -0.29834 -0.47576 37 3PX 0.04288 0.07273 0.01610 0.06624 -0.00180 38 3PY 0.11579 -0.14356 0.15135 -0.27382 -0.40205 39 3PZ 0.15848 -0.03643 -0.00832 0.03192 0.02787 40 4XX -0.01674 0.03220 0.08938 -0.08255 -0.19294 41 4YY -0.01602 0.03376 -0.41271 0.37927 0.55163 42 4ZZ -0.00250 -0.05675 0.13254 -0.12679 -0.11999 43 4XY 0.31785 0.06878 0.01675 0.13265 -0.02295 44 4XZ -0.24254 -0.05691 0.00386 0.06204 -0.00848 45 4YZ 0.01826 -0.09787 0.03939 0.00410 -0.14270 46 6 H 1S -0.00264 -0.02451 -0.20127 0.04897 0.22289 47 2S -0.07991 -0.04430 -0.22338 0.11444 0.34529 48 3PX 0.05053 -0.02880 0.35401 -0.10907 -0.42275 49 3PY -0.17557 -0.01436 0.16186 -0.09540 -0.18055 50 3PZ 0.14296 0.09096 0.22584 -0.04782 -0.25103 51 7 H 1S 0.03888 -0.05508 -0.22814 0.16290 0.16923 52 2S 0.08782 -0.09205 -0.20553 0.21657 0.25422 53 3PX -0.24983 -0.05565 0.01734 -0.06761 -0.01030 54 3PY -0.02381 -0.01027 0.11996 -0.07264 -0.11616 55 3PZ -0.01024 -0.10405 -0.46571 0.35574 0.35571 56 8 H 1S 0.02013 -0.01922 -0.19364 0.18901 0.21306 57 2S -0.00683 -0.00554 -0.17613 0.26716 0.30991 58 3PX 0.01953 0.00376 -0.34473 0.34888 0.41483 59 3PY 0.16336 0.07962 0.15784 -0.13133 -0.17867 60 3PZ -0.22533 0.02694 0.15221 -0.19828 -0.16194 61 9 C 1S 0.03870 0.01884 -0.05552 -0.09309 0.01802 62 2S -0.34962 0.08888 0.45058 0.75104 -0.13879 63 2PX -0.06339 0.01913 -0.19126 -0.28667 0.01314 64 2PY -0.04958 0.04373 -0.09618 -0.12959 0.17198 65 2PZ -0.07460 -0.04172 -0.11949 -0.22310 -0.04473 66 3S -0.35756 -0.47138 0.30859 0.59676 -0.13436 67 3PX 0.16434 -0.33540 -0.15073 -0.42127 0.05936 68 3PY -0.11362 0.10754 -0.05176 -0.16940 0.10178 69 3PZ -0.16493 0.01360 -0.05658 -0.24322 0.00340 70 4XX -0.12445 -0.03556 -0.18285 -0.38200 0.10835 71 4YY 0.12331 -0.00729 0.05778 0.02037 -0.15043 72 4ZZ 0.15393 0.02626 0.02844 0.01145 0.12967 73 4XY -0.09040 -0.04418 -0.17046 -0.32049 -0.01362 74 4XZ -0.16580 0.05053 -0.22036 -0.37493 0.08114 75 4YZ 0.13488 0.02083 -0.08477 -0.21142 0.01630 76 10 H 1S -0.00321 0.05891 -0.17597 -0.26987 -0.02152 77 2S 0.02147 0.01446 -0.14477 -0.40279 -0.00769 78 3PX -0.10748 0.08765 0.00688 0.04004 0.04775 79 3PY 0.12668 -0.03069 0.10948 0.15974 0.00314 80 3PZ 0.12223 -0.02038 -0.37458 -0.60205 -0.03186 81 11 H 1S -0.00249 0.09028 -0.17181 -0.23061 0.12967 82 2S 0.05871 0.12085 -0.15634 -0.35810 0.18173 83 3PX -0.06933 -0.01241 0.00607 0.00414 -0.05663 84 3PY 0.12129 0.10385 -0.38683 -0.54572 0.27432 85 3PZ 0.15541 -0.02279 0.03840 0.03723 -0.02777 86 12 H 1S 0.04407 0.01453 -0.19045 -0.24467 0.00909 87 2S 0.24316 -0.09719 -0.15838 -0.38358 0.04371 88 3PX 0.03320 0.03864 -0.34124 -0.47364 0.03010 89 3PY -0.15788 -0.05563 0.12696 0.18015 -0.04851 90 3PZ -0.20431 0.03801 0.14022 0.23155 0.01955 91 13 C 1S -0.05896 0.02937 -0.03125 0.03834 -0.02584 92 2S 0.00311 0.03473 0.24930 -0.28682 0.19972 93 2PX -0.04243 -0.29487 -0.05477 -0.03636 0.01015 94 2PY 0.06617 0.06532 -0.11398 0.16051 -0.00021 95 2PZ 0.00644 -0.29586 -0.15333 0.12326 -0.18654 96 3S 1.50386 -1.36594 0.12905 -0.44647 0.21382 97 3PX 0.12026 -0.55144 -0.07008 -0.21928 0.09506 98 3PY 0.51635 -0.14530 -0.05712 0.08315 0.05870 99 3PZ 0.55541 -1.11624 -0.13035 0.04033 -0.19296 100 4XX 0.23389 -0.18522 -0.24111 0.28937 -0.20705 101 4YY -0.14699 -0.01352 0.07572 -0.12061 -0.05225 102 4ZZ -0.16677 0.04469 0.07430 -0.06291 0.16778 103 4XY -0.09617 0.21492 -0.01645 -0.09302 0.06957 104 4XZ -0.23722 -0.66799 -0.07179 -0.08677 0.00251 105 4YZ -0.34800 0.07140 -0.12408 0.08572 -0.09552 106 14 H 1S -0.05413 0.18253 -0.14375 0.16884 -0.03505 107 2S -0.02572 0.24031 -0.06259 0.24192 -0.00075 108 3PX -0.04589 0.35202 -0.01772 0.04076 0.02311 109 3PY -0.11247 0.24383 -0.26142 0.35302 -0.08414 110 3PZ -0.37165 0.28240 0.05027 -0.08134 0.03236 111 15 H 1S -0.08748 -0.08567 -0.17223 0.14134 -0.19052 112 2S -0.04949 -0.39822 -0.11628 0.19537 -0.25809 113 3PX -0.15037 -0.23770 -0.02967 0.02316 -0.05312 114 3PY -0.34918 0.19097 0.06605 -0.09027 0.06945 115 3PZ -0.22029 -0.13036 -0.29981 0.29282 -0.35339 116 16 N 1S 0.00638 0.00066 -0.03995 0.00136 -0.00456 117 2S 0.06756 -0.10013 0.15670 0.01307 -0.00091 118 2PX 0.03077 0.00360 -0.02041 -0.09256 0.02630 119 2PY 0.00449 0.02079 0.02667 -0.07100 -0.08217 120 2PZ 0.00833 0.01354 0.02086 -0.04054 0.07823 121 3S -0.28722 0.34656 0.18209 -0.01163 0.04195 122 3PX -0.72939 0.04216 -0.08868 -0.28346 0.06315 123 3PY 0.10244 -0.29802 -0.00977 -0.21376 -0.33253 124 3PZ 0.08484 -0.04671 -0.06500 -0.09914 0.25769 125 4XX -0.08145 -0.01033 -0.08850 0.11936 0.00703 126 4YY 0.03372 -0.14943 -0.01871 -0.14584 -0.29857 127 4ZZ 0.05688 0.20491 -0.05053 0.03829 0.26497 128 4XY 0.42190 0.11323 0.05842 0.17855 -0.06031 129 4XZ 0.39260 -0.06912 0.06102 0.22292 -0.05978 130 4YZ -0.00852 -0.00846 0.00784 0.09734 -0.04454 131 17 H 1S 0.05391 0.07322 -0.09320 0.13570 -0.03749 132 2S -0.12350 0.24847 0.00940 0.06423 -0.07193 133 3PX -0.06483 -0.32872 0.03178 -0.07377 0.05883 134 3PY 0.07056 -0.21445 0.06883 -0.11363 0.06800 135 3PZ -0.12667 -0.38901 -0.07683 0.08220 -0.06512 136 18 O 1S -0.01927 -0.03418 0.00159 0.00825 -0.00510 137 2S 0.37649 -0.42890 -0.01619 -0.12724 0.05642 138 2PX -0.05842 -0.00990 -0.00638 -0.01715 0.00226 139 2PY -0.00325 0.00394 0.01541 -0.03077 0.03729 140 2PZ -0.06082 -0.03373 -0.06253 0.05483 -0.05315 141 3S -0.85635 1.61811 0.13537 0.16134 -0.00409 142 3PX 0.39556 -0.79960 -0.04578 -0.16443 0.05037 143 3PY 0.16311 -0.57645 0.01814 -0.14137 -0.00325 144 3PZ 0.27391 -0.01520 -0.00805 -0.03110 0.06523 145 4XX 0.14735 0.35904 0.05692 0.08978 -0.02646 146 4YY -0.09207 0.12098 0.05362 -0.05253 0.02871 147 4ZZ -0.22421 -0.60905 0.01631 -0.01605 0.00580 148 4XY -0.03969 0.57450 0.06883 -0.03709 0.04139 149 4XZ -0.13482 0.22370 -0.00461 0.07677 -0.03767 150 4YZ -0.00201 0.36882 0.00240 0.06363 -0.01320 136 137 138 139 140 V V V V V Eigenvalues -- 3.06837 3.21017 3.22192 3.22353 3.23887 1 1 C 1S 0.04495 0.00561 -0.00676 -0.01800 -0.00395 2 2S -0.44101 -0.02692 0.03448 -0.09042 -0.02233 3 2PX -0.00289 -0.11946 -0.27716 -0.23336 0.58706 4 2PY 0.12584 -0.44200 0.39691 -0.11502 -0.00953 5 2PZ -0.20807 -0.11230 0.01140 -0.16401 0.02272 6 3S -0.18716 -0.04552 0.07242 0.42937 0.11980 7 3PX 0.12729 -0.17155 -0.36006 -0.21793 0.50078 8 3PY 0.08153 -0.50634 0.38081 -0.05021 0.00463 9 3PZ -0.33675 -0.12857 0.00029 -0.29298 -0.00521 10 4XX -0.10267 -0.42092 0.26209 -0.29709 0.05171 11 4YY -0.14899 0.55444 -0.49772 0.10026 -0.07496 12 4ZZ 0.42308 -0.09045 0.11966 0.06075 0.02949 13 4XY 0.01204 -0.01708 -0.31509 -0.17611 0.52082 14 4XZ -0.04856 -0.09768 -0.27598 -0.22618 0.57301 15 4YZ -0.08625 -0.14421 0.10225 -0.11889 -0.01616 16 2 H 1S 0.11419 0.28572 0.09956 0.27861 -0.49952 17 2S 0.15346 0.31921 0.12413 0.24590 -0.37779 18 3PX -0.22950 -0.35211 -0.12489 -0.37120 0.57400 19 3PY -0.11298 -0.12311 -0.05974 -0.15204 0.22291 20 3PZ -0.15324 -0.19059 -0.06939 -0.22701 0.33029 21 3 H 1S 0.13472 0.13825 -0.39338 -0.07166 0.45060 22 2S 0.23559 0.11036 -0.36930 -0.08201 0.33860 23 3PX 0.21513 0.17050 -0.43405 -0.04241 0.52073 24 3PY -0.13173 -0.06662 0.23199 0.02835 -0.26317 25 3PZ -0.15398 -0.07152 0.22051 0.00769 -0.27952 26 4 H 1S 0.15897 -0.41863 0.37958 -0.13354 0.01562 27 2S 0.25159 -0.40640 0.31204 -0.07675 -0.00575 28 3PX 0.01854 -0.02604 0.06149 -0.01226 -0.00371 29 3PY 0.39956 -0.59775 0.54846 -0.12170 0.02155 30 3PZ 0.00074 0.05480 -0.07418 0.01520 -0.00559 31 5 C 1S 0.01818 -0.00191 0.01548 -0.00515 0.00115 32 2S -0.17907 0.03057 -0.01033 -0.00212 0.03016 33 2PX -0.05264 0.22350 0.37627 0.03755 0.56218 34 2PY -0.10137 0.06953 0.07120 -0.05886 0.02082 35 2PZ 0.09537 0.55166 -0.23991 -0.32392 -0.11427 36 3S -0.07930 -0.00914 -0.24771 0.08104 -0.06056 37 3PX 0.05554 0.23666 0.45546 0.02468 0.41541 38 3PY -0.15853 0.09272 0.12889 -0.07085 0.04742 39 3PZ 0.04405 0.60669 -0.21960 -0.23884 -0.11557 40 4XX -0.03017 0.48700 -0.17404 -0.35503 -0.18096 41 4YY 0.20074 0.02723 -0.08462 -0.02618 -0.06250 42 4ZZ -0.10992 -0.52085 0.42187 0.32636 0.24930 43 4XY -0.05664 0.17878 0.29945 0.01899 0.47023 44 4XZ -0.02182 0.32734 0.33883 -0.02742 0.55786 45 4YZ 0.05867 0.33743 -0.11642 -0.21508 -0.06026 46 6 H 1S 0.06646 -0.46059 -0.20324 0.15766 -0.38667 47 2S 0.04666 -0.43665 -0.22075 0.09318 -0.26352 48 3PX -0.09371 0.53068 0.24295 -0.17299 0.43227 49 3PY -0.06392 0.25476 0.12958 -0.08482 0.23500 50 3PZ -0.09049 0.31636 0.16342 -0.11296 0.27144 51 7 H 1S 0.08935 0.48934 -0.25609 -0.31681 -0.14900 52 2S 0.17063 0.45640 -0.21508 -0.18134 -0.12139 53 3PX -0.00822 -0.04203 -0.00455 0.02106 0.02058 54 3PY -0.01940 -0.17221 0.11344 0.11645 0.05394 55 3PZ 0.24086 0.66810 -0.38980 -0.39984 -0.21277 56 8 H 1S 0.02601 -0.05526 0.38797 0.17836 0.50511 57 2S 0.07569 -0.06412 0.37553 0.12078 0.35209 58 3PX 0.02437 -0.08859 0.43692 0.21883 0.59330 59 3PY -0.05565 0.02750 -0.18326 -0.11547 -0.27631 60 3PZ -0.04184 0.01009 -0.21039 -0.09712 -0.26433 61 9 C 1S -0.01008 -0.00326 -0.00171 0.00744 -0.02208 62 2S 0.17588 -0.01045 -0.01097 0.04579 -0.01642 63 2PX -0.25220 -0.00628 -0.12601 0.33805 0.12497 64 2PY 0.03268 0.37968 0.45621 -0.15432 0.02346 65 2PZ 0.09261 -0.22636 -0.14147 -0.56961 0.06766 66 3S -0.09433 0.07629 0.03451 -0.19061 0.42357 67 3PX -0.32432 0.00482 -0.08986 0.19418 0.13807 68 3PY 0.02460 0.45654 0.42234 -0.14982 0.10424 69 3PZ 0.04626 -0.26029 -0.11937 -0.52833 0.20799 70 4XX 0.11070 0.06232 0.22655 -0.64662 -0.02390 71 4YY -0.01917 -0.53710 -0.63380 0.13226 -0.06974 72 4ZZ -0.08600 0.44032 0.39467 0.57734 -0.10603 73 4XY -0.17115 0.03379 -0.05406 0.25260 0.10708 74 4XZ -0.22063 -0.03776 -0.13987 0.24181 0.13149 75 4YZ 0.00341 -0.05748 0.00938 -0.42028 0.05818 76 10 H 1S 0.03952 -0.31758 -0.25285 -0.50206 0.03962 77 2S 0.03832 -0.30804 -0.19011 -0.41670 0.08340 78 3PX 0.00288 0.03018 0.00656 0.01271 0.00550 79 3PY -0.05456 0.10247 0.08256 0.19148 -0.03303 80 3PZ -0.00225 -0.42502 -0.33817 -0.73302 0.10338 81 11 H 1S 0.00615 0.38932 0.45864 -0.10043 0.00014 82 2S -0.00583 0.38688 0.38201 -0.09942 0.01510 83 3PX 0.01948 -0.01632 0.00026 -0.00321 0.01661 84 3PY -0.06192 0.56767 0.66288 -0.18662 0.05033 85 3PZ -0.04572 -0.02923 -0.05063 0.01793 -0.01161 86 12 H 1S -0.22836 -0.04567 -0.19829 0.55732 0.04818 87 2S -0.28076 -0.04767 -0.16492 0.41223 -0.02653 88 3PX -0.35296 -0.04651 -0.24359 0.66092 0.11804 89 3PY 0.17059 -0.00176 0.08642 -0.25773 -0.02759 90 3PZ 0.19000 0.03703 0.11554 -0.29619 -0.03695 91 13 C 1S -0.06611 0.00106 -0.01926 0.03348 0.03227 92 2S 0.63181 0.00096 0.01119 0.03393 0.00496 93 2PX -0.01723 0.01917 -0.03990 0.06357 0.14786 94 2PY -0.27589 0.06228 -0.16551 0.04625 0.06881 95 2PZ -0.34709 -0.05304 0.09938 -0.07007 -0.04384 96 3S 0.09122 -0.01087 0.32229 -0.72613 -0.38010 97 3PX -0.02079 -0.00038 -0.04384 0.07962 0.14748 98 3PY -0.38057 0.02017 -0.31387 -0.07261 -0.03730 99 3PZ -0.50945 -0.04252 0.30362 -0.07808 -0.14739 100 4XX -0.68314 0.00300 -0.05884 0.00848 0.08373 101 4YY 0.19317 -0.09118 0.20925 0.00464 -0.02051 102 4ZZ 0.22092 0.10487 -0.27931 0.21965 0.22216 103 4XY 0.09021 -0.00991 0.03545 0.03899 0.11393 104 4XZ 0.03021 0.03590 -0.06443 0.05015 0.15518 105 4YZ -0.31802 -0.00094 -0.03468 0.01912 0.02604 106 14 H 1S -0.31170 0.06240 -0.22121 0.08359 0.08739 107 2S -0.35854 0.03192 -0.31715 0.10047 0.04996 108 3PX -0.02469 0.00555 -0.03495 0.02222 0.02538 109 3PY -0.62326 0.09106 -0.28463 0.07886 0.08349 110 3PZ 0.12719 -0.00784 0.00725 0.02058 0.02093 111 15 H 1S -0.38586 -0.06054 0.15557 -0.05966 -0.07511 112 2S -0.41928 -0.04815 0.19133 0.06196 -0.05378 113 3PX -0.02447 0.00239 0.01099 0.01343 0.01135 114 3PY 0.17390 0.02644 -0.04810 0.04833 0.05563 115 3PZ -0.70720 -0.09344 0.20899 -0.13188 -0.13492 116 16 N 1S -0.00620 0.00091 -0.00349 0.00610 0.00911 117 2S -0.03993 -0.00149 0.01974 -0.03592 -0.02179 118 2PX 0.03850 -0.00282 0.00489 -0.00924 -0.03543 119 2PY -0.02761 0.00105 -0.01638 0.01035 0.00451 120 2PZ -0.06482 -0.00169 0.00460 0.01717 0.00330 121 3S 0.16141 -0.01140 -0.02141 0.03822 -0.09398 122 3PX 0.07721 0.07383 -0.02679 0.06816 0.42645 123 3PY -0.22515 0.05293 0.24627 -0.12783 0.09722 124 3PZ -0.40269 0.02063 -0.10687 -0.40947 0.02457 125 4XX 0.25023 -0.02084 -0.03328 0.17716 0.02589 126 4YY -0.09723 0.01964 0.10508 0.00554 0.07302 127 4ZZ -0.17174 0.00818 -0.11023 -0.11604 -0.01821 128 4XY -0.05052 -0.03403 0.01496 -0.01703 -0.14292 129 4XZ -0.03000 -0.02441 -0.00144 0.00995 -0.17011 130 4YZ 0.19837 -0.00918 -0.00741 0.11779 -0.03044 131 17 H 1S -0.34926 -0.03387 0.28300 -0.46345 -0.29379 132 2S -0.16150 0.00452 0.17197 -0.27878 -0.20683 133 3PX 0.17827 0.02152 -0.19579 0.23677 0.14715 134 3PY 0.29996 0.00559 -0.18255 0.31382 0.19795 135 3PZ -0.20789 0.01176 0.11476 -0.22085 -0.14506 136 18 O 1S -0.05269 -0.00457 0.03306 -0.07390 -0.05487 137 2S 0.02935 0.00847 0.00326 -0.00921 0.09310 138 2PX 0.02744 0.00485 -0.06814 0.10410 0.06079 139 2PY 0.10653 -0.00468 -0.08698 0.13204 0.08633 140 2PZ -0.12029 0.00781 0.05204 -0.07142 -0.04139 141 3S 0.84461 0.03143 -0.49666 1.02445 0.51066 142 3PX -0.03669 0.01989 -0.07296 0.08149 0.24055 143 3PY 0.10883 0.04006 -0.12079 0.23542 0.21387 144 3PZ -0.21194 -0.03199 0.10940 -0.27594 -0.07971 145 4XX -0.10239 -0.04774 0.16374 -0.26153 -0.31768 146 4YY -0.02242 0.00497 -0.02665 -0.07100 -0.03484 147 4ZZ -0.08019 -0.00486 0.06376 -0.16883 -0.11644 148 4XY 0.19298 -0.02021 -0.06977 0.18152 0.06830 149 4XZ -0.06141 0.00100 0.08583 -0.15110 -0.16793 150 4YZ -0.11847 -0.02271 0.17541 -0.25119 -0.18720 141 142 143 144 145 V V V V V Eigenvalues -- 3.25587 3.28285 3.31122 3.33357 3.79778 1 1 C 1S -0.01106 0.01614 -0.00132 0.00255 -0.03483 2 2S -0.06923 -0.10718 -0.04666 -0.02685 0.12528 3 2PX 0.07543 -0.31513 -0.20156 0.32277 0.02151 4 2PY 0.29968 0.21581 -0.43978 -0.06123 0.03303 5 2PZ 0.02731 0.16119 -0.12337 0.02836 -0.00976 6 3S 0.27702 -0.07499 0.09582 0.05023 0.13893 7 3PX 0.19648 -0.19642 -0.08997 0.25555 0.08332 8 3PY 0.16620 0.14025 -0.34026 -0.05294 0.03593 9 3PZ -0.10033 0.12670 -0.12600 -0.00032 0.07571 10 4XX 0.24873 0.37949 -0.47034 0.00669 -0.07917 11 4YY -0.42143 -0.12681 0.62992 0.06040 -0.12394 12 4ZZ 0.13088 -0.01273 -0.14371 -0.01602 -0.09918 13 4XY 0.00107 -0.33124 -0.09241 0.29630 -0.00709 14 4XZ 0.08106 -0.32435 -0.21764 0.38704 -0.06303 15 4YZ 0.08058 0.16843 -0.23509 -0.01322 -0.04494 16 2 H 1S -0.20208 0.09777 0.35136 -0.25408 0.07325 17 2S -0.16489 0.07214 0.25547 -0.22362 -0.23514 18 3PX 0.19384 -0.11090 -0.43727 0.31322 -0.03093 19 3PY 0.10288 -0.03866 -0.16311 0.13205 0.01231 20 3PZ 0.10814 -0.04197 -0.23134 0.15933 0.06385 21 3 H 1S -0.08026 -0.40292 0.07145 0.25743 -0.01158 22 2S 0.04198 -0.27989 0.09803 0.23555 -0.00248 23 3PX -0.06245 -0.48072 0.09699 0.31258 -0.00743 24 3PY 0.03042 0.24417 -0.05321 -0.16682 0.00881 25 3PZ 0.05295 0.24749 -0.04014 -0.14197 0.00767 26 4 H 1S 0.28098 0.16043 -0.43591 -0.05558 -0.00219 27 2S 0.13603 0.11730 -0.36785 -0.04656 0.05462 28 3PX -0.01120 -0.00355 -0.04944 -0.01624 0.01648 29 3PY 0.42338 0.22255 -0.61912 -0.07430 0.02911 30 3PZ -0.05150 0.00134 0.04370 0.00777 -0.00891 31 5 C 1S 0.02406 -0.00320 -0.00721 -0.00086 -0.04294 32 2S 0.06449 -0.01080 0.02055 -0.05215 0.19146 33 2PX -0.24841 0.19218 0.06842 -0.34682 0.01036 34 2PY 0.15886 0.03259 -0.05921 0.00027 -0.02876 35 2PZ -0.00559 0.28639 -0.40877 -0.04496 0.02801 36 3S -0.50572 0.06273 0.07972 0.06838 0.18924 37 3PX -0.27686 0.23887 0.09384 -0.17605 0.00294 38 3PY 0.31399 -0.00464 -0.06331 -0.03110 -0.00316 39 3PZ -0.01080 0.11667 -0.33353 -0.08381 0.01737 40 4XX 0.22267 0.25313 -0.45751 0.03176 -0.14073 41 4YY -0.15573 0.01102 -0.06653 -0.00613 -0.10360 42 4ZZ 0.11448 -0.27212 0.44661 0.00733 -0.18513 43 4XY -0.22835 0.18931 0.06248 -0.36338 -0.05805 44 4XZ -0.25833 0.24470 -0.01321 -0.38547 -0.01651 45 4YZ 0.03703 0.19341 -0.33939 -0.07226 -0.02873 46 6 H 1S 0.17079 -0.28712 0.16891 0.29139 0.07278 47 2S 0.14100 -0.26442 0.11262 0.20067 -0.09562 48 3PX -0.13191 0.31379 -0.20411 -0.34827 -0.03525 49 3PY -0.05078 0.17327 -0.09061 -0.12936 0.01541 50 3PZ -0.09473 0.23520 -0.10750 -0.19527 -0.00526 51 7 H 1S -0.01065 0.21866 -0.38754 -0.05444 0.00631 52 2S 0.00319 0.14798 -0.32639 -0.03699 0.02526 53 3PX 0.01915 -0.03033 0.01979 -0.00185 0.01472 54 3PY 0.02756 -0.09602 0.11497 0.00074 -0.00593 55 3PZ -0.06694 0.33546 -0.53495 -0.04581 0.04019 56 8 H 1S -0.25380 0.03747 0.23344 -0.26120 -0.00829 57 2S -0.23049 0.11839 0.21895 -0.16971 -0.02847 58 3PX -0.34732 0.06154 0.30165 -0.31653 -0.00184 59 3PY 0.16046 -0.01314 -0.11452 0.13576 0.00358 60 3PZ 0.16577 -0.01573 -0.13143 0.15809 0.00998 61 9 C 1S -0.00477 -0.01013 0.00991 -0.00158 -0.02543 62 2S -0.00046 0.07190 0.02504 0.05158 0.47045 63 2PX -0.10252 -0.00005 -0.33076 -0.06124 0.01295 64 2PY 0.31343 -0.19043 0.12691 0.30477 -0.02422 65 2PZ -0.06540 0.17493 0.31461 -0.17026 -0.02512 66 3S 0.09514 0.09226 -0.18363 -0.03502 -0.78893 67 3PX -0.04369 -0.05031 -0.38051 -0.12972 -0.57844 68 3PY 0.16741 -0.11426 0.10547 0.25845 -0.02001 69 3PZ -0.02003 0.10498 0.24290 -0.13299 -0.01726 70 4XX 0.18253 -0.02997 0.53307 0.08794 -0.21317 71 4YY -0.46050 0.27229 -0.12259 -0.51632 -0.15652 72 4ZZ 0.24803 -0.35226 -0.33291 0.39026 -0.18545 73 4XY -0.06980 -0.01855 -0.27888 -0.07756 0.01897 74 4XZ -0.11228 -0.00378 -0.31852 -0.06929 0.00824 75 4YZ 0.03411 0.09192 0.23178 -0.05101 0.02179 76 10 H 1S -0.14774 0.22864 0.29694 -0.21801 0.12799 77 2S -0.07787 0.09231 0.23618 -0.23942 0.04234 78 3PX -0.00031 -0.00274 -0.01749 0.03274 0.02404 79 3PY 0.06352 -0.07047 -0.12144 0.09253 -0.03358 80 3PZ -0.19008 0.29288 0.37513 -0.33936 0.02300 81 11 H 1S 0.31932 -0.18524 0.12543 0.32677 0.10868 82 2S 0.14309 -0.17446 0.10491 0.27993 0.02089 83 3PX -0.00147 0.01551 -0.00089 -0.01844 0.02656 84 3PY 0.44760 -0.28643 0.14716 0.45576 0.00541 85 3PZ -0.02138 0.03496 -0.02615 -0.04383 -0.02777 86 12 H 1S -0.17633 -0.03204 -0.45185 -0.10337 0.04685 87 2S -0.10015 -0.02255 -0.41267 -0.10391 -0.14445 88 3PX -0.20931 -0.02168 -0.56139 -0.11626 0.03535 89 3PY 0.08361 0.00486 0.23739 0.04349 0.00117 90 3PZ 0.08109 0.01169 0.27632 0.07074 0.00108 91 13 C 1S 0.01012 0.02810 0.01658 0.01732 -0.09070 92 2S -0.07738 0.02057 -0.06726 0.01326 0.71946 93 2PX 0.03806 0.03469 0.03377 0.01183 -0.10396 94 2PY 0.52275 0.02548 0.14175 -0.28389 -0.02907 95 2PZ -0.21513 0.25446 0.05447 0.38368 -0.03890 96 3S -0.00216 -0.68459 -0.25085 -0.45994 -2.21975 97 3PX -0.04537 -0.20155 -0.11288 -0.15835 -0.84457 98 3PY 0.53500 -0.19724 0.07899 -0.48397 -0.44137 99 3PZ -0.25056 0.08867 -0.00958 0.33297 -0.90511 100 4XX 0.22890 0.26082 0.24802 0.15170 -0.42565 101 4YY -0.79273 0.11253 -0.19727 0.61717 -0.47760 102 4ZZ 0.60545 -0.28090 0.02092 -0.70087 -0.29446 103 4XY -0.14365 0.05659 0.01674 0.07041 -0.09017 104 4XZ 0.09789 -0.07353 0.04533 -0.03460 0.00778 105 4YZ 0.10827 0.22532 0.09807 0.15070 0.01936 106 14 H 1S 0.60318 0.00917 0.16032 -0.34951 0.24327 107 2S 0.50363 0.06667 0.18203 -0.31878 0.08683 108 3PX 0.01493 0.05690 0.04335 -0.00077 0.03374 109 3PY 0.86515 0.05134 0.25522 -0.46789 0.09862 110 3PZ -0.07660 0.09204 -0.01863 0.10763 0.03709 111 15 H 1S -0.36844 0.30164 0.03141 0.50479 0.09111 112 2S -0.24410 0.27696 0.08387 0.49909 -0.04459 113 3PX 0.01163 -0.03691 0.00947 0.01012 0.11674 114 3PY 0.10793 -0.01469 -0.00529 -0.10789 0.06324 115 3PZ -0.44648 0.39601 0.07401 0.67195 0.04297 116 16 N 1S 0.00284 0.01270 0.00596 0.00912 -0.12973 117 2S -0.00480 -0.06460 -0.01116 -0.03882 0.02646 118 2PX 0.00104 -0.00755 0.00042 -0.00393 0.06650 119 2PY -0.01437 0.00353 0.00869 -0.00178 0.03447 120 2PZ -0.00168 -0.00995 0.00337 0.00623 0.02331 121 3S 0.01448 0.07577 -0.01894 0.02103 1.71875 122 3PX -0.11108 -0.02751 -0.14818 -0.02358 -0.07352 123 3PY 0.43175 -0.00221 -0.06115 0.01696 -0.39364 124 3PZ -0.06321 0.17220 -0.05896 -0.03827 -0.28915 125 4XX -0.11920 -0.06667 0.10826 0.02000 -0.31878 126 4YY 0.26363 0.03137 -0.01971 -0.00090 -0.35394 127 4ZZ -0.11979 0.18397 -0.03917 0.08218 -0.37535 128 4XY 0.00924 0.09231 0.09031 -0.07696 -0.02238 129 4XZ 0.08531 -0.01865 0.05533 0.11016 -0.01867 130 4YZ -0.02656 -0.03771 -0.12062 -0.04709 0.01520 131 17 H 1S -0.41339 -0.93632 -0.28035 -0.51015 0.69980 132 2S -0.25689 -0.47781 -0.20659 -0.25925 -0.08464 133 3PX 0.32765 0.36120 0.14982 0.10549 -0.22935 134 3PY 0.24059 0.59819 0.18088 0.31974 -0.49393 135 3PZ -0.12923 -0.48743 -0.13091 -0.28682 0.47818 136 18 O 1S -0.03729 -0.14683 -0.05040 -0.09818 -0.48419 137 2S 0.00742 -0.03305 -0.00420 -0.03197 -0.41422 138 2PX 0.10398 0.20627 0.08072 0.10460 0.00357 139 2PY 0.11888 0.24677 0.08989 0.11259 -0.17725 140 2PZ -0.06626 -0.14537 -0.01920 -0.05146 0.26051 141 3S 0.50192 1.96703 0.64327 1.26496 5.27980 142 3PX 0.18742 0.22059 0.10377 0.11015 -1.28966 143 3PY 0.24937 0.46966 0.15660 0.28948 -0.66134 144 3PZ -0.15046 -0.45206 -0.16176 -0.30787 -0.46908 145 4XX -0.25565 -0.46800 -0.18708 -0.25835 -1.49066 146 4YY 0.05743 -0.14473 -0.06592 -0.17730 -1.89458 147 4ZZ -0.02929 -0.41888 -0.15279 -0.31284 -1.63147 148 4XY 0.01820 0.44061 0.07979 0.29343 -0.13741 149 4XZ -0.10801 -0.38410 -0.13142 -0.23960 0.44341 150 4YZ -0.30379 -0.49773 -0.18986 -0.24333 0.35189 146 147 148 149 150 V V V V V Eigenvalues -- 3.98783 4.31196 4.33469 4.34009 4.34744 1 1 C 1S -0.08467 0.14504 -0.20066 0.23251 -0.35720 2 2S 0.62640 -1.05588 1.07292 -1.15348 1.72535 3 2PX -0.00595 -0.01608 -0.05427 -0.02032 0.00598 4 2PY -0.00218 -0.00661 -0.00374 0.04894 0.04425 5 2PZ -0.03212 0.03254 -0.01967 0.01900 0.00438 6 3S -0.91549 -0.84105 1.10506 -1.19663 1.86587 7 3PX -0.04183 0.11556 0.33248 0.12024 0.00764 8 3PY -0.10470 0.00407 0.10581 -0.30645 -0.16371 9 3PZ 0.33275 0.07482 -0.08078 0.10878 -0.32379 10 4XX -0.50143 0.67107 -0.85587 1.03268 -1.45189 11 4YY -0.45911 0.67815 -0.82727 0.89739 -1.53331 12 4ZZ -0.16693 0.72073 -0.81827 0.89882 -1.31294 13 4XY 0.01101 -0.01240 -0.04302 -0.02497 0.00373 14 4XZ 0.00947 -0.03249 -0.08704 -0.02650 0.00477 15 4YZ -0.08130 -0.02639 -0.02634 0.07014 -0.01225 16 2 H 1S 0.12983 -0.06999 0.09007 -0.10425 0.15388 17 2S 0.12574 0.05883 -0.33527 0.17390 -0.20945 18 3PX -0.08388 0.06872 -0.14596 0.12463 -0.20308 19 3PY -0.05307 0.02850 -0.04847 0.10578 -0.06232 20 3PZ -0.03853 0.06108 -0.05882 0.05821 -0.06258 21 3 H 1S 0.16873 -0.07453 0.08763 -0.09851 0.16055 22 2S 0.04341 0.17920 -0.05126 0.27715 -0.20190 23 3PX 0.09830 -0.08857 0.06515 -0.14766 0.21454 24 3PY -0.05883 0.03436 -0.07380 0.10854 -0.08710 25 3PZ -0.02304 0.05042 -0.04814 0.06012 -0.05249 26 4 H 1S 0.15666 -0.07892 0.09088 -0.10294 0.14104 27 2S 0.02102 0.14904 -0.12440 0.04742 -0.35765 28 3PX -0.00109 -0.02236 -0.03954 -0.02556 0.01240 29 3PY 0.09493 -0.09886 0.12576 -0.12142 0.26783 30 3PZ 0.02449 0.02392 0.00359 -0.00983 0.02048 31 5 C 1S -0.08998 0.23834 0.07834 -0.39764 -0.13978 32 2S 0.65416 -1.51762 -0.29153 1.93421 0.66657 33 2PX -0.00173 -0.01666 -0.05537 -0.02383 0.00321 34 2PY -0.03615 0.03396 -0.00506 -0.01165 0.00293 35 2PZ -0.00555 0.00622 0.01392 -0.01436 0.06381 36 3S -0.89456 -1.31612 -0.36011 2.08797 0.73126 37 3PX -0.01392 0.10991 0.31615 0.14365 -0.00794 38 3PY 0.37961 0.10931 0.06893 -0.28639 -0.15190 39 3PZ -0.03307 -0.03591 -0.05737 0.13105 -0.34181 40 4XX -0.51076 1.06448 0.33469 -1.66628 -0.52172 41 4YY -0.17346 1.08880 0.24064 -1.48584 -0.49995 42 4ZZ -0.49430 1.04938 0.29025 -1.64540 -0.65275 43 4XY 0.02336 -0.02226 -0.07331 -0.02977 0.00969 44 4XZ 0.00668 -0.01220 -0.05169 -0.02923 0.01518 45 4YZ -0.03155 -0.00397 0.01753 -0.03949 0.06226 46 6 H 1S 0.13780 -0.11524 -0.03174 0.17010 0.06268 47 2S 0.06307 0.16286 -0.07109 -0.38152 -0.00728 48 3PX -0.08012 0.11532 0.01011 -0.23374 -0.07679 49 3PY -0.01428 0.06662 0.00014 -0.06518 -0.00807 50 3PZ -0.05928 0.08586 0.04536 -0.14751 -0.00159 51 7 H 1S 0.16103 -0.12110 -0.03385 0.16823 0.05002 52 2S 0.02792 0.19556 0.01972 -0.24179 -0.25378 53 3PX -0.00819 -0.00610 -0.04391 -0.03706 -0.00343 54 3PY 0.00093 0.04498 -0.00508 -0.02034 -0.00996 55 3PZ 0.09910 -0.15132 -0.04788 0.25774 0.13748 56 8 H 1S 0.16742 -0.11123 -0.02660 0.17123 0.06260 57 2S 0.03097 0.25650 0.18428 -0.25547 -0.02038 58 3PX 0.10155 -0.14379 -0.08877 0.21796 0.09334 59 3PY -0.01677 0.06401 0.01082 -0.05611 -0.01380 60 3PZ -0.05195 0.06265 0.02845 -0.13034 0.00841 61 9 C 1S -0.10253 0.09717 -0.38016 -0.05298 0.28868 62 2S 0.61202 -0.76352 1.96887 0.26802 -1.38049 63 2PX 0.04280 -0.03050 -0.00903 -0.01915 -0.03283 64 2PY 0.02636 -0.01684 0.00404 0.05633 0.00243 65 2PZ 0.03214 -0.00759 0.04212 -0.01889 0.03208 66 3S -0.53886 -0.70172 1.98050 0.24910 -1.57031 67 3PX -0.13344 -0.04936 0.31845 0.10813 -0.09759 68 3PY -0.12610 -0.00751 0.10527 -0.30746 -0.11904 69 3PZ -0.16496 -0.07829 -0.07288 0.11736 -0.30625 70 4XX -0.30888 0.51276 -1.48579 -0.16860 1.18153 71 4YY -0.47759 0.47474 -1.57496 -0.31993 1.17714 72 4ZZ -0.43853 0.45184 -1.63798 -0.16024 1.11160 73 4XY 0.12551 0.02715 0.02883 -0.02512 -0.06653 74 4XZ 0.16108 0.02966 0.02792 -0.00155 -0.08738 75 4YZ 0.07528 0.02549 0.04452 -0.00113 -0.00551 76 10 H 1S 0.12792 -0.03949 0.16627 0.03132 -0.11134 77 2S 0.00831 0.07063 -0.37760 0.03674 0.11575 78 3PX -0.03119 -0.01481 -0.05030 -0.02967 0.02232 79 3PY -0.03397 0.00525 -0.07976 0.02950 0.07325 80 3PZ 0.09409 -0.05757 0.26761 0.01829 -0.15160 81 11 H 1S 0.13343 -0.04260 0.16490 0.02091 -0.11271 82 2S 0.01773 0.10252 -0.27230 -0.19460 0.19765 83 3PX -0.03140 -0.01661 -0.05015 -0.00741 0.01425 84 3PY 0.10543 -0.07102 0.24866 0.07704 -0.18644 85 3PZ -0.01800 -0.00063 -0.00867 -0.01459 0.06244 86 12 H 1S 0.15257 -0.04882 0.17133 0.02218 -0.12159 87 2S 0.05456 0.11745 -0.19466 0.03800 0.28157 88 3PX 0.07459 -0.06485 0.18308 0.01360 -0.17259 89 3PY -0.05563 0.01056 -0.11109 0.03081 0.08707 90 3PZ -0.06381 0.02437 -0.09960 -0.03532 0.12564 91 13 C 1S -0.08241 0.28836 0.25552 0.22458 0.19908 92 2S 0.59955 -1.66561 -1.14859 -1.08736 -0.89696 93 2PX 0.04503 0.01432 -0.02700 -0.00864 -0.00028 94 2PY 0.02646 -0.04860 -0.03918 0.02008 -0.00819 95 2PZ 0.03099 -0.03333 -0.00388 -0.04677 0.02600 96 3S -0.24017 -1.86189 -1.27285 -1.22276 -1.38053 97 3PX 0.51055 0.16638 0.40190 0.15392 -0.13132 98 3PY -0.03391 -0.05370 0.14359 -0.36827 -0.18575 99 3PZ 0.10197 -0.21409 -0.11627 0.10368 -0.50074 100 4XX -0.24360 1.19269 0.89532 0.84264 0.77433 101 4YY -0.40480 1.25156 1.07722 0.87712 0.78966 102 4ZZ -0.48241 1.25221 1.04322 0.98403 0.75967 103 4XY -0.06311 -0.00168 0.03393 0.05313 0.04539 104 4XZ -0.11528 0.00407 0.05481 0.01718 0.06304 105 4YZ 0.07773 -0.03026 -0.05140 -0.04929 -0.01012 106 14 H 1S 0.10462 -0.11074 -0.09061 -0.12601 -0.05496 107 2S 0.00928 0.29746 0.28226 0.03060 0.16795 108 3PX 0.05201 -0.00734 -0.05847 -0.03747 0.01187 109 3PY 0.08431 -0.19659 -0.19095 -0.13952 -0.11158 110 3PZ -0.03817 0.03585 0.03622 0.01813 0.08376 111 15 H 1S 0.16551 -0.13660 -0.12759 -0.07900 -0.09460 112 2S 0.04778 0.21739 0.13027 0.28363 0.03040 113 3PX 0.00394 0.00294 -0.05044 -0.01045 0.01073 114 3PY -0.06109 0.04296 0.03224 0.08103 0.07270 115 3PZ 0.11374 -0.19546 -0.18676 -0.16433 -0.09561 116 16 N 1S -0.49772 -0.23823 0.06087 -0.00901 -0.01630 117 2S 0.32639 0.40255 -0.14531 -0.00965 -0.01718 118 2PX -0.02628 0.02222 0.02106 0.01210 0.00490 119 2PY -0.01141 -0.00038 0.00404 -0.01379 -0.00410 120 2PZ -0.01136 -0.00372 -0.00446 0.00513 -0.01624 121 3S 5.00296 2.65344 -0.61407 0.13264 0.23753 122 3PX 0.09317 0.02175 -0.08422 -0.00363 0.07639 123 3PY 0.10998 -0.09412 -0.08446 0.08356 -0.00841 124 3PZ 0.08648 -0.04015 -0.00631 -0.07978 0.08276 125 4XX -1.52203 -0.83913 0.24775 -0.06687 -0.18524 126 4YY -1.52901 -0.90558 0.17426 0.16102 -0.00224 127 4ZZ -1.51981 -0.85109 0.31871 -0.14485 0.07468 128 4XY -0.01308 0.02315 0.11488 0.04325 -0.02248 129 4XZ -0.01501 0.02316 0.12627 0.05862 -0.04353 130 4YZ 0.00127 0.00495 0.00398 0.00269 -0.09852 131 17 H 1S -0.31945 0.10309 0.06272 0.08395 0.02751 132 2S 0.04789 0.01922 -0.02642 0.06369 0.02003 133 3PX 0.09137 -0.07250 -0.02998 -0.07910 -0.04546 134 3PY 0.19801 -0.08886 -0.04745 -0.05336 -0.03556 135 3PZ -0.18062 0.04356 0.01114 0.02508 0.01359 136 18 O 1S 0.13869 -0.06212 -0.01464 -0.01650 -0.04922 137 2S 0.13199 -0.03006 0.03172 0.00479 -0.07937 138 2PX -0.03948 0.04470 0.03196 0.02601 0.02794 139 2PY 0.06676 -0.00867 -0.00785 -0.00249 0.01978 140 2PZ -0.10531 0.06353 0.02812 0.04235 0.05440 141 3S -1.37585 0.78199 0.11359 0.24162 0.90020 142 3PX 0.33139 -0.10851 0.03077 -0.03833 -0.12725 143 3PY 0.16975 -0.06037 0.04247 0.00774 -0.09479 144 3PZ 0.03799 0.03217 0.13015 0.03484 -0.04219 145 4XX 0.43841 -0.31611 -0.13452 -0.12327 -0.23617 146 4YY 0.61668 -0.23255 -0.05540 -0.11714 -0.15028 147 4ZZ 0.51839 -0.25804 -0.10713 -0.06661 -0.19602 148 4XY 0.16377 -0.09508 -0.09766 -0.09163 -0.04968 149 4XZ -0.07629 -0.05438 -0.08532 -0.05962 -0.05732 150 4YZ -0.16768 -0.00053 -0.00948 0.00467 -0.02132 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05252 2 2S -0.05882 0.31526 3 2PX -0.00039 0.00122 0.44174 4 2PY 0.00372 -0.00606 0.00076 0.42831 5 2PZ -0.01774 0.02938 0.01052 0.03399 0.30871 6 3S -0.17707 0.28557 0.00391 -0.01558 0.08179 7 3PX -0.00050 0.00060 0.20391 0.00127 0.00857 8 3PY 0.00010 -0.00083 0.00462 0.19238 0.03089 9 3PZ -0.00278 0.00968 0.01522 0.03121 0.09483 10 4XX -0.01413 -0.00755 0.00096 0.01329 0.01388 11 4YY -0.01404 -0.00772 -0.00264 -0.02026 0.00314 12 4ZZ -0.01387 -0.00857 0.00158 0.00805 -0.02219 13 4XY 0.00000 -0.00001 0.01582 -0.00320 -0.00038 14 4XZ -0.00001 0.00001 0.01272 -0.00046 0.00204 15 4YZ -0.00008 0.00031 -0.00027 0.00039 0.01013 16 2 H 1S -0.05891 0.11524 0.22966 0.09527 0.11338 17 2S -0.01041 0.02994 0.15485 0.06657 0.07311 18 3PX 0.00496 -0.00919 -0.00341 -0.00435 -0.00546 19 3PY 0.00203 -0.00369 -0.00368 0.00569 -0.00118 20 3PZ 0.00204 -0.00397 -0.00616 -0.00195 0.00137 21 3 H 1S -0.05851 0.11402 -0.22318 0.11962 0.09813 22 2S -0.01126 0.03110 -0.16720 0.08930 0.06993 23 3PX -0.00474 0.00866 -0.00222 0.00516 0.00473 24 3PY 0.00256 -0.00462 0.00473 0.00494 -0.00144 25 3PZ 0.00191 -0.00371 0.00648 -0.00262 0.00182 26 4 H 1S -0.05812 0.11346 -0.01542 -0.27159 0.00920 27 2S -0.01101 0.03104 -0.00960 -0.20173 0.00539 28 3PX -0.00032 0.00064 0.00766 -0.00082 0.00025 29 3PY -0.00571 0.01048 -0.00080 -0.00762 0.00158 30 3PZ 0.00003 -0.00032 0.00022 0.00377 0.00453 31 5 C 1S -0.00344 0.00567 0.00010 0.01118 -0.00548 32 2S 0.00569 -0.01331 0.00020 -0.02639 0.01219 33 2PX -0.00069 0.00097 -0.02347 0.00212 -0.00040 34 2PY -0.00706 0.01591 0.00287 0.02857 -0.03657 35 2PZ 0.01001 -0.02346 -0.00113 -0.02529 0.01846 36 3S 0.01139 -0.01599 0.00287 -0.06542 0.01495 37 3PX -0.00021 -0.00017 -0.02539 0.00133 -0.00077 38 3PY -0.00292 0.00424 0.00264 0.02105 -0.01632 39 3PZ 0.00991 -0.01536 -0.00189 -0.00672 0.01809 40 4XX -0.00005 -0.00047 0.00019 -0.00145 0.00053 41 4YY 0.00035 -0.00123 0.00026 -0.00125 0.00125 42 4ZZ -0.00164 0.00329 0.00016 0.00506 -0.00396 43 4XY -0.00007 0.00011 -0.00003 0.00021 -0.00041 44 4XZ 0.00009 -0.00023 0.00088 -0.00038 0.00027 45 4YZ 0.00092 -0.00233 -0.00018 -0.00458 0.00822 46 6 H 1S 0.00364 -0.00880 -0.00737 -0.01221 0.00813 47 2S 0.00095 -0.00466 0.00386 -0.00347 0.00751 48 3PX -0.00014 0.00040 0.00023 0.00058 -0.00029 49 3PY -0.00013 0.00043 -0.00028 0.00038 -0.00080 50 3PZ -0.00023 0.00013 0.00088 0.00027 0.00072 51 7 H 1S -0.00754 0.01740 0.00033 0.02251 -0.02831 52 2S -0.00758 0.01936 -0.00051 0.04218 -0.03744 53 3PX -0.00002 0.00003 -0.00032 0.00004 0.00001 54 3PY 0.00016 -0.00035 0.00005 0.00044 -0.00009 55 3PZ 0.00003 0.00005 0.00001 -0.00002 -0.00031 56 8 H 1S 0.00380 -0.00839 0.00877 -0.01289 0.00785 57 2S 0.00113 -0.00456 -0.00609 -0.00212 0.00913 58 3PX 0.00017 -0.00044 0.00033 -0.00058 0.00015 59 3PY -0.00011 0.00039 0.00043 0.00038 -0.00085 60 3PZ -0.00022 0.00006 -0.00090 0.00019 0.00073 61 9 C 1S -0.00322 0.00524 -0.00848 -0.00323 -0.00922 62 2S 0.00515 -0.01259 0.01920 0.00842 0.02164 63 2PX 0.00241 -0.00619 0.00242 0.00903 0.03133 64 2PY -0.00090 0.00178 0.00987 -0.01919 0.00593 65 2PZ 0.01163 -0.02693 0.02203 0.00014 0.04089 66 3S 0.01104 -0.01512 0.05428 0.02260 0.03449 67 3PX -0.00050 0.00161 0.00367 0.01312 0.01513 68 3PY -0.00265 0.00421 0.01601 -0.01425 0.00007 69 3PZ 0.01040 -0.01619 0.00906 -0.00749 0.02460 70 4XX 0.00051 -0.00171 0.00069 0.00003 0.00454 71 4YY 0.00004 -0.00072 0.00100 -0.00035 0.00266 72 4ZZ -0.00180 0.00374 -0.00376 0.00015 -0.01003 73 4XY 0.00035 -0.00083 0.00027 -0.00073 0.00311 74 4XZ -0.00002 0.00019 0.00014 0.00040 -0.00389 75 4YZ 0.00049 -0.00109 0.00083 0.00110 0.00061 76 10 H 1S -0.00760 0.01719 -0.01093 -0.00006 -0.03468 77 2S -0.00713 0.01811 -0.02565 -0.00654 -0.05029 78 3PX -0.00017 0.00027 0.00008 0.00025 0.00026 79 3PY -0.00009 0.00014 0.00022 -0.00022 0.00017 80 3PZ -0.00005 0.00019 0.00033 0.00011 -0.00012 81 11 H 1S 0.00357 -0.00808 0.00434 0.01037 0.01309 82 2S 0.00085 -0.00380 0.00249 -0.00585 0.00827 83 3PX 0.00005 -0.00012 0.00004 -0.00028 0.00041 84 3PY 0.00024 -0.00051 0.00036 0.00064 0.00058 85 3PZ -0.00014 -0.00014 0.00023 -0.00108 0.00081 86 12 H 1S 0.00389 -0.00874 0.01138 -0.00400 0.01160 87 2S 0.00129 -0.00432 -0.00498 0.00270 0.01248 88 3PX 0.00022 -0.00053 0.00046 0.00006 0.00083 89 3PY -0.00001 0.00015 -0.00025 -0.00003 -0.00011 90 3PZ -0.00019 0.00001 -0.00090 0.00045 0.00097 91 13 C 1S -0.00292 0.00425 0.00616 -0.00350 -0.00737 92 2S 0.00458 -0.01124 -0.01564 0.00802 0.01830 93 2PX -0.00761 0.01630 0.02292 -0.00407 -0.03466 94 2PY -0.00192 0.00403 -0.00683 -0.01729 0.00320 95 2PZ 0.00871 -0.02106 -0.01709 0.00227 0.03473 96 3S 0.01129 -0.01263 -0.04378 0.02596 0.02593 97 3PX -0.00411 0.00807 0.02800 -0.00950 -0.01888 98 3PY -0.00410 0.00735 -0.00916 -0.01498 -0.00229 99 3PZ 0.00910 -0.01149 -0.00836 -0.00621 0.01391 100 4XX 0.00010 -0.00080 -0.00012 0.00014 0.00387 101 4YY 0.00018 -0.00099 -0.00174 -0.00049 0.00243 102 4ZZ -0.00154 0.00296 0.00277 -0.00051 -0.00884 103 4XY -0.00045 0.00103 0.00090 0.00045 -0.00295 104 4XZ 0.00032 -0.00099 -0.00179 -0.00082 0.00455 105 4YZ 0.00040 -0.00088 -0.00108 0.00085 -0.00029 106 14 H 1S 0.00407 -0.00920 -0.00602 0.00781 0.01366 107 2S 0.00071 -0.00397 -0.00257 -0.00961 0.00911 108 3PX -0.00014 0.00022 0.00023 0.00061 -0.00042 109 3PY 0.00022 -0.00053 -0.00028 0.00048 0.00074 110 3PZ -0.00026 0.00005 0.00005 -0.00105 0.00067 111 15 H 1S -0.00546 0.01297 0.00713 -0.00146 -0.03265 112 2S -0.00550 0.01497 0.01749 -0.00767 -0.05063 113 3PX 0.00005 -0.00007 0.00062 -0.00011 -0.00045 114 3PY -0.00011 0.00015 -0.00012 -0.00014 0.00020 115 3PZ 0.00000 0.00015 -0.00023 0.00019 -0.00030 116 16 N 1S 0.00690 -0.01146 -0.00339 -0.01304 0.05009 117 2S -0.01003 0.01618 0.00659 0.02812 -0.11091 118 2PX 0.00209 -0.00345 0.00626 -0.00406 0.01742 119 2PY 0.01449 -0.02925 -0.00528 -0.01859 0.08046 120 2PZ -0.05434 0.11065 0.01063 0.08035 -0.31967 121 3S 0.00303 -0.01023 0.01927 0.04364 -0.14312 122 3PX 0.00060 -0.00151 0.01853 -0.00439 0.01362 123 3PY 0.00691 -0.01414 -0.00979 0.00005 0.04800 124 3PZ -0.02116 0.04603 0.00780 0.05141 -0.19263 125 4XX 0.00261 -0.00511 -0.00109 0.00040 0.00640 126 4YY 0.00226 -0.00440 -0.00064 -0.00880 0.00381 127 4ZZ -0.00645 0.01142 0.00094 0.00669 -0.00404 128 4XY -0.00010 0.00018 -0.00135 -0.00053 -0.00048 129 4XZ 0.00044 -0.00079 0.01433 -0.00035 0.00166 130 4YZ 0.00269 -0.00494 -0.00042 0.01047 0.00631 131 17 H 1S -0.00122 0.00332 0.00891 0.00320 0.00367 132 2S -0.00052 0.00168 0.00968 0.00526 0.00378 133 3PX -0.00006 0.00002 0.00005 0.00003 0.00009 134 3PY 0.00013 -0.00033 -0.00089 -0.00040 -0.00019 135 3PZ 0.00018 -0.00037 -0.00071 0.00005 -0.00031 136 18 O 1S -0.00108 0.00340 0.00667 0.00129 0.00077 137 2S 0.00270 -0.00743 -0.01659 -0.00455 -0.00218 138 2PX -0.00456 0.01031 0.01461 0.00491 -0.00209 139 2PY 0.00193 -0.00291 -0.00342 -0.00019 -0.00604 140 2PZ 0.00488 -0.01219 -0.02716 -0.00582 -0.02007 141 3S 0.00168 -0.01199 -0.02601 -0.00086 -0.00336 142 3PX -0.00270 0.00730 0.00659 -0.00021 -0.00082 143 3PY 0.00306 -0.00458 -0.00383 -0.00125 -0.00553 144 3PZ 0.00266 -0.00678 -0.01715 -0.00444 -0.01719 145 4XX 0.00051 -0.00079 -0.00164 -0.00038 0.00077 146 4YY 0.00002 -0.00001 -0.00123 -0.00069 -0.00021 147 4ZZ -0.00057 0.00189 0.00276 -0.00028 -0.00023 148 4XY -0.00007 -0.00004 0.00009 0.00013 0.00038 149 4XZ 0.00031 -0.00055 -0.00150 -0.00038 -0.00012 150 4YZ 0.00005 -0.00005 -0.00015 0.00048 -0.00045 6 7 8 9 10 6 3S 0.29752 7 3PX 0.00259 0.09561 8 3PY -0.00116 0.00287 0.08886 9 3PZ 0.01809 0.00848 0.01982 0.03669 10 4XX -0.00353 0.00059 0.00659 0.00449 0.00136 11 4YY -0.00465 -0.00119 -0.00904 -0.00031 -0.00013 12 4ZZ -0.01201 0.00047 0.00252 -0.00552 -0.00044 13 4XY 0.00005 0.00718 -0.00133 0.00013 -0.00009 14 4XZ 0.00034 0.00632 -0.00001 0.00082 0.00007 15 4YZ 0.00265 0.00001 0.00109 0.00295 0.00053 16 2 H 1S 0.12124 0.10777 0.05012 0.04457 0.00508 17 2S 0.03477 0.07228 0.03298 0.02539 0.00474 18 3PX -0.00922 -0.00166 -0.00233 -0.00217 -0.00012 19 3PY -0.00382 -0.00171 0.00246 -0.00018 0.00019 20 3PZ -0.00318 -0.00280 -0.00075 0.00040 0.00008 21 3 H 1S 0.11628 -0.10227 0.05676 0.02995 0.00459 22 2S 0.03455 -0.07674 0.04186 0.02174 0.00470 23 3PX 0.00851 -0.00097 0.00254 0.00166 0.00013 24 3PY -0.00465 0.00220 0.00216 -0.00010 0.00019 25 3PZ -0.00284 0.00300 -0.00101 0.00057 0.00011 26 4 H 1S 0.11371 -0.00746 -0.12107 -0.01074 -0.00999 27 2S 0.03164 -0.00461 -0.09022 -0.00712 -0.00639 28 3PX 0.00066 0.00356 -0.00028 0.00027 -0.00002 29 3PY 0.01006 -0.00037 -0.00333 0.00014 -0.00040 30 3PZ 0.00050 0.00016 0.00187 0.00149 0.00032 31 5 C 1S 0.01161 -0.00014 0.01059 -0.00140 -0.00004 32 2S -0.01635 0.00063 -0.01685 0.00169 -0.00052 33 2PX 0.00870 -0.02344 0.00312 0.00003 -0.00004 34 2PY 0.02392 0.00183 0.02226 -0.01572 0.00069 35 2PZ -0.05983 -0.00022 -0.00848 0.01689 -0.00133 36 3S -0.01252 0.00265 -0.02893 0.00180 -0.00115 37 3PX 0.00231 -0.01709 0.00137 -0.00049 0.00001 38 3PY 0.00563 0.00093 0.01183 -0.00337 0.00000 39 3PZ -0.02612 -0.00066 -0.00021 0.01084 -0.00009 40 4XX -0.00100 0.00019 -0.00003 0.00024 0.00005 41 4YY -0.00336 0.00004 -0.00130 0.00171 -0.00015 42 4ZZ 0.00504 -0.00002 0.00250 -0.00191 0.00004 43 4XY 0.00014 0.00027 0.00010 -0.00020 -0.00004 44 4XZ -0.00014 0.00002 -0.00004 0.00019 0.00000 45 4YZ -0.00074 0.00004 -0.00136 0.00248 0.00030 46 6 H 1S -0.01457 -0.00821 -0.00271 0.00399 -0.00011 47 2S -0.01131 -0.00085 0.00020 0.00166 0.00056 48 3PX 0.00075 0.00013 0.00023 -0.00018 0.00003 49 3PY 0.00091 0.00001 0.00031 -0.00025 -0.00002 50 3PZ -0.00016 0.00057 0.00018 0.00039 0.00002 51 7 H 1S 0.03727 -0.00032 0.00726 -0.01719 0.00026 52 2S 0.03377 -0.00091 0.01691 -0.01766 0.00008 53 3PX 0.00014 -0.00038 0.00006 0.00002 0.00000 54 3PY -0.00087 0.00005 0.00038 0.00017 0.00002 55 3PZ 0.00044 0.00000 -0.00015 -0.00031 0.00001 56 8 H 1S -0.01927 0.01028 -0.00533 0.00340 0.00003 57 2S -0.01269 0.00081 -0.00009 0.00372 0.00061 58 3PX -0.00094 0.00027 -0.00028 0.00008 -0.00002 59 3PY 0.00085 0.00003 0.00034 -0.00033 -0.00001 60 3PZ -0.00024 -0.00055 0.00020 0.00040 0.00001 61 9 C 1S 0.01013 -0.00895 -0.00493 -0.00603 -0.00111 62 2S -0.01355 0.01454 0.00891 0.00943 0.00197 63 2PX 0.00177 0.00819 0.01464 0.01576 0.00036 64 2PY 0.01574 0.01276 -0.01433 -0.00004 0.00050 65 2PZ -0.06210 0.00947 -0.00284 0.02577 0.00304 66 3S -0.00807 0.02852 0.01594 0.00960 0.00337 67 3PX 0.00784 0.00411 0.01033 0.00405 0.00050 68 3PY 0.01078 0.01085 -0.00846 -0.00132 0.00011 69 3PZ -0.02708 0.00270 -0.00471 0.01063 0.00173 70 4XX -0.00242 0.00019 0.00006 0.00233 0.00027 71 4YY -0.00121 0.00020 -0.00021 0.00084 0.00006 72 4ZZ 0.00373 -0.00166 -0.00046 -0.00386 -0.00053 73 4XY -0.00049 0.00060 -0.00019 0.00141 0.00004 74 4XZ -0.00162 0.00045 0.00033 -0.00032 -0.00024 75 4YZ -0.00266 0.00063 0.00014 0.00080 0.00007 76 10 H 1S 0.03791 -0.00124 0.00199 -0.01875 -0.00197 77 2S 0.03168 -0.01048 -0.00372 -0.02381 -0.00287 78 3PX 0.00062 0.00013 0.00026 0.00003 -0.00001 79 3PY 0.00024 0.00015 -0.00026 0.00004 0.00002 80 3PZ 0.00081 0.00042 0.00021 -0.00015 0.00000 81 11 H 1S -0.01820 -0.00057 0.00958 0.00650 0.00066 82 2S -0.01223 -0.00090 -0.00032 0.00420 -0.00014 83 3PX -0.00011 0.00012 0.00007 0.00022 -0.00001 84 3PY -0.00092 0.00020 0.00055 0.00036 0.00005 85 3PZ -0.00067 0.00007 -0.00054 0.00041 0.00002 86 12 H 1S -0.01760 0.00454 -0.00670 0.00452 0.00191 87 2S -0.00994 -0.00410 -0.00259 0.00458 0.00153 88 3PX -0.00094 0.00037 -0.00004 0.00041 0.00009 89 3PY 0.00052 0.00001 -0.00005 -0.00011 -0.00001 90 3PZ -0.00036 -0.00046 0.00024 0.00046 0.00004 91 13 C 1S 0.01048 0.00745 -0.00513 -0.00565 -0.00112 92 2S -0.01398 -0.01112 0.00862 0.00950 0.00205 93 2PX 0.02753 0.01920 -0.00310 -0.01004 -0.00243 94 2PY 0.02530 -0.01230 -0.00930 -0.00148 0.00039 95 2PZ -0.04336 -0.00503 0.00338 0.03290 0.00289 96 3S -0.01577 -0.02285 0.01469 0.00585 0.00316 97 3PX 0.01384 0.01443 -0.00372 -0.00070 -0.00199 98 3PY 0.01499 -0.00778 -0.00680 -0.00205 -0.00022 99 3PZ -0.01745 -0.00261 -0.00291 0.00898 0.00113 100 4XX 0.00070 0.00015 0.00092 0.00352 0.00004 101 4YY -0.00301 -0.00043 -0.00035 0.00117 0.00010 102 4ZZ 0.00274 0.00083 -0.00144 -0.00526 -0.00037 103 4XY 0.00050 0.00119 0.00046 -0.00071 -0.00007 104 4XZ 0.00147 -0.00025 -0.00064 -0.00018 0.00028 105 4YZ -0.00218 -0.00070 0.00006 0.00038 0.00012 106 14 H 1S -0.02763 0.00138 0.00627 0.00935 0.00096 107 2S -0.01928 0.00247 -0.00293 0.00715 0.00007 108 3PX 0.00051 0.00018 0.00021 -0.00021 -0.00001 109 3PY -0.00111 -0.00008 0.00041 0.00049 0.00007 110 3PZ -0.00013 0.00007 -0.00043 0.00051 0.00001 111 15 H 1S 0.02532 -0.00165 -0.00307 -0.02691 -0.00156 112 2S 0.02458 0.00457 -0.00862 -0.03345 -0.00254 113 3PX -0.00025 0.00041 -0.00002 0.00008 -0.00003 114 3PY 0.00057 -0.00016 -0.00010 0.00007 0.00001 115 3PZ 0.00057 -0.00036 0.00017 -0.00040 0.00000 116 16 N 1S 0.01998 -0.00044 -0.00109 0.00112 0.00319 117 2S -0.05094 0.00035 0.00214 -0.00318 -0.00668 118 2PX 0.00493 -0.01588 0.00035 0.00981 0.00130 119 2PY -0.01932 -0.00204 -0.02187 0.01822 0.00161 120 2PZ 0.04377 0.00078 0.01762 -0.09979 -0.01451 121 3S -0.08404 0.00525 0.00834 0.00096 -0.00834 122 3PX 0.00633 -0.00243 -0.00002 0.00755 0.00069 123 3PY -0.00783 -0.00475 -0.00945 0.00670 0.00150 124 3PZ 0.00016 0.00178 0.01182 -0.05935 -0.00789 125 4XX -0.00401 -0.00045 0.00056 0.00193 0.00060 126 4YY -0.00393 -0.00022 -0.00394 0.00060 -0.00005 127 4ZZ 0.01268 0.00046 0.00315 -0.00223 -0.00022 128 4XY 0.00038 -0.00086 -0.00014 -0.00036 -0.00006 129 4XZ -0.00039 0.00732 0.00013 0.00099 0.00009 130 4YZ -0.00512 -0.00008 0.00538 0.00280 0.00063 131 17 H 1S -0.00071 0.00682 0.00648 0.01265 -0.00065 132 2S -0.00315 0.00558 0.00580 0.00932 -0.00020 133 3PX 0.00058 -0.00014 -0.00010 -0.00038 -0.00004 134 3PY -0.00142 -0.00064 -0.00054 -0.00075 0.00010 135 3PZ -0.00098 -0.00035 -0.00030 -0.00084 0.00003 136 18 O 1S 0.00062 0.00234 0.00402 0.00744 -0.00027 137 2S 0.00076 -0.00522 -0.00861 -0.01429 0.00070 138 2PX 0.02798 0.00577 0.00576 0.00063 -0.00319 139 2PY -0.03850 -0.00128 -0.00047 0.00079 0.00120 140 2PZ -0.02755 -0.01970 -0.02212 -0.05025 0.00192 141 3S -0.00272 -0.01063 -0.01209 -0.02971 0.00125 142 3PX 0.02155 0.00166 0.00207 0.00119 -0.00206 143 3PY -0.03026 -0.00116 -0.00171 -0.00085 0.00101 144 3PZ -0.01627 -0.01266 -0.01518 -0.03492 0.00110 145 4XX -0.00157 -0.00097 -0.00036 0.00023 0.00017 146 4YY -0.00119 -0.00049 -0.00033 0.00017 -0.00004 147 4ZZ 0.00329 0.00159 0.00101 0.00239 -0.00027 148 4XY 0.00036 0.00022 0.00018 0.00027 -0.00004 149 4XZ -0.00055 -0.00066 0.00001 0.00035 0.00007 150 4YZ 0.00117 -0.00015 -0.00005 -0.00093 -0.00003 11 12 13 14 15 11 4YY 0.00155 12 4ZZ -0.00058 0.00238 13 4XY 0.00006 0.00003 0.00061 14 4XZ -0.00002 -0.00008 0.00045 0.00081 15 4YZ -0.00003 -0.00068 -0.00005 0.00005 0.00064 16 2 H 1S -0.00710 -0.00663 0.00733 0.00773 0.00328 17 2S -0.00395 -0.00330 0.00503 0.00604 0.00230 18 3PX 0.00036 0.00041 -0.00008 -0.00011 -0.00015 19 3PY -0.00019 0.00026 -0.00017 -0.00012 -0.00003 20 3PZ 0.00025 -0.00010 -0.00021 -0.00018 0.00007 21 3 H 1S -0.00576 -0.00729 -0.00910 -0.00676 0.00345 22 2S -0.00328 -0.00408 -0.00687 -0.00562 0.00279 23 3PX -0.00037 -0.00037 -0.00013 -0.00005 0.00013 24 3PY -0.00019 0.00032 0.00013 0.00012 -0.00005 25 3PZ 0.00021 -0.00010 0.00025 0.00021 0.00006 26 4 H 1S 0.01126 -0.00963 0.00147 -0.00002 -0.00007 27 2S 0.01005 -0.00629 0.00120 0.00008 -0.00056 28 3PX -0.00002 -0.00001 0.00028 0.00023 0.00000 29 3PY 0.00015 -0.00048 0.00002 -0.00001 0.00004 30 3PZ -0.00010 -0.00022 -0.00003 0.00003 0.00015 31 5 C 1S -0.00183 0.00057 -0.00014 -0.00006 0.00052 32 2S 0.00381 -0.00178 0.00032 0.00013 -0.00142 33 2PX -0.00017 0.00017 0.00083 0.00000 0.00020 34 2PY -0.00678 0.00358 -0.00052 -0.00029 0.00710 35 2PZ 0.00505 -0.00164 0.00037 0.00007 -0.00207 36 3S 0.00515 -0.00363 0.00059 0.00028 0.00066 37 3PX -0.00004 0.00006 -0.00010 0.00016 0.00015 38 3PY -0.00290 0.00266 -0.00016 -0.00035 0.00173 39 3PZ 0.00218 -0.00104 0.00005 -0.00011 -0.00036 40 4XX -0.00003 -0.00007 -0.00001 0.00000 0.00032 41 4YY 0.00037 0.00010 0.00005 0.00001 -0.00061 42 4ZZ -0.00065 0.00030 -0.00004 -0.00001 0.00026 43 4XY -0.00002 0.00005 0.00001 0.00041 -0.00002 44 4XZ 0.00003 -0.00001 0.00009 0.00008 0.00001 45 4YZ 0.00033 -0.00056 0.00000 0.00006 0.00044 46 6 H 1S 0.00134 -0.00064 0.00060 0.00077 0.00106 47 2S 0.00026 -0.00050 0.00062 0.00162 0.00115 48 3PX -0.00008 0.00002 0.00000 0.00001 -0.00002 49 3PY -0.00013 0.00009 -0.00004 -0.00004 0.00009 50 3PZ 0.00001 -0.00004 0.00001 0.00001 -0.00002 51 7 H 1S -0.00367 0.00202 -0.00023 -0.00011 0.00129 52 2S -0.00469 0.00317 -0.00038 -0.00027 0.00063 53 3PX 0.00000 0.00001 0.00002 0.00002 0.00000 54 3PY -0.00005 0.00004 -0.00001 0.00000 0.00008 55 3PZ -0.00003 0.00002 0.00000 0.00000 0.00005 56 8 H 1S 0.00127 -0.00077 -0.00046 -0.00070 0.00098 57 2S 0.00017 -0.00052 -0.00080 -0.00128 0.00127 58 3PX 0.00008 -0.00002 0.00001 0.00001 0.00001 59 3PY -0.00012 0.00008 0.00003 0.00002 0.00008 60 3PZ 0.00004 -0.00005 -0.00001 -0.00001 -0.00002 61 9 C 1S -0.00005 -0.00011 -0.00038 -0.00116 -0.00068 62 2S -0.00052 -0.00011 0.00086 0.00280 0.00161 63 2PX -0.00100 0.00165 -0.00040 0.00558 0.00288 64 2PY -0.00096 0.00064 -0.00081 0.00209 0.00095 65 2PZ -0.00173 0.00147 0.00119 0.00653 0.00322 66 3S -0.00039 -0.00252 0.00223 0.00283 0.00179 67 3PX -0.00035 -0.00046 -0.00005 0.00202 0.00097 68 3PY -0.00034 -0.00016 0.00006 0.00071 0.00056 69 3PZ 0.00001 -0.00058 0.00067 0.00237 0.00159 70 4XX -0.00017 0.00010 -0.00001 0.00004 0.00036 71 4YY 0.00031 -0.00035 0.00009 0.00003 -0.00018 72 4ZZ -0.00018 0.00048 -0.00017 -0.00025 -0.00037 73 4XY 0.00010 0.00000 -0.00001 0.00034 0.00002 74 4XZ -0.00025 0.00063 -0.00001 0.00038 0.00000 75 4YZ -0.00009 0.00017 0.00001 0.00033 -0.00002 76 10 H 1S 0.00024 0.00033 -0.00074 -0.00263 -0.00167 77 2S 0.00006 0.00149 -0.00111 -0.00281 -0.00209 78 3PX -0.00002 0.00002 0.00000 0.00008 0.00003 79 3PY -0.00004 0.00002 -0.00001 0.00004 0.00003 80 3PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 81 11 H 1S 0.00106 -0.00116 0.00098 0.00035 -0.00015 82 2S 0.00177 -0.00141 0.00067 -0.00001 -0.00077 83 3PX 0.00002 0.00000 0.00000 0.00009 0.00004 84 3PY 0.00000 0.00000 0.00004 0.00006 0.00003 85 3PZ 0.00002 -0.00002 0.00002 0.00009 0.00006 86 12 H 1S -0.00039 -0.00082 0.00055 -0.00045 0.00065 87 2S -0.00050 -0.00071 -0.00020 -0.00157 0.00067 88 3PX -0.00004 0.00000 0.00002 0.00009 0.00006 89 3PY -0.00002 0.00002 -0.00004 0.00001 0.00001 90 3PZ -0.00003 -0.00001 -0.00003 0.00006 0.00006 91 13 C 1S -0.00035 0.00008 0.00043 0.00108 -0.00059 92 2S 0.00004 -0.00064 -0.00107 -0.00270 0.00140 93 2PX 0.00097 -0.00069 0.00091 0.00655 -0.00340 94 2PY -0.00077 0.00102 0.00113 -0.00245 0.00087 95 2PZ -0.00104 0.00004 -0.00142 -0.00565 0.00277 96 3S 0.00022 -0.00285 -0.00228 -0.00217 0.00142 97 3PX 0.00006 0.00134 0.00121 0.00199 -0.00140 98 3PY 0.00000 -0.00014 0.00032 -0.00058 0.00039 99 3PZ 0.00015 -0.00059 -0.00061 -0.00205 0.00107 100 4XX -0.00022 0.00029 -0.00002 -0.00020 0.00034 101 4YY 0.00031 -0.00040 -0.00008 0.00004 -0.00013 102 4ZZ -0.00015 0.00040 0.00018 0.00023 -0.00036 103 4XY -0.00007 -0.00005 0.00001 0.00044 -0.00002 104 4XZ 0.00025 -0.00057 -0.00006 0.00043 0.00004 105 4YZ -0.00006 0.00009 -0.00002 -0.00025 -0.00004 106 14 H 1S 0.00118 -0.00183 -0.00118 0.00007 0.00000 107 2S 0.00191 -0.00205 -0.00050 0.00085 -0.00062 108 3PX -0.00003 0.00002 0.00000 0.00008 -0.00004 109 3PY 0.00002 -0.00004 -0.00005 -0.00006 0.00003 110 3PZ 0.00002 -0.00003 0.00000 -0.00007 0.00005 111 15 H 1S 0.00012 0.00087 0.00079 0.00213 -0.00163 112 2S -0.00028 0.00215 0.00119 0.00219 -0.00220 113 3PX 0.00002 0.00000 0.00002 0.00011 -0.00004 114 3PY -0.00004 0.00002 0.00001 -0.00005 0.00004 115 3PZ 0.00000 0.00001 0.00000 0.00000 -0.00001 116 16 N 1S 0.00246 -0.00722 -0.00013 0.00052 0.00297 117 2S -0.00497 0.01675 0.00028 -0.00108 -0.00673 118 2PX 0.00054 -0.00153 0.00081 -0.01439 0.00076 119 2PY 0.01097 -0.01066 0.00055 0.00061 -0.00894 120 2PZ -0.01001 0.01894 0.00048 -0.00213 -0.01283 121 3S -0.00655 0.02312 0.00066 -0.00199 -0.00834 122 3PX 0.00022 -0.00077 0.00109 -0.00817 0.00061 123 3PY 0.00586 -0.00634 0.00004 0.00037 -0.00528 124 3PZ -0.00555 0.01148 0.00029 -0.00078 -0.00770 125 4XX 0.00001 -0.00036 -0.00006 -0.00001 0.00050 126 4YY 0.00090 -0.00066 0.00006 0.00005 -0.00011 127 4ZZ -0.00068 0.00004 -0.00002 0.00002 -0.00004 128 4XY 0.00000 0.00005 0.00006 0.00032 0.00001 129 4XZ -0.00003 -0.00003 0.00048 0.00069 0.00005 130 4YZ -0.00026 -0.00005 -0.00010 0.00003 0.00024 131 17 H 1S 0.00000 -0.00033 0.00025 -0.00006 0.00013 132 2S -0.00012 -0.00018 0.00021 -0.00006 0.00017 133 3PX -0.00001 0.00007 -0.00001 -0.00008 0.00000 134 3PY 0.00003 -0.00005 -0.00003 0.00001 0.00001 135 3PZ 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 136 18 O 1S 0.00007 -0.00005 0.00017 0.00009 0.00007 137 2S -0.00007 -0.00001 -0.00046 -0.00042 -0.00014 138 2PX -0.00034 0.00199 0.00047 -0.00164 -0.00038 139 2PY 0.00063 -0.00176 0.00010 0.00063 0.00000 140 2PZ 0.00025 0.00037 -0.00058 -0.00099 -0.00064 141 3S -0.00017 0.00037 -0.00067 0.00004 -0.00011 142 3PX -0.00019 0.00129 0.00021 -0.00170 -0.00022 143 3PY 0.00059 -0.00128 -0.00006 0.00066 -0.00015 144 3PZ 0.00020 0.00027 -0.00029 -0.00032 -0.00068 145 4XX -0.00002 -0.00004 -0.00007 -0.00022 0.00009 146 4YY 0.00008 -0.00005 -0.00006 -0.00005 -0.00003 147 4ZZ -0.00002 0.00005 0.00009 0.00011 -0.00004 148 4XY 0.00000 0.00003 -0.00004 -0.00007 0.00001 149 4XZ 0.00005 -0.00006 -0.00004 0.00006 0.00000 150 4YZ -0.00003 0.00008 -0.00001 0.00001 -0.00005 16 17 18 19 20 16 2 H 1S 0.21183 17 2S 0.12853 0.09211 18 3PX -0.00734 -0.00331 0.00042 19 3PY -0.00234 -0.00099 0.00010 0.00016 20 3PZ -0.00465 -0.00291 0.00014 0.00006 0.00019 21 3 H 1S -0.02239 -0.03316 -0.00411 0.00178 0.00167 22 2S -0.03730 -0.03051 -0.00146 0.00194 0.00196 23 3PX 0.00430 0.00161 -0.00035 -0.00003 -0.00008 24 3PY 0.00140 0.00168 0.00007 0.00009 -0.00004 25 3PZ 0.00205 0.00197 0.00006 -0.00005 -0.00002 26 4 H 1S -0.02164 -0.03307 -0.00066 -0.00485 0.00015 27 2S -0.03454 -0.02924 0.00103 -0.00301 0.00081 28 3PX 0.00405 0.00261 -0.00007 -0.00008 -0.00011 29 3PY 0.00214 -0.00019 -0.00024 -0.00022 -0.00008 30 3PZ 0.00212 0.00157 -0.00009 0.00003 0.00001 31 5 C 1S 0.00338 0.00067 -0.00015 -0.00018 -0.00015 32 2S -0.00769 -0.00365 0.00038 -0.00007 0.00044 33 2PX -0.00806 0.00130 0.00029 0.00083 -0.00003 34 2PY 0.00828 0.00521 -0.00028 0.00081 -0.00069 35 2PZ -0.01056 -0.00137 0.00052 0.00018 0.00036 36 3S -0.01444 -0.01269 0.00061 -0.00050 0.00096 37 3PX -0.01030 -0.00247 0.00029 0.00054 0.00014 38 3PY 0.00317 0.00066 -0.00031 0.00037 -0.00013 39 3PZ -0.00402 -0.00080 0.00008 0.00014 0.00044 40 4XX 0.00003 0.00025 0.00002 0.00001 0.00000 41 4YY -0.00066 -0.00049 0.00001 -0.00005 0.00005 42 4ZZ 0.00138 0.00044 -0.00008 0.00005 -0.00010 43 4XY 0.00067 0.00125 0.00001 0.00002 -0.00004 44 4XZ 0.00055 0.00073 0.00001 0.00002 -0.00003 45 4YZ 0.00075 0.00100 -0.00001 -0.00005 0.00011 46 6 H 1S -0.00356 0.00487 0.00035 0.00057 0.00002 47 2S 0.00727 0.01539 0.00036 0.00041 -0.00058 48 3PX 0.00031 0.00014 0.00000 -0.00001 -0.00002 49 3PY -0.00022 -0.00055 -0.00002 -0.00001 0.00002 50 3PZ 0.00067 0.00034 -0.00003 -0.00002 -0.00001 51 7 H 1S 0.00434 -0.00053 -0.00024 0.00018 -0.00044 52 2S 0.00543 0.00030 -0.00036 0.00043 -0.00066 53 3PX -0.00007 0.00011 0.00000 0.00001 0.00000 54 3PY 0.00005 0.00016 0.00001 0.00002 0.00000 55 3PZ -0.00002 -0.00003 0.00000 0.00001 0.00000 56 8 H 1S -0.00085 -0.00295 0.00002 -0.00024 0.00027 57 2S -0.00381 -0.00385 0.00002 -0.00001 0.00026 58 3PX -0.00006 0.00005 0.00001 0.00000 0.00000 59 3PY 0.00031 0.00024 0.00000 0.00001 -0.00002 60 3PZ -0.00018 -0.00002 -0.00001 0.00001 0.00001 61 9 C 1S -0.00796 -0.00614 -0.00002 -0.00008 0.00013 62 2S 0.01826 0.01639 -0.00011 0.00014 -0.00029 63 2PX 0.02054 0.02297 -0.00040 0.00011 -0.00010 64 2PY 0.00764 0.00542 0.00000 -0.00026 -0.00023 65 2PZ 0.02798 0.04584 -0.00009 -0.00011 0.00029 66 3S 0.04016 0.03109 -0.00039 0.00014 -0.00089 67 3PX 0.01296 0.01206 -0.00031 0.00013 -0.00029 68 3PY 0.00784 0.00316 -0.00006 -0.00029 -0.00030 69 3PZ 0.01009 0.01925 0.00016 -0.00010 0.00022 70 4XX 0.00144 0.00187 -0.00004 -0.00001 0.00006 71 4YY 0.00072 0.00065 -0.00001 -0.00003 0.00002 72 4ZZ -0.00379 -0.00367 0.00007 0.00004 -0.00008 73 4XY 0.00110 0.00129 -0.00002 -0.00002 0.00002 74 4XZ -0.00009 0.00069 0.00003 0.00002 -0.00004 75 4YZ 0.00103 0.00174 0.00000 0.00001 -0.00001 76 10 H 1S -0.01535 -0.02537 0.00020 0.00016 -0.00047 77 2S -0.02742 -0.02975 0.00055 0.00019 -0.00031 78 3PX 0.00042 0.00039 -0.00001 0.00000 -0.00001 79 3PY 0.00027 0.00030 -0.00001 -0.00001 0.00000 80 3PZ 0.00016 -0.00027 0.00000 0.00000 -0.00002 81 11 H 1S 0.00510 0.00637 -0.00005 0.00008 0.00008 82 2S -0.00010 0.00047 0.00004 -0.00019 0.00017 83 3PX 0.00019 0.00025 0.00000 0.00000 0.00000 84 3PY 0.00040 0.00043 0.00000 0.00001 0.00000 85 3PZ 0.00029 0.00056 0.00000 -0.00002 0.00001 86 12 H 1S 0.00526 0.00657 0.00003 -0.00007 0.00011 87 2S -0.00152 -0.00007 -0.00012 0.00005 0.00035 88 3PX 0.00050 0.00063 0.00000 0.00000 0.00000 89 3PY -0.00009 -0.00012 0.00000 0.00000 0.00000 90 3PZ 0.00011 0.00041 -0.00001 0.00001 0.00002 91 13 C 1S 0.00277 0.00290 -0.00017 -0.00001 -0.00021 92 2S -0.00719 -0.00914 0.00011 0.00023 0.00067 93 2PX 0.01158 -0.00253 -0.00022 -0.00028 -0.00041 94 2PY -0.00590 -0.00637 0.00015 -0.00009 0.00018 95 2PZ -0.01195 -0.02550 0.00018 0.00041 0.00113 96 3S -0.01445 -0.00808 0.00024 0.00073 0.00080 97 3PX 0.00859 -0.00342 -0.00056 -0.00044 0.00008 98 3PY -0.00545 -0.00583 0.00007 -0.00009 0.00014 99 3PZ -0.00768 -0.00877 0.00031 0.00009 0.00043 100 4XX 0.00018 -0.00212 -0.00017 -0.00002 0.00022 101 4YY -0.00060 -0.00028 0.00004 0.00003 0.00002 102 4ZZ 0.00043 0.00253 0.00012 -0.00004 -0.00029 103 4XY 0.00078 0.00003 0.00003 0.00003 -0.00007 104 4XZ 0.00078 0.00195 0.00007 -0.00001 -0.00003 105 4YZ -0.00085 -0.00061 0.00008 0.00005 -0.00003 106 14 H 1S -0.00107 -0.00194 0.00009 0.00018 0.00024 107 2S -0.00144 -0.00241 0.00019 -0.00004 0.00011 108 3PX 0.00027 0.00016 -0.00001 0.00000 -0.00001 109 3PY -0.00009 -0.00021 0.00000 0.00001 0.00002 110 3PZ -0.00009 -0.00041 -0.00001 -0.00002 0.00002 111 15 H 1S 0.00240 0.01477 0.00033 -0.00019 -0.00100 112 2S 0.00194 0.01516 0.00062 -0.00032 -0.00143 113 3PX 0.00021 -0.00004 0.00000 0.00000 0.00000 114 3PY -0.00002 -0.00014 -0.00001 0.00000 0.00001 115 3PZ -0.00007 0.00013 0.00000 0.00000 0.00000 116 16 N 1S 0.00701 0.00670 0.00009 -0.00011 0.00051 117 2S -0.01905 -0.01565 0.00014 0.00030 -0.00076 118 2PX -0.01836 -0.03890 -0.00052 -0.00018 0.00111 119 2PY -0.00240 -0.00011 0.00024 -0.00057 0.00093 120 2PZ -0.03723 -0.04573 0.00063 0.00107 -0.00435 121 3S -0.03239 -0.02976 0.00035 0.00061 0.00003 122 3PX -0.00299 -0.01857 -0.00054 -0.00029 0.00056 123 3PY 0.00014 0.00615 0.00023 -0.00020 0.00018 124 3PZ -0.02666 -0.02524 0.00111 0.00099 -0.00261 125 4XX 0.00003 0.00111 0.00009 0.00007 0.00009 126 4YY -0.00277 -0.00134 0.00016 -0.00008 0.00014 127 4ZZ 0.00466 0.00136 -0.00032 -0.00002 -0.00025 128 4XY -0.00017 0.00090 0.00003 0.00003 -0.00002 129 4XZ 0.00792 0.00558 -0.00009 -0.00011 -0.00021 130 4YZ 0.00216 0.00254 -0.00004 0.00019 0.00005 131 17 H 1S 0.00421 -0.01122 -0.00074 0.00013 0.00058 132 2S 0.00549 -0.00491 -0.00056 0.00008 0.00032 133 3PX -0.00017 0.00020 -0.00003 -0.00003 0.00002 134 3PY -0.00028 0.00116 0.00009 0.00001 -0.00008 135 3PZ -0.00033 0.00094 0.00008 0.00002 -0.00007 136 18 O 1S 0.00326 -0.00609 -0.00056 0.00000 0.00053 137 2S -0.00879 0.00740 0.00128 0.00008 -0.00076 138 2PX 0.00061 -0.00939 -0.00196 -0.00061 0.00129 139 2PY 0.00206 0.01112 0.00130 0.00084 -0.00137 140 2PZ -0.01250 0.05388 0.00341 0.00017 -0.00340 141 3S -0.00996 0.02816 0.00216 0.00015 -0.00178 142 3PX -0.00266 -0.01109 -0.00133 -0.00049 0.00107 143 3PY -0.00004 0.00836 0.00112 0.00058 -0.00102 144 3PZ -0.00819 0.03556 0.00230 0.00012 -0.00232 145 4XX -0.00090 -0.00033 0.00008 0.00002 -0.00001 146 4YY -0.00089 -0.00066 0.00002 0.00001 0.00002 147 4ZZ 0.00104 -0.00330 -0.00025 -0.00005 0.00020 148 4XY -0.00014 -0.00057 -0.00004 -0.00002 0.00005 149 4XZ -0.00082 -0.00102 0.00005 0.00003 0.00003 150 4YZ -0.00016 0.00043 0.00000 -0.00002 0.00000 21 22 23 24 25 21 3 H 1S 0.21407 22 2S 0.14169 0.10370 23 3PX 0.00681 0.00357 0.00036 24 3PY -0.00312 -0.00152 -0.00011 0.00019 25 3PZ -0.00483 -0.00299 -0.00014 0.00008 0.00018 26 4 H 1S -0.02231 -0.03626 0.00013 -0.00502 0.00026 27 2S -0.03724 -0.03334 -0.00137 -0.00294 0.00090 28 3PX -0.00386 -0.00301 -0.00003 0.00006 0.00011 29 3PY 0.00250 0.00007 0.00022 -0.00026 -0.00008 30 3PZ 0.00202 0.00160 0.00009 0.00003 0.00001 31 5 C 1S 0.00410 0.00114 0.00017 -0.00020 -0.00015 32 2S -0.00980 -0.00486 -0.00047 0.00007 0.00040 33 2PX 0.00874 -0.00564 0.00030 -0.00097 0.00032 34 2PY 0.01067 0.01111 0.00035 0.00079 -0.00084 35 2PZ -0.01137 -0.00130 -0.00052 0.00035 0.00025 36 3S -0.02035 -0.01218 -0.00098 -0.00028 0.00077 37 3PX 0.01037 0.00147 0.00019 -0.00059 -0.00006 38 3PY 0.00442 0.00490 0.00021 0.00042 -0.00034 39 3PZ -0.00180 0.00281 -0.00016 0.00022 0.00021 40 4XX -0.00013 0.00044 -0.00002 0.00002 -0.00001 41 4YY -0.00116 -0.00093 -0.00003 -0.00004 0.00005 42 4ZZ 0.00162 0.00046 0.00009 0.00002 -0.00009 43 4XY -0.00069 -0.00126 0.00001 -0.00001 0.00002 44 4XZ -0.00077 -0.00099 -0.00001 -0.00002 0.00005 45 4YZ 0.00051 0.00105 -0.00001 -0.00005 0.00011 46 6 H 1S -0.00202 -0.00388 -0.00010 -0.00016 0.00032 47 2S -0.00448 -0.00566 -0.00002 0.00000 0.00033 48 3PX 0.00007 -0.00010 0.00001 -0.00001 0.00000 49 3PY 0.00038 0.00039 0.00001 0.00000 -0.00002 50 3PZ -0.00012 0.00005 0.00001 0.00001 0.00000 51 7 H 1S 0.00595 -0.00037 0.00031 0.00005 -0.00040 52 2S 0.00940 0.00178 0.00050 0.00027 -0.00066 53 3PX 0.00009 -0.00017 0.00001 -0.00002 0.00001 54 3PY 0.00004 0.00023 0.00000 0.00002 -0.00001 55 3PZ -0.00001 -0.00001 0.00000 0.00001 0.00000 56 8 H 1S -0.00425 0.00788 -0.00033 0.00071 -0.00016 57 2S 0.00786 0.01459 -0.00004 0.00039 -0.00037 58 3PX -0.00038 -0.00003 -0.00001 0.00002 0.00001 59 3PY -0.00018 -0.00037 0.00000 0.00000 0.00000 60 3PZ 0.00063 0.00033 0.00002 -0.00002 0.00000 61 9 C 1S 0.00354 0.00118 0.00027 -0.00002 -0.00007 62 2S -0.00751 -0.00403 -0.00024 0.00025 0.00043 63 2PX 0.00019 -0.00851 0.00095 0.00017 0.00096 64 2PY -0.00732 -0.00176 -0.00040 -0.00004 0.00004 65 2PZ -0.01371 -0.00307 -0.00042 0.00030 0.00066 66 3S -0.01878 -0.01272 -0.00028 0.00078 0.00097 67 3PX 0.00306 -0.00263 0.00058 0.00016 0.00033 68 3PY -0.00923 -0.00511 -0.00029 0.00002 0.00013 69 3PZ -0.00697 -0.00125 -0.00036 0.00005 0.00043 70 4XX 0.00073 0.00156 0.00001 0.00001 0.00005 71 4YY -0.00050 -0.00060 0.00001 0.00000 0.00006 72 4ZZ 0.00053 -0.00052 0.00000 -0.00003 -0.00017 73 4XY -0.00032 -0.00056 0.00003 -0.00001 0.00007 74 4XZ -0.00140 -0.00149 0.00000 0.00002 0.00000 75 4YZ -0.00073 -0.00038 -0.00002 0.00003 0.00001 76 10 H 1S 0.00390 -0.00185 0.00006 -0.00014 -0.00051 77 2S 0.00540 -0.00078 -0.00005 -0.00031 -0.00081 78 3PX 0.00006 -0.00022 0.00002 0.00000 0.00001 79 3PY -0.00006 0.00002 0.00000 0.00000 0.00000 80 3PZ -0.00006 -0.00009 0.00000 0.00000 0.00000 81 11 H 1S -0.00073 -0.00234 0.00012 0.00008 0.00031 82 2S -0.00365 -0.00441 -0.00001 -0.00012 0.00028 83 3PX -0.00015 -0.00027 0.00001 0.00000 0.00002 84 3PY -0.00010 -0.00007 0.00000 0.00001 0.00001 85 3PZ -0.00028 -0.00012 -0.00001 -0.00001 0.00001 86 12 H 1S -0.00306 0.00686 -0.00067 0.00005 -0.00017 87 2S 0.00932 0.01472 -0.00020 -0.00005 -0.00036 88 3PX -0.00016 0.00017 -0.00002 0.00000 0.00000 89 3PY 0.00014 0.00008 0.00001 0.00000 0.00000 90 3PZ 0.00075 0.00049 0.00003 -0.00001 0.00000 91 13 C 1S -0.00650 -0.00579 0.00010 -0.00010 0.00014 92 2S 0.01574 0.01652 -0.00005 0.00013 -0.00035 93 2PX -0.02980 -0.03956 -0.00027 0.00014 0.00007 94 2PY 0.00524 0.00288 -0.00006 -0.00028 -0.00009 95 2PZ 0.02313 0.03564 -0.00005 -0.00012 0.00027 96 3S 0.03415 0.02955 0.00018 0.00013 -0.00095 97 3PX -0.02237 -0.02252 -0.00024 0.00007 0.00034 98 3PY 0.00333 -0.00042 -0.00003 -0.00033 -0.00021 99 3PZ 0.00666 0.01283 -0.00022 -0.00009 0.00015 100 4XX 0.00155 0.00190 0.00006 -0.00002 0.00005 101 4YY 0.00071 0.00055 -0.00001 -0.00004 0.00001 102 4ZZ -0.00334 -0.00340 -0.00005 0.00004 -0.00006 103 4XY -0.00147 -0.00205 -0.00002 0.00003 -0.00003 104 4XZ 0.00072 -0.00002 0.00002 -0.00003 0.00004 105 4YZ 0.00074 0.00111 -0.00002 0.00001 -0.00002 106 14 H 1S 0.00513 0.00707 -0.00004 0.00007 -0.00001 107 2S -0.00257 -0.00228 -0.00016 -0.00020 0.00016 108 3PX -0.00015 -0.00033 0.00001 0.00001 0.00000 109 3PY 0.00040 0.00055 0.00000 0.00001 0.00000 110 3PZ 0.00008 0.00028 0.00000 -0.00002 0.00001 111 15 H 1S -0.01322 -0.01952 -0.00014 0.00017 -0.00042 112 2S -0.02390 -0.02630 -0.00037 0.00022 -0.00026 113 3PX -0.00068 -0.00068 -0.00001 0.00001 0.00001 114 3PY 0.00024 0.00021 0.00001 -0.00001 0.00000 115 3PZ 0.00010 -0.00013 0.00000 0.00000 -0.00002 116 16 N 1S 0.00763 0.00554 -0.00007 -0.00015 0.00061 117 2S -0.01991 -0.01354 -0.00018 0.00043 -0.00100 118 2PX 0.02158 0.03437 -0.00008 -0.00013 0.00002 119 2PY -0.00409 -0.00775 -0.00026 -0.00055 0.00114 120 2PZ -0.03554 -0.05062 -0.00009 0.00112 -0.00430 121 3S -0.03852 -0.02079 -0.00094 0.00113 -0.00072 122 3PX 0.00597 0.01532 -0.00005 -0.00001 0.00031 123 3PY 0.00488 0.00045 0.00008 -0.00031 0.00046 124 3PZ -0.02921 -0.03288 -0.00064 0.00106 -0.00238 125 4XX 0.00104 0.00221 -0.00008 0.00004 0.00006 126 4YY -0.00289 -0.00166 -0.00017 -0.00006 0.00014 127 4ZZ 0.00411 0.00056 0.00033 -0.00005 -0.00020 128 4XY -0.00018 -0.00109 0.00001 -0.00005 0.00001 129 4XZ -0.00765 -0.00586 -0.00008 0.00015 0.00025 130 4YZ 0.00299 0.00321 0.00008 0.00017 0.00003 131 17 H 1S -0.00131 -0.00214 0.00011 0.00003 0.00000 132 2S -0.00155 -0.00174 0.00007 0.00009 0.00006 133 3PX 0.00019 0.00039 0.00001 0.00000 0.00001 134 3PY 0.00016 0.00021 -0.00002 0.00000 -0.00001 135 3PZ 0.00021 0.00044 -0.00001 0.00000 -0.00001 136 18 O 1S -0.00182 -0.00390 -0.00004 0.00003 0.00001 137 2S 0.00459 0.00891 -0.00004 -0.00012 -0.00006 138 2PX 0.00003 0.00198 0.00061 -0.00015 0.00013 139 2PY -0.00240 -0.00281 -0.00042 0.00017 -0.00029 140 2PZ 0.00417 0.01361 -0.00037 0.00000 -0.00021 141 3S 0.00778 0.01354 0.00009 -0.00008 -0.00003 142 3PX 0.00190 0.00328 0.00036 -0.00018 0.00003 143 3PY -0.00294 -0.00254 -0.00041 0.00014 -0.00018 144 3PZ 0.00078 0.00626 -0.00029 0.00001 -0.00018 145 4XX 0.00106 0.00137 -0.00002 -0.00001 -0.00002 146 4YY 0.00040 0.00040 -0.00001 -0.00002 -0.00002 147 4ZZ -0.00107 -0.00179 0.00002 0.00000 0.00001 148 4XY 0.00023 0.00045 0.00001 0.00000 0.00001 149 4XZ 0.00022 -0.00019 -0.00003 0.00000 -0.00002 150 4YZ 0.00001 0.00005 0.00001 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21437 27 2S 0.14201 0.10416 28 3PX 0.00049 0.00030 0.00014 29 3PY 0.00862 0.00462 0.00002 0.00049 30 3PZ -0.00223 -0.00162 0.00000 -0.00006 0.00010 31 5 C 1S -0.00762 -0.00742 0.00000 0.00001 0.00017 32 2S 0.01776 0.01905 0.00003 0.00010 -0.00034 33 2PX -0.00066 -0.00170 -0.00037 0.00003 -0.00002 34 2PY -0.03116 -0.04179 -0.00002 -0.00028 -0.00015 35 2PZ 0.01742 0.03342 0.00000 -0.00015 0.00038 36 3S 0.03905 0.03455 0.00016 0.00059 -0.00081 37 3PX -0.00029 -0.00072 -0.00043 0.00001 -0.00003 38 3PY -0.01841 -0.01986 -0.00003 -0.00030 0.00009 39 3PZ 0.00316 0.01175 -0.00006 -0.00028 0.00038 40 4XX 0.00031 0.00016 0.00000 0.00001 0.00002 41 4YY 0.00154 0.00263 0.00001 0.00001 0.00002 42 4ZZ -0.00319 -0.00417 0.00000 -0.00001 -0.00003 43 4XY -0.00013 -0.00014 0.00001 0.00000 0.00000 44 4XZ 0.00017 0.00023 0.00002 0.00000 0.00000 45 4YZ 0.00232 0.00203 0.00000 0.00004 0.00010 46 6 H 1S 0.00533 0.00723 -0.00007 -0.00003 0.00005 47 2S 0.00019 0.00162 0.00015 -0.00006 0.00019 48 3PX -0.00030 -0.00040 0.00000 0.00000 0.00000 49 3PY -0.00042 -0.00071 -0.00001 0.00000 0.00000 50 3PZ -0.00001 0.00016 0.00001 0.00000 0.00002 51 7 H 1S -0.01572 -0.02608 -0.00002 -0.00002 -0.00053 52 2S -0.02744 -0.03341 -0.00008 -0.00033 -0.00036 53 3PX 0.00000 -0.00001 -0.00001 0.00000 0.00000 54 3PY -0.00054 -0.00032 0.00000 -0.00002 0.00001 55 3PZ -0.00012 -0.00037 0.00000 0.00000 -0.00002 56 8 H 1S 0.00526 0.00714 0.00011 -0.00003 0.00004 57 2S -0.00074 0.00045 -0.00017 -0.00005 0.00022 58 3PX 0.00027 0.00039 0.00001 0.00000 -0.00001 59 3PY -0.00042 -0.00066 0.00001 0.00000 -0.00001 60 3PZ 0.00009 0.00028 -0.00001 0.00000 0.00002 61 9 C 1S 0.00417 0.00106 0.00011 0.00028 -0.00002 62 2S -0.01021 -0.00477 0.00006 -0.00055 0.00025 63 2PX -0.00956 -0.00532 0.00016 -0.00027 0.00051 64 2PY 0.00612 -0.00813 0.00077 0.00061 0.00100 65 2PZ -0.01367 -0.00671 0.00022 -0.00064 0.00050 66 3S -0.01887 -0.00976 0.00060 -0.00096 0.00052 67 3PX -0.00691 -0.00412 0.00008 -0.00017 0.00026 68 3PY 0.00688 -0.00114 0.00057 0.00043 0.00031 69 3PZ -0.00184 0.00085 0.00006 -0.00028 0.00025 70 4XX -0.00111 -0.00114 0.00002 -0.00002 0.00011 71 4YY 0.00091 0.00182 0.00000 -0.00002 -0.00002 72 4ZZ 0.00074 -0.00049 -0.00004 0.00009 -0.00012 73 4XY 0.00040 0.00058 0.00002 0.00001 0.00005 74 4XZ -0.00084 -0.00077 0.00001 -0.00001 -0.00005 75 4YZ -0.00114 -0.00064 0.00002 -0.00004 0.00003 76 10 H 1S 0.00604 -0.00011 -0.00008 0.00038 -0.00032 77 2S 0.00937 0.00150 -0.00032 0.00051 -0.00060 78 3PX -0.00009 -0.00013 0.00000 0.00000 0.00001 79 3PY 0.00003 -0.00026 0.00001 0.00001 0.00002 80 3PZ -0.00003 -0.00012 0.00000 0.00000 0.00001 81 11 H 1S -0.00401 0.00757 -0.00039 -0.00054 -0.00048 82 2S 0.00758 0.01418 -0.00019 -0.00009 -0.00052 83 3PX 0.00016 0.00024 0.00000 0.00000 0.00000 84 3PY -0.00048 -0.00002 -0.00001 -0.00003 -0.00001 85 3PZ 0.00059 0.00044 0.00001 0.00002 0.00000 86 12 H 1S -0.00229 -0.00375 0.00011 -0.00012 0.00032 87 2S -0.00413 -0.00540 -0.00013 -0.00006 0.00038 88 3PX -0.00032 -0.00028 0.00000 -0.00001 0.00002 89 3PY -0.00002 -0.00020 0.00001 0.00001 0.00001 90 3PZ -0.00024 -0.00013 -0.00002 0.00000 0.00001 91 13 C 1S 0.00338 -0.00022 -0.00018 0.00025 0.00007 92 2S -0.00803 -0.00209 -0.00005 -0.00047 0.00015 93 2PX 0.01019 0.00796 0.00049 0.00040 -0.00072 94 2PY 0.00751 -0.00500 -0.00073 0.00071 0.00073 95 2PZ -0.00983 -0.00160 -0.00024 -0.00040 0.00025 96 3S -0.01677 -0.00791 -0.00051 -0.00082 0.00037 97 3PX 0.00699 0.00375 0.00049 0.00033 -0.00036 98 3PY 0.01024 0.00259 -0.00035 0.00058 0.00008 99 3PZ -0.00022 0.00192 -0.00010 -0.00016 0.00009 100 4XX -0.00105 -0.00129 -0.00003 0.00001 0.00009 101 4YY 0.00095 0.00195 0.00000 -0.00002 -0.00004 102 4ZZ 0.00081 -0.00051 0.00002 0.00007 -0.00008 103 4XY -0.00007 -0.00002 0.00003 0.00000 -0.00007 104 4XZ 0.00084 0.00076 -0.00004 0.00001 0.00008 105 4YZ -0.00081 -0.00036 -0.00003 -0.00003 0.00001 106 14 H 1S -0.00310 0.00784 0.00038 -0.00054 -0.00041 107 2S 0.00983 0.01587 0.00031 -0.00003 -0.00052 108 3PX -0.00031 -0.00030 0.00000 0.00000 0.00000 109 3PY -0.00036 0.00009 0.00001 -0.00003 -0.00001 110 3PZ 0.00064 0.00045 0.00000 0.00003 0.00000 111 15 H 1S 0.00445 -0.00183 0.00007 0.00022 -0.00020 112 2S 0.00707 -0.00150 0.00020 0.00035 -0.00044 113 3PX 0.00007 0.00019 0.00001 0.00000 -0.00002 114 3PY 0.00002 -0.00023 -0.00001 0.00001 0.00001 115 3PZ -0.00008 -0.00015 0.00000 0.00000 0.00000 116 16 N 1S 0.00781 0.00586 -0.00005 -0.00017 0.00062 117 2S -0.01975 -0.01358 0.00008 -0.00005 -0.00113 118 2PX 0.00174 0.00145 -0.00019 0.00005 0.00020 119 2PY 0.03242 0.05086 -0.00005 -0.00021 0.00074 120 2PZ -0.02784 -0.03837 0.00015 0.00085 -0.00439 121 3S -0.04338 -0.02741 0.00017 -0.00122 -0.00122 122 3PX 0.00169 0.00080 0.00010 0.00008 0.00019 123 3PY 0.01350 0.02430 -0.00018 -0.00019 0.00064 124 3PZ -0.02514 -0.02410 0.00011 -0.00025 -0.00268 125 4XX -0.00217 -0.00125 -0.00003 -0.00014 0.00012 126 4YY 0.00519 0.00567 0.00000 0.00002 -0.00007 127 4ZZ -0.00075 -0.00316 0.00003 0.00023 -0.00001 128 4XY 0.00040 0.00023 -0.00004 0.00002 -0.00001 129 4XZ -0.00047 -0.00010 0.00026 -0.00004 0.00002 130 4YZ -0.00788 -0.00453 -0.00004 -0.00032 0.00018 131 17 H 1S -0.00044 0.00233 0.00025 -0.00002 -0.00025 132 2S -0.00243 0.00042 0.00028 -0.00010 -0.00017 133 3PX -0.00009 -0.00025 0.00000 0.00000 0.00002 134 3PY 0.00024 0.00028 -0.00001 0.00000 0.00000 135 3PZ -0.00008 0.00001 -0.00002 -0.00001 0.00000 136 18 O 1S 0.00038 0.00158 0.00026 0.00004 -0.00022 137 2S 0.00013 -0.00228 -0.00055 -0.00002 0.00037 138 2PX -0.00149 -0.00497 0.00020 0.00010 0.00004 139 2PY 0.00258 0.00947 0.00013 -0.00021 -0.00056 140 2PZ 0.00079 -0.00275 -0.00072 -0.00024 0.00042 141 3S -0.00335 -0.00639 -0.00088 -0.00019 0.00070 142 3PX 0.00099 -0.00274 0.00007 0.00018 0.00006 143 3PY 0.00188 0.00730 0.00009 -0.00020 -0.00041 144 3PZ 0.00133 -0.00148 -0.00047 -0.00012 0.00022 145 4XX -0.00006 0.00000 -0.00003 -0.00001 0.00002 146 4YY 0.00062 0.00077 0.00000 0.00001 -0.00004 147 4ZZ 0.00062 0.00034 0.00007 0.00005 -0.00005 148 4XY -0.00011 -0.00005 0.00001 0.00000 0.00000 149 4XZ 0.00013 0.00030 -0.00002 -0.00001 -0.00001 150 4YZ -0.00039 -0.00056 -0.00001 -0.00001 0.00002 31 32 33 34 35 31 5 C 1S 2.05241 32 2S -0.05860 0.31470 33 2PX -0.00002 -0.00026 0.43855 34 2PY -0.01716 0.02810 0.00244 0.30644 35 2PZ 0.00074 -0.00030 0.00207 0.01401 0.43415 36 3S -0.17666 0.28462 0.00107 0.07749 -0.00348 37 3PX -0.00092 0.00142 0.20568 0.00212 -0.00148 38 3PY -0.00255 0.00927 0.00388 0.09037 0.01577 39 3PZ 0.00044 -0.00067 -0.00012 0.01352 0.19630 40 4XX -0.01409 -0.00766 -0.00301 0.01168 0.01503 41 4YY -0.01395 -0.00842 -0.00008 -0.02519 0.00357 42 4ZZ -0.01401 -0.00778 0.00296 0.00850 -0.01826 43 4XY 0.00002 -0.00007 0.01041 0.00007 0.00035 44 4XZ 0.00003 -0.00007 0.01737 0.00049 0.00330 45 4YZ -0.00005 0.00017 0.00044 0.00438 0.00665 46 6 H 1S -0.05847 0.11405 0.21745 0.09102 0.13747 47 2S -0.01042 0.02957 0.15511 0.06021 0.09857 48 3PX 0.00461 -0.00849 -0.00179 -0.00419 -0.00582 49 3PY 0.00160 -0.00314 -0.00516 0.00232 -0.00311 50 3PZ 0.00295 -0.00539 -0.00590 -0.00229 0.00364 51 7 H 1S -0.05786 0.11236 0.01380 0.05238 -0.26619 52 2S -0.01058 0.02973 0.01087 0.03819 -0.20204 53 3PX 0.00026 -0.00046 0.00762 -0.00011 0.00047 54 3PY 0.00094 -0.00197 -0.00027 0.00350 0.00547 55 3PZ -0.00562 0.01024 0.00067 0.00337 -0.00650 56 8 H 1S -0.05858 0.11473 -0.23265 0.08683 0.10861 57 2S -0.01158 0.03225 -0.16848 0.06118 0.07847 58 3PX -0.00495 0.00908 -0.00296 0.00429 0.00494 59 3PY 0.00166 -0.00331 0.00597 0.00220 -0.00250 60 3PZ 0.00232 -0.00420 0.00484 -0.00161 0.00533 61 9 C 1S -0.00330 0.00543 -0.00829 -0.00836 -0.00476 62 2S 0.00531 -0.01305 0.01925 0.01929 0.01101 63 2PX 0.00305 -0.00802 0.00193 0.03047 0.01387 64 2PY 0.01179 -0.02729 0.02044 0.03659 0.00913 65 2PZ 0.00120 -0.00246 0.01462 0.01535 -0.01592 66 3S 0.01139 -0.01597 0.04961 0.02845 0.03163 67 3PX 0.00026 -0.00007 0.00281 0.01422 0.01592 68 3PY 0.01074 -0.01700 0.00573 0.02376 0.00087 69 3PZ -0.00111 0.00225 0.01650 0.00480 -0.01316 70 4XX 0.00045 -0.00154 0.00091 0.00391 0.00055 71 4YY -0.00193 0.00399 -0.00413 -0.00938 -0.00174 72 4ZZ 0.00020 -0.00109 0.00119 0.00258 0.00020 73 4XY -0.00015 0.00049 -0.00018 -0.00476 -0.00028 74 4XZ 0.00040 -0.00092 0.00020 0.00255 -0.00011 75 4YZ 0.00006 -0.00007 -0.00033 -0.00221 0.00075 76 10 H 1S 0.00380 -0.00908 0.00434 0.01201 0.01156 77 2S 0.00101 -0.00435 0.00319 0.00985 -0.00493 78 3PX 0.00005 -0.00011 0.00007 0.00045 -0.00034 79 3PY -0.00016 -0.00005 0.00024 0.00084 -0.00106 80 3PZ 0.00023 -0.00056 0.00040 0.00066 0.00052 81 11 H 1S -0.00775 0.01753 -0.01199 -0.03365 -0.00505 82 2S -0.00740 0.01857 -0.02644 -0.04762 -0.01303 83 3PX -0.00016 0.00025 0.00005 0.00019 0.00029 84 3PY -0.00003 0.00017 0.00026 -0.00019 0.00015 85 3PZ -0.00010 0.00018 0.00030 0.00014 -0.00016 86 12 H 1S 0.00372 -0.00791 0.01269 0.01040 -0.00246 87 2S 0.00119 -0.00384 -0.00258 0.01129 0.00299 88 3PX 0.00022 -0.00054 0.00052 0.00079 0.00013 89 3PY -0.00018 -0.00005 -0.00080 0.00094 0.00053 90 3PZ -0.00004 0.00013 -0.00035 0.00008 0.00000 91 13 C 1S -0.00291 0.00426 0.00641 -0.00627 -0.00389 92 2S 0.00445 -0.01094 -0.01582 0.01570 0.00973 93 2PX -0.00698 0.01453 0.02035 -0.03566 -0.00755 94 2PY 0.00968 -0.02268 -0.01760 0.03715 0.00863 95 2PZ -0.00086 -0.00068 -0.00806 0.00909 -0.01580 96 3S 0.01039 -0.01191 -0.04394 0.02030 0.02253 97 3PX -0.00245 0.00538 0.02624 -0.01492 -0.00789 98 3PY 0.00966 -0.01369 -0.00870 0.01774 -0.00464 99 3PZ -0.00204 0.00343 -0.01006 0.00266 -0.01449 100 4XX 0.00019 -0.00089 0.00035 0.00490 0.00095 101 4YY -0.00164 0.00295 0.00253 -0.00885 -0.00176 102 4ZZ 0.00016 -0.00083 -0.00172 0.00196 -0.00006 103 4XY 0.00030 -0.00104 -0.00164 0.00405 -0.00022 104 4XZ -0.00034 0.00084 0.00042 -0.00228 0.00020 105 4YZ 0.00025 -0.00054 -0.00064 -0.00148 0.00057 106 14 H 1S -0.00569 0.01258 0.00576 -0.03328 -0.00619 107 2S -0.00538 0.01329 0.01514 -0.04787 -0.01421 108 3PX 0.00006 -0.00011 0.00057 -0.00039 -0.00016 109 3PY 0.00000 0.00015 -0.00024 -0.00042 0.00012 110 3PZ -0.00011 0.00010 -0.00015 0.00030 -0.00006 111 15 H 1S 0.00390 -0.00732 -0.00588 0.01071 0.00977 112 2S 0.00112 -0.00326 -0.00200 0.00979 -0.00662 113 3PX -0.00013 0.00022 0.00019 -0.00060 0.00034 114 3PY -0.00023 -0.00002 0.00001 0.00093 -0.00085 115 3PZ 0.00019 -0.00047 -0.00026 0.00066 0.00056 116 16 N 1S 0.00706 -0.01189 -0.00141 0.05147 -0.00549 117 2S -0.01054 0.01732 0.00292 -0.11374 0.01114 118 2PX -0.00051 0.00216 0.00891 0.00377 0.00138 119 2PY -0.05722 0.11645 -0.00279 -0.33920 0.03107 120 2PZ 0.00627 -0.01279 -0.00310 0.03237 -0.00119 121 3S 0.00350 -0.00974 0.01131 -0.14282 0.02371 122 3PX 0.00002 0.00043 0.01673 0.00426 0.00362 123 3PY -0.02230 0.04859 -0.00284 -0.20214 0.02045 124 3PZ 0.00309 -0.00670 -0.00757 0.01727 0.00807 125 4XX 0.00264 -0.00522 -0.00014 0.00647 0.00120 126 4YY -0.00702 0.01247 -0.00028 -0.00636 0.00277 127 4ZZ 0.00273 -0.00527 0.00024 0.00634 -0.00493 128 4XY 0.00004 -0.00008 0.01421 0.00045 0.00008 129 4XZ -0.00001 -0.00005 0.00080 -0.00001 0.00033 130 4YZ 0.00109 -0.00201 0.00003 0.00298 0.01305 131 17 H 1S 0.00048 -0.00238 -0.00616 -0.00461 -0.00297 132 2S -0.00185 0.00202 0.00503 -0.00333 -0.00362 133 3PX 0.00001 0.00043 0.00041 0.00009 0.00054 134 3PY -0.00006 0.00006 0.00011 -0.00029 -0.00026 135 3PZ 0.00015 -0.00035 -0.00058 -0.00041 -0.00003 136 18 O 1S -0.00077 0.00169 0.00338 -0.00146 0.00026 137 2S 0.00174 -0.00338 -0.00936 0.00281 -0.00360 138 2PX -0.00490 0.01441 0.02028 -0.00103 0.00674 139 2PY 0.00514 -0.01591 -0.03101 -0.01669 -0.00812 140 2PZ 0.00137 -0.00119 -0.00530 -0.00690 -0.00344 141 3S 0.00124 -0.00503 -0.00955 0.00646 0.00946 142 3PX -0.00282 0.01023 0.01151 0.00158 0.00307 143 3PY 0.00305 -0.00959 -0.02081 -0.01454 -0.00518 144 3PZ 0.00201 -0.00227 -0.00277 -0.00642 -0.00381 145 4XX 0.00023 -0.00059 -0.00162 0.00077 -0.00102 146 4YY -0.00038 0.00103 0.00069 -0.00180 -0.00136 147 4ZZ -0.00032 0.00055 -0.00030 0.00029 -0.00074 148 4XY -0.00009 0.00034 -0.00057 -0.00038 -0.00042 149 4XZ 0.00024 -0.00072 -0.00061 0.00029 -0.00005 150 4YZ -0.00015 0.00064 0.00152 0.00009 0.00043 36 37 38 39 40 36 3S 0.29804 37 3PX 0.00223 0.09824 38 3PY 0.01647 0.00076 0.03450 39 3PZ -0.00060 -0.00207 0.01238 0.09225 40 4XX -0.00370 -0.00142 0.00339 0.00696 0.00136 41 4YY -0.01208 -0.00022 -0.00641 0.00120 -0.00055 42 4ZZ -0.00422 0.00146 0.00185 -0.00806 0.00000 43 4XY -0.00019 0.00532 -0.00013 -0.00005 -0.00007 44 4XZ 0.00000 0.00810 0.00026 0.00138 0.00001 45 4YZ 0.00119 0.00018 0.00148 0.00354 0.00046 46 6 H 1S 0.11724 0.10282 0.03104 0.06255 0.00377 47 2S 0.03078 0.07460 0.01583 0.04101 0.00404 48 3PX -0.00831 -0.00082 -0.00162 -0.00282 -0.00012 49 3PY -0.00229 -0.00249 0.00086 -0.00111 0.00009 50 3PZ -0.00535 -0.00286 -0.00059 0.00167 0.00021 51 7 H 1S 0.11323 0.00873 0.00846 -0.12012 -0.00996 52 2S 0.03042 0.00619 0.00768 -0.09054 -0.00653 53 3PX -0.00043 0.00357 0.00007 0.00022 -0.00003 54 3PY -0.00117 -0.00012 0.00108 0.00249 0.00038 55 3PZ 0.00993 0.00042 0.00087 -0.00292 -0.00035 56 8 H 1S 0.11709 -0.10944 0.02753 0.05176 0.00588 57 2S 0.03513 -0.07904 0.01901 0.03675 0.00559 58 3PX 0.00886 -0.00136 0.00139 0.00230 0.00012 59 3PY -0.00251 0.00279 0.00062 -0.00106 0.00004 60 3PZ -0.00414 0.00224 -0.00033 0.00239 0.00019 61 9 C 1S 0.01065 -0.00889 -0.00434 -0.00535 -0.00103 62 2S -0.01416 0.01468 0.00588 0.00825 0.00179 63 2PX -0.00076 0.00559 0.01158 0.01469 0.00054 64 2PY -0.06619 0.00814 0.02344 0.00021 0.00285 65 2PZ 0.00265 0.01744 0.00568 -0.01331 0.00107 66 3S -0.00948 0.02683 0.00344 0.01591 0.00293 67 3PX 0.00530 0.00288 0.00204 0.01000 0.00056 68 3PY -0.02886 0.00127 0.00986 -0.00247 0.00175 69 3PZ 0.00636 0.01200 -0.00017 -0.00892 0.00026 70 4XX -0.00270 0.00032 0.00237 0.00046 0.00024 71 4YY 0.00482 -0.00183 -0.00388 -0.00105 -0.00049 72 4ZZ -0.00192 0.00034 0.00087 -0.00026 0.00005 73 4XY -0.00128 0.00018 -0.00089 0.00009 -0.00025 74 4XZ -0.00099 0.00057 0.00133 0.00008 0.00002 75 4YZ -0.00147 0.00027 -0.00032 -0.00004 -0.00004 76 10 H 1S -0.01800 -0.00201 0.00460 0.00882 0.00056 77 2S -0.01160 -0.00183 0.00377 -0.00063 -0.00024 78 3PX -0.00009 0.00008 0.00014 -0.00001 -0.00002 79 3PY -0.00055 0.00011 0.00043 -0.00060 0.00001 80 3PZ -0.00104 0.00017 0.00033 0.00043 0.00005 81 11 H 1S 0.03962 -0.00194 -0.01907 0.00036 -0.00191 82 2S 0.03434 -0.01044 -0.02294 -0.00590 -0.00259 83 3PX 0.00065 0.00010 -0.00009 0.00021 -0.00001 84 3PY 0.00077 0.00036 -0.00023 0.00026 0.00000 85 3PZ 0.00037 0.00029 0.00003 -0.00020 0.00002 86 12 H 1S -0.01837 0.00706 0.00577 -0.00559 0.00171 87 2S -0.01199 -0.00199 0.00737 -0.00073 0.00143 88 3PX -0.00102 0.00046 0.00039 -0.00003 0.00009 89 3PY -0.00047 -0.00046 0.00042 0.00023 0.00005 90 3PZ 0.00044 -0.00003 -0.00005 -0.00004 0.00000 91 13 C 1S 0.00817 0.00844 -0.00307 -0.00477 -0.00127 92 2S -0.00798 -0.01322 0.00392 0.00861 0.00228 93 2PX 0.02939 0.01657 -0.01503 -0.00644 -0.00207 94 2PY -0.04871 -0.00595 0.03011 0.00917 0.00301 95 2PZ 0.02521 -0.00720 -0.00108 -0.01330 0.00039 96 3S -0.00969 -0.02261 -0.00318 0.00930 0.00342 97 3PX 0.00891 0.01188 0.00414 0.00049 -0.00162 98 3PY -0.01971 -0.00126 0.00864 -0.00221 0.00143 99 3PZ 0.01111 -0.00594 -0.00227 -0.00946 -0.00014 100 4XX 0.00029 -0.00031 0.00497 0.00250 0.00013 101 4YY 0.00355 0.00168 -0.00533 -0.00252 -0.00041 102 4ZZ -0.00380 -0.00061 0.00054 -0.00055 0.00006 103 4XY 0.00206 0.00016 -0.00098 -0.00126 0.00029 104 4XZ 0.00059 0.00078 -0.00137 -0.00001 -0.00004 105 4YZ -0.00132 -0.00016 -0.00084 -0.00054 0.00004 106 14 H 1S 0.03034 0.00053 -0.02746 -0.00884 -0.00148 107 2S 0.02721 0.00830 -0.03214 -0.01506 -0.00232 108 3PX -0.00030 0.00031 0.00001 -0.00004 -0.00003 109 3PY 0.00072 -0.00036 -0.00050 0.00006 0.00001 110 3PZ 0.00057 -0.00012 0.00014 -0.00007 0.00001 111 15 H 1S -0.02932 -0.00262 0.00657 0.00868 0.00100 112 2S -0.02455 -0.00069 0.00645 -0.00074 -0.00009 113 3PX 0.00065 0.00021 -0.00035 0.00002 -0.00001 114 3PY -0.00027 0.00004 0.00061 -0.00029 0.00001 115 3PZ -0.00108 -0.00024 0.00043 0.00056 0.00008 116 16 N 1S 0.02025 0.00017 -0.00040 -0.00228 0.00317 117 2S -0.05112 -0.00045 -0.00012 0.00422 -0.00663 118 2PX 0.00666 -0.01579 0.01290 0.00909 0.00027 119 2PY 0.05444 -0.00159 -0.10819 0.00366 -0.01459 120 2PZ -0.01133 -0.00142 0.00467 -0.01874 -0.00066 121 3S -0.08782 -0.00094 0.01321 0.01831 -0.00793 122 3PX 0.00379 -0.00498 0.01181 0.00905 0.00006 123 3PY 0.00527 -0.00115 -0.06494 0.00233 -0.00811 124 3PZ -0.00443 -0.00156 -0.00429 -0.01144 0.00021 125 4XX -0.00394 0.00021 0.00138 0.00041 0.00059 126 4YY 0.01396 -0.00003 -0.00333 0.00098 -0.00039 127 4ZZ -0.00490 -0.00001 0.00165 -0.00213 0.00012 128 4XY 0.00014 0.00736 0.00013 0.00000 -0.00009 129 4XZ 0.00025 0.00033 -0.00037 -0.00011 0.00000 130 4YZ -0.00223 -0.00003 0.00141 0.00655 0.00057 131 17 H 1S 0.01412 -0.00077 -0.00901 -0.00490 0.00016 132 2S 0.01202 0.00288 -0.00590 -0.00397 -0.00017 133 3PX -0.00021 -0.00036 0.00134 0.00118 -0.00009 134 3PY -0.00111 0.00026 -0.00106 -0.00093 0.00003 135 3PZ -0.00101 -0.00008 -0.00104 -0.00063 0.00002 136 18 O 1S 0.00517 0.00145 -0.00028 0.00022 -0.00005 137 2S -0.00863 -0.00421 0.00124 -0.00128 0.00021 138 2PX 0.01742 -0.00131 0.02735 0.02576 -0.00274 139 2PY -0.01566 -0.00102 -0.05125 -0.03640 0.00201 140 2PZ -0.05513 -0.00227 -0.01565 -0.01398 -0.00047 141 3S -0.02728 -0.00423 0.00298 0.00516 0.00031 142 3PX 0.01209 -0.00304 0.02272 0.01849 -0.00175 143 3PY -0.00988 -0.00053 -0.03674 -0.02547 0.00129 144 3PZ -0.03854 -0.00044 -0.01167 -0.01065 -0.00030 145 4XX -0.00096 -0.00076 -0.00023 -0.00097 0.00010 146 4YY 0.00146 0.00044 -0.00154 -0.00126 -0.00012 147 4ZZ 0.00341 -0.00034 0.00157 0.00086 -0.00005 148 4XY 0.00108 -0.00077 0.00068 0.00060 -0.00010 149 4XZ -0.00030 0.00014 -0.00059 -0.00050 0.00014 150 4YZ -0.00013 0.00019 0.00158 0.00132 -0.00010 41 42 43 44 45 41 4YY 0.00261 42 4ZZ -0.00068 0.00148 43 4XY 0.00000 0.00007 0.00069 44 4XZ 0.00000 -0.00001 0.00048 0.00074 45 4YZ -0.00025 -0.00029 0.00002 0.00009 0.00056 46 6 H 1S -0.00775 -0.00456 0.00595 0.00983 0.00378 47 2S -0.00444 -0.00227 0.00527 0.00732 0.00285 48 3PX 0.00040 0.00032 -0.00004 -0.00011 -0.00015 49 3PY -0.00015 0.00025 -0.00015 -0.00023 -0.00001 50 3PZ 0.00031 -0.00013 -0.00014 -0.00021 0.00003 51 7 H 1S -0.00915 0.01072 0.00019 -0.00142 -0.00409 52 2S -0.00583 0.00977 0.00018 -0.00109 -0.00380 53 3PX 0.00002 0.00004 0.00019 0.00030 0.00001 54 3PY -0.00019 -0.00008 0.00000 0.00004 0.00013 55 3PZ -0.00050 0.00013 0.00001 -0.00002 -0.00006 56 8 H 1S -0.00779 -0.00654 -0.00619 -0.00845 0.00286 57 2S -0.00457 -0.00374 -0.00504 -0.00622 0.00232 58 3PX -0.00044 -0.00032 -0.00006 -0.00008 0.00013 59 3PY -0.00015 0.00030 0.00015 0.00022 0.00000 60 3PZ 0.00025 -0.00014 0.00012 0.00023 0.00007 61 9 C 1S 0.00011 -0.00038 -0.00104 -0.00068 -0.00070 62 2S -0.00062 0.00025 0.00254 0.00158 0.00169 63 2PX 0.00062 -0.00004 0.00574 0.00090 0.00356 64 2PY 0.00021 -0.00026 0.00561 0.00269 0.00349 65 2PZ 0.00043 -0.00065 0.00328 -0.00011 0.00198 66 3S -0.00296 0.00053 0.00212 0.00297 0.00146 67 3PX -0.00085 0.00003 0.00202 0.00050 0.00104 68 3PY -0.00093 0.00045 0.00199 0.00112 0.00138 69 3PZ -0.00038 -0.00005 0.00098 0.00022 0.00085 70 4XX 0.00004 -0.00007 0.00002 0.00004 0.00041 71 4YY 0.00047 -0.00026 -0.00027 -0.00026 -0.00027 72 4ZZ -0.00021 0.00024 0.00012 0.00009 -0.00029 73 4XY 0.00058 -0.00024 0.00035 0.00004 0.00015 74 4XZ 0.00010 0.00006 0.00041 0.00004 0.00006 75 4YZ 0.00032 -0.00018 0.00027 0.00001 0.00004 76 10 H 1S -0.00114 0.00112 0.00019 0.00116 -0.00054 77 2S -0.00116 0.00157 -0.00015 0.00055 -0.00133 78 3PX -0.00001 0.00004 0.00009 0.00001 0.00003 79 3PY -0.00004 0.00004 0.00007 0.00002 0.00004 80 3PZ -0.00002 0.00002 0.00007 0.00007 0.00004 81 11 H 1S 0.00086 -0.00042 -0.00237 -0.00138 -0.00167 82 2S 0.00207 -0.00088 -0.00231 -0.00184 -0.00183 83 3PX 0.00000 -0.00001 0.00009 0.00001 0.00004 84 3PY 0.00000 0.00000 -0.00002 0.00000 -0.00001 85 3PZ 0.00001 -0.00003 0.00004 0.00000 0.00004 86 12 H 1S -0.00089 -0.00009 -0.00072 0.00054 0.00047 87 2S -0.00080 -0.00032 -0.00168 -0.00028 0.00053 88 3PX -0.00002 -0.00001 0.00008 0.00004 0.00007 89 3PY -0.00003 -0.00001 0.00006 0.00000 0.00005 90 3PZ 0.00001 -0.00002 0.00003 -0.00004 0.00003 91 13 C 1S -0.00007 -0.00039 0.00112 0.00049 -0.00049 92 2S -0.00034 0.00008 -0.00270 -0.00115 0.00121 93 2PX 0.00038 0.00038 0.00638 0.00131 -0.00321 94 2PY -0.00003 -0.00056 -0.00596 -0.00196 0.00262 95 2PZ 0.00063 -0.00088 -0.00299 0.00041 0.00131 96 3S -0.00252 0.00005 -0.00226 -0.00216 0.00076 97 3PX 0.00145 0.00014 0.00177 0.00104 -0.00093 98 3PY -0.00071 0.00039 -0.00215 -0.00096 0.00079 99 3PZ -0.00028 -0.00007 -0.00106 -0.00012 0.00043 100 4XX 0.00012 -0.00007 -0.00020 0.00000 0.00043 101 4YY 0.00043 -0.00022 0.00025 0.00017 -0.00022 102 4ZZ -0.00029 0.00021 0.00005 -0.00009 -0.00029 103 4XY -0.00052 0.00024 0.00039 0.00001 -0.00014 104 4XZ -0.00008 -0.00007 0.00045 0.00006 0.00005 105 4YZ 0.00020 -0.00014 -0.00023 -0.00002 -0.00002 106 14 H 1S 0.00097 -0.00026 0.00230 0.00086 -0.00125 107 2S 0.00212 -0.00062 0.00240 0.00110 -0.00147 108 3PX 0.00002 0.00002 0.00009 0.00003 -0.00004 109 3PY 0.00002 -0.00001 0.00000 0.00000 0.00000 110 3PZ 0.00000 -0.00003 -0.00006 0.00001 0.00005 111 15 H 1S -0.00128 0.00109 0.00015 -0.00099 -0.00066 112 2S -0.00145 0.00168 0.00075 -0.00056 -0.00145 113 3PX 0.00002 -0.00002 0.00009 0.00002 -0.00004 114 3PY -0.00004 0.00003 -0.00008 -0.00002 0.00004 115 3PZ -0.00002 0.00002 -0.00007 -0.00005 0.00002 116 16 N 1S -0.00773 0.00303 0.00003 0.00000 0.00117 117 2S 0.01786 -0.00624 0.00002 -0.00001 -0.00268 118 2PX -0.00006 -0.00039 -0.01478 -0.00135 0.00017 119 2PY 0.02233 -0.01393 -0.00006 -0.00022 -0.00517 120 2PZ -0.00439 0.00620 -0.00008 -0.00047 -0.01374 121 3S 0.02394 -0.00766 -0.00064 0.00016 -0.00281 122 3PX 0.00010 -0.00025 -0.00850 -0.00025 0.00039 123 3PY 0.01348 -0.00779 0.00017 -0.00015 -0.00312 124 3PZ -0.00273 0.00313 0.00027 -0.00029 -0.00819 125 4XX -0.00047 0.00013 -0.00005 0.00002 0.00041 126 4YY 0.00006 -0.00060 -0.00001 0.00000 0.00001 127 4ZZ -0.00062 0.00076 0.00006 -0.00002 -0.00030 128 4XY -0.00004 0.00011 0.00054 0.00055 0.00002 129 4XZ 0.00002 -0.00002 0.00041 0.00019 0.00008 130 4YZ -0.00003 -0.00042 0.00002 0.00010 0.00035 131 17 H 1S 0.00076 -0.00009 -0.00074 -0.00022 -0.00015 132 2S 0.00037 0.00004 -0.00017 0.00027 -0.00016 133 3PX 0.00001 0.00000 -0.00002 0.00000 0.00002 134 3PY -0.00006 -0.00001 0.00006 0.00003 -0.00001 135 3PZ 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 136 18 O 1S 0.00028 0.00005 -0.00017 0.00008 0.00001 137 2S -0.00043 0.00010 0.00016 -0.00030 -0.00006 138 2PX 0.00119 0.00030 -0.00127 0.00019 0.00015 139 2PY 0.00024 -0.00047 -0.00082 -0.00069 -0.00085 140 2PZ -0.00163 0.00026 0.00057 0.00011 -0.00071 141 3S -0.00094 -0.00010 0.00109 -0.00011 0.00029 142 3PX 0.00070 0.00019 -0.00143 -0.00008 0.00019 143 3PY 0.00014 -0.00041 -0.00001 -0.00034 -0.00076 144 3PZ -0.00102 0.00028 0.00052 0.00005 -0.00069 145 4XX -0.00004 0.00000 -0.00019 -0.00007 0.00005 146 4YY 0.00006 -0.00001 0.00006 0.00004 -0.00008 147 4ZZ 0.00010 0.00004 -0.00006 -0.00007 -0.00002 148 4XY 0.00004 0.00002 0.00001 -0.00002 -0.00001 149 4XZ -0.00002 0.00000 0.00002 -0.00004 0.00001 150 4YZ -0.00002 0.00003 0.00010 0.00004 -0.00002 46 47 48 49 50 46 6 H 1S 0.21323 47 2S 0.13633 0.10483 48 3PX -0.00661 -0.00309 0.00036 49 3PY -0.00412 -0.00288 0.00011 0.00017 50 3PZ -0.00424 -0.00217 0.00014 0.00008 0.00022 51 7 H 1S -0.02352 -0.03589 -0.00009 0.00102 -0.00473 52 2S -0.03818 -0.03312 0.00139 0.00140 -0.00264 53 3PX 0.00371 0.00269 -0.00002 -0.00009 -0.00009 54 3PY 0.00176 0.00168 -0.00005 0.00001 0.00006 55 3PZ 0.00273 0.00024 -0.00023 -0.00004 -0.00026 56 8 H 1S -0.02105 -0.03552 -0.00447 0.00150 0.00161 57 2S -0.03370 -0.02940 -0.00182 0.00155 0.00202 58 3PX 0.00428 0.00160 -0.00034 -0.00007 -0.00010 59 3PY 0.00158 0.00167 0.00007 0.00000 -0.00006 60 3PZ 0.00217 0.00226 0.00004 -0.00006 0.00006 61 9 C 1S -0.00790 -0.00711 -0.00003 0.00015 -0.00004 62 2S 0.01809 0.01867 -0.00004 -0.00033 0.00000 63 2PX 0.02142 0.02942 -0.00037 -0.00010 -0.00004 64 2PY 0.02587 0.04665 0.00004 0.00036 -0.00014 65 2PZ 0.01168 0.01464 0.00003 -0.00012 -0.00036 66 3S 0.03859 0.03396 -0.00030 -0.00092 -0.00013 67 3PX 0.01338 0.01504 -0.00033 -0.00028 0.00001 68 3PY 0.00849 0.01971 0.00020 0.00028 0.00000 69 3PZ 0.00796 0.00720 0.00003 -0.00022 -0.00037 70 4XX 0.00144 0.00172 -0.00004 0.00006 0.00000 71 4YY -0.00395 -0.00416 0.00005 -0.00009 0.00004 72 4ZZ 0.00081 0.00120 0.00000 0.00002 -0.00004 73 4XY -0.00040 0.00053 0.00003 -0.00005 0.00002 74 4XZ 0.00102 0.00162 -0.00001 0.00002 -0.00002 75 4YZ 0.00003 0.00083 0.00002 -0.00004 0.00002 76 10 H 1S 0.00550 0.00757 -0.00002 0.00007 0.00006 77 2S -0.00038 0.00121 0.00008 0.00021 -0.00018 78 3PX 0.00017 0.00036 0.00000 0.00000 -0.00001 79 3PY 0.00017 0.00046 0.00000 0.00002 -0.00002 80 3PZ 0.00048 0.00061 0.00000 0.00000 0.00000 81 11 H 1S -0.01542 -0.02607 0.00011 -0.00053 0.00017 82 2S -0.02677 -0.03049 0.00041 -0.00037 0.00030 83 3PX 0.00042 0.00048 -0.00001 -0.00001 -0.00001 84 3PY 0.00009 -0.00032 0.00000 -0.00002 0.00000 85 3PZ 0.00029 0.00025 -0.00001 0.00000 -0.00001 86 12 H 1S 0.00484 0.00448 0.00007 0.00011 -0.00007 87 2S -0.00096 -0.00294 -0.00014 0.00037 0.00010 88 3PX 0.00050 0.00065 0.00000 0.00000 0.00000 89 3PY 0.00018 0.00054 -0.00001 0.00001 0.00001 90 3PZ -0.00004 0.00003 0.00000 0.00000 0.00000 91 13 C 1S 0.00264 0.00100 -0.00026 -0.00008 -0.00002 92 2S -0.00631 -0.00499 0.00023 0.00041 0.00026 93 2PX 0.00928 0.00107 0.00014 -0.00052 -0.00039 94 2PY -0.01136 -0.01710 0.00006 0.00086 0.00053 95 2PZ -0.00784 -0.00852 0.00026 0.00030 0.00004 96 3S -0.01394 -0.00234 0.00032 0.00039 0.00067 97 3PX 0.00771 -0.00709 -0.00028 0.00022 -0.00033 98 3PY -0.00805 -0.00650 0.00035 0.00038 0.00017 99 3PZ -0.00748 -0.00474 0.00015 0.00017 -0.00003 100 4XX 0.00082 -0.00292 -0.00015 0.00024 0.00002 101 4YY 0.00018 0.00183 0.00010 -0.00024 -0.00007 102 4ZZ -0.00076 0.00095 0.00002 -0.00003 0.00002 103 4XY 0.00058 0.00218 0.00007 -0.00003 -0.00001 104 4XZ 0.00073 0.00139 0.00002 -0.00009 0.00000 105 4YZ -0.00075 0.00022 0.00006 -0.00007 0.00003 106 14 H 1S 0.00155 0.01060 0.00042 -0.00084 -0.00028 107 2S 0.00057 0.01041 0.00069 -0.00118 -0.00041 108 3PX 0.00016 0.00010 0.00000 0.00000 0.00000 109 3PY -0.00006 0.00011 0.00001 -0.00001 0.00000 110 3PZ -0.00002 -0.00020 -0.00001 0.00001 0.00000 111 15 H 1S -0.00068 0.00360 0.00001 0.00001 0.00011 112 2S -0.00247 0.00276 0.00005 0.00001 -0.00009 113 3PX 0.00023 0.00014 0.00000 -0.00001 0.00000 114 3PY -0.00014 -0.00038 0.00000 0.00002 -0.00001 115 3PZ -0.00005 -0.00010 0.00000 0.00001 0.00001 116 16 N 1S 0.00678 0.00848 0.00011 0.00051 -0.00006 117 2S -0.01824 -0.01909 0.00009 -0.00080 0.00028 118 2PX -0.01776 -0.04890 -0.00047 0.00095 0.00015 119 2PY -0.03614 -0.04385 0.00030 -0.00475 0.00052 120 2PZ -0.01129 -0.01104 0.00038 0.00034 -0.00031 121 3S -0.03111 -0.04169 0.00032 0.00014 0.00100 122 3PX -0.00435 -0.02785 -0.00049 0.00061 0.00004 123 3PY -0.02813 -0.02309 0.00075 -0.00281 0.00069 124 3PZ -0.00496 0.00191 0.00038 -0.00024 -0.00012 125 4XX 0.00049 0.00202 0.00008 0.00006 0.00006 126 4YY 0.00346 0.00019 -0.00028 -0.00022 -0.00014 127 4ZZ -0.00185 -0.00030 0.00014 0.00014 0.00001 128 4XY 0.00738 0.00546 -0.00006 -0.00019 -0.00019 129 4XZ 0.00135 0.00235 0.00001 -0.00006 0.00001 130 4YZ 0.00419 0.00350 -0.00015 -0.00007 0.00014 131 17 H 1S -0.00512 -0.00362 0.00050 -0.00001 -0.00005 132 2S 0.00175 0.00123 0.00017 -0.00011 -0.00020 133 3PX 0.00014 -0.00118 -0.00008 0.00007 0.00001 134 3PY 0.00024 0.00194 0.00003 -0.00009 -0.00001 135 3PZ -0.00031 0.00121 0.00005 -0.00007 0.00000 136 18 O 1S 0.00143 -0.00196 -0.00013 0.00022 -0.00005 137 2S -0.00523 0.00040 0.00033 -0.00027 0.00015 138 2PX 0.00604 -0.03466 -0.00183 0.00183 -0.00012 139 2PY -0.01604 0.04345 0.00266 -0.00259 0.00004 140 2PZ -0.00164 0.04250 0.00056 -0.00213 0.00010 141 3S 0.00041 0.01481 0.00010 -0.00078 0.00034 142 3PX 0.00189 -0.02981 -0.00135 0.00151 -0.00004 143 3PY -0.01027 0.03156 0.00182 -0.00187 0.00003 144 3PZ -0.00190 0.02841 0.00051 -0.00147 0.00005 145 4XX -0.00109 0.00004 0.00005 -0.00001 0.00001 146 4YY 0.00002 0.00065 0.00003 -0.00006 -0.00004 147 4ZZ -0.00060 -0.00392 -0.00006 0.00019 -0.00001 148 4XY -0.00063 -0.00174 -0.00004 0.00008 0.00001 149 4XZ -0.00021 0.00050 0.00006 -0.00003 0.00000 150 4YZ 0.00078 -0.00096 -0.00009 0.00006 0.00000 51 52 53 54 55 51 7 H 1S 0.21445 52 2S 0.14478 0.10892 53 3PX -0.00021 -0.00006 0.00014 54 3PY -0.00351 -0.00234 0.00000 0.00013 55 3PZ 0.00816 0.00437 -0.00001 -0.00011 0.00046 56 8 H 1S -0.02148 -0.03698 -0.00414 0.00166 0.00244 57 2S -0.03402 -0.03206 -0.00294 0.00159 0.00012 58 3PX 0.00072 -0.00105 -0.00006 0.00005 0.00025 59 3PY 0.00097 0.00137 0.00011 0.00001 -0.00004 60 3PZ -0.00487 -0.00296 0.00010 0.00007 -0.00022 61 9 C 1S 0.00382 0.00096 0.00011 -0.00006 0.00026 62 2S -0.00877 -0.00439 0.00011 0.00036 -0.00045 63 2PX -0.00953 -0.00556 0.00012 0.00060 -0.00020 64 2PY -0.01321 -0.00453 0.00019 0.00049 -0.00059 65 2PZ 0.00490 -0.00844 0.00079 0.00091 0.00074 66 3S -0.01857 -0.01083 0.00062 0.00071 -0.00080 67 3PX -0.00722 -0.00420 0.00006 0.00032 -0.00017 68 3PY -0.00417 -0.00035 -0.00001 0.00032 -0.00033 69 3PZ 0.00696 -0.00124 0.00050 0.00025 0.00050 70 4XX -0.00101 -0.00107 0.00003 0.00009 0.00000 71 4YY 0.00092 -0.00037 -0.00006 -0.00013 0.00006 72 4ZZ 0.00072 0.00172 0.00000 0.00000 -0.00002 73 4XY -0.00080 -0.00083 0.00000 -0.00006 -0.00002 74 4XZ 0.00015 0.00036 0.00002 0.00005 0.00001 75 4YZ -0.00104 -0.00105 0.00001 0.00001 -0.00002 76 10 H 1S -0.00388 0.00758 -0.00036 -0.00030 -0.00062 77 2S 0.00774 0.01439 -0.00023 -0.00043 -0.00016 78 3PX 0.00024 0.00029 0.00000 0.00000 0.00000 79 3PY 0.00068 0.00046 0.00001 0.00000 0.00003 80 3PZ -0.00035 0.00006 -0.00001 0.00000 -0.00003 81 11 H 1S 0.00530 -0.00077 -0.00016 -0.00040 0.00027 82 2S 0.00721 -0.00026 -0.00041 -0.00065 0.00031 83 3PX -0.00008 -0.00015 0.00000 0.00001 0.00000 84 3PY -0.00003 -0.00008 0.00000 0.00000 0.00000 85 3PZ 0.00005 -0.00027 0.00001 0.00001 0.00002 86 12 H 1S -0.00140 -0.00313 0.00019 0.00028 -0.00001 87 2S -0.00343 -0.00418 -0.00002 0.00029 0.00001 88 3PX -0.00026 -0.00023 0.00001 0.00002 -0.00001 89 3PY -0.00025 -0.00011 -0.00002 0.00001 0.00000 90 3PZ -0.00003 -0.00020 0.00001 0.00001 0.00001 91 13 C 1S 0.00357 0.00069 -0.00019 0.00000 0.00025 92 2S -0.00889 -0.00416 0.00000 0.00029 -0.00045 93 2PX 0.01021 0.00729 0.00047 -0.00072 0.00026 94 2PY -0.01207 -0.00257 -0.00019 0.00035 -0.00050 95 2PZ 0.00457 -0.00926 -0.00085 0.00085 0.00066 96 3S -0.01558 -0.00899 -0.00045 0.00058 -0.00073 97 3PX 0.00593 0.00500 0.00053 -0.00049 0.00020 98 3PY -0.00066 0.00218 -0.00008 0.00014 -0.00022 99 3PZ 0.00795 0.00055 -0.00046 0.00014 0.00045 100 4XX -0.00100 -0.00086 0.00000 0.00007 0.00002 101 4YY 0.00086 -0.00070 0.00001 -0.00008 0.00006 102 4ZZ 0.00081 0.00183 -0.00001 -0.00002 -0.00002 103 4XY 0.00083 0.00060 -0.00004 0.00009 0.00001 104 4XZ -0.00018 -0.00036 0.00001 -0.00004 0.00000 105 4YZ -0.00089 -0.00090 -0.00004 0.00003 -0.00002 106 14 H 1S 0.00449 -0.00291 0.00002 -0.00019 0.00020 107 2S 0.00720 -0.00199 0.00013 -0.00045 0.00026 108 3PX 0.00010 0.00021 0.00001 -0.00001 0.00000 109 3PY -0.00009 -0.00018 0.00000 0.00000 0.00000 110 3PZ -0.00003 -0.00028 -0.00001 0.00001 0.00001 111 15 H 1S -0.00278 0.00901 0.00042 -0.00038 -0.00055 112 2S 0.00931 0.01693 0.00029 -0.00053 -0.00011 113 3PX -0.00017 -0.00023 0.00001 0.00000 0.00000 114 3PY 0.00057 0.00043 0.00000 0.00000 0.00002 115 3PZ -0.00035 0.00012 0.00002 -0.00001 -0.00003 116 16 N 1S 0.00770 0.00525 -0.00004 0.00069 -0.00009 117 2S -0.01930 -0.01220 0.00011 -0.00121 -0.00019 118 2PX -0.00210 -0.00187 -0.00012 -0.00017 0.00004 119 2PY -0.03263 -0.04779 -0.00006 -0.00454 0.00017 120 2PZ 0.02853 0.04647 -0.00006 0.00019 -0.00008 121 3S -0.04265 -0.02287 0.00038 -0.00127 -0.00137 122 3PX -0.00308 -0.00212 0.00011 -0.00010 -0.00002 123 3PY -0.02730 -0.02929 -0.00002 -0.00258 -0.00062 124 3PZ 0.01164 0.02193 -0.00017 0.00037 -0.00015 125 4XX -0.00213 -0.00139 0.00000 0.00016 -0.00012 126 4YY 0.00141 -0.00197 -0.00002 -0.00011 0.00030 127 4ZZ 0.00312 0.00452 0.00000 0.00000 -0.00006 128 4XY 0.00052 0.00042 0.00026 0.00000 0.00002 129 4XZ -0.00028 -0.00041 0.00000 0.00001 0.00000 130 4YZ -0.00838 -0.00576 0.00002 0.00022 -0.00024 131 17 H 1S -0.00051 -0.00298 -0.00021 0.00019 -0.00003 132 2S 0.00232 -0.00065 0.00002 0.00007 0.00013 133 3PX -0.00019 0.00010 0.00002 -0.00003 0.00000 134 3PY 0.00022 0.00002 -0.00001 0.00001 0.00001 135 3PZ -0.00012 -0.00008 -0.00002 0.00001 -0.00001 136 18 O 1S 0.00018 -0.00067 0.00010 -0.00006 0.00002 137 2S 0.00124 0.00272 -0.00024 0.00006 0.00001 138 2PX 0.00054 0.00501 0.00061 -0.00070 0.00018 139 2PY -0.00255 -0.00810 -0.00093 0.00078 -0.00042 140 2PZ 0.00391 0.00767 -0.00018 -0.00017 -0.00013 141 3S -0.00588 0.00062 -0.00022 0.00015 -0.00027 142 3PX 0.00132 0.00410 0.00039 -0.00052 0.00018 143 3PY -0.00171 -0.00595 -0.00063 0.00051 -0.00027 144 3PZ 0.00315 0.00611 -0.00008 -0.00016 -0.00013 145 4XX 0.00035 0.00006 -0.00004 0.00002 0.00001 146 4YY 0.00096 0.00024 0.00000 -0.00002 0.00004 147 4ZZ 0.00058 0.00038 0.00002 -0.00003 0.00003 148 4XY 0.00026 0.00025 0.00000 -0.00002 0.00001 149 4XZ -0.00018 -0.00017 -0.00001 0.00002 -0.00002 150 4YZ 0.00010 0.00048 0.00005 -0.00004 0.00001 56 57 58 59 60 56 8 H 1S 0.21327 57 2S 0.13764 0.09847 58 3PX 0.00699 0.00359 0.00038 59 3PY -0.00443 -0.00270 -0.00014 0.00016 60 3PZ -0.00313 -0.00157 -0.00011 0.00007 0.00018 61 9 C 1S 0.00384 0.00106 0.00027 -0.00008 -0.00001 62 2S -0.00885 -0.00408 -0.00030 0.00039 0.00028 63 2PX -0.00160 -0.01031 0.00096 0.00101 0.00040 64 2PY -0.01359 -0.00290 -0.00047 0.00049 0.00035 65 2PZ -0.00927 -0.00084 -0.00041 0.00010 0.00002 66 3S -0.01811 -0.01021 -0.00032 0.00080 0.00084 67 3PX 0.00219 -0.00294 0.00058 0.00036 0.00027 68 3PY -0.00457 0.00073 -0.00031 0.00031 0.00008 69 3PZ -0.00910 -0.00359 -0.00028 0.00014 0.00001 70 4XX 0.00049 0.00129 0.00000 0.00004 0.00002 71 4YY 0.00097 -0.00021 0.00002 -0.00015 -0.00006 72 4ZZ -0.00081 -0.00074 0.00000 0.00006 0.00001 73 4XY -0.00139 -0.00150 -0.00001 -0.00002 0.00002 74 4XZ -0.00049 -0.00074 0.00003 0.00007 0.00001 75 4YZ -0.00050 -0.00031 -0.00002 -0.00004 0.00002 76 10 H 1S -0.00163 -0.00309 0.00007 0.00033 0.00010 77 2S -0.00363 -0.00443 0.00000 0.00033 -0.00011 78 3PX -0.00020 -0.00032 0.00001 0.00002 0.00000 79 3PY -0.00024 -0.00007 -0.00001 0.00001 -0.00001 80 3PZ -0.00019 -0.00012 -0.00001 0.00001 0.00001 81 11 H 1S 0.00484 -0.00116 0.00014 -0.00044 -0.00020 82 2S 0.00698 0.00016 0.00005 -0.00074 -0.00040 83 3PX 0.00002 -0.00024 0.00002 0.00001 0.00000 84 3PY -0.00005 -0.00008 0.00000 0.00000 0.00000 85 3PZ -0.00008 0.00001 0.00000 0.00000 0.00000 86 12 H 1S -0.00329 0.00749 -0.00073 -0.00025 -0.00003 87 2S 0.00811 0.01373 -0.00028 -0.00038 -0.00009 88 3PX -0.00021 0.00018 -0.00002 0.00000 0.00000 89 3PY 0.00066 0.00043 0.00003 0.00000 0.00000 90 3PZ 0.00022 0.00013 0.00001 0.00000 0.00000 91 13 C 1S -0.00646 -0.00559 0.00014 0.00014 -0.00009 92 2S 0.01558 0.01558 -0.00011 -0.00033 0.00011 93 2PX -0.02894 -0.03774 -0.00036 0.00010 0.00014 94 2PY 0.02491 0.03833 0.00003 0.00042 -0.00007 95 2PZ 0.00819 0.01089 0.00007 -0.00006 -0.00030 96 3S 0.03265 0.03009 0.00013 -0.00092 0.00001 97 3PX -0.02050 -0.02200 -0.00036 0.00038 0.00013 98 3PY 0.00753 0.01502 -0.00021 0.00025 -0.00008 99 3PZ 0.00555 0.00543 0.00006 -0.00015 -0.00035 100 4XX 0.00156 0.00114 0.00004 0.00007 0.00000 101 4YY -0.00327 -0.00286 -0.00004 -0.00008 0.00002 102 4ZZ 0.00068 0.00073 0.00002 0.00002 -0.00004 103 4XY 0.00058 0.00015 0.00002 0.00004 -0.00002 104 4XZ -0.00114 -0.00154 0.00000 -0.00002 0.00002 105 4YZ 0.00034 0.00115 -0.00001 -0.00002 0.00001 106 14 H 1S -0.01310 -0.01833 -0.00019 -0.00053 0.00009 107 2S -0.02288 -0.02328 -0.00042 -0.00035 0.00011 108 3PX -0.00063 -0.00060 -0.00001 0.00001 0.00001 109 3PY 0.00007 -0.00016 0.00000 -0.00002 0.00000 110 3PZ 0.00029 0.00027 0.00001 0.00000 -0.00001 111 15 H 1S 0.00451 0.00463 -0.00005 0.00003 0.00008 112 2S -0.00196 -0.00223 -0.00006 0.00023 -0.00019 113 3PX -0.00026 -0.00041 0.00000 0.00000 0.00001 114 3PY 0.00020 0.00039 0.00000 0.00002 -0.00002 115 3PZ 0.00039 0.00045 -0.00001 0.00000 0.00001 116 16 N 1S 0.00758 0.00627 -0.00001 0.00063 -0.00006 117 2S -0.02003 -0.01509 -0.00029 -0.00103 0.00024 118 2PX 0.02130 0.03136 -0.00015 -0.00013 -0.00009 119 2PY -0.03443 -0.04828 -0.00021 -0.00452 0.00048 120 2PZ -0.00728 -0.01166 -0.00017 0.00051 -0.00039 121 3S -0.03660 -0.02544 -0.00125 -0.00079 0.00088 122 3PX 0.00739 0.01361 -0.00013 0.00015 0.00007 123 3PY -0.02696 -0.02885 -0.00067 -0.00253 0.00058 124 3PZ 0.00004 -0.00261 0.00006 0.00011 -0.00020 125 4XX 0.00061 0.00222 -0.00008 0.00007 0.00005 126 4YY 0.00358 0.00006 0.00031 -0.00021 -0.00010 127 4ZZ -0.00205 -0.00096 -0.00013 0.00016 -0.00001 128 4XY -0.00777 -0.00573 -0.00009 0.00021 0.00016 129 4XZ -0.00107 -0.00160 0.00001 0.00004 -0.00001 130 4YZ 0.00327 0.00281 0.00013 -0.00004 0.00019 131 17 H 1S 0.00183 0.00353 -0.00012 -0.00004 -0.00006 132 2S -0.00314 -0.00210 -0.00006 0.00004 -0.00001 133 3PX 0.00009 -0.00045 0.00001 0.00000 0.00000 134 3PY -0.00023 0.00021 0.00001 -0.00001 0.00000 135 3PZ 0.00011 0.00056 0.00000 -0.00001 0.00000 136 18 O 1S -0.00102 -0.00118 -0.00005 0.00001 0.00002 137 2S 0.00272 0.00265 0.00003 -0.00002 -0.00007 138 2PX -0.00257 -0.01383 0.00016 0.00013 0.00003 139 2PY 0.00649 0.02525 -0.00018 -0.00043 -0.00016 140 2PZ -0.00161 0.00766 0.00026 -0.00029 -0.00007 141 3S 0.00464 0.00438 0.00035 0.00000 0.00011 142 3PX 0.00071 -0.00767 0.00008 0.00005 -0.00004 143 3PY 0.00292 0.01483 -0.00013 -0.00035 -0.00010 144 3PZ -0.00308 0.00405 0.00007 -0.00017 -0.00003 145 4XX 0.00094 0.00141 -0.00001 -0.00002 -0.00002 146 4YY -0.00086 -0.00072 -0.00001 -0.00002 -0.00001 147 4ZZ 0.00029 -0.00066 -0.00002 0.00001 -0.00002 148 4XY 0.00012 -0.00062 0.00000 -0.00001 -0.00001 149 4XZ 0.00014 0.00050 -0.00002 0.00000 0.00001 150 4YZ -0.00067 -0.00134 0.00000 0.00001 0.00001 61 62 63 64 65 61 9 C 1S 2.05236 62 2S -0.05859 0.31487 63 2PX 0.01381 -0.02272 0.35701 64 2PY 0.00659 -0.01054 -0.04013 0.41728 65 2PZ 0.00800 -0.01263 -0.04980 -0.02492 0.40556 66 3S -0.17612 0.28399 -0.06039 -0.02972 -0.03549 67 3PX 0.00129 -0.00619 0.13157 -0.03543 -0.04460 68 3PY 0.00103 -0.00312 -0.03484 0.18365 -0.02067 69 3PZ 0.00147 -0.00434 -0.04293 -0.02112 0.17209 70 4XX -0.01407 -0.00796 0.00063 0.01147 0.01385 71 4YY -0.01399 -0.00788 0.00150 -0.01952 0.00365 72 4ZZ -0.01396 -0.00800 0.00208 0.00999 -0.01509 73 4XY 0.00006 -0.00030 0.01443 0.00412 -0.00039 74 4XZ 0.00007 -0.00039 0.01729 -0.00036 0.00479 75 4YZ 0.00000 -0.00008 -0.00025 0.00557 0.01264 76 10 H 1S -0.05807 0.11315 0.02270 0.07867 -0.25952 77 2S -0.01062 0.02997 0.01908 0.05905 -0.19222 78 3PX 0.00061 -0.00089 0.00596 -0.00066 -0.00195 79 3PY 0.00172 -0.00306 -0.00116 0.00620 0.00256 80 3PZ -0.00541 0.00999 -0.00020 0.00361 -0.00752 81 11 H 1S -0.05813 0.11342 0.01832 -0.27000 0.02906 82 2S -0.01079 0.03050 0.01568 -0.19733 0.02262 83 3PX 0.00052 -0.00073 0.00594 -0.00196 -0.00100 84 3PY -0.00564 0.01040 -0.00024 -0.00817 0.00092 85 3PZ 0.00070 -0.00116 -0.00120 -0.00011 0.00679 86 12 H 1S -0.05866 0.11472 -0.22314 0.10016 0.11797 87 2S -0.01171 0.03203 -0.16151 0.07340 0.08633 88 3PX -0.00458 0.00859 -0.00583 0.00403 0.00467 89 3PY 0.00221 -0.00393 0.00282 0.00554 -0.00242 90 3PZ 0.00261 -0.00464 0.00327 -0.00242 0.00468 91 13 C 1S -0.00399 0.00637 0.01441 -0.00260 -0.00197 92 2S 0.00677 -0.01418 -0.03136 0.00591 0.00336 93 2PX -0.00882 0.02152 0.04079 0.00163 0.00421 94 2PY -0.00047 0.00145 -0.01344 -0.02092 0.00580 95 2PZ -0.00074 0.00373 -0.01168 0.00781 -0.01944 96 3S 0.01493 -0.02542 -0.07982 0.02640 0.02874 97 3PX -0.00750 0.00861 0.00902 0.00141 0.00284 98 3PY -0.00165 0.00125 -0.01360 -0.01114 0.01459 99 3PZ -0.00179 0.00072 -0.01839 0.01651 -0.00872 100 4XX -0.00126 0.00242 0.00715 0.00087 0.00147 101 4YY -0.00007 -0.00042 -0.00194 -0.00035 -0.00054 102 4ZZ -0.00007 -0.00058 -0.00214 -0.00045 -0.00100 103 4XY -0.00093 0.00220 0.00461 0.00047 0.00091 104 4XZ -0.00111 0.00248 0.00542 0.00068 0.00092 105 4YZ 0.00000 0.00004 -0.00098 -0.00116 -0.00124 106 14 H 1S 0.00300 -0.00616 -0.00832 0.01090 -0.00329 107 2S -0.00009 -0.00091 0.00372 -0.00540 -0.00023 108 3PX 0.00022 -0.00003 0.00039 0.00114 -0.00005 109 3PY 0.00032 -0.00053 -0.00067 0.00057 -0.00012 110 3PZ 0.00013 0.00002 -0.00008 0.00010 -0.00018 111 15 H 1S 0.00321 -0.00811 -0.01079 -0.00411 0.00823 112 2S 0.00052 -0.00388 -0.00206 0.00048 -0.00821 113 3PX 0.00019 0.00002 0.00038 -0.00021 0.00125 114 3PY 0.00008 0.00006 -0.00008 -0.00013 -0.00003 115 3PZ 0.00034 -0.00057 -0.00075 -0.00016 0.00052 116 16 N 1S 0.00704 -0.01182 -0.04047 -0.01990 -0.02495 117 2S -0.01034 0.01657 0.08900 0.04372 0.05478 118 2PX 0.04470 -0.09106 -0.20835 -0.10903 -0.13439 119 2PY 0.02286 -0.04659 -0.10398 -0.04859 -0.06427 120 2PZ 0.02842 -0.05795 -0.12978 -0.06483 -0.07775 121 3S 0.00276 -0.00894 0.11419 0.05606 0.07145 122 3PX 0.01703 -0.03694 -0.11808 -0.06886 -0.08514 123 3PY 0.00955 -0.02087 -0.06477 -0.01807 -0.03945 124 3PZ 0.01131 -0.02412 -0.07771 -0.03983 -0.03576 125 4XX -0.00321 0.00559 -0.00682 0.00686 0.00834 126 4YY 0.00126 -0.00270 -0.00046 -0.01108 -0.00003 127 4ZZ 0.00036 -0.00105 0.00201 0.00182 -0.01140 128 4XY -0.00345 0.00625 0.00520 -0.00522 0.00539 129 4XZ -0.00432 0.00789 0.00659 0.00552 -0.00246 130 4YZ -0.00227 0.00418 0.00571 -0.00276 -0.00012 131 17 H 1S 0.00131 -0.00249 -0.00719 0.00249 -0.00507 132 2S 0.00135 -0.00214 -0.00704 0.00320 -0.00319 133 3PX 0.00014 -0.00055 -0.00138 -0.00038 -0.00033 134 3PY -0.00002 -0.00001 0.00051 0.00056 0.00047 135 3PZ 0.00018 -0.00030 -0.00014 0.00005 -0.00002 136 18 O 1S 0.00071 -0.00235 -0.00672 0.00092 -0.00102 137 2S -0.00176 0.00448 0.01137 -0.00066 0.00311 138 2PX 0.00798 -0.02111 -0.04761 -0.01264 -0.01308 139 2PY 0.00148 -0.00181 0.00719 0.01193 0.00368 140 2PZ 0.00393 -0.01002 -0.00572 0.00099 0.00989 141 3S -0.00151 0.00999 0.04936 -0.01333 -0.00244 142 3PX 0.00601 -0.01676 -0.04548 -0.00737 -0.00744 143 3PY -0.00046 0.00063 0.00628 0.01197 0.00411 144 3PZ 0.00190 -0.00636 -0.00679 0.00198 0.01023 145 4XX -0.00004 -0.00028 -0.00199 0.00077 0.00057 146 4YY 0.00016 -0.00099 -0.00181 0.00116 0.00030 147 4ZZ -0.00005 -0.00044 -0.00173 0.00013 0.00000 148 4XY 0.00027 -0.00050 -0.00071 0.00000 -0.00061 149 4XZ -0.00017 0.00075 0.00181 0.00010 0.00052 150 4YZ 0.00008 -0.00010 -0.00020 -0.00053 -0.00002 66 67 68 69 70 66 3S 0.29105 67 3PX -0.01060 0.05471 68 3PY -0.00598 -0.02047 0.08410 69 3PZ -0.00741 -0.02527 -0.01185 0.07655 70 4XX -0.00879 -0.00193 0.00444 0.00532 0.00157 71 4YY -0.00522 0.00150 -0.00870 0.00217 -0.00032 72 4ZZ -0.00603 0.00142 0.00472 -0.00690 -0.00014 73 4XY -0.00304 0.00465 0.00070 -0.00128 0.00021 74 4XZ -0.00379 0.00548 -0.00129 0.00049 0.00030 75 4YZ -0.00172 -0.00128 0.00186 0.00490 0.00054 76 10 H 1S 0.11453 0.02229 0.04101 -0.11224 -0.00953 77 2S 0.03261 0.01671 0.03002 -0.08334 -0.00629 78 3PX -0.00136 0.00231 -0.00056 -0.00114 -0.00004 79 3PY -0.00325 -0.00094 0.00268 0.00097 0.00033 80 3PZ 0.00937 0.00024 0.00180 -0.00327 -0.00035 81 11 H 1S 0.11549 0.01973 -0.11907 0.01942 -0.00951 82 2S 0.03372 0.01443 -0.08678 0.01448 -0.00626 83 3PX -0.00121 0.00229 -0.00107 -0.00074 -0.00005 84 3PY 0.00986 0.00029 -0.00359 0.00061 -0.00041 85 3PZ -0.00145 -0.00091 -0.00018 0.00292 0.00026 86 12 H 1S 0.11663 -0.09283 0.05158 0.06023 0.00380 87 2S 0.03512 -0.06817 0.03690 0.04352 0.00461 88 3PX 0.00782 -0.00262 0.00189 0.00215 0.00008 89 3PY -0.00410 0.00088 0.00235 -0.00137 0.00018 90 3PZ -0.00485 0.00099 -0.00137 0.00182 0.00021 91 13 C 1S 0.01598 0.01182 -0.00462 -0.00349 -0.00151 92 2S -0.02600 -0.02042 0.00831 0.00498 0.00309 93 2PX 0.03229 0.01932 0.00087 0.00110 -0.00873 94 2PY 0.00617 -0.01116 -0.01589 0.01114 0.00238 95 2PZ 0.00587 -0.01497 0.01615 -0.00894 0.00226 96 3S -0.02446 -0.03094 0.01908 0.01836 0.00258 97 3PX 0.00790 0.00066 -0.00159 -0.00054 -0.00161 98 3PY 0.00460 -0.00671 -0.00624 0.01064 0.00055 99 3PZ 0.00332 -0.00936 0.01244 -0.00301 0.00092 100 4XX -0.00067 0.00046 -0.00058 -0.00039 0.00060 101 4YY 0.00059 0.00007 0.00056 -0.00017 -0.00030 102 4ZZ 0.00106 0.00049 -0.00056 0.00005 -0.00034 103 4XY 0.00310 0.00225 0.00099 0.00022 -0.00054 104 4XZ 0.00353 0.00265 -0.00003 0.00084 -0.00049 105 4YZ 0.00071 -0.00054 -0.00011 -0.00018 -0.00002 106 14 H 1S -0.01103 -0.00218 0.01312 -0.00426 -0.00062 107 2S -0.00188 0.00376 0.00372 -0.00176 -0.00187 108 3PX 0.00004 0.00014 0.00042 -0.00005 -0.00006 109 3PY -0.00105 -0.00048 0.00058 -0.00011 0.00007 110 3PZ 0.00005 -0.00022 0.00019 -0.00009 0.00005 111 15 H 1S -0.01016 0.00049 -0.00783 0.00711 -0.00054 112 2S -0.00245 0.00523 -0.00535 -0.00112 -0.00164 113 3PX 0.00012 0.00011 -0.00004 0.00049 -0.00008 114 3PY 0.00017 -0.00015 -0.00015 0.00010 0.00004 115 3PZ -0.00101 -0.00043 -0.00020 0.00038 0.00008 116 16 N 1S 0.02337 -0.00029 0.00007 -0.00033 -0.00350 117 2S -0.05712 0.00136 0.00020 0.00110 0.00827 118 2PX -0.05035 -0.07396 -0.03182 -0.03700 0.00160 119 2PY -0.02143 -0.02490 -0.02682 -0.01512 -0.00979 120 2PZ -0.02746 -0.03102 -0.01594 -0.03498 -0.01218 121 3S -0.10144 -0.00257 -0.00198 0.00014 0.01231 122 3PX -0.01295 -0.04190 -0.02153 -0.02465 0.00062 123 3PY -0.00463 -0.01430 -0.01170 -0.00890 -0.00575 124 3PZ -0.00412 -0.01734 -0.00816 -0.01578 -0.00763 125 4XX 0.00619 -0.00320 0.00365 0.00427 0.00050 126 4YY -0.00132 0.00082 -0.00478 0.00072 -0.00050 127 4ZZ 0.00044 0.00212 0.00122 -0.00505 -0.00051 128 4XY 0.00652 0.00223 -0.00302 0.00252 -0.00022 129 4XZ 0.00819 0.00270 0.00271 -0.00161 -0.00022 130 4YZ 0.00445 0.00270 -0.00165 -0.00048 0.00010 131 17 H 1S -0.01001 -0.00645 0.00417 -0.00649 0.00051 132 2S -0.00448 -0.00384 0.00413 -0.00371 0.00045 133 3PX -0.00070 -0.00044 -0.00057 -0.00020 0.00012 134 3PY 0.00097 0.00084 0.00048 0.00058 -0.00003 135 3PZ -0.00038 0.00018 0.00002 0.00000 0.00005 136 18 O 1S -0.00054 -0.00110 0.00184 -0.00096 0.00024 137 2S -0.00222 -0.00129 -0.00302 0.00259 -0.00054 138 2PX -0.03924 -0.02139 -0.01646 -0.01407 0.00384 139 2PY 0.00620 0.01163 0.01673 0.00231 -0.00032 140 2PZ 0.00550 0.01491 -0.00439 0.01289 0.00111 141 3S 0.00332 0.01902 -0.01444 0.00004 -0.00068 142 3PX -0.02709 -0.02101 -0.00990 -0.00710 0.00264 143 3PY 0.00807 0.00898 0.01387 0.00296 -0.00073 144 3PZ 0.00425 0.00854 -0.00229 0.01058 0.00045 145 4XX 0.00012 -0.00101 0.00084 0.00072 0.00011 146 4YY -0.00096 -0.00054 0.00086 0.00004 0.00004 147 4ZZ -0.00149 -0.00167 0.00013 -0.00052 -0.00004 148 4XY -0.00139 -0.00068 -0.00009 -0.00055 0.00006 149 4XZ 0.00085 0.00044 0.00038 0.00052 -0.00016 150 4YZ -0.00016 -0.00012 -0.00075 0.00009 -0.00004 71 72 73 74 75 71 4YY 0.00157 72 4ZZ -0.00033 0.00144 73 4XY -0.00004 0.00005 0.00085 74 4XZ -0.00006 0.00003 0.00075 0.00115 75 4YZ -0.00010 -0.00031 0.00022 0.00028 0.00058 76 10 H 1S -0.00811 0.00925 0.00083 -0.00246 -0.00691 77 2S -0.00510 0.00885 0.00047 -0.00146 -0.00519 78 3PX 0.00003 0.00010 0.00023 0.00026 -0.00004 79 3PY -0.00021 0.00011 0.00004 0.00001 0.00016 80 3PZ -0.00045 0.00012 0.00003 -0.00009 -0.00017 81 11 H 1S 0.01085 -0.00972 -0.00218 0.00029 -0.00277 82 2S 0.00993 -0.00618 -0.00119 0.00014 -0.00183 83 3PX 0.00011 0.00002 0.00022 0.00027 -0.00003 84 3PY 0.00014 -0.00045 -0.00009 0.00000 -0.00008 85 3PZ 0.00007 -0.00023 -0.00002 0.00005 0.00021 86 12 H 1S -0.00683 -0.00567 -0.00736 -0.00862 0.00420 87 2S -0.00420 -0.00335 -0.00557 -0.00649 0.00284 88 3PX -0.00037 -0.00030 -0.00014 -0.00016 0.00020 89 3PY -0.00019 0.00031 0.00017 0.00011 0.00002 90 3PZ 0.00025 -0.00011 0.00011 0.00022 0.00013 91 13 C 1S -0.00002 0.00008 0.00094 0.00114 0.00012 92 2S -0.00053 -0.00075 -0.00212 -0.00252 -0.00027 93 2PX 0.00293 0.00329 0.00282 0.00269 0.00196 94 2PY -0.00156 -0.00100 -0.00037 -0.00090 -0.00153 95 2PZ -0.00025 -0.00159 -0.00069 -0.00030 -0.00143 96 3S -0.00038 -0.00045 -0.00417 -0.00504 0.00085 97 3PX 0.00009 0.00046 0.00110 0.00120 0.00049 98 3PY -0.00028 -0.00048 -0.00064 -0.00062 -0.00032 99 3PZ -0.00052 -0.00033 -0.00067 -0.00094 -0.00045 100 4XX -0.00041 -0.00036 0.00037 0.00050 -0.00003 101 4YY 0.00042 -0.00004 0.00003 -0.00017 0.00008 102 4ZZ -0.00004 0.00043 -0.00015 -0.00002 -0.00001 103 4XY 0.00010 0.00028 0.00008 0.00027 0.00011 104 4XZ 0.00022 0.00006 0.00033 0.00015 0.00015 105 4YZ 0.00010 0.00001 -0.00002 -0.00005 -0.00007 106 14 H 1S 0.00168 -0.00005 -0.00053 -0.00085 0.00079 107 2S 0.00270 -0.00024 0.00041 -0.00010 0.00073 108 3PX -0.00003 0.00007 0.00005 0.00003 0.00004 109 3PY 0.00002 -0.00002 -0.00005 -0.00006 0.00001 110 3PZ -0.00001 -0.00004 0.00000 0.00000 -0.00003 111 15 H 1S -0.00044 0.00153 -0.00082 -0.00089 0.00042 112 2S -0.00072 0.00259 -0.00033 -0.00001 0.00002 113 3PX 0.00007 0.00000 0.00003 0.00005 0.00006 114 3PY -0.00004 -0.00002 0.00000 0.00000 -0.00003 115 3PZ -0.00003 0.00001 -0.00005 -0.00007 0.00001 116 16 N 1S 0.00152 0.00058 -0.00383 -0.00479 -0.00237 117 2S -0.00283 -0.00071 0.00862 0.01077 0.00534 118 2PX 0.00304 -0.00068 -0.01219 -0.01488 -0.00981 119 2PY 0.01394 -0.00119 0.00221 -0.00935 0.00085 120 2PZ 0.00184 0.01382 -0.00939 -0.00211 -0.00252 121 3S -0.00402 -0.00116 0.01092 0.01389 0.00647 122 3PX 0.00131 -0.00093 -0.00697 -0.00853 -0.00611 123 3PY 0.00747 -0.00028 0.00125 -0.00575 0.00068 124 3PZ 0.00153 0.00775 -0.00566 -0.00119 -0.00097 125 4XX -0.00050 -0.00043 -0.00029 -0.00032 0.00022 126 4YY 0.00095 -0.00035 -0.00004 -0.00024 -0.00012 127 4ZZ -0.00032 0.00080 -0.00014 -0.00004 -0.00038 128 4XY 0.00006 -0.00026 0.00020 0.00037 0.00012 129 4XZ -0.00029 -0.00001 0.00039 0.00033 0.00009 130 4YZ -0.00007 -0.00031 0.00013 0.00016 0.00000 131 17 H 1S 0.00008 -0.00048 -0.00048 -0.00055 -0.00022 132 2S -0.00001 -0.00036 -0.00041 -0.00044 -0.00013 133 3PX -0.00008 -0.00006 -0.00006 -0.00005 -0.00004 134 3PY 0.00004 0.00006 0.00002 0.00002 0.00004 135 3PZ 0.00002 0.00002 -0.00003 -0.00003 0.00001 136 18 O 1S -0.00008 -0.00025 -0.00023 -0.00029 -0.00009 137 2S 0.00029 0.00057 0.00043 0.00044 0.00024 138 2PX -0.00220 -0.00214 -0.00227 -0.00222 -0.00139 139 2PY 0.00173 0.00092 -0.00012 -0.00025 0.00070 140 2PZ 0.00025 0.00130 -0.00058 -0.00045 0.00057 141 3S 0.00028 0.00081 0.00178 0.00218 0.00017 142 3PX -0.00153 -0.00143 -0.00201 -0.00213 -0.00105 143 3PY 0.00136 0.00091 0.00010 -0.00002 0.00074 144 3PZ 0.00027 0.00105 -0.00044 -0.00040 0.00058 145 4XX 0.00000 -0.00001 -0.00009 -0.00011 -0.00001 146 4YY 0.00005 0.00002 -0.00006 -0.00008 0.00004 147 4ZZ -0.00004 -0.00006 -0.00004 -0.00004 -0.00002 148 4XY -0.00002 -0.00004 -0.00004 -0.00003 -0.00002 149 4XZ 0.00008 0.00008 0.00009 0.00007 0.00005 150 4YZ -0.00003 0.00002 0.00000 0.00001 0.00000 76 77 78 79 80 76 10 H 1S 0.21420 77 2S 0.14182 0.10460 78 3PX 0.00092 0.00087 0.00011 79 3PY -0.00165 -0.00069 -0.00002 0.00014 80 3PZ 0.00869 0.00473 0.00000 -0.00009 0.00048 81 11 H 1S -0.02274 -0.03670 0.00008 -0.00491 0.00083 82 2S -0.03624 -0.03266 0.00017 -0.00312 -0.00109 83 3PX 0.00015 0.00020 0.00010 -0.00004 -0.00002 84 3PY 0.00171 -0.00053 -0.00002 -0.00021 0.00025 85 3PZ -0.00465 -0.00329 -0.00004 0.00006 -0.00015 86 12 H 1S -0.02156 -0.03658 -0.00420 0.00152 0.00249 87 2S -0.03460 -0.03204 -0.00298 0.00159 0.00018 88 3PX 0.00064 -0.00104 -0.00013 0.00002 0.00023 89 3PY 0.00108 0.00146 0.00006 0.00010 -0.00004 90 3PZ -0.00484 -0.00282 0.00005 0.00003 -0.00025 91 13 C 1S 0.00409 0.00139 -0.00008 0.00000 0.00030 92 2S -0.00831 -0.00491 -0.00018 0.00013 -0.00056 93 2PX 0.01234 0.00830 0.00088 -0.00025 0.00047 94 2PY -0.00704 -0.00042 0.00010 -0.00009 -0.00026 95 2PZ 0.00792 -0.00465 -0.00112 -0.00009 0.00064 96 3S -0.02401 -0.01419 -0.00100 0.00076 -0.00123 97 3PX 0.00272 0.00120 0.00011 -0.00003 0.00028 98 3PY -0.00958 -0.00460 -0.00008 0.00002 -0.00034 99 3PZ 0.00567 0.00090 -0.00062 0.00021 0.00036 100 4XX -0.00046 -0.00130 0.00005 0.00000 0.00008 101 4YY -0.00009 -0.00057 -0.00006 -0.00002 -0.00001 102 4ZZ 0.00121 0.00226 0.00004 0.00001 -0.00001 103 4XY 0.00104 0.00045 0.00008 -0.00002 0.00004 104 4XZ 0.00065 0.00020 0.00012 -0.00002 0.00005 105 4YZ 0.00049 0.00025 -0.00003 -0.00003 0.00001 106 14 H 1S 0.00022 -0.00379 -0.00030 0.00002 -0.00008 107 2S -0.00162 -0.00488 -0.00011 -0.00021 -0.00011 108 3PX 0.00029 0.00030 0.00001 0.00002 0.00001 109 3PY -0.00012 -0.00018 -0.00001 0.00000 -0.00001 110 3PZ 0.00001 -0.00014 -0.00002 0.00000 0.00001 111 15 H 1S -0.00390 0.00691 0.00064 0.00010 -0.00055 112 2S 0.00934 0.01668 0.00066 0.00007 -0.00005 113 3PX -0.00072 -0.00057 0.00000 0.00000 -0.00003 114 3PY -0.00001 0.00004 0.00000 0.00000 0.00000 115 3PZ -0.00048 -0.00005 0.00002 0.00001 -0.00003 116 16 N 1S 0.00733 0.00528 -0.00049 -0.00025 -0.00036 117 2S -0.01907 -0.01239 0.00092 0.00055 0.00032 118 2PX 0.01997 0.02558 -0.00316 -0.00138 -0.00140 119 2PY 0.00323 0.00328 -0.00131 -0.00102 -0.00095 120 2PZ 0.03869 0.05993 -0.00146 -0.00083 -0.00097 121 3S -0.03783 -0.02254 0.00105 0.00098 -0.00051 122 3PX 0.01993 0.01766 -0.00184 -0.00107 -0.00020 123 3PY 0.00744 0.00608 -0.00074 -0.00052 -0.00026 124 3PZ 0.02027 0.03101 -0.00095 -0.00059 -0.00048 125 4XX -0.00247 -0.00324 -0.00015 0.00011 0.00008 126 4YY -0.00314 -0.00227 -0.00001 -0.00015 -0.00019 127 4ZZ 0.00775 0.00660 0.00011 -0.00002 0.00018 128 4XY -0.00153 -0.00182 0.00008 -0.00010 0.00006 129 4XZ 0.00513 0.00181 0.00009 -0.00001 0.00034 130 4YZ 0.00073 -0.00100 0.00007 -0.00011 0.00010 131 17 H 1S 0.00110 -0.00342 -0.00029 0.00002 0.00004 132 2S 0.00056 -0.00245 -0.00027 0.00004 0.00004 133 3PX -0.00021 0.00006 -0.00003 0.00000 0.00000 134 3PY -0.00003 0.00018 0.00001 0.00001 -0.00001 135 3PZ -0.00005 0.00008 0.00001 0.00000 -0.00001 136 18 O 1S -0.00048 -0.00127 -0.00022 0.00002 0.00001 137 2S 0.00041 0.00228 0.00046 -0.00004 -0.00005 138 2PX -0.00689 -0.00292 -0.00094 0.00010 -0.00025 139 2PY 0.00163 -0.00176 0.00007 0.00012 -0.00021 140 2PZ -0.00570 0.00837 0.00043 0.00023 -0.00059 141 3S 0.00529 0.00852 0.00125 -0.00034 0.00009 142 3PX -0.00657 -0.00254 -0.00084 0.00013 -0.00026 143 3PY 0.00187 -0.00061 0.00007 0.00011 -0.00009 144 3PZ -0.00517 0.00501 0.00029 0.00020 -0.00046 145 4XX -0.00040 -0.00025 -0.00003 0.00002 -0.00002 146 4YY -0.00039 -0.00027 -0.00005 0.00003 -0.00002 147 4ZZ -0.00030 -0.00059 -0.00005 0.00001 0.00000 148 4XY 0.00001 -0.00003 -0.00002 0.00000 0.00000 149 4XZ 0.00019 0.00009 0.00005 -0.00001 0.00000 150 4YZ -0.00008 0.00029 0.00001 -0.00001 0.00000 81 82 83 84 85 81 11 H 1S 0.21390 82 2S 0.14006 0.10239 83 3PX 0.00103 0.00094 0.00011 84 3PY 0.00884 0.00472 0.00001 0.00050 85 3PZ -0.00003 0.00019 -0.00002 -0.00002 0.00012 86 12 H 1S -0.02123 -0.03567 -0.00418 0.00226 0.00192 87 2S -0.03458 -0.03218 -0.00302 -0.00006 0.00156 88 3PX 0.00057 -0.00106 -0.00012 0.00022 0.00006 89 3PY -0.00498 -0.00300 0.00004 -0.00024 -0.00003 90 3PZ 0.00017 0.00090 0.00006 -0.00010 0.00009 91 13 C 1S 0.00455 0.00044 -0.00010 0.00031 0.00005 92 2S -0.01007 -0.00318 -0.00009 -0.00064 0.00002 93 2PX 0.01378 0.01156 0.00083 0.00058 -0.00011 94 2PY 0.00643 -0.00882 -0.00136 0.00057 0.00004 95 2PZ -0.00523 0.00202 0.00014 -0.00014 -0.00017 96 3S -0.02458 -0.01071 -0.00089 -0.00135 0.00052 97 3PX 0.00275 0.00008 0.00000 0.00033 0.00002 98 3PY 0.00546 -0.00035 -0.00062 0.00032 0.00024 99 3PZ -0.01034 -0.00474 -0.00020 -0.00032 -0.00005 100 4XX -0.00044 -0.00169 0.00003 0.00009 0.00002 101 4YY 0.00103 0.00236 0.00005 -0.00002 0.00001 102 4ZZ -0.00013 -0.00075 -0.00008 -0.00002 -0.00003 103 4XY 0.00083 0.00079 0.00012 0.00004 0.00000 104 4XZ 0.00116 0.00052 0.00009 0.00005 0.00000 105 4YZ 0.00072 0.00066 -0.00002 0.00002 -0.00002 106 14 H 1S -0.00355 0.01027 0.00085 -0.00053 0.00001 107 2S 0.00946 0.01842 0.00086 -0.00002 0.00007 108 3PX -0.00068 -0.00052 0.00000 -0.00002 0.00000 109 3PY -0.00045 0.00010 0.00002 -0.00003 0.00000 110 3PZ -0.00010 -0.00002 0.00000 0.00000 0.00000 111 15 H 1S -0.00129 -0.00541 -0.00039 -0.00015 0.00001 112 2S -0.00324 -0.00746 -0.00031 -0.00014 -0.00025 113 3PX 0.00032 0.00038 0.00001 0.00000 0.00002 114 3PY -0.00004 -0.00026 -0.00002 0.00001 0.00000 115 3PZ -0.00019 -0.00022 -0.00001 -0.00001 0.00000 116 16 N 1S 0.00731 0.00580 -0.00048 -0.00030 -0.00032 117 2S -0.01906 -0.01346 0.00088 0.00020 0.00061 118 2PX 0.02045 0.02388 -0.00320 -0.00108 -0.00165 119 2PY 0.03630 0.05768 -0.00107 -0.00061 -0.00073 120 2PZ 0.01038 0.01490 -0.00161 -0.00084 -0.00140 121 3S -0.03777 -0.02593 0.00091 -0.00067 0.00087 122 3PX 0.01989 0.01557 -0.00190 0.00001 -0.00111 123 3PY 0.01679 0.02829 -0.00079 -0.00036 -0.00052 124 3PZ 0.01230 0.01378 -0.00082 -0.00015 -0.00072 125 4XX -0.00238 -0.00305 -0.00014 0.00006 0.00013 126 4YY 0.00697 0.00659 0.00009 0.00012 0.00003 127 4ZZ -0.00249 -0.00231 0.00002 -0.00010 -0.00020 128 4XY 0.00562 0.00243 0.00007 0.00031 0.00006 129 4XZ -0.00044 -0.00130 0.00010 0.00014 -0.00007 130 4YZ 0.00298 0.00083 0.00009 0.00018 -0.00004 131 17 H 1S -0.00249 0.00311 0.00015 -0.00014 0.00000 132 2S -0.00264 0.00170 0.00009 -0.00013 0.00001 133 3PX -0.00016 -0.00044 -0.00004 0.00000 0.00000 134 3PY -0.00014 0.00009 0.00002 -0.00002 0.00000 135 3PZ -0.00008 0.00005 0.00001 -0.00002 0.00000 136 18 O 1S -0.00145 0.00111 -0.00008 -0.00002 0.00002 137 2S 0.00210 -0.00279 0.00017 -0.00001 -0.00004 138 2PX -0.00625 -0.00906 -0.00110 -0.00016 0.00004 139 2PY -0.00239 0.01211 0.00084 -0.00050 0.00009 140 2PZ -0.00197 -0.00548 -0.00019 -0.00050 0.00008 141 3S 0.01178 -0.00104 0.00064 0.00035 -0.00024 142 3PX -0.00631 -0.00798 -0.00104 -0.00020 0.00006 143 3PY -0.00245 0.00810 0.00063 -0.00037 0.00007 144 3PZ -0.00166 -0.00382 -0.00018 -0.00034 0.00010 145 4XX -0.00057 -0.00024 -0.00003 -0.00003 0.00001 146 4YY -0.00084 0.00011 0.00000 -0.00005 0.00002 147 4ZZ -0.00042 -0.00004 -0.00004 0.00000 0.00001 148 4XY -0.00025 -0.00010 0.00000 -0.00001 -0.00001 149 4XZ 0.00039 0.00043 0.00004 0.00001 0.00000 150 4YZ 0.00017 -0.00042 -0.00003 0.00001 -0.00001 86 87 88 89 90 86 12 H 1S 0.21334 87 2S 0.13875 0.10019 88 3PX 0.00820 0.00458 0.00040 89 3PY -0.00232 -0.00105 -0.00011 0.00016 90 3PZ -0.00274 -0.00123 -0.00014 0.00003 0.00017 91 13 C 1S -0.00897 -0.00841 -0.00008 -0.00009 -0.00011 92 2S 0.01940 0.02001 0.00026 0.00019 0.00020 93 2PX -0.02915 -0.04492 -0.00002 0.00007 0.00017 94 2PY 0.00960 0.01064 0.00021 -0.00038 0.00002 95 2PZ 0.00821 0.00496 0.00015 0.00011 -0.00033 96 3S 0.05047 0.04419 0.00098 0.00021 0.00024 97 3PX -0.00440 -0.00874 0.00014 -0.00019 -0.00020 98 3PY 0.00993 0.00701 0.00030 -0.00030 0.00012 99 3PZ 0.01292 0.00947 0.00031 0.00013 -0.00034 100 4XX -0.00163 -0.00054 0.00003 0.00001 0.00002 101 4YY 0.00014 -0.00056 -0.00002 -0.00002 0.00000 102 4ZZ 0.00010 -0.00021 -0.00002 0.00000 -0.00003 103 4XY -0.00239 -0.00361 0.00001 0.00004 0.00005 104 4XZ -0.00255 -0.00348 0.00001 0.00003 0.00005 105 4YZ -0.00003 -0.00031 -0.00001 -0.00001 -0.00001 106 14 H 1S 0.00229 0.00005 -0.00005 0.00023 0.00007 107 2S -0.00718 -0.01048 -0.00023 -0.00004 0.00016 108 3PX -0.00016 -0.00031 0.00000 0.00002 0.00000 109 3PY 0.00037 0.00040 0.00000 0.00001 0.00001 110 3PZ 0.00010 0.00009 0.00000 0.00000 -0.00001 111 15 H 1S 0.00361 0.00513 -0.00002 -0.00001 0.00016 112 2S -0.00439 -0.00320 -0.00021 0.00008 -0.00015 113 3PX -0.00017 -0.00044 0.00001 0.00000 0.00002 114 3PY 0.00011 0.00014 0.00000 0.00000 0.00000 115 3PZ 0.00044 0.00057 0.00000 0.00000 0.00001 116 16 N 1S 0.00720 0.00466 -0.00054 -0.00022 -0.00028 117 2S -0.01928 -0.01186 0.00068 0.00053 0.00066 118 2PX 0.04248 0.06574 -0.00246 -0.00156 -0.00193 119 2PY 0.00065 -0.00278 -0.00144 -0.00098 -0.00076 120 2PZ 0.00125 -0.00200 -0.00178 -0.00074 -0.00131 121 3S -0.03273 -0.01261 0.00009 0.00089 0.00111 122 3PX 0.02640 0.03755 -0.00117 -0.00118 -0.00146 123 3PY 0.00639 0.00187 -0.00054 -0.00052 -0.00059 124 3PZ 0.00589 -0.00123 -0.00069 -0.00055 -0.00074 125 4XX 0.00965 0.00624 0.00041 -0.00005 -0.00005 126 4YY -0.00338 -0.00241 -0.00019 -0.00012 0.00008 127 4ZZ -0.00412 -0.00296 -0.00017 0.00011 -0.00010 128 4XY -0.00078 -0.00225 0.00011 -0.00015 0.00004 129 4XZ -0.00069 -0.00268 0.00015 0.00004 -0.00013 130 4YZ -0.00171 -0.00123 0.00003 -0.00002 0.00003 131 17 H 1S 0.00337 0.00432 -0.00004 0.00004 -0.00010 132 2S 0.00371 0.00385 0.00000 0.00001 -0.00011 133 3PX 0.00069 0.00121 0.00000 -0.00002 -0.00003 134 3PY -0.00021 -0.00051 0.00000 0.00002 0.00002 135 3PZ 0.00006 0.00022 -0.00001 0.00001 0.00001 136 18 O 1S 0.00308 0.00316 0.00002 -0.00006 -0.00011 137 2S -0.00481 -0.00582 0.00000 0.00013 0.00026 138 2PX 0.02239 0.04051 -0.00019 -0.00070 -0.00081 139 2PY -0.00402 -0.01006 -0.00016 0.00060 0.00047 140 2PZ 0.00329 0.00657 -0.00020 0.00019 0.00035 141 3S -0.02690 -0.02048 -0.00052 0.00024 0.00054 142 3PX 0.02212 0.03244 0.00002 -0.00054 -0.00062 143 3PY -0.00289 -0.00928 -0.00003 0.00046 0.00034 144 3PZ 0.00430 0.00473 -0.00004 0.00011 0.00025 145 4XX 0.00139 0.00087 0.00004 0.00001 0.00001 146 4YY 0.00091 0.00077 0.00001 0.00001 0.00000 147 4ZZ 0.00077 0.00067 0.00002 -0.00002 -0.00003 148 4XY 0.00024 0.00065 -0.00001 -0.00001 -0.00002 149 4XZ -0.00095 -0.00160 0.00001 0.00002 0.00004 150 4YZ -0.00004 0.00018 0.00000 -0.00002 -0.00001 91 92 93 94 95 91 13 C 1S 2.05146 92 2S -0.06272 0.33222 93 2PX 0.00002 0.00324 0.30922 94 2PY 0.01463 -0.02707 0.01666 0.42463 95 2PZ 0.01517 -0.02050 0.01068 -0.04970 0.41106 96 3S -0.16538 0.27127 -0.01723 -0.05968 -0.07492 97 3PX 0.01589 -0.02353 0.08587 0.02424 0.00208 98 3PY 0.00154 -0.00577 0.01455 0.17100 -0.03821 99 3PZ 0.00945 -0.02116 -0.01313 -0.03476 0.13653 100 4XX -0.01318 -0.00844 0.00237 0.01438 0.01564 101 4YY -0.01375 -0.00795 -0.00353 -0.01947 0.00710 102 4ZZ -0.01364 -0.00836 -0.00057 0.00962 -0.01736 103 4XY -0.00086 0.00256 0.01730 -0.00216 0.00347 104 4XZ -0.00041 0.00172 0.01943 0.00377 0.00077 105 4YZ -0.00004 -0.00005 0.00165 0.00901 0.01288 106 14 H 1S -0.06202 0.12663 -0.01484 -0.27063 0.05656 107 2S -0.01614 0.04334 0.00352 -0.18849 0.04955 108 3PX -0.00038 0.00047 0.00352 0.00069 -0.00082 109 3PY -0.00538 0.01069 -0.00044 -0.00862 0.00174 110 3PZ 0.00124 -0.00210 0.00001 0.00050 0.00614 111 15 H 1S -0.06033 0.11765 -0.00633 0.07476 -0.26765 112 2S -0.01053 0.02655 -0.00202 0.06346 -0.20544 113 3PX -0.00056 0.00090 0.00435 -0.00057 0.00079 114 3PY 0.00155 -0.00278 0.00013 0.00633 0.00128 115 3PZ -0.00533 0.01030 -0.00005 0.00301 -0.00854 116 16 N 1S 0.00525 -0.00945 0.03600 -0.02176 -0.02204 117 2S -0.00788 0.01255 -0.07640 0.04790 0.04727 118 2PX -0.04630 0.09698 -0.21691 0.12443 0.12589 119 2PY 0.01813 -0.03889 0.10203 -0.05241 -0.05082 120 2PZ 0.01923 -0.04142 0.10849 -0.05265 -0.05411 121 3S 0.00962 -0.01628 -0.08882 0.08221 0.08458 122 3PX -0.01446 0.03531 -0.12645 0.07963 0.08328 123 3PY 0.00884 -0.02226 0.05009 -0.02439 -0.05010 124 3PZ 0.00528 -0.01456 0.06553 -0.04778 -0.02302 125 4XX -0.00362 0.00662 -0.00048 0.00536 0.00532 126 4YY 0.00056 -0.00158 0.00252 -0.00942 0.00093 127 4ZZ 0.00050 -0.00161 0.00252 0.00194 -0.00918 128 4XY 0.00354 -0.00695 0.00559 0.00522 -0.00528 129 4XZ 0.00364 -0.00694 0.00597 -0.00529 0.00443 130 4YZ -0.00163 0.00326 -0.00352 -0.00138 -0.00059 131 17 H 1S 0.01100 -0.02653 -0.03631 -0.03257 -0.01115 132 2S 0.00474 -0.00937 -0.03167 -0.04404 0.00117 133 3PX 0.00085 -0.00212 -0.00456 -0.00439 -0.00226 134 3PY -0.00066 0.00113 -0.00247 -0.00103 0.00136 135 3PZ 0.00144 -0.00372 -0.00687 -0.00240 -0.00284 136 18 O 1S 0.00577 -0.00745 -0.02879 -0.01763 -0.01920 137 2S -0.01288 0.01599 0.07091 0.04244 0.05103 138 2PX 0.06622 -0.13838 -0.19237 -0.13561 -0.16434 139 2PY 0.01792 -0.04633 -0.13371 -0.02219 -0.03186 140 2PZ 0.03442 -0.07890 -0.18639 -0.05651 -0.08008 141 3S 0.02012 -0.04197 0.01747 0.03152 0.00607 142 3PX 0.03048 -0.06457 -0.10056 -0.06338 -0.08600 143 3PY 0.00404 -0.01425 -0.06527 -0.02587 0.00024 144 3PZ 0.01803 -0.04253 -0.10840 -0.02384 -0.06645 145 4XX -0.00467 0.00748 0.00126 0.00469 0.00951 146 4YY 0.00032 -0.00171 -0.00502 -0.00975 0.00168 147 4ZZ -0.00294 0.00514 0.01041 0.00371 -0.00242 148 4XY -0.00207 0.00315 0.00015 -0.00858 0.00224 149 4XZ -0.00626 0.01165 0.01154 0.00898 0.00265 150 4YZ -0.00175 0.00339 0.00490 -0.00127 -0.00142 96 97 98 99 100 96 3S 0.28656 97 3PX -0.03856 0.04685 98 3PY -0.00592 0.00843 0.07632 99 3PZ -0.02549 -0.00499 -0.01920 0.05090 100 4XX -0.01624 0.00660 0.00300 0.00331 0.00375 101 4YY -0.00129 -0.00370 -0.00639 0.00393 -0.00122 102 4ZZ -0.00308 -0.00126 0.00404 -0.00490 -0.00100 103 4XY 0.00247 0.00146 0.00090 -0.00005 -0.00052 104 4XZ -0.00041 0.00301 0.00098 -0.00059 -0.00010 105 4YZ -0.00248 -0.00095 0.00326 0.00370 0.00031 106 14 H 1S 0.13128 -0.03176 -0.10362 0.02560 -0.01296 107 2S 0.05522 -0.02057 -0.06784 0.02184 -0.01007 108 3PX 0.00012 0.00104 0.00025 -0.00048 0.00004 109 3PY 0.00919 -0.00130 -0.00342 0.00042 -0.00043 110 3PZ -0.00291 0.00034 -0.00014 0.00205 0.00038 111 15 H 1S 0.13027 -0.01187 0.04126 -0.09399 -0.01244 112 2S 0.04115 -0.00460 0.02961 -0.06841 -0.00886 113 3PX 0.00069 0.00108 0.00005 -0.00003 -0.00001 114 3PY -0.00323 0.00065 0.00238 0.00028 0.00038 115 3PZ 0.00913 -0.00059 0.00161 -0.00346 -0.00038 116 16 N 1S 0.02560 -0.00632 -0.00016 -0.00106 -0.00551 117 2S -0.05836 0.01389 0.00149 0.00306 0.01259 118 2PX 0.05480 -0.03725 0.03397 0.04247 0.00810 119 2PY -0.00764 0.02148 -0.02119 -0.01071 -0.01255 120 2PZ -0.00890 0.02625 -0.00899 -0.02033 -0.01317 121 3S -0.12319 0.04559 0.00110 0.00866 0.02647 122 3PX 0.00285 -0.01347 0.01827 0.02754 0.00796 123 3PY 0.00325 0.00427 -0.01032 -0.01093 -0.00990 124 3PZ 0.01423 0.00445 -0.00716 -0.00788 -0.01172 125 4XX 0.00729 -0.00187 0.00276 0.00185 0.00002 126 4YY -0.00034 -0.00015 -0.00355 0.00076 -0.00057 127 4ZZ -0.00028 0.00032 0.00131 -0.00318 -0.00045 128 4XY -0.00713 0.00242 0.00252 -0.00241 0.00015 129 4XZ -0.00763 0.00199 -0.00250 0.00167 0.00014 130 4YZ 0.00309 -0.00183 -0.00121 -0.00077 0.00014 131 17 H 1S -0.03523 -0.01559 -0.00609 -0.01311 0.00329 132 2S -0.00251 -0.00895 -0.01093 -0.00052 -0.00033 133 3PX -0.00094 0.00116 -0.00281 0.00032 0.00020 134 3PY 0.00539 -0.00234 0.00053 0.00189 -0.00124 135 3PZ -0.00358 -0.00429 -0.00134 -0.00089 -0.00040 136 18 O 1S 0.03174 0.00536 0.00713 0.00191 -0.00428 137 2S -0.08115 -0.01169 -0.01449 -0.00603 0.01084 138 2PX -0.12851 0.00760 -0.07602 -0.04537 0.01310 139 2PY 0.02821 -0.10972 0.02991 -0.00416 -0.02413 140 2PZ -0.02013 -0.10426 -0.04113 0.00605 -0.02396 141 3S -0.13064 -0.03655 -0.03114 -0.01345 0.00732 142 3PX -0.06688 0.01797 -0.04129 -0.02381 0.01073 143 3PY 0.03658 -0.07014 0.01587 0.00577 -0.01782 144 3PZ -0.00598 -0.06722 -0.02004 -0.00280 -0.01633 145 4XX 0.00610 -0.00132 0.00192 0.00311 -0.00019 146 4YY 0.00128 -0.00222 -0.00315 0.00150 -0.00066 147 4ZZ 0.00313 0.00760 0.00289 -0.00241 0.00135 148 4XY 0.00036 0.00115 -0.00476 0.00057 0.00054 149 4XZ 0.00941 0.00139 0.00490 -0.00048 -0.00023 150 4YZ 0.00100 0.00317 -0.00219 -0.00045 0.00045 101 102 103 104 105 101 4YY 0.00243 102 4ZZ -0.00049 0.00230 103 4XY 0.00047 -0.00029 0.00196 104 4XZ -0.00056 0.00049 0.00102 0.00218 105 4YZ 0.00005 -0.00013 0.00037 0.00034 0.00093 106 14 H 1S 0.01309 -0.01036 0.00392 -0.00255 -0.00348 107 2S 0.01314 -0.00748 0.00496 -0.00181 -0.00135 108 3PX -0.00014 0.00006 0.00015 0.00026 -0.00001 109 3PY 0.00017 -0.00048 0.00013 -0.00003 -0.00011 110 3PZ 0.00007 -0.00023 0.00001 -0.00001 0.00019 111 15 H 1S -0.00983 0.01221 -0.00187 0.00184 -0.00628 112 2S -0.00776 0.01342 -0.00252 0.00258 -0.00465 113 3PX 0.00004 -0.00012 0.00031 0.00022 0.00004 114 3PY -0.00025 0.00011 -0.00007 0.00004 0.00017 115 3PZ -0.00051 0.00016 -0.00001 0.00007 -0.00018 116 16 N 1S 0.00183 0.00172 0.00435 0.00427 -0.00132 117 2S -0.00342 -0.00331 -0.00953 -0.00956 0.00314 118 2PX -0.00568 -0.00601 -0.01692 -0.01677 0.00584 119 2PY 0.01292 0.00088 -0.00163 0.00807 0.00092 120 2PZ 0.00175 0.01308 0.00859 -0.00209 0.00009 121 3S -0.00893 -0.00708 -0.01548 -0.01337 0.00274 122 3PX -0.00460 -0.00358 -0.01125 -0.00975 0.00323 123 3PY 0.00693 0.00347 -0.00175 0.00588 0.00057 124 3PZ 0.00418 0.00735 0.00763 -0.00110 0.00112 125 4XX -0.00023 -0.00027 0.00035 0.00031 0.00035 126 4YY 0.00086 -0.00033 0.00012 0.00019 -0.00014 127 4ZZ -0.00034 0.00075 0.00029 0.00006 -0.00026 128 4XY -0.00011 0.00039 0.00023 0.00043 -0.00003 129 4XZ 0.00039 -0.00008 0.00049 0.00037 0.00003 130 4YZ -0.00012 -0.00026 -0.00008 -0.00002 -0.00004 131 17 H 1S 0.00825 -0.00852 0.00567 -0.00850 -0.00070 132 2S 0.00620 -0.00539 0.00188 -0.00650 -0.00114 133 3PX -0.00041 0.00031 -0.00103 -0.00022 -0.00048 134 3PY 0.00035 0.00058 -0.00015 0.00012 0.00020 135 3PZ 0.00050 0.00029 0.00008 -0.00017 0.00008 136 18 O 1S 0.00340 -0.00096 -0.00320 -0.00684 -0.00264 137 2S -0.00765 0.00179 0.00726 0.01532 0.00597 138 2PX -0.00076 -0.00155 -0.01991 -0.01946 -0.01629 139 2PY 0.02575 -0.00035 0.01341 -0.01256 0.00639 140 2PZ 0.00243 0.02649 -0.01335 0.00581 0.00107 141 3S -0.00923 0.01114 0.00201 0.01842 0.00506 142 3PX -0.00392 -0.00139 -0.01362 -0.01070 -0.00986 143 3PY 0.01710 0.00005 0.00989 -0.00584 0.00507 144 3PZ 0.00104 0.01789 -0.00742 0.00481 0.00094 145 4XX -0.00016 -0.00008 0.00021 0.00041 0.00062 146 4YY 0.00096 -0.00029 0.00000 -0.00059 -0.00013 147 4ZZ -0.00044 -0.00133 0.00041 -0.00059 -0.00046 148 4XY -0.00021 -0.00042 -0.00029 0.00002 -0.00033 149 4XZ -0.00035 -0.00025 0.00103 0.00080 0.00054 150 4YZ -0.00103 0.00039 -0.00058 0.00074 -0.00029 106 107 108 109 110 106 14 H 1S 0.22081 107 2S 0.14755 0.11485 108 3PX -0.00057 -0.00051 0.00005 109 3PY 0.00908 0.00499 0.00000 0.00050 110 3PZ -0.00059 -0.00007 -0.00002 -0.00005 0.00011 111 15 H 1S -0.02870 -0.04384 0.00081 0.00136 -0.00451 112 2S -0.05166 -0.04938 0.00072 -0.00109 -0.00313 113 3PX 0.00082 0.00087 0.00004 0.00004 0.00000 114 3PY -0.00480 -0.00309 0.00000 -0.00020 0.00005 115 3PZ 0.00093 -0.00099 0.00004 0.00024 -0.00017 116 16 N 1S 0.01036 0.00934 0.00034 -0.00021 -0.00042 117 2S -0.02479 -0.02043 -0.00054 0.00005 0.00078 118 2PX -0.03278 -0.05106 -0.00259 0.00146 0.00207 119 2PY 0.03775 0.05940 0.00110 -0.00024 -0.00097 120 2PZ 0.01009 0.01397 0.00117 -0.00082 -0.00125 121 3S -0.06708 -0.05772 -0.00044 -0.00127 0.00182 122 3PX -0.03436 -0.04107 -0.00149 0.00009 0.00156 123 3PY 0.01634 0.02810 0.00071 -0.00033 -0.00096 124 3PZ 0.02759 0.02883 0.00053 0.00017 -0.00084 125 4XX -0.00019 -0.00111 0.00000 0.00012 0.00005 126 4YY 0.00623 0.00599 -0.00004 0.00013 0.00001 127 4ZZ -0.00293 -0.00244 0.00007 -0.00013 -0.00014 128 4XY -0.00590 -0.00243 0.00006 -0.00034 -0.00004 129 4XZ 0.00119 0.00233 0.00005 -0.00011 0.00009 130 4YZ 0.00163 -0.00005 -0.00003 0.00013 -0.00005 131 17 H 1S 0.02941 0.04433 -0.00094 0.00025 0.00015 132 2S 0.03521 0.03684 -0.00073 0.00068 0.00005 133 3PX -0.00025 -0.00222 -0.00002 -0.00002 -0.00002 134 3PY 0.00188 0.00141 -0.00004 0.00002 -0.00003 135 3PZ 0.00101 0.00183 -0.00008 -0.00004 -0.00003 136 18 O 1S 0.01222 0.01205 -0.00070 -0.00044 -0.00037 137 2S -0.02905 -0.02740 0.00144 0.00064 0.00101 138 2PX -0.00458 -0.01877 -0.00178 -0.00213 -0.00114 139 2PY 0.06591 0.11137 -0.00280 -0.00055 -0.00087 140 2PZ -0.00403 -0.01573 -0.00128 -0.00178 -0.00155 141 3S -0.05436 -0.05006 0.00121 -0.00111 0.00051 142 3PX -0.01352 -0.02761 -0.00077 -0.00108 -0.00048 143 3PY 0.05674 0.08075 -0.00159 0.00032 -0.00047 144 3PZ -0.00720 -0.01271 -0.00064 -0.00114 -0.00126 145 4XX 0.00087 -0.00011 0.00001 0.00018 0.00009 146 4YY 0.00670 0.00587 -0.00010 0.00013 0.00000 147 4ZZ -0.00104 -0.00083 0.00009 0.00008 -0.00001 148 4XY 0.00488 0.00167 0.00002 0.00027 0.00002 149 4XZ -0.00024 -0.00014 0.00012 0.00020 -0.00002 150 4YZ -0.00112 -0.00385 0.00013 0.00010 -0.00003 111 112 113 114 115 111 15 H 1S 0.22110 112 2S 0.15584 0.12926 113 3PX -0.00045 -0.00070 0.00008 114 3PY -0.00093 -0.00013 -0.00002 0.00012 115 3PZ 0.00910 0.00512 0.00001 -0.00007 0.00050 116 16 N 1S 0.00942 0.00739 0.00047 -0.00038 -0.00026 117 2S -0.02244 -0.01651 -0.00081 0.00076 0.00019 118 2PX -0.03078 -0.04427 -0.00312 0.00204 0.00166 119 2PY 0.00620 0.00634 0.00135 -0.00125 -0.00087 120 2PZ 0.03718 0.05991 0.00147 -0.00098 -0.00046 121 3S -0.05862 -0.03947 -0.00109 0.00180 -0.00094 122 3PX -0.03059 -0.02990 -0.00198 0.00155 0.00022 123 3PY 0.02234 0.02200 0.00048 -0.00076 -0.00008 124 3PZ 0.01832 0.02828 0.00116 -0.00100 -0.00033 125 4XX -0.00040 -0.00221 0.00003 0.00006 0.00013 126 4YY -0.00276 -0.00245 0.00007 -0.00014 -0.00014 127 4ZZ 0.00613 0.00601 -0.00003 0.00001 0.00014 128 4XY 0.00148 0.00242 0.00005 0.00010 -0.00008 129 4XZ -0.00569 -0.00270 0.00008 -0.00002 -0.00034 130 4YZ 0.00080 -0.00087 -0.00003 -0.00007 0.00010 131 17 H 1S -0.02789 -0.03742 0.00019 -0.00054 -0.00064 132 2S -0.02169 -0.02800 0.00006 -0.00066 -0.00063 133 3PX 0.00077 0.00194 -0.00012 -0.00003 -0.00005 134 3PY 0.00092 0.00116 -0.00003 -0.00003 -0.00004 135 3PZ 0.00072 0.00153 -0.00010 -0.00004 -0.00005 136 18 O 1S 0.00005 -0.00892 -0.00007 -0.00025 -0.00053 137 2S -0.00659 0.01407 0.00029 0.00067 0.00077 138 2PX 0.01929 0.03584 -0.00343 -0.00121 -0.00162 139 2PY -0.00648 -0.02395 -0.00039 -0.00107 -0.00134 140 2PZ 0.07462 0.11984 -0.00412 -0.00076 -0.00121 141 3S 0.01816 0.06145 -0.00124 0.00072 -0.00011 142 3PX 0.01256 0.02077 -0.00196 -0.00042 -0.00051 143 3PY -0.00956 -0.02017 0.00009 -0.00091 -0.00092 144 3PZ 0.06211 0.08688 -0.00249 -0.00046 -0.00015 145 4XX -0.00184 -0.00238 0.00004 0.00005 0.00008 146 4YY -0.00314 -0.00280 -0.00003 -0.00013 -0.00016 147 4ZZ 0.00004 -0.00371 0.00022 0.00003 0.00022 148 4XY -0.00154 -0.00134 -0.00001 -0.00012 0.00002 149 4XZ 0.00316 -0.00027 0.00021 0.00004 0.00035 150 4YZ 0.00303 0.00354 -0.00001 -0.00002 0.00014 116 117 118 119 120 116 16 N 1S 2.06086 117 2S -0.12036 0.40175 118 2PX -0.00394 0.00556 0.53614 119 2PY 0.00158 -0.00159 -0.00426 0.52575 120 2PZ 0.00078 0.00023 -0.00462 0.00000 0.52945 121 3S -0.23816 0.52040 0.04882 -0.02322 -0.01634 122 3PX -0.00549 0.01033 0.32038 -0.00891 -0.01152 123 3PY 0.00366 -0.00654 -0.01221 0.30830 0.00294 124 3PZ 0.00524 -0.00932 -0.02332 0.00613 0.31724 125 4XX -0.01346 -0.00734 0.00124 -0.00853 -0.00966 126 4YY -0.01349 -0.00728 -0.00022 0.01570 -0.00278 127 4ZZ -0.01349 -0.00727 -0.00198 -0.00660 0.01304 128 4XY 0.00002 -0.00001 -0.01012 -0.00081 -0.00025 129 4XZ 0.00005 -0.00014 -0.01223 -0.00020 -0.00252 130 4YZ -0.00003 -0.00003 -0.00067 -0.00358 -0.00752 131 17 H 1S -0.00230 0.00653 0.01491 -0.00444 -0.00076 132 2S -0.00177 0.00446 0.01304 -0.00189 -0.00001 133 3PX -0.00076 0.00147 0.00344 -0.00059 -0.00101 134 3PY 0.00069 -0.00140 -0.00231 0.00097 0.00064 135 3PZ 0.00023 -0.00041 -0.00041 0.00022 0.00015 136 18 O 1S -0.00155 0.00409 0.01107 0.00032 0.00180 137 2S 0.00333 -0.00807 -0.02125 -0.00045 -0.00356 138 2PX -0.02320 0.04925 0.10521 -0.01984 -0.02033 139 2PY 0.01563 -0.02764 -0.04769 0.01681 0.02471 140 2PZ 0.01101 -0.02287 -0.02904 0.01829 0.01461 141 3S 0.00231 -0.00769 -0.05654 -0.00557 -0.01428 142 3PX -0.01546 0.03293 0.09073 -0.01344 -0.01373 143 3PY 0.01351 -0.02523 -0.04779 0.01933 0.02263 144 3PZ 0.00924 -0.01913 -0.02794 0.01730 0.01721 145 4XX -0.00030 0.00044 0.00485 -0.00160 -0.00162 146 4YY 0.00036 -0.00039 -0.00041 0.00213 0.00116 147 4ZZ -0.00067 0.00162 0.00244 -0.00048 0.00104 148 4XY -0.00059 0.00107 0.00209 -0.00053 -0.00079 149 4XZ 0.00069 -0.00159 -0.00337 0.00045 0.00041 150 4YZ -0.00014 0.00001 -0.00028 0.00068 0.00043 121 122 123 124 125 121 3S 0.73083 122 3PX 0.04860 0.19753 123 3PY -0.02808 -0.01192 0.18874 124 3PZ -0.03826 -0.02414 0.00618 0.20150 125 4XX -0.00964 0.00019 -0.00437 -0.00436 0.00136 126 4YY -0.00998 -0.00040 0.00785 -0.00079 -0.00028 127 4ZZ -0.00961 -0.00127 -0.00284 0.00671 -0.00021 128 4XY -0.00030 -0.00510 -0.00024 -0.00021 -0.00006 129 4XZ -0.00062 -0.00611 -0.00035 -0.00075 -0.00003 130 4YZ 0.00033 -0.00022 -0.00165 -0.00377 0.00024 131 17 H 1S 0.01245 0.00464 -0.02162 0.00732 -0.00108 132 2S 0.00405 0.00411 -0.01182 0.00669 -0.00080 133 3PX 0.00461 0.00309 0.00025 -0.00245 -0.00029 134 3PY -0.00626 -0.00234 0.00214 0.00208 0.00018 135 3PZ -0.00256 -0.00055 0.00078 0.00085 -0.00004 136 18 O 1S 0.00061 0.00187 -0.00396 0.00613 -0.00107 137 2S 0.00521 -0.00274 0.00515 -0.01424 0.00215 138 2PX 0.15531 0.08923 -0.02419 -0.05998 -0.01173 139 2PY -0.15172 -0.06487 0.01186 0.07932 0.00334 140 2PZ -0.10625 -0.02018 0.06977 0.01873 -0.00069 141 3S -0.00384 -0.01763 0.02097 -0.02545 0.00012 142 3PX 0.11068 0.07264 -0.01648 -0.04390 -0.00666 143 3PY -0.11610 -0.05413 0.01494 0.05947 0.00299 144 3PZ -0.07813 -0.02004 0.04923 0.01789 -0.00008 145 4XX -0.00170 0.00211 -0.00041 0.00011 0.00052 146 4YY -0.00243 -0.00093 0.00095 0.00191 -0.00010 147 4ZZ 0.00772 0.00175 -0.00373 -0.00092 -0.00015 148 4XY 0.00432 0.00200 -0.00084 -0.00190 -0.00019 149 4XZ -0.00473 -0.00333 0.00001 0.00178 0.00053 150 4YZ 0.00315 0.00103 0.00121 -0.00204 -0.00014 126 127 128 129 130 126 4YY 0.00156 127 4ZZ -0.00047 0.00149 128 4XY 0.00001 0.00005 0.00107 129 4XZ 0.00000 0.00003 0.00021 0.00115 130 4YZ -0.00010 -0.00016 0.00004 0.00006 0.00102 131 17 H 1S 0.00143 0.00025 -0.00116 0.00038 0.00025 132 2S 0.00123 -0.00021 -0.00102 0.00047 0.00021 133 3PX 0.00000 -0.00003 -0.00008 -0.00011 0.00004 134 3PY 0.00001 -0.00004 0.00002 0.00005 -0.00002 135 3PZ 0.00007 0.00006 -0.00002 -0.00001 0.00006 136 18 O 1S 0.00034 0.00007 -0.00023 -0.00009 -0.00021 137 2S -0.00075 -0.00024 0.00036 0.00021 0.00013 138 2PX 0.00187 0.00184 -0.00182 -0.00344 0.00109 139 2PY 0.00218 0.00118 -0.00040 0.00184 0.00031 140 2PZ -0.00002 0.00151 0.00083 -0.00094 0.00077 141 3S -0.00091 0.00096 0.00213 0.00075 0.00156 142 3PX 0.00056 0.00066 -0.00164 -0.00304 0.00022 143 3PY 0.00173 0.00030 -0.00041 0.00178 0.00004 144 3PZ -0.00024 0.00140 0.00090 -0.00084 0.00026 145 4XX -0.00015 -0.00023 -0.00020 -0.00011 -0.00003 146 4YY 0.00027 -0.00011 -0.00016 0.00005 -0.00007 147 4ZZ -0.00004 0.00006 -0.00006 -0.00010 -0.00015 148 4XY 0.00012 -0.00010 -0.00026 -0.00004 0.00005 149 4XZ -0.00014 -0.00002 0.00007 -0.00006 -0.00002 150 4YZ -0.00006 0.00002 0.00003 -0.00010 0.00002 131 132 133 134 135 131 17 H 1S 0.20485 132 2S 0.09071 0.04941 133 3PX -0.00893 -0.00330 0.00096 134 3PY -0.01172 -0.00366 0.00030 0.00135 135 3PZ 0.00861 0.00270 -0.00042 -0.00040 0.00100 136 18 O 1S -0.04159 0.00544 0.00382 0.00709 -0.00648 137 2S 0.09408 -0.01652 -0.00785 -0.01549 0.01357 138 2PX 0.13789 0.06520 0.01077 -0.01668 0.00705 139 2PY 0.22559 0.11905 -0.01839 0.00335 0.01573 140 2PZ -0.18440 -0.09570 0.00915 0.01681 0.00998 141 3S 0.04149 -0.05085 -0.00398 -0.01274 0.01767 142 3PX 0.05133 0.02435 0.00846 -0.00981 0.00149 143 3PY 0.11386 0.06459 -0.01153 0.00489 0.00861 144 3PZ -0.11354 -0.06209 0.00489 0.01043 0.00694 145 4XX -0.00636 -0.00293 -0.00015 0.00058 -0.00026 146 4YY 0.00373 0.00326 -0.00006 0.00019 0.00019 147 4ZZ 0.00845 0.00511 -0.00018 -0.00095 -0.00087 148 4XY 0.00056 -0.00013 0.00035 -0.00050 0.00000 149 4XZ -0.00234 -0.00148 -0.00063 0.00027 -0.00043 150 4YZ -0.01199 -0.00634 0.00083 0.00010 -0.00053 136 137 138 139 140 136 18 O 1S 2.07482 137 2S -0.17546 0.49913 138 2PX -0.01633 0.03532 0.62600 139 2PY 0.01380 -0.03774 -0.12830 0.69614 140 2PZ -0.04166 0.07006 -0.03738 0.03407 0.70614 141 3S -0.23442 0.56140 0.07957 -0.06858 0.29868 142 3PX -0.00434 0.00979 0.37153 -0.15883 -0.04104 143 3PY 0.01606 -0.04255 -0.14292 0.43577 0.04411 144 3PZ -0.03352 0.06193 -0.03749 0.03400 0.45259 145 4XX -0.01585 -0.00068 -0.01864 -0.00024 0.00443 146 4YY -0.01301 -0.00688 0.00295 0.01137 0.00136 147 4ZZ -0.01038 -0.01157 0.00844 -0.00873 -0.04315 148 4XY -0.00306 0.00698 0.01138 -0.01313 -0.00252 149 4XZ 0.00005 -0.00019 -0.02440 0.00310 -0.01124 150 4YZ -0.00149 0.00320 0.00302 -0.02825 0.00779 141 142 143 144 145 141 3S 0.71552 142 3PX 0.02998 0.23306 143 3PY -0.06191 -0.13546 0.28196 144 3PZ 0.20798 -0.03583 0.03588 0.29258 145 4XX -0.00133 -0.01020 0.00187 0.00296 0.00092 146 4YY -0.00755 0.00035 0.00734 0.00047 0.00001 147 4ZZ -0.02521 0.00712 -0.00719 -0.02780 -0.00033 148 4XY 0.00750 0.00789 -0.00896 -0.00201 -0.00021 149 4XZ -0.00597 -0.01392 0.00382 -0.00623 0.00067 150 4YZ 0.00726 0.00491 -0.01713 0.00469 0.00009 146 147 148 149 150 146 4YY 0.00063 147 4ZZ 0.00001 0.00309 148 4XY -0.00006 0.00021 0.00066 149 4XZ -0.00027 0.00051 -0.00038 0.00134 150 4YZ -0.00046 -0.00020 0.00053 -0.00015 0.00131 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05252 2 2S -0.01289 0.31526 3 2PX 0.00000 0.00000 0.44174 4 2PY 0.00000 0.00000 0.00000 0.42831 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.30871 6 3S -0.03263 0.23196 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11618 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10961 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.05403 10 4XX -0.00112 -0.00536 0.00000 0.00000 0.00000 11 4YY -0.00111 -0.00548 0.00000 0.00000 0.00000 12 4ZZ -0.00110 -0.00608 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 -0.00194 0.03163 0.07058 0.01173 0.01877 17 2S -0.00096 0.01427 0.03417 0.00589 0.00869 18 3PX -0.00019 0.00224 0.00069 0.00062 0.00104 19 3PY -0.00003 0.00036 0.00052 0.00054 0.00009 20 3PZ -0.00004 0.00052 0.00118 0.00015 0.00007 21 3 H 1S -0.00192 0.03120 0.06696 0.01865 0.01458 22 2S -0.00104 0.01481 0.03610 0.01002 0.00748 23 3PX -0.00018 0.00206 0.00042 0.00091 0.00080 24 3PY -0.00005 0.00057 0.00083 0.00030 0.00013 25 3PZ -0.00004 0.00044 0.00109 0.00023 0.00013 26 4 H 1S -0.00190 0.03102 0.00032 0.09975 0.00027 27 2S -0.00101 0.01477 0.00014 0.05336 0.00011 28 3PX 0.00000 0.00001 0.00115 0.00002 0.00000 29 3PY -0.00026 0.00305 0.00002 0.00272 0.00006 30 3PZ 0.00000 0.00001 0.00000 0.00015 0.00067 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00005 0.00000 -0.00016 -0.00006 33 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 34 2PY 0.00000 -0.00010 0.00000 -0.00026 -0.00034 35 2PZ 0.00000 -0.00012 0.00000 -0.00023 -0.00012 36 3S 0.00006 -0.00084 0.00000 -0.00313 -0.00062 37 3PX 0.00000 0.00000 -0.00084 0.00000 0.00000 38 3PY 0.00004 -0.00049 -0.00001 -0.00157 -0.00151 39 3PZ 0.00013 -0.00151 -0.00001 -0.00062 -0.00084 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00001 0.00000 -0.00001 -0.00001 42 4ZZ 0.00000 0.00001 0.00000 0.00004 0.00002 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 0.00005 0.00007 46 6 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 47 2S 0.00000 -0.00016 0.00006 -0.00013 -0.00013 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 0.00009 0.00000 0.00020 0.00022 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 0.00008 -0.00008 -0.00017 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 -0.00004 -0.00007 -0.00001 -0.00015 63 2PX 0.00000 -0.00002 -0.00001 -0.00001 -0.00023 64 2PY 0.00000 0.00000 -0.00001 -0.00003 -0.00001 65 2PZ 0.00000 -0.00019 -0.00016 0.00000 -0.00052 66 3S 0.00006 -0.00078 -0.00151 -0.00013 -0.00191 67 3PX 0.00000 0.00011 -0.00002 -0.00010 -0.00112 68 3PY 0.00000 0.00006 -0.00012 -0.00044 0.00000 69 3PZ 0.00018 -0.00214 -0.00067 0.00011 -0.00280 70 4XX 0.00000 0.00000 0.00000 0.00000 -0.00002 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00002 0.00003 0.00000 0.00011 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 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 0.00009 0.00006 0.00000 0.00035 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 -0.00001 -0.00001 82 2S 0.00000 -0.00012 -0.00004 0.00012 -0.00027 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 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 87 2S 0.00000 -0.00015 0.00016 0.00001 -0.00035 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00004 -0.00006 -0.00001 -0.00011 93 2PX 0.00000 -0.00006 -0.00008 0.00000 -0.00026 94 2PY 0.00000 0.00000 -0.00001 -0.00002 0.00000 95 2PZ 0.00000 -0.00013 -0.00013 0.00000 -0.00035 96 3S 0.00006 -0.00062 -0.00145 -0.00014 -0.00129 97 3PX 0.00004 -0.00064 -0.00065 -0.00008 -0.00155 98 3PY -0.00001 0.00009 -0.00008 -0.00045 0.00003 99 3PZ 0.00014 -0.00137 -0.00069 0.00008 -0.00129 100 4XX 0.00000 0.00000 0.00000 0.00000 -0.00002 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00001 0.00002 0.00000 0.00007 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00001 0.00000 0.00004 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 -0.00001 0.00000 -0.00001 -0.00002 107 2S 0.00000 -0.00015 -0.00006 0.00022 -0.00031 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00007 0.00005 0.00000 0.00035 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 -0.00005 -0.00077 117 2S -0.00003 0.00145 0.00004 0.00106 0.01648 118 2PX 0.00000 0.00002 0.00028 0.00001 0.00018 119 2PY -0.00003 0.00095 0.00001 -0.00056 0.00472 120 2PZ -0.00038 0.01422 0.00011 0.00471 0.05989 121 3S 0.00013 -0.00268 0.00020 0.00258 0.03356 122 3PX 0.00000 0.00003 0.00340 0.00002 0.00026 123 3PY -0.00018 0.00167 0.00005 0.00001 0.00535 124 3PZ -0.00214 0.02158 0.00015 0.00572 0.04943 125 4XX 0.00000 -0.00028 0.00000 0.00001 -0.00057 126 4YY 0.00000 -0.00029 0.00000 0.00004 -0.00042 127 4ZZ -0.00013 0.00259 0.00002 0.00072 0.00121 128 4XY 0.00000 0.00000 0.00004 0.00000 0.00000 129 4XZ 0.00000 0.00001 0.00158 0.00000 0.00003 130 4YZ -0.00002 0.00037 0.00000 0.00078 0.00075 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00003 0.00001 -0.00001 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00000 -0.00006 -0.00022 0.00000 0.00002 142 3PX 0.00000 -0.00013 -0.00016 0.00000 -0.00001 143 3PY 0.00000 0.00001 0.00001 0.00000 -0.00001 144 3PZ 0.00000 -0.00007 -0.00027 -0.00001 0.00009 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.29752 7 3PX 0.00000 0.09561 8 3PY 0.00000 0.00000 0.08886 9 3PZ 0.00000 0.00000 0.00000 0.03669 10 4XX -0.00223 0.00000 0.00000 0.00000 0.00136 11 4YY -0.00293 0.00000 0.00000 0.00000 -0.00004 12 4ZZ -0.00757 0.00000 0.00000 0.00000 -0.00015 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 0.04578 0.04609 0.00859 0.01027 0.00179 17 2S 0.02452 0.03495 0.00639 0.00661 0.00193 18 3PX 0.00132 -0.00005 0.00016 0.00020 0.00002 19 3PY 0.00022 0.00012 0.00043 0.00001 -0.00004 20 3PZ 0.00025 0.00026 0.00003 0.00006 -0.00002 21 3 H 1S 0.04384 0.04279 0.01234 0.00621 0.00156 22 2S 0.02434 0.03632 0.01029 0.00510 0.00190 23 3PX 0.00120 -0.00004 0.00022 0.00014 0.00002 24 3PY 0.00034 0.00019 0.00034 0.00000 -0.00005 25 3PZ 0.00020 0.00025 0.00004 0.00009 -0.00002 26 4 H 1S 0.04285 0.00022 0.06205 -0.00043 -0.00118 27 2S 0.02228 0.00015 0.05233 -0.00033 -0.00225 28 3PX 0.00001 0.00072 0.00000 0.00000 0.00000 29 3PY 0.00173 0.00001 0.00016 0.00000 -0.00005 30 3PZ -0.00001 0.00000 0.00004 0.00030 0.00000 31 5 C 1S 0.00006 0.00000 0.00016 0.00002 0.00000 32 2S -0.00086 0.00000 -0.00193 -0.00017 0.00000 33 2PX -0.00001 -0.00077 -0.00001 0.00000 0.00000 34 2PY -0.00115 -0.00001 -0.00166 -0.00145 0.00000 35 2PZ -0.00246 0.00000 -0.00078 -0.00078 0.00000 36 3S -0.00202 0.00002 -0.00675 -0.00036 -0.00004 37 3PX -0.00002 -0.00274 -0.00002 0.00000 0.00000 38 3PY -0.00131 -0.00001 -0.00209 -0.00098 0.00000 39 3PZ -0.00524 -0.00001 -0.00006 -0.00096 -0.00001 40 4XX -0.00003 0.00000 0.00000 -0.00002 0.00000 41 4YY -0.00018 0.00000 -0.00013 -0.00019 0.00000 42 4ZZ 0.00024 0.00000 0.00028 0.00014 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 0.00003 0.00000 0.00008 0.00010 0.00000 46 6 H 1S -0.00031 -0.00020 -0.00016 -0.00011 0.00000 47 2S -0.00138 -0.00007 0.00004 -0.00016 0.00001 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY -0.00001 0.00000 -0.00001 -0.00001 0.00000 50 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 51 7 H 1S 0.00009 0.00000 0.00005 0.00014 0.00000 52 2S 0.00110 0.00000 0.00089 0.00116 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 -0.00039 -0.00022 -0.00030 -0.00010 0.00000 57 2S -0.00150 -0.00006 -0.00002 -0.00039 0.00001 58 3PX -0.00001 0.00000 -0.00001 0.00000 0.00000 59 3PY -0.00001 0.00000 -0.00001 -0.00001 0.00000 60 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 61 9 C 1S 0.00005 0.00008 0.00001 0.00011 0.00000 62 2S -0.00070 -0.00097 -0.00012 -0.00125 0.00000 63 2PX 0.00005 -0.00004 -0.00011 -0.00116 0.00000 64 2PY 0.00009 -0.00010 -0.00044 0.00000 0.00000 65 2PZ -0.00344 -0.00070 0.00004 -0.00294 0.00001 66 3S -0.00128 -0.00390 -0.00044 -0.00260 0.00013 67 3PX 0.00107 0.00017 -0.00024 -0.00094 0.00002 68 3PY 0.00030 -0.00026 -0.00131 0.00006 0.00000 69 3PZ -0.00735 -0.00063 0.00022 -0.00323 0.00019 70 4XX -0.00009 -0.00001 0.00000 -0.00025 0.00000 71 4YY -0.00004 -0.00001 0.00000 -0.00007 0.00000 72 4ZZ 0.00023 0.00014 0.00001 0.00052 0.00000 73 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 74 4XZ -0.00004 0.00000 0.00000 0.00002 0.00000 75 4YZ -0.00001 0.00000 0.00000 -0.00001 0.00000 76 10 H 1S 0.00009 0.00000 0.00000 0.00018 0.00000 77 2S 0.00102 0.00027 -0.00001 0.00189 -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 -0.00035 0.00001 -0.00030 -0.00033 0.00000 82 2S -0.00142 0.00009 0.00004 -0.00078 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY -0.00001 0.00000 0.00000 -0.00001 0.00000 85 3PZ -0.00001 0.00000 0.00001 -0.00001 0.00000 86 12 H 1S -0.00036 -0.00023 -0.00003 -0.00020 0.00000 87 2S -0.00119 0.00075 -0.00004 -0.00073 0.00005 88 3PX -0.00001 -0.00001 0.00000 -0.00001 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00002 0.00000 -0.00001 0.00000 91 13 C 1S 0.00005 0.00008 0.00001 0.00009 0.00000 92 2S -0.00069 -0.00088 -0.00011 -0.00113 0.00000 93 2PX -0.00091 -0.00045 -0.00003 -0.00083 0.00001 94 2PY 0.00013 -0.00011 -0.00028 0.00002 0.00000 95 2PZ -0.00216 -0.00041 -0.00004 -0.00306 0.00002 96 3S -0.00244 -0.00376 -0.00038 -0.00145 0.00013 97 3PX -0.00228 -0.00029 -0.00010 -0.00018 0.00010 98 3PY 0.00039 -0.00021 -0.00102 0.00009 0.00000 99 3PZ -0.00433 -0.00069 0.00012 -0.00219 0.00012 100 4XX 0.00003 0.00001 -0.00001 -0.00038 0.00000 101 4YY -0.00009 -0.00002 0.00000 -0.00009 0.00000 102 4ZZ 0.00015 0.00008 0.00002 0.00059 0.00000 103 4XY 0.00000 0.00000 -0.00001 -0.00001 0.00000 104 4XZ -0.00004 0.00001 -0.00001 -0.00001 0.00000 105 4YZ -0.00001 -0.00001 0.00000 0.00000 0.00000 106 14 H 1S -0.00062 0.00005 -0.00023 -0.00050 0.00000 107 2S -0.00245 0.00031 0.00037 -0.00132 0.00000 108 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 109 3PY -0.00001 0.00000 0.00000 -0.00001 0.00000 110 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 111 15 H 1S 0.00006 -0.00001 0.00000 0.00026 0.00000 112 2S 0.00080 0.00015 0.00000 0.00260 -0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 N 1S 0.00077 0.00000 -0.00002 -0.00010 0.00000 117 2S -0.01178 0.00001 0.00023 0.00135 -0.00018 118 2PX -0.00003 -0.00218 0.00000 0.00013 0.00000 119 2PY 0.00076 0.00001 -0.00260 0.00136 -0.00002 120 2PZ 0.00684 0.00001 0.00132 0.01575 -0.00066 121 3S -0.03876 0.00013 0.00123 -0.00056 -0.00143 122 3PX -0.00014 -0.00111 0.00000 0.00022 0.00000 123 3PY 0.00103 0.00003 -0.00393 0.00111 -0.00013 124 3PZ 0.00008 0.00005 0.00196 0.01180 -0.00272 125 4XX -0.00081 0.00000 0.00005 -0.00073 0.00002 126 4YY -0.00082 0.00000 -0.00023 -0.00023 0.00000 127 4ZZ 0.00372 0.00001 0.00044 0.00087 -0.00002 128 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00101 0.00000 0.00001 0.00000 130 4YZ 0.00020 0.00000 0.00065 0.00011 -0.00002 131 17 H 1S 0.00000 0.00003 0.00001 -0.00004 0.00000 132 2S -0.00007 0.00026 0.00009 -0.00028 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 O 1S 0.00000 0.00001 0.00000 -0.00002 0.00000 137 2S 0.00001 -0.00016 -0.00003 0.00025 0.00000 138 2PX -0.00026 -0.00015 -0.00002 0.00001 0.00000 139 2PY 0.00004 0.00000 0.00000 0.00000 0.00000 140 2PZ -0.00014 -0.00034 -0.00004 0.00025 0.00000 141 3S -0.00013 -0.00118 -0.00015 0.00187 0.00001 142 3PX -0.00188 -0.00027 -0.00005 0.00014 0.00005 143 3PY 0.00029 0.00003 -0.00007 -0.00001 0.00000 144 3PZ -0.00081 -0.00148 -0.00020 0.00074 0.00002 145 4XX -0.00004 -0.00006 0.00000 -0.00001 0.00000 146 4YY -0.00001 -0.00002 0.00000 0.00000 0.00000 147 4ZZ 0.00005 0.00008 0.00001 -0.00005 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00001 0.00002 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00155 12 4ZZ -0.00019 0.00238 13 4XY 0.00000 0.00000 0.00061 14 4XZ 0.00000 0.00000 0.00000 0.00081 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00064 16 2 H 1S -0.00110 -0.00123 0.00119 0.00169 0.00029 17 2S -0.00142 -0.00121 0.00019 0.00031 0.00005 18 3PX -0.00006 -0.00009 0.00001 0.00002 0.00002 19 3PY -0.00001 -0.00002 -0.00002 0.00002 0.00000 20 3PZ -0.00002 0.00000 0.00003 -0.00001 0.00000 21 3 H 1S -0.00102 -0.00126 0.00183 0.00129 0.00034 22 2S -0.00120 -0.00149 0.00033 0.00026 0.00007 23 3PX -0.00007 -0.00007 0.00002 0.00001 0.00002 24 3PY -0.00001 -0.00003 -0.00001 0.00002 0.00000 25 3PZ -0.00002 0.00000 0.00004 -0.00002 0.00000 26 4 H 1S 0.00509 -0.00115 0.00005 0.00000 0.00000 27 2S 0.00433 -0.00221 0.00001 0.00000 0.00001 28 3PX 0.00000 0.00000 -0.00008 0.00001 0.00000 29 3PY 0.00007 -0.00006 0.00000 0.00000 0.00000 30 3PZ 0.00001 0.00000 0.00000 0.00000 -0.00004 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 -0.00001 0.00000 0.00000 0.00001 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00005 -0.00003 0.00000 0.00000 0.00007 35 2PZ 0.00004 -0.00001 0.00000 0.00000 0.00002 36 3S 0.00027 -0.00017 0.00000 0.00000 -0.00002 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00028 -0.00030 0.00000 0.00000 0.00010 39 3PZ 0.00024 -0.00007 0.00000 0.00000 0.00002 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 -0.00001 0.00001 -0.00001 -0.00002 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 -0.00002 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 0.00000 0.00000 0.00000 0.00000 57 2S 0.00001 -0.00001 0.00001 -0.00001 -0.00002 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 0.00000 0.00000 0.00001 0.00000 63 2PX 0.00000 0.00001 0.00000 0.00002 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00002 0.00000 0.00006 0.00001 66 3S -0.00001 -0.00015 0.00001 0.00008 0.00001 67 3PX -0.00001 -0.00004 0.00000 0.00001 0.00001 68 3PY 0.00000 0.00000 0.00000 0.00001 -0.00002 69 3PZ 0.00000 -0.00008 0.00001 0.00014 0.00002 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00001 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 0.00001 0.00000 -0.00001 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 0.00004 -0.00005 0.00001 0.00000 -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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00001 -0.00002 0.00000 -0.00004 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00001 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00003 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00005 0.00000 96 3S 0.00001 -0.00016 0.00001 0.00006 0.00001 97 3PX 0.00000 -0.00013 0.00000 0.00005 0.00001 98 3PY 0.00000 0.00000 0.00001 0.00000 -0.00001 99 3PZ 0.00001 -0.00007 0.00001 0.00012 0.00001 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 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 0.00005 -0.00008 0.00001 -0.00002 -0.00001 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00001 0.00000 -0.00001 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 -0.00010 0.00000 0.00000 -0.00002 117 2S -0.00018 0.00299 0.00000 0.00001 0.00045 118 2PX 0.00000 0.00002 0.00002 0.00112 0.00000 119 2PY 0.00008 0.00089 0.00000 0.00000 0.00043 120 2PZ -0.00063 0.00450 0.00000 0.00004 0.00134 121 3S -0.00117 0.00665 0.00000 0.00002 0.00042 122 3PX 0.00000 0.00002 0.00004 0.00129 0.00000 123 3PY -0.00026 0.00093 0.00000 0.00000 0.00070 124 3PZ -0.00200 0.00455 0.00000 0.00001 0.00048 125 4XX 0.00000 -0.00003 0.00000 0.00000 -0.00002 126 4YY 0.00003 -0.00008 0.00000 0.00000 0.00000 127 4ZZ -0.00009 0.00002 0.00000 0.00000 0.00001 128 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 129 4XZ 0.00000 0.00000 0.00003 -0.00013 0.00000 130 4YZ -0.00001 0.00001 0.00000 0.00000 -0.00003 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00000 0.00000 0.00000 0.00000 0.00000 142 3PX 0.00000 -0.00002 0.00000 -0.00003 0.00000 143 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21183 17 2S 0.08461 0.09211 18 3PX 0.00000 0.00000 0.00042 19 3PY 0.00000 0.00000 0.00000 0.00016 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 21 3 H 1S -0.00039 -0.00484 0.00008 0.00000 0.00000 22 2S -0.00545 -0.01209 0.00014 0.00001 -0.00001 23 3PX 0.00008 0.00016 0.00001 0.00000 0.00000 24 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 26 4 H 1S -0.00039 -0.00488 0.00001 0.00008 0.00000 27 2S -0.00510 -0.01167 -0.00006 0.00024 -0.00002 28 3PX 0.00004 0.00014 0.00000 0.00000 0.00000 29 3PY 0.00003 -0.00002 0.00000 0.00000 0.00000 30 3PZ 0.00001 0.00004 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00012 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 34 2PY -0.00001 -0.00012 0.00000 0.00000 0.00000 35 2PZ -0.00001 -0.00004 0.00000 0.00000 0.00000 36 3S -0.00028 -0.00146 0.00000 0.00000 -0.00001 37 3PX -0.00021 -0.00018 0.00000 0.00001 0.00000 38 3PY -0.00011 -0.00009 0.00000 0.00000 0.00000 39 3PZ -0.00020 -0.00015 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 43 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00019 0.00000 0.00000 0.00000 47 2S 0.00028 0.00269 0.00000 0.00001 0.00001 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 0.00001 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 -0.00002 0.00000 0.00000 0.00000 57 2S -0.00003 -0.00025 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 0.00008 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00010 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00027 0.00000 0.00000 0.00000 66 3S 0.00010 0.00102 0.00000 0.00000 0.00000 67 3PX 0.00008 0.00061 0.00000 0.00000 0.00000 68 3PY 0.00001 0.00005 0.00000 0.00000 0.00000 69 3PZ 0.00008 0.00129 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 -0.00002 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 -0.00017 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 0.00001 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 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00033 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 94 2PY 0.00000 -0.00006 0.00000 0.00000 0.00000 95 2PZ -0.00002 -0.00111 0.00000 0.00000 0.00000 96 3S -0.00032 -0.00101 0.00000 0.00000 -0.00002 97 3PX -0.00011 0.00015 0.00000 0.00000 0.00000 98 3PY -0.00009 -0.00032 0.00000 0.00000 0.00000 99 3PZ -0.00053 -0.00212 0.00000 0.00000 -0.00002 100 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 101 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00012 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 105 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 107 2S -0.00002 -0.00020 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 0.00002 0.00000 0.00000 0.00000 112 2S 0.00000 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 0.00008 0.00000 0.00000 0.00000 117 2S -0.00006 -0.00129 0.00000 0.00000 0.00000 118 2PX -0.00005 -0.00117 0.00000 0.00000 0.00000 119 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PZ -0.00024 -0.00320 0.00000 0.00000 0.00002 121 3S -0.00176 -0.00673 -0.00001 0.00000 0.00000 122 3PX -0.00018 -0.00265 0.00000 0.00000 -0.00003 123 3PY 0.00000 -0.00001 0.00000 -0.00001 0.00000 124 3PZ -0.00374 -0.00836 -0.00006 0.00000 0.00027 125 4XX 0.00000 0.00009 0.00000 0.00000 0.00000 126 4YY 0.00000 -0.00010 0.00000 0.00000 0.00000 127 4ZZ 0.00007 0.00017 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00008 0.00022 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 -0.00006 0.00000 0.00000 0.00000 132 2S 0.00003 -0.00026 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 O 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 137 2S 0.00000 0.00023 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00017 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00120 0.00000 0.00000 0.00000 141 3S -0.00012 0.00304 0.00002 0.00000 0.00002 142 3PX 0.00007 0.00138 0.00002 0.00000 0.00003 143 3PY 0.00000 0.00006 0.00000 0.00000 0.00000 144 3PZ -0.00027 0.00534 0.00006 0.00000 0.00006 145 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 146 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 147 4ZZ 0.00000 -0.00019 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00003 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21407 22 2S 0.09327 0.10370 23 3PX 0.00000 0.00000 0.00036 24 3PY 0.00000 0.00000 0.00000 0.00019 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00018 26 4 H 1S -0.00040 -0.00535 0.00000 0.00009 0.00000 27 2S -0.00549 -0.01330 -0.00006 0.00025 -0.00002 28 3PX 0.00004 0.00014 0.00000 0.00000 0.00000 29 3PY 0.00004 0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00001 0.00003 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00001 -0.00018 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00009 0.00000 0.00000 0.00000 34 2PY -0.00001 -0.00027 0.00000 0.00000 0.00000 35 2PZ -0.00001 -0.00005 0.00000 0.00000 0.00000 36 3S -0.00045 -0.00153 -0.00001 0.00000 -0.00001 37 3PX -0.00027 -0.00013 0.00000 0.00001 0.00000 38 3PY -0.00017 -0.00065 0.00000 0.00000 -0.00001 39 3PZ -0.00010 0.00055 0.00000 0.00001 -0.00001 40 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 43 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 45 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 47 2S -0.00005 -0.00045 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 0.00004 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 0.00033 0.00000 0.00000 0.00000 57 2S 0.00033 0.00270 0.00000 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00012 0.00000 0.00000 0.00000 63 2PX 0.00000 -0.00003 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00002 0.00000 0.00000 0.00000 65 2PZ -0.00001 -0.00012 0.00000 0.00000 0.00000 66 3S -0.00034 -0.00141 0.00000 0.00000 -0.00002 67 3PX 0.00002 -0.00005 0.00000 0.00000 0.00000 68 3PY -0.00014 -0.00029 0.00000 0.00000 0.00000 69 3PZ -0.00041 -0.00028 0.00000 0.00000 -0.00002 70 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 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 0.00001 -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 -0.00002 0.00000 0.00000 0.00000 82 2S -0.00003 -0.00027 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 H 1S 0.00000 0.00025 0.00000 0.00000 0.00000 87 2S 0.00034 0.00246 0.00000 0.00000 0.00001 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00007 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00018 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00018 0.00000 0.00000 0.00000 96 3S 0.00008 0.00091 0.00000 0.00000 0.00000 97 3PX 0.00014 0.00119 0.00000 0.00000 0.00000 98 3PY 0.00001 -0.00001 0.00000 0.00000 0.00000 99 3PZ 0.00005 0.00075 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 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 -0.00005 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00015 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 -0.00111 0.00000 0.00000 0.00000 118 2PX -0.00007 -0.00116 0.00000 0.00000 0.00000 119 2PY 0.00000 -0.00003 0.00000 0.00000 0.00000 120 2PZ -0.00022 -0.00342 0.00000 0.00000 0.00002 121 3S -0.00207 -0.00467 -0.00002 0.00000 0.00003 122 3PX -0.00040 -0.00246 0.00000 0.00000 0.00002 123 3PY 0.00003 0.00001 0.00000 -0.00001 0.00000 124 3PZ -0.00396 -0.01055 -0.00004 -0.00001 0.00022 125 4XX 0.00000 0.00018 0.00000 0.00000 0.00000 126 4YY 0.00000 -0.00012 0.00000 0.00000 0.00000 127 4ZZ 0.00006 0.00007 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ 0.00008 0.00025 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00000 0.00006 0.00000 0.00000 0.00000 142 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 143 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21437 27 2S 0.09348 0.10416 28 3PX 0.00000 0.00000 0.00014 29 3PY 0.00000 0.00000 0.00000 0.00049 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00009 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00028 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 36 3S 0.00010 0.00114 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00017 0.00147 0.00000 0.00000 0.00000 39 3PZ 0.00002 0.00050 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 -0.00002 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 0.00001 0.00000 0.00000 0.00000 47 2S 0.00000 0.00003 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 -0.00019 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 0.00001 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 -0.00001 -0.00017 0.00000 0.00000 0.00000 63 2PX -0.00001 -0.00010 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00012 0.00000 0.00000 0.00000 65 2PZ -0.00002 -0.00026 0.00000 0.00000 0.00000 66 3S -0.00042 -0.00122 0.00000 -0.00001 -0.00001 67 3PX -0.00020 -0.00041 0.00000 0.00000 -0.00001 68 3PY -0.00016 0.00009 0.00001 0.00000 0.00001 69 3PZ -0.00012 0.00018 0.00000 -0.00001 -0.00001 70 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00004 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 77 2S 0.00001 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 0.00032 0.00000 0.00000 0.00000 82 2S 0.00032 0.00261 0.00000 0.00000 0.00002 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 0.00001 0.00000 0.00000 0.00000 86 12 H 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 87 2S -0.00004 -0.00043 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 93 2PX -0.00001 -0.00016 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 95 2PZ -0.00001 -0.00005 0.00000 0.00000 0.00000 96 3S -0.00031 -0.00088 0.00000 0.00000 0.00000 97 3PX -0.00023 -0.00046 0.00000 0.00000 -0.00001 98 3PY -0.00020 -0.00019 0.00000 0.00000 0.00000 99 3PZ -0.00001 0.00035 0.00000 0.00000 0.00000 100 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00004 0.00000 0.00000 0.00000 102 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00033 0.00000 0.00000 0.00000 107 2S 0.00041 0.00292 0.00001 0.00000 0.00002 108 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00001 -0.00003 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 -0.00111 0.00000 0.00000 0.00000 118 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 119 2PY -0.00015 -0.00262 0.00000 0.00000 0.00000 120 2PZ -0.00014 -0.00211 0.00000 0.00000 0.00001 121 3S -0.00232 -0.00615 0.00000 -0.00004 0.00004 122 3PX -0.00002 -0.00002 0.00000 0.00000 0.00000 123 3PY -0.00140 -0.00596 0.00000 0.00001 0.00005 124 3PZ -0.00276 -0.00629 0.00000 -0.00002 0.00014 125 4XX 0.00000 -0.00009 0.00000 0.00000 0.00000 126 4YY 0.00005 0.00057 0.00000 0.00000 0.00000 127 4ZZ -0.00001 -0.00033 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 0.00010 0.00024 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 139 2PY 0.00000 -0.00002 0.00000 0.00000 0.00000 140 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 141 3S 0.00000 -0.00014 0.00000 0.00000 0.00000 142 3PX 0.00000 0.00011 0.00000 0.00000 0.00000 143 3PY 0.00000 -0.00016 0.00000 0.00000 0.00000 144 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 C 1S 2.05241 32 2S -0.01284 0.31470 33 2PX 0.00000 0.00000 0.43855 34 2PY 0.00000 0.00000 0.00000 0.30644 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.43415 36 3S -0.03255 0.23119 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11719 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.05149 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.11184 40 4XX -0.00111 -0.00544 0.00000 0.00000 0.00000 41 4YY -0.00110 -0.00598 0.00000 0.00000 0.00000 42 4ZZ -0.00111 -0.00553 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 -0.00192 0.03129 0.06335 0.01244 0.02511 47 2S -0.00096 0.01409 0.03246 0.00591 0.01293 48 3PX -0.00017 0.00196 0.00030 0.00063 0.00117 49 3PY -0.00003 0.00034 0.00077 0.00019 0.00029 50 3PZ -0.00007 0.00078 0.00118 0.00022 0.00010 51 7 H 1S -0.00188 0.03066 0.00026 0.00456 0.09520 52 2S -0.00097 0.01414 0.00015 0.00240 0.05210 53 3PX 0.00000 0.00001 0.00114 0.00000 0.00001 54 3PY -0.00001 0.00014 0.00000 0.00043 0.00064 55 3PZ -0.00025 0.00290 0.00002 0.00040 0.00216 56 8 H 1S -0.00192 0.03140 0.07272 0.01161 0.01567 57 2S -0.00107 0.01535 0.03790 0.00589 0.00815 58 3PX -0.00019 0.00225 0.00064 0.00068 0.00084 59 3PY -0.00003 0.00035 0.00094 0.00019 0.00018 60 3PZ -0.00004 0.00048 0.00082 0.00012 0.00039 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00005 -0.00007 -0.00013 -0.00002 63 2PX 0.00000 -0.00003 0.00000 -0.00022 -0.00003 64 2PY 0.00000 -0.00018 -0.00015 -0.00042 -0.00003 65 2PZ 0.00000 0.00000 -0.00003 -0.00006 -0.00001 66 3S 0.00006 -0.00083 -0.00148 -0.00151 -0.00048 67 3PX 0.00000 0.00000 -0.00003 -0.00106 -0.00034 68 3PY 0.00018 -0.00216 -0.00043 -0.00240 -0.00003 69 3PZ -0.00001 0.00008 -0.00035 -0.00018 -0.00029 70 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 71 4YY 0.00000 0.00002 0.00003 0.00009 0.00001 72 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00004 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 77 2S 0.00000 -0.00015 -0.00006 -0.00029 0.00013 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 0.00009 0.00007 0.00033 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 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 87 2S 0.00000 -0.00012 0.00008 -0.00029 -0.00001 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00003 -0.00006 -0.00009 -0.00001 93 2PX 0.00000 -0.00005 -0.00006 -0.00025 -0.00001 94 2PY 0.00000 -0.00013 -0.00012 -0.00036 -0.00002 95 2PZ 0.00000 0.00000 -0.00001 -0.00002 -0.00001 96 3S 0.00005 -0.00057 -0.00135 -0.00099 -0.00024 97 3PX 0.00002 -0.00039 -0.00047 -0.00115 -0.00013 98 3PY 0.00015 -0.00160 -0.00067 -0.00163 0.00013 99 3PZ -0.00001 0.00009 -0.00017 -0.00007 -0.00035 100 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 101 4YY 0.00000 0.00001 0.00002 0.00007 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00001 0.00003 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 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 0.00007 0.00004 0.00034 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 -0.00001 -0.00001 112 2S 0.00000 -0.00010 -0.00004 -0.00027 0.00015 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 -0.00008 0.00000 -0.00083 -0.00001 117 2S -0.00003 0.00158 0.00000 0.01760 0.00016 118 2PX 0.00000 0.00000 0.00041 0.00000 0.00000 119 2PY -0.00042 0.01558 0.00000 0.06868 0.00073 120 2PZ 0.00000 0.00016 0.00000 0.00077 -0.00005 121 3S 0.00015 -0.00257 0.00000 0.03458 0.00055 122 3PX 0.00000 0.00000 0.00311 0.00000 0.00000 123 3PY -0.00233 0.02351 0.00000 0.05673 0.00091 124 3PZ -0.00003 0.00031 0.00000 0.00077 0.00147 125 4XX 0.00000 -0.00029 0.00000 -0.00060 0.00001 126 4YY -0.00015 0.00298 0.00000 0.00209 0.00012 127 4ZZ 0.00000 -0.00030 0.00000 -0.00061 0.00002 128 4XY 0.00000 0.00000 0.00165 0.00000 0.00000 129 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 130 4YZ 0.00000 0.00006 0.00000 0.00015 0.00144 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00003 0.00010 0.00002 0.00001 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00000 -0.00002 -0.00007 -0.00003 0.00001 142 3PX 0.00000 -0.00015 -0.00023 0.00002 -0.00001 143 3PY 0.00000 -0.00009 -0.00031 0.00010 -0.00001 144 3PZ 0.00000 0.00000 0.00001 -0.00001 -0.00001 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.29804 37 3PX 0.00000 0.09824 38 3PY 0.00000 0.00000 0.03450 39 3PZ 0.00000 0.00000 0.00000 0.09225 40 4XX -0.00233 0.00000 0.00000 0.00000 0.00136 41 4YY -0.00761 0.00000 0.00000 0.00000 -0.00018 42 4ZZ -0.00266 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.04425 0.04170 0.00590 0.01590 0.00124 47 2S 0.02170 0.03421 0.00340 0.01179 0.00162 48 3PX 0.00113 -0.00004 0.00012 0.00028 0.00002 49 3PY 0.00015 0.00018 0.00015 0.00005 -0.00002 50 3PZ 0.00046 0.00028 0.00003 0.00024 -0.00005 51 7 H 1S 0.04264 0.00023 0.00103 0.06002 -0.00118 52 2S 0.02141 0.00018 0.00106 0.05121 -0.00229 53 3PX 0.00000 0.00073 0.00000 0.00000 0.00000 54 3PY 0.00005 0.00000 0.00020 0.00014 -0.00001 55 3PZ 0.00167 0.00001 0.00005 0.00010 -0.00004 56 8 H 1S 0.04415 0.04770 0.00513 0.01041 0.00212 57 2S 0.02475 0.03898 0.00401 0.00836 0.00228 58 3PX 0.00130 -0.00003 0.00011 0.00019 0.00003 59 3PY 0.00016 0.00022 0.00011 0.00004 -0.00001 60 3PZ 0.00028 0.00019 0.00001 0.00040 -0.00004 61 9 C 1S 0.00006 0.00008 0.00007 0.00003 0.00000 62 2S -0.00073 -0.00104 -0.00075 -0.00030 0.00000 63 2PX -0.00002 -0.00005 -0.00087 -0.00031 0.00000 64 2PY -0.00352 -0.00061 -0.00236 -0.00001 0.00001 65 2PZ 0.00004 -0.00037 -0.00022 -0.00029 0.00000 66 3S -0.00152 -0.00390 -0.00089 -0.00117 0.00012 67 3PX 0.00077 0.00008 -0.00048 -0.00067 0.00002 68 3PY -0.00749 -0.00030 -0.00257 0.00030 0.00018 69 3PZ 0.00047 -0.00080 0.00002 -0.00113 0.00001 70 4XX -0.00011 -0.00001 -0.00025 -0.00001 0.00000 71 4YY 0.00028 0.00016 0.00047 0.00005 0.00000 72 4ZZ -0.00006 -0.00002 -0.00008 0.00000 0.00000 73 4XY -0.00003 0.00000 0.00005 0.00000 0.00000 74 4XZ -0.00001 0.00000 -0.00003 0.00000 0.00000 75 4YZ -0.00002 -0.00001 0.00001 0.00000 0.00000 76 10 H 1S -0.00037 0.00006 -0.00021 -0.00037 0.00000 77 2S -0.00140 0.00019 -0.00062 0.00009 -0.00001 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY -0.00001 0.00000 -0.00001 0.00002 0.00000 80 3PZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 81 11 H 1S 0.00010 0.00001 0.00018 0.00000 0.00000 82 2S 0.00112 0.00029 0.00180 0.00007 -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 H 1S -0.00035 -0.00035 -0.00024 0.00002 0.00000 87 2S -0.00139 0.00036 -0.00111 0.00001 0.00005 88 3PX -0.00001 -0.00001 -0.00001 0.00000 0.00000 89 3PY -0.00001 0.00001 -0.00001 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00004 0.00008 0.00005 0.00002 0.00000 92 2S -0.00038 -0.00097 -0.00046 -0.00022 0.00000 93 2PX -0.00090 -0.00030 -0.00115 -0.00011 0.00000 94 2PY -0.00238 -0.00046 -0.00277 -0.00025 0.00001 95 2PZ 0.00027 -0.00012 0.00003 -0.00032 0.00000 96 3S -0.00147 -0.00348 0.00078 -0.00051 0.00013 97 3PX -0.00137 -0.00005 0.00103 0.00003 0.00007 98 3PY -0.00484 -0.00031 -0.00212 0.00019 0.00015 99 3PZ 0.00061 -0.00033 0.00020 -0.00125 0.00000 100 4XX 0.00001 -0.00001 -0.00050 -0.00006 0.00000 101 4YY 0.00019 0.00015 0.00059 0.00008 0.00000 102 4ZZ -0.00011 -0.00003 -0.00004 0.00001 0.00000 103 4XY -0.00006 0.00000 -0.00006 -0.00002 0.00000 104 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 105 4YZ -0.00001 0.00000 0.00002 -0.00001 0.00000 106 14 H 1S 0.00007 0.00000 0.00026 0.00001 0.00000 107 2S 0.00089 0.00025 0.00253 0.00012 -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 -0.00055 -0.00008 -0.00028 -0.00031 0.00000 112 2S -0.00279 -0.00008 -0.00103 0.00010 0.00000 113 3PX -0.00001 0.00000 -0.00001 0.00000 0.00000 114 3PY 0.00000 0.00000 -0.00001 0.00001 0.00000 115 3PZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 116 16 N 1S 0.00078 0.00000 0.00004 -0.00002 0.00000 117 2S -0.01191 0.00000 0.00005 0.00018 -0.00018 118 2PX 0.00000 -0.00219 0.00000 0.00000 0.00000 119 2PY 0.00878 0.00000 0.01879 0.00011 -0.00069 120 2PZ 0.00017 0.00000 0.00014 -0.00255 0.00000 121 3S -0.04070 0.00000 -0.00793 0.00105 -0.00137 122 3PX 0.00000 -0.00229 0.00001 0.00000 0.00000 123 3PY 0.00282 0.00000 0.01510 0.00015 -0.00289 124 3PZ 0.00023 0.00000 -0.00028 -0.00520 -0.00001 125 4XX -0.00080 0.00000 -0.00054 0.00002 0.00002 126 4YY 0.00419 0.00000 0.00137 0.00005 -0.00004 127 4ZZ -0.00101 0.00000 -0.00065 -0.00005 0.00000 128 4XY 0.00000 0.00105 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00004 0.00000 0.00002 0.00092 -0.00001 131 17 H 1S 0.00012 -0.00002 0.00008 0.00002 0.00000 132 2S 0.00082 0.00043 0.00028 0.00007 0.00000 133 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S -0.00007 -0.00011 -0.00002 0.00000 0.00000 138 2PX -0.00014 0.00003 0.00047 -0.00006 0.00000 139 2PY -0.00008 -0.00002 0.00036 -0.00005 0.00000 140 2PZ 0.00004 0.00000 -0.00002 -0.00006 0.00000 141 3S -0.00118 -0.00042 -0.00020 0.00004 0.00000 142 3PX -0.00095 0.00042 0.00271 -0.00028 0.00003 143 3PY -0.00051 -0.00006 0.00136 -0.00025 0.00002 144 3PZ 0.00025 0.00001 -0.00012 -0.00043 0.00000 145 4XX -0.00002 -0.00004 0.00001 -0.00001 0.00000 146 4YY 0.00002 0.00002 0.00003 0.00000 0.00000 147 4ZZ 0.00003 -0.00001 -0.00003 0.00000 0.00000 148 4XY -0.00001 0.00003 0.00001 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 41 42 43 44 45 41 4YY 0.00261 42 4ZZ -0.00023 0.00148 43 4XY 0.00000 0.00000 0.00069 44 4XZ 0.00000 0.00000 0.00000 0.00074 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00056 46 6 H 1S -0.00127 -0.00091 0.00102 0.00224 0.00040 47 2S -0.00161 -0.00084 0.00021 0.00040 0.00007 48 3PX -0.00007 -0.00007 0.00001 0.00002 0.00002 49 3PY -0.00001 -0.00003 -0.00002 0.00004 0.00000 50 3PZ -0.00003 0.00000 0.00002 0.00000 0.00000 51 7 H 1S -0.00124 0.00467 0.00000 0.00004 0.00055 52 2S -0.00207 0.00417 0.00000 0.00001 0.00012 53 3PX 0.00000 0.00000 0.00001 -0.00008 0.00000 54 3PY -0.00001 0.00001 0.00000 0.00000 -0.00003 55 3PZ -0.00008 0.00005 0.00000 0.00000 0.00001 56 8 H 1S -0.00126 -0.00111 0.00111 0.00164 0.00024 57 2S -0.00165 -0.00136 0.00022 0.00029 0.00005 58 3PX -0.00008 -0.00006 0.00001 0.00002 0.00002 59 3PY -0.00001 -0.00002 -0.00002 0.00003 0.00000 60 3PZ -0.00002 -0.00001 0.00002 -0.00002 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00001 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00002 0.00000 0.00001 64 2PY 0.00000 0.00000 0.00005 0.00001 0.00002 65 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 66 3S -0.00017 0.00002 0.00006 0.00002 0.00002 67 3PX -0.00007 0.00000 0.00002 0.00000 0.00002 68 3PY -0.00011 0.00004 0.00011 0.00002 0.00004 69 3PZ -0.00002 0.00000 0.00002 0.00000 -0.00002 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00004 0.00005 0.00000 0.00001 -0.00003 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 0.00000 -0.00001 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00002 -0.00001 -0.00004 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00001 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00003 0.00000 0.00001 94 2PY 0.00000 0.00000 0.00005 0.00000 0.00001 95 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 96 3S -0.00014 0.00000 0.00006 0.00001 0.00001 97 3PX -0.00013 -0.00001 0.00003 0.00000 0.00002 98 3PY -0.00008 0.00003 0.00012 0.00002 0.00002 99 3PZ -0.00001 0.00000 0.00002 0.00000 -0.00001 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 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 0.00000 -0.00001 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 -0.00004 0.00004 -0.00001 0.00001 -0.00002 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 N 1S -0.00012 0.00000 0.00000 0.00000 0.00000 117 2S 0.00339 -0.00018 0.00000 0.00000 0.00007 118 2PX 0.00000 0.00000 0.00122 -0.00001 0.00000 119 2PY 0.00589 -0.00069 0.00000 0.00000 0.00023 120 2PZ 0.00015 0.00003 0.00000 0.00000 0.00107 121 3S 0.00709 -0.00133 0.00000 0.00000 0.00006 122 3PX 0.00000 0.00000 0.00139 0.00000 0.00000 123 3PY 0.00568 -0.00279 0.00000 0.00000 0.00008 124 3PZ 0.00016 -0.00005 0.00000 0.00000 0.00131 125 4XX -0.00005 0.00000 0.00000 0.00000 -0.00001 126 4YY 0.00002 -0.00006 0.00000 0.00000 0.00000 127 4ZZ -0.00006 0.00003 0.00000 0.00000 0.00000 128 4XY 0.00000 0.00000 -0.00011 0.00001 0.00000 129 4XZ 0.00000 0.00000 0.00001 0.00001 0.00000 130 4YZ 0.00000 -0.00001 0.00000 0.00000 -0.00007 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 142 3PX -0.00001 0.00000 -0.00002 0.00000 0.00000 143 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.21323 47 2S 0.08974 0.10483 48 3PX 0.00000 0.00000 0.00036 49 3PY 0.00000 0.00000 0.00000 0.00017 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 51 7 H 1S -0.00041 -0.00524 0.00000 0.00000 0.00008 52 2S -0.00558 -0.01313 -0.00006 -0.00001 0.00023 53 3PX 0.00003 0.00012 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 55 3PZ 0.00005 0.00002 0.00000 0.00000 0.00000 56 8 H 1S -0.00038 -0.00527 0.00009 0.00000 0.00000 57 2S -0.00500 -0.01176 0.00018 0.00000 -0.00001 58 3PX 0.00009 0.00016 0.00001 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 61 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00009 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00026 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00004 0.00000 0.00000 0.00000 66 3S 0.00010 0.00112 0.00000 0.00000 0.00000 67 3PX 0.00008 0.00076 0.00000 0.00000 0.00000 68 3PY 0.00006 0.00123 0.00000 0.00000 0.00000 69 3PZ 0.00003 0.00020 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00002 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 0.00001 0.00000 0.00000 0.00000 77 2S 0.00000 0.00002 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 0.00000 -0.00018 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 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 94 2PY -0.00001 -0.00063 0.00000 0.00000 0.00000 95 2PZ 0.00000 -0.00013 0.00000 0.00000 0.00000 96 3S -0.00026 -0.00027 0.00000 -0.00001 0.00000 97 3PX -0.00008 0.00028 0.00000 0.00000 0.00000 98 3PY -0.00047 -0.00140 0.00000 -0.00002 0.00000 99 3PZ -0.00018 -0.00041 0.00000 0.00000 0.00000 100 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00007 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 103 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 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 0.00021 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 -0.00002 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 0.00010 0.00000 0.00000 0.00000 117 2S -0.00006 -0.00158 0.00000 0.00000 0.00000 118 2PX -0.00005 -0.00151 0.00000 0.00000 0.00000 119 2PY -0.00023 -0.00299 0.00000 0.00002 0.00000 120 2PZ -0.00001 -0.00016 0.00000 0.00000 0.00000 121 3S -0.00169 -0.00944 -0.00001 -0.00001 -0.00001 122 3PX -0.00027 -0.00406 0.00000 -0.00003 0.00000 123 3PY -0.00386 -0.00747 -0.00004 0.00027 -0.00002 124 3PZ -0.00014 0.00013 0.00000 0.00001 0.00000 125 4XX 0.00000 0.00017 0.00000 0.00000 0.00000 126 4YY 0.00005 0.00002 0.00000 0.00000 0.00000 127 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 128 4XY 0.00007 0.00021 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 130 4YZ 0.00002 0.00006 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 132 2S 0.00006 0.00019 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00003 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00003 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 136 18 O 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 137 2S 0.00000 0.00001 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00050 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00081 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 141 3S 0.00000 0.00136 0.00000 0.00001 0.00000 142 3PX -0.00004 0.00310 0.00001 0.00003 0.00000 143 3PY -0.00026 0.00423 0.00003 0.00004 0.00000 144 3PZ -0.00001 0.00064 0.00000 0.00001 0.00000 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00003 0.00000 0.00000 0.00000 147 4ZZ 0.00000 -0.00011 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00005 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.21445 52 2S 0.09531 0.10892 53 3PX 0.00000 0.00000 0.00014 54 3PY 0.00000 0.00000 0.00000 0.00013 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00046 56 8 H 1S -0.00039 -0.00548 0.00005 0.00000 0.00004 57 2S -0.00505 -0.01283 0.00016 0.00001 0.00001 58 3PX 0.00001 -0.00006 0.00000 0.00000 0.00000 59 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 60 3PZ 0.00008 0.00025 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 -0.00011 0.00000 0.00000 0.00000 64 2PY -0.00001 -0.00017 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00006 0.00000 0.00000 0.00000 66 3S -0.00038 -0.00129 -0.00001 -0.00001 0.00000 67 3PX -0.00022 -0.00046 0.00000 -0.00001 0.00000 68 3PY -0.00025 -0.00007 0.00000 -0.00001 0.00000 69 3PZ -0.00008 0.00005 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 77 2S 0.00031 0.00259 0.00000 0.00001 0.00000 78 3PX 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 82 2S 0.00001 -0.00001 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 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 87 2S -0.00003 -0.00029 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00013 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00013 0.00000 0.00000 0.00000 94 2PY -0.00001 -0.00009 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00008 0.00000 0.00000 0.00000 96 3S -0.00029 -0.00102 0.00000 -0.00001 0.00000 97 3PX -0.00017 -0.00054 0.00000 -0.00001 0.00000 98 3PY -0.00004 0.00044 0.00000 -0.00001 0.00000 99 3PZ -0.00011 -0.00003 0.00000 0.00000 0.00000 100 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 101 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00004 0.00000 0.00000 0.00000 103 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 -0.00004 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 0.00034 0.00000 0.00000 0.00000 112 2S 0.00035 0.00289 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 -0.00100 0.00000 0.00000 0.00000 118 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PY -0.00018 -0.00297 0.00000 0.00002 0.00000 120 2PZ -0.00011 -0.00198 0.00000 0.00000 0.00000 121 3S -0.00228 -0.00513 0.00000 0.00005 -0.00004 122 3PX -0.00001 -0.00002 0.00000 0.00000 0.00000 123 3PY -0.00340 -0.00867 0.00000 0.00020 -0.00004 124 3PZ -0.00099 -0.00444 0.00000 0.00003 0.00000 125 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 126 4YY 0.00002 -0.00022 0.00000 0.00000 0.00000 127 4ZZ 0.00002 0.00041 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 0.00010 0.00029 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 132 2S 0.00002 -0.00004 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00001 0.00000 0.00000 0.00000 138 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 139 2PY 0.00000 -0.00002 0.00000 0.00000 0.00000 140 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 141 3S 0.00000 0.00001 0.00000 0.00000 0.00000 142 3PX 0.00000 -0.00015 0.00000 0.00000 0.00000 143 3PY 0.00000 -0.00017 0.00000 0.00000 0.00000 144 3PZ 0.00000 -0.00012 0.00000 0.00000 0.00000 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.21327 57 2S 0.09061 0.09847 58 3PX 0.00000 0.00000 0.00038 59 3PY 0.00000 0.00000 0.00000 0.00016 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00018 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 0.00000 -0.00004 0.00000 0.00000 0.00000 64 2PY -0.00001 -0.00011 0.00000 0.00000 0.00000 65 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 66 3S -0.00036 -0.00120 0.00000 -0.00001 -0.00001 67 3PX 0.00001 -0.00006 0.00000 0.00000 0.00000 68 3PY -0.00028 0.00016 0.00000 -0.00001 0.00000 69 3PZ -0.00023 -0.00033 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 71 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 76 10 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 77 2S -0.00003 -0.00032 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 0.00000 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 H 1S 0.00000 0.00028 0.00000 0.00000 0.00000 87 2S 0.00030 0.00235 0.00000 0.00001 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00007 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00016 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00019 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 96 3S 0.00007 0.00091 0.00000 0.00000 0.00000 97 3PX 0.00012 0.00112 0.00000 0.00000 0.00000 98 3PY 0.00005 0.00085 0.00000 0.00000 0.00000 99 3PZ 0.00001 0.00011 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 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 -0.00014 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 -0.00004 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 -0.00124 0.00000 0.00000 0.00000 118 2PX -0.00006 -0.00103 0.00000 0.00000 0.00000 119 2PY -0.00021 -0.00326 0.00000 0.00002 0.00000 120 2PZ -0.00001 -0.00012 0.00000 0.00000 0.00000 121 3S -0.00197 -0.00573 -0.00003 0.00003 -0.00001 122 3PX -0.00049 -0.00213 0.00000 0.00001 0.00000 123 3PY -0.00365 -0.00924 -0.00004 0.00024 -0.00001 124 3PZ 0.00000 -0.00013 0.00000 0.00000 0.00000 125 4XX 0.00000 0.00018 0.00000 0.00000 0.00000 126 4YY 0.00005 0.00001 0.00000 0.00000 0.00000 127 4ZZ 0.00000 -0.00007 0.00000 0.00000 0.00000 128 4XY 0.00008 0.00024 0.00000 0.00000 0.00000 129 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 130 4YZ 0.00001 0.00004 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00000 0.00002 0.00000 0.00000 0.00000 142 3PX 0.00000 0.00008 0.00000 0.00000 0.00000 143 3PY 0.00000 0.00009 0.00000 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 9 C 1S 2.05236 62 2S -0.01283 0.31487 63 2PX 0.00000 0.00000 0.35701 64 2PY 0.00000 0.00000 0.00000 0.41728 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.40556 66 3S -0.03245 0.23068 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.07496 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.10463 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.09805 70 4XX -0.00111 -0.00566 0.00000 0.00000 0.00000 71 4YY -0.00111 -0.00560 0.00000 0.00000 0.00000 72 4ZZ -0.00110 -0.00568 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 -0.00189 0.03091 0.00039 0.00773 0.09216 77 2S -0.00098 0.01426 0.00023 0.00418 0.04918 78 3PX 0.00000 0.00001 0.00090 0.00000 -0.00004 79 3PY -0.00002 0.00024 0.00001 0.00071 0.00034 80 3PZ -0.00024 0.00281 0.00000 0.00048 0.00244 81 11 H 1S -0.00190 0.03099 0.00021 0.09921 0.00089 82 2S -0.00099 0.01451 0.00013 0.05223 0.00050 83 3PX 0.00000 0.00001 0.00090 -0.00003 0.00000 84 3PY -0.00026 0.00303 0.00000 0.00293 0.00004 85 3PZ 0.00000 0.00003 0.00000 0.00000 0.00101 86 12 H 1S -0.00192 0.03139 0.06968 0.01279 0.01770 87 2S -0.00108 0.01525 0.03630 0.00675 0.00932 88 3PX -0.00018 0.00213 0.00126 0.00061 0.00083 89 3PY -0.00004 0.00040 0.00042 0.00050 0.00017 90 3PZ -0.00005 0.00055 0.00058 0.00018 0.00031 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00005 -0.00024 0.00000 0.00000 93 2PX 0.00000 -0.00016 -0.00065 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 -0.00003 0.00000 95 2PZ 0.00000 0.00000 0.00001 0.00000 -0.00003 96 3S 0.00008 -0.00128 -0.00488 0.00000 0.00009 97 3PX 0.00014 -0.00126 -0.00136 0.00000 -0.00003 98 3PY 0.00000 0.00000 0.00001 -0.00035 0.00000 99 3PZ 0.00000 -0.00001 0.00018 0.00000 -0.00027 100 4XX 0.00000 0.00002 0.00011 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 105 4YZ 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 -0.00003 0.00016 0.00010 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 -0.00002 0.00000 0.00000 112 2S 0.00000 -0.00015 -0.00009 0.00000 0.00014 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 N 1S 0.00000 -0.00008 -0.00051 -0.00013 -0.00020 117 2S -0.00003 0.00151 0.01079 0.00268 0.00417 118 2PX -0.00026 0.00955 0.02214 0.00837 0.01282 119 2PY -0.00007 0.00247 0.00798 -0.00033 0.00310 120 2PZ -0.00010 0.00382 0.01238 0.00313 0.00111 121 3S 0.00012 -0.00236 0.02164 0.00537 0.00850 122 3PX -0.00139 0.01399 0.01173 0.00993 0.01526 123 3PY -0.00039 0.00399 0.00934 -0.00204 0.00357 124 3PZ -0.00058 0.00574 0.01393 0.00361 -0.00262 125 4XX -0.00004 0.00094 -0.00099 0.00087 0.00131 126 4YY 0.00000 -0.00023 -0.00005 -0.00007 0.00000 127 4ZZ 0.00000 -0.00011 0.00029 0.00013 -0.00027 128 4XY -0.00004 0.00062 0.00057 0.00007 0.00053 129 4XZ -0.00006 0.00097 0.00089 0.00054 -0.00007 130 4YZ -0.00002 0.00026 0.00056 0.00002 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00000 0.00000 0.00002 0.00000 0.00000 142 3PX 0.00000 0.00001 0.00007 0.00000 0.00000 143 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.29105 67 3PX 0.00000 0.05471 68 3PY 0.00000 0.00000 0.08410 69 3PZ 0.00000 0.00000 0.00000 0.07655 70 4XX -0.00554 0.00000 0.00000 0.00000 0.00157 71 4YY -0.00329 0.00000 0.00000 0.00000 -0.00011 72 4ZZ -0.00380 0.00000 0.00000 0.00000 -0.00005 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 0.04315 0.00053 0.00562 0.05564 -0.00113 77 2S 0.02297 0.00045 0.00466 0.04676 -0.00221 78 3PX 0.00001 0.00047 0.00000 -0.00001 0.00000 79 3PY 0.00015 0.00000 0.00050 0.00006 -0.00001 80 3PZ 0.00156 0.00000 0.00012 0.00010 -0.00004 81 11 H 1S 0.04351 0.00031 0.06108 0.00083 -0.00112 82 2S 0.02375 0.00026 0.05037 0.00070 -0.00220 83 3PX 0.00001 0.00047 -0.00001 0.00000 0.00000 84 3PY 0.00170 0.00000 0.00017 0.00001 -0.00005 85 3PZ 0.00002 0.00000 0.00000 0.00059 0.00000 86 12 H 1S 0.04397 0.04043 0.00919 0.01260 0.00137 87 2S 0.02474 0.03359 0.00744 0.01030 0.00188 88 3PX 0.00114 -0.00006 0.00014 0.00019 0.00002 89 3PY 0.00025 0.00007 0.00041 0.00005 -0.00004 90 3PZ 0.00034 0.00009 0.00005 0.00030 -0.00005 91 13 C 1S 0.00008 0.00023 0.00000 0.00000 0.00000 92 2S -0.00131 -0.00298 0.00000 0.00004 0.00002 93 2PX -0.00197 -0.00290 0.00000 -0.00001 0.00014 94 2PY 0.00000 0.00001 -0.00051 0.00000 0.00000 95 2PZ -0.00002 0.00014 0.00000 -0.00028 0.00000 96 3S -0.00384 -0.00933 0.00002 0.00029 0.00017 97 3PX -0.00238 -0.00028 0.00000 0.00002 0.00028 98 3PY 0.00000 0.00001 -0.00098 0.00000 0.00000 99 3PZ -0.00005 0.00029 0.00000 -0.00047 -0.00001 100 4XX -0.00005 0.00008 0.00000 0.00000 0.00001 101 4YY 0.00002 0.00001 0.00000 0.00000 0.00000 102 4ZZ 0.00003 0.00005 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 104 4XZ 0.00001 0.00002 0.00000 -0.00003 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S -0.00025 -0.00015 -0.00040 -0.00003 0.00000 107 2S -0.00024 0.00087 -0.00039 -0.00005 -0.00009 108 3PX 0.00000 -0.00001 0.00001 0.00000 0.00000 109 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S -0.00024 0.00003 -0.00006 -0.00020 0.00000 112 2S -0.00032 0.00127 -0.00013 0.00010 -0.00008 113 3PX 0.00000 -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 0.00000 0.00000 116 16 N 1S 0.00091 -0.00002 0.00000 -0.00001 -0.00003 117 2S -0.01332 0.00047 0.00004 0.00024 0.00105 118 2PX 0.00636 0.00386 0.00307 0.00444 -0.00018 119 2PY 0.00137 0.00240 -0.00242 0.00092 0.00092 120 2PZ 0.00218 0.00372 0.00097 -0.00222 0.00142 121 3S -0.04704 -0.00121 -0.00047 0.00004 0.00306 122 3PX 0.00542 -0.00155 0.00461 0.00656 -0.00016 123 3PY 0.00098 0.00306 -0.00413 0.00120 0.00116 124 3PZ 0.00108 0.00461 0.00110 -0.00463 0.00192 125 4XX 0.00163 -0.00085 0.00073 0.00106 0.00007 126 4YY -0.00029 0.00027 -0.00048 0.00015 -0.00007 127 4ZZ 0.00010 0.00072 0.00021 -0.00067 -0.00008 128 4XY 0.00034 0.00005 0.00022 0.00012 -0.00003 129 4XZ 0.00052 0.00007 0.00013 0.00008 -0.00004 130 4YZ 0.00014 0.00013 0.00008 0.00001 0.00001 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S -0.00002 -0.00006 0.00002 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00003 0.00007 0.00001 0.00001 0.00000 139 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 140 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 141 3S 0.00002 0.00039 -0.00004 0.00000 0.00000 142 3PX 0.00044 0.00105 0.00008 0.00009 0.00000 143 3PY -0.00002 -0.00007 0.00007 -0.00001 0.00000 144 3PZ -0.00002 -0.00011 0.00000 0.00003 0.00000 145 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00157 72 4ZZ -0.00011 0.00144 73 4XY 0.00000 0.00000 0.00085 74 4XZ 0.00000 0.00000 0.00000 0.00115 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00058 76 10 H 1S -0.00115 0.00398 0.00001 0.00006 0.00104 77 2S -0.00182 0.00377 0.00000 0.00001 0.00019 78 3PX 0.00000 0.00000 0.00002 -0.00007 0.00000 79 3PY -0.00001 -0.00002 0.00000 0.00000 -0.00003 80 3PZ -0.00007 0.00005 0.00000 0.00000 0.00003 81 11 H 1S 0.00491 -0.00116 0.00004 0.00000 0.00013 82 2S 0.00428 -0.00217 0.00001 0.00000 0.00002 83 3PX 0.00000 0.00000 -0.00006 0.00001 0.00000 84 3PY 0.00006 -0.00006 0.00000 0.00000 0.00001 85 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 86 12 H 1S -0.00108 -0.00098 0.00126 0.00174 0.00035 87 2S -0.00152 -0.00122 0.00023 0.00031 0.00006 88 3PX -0.00006 -0.00006 0.00003 0.00003 0.00003 89 3PY -0.00001 -0.00002 -0.00002 0.00002 0.00000 90 3PZ -0.00002 0.00000 0.00002 -0.00002 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00001 -0.00001 0.00000 -0.00002 0.00000 97 3PX -0.00001 -0.00004 0.00000 -0.00001 0.00000 98 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 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 0.00007 -0.00001 -0.00001 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 -0.00002 0.00007 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 0.00000 -0.00003 -0.00005 -0.00001 117 2S -0.00015 -0.00005 0.00075 0.00116 0.00029 118 2PX -0.00023 0.00006 0.00120 0.00181 0.00081 119 2PY 0.00000 0.00006 0.00000 0.00077 0.00000 120 2PZ -0.00009 -0.00018 0.00077 0.00008 0.00005 121 3S -0.00077 -0.00023 0.00072 0.00114 0.00027 122 3PX -0.00041 0.00030 0.00029 0.00044 0.00041 123 3PY -0.00061 0.00005 0.00009 0.00038 0.00003 124 3PZ -0.00030 -0.00087 0.00038 -0.00005 -0.00002 125 4XX -0.00006 -0.00007 -0.00004 -0.00005 0.00003 126 4YY 0.00003 -0.00002 0.00000 -0.00003 0.00000 127 4ZZ -0.00002 0.00002 -0.00002 0.00000 -0.00001 128 4XY 0.00000 -0.00003 0.00000 0.00005 0.00000 129 4XZ -0.00003 0.00000 0.00006 0.00002 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00000 0.00000 0.00000 0.00000 0.00000 142 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 143 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 10 H 1S 0.21420 77 2S 0.09336 0.10460 78 3PX 0.00000 0.00000 0.00011 79 3PY 0.00000 0.00000 0.00000 0.00014 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 81 11 H 1S -0.00041 -0.00540 0.00000 0.00008 0.00001 82 2S -0.00533 -0.01301 0.00000 0.00024 -0.00007 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00003 -0.00004 0.00000 0.00000 0.00000 85 3PZ 0.00006 0.00021 0.00000 0.00000 0.00000 86 12 H 1S -0.00039 -0.00542 0.00005 0.00000 0.00004 87 2S -0.00513 -0.01281 0.00016 0.00001 0.00001 88 3PX 0.00001 -0.00006 0.00000 0.00000 0.00000 89 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 90 3PZ 0.00008 0.00024 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 93 2PX -0.00001 -0.00030 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00008 0.00000 0.00000 0.00000 96 3S -0.00046 -0.00162 -0.00002 0.00000 -0.00001 97 3PX -0.00016 -0.00025 0.00000 0.00000 -0.00001 98 3PY -0.00006 -0.00011 0.00000 0.00000 0.00000 99 3PZ -0.00016 -0.00009 0.00002 0.00000 0.00000 100 4XX 0.00000 -0.00005 0.00000 0.00000 0.00000 101 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00005 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 107 2S -0.00001 -0.00035 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 0.00031 0.00000 0.00000 0.00000 112 2S 0.00042 0.00319 0.00002 0.00000 0.00000 113 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 117 2S -0.00006 -0.00101 0.00000 0.00000 0.00000 118 2PX -0.00007 -0.00101 0.00000 0.00000 0.00000 119 2PY 0.00000 -0.00003 0.00000 0.00000 0.00000 120 2PZ -0.00022 -0.00378 0.00000 0.00000 0.00000 121 3S -0.00201 -0.00504 0.00003 0.00001 -0.00002 122 3PX -0.00158 -0.00333 0.00003 0.00001 0.00001 123 3PY -0.00016 -0.00031 0.00001 -0.00001 0.00000 124 3PZ -0.00256 -0.00931 0.00006 0.00001 0.00004 125 4XX -0.00001 -0.00028 0.00000 0.00000 0.00000 126 4YY -0.00001 -0.00016 0.00000 0.00000 0.00000 127 4ZZ 0.00010 0.00075 0.00000 0.00000 0.00000 128 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 129 4XZ 0.00006 0.00009 0.00000 0.00000 0.00000 130 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00000 0.00003 0.00000 0.00000 0.00000 142 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 143 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 11 H 1S 0.21390 82 2S 0.09220 0.10239 83 3PX 0.00000 0.00000 0.00011 84 3PY 0.00000 0.00000 0.00000 0.00050 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 86 12 H 1S -0.00039 -0.00529 0.00005 0.00004 0.00001 87 2S -0.00513 -0.01288 0.00016 0.00000 0.00003 88 3PX 0.00001 -0.00006 0.00000 0.00000 0.00000 89 3PY 0.00008 0.00025 0.00000 0.00000 0.00000 90 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 -0.00011 0.00000 0.00000 0.00000 93 2PX -0.00002 -0.00046 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00016 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00051 -0.00130 -0.00002 -0.00001 0.00000 97 3PX -0.00017 -0.00002 0.00000 -0.00001 0.00000 98 3PY -0.00015 0.00003 0.00002 0.00000 0.00000 99 3PZ 0.00001 0.00002 0.00000 0.00000 0.00000 100 4XX 0.00000 -0.00007 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00006 0.00000 0.00000 0.00000 102 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00048 0.00000 0.00000 0.00000 107 2S 0.00045 0.00363 0.00003 0.00000 0.00000 108 3PX 0.00000 0.00002 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 -0.00006 0.00000 0.00000 0.00000 112 2S -0.00004 -0.00062 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 -0.00110 0.00000 0.00000 0.00000 118 2PX -0.00007 -0.00096 0.00000 0.00000 0.00000 119 2PY -0.00020 -0.00343 0.00000 0.00000 0.00000 120 2PZ -0.00002 -0.00034 0.00000 0.00000 0.00000 121 3S -0.00202 -0.00582 0.00002 -0.00003 0.00001 122 3PX -0.00161 -0.00299 0.00003 0.00000 0.00003 123 3PY -0.00200 -0.00801 0.00005 0.00002 0.00002 124 3PZ -0.00056 -0.00150 0.00002 0.00001 -0.00001 125 4XX -0.00001 -0.00027 0.00000 0.00000 0.00000 126 4YY 0.00008 0.00072 0.00000 0.00000 0.00000 127 4ZZ -0.00001 -0.00018 0.00000 0.00000 0.00000 128 4XY 0.00006 0.00011 0.00000 0.00000 0.00000 129 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 130 4YZ 0.00002 0.00002 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00000 0.00000 0.00000 0.00000 0.00000 142 3PX 0.00000 0.00007 0.00000 0.00000 0.00000 143 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 144 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 12 H 1S 0.21334 87 2S 0.09134 0.10019 88 3PX 0.00000 0.00000 0.00040 89 3PY 0.00000 0.00000 0.00000 0.00016 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 91 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00031 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00011 0.00138 0.00000 0.00000 0.00000 97 3PX 0.00004 0.00070 0.00000 0.00000 0.00000 98 3PY 0.00001 0.00006 0.00000 0.00000 0.00000 99 3PZ 0.00001 0.00007 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 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 -0.00024 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 -0.00001 -0.00007 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 0.00005 0.00000 0.00000 0.00000 117 2S -0.00006 -0.00098 0.00000 0.00000 0.00000 118 2PX -0.00029 -0.00492 0.00002 0.00000 0.00000 119 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 120 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 121 3S -0.00177 -0.00284 0.00000 0.00000 0.00001 122 3PX -0.00396 -0.01332 0.00014 0.00002 0.00003 123 3PY -0.00010 -0.00007 0.00001 -0.00001 0.00000 124 3PZ -0.00012 0.00006 0.00001 0.00000 -0.00002 125 4XX 0.00016 0.00082 0.00001 0.00000 0.00000 126 4YY -0.00001 -0.00017 0.00000 0.00000 0.00000 127 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 128 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 129 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 142 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 143 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 13 C 1S 2.05146 92 2S -0.01374 0.33222 93 2PX 0.00000 0.00000 0.30922 94 2PY 0.00000 0.00000 0.00000 0.42463 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.41106 96 3S -0.03047 0.22034 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.04892 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.09743 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.07779 100 4XX -0.00104 -0.00599 0.00000 0.00000 0.00000 101 4YY -0.00109 -0.00564 0.00000 0.00000 0.00000 102 4ZZ -0.00108 -0.00594 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S -0.00201 0.03443 0.00038 0.09824 0.00292 107 2S -0.00148 0.02058 -0.00007 0.04946 0.00185 108 3PX 0.00000 0.00001 0.00052 -0.00002 0.00000 109 3PY -0.00024 0.00308 0.00002 0.00301 0.00012 110 3PZ -0.00001 0.00009 0.00000 0.00004 0.00086 111 15 H 1S -0.00194 0.03190 0.00007 0.00589 0.09583 112 2S -0.00097 0.01259 0.00002 0.00362 0.05328 113 3PX 0.00000 0.00001 0.00065 0.00000 -0.00001 114 3PY -0.00001 0.00017 0.00000 0.00080 0.00014 115 3PZ -0.00023 0.00292 0.00000 0.00032 0.00288 116 16 N 1S 0.00000 -0.00005 -0.00039 -0.00011 -0.00011 117 2S -0.00002 0.00097 0.00868 0.00244 0.00249 118 2PX -0.00021 0.00954 0.02570 0.00872 0.00913 119 2PY -0.00004 0.00171 0.00715 -0.00035 0.00165 120 2PZ -0.00004 0.00189 0.00787 0.00171 -0.00024 121 3S 0.00036 -0.00396 0.01725 0.00715 0.00762 122 3PX -0.00118 0.01376 0.01959 0.01163 0.01258 123 3PY -0.00032 0.00389 0.00731 -0.00258 0.00339 124 3PZ -0.00020 0.00263 0.00990 0.00323 -0.00232 125 4XX -0.00004 0.00110 0.00008 0.00065 0.00067 126 4YY 0.00000 -0.00011 -0.00027 -0.00005 0.00005 127 4ZZ 0.00000 -0.00012 -0.00028 0.00010 -0.00006 128 4XY -0.00003 0.00064 0.00067 0.00007 0.00039 129 4XZ -0.00003 0.00066 0.00074 0.00039 0.00004 130 4YZ -0.00001 0.00014 0.00026 0.00001 0.00000 131 17 H 1S 0.00000 -0.00046 -0.00101 -0.00068 -0.00003 132 2S 0.00010 -0.00143 -0.00368 -0.00385 0.00001 133 3PX 0.00000 0.00003 0.00011 0.00010 0.00001 134 3PY 0.00000 -0.00001 0.00005 0.00001 0.00000 135 3PZ 0.00000 0.00001 0.00002 0.00000 -0.00001 136 18 O 1S 0.00000 -0.00007 -0.00053 -0.00015 -0.00021 137 2S -0.00003 0.00166 0.01017 0.00271 0.00441 138 2PX -0.00035 0.01518 0.02218 0.01001 0.01643 139 2PY -0.00004 0.00226 0.00987 -0.00040 0.00142 140 2PZ -0.00011 0.00521 0.01864 0.00251 0.00076 141 3S 0.00092 -0.01207 0.00403 0.00323 0.00084 142 3PX -0.00283 0.02611 0.01318 0.00972 0.01786 143 3PY -0.00017 0.00256 0.01000 -0.00377 -0.00002 144 3PZ -0.00101 0.01036 0.02252 0.00220 -0.00589 145 4XX -0.00014 0.00175 0.00024 0.00072 0.00197 146 4YY 0.00000 -0.00020 -0.00077 0.00002 0.00015 147 4ZZ -0.00003 0.00071 0.00201 0.00032 -0.00005 148 4XY -0.00005 0.00036 0.00002 0.00047 0.00025 149 4XZ -0.00019 0.00181 0.00193 0.00099 0.00004 150 4YZ -0.00002 0.00023 0.00054 0.00004 -0.00001 96 97 98 99 100 96 3S 0.28656 97 3PX 0.00000 0.04685 98 3PY 0.00000 0.00000 0.07632 99 3PZ 0.00000 0.00000 0.00000 0.05090 100 4XX -0.01023 0.00000 0.00000 0.00000 0.00375 101 4YY -0.00081 0.00000 0.00000 0.00000 -0.00041 102 4ZZ -0.00194 0.00000 0.00000 0.00000 -0.00033 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.04935 0.00114 0.05268 0.00185 -0.00153 107 2S 0.03883 0.00084 0.03907 0.00179 -0.00353 108 3PX 0.00000 0.00021 0.00000 0.00000 0.00000 109 3PY 0.00157 0.00002 0.00015 0.00001 -0.00005 110 3PZ 0.00007 0.00000 0.00000 0.00041 -0.00001 111 15 H 1S 0.04891 0.00018 0.00456 0.04722 -0.00145 112 2S 0.02891 0.00008 0.00371 0.03895 -0.00310 113 3PX 0.00000 0.00022 0.00000 0.00000 0.00000 114 3PY 0.00012 0.00000 0.00046 0.00001 -0.00001 115 3PZ 0.00154 0.00000 0.00009 0.00013 -0.00005 116 16 N 1S 0.00091 0.00044 -0.00001 -0.00003 -0.00004 117 2S -0.01264 -0.00494 0.00024 0.00051 0.00155 118 2PX 0.00715 0.00341 0.00335 0.00434 0.00107 119 2PY 0.00045 0.00212 -0.00179 0.00049 0.00112 120 2PZ 0.00054 0.00268 0.00041 -0.00166 0.00121 121 3S -0.05432 -0.02268 0.00025 0.00200 0.00645 122 3PX 0.00126 0.00084 0.00410 0.00639 0.00229 123 3PY -0.00065 0.00096 -0.00348 0.00114 0.00194 124 3PZ -0.00293 0.00103 0.00074 -0.00260 0.00238 125 4XX 0.00188 0.00055 0.00053 0.00037 0.00000 126 4YY -0.00007 0.00005 -0.00033 0.00012 -0.00007 127 4ZZ -0.00006 -0.00011 0.00020 -0.00031 -0.00006 128 4XY 0.00038 0.00009 0.00019 0.00010 -0.00002 129 4XZ 0.00042 0.00007 0.00010 0.00012 -0.00002 130 4YZ 0.00008 0.00007 0.00004 0.00003 0.00002 131 17 H 1S -0.00375 -0.00322 -0.00094 -0.00025 0.00008 132 2S -0.00082 -0.00345 -0.00317 -0.00002 -0.00005 133 3PX 0.00006 -0.00009 0.00028 0.00000 0.00000 134 3PY -0.00026 0.00023 -0.00001 -0.00002 0.00003 135 3PZ 0.00002 0.00005 0.00001 -0.00005 0.00000 136 18 O 1S 0.00125 0.00035 0.00021 0.00008 -0.00007 137 2S -0.01890 -0.00395 -0.00218 -0.00123 0.00170 138 2PX 0.01375 -0.00025 0.00536 0.00433 -0.00166 139 2PY -0.00134 0.00773 0.00281 0.00018 0.00235 140 2PZ 0.00130 0.00995 0.00174 0.00041 0.00316 141 3S -0.06228 -0.01831 -0.00693 -0.00406 0.00209 142 3PX 0.02648 0.00086 0.00763 0.00597 -0.00284 143 3PY -0.00644 0.01297 0.00606 -0.00064 0.00364 144 3PZ 0.00143 0.01684 0.00223 -0.00088 0.00452 145 4XX 0.00188 -0.00038 0.00037 0.00082 -0.00003 146 4YY 0.00033 -0.00081 -0.00031 0.00033 -0.00011 147 4ZZ 0.00084 0.00288 0.00049 -0.00034 0.00031 148 4XY 0.00002 0.00001 0.00046 0.00002 0.00008 149 4XZ 0.00061 0.00002 0.00020 0.00003 -0.00005 150 4YZ 0.00003 0.00013 0.00013 0.00001 0.00007 101 102 103 104 105 101 4YY 0.00243 102 4ZZ -0.00016 0.00230 103 4XY 0.00000 0.00000 0.00196 104 4XZ 0.00000 0.00000 0.00000 0.00218 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00093 106 14 H 1S 0.00583 -0.00128 0.00016 0.00001 0.00028 107 2S 0.00564 -0.00263 0.00005 0.00000 0.00003 108 3PX -0.00001 0.00000 -0.00004 0.00001 0.00000 109 3PY 0.00007 -0.00006 0.00001 0.00000 0.00001 110 3PZ -0.00001 -0.00001 0.00000 0.00000 -0.00005 111 15 H 1S -0.00130 0.00534 0.00001 0.00003 0.00077 112 2S -0.00274 0.00573 0.00000 0.00001 0.00014 113 3PX 0.00000 0.00000 0.00002 -0.00006 0.00000 114 3PY -0.00001 -0.00002 0.00000 0.00000 -0.00004 115 3PZ -0.00007 0.00006 0.00000 0.00000 0.00003 116 16 N 1S 0.00000 0.00000 -0.00003 -0.00003 0.00000 117 2S -0.00015 -0.00015 0.00074 0.00077 0.00011 118 2PX -0.00038 -0.00041 0.00174 0.00178 0.00035 119 2PY 0.00000 -0.00003 0.00000 0.00048 0.00000 120 2PZ -0.00005 -0.00001 0.00051 -0.00001 0.00000 121 3S -0.00157 -0.00125 0.00103 0.00092 0.00008 122 3PX -0.00145 -0.00114 0.00068 0.00061 0.00018 123 3PY -0.00051 -0.00049 0.00013 0.00032 0.00002 124 3PZ -0.00061 -0.00057 0.00042 0.00008 0.00004 125 4XX -0.00003 -0.00003 -0.00005 -0.00005 0.00004 126 4YY 0.00002 -0.00001 0.00000 -0.00002 0.00000 127 4ZZ -0.00001 0.00002 -0.00002 0.00000 0.00000 128 4XY 0.00000 -0.00003 0.00000 0.00005 0.00000 129 4XZ -0.00003 0.00000 0.00006 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00013 -0.00004 0.00015 -0.00003 0.00000 132 2S 0.00079 -0.00055 0.00012 -0.00005 -0.00001 133 3PX 0.00001 0.00000 0.00003 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 O 1S 0.00001 -0.00001 -0.00004 -0.00012 -0.00002 137 2S -0.00041 0.00013 0.00072 0.00207 0.00036 138 2PX 0.00005 0.00016 0.00213 0.00282 0.00140 139 2PY 0.00025 0.00002 0.00022 0.00108 0.00006 140 2PZ -0.00010 -0.00015 0.00114 -0.00021 -0.00002 141 3S -0.00185 0.00243 0.00016 0.00203 0.00025 142 3PX 0.00127 0.00049 0.00076 0.00081 0.00078 143 3PY -0.00097 -0.00001 0.00110 0.00046 0.00034 144 3PZ -0.00020 -0.00168 0.00059 0.00030 0.00003 145 4XX -0.00003 -0.00002 0.00003 0.00008 0.00010 146 4YY 0.00005 -0.00002 0.00000 -0.00008 0.00000 147 4ZZ -0.00004 -0.00006 0.00006 -0.00001 0.00000 148 4XY 0.00000 -0.00006 0.00002 0.00000 0.00001 149 4XZ -0.00005 -0.00001 0.00016 0.00003 0.00001 150 4YZ 0.00001 0.00000 0.00003 0.00002 0.00000 106 107 108 109 110 106 14 H 1S 0.22081 107 2S 0.09713 0.11485 108 3PX 0.00000 0.00000 0.00005 109 3PY 0.00000 0.00000 0.00000 0.00050 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 111 15 H 1S -0.00050 -0.00638 0.00000 0.00002 0.00006 112 2S -0.00752 -0.01953 0.00000 -0.00008 0.00021 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00007 0.00022 0.00000 0.00000 0.00000 115 3PZ 0.00001 -0.00007 0.00000 0.00000 0.00000 116 16 N 1S 0.00000 0.00011 0.00000 0.00000 0.00000 117 2S -0.00008 -0.00170 0.00000 0.00000 0.00000 118 2PX -0.00014 -0.00227 0.00001 0.00000 0.00000 119 2PY -0.00021 -0.00358 0.00000 0.00000 0.00000 120 2PZ -0.00002 -0.00023 0.00000 0.00000 0.00000 121 3S -0.00368 -0.01313 0.00001 -0.00005 0.00002 122 3PX -0.00308 -0.00863 0.00004 0.00001 0.00003 123 3PY -0.00198 -0.00800 0.00005 0.00002 0.00002 124 3PZ -0.00091 -0.00223 0.00001 0.00000 -0.00002 125 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 126 4YY 0.00007 0.00067 0.00000 0.00000 0.00000 127 4ZZ -0.00001 -0.00018 0.00000 0.00000 0.00000 128 4XY 0.00007 0.00012 0.00000 0.00000 0.00000 129 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 130 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 131 17 H 1S 0.00000 0.00080 0.00000 0.00000 0.00000 132 2S 0.00063 0.00401 -0.00001 0.00001 0.00000 133 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 134 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 O 1S 0.00000 0.00014 0.00000 0.00000 0.00000 137 2S -0.00008 -0.00217 0.00000 0.00000 0.00000 138 2PX 0.00001 0.00069 0.00000 0.00000 0.00000 139 2PY -0.00028 -0.00544 0.00001 0.00000 0.00000 140 2PZ 0.00001 0.00025 0.00000 0.00000 0.00000 141 3S -0.00255 -0.01086 0.00003 -0.00004 0.00001 142 3PX 0.00105 0.00517 0.00002 0.00007 0.00001 143 3PY -0.00586 -0.02018 0.00011 -0.00002 0.00001 144 3PZ 0.00024 0.00103 0.00001 0.00003 -0.00002 145 4XX 0.00001 -0.00001 0.00000 0.00000 0.00000 146 4YY 0.00012 0.00075 0.00000 0.00000 0.00000 147 4ZZ 0.00000 -0.00008 0.00000 0.00000 0.00000 148 4XY 0.00009 0.00009 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ -0.00001 -0.00009 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.22110 112 2S 0.10259 0.12926 113 3PX 0.00000 0.00000 0.00008 114 3PY 0.00000 0.00000 0.00000 0.00012 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00050 116 16 N 1S 0.00000 0.00008 0.00000 0.00000 0.00000 117 2S -0.00007 -0.00134 0.00000 0.00000 0.00000 118 2PX -0.00012 -0.00198 0.00001 0.00000 0.00001 119 2PY -0.00001 -0.00008 0.00000 0.00000 0.00000 120 2PZ -0.00020 -0.00352 0.00000 0.00000 0.00000 121 3S -0.00310 -0.00880 0.00003 0.00001 -0.00004 122 3PX -0.00274 -0.00639 0.00005 0.00002 0.00002 123 3PY -0.00055 -0.00129 0.00001 -0.00002 0.00000 124 3PZ -0.00216 -0.00793 0.00008 0.00002 0.00002 125 4XX 0.00000 -0.00020 0.00000 0.00000 0.00000 126 4YY -0.00001 -0.00018 0.00000 0.00000 0.00000 127 4ZZ 0.00007 0.00065 0.00000 0.00000 0.00000 128 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 129 4XZ 0.00007 0.00014 0.00000 0.00000 0.00000 130 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 131 17 H 1S -0.00007 -0.00255 0.00000 0.00000 0.00000 132 2S -0.00148 -0.00694 0.00000 -0.00002 -0.00002 133 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000 134 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 135 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 136 18 O 1S 0.00000 -0.00009 0.00000 0.00000 0.00000 137 2S -0.00001 0.00099 0.00000 0.00000 0.00000 138 2PX -0.00004 -0.00112 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00017 0.00000 0.00000 0.00000 140 2PZ -0.00025 -0.00574 0.00001 0.00000 0.00000 141 3S 0.00072 0.01224 -0.00003 0.00000 0.00000 142 3PX -0.00079 -0.00344 0.00004 0.00000 0.00003 143 3PY 0.00014 0.00075 0.00000 -0.00002 0.00001 144 3PZ -0.00600 -0.02199 0.00015 0.00001 0.00001 145 4XX -0.00001 -0.00023 0.00000 0.00000 0.00000 146 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 147 4ZZ 0.00000 -0.00045 0.00000 0.00000 0.00000 148 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 149 4XZ 0.00005 -0.00001 0.00000 0.00000 0.00001 150 4YZ 0.00001 0.00004 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 N 1S 2.06086 117 2S -0.02675 0.40175 118 2PX 0.00000 0.00000 0.53614 119 2PY 0.00000 0.00000 0.00000 0.52575 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.52945 121 3S -0.04093 0.40357 0.00000 0.00000 0.00000 122 3PX 0.00000 0.00000 0.16637 0.00000 0.00000 123 3PY 0.00000 0.00000 0.00000 0.16010 0.00000 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.16474 125 4XX -0.00068 -0.00467 0.00000 0.00000 0.00000 126 4YY -0.00068 -0.00463 0.00000 0.00000 0.00000 127 4ZZ -0.00068 -0.00463 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00000 0.00005 0.00018 -0.00001 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 138 2PX 0.00000 -0.00002 -0.00011 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00000 -0.00011 -0.00120 0.00000 -0.00001 142 3PX 0.00007 -0.00165 -0.00601 -0.00004 0.00002 143 3PY 0.00000 -0.00005 -0.00014 0.00017 0.00000 144 3PZ 0.00000 0.00002 0.00005 0.00000 0.00015 145 4XX 0.00000 0.00000 0.00004 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 3S 0.73083 122 3PX 0.00000 0.19753 123 3PY 0.00000 0.00000 0.18874 124 3PZ 0.00000 0.00000 0.00000 0.20150 125 4XX -0.00646 0.00000 0.00000 0.00000 0.00136 126 4YY -0.00669 0.00000 0.00000 0.00000 -0.00009 127 4ZZ -0.00644 0.00000 0.00000 0.00000 -0.00007 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 H 1S 0.00006 0.00008 -0.00008 -0.00002 0.00000 132 2S 0.00023 0.00050 -0.00029 -0.00013 -0.00002 133 3PX -0.00002 -0.00005 0.00000 -0.00001 0.00000 134 3PY 0.00001 0.00001 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 137 2S 0.00010 -0.00018 -0.00001 -0.00002 0.00000 138 2PX -0.00338 -0.00586 -0.00007 0.00011 0.00004 139 2PY -0.00013 -0.00020 0.00012 0.00001 0.00000 140 2PZ 0.00006 0.00004 0.00001 0.00019 0.00000 141 3S -0.00033 -0.00350 -0.00017 -0.00012 0.00000 142 3PX -0.01947 -0.02384 -0.00027 0.00043 0.00079 143 3PY -0.00081 -0.00089 0.00125 0.00002 0.00002 144 3PZ 0.00033 0.00020 0.00002 0.00150 0.00000 145 4XX -0.00010 0.00034 0.00000 0.00000 0.00001 146 4YY -0.00005 -0.00006 0.00000 0.00000 0.00000 147 4ZZ 0.00016 0.00012 0.00001 0.00000 0.00000 148 4XY -0.00001 -0.00001 0.00003 0.00000 0.00000 149 4XZ -0.00001 -0.00001 0.00000 -0.00006 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 4YY 0.00156 127 4ZZ -0.00016 0.00149 128 4XY 0.00000 0.00000 0.00107 129 4XZ 0.00000 0.00000 0.00000 0.00115 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00102 131 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 132 2S 0.00001 0.00000 -0.00001 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 139 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S -0.00001 0.00001 0.00000 0.00000 0.00000 142 3PX -0.00002 -0.00003 -0.00001 0.00001 0.00000 143 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 144 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 145 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 146 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 147 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.20485 132 2S 0.05971 0.04941 133 3PX 0.00000 0.00000 0.00096 134 3PY 0.00000 0.00000 0.00000 0.00135 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00100 136 18 O 1S -0.00140 0.00037 -0.00010 -0.00027 -0.00019 137 2S 0.02282 -0.00623 0.00122 0.00361 0.00242 138 2PX 0.01822 0.00451 0.00027 0.00284 0.00092 139 2PY 0.04469 0.01236 0.00313 -0.00039 0.00307 140 2PZ 0.02794 0.00760 0.00119 0.00328 -0.00011 141 3S 0.01752 -0.03456 0.00048 0.00232 0.00247 142 3PX 0.01399 0.00550 0.00158 0.00128 0.00015 143 3PY 0.04653 0.02188 0.00150 0.00038 0.00129 144 3PZ 0.03548 0.01608 0.00049 0.00156 0.00111 145 4XX -0.00158 -0.00121 -0.00001 -0.00013 -0.00004 146 4YY 0.00132 0.00141 0.00001 -0.00001 0.00005 147 4ZZ 0.00232 0.00213 0.00003 0.00024 0.00004 148 4XY 0.00012 -0.00001 0.00003 0.00005 0.00000 149 4XZ 0.00039 0.00005 0.00004 0.00006 -0.00001 150 4YZ 0.00302 0.00030 0.00018 0.00001 -0.00002 136 137 138 139 140 136 18 O 1S 2.07482 137 2S -0.04100 0.49913 138 2PX 0.00000 0.00000 0.62600 139 2PY 0.00000 0.00000 0.00000 0.69614 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.70614 141 3S -0.03921 0.42870 0.00000 0.00000 0.00000 142 3PX 0.00000 0.00000 0.18633 0.00000 0.00000 143 3PY 0.00000 0.00000 0.00000 0.21855 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.22698 145 4XX -0.00053 -0.00037 0.00000 0.00000 0.00000 146 4YY -0.00044 -0.00377 0.00000 0.00000 0.00000 147 4ZZ -0.00035 -0.00633 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 3S 0.71552 142 3PX 0.00000 0.23306 143 3PY 0.00000 0.00000 0.28196 144 3PZ 0.00000 0.00000 0.00000 0.29258 145 4XX -0.00093 0.00000 0.00000 0.00000 0.00092 146 4YY -0.00527 0.00000 0.00000 0.00000 0.00000 147 4ZZ -0.01762 0.00000 0.00000 0.00000 -0.00011 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 4YY 0.00063 147 4ZZ 0.00000 0.00309 148 4XY 0.00000 0.00000 0.00066 149 4XZ 0.00000 0.00000 0.00000 0.00134 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.69437 3 2PX 0.77111 4 2PY 0.75118 5 2PZ 0.57067 6 3S 0.60790 7 3PX 0.35300 8 3PY 0.33369 9 3PZ 0.12945 10 4XX -0.00828 11 4YY -0.00692 12 4ZZ -0.00249 13 4XY 0.00437 14 4XZ 0.00734 15 4YZ 0.00533 16 2 H 1S 0.52184 17 2S 0.26502 18 3PX 0.00660 19 3PY 0.00269 20 3PZ 0.00292 21 3 H 1S 0.52614 22 2S 0.28512 23 3PX 0.00595 24 3PY 0.00310 25 3PZ 0.00282 26 4 H 1S 0.52653 27 2S 0.28609 28 3PX 0.00235 29 3PY 0.00796 30 3PZ 0.00156 31 5 C 1S 1.99207 32 2S 0.69350 33 2PX 0.76698 34 2PY 0.56745 35 2PZ 0.76023 36 3S 0.60596 37 3PX 0.36040 38 3PY 0.12003 39 3PZ 0.34237 40 4XX -0.00845 41 4YY -0.00109 42 4ZZ -0.00771 43 4XY 0.00632 44 4XZ 0.00549 45 4YZ 0.00512 46 6 H 1S 0.52466 47 2S 0.28120 48 3PX 0.00588 49 3PY 0.00252 50 3PZ 0.00365 51 7 H 1S 0.52682 52 2S 0.29058 53 3PX 0.00232 54 3PY 0.00199 55 3PZ 0.00751 56 8 H 1S 0.52474 57 2S 0.27898 58 3PX 0.00624 59 3PY 0.00253 60 3PZ 0.00309 61 9 C 1S 1.99207 62 2S 0.69367 63 2PX 0.64392 64 2PY 0.73438 65 2PZ 0.71678 66 3S 0.60572 67 3PX 0.20790 68 3PY 0.31385 69 3PZ 0.29166 70 4XX -0.00576 71 4YY -0.00676 72 4ZZ -0.00732 73 4XY 0.00652 74 4XZ 0.00881 75 4YZ 0.00417 76 10 H 1S 0.52618 77 2S 0.28458 78 3PX 0.00175 79 3PY 0.00242 80 3PZ 0.00772 81 11 H 1S 0.52560 82 2S 0.28176 83 3PX 0.00177 84 3PY 0.00809 85 3PZ 0.00206 86 12 H 1S 0.52452 87 2S 0.27955 88 3PX 0.00647 89 3PY 0.00266 90 3PZ 0.00278 91 13 C 1S 1.99218 92 2S 0.70328 93 2PX 0.56213 94 2PY 0.73306 95 2PZ 0.71239 96 3S 0.48662 97 3PX 0.09301 98 3PY 0.27888 99 3PZ 0.22082 100 4XX 0.00598 101 4YY -0.00308 102 4ZZ -0.00246 103 4XY 0.01460 104 4XZ 0.01627 105 4YZ 0.00619 106 14 H 1S 0.53484 107 2S 0.27939 108 3PX 0.00105 109 3PY 0.00818 110 3PZ 0.00184 111 15 H 1S 0.53554 112 2S 0.29267 113 3PX 0.00128 114 3PY 0.00206 115 3PZ 0.00810 116 16 N 1S 1.99181 117 2S 0.78156 118 2PX 0.82649 119 2PY 0.81901 120 2PZ 0.82323 121 3S 0.89039 122 3PX 0.41252 123 3PY 0.41516 124 3PZ 0.42260 125 4XX -0.00364 126 4YY -0.00228 127 4ZZ -0.00282 128 4XY 0.00961 129 4XZ 0.01022 130 4YZ 0.00911 131 17 H 1S 0.48412 132 2S 0.12164 133 3PX 0.01145 134 3PY 0.01620 135 3PZ 0.01216 136 18 O 1S 1.99240 137 2S 0.89613 138 2PX 0.92156 139 2PY 0.99928 140 2PZ 1.01284 141 3S 0.97696 142 3PX 0.50586 143 3PY 0.57599 144 3PZ 0.60470 145 4XX 0.00322 146 4YY -0.00689 147 4ZZ -0.00993 148 4XY 0.00272 149 4XZ 0.00747 150 4YZ 0.00598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938384 0.389108 0.391130 0.389073 -0.046617 -0.002797 2 H 0.389108 0.473926 -0.022298 -0.021537 -0.002999 0.003207 3 H 0.391130 -0.022298 0.505052 -0.024014 -0.003237 -0.000543 4 H 0.389073 -0.021537 -0.024014 0.506226 0.003875 0.000042 5 C -0.046617 -0.002999 -0.003237 0.003875 4.942823 0.386642 6 H -0.002797 0.003207 -0.000543 0.000042 0.386642 0.498294 7 H 0.003935 0.000012 0.000050 -0.000202 0.387531 -0.023886 8 H -0.003375 -0.000305 0.003400 0.000018 0.392146 -0.021881 9 C -0.043568 0.003707 -0.003261 -0.002737 -0.042080 0.004098 10 H 0.003941 -0.000182 -0.000010 0.000044 -0.003073 0.000034 11 H -0.003447 0.000018 -0.000321 0.003279 0.004069 -0.000187 12 H -0.002416 0.000005 0.003074 -0.000519 -0.003457 -0.000053 13 C -0.039814 -0.005830 0.003543 -0.002214 -0.033154 -0.003733 14 H -0.004790 -0.000244 -0.000042 0.003707 0.004593 0.000225 15 H 0.004335 0.000341 -0.000158 -0.000023 -0.005385 0.000185 16 N 0.234248 -0.028648 -0.029299 -0.030295 0.225089 -0.032511 17 H 0.000029 -0.000291 -0.000005 0.000003 0.001965 0.000199 18 O -0.004553 0.011085 0.000072 -0.000236 -0.000076 0.010576 7 8 9 10 11 12 1 C 0.003935 -0.003375 -0.043568 0.003941 -0.003447 -0.002416 2 H 0.000012 -0.000305 0.003707 -0.000182 0.000018 0.000005 3 H 0.000050 0.003400 -0.003261 -0.000010 -0.000321 0.003074 4 H -0.000202 0.000018 -0.002737 0.000044 0.003279 -0.000519 5 C 0.387531 0.392146 -0.042080 -0.003073 0.004069 -0.003457 6 H -0.023886 -0.021881 0.004098 0.000034 -0.000187 -0.000053 7 H 0.514720 -0.023201 -0.003142 0.003250 0.000003 -0.000344 8 H -0.023201 0.493679 -0.002652 -0.000385 0.000011 0.002958 9 C -0.003142 -0.002652 4.920430 0.389125 0.389737 0.391290 10 H 0.003250 -0.000385 0.389125 0.506252 -0.023630 -0.023209 11 H 0.000003 0.000011 0.389737 -0.023630 0.501422 -0.023150 12 H -0.000344 0.002958 0.391290 -0.023209 -0.023150 0.496925 13 C -0.002095 0.003676 -0.035602 -0.003344 -0.002570 0.002800 14 H -0.000034 -0.000144 -0.000476 -0.000401 0.004613 -0.000247 15 H 0.003608 -0.000040 0.000299 0.003958 -0.000727 -0.000069 16 N -0.030448 -0.028495 0.232393 -0.029731 -0.029905 -0.027532 17 H -0.000044 -0.000018 -0.000082 -0.000013 0.000004 0.000003 18 O -0.000481 0.000203 0.002111 0.000027 0.000045 -0.000081 13 14 15 16 17 18 1 C -0.039814 -0.004790 0.004335 0.234248 0.000029 -0.004553 2 H -0.005830 -0.000244 0.000341 -0.028648 -0.000291 0.011085 3 H 0.003543 -0.000042 -0.000158 -0.029299 -0.000005 0.000072 4 H -0.002214 0.003707 -0.000023 -0.030295 0.000003 -0.000236 5 C -0.033154 0.004593 -0.005385 0.225089 0.001965 -0.000076 6 H -0.003733 0.000225 0.000185 -0.032511 0.000199 0.010576 7 H -0.002095 -0.000034 0.003608 -0.030448 -0.000044 -0.000481 8 H 0.003676 -0.000144 -0.000040 -0.028495 -0.000018 0.000203 9 C -0.035602 -0.000476 0.000299 0.232393 -0.000082 0.002111 10 H -0.003344 -0.000401 0.003958 -0.029731 -0.000013 0.000027 11 H -0.002570 0.004613 -0.000727 -0.029905 0.000004 0.000045 12 H 0.002800 -0.000247 -0.000069 -0.027532 0.000003 -0.000081 13 C 4.733985 0.402657 0.386321 0.165931 -0.025475 0.274764 14 H 0.402657 0.530584 -0.033466 -0.048982 0.005453 -0.037708 15 H 0.386321 -0.033466 0.556242 -0.039463 -0.011220 -0.025092 16 N 0.165931 -0.048982 -0.039463 6.962691 0.000485 -0.062547 17 H -0.025475 0.005453 -0.011220 0.000485 0.376985 0.297584 18 O 0.274764 -0.037708 -0.025092 -0.062547 0.297584 8.022584 Mulliken atomic charges: 1 1 C -0.202805 2 H 0.200923 3 H 0.176867 4 H 0.175508 5 C -0.208656 6 H 0.182087 7 H 0.170767 8 H 0.184407 9 C -0.199591 10 H 0.177346 11 H 0.180736 12 H 0.184021 13 C 0.180154 14 H 0.174702 15 H 0.160353 16 N -0.402980 17 H 0.354438 18 O -0.488278 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350493 5 C 0.328605 9 C 0.342513 13 C 0.515209 16 N -0.402980 18 O -0.133840 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 608.4953 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4704 Y= 0.7691 Z= -1.3436 Tot= 2.1352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4120 YY= -30.0561 ZZ= -30.4708 XY= 2.7860 XZ= -3.0822 YZ= -0.3266 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2343 YY= -0.4098 ZZ= -0.8245 XY= 2.7860 XZ= -3.0822 YZ= -0.3266 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8456 YYY= 1.2025 ZZZ= 0.5360 XYY= 1.6286 XXY= 7.6413 XXZ= -7.9529 XZZ= 0.8312 YZZ= -0.3275 YYZ= -0.6427 XYZ= -1.4905 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2239 YYYY= -175.2684 ZZZZ= -175.8056 XXXY= 22.6752 XXXZ= -16.5232 YYYX= 1.2911 YYYZ= -1.1523 ZZZX= -2.0141 ZZZY= -3.1568 XXYY= -82.0417 XXZZ= -82.7208 YYZZ= -62.6754 XXYZ= 1.0087 YYXZ= -1.2616 ZZXY= 1.6025 N-N= 2.849020829423D+02 E-N=-1.231890519864D+03 KE= 2.866399853772D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.351314 29.027820 2 O -14.637517 21.960085 3 O -10.470734 15.888911 4 O -10.412720 15.883938 5 O -10.410933 15.883880 6 O -10.404164 15.883930 7 O -1.244047 2.354310 8 O -1.175388 1.984219 9 O -0.924916 1.422222 10 O -0.919484 1.421184 11 O -0.903857 1.626871 12 O -0.803284 1.580035 13 O -0.734588 1.536273 14 O -0.708011 1.244403 15 O -0.697225 1.266317 16 O -0.669441 1.337458 17 O -0.635656 1.333588 18 O -0.603425 1.141677 19 O -0.594817 1.253083 20 O -0.583630 1.358501 21 O -0.577589 1.185253 22 O -0.574752 1.226398 23 O -0.572400 1.231467 24 O -0.529322 2.014199 25 O -0.487626 2.273967 26 V -0.124578 1.110419 27 V -0.097219 1.335558 28 V -0.068016 1.408201 29 V -0.064437 1.357609 30 V -0.061553 1.744106 31 V -0.050437 1.450648 32 V -0.028729 1.350176 33 V -0.025008 1.390363 34 V -0.018782 1.510935 35 V -0.012022 1.087518 36 V 0.000268 1.313520 37 V 0.006040 1.106949 38 V 0.010589 1.312545 39 V 0.023010 1.304490 40 V 0.037401 1.155976 41 V 0.046753 1.134706 42 V 0.074853 1.979281 43 V 0.290498 1.712262 44 V 0.296799 1.832886 45 V 0.300703 1.836950 46 V 0.313353 1.716039 47 V 0.332295 2.454137 48 V 0.372711 2.480277 49 V 0.422045 1.879969 50 V 0.430480 1.803886 51 V 0.464873 1.872903 52 V 0.538045 2.608931 53 V 0.548028 2.598843 54 V 0.562612 2.770377 55 V 0.584235 2.218310 56 V 0.596234 2.353237 57 V 0.623930 2.256022 58 V 0.644531 2.399646 59 V 0.664596 2.330464 60 V 0.667860 2.389711 61 V 0.683949 2.185192 62 V 0.694511 2.308676 63 V 0.708243 2.312240 64 V 0.722088 2.208046 65 V 0.731631 2.518675 66 V 0.740121 2.493311 67 V 0.742197 2.438863 68 V 0.756577 2.544581 69 V 0.775102 2.530845 70 V 0.780964 2.531486 71 V 0.833876 2.829791 72 V 0.899235 3.144084 73 V 0.991037 2.653969 74 V 1.038138 2.401787 75 V 1.060584 2.419444 76 V 1.192715 2.555335 77 V 1.260122 2.473900 78 V 1.268111 2.489164 79 V 1.278092 2.570301 80 V 1.306475 2.570111 81 V 1.314709 2.585825 82 V 1.429370 2.724076 83 V 1.431964 2.726899 84 V 1.551617 3.181668 85 V 1.602298 3.019378 86 V 1.607954 3.092300 87 V 1.629558 3.177427 88 V 1.637182 3.129410 89 V 1.649864 3.208982 90 V 1.656314 2.979853 91 V 1.689652 3.234117 92 V 1.699197 3.461202 93 V 1.723325 3.260468 94 V 1.824076 2.909541 95 V 1.825312 3.007676 96 V 1.836788 2.913457 97 V 1.857892 3.310178 98 V 1.863310 3.238568 99 V 1.878763 3.248879 100 V 1.892896 3.426524 101 V 1.908317 3.285367 102 V 1.912798 3.223469 103 V 1.917128 3.302635 104 V 1.931439 3.176727 105 V 1.935079 3.316926 106 V 2.053235 3.506978 107 V 2.111062 3.442094 108 V 2.119461 3.458765 109 V 2.143536 3.476822 110 V 2.204354 3.392795 111 V 2.224262 3.407065 112 V 2.231092 3.434751 113 V 2.271075 3.528673 114 V 2.398987 3.662918 115 V 2.406644 3.749478 116 V 2.417534 3.647242 117 V 2.448494 3.594533 118 V 2.451098 3.622835 119 V 2.461357 3.715161 120 V 2.476869 3.640880 121 V 2.489346 3.755067 122 V 2.505357 3.878128 123 V 2.530025 3.877226 124 V 2.637013 4.285953 125 V 2.669145 3.798109 126 V 2.684590 3.958829 127 V 2.702112 3.960268 128 V 2.734461 4.104769 129 V 2.744301 4.158669 130 V 2.748050 4.176006 131 V 2.768383 4.277831 132 V 2.818494 4.288458 133 V 2.976207 4.922303 134 V 3.039621 4.970228 135 V 3.049574 4.958517 136 V 3.068371 5.016443 137 V 3.210174 5.058690 138 V 3.221920 5.098812 139 V 3.223529 5.207550 140 V 3.238873 5.190044 141 V 3.255872 5.142421 142 V 3.282850 5.636848 143 V 3.311222 5.196183 144 V 3.333565 5.347961 145 V 3.797778 9.892765 146 V 3.987831 10.414165 147 V 4.311964 10.166131 148 V 4.334693 10.115973 149 V 4.340088 10.137191 150 V 4.347442 10.183648 Total kinetic energy from orbitals= 2.866399853772D+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(CH2OH)+ optimisation Storage needed: 68640 in NPA, 90789 in NBO ( 33552632 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.28100 2 C 1 S Val( 2S) 1.11561 -0.46692 3 C 1 S Ryd( 3S) 0.00133 1.11958 4 C 1 S Ryd( 4S) 0.00002 4.14325 5 C 1 px Val( 2p) 1.29244 -0.29194 6 C 1 px Ryd( 3p) 0.00333 0.53687 7 C 1 py Val( 2p) 1.25493 -0.28998 8 C 1 py Ryd( 3p) 0.00318 0.52575 9 C 1 pz Val( 2p) 0.81395 -0.25611 10 C 1 pz Ryd( 3p) 0.00343 0.41585 11 C 1 dxy Ryd( 3d) 0.00051 2.08858 12 C 1 dxz Ryd( 3d) 0.00056 2.13250 13 C 1 dyz Ryd( 3d) 0.00045 1.94849 14 C 1 dx2y2 Ryd( 3d) 0.00085 2.29005 15 C 1 dz2 Ryd( 3d) 0.00135 2.11463 16 H 2 S Val( 1S) 0.71595 -0.06906 17 H 2 S Ryd( 2S) 0.00104 0.50198 18 H 2 px Ryd( 2p) 0.00030 2.63974 19 H 2 py Ryd( 2p) 0.00007 2.25567 20 H 2 pz Ryd( 2p) 0.00015 2.26868 21 H 3 S Val( 1S) 0.73253 -0.08625 22 H 3 S Ryd( 2S) 0.00050 0.48123 23 H 3 px Ryd( 2p) 0.00026 2.61336 24 H 3 py Ryd( 2p) 0.00010 2.28340 25 H 3 pz Ryd( 2p) 0.00014 2.23021 26 H 4 S Val( 1S) 0.73338 -0.08690 27 H 4 S Ryd( 2S) 0.00051 0.48630 28 H 4 px Ryd( 2p) 0.00006 2.18277 29 H 4 py Ryd( 2p) 0.00038 2.83432 30 H 4 pz Ryd( 2p) 0.00007 2.11265 31 C 5 S Cor( 1S) 1.99946 -10.28745 32 C 5 S Val( 2S) 1.11195 -0.47222 33 C 5 S Ryd( 3S) 0.00128 1.10843 34 C 5 S Ryd( 4S) 0.00002 4.13900 35 C 5 px Val( 2p) 1.29134 -0.30018 36 C 5 px Ryd( 3p) 0.00357 0.52138 37 C 5 py Val( 2p) 0.79695 -0.26076 38 C 5 py Ryd( 3p) 0.00344 0.39900 39 C 5 pz Val( 2p) 1.27902 -0.29819 40 C 5 pz Ryd( 3p) 0.00314 0.52775 41 C 5 dxy Ryd( 3d) 0.00047 2.05278 42 C 5 dxz Ryd( 3d) 0.00061 2.15189 43 C 5 dyz Ryd( 3d) 0.00038 1.97621 44 C 5 dx2y2 Ryd( 3d) 0.00128 2.12964 45 C 5 dz2 Ryd( 3d) 0.00101 2.23266 46 H 6 S Val( 1S) 0.72710 -0.08704 47 H 6 S Ryd( 2S) 0.00139 0.48942 48 H 6 px Ryd( 2p) 0.00025 2.58331 49 H 6 py Ryd( 2p) 0.00013 2.20506 50 H 6 pz Ryd( 2p) 0.00013 2.33407 51 H 7 S Val( 1S) 0.73687 -0.09742 52 H 7 S Ryd( 2S) 0.00053 0.47586 53 H 7 px Ryd( 2p) 0.00006 2.16947 54 H 7 py Ryd( 2p) 0.00010 2.14030 55 H 7 pz Ryd( 2p) 0.00035 2.78887 56 H 8 S Val( 1S) 0.72688 -0.08818 57 H 8 S Ryd( 2S) 0.00050 0.47612 58 H 8 px Ryd( 2p) 0.00027 2.64451 59 H 8 py Ryd( 2p) 0.00012 2.19829 60 H 8 pz Ryd( 2p) 0.00010 2.27402 61 C 9 S Cor( 1S) 1.99946 -10.28951 62 C 9 S Val( 2S) 1.11158 -0.47377 63 C 9 S Ryd( 3S) 0.00117 1.11082 64 C 9 S Ryd( 4S) 0.00002 4.13714 65 C 9 px Val( 2p) 0.98849 -0.27738 66 C 9 px Ryd( 3p) 0.00304 0.45124 67 C 9 py Val( 2p) 1.21094 -0.29464 68 C 9 py Ryd( 3p) 0.00309 0.50503 69 C 9 pz Val( 2p) 1.16756 -0.29090 70 C 9 pz Ryd( 3p) 0.00308 0.49484 71 C 9 dxy Ryd( 3d) 0.00064 1.99993 72 C 9 dxz Ryd( 3d) 0.00086 2.06096 73 C 9 dyz Ryd( 3d) 0.00046 1.98002 74 C 9 dx2y2 Ryd( 3d) 0.00094 2.24246 75 C 9 dz2 Ryd( 3d) 0.00085 2.25684 76 H 10 S Val( 1S) 0.73251 -0.09408 77 H 10 S Ryd( 2S) 0.00058 0.47716 78 H 10 px Ryd( 2p) 0.00006 2.12754 79 H 10 py Ryd( 2p) 0.00007 2.19844 80 H 10 pz Ryd( 2p) 0.00038 2.78138 81 H 11 S Val( 1S) 0.73010 -0.09194 82 H 11 S Ryd( 2S) 0.00058 0.47987 83 H 11 px Ryd( 2p) 0.00006 2.12330 84 H 11 py Ryd( 2p) 0.00039 2.82856 85 H 11 pz Ryd( 2p) 0.00005 2.15701 86 H 12 S Val( 1S) 0.72508 -0.08814 87 H 12 S Ryd( 2S) 0.00055 0.47386 88 H 12 px Ryd( 2p) 0.00033 2.62551 89 H 12 py Ryd( 2p) 0.00008 2.23638 90 H 12 pz Ryd( 2p) 0.00009 2.25698 91 C 13 S Cor( 1S) 1.99939 -10.36053 92 C 13 S Val( 2S) 1.01818 -0.45915 93 C 13 S Ryd( 3S) 0.00457 1.04924 94 C 13 S Ryd( 4S) 0.00008 4.14403 95 C 13 px Val( 2p) 0.67556 -0.26023 96 C 13 px Ryd( 3p) 0.00604 0.44337 97 C 13 py Val( 2p) 1.12196 -0.30051 98 C 13 py Ryd( 3p) 0.00341 0.54035 99 C 13 pz Val( 2p) 1.06949 -0.28930 100 C 13 pz Ryd( 3p) 0.00474 0.56524 101 C 13 dxy Ryd( 3d) 0.00163 1.95672 102 C 13 dxz Ryd( 3d) 0.00174 2.00426 103 C 13 dyz Ryd( 3d) 0.00087 1.93838 104 C 13 dx2y2 Ryd( 3d) 0.00228 2.16934 105 C 13 dz2 Ryd( 3d) 0.00159 2.27150 106 H 14 S Val( 1S) 0.74923 -0.09722 107 H 14 S Ryd( 2S) 0.00120 0.46584 108 H 14 px Ryd( 2p) 0.00004 2.15519 109 H 14 py Ryd( 2p) 0.00047 2.81498 110 H 14 pz Ryd( 2p) 0.00007 2.24892 111 H 15 S Val( 1S) 0.76101 -0.11526 112 H 15 S Ryd( 2S) 0.00098 0.45761 113 H 15 px Ryd( 2p) 0.00006 2.15307 114 H 15 py Ryd( 2p) 0.00007 2.22685 115 H 15 pz Ryd( 2p) 0.00045 2.79645 116 N 16 S Cor( 1S) 1.99949 -14.46977 117 N 16 S Val( 2S) 1.27221 -0.81621 118 N 16 S Ryd( 3S) 0.00100 1.51663 119 N 16 S Ryd( 4S) 0.00003 3.90271 120 N 16 px Val( 2p) 1.35128 -0.49129 121 N 16 px Ryd( 3p) 0.00048 0.78598 122 N 16 py Val( 2p) 1.34185 -0.48966 123 N 16 py Ryd( 3p) 0.00062 0.80144 124 N 16 pz Val( 2p) 1.34964 -0.48992 125 N 16 pz Ryd( 3p) 0.00059 0.80493 126 N 16 dxy Ryd( 3d) 0.00083 1.90226 127 N 16 dxz Ryd( 3d) 0.00094 1.95347 128 N 16 dyz Ryd( 3d) 0.00078 1.83763 129 N 16 dx2y2 Ryd( 3d) 0.00091 2.08778 130 N 16 dz2 Ryd( 3d) 0.00096 2.09251 131 H 17 S Val( 1S) 0.47548 -0.01572 132 H 17 S Ryd( 2S) 0.00097 0.45384 133 H 17 px Ryd( 2p) 0.00087 2.32558 134 H 17 py Ryd( 2p) 0.00100 2.50220 135 H 17 pz Ryd( 2p) 0.00091 2.41191 136 O 18 S Cor( 1S) 1.99981 -19.16051 137 O 18 S Val( 2S) 1.66983 -1.07335 138 O 18 S Ryd( 3S) 0.00102 1.32591 139 O 18 S Ryd( 4S) 0.00002 3.52363 140 O 18 px Val( 2p) 1.58234 -0.48114 141 O 18 px Ryd( 3p) 0.00198 0.91820 142 O 18 py Val( 2p) 1.70681 -0.47971 143 O 18 py Ryd( 3p) 0.00195 0.95661 144 O 18 pz Val( 2p) 1.75426 -0.49433 145 O 18 pz Ryd( 3p) 0.00132 0.92892 146 O 18 dxy Ryd( 3d) 0.00079 2.19956 147 O 18 dxz Ryd( 3d) 0.00134 2.18864 148 O 18 dyz Ryd( 3d) 0.00153 2.16601 149 O 18 dx2y2 Ryd( 3d) 0.00044 2.00227 150 O 18 dz2 Ryd( 3d) 0.00203 1.87223 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.49140 1.99946 4.47693 0.01501 6.49140 H 2 0.28248 0.00000 0.71595 0.00156 0.71752 H 3 0.26647 0.00000 0.73253 0.00100 0.73353 H 4 0.26561 0.00000 0.73338 0.00101 0.73439 C 5 -0.49391 1.99946 4.47927 0.01518 6.49391 H 6 0.27100 0.00000 0.72710 0.00190 0.72900 H 7 0.26209 0.00000 0.73687 0.00104 0.73791 H 8 0.27212 0.00000 0.72688 0.00099 0.72788 C 9 -0.49217 1.99946 4.47857 0.01414 6.49217 H 10 0.26640 0.00000 0.73251 0.00109 0.73360 H 11 0.26882 0.00000 0.73010 0.00108 0.73118 H 12 0.27387 0.00000 0.72508 0.00105 0.72613 C 13 0.08848 1.99939 3.88519 0.02694 5.91152 H 14 0.24900 0.00000 0.74923 0.00177 0.75100 H 15 0.23744 0.00000 0.76101 0.00156 0.76256 N 16 -0.32160 1.99949 5.31498 0.00714 7.32160 H 17 0.52078 0.00000 0.47548 0.00375 0.47922 O 18 -0.72548 1.99981 6.71324 0.01243 8.72548 ======================================================================= * Total * 1.00000 11.99708 37.89429 0.10863 50.00000 Natural Population -------------------------------------------------------- Core 11.99708 ( 99.9756% of 12) Valence 37.89429 ( 99.7218% of 38) Natural Minimal Basis 49.89137 ( 99.7827% of 50) Natural Rydberg Basis 0.10863 ( 0.2173% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 2 1S( 0.72) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.74) H 8 1S( 0.73) C 9 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) H 14 1S( 0.75) H 15 1S( 0.76) N 16 [core]2S( 1.27)2p( 4.04) H 17 1S( 0.48) O 18 [core]2S( 1.67)2p( 5.04)3p( 0.01)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 49.69149 0.30851 6 17 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99706 ( 99.976% of 12) Valence Lewis 37.69443 ( 99.196% of 38) ================== ============================ Total Lewis 49.69149 ( 99.383% of 50) ----------------------------------------------------- Valence non-Lewis 0.24577 ( 0.492% of 50) Rydberg non-Lewis 0.06273 ( 0.125% of 50) ================== ============================ Total non-Lewis 0.30851 ( 0.617% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99056) BD ( 1) C 1 - H 2 ( 64.22%) 0.8014* C 1 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0037 -0.0003 0.7114 -0.0135 0.2915 -0.0123 0.3724 0.0172 0.0123 0.0114 0.0053 0.0114 -0.0076 ( 35.78%) 0.5981* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 -0.0188 -0.0059 -0.0123 2. (1.99048) BD ( 1) C 1 - H 3 ( 63.32%) 0.7958* C 1 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 0.5145 0.0026 -0.0004 -0.6994 0.0109 0.3683 -0.0126 0.3305 0.0202 -0.0152 -0.0096 0.0054 0.0096 -0.0088 ( 36.68%) 0.6056* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0174 -0.0079 -0.0126 3. (1.99082) BD ( 1) C 1 - H 4 ( 63.29%) 0.7956* C 1 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 -0.5120 -0.0033 0.0004 0.0495 0.0006 0.8553 -0.0079 -0.0503 -0.0260 -0.0023 0.0000 -0.0019 0.0196 0.0118 ( 36.71%) 0.6059* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0012 -0.0222 0.0060 4. (1.98442) BD ( 1) C 1 - N 16 ( 33.59%) 0.5796* C 1 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 0.0360 -0.0002 0.2158 0.0100 -0.8630 -0.0364 0.0004 -0.0027 -0.0165 -0.0020 0.0369 ( 66.41%) 0.8149* N 16 s( 25.42%)p 2.93( 74.55%)d 0.00( 0.03%) 0.0000 0.5041 -0.0022 0.0001 -0.0383 -0.0008 -0.2127 0.0001 0.8359 0.0007 0.0006 -0.0020 -0.0071 -0.0008 0.0159 5. (1.99097) BD ( 1) C 5 - H 6 ( 63.67%) 0.7980* C 5 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 0.5156 0.0034 -0.0004 0.6807 -0.0126 0.3031 0.0200 0.4216 -0.0084 0.0084 0.0162 0.0054 0.0120 -0.0020 ( 36.33%) 0.6027* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0020 -0.0168 -0.0110 -0.0109 6. (1.99112) BD ( 1) C 5 - H 7 ( 63.13%) 0.7946* C 5 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 -0.5113 -0.0036 0.0005 -0.0480 0.0027 -0.1856 -0.0243 0.8370 -0.0115 -0.0002 0.0023 0.0048 -0.0003 -0.0225 ( 36.87%) 0.6072* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0005 0.0092 -0.0210 7. (1.99046) BD ( 1) C 5 - H 8 ( 63.61%) 0.7976* C 5 s( 26.48%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5146 0.0029 -0.0004 -0.7303 0.0137 0.2939 0.0203 0.3380 -0.0088 -0.0087 -0.0139 0.0042 0.0140 -0.0053 ( 36.39%) 0.6032* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0180 -0.0116 -0.0080 8. (1.98525) BD ( 1) C 5 - N 16 ( 34.06%) 0.5836* C 5 s( 20.82%)p 3.80( 79.02%)d 0.01( 0.16%) 0.0003 0.4556 -0.0238 0.0025 0.0007 -0.0008 -0.8845 -0.0377 0.0806 0.0038 -0.0002 -0.0002 -0.0062 -0.0344 -0.0197 ( 65.94%) 0.8120* N 16 s( 25.48%)p 2.92( 74.49%)d 0.00( 0.03%) 0.0000 0.5047 -0.0036 0.0001 0.0012 -0.0005 0.8588 0.0020 -0.0857 -0.0001 -0.0007 0.0003 -0.0031 -0.0153 -0.0088 9. (1.99083) BD ( 1) C 9 - H 10 ( 63.35%) 0.7959* C 9 s( 26.28%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 -0.5126 -0.0036 0.0004 -0.0571 0.0227 -0.2360 0.0140 0.8228 -0.0011 -0.0014 0.0057 0.0120 0.0017 -0.0186 ( 36.65%) 0.6054* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0026 0.0042 -0.0225 10. (1.99060) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.30%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 -0.5129 -0.0037 0.0004 -0.0434 0.0224 0.8531 -0.0045 -0.0783 0.0137 0.0052 -0.0002 0.0055 0.0187 0.0107 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 -0.0028 -0.0228 0.0000 11. (1.99029) BD ( 1) C 9 - H 12 ( 63.70%) 0.7981* C 9 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 0.5143 0.0028 -0.0004 -0.7155 -0.0064 0.3060 -0.0159 0.3589 -0.0190 -0.0125 -0.0146 0.0072 0.0085 -0.0035 ( 36.30%) 0.6025* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0211 -0.0059 -0.0069 12. (1.98455) BD ( 1) C 9 - N 16 ( 34.07%) 0.5837* C 9 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) -0.0003 -0.4576 0.0232 -0.0025 -0.6926 -0.0275 -0.3484 -0.0156 -0.4314 -0.0197 -0.0212 -0.0262 -0.0136 -0.0161 0.0060 ( 65.93%) 0.8120* N 16 s( 25.64%)p 2.90( 74.32%)d 0.00( 0.03%) 0.0000 -0.5064 0.0026 0.0000 0.6710 0.0027 0.3387 -0.0002 0.4222 -0.0002 -0.0094 -0.0122 -0.0061 -0.0075 0.0027 13. (1.98441) BD ( 1) C 13 - H 14 ( 62.92%) 0.7932* C 13 s( 27.90%)p 2.58( 72.04%)d 0.00( 0.06%) 0.0002 -0.5281 -0.0120 0.0000 0.0359 -0.0295 0.8367 -0.0144 -0.1330 0.0169 -0.0051 0.0013 0.0082 0.0213 0.0090 ( 37.08%) 0.6089* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0046 0.0016 -0.0232 0.0020 14. (1.99025) BD ( 1) C 13 - H 15 ( 62.33%) 0.7895* C 13 s( 28.25%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 -0.5312 -0.0173 0.0002 -0.0074 -0.0157 -0.2046 0.0247 0.8210 -0.0096 0.0006 -0.0025 0.0120 0.0030 -0.0220 ( 37.67%) 0.6137* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0034 0.0009 0.0025 -0.0234 15. (1.98194) BD ( 1) C 13 - N 16 ( 32.72%) 0.5720* C 13 s( 20.27%)p 3.92( 79.55%)d 0.01( 0.18%) 0.0003 0.4500 -0.0134 -0.0006 -0.7170 -0.0206 0.3732 0.0078 0.3763 0.0036 -0.0250 -0.0245 0.0101 0.0183 -0.0105 ( 67.28%) 0.8202* N 16 s( 23.46%)p 3.26( 76.51%)d 0.00( 0.03%) 0.0000 0.4844 0.0026 0.0002 0.7401 -0.0032 -0.3194 0.0016 -0.3394 0.0026 -0.0094 -0.0104 0.0043 0.0087 -0.0047 16. (1.99697) BD ( 1) C 13 - O 18 ( 33.90%) 0.5822* C 13 s( 23.71%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0507 0.0000 0.6917 0.0486 0.3404 0.0033 0.4041 0.0230 0.0286 0.0312 0.0157 0.0183 -0.0078 ( 66.10%) 0.8130* O 18 s( 32.28%)p 2.10( 67.64%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 -0.6521 -0.0052 -0.2757 -0.0071 -0.4184 -0.0001 0.0061 0.0232 0.0014 0.0135 0.0058 17. (1.98889) BD ( 1) H 17 - O 18 ( 23.73%) 0.4872* H 17 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0032 -0.0271 -0.0321 0.0228 ( 76.27%) 0.8733* O 18 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) -0.0002 0.4698 -0.0156 0.0014 0.4315 0.0283 0.6252 0.0165 -0.4473 0.0090 0.0049 -0.0037 -0.0223 -0.0095 0.0106 18. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99939) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99949) CR ( 1) N 16 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99981) CR ( 1) O 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.97911) LP ( 1) O 18 s( 45.49%)p 1.20( 54.44%)d 0.00( 0.07%) 0.0000 0.6743 0.0111 0.0009 0.2783 0.0037 -0.2408 0.0062 0.6394 -0.0070 0.0109 -0.0137 0.0117 0.0015 -0.0171 25. (1.90250) LP ( 2) O 18 s( 0.14%)p99.99( 99.74%)d 0.86( 0.12%) 0.0001 0.0363 0.0072 -0.0006 -0.5564 0.0087 0.6881 -0.0086 0.4629 -0.0062 -0.0146 0.0098 -0.0161 0.0022 -0.0247 26. (0.00335) RY*( 1) C 1 s( 0.31%)p99.99( 92.25%)d24.07( 7.44%) 0.0000 -0.0024 0.0554 -0.0037 -0.0169 -0.8240 0.0123 0.4524 -0.0034 0.1956 0.0168 0.2306 -0.1172 -0.0724 -0.0448 27. (0.00310) RY*( 2) C 1 s( 0.01%)p99.99( 90.86%)d99.99( 9.12%) 0.0000 -0.0007 0.0120 0.0010 -0.0119 -0.4865 -0.0173 -0.7914 -0.0057 -0.2122 -0.0057 0.1539 0.2018 0.1229 0.1081 28. (0.00162) RY*( 3) C 1 s( 52.41%)p 0.87( 45.70%)d 0.04( 1.89%) 0.0000 -0.0073 0.7239 -0.0001 0.0050 0.0632 0.0109 -0.2018 -0.0450 0.6404 -0.0075 -0.0783 -0.0236 0.0284 0.1066 29. (0.00031) RY*( 4) C 1 s( 42.41%)p 1.17( 49.69%)d 0.19( 7.89%) 0.0000 0.0148 0.6267 0.1764 -0.0050 0.0174 -0.0075 0.1909 0.0318 -0.6776 0.0285 0.0829 -0.1123 -0.0593 0.2348 30. (0.00004) RY*( 5) C 1 s( 8.50%)p 0.39( 3.28%)d10.38( 88.22%) 31. (0.00002) RY*( 6) C 1 s( 0.74%)p 9.03( 6.66%)d99.99( 92.61%) 32. (0.00002) RY*( 7) C 1 s( 0.02%)p99.99( 7.01%)d99.99( 92.97%) 33. (0.00001) RY*( 8) C 1 s( 2.77%)p 0.74( 2.05%)d34.40( 95.19%) 34. (0.00001) RY*( 9) C 1 s( 0.39%)p 0.89( 0.34%)d99.99( 99.27%) 35. (0.00000) RY*(10) C 1 s( 92.41%)p 0.03( 2.52%)d 0.05( 5.07%) 36. (0.00105) RY*( 1) H 2 s( 98.83%)p 0.01( 1.17%) -0.0019 0.9941 -0.0694 0.0061 0.0829 37. (0.00007) RY*( 2) H 2 s( 1.14%)p87.08( 98.86%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00001) RY*( 4) H 2 s( 0.09%)p99.99( 99.91%) 40. (0.00050) RY*( 1) H 3 s( 99.87%)p 0.00( 0.13%) 0.0002 0.9993 -0.0308 0.0078 0.0172 41. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.18%)p99.99( 99.82%) 44. (0.00051) RY*( 1) H 4 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 -0.0015 -0.0331 0.0201 45. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 46. (0.00005) RY*( 3) H 4 s( 0.01%)p 1.00( 99.99%) 47. (0.00000) RY*( 4) H 4 s( 0.20%)p99.99( 99.80%) 48. (0.00365) RY*( 1) C 5 s( 0.33%)p99.99( 92.97%)d20.27( 6.70%) 0.0000 -0.0032 0.0573 -0.0033 -0.0199 -0.8390 -0.0088 0.1957 0.0115 0.4323 0.2233 0.0382 -0.1129 0.0135 0.0527 49. (0.00306) RY*( 2) C 5 s( 0.01%)p99.99( 90.11%)d99.99( 9.88%) 0.0000 0.0003 0.0114 -0.0019 0.0096 0.4487 0.0013 0.0819 0.0176 0.8322 -0.1459 -0.0382 -0.2573 -0.0124 0.0983 50. (0.00152) RY*( 3) C 5 s( 50.75%)p 0.93( 47.40%)d 0.04( 1.85%) 0.0000 -0.0069 0.7123 0.0046 0.0035 0.1055 -0.0475 0.6665 0.0033 -0.1281 -0.0819 -0.0165 0.0327 -0.0572 -0.0848 51. (0.00035) RY*( 4) C 5 s( 43.50%)p 1.08( 46.97%)d 0.22( 9.53%) 0.0000 0.0139 0.6445 0.1393 -0.0034 -0.0316 0.0315 -0.6777 -0.0027 0.0912 0.1408 0.0274 -0.0574 -0.2491 -0.0968 52. (0.00005) RY*( 5) C 5 s( 3.32%)p 2.49( 8.28%)d26.61( 88.40%) 53. (0.00002) RY*( 6) C 5 s( 1.58%)p 4.95( 7.83%)d57.21( 90.58%) 54. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 55. (0.00001) RY*( 8) C 5 s( 2.06%)p 1.66( 3.43%)d45.84( 94.51%) 56. (0.00002) RY*( 9) C 5 s( 15.77%)p 0.05( 0.82%)d 5.29( 83.41%) 57. (0.00000) RY*(10) C 5 s( 82.64%)p 0.03( 2.22%)d 0.18( 15.14%) 58. (0.00140) RY*( 1) H 6 s( 99.12%)p 0.01( 0.88%) -0.0017 0.9956 -0.0406 0.0842 0.0079 59. (0.00006) RY*( 2) H 6 s( 0.77%)p99.99( 99.23%) 60. (0.00005) RY*( 3) H 6 s( 0.01%)p 1.00( 99.99%) 61. (0.00000) RY*( 4) H 6 s( 0.16%)p99.99( 99.84%) 62. (0.00053) RY*( 1) H 7 s( 99.85%)p 0.00( 0.15%) 0.0002 0.9993 -0.0010 0.0153 -0.0351 63. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00001) RY*( 4) H 7 s( 0.20%)p99.99( 99.80%) 66. (0.00050) RY*( 1) H 8 s( 99.81%)p 0.00( 0.19%) 0.0003 0.9991 -0.0363 0.0184 0.0157 67. (0.00005) RY*( 2) H 8 s( 0.01%)p 1.00( 99.99%) 68. (0.00006) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00303) RY*( 1) C 9 s( 0.04%)p99.99( 89.75%)d99.99( 10.22%) 0.0000 -0.0001 0.0192 0.0006 0.0015 0.0109 -0.0166 -0.7583 0.0129 0.5673 -0.1484 0.1111 -0.0508 0.1412 0.2129 71. (0.00297) RY*( 2) C 9 s( 0.59%)p99.99( 89.70%)d16.54( 9.71%) 0.0000 0.0009 0.0766 0.0020 0.0184 0.5576 -0.0085 -0.4526 -0.0117 -0.6170 -0.0587 -0.0760 -0.0711 0.2295 -0.1738 72. (0.00116) RY*( 3) C 9 s( 60.26%)p 0.63( 37.72%)d 0.03( 2.02%) 0.0000 -0.0063 0.7762 0.0071 0.0312 -0.5257 0.0186 -0.1836 0.0225 -0.2556 0.0823 0.0891 0.0662 0.0315 -0.0104 73. (0.00027) RY*( 4) C 9 s( 36.64%)p 1.64( 60.03%)d 0.09( 3.32%) 0.0000 0.0154 0.5717 0.1984 -0.0260 0.5881 -0.0137 0.3159 -0.0174 0.3918 0.0919 0.1080 0.0459 0.0947 -0.0452 74. (0.00003) RY*( 5) C 9 s( 0.89%)p10.27( 9.09%)d99.99( 90.02%) 75. (0.00002) RY*( 6) C 9 s( 1.99%)p 1.21( 2.41%)d47.95( 95.60%) 76. (0.00001) RY*( 7) C 9 s( 2.21%)p 0.10( 0.22%)d44.18( 97.58%) 77. (0.00001) RY*( 8) C 9 s( 1.78%)p 1.08( 1.93%)d54.08( 96.29%) 78. (0.00001) RY*( 9) C 9 s( 0.02%)p99.99( 6.88%)d99.99( 93.09%) 79. (0.00000) RY*(10) C 9 s( 95.55%)p 0.03( 2.61%)d 0.02( 1.83%) 80. (0.00058) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0001 0.9989 -0.0301 0.0143 -0.0317 81. (0.00005) RY*( 2) H 10 s( 0.05%)p99.99( 99.95%) 82. (0.00005) RY*( 3) H 10 s( 0.01%)p99.99( 99.99%) 83. (0.00000) RY*( 4) H 10 s( 0.20%)p99.99( 99.80%) 84. (0.00058) RY*( 1) H 11 s( 99.70%)p 0.00( 0.30%) 0.0001 0.9985 -0.0431 -0.0323 0.0084 85. (0.00005) RY*( 2) H 11 s( 0.12%)p99.99( 99.88%) 86. (0.00005) RY*( 3) H 11 s( 0.01%)p99.99( 99.99%) 87. (0.00000) RY*( 4) H 11 s( 0.22%)p99.99( 99.78%) 88. (0.00055) RY*( 1) H 12 s( 99.73%)p 0.00( 0.27%) 0.0004 0.9987 -0.0368 0.0221 0.0292 89. (0.00005) RY*( 2) H 12 s( 0.02%)p99.99( 99.98%) 90. (0.00005) RY*( 3) H 12 s( 0.04%)p99.99( 99.96%) 91. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 92. (0.00540) RY*( 1) C 13 s( 2.22%)p33.65( 74.84%)d10.31( 22.93%) 0.0000 -0.0277 0.1309 0.0658 -0.0463 0.6733 0.0046 -0.2882 0.0171 0.4579 0.2094 0.0207 0.1597 -0.3355 0.2167 93. (0.00513) RY*( 2) C 13 s( 31.47%)p 1.61( 50.57%)d 0.57( 17.96%) 0.0000 0.0113 0.5607 -0.0151 0.0094 0.0984 0.0437 0.0091 0.0253 -0.7023 0.1216 0.1310 0.1384 -0.3480 0.0859 94. (0.00279) RY*( 3) C 13 s( 5.79%)p14.31( 82.87%)d 1.96( 11.34%) 0.0000 0.0171 0.2370 -0.0383 0.0149 -0.4121 -0.0181 -0.8081 0.0346 0.0636 0.0787 0.0850 -0.0276 0.2224 0.2231 95. (0.00163) RY*( 4) C 13 s( 12.76%)p 1.30( 16.59%)d 5.54( 70.65%) 0.0000 0.0061 0.3529 -0.0549 0.0130 -0.0501 -0.0030 0.3070 0.0175 0.2620 -0.5503 0.3945 0.0162 0.1195 0.4832 96. (0.00103) RY*( 5) C 13 s( 39.47%)p 0.12( 4.86%)d 1.41( 55.67%) 0.0000 0.0065 0.6233 0.0786 0.0396 0.0931 0.0124 0.0599 0.0140 0.1854 -0.1423 -0.5996 -0.1345 0.2535 -0.3074 97. (0.00064) RY*( 6) C 13 s( 0.92%)p46.49( 42.66%)d61.50( 56.43%) 0.0000 0.0228 0.0686 -0.0629 0.0297 -0.5447 0.0078 0.2173 0.0115 0.2856 0.2083 -0.3468 0.0687 -0.5763 0.2525 98. (0.00011) RY*( 7) C 13 s( 35.51%)p 0.37( 13.24%)d 1.44( 51.26%) 0.0000 0.0053 0.2257 0.5514 -0.0157 -0.2231 -0.0014 0.1282 -0.0101 0.2566 0.2782 0.4761 0.1716 0.0012 -0.4232 99. (0.00002) RY*( 8) C 13 s( 1.32%)p 7.75( 10.24%)d66.96( 88.44%) 100. (0.00001) RY*( 9) C 13 s( 0.76%)p 0.66( 0.50%)d99.99( 98.73%) 101. (0.00000) RY*(10) C 13 s( 69.63%)p 0.06( 4.32%)d 0.37( 26.04%) 102. (0.00124) RY*( 1) H 14 s( 97.63%)p 0.02( 2.37%) -0.0016 0.9881 0.0425 -0.1143 0.0942 103. (0.00006) RY*( 2) H 14 s( 0.22%)p99.99( 99.78%) 104. (0.00003) RY*( 3) H 14 s( 1.48%)p66.68( 98.52%) 105. (0.00001) RY*( 4) H 14 s( 0.73%)p99.99( 99.27%) 106. (0.00100) RY*( 1) H 15 s( 98.27%)p 0.02( 1.73%) -0.0011 0.9913 0.0887 0.0309 -0.0922 107. (0.00008) RY*( 2) H 15 s( 0.18%)p99.99( 99.82%) 108. (0.00004) RY*( 3) H 15 s( 1.12%)p88.12( 98.88%) 109. (0.00001) RY*( 4) H 15 s( 0.49%)p99.99( 99.51%) 110. (0.00128) RY*( 1) N 16 s( 52.83%)p 0.85( 44.90%)d 0.04( 2.28%) 0.0000 0.0011 0.7248 -0.0536 -0.0053 0.1560 0.0036 0.4033 0.0026 0.5118 -0.0045 -0.0713 0.1047 0.0810 -0.0113 111. (0.00086) RY*( 2) N 16 s( 18.98%)p 3.23( 61.30%)d 1.04( 19.72%) 0.0000 0.0004 0.4303 0.0678 -0.0070 -0.5724 0.0011 -0.5308 -0.0014 -0.0598 0.0255 -0.4103 0.0774 -0.1332 0.0673 112. (0.00068) RY*( 3) N 16 s( 5.80%)p 0.81( 4.68%)d15.44( 89.52%) 0.0000 0.0004 0.2389 0.0298 -0.0027 -0.1697 0.0010 -0.0551 -0.0031 -0.1222 -0.7382 0.4861 -0.3010 0.0506 0.1440 113. (0.00065) RY*( 4) N 16 s( 0.84%)p 0.54( 0.45%)d99.99( 98.71%) 0.0000 0.0003 0.0876 0.0262 -0.0022 0.0344 -0.0060 0.0529 -0.0053 -0.0213 0.2020 -0.2191 -0.9150 0.0049 -0.2471 114. (0.00058) RY*( 5) N 16 s( 7.96%)p 0.76( 6.08%)d10.80( 85.96%) 0.0000 0.0015 0.2789 0.0422 0.0162 0.0806 0.0030 -0.1132 -0.0083 -0.2029 0.5761 0.4974 -0.1008 -0.1056 0.5089 115. (0.00055) RY*( 6) N 16 s( 1.21%)p 4.45( 5.40%)d76.93( 93.39%) 0.0000 0.0005 0.1102 0.0024 0.0064 0.0493 -0.0151 -0.2016 0.0099 0.1026 0.0788 0.3969 0.0935 -0.5807 -0.6513 116. (0.00042) RY*( 7) N 16 s( 3.05%)p 2.03( 6.19%)d29.79( 90.77%) 0.0000 0.0007 0.1444 0.0981 0.0042 -0.0759 0.0117 -0.1889 0.0137 -0.1416 0.1885 0.2471 0.1129 0.7744 -0.4456 117. (0.00029) RY*( 8) N 16 s( 9.03%)p 8.86( 80.02%)d 1.21( 10.95%) 0.0000 0.0019 0.2942 0.0612 -0.0039 0.1156 -0.0042 0.3935 0.0030 -0.7950 -0.0560 -0.1911 0.1522 -0.1420 -0.1630 118. (0.00020) RY*( 9) N 16 s( 2.53%)p35.33( 89.37%)d 3.20( 8.10%) 0.0000 0.0044 0.1587 0.0088 -0.0051 0.7670 0.0008 -0.5493 -0.0029 -0.0603 -0.1897 -0.1979 0.0028 0.0445 0.0626 119. (0.00001) RY*(10) N 16 s( 97.78%)p 0.02( 1.75%)d 0.00( 0.47%) 120. (0.00123) RY*( 1) H 17 s( 54.85%)p 0.82( 45.15%) 0.0078 0.7406 -0.3943 0.5412 0.0568 121. (0.00081) RY*( 2) H 17 s( 21.67%)p 3.61( 78.33%) 0.0094 0.4655 0.1709 -0.4336 -0.7524 122. (0.00064) RY*( 3) H 17 s( 20.02%)p 4.00( 79.98%) 0.0038 0.4474 0.7078 -0.1517 0.5251 123. (0.00001) RY*( 4) H 17 s( 3.69%)p26.12( 96.31%) 124. (0.00185) RY*( 1) O 18 s( 3.06%)p29.19( 89.24%)d 2.52( 7.70%) 0.0000 -0.0007 0.1720 -0.0313 -0.0034 -0.2206 0.0050 0.7480 -0.0022 -0.5331 -0.1661 0.0870 0.0069 0.1304 0.1575 125. (0.00125) RY*( 2) O 18 s( 8.28%)p10.55( 87.32%)d 0.53( 4.40%) 0.0000 -0.0045 0.2875 -0.0097 0.0043 0.6001 -0.0072 -0.3494 -0.0076 -0.6252 0.0288 0.1274 0.0677 -0.1018 0.1093 126. (0.00015) RY*( 3) O 18 s( 74.88%)p 0.26( 19.27%)d 0.08( 5.85%) 0.0000 0.0004 0.8613 0.0835 0.0025 0.1201 -0.0002 0.0891 -0.0132 0.4125 -0.0755 0.0235 -0.0367 0.2187 -0.0551 127. (0.00006) RY*( 4) O 18 s( 5.06%)p16.79( 84.92%)d 1.98( 10.03%) 128. (0.00000) RY*( 5) O 18 s( 99.63%)p 0.00( 0.32%)d 0.00( 0.05%) 129. (0.00001) RY*( 6) O 18 s( 1.30%)p 2.11( 2.73%)d74.07( 95.98%) 130. (0.00000) RY*( 7) O 18 s( 2.11%)p 3.15( 6.65%)d43.20( 91.24%) 131. (0.00001) RY*( 8) O 18 s( 0.01%)p99.99( 4.43%)d99.99( 95.56%) 132. (0.00001) RY*( 9) O 18 s( 5.64%)p 0.82( 4.62%)d15.91( 89.74%) 133. (0.00000) RY*(10) O 18 s( 0.03%)p25.76( 0.84%)d99.99( 99.13%) 134. (0.00648) BD*( 1) C 1 - H 2 ( 35.78%) 0.5981* C 1 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0037 0.0003 -0.7114 0.0135 -0.2915 0.0123 -0.3724 -0.0172 -0.0123 -0.0114 -0.0053 -0.0114 0.0076 ( 64.22%) -0.8014* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 0.0188 0.0059 0.0123 135. (0.00457) BD*( 1) C 1 - H 3 ( 36.68%) 0.6056* C 1 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0026 0.0004 0.6994 -0.0109 -0.3683 0.0126 -0.3305 -0.0202 0.0152 0.0096 -0.0054 -0.0096 0.0088 ( 63.32%) -0.7958* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0174 0.0079 0.0126 136. (0.00475) BD*( 1) C 1 - H 4 ( 36.71%) 0.6059* C 1 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 0.5120 0.0033 -0.0004 -0.0495 -0.0006 -0.8553 0.0079 0.0503 0.0260 0.0023 0.0000 0.0019 -0.0196 -0.0118 ( 63.29%) -0.7956* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0012 0.0222 -0.0060 137. (0.01839) BD*( 1) C 1 - N 16 ( 66.41%) 0.8149* C 1 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 0.0360 -0.0002 0.2158 0.0100 -0.8630 -0.0364 0.0004 -0.0027 -0.0165 -0.0020 0.0369 ( 33.59%) -0.5796* N 16 s( 25.42%)p 2.93( 74.55%)d 0.00( 0.03%) 0.0000 0.5041 -0.0022 0.0001 -0.0383 -0.0008 -0.2127 0.0001 0.8359 0.0007 0.0006 -0.0020 -0.0071 -0.0008 0.0159 138. (0.00662) BD*( 1) C 5 - H 6 ( 36.33%) 0.6027* C 5 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0034 0.0004 -0.6807 0.0126 -0.3031 -0.0200 -0.4216 0.0084 -0.0084 -0.0162 -0.0054 -0.0120 0.0020 ( 63.67%) -0.7980* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0020 0.0168 0.0110 0.0109 139. (0.00504) BD*( 1) C 5 - H 7 ( 36.87%) 0.6072* C 5 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 0.5113 0.0036 -0.0005 0.0480 -0.0027 0.1856 0.0243 -0.8370 0.0115 0.0002 -0.0023 -0.0048 0.0003 0.0225 ( 63.13%) -0.7946* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0005 -0.0092 0.0210 140. (0.00477) BD*( 1) C 5 - H 8 ( 36.39%) 0.6032* C 5 s( 26.48%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5146 -0.0029 0.0004 0.7303 -0.0137 -0.2939 -0.0203 -0.3380 0.0088 0.0087 0.0139 -0.0042 -0.0140 0.0053 ( 63.61%) -0.7976* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0180 0.0116 0.0080 141. (0.01906) BD*( 1) C 5 - N 16 ( 65.94%) 0.8120* C 5 s( 20.82%)p 3.80( 79.02%)d 0.01( 0.16%) 0.0003 0.4556 -0.0238 0.0025 0.0007 -0.0008 -0.8845 -0.0377 0.0806 0.0038 -0.0002 -0.0002 -0.0062 -0.0344 -0.0197 ( 34.06%) -0.5836* N 16 s( 25.48%)p 2.92( 74.49%)d 0.00( 0.03%) 0.0000 0.5047 -0.0036 0.0001 0.0012 -0.0005 0.8588 0.0020 -0.0857 -0.0001 -0.0007 0.0003 -0.0031 -0.0153 -0.0088 142. (0.00514) BD*( 1) C 9 - H 10 ( 36.65%) 0.6054* C 9 s( 26.28%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 0.5126 0.0036 -0.0004 0.0571 -0.0227 0.2360 -0.0140 -0.8228 0.0011 0.0014 -0.0057 -0.0120 -0.0017 0.0186 ( 63.35%) -0.7959* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0026 -0.0042 0.0225 143. (0.00520) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.30%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 0.5129 0.0037 -0.0004 0.0434 -0.0224 -0.8531 0.0045 0.0783 -0.0137 -0.0052 0.0002 -0.0055 -0.0187 -0.0107 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 0.0028 0.0228 0.0000 144. (0.00456) BD*( 1) C 9 - H 12 ( 36.30%) 0.6025* C 9 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 -0.5143 -0.0028 0.0004 0.7155 0.0064 -0.3060 0.0159 -0.3589 0.0190 0.0125 0.0146 -0.0072 -0.0085 0.0035 ( 63.70%) -0.7981* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0211 0.0059 0.0069 145. (0.01703) BD*( 1) C 9 - N 16 ( 65.93%) 0.8120* C 9 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) -0.0003 -0.4576 0.0232 -0.0025 -0.6926 -0.0275 -0.3484 -0.0156 -0.4314 -0.0197 -0.0212 -0.0262 -0.0136 -0.0161 0.0060 ( 34.07%) -0.5837* N 16 s( 25.64%)p 2.90( 74.32%)d 0.00( 0.03%) 0.0000 -0.5064 0.0026 0.0000 0.6710 0.0027 0.3387 -0.0002 0.4222 -0.0002 -0.0094 -0.0122 -0.0061 -0.0075 0.0027 146. (0.02207) BD*( 1) C 13 - H 14 ( 37.08%) 0.6089* C 13 s( 27.90%)p 2.58( 72.04%)d 0.00( 0.06%) -0.0002 0.5281 0.0120 0.0000 -0.0359 0.0295 -0.8367 0.0144 0.1330 -0.0169 0.0051 -0.0013 -0.0082 -0.0213 -0.0090 ( 62.92%) -0.7932* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0046 -0.0016 0.0232 -0.0020 147. (0.01893) BD*( 1) C 13 - H 15 ( 37.67%) 0.6137* C 13 s( 28.25%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 0.5312 0.0173 -0.0002 0.0074 0.0157 0.2046 -0.0247 -0.8210 0.0096 -0.0006 0.0025 -0.0120 -0.0030 0.0220 ( 62.33%) -0.7895* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0034 -0.0009 -0.0025 0.0234 148. (0.09003) BD*( 1) C 13 - N 16 ( 67.28%) 0.8202* C 13 s( 20.27%)p 3.92( 79.55%)d 0.01( 0.18%) 0.0003 0.4500 -0.0134 -0.0006 -0.7170 -0.0206 0.3732 0.0078 0.3763 0.0036 -0.0250 -0.0245 0.0101 0.0183 -0.0105 ( 32.72%) -0.5720* N 16 s( 23.46%)p 3.26( 76.51%)d 0.00( 0.03%) 0.0000 0.4844 0.0026 0.0002 0.7401 -0.0032 -0.3194 0.0016 -0.3394 0.0026 -0.0094 -0.0104 0.0043 0.0087 -0.0047 149. (0.00724) BD*( 1) C 13 - O 18 ( 66.10%) 0.8130* C 13 s( 23.71%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0507 0.0000 0.6917 0.0486 0.3404 0.0033 0.4041 0.0230 0.0286 0.0312 0.0157 0.0183 -0.0078 ( 33.90%) -0.5822* O 18 s( 32.28%)p 2.10( 67.64%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 -0.6521 -0.0052 -0.2757 -0.0071 -0.4184 -0.0001 0.0061 0.0232 0.0014 0.0135 0.0058 150. (0.00587) BD*( 1) H 17 - O 18 ( 76.27%) 0.8733* H 17 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0032 -0.0271 -0.0321 0.0228 ( 23.73%) -0.4872* O 18 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) -0.0002 0.4698 -0.0156 0.0014 0.4315 0.0283 0.6252 0.0165 -0.4473 0.0090 0.0049 -0.0037 -0.0223 -0.0095 0.0106 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 ======================================================================================== 13. BD ( 1) C 13 - H 14 81.9 266.0 82.0 269.6 3.6 -- -- -- 14. BD ( 1) C 13 - H 15 167.5 97.7 167.4 82.7 3.3 -- -- -- 15. BD ( 1) C 13 - N 16 67.1 155.9 65.4 152.7 3.4 -- -- -- 16. BD ( 1) C 13 - O 18 61.2 24.0 62.4 24.9 1.5 120.3 203.3 1.6 17. BD ( 1) H 17 - O 18 57.5 236.3 -- -- -- 119.0 54.4 3.8 24. LP ( 1) O 18 -- -- 30.1 320.2 -- -- -- -- 25. LP ( 2) O 18 -- -- 62.4 128.9 -- -- -- -- 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 /145. BD*( 1) C 9 - N 16 2.75 0.77 0.041 2. BD ( 1) C 1 - H 3 /148. BD*( 1) C 13 - N 16 2.62 0.72 0.040 3. BD ( 1) C 1 - H 4 /141. BD*( 1) C 5 - N 16 2.67 0.77 0.041 4. BD ( 1) C 1 - N 16 / 49. RY*( 2) C 5 0.93 1.60 0.034 4. BD ( 1) C 1 - N 16 / 70. RY*( 1) C 9 0.86 1.60 0.033 4. BD ( 1) C 1 - N 16 / 92. RY*( 1) C 13 0.78 1.78 0.033 4. BD ( 1) C 1 - N 16 /139. BD*( 1) C 5 - H 7 1.15 1.17 0.033 4. BD ( 1) C 1 - N 16 /141. BD*( 1) C 5 - N 16 0.67 0.97 0.023 4. BD ( 1) C 1 - N 16 /142. BD*( 1) C 9 - H 10 1.14 1.18 0.033 4. BD ( 1) C 1 - N 16 /145. BD*( 1) C 9 - N 16 0.66 0.97 0.023 4. BD ( 1) C 1 - N 16 /147. BD*( 1) C 13 - H 15 0.77 1.16 0.027 5. BD ( 1) C 5 - H 6 /145. BD*( 1) C 9 - N 16 2.77 0.78 0.042 6. BD ( 1) C 5 - H 7 /137. BD*( 1) C 1 - N 16 2.65 0.78 0.041 7. BD ( 1) C 5 - H 8 /148. BD*( 1) C 13 - N 16 2.70 0.73 0.040 8. BD ( 1) C 5 - N 16 / 27. RY*( 2) C 1 0.92 1.59 0.034 8. BD ( 1) C 5 - N 16 / 70. RY*( 1) C 9 1.06 1.61 0.037 8. BD ( 1) C 5 - N 16 / 94. RY*( 3) C 13 1.12 1.69 0.039 8. BD ( 1) C 5 - N 16 /136. BD*( 1) C 1 - H 4 1.05 1.19 0.032 8. BD ( 1) C 5 - N 16 /137. BD*( 1) C 1 - N 16 0.67 0.98 0.023 8. BD ( 1) C 5 - N 16 /143. BD*( 1) C 9 - H 11 1.11 1.18 0.032 8. BD ( 1) C 5 - N 16 /145. BD*( 1) C 9 - N 16 0.65 0.98 0.023 8. BD ( 1) C 5 - N 16 /146. BD*( 1) C 13 - H 14 0.64 1.19 0.025 9. BD ( 1) C 9 - H 10 /137. BD*( 1) C 1 - N 16 2.69 0.78 0.041 10. BD ( 1) C 9 - H 11 /141. BD*( 1) C 5 - N 16 2.74 0.78 0.041 11. BD ( 1) C 9 - H 12 /148. BD*( 1) C 13 - N 16 2.59 0.73 0.040 12. BD ( 1) C 9 - N 16 / 27. RY*( 2) C 1 1.01 1.59 0.036 12. BD ( 1) C 9 - N 16 / 49. RY*( 2) C 5 0.99 1.60 0.036 12. BD ( 1) C 9 - N 16 /134. BD*( 1) C 1 - H 2 1.01 1.21 0.031 12. BD ( 1) C 9 - N 16 /137. BD*( 1) C 1 - N 16 0.68 0.98 0.023 12. BD ( 1) C 9 - N 16 /138. BD*( 1) C 5 - H 6 1.09 1.19 0.032 12. BD ( 1) C 9 - N 16 /141. BD*( 1) C 5 - N 16 0.68 0.98 0.023 12. BD ( 1) C 9 - N 16 /149. BD*( 1) C 13 - O 18 1.68 1.06 0.038 13. BD ( 1) C 13 - H 14 /124. RY*( 1) O 18 1.02 1.73 0.038 13. BD ( 1) C 13 - H 14 /141. BD*( 1) C 5 - N 16 2.58 0.79 0.040 13. BD ( 1) C 13 - H 14 /150. BD*( 1) H 17 - O 18 2.22 1.01 0.042 14. BD ( 1) C 13 - H 15 /124. RY*( 1) O 18 0.51 1.74 0.027 14. BD ( 1) C 13 - H 15 /137. BD*( 1) C 1 - N 16 2.32 0.80 0.039 15. BD ( 1) C 13 - N 16 / 26. RY*( 1) C 1 1.22 1.54 0.039 15. BD ( 1) C 13 - N 16 / 48. RY*( 1) C 5 1.16 1.51 0.038 15. BD ( 1) C 13 - N 16 / 71. RY*( 2) C 9 1.29 1.57 0.040 15. BD ( 1) C 13 - N 16 /125. RY*( 2) O 18 0.55 1.80 0.028 15. BD ( 1) C 13 - N 16 /135. BD*( 1) C 1 - H 3 1.19 1.16 0.033 15. BD ( 1) C 13 - N 16 /137. BD*( 1) C 1 - N 16 0.57 0.95 0.021 15. BD ( 1) C 13 - N 16 /140. BD*( 1) C 5 - H 8 1.23 1.16 0.034 15. BD ( 1) C 13 - N 16 /141. BD*( 1) C 5 - N 16 0.55 0.95 0.020 15. BD ( 1) C 13 - N 16 /144. BD*( 1) C 9 - H 12 1.18 1.16 0.033 16. BD ( 1) C 13 - O 18 /145. BD*( 1) C 9 - N 16 0.97 1.14 0.030 17. BD ( 1) H 17 - O 18 / 92. RY*( 1) C 13 0.96 1.78 0.037 17. BD ( 1) H 17 - O 18 / 93. RY*( 2) C 13 0.86 1.92 0.036 17. BD ( 1) H 17 - O 18 /146. BD*( 1) C 13 - H 14 1.85 1.18 0.042 17. BD ( 1) H 17 - O 18 /147. BD*( 1) C 13 - H 15 0.63 1.17 0.024 17. BD ( 1) H 17 - O 18 /148. BD*( 1) C 13 - N 16 0.51 0.93 0.020 18. CR ( 1) C 1 / 36. RY*( 1) H 2 0.61 10.80 0.073 18. CR ( 1) C 1 / 40. RY*( 1) H 3 0.52 10.76 0.067 18. CR ( 1) C 1 / 44. RY*( 1) H 4 0.52 10.76 0.067 18. CR ( 1) C 1 /117. RY*( 8) N 16 0.78 11.24 0.084 19. CR ( 1) C 5 / 58. RY*( 1) H 6 0.57 10.79 0.070 19. CR ( 1) C 5 / 62. RY*( 1) H 7 0.51 10.76 0.066 19. CR ( 1) C 5 / 66. RY*( 1) H 8 0.54 10.76 0.068 20. CR ( 1) C 9 / 80. RY*( 1) H 10 0.52 10.76 0.067 20. CR ( 1) C 9 / 84. RY*( 1) H 11 0.53 10.77 0.068 20. CR ( 1) C 9 / 88. RY*( 1) H 12 0.54 10.76 0.068 21. CR ( 1) C 13 /118. RY*( 9) N 16 0.54 11.21 0.069 21. CR ( 1) C 13 /149. BD*( 1) C 13 - O 18 0.52 10.51 0.066 21. CR ( 1) C 13 /150. BD*( 1) H 17 - O 18 0.54 10.65 0.068 22. CR ( 1) N 16 / 28. RY*( 3) C 1 0.85 15.33 0.102 22. CR ( 1) N 16 / 50. RY*( 3) C 5 0.89 15.31 0.104 22. CR ( 1) N 16 / 72. RY*( 3) C 9 0.78 15.38 0.098 23. CR ( 1) O 18 / 92. RY*( 1) C 13 0.89 20.04 0.120 23. CR ( 1) O 18 / 93. RY*( 2) C 13 0.59 20.18 0.097 23. CR ( 1) O 18 / 94. RY*( 3) C 13 0.91 19.94 0.121 24. LP ( 1) O 18 / 92. RY*( 1) C 13 0.89 1.64 0.034 24. LP ( 1) O 18 / 93. RY*( 2) C 13 0.66 1.78 0.031 24. LP ( 1) O 18 / 94. RY*( 3) C 13 0.70 1.54 0.030 24. LP ( 1) O 18 / 95. RY*( 4) C 13 0.73 2.45 0.038 24. LP ( 1) O 18 /122. RY*( 3) H 17 0.62 2.60 0.036 24. LP ( 1) O 18 /146. BD*( 1) C 13 - H 14 1.21 1.04 0.032 24. LP ( 1) O 18 /147. BD*( 1) C 13 - H 15 3.98 1.03 0.057 25. LP ( 2) O 18 / 92. RY*( 1) C 13 0.69 1.37 0.028 25. LP ( 2) O 18 / 93. RY*( 2) C 13 0.70 1.51 0.030 25. LP ( 2) O 18 / 97. RY*( 6) C 13 0.96 1.84 0.038 25. LP ( 2) O 18 /120. RY*( 1) H 17 1.00 1.77 0.038 25. LP ( 2) O 18 /121. RY*( 2) H 17 1.02 2.32 0.045 25. LP ( 2) O 18 /145. BD*( 1) C 9 - N 16 0.58 0.56 0.016 25. LP ( 2) O 18 /146. BD*( 1) C 13 - H 14 2.98 0.77 0.043 25. LP ( 2) O 18 /147. BD*( 1) C 13 - H 15 0.82 0.75 0.023 25. LP ( 2) O 18 /148. BD*( 1) C 13 - N 16 18.96 0.51 0.088 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) C 1 - H 2 1.99056 -0.69940 145(v) 2. BD ( 1) C 1 - H 3 1.99048 -0.70343 148(v) 3. BD ( 1) C 1 - H 4 1.99082 -0.70257 141(v) 4. BD ( 1) C 1 - N 16 1.98442 -0.89993 139(v),142(v),49(v),70(v) 92(v),147(v),141(g),145(g) 5. BD ( 1) C 5 - H 6 1.99097 -0.70873 145(v) 6. BD ( 1) C 5 - H 7 1.99112 -0.71040 137(v) 7. BD ( 1) C 5 - H 8 1.99046 -0.70830 148(v) 8. BD ( 1) C 5 - N 16 1.98525 -0.90703 94(v),143(v),70(v),136(v) 27(v),137(g),145(g),146(v) 9. BD ( 1) C 9 - H 10 1.99083 -0.71068 137(v) 10. BD ( 1) C 9 - H 11 1.99060 -0.70996 141(v) 11. BD ( 1) C 9 - H 12 1.99029 -0.70906 148(v) 12. BD ( 1) C 9 - N 16 1.98455 -0.90896 149(v),138(v),27(v),134(v) 49(v),141(g),137(g) 13. BD ( 1) C 13 - H 14 1.98441 -0.71933 141(v),150(v),124(v) 14. BD ( 1) C 13 - H 15 1.99025 -0.73190 137(v),124(v) 15. BD ( 1) C 13 - N 16 1.98194 -0.87661 71(v),140(v),26(v),135(v) 144(v),48(v),137(g),141(g) 125(v) 16. BD ( 1) C 13 - O 18 1.99697 -1.06963 145(v) 17. BD ( 1) H 17 - O 18 1.98889 -0.90666 146(v),92(v),93(v),147(v) 148(v) 18. CR ( 1) C 1 1.99946 -10.28087 117(v),36(v),40(v),44(v) 19. CR ( 1) C 5 1.99946 -10.28732 58(v),66(v),62(v) 20. CR ( 1) C 9 1.99946 -10.28937 88(v),84(v),80(v) 21. CR ( 1) C 13 1.99939 -10.36050 118(v),150(v),149(g) 22. CR ( 1) N 16 1.99949 -14.46991 50(v),28(v),72(v) 23. CR ( 1) O 18 1.99981 -19.16074 94(v),92(v),93(v) 24. LP ( 1) O 18 1.97911 -0.76070 147(v),146(v),92(v),95(v) 94(v),93(v),122(v) 25. LP ( 2) O 18 1.90250 -0.48931 148(v),146(v),121(v),120(v) 97(v),147(v),93(v),92(v) 145(r) 26. RY*( 1) C 1 0.00335 0.66782 27. RY*( 2) C 1 0.00310 0.68259 28. RY*( 3) C 1 0.00162 0.86303 29. RY*( 4) C 1 0.00031 0.96054 30. RY*( 5) C 1 0.00004 2.12395 31. RY*( 6) C 1 0.00002 1.95623 32. RY*( 7) C 1 0.00002 1.84092 33. RY*( 8) C 1 0.00001 2.25695 34. RY*( 9) C 1 0.00001 2.13485 35. RY*( 10) C 1 0.00000 3.79683 36. RY*( 1) H 2 0.00105 0.52400 37. RY*( 2) H 2 0.00007 2.19445 38. RY*( 3) H 2 0.00005 2.18592 39. RY*( 4) H 2 0.00001 2.75600 40. RY*( 1) H 3 0.00050 0.47660 41. RY*( 2) H 3 0.00006 2.17392 42. RY*( 3) H 3 0.00005 2.16331 43. RY*( 4) H 3 0.00000 2.78935 44. RY*( 1) H 4 0.00051 0.48212 45. RY*( 2) H 4 0.00006 2.18108 46. RY*( 3) H 4 0.00005 2.16641 47. RY*( 4) H 4 0.00000 2.78145 48. RY*( 1) C 5 0.00365 0.63241 49. RY*( 2) C 5 0.00306 0.69552 50. RY*( 3) C 5 0.00152 0.84195 51. RY*( 4) C 5 0.00035 0.93852 52. RY*( 5) C 5 0.00005 2.03176 53. RY*( 6) C 5 0.00002 1.88245 54. RY*( 7) C 5 0.00001 2.11753 55. RY*( 8) C 5 0.00001 2.00948 56. RY*( 9) C 5 0.00002 2.43223 57. RY*( 10) C 5 0.00000 3.62511 58. RY*( 1) H 6 0.00140 0.50186 59. RY*( 2) H 6 0.00006 2.17608 60. RY*( 3) H 6 0.00005 2.16884 61. RY*( 4) H 6 0.00000 2.75928 62. RY*( 1) H 7 0.00053 0.47111 63. RY*( 2) H 7 0.00006 2.16615 64. RY*( 3) H 7 0.00005 2.15216 65. RY*( 4) H 7 0.00001 2.78008 66. RY*( 1) H 8 0.00050 0.47122 67. RY*( 2) H 8 0.00005 2.16763 68. RY*( 3) H 8 0.00006 2.17386 69. RY*( 4) H 8 0.00000 2.77516 70. RY*( 1) C 9 0.00303 0.69878 71. RY*( 2) C 9 0.00297 0.69450 72. RY*( 3) C 9 0.00116 0.91413 73. RY*( 4) C 9 0.00027 0.85774 74. RY*( 5) C 9 0.00003 1.92736 75. RY*( 6) C 9 0.00002 2.02572 76. RY*( 7) C 9 0.00001 2.11954 77. RY*( 8) C 9 0.00001 1.96120 78. RY*( 9) C 9 0.00001 2.14778 79. RY*( 10) C 9 0.00000 3.86104 80. RY*( 1) H 10 0.00058 0.47411 81. RY*( 2) H 10 0.00005 2.17187 82. RY*( 3) H 10 0.00005 2.16503 83. RY*( 4) H 10 0.00000 2.76845 84. RY*( 1) H 11 0.00058 0.47841 85. RY*( 2) H 11 0.00005 2.16900 86. RY*( 3) H 11 0.00005 2.16807 87. RY*( 4) H 11 0.00000 2.76816 88. RY*( 1) H 12 0.00055 0.46943 89. RY*( 2) H 12 0.00005 2.17318 90. RY*( 3) H 12 0.00005 2.17112 91. RY*( 4) H 12 0.00000 2.77390 92. RY*( 1) C 13 0.00540 0.87623 93. RY*( 2) C 13 0.00513 1.01709 94. RY*( 3) C 13 0.00279 0.78210 95. RY*( 4) C 13 0.00163 1.69193 96. RY*( 5) C 13 0.00103 1.61680 97. RY*( 6) C 13 0.00064 1.34813 98. RY*( 7) C 13 0.00011 2.44963 99. RY*( 8) C 13 0.00002 1.89923 100. RY*( 9) C 13 0.00001 1.97053 101. RY*( 10) C 13 0.00000 3.38876 102. RY*( 1) H 14 0.00124 0.49073 103. RY*( 2) H 14 0.00006 2.17440 104. RY*( 3) H 14 0.00003 2.26195 105. RY*( 4) H 14 0.00001 2.75043 106. RY*( 1) H 15 0.00100 0.47098 107. RY*( 2) H 15 0.00008 2.13110 108. RY*( 3) H 15 0.00004 2.26079 109. RY*( 4) H 15 0.00001 2.76435 110. RY*( 1) N 16 0.00128 1.23633 111. RY*( 2) N 16 0.00086 1.22379 112. RY*( 3) N 16 0.00068 1.71518 113. RY*( 4) N 16 0.00065 1.77894 114. RY*( 5) N 16 0.00058 2.04089 115. RY*( 6) N 16 0.00055 2.11027 116. RY*( 7) N 16 0.00042 1.94868 117. RY*( 8) N 16 0.00029 0.96208 118. RY*( 9) N 16 0.00020 0.84751 119. RY*( 10) N 16 0.00001 3.81439 120. RY*( 1) H 17 0.00123 1.27836 121. RY*( 2) H 17 0.00081 1.83569 122. RY*( 3) H 17 0.00064 1.84219 123. RY*( 4) H 17 0.00001 2.71614 124. RY*( 1) O 18 0.00185 1.01105 125. RY*( 2) O 18 0.00125 0.92571 126. RY*( 3) O 18 0.00015 1.39461 127. RY*( 4) O 18 0.00006 1.01346 128. RY*( 5) O 18 0.00000 3.53805 129. RY*( 6) O 18 0.00001 2.20255 130. RY*( 7) O 18 0.00000 2.09131 131. RY*( 8) O 18 0.00001 1.86830 132. RY*( 9) O 18 0.00001 1.89783 133. RY*( 10) O 18 0.00000 2.13584 134. BD*( 1) C 1 - H 2 0.00648 0.29792 135. BD*( 1) C 1 - H 3 0.00457 0.28456 136. BD*( 1) C 1 - H 4 0.00475 0.28339 137. BD*( 1) C 1 - N 16 0.01839 0.07072 138. BD*( 1) C 5 - H 6 0.00662 0.28329 139. BD*( 1) C 5 - H 7 0.00504 0.27345 140. BD*( 1) C 5 - H 8 0.00477 0.28046 141. BD*( 1) C 5 - N 16 0.01906 0.07152 142. BD*( 1) C 9 - H 10 0.00514 0.27585 143. BD*( 1) C 9 - H 11 0.00520 0.27728 144. BD*( 1) C 9 - H 12 0.00456 0.28036 145. BD*( 1) C 9 - N 16 0.01703 0.07165 146. BD*( 1) C 13 - H 14 0.02207 0.27809 147. BD*( 1) C 13 - H 15 0.01893 0.26437 148. BD*( 1) C 13 - N 16 0.09003 0.01898 149. BD*( 1) C 13 - O 18 0.00724 0.14642 150. BD*( 1) H 17 - O 18 0.00587 0.28901 ------------------------------- Total Lewis 49.69149 ( 99.3830%) Valence non-Lewis 0.24577 ( 0.4915%) Rydberg non-Lewis 0.06273 ( 0.1255%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1|UNPC-CHWS-LAP64|SP|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|MS408|06-Dec-20 12|0||# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||N(CH3)3(CH 2OH)+ optimisation||1,1|C,0,-0.46443115,0.35937498,-1.46398218|H,0,0.4 394834,-0.00275338,-1.95093142|H,0,-1.34991987,-0.10072908,-1.90258316 |H,0,-0.52632109,1.4447822,-1.54948549|C,0,-0.40141678,-1.50741155,0.1 4071598|H,0,0.45602175,-1.90954086,-0.3968606|H,0,-0.34554821,-1.76501 728,1.19966984|H,0,-1.3240261,-1.90209277,-0.28504888|C,0,-1.57107562, 0.58167022,0.73332409|H,0,-1.52072082,0.29116999,1.78351533|H,0,-1.537 81542,1.6681629,0.64297138|H,0,-2.49300213,0.20450245,0.29030621|C,0,0 .90494794,0.57485256,0.60296661|H,0,0.82868475,1.65414238,0.44949279|H ,0,0.87328583,0.33976663,1.67102771|N,0,-0.40030568,-0.00985568,-0.002 09871|H,0,2.45715075,-0.59258106,0.45957679|O,0,2.00459007,0.08603254, -0.05938831||Version=EM64W-G09RevC.01|State=1-A|HF=-289.3947144|RMSD=6 .046e-009|Dipole=-0.5785174,-0.3025785,0.5286125|Quadrupole=0.9176598, -0.304663,-0.6129968,-2.0713406,2.2915294,-0.2427979|PG=C01 [X(C4H12N1 O1)]||@ IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 01:22:37 2012.