Entering Link 1 = C:\G09W\l1.exe PID= 500. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 23-Mar-2012 ****************************************** %chk=H:\Computational Lab\Module 3\extra\ORTHO NBO MARCH.chk -------------------------------------------- # rhf/3-21g pop=(nbo,full) geom=connectivity -------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,116=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.36293 0.00534 0.76156 H -1.69892 0.31132 1.54724 H -3.38165 0.3141 0.91572 C -2.14246 -1.19743 0.10244 H -2.98095 -1.66315 -0.38216 C -0.88913 -1.7021 -0.18797 H -0.78812 -2.50422 -0.89157 C -1.63748 1.30513 -0.56804 H -2.0085 2.15584 -0.02038 H -2.25544 1.0407 -1.4027 C -0.25341 1.15963 -0.68361 H 0.19389 0.69608 -1.53736 C 0.58447 1.97112 0.16531 H 0.02225 2.59651 0.86301 O 1.80891 2.01174 0.1841 C 0.27304 -1.10585 0.22315 H 0.33088 -0.48949 1.09397 O 1.43238 -1.55108 -0.30292 C 2.69942 -1.01014 0.1751 H 3.45585 -1.50306 -0.41167 H 2.7181 0.05482 0.02572 H 2.83307 -1.24899 1.22306 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362926 0.005339 0.761564 2 1 0 -1.698922 0.311315 1.547239 3 1 0 -3.381645 0.314099 0.915724 4 6 0 -2.142458 -1.197427 0.102436 5 1 0 -2.980953 -1.663150 -0.382160 6 6 0 -0.889130 -1.702097 -0.187968 7 1 0 -0.788124 -2.504217 -0.891572 8 6 0 -1.637478 1.305128 -0.568035 9 1 0 -2.008499 2.155842 -0.020377 10 1 0 -2.255441 1.040695 -1.402705 11 6 0 -0.253407 1.159629 -0.683612 12 1 0 0.193887 0.696083 -1.537356 13 6 0 0.584473 1.971125 0.165309 14 1 0 0.022250 2.596508 0.863007 15 8 0 1.808911 2.011740 0.184099 16 6 0 0.273039 -1.105846 0.223150 17 1 0 0.330877 -0.489490 1.093966 18 8 0 1.432382 -1.551078 -0.302917 19 6 0 2.699419 -1.010143 0.175100 20 1 0 3.455852 -1.503059 -0.411674 21 1 0 2.718097 0.054816 0.025724 22 1 0 2.833073 -1.248991 1.223065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073223 0.000000 3 H 1.075587 1.797325 0.000000 4 C 1.389137 2.135529 2.117010 0.000000 5 H 2.115164 3.043797 2.398868 1.074619 0.000000 6 C 2.447248 2.778585 3.390547 1.381976 2.101179 7 H 3.392747 3.834655 4.235041 2.128374 2.403206 8 C 1.995886 2.337910 2.495156 2.639568 3.263457 9 H 2.315538 2.440397 2.480692 3.358190 3.957430 10 H 2.401578 3.089317 2.677946 2.699519 2.979708 11 C 2.805528 2.790313 3.613678 3.121233 3.936808 12 H 3.507058 3.639436 4.352923 3.425318 4.120687 13 C 3.592631 3.143022 4.363365 4.180888 5.120541 14 H 3.523282 2.941549 4.098619 4.433776 5.358578 15 O 4.665119 4.129708 5.509913 5.091045 6.063684 16 C 2.910830 2.765897 3.981535 2.420245 3.356405 17 H 2.758971 2.228638 3.802676 2.757116 3.811121 18 O 4.237915 4.086154 5.304605 3.615088 4.415470 19 C 5.196391 4.793164 6.267494 4.846043 5.744875 20 H 6.124535 5.805255 7.198292 5.630168 6.438864 21 H 5.134268 4.678766 6.169780 5.019860 5.966318 22 H 5.365140 4.804021 6.415639 5.100428 6.045756 6 7 8 9 10 6 C 0.000000 7 H 1.071754 0.000000 8 C 3.122159 3.916272 0.000000 9 H 4.020543 4.895350 1.077637 0.000000 10 H 3.296256 3.870488 1.071670 1.793143 0.000000 11 C 2.973093 3.708495 1.396488 2.124305 2.130582 12 H 2.957201 3.409296 2.159726 3.046740 2.477114 13 C 3.973521 4.798927 2.432779 2.606167 3.374830 14 H 4.518094 5.454599 2.543667 2.257985 3.569577 15 O 4.605480 5.319354 3.597582 3.825598 4.469880 16 C 1.369369 2.079451 3.176294 3.987898 3.693813 17 H 2.145271 3.041981 3.139637 3.703002 3.906901 18 O 2.329258 2.487094 4.201457 5.065644 4.639705 19 C 3.672643 3.941193 4.972062 5.676809 5.589816 20 H 4.355288 4.386793 5.818279 6.587853 6.330221 21 H 4.018022 4.436628 4.570214 5.172731 5.267679 22 H 4.006384 4.377253 5.451365 6.048128 6.166871 11 12 13 14 15 11 C 0.000000 12 H 1.069498 0.000000 13 C 1.442649 2.162721 0.000000 14 H 2.129000 3.066402 1.092695 0.000000 15 O 2.394195 2.702344 1.225255 1.998757 0.000000 16 C 2.496345 2.520435 3.093232 3.765599 3.475596 17 H 2.494146 2.889326 2.642223 3.109981 3.044437 18 O 3.214770 2.847357 3.652958 4.533247 3.615610 19 C 3.763572 3.481581 3.655276 4.544049 3.150375 20 H 4.574107 4.091919 4.543971 5.497353 3.926980 21 H 3.248631 3.037447 2.871249 3.798530 2.163621 22 H 4.354678 4.285853 4.067455 4.776843 3.572216 16 17 18 19 20 16 C 0.000000 17 H 1.068438 0.000000 18 O 1.348724 2.071609 0.000000 19 C 2.428742 2.593335 1.458250 0.000000 20 H 3.269721 3.613827 2.026959 1.076783 0.000000 21 H 2.713747 2.671372 2.083258 1.075546 1.778363 22 H 2.752107 2.618108 2.093277 1.083117 1.767704 21 22 21 H 0.000000 22 H 1.773911 0.000000 Stoichiometry C8H12O2 Framework group C1[X(C8H12O2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362926 0.005339 0.761564 2 1 0 -1.698922 0.311315 1.547239 3 1 0 -3.381645 0.314099 0.915724 4 6 0 -2.142458 -1.197427 0.102436 5 1 0 -2.980953 -1.663150 -0.382160 6 6 0 -0.889130 -1.702097 -0.187968 7 1 0 -0.788124 -2.504217 -0.891572 8 6 0 -1.637478 1.305128 -0.568035 9 1 0 -2.008499 2.155842 -0.020377 10 1 0 -2.255441 1.040695 -1.402705 11 6 0 -0.253407 1.159629 -0.683612 12 1 0 0.193887 0.696083 -1.537356 13 6 0 0.584473 1.971125 0.165309 14 1 0 0.022250 2.596508 0.863007 15 8 0 1.808911 2.011740 0.184098 16 6 0 0.273039 -1.105846 0.223150 17 1 0 0.330877 -0.489490 1.093966 18 8 0 1.432382 -1.551078 -0.302917 19 6 0 2.699419 -1.010143 0.175100 20 1 0 3.455852 -1.503059 -0.411674 21 1 0 2.718097 0.054816 0.025724 22 1 0 2.833073 -1.248991 1.223065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5627457 1.1583685 0.7274479 Standard basis: 3-21G (6D, 7F) There are 114 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 114 basis functions, 186 primitive gaussians, 114 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.8965040729 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 114 RedAO= T NBF= 114 NBsUse= 114 1.00D-06 NBFU= 114 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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) (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) 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. Keep R1 ints in memory in canonical form, NReq=22345845. SCF Done: E(RHF) = -456.951277999 A.U. after 16 cycles Convg = 0.7003D-08 -V/T = 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.49191 -20.42585 -11.27837 -11.25460 -11.21883 Alpha occ. eigenvalues -- -11.20062 -11.19788 -11.18361 -11.16726 -11.15160 Alpha occ. eigenvalues -- -1.41094 -1.36756 -1.12267 -1.05703 -1.01241 Alpha occ. eigenvalues -- -0.93960 -0.87190 -0.85498 -0.77556 -0.75466 Alpha occ. eigenvalues -- -0.70677 -0.66661 -0.64915 -0.64454 -0.63220 Alpha occ. eigenvalues -- -0.62649 -0.58866 -0.56026 -0.55167 -0.53427 Alpha occ. eigenvalues -- -0.52896 -0.52695 -0.50429 -0.48214 -0.46372 Alpha occ. eigenvalues -- -0.39261 -0.34077 -0.27444 Alpha virt. eigenvalues -- 0.07330 0.16933 0.21607 0.26093 0.26887 Alpha virt. eigenvalues -- 0.28887 0.30074 0.30978 0.32631 0.33408 Alpha virt. eigenvalues -- 0.34370 0.35561 0.36252 0.37774 0.39481 Alpha virt. eigenvalues -- 0.41290 0.42249 0.46736 0.52809 0.53492 Alpha virt. eigenvalues -- 0.56331 0.60032 0.62480 0.66935 0.85403 Alpha virt. eigenvalues -- 0.89188 0.92447 0.92656 0.94458 0.95000 Alpha virt. eigenvalues -- 0.96906 1.00080 1.01985 1.03288 1.04147 Alpha virt. eigenvalues -- 1.06158 1.08092 1.08855 1.10732 1.13711 Alpha virt. eigenvalues -- 1.16551 1.19413 1.20520 1.26248 1.29714 Alpha virt. eigenvalues -- 1.30141 1.30998 1.32240 1.33237 1.36394 Alpha virt. eigenvalues -- 1.37713 1.39797 1.40084 1.42998 1.44330 Alpha virt. eigenvalues -- 1.47269 1.49877 1.57290 1.58279 1.67100 Alpha virt. eigenvalues -- 1.72186 1.78404 1.89442 1.92363 1.92957 Alpha virt. eigenvalues -- 1.95497 1.96576 2.04846 2.10582 2.22230 Alpha virt. eigenvalues -- 2.29029 2.37568 2.46416 2.65349 3.53201 Alpha virt. eigenvalues -- 3.60677 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.49191 -20.42585 -11.27837 -11.25460 -11.21883 1 1 C 1S -0.00003 0.00005 -0.00201 0.00105 -0.00059 2 2S -0.00022 0.00038 -0.00190 0.00080 -0.00033 3 2PX -0.00054 0.00029 -0.00061 0.00040 -0.00023 4 2PY 0.00011 0.00025 0.00002 0.00008 -0.00008 5 2PZ 0.00005 0.00010 0.00011 -0.00001 -0.00003 6 3S -0.00081 -0.00164 0.00733 -0.00175 0.00253 7 3PX 0.00258 -0.00216 0.00277 -0.00261 0.00187 8 3PY -0.00024 -0.00056 -0.00112 -0.00032 -0.00152 9 3PZ 0.00003 -0.00079 -0.00173 0.00016 -0.00070 10 2 H 1S -0.00062 0.00020 -0.00053 0.00038 -0.00043 11 2S 0.00045 0.00162 -0.00151 0.00058 0.00036 12 3 H 1S 0.00029 -0.00007 -0.00027 -0.00016 0.00012 13 2S 0.00125 -0.00076 0.00096 -0.00082 0.00075 14 4 C 1S 0.00003 -0.00005 -0.00200 -0.00036 0.00084 15 2S -0.00005 -0.00034 -0.00123 -0.00029 0.00043 16 2PX -0.00055 -0.00010 -0.00112 -0.00016 -0.00017 17 2PY -0.00015 -0.00009 -0.00016 0.00008 0.00013 18 2PZ -0.00011 -0.00001 -0.00003 0.00010 0.00010 19 3S -0.00747 0.00128 -0.00204 0.00175 -0.00478 20 3PX -0.00312 0.00196 0.00134 0.00172 -0.00248 21 3PY 0.00241 0.00074 -0.00343 0.00013 -0.00229 22 3PZ 0.00097 0.00038 -0.00222 -0.00025 -0.00160 23 5 H 1S 0.00023 0.00020 -0.00025 0.00008 -0.00021 24 2S 0.00039 0.00053 0.00093 0.00034 -0.00075 25 6 C 1S 0.00008 0.00007 -0.00091 -0.00039 -0.00140 26 2S 0.00025 0.00039 -0.00351 -0.00035 -0.00119 27 2PX 0.00000 0.00004 -0.00159 0.00008 0.00033 28 2PY -0.00046 -0.00005 -0.00078 0.00001 -0.00021 29 2PZ -0.00040 -0.00001 -0.00087 0.00003 -0.00019 30 3S -0.00215 -0.00421 0.02624 0.00118 0.01285 31 3PX -0.01057 -0.00111 0.01460 0.00185 0.00343 32 3PY 0.00491 -0.00137 0.01007 0.00001 0.00577 33 3PZ 0.00511 -0.00087 0.00721 0.00050 0.00406 34 7 H 1S 0.00108 0.00008 -0.00073 -0.00004 0.00014 35 2S 0.00386 -0.00024 0.00330 -0.00018 0.00179 36 8 C 1S 0.00007 -0.00005 0.00109 -0.00408 0.00098 37 2S 0.00035 -0.00063 0.00122 -0.00223 0.00035 38 2PX -0.00008 -0.00115 -0.00023 -0.00125 0.00008 39 2PY 0.00016 -0.00041 -0.00030 -0.00031 0.00009 40 2PZ 0.00007 -0.00055 0.00007 -0.00061 0.00000 41 3S -0.00345 -0.00718 -0.00381 0.00142 -0.00164 42 3PX -0.00173 -0.00092 -0.00088 0.00234 -0.00097 43 3PY -0.00096 0.00233 0.00406 -0.00018 -0.00018 44 3PZ -0.00104 0.00312 -0.00135 0.00175 -0.00001 45 9 H 1S 0.00032 -0.00067 0.00001 -0.00052 0.00011 46 2S 0.00066 0.00006 -0.00064 -0.00009 0.00008 47 10 H 1S -0.00009 0.00063 0.00044 0.00004 0.00004 48 2S -0.00044 0.00201 0.00011 0.00193 -0.00015 49 11 C 1S -0.00003 0.00009 -0.00359 -0.00204 0.00065 50 2S -0.00003 0.00023 -0.00456 -0.00263 0.00037 51 2PX 0.00037 0.00089 -0.00071 -0.00014 0.00021 52 2PY -0.00058 -0.00034 0.00178 -0.00091 -0.00019 53 2PZ -0.00018 -0.00058 -0.00060 -0.00085 0.00014 54 3S 0.00249 -0.00015 0.01335 0.01957 -0.00023 55 3PX -0.00274 -0.01293 0.00336 0.00502 -0.00165 56 3PY 0.00268 0.00292 -0.00749 0.00941 0.00029 57 3PZ 0.00206 0.00442 0.00349 0.00970 -0.00071 58 12 H 1S 0.00070 0.00159 -0.00246 -0.00051 0.00014 59 2S 0.00048 0.00428 0.00013 0.00328 -0.00006 60 13 C 1S 0.00002 0.00009 0.00164 0.98675 -0.00073 61 2S 0.00018 0.00075 0.00098 0.09596 0.00006 62 2PX 0.00013 0.00189 0.00015 0.00059 -0.00003 63 2PY -0.00002 0.00061 -0.00009 -0.00022 -0.00031 64 2PZ 0.00007 0.00053 0.00024 0.00028 -0.00005 65 3S -0.00127 0.02080 -0.00568 -0.05713 -0.00054 66 3PX 0.00145 0.02402 -0.00132 0.01583 -0.00156 67 3PY -0.00005 -0.00410 0.00453 0.00467 -0.00039 68 3PZ -0.00005 -0.00476 0.00063 0.00330 -0.00040 69 14 H 1S 0.00020 0.00063 -0.00003 -0.00087 0.00004 70 2S 0.00036 0.00410 -0.00082 0.01364 0.00002 71 15 O 1S 0.00008 0.98374 -0.00005 0.00012 0.00003 72 2S 0.00006 0.09991 -0.00043 0.00121 0.00041 73 2PX -0.00003 -0.00447 0.00004 0.00048 0.00047 74 2PY 0.00002 -0.00041 0.00008 0.00022 -0.00049 75 2PZ 0.00004 -0.00021 -0.00005 0.00019 -0.00008 76 3S -0.00048 -0.05569 0.00236 -0.00259 -0.00024 77 3PX 0.00025 0.01520 -0.00086 0.00438 -0.00194 78 3PY -0.00010 0.00163 -0.00079 -0.00100 0.00184 79 3PZ -0.00012 0.00108 0.00008 -0.00088 0.00027 80 16 C 1S -0.00047 -0.00012 0.98723 -0.00138 0.00181 81 2S -0.00128 -0.00075 0.09876 0.00039 -0.00061 82 2PX 0.00177 0.00010 0.00008 -0.00016 -0.00131 83 2PY -0.00012 0.00017 0.00110 -0.00048 -0.00055 84 2PZ 0.00009 0.00001 -0.00053 0.00027 -0.00036 85 3S 0.01833 0.00486 -0.07364 -0.00443 -0.00370 86 3PX 0.01038 -0.00147 0.01445 0.00153 0.01255 87 3PY -0.00888 -0.00079 -0.00122 0.00110 0.00478 88 3PZ -0.01056 -0.00052 0.00146 -0.00147 0.00362 89 17 H 1S 0.00027 0.00051 -0.00050 -0.00124 -0.00100 90 2S 0.00235 -0.00204 0.01458 0.00480 -0.00232 91 18 O 1S 0.98368 -0.00007 0.00003 0.00000 -0.00009 92 2S 0.09990 0.00003 0.00079 0.00010 0.00043 93 2PX -0.00069 -0.00008 -0.00023 -0.00003 0.00076 94 2PY 0.00252 -0.00009 0.00020 0.00013 0.00067 95 2PZ 0.00257 -0.00001 0.00051 -0.00005 0.00064 96 3S -0.05252 -0.00022 0.00248 -0.00013 0.00406 97 3PX 0.00404 0.00069 -0.00018 0.00010 0.00171 98 3PY -0.00627 0.00041 -0.00080 -0.00048 -0.00120 99 3PZ -0.00631 0.00003 -0.00216 0.00030 -0.00135 100 19 C 1S -0.00059 0.00009 -0.00201 0.00078 0.98727 101 2S -0.00188 0.00071 -0.00124 0.00033 0.09985 102 2PX -0.00193 0.00007 0.00043 -0.00006 -0.00105 103 2PY -0.00047 0.00031 -0.00003 0.00004 0.00009 104 2PZ -0.00032 -0.00006 -0.00008 0.00002 0.00018 105 3S 0.01266 -0.00279 0.00256 -0.00067 -0.07070 106 3PX -0.00412 0.00005 -0.00226 0.00037 0.00000 107 3PY -0.00196 -0.00145 0.00044 -0.00027 -0.00331 108 3PZ -0.00206 0.00050 0.00116 -0.00018 -0.00193 109 20 H 1S -0.00108 0.00018 0.00025 -0.00001 -0.00083 110 2S -0.00180 0.00009 0.00053 -0.00015 0.01328 111 21 H 1S -0.00102 -0.00056 -0.00047 -0.00013 -0.00091 112 2S -0.00160 0.00297 -0.00016 0.00056 0.01812 113 22 H 1S -0.00092 0.00009 -0.00035 0.00020 -0.00025 114 2S -0.00143 0.00000 -0.00108 -0.00019 0.01484 6 7 8 9 10 O O O O O Eigenvalues -- -11.20062 -11.19788 -11.18361 -11.16726 -11.15160 1 1 C 1S -0.01055 -0.00288 0.98762 0.00612 0.00307 2 2S -0.00555 -0.00273 0.10291 0.00028 -0.00010 3 2PX -0.00029 -0.00020 0.00064 -0.00034 -0.00068 4 2PY 0.00034 0.00101 0.00066 0.00096 -0.00017 5 2PZ -0.00014 0.00021 -0.00081 0.00057 0.00054 6 3S 0.01651 0.02503 -0.08870 -0.00609 -0.00069 7 3PX 0.00553 0.00606 -0.00491 -0.00304 0.00157 8 3PY 0.00496 -0.01207 0.00484 0.00110 -0.00078 9 3PZ -0.00576 -0.00492 0.00778 0.00006 -0.00126 10 2 H 1S -0.00190 -0.00169 0.00039 0.00062 -0.00026 11 2S -0.00113 -0.00002 0.01469 0.00056 0.00051 12 3 H 1S -0.00080 -0.00043 0.00002 -0.00021 -0.00004 13 2S -0.00053 0.00157 0.01330 0.00040 0.00203 14 4 C 1S -0.07986 0.98402 0.00172 0.00577 -0.00001 15 2S -0.00953 0.09940 -0.00242 -0.00348 0.00004 16 2PX -0.00021 0.00076 0.00032 -0.00162 0.00023 17 2PY -0.00108 0.00119 -0.00104 0.00019 -0.00022 18 2PZ 0.00011 -0.00022 -0.00102 -0.00006 0.00011 19 3S 0.00470 -0.08531 0.02580 0.02963 0.00247 20 3PX -0.00015 -0.01331 -0.00186 0.01829 0.00113 21 3PY -0.00111 -0.00937 0.01660 0.00127 -0.00076 22 3PZ -0.00121 -0.00305 0.00928 0.00148 -0.00077 23 5 H 1S 0.00007 -0.00168 -0.00075 -0.00021 -0.00007 24 2S -0.00214 0.00901 0.00240 0.00382 -0.00037 25 6 C 1S -0.00073 -0.00653 -0.00611 0.98713 0.00195 26 2S -0.00004 -0.00479 -0.00111 0.09978 0.00042 27 2PX 0.00006 0.00124 0.00054 0.00027 -0.00057 28 2PY -0.00012 -0.00097 -0.00057 0.00141 -0.00018 29 2PZ 0.00018 -0.00074 -0.00039 0.00042 0.00013 30 3S 0.00060 0.03171 -0.00185 -0.08927 -0.00469 31 3PX 0.00166 -0.01046 -0.00400 -0.00166 0.00202 32 3PY 0.00102 0.01265 -0.00269 -0.01596 -0.00456 33 3PZ 0.00023 0.00774 -0.00148 -0.00915 -0.00212 34 7 H 1S 0.00015 -0.00033 -0.00038 -0.00183 -0.00032 35 2S 0.00006 0.00368 0.00031 0.00842 -0.00162 36 8 C 1S 0.98441 0.07956 0.00899 0.00125 0.00244 37 2S 0.10205 0.00644 -0.00378 -0.00013 -0.00295 38 2PX -0.00046 0.00023 -0.00006 -0.00024 -0.00098 39 2PY -0.00093 0.00177 -0.00023 0.00021 0.00007 40 2PZ 0.00109 0.00032 0.00002 -0.00010 0.00000 41 3S -0.08505 -0.00270 0.01633 -0.00049 0.02625 42 3PX -0.00583 0.00096 -0.00426 0.00050 0.01486 43 3PY 0.00436 -0.00754 -0.00640 0.00104 0.00071 44 3PZ -0.00348 -0.00370 0.00647 0.00200 0.00208 45 9 H 1S 0.00046 0.00043 -0.00169 -0.00029 -0.00145 46 2S 0.01378 0.00583 -0.00147 -0.00055 -0.00102 47 10 H 1S 0.00021 -0.00176 -0.00174 0.00029 -0.00073 48 2S 0.01362 0.00070 -0.00076 0.00072 0.00197 49 11 C 1S -0.00291 -0.00015 -0.00309 -0.00182 0.98752 50 2S -0.00351 0.00000 -0.00076 -0.00002 0.10212 51 2PX 0.00110 0.00004 0.00079 0.00051 -0.00023 52 2PY -0.00014 -0.00014 -0.00017 0.00091 -0.00037 53 2PZ -0.00025 -0.00014 -0.00033 0.00028 0.00139 54 3S 0.02424 -0.00055 0.00074 -0.00356 -0.08903 55 3PX -0.01579 0.00272 0.00042 -0.00346 0.00359 56 3PY -0.00046 0.00283 0.00333 -0.00395 -0.00631 57 3PZ 0.00194 0.00182 0.00052 -0.00322 -0.01158 58 12 H 1S -0.00110 0.00036 0.00031 -0.00067 -0.00071 59 2S 0.00150 0.00041 0.00055 0.00007 0.01013 60 13 C 1S 0.00371 0.00063 -0.00085 0.00025 0.00156 61 2S -0.00126 -0.00015 0.00052 -0.00047 -0.00294 62 2PX 0.00075 0.00021 -0.00022 -0.00014 0.00042 63 2PY 0.00038 -0.00002 -0.00017 -0.00006 0.00019 64 2PZ 0.00027 0.00004 0.00008 0.00006 0.00045 65 3S 0.00183 -0.00210 -0.00189 0.00549 0.02836 66 3PX -0.00205 -0.00107 0.00254 -0.00077 -0.01014 67 3PY -0.00134 0.00115 0.00092 -0.00186 -0.00871 68 3PZ -0.00148 0.00134 0.00075 -0.00254 -0.00828 69 14 H 1S -0.00044 -0.00017 0.00054 -0.00004 -0.00134 70 2S 0.00045 -0.00081 -0.00058 0.00050 -0.00016 71 15 O 1S -0.00005 -0.00003 0.00003 0.00002 0.00003 72 2S -0.00055 -0.00026 0.00027 0.00016 -0.00003 73 2PX 0.00017 0.00003 -0.00003 -0.00002 0.00007 74 2PY 0.00001 0.00002 0.00007 -0.00002 -0.00008 75 2PZ 0.00006 0.00002 0.00000 -0.00008 -0.00008 76 3S 0.00179 0.00125 -0.00130 -0.00081 -0.00039 77 3PX -0.00079 -0.00041 0.00033 0.00038 0.00099 78 3PY 0.00000 -0.00019 -0.00029 0.00024 0.00122 79 3PZ -0.00011 -0.00019 -0.00007 0.00051 0.00117 80 16 C 1S -0.00096 0.00183 0.00159 0.00043 0.00246 81 2S 0.00081 -0.00068 -0.00124 -0.00339 -0.00385 82 2PX -0.00037 0.00092 0.00049 0.00152 0.00078 83 2PY 0.00019 0.00014 -0.00064 0.00093 -0.00188 84 2PZ -0.00003 0.00017 -0.00011 0.00047 0.00014 85 3S -0.00275 -0.00532 0.00637 0.03087 0.01147 86 3PX 0.00291 0.00280 -0.00404 -0.01758 -0.00474 87 3PY -0.00075 0.00069 0.00150 -0.00614 0.00887 88 3PZ 0.00053 0.00038 0.00026 -0.00375 0.00035 89 17 H 1S 0.00055 0.00014 -0.00057 -0.00136 -0.00228 90 2S -0.00074 -0.00034 -0.00163 0.00052 -0.00240 91 18 O 1S 0.00002 -0.00002 -0.00001 0.00003 0.00000 92 2S 0.00014 -0.00023 -0.00017 0.00001 0.00008 93 2PX -0.00002 0.00029 0.00012 0.00022 -0.00005 94 2PY -0.00007 0.00016 0.00008 -0.00009 0.00046 95 2PZ 0.00006 0.00004 -0.00004 -0.00001 -0.00022 96 3S -0.00080 0.00048 0.00080 -0.00047 0.00082 97 3PX 0.00019 -0.00135 -0.00062 0.00012 0.00016 98 3PY 0.00020 -0.00066 -0.00035 0.00059 -0.00206 99 3PZ -0.00037 -0.00022 0.00020 0.00016 0.00096 100 19 C 1S -0.00085 -0.00086 0.00048 0.00109 -0.00060 101 2S 0.00009 -0.00004 -0.00019 -0.00069 0.00021 102 2PX 0.00002 -0.00015 0.00007 0.00029 -0.00024 103 2PY 0.00000 -0.00007 -0.00005 -0.00012 0.00008 104 2PZ 0.00002 -0.00005 -0.00005 -0.00015 0.00001 105 3S -0.00072 0.00049 0.00076 0.00198 -0.00019 106 3PX 0.00009 -0.00006 -0.00071 -0.00225 0.00039 107 3PY -0.00032 -0.00016 0.00028 0.00076 0.00011 108 3PZ -0.00002 -0.00028 0.00007 0.00104 -0.00051 109 20 H 1S 0.00003 -0.00006 0.00000 0.00008 0.00002 110 2S -0.00004 -0.00019 0.00025 0.00105 -0.00034 111 21 H 1S -0.00014 -0.00006 -0.00008 -0.00038 0.00009 112 2S 0.00083 0.00006 -0.00033 -0.00024 -0.00041 113 22 H 1S 0.00007 0.00000 -0.00014 -0.00035 -0.00002 114 2S -0.00005 0.00001 0.00015 -0.00034 0.00066 11 12 13 14 15 O O O O O Eigenvalues -- -1.41094 -1.36756 -1.12267 -1.05703 -1.01241 1 1 C 1S -0.00080 -0.00061 -0.09548 -0.00837 -0.11470 2 2S 0.00225 -0.00044 0.09912 0.01242 0.11080 3 2PX 0.00259 -0.00052 0.02117 0.00295 -0.00537 4 2PY -0.00128 -0.00044 -0.05247 0.03046 -0.05240 5 2PZ -0.00057 -0.00054 -0.02859 -0.00305 -0.01657 6 3S 0.00293 0.00514 0.21356 0.01701 0.30233 7 3PX -0.01082 0.00741 0.00444 -0.00548 0.00063 8 3PY 0.00132 0.00244 -0.00310 0.00347 -0.00533 9 3PZ 0.00058 0.00334 -0.00619 0.00486 -0.01213 10 2 H 1S 0.00244 -0.00008 0.04603 0.01213 0.05449 11 2S -0.00026 -0.00568 0.00005 0.00206 -0.00079 12 3 H 1S -0.00065 0.00041 0.03817 0.00824 0.06144 13 2S -0.00586 0.00240 -0.00623 0.00083 0.00860 14 4 C 1S -0.00311 0.00001 -0.13259 0.04259 -0.08801 15 2S 0.00380 0.00101 0.14748 -0.04659 0.09167 16 2PX 0.00594 0.00018 0.05164 -0.03393 -0.04198 17 2PY 0.00049 0.00047 0.02797 0.02116 0.06206 18 2PZ 0.00003 0.00001 0.00832 0.00642 0.03077 19 3S 0.03546 -0.00530 0.26043 -0.08907 0.22221 20 3PX 0.01235 -0.00725 0.00609 -0.00037 0.01172 21 3PY -0.00970 -0.00097 0.00820 0.00670 0.01539 22 3PZ -0.00380 -0.00001 -0.00392 0.00343 0.00245 23 5 H 1S 0.00000 -0.00040 0.05480 -0.01994 0.05097 24 2S -0.00363 -0.00148 -0.00360 0.00295 0.01418 25 6 C 1S -0.01809 0.00020 -0.12484 0.07295 0.05511 26 2S 0.02100 -0.00126 0.13639 -0.07812 -0.05570 27 2PX 0.01984 -0.00073 -0.01721 -0.00465 -0.10409 28 2PY 0.00742 0.00007 0.05339 -0.01799 -0.00815 29 2PZ 0.00461 -0.00019 0.02807 -0.01427 -0.00606 30 3S 0.00430 0.01047 0.26073 -0.17193 -0.16864 31 3PX 0.03472 -0.00104 -0.00144 -0.00703 -0.01917 32 3PY -0.02329 0.00594 0.01991 -0.00688 -0.01666 33 3PZ -0.02294 0.00337 0.00798 -0.00424 -0.00392 34 7 H 1S 0.00346 -0.00011 0.04881 -0.03402 -0.03165 35 2S -0.01252 0.00192 -0.00370 -0.00051 -0.00665 36 8 C 1S -0.00102 -0.00345 -0.05564 -0.13570 0.00879 37 2S -0.00049 0.00709 0.06253 0.13942 -0.00443 38 2PX 0.00109 0.00820 0.01957 0.07702 -0.03829 39 2PY -0.00059 0.00222 -0.01229 0.01231 -0.01438 40 2PZ 0.00001 0.00259 0.00469 -0.00708 0.01119 41 3S 0.01502 0.02528 0.11832 0.32416 -0.02225 42 3PX 0.00696 -0.00126 0.00091 0.00453 -0.00052 43 3PY -0.00132 -0.00948 0.00576 -0.00101 0.01335 44 3PZ 0.00170 -0.01348 0.00199 0.00333 0.00092 45 9 H 1S -0.00018 0.00407 0.02740 0.07086 -0.00039 46 2S -0.00075 0.00144 -0.00473 0.00561 -0.00325 47 10 H 1S 0.00003 -0.00082 0.02927 0.06155 0.00524 48 2S 0.00057 -0.01102 -0.00068 -0.00231 0.00570 49 11 C 1S -0.00202 -0.02002 -0.04820 -0.14499 0.04886 50 2S 0.00540 0.02020 0.05255 0.14755 -0.05264 51 2PX 0.00016 0.01445 -0.02407 -0.05473 -0.00573 52 2PY -0.00158 0.01247 0.00071 0.04281 -0.00796 53 2PZ 0.00144 0.01251 0.01105 0.02682 -0.01012 54 3S -0.01266 0.01767 0.10406 0.33290 -0.11885 55 3PX 0.01024 0.03880 -0.00563 -0.00863 0.00298 56 3PY 0.00012 -0.01287 0.00691 0.01675 -0.01830 57 3PZ -0.00426 -0.01597 0.00762 0.02332 -0.00561 58 12 H 1S 0.00119 0.00316 0.02212 0.05914 -0.02928 59 2S 0.00270 -0.01552 -0.00070 0.00446 -0.00445 60 13 C 1S -0.00434 -0.12084 -0.01422 -0.05643 0.02594 61 2S 0.00383 0.13316 0.01757 0.06990 -0.03067 62 2PX 0.00371 0.14704 -0.02799 -0.09776 0.03571 63 2PY -0.00058 0.00009 -0.01172 -0.03694 0.01686 64 2PZ -0.00057 -0.00165 -0.01049 -0.03856 0.01621 65 3S 0.00874 0.13412 0.02187 0.10046 -0.05306 66 3PX -0.00297 -0.07352 -0.00372 -0.02588 0.01289 67 3PY -0.00264 0.00926 -0.00418 -0.00139 0.00657 68 3PZ 0.00176 0.01392 0.00223 -0.00229 -0.00107 69 14 H 1S 0.00059 0.02583 0.00916 0.03807 -0.01613 70 2S -0.00113 -0.02704 0.00240 0.00493 0.00012 71 15 O 1S -0.00641 -0.21255 0.01242 0.03961 -0.01624 72 2S 0.00602 0.19780 -0.01159 -0.03835 0.01494 73 2PX -0.00371 -0.12149 0.00147 -0.00034 0.00494 74 2PY -0.00074 -0.00649 -0.00170 -0.00660 0.00200 75 2PZ -0.00017 -0.00204 -0.00158 -0.00748 0.00330 76 3S 0.01965 0.67879 -0.04323 -0.13660 0.05914 77 3PX -0.00295 -0.13535 0.00244 0.00408 0.00424 78 3PY -0.00077 -0.00791 0.00068 -0.00492 -0.00250 79 3PZ -0.00027 -0.00351 -0.00152 -0.00477 0.00279 80 16 C 1S -0.08343 0.00243 -0.07256 0.04512 0.10839 81 2S 0.09535 -0.00074 0.08710 -0.05088 -0.12242 82 2PX 0.07999 -0.00332 -0.08093 0.04163 0.03220 83 2PY -0.03354 0.00297 -0.01871 0.03364 0.03909 84 2PZ -0.03557 0.00130 -0.01008 0.00949 0.02574 85 3S 0.09904 -0.01169 0.13837 -0.08661 -0.24942 86 3PX -0.03766 0.00520 -0.00793 0.00730 0.00745 87 3PY 0.02043 -0.00152 0.00316 -0.00802 -0.01339 88 3PZ 0.02450 0.00079 0.00643 -0.00859 -0.01895 89 17 H 1S 0.02283 0.00076 0.03808 -0.01242 -0.05201 90 2S -0.01453 0.00356 -0.00272 0.00615 0.01758 91 18 O 1S -0.21843 0.00822 0.02892 -0.01067 -0.01557 92 2S 0.19768 -0.00741 -0.02609 0.00983 0.01515 93 2PX -0.02450 0.00102 -0.04265 0.03818 0.13270 94 2PY 0.04645 -0.00114 -0.00639 0.00648 0.00777 95 2PZ 0.05074 -0.00167 -0.00364 0.00062 -0.00139 96 3S 0.70315 -0.02730 -0.10631 0.03710 0.05156 97 3PX -0.03452 0.00042 -0.03078 0.03261 0.11777 98 3PY 0.06820 -0.00170 -0.00735 0.00862 0.00930 99 3PZ 0.07404 -0.00374 -0.00676 0.00101 0.00185 100 19 C 1S -0.05583 0.00128 0.02953 -0.02634 -0.10325 101 2S 0.06039 -0.00031 -0.02848 0.02468 0.10270 102 2PX -0.05244 0.00231 0.01279 -0.00649 -0.00841 103 2PY -0.01885 0.00182 0.00760 -0.00470 -0.01199 104 2PZ -0.01589 0.00028 0.00685 -0.00437 -0.01096 105 3S 0.09077 -0.01111 -0.07556 0.07536 0.28674 106 3PX -0.00139 -0.00297 0.00792 -0.00423 -0.00220 107 3PY -0.00240 -0.00377 -0.00084 0.00450 0.00663 108 3PZ -0.00169 0.00269 -0.00202 0.00187 0.00793 109 20 H 1S 0.01533 0.00016 -0.01428 0.01415 0.06211 110 2S -0.00128 0.00163 -0.00293 0.00319 0.01157 111 21 H 1S 0.01811 0.00221 -0.01151 0.01184 0.05295 112 2S -0.00241 0.01866 0.00200 -0.00933 -0.00520 113 22 H 1S 0.01738 -0.00014 -0.01180 0.01201 0.05434 114 2S -0.00062 -0.00122 0.00237 -0.00157 -0.00082 16 17 18 19 20 O O O O O Eigenvalues -- -0.93960 -0.87190 -0.85498 -0.77556 -0.75466 1 1 C 1S 0.09364 -0.00294 -0.08766 0.03709 -0.05571 2 2S -0.09011 0.00785 0.08087 -0.03294 0.04883 3 2PX 0.01646 0.00839 -0.00635 0.00779 -0.01089 4 2PY 0.00799 0.06225 0.00859 -0.07348 0.03737 5 2PZ -0.00455 0.00602 0.05156 -0.05501 0.06253 6 3S -0.28048 0.01010 0.29909 -0.14313 0.21450 7 3PX 0.00213 -0.00344 0.01211 -0.00031 0.00391 8 3PY 0.00429 0.01912 0.00220 -0.03864 0.02013 9 3PZ 0.00758 0.00353 0.01235 -0.02511 0.02925 10 2 H 1S -0.05517 0.01884 0.08133 -0.05828 0.06542 11 2S -0.01191 0.01261 0.03469 -0.03046 0.02680 12 3 H 1S -0.06518 0.00998 0.06756 -0.04836 0.05853 13 2S -0.01904 0.00515 0.02582 -0.02682 0.03019 14 4 C 1S -0.00572 0.06663 0.06278 -0.05858 0.05703 15 2S 0.00648 -0.06839 -0.06371 0.06064 -0.05845 16 2PX 0.07715 0.01908 -0.03754 -0.04298 0.02892 17 2PY -0.08092 0.01975 0.09886 -0.00268 0.04054 18 2PZ -0.04537 0.00632 0.08066 -0.01422 0.03906 19 3S 0.01093 -0.19344 -0.20645 0.20565 -0.21982 20 3PX 0.01332 0.00713 -0.01507 -0.01907 0.01145 21 3PY -0.00969 0.00862 0.02483 0.00063 0.01777 22 3PZ -0.00543 0.00275 0.03433 -0.01091 0.02525 23 5 H 1S 0.00189 -0.05964 -0.06896 0.06916 -0.07881 24 2S 0.00077 -0.02211 -0.03245 0.03361 -0.04170 25 6 C 1S -0.08999 -0.01160 0.05132 0.05811 -0.04391 26 2S 0.09510 0.01252 -0.05214 -0.06058 0.04515 27 2PX -0.01436 0.08955 0.12633 -0.08092 0.09715 28 2PY 0.01525 0.01226 0.04111 0.04041 -0.02551 29 2PZ 0.00722 0.01276 0.04782 0.02604 -0.03906 30 3S 0.23090 0.03654 -0.14064 -0.17677 0.13997 31 3PX -0.02906 0.02636 0.04205 -0.02537 0.02305 32 3PY 0.01341 0.00245 0.01497 0.02276 -0.00534 33 3PZ 0.00546 0.00289 0.01481 0.01334 -0.01831 34 7 H 1S 0.05157 0.00319 -0.06091 -0.07473 0.06532 35 2S 0.01198 -0.00498 -0.03400 -0.03772 0.03977 36 8 C 1S 0.01817 -0.12219 0.06985 0.01307 0.04160 37 2S -0.02019 0.11380 -0.06502 -0.01108 -0.03653 38 2PX 0.03236 -0.05463 0.00166 0.06412 0.06300 39 2PY 0.00516 0.01320 -0.01675 -0.05629 -0.05084 40 2PZ -0.00968 -0.02726 0.03999 -0.05813 -0.00916 41 3S -0.05517 0.40827 -0.23514 -0.06880 -0.17211 42 3PX 0.00362 -0.01391 0.00601 0.01812 0.03024 43 3PY -0.00341 -0.00520 -0.00907 -0.03128 -0.02918 44 3PZ -0.00386 0.00131 0.01034 -0.03451 -0.01754 45 9 H 1S -0.01880 0.08887 -0.04168 -0.06732 -0.06881 46 2S -0.00615 0.02796 -0.00495 -0.04600 -0.03601 47 10 H 1S -0.01893 0.10468 -0.06158 0.00286 -0.04211 48 2S -0.00767 0.03997 -0.02133 0.00045 -0.02012 49 11 C 1S -0.03280 0.05983 -0.00617 -0.07006 -0.07263 50 2S 0.03151 -0.05628 0.00928 0.06687 0.06756 51 2PX 0.01877 -0.12995 0.07511 0.00584 0.04306 52 2PY 0.00984 -0.05775 -0.00071 -0.06423 -0.03912 53 2PZ 0.00635 -0.04941 0.03407 -0.08333 -0.06886 54 3S 0.10043 -0.18959 0.01926 0.25544 0.26615 55 3PX 0.00370 -0.02609 0.01377 -0.00338 0.02306 56 3PY 0.01112 -0.01028 -0.00275 -0.02475 -0.01732 57 3PZ 0.00911 -0.01766 0.01125 -0.03091 -0.02219 58 12 H 1S 0.02118 -0.03393 0.00939 0.10372 0.10412 59 2S 0.00465 -0.00725 0.00154 0.05767 0.05841 60 13 C 1S -0.02060 0.10773 -0.03707 0.07845 0.04831 61 2S 0.02440 -0.12569 0.03989 -0.08881 -0.05211 62 2PX -0.03321 0.10828 -0.03729 0.05782 0.03392 63 2PY -0.01607 0.03464 -0.02275 -0.08875 -0.08556 64 2PZ -0.01481 0.03619 -0.00758 -0.09294 -0.10668 65 3S 0.04558 -0.28656 0.11751 -0.24919 -0.17758 66 3PX -0.00553 0.08399 -0.02912 0.08810 0.05981 67 3PY -0.00507 0.01376 -0.02345 -0.05172 -0.04412 68 3PZ -0.00124 0.01211 -0.00242 -0.05649 -0.06443 69 14 H 1S 0.01340 -0.08237 0.02699 -0.13622 -0.11118 70 2S 0.00180 -0.01801 0.00869 -0.06486 -0.05820 71 15 O 1S 0.01488 -0.06031 0.02398 -0.03755 -0.02411 72 2S -0.01474 0.05844 -0.02314 0.03749 0.02404 73 2PX -0.00050 0.04991 -0.01596 0.06265 0.04316 74 2PY -0.00819 0.00835 -0.01261 -0.04583 -0.04109 75 2PZ -0.00477 0.01158 -0.00318 -0.04409 -0.05431 76 3S -0.05529 0.22169 -0.09104 0.13757 0.09040 77 3PX 0.00530 0.04117 -0.00938 0.05828 0.03935 78 3PY -0.01138 0.00389 -0.01093 -0.03991 -0.03407 79 3PZ -0.00434 0.00879 -0.00259 -0.03623 -0.04682 80 16 C 1S -0.00499 -0.05200 -0.09817 -0.02691 0.04034 81 2S 0.00867 0.05869 0.11098 0.02901 -0.04055 82 2PX -0.11620 -0.04891 -0.01837 0.09021 -0.10127 83 2PY 0.01304 -0.01281 0.05069 0.10285 -0.08774 84 2PZ 0.02397 0.01672 0.07888 0.08083 -0.13074 85 3S 0.01633 0.14071 0.29268 0.09224 -0.13460 86 3PX -0.04087 -0.03397 -0.02648 0.04699 -0.04878 87 3PY -0.00689 0.00950 0.05148 0.07298 -0.08375 88 3PZ -0.00262 0.01769 0.06908 0.05899 -0.11460 89 17 H 1S 0.01803 0.03810 0.12840 0.09001 -0.12010 90 2S 0.01098 0.01461 0.03850 0.04371 -0.04616 91 18 O 1S 0.05056 0.03242 0.05584 0.01548 -0.02115 92 2S -0.04394 -0.02976 -0.05312 -0.01789 0.02450 93 2PX 0.11667 -0.01161 -0.03508 -0.02255 0.01940 94 2PY 0.01161 0.00792 0.04153 0.06961 -0.05864 95 2PZ 0.00545 0.01718 0.05060 0.04919 -0.09876 96 3S -0.21442 -0.13069 -0.22307 -0.05492 0.07298 97 3PX 0.10634 -0.01548 -0.04309 -0.02492 0.02636 98 3PY 0.00601 0.00304 0.03345 0.06812 -0.05456 99 3PZ -0.00066 0.01379 0.04083 0.04578 -0.09611 100 19 C 1S -0.14990 -0.03988 -0.04725 0.01073 -0.00330 101 2S 0.14942 0.04171 0.04689 -0.00857 0.00252 102 2PX 0.03948 0.02967 0.03606 -0.02613 0.02880 103 2PY 0.00932 0.01814 0.03271 0.03340 -0.01340 104 2PZ 0.00952 0.01713 0.03441 0.01599 -0.04034 105 3S 0.45132 0.12043 0.15989 -0.04732 0.00944 106 3PX 0.02363 0.01602 0.01920 -0.01755 0.01614 107 3PY 0.02287 0.00795 0.02741 0.02212 -0.01759 108 3PZ 0.01867 0.01389 0.02331 0.01440 -0.03313 109 20 H 1S 0.10282 0.02955 0.02918 -0.03024 0.02908 110 2S 0.02242 0.00718 0.00614 -0.01514 0.01639 111 21 H 1S 0.09539 0.03574 0.04702 0.01424 0.00077 112 2S -0.00586 0.02062 -0.00018 0.02527 0.01699 113 22 H 1S 0.09828 0.03591 0.04912 -0.00351 -0.01738 114 2S 0.01365 0.01003 0.01722 -0.00116 -0.01202 21 22 23 24 25 O O O O O Eigenvalues -- -0.70677 -0.66661 -0.64915 -0.64454 -0.63220 1 1 C 1S 0.00429 -0.01455 0.00224 -0.00700 0.01856 2 2S -0.00358 0.00743 -0.00055 0.00673 -0.01356 3 2PX 0.12648 -0.00382 0.10245 0.09590 0.01411 4 2PY 0.00460 0.15453 -0.03547 -0.02653 -0.06357 5 2PZ 0.03898 0.13235 -0.00131 0.04124 -0.05171 6 3S -0.01881 0.08880 -0.01781 0.02397 -0.09114 7 3PX 0.08780 0.00287 0.07365 0.07229 0.00379 8 3PY 0.00497 0.08927 -0.01780 -0.01659 -0.03388 9 3PZ 0.02641 0.08264 0.00479 0.03235 -0.02516 10 2 H 1S 0.06446 0.09976 0.03244 0.05922 -0.04219 11 2S 0.04621 0.07509 0.02091 0.04024 -0.03506 12 3 H 1S -0.07019 0.05402 -0.07101 -0.05581 -0.04095 13 2S -0.04655 0.04197 -0.05554 -0.04541 -0.03198 14 4 C 1S 0.01096 0.02495 -0.01252 -0.00892 -0.02655 15 2S -0.00859 -0.02646 0.01547 0.01001 0.02550 16 2PX 0.18279 0.07933 0.07229 0.04973 -0.05368 17 2PY 0.01868 -0.15396 0.04085 0.00582 0.03224 18 2PZ 0.04414 -0.07293 0.02271 0.03474 0.03119 19 3S -0.06074 -0.09162 0.03408 0.02741 0.11147 20 3PX 0.11627 0.03957 0.04704 0.03823 -0.03026 21 3PY 0.02556 -0.09577 0.03129 0.00335 0.02294 22 3PZ 0.03882 -0.04202 0.01497 0.02716 0.02077 23 5 H 1S -0.10946 -0.00095 -0.04139 -0.02790 0.03490 24 2S -0.06722 0.00262 -0.03336 -0.02114 0.02247 25 6 C 1S -0.01175 -0.03759 0.00782 0.00355 0.02023 26 2S 0.01513 0.03286 -0.00737 -0.00330 -0.01640 27 2PX -0.08155 -0.14767 -0.03981 -0.04483 0.06159 28 2PY 0.10368 -0.11684 0.05535 -0.02545 0.05471 29 2PZ 0.09105 -0.07773 -0.00592 0.00780 0.07437 30 3S 0.00949 0.17701 -0.02171 -0.00828 -0.11447 31 3PX -0.05403 -0.06429 -0.01758 -0.01778 0.03034 32 3PY 0.07754 -0.06974 0.04129 -0.01856 0.03087 33 3PZ 0.06862 -0.04908 0.00105 0.00303 0.05650 34 7 H 1S -0.07038 0.10804 -0.03250 0.00348 -0.07123 35 2S -0.03381 0.06610 -0.02298 0.00105 -0.04346 36 8 C 1S 0.00058 0.00241 0.00222 0.00867 -0.00858 37 2S -0.00011 -0.00435 -0.00217 -0.00217 0.00604 38 2PX 0.03241 -0.02070 0.07736 0.19435 -0.00394 39 2PY -0.01399 0.07280 -0.00476 -0.02678 0.13949 40 2PZ 0.01639 0.09379 0.04495 0.03377 0.14278 41 3S -0.00479 -0.01091 -0.01222 -0.08094 0.02356 42 3PX 0.01978 -0.01075 0.05912 0.12173 -0.00730 43 3PY -0.00967 0.05641 -0.00074 -0.00951 0.10894 44 3PZ 0.01184 0.07416 0.03698 0.03065 0.11215 45 9 H 1S -0.00854 0.07034 -0.00561 -0.05107 0.12295 46 2S -0.00743 0.04972 -0.00292 -0.03941 0.08722 47 10 H 1S -0.01901 -0.05324 -0.05227 -0.09169 -0.08487 48 2S -0.01308 -0.03092 -0.03585 -0.06439 -0.06441 49 11 C 1S 0.00196 0.00154 0.00395 -0.03318 0.00960 50 2S -0.00207 -0.00209 -0.00250 0.02845 -0.00558 51 2PX -0.03208 0.04841 -0.07570 -0.15049 0.03932 52 2PY -0.01745 0.04011 -0.00553 0.00837 0.12064 53 2PZ 0.00911 0.05871 0.03724 0.00289 0.14833 54 3S 0.00138 -0.01182 -0.01855 0.14595 -0.06032 55 3PX -0.01518 0.01435 -0.03956 -0.09919 -0.01285 56 3PY -0.00474 0.01806 0.00700 0.02412 0.08691 57 3PZ 0.01665 0.03710 0.04376 0.02535 0.10812 58 12 H 1S -0.00977 -0.02770 -0.03354 -0.01400 -0.10279 59 2S -0.00353 -0.01509 -0.00066 -0.01489 -0.06228 60 13 C 1S 0.00965 0.01408 0.01556 0.03698 0.01659 61 2S -0.01036 -0.01747 -0.02461 -0.04681 -0.02302 62 2PX 0.01214 -0.02760 -0.08646 -0.07510 -0.09641 63 2PY 0.00787 -0.08642 0.03746 0.06434 -0.12936 64 2PZ 0.01729 -0.07443 0.07374 0.05650 -0.14094 65 3S -0.03727 -0.03598 -0.02382 -0.10934 -0.03596 66 3PX 0.01139 0.00631 -0.01068 0.01720 -0.00425 67 3PY 0.00741 -0.06900 0.02823 0.06544 -0.10504 68 3PZ 0.01471 -0.05996 0.05983 0.05208 -0.12197 69 14 H 1S -0.00342 -0.05695 0.05299 0.02885 -0.07970 70 2S -0.00070 -0.02730 0.04645 0.02797 -0.03910 71 15 O 1S -0.00636 -0.01377 -0.02333 -0.04232 -0.03524 72 2S 0.00643 0.01245 0.02100 0.03980 0.03243 73 2PX 0.00111 0.05219 0.10728 0.12438 0.12769 74 2PY 0.01317 -0.06547 0.01291 0.07080 -0.09106 75 2PZ 0.01342 -0.05099 0.04986 0.05811 -0.10435 76 3S 0.02430 0.05671 0.09533 0.16907 0.14404 77 3PX -0.00081 0.05078 0.10779 0.12252 0.12607 78 3PY 0.01418 -0.06131 0.00757 0.06871 -0.08128 79 3PZ 0.01177 -0.04470 0.04570 0.05439 -0.09530 80 16 C 1S 0.01802 0.02473 0.00761 0.01777 -0.01505 81 2S -0.02451 -0.02884 -0.00418 -0.01665 0.01691 82 2PX -0.12095 0.12267 0.05195 0.07938 -0.06683 83 2PY 0.09798 0.07016 0.01987 -0.07279 -0.05411 84 2PZ 0.11934 0.07115 -0.12200 -0.00271 -0.00109 85 3S -0.02174 -0.09727 -0.05411 -0.07732 0.06213 86 3PX -0.03939 0.08740 0.02400 0.04481 -0.04960 87 3PY 0.03145 0.06147 0.04192 -0.06586 -0.05431 88 3PZ 0.04059 0.06795 -0.09794 0.02105 -0.00876 89 17 H 1S 0.07142 0.04392 -0.05742 -0.04207 -0.00718 90 2S 0.06726 0.03207 -0.03869 -0.02749 -0.00528 91 18 O 1S -0.03459 0.01017 0.00299 0.00203 -0.01215 92 2S 0.02978 -0.01438 -0.00288 -0.00200 0.01449 93 2PX 0.23002 0.02413 -0.11175 -0.08692 -0.01874 94 2PY -0.02377 0.09740 0.17951 -0.11646 -0.10688 95 2PZ -0.03782 0.08553 -0.14359 0.15333 -0.04021 96 3S 0.14635 -0.02745 -0.01026 -0.00623 0.04304 97 3PX 0.25347 0.02550 -0.12312 -0.09649 -0.02119 98 3PY -0.01919 0.10192 0.18639 -0.12153 -0.11396 99 3PZ -0.03500 0.08848 -0.14865 0.16033 -0.04318 100 19 C 1S 0.03533 0.01123 -0.00909 -0.00291 0.00234 101 2S -0.03406 -0.00905 0.01059 0.00569 -0.00039 102 2PX -0.10650 -0.09684 0.01719 0.02537 0.06716 103 2PY -0.09633 0.06319 0.21219 -0.06847 -0.03396 104 2PZ -0.09343 0.03273 -0.08950 0.17535 -0.03096 105 3S -0.14670 -0.05642 0.03815 -0.00238 -0.02207 106 3PX -0.06006 -0.06893 0.00727 0.01441 0.04457 107 3PY -0.06415 0.05485 0.16802 -0.07829 -0.05168 108 3PZ -0.05743 0.03522 -0.07921 0.14184 -0.02582 109 20 H 1S -0.01840 -0.08097 -0.01369 -0.02625 0.05078 110 2S -0.00277 -0.05247 -0.01166 -0.02193 0.03715 111 21 H 1S -0.07756 0.02959 0.14398 -0.05308 -0.01027 112 2S -0.03362 0.03299 0.10462 -0.00571 0.04072 113 22 H 1S -0.07930 -0.00496 -0.07475 0.12513 -0.01100 114 2S -0.04902 -0.00466 -0.06041 0.09407 -0.00799 26 27 28 29 30 O O O O O Eigenvalues -- -0.62649 -0.58866 -0.56026 -0.55167 -0.53427 1 1 C 1S -0.00083 0.00780 0.00264 0.01334 -0.00822 2 2S -0.00081 -0.01154 -0.00397 -0.01281 0.01407 3 2PX -0.15111 0.09118 -0.04695 -0.09868 0.08371 4 2PY 0.05124 0.09350 0.05821 0.07252 -0.14413 5 2PZ 0.02145 0.11364 0.05512 0.05568 0.02560 6 3S 0.02199 -0.00868 -0.00348 -0.03887 0.00043 7 3PX -0.11331 0.08849 -0.05173 -0.08704 0.06481 8 3PY 0.02129 0.05513 0.03908 0.05083 -0.10773 9 3PZ 0.00917 0.08536 0.03737 0.05174 0.03999 10 2 H 1S -0.03560 0.11085 0.01108 -0.01470 0.02983 11 2S -0.01933 0.09871 0.01969 -0.01829 0.02290 12 3 H 1S 0.10495 -0.03982 0.05040 0.07817 -0.07930 13 2S 0.08238 -0.02368 0.04371 0.07222 -0.07719 14 4 C 1S 0.01480 -0.01031 -0.00591 -0.01119 -0.00864 15 2S -0.01895 0.00871 0.00687 0.01254 0.00797 16 2PX -0.16663 0.01104 0.11543 0.02440 -0.06653 17 2PY -0.07069 -0.12955 -0.07727 -0.10374 0.06439 18 2PZ -0.05679 -0.07124 -0.01630 -0.04125 0.13580 19 3S -0.03795 0.06341 0.01604 0.02552 0.03966 20 3PX -0.11899 -0.00597 0.08213 -0.01645 -0.03286 21 3PY -0.06043 -0.09804 -0.04883 -0.07323 0.04073 22 3PZ -0.04438 -0.05850 -0.00580 -0.03164 0.11753 23 5 H 1S 0.10750 0.06608 -0.02927 0.04533 -0.01808 24 2S 0.08211 0.04777 -0.02453 0.02828 -0.01255 25 6 C 1S 0.00052 0.02864 -0.00047 -0.00173 -0.00247 26 2S -0.00298 -0.03032 0.00234 0.00485 0.00041 27 2PX 0.08589 -0.11424 -0.10771 0.00110 0.06254 28 2PY -0.05870 -0.01469 0.07171 0.15554 -0.13778 29 2PZ -0.03413 -0.01196 0.07410 0.11426 -0.00045 30 3S 0.00026 -0.10340 -0.02049 -0.01056 0.03419 31 3PX 0.04021 -0.04350 -0.06229 -0.02129 0.04228 32 3PY -0.04065 -0.00582 0.06681 0.15447 -0.13878 33 3PZ -0.02457 -0.00450 0.06596 0.11892 -0.01184 34 7 H 1S 0.04573 -0.02211 -0.07742 -0.13631 0.08196 35 2S 0.03658 -0.00188 -0.05348 -0.10195 0.05161 36 8 C 1S 0.00952 -0.00437 0.02255 0.00171 0.00013 37 2S -0.00593 0.00421 -0.02661 -0.00198 0.00181 38 2PX 0.13538 0.02906 -0.20388 0.06141 -0.00060 39 2PY -0.00696 0.00609 0.03185 0.14066 0.12555 40 2PZ 0.02558 0.03272 -0.08240 0.13119 -0.00466 41 3S -0.07508 0.01906 -0.07129 0.00476 0.00668 42 3PX 0.08770 0.02007 -0.13821 0.05815 0.01194 43 3PY -0.00618 0.00653 0.03181 0.12641 0.12585 44 3PZ 0.02362 0.03398 -0.06616 0.12365 -0.00293 45 9 H 1S -0.02953 0.01432 0.02032 0.11821 0.07081 46 2S -0.01460 0.00679 0.03233 0.10411 0.06189 47 10 H 1S -0.06996 -0.02793 0.09752 -0.12967 -0.02533 48 2S -0.04758 -0.02099 0.09476 -0.10526 -0.02214 49 11 C 1S -0.02446 -0.00075 -0.00003 -0.01441 -0.00463 50 2S 0.02142 0.00147 -0.00443 0.01240 0.00492 51 2PX -0.11160 -0.02565 0.19188 -0.02700 0.01532 52 2PY -0.01427 -0.04084 0.00445 -0.03516 0.05601 53 2PZ -0.00093 -0.02435 -0.09611 -0.10925 -0.13202 54 3S 0.11518 0.00170 0.03754 0.06833 0.01818 55 3PX -0.07959 -0.01110 0.11983 0.00854 0.02546 56 3PY 0.01866 -0.03632 0.00679 -0.03636 0.04378 57 3PZ 0.03173 -0.02416 -0.07727 -0.10749 -0.13121 58 12 H 1S 0.00025 0.01794 0.10403 0.08071 0.06338 59 2S 0.01375 0.01240 0.09051 0.05201 0.04181 60 13 C 1S 0.03716 0.00194 0.00549 0.01558 0.00668 61 2S -0.05036 0.00442 -0.02171 -0.00866 -0.00480 62 2PX -0.10839 0.10703 -0.21307 0.12690 0.03215 63 2PY 0.06620 0.00655 0.05902 0.08920 0.13963 64 2PZ 0.08569 0.01503 -0.00877 0.00481 -0.08424 65 3S -0.09486 -0.03294 0.05900 -0.09024 -0.02841 66 3PX 0.01149 0.03041 -0.07026 0.04411 0.00272 67 3PY 0.06386 0.00168 0.06787 0.08706 0.14135 68 3PZ 0.07759 0.01205 -0.00102 0.00302 -0.08829 69 14 H 1S 0.05209 -0.02766 0.08652 -0.01890 0.00301 70 2S 0.04917 -0.02624 0.08718 -0.02182 0.00305 71 15 O 1S -0.04529 0.01878 -0.04110 0.01745 0.00443 72 2S 0.04283 -0.01649 0.03707 -0.01522 -0.00415 73 2PX 0.16171 -0.11161 0.24723 -0.11943 -0.02962 74 2PY 0.07053 0.01406 0.06997 0.09786 0.14934 75 2PZ 0.08165 0.01561 -0.00581 0.01247 -0.09379 76 3S 0.17938 -0.07970 0.17443 -0.07312 -0.01547 77 3PX 0.16341 -0.11521 0.26076 -0.12601 -0.03214 78 3PY 0.06794 0.01458 0.07489 0.10045 0.15997 79 3PZ 0.07750 0.01535 -0.01014 0.00942 -0.10527 80 16 C 1S -0.02434 -0.01437 0.00033 -0.00971 -0.00514 81 2S 0.02215 0.01113 -0.00078 0.01644 0.00786 82 2PX -0.08174 0.11463 0.02859 -0.08995 0.04711 83 2PY 0.05595 0.05461 -0.00235 -0.03363 -0.05058 84 2PZ 0.07915 0.02999 0.00753 -0.08653 0.06686 85 3S 0.11576 0.05506 -0.00875 0.00332 0.01952 86 3PX -0.04926 0.06099 0.02202 -0.04853 0.02632 87 3PY 0.03337 0.04752 -0.01457 -0.02820 -0.03399 88 3PZ 0.04172 0.02384 0.00397 -0.08481 0.09216 89 17 H 1S 0.08316 0.05935 -0.00277 -0.06713 0.01497 90 2S 0.06525 0.05097 -0.00504 -0.05681 -0.01000 91 18 O 1S -0.00136 -0.00508 -0.00801 -0.00153 0.01911 92 2S 0.00183 0.00890 0.00785 0.00023 -0.02043 93 2PX 0.12242 -0.14554 -0.05872 0.00904 0.02250 94 2PY -0.00156 -0.06055 -0.04950 0.06509 0.04641 95 2PZ -0.06080 -0.09646 -0.00777 -0.02994 0.10495 96 3S 0.00250 0.01488 0.03518 0.00526 -0.07665 97 3PX 0.13945 -0.17666 -0.06918 0.01402 0.02463 98 3PY -0.00133 -0.07248 -0.05212 0.07850 0.05543 99 3PZ -0.06587 -0.11152 -0.01117 -0.03013 0.12244 100 19 C 1S 0.00821 -0.00319 0.00470 -0.00693 -0.00726 101 2S -0.00418 0.00211 0.00044 0.00366 0.00886 102 2PX -0.01627 0.22669 0.06231 -0.05807 -0.01310 103 2PY -0.03932 -0.09572 -0.02054 0.02334 0.04188 104 2PZ -0.12584 -0.10909 0.00447 0.08801 -0.12891 105 3S -0.05706 0.03826 -0.04239 0.04610 0.03326 106 3PX -0.00480 0.17929 0.04814 -0.04404 0.00466 107 3PY -0.03745 -0.08654 -0.04820 0.03860 0.04549 108 3PZ -0.08818 -0.10974 0.00237 0.06135 -0.09751 109 20 H 1S 0.04282 0.18709 0.03430 -0.06748 0.03986 110 2S 0.03577 0.14302 0.02647 -0.06104 0.03042 111 21 H 1S -0.02004 -0.04685 -0.01248 0.00072 0.03839 112 2S 0.02246 -0.05574 0.05203 -0.04707 -0.00029 113 22 H 1S -0.08259 -0.03399 0.00983 0.05916 -0.09683 114 2S -0.06638 -0.02418 0.00887 0.05529 -0.09721 31 32 33 34 35 O O O O O Eigenvalues -- -0.52896 -0.52695 -0.50429 -0.48214 -0.46372 1 1 C 1S 0.00871 0.00989 0.00054 0.00417 0.00610 2 2S -0.01013 -0.01109 -0.00348 -0.00751 0.00297 3 2PX -0.01500 0.20155 0.06510 0.04543 -0.05108 4 2PY 0.06301 -0.00183 0.05597 0.05376 -0.13113 5 2PZ 0.14589 0.07019 0.05744 0.02852 0.13098 6 3S -0.00655 -0.03864 0.02261 0.00857 -0.04716 7 3PX -0.00427 0.21318 0.07885 0.06584 -0.06211 8 3PY 0.02255 -0.00584 0.03451 0.03873 -0.13428 9 3PZ 0.12218 0.06652 0.04572 0.02377 0.15202 10 2 H 1S 0.07443 0.13103 0.07540 0.04200 0.01255 11 2S 0.07265 0.12326 0.07009 0.03278 0.01094 12 3 H 1S 0.02857 -0.15157 -0.03255 -0.02473 0.02005 13 2S 0.03305 -0.12485 -0.02602 -0.01707 0.01925 14 4 C 1S -0.00249 -0.00215 0.00869 -0.00012 -0.00961 15 2S 0.00223 -0.00316 -0.00779 0.00334 0.01281 16 2PX -0.02069 -0.19658 -0.06735 -0.03419 -0.01177 17 2PY -0.15376 -0.01978 -0.03084 -0.03713 -0.05397 18 2PZ -0.00254 -0.02929 -0.07560 -0.04492 0.17146 19 3S 0.00909 0.03452 -0.04782 -0.03856 0.01707 20 3PX -0.04664 -0.18266 -0.09420 -0.08924 -0.01842 21 3PY -0.13416 -0.02810 -0.03221 -0.04010 -0.05772 22 3PZ -0.00516 -0.04328 -0.08206 -0.05892 0.17290 23 5 H 1S 0.06898 0.13879 0.07179 0.05478 -0.02456 24 2S 0.05639 0.11679 0.05897 0.03699 -0.02319 25 6 C 1S 0.00417 0.02374 0.00360 -0.00940 -0.00956 26 2S -0.00103 -0.02357 -0.00482 0.00738 0.00678 27 2PX 0.01123 0.15134 0.06955 0.08688 0.00878 28 2PY 0.02912 -0.03163 0.05865 0.07573 -0.06297 29 2PZ 0.15088 -0.03430 -0.03657 0.04770 0.07484 30 3S -0.04696 -0.10573 0.01530 0.11432 0.06467 31 3PX -0.00081 0.07569 0.02927 0.03826 -0.00622 32 3PY 0.03756 -0.02645 0.07366 0.10723 -0.06064 33 3PZ 0.15448 -0.02372 -0.01831 0.07246 0.08899 34 7 H 1S -0.09247 0.01865 -0.01819 -0.06172 0.00957 35 2S -0.06026 0.02839 -0.01926 -0.07930 0.00604 36 8 C 1S -0.01072 0.00546 -0.00181 0.00202 -0.00897 37 2S 0.01634 -0.01100 0.00222 -0.00390 0.01560 38 2PX 0.06954 -0.11680 0.01405 -0.03016 0.02390 39 2PY -0.06749 0.03330 -0.07596 -0.02695 0.09370 40 2PZ -0.14978 0.02771 -0.08096 0.01085 -0.12396 41 3S 0.02505 0.00454 -0.00083 -0.00445 0.02364 42 3PX 0.03769 -0.07384 0.00344 -0.02412 0.01205 43 3PY -0.05772 0.03119 -0.07770 -0.02711 0.09921 44 3PZ -0.14131 0.03674 -0.09039 0.01845 -0.12885 45 9 H 1S -0.10399 0.05563 -0.08253 -0.00596 0.00903 46 2S -0.09922 0.05388 -0.07786 -0.00512 0.00647 47 10 H 1S 0.08129 0.01785 0.06109 0.01038 0.05627 48 2S 0.06290 0.02706 0.05267 0.01572 0.04460 49 11 C 1S 0.00295 0.00505 0.01730 -0.00416 -0.00271 50 2S -0.00004 -0.00701 -0.01074 0.00183 0.00585 51 2PX -0.09213 0.11000 -0.03405 0.03323 -0.02939 52 2PY 0.07431 -0.07517 0.08480 -0.02957 0.06469 53 2PZ 0.02169 -0.05495 0.07665 0.01922 0.00243 54 3S -0.03985 -0.00446 -0.09736 0.02702 0.00125 55 3PX -0.06668 0.08651 -0.04059 0.02593 -0.02372 56 3PY 0.07722 -0.07495 0.08520 -0.03700 0.08435 57 3PZ 0.02458 -0.06361 0.09811 -0.00336 0.00270 58 12 H 1S -0.07171 0.08377 -0.09792 0.01430 -0.02994 59 2S -0.06451 0.06482 -0.05221 -0.01452 -0.01639 60 13 C 1S -0.01686 0.00456 -0.01111 -0.00234 0.00144 61 2S 0.02180 -0.01092 0.01150 0.00026 -0.00126 62 2PX 0.01749 -0.02296 -0.05419 -0.02116 -0.00346 63 2PY -0.00024 -0.02170 0.07424 -0.06982 -0.09533 64 2PZ -0.03101 0.06977 -0.15022 0.05182 0.05188 65 3S 0.03775 0.01668 0.03542 0.02055 -0.01475 66 3PX -0.00460 -0.01877 -0.01617 -0.01381 0.00963 67 3PY -0.01071 -0.03242 0.08587 -0.07733 -0.09978 68 3PZ -0.03852 0.07192 -0.16436 0.05956 0.07538 69 14 H 1S -0.00381 0.02969 -0.00961 0.00450 -0.02174 70 2S -0.00620 0.03564 -0.00327 0.00609 -0.02725 71 15 O 1S 0.01409 -0.00233 -0.01113 -0.00488 -0.00546 72 2S -0.01377 0.00182 0.01031 0.00431 0.00507 73 2PX -0.04852 0.04123 0.03652 0.02508 0.00599 74 2PY -0.05024 -0.03798 0.12441 -0.08037 -0.11488 75 2PZ -0.05881 0.07569 -0.19659 0.07714 0.12840 76 3S -0.05709 0.01220 0.04586 0.02229 0.02245 77 3PX -0.05297 0.04573 0.03867 0.02699 0.00576 78 3PY -0.05481 -0.04301 0.14573 -0.08807 -0.13228 79 3PZ -0.06177 0.08075 -0.21634 0.08708 0.15142 80 16 C 1S -0.00056 0.00019 -0.02043 -0.01571 -0.00159 81 2S 0.00167 -0.00333 0.02757 0.03088 0.00399 82 2PX -0.07198 -0.11367 -0.04251 -0.00487 0.00967 83 2PY -0.11161 -0.00361 0.03500 -0.14076 0.00622 84 2PZ 0.05200 -0.01426 -0.09443 -0.13166 -0.03134 85 3S -0.00509 0.03164 0.04977 -0.01860 -0.01433 86 3PX -0.04698 -0.09837 -0.03111 0.03346 0.01368 87 3PY -0.12481 -0.02626 0.06092 -0.06888 0.03262 88 3PZ 0.03857 -0.05036 -0.07960 -0.04614 -0.04658 89 17 H 1S -0.01791 0.00612 -0.02208 -0.14215 -0.01331 90 2S -0.00772 0.04180 -0.03746 -0.17073 0.00144 91 18 O 1S -0.01604 -0.01055 0.01308 0.04198 0.00528 92 2S 0.01637 0.01193 -0.01444 -0.04397 -0.00494 93 2PX -0.00375 0.07096 0.02500 0.02513 -0.00829 94 2PY -0.14572 -0.06725 0.19564 0.14386 0.18833 95 2PZ 0.02300 -0.08287 -0.06737 0.31535 -0.11753 96 3S 0.06661 0.04112 -0.05436 -0.18627 -0.02574 97 3PX -0.00307 0.08691 0.02973 0.03793 -0.00807 98 3PY -0.17134 -0.07739 0.23541 0.18093 0.23012 99 3PZ 0.02895 -0.09744 -0.07425 0.38601 -0.14367 100 19 C 1S -0.00299 0.00173 -0.00415 -0.00900 0.00389 101 2S -0.00059 -0.00506 0.00746 0.01672 -0.00172 102 2PX -0.02970 -0.07067 -0.02913 -0.03200 0.00849 103 2PY 0.18161 0.03644 -0.11433 -0.09814 -0.12443 104 2PZ -0.03431 0.09378 0.06410 -0.15644 0.05979 105 3S 0.03404 -0.00705 0.00123 -0.00083 -0.03784 106 3PX -0.03077 -0.07225 -0.01243 -0.00540 0.00320 107 3PY 0.14063 0.02526 -0.08010 -0.06900 -0.08462 108 3PZ -0.02868 0.07362 0.04205 -0.08117 0.04170 109 20 H 1S -0.06205 -0.09282 0.00227 0.09791 0.02037 110 2S -0.05548 -0.07831 -0.00443 0.09395 0.02505 111 21 H 1S 0.13446 0.01670 -0.09675 -0.04260 -0.10138 112 2S 0.10076 0.03089 -0.09261 -0.02535 -0.07725 113 22 H 1S -0.05857 0.05472 0.07299 -0.10640 0.07328 114 2S -0.05606 0.05676 0.07269 -0.13544 0.08345 36 37 38 39 40 O O O V V Eigenvalues -- -0.39261 -0.34077 -0.27444 0.07330 0.16933 1 1 C 1S -0.00076 0.00380 -0.02945 -0.01445 0.03925 2 2S -0.00219 -0.01034 0.01782 -0.00800 -0.02403 3 2PX 0.01237 0.01638 0.07159 0.03049 -0.04897 4 2PY 0.01608 0.06694 0.12361 0.07791 -0.11642 5 2PZ -0.01023 -0.09973 -0.12841 -0.05671 0.15354 6 3S 0.01498 0.01113 0.17783 0.21250 -0.27176 7 3PX 0.02561 0.02265 0.07408 0.09246 -0.13231 8 3PY 0.01897 0.06906 0.17889 0.13104 -0.28905 9 3PZ -0.00844 -0.13277 -0.19172 -0.10707 0.45176 10 2 H 1S 0.00263 -0.05177 0.02302 -0.03917 -0.02674 11 2S -0.00921 -0.05265 0.01354 -0.20383 -0.12752 12 3 H 1S -0.00680 -0.01823 -0.01935 -0.02196 -0.01355 13 2S -0.00641 -0.01973 -0.05251 -0.05960 0.00517 14 4 C 1S 0.00098 0.00325 0.00401 0.00619 -0.00555 15 2S -0.00080 -0.00425 -0.00469 -0.00653 -0.00497 16 2PX 0.00075 -0.01813 0.02079 -0.03450 0.00640 17 2PY -0.00895 -0.09579 0.07867 -0.14731 -0.03848 18 2PZ -0.00274 0.10424 -0.14999 0.18813 0.02326 19 3S -0.01083 -0.01176 -0.00031 -0.05264 0.07058 20 3PX -0.00965 -0.01846 0.03931 -0.07512 -0.05420 21 3PY -0.00674 -0.12468 0.08825 -0.29568 -0.01716 22 3PZ -0.00275 0.12055 -0.20575 0.35684 0.04975 23 5 H 1S 0.00341 0.00471 0.01400 0.00316 -0.01696 24 2S 0.00338 0.00611 0.01514 0.01693 -0.08117 25 6 C 1S -0.00084 -0.00341 -0.00480 0.00699 -0.00089 26 2S 0.00095 0.00189 0.01074 -0.00768 -0.00652 27 2PX 0.00270 0.00811 0.01768 0.00676 0.00436 28 2PY -0.01211 -0.18109 -0.02722 0.01709 0.11515 29 2PZ 0.02102 0.22501 0.05907 -0.03472 -0.14891 30 3S -0.00367 0.01276 -0.00994 -0.01947 0.05061 31 3PX -0.00999 0.00503 0.03932 0.00392 -0.02836 32 3PY -0.00872 -0.21668 -0.05440 0.05510 0.31370 33 3PZ 0.02808 0.29065 0.08524 -0.06012 -0.34718 34 7 H 1S -0.00287 -0.00781 -0.01124 0.01783 -0.00672 35 2S -0.00032 -0.00637 -0.02031 0.06346 -0.04313 36 8 C 1S 0.00485 -0.01790 0.01625 -0.02352 -0.04312 37 2S 0.00004 0.00543 -0.01585 0.00870 0.02185 38 2PX -0.06269 -0.04454 0.04261 -0.04199 -0.05929 39 2PY -0.01569 -0.16103 0.01271 -0.10803 -0.16988 40 2PZ -0.00088 0.12259 -0.01126 0.07360 0.14927 41 3S -0.08930 0.12461 -0.06655 0.17719 0.32169 42 3PX -0.12266 -0.04743 0.06562 -0.11798 -0.13135 43 3PY -0.03757 -0.19138 0.01614 -0.17382 -0.44453 44 3PZ -0.03633 0.16645 -0.02586 0.12528 0.35106 45 9 H 1S -0.01339 -0.02438 -0.04026 -0.04668 0.02640 46 2S -0.02216 -0.03818 -0.05102 -0.14317 0.05277 47 10 H 1S 0.03499 -0.01249 -0.04339 -0.01206 0.01181 48 2S 0.02403 -0.02580 -0.04722 -0.12418 -0.01623 49 11 C 1S -0.03870 -0.00752 0.00537 0.01749 0.00244 50 2S 0.02245 0.00947 0.00627 -0.02312 0.01561 51 2PX 0.12217 0.02581 -0.00920 -0.00574 0.01819 52 2PY 0.08784 -0.13436 0.21573 0.13540 -0.02016 53 2PZ 0.13220 0.04857 -0.16302 -0.08495 0.02169 54 3S 0.35457 0.01033 -0.06657 -0.01530 -0.10797 55 3PX 0.05924 0.05394 0.00790 -0.02457 0.00697 56 3PY 0.14392 -0.15345 0.33177 0.26449 -0.01637 57 3PZ 0.20892 0.06715 -0.24953 -0.16589 -0.01722 58 12 H 1S -0.04476 0.03400 0.02053 -0.01891 0.01889 59 2S -0.05440 0.04415 0.02723 -0.05008 0.10459 60 13 C 1S -0.00402 0.00026 -0.00348 -0.00589 -0.01060 61 2S 0.01894 0.00031 0.00668 0.00147 0.01957 62 2PX -0.00607 -0.00786 -0.00927 -0.00905 -0.02414 63 2PY -0.11715 0.01164 0.01187 0.12711 0.07045 64 2PZ -0.13153 0.01782 -0.03343 -0.10751 -0.10507 65 3S -0.07709 -0.00395 -0.00017 0.04230 0.07364 66 3PX 0.08327 -0.00298 -0.01485 -0.00070 -0.05979 67 3PY 0.03085 0.01362 0.00256 0.18191 0.15931 68 3PZ 0.02077 0.00268 0.00261 -0.13870 -0.17766 69 14 H 1S -0.17393 0.02666 -0.00885 -0.00011 -0.00083 70 2S -0.27644 0.04148 -0.02337 -0.04367 -0.03909 71 15 O 1S -0.00088 -0.00114 -0.00132 0.00392 -0.00077 72 2S 0.00462 0.00119 -0.00032 -0.00294 -0.00205 73 2PX -0.02204 0.01450 0.00161 0.00244 0.00573 74 2PY 0.31226 0.03409 -0.11837 -0.11264 -0.07672 75 2PZ 0.30434 -0.07491 0.11473 0.11067 0.08163 76 3S -0.02016 0.00491 0.01477 -0.02638 0.02106 77 3PX -0.01759 0.01781 -0.00195 0.00577 0.00079 78 3PY 0.36952 0.04548 -0.15731 -0.18026 -0.12799 79 3PZ 0.36322 -0.09776 0.15265 0.17393 0.13789 80 16 C 1S 0.00301 0.01194 -0.00429 -0.02618 0.00717 81 2S -0.00235 -0.01449 0.01178 0.02661 -0.00336 82 2PX -0.00470 0.01519 0.00331 -0.02299 0.02239 83 2PY -0.01768 -0.10825 -0.11498 0.20457 -0.17870 84 2PZ 0.00660 0.06509 0.11769 -0.13481 0.15485 85 3S -0.00759 -0.04099 -0.01627 0.14631 -0.07207 86 3PX -0.00879 0.00816 0.00989 -0.04162 0.06283 87 3PY -0.03457 -0.10443 -0.12568 0.34153 -0.39683 88 3PZ -0.00208 0.05376 0.14169 -0.18969 0.28989 89 17 H 1S -0.00426 -0.03051 0.02667 0.01813 0.02739 90 2S -0.00112 -0.03352 0.02948 -0.06327 0.07989 91 18 O 1S -0.00195 -0.00051 -0.00130 0.00099 0.00408 92 2S 0.00152 0.00043 0.00096 -0.00296 -0.00026 93 2PX -0.00546 -0.01498 -0.00993 0.01491 -0.00181 94 2PY -0.01095 0.11432 0.11375 -0.08560 0.07186 95 2PZ -0.00287 -0.08728 -0.10066 0.06599 -0.06454 96 3S 0.01005 0.00212 0.00996 0.00619 -0.04358 97 3PX -0.00208 -0.01733 -0.01368 0.01097 0.00827 98 3PY -0.01448 0.15491 0.15542 -0.13771 0.12196 99 3PZ -0.00062 -0.11492 -0.13864 0.10052 -0.11535 100 19 C 1S -0.00907 0.00003 0.00397 0.00250 0.00809 101 2S 0.00290 0.00101 -0.00132 -0.00204 0.00106 102 2PX -0.00751 0.00197 0.00464 0.00126 -0.00908 103 2PY 0.05630 -0.02462 -0.02823 -0.01162 -0.00013 104 2PZ -0.00816 0.02312 0.01205 0.00506 -0.02197 105 3S 0.09148 -0.00665 -0.04060 -0.02528 -0.12852 106 3PX 0.00610 0.00251 -0.00285 -0.00207 -0.03366 107 3PY 0.08239 -0.00355 -0.00374 -0.08185 0.04226 108 3PZ -0.01064 -0.00529 -0.00638 0.07692 -0.09475 109 20 H 1S -0.01499 0.00028 0.00502 0.00063 0.00276 110 2S -0.01955 -0.00351 0.01354 0.01390 0.03021 111 21 H 1S 0.03116 -0.03140 -0.03140 0.01682 -0.01489 112 2S -0.07702 -0.04031 -0.02224 0.13161 -0.02367 113 22 H 1S -0.01104 0.03288 0.02584 -0.01777 0.01180 114 2S -0.01425 0.05367 0.05796 -0.10677 0.18278 41 42 43 44 45 V V V V V Eigenvalues -- 0.21607 0.26093 0.26887 0.28887 0.30074 1 1 C 1S -0.00471 -0.08742 0.05622 0.01210 -0.02779 2 2S 0.00417 0.03339 -0.01485 -0.00178 0.01340 3 2PX -0.01389 -0.06033 -0.07771 -0.09029 0.06962 4 2PY 0.05978 0.03143 -0.03423 -0.02541 0.08308 5 2PZ -0.06452 0.06829 -0.07689 -0.00160 -0.03231 6 3S 0.05007 1.18530 -0.77055 -0.16265 0.29168 7 3PX -0.09631 -0.24495 -0.35777 -0.39146 0.30233 8 3PY 0.12862 0.19185 -0.04997 -0.00743 0.41584 9 3PZ -0.16836 0.33976 -0.30903 -0.00340 0.03685 10 2 H 1S -0.02647 0.02660 0.02473 0.00383 -0.02781 11 2S 0.09099 -0.54290 0.91219 0.43809 -0.47355 12 3 H 1S -0.00946 -0.02906 -0.01453 -0.03321 0.00326 13 2S -0.17394 -0.95466 -0.02426 -0.43237 0.07097 14 4 C 1S -0.02117 -0.04334 -0.04219 -0.01955 -0.01824 15 2S 0.01727 0.02042 0.00916 -0.00498 0.01331 16 2PX -0.00918 -0.07519 -0.05494 -0.09277 0.00511 17 2PY -0.10381 -0.04134 -0.01591 -0.02138 -0.04153 18 2PZ 0.10492 -0.10119 -0.03745 -0.02586 0.08288 19 3S 0.20670 0.71879 0.59214 0.39621 0.31049 20 3PX -0.09291 -0.23816 -0.19677 -0.26933 -0.02369 21 3PY -0.27837 -0.23644 -0.01559 -0.03590 -0.13562 22 3PZ 0.27297 -0.40177 -0.07915 -0.06718 0.24309 23 5 H 1S -0.01353 -0.01730 -0.04232 -0.02794 0.02098 24 2S -0.20776 -0.88870 -0.62754 -0.58053 -0.00809 25 6 C 1S -0.01109 -0.02276 -0.03318 -0.01787 0.01948 26 2S 0.01414 0.00933 0.01074 0.01412 -0.01146 27 2PX 0.03053 -0.01992 0.00897 -0.01519 0.03235 28 2PY 0.09680 -0.07890 -0.08456 -0.01803 0.05956 29 2PZ -0.12318 -0.02456 0.00473 -0.02721 -0.07589 30 3S 0.11500 0.36325 0.41143 0.16983 -0.15006 31 3PX 0.06629 0.19740 0.08746 -0.07129 0.11799 32 3PY 0.22341 -0.27447 -0.27420 -0.14640 0.19551 33 3PZ -0.28627 -0.12149 -0.00553 -0.14349 -0.17616 34 7 H 1S -0.01736 -0.04568 -0.03862 0.01063 0.01257 35 2S -0.16692 -0.59758 -0.57099 -0.25718 0.12149 36 8 C 1S -0.02948 -0.04443 0.03476 0.00636 0.03237 37 2S 0.01028 0.00929 -0.01267 -0.00374 -0.00771 38 2PX -0.01999 -0.02499 0.04506 -0.01666 0.01959 39 2PY 0.00030 0.05683 -0.06294 -0.07529 -0.07996 40 2PZ 0.02569 -0.03229 -0.00282 0.01545 -0.18466 41 3S 0.30049 0.70620 -0.49709 -0.13286 -0.36004 42 3PX -0.12063 -0.04078 0.21319 0.01775 0.01684 43 3PY 0.04357 0.16946 -0.24559 -0.29190 -0.37044 44 3PZ 0.12925 -0.18100 0.01003 0.07702 -0.75291 45 9 H 1S -0.03569 0.00764 -0.00007 0.00517 0.00908 46 2S -0.38502 -0.36387 0.51200 0.27789 0.99370 47 10 H 1S -0.01101 -0.00427 0.01569 0.00758 -0.02544 48 2S -0.12199 -0.43143 0.26553 -0.00255 -0.68409 49 11 C 1S 0.02299 -0.00101 0.00056 -0.01055 -0.04849 50 2S -0.00876 0.00462 -0.00643 0.01864 0.02173 51 2PX -0.01411 0.00718 -0.00976 0.02334 0.05031 52 2PY 0.13304 -0.04406 -0.00085 0.03872 -0.06166 53 2PZ -0.08190 0.02928 0.00654 -0.05345 -0.05638 54 3S -0.21687 -0.01901 -0.04805 0.04589 0.60221 55 3PX -0.11287 0.20324 -0.02429 -0.01920 0.15771 56 3PY 0.32237 -0.16128 0.02856 0.10244 -0.16658 57 3PZ -0.15322 0.08008 0.02956 -0.24396 -0.17173 58 12 H 1S 0.03354 -0.01276 -0.02449 0.01106 -0.06228 59 2S 0.27178 -0.09255 -0.03421 -0.23038 -0.83032 60 13 C 1S -0.00946 -0.01466 0.02955 0.01890 0.02558 61 2S -0.00413 0.01105 -0.03840 0.00351 0.00499 62 2PX -0.01473 -0.01676 0.04716 0.01986 0.04421 63 2PY -0.17656 0.03755 0.05435 -0.09520 -0.12155 64 2PZ 0.16991 0.02418 -0.14382 -0.00465 -0.06539 65 3S 0.14619 0.14409 -0.30662 -0.25480 -0.44800 66 3PX 0.00675 -0.00412 0.16409 -0.05566 0.25134 67 3PY -0.37123 0.16338 -0.03534 -0.26554 -0.24559 68 3PZ 0.36931 0.06422 -0.30420 -0.05775 -0.21296 69 14 H 1S -0.01284 0.02324 -0.03733 0.00154 0.02221 70 2S -0.11047 -0.20009 0.46878 0.35514 0.74077 71 15 O 1S -0.00028 0.00890 0.00559 -0.01808 0.00302 72 2S 0.00228 -0.00711 -0.00282 0.01305 0.00369 73 2PX 0.00604 0.01497 -0.01421 -0.00594 0.01703 74 2PY 0.13420 -0.00497 -0.01419 0.00249 0.03461 75 2PZ -0.13609 0.00379 0.06529 -0.01331 0.00824 76 3S -0.02014 -0.06581 -0.05463 0.15179 -0.06257 77 3PX 0.02141 0.03254 -0.01000 -0.04260 0.03613 78 3PY 0.23492 -0.02995 -0.02050 0.04336 0.07247 79 3PZ -0.24364 -0.00124 0.13189 -0.01264 0.04444 80 16 C 1S 0.02622 -0.04968 0.03522 -0.01847 -0.00591 81 2S 0.00692 0.03402 -0.01279 0.02209 0.00460 82 2PX -0.00071 0.04132 0.03046 -0.03859 0.01658 83 2PY -0.09526 0.00201 -0.02222 0.05205 -0.06613 84 2PZ -0.04396 0.00931 -0.15917 0.05441 0.05284 85 3S -0.46579 0.42186 -0.55875 0.28417 0.04145 86 3PX 0.05387 0.23440 0.06356 -0.23568 0.10444 87 3PY -0.28190 0.13405 -0.14378 0.19785 -0.10697 88 3PZ -0.16885 0.12996 -0.48197 0.19784 0.16407 89 17 H 1S 0.04103 0.00299 0.01633 0.03045 0.00067 90 2S 0.62125 -0.39651 0.81900 -0.35604 -0.10937 91 18 O 1S 0.01547 0.03760 0.02997 -0.04764 0.01133 92 2S -0.00569 -0.01685 -0.01043 0.01923 -0.00284 93 2PX -0.01412 0.03798 -0.02516 0.03424 -0.00171 94 2PY 0.00132 -0.05436 -0.04340 0.03858 0.01202 95 2PZ -0.00601 -0.05693 0.00357 0.01743 -0.04125 96 3S -0.14088 -0.33316 -0.27898 0.45750 -0.11163 97 3PX -0.02206 0.06258 -0.03602 0.05556 0.00182 98 3PY 0.00147 -0.11777 -0.08448 0.10919 -0.00857 99 3PZ -0.01068 -0.12545 0.00876 0.06321 -0.07256 100 19 C 1S -0.01015 0.00674 0.01059 -0.07734 0.00107 101 2S 0.00706 0.00092 0.00332 0.01924 0.00303 102 2PX -0.04221 -0.04541 -0.09185 0.16946 -0.03601 103 2PY 0.01052 -0.02906 -0.03172 0.01610 0.03021 104 2PZ -0.03125 -0.02163 -0.02977 0.07957 -0.03305 105 3S 0.07073 -0.17627 -0.28444 1.27113 -0.05394 106 3PX -0.12792 -0.15456 -0.34088 0.70393 -0.13159 107 3PY 0.09070 -0.12514 -0.05196 0.00410 0.16220 108 3PZ -0.07717 -0.11106 -0.03003 0.30045 -0.09911 109 20 H 1S 0.01116 -0.00792 0.02258 -0.02867 0.00781 110 2S 0.06715 0.02584 0.31857 -0.86185 0.14561 111 21 H 1S -0.00471 0.01040 0.00660 -0.00860 -0.00485 112 2S -0.17781 0.18012 0.13728 -0.40965 -0.22093 113 22 H 1S -0.00769 0.01096 -0.01206 -0.00802 0.00616 114 2S 0.08637 0.16247 0.14096 -0.90159 0.20534 46 47 48 49 50 V V V V V Eigenvalues -- 0.30978 0.32631 0.33408 0.34370 0.35561 1 1 C 1S 0.03708 0.00726 -0.00898 -0.01212 -0.03453 2 2S -0.01335 -0.00083 0.00028 0.00364 0.00402 3 2PX -0.03884 0.09401 -0.04551 0.01984 -0.12386 4 2PY -0.06637 -0.00253 -0.06005 0.04598 0.10501 5 2PZ 0.00615 -0.00141 0.11010 -0.00199 -0.09431 6 3S -0.42999 -0.09924 0.24688 0.12163 0.55691 7 3PX -0.09578 0.40222 -0.35100 0.16995 -0.45645 8 3PY -0.41186 -0.04094 -0.13213 0.26484 0.12496 9 3PZ -0.04231 0.01460 0.38610 0.07418 -0.46477 10 2 H 1S 0.01022 -0.00615 -0.01882 0.00605 0.00669 11 2S 0.44594 -0.28973 -0.19182 -0.27880 0.44607 12 3 H 1S 0.01410 0.02337 -0.01341 -0.01341 0.03083 13 2S 0.20382 0.57723 -0.43106 -0.01953 -0.75809 14 4 C 1S 0.02109 -0.01872 0.01963 -0.01782 -0.00540 15 2S -0.00410 0.01120 -0.01830 -0.00194 0.02365 16 2PX 0.00461 0.06971 0.05447 -0.06135 -0.00937 17 2PY 0.04460 -0.00936 0.05222 -0.01889 -0.05600 18 2PZ -0.08654 -0.00484 -0.04611 0.02422 0.04908 19 3S -0.37690 0.30327 -0.12785 0.34891 -0.21725 20 3PX 0.06891 0.28087 0.30110 -0.26522 -0.03757 21 3PY 0.09094 -0.11083 0.17572 -0.02157 -0.31488 22 3PZ -0.17316 -0.04910 -0.17123 0.04907 0.09711 23 5 H 1S 0.02484 0.00833 0.00138 0.00455 -0.00791 24 2S 0.14509 0.09791 0.37375 -0.33147 -0.12384 25 6 C 1S -0.01657 0.02656 0.01013 -0.02060 0.03816 26 2S 0.02339 -0.02049 0.00779 -0.00264 -0.00691 27 2PX 0.01049 -0.01012 -0.01146 0.04095 -0.03064 28 2PY -0.01303 -0.03803 0.02130 -0.00925 0.13826 29 2PZ 0.03217 -0.02492 0.09783 -0.02022 -0.01321 30 3S 0.05896 -0.34304 -0.23257 0.38664 -0.69909 31 3PX -0.06163 0.25823 0.13402 0.10706 -0.19621 32 3PY -0.05956 -0.20400 0.01706 0.02948 0.61345 33 3PZ 0.17812 -0.15037 0.27372 -0.07573 0.16551 34 7 H 1S 0.01092 -0.03606 -0.01222 0.00637 0.01120 35 2S -0.01235 -0.19767 0.36868 -0.19879 0.89324 36 8 C 1S -0.10114 0.00371 -0.03560 0.06331 -0.00291 37 2S 0.03083 -0.00007 0.02007 -0.02278 -0.01172 38 2PX -0.12797 -0.00149 0.01171 0.00845 0.00642 39 2PY -0.00965 0.01581 -0.07918 -0.00949 0.16693 40 2PZ -0.05687 -0.02746 0.08404 -0.02457 -0.01977 41 3S 1.42006 -0.03921 0.36247 -0.88595 0.26570 42 3PX -0.61291 -0.10337 0.18505 -0.02577 0.09764 43 3PY -0.05278 0.06910 -0.30643 -0.04130 0.71344 44 3PZ -0.24968 -0.13765 0.27523 -0.09638 0.11514 45 9 H 1S 0.02670 0.00604 0.00491 0.02808 -0.03945 46 2S -0.51511 0.03909 -0.03757 0.53868 -0.81976 47 10 H 1S -0.04222 -0.01320 0.01685 -0.01824 0.02801 48 2S -1.34147 -0.14482 0.13792 0.22592 0.29353 49 11 C 1S -0.03006 0.00332 0.01572 -0.00056 -0.03215 50 2S -0.00010 -0.00594 0.00213 0.00388 0.02056 51 2PX 0.03316 -0.02044 0.03053 -0.05274 0.04472 52 2PY -0.04562 -0.04274 0.11061 -0.06563 -0.12404 53 2PZ -0.09897 0.01613 -0.03496 -0.00600 0.09653 54 3S 0.65439 0.00296 -0.24194 -0.03967 0.30870 55 3PX 0.25484 -0.08449 0.20351 -0.38093 0.20055 56 3PY -0.13108 -0.13352 0.38274 -0.27753 -0.35197 57 3PZ -0.28726 0.05299 -0.03124 -0.18899 0.23074 58 12 H 1S -0.00853 -0.00140 -0.00413 0.01684 0.01377 59 2S -0.74882 0.04235 0.10998 -0.05650 -0.15441 60 13 C 1S -0.02444 -0.02427 0.04403 -0.06443 0.04244 61 2S 0.00070 0.00255 -0.01744 0.01845 -0.02072 62 2PX -0.00102 -0.03640 0.04922 -0.08751 0.04874 63 2PY 0.05205 0.06634 -0.12111 0.07448 0.08671 64 2PZ 0.00214 -0.00099 -0.01073 0.05114 -0.09646 65 3S 0.29934 0.35548 -0.66635 1.00990 -0.50876 66 3PX 0.07437 -0.10850 0.37416 -0.48922 0.12918 67 3PY 0.18666 0.16460 -0.35427 0.16073 0.22092 68 3PZ 0.17562 0.01460 -0.07558 0.11817 -0.20716 69 14 H 1S 0.01098 -0.00025 0.01971 -0.02251 0.00985 70 2S -0.24966 -0.36325 0.79353 -0.96850 0.39648 71 15 O 1S 0.01829 -0.00121 0.00432 -0.00780 -0.00691 72 2S -0.00865 0.00140 0.00266 -0.00168 0.00596 73 2PX 0.04906 0.02070 -0.00913 0.01593 -0.01194 74 2PY -0.01350 -0.03676 0.06835 -0.03000 -0.06653 75 2PZ -0.01210 0.00882 -0.01206 -0.02368 0.04493 76 3S -0.17586 0.00001 -0.08699 0.11180 0.05073 77 3PX 0.11858 0.03455 0.00363 0.01123 -0.03272 78 3PY -0.04163 -0.08094 0.13124 -0.06922 -0.12475 79 3PZ -0.03423 0.01283 -0.00843 -0.03780 0.09377 80 16 C 1S 0.04657 -0.00689 -0.01365 0.03272 0.03093 81 2S -0.02044 0.01033 0.01584 -0.02179 -0.02506 82 2PX -0.04213 0.09624 -0.00932 -0.04414 -0.05374 83 2PY -0.00255 -0.08976 0.07027 -0.01383 -0.12003 84 2PZ -0.07437 -0.04224 -0.00826 0.04902 0.05355 85 3S -0.53049 -0.07746 0.10338 -0.32396 -0.33079 86 3PX -0.15197 0.05026 0.10633 0.00922 -0.14395 87 3PY -0.07978 -0.17273 0.24828 0.01811 -0.43937 88 3PZ -0.27349 -0.13499 0.02515 0.09160 -0.05954 89 17 H 1S -0.00392 0.03900 -0.00529 0.01129 -0.00977 90 2S 0.57266 0.29892 -0.30555 0.07910 0.40448 91 18 O 1S -0.02933 0.07623 0.02623 -0.03768 -0.00610 92 2S 0.01665 -0.03596 -0.01199 0.01886 0.00487 93 2PX -0.01785 -0.08726 -0.04707 0.02648 -0.04865 94 2PY 0.03474 -0.05271 -0.05778 0.03988 0.05300 95 2PZ 0.03227 -0.10453 -0.04865 -0.00887 -0.01086 96 3S 0.25317 -0.66839 -0.24508 0.33913 0.03511 97 3PX -0.00509 -0.25986 -0.11718 0.11063 -0.07871 98 3PY 0.07889 -0.11976 -0.14455 0.06745 0.10439 99 3PZ 0.09002 -0.22906 -0.14503 -0.03143 -0.02847 100 19 C 1S 0.01322 -0.14455 -0.01977 0.03124 -0.02592 101 2S -0.00556 0.07042 0.00390 -0.01476 0.01667 102 2PX 0.01144 -0.07987 -0.12673 -0.03901 -0.02718 103 2PY 0.00431 -0.12455 0.01602 0.09326 0.00804 104 2PZ 0.04326 0.03014 0.14715 0.19028 0.05580 105 3S -0.12566 1.67975 0.16798 -0.31892 0.31153 106 3PX 0.01852 -0.24898 -0.59635 -0.21020 -0.11944 107 3PY 0.06967 -0.47589 0.11145 0.43097 0.09436 108 3PZ 0.27117 0.19572 0.64093 0.90089 0.27762 109 20 H 1S 0.01753 0.02429 0.04534 0.03485 0.02607 110 2S 0.27481 -0.70297 0.94373 1.23745 0.21550 111 21 H 1S -0.00890 0.01963 0.00516 -0.02600 -0.01645 112 2S 0.04178 -0.14567 -0.13641 -0.19365 -0.19182 113 22 H 1S -0.02217 0.00168 -0.01660 -0.04131 -0.00787 114 2S -0.23521 -1.12248 -0.79916 -0.78452 -0.43472 51 52 53 54 55 V V V V V Eigenvalues -- 0.36252 0.37774 0.39481 0.41290 0.42249 1 1 C 1S 0.02907 0.07943 -0.01690 0.00174 0.04441 2 2S -0.02152 -0.02881 0.00963 -0.00601 0.00368 3 2PX -0.10295 0.15024 -0.00134 0.01813 -0.05350 4 2PY 0.01361 -0.00480 0.03473 0.02763 -0.01687 5 2PZ 0.00677 -0.03495 -0.02685 0.07274 -0.13704 6 3S -0.18579 -1.06608 0.22077 0.07355 -0.95967 7 3PX -0.40091 0.92222 0.05939 0.12708 -0.63250 8 3PY 0.11013 -0.09856 0.16687 0.16907 0.07051 9 3PZ 0.09466 -0.04373 -0.02388 0.34358 -0.53806 10 2 H 1S 0.00025 0.02430 -0.01466 -0.01957 0.05146 11 2S 0.39760 0.04665 -0.13636 -0.48747 1.29657 12 3 H 1S -0.01192 0.00887 0.02783 -0.00807 -0.05440 13 2S -0.42043 1.46692 -0.07574 0.01382 -0.23780 14 4 C 1S -0.04784 -0.07763 0.00892 -0.03633 0.03320 15 2S 0.01658 0.04234 0.00516 0.01022 -0.01236 16 2PX -0.04319 -0.10194 -0.00071 -0.00206 0.02641 17 2PY 0.00670 -0.04638 0.00485 -0.00907 0.02747 18 2PZ -0.04416 -0.04808 0.01628 -0.00588 0.10764 19 3S 0.67604 1.02916 -0.15711 0.56839 -0.51608 20 3PX -0.23248 -0.79350 -0.04336 -0.16235 0.17540 21 3PY -0.11180 -0.31506 -0.01631 0.00203 0.36115 22 3PZ -0.27533 -0.30376 0.10968 -0.14741 0.62708 23 5 H 1S -0.00349 0.00517 0.02258 0.00363 -0.05121 24 2S -0.67039 -1.36982 0.11954 -0.35669 0.69060 25 6 C 1S 0.07956 0.03333 -0.01491 0.01568 -0.02516 26 2S -0.04084 -0.02972 -0.00615 0.00274 0.01068 27 2PX -0.02706 0.01607 0.03195 0.05637 -0.08926 28 2PY 0.08866 0.00247 0.00747 0.05355 0.02951 29 2PZ 0.14600 -0.03394 -0.00515 0.02270 -0.08764 30 3S -1.11270 -0.10277 0.27826 -0.14949 0.42393 31 3PX -0.01127 0.13762 0.02676 0.22504 -0.35513 32 3PY 0.58933 0.22849 0.16088 0.29479 -0.15304 33 3PZ 0.68756 0.10326 0.01015 0.29425 -0.49891 34 7 H 1S 0.00841 0.02782 -0.00135 0.01204 0.01323 35 2S 1.52620 0.33650 -0.01767 0.47558 -0.46727 36 8 C 1S 0.00500 -0.03573 -0.03718 0.02910 0.00848 37 2S -0.00194 0.01179 0.01776 -0.00496 -0.00842 38 2PX -0.02542 -0.00743 0.03646 0.06824 -0.00923 39 2PY -0.09319 0.05739 -0.02622 0.00640 0.00083 40 2PZ -0.05356 0.00800 -0.13379 0.11491 -0.03874 41 3S -0.12104 0.50508 0.47160 -0.41060 -0.03749 42 3PX -0.11113 -0.19794 0.17354 0.24896 -0.11159 43 3PY -0.48018 0.21447 -0.31810 0.08610 0.01090 44 3PZ -0.35351 0.01598 -0.81237 0.53118 -0.01822 45 9 H 1S 0.03229 -0.04661 -0.00659 0.02452 -0.01340 46 2S 0.66887 -0.57103 0.47795 -0.05425 0.02765 47 10 H 1S -0.01679 0.01517 0.00471 -0.00877 -0.01259 48 2S -0.52697 -0.18134 -0.85132 0.88106 -0.12440 49 11 C 1S 0.03131 -0.00214 0.08575 -0.05295 -0.02530 50 2S -0.01088 -0.00790 -0.03179 0.01199 0.01852 51 2PX -0.05822 0.02896 -0.01906 0.01749 -0.02129 52 2PY 0.02565 0.03236 0.00276 -0.00345 -0.00395 53 2PZ -0.02360 0.03022 0.14589 -0.09763 -0.02592 54 3S -0.43980 0.15120 -1.23497 0.88018 0.30756 55 3PX -0.23220 0.11728 -0.05027 0.35379 0.02883 56 3PY 0.09409 0.18375 0.33517 -0.05720 -0.09781 57 3PZ 0.01385 0.25073 0.89828 -0.46000 -0.16228 58 12 H 1S -0.00642 0.00932 -0.02276 -0.02407 -0.01056 59 2S 0.33648 0.21237 1.41492 -0.96325 -0.30597 60 13 C 1S -0.05199 0.03086 -0.00462 -0.00590 -0.01718 61 2S 0.02634 0.00074 0.00482 -0.02036 0.02436 62 2PX -0.07087 0.03345 0.01081 0.06559 -0.00698 63 2PY -0.00224 -0.02198 -0.04485 0.03580 0.00321 64 2PZ 0.04358 0.01619 -0.08716 0.06180 0.07125 65 3S 0.63734 -0.54364 -0.21023 0.19550 0.19854 66 3PX -0.31036 0.21912 0.39911 0.35904 -0.18544 67 3PY -0.00026 -0.01020 -0.04937 0.14145 0.02143 68 3PZ 0.10300 0.03252 -0.25255 0.33619 0.17459 69 14 H 1S -0.02929 0.02617 -0.03213 -0.00667 -0.00699 70 2S -0.61462 0.35173 0.38056 -0.20755 -0.33127 71 15 O 1S -0.00138 -0.00022 0.03360 0.04901 0.00789 72 2S -0.00539 0.00233 -0.02085 -0.02988 -0.01541 73 2PX 0.01002 -0.01682 -0.01212 0.01154 -0.02484 74 2PY 0.01269 0.00718 0.05919 0.06509 0.04070 75 2PZ -0.00990 -0.00208 0.05124 -0.03500 -0.01435 76 3S 0.05422 -0.01516 -0.31510 -0.44394 0.01527 77 3PX 0.00238 -0.02862 0.05428 0.13250 -0.04936 78 3PY 0.01854 0.01456 0.09734 0.09492 0.07068 79 3PZ -0.03140 -0.01242 0.09627 -0.08822 -0.05154 80 16 C 1S -0.01956 -0.03988 0.02862 0.02352 -0.06892 81 2S 0.01766 0.02053 -0.03485 0.00882 0.02521 82 2PX -0.03259 -0.01607 -0.01074 -0.00970 0.08592 83 2PY 0.04452 0.01369 -0.05959 -0.04992 0.00751 84 2PZ -0.01784 0.09057 0.04723 -0.04153 0.14868 85 3S 0.03594 0.42286 -0.32665 -0.55776 1.15973 86 3PX -0.00631 0.07084 0.14917 0.22058 0.02978 87 3PY 0.01896 0.18006 -0.11818 -0.07830 0.14985 88 3PZ -0.11082 0.33604 -0.03336 -0.15082 0.58048 89 17 H 1S -0.02205 -0.02348 0.00802 0.00464 -0.04466 90 2S -0.09900 -0.74093 0.25748 0.46153 -1.25218 91 18 O 1S 0.02452 -0.00046 -0.02512 -0.00950 0.03046 92 2S -0.01459 -0.00607 0.01230 0.00813 -0.01622 93 2PX -0.05664 0.03361 0.05518 0.02247 -0.01110 94 2PY -0.01445 0.00283 0.06061 0.07861 -0.01116 95 2PZ 0.01925 -0.02044 0.02510 -0.00632 -0.10187 96 3S -0.22539 0.02974 0.21144 0.06386 -0.27377 97 3PX -0.14988 0.04828 0.15753 0.07294 -0.06682 98 3PY -0.05324 -0.00951 0.16265 0.15547 -0.02562 99 3PZ 0.01612 -0.06333 0.01797 -0.00161 -0.22233 100 19 C 1S -0.01341 0.02017 0.04117 0.04493 0.01899 101 2S 0.01480 -0.01153 -0.04010 -0.02992 -0.01238 102 2PX -0.05135 -0.02782 0.09953 0.05694 -0.06756 103 2PY -0.02959 0.02730 -0.12517 -0.19558 -0.08814 104 2PZ -0.06223 0.06838 0.11458 0.03134 0.07352 105 3S 0.04595 -0.25030 -0.37903 -0.54561 -0.36790 106 3PX -0.15382 -0.09429 0.36444 0.31177 -0.23900 107 3PY -0.16963 0.07080 -0.48598 -0.81284 -0.59397 108 3PZ -0.30091 0.19083 0.41330 0.23242 0.15136 109 20 H 1S 0.00013 -0.00865 -0.02096 -0.02199 -0.03091 110 2S -0.21383 0.39562 -0.10645 -0.34388 0.14049 111 21 H 1S 0.01791 0.00309 0.01220 0.05601 0.07832 112 2S 0.09313 0.05144 0.91134 1.31210 0.86618 113 22 H 1S 0.01909 0.00898 -0.03528 -0.04425 0.02060 114 2S 0.27684 -0.10902 -0.51581 -0.30003 -0.23281 56 57 58 59 60 V V V V V Eigenvalues -- 0.46736 0.52809 0.53492 0.56331 0.60032 1 1 C 1S 0.08145 0.02708 0.02032 -0.00930 -0.03669 2 2S 0.00605 -0.00420 0.00154 -0.00795 -0.00108 3 2PX -0.00612 -0.01654 -0.01371 0.00799 0.10279 4 2PY 0.10090 0.09169 0.05072 -0.03709 0.00916 5 2PZ 0.02711 0.02362 0.11063 -0.01306 0.05714 6 3S -1.55023 -0.73974 -0.57583 0.19846 0.63366 7 3PX -0.51662 0.16450 0.01284 0.01917 0.76336 8 3PY 1.05752 0.69190 0.72005 -0.21741 -0.56452 9 3PZ 0.51551 0.39129 0.64855 -0.18300 -0.26717 10 2 H 1S 0.00887 -0.00939 -0.02749 0.06467 0.14065 11 2S 0.25052 -0.30875 -0.49705 0.17018 -0.38095 12 3 H 1S -0.04179 -0.01114 -0.05155 -0.06677 -0.08231 13 2S -0.21937 0.06286 -0.18245 -0.03083 0.47389 14 4 C 1S -0.07376 0.01425 -0.03204 0.02484 0.09868 15 2S 0.01902 -0.03656 -0.00138 0.00531 0.00243 16 2PX 0.08417 -0.15158 -0.04391 -0.00293 -0.10624 17 2PY 0.11764 0.05512 0.08492 -0.01804 -0.04466 18 2PZ 0.09288 0.03947 -0.00642 -0.00348 -0.03878 19 3S 1.57247 0.10825 0.95925 -0.62948 -2.43105 20 3PX 0.15784 -0.94181 -0.11530 -0.25137 -1.93527 21 3PY 1.01231 0.83661 0.76693 -0.14556 -0.14797 22 3PZ 0.58440 0.51105 0.32506 -0.05530 -0.23523 23 5 H 1S 0.02874 0.02915 0.06341 -0.03632 -0.01375 24 2S 0.45092 -0.17009 0.07971 -0.05303 -0.65758 25 6 C 1S -0.04101 -0.07470 -0.03231 -0.00946 -0.10160 26 2S 0.00107 0.01252 0.01674 0.00474 -0.02179 27 2PX 0.07293 -0.04614 -0.00037 -0.03390 -0.10371 28 2PY 0.05647 0.00824 -0.01929 0.03376 0.09666 29 2PZ 0.06066 -0.00838 0.00650 -0.00231 0.13133 30 3S 1.12654 1.43245 0.52561 0.26858 2.59203 31 3PX 1.03733 -0.40215 0.27201 -0.28916 -0.93636 32 3PY 0.33505 0.04843 -0.21298 0.21807 1.42717 33 3PZ 0.32294 -0.09957 -0.10696 0.11094 1.02667 34 7 H 1S 0.01766 0.09531 0.06184 -0.02167 -0.05469 35 2S 0.13931 -0.36283 -0.32091 0.13255 0.76709 36 8 C 1S -0.03078 -0.04276 0.06234 0.04937 0.02368 37 2S 0.01106 -0.00164 0.00437 0.04999 0.00810 38 2PX 0.02122 0.08370 -0.14749 0.12101 -0.04740 39 2PY 0.04527 0.03143 0.01289 -0.02027 0.03245 40 2PZ -0.00316 0.00057 -0.02951 0.04173 0.04092 41 3S 0.51020 0.85601 -1.32904 -1.34122 -0.77077 42 3PX 0.11154 0.98093 -1.71034 -0.99133 -0.74853 43 3PY 0.11186 -0.07735 0.06298 -0.23766 0.46097 44 3PZ 0.11928 -0.02235 -0.16191 -0.32627 0.26863 45 9 H 1S -0.00622 0.04502 -0.08004 -0.00011 0.01490 46 2S -0.40547 0.02763 -0.18675 0.49567 -0.43647 47 10 H 1S 0.00610 0.01228 0.00492 -0.07030 -0.08875 48 2S -0.01330 0.23158 -0.53726 -0.12169 0.08636 49 11 C 1S 0.01317 0.06108 -0.10553 -0.06937 0.01860 50 2S 0.00466 -0.01449 0.03150 -0.03045 -0.01866 51 2PX -0.00731 0.08642 -0.11913 -0.14347 -0.11172 52 2PY -0.01966 -0.06363 0.06601 0.06415 -0.03409 53 2PZ 0.01184 -0.01943 0.10670 0.11374 -0.06249 54 3S -0.25749 -1.06994 1.93032 2.04228 -0.12476 55 3PX 0.12844 0.78742 -1.30090 -0.52976 -1.36011 56 3PY -0.19560 -0.10810 0.56062 1.02498 -0.60899 57 3PZ -0.09930 -0.12330 0.72265 1.19421 -0.57241 58 12 H 1S -0.01018 -0.01664 0.02834 -0.08478 -0.03638 59 2S -0.09228 -0.05057 0.62090 0.81678 -0.10961 60 13 C 1S -0.01219 -0.04154 0.07345 -0.00442 -0.04048 61 2S -0.00900 0.00261 -0.00060 -0.02238 -0.00148 62 2PX -0.01424 0.01989 -0.01329 0.06961 -0.03877 63 2PY 0.03773 -0.00859 0.01704 0.04891 -0.12110 64 2PZ -0.02893 0.00903 0.00729 0.09212 -0.15796 65 3S 0.24994 0.55845 -1.17125 -0.30201 0.92243 66 3PX -0.00345 0.26295 0.20391 2.00371 -0.20253 67 3PY 0.02244 0.10052 0.02524 0.63273 -0.73809 68 3PZ -0.07188 0.08721 -0.00771 0.57997 -0.80039 69 14 H 1S 0.00696 0.00547 0.00235 -0.03729 -0.00970 70 2S -0.05093 -0.24793 0.52587 0.00617 0.57615 71 15 O 1S 0.00107 0.03597 -0.03194 0.08133 0.00425 72 2S 0.00263 -0.01807 0.02695 0.00329 0.00084 73 2PX 0.03523 0.09017 -0.12316 0.11844 0.00534 74 2PY -0.02446 0.00265 -0.01836 -0.08855 0.05107 75 2PZ 0.01322 0.01912 -0.03041 -0.05915 0.03621 76 3S -0.04262 -0.39120 0.25573 -1.26928 -0.06363 77 3PX 0.06675 0.24519 -0.25769 0.55109 0.04548 78 3PY -0.04724 -0.00567 -0.02386 -0.17081 0.14064 79 3PZ 0.03048 0.00924 -0.03890 -0.13325 0.15013 80 16 C 1S 0.02922 0.07451 0.06082 -0.02001 0.02304 81 2S -0.00999 -0.04210 -0.03644 0.00474 -0.01601 82 2PX 0.18344 -0.11426 -0.01996 -0.01666 0.06784 83 2PY 0.06722 0.07874 0.06618 -0.03286 0.01308 84 2PZ 0.02521 0.13543 0.05277 0.02263 -0.00272 85 3S -0.88165 -0.69914 -0.70803 0.27227 -0.71514 86 3PX 1.37831 -0.57932 -0.28706 0.22123 1.22688 87 3PY 0.35948 0.42986 0.29099 -0.04561 -0.13516 88 3PZ 0.15618 0.51565 0.24491 -0.02678 -0.16950 89 17 H 1S 0.00999 0.00928 0.05389 -0.05257 -0.07328 90 2S -0.15448 -0.25529 0.04054 -0.14924 0.26657 91 18 O 1S 0.01976 -0.04229 -0.02325 0.00713 0.02126 92 2S -0.00204 0.02722 0.01058 0.00348 0.01865 93 2PX 0.12098 -0.24794 -0.13131 0.02886 -0.00538 94 2PY -0.03953 -0.00503 0.03163 -0.03012 -0.02892 95 2PZ -0.02110 0.03395 0.02312 -0.00128 -0.04431 96 3S -0.27131 0.40832 0.26462 -0.13168 -0.45796 97 3PX 0.33430 -0.73936 -0.40068 0.11174 0.13007 98 3PY -0.15051 0.01771 0.06191 -0.08013 -0.11807 99 3PZ -0.10940 0.09279 0.06557 -0.03152 -0.15341 100 19 C 1S -0.00131 -0.03730 0.00057 -0.02175 0.00123 101 2S -0.01151 0.01709 -0.00013 0.01062 -0.02571 102 2PX 0.10929 -0.01972 -0.04442 0.05087 0.09842 103 2PY 0.04770 -0.00307 -0.05275 0.05112 -0.02759 104 2PZ -0.02297 -0.03209 -0.00804 -0.01249 -0.03787 105 3S 0.21383 0.44637 -0.06714 0.36645 0.09868 106 3PX 0.33836 -0.43758 -0.17721 0.01327 0.07083 107 3PY 0.32284 -0.09126 -0.35861 0.42845 -0.09943 108 3PZ -0.01367 -0.32476 -0.09460 -0.05395 0.03246 109 20 H 1S 0.01186 0.06510 0.00891 0.03519 0.04113 110 2S -0.20889 -0.13450 -0.07521 -0.00965 -0.21827 111 21 H 1S -0.06413 0.00157 0.06162 -0.08051 0.00155 112 2S -0.46903 -0.19051 0.40113 -0.66638 0.05546 113 22 H 1S -0.02308 0.05611 0.00617 0.01600 -0.05472 114 2S 0.00884 0.14879 0.03162 0.03044 -0.07462 61 62 63 64 65 V V V V V Eigenvalues -- 0.62480 0.66935 0.85403 0.89188 0.92447 1 1 C 1S -0.02242 -0.04543 -0.00022 0.01538 0.01426 2 2S -0.00590 -0.04205 -0.07480 -0.03681 -0.01988 3 2PX 0.03476 -0.07591 -0.15120 -0.27193 0.09324 4 2PY 0.01867 0.01858 0.29104 -0.12346 0.11325 5 2PZ 0.02053 -0.03336 0.15103 -0.04672 0.03839 6 3S 0.40621 1.57926 -0.09868 0.10020 -0.22842 7 3PX 0.43185 -0.08516 0.31807 0.44044 -0.27050 8 3PY -0.26760 -1.47542 -0.23802 0.29874 -0.02128 9 3PZ -0.14032 -1.03439 -0.15576 0.17121 0.05344 10 2 H 1S 0.06488 0.03676 -0.00061 -0.22834 0.11372 11 2S -0.25300 0.68723 -0.08355 -0.06454 0.05728 12 3 H 1S -0.03129 0.13545 0.14592 0.27154 -0.06126 13 2S 0.23135 -0.05423 0.02237 -0.04610 -0.03545 14 4 C 1S 0.06324 0.01457 0.01317 0.00544 -0.01559 15 2S 0.02003 -0.03655 -0.06696 -0.03403 -0.09866 16 2PX -0.02283 0.04729 -0.00549 -0.32411 -0.00019 17 2PY -0.02463 -0.21877 -0.20983 0.16244 -0.18523 18 2PZ -0.04181 -0.10929 -0.10361 0.10679 0.30889 19 3S -1.56717 0.17884 -0.34180 -0.21098 0.22393 20 3PX -1.27987 1.26968 -0.47256 0.12825 0.01673 21 3PY -0.06756 -2.05312 0.38521 -0.02375 0.22625 22 3PZ -0.05746 -1.06714 0.22335 -0.00972 -0.15343 23 5 H 1S -0.00519 0.13185 0.13499 0.15178 -0.20321 24 2S -0.35778 -0.29004 -0.12232 -0.04144 0.09653 25 6 C 1S -0.07481 -0.04336 -0.01025 -0.00578 0.01065 26 2S 0.03593 0.01168 -0.10257 -0.10186 -0.07844 27 2PX -0.05240 0.18356 -0.24733 0.17533 0.05854 28 2PY 0.12019 0.04035 -0.17525 -0.13414 -0.22586 29 2PZ 0.03596 0.00539 -0.04015 -0.03653 0.26941 30 3S 1.73159 0.66543 0.26969 0.12494 -0.03565 31 3PX -0.56579 3.21830 -0.04805 -0.55009 -0.13321 32 3PY 0.99786 0.52526 0.36587 0.19549 0.01678 33 3PZ 0.68187 0.25917 0.20830 0.02038 -0.22316 34 7 H 1S -0.01691 0.02422 0.10270 0.06067 -0.09577 35 2S 0.50759 -0.00513 0.10530 0.00668 -0.00796 36 8 C 1S -0.00930 0.01557 0.00409 0.02004 -0.00180 37 2S -0.02580 -0.01879 -0.04920 -0.06011 -0.06916 38 2PX 0.01033 -0.00472 -0.13729 -0.35136 -0.14952 39 2PY -0.14294 -0.01582 0.06942 0.02336 0.29578 40 2PZ -0.09393 0.04818 0.08389 0.07094 0.07587 41 3S 0.73064 -0.28886 -0.13370 -0.43821 0.16298 42 3PX 0.78026 -0.06762 0.20633 0.16620 0.22834 43 3PY -0.49774 0.02319 -0.13572 0.04406 -0.52764 44 3PZ -0.47290 -0.01769 -0.20233 -0.08346 -0.24344 45 9 H 1S -0.07744 0.03316 0.13013 0.02071 0.25442 46 2S 0.79861 0.15677 0.12331 0.01331 0.07966 47 10 H 1S 0.13302 -0.03986 -0.05356 0.06155 -0.22447 48 2S -0.27509 0.08260 0.01142 0.03562 -0.03981 49 11 C 1S -0.05676 -0.00450 -0.01015 -0.02352 -0.03278 50 2S 0.03757 -0.00591 -0.06158 -0.10799 0.01432 51 2PX 0.15097 0.00581 0.21989 0.12843 0.18879 52 2PY 0.09527 -0.02067 0.14243 0.16594 0.21858 53 2PZ 0.06836 -0.01980 0.05110 -0.03752 0.16047 54 3S 0.51646 0.07526 0.30077 0.24769 0.07498 55 3PX 1.76433 -0.16503 -0.07048 -0.44808 0.08176 56 3PY 0.59228 0.04636 0.05190 0.01454 0.01088 57 3PZ 0.66761 0.04192 0.15949 0.03178 -0.19505 58 12 H 1S 0.06917 0.00754 -0.06490 -0.11113 -0.27570 59 2S -0.13675 0.05945 0.10715 0.12090 -0.02720 60 13 C 1S 0.09719 -0.00138 0.00887 0.01288 0.04499 61 2S -0.01880 -0.00831 0.01982 -0.10800 -0.03198 62 2PX -0.01480 -0.00485 0.04697 0.02801 -0.12857 63 2PY 0.21363 0.01728 -0.20482 0.16257 0.16513 64 2PZ 0.21988 0.04402 0.04684 -0.04259 -0.01432 65 3S -1.73114 0.05146 -0.08802 0.16802 -0.32110 66 3PX -0.39682 0.03381 0.27328 0.19361 0.00320 67 3PY 0.93473 -0.04465 0.42259 -0.11537 -0.07534 68 3PZ 0.99207 -0.04021 0.21683 0.09012 0.16144 69 14 H 1S 0.04735 0.01108 -0.06994 -0.11029 0.12980 70 2S -0.75095 -0.02611 -0.06434 0.07880 -0.01059 71 15 O 1S -0.05636 0.00154 0.00924 0.00706 -0.02159 72 2S 0.01456 -0.00058 0.00463 0.00029 0.02520 73 2PX -0.09793 -0.00408 0.01270 -0.01406 -0.07733 74 2PY -0.03900 0.01110 -0.05830 -0.00858 0.00653 75 2PZ -0.05763 0.00163 -0.04043 -0.03848 -0.02278 76 3S 0.72351 -0.02743 -0.16755 -0.14579 0.15359 77 3PX -0.39665 0.00343 0.07630 0.05167 -0.14162 78 3PY -0.18472 0.00979 -0.06717 -0.00071 -0.00279 79 3PZ -0.19354 0.00292 -0.05007 -0.02414 -0.03334 80 16 C 1S 0.02955 0.10012 -0.02965 -0.01899 0.00932 81 2S -0.01572 -0.02800 -0.00873 -0.10700 -0.02241 82 2PX 0.03775 0.05343 0.54856 0.10790 -0.09663 83 2PY -0.00692 0.12001 0.09157 -0.14642 -0.21232 84 2PZ -0.04131 0.21574 -0.09401 -0.10152 0.24368 85 3S -0.69158 -2.40432 -0.04171 0.57503 0.05887 86 3PX 0.83431 1.08334 -0.36568 0.09060 -0.01491 87 3PY -0.16772 1.46944 -0.37457 0.10042 0.10118 88 3PZ -0.17515 1.25809 -0.17962 0.26537 -0.28814 89 17 H 1S -0.01961 0.02269 -0.03509 -0.41782 0.08970 90 2S 0.38667 -1.04067 0.29692 -0.11530 0.06528 91 18 O 1S 0.01302 -0.02814 0.02956 0.00790 -0.00383 92 2S 0.01039 0.00590 -0.06617 0.01611 0.00062 93 2PX 0.00873 -0.07473 0.08995 0.07248 -0.04017 94 2PY -0.02465 0.01783 -0.01433 -0.02736 -0.04737 95 2PZ -0.01726 0.01547 -0.04356 -0.06892 0.04713 96 3S -0.28926 0.35193 0.02813 -0.21845 0.04994 97 3PX 0.10178 -0.44414 0.16022 0.06441 0.01954 98 3PY -0.06734 -0.06292 0.06524 -0.08915 -0.06610 99 3PZ -0.08541 -0.00978 0.00384 -0.13199 0.07611 100 19 C 1S 0.00029 0.00522 -0.00731 0.00930 -0.00352 101 2S -0.01400 -0.03087 0.05195 -0.06932 0.01158 102 2PX 0.07658 0.06980 -0.26520 0.37985 -0.07649 103 2PY -0.00187 -0.02744 0.14013 0.03148 -0.30900 104 2PZ 0.00192 -0.01422 0.06069 -0.04914 0.07099 105 3S 0.05336 0.09733 -0.08389 0.07468 -0.00106 106 3PX 0.05261 -0.07264 0.31804 -0.43968 0.04436 107 3PY -0.03792 -0.11900 -0.23677 0.04789 0.54745 108 3PZ 0.03132 -0.19183 -0.05345 0.18193 -0.19282 109 20 H 1S 0.02445 0.06054 -0.23653 0.17389 0.04848 110 2S -0.11286 -0.20061 0.09716 0.01916 0.01135 111 21 H 1S -0.02304 -0.01843 0.14460 -0.01749 -0.23353 112 2S 0.04700 0.06080 0.00943 -0.04813 -0.07428 113 22 H 1S -0.03244 0.02089 0.03628 -0.07439 0.12511 114 2S -0.08209 0.11117 -0.04740 -0.03675 0.06015 66 67 68 69 70 V V V V V Eigenvalues -- 0.92656 0.94458 0.95000 0.96906 1.00080 1 1 C 1S 0.00770 0.00544 -0.00926 -0.02671 -0.00729 2 2S 0.00560 0.03151 -0.01463 0.11189 0.04877 3 2PX 0.11412 -0.10987 -0.00112 0.15079 -0.00410 4 2PY 0.07280 -0.43847 0.22306 -0.10846 -0.03172 5 2PZ -0.11289 0.16855 -0.11767 -0.46858 0.26145 6 3S -0.07288 0.26176 -0.16009 0.30947 -0.21678 7 3PX -0.32314 0.29879 -0.01932 -0.12884 0.08832 8 3PY -0.07697 0.46769 -0.25850 -0.10049 0.00191 9 3PZ 0.10220 -0.42318 0.21629 0.64394 -0.32193 10 2 H 1S 0.06512 0.12451 -0.12140 -0.26125 0.08869 11 2S 0.11817 -0.00921 0.00254 -0.08868 -0.01187 12 3 H 1S -0.06120 0.13225 -0.01969 -0.09305 0.03670 13 2S -0.06675 0.06796 -0.01465 -0.02555 0.04577 14 4 C 1S -0.01339 0.01647 0.00285 0.05277 -0.01680 15 2S -0.06168 0.12731 -0.04033 -0.10343 0.12909 16 2PX -0.02202 -0.06604 0.06042 -0.19515 0.33806 17 2PY -0.04571 0.12683 -0.08130 0.14538 -0.23144 18 2PZ 0.12599 0.19428 -0.22956 -0.00630 0.02165 19 3S 0.18930 -0.13567 0.02589 -0.05991 0.05538 20 3PX 0.25677 -0.09915 -0.01330 0.09215 -0.37918 21 3PY -0.05000 -0.31173 0.22162 -0.45402 0.24946 22 3PZ -0.10803 -0.15630 0.21145 -0.29707 0.07041 23 5 H 1S -0.13091 0.07772 0.05936 0.05524 -0.01916 24 2S 0.11419 -0.12180 0.06240 -0.17202 -0.04102 25 6 C 1S 0.00670 -0.03452 0.02959 -0.06699 0.03851 26 2S -0.05550 0.05788 -0.06135 0.03875 0.09340 27 2PX 0.11703 -0.08747 -0.20182 0.12812 -0.15841 28 2PY -0.12441 0.05477 -0.06177 0.13325 -0.12654 29 2PZ 0.10373 0.18656 -0.21367 0.20563 0.14432 30 3S -0.15567 0.30322 -0.11368 0.37802 0.00888 31 3PX -0.01433 0.21941 0.06811 0.21353 0.20229 32 3PY 0.08090 0.10462 -0.03232 0.17643 -0.07258 33 3PZ -0.16769 -0.04274 0.08481 0.04680 -0.15468 34 7 H 1S -0.07107 -0.12886 0.14571 -0.25226 0.17255 35 2S -0.00600 0.04968 -0.08737 0.20734 -0.15455 36 8 C 1S -0.01447 -0.00907 0.01073 0.01570 0.00994 37 2S 0.01267 0.03461 -0.02012 -0.02018 0.01394 38 2PX 0.07026 -0.24112 0.05359 -0.04976 -0.13213 39 2PY 0.18253 -0.30503 0.10454 0.30913 -0.01386 40 2PZ 0.01513 0.20320 -0.18139 -0.28606 -0.17697 41 3S 0.18722 -0.29761 -0.00757 -0.08911 -0.24772 42 3PX 0.09437 0.30515 -0.07707 0.12470 0.19774 43 3PY -0.34716 0.51440 -0.14547 -0.48176 0.05591 44 3PZ -0.12320 -0.29831 0.31633 0.48885 0.20005 45 9 H 1S 0.15532 -0.16136 0.03425 0.09613 -0.01438 46 2S 0.05900 -0.01147 0.01295 0.06484 0.05152 47 10 H 1S -0.09588 0.00417 0.12963 0.27642 0.13162 48 2S -0.04180 0.00836 0.03654 0.05944 0.02175 49 11 C 1S -0.00663 -0.00228 0.00881 -0.00998 0.01014 50 2S 0.06932 -0.06934 0.00200 0.09572 -0.03623 51 2PX 0.17957 0.19165 -0.08366 0.03145 0.00961 52 2PY 0.09232 -0.10035 0.08416 0.04880 0.04468 53 2PZ 0.20835 0.04952 -0.08573 0.00000 -0.17929 54 3S 0.12197 0.03316 -0.03025 0.05622 -0.04220 55 3PX 0.14949 -0.28196 -0.02148 -0.07936 -0.15012 56 3PY -0.03901 -0.00138 -0.00455 0.15856 0.18000 57 3PZ 0.00339 0.08260 0.00900 -0.06806 0.11151 58 12 H 1S 0.01086 0.01752 0.09300 0.11472 0.14181 59 2S 0.01594 0.04332 0.00628 -0.04290 0.03521 60 13 C 1S 0.01847 -0.00639 -0.00567 -0.01165 -0.02247 61 2S 0.07610 -0.05359 0.00432 0.01449 -0.03706 62 2PX -0.09569 0.12515 -0.03459 0.06437 0.14905 63 2PY -0.18981 -0.12953 0.11634 0.09366 0.38344 64 2PZ -0.00218 0.08055 -0.13099 -0.26506 -0.45445 65 3S -0.26581 0.27120 0.03341 0.16017 0.26216 66 3PX 0.09705 0.11564 0.01227 0.14765 0.07328 67 3PY 0.39977 0.20495 -0.15424 0.03754 -0.31169 68 3PZ 0.21900 0.00855 0.08583 0.43531 0.56056 69 14 H 1S 0.04618 -0.16552 -0.02072 -0.15417 -0.23723 70 2S -0.12023 -0.01140 0.02043 -0.06386 -0.01039 71 15 O 1S -0.00983 0.01617 0.00247 0.01374 0.01905 72 2S 0.01770 -0.01049 -0.01075 -0.00782 -0.01775 73 2PX -0.03196 0.02037 -0.01368 0.03306 0.05943 74 2PY -0.04156 -0.03177 0.03102 -0.05636 -0.02707 75 2PZ -0.03586 -0.04116 -0.01260 -0.03616 -0.04448 76 3S 0.03518 -0.17929 -0.00436 -0.16284 -0.17091 77 3PX -0.06143 0.12221 -0.00239 0.10005 0.13412 78 3PY -0.06161 -0.03169 0.01785 -0.00475 0.04096 79 3PZ -0.03754 -0.00809 -0.00490 -0.06515 -0.07360 80 16 C 1S 0.01492 0.01153 -0.03554 0.02858 -0.02549 81 2S -0.06848 0.03997 -0.05764 0.07156 0.12619 82 2PX -0.22468 0.02081 -0.08975 0.29524 -0.17759 83 2PY 0.31927 0.00644 0.08627 0.01381 -0.24868 84 2PZ -0.09587 0.18122 -0.02407 0.11948 0.22505 85 3S 0.02563 -0.28250 0.39557 -0.50558 0.00803 86 3PX 0.17524 0.21700 -0.04216 0.15046 -0.02678 87 3PY -0.33662 0.08125 -0.07322 0.19881 0.32956 88 3PZ 0.12809 -0.14029 0.11408 -0.03070 -0.13739 89 17 H 1S 0.01970 0.14341 -0.24817 0.18079 0.00355 90 2S 0.02488 -0.04992 -0.12633 -0.09414 -0.17758 91 18 O 1S -0.00968 0.00525 0.00464 0.00748 -0.00611 92 2S 0.02804 -0.04024 -0.04562 -0.02536 0.01451 93 2PX -0.05208 -0.10751 -0.08214 -0.03533 0.03312 94 2PY 0.10079 -0.04193 -0.08983 -0.02610 0.06431 95 2PZ -0.05266 -0.05923 -0.10506 -0.01226 0.01571 96 3S -0.08115 0.18772 0.22874 0.08664 -0.01679 97 3PX -0.02539 0.06980 0.13472 -0.00811 -0.06887 98 3PY 0.12589 0.00589 -0.02685 -0.00052 0.01435 99 3PZ -0.12606 0.00274 -0.05392 0.03044 0.01364 100 19 C 1S 0.00383 -0.02118 -0.02251 -0.00968 0.00609 101 2S -0.00946 0.08324 0.07230 0.03712 -0.01118 102 2PX 0.08346 -0.43861 -0.30454 -0.24541 0.08771 103 2PY 0.32378 -0.18951 -0.46314 0.05156 0.29165 104 2PZ -0.41432 -0.30746 -0.41456 0.02008 -0.09223 105 3S -0.02028 0.02000 0.04848 0.01997 -0.00364 106 3PX -0.09017 0.47102 0.21609 0.32395 -0.07092 107 3PY -0.70139 0.21409 0.77366 -0.14772 -0.47052 108 3PZ 0.85089 0.45047 0.71141 -0.14302 0.15891 109 20 H 1S 0.14573 0.01022 0.24505 -0.18618 -0.01077 110 2S -0.03465 -0.01670 0.06279 -0.03475 -0.02348 111 21 H 1S 0.33361 -0.06207 -0.28138 0.05691 0.17603 112 2S 0.17427 -0.03315 -0.10870 -0.01287 0.03952 113 22 H 1S -0.44852 -0.19182 -0.25726 0.06003 -0.07295 114 2S -0.11864 -0.04657 -0.06906 0.00071 -0.01893 71 72 73 74 75 V V V V V Eigenvalues -- 1.01985 1.03288 1.04147 1.06158 1.08092 1 1 C 1S 0.01096 0.01945 0.03475 0.02764 -0.02983 2 2S 0.04022 -0.07724 -0.03728 0.08615 -0.01522 3 2PX -0.08196 -0.07925 0.03061 -0.06661 0.06597 4 2PY -0.17801 0.17728 0.31497 0.02114 -0.10653 5 2PZ 0.17943 0.16744 0.24428 0.22082 -0.24551 6 3S 0.06993 0.04102 -0.09662 -0.24385 0.02900 7 3PX 0.13699 0.04745 -0.03904 0.02115 -0.13297 8 3PY 0.17927 -0.24269 -0.27586 -0.24050 0.09864 9 3PZ -0.30449 -0.19536 -0.46401 -0.20659 0.42727 10 2 H 1S 0.13258 0.05277 0.26609 0.19154 -0.18114 11 2S -0.00622 0.07402 0.05132 0.02191 0.02161 12 3 H 1S 0.12459 0.01387 0.13901 0.21700 -0.16465 13 2S 0.00104 0.03235 0.01260 -0.02974 -0.04290 14 4 C 1S 0.00696 -0.02401 -0.05538 -0.01689 0.01229 15 2S 0.02005 -0.06780 -0.02231 0.07228 0.06847 16 2PX -0.19345 -0.07281 0.15306 -0.16192 0.13437 17 2PY 0.07604 0.14773 0.28043 -0.19432 -0.40875 18 2PZ 0.16567 -0.03274 -0.11929 0.56770 0.13589 19 3S -0.10148 -0.06927 -0.09026 -0.23591 0.06267 20 3PX 0.19958 0.12352 -0.24936 0.17937 0.00516 21 3PY -0.13408 -0.19600 -0.28908 0.18249 0.47024 22 3PZ -0.12816 -0.01084 0.11751 -0.52811 -0.15348 23 5 H 1S 0.08154 -0.09383 -0.36435 0.03806 0.19127 24 2S -0.00992 -0.00577 0.04013 -0.02788 -0.05451 25 6 C 1S -0.02015 -0.00764 0.01085 -0.01004 0.01821 26 2S -0.04065 0.04046 -0.03552 0.03967 0.22147 27 2PX -0.03265 0.42546 0.41191 0.15145 0.12235 28 2PY 0.15523 0.13430 0.18356 -0.06953 -0.02117 29 2PZ -0.20475 -0.00900 -0.16591 0.10740 0.22634 30 3S -0.09340 0.14029 0.17049 -0.03057 0.00113 31 3PX -0.02504 -0.19969 -0.35472 -0.21427 -0.02133 32 3PY -0.02984 -0.13782 -0.16358 0.08961 -0.01445 33 3PZ 0.20059 0.01037 0.11338 -0.00236 -0.21432 34 7 H 1S -0.06892 0.11041 -0.03789 0.05178 0.36559 35 2S 0.05716 -0.06883 -0.01590 0.00387 -0.19212 36 8 C 1S -0.02486 -0.00885 0.01205 0.02094 -0.02830 37 2S 0.16014 0.02054 0.01955 0.11291 -0.04648 38 2PX 0.37023 0.20307 -0.32118 0.18525 0.08406 39 2PY -0.11212 0.00602 0.06131 0.17860 -0.06988 40 2PZ 0.12011 0.07957 -0.02934 -0.29944 0.07613 41 3S -0.04986 0.07146 -0.32083 -0.10521 0.11588 42 3PX -0.26367 -0.38398 0.49075 -0.28515 -0.16368 43 3PY 0.17531 -0.14666 -0.25872 -0.14070 0.02620 44 3PZ -0.36993 -0.19448 0.04456 0.30187 -0.16343 45 9 H 1S 0.06874 -0.00628 0.20061 0.07936 -0.14166 46 2S -0.00671 0.05836 0.13061 -0.04752 0.02392 47 10 H 1S -0.16832 -0.17955 0.14912 0.24332 -0.17748 48 2S -0.05447 -0.10864 0.04668 -0.13464 -0.04948 49 11 C 1S 0.03040 0.01384 -0.00851 0.01626 0.02725 50 2S 0.08165 -0.03133 0.05973 0.04505 -0.04546 51 2PX 0.14736 -0.09740 0.08333 -0.30984 0.21155 52 2PY 0.26625 -0.14568 -0.19451 0.11317 -0.33229 53 2PZ -0.01697 0.10796 0.07605 -0.35200 0.15438 54 3S 0.33814 -0.16625 0.04025 0.06850 0.25253 55 3PX 0.15945 0.01799 -0.18139 0.24465 -0.18888 56 3PY -0.21878 0.35629 0.33511 -0.01827 0.44898 57 3PZ 0.17040 -0.09210 0.10807 0.56400 0.08564 58 12 H 1S 0.17689 -0.06342 0.21398 0.28715 0.21432 59 2S -0.08094 0.17792 0.04717 0.02938 0.06952 60 13 C 1S 0.01274 0.00695 -0.00918 -0.01735 0.00201 61 2S 0.16161 0.02988 -0.04726 0.02960 -0.02731 62 2PX -0.32235 0.01743 -0.07523 0.02661 -0.24623 63 2PY 0.16114 0.34272 -0.20148 -0.25124 -0.14871 64 2PZ -0.59325 -0.02422 -0.16564 0.20372 -0.17524 65 3S -0.40845 -0.21361 0.08507 -0.22841 -0.14805 66 3PX 0.17805 -0.04082 0.23121 -0.03258 0.25241 67 3PY 0.06322 -0.63247 0.40872 0.33317 0.28119 68 3PZ 0.76023 -0.16357 0.43672 -0.30187 0.40400 69 14 H 1S 0.13400 0.27954 -0.33670 -0.03970 -0.17296 70 2S -0.20878 0.11228 -0.02515 0.04900 -0.03903 71 15 O 1S -0.02161 -0.00821 0.00740 0.00321 -0.00999 72 2S 0.03001 0.01536 -0.00755 -0.01513 0.01510 73 2PX -0.06704 0.01287 -0.02693 0.02402 -0.07080 74 2PY -0.01813 0.04052 -0.05707 0.00680 -0.03645 75 2PZ -0.04139 0.05171 -0.07184 0.04114 -0.05342 76 3S 0.09744 0.08403 -0.14608 0.04133 -0.03326 77 3PX -0.15719 -0.03726 0.03741 -0.00265 -0.07693 78 3PY -0.01853 0.09559 -0.06157 -0.04008 -0.04642 79 3PZ -0.10056 0.03067 -0.06575 0.04566 -0.05818 80 16 C 1S 0.00580 0.00331 0.00202 0.00806 -0.02287 81 2S -0.05157 0.18289 0.14660 0.02790 0.30805 82 2PX 0.05137 0.33464 -0.00023 0.08703 0.06544 83 2PY 0.32037 -0.42231 0.08904 -0.02231 -0.14222 84 2PZ -0.05527 -0.10774 -0.10042 -0.14414 -0.41742 85 3S -0.01123 -0.00427 0.03597 -0.00027 -0.06256 86 3PX -0.01315 -0.12532 0.09473 0.02925 -0.02034 87 3PY -0.42248 0.76788 0.08131 -0.04377 0.41635 88 3PZ 0.01464 0.36445 0.09348 0.17872 0.64624 89 17 H 1S -0.04690 0.02861 0.07720 -0.02204 0.01282 90 2S 0.09191 -0.42316 -0.14498 0.00263 -0.36414 91 18 O 1S 0.00251 0.00288 -0.00358 0.00243 -0.00280 92 2S -0.00311 -0.03240 0.01628 -0.00672 0.00201 93 2PX -0.02681 -0.03963 -0.02276 -0.02053 0.03185 94 2PY 0.01117 -0.10502 -0.04226 -0.04304 -0.08756 95 2PZ 0.00885 -0.13221 -0.01993 -0.04922 -0.07397 96 3S -0.04566 0.32154 -0.01119 0.04022 0.16575 97 3PX 0.02373 -0.03887 -0.01659 0.01871 -0.05575 98 3PY 0.03697 -0.01239 -0.05972 -0.00031 -0.05862 99 3PZ 0.01190 -0.03686 0.00049 -0.02202 -0.03583 100 19 C 1S -0.00256 -0.02027 0.00551 -0.00555 0.00620 101 2S 0.00705 0.04405 -0.00788 0.01020 -0.01029 102 2PX -0.04204 -0.29549 0.04523 -0.05691 0.05124 103 2PY -0.07188 0.14783 -0.16264 -0.05563 -0.15794 104 2PZ 0.11076 -0.25736 0.06040 -0.00493 0.03095 105 3S -0.00552 0.12106 -0.03012 0.01986 -0.01878 106 3PX 0.06221 0.36244 -0.12038 0.06410 -0.13665 107 3PY 0.09940 -0.31461 0.26172 0.07855 0.24417 108 3PZ -0.21012 0.37526 -0.14594 0.01247 -0.08307 109 20 H 1S -0.06507 -0.14395 0.05624 -0.01504 0.04327 110 2S -0.00203 -0.01519 0.02536 0.00089 0.05787 111 21 H 1S -0.03770 0.10072 -0.05567 -0.03584 -0.02071 112 2S -0.00505 -0.01028 -0.04194 -0.00516 -0.05847 113 22 H 1S 0.08573 -0.16312 0.10290 -0.01906 0.08644 114 2S 0.01708 -0.10153 0.03801 -0.00979 0.01445 76 77 78 79 80 V V V V V Eigenvalues -- 1.08855 1.10732 1.13711 1.16551 1.19413 1 1 C 1S 0.00808 -0.01731 0.01398 -0.00666 -0.01258 2 2S -0.12813 -0.12924 0.07043 -0.07639 0.08424 3 2PX -0.15035 0.03574 0.00845 0.02703 -0.04371 4 2PY 0.14569 0.13170 -0.00467 0.17415 -0.46519 5 2PZ 0.02817 0.17290 -0.03709 -0.12354 0.38988 6 3S 0.22601 0.16811 0.07394 0.28189 -0.16421 7 3PX 0.26378 -0.19385 0.08962 0.07705 -0.09438 8 3PY -0.13293 -0.19096 -0.10833 -0.21087 0.51606 9 3PZ -0.10360 0.06226 -0.24630 0.20166 -0.56167 10 2 H 1S -0.10008 -0.23917 0.17382 -0.14564 -0.03021 11 2S 0.02662 0.08632 0.03385 -0.00362 0.15192 12 3 H 1S -0.05557 -0.32853 0.21144 -0.01381 -0.12223 13 2S 0.08783 0.06848 -0.04888 0.00848 0.00011 14 4 C 1S -0.01709 -0.02063 -0.00399 -0.01380 0.00572 15 2S -0.04996 -0.18485 0.12833 -0.00003 -0.10015 16 2PX 0.04903 -0.10727 0.10690 -0.00412 0.07445 17 2PY 0.29229 -0.21466 0.19430 -0.05574 -0.00657 18 2PZ -0.34864 0.15373 -0.09429 0.09625 -0.29561 19 3S -0.35800 0.24348 -0.42396 -0.42562 0.39037 20 3PX -0.26296 0.26748 -0.18664 -0.16792 -0.01000 21 3PY -0.40926 0.19924 -0.47088 0.04971 -0.37664 22 3PZ 0.41422 -0.30473 0.19650 -0.22999 0.46233 23 5 H 1S -0.12429 -0.31286 0.12373 -0.05783 -0.19405 24 2S -0.00560 0.19343 -0.14789 -0.01131 0.08760 25 6 C 1S -0.00194 -0.00794 0.00534 0.00126 -0.00099 26 2S -0.03644 -0.14827 0.08887 -0.01842 -0.06027 27 2PX 0.21640 0.19993 0.07509 0.17950 0.03633 28 2PY -0.43207 0.04383 -0.31971 -0.12246 -0.18016 29 2PZ 0.39780 -0.09839 0.35206 -0.08692 0.18444 30 3S 0.18677 -0.11063 0.23630 0.63460 -0.03260 31 3PX -0.39576 -0.02081 -0.06990 -0.22658 0.34482 32 3PY 0.66999 -0.22632 0.77763 0.52958 0.31857 33 3PZ -0.36716 0.01357 -0.39348 0.38028 -0.47692 34 7 H 1S -0.00946 -0.24084 0.22258 0.05844 -0.05270 35 2S 0.11198 0.04154 0.00643 0.20067 -0.00316 36 8 C 1S -0.02930 -0.03835 0.01919 -0.00334 -0.00401 37 2S 0.02582 -0.11193 0.04057 -0.11082 0.10777 38 2PX 0.35518 0.08768 0.00868 -0.18587 -0.01609 39 2PY -0.14501 -0.00024 -0.05665 -0.11719 0.34407 40 2PZ 0.04831 -0.08481 0.02355 0.13164 -0.32495 41 3S 0.14082 0.27918 -0.07492 0.30453 -0.56953 42 3PX -0.42695 -0.33337 -0.01128 0.13614 0.13129 43 3PY 0.36724 0.18564 0.04989 0.16205 -0.27134 44 3PZ -0.13565 -0.03049 0.08092 -0.21742 0.34597 45 9 H 1S -0.26258 -0.43677 0.12167 -0.11276 -0.10357 46 2S -0.00719 0.05619 -0.05018 0.02991 0.11174 47 10 H 1S -0.05230 -0.30256 0.14784 -0.12173 -0.02540 48 2S -0.07119 -0.09297 -0.03968 0.01214 0.23111 49 11 C 1S 0.03895 0.01126 -0.03111 -0.00604 -0.00560 50 2S -0.02023 -0.11281 0.16665 -0.08795 -0.08880 51 2PX 0.13806 0.26862 -0.03439 -0.15160 0.09464 52 2PY 0.26021 0.02728 0.07426 -0.01303 -0.23443 53 2PZ -0.28354 -0.03338 0.27794 -0.20600 -0.06075 54 3S 0.34159 -0.09902 -0.19467 0.12202 0.00655 55 3PX 0.04249 -0.29447 0.03165 0.25838 -0.30160 56 3PY -0.34162 -0.12526 -0.24691 -0.04499 0.32006 57 3PZ 0.43511 0.08371 -0.43521 0.30583 0.02890 58 12 H 1S 0.19053 0.09253 -0.00998 -0.08528 -0.17003 59 2S -0.12556 0.06135 -0.12575 0.05382 0.24006 60 13 C 1S -0.00055 -0.02893 -0.01544 0.00357 0.00755 61 2S 0.03650 0.05557 0.22712 -0.16305 -0.11016 62 2PX -0.15754 0.63441 0.59160 -0.25198 -0.40109 63 2PY -0.28787 0.14111 0.15314 0.04114 0.25858 64 2PZ -0.05060 0.00825 -0.08699 -0.00728 0.20634 65 3S -0.13111 0.42781 0.27198 -0.14600 -0.14808 66 3PX 0.05078 -0.51163 -0.49348 0.14433 0.56394 67 3PY 0.55812 -0.10773 -0.27322 0.11234 -0.52405 68 3PZ 0.13368 -0.01579 0.03579 0.08598 -0.39809 69 14 H 1S -0.05113 -0.15548 0.26444 -0.24801 -0.08989 70 2S -0.16492 -0.07949 -0.23581 0.14071 0.48848 71 15 O 1S -0.00975 0.02960 0.02471 -0.01043 -0.00559 72 2S 0.01093 -0.03832 -0.02811 0.00877 0.00612 73 2PX -0.03684 0.14861 0.15368 -0.04384 -0.08619 74 2PY -0.02709 -0.00221 0.02622 -0.04006 0.00922 75 2PZ -0.02796 -0.01992 0.02089 -0.00175 0.04028 76 3S 0.04632 -0.00836 0.03520 0.01025 -0.16141 77 3PX -0.07251 0.25143 0.21645 -0.12017 -0.08843 78 3PY -0.08430 0.01254 0.04728 0.00206 0.07303 79 3PZ -0.01548 0.00410 -0.00246 -0.01325 0.03626 80 16 C 1S 0.01264 0.01176 -0.00450 0.01156 -0.00403 81 2S 0.01612 -0.14094 0.04226 -0.17879 -0.05893 82 2PX 0.03342 0.10777 -0.17565 -0.40440 0.12864 83 2PY -0.13305 0.24270 0.29559 0.13553 0.29637 84 2PZ 0.19915 -0.00907 -0.35822 0.02069 -0.21135 85 3S -0.08598 0.19227 -0.09356 -0.05221 -0.02928 86 3PX 0.12341 -0.12028 0.43104 1.04402 -0.17952 87 3PY -0.15586 -0.16506 -0.36051 -0.09507 -0.16565 88 3PZ -0.22006 0.10914 0.65625 0.11451 0.60776 89 17 H 1S 0.04752 -0.13558 -0.04115 -0.25005 -0.14596 90 2S 0.11456 -0.01473 -0.14270 0.11953 -0.15801 91 18 O 1S 0.00218 -0.00115 0.00211 0.01788 -0.00283 92 2S 0.00556 0.00213 -0.00221 -0.03452 -0.00968 93 2PX 0.00056 -0.01627 -0.07103 -0.22977 -0.00209 94 2PY -0.03216 0.01205 -0.02874 -0.00169 0.01787 95 2PZ 0.01858 -0.01220 -0.02195 -0.01296 -0.02392 96 3S -0.09217 0.00308 -0.05598 -0.30575 0.14756 97 3PX 0.03866 0.00435 -0.01795 0.01127 -0.05735 98 3PY -0.00848 -0.00036 0.03498 0.01318 0.04773 99 3PZ -0.01172 -0.00206 -0.05140 -0.02009 -0.02251 100 19 C 1S 0.00520 0.00243 -0.01250 -0.05942 -0.01008 101 2S -0.01047 0.00739 -0.00652 -0.03720 0.02190 102 2PX 0.04113 0.01987 -0.08683 -0.28803 -0.03674 103 2PY -0.06620 -0.07678 -0.08358 0.21932 0.01030 104 2PZ -0.00293 0.02982 0.19071 0.24640 0.03169 105 3S -0.04336 -0.03399 0.09403 0.42115 0.06132 106 3PX -0.07608 -0.07588 0.20945 0.80043 0.05387 107 3PY 0.09269 0.13896 0.09356 -0.48334 0.01828 108 3PZ 0.02255 -0.04931 -0.36667 -0.53147 -0.07436 109 20 H 1S 0.04834 0.05373 -0.12596 -0.56889 -0.06532 110 2S 0.02785 0.01756 -0.11565 -0.35267 -0.00044 111 21 H 1S 0.00561 -0.02925 -0.11322 -0.28331 -0.06036 112 2S -0.00238 -0.00790 0.00538 0.18373 -0.01558 113 22 H 1S 0.00805 0.04510 0.00020 -0.31565 0.00674 114 2S 0.00933 0.01280 0.08734 0.17133 -0.00741 81 82 83 84 85 V V V V V Eigenvalues -- 1.20520 1.26248 1.29714 1.30141 1.30998 1 1 C 1S -0.01787 -0.00918 -0.02346 0.01456 0.00650 2 2S 0.04766 -0.07695 0.02171 -0.04844 -0.00218 3 2PX -0.07973 -0.50233 0.24440 0.44609 -0.29900 4 2PY -0.47743 0.02490 -0.20891 0.13382 0.12183 5 2PZ 0.03790 -0.34611 0.03083 0.02116 -0.08354 6 3S -0.27093 0.29840 -0.34791 0.06301 0.22550 7 3PX 0.01795 1.16451 -0.53109 -0.94292 0.66633 8 3PY 0.74390 0.13638 0.63886 -0.18329 -0.51448 9 3PZ 0.00462 0.50649 -0.05504 -0.26094 0.15234 10 2 H 1S 0.02375 0.21246 -0.16221 -0.02715 0.04539 11 2S -0.08079 -0.79841 0.20850 0.52716 -0.30039 12 3 H 1S -0.13961 -0.26924 0.01612 0.28903 -0.12273 13 2S -0.00739 0.70351 -0.33958 -0.63947 0.48855 14 4 C 1S 0.01456 -0.00569 -0.02695 -0.00770 -0.00040 15 2S -0.06132 -0.02885 0.08960 0.02978 0.06362 16 2PX 0.21676 0.37232 -0.16996 -0.34049 0.25304 17 2PY -0.17006 -0.03372 -0.39666 0.07787 0.17912 18 2PZ -0.28026 0.10926 -0.25819 -0.12159 0.20317 19 3S 0.20090 0.43679 0.07030 0.51774 -0.32833 20 3PX -0.37509 -1.06254 0.40862 1.24829 -0.63438 21 3PY 0.31987 -0.14436 0.85457 -0.13931 -0.41725 22 3PZ 0.39654 -0.35081 0.63563 0.26192 -0.59766 23 5 H 1S 0.01036 -0.26182 -0.37246 -0.09728 0.19615 24 2S 0.00493 -0.40197 0.76461 0.58248 -0.63928 25 6 C 1S 0.02816 -0.00229 0.00460 0.00967 -0.00101 26 2S -0.01802 -0.07385 0.00932 -0.02435 0.00170 27 2PX 0.18405 -0.02463 0.27139 -0.27085 0.04518 28 2PY 0.25516 0.07103 0.06888 0.23446 -0.05533 29 2PZ -0.26030 0.07910 0.17512 0.20462 -0.10410 30 3S 0.63059 0.81942 -0.45644 -0.17187 0.32242 31 3PX -0.15457 0.52014 -0.65872 0.99781 0.00637 32 3PY -0.11771 -0.08625 -0.33537 -0.60600 0.25065 33 3PZ 0.44902 -0.25582 -0.46750 -0.66787 0.36364 34 7 H 1S 0.25495 -0.24058 0.11796 0.13716 -0.07795 35 2S -0.05047 -0.05922 -0.28734 -0.57510 0.22986 36 8 C 1S 0.00222 0.00849 0.01918 -0.01871 -0.01054 37 2S 0.06392 -0.04063 -0.09929 0.03411 0.03363 38 2PX 0.00072 -0.30184 -0.34029 -0.02391 0.04640 39 2PY 0.27685 -0.04240 -0.44809 -0.11466 -0.48203 40 2PZ -0.05873 0.22634 -0.18736 0.00182 -0.77217 41 3S -0.37620 -0.16383 0.84493 -0.14754 -0.37028 42 3PX 0.10223 0.21647 1.02632 -0.13016 -0.33863 43 3PY -0.19553 0.11418 0.79134 0.32645 1.01887 44 3PZ -0.13180 -0.56450 0.34885 0.07680 1.55599 45 9 H 1S 0.07430 -0.11539 0.21033 0.00983 0.34075 46 2S 0.07386 0.27895 -0.53027 -0.24308 -1.20090 47 10 H 1S -0.04613 0.03981 -0.15950 -0.18745 -0.38845 48 2S 0.02625 -0.15805 0.61901 0.17710 1.07714 49 11 C 1S 0.00615 -0.01565 -0.00329 0.00568 0.00945 50 2S 0.05134 0.04310 0.02527 0.09385 -0.03734 51 2PX 0.23057 -0.11685 -0.48561 0.17594 0.23963 52 2PY 0.49254 0.20727 0.23863 0.37429 0.13531 53 2PZ 0.00023 -0.32793 0.11162 -0.05887 0.25019 54 3S -0.21207 -0.18509 -0.29071 -0.55771 0.06735 55 3PX -0.40118 -0.15831 1.32429 -0.77061 -0.91566 56 3PY -0.64170 -0.10410 -0.64676 -0.70450 -0.59938 57 3PZ 0.00912 0.81794 -0.40266 0.03014 -0.94410 58 12 H 1S 0.05371 0.02972 -0.00318 0.16276 -0.02686 59 2S -0.00859 0.45054 -0.53729 0.00143 -0.31828 60 13 C 1S 0.00183 0.00259 0.01872 -0.02105 0.00754 61 2S 0.08916 0.05339 -0.11639 0.05596 -0.12850 62 2PX 0.22903 -0.10252 -0.02618 -0.10003 -0.06775 63 2PY -0.26597 0.13321 -0.18576 0.30743 0.05847 64 2PZ 0.07807 -0.02344 -0.18710 0.32909 0.16083 65 3S 0.39142 -0.24985 0.14325 0.34867 0.84638 66 3PX -0.24624 0.51318 -0.23665 0.15920 0.09890 67 3PY 0.36960 -0.21639 0.50720 -0.64453 -0.46165 68 3PZ -0.21829 -0.21677 0.45317 -0.86842 -0.55002 69 14 H 1S 0.11226 0.20587 0.22830 -0.44403 -0.05780 70 2S -0.20266 0.16158 -0.61444 0.91882 0.33899 71 15 O 1S 0.00541 0.01175 -0.00469 0.01237 0.00691 72 2S 0.00816 -0.01779 -0.00810 -0.02114 -0.00043 73 2PX 0.03862 -0.02096 -0.00805 -0.00948 -0.04156 74 2PY -0.05932 0.03182 0.02612 -0.02096 -0.01538 75 2PZ -0.01047 0.04420 0.02861 0.00531 0.00169 76 3S -0.00660 -0.20894 0.10153 -0.15360 -0.19424 77 3PX 0.09177 0.04178 -0.05420 0.05643 0.07134 78 3PY -0.03802 0.03045 -0.07034 0.08885 0.06422 79 3PZ 0.03216 0.02607 -0.05921 0.10450 0.06217 80 16 C 1S 0.02371 0.02751 0.01264 0.01469 0.00251 81 2S -0.03299 -0.13404 -0.09626 -0.03420 0.02090 82 2PX -0.18040 0.08606 0.20458 -0.14508 -0.02949 83 2PY -0.30865 0.04471 0.15836 -0.14634 -0.01331 84 2PZ -0.10020 -0.42174 0.09036 -0.37047 0.00710 85 3S -0.13066 -0.12999 0.49982 0.01178 -0.22790 86 3PX 0.55364 -0.09829 -0.51809 0.20552 0.15792 87 3PY 0.46598 0.31079 -0.50102 0.49400 0.09429 88 3PZ 0.16364 1.04195 -0.17438 0.92813 -0.00656 89 17 H 1S 0.08276 0.20842 -0.15902 0.24469 0.02020 90 2S -0.19431 -0.78397 0.35717 -0.83768 -0.00577 91 18 O 1S 0.00276 -0.01716 -0.00687 -0.00876 -0.00054 92 2S 0.00156 0.02077 0.01918 0.01380 0.00396 93 2PX -0.09276 0.03744 -0.01439 0.02829 -0.03434 94 2PY -0.03822 0.03765 -0.03560 0.03088 0.00807 95 2PZ -0.03873 -0.02423 -0.02387 -0.01355 0.01183 96 3S -0.08055 0.31523 0.06522 0.16513 -0.01857 97 3PX -0.02550 -0.14126 0.06746 -0.09584 -0.00993 98 3PY -0.05710 0.02846 0.09034 -0.00007 -0.02007 99 3PZ -0.01040 -0.04695 0.01710 -0.05731 -0.01315 100 19 C 1S -0.01631 0.01379 0.01199 0.01294 -0.00678 101 2S -0.04274 0.00202 0.04337 -0.04468 -0.00041 102 2PX -0.05242 -0.09894 -0.05290 -0.08317 0.05420 103 2PY 0.01015 0.07482 0.01900 0.12413 0.00020 104 2PZ 0.09848 -0.11034 -0.09013 -0.15489 -0.10105 105 3S 0.14199 0.02560 -0.11238 0.08640 0.03566 106 3PX 0.20457 0.05381 -0.00873 0.12360 -0.03256 107 3PY -0.10812 -0.06942 -0.00743 -0.17013 -0.00823 108 3PZ -0.19563 0.11976 0.15599 0.12823 0.08185 109 20 H 1S -0.16142 0.14004 0.10646 0.03141 -0.18405 110 2S -0.12454 -0.07839 0.03521 -0.07125 0.17535 111 21 H 1S -0.07480 -0.00664 0.06722 -0.08150 -0.04478 112 2S 0.04344 0.06297 0.03727 0.16783 0.01025 113 22 H 1S -0.16074 0.20619 0.18037 0.28239 0.09414 114 2S 0.13154 -0.21471 -0.19170 -0.33904 -0.15321 86 87 88 89 90 V V V V V Eigenvalues -- 1.32240 1.33237 1.36394 1.37713 1.39797 1 1 C 1S -0.00068 0.01168 0.01105 0.00405 0.00683 2 2S 0.00469 -0.02951 -0.10348 -0.10238 -0.10685 3 2PX -0.00430 -0.28793 0.07176 0.15469 0.37905 4 2PY -0.04150 0.07999 -0.03346 -0.06807 0.05042 5 2PZ -0.01509 -0.05836 0.15069 0.03391 0.10252 6 3S -0.06753 -0.26308 0.23757 0.29276 0.21751 7 3PX -0.01437 0.21453 -0.23799 -0.24788 -0.42909 8 3PY 0.12694 -0.08042 -0.17670 0.04380 -0.07118 9 3PZ 0.03485 0.07095 -0.30378 -0.15610 -0.14334 10 2 H 1S 0.04491 0.18917 -0.14870 -0.08137 -0.30624 11 2S -0.06041 -0.22242 0.40658 0.23315 0.51231 12 3 H 1S -0.00574 -0.09204 0.11169 0.11971 0.31238 13 2S -0.02231 0.30448 -0.21756 -0.29377 -0.54928 14 4 C 1S -0.00155 -0.02425 0.00970 0.00918 0.01223 15 2S 0.00276 0.05826 -0.12096 -0.11497 -0.10353 16 2PX 0.00159 -0.49955 -0.15873 0.07411 0.24247 17 2PY -0.06302 -0.09165 0.06994 0.00914 0.16130 18 2PZ -0.02673 -0.14713 -0.01847 -0.00545 0.08740 19 3S -0.04413 0.90549 0.11146 0.20754 0.22837 20 3PX -0.04496 1.32525 0.31658 -0.16539 -0.34294 21 3PY 0.15247 0.10484 -0.49410 -0.31910 -0.24742 22 3PZ 0.09460 0.25212 -0.14196 -0.14102 -0.11051 23 5 H 1S -0.03403 -0.48274 -0.01864 0.00259 0.21012 24 2S 0.07981 0.98140 0.01603 -0.21763 -0.50470 25 6 C 1S 0.00377 0.01097 -0.02346 -0.02391 -0.00429 26 2S -0.00146 -0.07288 0.06923 0.07698 0.02200 27 2PX 0.02046 -0.41341 -0.22646 -0.10714 0.01553 28 2PY -0.05171 0.26714 -0.36488 -0.37130 0.13965 29 2PZ -0.03092 0.29435 -0.24509 -0.24683 0.06529 30 3S -0.10719 -0.32266 0.36011 0.08803 0.17522 31 3PX -0.20907 1.37194 0.98550 0.59011 0.05647 32 3PY 0.05193 -1.10127 0.78915 0.66166 -0.16984 33 3PZ 0.04125 -0.97171 0.46615 0.39705 -0.21778 34 7 H 1S 0.00567 0.02308 -0.35500 -0.43607 -0.01737 35 2S 0.04663 -0.85717 0.74692 0.80067 -0.15099 36 8 C 1S 0.00347 0.00408 -0.00655 -0.01091 -0.00696 37 2S 0.00296 0.00505 -0.01005 0.04936 -0.04065 38 2PX 0.01037 0.03748 -0.10395 -0.23641 -0.08504 39 2PY 0.10453 -0.08736 0.10054 0.00710 -0.05545 40 2PZ 0.15677 -0.18602 -0.17715 -0.00155 -0.12169 41 3S 0.00817 -0.33106 0.04029 0.35152 -0.15703 42 3PX 0.02071 -0.20524 0.28506 0.62765 -0.00479 43 3PY -0.17763 0.04168 -0.25737 0.04275 -0.08969 44 3PZ -0.25183 0.29160 0.16688 0.01923 -0.19557 45 9 H 1S -0.09239 0.13266 -0.10646 -0.17952 0.05918 46 2S 0.24282 -0.17959 0.25493 0.21020 0.07133 47 10 H 1S 0.14702 -0.00436 -0.18168 -0.19123 -0.27093 48 2S -0.25635 0.14342 0.27483 0.31853 0.16789 49 11 C 1S 0.00194 0.00210 0.00240 0.01980 -0.03832 50 2S 0.00179 -0.06419 -0.07751 -0.05109 0.13949 51 2PX -0.02747 0.12761 -0.07456 -0.35759 0.16045 52 2PY -0.01384 -0.22370 -0.19982 0.17408 -0.13527 53 2PZ 0.04135 -0.06728 0.03405 0.26309 -0.62635 54 3S -0.01910 0.35257 0.38517 -0.19793 0.01877 55 3PX 0.06370 -0.34181 0.52371 0.80155 -0.11732 56 3PY 0.05952 0.51829 0.46500 -0.26032 0.49428 57 3PZ 0.03614 0.18940 0.06081 -0.40393 1.32104 58 12 H 1S 0.08751 -0.02376 0.04070 0.36086 -0.55829 59 2S -0.05601 0.29624 -0.04541 -0.68470 1.29902 60 13 C 1S 0.00029 0.00722 0.01809 -0.01649 0.01668 61 2S 0.00399 -0.02474 -0.06289 0.14777 -0.08261 62 2PX 0.03403 0.06762 0.10465 -0.10678 0.07015 63 2PY -0.03079 -0.11250 -0.29723 0.11127 -0.13737 64 2PZ 0.00191 -0.15557 -0.29717 0.02023 -0.17256 65 3S -0.02803 -0.04627 -0.10551 -0.21691 -0.32902 66 3PX -0.04248 0.18549 -0.10197 0.07207 0.34629 67 3PY 0.04777 0.11607 0.65721 -0.11285 0.46716 68 3PZ 0.00557 0.27468 0.79867 0.05022 0.36900 69 14 H 1S 0.05286 0.21697 0.31369 -0.10058 0.33513 70 2S -0.06918 -0.28173 -0.86852 0.16855 -0.54336 71 15 O 1S -0.00021 0.00257 0.00690 -0.00558 -0.00210 72 2S -0.00149 0.00833 -0.02556 0.00774 0.02329 73 2PX 0.00966 0.00080 -0.07595 0.11424 0.01638 74 2PY 0.02162 -0.01037 0.04534 -0.03125 -0.07013 75 2PZ -0.01279 -0.02196 -0.01859 -0.00092 0.01751 76 3S 0.02458 -0.09254 0.03043 0.03711 -0.11064 77 3PX 0.00000 0.04554 0.01902 -0.06290 0.03486 78 3PY -0.01840 -0.00917 -0.06833 0.00545 -0.04105 79 3PZ 0.01012 -0.02468 -0.09265 -0.00228 -0.05008 80 16 C 1S 0.00132 0.00316 0.00658 0.01333 0.01007 81 2S -0.01433 -0.06207 -0.04845 0.01826 -0.05756 82 2PX -0.03621 -0.03084 -0.22183 0.05186 0.00191 83 2PY 0.05301 -0.19916 -0.27498 -0.21111 0.02274 84 2PZ 0.06091 -0.14862 -0.27496 -0.21071 -0.18100 85 3S 0.09972 0.07998 -0.59520 -0.48353 0.22046 86 3PX -0.06726 -0.25415 0.85051 0.05042 -0.08790 87 3PY -0.18242 0.80286 0.75300 0.50592 0.09352 88 3PZ -0.18012 0.68193 0.70523 0.52112 0.47757 89 17 H 1S -0.08048 0.09566 0.24944 0.29924 0.10777 90 2S 0.18425 -0.70941 -0.79077 -0.68669 -0.48990 91 18 O 1S 0.00586 0.00717 0.00464 -0.00752 -0.00702 92 2S -0.00877 -0.05276 -0.01498 0.00727 0.00832 93 2PX -0.09223 0.04137 0.03149 0.00509 -0.01587 94 2PY 0.03999 0.05930 -0.02448 0.06013 0.00694 95 2PZ 0.08389 0.01195 0.03177 -0.01201 -0.00685 96 3S -0.07973 0.16629 -0.02761 0.18157 0.13240 97 3PX 0.07265 -0.18412 -0.12489 -0.10128 -0.01522 98 3PY -0.03403 -0.09421 -0.02898 -0.09924 -0.00871 99 3PZ -0.10371 -0.00492 -0.10884 0.00738 -0.03199 100 19 C 1S -0.01953 -0.04179 0.00714 -0.01455 0.00236 101 2S 0.02444 0.02697 -0.17473 0.09801 0.05317 102 2PX 0.38841 0.24340 -0.14404 0.18351 0.07888 103 2PY -0.19446 -0.15036 0.39793 -0.40843 -0.27666 104 2PZ -0.68965 0.13972 -0.17431 0.17142 -0.04086 105 3S 0.00620 0.07001 0.27225 -0.10890 -0.06388 106 3PX -0.45605 -0.30878 0.27184 -0.28911 -0.14629 107 3PY 0.24463 0.21738 -0.59171 0.56896 0.38363 108 3PZ 0.85139 -0.15465 0.15051 -0.20353 0.09627 109 20 H 1S -0.89823 -0.32835 0.13743 -0.22213 -0.13539 110 2S 1.28524 0.29838 -0.43157 0.40568 0.35763 111 21 H 1S -0.01740 -0.09858 -0.50675 0.40693 0.33297 112 2S -0.08913 -0.16707 0.79712 -0.76232 -0.51665 113 22 H 1S 0.53699 -0.49535 0.30535 -0.43109 -0.07579 114 2S -0.96346 0.48820 -0.53528 0.63709 0.11259 91 92 93 94 95 V V V V V Eigenvalues -- 1.40084 1.42998 1.44330 1.47269 1.49877 1 1 C 1S -0.01351 0.01004 -0.06146 0.01687 0.00764 2 2S 0.06755 0.00543 0.27974 -0.20116 -0.04497 3 2PX -0.12454 -0.21523 0.05193 0.43941 0.03317 4 2PY 0.16286 -0.09278 0.06577 -0.19057 -0.19056 5 2PZ 0.18932 -0.13682 0.43202 -0.25635 -0.16728 6 3S 0.57597 0.04727 0.05469 1.43008 0.14870 7 3PX 0.01885 0.18241 -0.32471 -0.93458 -0.49279 8 3PY -0.68278 0.05837 -0.11811 0.01395 0.45970 9 3PZ -0.51826 0.20604 -0.90797 0.21605 0.21039 10 2 H 1S -0.05522 0.27762 -0.50103 0.39705 0.45102 11 2S 0.26996 -0.42557 1.03361 -0.43933 -0.47019 12 3 H 1S -0.35274 -0.10670 -0.62837 -0.01550 -0.23690 13 2S 0.44929 0.19984 0.47669 -0.70713 -0.12628 14 4 C 1S 0.02412 -0.00635 0.00177 -0.00614 0.01293 15 2S -0.23182 0.05036 -0.04303 -0.12493 -0.18346 16 2PX -0.01256 -0.27782 0.02420 0.17813 -0.03811 17 2PY 0.46975 -0.04055 0.16303 0.26034 0.05136 18 2PZ 0.18189 -0.10477 0.11846 0.16006 -0.06952 19 3S 0.60060 -0.14881 0.52798 1.45675 0.40344 20 3PX 0.59242 0.42171 0.53582 0.32750 0.33453 21 3PY -1.45659 -0.07949 -0.87830 -1.53444 -0.05719 22 3PZ -0.59523 0.05287 -0.32121 -0.99323 0.21664 23 5 H 1S 0.23036 -0.17630 0.06251 -0.34007 0.17403 24 2S -0.55292 0.44303 -0.22055 -0.37361 -0.04368 25 6 C 1S 0.01796 -0.00645 -0.00384 -0.00365 0.00371 26 2S -0.12238 0.06679 -0.01799 -0.02131 -0.01023 27 2PX -0.26795 -0.05421 -0.11428 -0.27282 0.08248 28 2PY 0.29816 -0.19964 -0.05792 -0.15074 -0.15750 29 2PZ 0.29151 -0.15628 0.02991 -0.10529 -0.06391 30 3S -0.28706 0.44287 -0.08871 -0.17291 -1.10001 31 3PX 1.22122 0.47734 1.20578 2.40718 -0.42587 32 3PY -0.34322 0.69660 0.00200 0.42506 0.24655 33 3PZ -0.47164 0.48965 -0.27756 0.25415 0.01908 34 7 H 1S 0.44790 0.01431 -0.15449 -0.03412 0.16712 35 2S -0.77610 0.41572 0.00356 0.24337 0.16281 36 8 C 1S -0.02963 0.00185 0.05332 -0.00971 -0.01086 37 2S 0.08733 -0.01567 -0.31186 -0.00154 0.00121 38 2PX -0.28906 0.14092 0.17097 0.10654 0.03049 39 2PY 0.29169 0.02902 -0.23152 -0.06869 -0.02599 40 2PZ -0.06175 -0.06177 0.25195 0.05528 0.02716 41 3S 0.58965 0.20435 0.65399 0.03548 1.14977 42 3PX 0.93881 -0.21235 0.07556 -0.11270 0.50376 43 3PY -0.57395 -0.20432 0.33933 -0.09939 -0.36279 44 3PZ -0.03928 0.00083 -0.52147 -0.09760 -0.47654 45 9 H 1S -0.28158 0.16349 0.59725 0.10333 0.27401 46 2S 0.66968 -0.17084 -0.65794 -0.04654 -0.14204 47 10 H 1S -0.41376 -0.07569 0.43072 0.04732 -0.37796 48 2S 0.47370 -0.02738 -0.64507 -0.16610 0.13403 49 11 C 1S 0.01597 -0.00114 0.00601 0.02475 -0.01286 50 2S -0.13787 -0.16189 -0.07523 -0.19334 0.11601 51 2PX -0.39561 -0.03869 -0.03554 0.12499 -0.28962 52 2PY 0.10631 -0.14599 0.06295 0.06205 -0.09866 53 2PZ 0.16873 -0.07972 0.00964 -0.04396 -0.24305 54 3S -0.09995 0.37846 -0.12542 -0.10404 -0.25068 55 3PX 1.53199 0.38500 0.24039 -0.28526 1.80037 56 3PY -0.12422 0.27658 -0.20209 -0.03066 0.22918 57 3PZ -0.35247 0.04428 -0.00337 0.08764 0.43468 58 12 H 1S 0.15544 -0.27183 -0.05730 0.13538 -0.35351 59 2S -0.67615 0.17344 0.01245 0.05875 0.18818 60 13 C 1S 0.00843 -0.00774 -0.00588 0.01994 -0.02268 61 2S -0.14734 -0.06068 -0.00568 -0.44009 0.33476 62 2PX 0.02282 0.06920 0.01611 0.10170 0.16208 63 2PY -0.17335 -0.01584 -0.02990 -0.08388 -0.00392 64 2PZ -0.12614 -0.05658 -0.01246 0.00065 -0.09418 65 3S -0.06790 -0.29396 -0.01936 0.66099 -1.29576 66 3PX -0.44020 -0.34968 -0.24821 -0.21984 -0.86140 67 3PY 0.64482 0.25119 0.12092 0.11183 0.67034 68 3PZ 0.64240 0.38224 0.08216 -0.08297 0.81928 69 14 H 1S 0.00090 -0.26923 -0.16186 0.05449 -0.59827 70 2S -0.63055 -0.02541 0.06468 -0.24369 0.03808 71 15 O 1S -0.01355 -0.02658 -0.00712 -0.00304 -0.01733 72 2S 0.00801 0.06720 0.01066 0.01227 -0.00408 73 2PX 0.02927 0.12255 0.01418 -0.06976 0.06194 74 2PY -0.01139 -0.11458 -0.02130 0.00532 0.06586 75 2PZ -0.00303 -0.04839 -0.00772 0.00561 -0.09033 76 3S 0.23808 0.24802 0.12521 -0.02543 0.61901 77 3PX -0.10965 -0.13193 -0.04609 0.04232 -0.20033 78 3PY -0.08184 -0.01504 -0.01066 -0.02010 -0.12484 79 3PZ -0.07807 -0.03386 -0.01141 0.01200 -0.06272 80 16 C 1S -0.00387 0.00488 0.01194 -0.01386 0.01192 81 2S -0.04691 -0.18394 -0.13472 0.21649 -0.19396 82 2PX -0.05076 -0.34297 -0.00195 0.24849 0.29960 83 2PY 0.02653 -0.12946 -0.14395 -0.14081 0.02207 84 2PZ 0.02419 -0.09531 -0.24763 -0.03018 -0.04420 85 3S -0.36121 -0.31674 -0.21549 -1.86142 0.50214 86 3PX 0.06329 1.27690 0.10890 -0.23335 -0.88568 87 3PY 0.23912 0.36191 0.73563 1.19343 -0.54135 88 3PZ 0.30306 0.29305 1.01542 0.99486 -0.25298 89 17 H 1S -0.19361 -0.15231 0.01014 -0.69127 0.25872 90 2S 0.04308 -0.05823 -0.84958 0.19359 0.04666 91 18 O 1S -0.00363 -0.00191 -0.00822 -0.02455 0.00243 92 2S -0.00591 0.03044 -0.00040 0.00963 -0.01143 93 2PX 0.03164 -0.03217 0.00153 0.02384 0.02193 94 2PY 0.01950 0.00326 0.00773 -0.04285 -0.04876 95 2PZ -0.01585 0.00368 -0.04256 -0.07897 0.06086 96 3S 0.11062 -0.15824 0.23337 0.62198 0.04804 97 3PX -0.06267 0.10013 -0.15699 -0.33693 0.02876 98 3PY 0.01427 -0.06065 -0.02576 0.04358 0.10085 99 3PZ 0.02463 -0.05334 -0.02196 0.10870 -0.05087 100 19 C 1S 0.01093 0.06317 -0.00259 -0.00836 -0.02431 101 2S -0.03645 -0.28095 -0.04132 0.04745 0.18148 102 2PX -0.04371 -0.34845 0.00971 -0.01497 0.21486 103 2PY -0.03284 -0.23424 -0.02736 0.06718 0.08621 104 2PZ -0.01187 0.00042 -0.01980 0.05790 -0.10881 105 3S 0.04608 0.44437 0.09253 0.00393 -0.40728 106 3PX 0.08663 0.69795 -0.01620 0.01081 -0.48949 107 3PY -0.01920 0.10581 0.00101 -0.19020 -0.03102 108 3PZ -0.03124 -0.19743 -0.00612 -0.17785 0.37504 109 20 H 1S -0.01123 0.07854 -0.05264 -0.05171 0.01339 110 2S -0.02871 -0.36546 0.01691 -0.08546 0.35063 111 21 H 1S 0.11499 0.73576 -0.01896 -0.03008 -0.36858 112 2S -0.06062 -0.75636 0.00574 0.11103 0.54351 113 22 H 1S 0.09700 0.40953 -0.02872 -0.02925 -0.14710 114 2S -0.07724 -0.29152 0.00878 0.09307 -0.01258 96 97 98 99 100 V V V V V Eigenvalues -- 1.57290 1.58279 1.67100 1.72186 1.78404 1 1 C 1S 0.02917 0.01927 0.01292 -0.00048 0.00912 2 2S -0.26516 -0.11745 -0.12810 -0.40430 0.20594 3 2PX 0.09254 -0.21371 0.03303 0.01485 -0.22513 4 2PY -0.00162 -0.16069 0.00113 -0.18304 -0.01194 5 2PZ -0.01271 -0.05748 0.02045 -0.04096 -0.03196 6 3S -0.05475 -1.08680 -0.71778 1.26450 -0.07933 7 3PX -0.07981 1.21044 -0.95121 0.25320 1.23425 8 3PY -0.16339 1.09115 0.50286 -0.01038 -0.31540 9 3PZ 0.07840 0.78594 -0.07470 0.13013 0.30300 10 2 H 1S 0.15224 -0.27189 0.39828 -0.11811 -0.29273 11 2S -0.07016 -0.49488 0.00445 -0.22804 -0.12388 12 3 H 1S 0.29105 0.52490 -0.25642 0.04306 0.31566 13 2S -0.33174 0.06114 -0.24064 -0.16122 0.45935 14 4 C 1S 0.00048 0.01325 0.00979 0.01236 -0.00201 15 2S -0.16470 -0.51783 -0.13956 -0.83877 0.15574 16 2PX 0.21253 0.29903 -0.20718 -0.04611 0.06152 17 2PY -0.09010 -0.11080 -0.12127 0.12500 0.11021 18 2PZ 0.05581 -0.12492 -0.23443 0.20179 0.06442 19 3S 0.02368 1.50406 0.06089 0.56822 -0.34686 20 3PX -0.40290 -1.33706 1.17161 -0.67638 -1.06195 21 3PY 0.43890 1.17856 1.19788 -0.98073 -0.59557 22 3PZ 0.05909 0.80917 1.28364 -1.06734 -0.63663 23 5 H 1S 0.14224 -0.01904 0.59995 -0.32693 -0.44710 24 2S -0.26714 -0.35272 0.58632 -0.70602 -0.27241 25 6 C 1S 0.01759 -0.00863 0.00633 0.00956 -0.00997 26 2S -0.58162 -0.16262 -0.16036 -0.17546 0.84184 27 2PX 0.10022 -0.06557 0.19597 -0.04206 -0.08649 28 2PY 0.16461 0.25255 -0.01905 -0.17185 0.00452 29 2PZ 0.14734 0.27568 0.06016 -0.16458 -0.11387 30 3S 0.77158 1.22190 -0.45132 0.05662 -0.92047 31 3PX -0.47462 -0.36493 -1.12089 0.10488 -0.11540 32 3PY -0.62835 -0.97769 -0.65360 1.46877 0.75464 33 3PZ -0.54068 -0.96377 -0.74018 1.41196 0.82284 34 7 H 1S -0.00161 -0.39489 -0.21428 0.71628 0.24277 35 2S -0.62619 -0.61740 -0.25633 0.44582 0.67412 36 8 C 1S 0.00515 0.02066 0.00843 0.02494 -0.00019 37 2S -0.21757 -0.18796 -0.36550 -0.54993 -0.32860 38 2PX 0.25279 0.21660 -0.04689 -0.02580 0.25772 39 2PY -0.04513 0.08002 0.02069 -0.13442 0.17355 40 2PZ -0.09628 0.11604 0.06635 -0.02224 0.06314 41 3S 0.56749 0.33253 0.44415 0.41982 0.94198 42 3PX -0.29266 -0.66236 0.10737 -0.19805 -0.57471 43 3PY 0.50416 -0.59225 -0.18836 0.26393 -0.22631 44 3PZ 0.91255 -1.02628 -0.41397 -0.19746 -0.22491 45 9 H 1S -0.33268 0.50916 0.19768 0.14121 -0.02532 46 2S -0.28774 -0.21194 -0.10333 -0.39221 -0.08529 47 10 H 1S 0.44473 -0.36905 -0.10612 0.10115 -0.10301 48 2S -0.18321 -0.44618 -0.19239 -0.36099 -0.45505 49 11 C 1S 0.01959 0.00933 0.01074 -0.00504 0.00262 50 2S -0.55493 -0.19433 -0.12575 0.05553 -0.27308 51 2PX -0.06607 -0.18303 0.03262 0.08114 -0.12398 52 2PY 0.06761 -0.16853 -0.00152 -0.13812 0.17857 53 2PZ 0.32057 0.01687 -0.16502 -0.05713 0.07411 54 3S 0.94122 0.70860 -0.62762 -0.03854 0.20276 55 3PX 0.35246 0.45996 -0.31901 -0.59476 0.50930 56 3PY -0.64360 0.76459 0.04656 0.43067 -0.67146 57 3PZ -1.49763 0.65351 0.53432 0.58339 -0.58139 58 12 H 1S -0.33389 0.32150 0.38212 0.33210 -0.23458 59 2S -0.86371 -0.01654 0.07606 0.18585 -0.40153 60 13 C 1S -0.00234 -0.00489 0.02087 0.00123 0.00239 61 2S -0.29044 0.20075 -1.01434 0.10628 -0.73306 62 2PX -0.05691 0.12551 0.13521 -0.06644 0.14068 63 2PY -0.07005 -0.00295 0.11329 0.12032 -0.00558 64 2PZ -0.17143 0.07829 0.00759 0.06264 -0.03897 65 3S 0.86434 -1.17434 1.49682 -0.33646 1.29720 66 3PX -0.55396 -0.21801 -0.00606 0.72221 -0.95665 67 3PY 0.11629 0.24764 -0.26070 -0.40712 0.22292 68 3PZ 0.50371 0.16306 -0.21986 -0.36052 0.27238 69 14 H 1S -0.14671 -0.19659 0.12471 0.19820 -0.25322 70 2S -0.43173 0.30343 -0.32691 0.37746 -0.47930 71 15 O 1S -0.01252 -0.01508 0.01416 0.01605 -0.01209 72 2S 0.01337 0.03655 -0.03951 -0.03766 0.01574 73 2PX 0.00672 0.04150 -0.13157 0.02662 -0.08828 74 2PY 0.02983 -0.00639 0.04015 0.00275 0.12761 75 2PZ -0.08741 -0.00536 0.10669 0.05949 0.04015 76 3S 0.14753 0.29027 -0.28811 -0.27027 0.20407 77 3PX -0.09223 -0.11003 0.19753 0.06598 0.00745 78 3PY -0.04249 -0.02865 0.00904 0.05464 -0.14591 79 3PZ -0.02056 -0.01847 -0.04378 0.00651 -0.08383 80 16 C 1S 0.02059 -0.01290 -0.00881 0.00177 0.01145 81 2S -0.75973 0.05335 0.10843 -0.11628 0.17804 82 2PX 0.07593 -0.11124 -0.11847 0.00011 0.01291 83 2PY -0.09770 0.00661 0.09555 0.08949 0.17327 84 2PZ -0.17995 0.06797 -0.03152 0.11911 -0.02694 85 3S 1.51892 0.33841 0.98327 -0.51922 -0.26422 86 3PX -0.39281 -0.21222 -0.17465 0.81153 0.19853 87 3PY 0.17019 0.27825 -0.54692 -0.54055 -0.62024 88 3PZ 0.43942 0.21830 -0.26161 -0.83635 -0.36238 89 17 H 1S 0.17513 -0.31041 0.19920 0.37284 0.36340 90 2S -0.73783 0.06435 -0.10230 0.24243 -0.02901 91 18 O 1S -0.00285 -0.00117 0.00318 0.03002 -0.00418 92 2S 0.02183 -0.01901 0.00480 -0.06839 0.02582 93 2PX -0.04909 0.03398 0.00692 0.04195 -0.03177 94 2PY 0.06243 0.01408 0.14443 0.07793 0.10411 95 2PZ -0.00679 -0.02607 -0.02887 0.19250 -0.11858 96 3S -0.01656 0.09395 -0.12186 -0.43781 -0.06591 97 3PX 0.03721 -0.14018 0.12604 0.16363 0.21627 98 3PY -0.05983 -0.01911 -0.11174 -0.11785 -0.05008 99 3PZ -0.03319 0.03039 0.02750 -0.19797 0.12991 100 19 C 1S -0.00050 0.00058 -0.00119 0.00436 0.00181 101 2S -0.03955 -0.13801 0.21383 -0.17591 0.53947 102 2PX -0.00667 -0.03395 0.00816 -0.05961 0.09310 103 2PY -0.00985 0.03682 -0.05715 -0.04066 -0.01428 104 2PZ 0.00735 -0.01457 0.03140 -0.00132 -0.00682 105 3S 0.05410 0.25758 -0.33522 0.37843 -1.10120 106 3PX -0.01845 0.05575 -0.05202 0.12742 -0.18539 107 3PY 0.03436 -0.12008 0.21517 0.11038 0.15015 108 3PZ -0.00964 -0.02752 -0.05498 0.04414 0.04293 109 20 H 1S 0.01296 -0.01644 0.01844 0.02377 0.05169 110 2S -0.01766 -0.12180 0.14379 -0.10925 0.35797 111 21 H 1S -0.03465 -0.07509 0.07600 0.08113 -0.02326 112 2S 0.02882 0.12609 -0.18356 -0.28898 0.21030 113 22 H 1S -0.01057 0.04251 -0.01248 -0.01802 0.02099 114 2S 0.01601 -0.11772 0.17714 -0.07925 0.25054 101 102 103 104 105 V V V V V Eigenvalues -- 1.89442 1.92363 1.92957 1.95497 1.96576 1 1 C 1S 0.00076 0.00851 -0.00224 -0.00235 0.01058 2 2S 0.31714 -0.83044 0.06002 -0.06116 -0.46198 3 2PX -0.12556 0.00907 0.02072 0.02329 -0.02286 4 2PY -0.02052 -0.01587 0.01146 0.00584 -0.00405 5 2PZ 0.00913 0.08872 -0.02349 0.02292 0.06192 6 3S -0.82398 1.62186 -0.04183 0.16623 0.94929 7 3PX 0.41786 -0.48541 0.04293 -0.06482 -0.11221 8 3PY 0.07028 -0.34118 0.02730 -0.01536 -0.31694 9 3PZ 0.06446 -0.27537 0.04001 -0.09065 -0.15420 10 2 H 1S -0.03983 0.14149 -0.02883 -0.06374 0.06697 11 2S 0.05644 -0.23444 0.02886 0.12680 -0.15346 12 3 H 1S 0.09808 -0.17023 0.01804 -0.02154 -0.04650 13 2S 0.31134 -0.33934 -0.00293 -0.05064 -0.12900 14 4 C 1S -0.00216 0.00152 0.00124 0.00163 0.00279 15 2S -0.52287 0.03811 0.15347 0.20124 0.43779 16 2PX -0.04229 -0.12062 0.03321 0.01640 0.01107 17 2PY -0.07698 0.04214 0.02442 0.02957 0.04237 18 2PZ 0.03128 -0.00402 -0.00566 -0.01569 -0.01662 19 3S 0.87270 -0.16116 -0.29842 -0.33789 -0.65345 20 3PX -0.28768 1.01774 -0.15772 0.05455 0.43066 21 3PY 0.11023 -0.44510 0.01024 -0.05684 -0.29309 22 3PZ -0.13139 -0.13371 0.06201 0.09225 0.01077 23 5 H 1S -0.11564 0.15537 -0.00161 0.03824 0.08424 24 2S -0.17810 0.22139 -0.00661 0.06880 0.20616 25 6 C 1S -0.00475 0.00139 0.00345 0.00094 0.00043 26 2S -0.78458 0.28371 0.19564 0.18457 0.34842 27 2PX -0.11434 -0.05045 0.01512 0.01363 -0.04201 28 2PY -0.05674 0.06793 -0.01005 0.04584 0.11923 29 2PZ -0.04363 0.03104 0.01244 0.02613 0.05490 30 3S 2.18754 -0.76522 -0.62884 -0.30374 -0.83361 31 3PX 0.97118 0.54807 -0.49440 -0.17305 0.12791 32 3PY 0.45716 -0.27157 0.01489 -0.09678 -0.48650 33 3PZ 0.30806 -0.14382 -0.06300 -0.16967 -0.50741 34 7 H 1S -0.07273 -0.06657 0.05705 -0.01081 -0.12722 35 2S -0.06242 -0.00745 0.07656 -0.01961 -0.13849 36 8 C 1S -0.00780 0.01103 0.00244 0.00547 -0.00026 37 2S 0.00223 -0.75732 0.17553 -0.01651 -0.65133 38 2PX 0.09198 -0.08924 -0.02223 -0.04530 0.02761 39 2PY -0.09899 0.02980 0.04810 0.05551 0.11568 40 2PZ -0.00818 -0.13433 0.04172 0.00358 -0.03847 41 3S 0.76962 1.19905 -0.69964 -0.46062 1.40699 42 3PX 0.13492 0.48973 -0.21573 -0.16081 0.31097 43 3PY 0.46422 0.19085 -0.32934 -0.16351 -0.06432 44 3PZ 0.32252 0.27230 -0.21385 -0.20292 0.05117 45 9 H 1S -0.17930 -0.07968 0.11466 0.10798 -0.08574 46 2S -0.24552 -0.25453 0.20133 0.05387 -0.10969 47 10 H 1S 0.09220 0.10714 -0.06244 -0.05735 -0.01843 48 2S -0.00163 -0.05461 -0.00015 -0.03027 -0.18240 49 11 C 1S -0.00062 -0.00742 0.00355 0.00273 -0.00080 50 2S 0.69716 -0.18183 -0.39796 -0.14197 0.01535 51 2PX -0.07599 0.02510 -0.00700 0.07357 0.00064 52 2PY 0.05872 0.04863 -0.10745 -0.02664 0.13072 53 2PZ 0.09593 0.00396 -0.00478 -0.06652 0.06534 54 3S -1.51909 0.36724 0.95240 0.18097 -0.30806 55 3PX 0.32803 0.48393 -0.21465 -0.58418 0.61527 56 3PY -0.77683 0.01920 0.55002 0.19478 -0.36071 57 3PZ -0.79521 0.12410 0.25355 0.48374 -0.33389 58 12 H 1S -0.18933 -0.09859 0.19218 0.21658 -0.06210 59 2S -0.12053 -0.02987 -0.14041 0.15388 -0.26774 60 13 C 1S -0.00751 0.00738 0.01974 0.00134 -0.01057 61 2S -0.35764 0.78315 0.31125 -0.07011 -0.15052 62 2PX 0.02889 -0.13474 0.13097 -0.02451 -0.08275 63 2PY -0.02896 -0.06577 0.06099 0.04359 -0.03570 64 2PZ -0.04585 -0.01241 0.01370 0.08434 -0.06067 65 3S 1.39129 -1.45405 -0.37889 -0.06508 0.07148 66 3PX -0.68322 0.47761 0.36997 0.38902 -0.29676 67 3PY -0.01967 0.31807 -0.19584 -0.07980 0.20736 68 3PZ -0.00228 0.15171 0.12446 -0.57486 0.40707 69 14 H 1S -0.18587 0.07579 0.03192 0.14666 -0.10344 70 2S -0.29331 0.23262 0.16800 0.23104 -0.22585 71 15 O 1S -0.00102 0.00848 0.03833 0.00537 -0.02110 72 2S -0.00407 -0.04692 -0.14142 -0.00866 0.06598 73 2PX -0.10102 -0.02547 -0.62333 0.04530 0.34237 74 2PY 0.08752 0.07747 -0.36736 0.51155 -0.06411 75 2PZ 0.06057 -0.03894 0.21804 -0.65494 0.42496 76 3S 0.05877 0.06061 -0.13789 -0.16242 0.14249 77 3PX 0.10195 -0.00019 0.80068 -0.00972 -0.47859 78 3PY -0.08334 -0.11016 0.41121 -0.50293 0.02911 79 3PZ -0.06622 0.01857 -0.22963 0.75380 -0.50060 80 16 C 1S 0.01013 0.00250 -0.01103 -0.00768 -0.00006 81 2S 0.47249 0.16608 -0.69481 -0.29378 0.12634 82 2PX -0.23929 -0.22245 -0.00820 -0.02673 0.08142 83 2PY -0.02463 0.03529 -0.03637 -0.01555 0.06120 84 2PZ -0.04754 0.06591 0.00233 -0.04129 -0.05440 85 3S -2.09046 -0.61569 1.62390 0.86733 0.17867 86 3PX 0.92246 0.28163 -0.03725 0.14673 -0.57375 87 3PY 0.40554 -0.00883 -0.22103 -0.08299 -0.16121 88 3PZ 0.47958 -0.17190 -0.08476 0.18598 0.39885 89 17 H 1S 0.09104 -0.14930 -0.02977 -0.09167 -0.06489 90 2S -0.04153 0.54678 -0.27132 -0.19150 -0.08722 91 18 O 1S -0.03326 -0.02841 0.00132 0.00193 -0.00025 92 2S 0.10331 0.09392 0.00282 -0.00194 0.00145 93 2PX 0.10967 0.06727 -0.01101 -0.04159 0.00306 94 2PY -0.57085 -0.08776 -0.28009 -0.25932 -0.42141 95 2PZ -0.04621 -0.43082 0.25902 0.41583 0.45905 96 3S 0.24417 0.15454 -0.11068 -0.04242 0.07928 97 3PX -0.20633 0.02475 0.27063 0.19568 -0.15185 98 3PY 0.66943 0.17168 0.32316 0.30294 0.51878 99 3PZ 0.07819 0.56218 -0.29841 -0.49328 -0.56209 100 19 C 1S 0.01045 0.01514 0.01247 0.00686 -0.01017 101 2S 0.51751 0.78687 0.57448 0.35111 -0.40394 102 2PX 0.03760 0.02663 0.00732 -0.07215 0.03211 103 2PY 0.03791 0.05204 -0.01346 0.01120 0.02724 104 2PZ 0.02559 0.04722 0.01711 0.04372 -0.05987 105 3S -1.05057 -1.58402 -1.13572 -0.56818 0.72801 106 3PX 0.13673 0.13063 0.06082 0.18695 -0.13911 107 3PY -0.33475 -0.12118 -0.05371 -0.10197 -0.27972 108 3PZ -0.08934 -0.27597 0.09517 0.05462 0.37607 109 20 H 1S -0.07728 -0.03038 0.04200 0.03209 -0.00001 110 2S 0.16378 0.25662 0.24543 0.03559 -0.09313 111 21 H 1S 0.19381 0.09458 0.16573 0.20463 -0.06988 112 2S 0.24003 0.33557 0.14036 -0.08492 0.18724 113 22 H 1S 0.03679 0.18477 0.01535 -0.02541 -0.15069 114 2S 0.21089 0.33647 0.20444 0.12409 -0.31635 106 107 108 109 110 V V V V V Eigenvalues -- 2.04846 2.10582 2.22230 2.29029 2.37568 1 1 C 1S -0.00731 0.00017 -0.01658 0.01086 0.04635 2 2S 0.29605 0.06668 -0.57182 0.42983 1.05923 3 2PX 0.07296 0.03285 -0.02248 0.04746 0.10742 4 2PY 0.01279 -0.02799 -0.04045 -0.10030 0.14089 5 2PZ -0.07187 -0.05174 0.04557 -0.12261 -0.04237 6 3S -0.46244 0.13077 1.39682 0.26700 -3.32212 7 3PX -0.01781 0.10130 0.13799 0.41587 -0.95385 8 3PY 0.20422 0.01412 -0.09676 -0.52589 0.48010 9 3PZ 0.14334 0.13504 -0.20135 0.19442 0.40714 10 2 H 1S -0.05477 -0.02872 -0.09150 -0.11825 0.37537 11 2S 0.11240 -0.08549 -0.17304 0.03976 0.34575 12 3 H 1S 0.02812 0.02311 -0.07235 0.11678 0.05968 13 2S -0.02173 -0.02044 -0.12773 0.14267 0.03596 14 4 C 1S 0.00137 0.00847 0.00811 0.03863 -0.04082 15 2S 0.02695 0.34715 0.23098 1.11140 -0.89340 16 2PX 0.02896 0.04875 0.04678 0.04068 -0.10338 17 2PY 0.01391 0.05166 0.00946 0.17481 -0.06801 18 2PZ -0.00109 0.00150 0.01762 0.03499 -0.07074 19 3S -0.17168 -0.96213 -0.65388 -3.60436 3.34727 20 3PX -0.38383 -0.51127 -0.02558 -1.69723 1.26205 21 3PY 0.18066 -0.03443 -0.36189 -0.65447 1.18859 22 3PZ 0.07745 -0.02100 -0.18455 -0.40931 0.73619 23 5 H 1S -0.02213 -0.02828 0.01639 -0.11807 0.08178 24 2S -0.07777 -0.04546 -0.05390 -0.11562 0.30892 25 6 C 1S 0.00254 0.00478 0.00470 -0.04579 0.02263 26 2S -0.07008 0.06337 0.16068 -1.25942 0.49127 27 2PX 0.03253 -0.01381 -0.03734 -0.05004 0.07964 28 2PY -0.06667 -0.05396 0.02845 -0.14260 0.05925 29 2PZ -0.02337 -0.04143 0.02722 -0.12699 0.01892 30 3S -0.02801 -0.75992 -0.64317 4.51998 -2.22272 31 3PX -0.60398 -0.98563 -0.14078 -0.15372 0.10255 32 3PY 0.25421 0.24843 -0.21355 1.91240 -0.98068 33 3PZ 0.24562 0.24505 -0.12840 1.34163 -0.70024 34 7 H 1S 0.10409 0.11914 0.00601 0.10564 -0.09748 35 2S 0.13920 0.24276 -0.04730 0.34959 -0.13610 36 8 C 1S 0.00718 0.00036 0.00883 -0.02331 -0.02481 37 2S 0.54223 -0.06722 0.12924 -0.70442 -0.31985 38 2PX -0.07086 -0.00255 0.01660 0.01076 -0.10988 39 2PY -0.00885 0.06615 0.03985 0.15506 -0.12323 40 2PZ 0.04523 0.05357 0.02138 -0.01080 -0.08745 41 3S -1.92785 -0.19354 0.06818 1.26994 0.25980 42 3PX -0.56767 -0.26211 0.39849 -0.19823 -0.33283 43 3PY -0.42392 -0.32340 -0.03389 -0.77081 0.26937 44 3PZ -0.34186 -0.35782 -0.20645 -0.43083 0.62780 45 9 H 1S 0.20242 0.11103 0.03881 0.03542 -0.18435 46 2S 0.36594 0.10125 0.15010 0.14356 -0.28915 47 10 H 1S -0.06682 -0.12532 -0.00216 -0.30801 0.06806 48 2S 0.07799 -0.14200 0.05485 -0.30645 0.05627 49 11 C 1S -0.01808 0.00308 0.00942 -0.01853 -0.03715 50 2S -0.39992 -0.25478 0.49001 -0.53581 -1.07179 51 2PX 0.22923 -0.01725 -0.03430 -0.04614 0.08091 52 2PY -0.17772 -0.06907 0.00145 -0.06238 0.15933 53 2PZ -0.06589 -0.09133 0.05370 -0.13097 -0.10175 54 3S 2.00040 0.12659 -0.91498 1.39093 2.66758 55 3PX -0.82878 -0.37393 0.37164 0.81588 0.04445 56 3PY 1.15260 0.27833 -0.04425 0.74943 -0.06035 57 3PZ 0.96687 0.40547 -0.10289 0.96196 0.40289 58 12 H 1S 0.26229 0.23461 -0.00071 0.08852 -0.21978 59 2S 0.27501 0.00686 0.08080 0.05091 -0.15222 60 13 C 1S 0.00063 -0.00234 0.00302 0.02253 0.02602 61 2S 0.06080 -0.29649 -0.00893 0.37593 0.48536 62 2PX -0.05961 0.01528 0.10165 0.03364 -0.04825 63 2PY -0.01973 0.13109 -0.00042 -0.00104 -0.00561 64 2PZ -0.02298 0.08264 -0.04270 0.00278 -0.01221 65 3S -1.20945 0.07733 0.75994 -1.63151 -1.33881 66 3PX 0.68367 0.16798 -0.01787 0.45445 0.71602 67 3PY 0.42576 -0.55790 0.35996 0.62959 0.56702 68 3PZ 0.54095 -0.51124 0.33013 0.55853 0.39962 69 14 H 1S 0.05774 0.17071 -0.22278 0.03629 0.10012 70 2S -0.02501 0.25490 -0.23010 -0.04034 -0.00140 71 15 O 1S -0.01323 0.00127 0.01637 0.00196 0.01122 72 2S 0.07255 -0.01228 -0.02797 -0.01174 -0.06576 73 2PX 0.40300 0.13228 -0.50130 -0.11213 -0.13393 74 2PY 0.40284 -0.28601 0.56341 0.13559 0.21301 75 2PZ 0.48924 -0.29395 0.19710 0.06223 0.06299 76 3S -0.10384 -0.07107 -0.18238 0.06054 -0.04476 77 3PX -0.50755 -0.15565 0.79794 0.12513 0.20173 78 3PY -0.50572 0.41657 -0.75736 -0.25348 -0.36455 79 3PZ -0.62694 0.41568 -0.29301 -0.14775 -0.13974 80 16 C 1S -0.01267 -0.00268 -0.00504 0.02492 0.01314 81 2S -0.73191 -0.45086 -0.28775 0.53639 0.47677 82 2PX -0.07450 0.01986 0.05990 0.07859 -0.05831 83 2PY -0.06052 0.18844 -0.00353 0.04068 0.11253 84 2PZ 0.07365 0.15717 0.04882 0.00900 -0.02046 85 3S 1.30930 0.72882 0.59460 -2.50938 -0.15650 86 3PX 0.18867 -0.86463 -0.58843 1.27795 -0.63685 87 3PY -0.12419 -0.93286 -0.01315 -0.06064 -0.53103 88 3PZ -0.44127 -0.85376 -0.15833 -0.18299 -0.03630 89 17 H 1S 0.03740 0.34426 0.02039 0.22725 0.03285 90 2S -0.09742 0.23916 -0.03740 0.32653 0.34712 91 18 O 1S -0.00065 -0.00572 0.01049 -0.00042 -0.00401 92 2S 0.01730 0.07798 -0.03017 0.01517 0.05359 93 2PX 0.05138 0.22068 0.02861 -0.23239 0.02052 94 2PY -0.09871 -0.49299 -0.06044 0.05655 -0.16823 95 2PZ -0.19614 -0.47962 -0.20167 -0.00242 0.01006 96 3S -0.18640 -0.30936 -0.12637 -0.06820 -0.04238 97 3PX 0.20010 -0.34330 -0.20891 0.33627 -0.19504 98 3PY 0.10438 0.64781 0.01047 -0.10462 0.27258 99 3PZ 0.25530 0.62845 0.26141 -0.01673 -0.01428 100 19 C 1S 0.01497 -0.01349 -0.02693 0.00866 -0.02238 101 2S 0.55000 -0.67121 -1.00323 -0.05185 -0.60483 102 2PX 0.00090 0.15944 0.00669 0.02694 0.05334 103 2PY 0.03594 0.01752 -0.11684 -0.00682 -0.04540 104 2PZ 0.02747 -0.02173 0.02601 0.02304 -0.00800 105 3S -1.15459 1.06342 2.21520 -0.00377 1.29929 106 3PX 0.15118 -0.19647 0.00744 0.10668 -0.15731 107 3PY -0.06992 -0.17723 0.44503 0.15494 0.12702 108 3PZ -0.13548 -0.02584 -0.15639 -0.00515 0.06741 109 20 H 1S 0.00793 -0.14089 -0.15199 0.03087 -0.07938 110 2S 0.15659 -0.10023 -0.28047 -0.02412 -0.09759 111 21 H 1S 0.05948 -0.10486 0.16773 0.06959 0.02234 112 2S 0.24252 0.02060 -1.28425 -0.23395 -0.51141 113 22 H 1S 0.11108 -0.04886 -0.12158 0.02684 -0.10493 114 2S 0.24221 -0.22636 -0.20440 -0.00827 -0.22655 111 112 113 114 V V V V Eigenvalues -- 2.46416 2.65349 3.53201 3.60677 1 1 C 1S 0.00158 0.07949 0.00250 -0.00882 2 2S 0.11226 1.18017 0.03892 -0.11127 3 2PX 0.04096 0.06209 0.05099 -0.03186 4 2PY -0.03447 0.05079 -0.00264 -0.03146 5 2PZ -0.03198 -0.03650 -0.00423 -0.00795 6 3S 0.14252 -3.34250 -0.01347 0.39006 7 3PX 0.08471 -0.62787 -0.22602 0.24515 8 3PY -0.16737 0.06263 0.00300 0.03085 9 3PZ 0.00862 0.59716 -0.01447 0.02221 10 2 H 1S -0.03469 0.33178 0.06560 -0.04592 11 2S 0.04586 0.31025 -0.00871 -0.15278 12 3 H 1S 0.03330 0.17288 -0.02475 0.00270 13 2S -0.00192 0.21196 -0.08822 0.04594 14 4 C 1S 0.01415 -0.01851 -0.00453 0.00554 15 2S 0.35727 -0.02641 -0.00402 0.06520 16 2PX 0.04487 0.07460 0.03989 0.01879 17 2PY 0.03365 0.05171 0.00723 0.00757 18 2PZ 0.02489 -0.03970 0.00705 0.00528 19 3S -1.23688 1.60109 0.52889 -0.22491 20 3PX -0.65822 0.35814 0.25298 -0.21941 21 3PY -0.17901 0.81998 -0.13665 -0.15733 22 3PZ -0.14456 0.52557 -0.04712 -0.09033 23 5 H 1S -0.02595 0.02335 -0.01047 -0.02976 24 2S -0.09674 0.18177 -0.00360 -0.06777 25 6 C 1S -0.02741 0.02343 -0.00701 -0.00935 26 2S -0.23774 0.31301 -0.03303 -0.07344 27 2PX 0.19573 -0.00492 0.00319 -0.00547 28 2PY -0.01632 0.00656 0.03179 0.01264 29 2PZ -0.04756 0.02542 0.02461 0.00340 30 3S 2.09119 -1.79954 0.21661 0.61551 31 3PX 0.04353 -0.35514 0.74757 0.23536 32 3PY 0.63478 -1.06173 -0.30765 0.14972 33 3PZ 0.37378 -0.66434 -0.33334 0.07616 34 7 H 1S 0.01672 -0.09091 -0.10524 -0.02283 35 2S 0.04737 -0.22618 -0.22714 -0.00481 36 8 C 1S -0.00578 -0.08590 -0.00491 0.00736 37 2S -0.11038 -1.33920 -0.04972 0.14942 38 2PX 0.02197 0.06282 -0.00789 0.10424 39 2PY 0.02614 0.07348 -0.02141 0.03272 40 2PZ -0.01028 -0.10106 -0.01477 0.05352 41 3S 0.29943 3.82417 0.22305 0.24168 42 3PX -0.02840 0.52617 0.11278 -0.00066 43 3PY -0.04992 -0.50892 0.13024 -0.13526 44 3PZ 0.03294 0.61863 0.14164 -0.26707 45 9 H 1S -0.03288 -0.32837 -0.04898 0.07754 46 2S -0.00599 -0.36574 -0.06653 0.02066 47 10 H 1S -0.02795 -0.25757 0.02400 -0.03991 48 2S -0.03347 -0.22365 0.04869 -0.12137 49 11 C 1S -0.00446 0.06279 0.00028 -0.01046 50 2S -0.13334 1.11794 -0.04834 -0.06132 51 2PX -0.01780 0.10344 -0.02518 -0.07727 52 2PY 0.06282 -0.12173 0.06793 0.03643 53 2PZ 0.00854 0.09974 0.00734 0.04430 54 3S 0.30471 -3.43210 -0.06984 0.23715 55 3PX 0.25245 0.51709 0.11898 0.88157 56 3PY -0.13583 0.20859 -0.25327 -0.22330 57 3PZ -0.04481 -0.65536 -0.14008 -0.28344 58 12 H 1S -0.08940 0.22230 -0.06643 -0.16987 59 2S -0.04559 0.10766 -0.03946 -0.26734 60 13 C 1S 0.00386 -0.01429 -0.00120 0.00984 61 2S 0.07694 -0.00656 0.00679 -0.11914 62 2PX 0.02145 -0.11131 0.00879 -0.19118 63 2PY -0.03365 -0.07122 0.00625 -0.05875 64 2PZ -0.02194 -0.02702 -0.00086 -0.04906 65 3S -0.12463 0.77885 0.21691 -1.29287 66 3PX -0.07839 -0.15819 0.05127 -1.50942 67 3PY 0.24046 -0.30318 -0.00253 0.35861 68 3PZ 0.18400 -0.19566 -0.03001 0.39420 69 14 H 1S -0.04647 0.00489 -0.01159 -0.07998 70 2S -0.10479 -0.03332 -0.00341 -0.28406 71 15 O 1S -0.00392 0.01157 -0.00735 0.04618 72 2S 0.03513 -0.11807 0.20869 -1.75910 73 2PX -0.05245 0.00963 -0.02107 0.23669 74 2PY 0.04769 -0.00456 -0.00837 0.02840 75 2PZ 0.01099 -0.01235 -0.01248 0.02007 76 3S 0.02242 0.04210 -0.30390 2.98866 77 3PX 0.06541 0.00969 0.08579 -1.03226 78 3PY -0.09984 0.05345 0.02297 -0.12507 79 3PZ -0.04194 0.04949 0.02631 -0.09631 80 16 C 1S 0.02858 -0.04779 0.04286 0.01690 81 2S 0.10627 -0.92064 0.13978 0.14231 82 2PX -0.18475 0.12997 -0.16851 -0.03669 83 2PY 0.05756 -0.24019 0.02640 -0.00615 84 2PZ 0.00976 0.02149 -0.01126 -0.00469 85 3S -1.64071 2.63312 -1.30134 -0.76326 86 3PX 0.46927 -1.13055 -0.53749 0.13903 87 3PY 0.75338 0.61515 0.53942 0.16734 88 3PZ 0.92652 -0.02850 0.70360 0.19107 89 17 H 1S -0.08397 -0.34885 -0.01323 -0.03908 90 2S -0.34830 -0.30769 -0.12817 0.12010 91 18 O 1S -0.00310 0.00391 0.05250 0.00512 92 2S -0.01920 -0.04165 -1.75550 -0.21281 93 2PX 1.01384 0.00815 0.03590 0.02671 94 2PY 0.19074 0.10594 -0.13843 -0.00008 95 2PZ 0.16331 -0.07730 -0.12042 -0.00614 96 3S 0.15812 0.10245 2.74903 0.36452 97 3PX -1.96500 0.04189 -0.26209 -0.13419 98 3PY -0.30486 -0.21355 0.43144 0.01195 99 3PZ -0.25755 0.15269 0.39523 0.02849 100 19 C 1S -0.04711 -0.00026 0.04886 0.00157 101 2S 0.04526 0.03321 0.21109 -0.03672 102 2PX -0.30564 -0.02622 0.16189 0.00431 103 2PY -0.11905 0.00172 0.04517 -0.02332 104 2PZ -0.09835 0.01008 0.02698 0.00348 105 3S 0.96360 -0.01713 -0.98254 0.08828 106 3PX -0.09596 0.00811 0.19395 0.02656 107 3PY -0.30028 0.07603 0.05437 0.06753 108 3PZ -0.30602 -0.07240 0.10099 -0.02061 109 20 H 1S -0.23554 0.00649 0.09374 -0.00725 110 2S -0.16022 -0.00718 0.14642 -0.00406 111 21 H 1S -0.06914 0.01314 0.09625 0.04986 112 2S -0.04874 -0.08929 0.17796 -0.12580 113 22 H 1S -0.09956 0.00193 0.09397 0.00380 114 2S -0.01003 0.09658 0.12147 -0.00174 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.04181 2 2S 0.11670 0.10525 3 2PX 0.00203 -0.00242 0.28473 4 2PY 0.00539 -0.01693 -0.01553 0.27028 5 2PZ -0.00353 0.00221 0.01212 0.04302 0.25671 6 3S -0.44533 0.23254 -0.00186 0.08023 0.01686 7 3PX -0.01513 -0.00006 0.25499 0.01212 0.01879 8 3PY -0.00406 0.00267 0.01108 0.20049 -0.03175 9 3PZ 0.02804 -0.00500 0.00106 -0.02947 0.23660 10 2 H 1S -0.05790 0.05319 0.13138 0.06290 0.14339 11 2S 0.01583 0.01297 0.10842 0.05588 0.12232 12 3 H 1S -0.05754 0.05421 -0.19488 0.06068 0.02626 13 2S 0.01364 0.01433 -0.16245 0.05060 0.03468 14 4 C 1S 0.01878 -0.02593 -0.01227 0.06679 0.03278 15 2S -0.02743 0.02403 0.01224 -0.06899 -0.03345 16 2PX 0.00903 -0.00852 0.01166 0.04745 0.00660 17 2PY -0.06892 0.06839 0.05134 -0.13691 -0.14711 18 2PZ -0.02937 0.03486 -0.00422 -0.17466 0.02598 19 3S 0.03945 0.02682 0.04141 -0.19008 -0.10761 20 3PX -0.01372 0.01013 -0.01540 0.00413 -0.04021 21 3PY 0.00909 0.02938 0.03961 -0.09138 -0.11985 22 3PZ 0.01985 0.00975 -0.02982 -0.16386 0.04048 23 5 H 1S 0.00959 -0.01237 0.00715 0.02624 0.01587 24 2S 0.01958 -0.01596 0.01367 0.03880 0.02333 25 6 C 1S -0.00370 0.00245 0.00625 -0.00869 -0.00256 26 2S 0.00171 -0.00205 -0.00523 0.01068 0.00084 27 2PX -0.00796 0.00923 0.01516 -0.02613 -0.01296 28 2PY 0.00592 -0.00415 -0.00947 0.00958 0.01748 29 2PZ 0.00509 -0.00694 -0.00323 0.02550 -0.01102 30 3S 0.01331 -0.01852 -0.03789 0.05086 0.04280 31 3PX -0.02077 0.01141 0.02005 -0.01926 -0.02630 32 3PY 0.00960 -0.01369 -0.02261 0.03231 0.05820 33 3PZ 0.00658 -0.01370 -0.00072 0.06261 -0.01129 34 7 H 1S -0.00823 0.00728 0.00498 -0.02261 -0.00656 35 2S -0.00390 0.00466 0.00652 -0.02251 -0.00032 36 8 C 1S -0.00605 -0.01147 -0.00574 -0.00804 0.01168 37 2S -0.01132 0.00433 0.00253 0.00317 -0.00680 38 2PX 0.00281 -0.00157 -0.01531 -0.01727 0.01901 39 2PY 0.01394 -0.00750 -0.02256 -0.05932 0.05601 40 2PZ -0.01121 0.00727 0.02164 0.04766 -0.06615 41 3S 0.06190 -0.00949 0.02299 0.03151 -0.05118 42 3PX -0.01598 0.00721 -0.00854 -0.00741 0.00960 43 3PY -0.01270 0.00546 -0.01873 -0.07797 0.06331 44 3PZ 0.01406 -0.00272 0.02214 0.05075 -0.07596 45 9 H 1S 0.00322 -0.00117 -0.00215 -0.01504 0.00130 46 2S 0.00483 -0.00462 -0.01094 -0.02624 0.01259 47 10 H 1S 0.00173 -0.00173 -0.00028 -0.00948 0.02021 48 2S 0.00331 -0.00369 0.00091 -0.01055 0.03624 49 11 C 1S -0.00173 0.00013 0.00393 0.00144 -0.00060 50 2S 0.00003 -0.00009 -0.00294 -0.00013 -0.00093 51 2PX -0.00253 -0.00081 0.01376 0.00892 -0.01146 52 2PY -0.01033 0.00846 0.00935 0.00701 -0.00597 53 2PZ 0.00783 -0.00732 -0.01138 -0.01051 0.00753 54 3S 0.00838 -0.00770 -0.03117 -0.01567 0.01934 55 3PX -0.00191 0.00060 0.02129 0.01738 -0.02076 56 3PY -0.00828 0.01190 0.02225 0.03371 -0.02672 57 3PZ 0.01590 -0.01223 -0.02883 -0.02508 0.02813 58 12 H 1S -0.00119 0.00084 0.00483 0.00690 -0.00800 59 2S -0.00113 0.00107 0.00614 0.00914 -0.01209 60 13 C 1S 0.00075 0.00198 0.00113 -0.00042 0.00159 61 2S 0.00083 -0.00063 -0.00077 0.00176 -0.00287 62 2PX -0.00001 -0.00013 0.00000 -0.00204 0.00371 63 2PY -0.00272 0.00276 0.00386 0.00542 -0.00465 64 2PZ 0.00466 -0.00268 -0.00878 -0.00984 0.00777 65 3S -0.00661 -0.00024 0.00278 -0.00196 -0.00383 66 3PX 0.00771 -0.00102 -0.00637 -0.00204 0.00362 67 3PY 0.00019 0.00146 0.00231 0.00814 -0.00835 68 3PZ 0.00466 -0.00242 -0.00530 -0.00447 0.00324 69 14 H 1S 0.00205 -0.00066 -0.00242 -0.00069 -0.00179 70 2S -0.00015 0.00003 -0.00050 -0.00142 0.00223 71 15 O 1S 0.00018 0.00090 0.00073 0.00071 0.00016 72 2S 0.00068 -0.00010 -0.00041 -0.00033 0.00022 73 2PX -0.00016 0.00060 0.00132 0.00135 -0.00199 74 2PY 0.00346 -0.00320 -0.00334 -0.00556 0.00709 75 2PZ -0.00418 0.00245 0.00525 0.00661 -0.00789 76 3S -0.00349 0.00019 0.00188 0.00044 -0.00077 77 3PX 0.00073 0.00049 0.00121 0.00138 -0.00235 78 3PY 0.00415 -0.00453 -0.00458 -0.00860 0.01083 79 3PZ -0.00634 0.00385 0.00796 0.00969 -0.01134 80 16 C 1S -0.00387 -0.00181 0.00399 -0.00184 -0.00190 81 2S -0.00087 -0.00117 -0.00404 0.00315 0.00198 82 2PX -0.00466 0.00459 0.00733 -0.00824 -0.00971 83 2PY 0.00533 -0.00282 -0.02126 -0.03528 0.03227 84 2PZ -0.00521 0.00245 0.00733 0.02412 -0.04099 85 3S 0.02537 -0.00582 -0.02298 -0.01207 -0.00030 86 3PX -0.01121 0.00095 -0.00016 0.00206 -0.00450 87 3PY 0.01176 -0.00369 -0.02646 -0.04242 0.03714 88 3PZ -0.00733 0.00457 0.01105 0.03103 -0.05308 89 17 H 1S -0.00086 0.00068 -0.00347 -0.00181 -0.00631 90 2S -0.00702 0.00371 0.00408 -0.00397 0.00120 91 18 O 1S -0.00004 -0.00072 -0.00216 -0.00088 0.00032 92 2S -0.00033 0.00013 0.00071 0.00071 -0.00025 93 2PX 0.00191 -0.00161 -0.00490 -0.00234 0.00181 94 2PY -0.00481 0.00324 0.01227 0.01607 -0.01919 95 2PZ 0.00163 -0.00061 -0.00306 -0.01387 0.01918 96 3S 0.00083 0.00132 0.00491 0.00663 -0.00245 97 3PX 0.00058 -0.00173 -0.00596 -0.00443 0.00201 98 3PY -0.00824 0.00476 0.01847 0.02463 -0.02858 99 3PZ 0.00326 -0.00105 -0.00449 -0.01994 0.02900 100 19 C 1S -0.00029 -0.00053 -0.00078 0.00015 -0.00086 101 2S -0.00050 0.00004 0.00057 0.00021 0.00043 102 2PX -0.00012 0.00031 -0.00024 0.00029 -0.00140 103 2PY 0.00037 -0.00027 -0.00068 -0.00061 0.00152 104 2PZ 0.00000 -0.00001 0.00003 0.00091 -0.00062 105 3S 0.00319 -0.00093 -0.00039 -0.00391 0.00753 106 3PX -0.00150 0.00003 -0.00036 0.00114 0.00046 107 3PY 0.00001 0.00016 0.00184 0.00365 -0.00485 108 3PZ 0.00082 -0.00013 -0.00221 -0.00468 0.00532 109 20 H 1S -0.00046 0.00043 0.00071 -0.00019 -0.00052 110 2S -0.00044 0.00083 0.00086 -0.00042 -0.00216 111 21 H 1S 0.00068 -0.00039 -0.00156 -0.00272 0.00417 112 2S 0.00020 -0.00007 -0.00308 -0.00505 0.00640 113 22 H 1S -0.00078 0.00033 0.00159 0.00331 -0.00366 114 2S -0.00141 0.00086 0.00434 0.01041 -0.01340 6 7 8 9 10 6 3S 0.87352 7 3PX 0.03107 0.24113 8 3PY 0.11138 0.02923 0.17977 9 3PZ -0.06436 -0.00018 -0.08977 0.24780 10 2 H 1S 0.19876 0.13255 0.03694 0.10566 0.18341 11 2S 0.05828 0.10889 0.02656 0.09582 0.13284 12 3 H 1S 0.18823 -0.16846 0.03434 0.00951 -0.02697 13 2S 0.04664 -0.14336 0.01734 0.02784 -0.03994 14 4 C 1S 0.03480 0.00826 -0.00101 -0.00022 0.00694 15 2S 0.02225 0.00303 -0.02765 -0.00914 -0.00988 16 2PX -0.01862 -0.02991 0.04314 -0.00742 -0.00412 17 2PY 0.17838 0.03601 -0.05992 -0.12366 -0.02868 18 2PZ 0.03078 -0.02449 -0.15300 0.05533 -0.01593 19 3S -0.10005 0.01202 -0.07402 -0.03326 -0.05806 20 3PX 0.03097 -0.04926 0.01857 -0.04722 -0.03076 21 3PY 0.05499 0.02222 -0.03328 -0.09898 -0.03904 22 3PZ -0.06286 -0.05100 -0.15850 0.07605 -0.03914 23 5 H 1S -0.04550 0.03250 0.02785 0.02247 0.02040 24 2S -0.03962 0.03437 0.02773 0.02036 0.02409 25 6 C 1S 0.00338 0.00730 -0.00964 -0.00381 0.00565 26 2S -0.01350 -0.01322 0.01456 0.00110 -0.00422 27 2PX 0.04975 0.04372 -0.02847 -0.01290 0.01083 28 2PY -0.04387 -0.01754 0.01192 0.03779 0.00389 29 2PZ -0.01298 -0.00924 0.03495 -0.02799 -0.01717 30 3S -0.03800 -0.04517 0.02884 0.03484 -0.00705 31 3PX 0.04743 0.03244 -0.00770 -0.02644 0.00690 32 3PY -0.05725 -0.02185 0.01366 0.07498 0.01870 33 3PZ -0.00687 0.00101 0.06373 -0.04042 -0.01296 34 7 H 1S 0.02722 0.00589 -0.02329 -0.00729 0.00154 35 2S 0.01531 0.00719 -0.02515 -0.00037 0.00319 36 8 C 1S 0.06359 0.01715 0.01158 -0.01345 0.00060 37 2S -0.01274 -0.00657 -0.00713 0.00605 -0.00151 38 2PX 0.00108 -0.02382 -0.01284 0.01754 -0.00005 39 2PY -0.07026 -0.03406 -0.05659 0.07698 0.00257 40 2PZ 0.03781 0.02334 0.05444 -0.07818 -0.01390 41 3S -0.15265 -0.01074 -0.00998 -0.01020 -0.03287 42 3PX 0.03468 -0.01530 0.00033 0.00244 0.00785 43 3PY -0.03072 -0.03144 -0.06665 0.08530 0.01496 44 3PZ -0.00485 0.02140 0.05364 -0.08547 -0.02758 45 9 H 1S -0.05413 -0.01336 -0.02168 0.02102 -0.00872 46 2S -0.04835 -0.01620 -0.02958 0.02765 -0.00968 47 10 H 1S -0.03349 -0.00246 -0.02589 0.03503 0.00578 48 2S -0.02326 0.00308 -0.02438 0.04357 0.01435 49 11 C 1S 0.00558 0.00949 0.00165 -0.00772 0.00298 50 2S -0.00291 -0.00451 -0.00073 0.00117 -0.00248 51 2PX 0.02291 0.02974 0.01903 -0.02007 0.00330 52 2PY 0.05925 0.00644 0.03240 -0.01895 0.01945 53 2PZ -0.04430 -0.00711 -0.03038 0.02527 -0.01452 54 3S -0.02267 -0.02412 -0.01877 0.03164 -0.01613 55 3PX 0.01386 0.02773 0.02242 -0.02680 0.00205 56 3PY 0.09498 0.01964 0.06920 -0.05318 0.02667 57 3PZ -0.07460 -0.02364 -0.05638 0.05488 -0.02201 58 12 H 1S 0.00901 0.00649 0.01246 -0.01453 -0.00039 59 2S 0.01135 0.00617 0.01476 -0.02090 -0.00105 60 13 C 1S -0.00836 -0.00947 -0.00358 0.00210 0.00090 61 2S 0.00578 0.00428 0.00462 -0.00298 -0.00084 62 2PX -0.00346 0.00380 -0.00380 0.00917 -0.00018 63 2PY 0.00783 -0.00240 0.00819 -0.01156 0.00282 64 2PZ -0.02686 -0.01215 -0.01807 0.01143 -0.00628 65 3S 0.01569 0.01286 0.00390 -0.00792 0.00270 66 3PX -0.01185 -0.00789 -0.00575 0.00798 -0.00417 67 3PY 0.00830 -0.00053 0.01145 -0.01316 -0.00063 68 3PZ -0.01432 -0.00495 -0.00749 0.00560 -0.00438 69 14 H 1S -0.00677 -0.00557 -0.00171 -0.00576 -0.00275 70 2S -0.01171 -0.00770 -0.00600 -0.00206 -0.00070 71 15 O 1S -0.00440 -0.00549 -0.00175 -0.00277 0.00037 72 2S 0.00008 0.00047 0.00013 0.00141 -0.00016 73 2PX -0.00143 -0.00581 0.00087 -0.00674 0.00059 74 2PY -0.01813 0.00180 -0.01281 0.01591 -0.00539 75 2PZ 0.02765 0.01219 0.01877 -0.01070 0.00632 76 3S 0.00701 0.00432 0.00402 0.00151 0.00181 77 3PX -0.00216 -0.00572 0.00070 -0.00729 0.00021 78 3PY -0.02601 0.00226 -0.01928 0.02310 -0.00696 79 3PZ 0.03954 0.01640 0.02644 -0.01594 0.00920 80 16 C 1S 0.02265 0.01051 -0.00134 -0.00599 -0.00042 81 2S -0.00227 -0.00307 0.00110 0.00169 0.00096 82 2PX 0.02052 -0.00412 -0.00525 -0.01388 -0.00222 83 2PY -0.05254 -0.03018 -0.04912 0.05204 -0.00218 84 2PZ 0.02886 0.00063 0.03746 -0.06555 -0.00799 85 3S -0.04422 -0.01663 -0.02134 0.00633 -0.01190 86 3PX 0.01194 -0.00746 0.00451 -0.00817 -0.00377 87 3PY -0.05706 -0.03369 -0.05869 0.06031 -0.00517 88 3PZ 0.04797 0.00603 0.04790 -0.07908 -0.00873 89 17 H 1S -0.00457 -0.00979 -0.00170 -0.01176 -0.00062 90 2S 0.00735 -0.00141 -0.00233 -0.00406 0.00824 91 18 O 1S -0.00117 0.01130 -0.00309 0.00078 -0.00196 92 2S -0.00094 -0.00532 0.00212 -0.00062 0.00039 93 2PX -0.00933 0.00123 -0.00358 0.00424 -0.00044 94 2PY 0.04118 0.01445 0.02519 -0.03124 0.00065 95 2PZ -0.01137 0.00103 -0.02337 0.03269 0.00320 96 3S -0.00029 -0.02179 0.01270 -0.00590 0.00265 97 3PX -0.01029 0.00232 -0.00589 0.00570 -0.00085 98 3PY 0.05817 0.02140 0.03819 -0.04645 0.00147 99 3PZ -0.01917 0.00050 -0.03325 0.04847 0.00525 100 19 C 1S 0.00598 0.00418 -0.00362 -0.00350 -0.00152 101 2S 0.00022 -0.00027 0.00110 0.00124 0.00073 102 2PX -0.00104 -0.00372 0.00076 -0.00301 -0.00142 103 2PY -0.00557 -0.00280 -0.00101 0.00328 -0.00031 104 2PZ -0.00195 -0.00192 0.00290 -0.00113 -0.00043 105 3S -0.01042 0.00087 -0.00395 0.01516 0.00191 106 3PX -0.00116 -0.00427 0.00089 -0.00044 -0.00081 107 3PY 0.00303 0.00177 0.00585 -0.00541 -0.00105 108 3PZ -0.00614 -0.00327 -0.00469 0.00853 0.00060 109 20 H 1S 0.00268 -0.00004 0.00000 -0.00091 0.00010 110 2S 0.00552 0.00050 0.00032 -0.00324 -0.00024 111 21 H 1S -0.00793 -0.00361 -0.00365 0.00754 0.00051 112 2S -0.00981 -0.00766 -0.00698 0.00812 0.00133 113 22 H 1S 0.00255 -0.00047 0.00679 -0.00579 -0.00016 114 2S 0.01153 0.00225 0.01667 -0.02098 -0.00166 11 12 13 14 15 11 2S 0.11090 12 3 H 1S -0.04431 0.18362 13 2S -0.03761 0.13245 0.10953 14 4 C 1S 0.01573 0.01029 0.02030 2.03881 15 2S -0.01670 -0.00989 -0.01679 0.10179 0.12192 16 2PX -0.01198 0.01650 0.02478 -0.00017 0.00792 17 2PY -0.05181 -0.02821 -0.05607 0.00082 0.00353 18 2PZ -0.03272 -0.00741 -0.01186 -0.00186 0.00331 19 3S -0.04930 -0.06884 -0.06562 -0.40368 0.23036 20 3PX -0.03785 0.02912 0.02313 -0.02655 0.00109 21 3PY -0.04202 -0.03504 -0.04393 -0.01940 0.00028 22 3PZ -0.04121 -0.00457 0.00442 -0.00590 0.00098 23 5 H 1S 0.03080 -0.01810 -0.01455 -0.06263 0.05887 24 2S 0.03304 -0.01883 -0.01255 0.00197 0.01579 25 6 C 1S 0.00507 -0.00873 -0.00732 0.01859 -0.03221 26 2S -0.00454 0.00788 0.00695 -0.03166 0.02630 27 2PX 0.00922 -0.02137 -0.02871 0.06829 -0.06993 28 2PY 0.00435 0.01423 0.02317 -0.02718 0.03013 29 2PZ -0.02006 0.00300 0.00255 -0.01970 0.02083 30 3S -0.00560 0.03706 0.03832 0.04583 0.03166 31 3PX 0.00379 -0.01786 -0.02588 -0.00532 -0.01950 32 3PY 0.02120 0.02472 0.03732 0.01394 0.01678 33 3PZ -0.01596 0.00319 0.00256 0.00396 0.01452 34 7 H 1S 0.00112 -0.00544 -0.01127 0.00989 -0.01158 35 2S 0.00344 -0.00775 -0.00977 0.02149 -0.01573 36 8 C 1S 0.00338 0.00299 0.00373 -0.00283 -0.00109 37 2S -0.00442 -0.00062 -0.00228 -0.00397 0.00032 38 2PX -0.00422 0.01200 0.01230 -0.00032 0.00180 39 2PY 0.00626 0.00141 0.00363 -0.00253 0.00580 40 2PZ -0.02879 -0.00724 -0.01225 0.00013 -0.00116 41 3S -0.02315 -0.03406 -0.02158 0.01967 -0.01035 42 3PX 0.00245 0.01352 0.00739 0.00208 0.00158 43 3PY 0.01269 0.00615 0.00288 -0.03395 0.01722 44 3PZ -0.03401 -0.01659 -0.01536 -0.00670 -0.00252 45 9 H 1S -0.01053 -0.00670 -0.00541 -0.00281 0.00280 46 2S -0.00830 -0.00233 0.00093 0.00823 0.00093 47 10 H 1S 0.01402 -0.00377 0.00020 -0.00144 -0.00146 48 2S 0.02111 -0.00315 0.00211 0.00197 -0.00244 49 11 C 1S 0.00648 -0.00339 0.00082 -0.00049 0.00050 50 2S -0.00451 0.00231 0.00162 0.00150 -0.00050 51 2PX 0.00312 -0.00994 -0.01141 -0.00144 0.00027 52 2PY 0.01502 0.00290 -0.01225 -0.00361 0.00379 53 2PZ -0.01753 0.00085 0.01260 0.00170 -0.00134 54 3S -0.02481 0.01793 0.02015 -0.00655 0.00147 55 3PX 0.00021 -0.01401 -0.01527 0.00911 -0.00109 56 3PY 0.02097 0.00116 -0.02071 0.00613 0.00078 57 3PZ -0.02280 0.00815 0.02548 0.00684 -0.00263 58 12 H 1S 0.00061 -0.00259 -0.00544 0.00097 -0.00068 59 2S 0.00078 -0.00339 -0.00651 0.00078 -0.00105 60 13 C 1S 0.00196 -0.00058 -0.00220 -0.00006 -0.00090 61 2S -0.00224 0.00068 0.00086 -0.00028 0.00051 62 2PX -0.00656 -0.00043 0.00347 0.00053 0.00021 63 2PY 0.00768 -0.00030 -0.00282 0.00002 -0.00053 64 2PZ -0.00046 0.00181 0.00667 0.00025 -0.00016 65 3S 0.00725 -0.00223 -0.00220 -0.00530 0.00093 66 3PX -0.00640 0.00326 0.00463 -0.00123 -0.00077 67 3PY 0.00076 0.00061 -0.00173 0.00314 -0.00084 68 3PZ -0.00317 0.00114 0.00366 0.00336 0.00004 69 14 H 1S 0.00514 0.00036 0.00076 -0.00023 -0.00021 70 2S 0.00866 -0.00096 -0.00014 -0.00196 -0.00037 71 15 O 1S 0.00499 -0.00022 -0.00193 -0.00022 -0.00095 72 2S -0.00162 0.00017 0.00049 -0.00035 0.00012 73 2PX 0.00690 -0.00074 -0.00423 -0.00006 -0.00058 74 2PY -0.00932 -0.00069 0.00423 0.00105 -0.00124 75 2PZ -0.00163 0.00019 -0.00515 -0.00100 0.00157 76 3S -0.00379 -0.00065 -0.00067 0.00220 0.00120 77 3PX 0.00715 -0.00090 -0.00439 -0.00067 -0.00081 78 3PY -0.01187 -0.00123 0.00585 0.00082 -0.00149 79 3PZ -0.00096 0.00007 -0.00768 -0.00181 0.00203 80 16 C 1S -0.00609 -0.00291 0.00064 -0.00556 0.00182 81 2S 0.00370 0.00252 0.00068 0.00311 -0.00330 82 2PX -0.00365 -0.00288 -0.00560 -0.00847 0.00971 83 2PY 0.00506 0.01042 0.01985 -0.00521 0.00485 84 2PZ -0.00306 -0.00147 -0.00952 -0.00108 -0.00105 85 3S 0.00513 0.00361 0.00438 0.01573 -0.02525 86 3PX -0.00541 0.00468 0.00352 -0.00966 0.01650 87 3PY 0.00283 0.01114 0.02026 -0.00057 0.00295 88 3PZ -0.00553 -0.00215 -0.01380 0.00129 -0.00187 89 17 H 1S 0.00717 0.00221 0.00015 0.00359 -0.00451 90 2S 0.01116 -0.00072 -0.00298 0.00032 -0.00332 91 18 O 1S 0.00125 0.00061 0.00393 0.00243 -0.00171 92 2S -0.00030 0.00000 -0.00106 -0.00272 0.00135 93 2PX -0.00037 0.00070 0.00232 0.00793 -0.00882 94 2PY -0.00614 -0.00505 -0.01442 0.00173 0.00260 95 2PZ 0.00102 0.00121 0.00653 -0.00198 0.00439 96 3S -0.00116 0.00037 -0.00406 -0.00958 0.00747 97 3PX -0.00064 0.00056 0.00230 0.00565 -0.00997 98 3PY -0.00785 -0.00754 -0.02041 0.00024 0.00294 99 3PZ 0.00214 0.00159 0.00934 -0.00298 0.00547 100 19 C 1S 0.00177 0.00073 0.00259 -0.00071 0.00177 101 2S -0.00075 -0.00043 -0.00122 0.00053 -0.00051 102 2PX 0.00078 0.00105 0.00120 -0.00422 0.00363 103 2PY -0.00007 0.00063 0.00173 -0.00170 0.00088 104 2PZ -0.00113 0.00024 -0.00037 -0.00117 0.00090 105 3S -0.00407 -0.00169 -0.00095 0.00504 -0.00494 106 3PX 0.00008 0.00160 0.00176 -0.00491 0.00493 107 3PY -0.00307 -0.00070 -0.00115 -0.00076 0.00010 108 3PZ -0.00010 0.00108 0.00164 -0.00121 0.00064 109 20 H 1S 0.00016 -0.00015 -0.00072 -0.00104 0.00119 110 2S 0.00021 -0.00002 -0.00085 -0.00146 0.00159 111 21 H 1S 0.00047 0.00073 0.00195 -0.00084 0.00001 112 2S 0.00556 0.00184 0.00299 -0.00147 0.00071 113 22 H 1S -0.00160 -0.00062 -0.00260 -0.00022 -0.00001 114 2S -0.00222 -0.00153 -0.00523 -0.00012 -0.00015 16 17 18 19 20 16 2PX 0.31644 17 2PY -0.01683 0.27524 18 2PZ 0.00079 0.06269 0.24286 19 3S -0.03829 -0.00629 -0.00891 0.69219 20 3PX 0.22544 0.04319 0.02152 -0.00932 0.19706 21 3PY 0.02440 0.19874 0.00492 0.00520 0.05720 22 3PZ 0.01865 0.01004 0.23639 -0.00554 0.02674 23 5 H 1S -0.16360 -0.09061 -0.09278 0.18545 -0.14507 24 2S -0.12557 -0.06649 -0.06853 0.06490 -0.11110 25 6 C 1S -0.07117 0.02862 0.01137 0.04775 0.01405 26 2S 0.07271 -0.02647 -0.01361 0.02534 0.02859 27 2PX -0.19756 0.08969 0.03829 -0.19284 -0.16647 28 2PY 0.08802 0.02417 -0.07614 0.04917 0.03400 29 2PZ 0.04616 -0.07844 0.07847 0.04430 0.01468 30 3S 0.18290 -0.09362 -0.02193 -0.09370 0.04859 31 3PX -0.10843 0.05516 0.00725 -0.03878 -0.07989 32 3PY 0.07399 -0.00773 -0.09727 0.00411 0.01432 33 3PZ 0.03260 -0.11313 0.06746 0.02075 -0.00286 34 7 H 1S -0.02079 0.02191 0.01024 -0.04851 -0.00767 35 2S -0.02847 0.02047 0.01655 -0.03852 -0.00487 36 8 C 1S 0.00123 0.00449 -0.00432 -0.00087 -0.00138 37 2S -0.00165 -0.00297 0.00699 0.00126 -0.00056 38 2PX -0.00208 0.00363 -0.00321 0.00145 0.00268 39 2PY -0.00246 0.00657 0.01698 0.04062 0.00378 40 2PZ -0.00198 0.00443 -0.01047 0.00500 0.00214 41 3S -0.00485 -0.04074 0.02615 -0.00903 -0.00655 42 3PX -0.00015 0.01888 -0.01249 0.00206 0.00847 43 3PY -0.00024 0.02412 0.01996 0.06846 0.00930 44 3PZ -0.00479 -0.01311 -0.00451 0.01120 -0.00137 45 9 H 1S -0.00344 -0.00269 0.01742 0.02645 0.00021 46 2S -0.00461 0.00157 0.02019 0.01554 -0.00145 47 10 H 1S -0.00123 -0.01432 0.01384 -0.01057 -0.00737 48 2S -0.00239 -0.01735 0.01037 -0.01281 -0.01032 49 11 C 1S 0.00230 0.00533 -0.00558 0.00964 0.00559 50 2S -0.00216 -0.00311 0.00415 -0.00516 -0.00308 51 2PX 0.00182 0.00282 -0.00078 0.00170 -0.00387 52 2PY 0.01275 0.04309 -0.05419 0.01677 0.02233 53 2PZ -0.00721 -0.02724 0.03337 -0.01662 -0.01878 54 3S -0.00163 -0.03146 0.02929 -0.01243 -0.01273 55 3PX 0.00503 -0.00026 0.00293 -0.00512 -0.00065 56 3PY 0.02087 0.06104 -0.08989 0.00321 0.02996 57 3PZ -0.00821 -0.04873 0.05983 -0.02700 -0.02440 58 12 H 1S -0.00171 -0.00115 0.00241 0.00143 -0.00046 59 2S -0.00120 -0.00087 0.00160 0.00440 0.00379 60 13 C 1S -0.00139 -0.00117 0.00191 0.00605 0.00563 61 2S 0.00223 0.00075 -0.00226 -0.00266 -0.00162 62 2PX -0.00169 -0.00230 0.00340 0.00084 -0.00474 63 2PY 0.00091 0.00811 -0.01083 0.00591 0.00816 64 2PZ -0.00414 -0.01110 0.01761 0.00184 -0.00317 65 3S -0.00135 0.01023 -0.00667 0.00034 -0.00379 66 3PX -0.00107 -0.00697 0.00520 -0.00160 -0.00145 67 3PY 0.00488 0.00501 -0.00971 0.00071 0.00883 68 3PZ 0.00059 -0.00799 0.01143 -0.00279 -0.00224 69 14 H 1S -0.00022 -0.00134 0.00300 0.00232 0.00264 70 2S -0.00416 -0.00554 0.00762 0.00538 0.00122 71 15 O 1S -0.00011 -0.00025 -0.00007 0.00410 0.00595 72 2S -0.00030 -0.00029 0.00036 -0.00131 -0.00185 73 2PX 0.00003 0.00025 0.00003 0.00093 0.00507 74 2PY -0.00461 -0.01600 0.02004 -0.00807 -0.01018 75 2PZ 0.00535 0.01589 -0.02125 0.00077 0.00266 76 3S 0.00047 0.00202 -0.00144 -0.00448 -0.00496 77 3PX -0.00052 -0.00029 0.00080 0.00047 0.00455 78 3PY -0.00699 -0.02251 0.02872 -0.01052 -0.01487 79 3PZ 0.00716 0.02313 -0.03078 0.00205 0.00476 80 16 C 1S 0.01269 -0.00520 0.00439 0.01721 0.02783 81 2S -0.01479 0.00709 -0.00634 -0.02502 -0.02910 82 2PX 0.03165 -0.00714 0.00444 0.07736 0.06857 83 2PY 0.02132 0.00810 -0.01227 0.03026 0.03585 84 2PZ 0.00812 -0.00725 0.00009 0.03318 0.04380 85 3S -0.09137 0.02855 -0.00337 -0.06542 -0.08826 86 3PX 0.05714 -0.01485 -0.00232 0.04386 0.05585 87 3PY 0.01263 0.00888 -0.00322 0.01082 0.01588 88 3PZ 0.00928 0.00742 -0.01461 0.02086 0.03721 89 17 H 1S -0.00807 0.01031 -0.01245 0.01072 0.01565 90 2S -0.00775 0.00901 -0.01035 0.01975 0.02147 91 18 O 1S -0.00956 0.00245 0.00038 -0.04374 -0.02565 92 2S 0.00691 -0.00251 -0.00041 0.02564 0.01712 93 2PX -0.02268 0.00864 -0.00081 -0.04371 -0.02679 94 2PY -0.00182 -0.00540 0.01091 -0.03162 -0.02556 95 2PZ 0.00840 0.00602 -0.00538 -0.01034 -0.01280 96 3S 0.04078 -0.01164 -0.00430 0.11034 0.08225 97 3PX -0.03073 0.01117 0.00004 -0.05360 -0.03819 98 3PY -0.00343 -0.00763 0.01458 -0.03756 -0.03169 99 3PZ 0.00982 0.00758 -0.00632 -0.01377 -0.01859 100 19 C 1S 0.00271 -0.00023 -0.00057 -0.00837 -0.00208 101 2S -0.00193 0.00046 0.00026 -0.00141 -0.00288 102 2PX 0.01253 -0.00442 -0.00104 0.02794 0.02185 103 2PY 0.00505 -0.00174 -0.00134 0.01484 0.01124 104 2PZ 0.00329 -0.00326 0.00206 0.00758 0.00548 105 3S -0.01527 -0.00093 0.00634 -0.00912 -0.01597 106 3PX 0.01671 -0.00676 -0.00075 0.02572 0.02106 107 3PY 0.00230 -0.00177 0.00055 0.00663 0.00540 108 3PZ 0.00204 0.00114 0.00013 0.00202 0.00101 109 20 H 1S 0.00294 -0.00011 -0.00045 0.00534 0.00324 110 2S 0.00446 0.00221 -0.00187 0.00461 0.00445 111 21 H 1S 0.00191 0.00046 -0.00224 0.01069 0.00677 112 2S 0.00426 0.00403 -0.00625 0.01392 0.01160 113 22 H 1S 0.00011 -0.00283 0.00247 0.00461 0.00244 114 2S 0.00106 -0.00322 0.00074 0.00680 0.00678 21 22 23 24 25 21 3PY 0.16818 22 3PZ -0.02548 0.25181 23 5 H 1S -0.07403 -0.08877 0.18635 24 2S -0.05491 -0.06655 0.12224 0.08882 25 6 C 1S 0.00767 0.00163 0.01158 0.02545 2.03727 26 2S -0.00269 -0.00140 -0.01173 -0.01817 0.10402 27 2PX 0.03622 0.00492 0.03198 0.04727 0.00112 28 2PY 0.03570 -0.08607 -0.00072 -0.00793 0.00268 29 2PZ -0.08843 0.07102 -0.00121 -0.00287 0.00110 30 3S -0.02800 0.01846 -0.05967 -0.06040 -0.40861 31 3PX 0.02598 -0.01386 0.03228 0.03019 0.00400 32 3PY 0.01650 -0.09929 0.01045 0.00399 -0.03085 33 3PZ -0.11804 0.06385 0.01420 0.01084 -0.01895 34 7 H 1S 0.02978 0.02410 -0.01792 -0.01348 -0.06418 35 2S 0.02126 0.02557 -0.01433 -0.00681 -0.00016 36 8 C 1S 0.00414 -0.01250 -0.00002 -0.00466 -0.00087 37 2S -0.00558 0.01030 -0.00034 0.00054 0.00034 38 2PX 0.00748 -0.00771 0.00146 0.00029 -0.00058 39 2PY 0.02942 0.01666 -0.00192 -0.00341 -0.00170 40 2PZ -0.00223 -0.00608 0.00386 0.00260 0.00111 41 3S -0.04092 0.05048 -0.00051 0.00770 -0.00055 42 3PX 0.01894 -0.02290 -0.00110 -0.00150 0.00087 43 3PY 0.04111 0.01359 -0.00092 -0.00677 0.00075 44 3PZ -0.01751 0.00644 0.00834 0.00630 0.00553 45 9 H 1S 0.00557 0.02592 -0.00041 -0.00078 -0.00070 46 2S 0.00856 0.02766 -0.00405 -0.00359 -0.00049 47 10 H 1S -0.01725 0.01856 -0.00101 0.00097 0.00104 48 2S -0.01744 0.01416 0.00156 0.00254 0.00170 49 11 C 1S 0.00287 -0.01055 -0.00023 -0.00104 -0.00060 50 2S -0.00278 0.00546 0.00016 0.00047 0.00069 51 2PX 0.00324 -0.00101 -0.00026 -0.00104 0.00120 52 2PY 0.05745 -0.08281 0.00059 0.00081 -0.00207 53 2PZ -0.03593 0.05210 -0.00075 -0.00111 0.00085 54 3S -0.02299 0.04508 -0.00020 -0.00170 -0.00566 55 3PX -0.00236 0.00287 -0.00330 -0.00149 -0.00866 56 3PY 0.07885 -0.13138 0.00097 0.00304 -0.01781 57 3PZ -0.05826 0.09065 -0.00451 -0.00360 -0.00584 58 12 H 1S -0.00002 0.00284 0.00071 0.00067 -0.00015 59 2S -0.00092 0.00149 0.00021 0.00072 0.00257 60 13 C 1S -0.00043 0.00197 0.00066 0.00156 0.00029 61 2S 0.00049 -0.00314 -0.00077 -0.00114 -0.00195 62 2PX -0.00398 0.00417 0.00051 -0.00071 0.00060 63 2PY 0.00740 -0.01317 0.00074 0.00166 0.00040 64 2PZ -0.01454 0.02358 -0.00068 -0.00137 0.00137 65 3S 0.00590 -0.01035 0.00031 -0.00105 0.01210 66 3PX -0.00506 0.00875 0.00034 0.00038 -0.00214 67 3PY 0.00626 -0.00954 -0.00174 0.00001 -0.00307 68 3PZ -0.00797 0.01401 -0.00212 -0.00230 -0.00635 69 14 H 1S -0.00381 0.00463 -0.00067 -0.00041 0.00004 70 2S -0.00946 0.01081 0.00167 0.00161 0.00208 71 15 O 1S 0.00190 0.00094 0.00044 0.00138 0.00038 72 2S -0.00061 0.00043 0.00007 -0.00017 0.00013 73 2PX 0.00151 0.00044 -0.00009 0.00127 0.00000 74 2PY -0.01813 0.03369 -0.00024 0.00052 0.00208 75 2PZ 0.02349 -0.03342 0.00035 -0.00075 -0.00201 76 3S 0.00058 -0.00356 -0.00033 -0.00096 -0.00224 77 3PX 0.00078 0.00173 0.00003 0.00142 0.00080 78 3PY -0.02604 0.04665 0.00003 0.00071 0.00314 79 3PZ 0.03302 -0.04765 0.00071 -0.00059 -0.00116 80 16 C 1S -0.00474 0.00574 -0.00866 -0.00370 0.02076 81 2S -0.00176 -0.01476 0.00918 0.00588 -0.03438 82 2PX -0.00706 0.01061 -0.02038 -0.02442 0.06177 83 2PY 0.01983 0.00819 -0.01301 -0.01131 0.03689 84 2PZ -0.00109 -0.00447 -0.00494 0.00060 0.02544 85 3S 0.00512 -0.01692 0.03348 0.03044 0.04427 86 3PX -0.00463 0.00492 -0.02230 -0.02563 -0.02419 87 3PY 0.01514 0.01533 -0.01293 -0.01384 0.00230 88 3PZ 0.00944 -0.02585 -0.00654 -0.00374 0.00165 89 17 H 1S 0.01279 -0.01187 0.00027 0.00259 0.00953 90 2S 0.01490 -0.00828 0.00030 0.00409 0.01885 91 18 O 1S 0.01009 0.00304 0.00259 0.00250 -0.00499 92 2S -0.00431 -0.00052 -0.00158 -0.00112 0.00443 93 2PX 0.01591 0.00218 0.00621 0.01365 -0.01171 94 2PY -0.01516 0.00144 0.00007 -0.00513 -0.00739 95 2PZ 0.00516 -0.00675 -0.00327 -0.00925 -0.00347 96 3S -0.01749 -0.00478 -0.01151 -0.00855 0.02449 97 3PX 0.01778 0.00253 0.00952 0.01674 -0.01889 98 3PY -0.02063 0.00066 0.00149 -0.00457 -0.01034 99 3PZ 0.00612 -0.00693 -0.00329 -0.01057 -0.00558 100 19 C 1S -0.00584 -0.00469 -0.00158 -0.00324 0.00165 101 2S 0.00083 0.00037 0.00097 0.00121 -0.00480 102 2PX -0.00446 0.00032 -0.00407 -0.00610 0.01046 103 2PY 0.00035 0.00020 -0.00108 -0.00042 0.00302 104 2PZ -0.00177 0.00500 -0.00069 -0.00016 0.00199 105 3S 0.00183 0.01143 0.00525 0.00713 -0.00146 106 3PX -0.00642 0.00109 -0.00481 -0.00698 0.00190 107 3PY -0.00071 0.00031 -0.00049 0.00033 0.00250 108 3PZ 0.00317 0.00267 -0.00097 -0.00058 0.00278 109 20 H 1S -0.00115 -0.00133 -0.00127 -0.00297 0.00160 110 2S 0.00075 -0.00420 -0.00243 -0.00426 0.00468 111 21 H 1S 0.00299 -0.00053 -0.00007 0.00068 0.00005 112 2S 0.00641 -0.00610 -0.00097 -0.00029 0.00186 113 22 H 1S -0.00196 0.00418 0.00047 0.00110 -0.00047 114 2S -0.00353 -0.00002 0.00047 0.00143 0.00093 26 27 28 29 30 26 2S 0.11855 27 2PX 0.00008 0.31877 28 2PY 0.00644 -0.00856 0.27882 29 2PZ 0.00404 0.00449 0.02628 0.26657 30 3S 0.22162 0.00483 -0.04418 -0.03662 0.69971 31 3PX -0.00720 0.13513 -0.02217 -0.00778 -0.02138 32 3PY -0.00043 -0.01074 0.26614 -0.01384 -0.01419 33 3PZ 0.00171 0.00511 -0.01376 0.28324 -0.01251 34 7 H 1S 0.05878 0.01640 -0.15369 -0.13220 0.19618 35 2S 0.01596 0.00193 -0.11264 -0.09551 0.06250 36 8 C 1S 0.00036 -0.00052 0.00752 -0.00669 0.00829 37 2S -0.00104 -0.00045 -0.00509 0.00379 -0.00202 38 2PX 0.00021 -0.00068 0.00563 -0.00742 0.00429 39 2PY 0.00274 0.00051 0.03335 -0.03469 0.00399 40 2PZ -0.00105 0.00074 -0.02115 0.02099 -0.01112 41 3S -0.00139 0.00581 -0.04356 0.04804 0.00006 42 3PX 0.00108 0.00335 0.00916 -0.01249 0.00135 43 3PY 0.00273 -0.00928 0.04359 -0.04832 -0.00186 44 3PZ -0.00127 -0.00242 -0.03521 0.03819 -0.01182 45 9 H 1S 0.00011 -0.00064 0.00713 -0.00857 -0.00390 46 2S -0.00112 0.00307 0.01431 -0.01876 -0.00306 47 10 H 1S -0.00107 0.00004 -0.00081 0.00042 0.00277 48 2S -0.00092 0.00056 0.00613 -0.00827 0.00455 49 11 C 1S 0.00192 0.00052 0.00476 -0.00295 -0.00914 50 2S -0.00047 0.00168 -0.00505 0.00608 -0.00082 51 2PX -0.00018 0.00012 -0.00369 0.00445 -0.00320 52 2PY 0.00699 0.00417 0.01178 -0.00258 0.00472 53 2PZ -0.00204 0.00041 0.00120 -0.00607 0.00779 54 3S -0.00487 -0.01738 -0.01526 0.00731 0.00668 55 3PX 0.00112 0.00328 -0.01438 0.01962 0.00488 56 3PY 0.01386 0.01610 0.01653 0.00914 0.01213 57 3PZ -0.00429 -0.00668 -0.00151 -0.00939 0.00961 58 12 H 1S -0.00148 -0.00023 -0.01078 0.01081 -0.00561 59 2S -0.00242 -0.00439 -0.01631 0.01150 -0.01275 60 13 C 1S -0.00110 -0.00070 -0.00031 -0.00106 -0.00272 61 2S 0.00067 -0.00007 -0.00070 0.00291 0.00712 62 2PX -0.00137 -0.00075 0.00069 -0.00252 0.00212 63 2PY 0.00022 0.00016 0.00327 -0.00199 -0.01026 64 2PZ -0.00205 -0.00202 -0.00245 -0.00068 0.00095 65 3S 0.00028 0.00476 0.00626 -0.00565 0.00030 66 3PX 0.00027 -0.00183 -0.00155 0.00019 -0.00065 67 3PY -0.00063 -0.00572 -0.00141 -0.00084 -0.00964 68 3PZ 0.00025 -0.00098 -0.00568 0.00617 0.00784 69 14 H 1S -0.00013 -0.00034 -0.00094 0.00202 -0.00053 70 2S -0.00110 0.00023 -0.00204 0.00167 -0.00382 71 15 O 1S 0.00105 -0.00023 -0.00011 -0.00021 -0.01271 72 2S -0.00014 0.00041 0.00013 0.00013 0.00319 73 2PX 0.00012 -0.00028 -0.00182 0.00137 -0.00542 74 2PY -0.00319 -0.00427 -0.00325 -0.00483 -0.01151 75 2PZ 0.00254 0.00266 0.00157 0.00390 0.00519 76 3S -0.00102 0.00100 -0.00045 0.00146 0.01532 77 3PX 0.00019 0.00011 -0.00219 0.00154 -0.00613 78 3PY -0.00409 -0.00435 -0.00405 -0.00543 -0.01318 79 3PZ 0.00338 0.00372 0.00331 0.00394 0.00541 80 16 C 1S -0.03116 -0.07013 -0.03846 -0.02271 0.01428 81 2S 0.02928 0.07950 0.04581 0.02666 0.05848 82 2PX -0.06575 -0.16443 -0.10276 -0.06420 -0.11628 83 2PY -0.03879 -0.10888 0.03320 -0.11300 -0.09883 84 2PZ -0.02436 -0.07458 -0.09462 0.05813 -0.09933 85 3S 0.02803 0.18417 0.08655 0.03958 -0.02481 86 3PX -0.01763 -0.11562 -0.04879 -0.02799 0.01369 87 3PY -0.01930 -0.06332 0.03546 -0.11455 -0.02517 88 3PZ -0.00944 -0.04441 -0.09099 0.04521 -0.03811 89 17 H 1S -0.01215 -0.02886 -0.02039 -0.01733 -0.07208 90 2S -0.01788 -0.04642 -0.03606 -0.03367 -0.08530 91 18 O 1S 0.00472 0.01687 -0.00113 -0.00309 0.03940 92 2S -0.00330 -0.01442 -0.00020 0.00182 -0.04175 93 2PX 0.01238 0.03362 0.00845 -0.00101 0.04401 94 2PY 0.00320 0.01528 -0.02958 0.03475 0.10633 95 2PZ 0.00045 0.00475 0.02722 -0.02906 0.08381 96 3S -0.02241 -0.08523 -0.00320 0.00803 -0.17439 97 3PX 0.01962 0.05266 0.01275 -0.00027 0.06567 98 3PY 0.00746 0.02674 -0.04168 0.05820 0.13142 99 3PZ 0.00250 0.01166 0.04650 -0.04133 0.10398 100 19 C 1S -0.00503 -0.00711 -0.00273 -0.00127 0.02319 101 2S 0.00345 0.00774 0.00249 0.00165 0.00850 102 2PX -0.00918 -0.02814 -0.00686 -0.00345 -0.05249 103 2PY -0.00196 -0.00942 0.00118 -0.00110 -0.03367 104 2PZ -0.00136 -0.00675 -0.00047 0.00156 -0.02506 105 3S 0.00815 0.03112 0.01045 -0.00086 -0.00291 106 3PX -0.00648 -0.02990 -0.00352 -0.00176 -0.03311 107 3PY 0.00006 -0.00331 -0.00736 0.00930 -0.01598 108 3PZ -0.00013 -0.00213 0.00975 -0.00947 -0.00751 109 20 H 1S -0.00177 -0.00474 -0.00281 -0.00191 0.00214 110 2S -0.00330 -0.00818 -0.00445 -0.00346 0.00537 111 21 H 1S 0.00051 -0.00196 0.00669 -0.00527 -0.02269 112 2S -0.00139 -0.00669 0.01225 -0.01188 -0.02544 113 22 H 1S 0.00076 -0.00027 -0.00444 0.00719 -0.01699 114 2S -0.00063 -0.00456 -0.01636 0.01894 -0.02562 31 32 33 34 35 31 3PX 0.06915 32 3PY -0.02652 0.27741 33 3PZ -0.00694 -0.04519 0.32338 34 7 H 1S 0.01516 -0.13338 -0.12205 0.18151 35 2S 0.00647 -0.09884 -0.09002 0.11422 0.08288 36 8 C 1S 0.00187 0.01337 -0.00805 -0.00006 0.00013 37 2S -0.00064 -0.00535 0.00514 0.00048 0.00100 38 2PX 0.00036 0.01122 -0.00810 0.00076 0.00135 39 2PY -0.00171 0.04135 -0.05783 0.00157 0.00049 40 2PZ 0.00265 -0.03187 0.03232 0.00005 -0.00055 41 3S 0.00315 -0.05518 0.06258 -0.00074 -0.00082 42 3PX 0.00810 0.00967 -0.01589 0.00155 -0.00035 43 3PY -0.00278 0.05113 -0.07661 0.00252 0.00139 44 3PZ 0.00131 -0.04846 0.05419 -0.00173 -0.00189 45 9 H 1S -0.00237 0.00619 -0.01715 0.00104 0.00089 46 2S -0.00246 0.01597 -0.03006 0.00190 0.00229 47 10 H 1S -0.00285 0.00227 -0.00040 -0.00024 0.00078 48 2S -0.00315 0.01230 -0.01113 -0.00001 0.00087 49 11 C 1S 0.01101 -0.00754 -0.01134 -0.00096 -0.00542 50 2S -0.00412 -0.00428 0.00949 -0.00040 0.00071 51 2PX -0.00468 -0.00489 0.00636 -0.00040 -0.00020 52 2PY 0.01369 0.01267 -0.00710 -0.00221 -0.00752 53 2PZ -0.00984 0.00815 -0.00423 0.00241 0.00488 54 3S -0.03634 0.00471 0.01945 0.00220 0.00953 55 3PX 0.00001 -0.01901 0.02719 -0.00057 -0.00164 56 3PY 0.02190 0.01009 0.00761 -0.00505 -0.01287 57 3PZ -0.02238 0.01019 -0.00707 0.00536 0.01110 58 12 H 1S -0.00363 -0.01366 0.01511 -0.00057 0.00045 59 2S -0.00160 -0.02294 0.01672 0.00133 0.00286 60 13 C 1S 0.00351 -0.00228 -0.00120 0.00038 0.00001 61 2S -0.00019 0.00181 0.00505 -0.00059 -0.00044 62 2PX 0.00216 0.00116 -0.00279 0.00022 0.00140 63 2PY 0.00578 -0.00298 -0.00871 -0.00087 -0.00165 64 2PZ 0.00106 -0.00418 -0.00019 0.00035 0.00079 65 3S 0.00554 0.00721 -0.00899 -0.00172 -0.00289 66 3PX -0.00468 -0.00133 0.00047 0.00147 0.00228 67 3PY -0.00235 -0.00446 -0.00445 0.00080 0.00131 68 3PZ -0.00221 -0.00560 0.01027 0.00064 0.00058 69 14 H 1S 0.00340 -0.00405 0.00071 -0.00078 -0.00131 70 2S 0.00548 -0.00679 0.00006 -0.00067 -0.00112 71 15 O 1S -0.00272 -0.00472 -0.00333 0.00019 -0.00086 72 2S 0.00012 0.00176 0.00124 -0.00003 0.00036 73 2PX -0.00181 -0.00355 0.00155 0.00037 -0.00037 74 2PY -0.01536 -0.00014 -0.00955 0.00321 0.00640 75 2PZ -0.00071 0.00358 0.00910 -0.00173 -0.00310 76 3S 0.00291 0.00597 0.00692 -0.00030 0.00057 77 3PX -0.00224 -0.00438 0.00160 0.00055 -0.00033 78 3PY -0.01894 0.00053 -0.01063 0.00366 0.00798 79 3PZ 0.00035 0.00573 0.00992 -0.00249 -0.00434 80 16 C 1S 0.00060 -0.00027 0.01229 0.00875 0.02609 81 2S 0.03654 0.02944 0.00787 -0.01342 -0.02504 82 2PX -0.04598 -0.09250 -0.05807 0.02763 0.02838 83 2PY -0.05342 0.03683 -0.14051 0.01376 0.03514 84 2PZ -0.02084 -0.11892 0.04830 0.01148 0.02707 85 3S 0.07021 0.04267 -0.01549 -0.03719 -0.03810 86 3PX -0.04231 -0.03595 -0.01819 0.02263 0.01418 87 3PY -0.03124 0.04156 -0.14005 0.02547 0.02723 88 3PZ -0.00090 -0.11064 0.03838 0.02199 0.01774 89 17 H 1S -0.00820 -0.04248 -0.04729 0.01694 0.02540 90 2S -0.01565 -0.04741 -0.04948 0.02626 0.03942 91 18 O 1S -0.02680 0.02187 0.01697 0.00925 0.00930 92 2S 0.00360 -0.01076 -0.00552 -0.00577 0.00012 93 2PX 0.00717 0.01459 -0.00056 0.01657 0.01819 94 2PY 0.01415 -0.03291 0.07694 0.00298 -0.02195 95 2PZ 0.00654 0.05832 -0.04981 -0.00292 -0.02940 96 3S 0.00919 -0.04469 -0.02159 -0.02797 -0.00099 97 3PX 0.01372 0.02063 0.00087 0.02053 0.01944 98 3PY 0.02230 -0.04762 0.11175 0.00113 -0.02917 99 3PZ 0.00947 0.08510 -0.06647 -0.00657 -0.03740 100 19 C 1S 0.00416 0.01345 0.01063 -0.00043 0.00708 101 2S 0.00378 -0.00095 -0.00096 0.00077 -0.00421 102 2PX -0.01354 -0.01348 -0.00758 -0.00659 -0.00094 103 2PY -0.00550 -0.00231 -0.00866 -0.00351 0.00205 104 2PZ -0.00834 -0.00591 0.00278 -0.00266 0.00283 105 3S 0.00319 0.00035 -0.01169 0.00102 -0.00902 106 3PX -0.01202 -0.00902 -0.00642 -0.00592 -0.00326 107 3PY -0.00193 -0.01135 0.00853 -0.00138 0.00088 108 3PZ -0.00530 0.01037 -0.01151 -0.00131 0.00055 109 20 H 1S -0.00039 -0.00434 -0.00342 -0.00059 -0.00637 110 2S -0.00024 -0.00289 -0.00256 -0.00015 -0.00488 111 21 H 1S -0.00204 0.00331 -0.01602 -0.00193 -0.00054 112 2S -0.00078 0.01214 -0.02329 -0.00329 0.00122 113 22 H 1S -0.00403 -0.01360 0.00990 -0.00111 0.00043 114 2S -0.00301 -0.02869 0.02750 -0.00131 0.00420 36 37 38 39 40 36 8 C 1S 2.04154 37 2S 0.11300 0.10942 38 2PX -0.00694 0.01656 0.31524 39 2PY -0.00933 0.00906 -0.02159 0.23275 40 2PZ 0.01045 -0.01402 0.01891 0.05685 0.24973 41 3S -0.43510 0.23845 -0.04746 0.02130 -0.00543 42 3PX -0.00670 -0.00025 0.20511 0.00662 0.01989 43 3PY 0.01079 0.00105 -0.00300 0.21969 0.03084 44 3PZ -0.01401 -0.00263 0.00776 0.03192 0.23640 45 9 H 1S -0.05673 0.05294 -0.07101 0.15925 0.11123 46 2S 0.01690 0.01063 -0.06211 0.13312 0.09165 47 10 H 1S -0.05921 0.05776 -0.12197 -0.05952 -0.16044 48 2S 0.01358 0.01527 -0.10337 -0.04446 -0.12422 49 11 C 1S 0.01900 -0.03066 -0.07194 0.01349 0.00040 50 2S -0.02907 0.02542 0.07253 -0.01247 -0.00162 51 2PX 0.07334 -0.07525 -0.23602 0.03135 0.02134 52 2PY 0.00431 0.00254 0.04192 0.08668 -0.05684 53 2PZ -0.01378 0.01389 0.00242 -0.04914 0.05299 54 3S 0.03413 0.03346 0.17779 -0.05049 0.00659 55 3PX -0.01333 -0.02530 -0.15656 0.01504 0.01919 56 3PY 0.00750 0.00026 0.06568 0.07412 -0.08767 57 3PZ -0.01382 0.01976 0.00873 -0.08636 0.02923 58 12 H 1S 0.00906 -0.01259 -0.02724 0.00734 0.01042 59 2S 0.01691 -0.01642 -0.03485 0.00658 0.01589 60 13 C 1S -0.00689 0.00039 0.01043 0.00201 0.00457 61 2S 0.00198 -0.00308 -0.01010 -0.00280 -0.00538 62 2PX -0.01064 0.01225 0.02859 0.00563 0.01247 63 2PY -0.00224 0.00101 0.02788 0.00291 -0.00795 64 2PZ -0.00655 0.00437 0.01568 -0.01842 0.00803 65 3S 0.03728 -0.03154 -0.09616 -0.00640 -0.02606 66 3PX -0.01623 0.01208 0.04043 -0.00437 0.00803 67 3PY -0.00518 0.00274 0.02291 -0.00214 -0.00376 68 3PZ -0.00710 0.00441 0.01041 -0.01114 0.00216 69 14 H 1S 0.00370 -0.00664 -0.00693 -0.01132 -0.00478 70 2S 0.00074 -0.00494 -0.00215 -0.01224 0.00291 71 15 O 1S 0.00115 -0.00321 -0.00772 -0.00185 -0.00241 72 2S -0.00256 0.00174 0.00518 0.00038 0.00125 73 2PX 0.00813 -0.01053 -0.02570 -0.00413 -0.00553 74 2PY 0.00057 0.00148 -0.02439 -0.01648 0.02025 75 2PZ 0.00740 -0.00183 -0.00606 0.02898 -0.01274 76 3S -0.00196 0.00737 0.02095 0.00766 0.00540 77 3PX 0.00835 -0.01318 -0.03456 -0.00668 -0.00697 78 3PY 0.00079 0.00136 -0.03673 -0.02300 0.02777 79 3PZ 0.00986 -0.00333 -0.00936 0.04108 -0.01847 80 16 C 1S -0.00015 0.00355 -0.00016 -0.00618 0.00336 81 2S 0.00263 -0.00100 0.00226 0.00672 -0.00425 82 2PX -0.00192 0.00123 0.00136 -0.00500 0.00203 83 2PY 0.00222 0.00009 -0.00300 0.02007 -0.01030 84 2PZ -0.00006 -0.00046 0.00494 -0.00833 0.00266 85 3S -0.00471 -0.00381 -0.00813 0.01825 -0.00692 86 3PX 0.00679 0.00071 0.00713 -0.00422 -0.00024 87 3PY 0.00020 -0.00089 -0.00833 0.02479 -0.01310 88 3PZ 0.00276 -0.00230 0.00815 -0.00770 0.00282 89 17 H 1S 0.00315 -0.00147 0.00286 0.01064 -0.00826 90 2S -0.00086 0.00023 0.00478 0.01334 -0.01005 91 18 O 1S 0.00045 0.00094 -0.00101 0.00113 0.00022 92 2S -0.00002 -0.00009 0.00105 -0.00090 -0.00011 93 2PX 0.00084 -0.00054 -0.00217 0.00266 -0.00059 94 2PY -0.00194 -0.00084 0.00590 -0.00783 0.00184 95 2PZ 0.00078 0.00086 -0.00276 0.00418 -0.00091 96 3S -0.00252 -0.00075 0.00225 -0.00291 -0.00028 97 3PX 0.00109 -0.00051 -0.00227 0.00258 -0.00067 98 3PY -0.00219 -0.00087 0.00798 -0.01283 0.00414 99 3PZ -0.00015 0.00114 -0.00464 0.00606 -0.00149 100 19 C 1S 0.00035 0.00046 0.00034 0.00061 -0.00051 101 2S 0.00027 -0.00014 0.00037 -0.00050 0.00010 102 2PX 0.00002 0.00020 0.00018 0.00002 -0.00027 103 2PY -0.00048 0.00092 0.00064 -0.00092 0.00133 104 2PZ -0.00012 -0.00005 -0.00049 -0.00104 0.00070 105 3S -0.00314 0.00197 -0.00362 -0.00253 0.00503 106 3PX 0.00010 0.00025 0.00031 -0.00150 0.00041 107 3PY -0.00173 0.00157 0.00132 -0.00342 0.00323 108 3PZ 0.00022 -0.00006 -0.00044 0.00336 -0.00281 109 20 H 1S 0.00014 -0.00019 0.00026 0.00042 -0.00069 110 2S 0.00021 -0.00025 0.00127 0.00223 -0.00231 111 21 H 1S -0.00047 0.00048 0.00021 0.00085 -0.00008 112 2S 0.00321 -0.00199 0.00141 0.00554 -0.00596 113 22 H 1S -0.00011 -0.00030 0.00019 -0.00205 0.00093 114 2S -0.00022 -0.00077 0.00138 -0.00468 0.00249 41 42 43 44 45 41 3S 0.87159 42 3PX -0.03258 0.16129 43 3PY -0.02220 0.02330 0.21952 44 3PZ 0.05486 0.01410 0.00592 0.23990 45 9 H 1S 0.19411 -0.03639 0.13316 0.10776 0.18307 46 2S 0.05124 -0.02829 0.11753 0.08502 0.13194 47 10 H 1S 0.18759 -0.09687 -0.05832 -0.13720 -0.02580 48 2S 0.04710 -0.07790 -0.03939 -0.11156 -0.03725 49 11 C 1S 0.04714 0.01590 0.01241 0.00415 0.00688 50 2S 0.02197 0.02170 -0.01024 -0.00029 -0.00933 51 2PX -0.20322 -0.17737 0.02009 0.00882 0.02926 52 2PY -0.06430 0.02703 0.08226 -0.09676 -0.00551 53 2PZ 0.02430 -0.04246 -0.07216 0.02952 -0.00811 54 3S -0.16568 -0.01637 -0.04227 -0.00642 -0.05550 55 3PX -0.02829 -0.11150 0.00445 0.02289 0.03930 56 3PY -0.09243 0.04413 0.07497 -0.12957 -0.03604 57 3PZ 0.02120 -0.06018 -0.10639 0.01270 -0.03191 58 12 H 1S -0.04345 -0.02031 0.01794 0.03169 0.01690 59 2S -0.03244 -0.01315 0.01289 0.03271 0.01486 60 13 C 1S 0.02363 0.02284 0.00888 0.02049 0.00594 61 2S -0.02094 -0.01972 -0.01085 -0.01883 -0.00770 62 2PX 0.08952 0.03913 0.00738 0.01664 0.01737 63 2PY 0.04189 0.05726 0.00919 0.00949 0.00104 64 2PZ 0.06137 0.04328 -0.00896 0.03139 0.00562 65 3S -0.08346 -0.06523 -0.01734 -0.04452 -0.01816 66 3PX 0.02125 0.01597 -0.00170 0.01040 0.00012 67 3PY 0.00442 0.02040 -0.00210 0.00185 -0.00387 68 3PZ 0.01285 0.00875 -0.00645 0.01122 0.00097 69 14 H 1S 0.01260 0.02236 -0.00768 0.00957 -0.00382 70 2S 0.04582 0.04345 -0.00245 0.03070 0.00417 71 15 O 1S -0.02415 -0.00633 0.00716 0.00907 -0.00247 72 2S 0.00810 0.00364 -0.00247 -0.00197 0.00079 73 2PX -0.05939 -0.02179 0.00005 0.00303 -0.00721 74 2PY -0.04219 -0.06567 -0.03180 0.00872 0.00183 75 2PZ -0.08062 -0.03648 0.02733 -0.03464 0.00101 76 3S 0.03456 0.02139 -0.00296 -0.00635 0.00623 77 3PX -0.06780 -0.02949 -0.00255 0.00213 -0.00878 78 3PY -0.05026 -0.08716 -0.04234 0.01324 0.00304 79 3PZ -0.10337 -0.04582 0.03865 -0.04794 0.00123 80 16 C 1S -0.00676 -0.00346 0.00584 0.00104 -0.00148 81 2S -0.00338 0.00365 0.00401 -0.00571 0.00067 82 2PX 0.00638 0.00252 -0.00030 0.00701 -0.00206 83 2PY -0.01842 -0.00668 0.02798 -0.01751 0.01398 84 2PZ 0.00005 0.00652 -0.01093 0.00700 -0.01039 85 3S -0.00109 -0.00322 0.00746 -0.00785 0.00965 86 3PX -0.00566 0.00427 0.00015 0.00206 -0.00462 87 3PY -0.00349 -0.00337 0.03027 -0.01853 0.01721 88 3PZ -0.00293 0.01408 -0.01019 0.00692 -0.01325 89 17 H 1S -0.01314 0.00367 0.01060 -0.01151 0.00019 90 2S -0.00978 0.00610 0.01668 -0.01420 0.00185 91 18 O 1S -0.01266 -0.00670 -0.00173 -0.00239 0.00143 92 2S 0.00452 0.00274 -0.00045 -0.00001 -0.00079 93 2PX -0.00497 -0.00173 0.00385 -0.00283 0.00213 94 2PY 0.02841 0.01575 -0.01498 0.00311 -0.00947 95 2PZ -0.01488 -0.00785 0.01073 0.00433 0.00617 96 3S 0.01950 0.01067 -0.00003 0.00047 -0.00300 97 3PX -0.00720 -0.00308 0.00361 -0.00326 0.00222 98 3PY 0.03496 0.01959 -0.02208 0.00677 -0.01361 99 3PZ -0.01688 -0.01084 0.01421 0.00384 0.00900 100 19 C 1S -0.00508 -0.00199 0.00010 -0.00011 0.00021 101 2S 0.00171 0.00134 -0.00035 0.00023 -0.00042 102 2PX -0.00261 -0.00102 0.00009 0.00024 -0.00012 103 2PY -0.00079 -0.00345 -0.00141 -0.00083 0.00030 104 2PZ 0.00185 -0.00008 -0.00156 0.00079 -0.00023 105 3S 0.00255 -0.01301 -0.00570 -0.00042 0.00208 106 3PX -0.00269 -0.00235 -0.00172 0.00057 -0.00085 107 3PY 0.00100 -0.00602 -0.00618 -0.00083 -0.00184 108 3PZ -0.00297 -0.00024 0.00481 -0.00328 0.00145 109 20 H 1S -0.00046 0.00122 0.00089 0.00035 -0.00026 110 2S -0.00163 0.00285 0.00323 -0.00136 -0.00039 111 21 H 1S -0.00075 -0.00146 0.00185 -0.00126 0.00131 112 2S -0.00124 0.01286 0.01159 -0.00061 0.00226 113 22 H 1S 0.00439 0.00204 -0.00314 0.00113 -0.00152 114 2S 0.00680 0.00477 -0.00714 0.00304 -0.00408 46 47 48 49 50 46 2S 0.11130 47 10 H 1S -0.04388 0.18589 48 2S -0.03364 0.12715 0.10002 49 11 C 1S 0.01239 0.00931 0.02226 2.04048 50 2S -0.01584 -0.01012 -0.01882 0.11405 0.10768 51 2PX 0.05215 0.02749 0.04959 -0.00258 -0.00467 52 2PY -0.02019 -0.00064 -0.00337 -0.00428 0.00913 53 2PZ -0.02001 0.00972 0.01028 0.00432 -0.00410 54 3S -0.04520 -0.04929 -0.05093 -0.44994 0.23498 55 3PX 0.03969 0.03173 0.02976 0.00557 -0.00099 56 3PY -0.04830 0.00179 -0.00476 -0.01801 0.01022 57 3PZ -0.03718 0.03232 0.02805 -0.03885 0.00489 58 12 H 1S 0.02898 -0.01649 -0.01258 -0.06300 0.05813 59 2S 0.02468 -0.01543 -0.00858 0.00083 0.02006 60 13 C 1S 0.00551 -0.00848 -0.00236 0.01642 -0.02411 61 2S -0.00755 0.00837 0.00475 -0.02947 0.02398 62 2PX 0.01085 -0.01765 -0.03062 0.03431 -0.03300 63 2PY 0.00627 -0.01431 -0.01321 0.04287 -0.03902 64 2PZ 0.01375 -0.00680 -0.00369 0.04319 -0.04136 65 3S -0.00500 0.04011 0.04499 0.05764 0.01195 66 3PX -0.00475 -0.01268 -0.01634 -0.02868 0.00251 67 3PY -0.00136 -0.01021 -0.01185 -0.01230 -0.00868 68 3PZ 0.00612 -0.00241 -0.00259 -0.01399 -0.00777 69 14 H 1S 0.00574 0.00214 0.00768 0.01476 -0.01235 70 2S 0.01332 -0.00432 0.00366 0.03097 -0.02373 71 15 O 1S -0.00059 0.00331 0.00763 -0.00190 0.00365 72 2S 0.00049 -0.00180 -0.00314 0.00167 -0.00287 73 2PX -0.00017 0.00965 0.02425 -0.00956 0.00702 74 2PY 0.00253 0.00592 0.00366 -0.01875 0.00495 75 2PZ 0.00054 -0.00042 -0.00189 -0.01962 0.00827 76 3S 0.00421 -0.00935 -0.01232 0.00926 -0.01339 77 3PX -0.00037 0.01320 0.02861 -0.00912 0.00830 78 3PY 0.00329 0.01020 0.00768 -0.02341 0.00994 79 3PZ -0.00087 0.00024 -0.00181 -0.02436 0.01446 80 16 C 1S -0.00411 0.00056 -0.00092 -0.00500 -0.00920 81 2S 0.00188 -0.00060 0.00029 -0.00661 0.00070 82 2PX -0.00502 -0.00033 -0.00157 0.00114 0.00003 83 2PY 0.02186 0.00645 0.01090 -0.00592 -0.00020 84 2PZ -0.01667 -0.00694 -0.01253 0.00400 -0.00105 85 3S 0.01465 0.00338 0.00532 0.03208 0.00174 86 3PX -0.00566 -0.00289 -0.00315 -0.01281 0.00160 87 3PY 0.02500 0.01001 0.01505 0.02892 -0.00973 88 3PZ -0.01953 -0.01082 -0.01538 0.00643 -0.00161 89 17 H 1S 0.00135 -0.00071 -0.00101 -0.00136 -0.00031 90 2S 0.00188 -0.00040 -0.00133 -0.00197 -0.00255 91 18 O 1S 0.00274 -0.00011 -0.00086 -0.00042 -0.00032 92 2S -0.00125 -0.00011 -0.00015 0.00026 0.00044 93 2PX 0.00401 0.00028 0.00136 -0.00111 -0.00144 94 2PY -0.01512 -0.00358 -0.00791 0.00723 0.00118 95 2PZ 0.00979 0.00307 0.00928 -0.00553 -0.00054 96 3S -0.00602 -0.00010 -0.00053 0.00465 -0.00127 97 3PX 0.00467 0.00051 0.00185 -0.00237 0.00000 98 3PY -0.02158 -0.00564 -0.01144 0.00183 0.00283 99 3PZ 0.01405 0.00511 0.01310 -0.00387 -0.00117 100 19 C 1S 0.00016 -0.00004 -0.00058 0.00046 0.00088 101 2S -0.00035 -0.00009 0.00034 0.00077 -0.00043 102 2PX -0.00051 -0.00004 -0.00065 -0.00033 0.00066 103 2PY 0.00032 0.00004 -0.00078 -0.00088 -0.00104 104 2PZ -0.00061 -0.00009 -0.00071 0.00035 0.00027 105 3S 0.00104 0.00221 0.00037 -0.00552 0.00070 106 3PX -0.00133 0.00021 -0.00022 0.00026 0.00091 107 3PY -0.00394 -0.00067 -0.00373 -0.00278 0.00101 108 3PZ 0.00242 0.00149 0.00245 -0.00147 -0.00014 109 20 H 1S -0.00038 0.00002 0.00044 0.00029 0.00036 110 2S -0.00059 -0.00019 0.00014 -0.00025 0.00051 111 21 H 1S 0.00208 0.00054 0.00092 -0.00062 -0.00113 112 2S 0.00628 -0.00003 0.00488 0.00428 -0.00444 113 22 H 1S -0.00245 -0.00069 -0.00160 0.00085 0.00035 114 2S -0.00636 -0.00285 -0.00521 0.00339 0.00086 51 52 53 54 55 51 2PX 0.30433 52 2PY -0.00092 0.25943 53 2PZ 0.00262 0.02202 0.27742 54 3S 0.08382 -0.00987 0.01904 1.03002 55 3PX 0.16931 -0.02938 -0.03495 0.03636 0.11697 56 3PY -0.02004 0.30014 -0.02755 0.02997 -0.03779 57 3PZ -0.00237 -0.02733 0.29224 0.13797 -0.03823 58 12 H 1S 0.08124 -0.08991 -0.15692 0.19932 0.07461 59 2S 0.05329 -0.06606 -0.11524 0.06075 0.05082 60 13 C 1S -0.04111 -0.04002 -0.04293 0.02730 -0.01312 61 2S 0.04511 0.04669 0.04816 0.03185 0.02651 62 2PX -0.06728 -0.07287 -0.07484 -0.09939 -0.00599 63 2PY -0.09116 -0.03089 -0.11765 -0.16981 -0.02937 64 2PZ -0.08947 -0.12101 -0.05114 -0.15818 -0.02770 65 3S 0.12772 0.08328 0.09831 -0.13888 0.05802 66 3PX -0.04004 -0.02632 -0.01083 0.09481 -0.02300 67 3PY -0.04130 -0.00115 -0.07322 0.01283 -0.00736 68 3PZ -0.03268 -0.07094 -0.02611 0.02960 -0.00017 69 14 H 1S -0.02453 -0.03174 -0.03229 -0.14782 -0.00462 70 2S -0.05093 -0.07406 -0.06800 -0.21748 -0.01862 71 15 O 1S 0.01071 0.00020 0.00056 0.00240 -0.03313 72 2S -0.00842 -0.00213 -0.00144 0.00094 0.00455 73 2PX 0.02902 0.01234 0.01374 0.06601 -0.00276 74 2PY 0.03829 -0.00823 0.04463 0.23051 0.02683 75 2PZ 0.03493 0.04508 0.00081 0.22841 0.02771 76 3S -0.03840 0.00005 -0.01407 -0.01928 0.01997 77 3PX 0.03998 0.01165 0.01768 0.07296 0.00153 78 3PY 0.05924 -0.01305 0.07423 0.28135 0.03578 79 3PZ 0.05325 0.07646 0.00429 0.27576 0.03543 80 16 C 1S -0.00007 0.00475 -0.00226 0.04500 0.01073 81 2S -0.00211 0.00367 -0.00091 -0.01453 -0.00372 82 2PX -0.00108 0.00308 -0.00418 -0.00188 -0.00129 83 2PY 0.00102 -0.04854 0.03166 0.01044 -0.01550 84 2PZ -0.00429 0.04236 -0.03861 -0.01822 -0.00394 85 3S 0.00019 -0.01559 0.01050 -0.05339 -0.01579 86 3PX -0.00237 0.00442 -0.00601 0.01184 -0.00281 87 3PY -0.00733 -0.05055 0.03781 -0.04317 -0.01840 88 3PZ -0.00590 0.05810 -0.04834 -0.03387 -0.00237 89 17 H 1S -0.00282 0.01007 -0.00708 -0.02082 -0.01283 90 2S -0.00639 0.01065 -0.01627 -0.01019 -0.00942 91 18 O 1S 0.00216 -0.00346 -0.00058 0.01106 -0.00908 92 2S -0.00135 0.00168 0.00029 -0.00443 0.00269 93 2PX 0.00173 -0.00558 -0.00029 0.01068 0.00301 94 2PY -0.00899 0.03316 -0.01456 -0.05687 0.01015 95 2PZ 0.00563 -0.02452 0.01497 0.04375 -0.00442 96 3S -0.00579 0.01274 -0.00057 -0.02391 0.01169 97 3PX 0.00320 -0.00787 0.00125 0.01897 0.00370 98 3PY -0.00960 0.04706 -0.02299 -0.06411 0.01463 99 3PZ 0.00692 -0.03546 0.02436 0.05343 -0.00485 100 19 C 1S 0.00020 -0.00037 -0.00138 -0.00525 -0.00609 101 2S -0.00101 0.00058 0.00017 0.00054 0.00181 102 2PX 0.00022 0.00015 -0.00086 -0.00316 -0.00513 103 2PY 0.00019 -0.00059 0.00417 0.02130 0.00300 104 2PZ -0.00008 -0.00040 -0.00097 -0.00530 -0.00052 105 3S 0.00891 -0.00343 0.02137 0.05562 0.01151 106 3PX 0.00068 0.00029 0.00301 0.00549 -0.00333 107 3PY 0.00361 0.00979 0.00584 0.03483 0.00751 108 3PZ 0.00009 -0.00350 0.00326 0.00143 -0.00166 109 20 H 1S -0.00024 0.00088 -0.00073 -0.00483 -0.00199 110 2S -0.00085 0.00405 -0.00350 -0.00845 -0.00279 111 21 H 1S -0.00007 -0.00457 0.00414 0.01390 0.00192 112 2S -0.01063 -0.01344 -0.01403 -0.04398 -0.00812 113 22 H 1S -0.00098 0.00406 -0.00347 -0.01035 0.00101 114 2S -0.00194 0.01319 -0.01220 -0.02201 0.00168 56 57 58 59 60 56 3PY 0.39471 57 3PZ -0.07061 0.36022 58 12 H 1S -0.08053 -0.14311 0.17801 59 2S -0.05672 -0.10861 0.11254 0.08357 60 13 C 1S 0.00832 0.00891 0.01039 0.02714 2.03724 61 2S 0.01832 0.01637 -0.01341 -0.02550 0.08587 62 2PX -0.06696 -0.07484 0.01217 -0.00432 0.00211 63 2PY -0.03359 -0.11951 0.02333 0.03795 0.00123 64 2PZ -0.12549 -0.06811 0.01993 0.02781 0.00215 65 3S 0.00079 0.00428 -0.04197 -0.04082 -0.31135 66 3PX 0.00437 0.03061 0.00581 0.00054 0.09543 67 3PY 0.00846 -0.04638 0.02684 0.02781 0.00863 68 3PZ -0.05108 -0.02543 0.03150 0.02096 0.00133 69 14 H 1S -0.06800 -0.07321 0.01674 0.02451 -0.06016 70 2S -0.11195 -0.10527 0.03206 0.04524 0.02067 71 15 O 1S 0.00331 0.00765 0.00659 0.00880 0.01365 72 2S 0.00236 0.00368 -0.00269 0.00047 -0.00856 73 2PX 0.03453 0.04536 0.01196 0.03599 0.08627 74 2PY 0.00363 0.13798 -0.00060 -0.00422 0.00392 75 2PZ 0.12826 0.02182 0.01240 -0.00600 0.00287 76 3S 0.01652 -0.00284 -0.01043 0.00612 -0.02668 77 3PX 0.03298 0.05064 0.01429 0.03825 0.09298 78 3PY -0.00582 0.18463 -0.00567 -0.01068 0.00167 79 3PZ 0.17607 0.02517 0.01028 -0.01175 0.00136 80 16 C 1S -0.02582 0.01094 -0.00315 0.00260 -0.00039 81 2S 0.01714 -0.00728 -0.00181 -0.00321 0.00136 82 2PX -0.00820 -0.01001 0.00085 0.00314 0.00037 83 2PY -0.06480 0.05531 -0.00443 0.00282 0.00244 84 2PZ 0.07047 -0.05632 0.00482 0.00977 0.00234 85 3S 0.01137 0.00364 -0.00536 -0.00411 -0.00455 86 3PX -0.00011 -0.01090 0.00339 0.00041 0.00193 87 3PY -0.07018 0.05470 -0.01778 -0.00580 0.00663 88 3PZ 0.08738 -0.07775 0.00445 0.00548 -0.00462 89 17 H 1S 0.02908 -0.01198 -0.00304 0.00383 -0.00117 90 2S 0.02670 -0.01539 0.00038 0.00883 0.01526 91 18 O 1S 0.00431 0.00347 0.00325 -0.00176 0.00014 92 2S 0.00108 0.00136 -0.00144 0.00284 0.00004 93 2PX -0.00917 0.00548 0.00193 -0.00013 0.00055 94 2PY 0.06269 -0.02979 -0.00714 0.01230 0.00003 95 2PZ -0.06110 0.00712 0.00498 -0.03191 -0.00075 96 3S 0.00798 0.00195 -0.00901 0.00992 -0.00014 97 3PX -0.01067 0.00855 0.00346 -0.00038 0.00157 98 3PY 0.08486 -0.04405 -0.00583 0.01655 -0.00152 99 3PZ -0.08269 0.01905 0.00385 -0.03936 0.00022 100 19 C 1S 0.00179 -0.00543 0.00116 0.00133 0.00070 101 2S -0.00007 0.00138 -0.00068 -0.00066 0.00112 102 2PX 0.00319 -0.00105 0.00061 0.00349 -0.00008 103 2PY -0.00265 0.01361 -0.00202 -0.00405 -0.00078 104 2PZ 0.00189 0.00048 0.00031 0.00453 0.00025 105 3S -0.00841 0.04095 -0.00715 -0.01449 -0.01042 106 3PX 0.00223 0.00603 -0.00127 0.00068 0.00133 107 3PY 0.01470 0.01472 -0.00439 -0.00720 -0.00633 108 3PZ -0.00608 0.00424 -0.00035 -0.00018 0.00087 109 20 H 1S 0.00132 -0.00415 0.00026 -0.00026 0.00016 110 2S 0.00598 -0.01080 0.00077 -0.00021 -0.00032 111 21 H 1S -0.01050 0.00986 -0.00093 -0.00483 -0.00070 112 2S -0.02472 -0.02267 0.00734 0.00942 0.01223 113 22 H 1S 0.00991 -0.00327 -0.00016 0.00625 0.00065 114 2S 0.02720 -0.01619 0.00101 0.01174 -0.00041 61 62 63 64 65 61 2S 0.13937 62 2PX 0.01154 0.33088 63 2PY -0.00627 0.00816 0.23615 64 2PZ -0.00938 0.00622 0.07995 0.25015 65 3S 0.21198 -0.11069 0.02975 0.04403 0.55246 66 3PX -0.06380 0.06724 -0.03368 -0.03351 -0.18915 67 3PY 0.00185 -0.00680 0.17770 0.00359 -0.00497 68 3PZ 0.00403 -0.00361 0.00670 0.18259 0.01727 69 14 H 1S 0.05646 -0.09794 0.12655 0.13910 0.21299 70 2S -0.00349 -0.08554 0.12217 0.13302 0.10475 71 15 O 1S -0.00732 -0.03428 0.00072 0.00270 0.07662 72 2S 0.00718 0.03803 -0.00040 -0.00255 -0.03414 73 2PX -0.11536 -0.28309 -0.00806 0.00081 -0.12419 74 2PY 0.00393 -0.01565 0.11737 -0.08103 -0.05702 75 2PZ 0.00354 -0.00640 -0.08551 0.10760 -0.05093 76 3S -0.00031 0.08267 0.00677 -0.00202 -0.15864 77 3PX -0.11385 -0.30051 -0.00889 0.00160 -0.11290 78 3PY 0.00507 -0.01944 0.10798 -0.11233 -0.06707 79 3PZ 0.00463 -0.00617 -0.12005 0.09218 -0.06438 80 16 C 1S 0.00386 -0.00064 -0.00401 0.00119 -0.01327 81 2S -0.00123 0.00078 0.00353 -0.00314 0.00146 82 2PX -0.00098 0.00012 0.00080 0.00107 0.00404 83 2PY -0.00560 0.00405 -0.00151 0.00942 -0.00515 84 2PZ -0.00150 0.00158 0.01433 -0.01072 -0.00537 85 3S -0.00936 -0.00100 0.01645 -0.00170 0.00831 86 3PX 0.00188 0.00142 -0.00478 0.00238 0.00129 87 3PY -0.00745 0.00918 0.00367 0.01916 0.00140 88 3PZ 0.00205 0.00086 0.02134 -0.01530 0.00725 89 17 H 1S -0.00290 0.00107 0.00815 -0.00401 0.00104 90 2S -0.00602 0.00727 0.00187 0.00336 -0.01777 91 18 O 1S 0.00019 0.00058 -0.00010 0.00069 -0.00218 92 2S 0.00032 -0.00016 -0.00065 -0.00006 -0.00062 93 2PX -0.00043 0.00027 -0.00018 0.00177 -0.00561 94 2PY 0.00058 -0.00373 0.00645 -0.00660 -0.00175 95 2PZ -0.00079 0.00000 -0.00725 0.00658 0.01471 96 3S 0.00038 -0.00168 0.00343 -0.00401 -0.00317 97 3PX -0.00129 -0.00179 -0.00286 0.00237 -0.00837 98 3PY 0.00107 -0.00864 0.00756 -0.01113 -0.00244 99 3PZ -0.00125 0.00071 -0.00950 0.00841 0.01622 100 19 C 1S -0.00071 -0.00235 -0.00256 0.00188 -0.00214 101 2S -0.00098 -0.00234 0.00316 -0.00074 -0.00058 102 2PX -0.00009 -0.00013 -0.00128 0.00097 0.00107 103 2PY 0.00167 0.00588 0.01038 -0.00738 -0.00024 104 2PZ -0.00047 -0.00036 0.00071 -0.00108 -0.00038 105 3S 0.01568 0.03818 0.00555 -0.02248 0.00776 106 3PX -0.00010 0.00097 0.00257 -0.00507 -0.00229 107 3PY 0.01015 0.02404 0.00400 -0.01494 0.00230 108 3PZ -0.00252 -0.00697 -0.00586 0.00597 -0.00058 109 20 H 1S -0.00041 -0.00172 -0.00293 0.00248 0.00154 110 2S -0.00051 -0.00315 -0.00765 0.00685 0.00270 111 21 H 1S 0.00045 0.00393 0.00351 -0.00187 0.00185 112 2S -0.02021 -0.04716 0.00465 0.02744 -0.00423 113 22 H 1S -0.00039 -0.00123 0.00148 -0.00162 -0.00115 114 2S 0.00027 -0.00011 0.00342 -0.00352 -0.00184 66 67 68 69 70 66 3PX 0.08622 67 3PY -0.00555 0.17695 68 3PZ -0.00768 -0.01282 0.18023 69 14 H 1S -0.10380 0.05760 0.06815 0.19635 70 2S -0.07974 0.02953 0.03294 0.17374 0.21231 71 15 O 1S 0.06152 -0.01428 -0.01318 0.01048 0.01641 72 2S -0.00619 0.00523 0.00258 -0.01157 -0.00981 73 2PX -0.01025 0.00130 0.00084 0.03066 0.08191 74 2PY 0.04827 0.20524 -0.02151 -0.04308 -0.12056 75 2PZ 0.04654 -0.02280 0.20736 -0.05041 -0.14302 76 3S -0.04896 0.02151 0.01058 -0.02583 -0.00652 77 3PX -0.01277 0.00179 0.00258 0.03664 0.08595 78 3PY 0.05900 0.21666 -0.03793 -0.06608 -0.15143 79 3PZ 0.05793 -0.03946 0.21744 -0.08007 -0.18427 80 16 C 1S -0.00390 0.00997 0.00286 0.00002 -0.00266 81 2S 0.00074 -0.00048 -0.00249 -0.00105 -0.00062 82 2PX -0.00277 0.00148 -0.00077 0.00038 0.00042 83 2PY 0.00907 0.00121 -0.00121 -0.00016 0.00485 84 2PZ 0.00164 0.01329 -0.00571 -0.00149 -0.00278 85 3S 0.00567 0.00375 -0.00926 0.00213 0.00620 86 3PX -0.00226 -0.00436 0.00282 0.00031 0.00052 87 3PY 0.00458 -0.00425 -0.00043 0.00570 0.01409 88 3PZ -0.00566 0.01569 -0.01129 0.00293 0.00025 89 17 H 1S 0.00411 0.00570 -0.00497 -0.00090 -0.00050 90 2S 0.00776 0.00196 0.00467 -0.00569 -0.00379 91 18 O 1S 0.00369 -0.00067 -0.00035 0.00074 0.00166 92 2S -0.00039 -0.00015 0.00069 -0.00026 -0.00074 93 2PX 0.00232 0.00110 0.00032 0.00072 0.00280 94 2PY -0.00187 0.00115 -0.00313 0.00065 0.00078 95 2PZ -0.00557 -0.01034 0.00140 0.00086 0.00235 96 3S -0.00338 0.00670 -0.00126 -0.00136 -0.00434 97 3PX 0.00316 -0.00039 0.00239 -0.00048 0.00145 98 3PY -0.00418 0.00141 -0.00518 0.00126 0.00170 99 3PZ -0.00563 -0.01216 0.00168 0.00007 0.00172 100 19 C 1S -0.00670 -0.00484 -0.00047 0.00184 0.00393 101 2S 0.00181 0.00362 -0.00067 0.00062 0.00046 102 2PX 0.00055 -0.00261 0.00013 0.00047 0.00152 103 2PY 0.00684 0.02107 -0.00077 -0.00533 -0.01603 104 2PZ 0.00044 0.00023 -0.00151 0.00057 0.00180 105 3S 0.02611 0.02838 -0.00363 -0.02629 -0.05059 106 3PX 0.00328 0.00511 -0.00334 -0.00362 -0.00524 107 3PY 0.01388 0.02166 0.00167 -0.01810 -0.03823 108 3PZ -0.00148 -0.00721 0.00488 0.00235 0.00462 109 20 H 1S -0.00051 -0.00628 0.00065 0.00125 0.00399 110 2S -0.00335 -0.01277 0.00501 0.00258 0.00585 111 21 H 1S 0.00449 0.00880 0.00045 -0.00229 -0.00714 112 2S -0.02154 -0.01688 0.00379 0.03419 0.05938 113 22 H 1S 0.00133 0.00026 -0.00169 0.00075 0.00243 114 2S -0.00045 0.00090 -0.00296 0.00131 0.00317 71 72 73 74 75 71 15 O 1S 2.05996 72 2S 0.08012 0.12899 73 2PX -0.04310 0.03059 0.38197 74 2PY -0.00280 0.00468 -0.00180 0.43168 75 2PZ -0.00189 0.00325 -0.00480 0.09726 0.44447 76 3S -0.52984 0.38190 0.18417 -0.00610 -0.00596 77 3PX 0.00239 0.02811 0.39297 0.00301 -0.00175 78 3PY 0.00120 0.00569 -0.00049 0.48888 0.10018 79 3PZ 0.00100 0.00353 -0.00710 0.10181 0.50516 80 16 C 1S -0.00044 -0.00106 -0.00009 -0.00181 0.00222 81 2S -0.00226 0.00076 0.00002 0.00078 -0.00094 82 2PX 0.00022 -0.00014 0.00085 0.00022 -0.00028 83 2PY 0.00071 0.00017 0.00126 0.02692 -0.02289 84 2PZ 0.00052 -0.00068 -0.00009 -0.01071 0.01133 85 3S 0.01440 -0.00263 0.00309 0.02170 -0.01686 86 3PX -0.00456 0.00113 -0.00103 -0.01120 0.00356 87 3PY -0.00138 0.00014 -0.00228 0.01627 -0.03188 88 3PZ -0.00017 -0.00133 -0.00384 -0.01809 0.00724 89 17 H 1S 0.00202 -0.00062 0.00012 0.00354 -0.00152 90 2S -0.00694 0.00248 0.00162 -0.00624 0.01362 91 18 O 1S 0.00010 -0.00001 -0.00010 -0.00009 -0.00030 92 2S 0.00007 0.00005 -0.00015 -0.00096 0.00063 93 2PX -0.00066 0.00031 0.00096 0.00101 -0.00258 94 2PY -0.00210 0.00137 0.00223 -0.01471 0.01036 95 2PZ -0.00008 0.00007 0.00031 0.00833 -0.00679 96 3S -0.00117 0.00082 0.00113 0.00425 0.00082 97 3PX 0.00043 0.00096 0.00397 0.00249 0.00136 98 3PY -0.00297 0.00306 0.00712 -0.02144 0.01321 99 3PZ 0.00052 -0.00031 -0.00038 0.01536 -0.00977 100 19 C 1S -0.00191 0.00308 0.00593 -0.00912 -0.00261 101 2S 0.00091 0.00038 0.00276 0.00417 -0.00048 102 2PX -0.00078 0.00095 0.00100 -0.00313 -0.00068 103 2PY 0.00854 -0.00748 -0.01264 0.02954 0.00692 104 2PZ -0.00059 0.00033 0.00096 -0.00163 -0.00394 105 3S 0.01926 -0.02386 -0.06794 0.08141 0.03084 106 3PX 0.00097 -0.00058 -0.00175 0.01544 0.00089 107 3PY 0.01380 -0.01574 -0.04306 0.04563 0.03128 108 3PZ -0.00327 0.00391 0.01115 -0.00924 0.00217 109 20 H 1S -0.00186 0.00206 0.00323 -0.00696 -0.00004 110 2S -0.00318 0.00314 0.00572 -0.01994 0.00515 111 21 H 1S 0.00394 -0.00513 -0.00749 0.01043 0.00055 112 2S -0.01963 0.02344 0.07959 -0.07385 -0.04676 113 22 H 1S -0.00104 0.00092 0.00189 -0.00326 -0.00211 114 2S -0.00050 0.00034 0.00024 -0.01082 -0.00121 76 77 78 79 80 76 3S 1.43961 77 3PX 0.16050 0.40631 78 3PY -0.00899 0.00533 0.55857 79 3PZ -0.00909 -0.00395 0.10643 0.57975 80 16 C 1S 0.00607 -0.00245 -0.00413 0.00306 2.03733 81 2S 0.00205 0.00034 0.00086 -0.00077 0.09461 82 2PX 0.00088 0.00065 -0.00034 -0.00020 0.01760 83 2PY -0.00470 0.00298 0.03404 -0.03059 0.00525 84 2PZ -0.00148 -0.00038 -0.01725 0.01641 -0.00878 85 3S -0.02060 0.00586 0.02651 -0.02126 -0.35276 86 3PX 0.00675 -0.00177 -0.01336 0.00451 0.04885 87 3PY -0.00300 -0.00101 0.02182 -0.04203 -0.03146 88 3PZ -0.00184 -0.00473 -0.02688 0.01301 -0.02761 89 17 H 1S -0.00573 0.00100 0.00279 -0.00111 -0.06418 90 2S 0.00946 0.00125 -0.00923 0.01650 0.02571 91 18 O 1S -0.00142 0.00078 -0.00073 -0.00090 0.00762 92 2S 0.00005 -0.00041 -0.00072 0.00089 -0.00504 93 2PX 0.00243 0.00186 0.00010 -0.00351 0.05273 94 2PY 0.01075 0.00337 -0.02269 0.01446 -0.02722 95 2PZ 0.00016 0.00077 0.01297 -0.01005 -0.02509 96 3S 0.00387 -0.00084 0.00626 0.00203 -0.00364 97 3PX 0.00423 0.00482 0.00238 0.00089 0.05162 98 3PY 0.01949 0.00843 -0.03198 0.01903 -0.03142 99 3PZ -0.00199 0.00010 0.02254 -0.01446 -0.03151 100 19 C 1S 0.00886 -0.00068 -0.00368 -0.00209 -0.00427 101 2S 0.00102 0.00424 0.00301 -0.00077 0.00000 102 2PX 0.00311 0.00176 -0.00421 -0.00087 -0.01325 103 2PY -0.03563 -0.01399 0.03539 0.00760 0.00089 104 2PZ 0.00256 0.00174 -0.00290 -0.00411 0.00149 105 3S -0.10143 -0.06241 0.08846 0.03497 0.01870 106 3PX -0.00344 -0.00099 0.01731 0.00083 -0.01925 107 3PY -0.06936 -0.04423 0.05280 0.03693 0.00496 108 3PZ 0.01669 0.01203 -0.01099 0.00233 0.00727 109 20 H 1S 0.00915 0.00493 -0.00969 -0.00026 -0.00832 110 2S 0.01400 0.00623 -0.02365 0.00613 -0.00836 111 21 H 1S -0.02341 -0.00754 0.01262 0.00017 0.00203 112 2S 0.09855 0.07891 -0.08350 -0.05579 0.00146 113 22 H 1S 0.00548 0.00383 -0.00658 -0.00187 0.00151 114 2S 0.00385 0.00086 -0.01515 0.00017 -0.00177 81 82 83 84 85 81 2S 0.13484 82 2PX -0.02156 0.28950 83 2PY -0.01255 0.04295 0.23415 84 2PZ 0.00029 0.02836 0.07054 0.26894 85 3S 0.21670 -0.07641 0.05533 0.08121 0.56758 86 3PX -0.01957 0.14223 0.02131 0.01897 -0.06920 87 3PY 0.02710 0.06159 0.18245 0.00291 0.09900 88 3PZ 0.03131 0.06988 0.00434 0.20197 0.09285 89 17 H 1S 0.06313 0.01966 0.13072 0.17354 0.21039 90 2S -0.00186 0.00119 0.10967 0.13286 0.05757 91 18 O 1S -0.01050 -0.03090 0.01108 0.01354 0.05881 92 2S 0.00562 0.02836 -0.01144 -0.01316 -0.01917 93 2PX -0.06247 -0.16546 0.06244 0.08084 -0.08810 94 2PY 0.04075 0.07546 0.01415 -0.07149 0.01458 95 2PZ 0.03674 0.09297 -0.07340 -0.01317 0.02107 96 3S 0.00304 0.11615 -0.02593 -0.02884 -0.11954 97 3PX -0.06092 -0.19245 0.06014 0.07926 -0.08345 98 3PY 0.04544 0.08130 -0.00822 -0.08487 0.00336 99 3PZ 0.03911 0.09901 -0.08799 -0.04202 0.01133 100 19 C 1S 0.00114 0.00983 -0.00077 0.00052 0.00438 101 2S -0.00086 -0.01007 -0.00178 -0.00190 -0.00970 102 2PX 0.01450 0.05419 -0.00841 -0.01011 0.05540 103 2PY -0.00148 0.00812 -0.00934 0.00353 -0.00439 104 2PZ -0.00204 0.00404 0.00375 -0.01078 -0.01060 105 3S -0.01065 -0.04795 -0.00330 -0.01427 -0.02197 106 3PX 0.01533 0.05354 -0.00376 -0.00758 0.04343 107 3PY -0.00399 0.00176 -0.01011 0.00631 -0.01629 108 3PZ -0.00484 -0.00179 0.00396 -0.01420 -0.02077 109 20 H 1S 0.01107 0.02616 -0.00605 -0.00660 0.03115 110 2S 0.01161 0.03539 -0.00748 -0.00615 0.02658 111 21 H 1S -0.00315 -0.00453 -0.00768 0.00519 -0.00642 112 2S -0.00319 -0.00137 -0.00779 0.00704 -0.00318 113 22 H 1S -0.00186 -0.00453 0.00585 -0.00834 -0.00774 114 2S -0.00124 -0.00204 0.00590 0.00376 -0.00200 86 87 88 89 90 86 3PX 0.09777 87 3PY 0.02871 0.17811 88 3PZ 0.03916 -0.01849 0.18988 89 17 H 1S 0.00062 0.09524 0.12636 0.19169 90 2S -0.00878 0.05767 0.07345 0.12557 0.11818 91 18 O 1S 0.04241 -0.01408 -0.02044 0.00453 -0.00116 92 2S -0.02025 -0.00705 -0.00468 -0.00454 0.00731 93 2PX -0.07719 0.00041 0.00818 0.01815 0.04414 94 2PY 0.05368 0.07151 -0.02530 -0.03065 -0.07083 95 2PZ 0.07020 -0.02393 0.06177 -0.04424 -0.10676 96 3S -0.07239 -0.01407 0.00165 -0.01171 0.03626 97 3PX -0.08806 -0.00249 0.00386 0.01590 0.04173 98 3PY 0.05821 0.06178 -0.02659 -0.04877 -0.09119 99 3PZ 0.07480 -0.02601 0.04970 -0.06921 -0.13623 100 19 C 1S 0.04278 0.01431 0.01233 0.00327 -0.00220 101 2S -0.01378 -0.00311 -0.00282 -0.00570 -0.00512 102 2PX 0.03277 -0.00014 -0.00052 0.01396 0.01176 103 2PY -0.00997 -0.02012 0.00283 0.00416 0.00989 104 2PZ -0.01322 -0.00199 -0.02328 0.00175 0.01693 105 3S -0.05509 -0.02162 -0.03083 -0.01980 -0.00824 106 3PX 0.02889 0.00672 0.00514 0.01165 0.00383 107 3PY -0.01112 -0.01960 0.00481 -0.00068 0.00407 108 3PZ -0.01113 0.00046 -0.02144 -0.00715 0.00403 109 20 H 1S 0.02197 0.00614 0.00682 -0.00048 -0.01251 110 2S 0.03086 0.00783 0.01116 -0.00084 -0.01421 111 21 H 1S -0.01678 -0.01859 0.00280 0.00104 0.00572 112 2S -0.00625 -0.01423 0.00677 0.00376 0.01032 113 22 H 1S -0.01786 0.00033 -0.02152 0.00147 0.01469 114 2S -0.01343 -0.00072 -0.01176 0.01175 0.02641 91 92 93 94 95 91 18 O 1S 2.05653 92 2S 0.08533 0.12227 93 2PX -0.00415 0.00122 0.31634 94 2PY 0.02957 -0.02955 -0.00089 0.47723 95 2PZ 0.03102 -0.03087 0.00787 -0.03218 0.48014 96 3S -0.51523 0.36783 0.01499 -0.11644 -0.12597 97 3PX 0.00793 -0.00076 0.34307 0.00086 0.01331 98 3PY 0.00654 -0.02717 0.00462 0.55745 -0.03789 99 3PZ 0.00743 -0.02817 0.01636 -0.03734 0.55862 100 19 C 1S 0.00262 -0.00348 -0.03829 -0.01761 -0.01844 101 2S -0.00851 0.00451 0.03968 0.02578 0.02499 102 2PX 0.02770 -0.02437 -0.14940 -0.07571 -0.07078 103 2PY 0.00906 -0.00894 -0.06248 -0.04667 -0.02740 104 2PZ 0.00777 -0.00736 -0.05336 -0.02619 -0.03424 105 3S 0.04932 -0.01697 0.08161 0.02085 0.04351 106 3PX -0.00134 -0.00414 -0.10372 -0.04162 -0.03383 107 3PY 0.00084 -0.00516 -0.02486 0.00506 -0.02559 108 3PZ 0.00053 -0.00506 -0.01254 -0.02079 0.01929 109 20 H 1S 0.01138 -0.01054 -0.02025 0.01342 0.01599 110 2S 0.00766 -0.00972 -0.03145 0.01912 0.02120 111 21 H 1S 0.00239 -0.00332 -0.01502 -0.04704 0.00890 112 2S -0.00697 0.00419 -0.02594 -0.08393 0.00866 113 22 H 1S 0.00301 -0.00331 -0.01858 0.01142 -0.04628 114 2S -0.00618 0.00418 -0.03680 0.01839 -0.10471 96 97 98 99 100 96 3S 1.42126 97 3PX 0.00741 0.37663 98 3PY -0.10135 0.00775 0.65795 99 3PZ -0.11096 0.02419 -0.04386 0.65644 100 19 C 1S 0.01944 -0.02525 -0.02155 -0.02470 2.03672 101 2S -0.00863 0.02872 0.02743 0.02792 0.10993 102 2PX -0.11492 -0.17539 -0.08982 -0.08667 -0.02074 103 2PY -0.02442 -0.06649 -0.08260 -0.02871 -0.01169 104 2PZ -0.02027 -0.05743 -0.02743 -0.06460 -0.00440 105 3S -0.15435 0.04629 0.00842 0.04686 -0.39615 106 3PX -0.03173 -0.12300 -0.04782 -0.03973 -0.01535 107 3PY -0.01118 -0.02662 -0.01550 -0.02678 -0.02630 108 3PZ -0.01304 -0.01300 -0.02184 0.00584 -0.01479 109 20 H 1S -0.07358 -0.03777 0.02029 0.02381 -0.05809 110 2S -0.05272 -0.04109 0.02739 0.02918 0.01386 111 21 H 1S -0.02344 -0.02428 -0.07605 0.01439 -0.06031 112 2S 0.01988 -0.02738 -0.10958 0.01355 0.03823 113 22 H 1S -0.02617 -0.03016 0.01854 -0.07300 -0.05469 114 2S 0.01787 -0.04277 0.02949 -0.14007 0.02377 101 102 103 104 105 101 2S 0.10762 102 2PX 0.01820 0.20289 103 2PY 0.00653 -0.04316 0.31600 104 2PZ 0.00171 -0.03685 -0.01483 0.29681 105 3S 0.23860 0.08476 0.08466 0.02260 0.80468 106 3PX 0.01599 0.14509 -0.04832 -0.04904 0.06021 107 3PY 0.01421 -0.05522 0.25175 -0.01652 0.10097 108 3PZ 0.00899 -0.04860 -0.01885 0.21739 0.03132 109 20 H 1S 0.05947 0.14218 -0.10917 -0.12639 0.16200 110 2S 0.01814 0.10112 -0.09513 -0.10773 0.02700 111 21 H 1S 0.05498 -0.00703 0.21951 -0.03728 0.20423 112 2S 0.00151 -0.00737 0.13867 -0.03115 -0.01352 113 22 H 1S 0.05277 0.01383 -0.05753 0.20989 0.15951 114 2S 0.00701 0.00593 -0.05767 0.19310 0.01209 106 107 108 109 110 106 3PX 0.11068 107 3PY -0.05067 0.21347 108 3PZ -0.05024 -0.01801 0.16739 109 20 H 1S 0.11754 -0.08939 -0.09558 0.19156 110 2S 0.08534 -0.08068 -0.08228 0.13325 0.10506 111 21 H 1S -0.01428 0.17695 -0.02686 -0.02378 -0.04306 112 2S -0.01609 0.08830 -0.02044 -0.03787 -0.02925 113 22 H 1S -0.00275 -0.04345 0.15429 -0.02418 -0.04355 114 2S -0.00874 -0.04585 0.13266 -0.05268 -0.04828 111 112 113 114 111 21 H 1S 0.18746 112 2S 0.10323 0.11986 113 22 H 1S -0.02914 -0.04873 0.19232 114 2S -0.05844 -0.04755 0.15532 0.15385 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.04181 2 2S 0.02234 0.10525 3 2PX 0.00000 0.00000 0.28473 4 2PY 0.00000 0.00000 0.00000 0.27028 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.25671 6 3S -0.08030 0.17705 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13488 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10605 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12515 10 2 H 1S -0.00120 0.01088 0.02481 0.00547 0.03204 11 2S 0.00131 0.00530 0.01582 0.00376 0.02111 12 3 H 1S -0.00118 0.01101 0.05603 0.00529 0.00114 13 2S 0.00112 0.00584 0.03626 0.00342 0.00117 14 4 C 1S 0.00000 -0.00012 -0.00003 -0.00080 -0.00022 15 2S -0.00013 0.00231 0.00032 0.00974 0.00259 16 2PX -0.00002 0.00022 0.00055 0.00195 0.00015 17 2PY -0.00083 0.00965 0.00211 0.02318 0.01805 18 2PZ -0.00019 0.00270 -0.00009 0.02143 -0.00033 19 3S 0.00192 0.00716 0.00136 0.03411 0.01058 20 3PX 0.00024 -0.00078 -0.00260 0.00022 -0.00117 21 3PY 0.00086 0.01229 0.00211 0.01024 0.01908 22 3PZ 0.00103 0.00223 -0.00087 0.02608 0.00369 23 5 H 1S 0.00000 -0.00002 -0.00001 -0.00010 -0.00004 24 2S 0.00020 -0.00117 -0.00032 -0.00242 -0.00100 25 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 27 2PX 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 28 2PY 0.00000 0.00000 -0.00001 -0.00001 -0.00002 29 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 30 3S 0.00004 -0.00054 -0.00085 -0.00132 -0.00062 31 3PX 0.00015 -0.00064 -0.00053 -0.00099 -0.00075 32 3PY 0.00008 -0.00089 -0.00116 -0.00134 -0.00193 33 3PZ 0.00003 -0.00049 -0.00002 -0.00208 0.00000 34 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 2S 0.00000 0.00001 0.00001 0.00005 0.00000 36 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2S 0.00000 0.00003 0.00001 0.00003 0.00006 38 2PX 0.00000 0.00001 0.00002 0.00014 0.00016 39 2PY 0.00000 0.00007 0.00018 0.00068 0.00083 40 2PZ 0.00000 0.00007 0.00018 0.00071 0.00080 41 3S 0.00075 -0.00082 0.00078 0.00193 0.00320 42 3PX 0.00023 -0.00059 -0.00020 0.00044 0.00059 43 3PY 0.00032 -0.00081 0.00112 0.00394 0.00691 44 3PZ 0.00037 -0.00041 0.00135 0.00554 0.00421 45 9 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 46 2S 0.00003 -0.00021 -0.00009 -0.00132 -0.00023 47 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 48 2S 0.00001 -0.00014 0.00000 -0.00021 -0.00148 49 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 3S 0.00001 -0.00008 -0.00035 -0.00010 -0.00015 55 3PX 0.00001 -0.00002 -0.00054 -0.00030 -0.00045 56 3PY 0.00001 -0.00019 -0.00039 -0.00011 -0.00032 57 3PZ 0.00003 -0.00024 -0.00063 -0.00030 -0.00024 58 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00001 0.00000 0.00002 60 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 3S 0.00000 0.00000 0.00000 0.00000 0.00000 66 3PX 0.00000 0.00000 0.00002 0.00001 0.00000 67 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 68 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00001 -0.00004 -0.00023 0.00005 0.00000 86 3PX 0.00003 -0.00002 0.00001 0.00003 -0.00003 87 3PY 0.00001 -0.00004 -0.00039 0.00007 -0.00011 88 3PZ 0.00000 0.00002 0.00008 -0.00009 -0.00016 89 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2S -0.00001 0.00005 0.00008 0.00001 0.00000 91 18 O 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 3S 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.87352 7 3PX 0.00000 0.24113 8 3PY 0.00000 0.00000 0.17977 9 3PZ 0.00000 0.00000 0.00000 0.24780 10 2 H 1S 0.06872 0.04150 0.00533 0.03914 0.18341 11 2S 0.03945 0.03957 0.00445 0.04120 0.08580 12 3 H 1S 0.06489 0.08068 0.00498 0.00069 -0.00019 13 2S 0.03152 0.07978 0.00292 0.00234 -0.00451 14 4 C 1S 0.00169 0.00014 0.00010 0.00001 0.00000 15 2S 0.00594 0.00023 0.01157 0.00209 -0.00002 16 2PX 0.00061 -0.00504 0.00230 -0.00022 0.00000 17 2PY 0.03201 0.00192 0.00671 0.01968 -0.00009 18 2PZ 0.00303 -0.00071 0.02435 0.00505 -0.00005 19 3S -0.05095 0.00113 0.03792 0.00934 -0.00288 20 3PX -0.00291 -0.02423 0.00175 -0.00244 -0.00092 21 3PY 0.02817 0.00210 0.00020 0.02795 -0.00398 22 3PZ -0.01765 -0.00264 0.04476 0.02696 -0.00382 23 5 H 1S -0.00237 -0.00142 -0.00330 -0.00182 0.00000 24 2S -0.00873 -0.00378 -0.00824 -0.00415 0.00011 25 6 C 1S 0.00001 0.00005 0.00008 0.00002 0.00000 26 2S -0.00039 -0.00074 -0.00094 -0.00004 0.00000 27 2PX -0.00112 -0.00115 -0.00147 -0.00037 0.00000 28 2PY -0.00114 -0.00090 -0.00049 -0.00125 0.00000 29 2PZ -0.00019 -0.00026 -0.00116 0.00001 0.00000 30 3S -0.00468 -0.00686 -0.00507 -0.00341 -0.00006 31 3PX -0.00720 -0.00207 -0.00167 -0.00319 -0.00006 32 3PY -0.01007 -0.00474 -0.00175 -0.01047 0.00042 33 3PZ -0.00067 0.00012 -0.00890 -0.00184 -0.00025 34 7 H 1S 0.00003 0.00001 0.00008 0.00002 0.00000 35 2S 0.00031 0.00019 0.00104 0.00001 0.00000 36 8 C 1S 0.00077 0.00024 0.00030 0.00035 0.00000 37 2S -0.00111 -0.00054 -0.00105 -0.00092 0.00000 38 2PX -0.00004 -0.00055 0.00076 0.00107 0.00000 39 2PY 0.00429 0.00203 0.00286 0.00840 0.00000 40 2PZ 0.00236 0.00142 0.00594 0.00433 -0.00002 41 3S -0.03790 -0.00162 -0.00269 0.00282 -0.00098 42 3PX -0.00522 -0.00240 -0.00005 0.00041 -0.00002 43 3PY 0.00829 0.00515 0.00301 0.02560 -0.00060 44 3PZ -0.00134 0.00359 0.01610 0.00502 -0.00235 45 9 H 1S -0.00170 -0.00020 -0.00200 -0.00070 0.00000 46 2S -0.00789 -0.00076 -0.00839 -0.00285 -0.00025 47 10 H 1S -0.00084 -0.00001 -0.00091 -0.00257 0.00000 48 2S -0.00331 0.00004 -0.00290 -0.01084 0.00005 49 11 C 1S 0.00000 0.00003 0.00000 0.00002 0.00000 50 2S -0.00003 -0.00013 -0.00001 -0.00002 0.00000 51 2PX -0.00026 -0.00075 -0.00033 -0.00044 0.00000 52 2PY -0.00036 -0.00011 -0.00010 -0.00022 0.00000 53 2PZ -0.00034 -0.00015 -0.00036 -0.00022 0.00000 54 3S -0.00145 -0.00271 -0.00116 -0.00244 -0.00013 55 3PX -0.00156 -0.00373 -0.00244 -0.00364 -0.00003 56 3PY -0.00585 -0.00213 0.00030 -0.00396 -0.00024 57 3PZ -0.00575 -0.00321 -0.00419 -0.00161 -0.00053 58 12 H 1S 0.00001 0.00001 0.00001 0.00003 0.00000 59 2S 0.00018 0.00020 0.00013 0.00061 0.00000 60 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2S 0.00000 0.00001 0.00001 0.00000 0.00000 62 2PX 0.00000 -0.00001 0.00001 0.00001 0.00000 63 2PY 0.00000 0.00001 -0.00001 -0.00001 0.00000 64 2PZ -0.00001 -0.00001 -0.00001 0.00000 0.00000 65 3S 0.00017 0.00035 0.00007 0.00004 0.00001 66 3PX 0.00032 0.00044 0.00026 0.00011 0.00003 67 3PY -0.00015 0.00002 -0.00021 -0.00012 0.00000 68 3PZ -0.00008 -0.00007 -0.00007 0.00005 -0.00002 69 14 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 70 2S -0.00018 -0.00022 -0.00019 0.00000 0.00000 71 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 16 C 1S 0.00001 0.00003 0.00000 0.00000 0.00000 81 2S -0.00002 -0.00008 -0.00001 -0.00001 0.00000 82 2PX -0.00021 0.00013 -0.00008 -0.00010 0.00000 83 2PY -0.00022 -0.00045 0.00009 -0.00016 0.00000 84 2PZ 0.00006 0.00000 -0.00011 -0.00020 0.00000 85 3S -0.00228 -0.00189 0.00102 -0.00015 -0.00010 86 3PX -0.00136 0.00149 0.00048 -0.00042 0.00009 87 3PY -0.00274 -0.00357 -0.00041 -0.00130 -0.00009 88 3PZ 0.00112 0.00031 -0.00104 -0.00326 -0.00013 89 17 H 1S -0.00004 -0.00031 0.00001 -0.00005 0.00000 90 2S 0.00056 -0.00023 0.00007 -0.00008 0.00037 91 18 O 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 0.00000 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 0.00000 -0.00002 -0.00001 0.00000 0.00000 97 3PX 0.00001 -0.00001 -0.00001 0.00000 0.00000 98 3PY 0.00002 0.00003 -0.00001 0.00002 0.00000 99 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 100 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 3S 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 107 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 2S 0.11090 12 3 H 1S -0.00501 0.18362 13 2S -0.01308 0.08555 0.10953 14 4 C 1S 0.00015 0.00000 0.00020 2.03881 15 2S -0.00117 -0.00002 -0.00122 0.01949 0.12192 16 2PX -0.00019 -0.00005 -0.00114 0.00000 0.00000 17 2PY -0.00280 -0.00010 -0.00316 0.00000 0.00000 18 2PZ -0.00169 -0.00001 -0.00036 0.00000 0.00000 19 3S -0.01054 -0.00357 -0.01441 -0.07279 0.17539 20 3PX -0.00290 -0.00255 -0.00509 0.00000 0.00000 21 3PY -0.01096 -0.00374 -0.01179 0.00000 0.00000 22 3PZ -0.01029 -0.00026 0.00064 0.00000 0.00000 23 5 H 1S 0.00014 0.00000 -0.00042 -0.00129 0.01199 24 2S 0.00160 -0.00055 -0.00191 0.00016 0.00645 25 6 C 1S 0.00001 0.00000 0.00000 0.00000 -0.00016 26 2S -0.00006 0.00000 0.00001 -0.00016 0.00259 27 2PX -0.00005 0.00000 0.00006 -0.00090 0.01056 28 2PY 0.00006 0.00000 0.00004 -0.00014 0.00183 29 2PZ -0.00023 0.00000 0.00000 -0.00006 0.00073 30 3S -0.00041 0.00004 0.00079 0.00226 0.00854 31 3PX -0.00018 0.00006 0.00107 0.00053 0.00859 32 3PY 0.00254 0.00007 0.00125 0.00056 0.00298 33 3PZ -0.00164 0.00000 0.00005 0.00009 0.00148 34 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 35 2S 0.00003 0.00000 -0.00003 0.00021 -0.00112 36 8 C 1S 0.00002 0.00000 0.00001 0.00000 0.00000 37 2S -0.00019 0.00000 -0.00007 0.00000 0.00000 38 2PX 0.00001 0.00000 -0.00032 0.00000 0.00000 39 2PY -0.00014 0.00000 -0.00005 0.00000 0.00000 40 2PZ -0.00135 0.00000 -0.00027 0.00000 0.00000 41 3S -0.00365 -0.00066 -0.00263 0.00003 -0.00017 42 3PX -0.00002 -0.00062 -0.00127 0.00000 -0.00002 43 3PY -0.00161 -0.00016 -0.00028 0.00022 -0.00096 44 3PZ -0.00916 -0.00064 -0.00224 -0.00001 -0.00004 45 9 H 1S -0.00027 0.00000 -0.00013 0.00000 0.00000 46 2S -0.00118 -0.00005 0.00012 0.00000 0.00000 47 10 H 1S 0.00005 0.00000 0.00000 0.00000 0.00000 48 2S 0.00093 -0.00004 0.00020 0.00000 -0.00004 49 11 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 50 2S -0.00006 0.00000 0.00000 0.00000 0.00000 51 2PX -0.00003 0.00000 0.00001 0.00000 0.00000 52 2PY -0.00008 0.00000 0.00000 0.00000 0.00000 53 2PZ -0.00025 0.00000 0.00001 0.00000 0.00000 54 3S -0.00178 0.00001 0.00024 0.00000 0.00001 55 3PX -0.00002 0.00002 0.00047 -0.00001 0.00001 56 3PY -0.00103 0.00000 0.00017 -0.00001 -0.00001 57 3PZ -0.00296 0.00001 0.00040 0.00000 -0.00001 58 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00001 0.00000 -0.00001 0.00000 0.00000 60 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2S -0.00001 0.00000 0.00000 0.00000 0.00000 62 2PX 0.00003 0.00000 0.00000 0.00000 0.00000 63 2PY -0.00003 0.00000 0.00000 0.00000 0.00000 64 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 3S 0.00026 0.00000 0.00000 0.00000 0.00000 66 3PX 0.00042 0.00000 -0.00002 0.00000 0.00000 67 3PY -0.00004 0.00000 0.00000 0.00000 0.00000 68 3PZ -0.00013 0.00000 0.00000 0.00000 0.00000 69 14 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 70 2S 0.00051 0.00000 0.00000 0.00000 0.00000 71 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 78 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 16 C 1S -0.00001 0.00000 0.00000 0.00000 0.00000 81 2S 0.00005 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00005 0.00000 0.00000 0.00000 -0.00001 83 2PY 0.00005 0.00000 0.00000 0.00000 0.00000 84 2PZ -0.00003 0.00000 0.00000 0.00000 0.00000 85 3S 0.00039 0.00000 0.00002 0.00005 -0.00078 86 3PX 0.00065 0.00000 -0.00005 0.00013 -0.00163 87 3PY 0.00024 0.00000 0.00011 0.00000 -0.00001 88 3PZ -0.00045 0.00000 -0.00004 0.00000 0.00001 89 17 H 1S 0.00032 0.00000 0.00000 0.00000 0.00000 90 2S 0.00220 0.00000 -0.00003 0.00000 -0.00005 91 18 O 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 3S 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2PX 0.31644 17 2PY 0.00000 0.27524 18 2PZ 0.00000 0.00000 0.24286 19 3S 0.00000 0.00000 0.00000 0.69219 20 3PX 0.11925 0.00000 0.00000 0.00000 0.19706 21 3PY 0.00000 0.10513 0.00000 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.12504 0.00000 0.00000 23 5 H 1S 0.03884 0.01195 0.01273 0.06401 0.05725 24 2S 0.02310 0.00679 0.00728 0.04389 0.05093 25 6 C 1S -0.00093 -0.00015 -0.00003 0.00236 0.00141 26 2S 0.01098 0.00161 0.00048 0.00684 0.01260 27 2PX 0.03834 0.00904 0.00222 0.03647 0.02306 28 2PY 0.00887 0.00038 0.00178 0.00374 0.00437 29 2PZ 0.00268 0.00183 0.00335 0.00194 0.00109 30 3S 0.03459 0.00713 0.00096 -0.04805 0.02612 31 3PX 0.01502 0.00708 0.00054 0.02084 0.00404 32 3PY 0.00950 -0.00099 0.00289 0.00089 0.00325 33 3PZ 0.00241 0.00337 0.01102 0.00258 -0.00037 34 7 H 1S -0.00006 -0.00006 -0.00002 -0.00245 -0.00071 35 2S -0.00140 -0.00097 -0.00060 -0.00832 -0.00115 36 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2S 0.00000 0.00000 0.00000 0.00002 -0.00001 38 2PX 0.00000 0.00000 0.00000 -0.00001 0.00002 39 2PY 0.00000 -0.00001 0.00000 -0.00090 -0.00006 40 2PZ 0.00000 0.00000 0.00000 0.00003 0.00001 41 3S -0.00002 -0.00090 -0.00015 -0.00079 -0.00024 42 3PX 0.00000 -0.00028 -0.00005 -0.00008 0.00061 43 3PY 0.00000 -0.00153 0.00040 -0.01253 -0.00072 44 3PZ -0.00002 -0.00026 -0.00002 0.00055 -0.00003 45 9 H 1S 0.00000 0.00000 0.00000 0.00003 0.00000 46 2S 0.00000 0.00001 0.00000 0.00034 0.00000 47 10 H 1S 0.00000 0.00000 0.00000 -0.00011 0.00001 48 2S 0.00000 -0.00033 -0.00013 -0.00109 0.00008 49 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2S 0.00000 0.00000 0.00000 -0.00002 -0.00003 51 2PX 0.00000 0.00000 0.00000 -0.00001 0.00003 52 2PY 0.00000 0.00000 0.00000 -0.00007 -0.00025 53 2PZ 0.00000 0.00000 0.00000 -0.00002 -0.00007 54 3S -0.00001 -0.00014 -0.00004 -0.00041 -0.00067 55 3PX -0.00003 0.00000 0.00001 0.00027 0.00003 56 3PY -0.00023 -0.00071 -0.00042 -0.00021 -0.00309 57 3PZ -0.00003 -0.00023 0.00004 -0.00059 -0.00084 58 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00008 0.00014 60 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 3S 0.00000 0.00000 0.00000 0.00000 -0.00002 66 3PX 0.00000 0.00000 0.00000 0.00001 0.00001 67 3PY 0.00000 0.00000 0.00000 0.00000 -0.00012 68 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00001 0.00000 71 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 16 C 1S 0.00000 0.00000 0.00000 0.00006 0.00037 81 2S -0.00002 0.00000 0.00000 -0.00078 -0.00287 82 2PX -0.00011 0.00000 0.00000 -0.00307 -0.00747 83 2PY 0.00000 0.00000 0.00000 -0.00005 -0.00017 84 2PZ 0.00000 0.00000 0.00000 -0.00007 -0.00028 85 3S -0.00363 0.00004 -0.00001 -0.00843 -0.02299 86 3PX -0.00622 0.00007 0.00001 -0.01142 -0.02219 87 3PY -0.00006 0.00017 0.00000 -0.00011 -0.00032 88 3PZ -0.00006 0.00000 -0.00028 -0.00027 -0.00098 89 17 H 1S 0.00000 0.00000 0.00000 0.00009 0.00046 90 2S -0.00014 0.00005 -0.00007 0.00151 0.00328 91 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00002 93 2PX 0.00000 0.00000 0.00000 0.00001 0.00003 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 0.00000 0.00000 0.00000 0.00025 0.00074 97 3PX 0.00000 0.00000 0.00000 0.00035 0.00090 98 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00008 99 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00005 100 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 3S 0.00000 0.00000 0.00000 0.00000 -0.00002 106 3PX 0.00000 0.00000 0.00000 -0.00003 -0.00009 107 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00001 113 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3PY 0.16818 22 3PZ 0.00000 0.25181 23 5 H 1S 0.01623 0.02025 0.18635 24 2S 0.01398 0.01763 0.07895 0.08882 25 6 C 1S -0.00031 -0.00004 0.00000 0.00026 2.03727 26 2S 0.00048 0.00014 -0.00002 -0.00137 0.01991 27 2PX 0.00465 0.00036 -0.00017 -0.00382 0.00000 28 2PY 0.00459 0.00256 0.00000 -0.00001 0.00000 29 2PZ 0.00263 0.01160 0.00000 0.00002 0.00000 30 3S 0.00606 -0.00230 -0.00322 -0.01357 -0.07368 31 3PX 0.00589 -0.00181 -0.00495 -0.01147 0.00000 32 3PY 0.00696 0.00522 0.00003 0.00003 0.00000 33 3PZ 0.00620 0.03081 -0.00020 -0.00038 0.00000 34 7 H 1S -0.00267 -0.00165 0.00000 -0.00039 -0.00135 35 2S -0.00485 -0.00444 -0.00041 -0.00103 -0.00001 36 8 C 1S 0.00003 0.00002 0.00000 0.00000 0.00000 37 2S -0.00031 -0.00015 0.00000 0.00000 0.00000 38 2PX -0.00011 -0.00003 0.00000 0.00000 0.00000 39 2PY -0.00187 0.00033 0.00000 0.00001 0.00000 40 2PZ -0.00004 -0.00003 0.00000 0.00000 0.00000 41 3S -0.00749 -0.00248 0.00000 0.00021 0.00000 42 3PX -0.00146 -0.00047 0.00000 0.00004 0.00000 43 3PY -0.01215 0.00139 0.00001 0.00044 0.00000 44 3PZ -0.00180 0.00039 0.00000 0.00003 0.00000 45 9 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 46 2S 0.00051 -0.00006 0.00000 -0.00002 0.00000 47 10 H 1S -0.00055 -0.00040 0.00000 0.00001 0.00000 48 2S -0.00268 -0.00147 0.00001 0.00014 0.00000 49 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2S -0.00003 -0.00002 0.00000 0.00000 0.00000 51 2PX -0.00004 0.00000 0.00000 0.00000 0.00000 52 2PY -0.00067 -0.00038 0.00000 0.00000 0.00000 53 2PZ -0.00017 0.00004 0.00000 0.00000 0.00000 54 3S -0.00150 -0.00098 0.00000 -0.00001 0.00000 55 3PX 0.00024 0.00010 0.00000 0.00002 0.00000 56 3PY -0.00754 -0.00564 0.00000 -0.00004 0.00004 57 3PZ -0.00250 0.00171 0.00000 0.00000 0.00000 58 12 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 59 2S -0.00003 -0.00004 0.00000 0.00000 0.00000 60 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 3S 0.00003 0.00000 0.00000 0.00000 0.00000 66 3PX 0.00007 0.00000 0.00000 0.00000 0.00000 67 3PY -0.00008 0.00000 0.00000 0.00000 0.00000 68 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 69 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S -0.00004 0.00001 0.00000 0.00000 0.00000 71 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00001 -0.00007 0.00000 0.00001 -0.00019 82 2PX 0.00003 -0.00007 0.00000 0.00008 -0.00082 83 2PY 0.00039 0.00000 0.00000 0.00001 -0.00025 84 2PZ 0.00000 -0.00009 0.00000 0.00000 -0.00012 85 3S 0.00005 -0.00022 0.00004 0.00067 0.00224 86 3PX 0.00009 -0.00013 0.00011 0.00149 0.00230 87 3PY 0.00194 -0.00002 0.00001 0.00014 -0.00011 88 3PZ -0.00001 -0.00330 0.00001 0.00004 -0.00006 89 17 H 1S 0.00011 -0.00014 0.00000 0.00000 0.00000 90 2S 0.00065 -0.00051 0.00000 0.00004 0.00017 91 18 O 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 0.00000 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 0.00002 0.00000 0.00000 0.00000 0.00001 97 3PX 0.00005 0.00001 0.00000 -0.00001 0.00003 98 3PY -0.00004 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 100 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 3S 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.11855 27 2PX 0.00000 0.31877 28 2PY 0.00000 0.00000 0.27882 29 2PZ 0.00000 0.00000 0.00000 0.26657 30 3S 0.16873 0.00000 0.00000 0.00000 0.69971 31 3PX 0.00000 0.07148 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00000 0.14078 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00000 0.14982 0.00000 34 7 H 1S 0.01208 0.00047 0.03523 0.02658 0.06795 35 2S 0.00654 0.00004 0.01988 0.01479 0.04236 36 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 38 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 39 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 40 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 41 3S -0.00001 -0.00001 -0.00024 -0.00003 0.00000 42 3PX 0.00000 0.00000 0.00005 0.00001 0.00003 43 3PY -0.00004 -0.00005 -0.00088 -0.00014 0.00015 44 3PZ 0.00000 0.00000 -0.00010 0.00007 -0.00012 45 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 47 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2S 0.00000 0.00000 0.00002 0.00001 0.00012 49 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 52 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 53 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 54 3S -0.00003 -0.00003 -0.00013 -0.00001 0.00030 55 3PX -0.00001 0.00001 0.00011 0.00003 -0.00012 56 3PY -0.00031 -0.00012 -0.00050 0.00005 -0.00132 57 3PZ -0.00002 -0.00001 -0.00001 -0.00003 0.00018 58 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 59 2S -0.00002 -0.00002 -0.00015 -0.00006 -0.00066 60 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 3S 0.00000 0.00000 0.00000 0.00000 0.00000 66 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PY 0.00000 0.00000 0.00000 0.00000 0.00012 68 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 69 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 16 C 1S -0.00017 -0.00093 -0.00026 -0.00011 0.00072 81 2S 0.00302 0.01166 0.00345 0.00138 0.01608 82 2PX 0.00965 0.02749 0.01193 0.00514 0.02079 83 2PY 0.00292 0.01263 -0.00002 0.00464 0.00907 84 2PZ 0.00126 0.00597 0.00388 0.00178 0.00628 85 3S 0.00770 0.03293 0.00794 0.00250 -0.01288 86 3PX 0.00734 0.01106 0.00700 0.00277 -0.00691 87 3PY 0.00412 0.00908 0.00391 0.00581 0.00652 88 3PZ 0.00139 0.00439 0.00462 0.00674 0.00680 89 17 H 1S -0.00002 -0.00007 -0.00005 -0.00004 -0.00349 90 2S -0.00122 -0.00198 -0.00153 -0.00151 -0.01799 91 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00011 92 2S 0.00000 0.00000 0.00000 0.00000 -0.00079 93 2PX 0.00000 -0.00002 0.00000 0.00000 -0.00081 94 2PY 0.00000 0.00000 0.00000 0.00000 -0.00013 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00008 96 3S -0.00018 -0.00130 0.00000 -0.00001 -0.01339 97 3PX -0.00057 -0.00261 -0.00005 0.00000 -0.00930 98 3PY -0.00001 -0.00010 -0.00023 0.00001 -0.00121 99 3PZ 0.00000 0.00003 0.00001 -0.00023 0.00073 100 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00004 103 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 104 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 3S 0.00000 0.00003 0.00000 0.00000 -0.00003 106 3PX 0.00001 0.00011 0.00000 0.00000 0.00089 107 3PY 0.00000 0.00000 0.00000 0.00000 0.00008 108 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 109 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00001 111 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 -0.00011 113 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 0.00000 0.00000 -0.00011 31 32 33 34 35 31 3PX 0.06915 32 3PY 0.00000 0.27741 33 3PZ 0.00000 0.00000 0.32338 34 7 H 1S 0.00072 0.05053 0.04056 0.18151 35 2S 0.00036 0.04343 0.03470 0.07378 0.08288 36 8 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 37 2S 0.00000 -0.00008 -0.00001 0.00000 0.00000 38 2PX 0.00000 0.00006 0.00001 0.00000 0.00000 39 2PY -0.00001 -0.00084 -0.00016 0.00000 0.00000 40 2PZ 0.00000 -0.00009 0.00006 0.00000 0.00000 41 3S -0.00007 -0.00459 -0.00066 0.00000 0.00000 42 3PX 0.00016 0.00050 0.00010 0.00000 0.00000 43 3PY -0.00014 -0.00901 -0.00203 0.00000 -0.00002 44 3PZ -0.00001 -0.00128 0.00161 0.00000 0.00000 45 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 2S 0.00001 0.00021 -0.00002 0.00000 0.00000 47 10 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 48 2S 0.00009 0.00069 0.00028 0.00000 0.00001 49 11 C 1S 0.00001 -0.00002 0.00000 0.00000 0.00000 50 2S -0.00002 -0.00010 -0.00004 0.00000 0.00000 51 2PX -0.00001 0.00004 0.00001 0.00000 0.00000 52 2PY -0.00010 -0.00038 -0.00004 0.00000 0.00001 53 2PZ -0.00001 0.00005 -0.00001 0.00000 0.00000 54 3S -0.00088 0.00051 -0.00037 0.00000 0.00009 55 3PX 0.00000 0.00110 0.00027 0.00000 0.00001 56 3PY -0.00127 -0.00217 0.00034 0.00001 0.00036 57 3PZ -0.00022 0.00046 -0.00027 0.00000 -0.00002 58 12 H 1S -0.00002 -0.00020 -0.00013 0.00000 0.00000 59 2S -0.00007 -0.00231 -0.00095 0.00000 0.00006 60 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 3S 0.00003 0.00009 -0.00001 0.00000 0.00000 66 3PX 0.00001 0.00002 0.00000 0.00000 0.00000 67 3PY 0.00004 0.00015 0.00002 0.00000 0.00000 68 3PZ 0.00000 0.00002 0.00004 0.00000 0.00000 69 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 71 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 16 C 1S 0.00006 -0.00001 0.00041 0.00000 0.00029 81 2S 0.01521 0.00629 0.00116 -0.00003 -0.00198 82 2PX 0.00440 0.01327 0.00574 -0.00008 -0.00122 83 2PY 0.00766 0.00406 0.00713 -0.00005 -0.00199 84 2PZ 0.00206 0.00604 0.00720 -0.00004 -0.00122 85 3S 0.03542 0.01104 -0.00276 -0.00211 -0.00883 86 3PX -0.00122 0.00904 0.00316 -0.00185 -0.00282 87 3PY 0.00786 0.01621 0.01246 -0.00275 -0.00713 88 3PZ 0.00016 0.00985 0.01757 -0.00189 -0.00370 89 17 H 1S -0.00066 -0.00340 -0.00400 0.00000 0.00011 90 2S -0.00325 -0.00980 -0.01081 0.00012 0.00191 91 18 O 1S -0.00028 0.00001 -0.00001 0.00000 0.00002 92 2S 0.00023 -0.00005 0.00002 0.00000 0.00000 93 2PX -0.00039 -0.00006 0.00000 0.00000 -0.00022 94 2PY -0.00006 -0.00030 0.00002 0.00000 0.00012 95 2PZ 0.00002 0.00001 -0.00046 0.00000 0.00010 96 3S 0.00180 -0.00057 0.00021 -0.00008 -0.00006 97 3PX -0.00395 -0.00048 0.00002 -0.00020 -0.00198 98 3PY -0.00052 -0.00340 0.00013 0.00000 0.00127 99 3PZ 0.00017 0.00010 -0.00479 0.00002 0.00101 100 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00001 0.00000 0.00000 0.00000 0.00000 102 2PX 0.00005 0.00001 0.00000 0.00000 0.00000 103 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 3S 0.00009 0.00000 -0.00003 0.00000 -0.00005 106 3PX 0.00086 0.00014 0.00005 0.00000 0.00005 107 3PY 0.00003 -0.00007 -0.00001 0.00000 -0.00001 108 3PZ 0.00004 -0.00002 -0.00009 0.00000 0.00000 109 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 111 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00001 0.00007 -0.00002 0.00000 0.00000 113 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S -0.00004 -0.00005 0.00014 0.00000 0.00001 36 37 38 39 40 36 8 C 1S 2.04154 37 2S 0.02163 0.10942 38 2PX 0.00000 0.00000 0.31524 39 2PY 0.00000 0.00000 0.00000 0.23275 40 2PZ 0.00000 0.00000 0.00000 0.00000 0.24973 41 3S -0.07845 0.18154 0.00000 0.00000 0.00000 42 3PX 0.00000 0.00000 0.10849 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 0.11621 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.12505 45 9 H 1S -0.00115 0.01069 0.00739 0.03798 0.01708 46 2S 0.00139 0.00433 0.00504 0.02475 0.01097 47 10 H 1S -0.00124 0.01187 0.02155 0.00450 0.03828 48 2S 0.00113 0.00625 0.01406 0.00259 0.02282 49 11 C 1S 0.00000 -0.00014 -0.00094 -0.00002 0.00000 50 2S -0.00013 0.00238 0.01146 0.00021 0.00002 51 2PX -0.00096 0.01189 0.05543 0.00095 0.00051 52 2PY 0.00001 0.00004 0.00127 0.00432 0.00014 53 2PZ -0.00002 0.00018 0.00006 0.00012 0.00270 54 3S 0.00164 0.00883 0.03630 0.00108 -0.00011 55 3PX 0.00144 0.01204 0.03191 0.00060 0.00061 56 3PY 0.00009 0.00001 0.00263 0.01276 0.00029 57 3PZ -0.00012 0.00079 0.00028 0.00029 0.00508 58 12 H 1S 0.00000 -0.00002 -0.00009 -0.00001 -0.00002 59 2S 0.00015 -0.00109 -0.00216 -0.00014 -0.00052 60 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 62 2PX 0.00000 -0.00001 -0.00008 0.00000 -0.00001 63 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 64 2PZ 0.00000 0.00000 -0.00002 0.00001 0.00000 65 3S 0.00012 -0.00095 -0.00339 -0.00007 -0.00030 66 3PX 0.00019 -0.00106 -0.00348 0.00014 -0.00028 67 3PY 0.00002 -0.00007 -0.00072 -0.00002 0.00004 68 3PZ 0.00003 -0.00013 -0.00036 0.00012 0.00002 69 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00013 -0.00005 -0.00020 0.00005 71 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 -0.00001 -0.00002 -0.00007 -0.00001 86 3PX 0.00000 -0.00001 -0.00004 -0.00004 0.00000 87 3PY 0.00000 -0.00001 -0.00008 -0.00025 -0.00005 88 3PZ 0.00000 0.00001 -0.00003 -0.00003 0.00000 89 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2S 0.00000 0.00000 0.00002 -0.00005 -0.00004 91 18 O 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 3S 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3S 0.87159 42 3PX 0.00000 0.16129 43 3PY 0.00000 0.00000 0.21952 44 3PZ 0.00000 0.00000 0.00000 0.23990 45 9 H 1S 0.06675 0.00633 0.05312 0.02767 0.18307 46 2S 0.03458 0.00572 0.05454 0.02540 0.08522 47 10 H 1S 0.06498 0.02828 0.00728 0.05409 -0.00019 48 2S 0.03192 0.02637 0.00571 0.05101 -0.00424 49 11 C 1S 0.00226 0.00171 -0.00014 -0.00004 0.00000 50 2S 0.00580 0.01033 0.00051 0.00001 -0.00002 51 2PX 0.04149 0.03615 0.00080 0.00028 -0.00011 52 2PY -0.00138 0.00108 0.01416 0.00032 -0.00001 53 2PZ 0.00041 -0.00135 0.00024 0.00513 -0.00001 54 3S -0.08377 -0.00958 0.00260 0.00031 -0.00283 55 3PX 0.01656 0.01916 0.00032 0.00129 -0.00478 56 3PY -0.00569 0.00314 0.03734 0.00077 -0.00249 57 3PZ 0.00104 -0.00340 0.00063 0.00636 -0.00147 58 12 H 1S -0.00203 -0.00237 -0.00070 -0.00195 0.00000 59 2S -0.00670 -0.00402 -0.00131 -0.00529 0.00006 60 13 C 1S 0.00008 0.00027 0.00003 0.00008 0.00000 61 2S -0.00063 -0.00173 -0.00029 -0.00055 0.00000 62 2PX -0.00316 -0.00337 -0.00023 -0.00058 0.00000 63 2PY -0.00044 -0.00180 0.00009 -0.00010 0.00000 64 2PZ -0.00071 -0.00150 0.00009 0.00024 0.00000 65 3S -0.01053 -0.01530 -0.00122 -0.00345 -0.00025 66 3PX -0.00499 -0.00494 0.00022 -0.00150 -0.00001 67 3PY -0.00031 -0.00267 -0.00018 -0.00008 -0.00001 68 3PZ -0.00099 -0.00126 0.00028 0.00088 0.00000 69 14 H 1S 0.00021 0.00085 -0.00023 0.00031 0.00000 70 2S 0.00514 0.00654 -0.00029 0.00398 0.00017 71 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00001 0.00003 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 76 3S 0.00008 0.00020 -0.00001 -0.00001 0.00000 77 3PX 0.00045 0.00068 0.00001 -0.00001 0.00000 78 3PY 0.00007 0.00045 -0.00005 -0.00001 0.00000 79 3PZ 0.00015 0.00025 -0.00004 -0.00005 0.00000 80 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00001 0.00003 -0.00004 -0.00002 0.00000 82 2PX -0.00002 -0.00001 0.00000 -0.00002 0.00000 83 2PY -0.00007 -0.00006 -0.00028 -0.00007 0.00000 84 2PZ 0.00000 -0.00002 -0.00004 0.00000 0.00000 85 3S -0.00003 -0.00015 -0.00044 -0.00015 0.00000 86 3PX 0.00027 -0.00019 0.00001 -0.00006 0.00000 87 3PY -0.00021 -0.00032 -0.00272 -0.00073 0.00001 88 3PZ 0.00006 -0.00044 -0.00040 0.00011 0.00000 89 17 H 1S -0.00003 0.00002 -0.00006 -0.00006 0.00000 90 2S -0.00035 0.00035 -0.00086 -0.00068 0.00000 91 18 O 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 0.00000 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 0.00000 0.00000 97 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 98 3PY 0.00002 0.00004 0.00004 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 106 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 107 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 108 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00004 -0.00001 0.00000 0.00000 113 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 2S 0.11130 47 10 H 1S -0.00500 0.18589 48 2S -0.01175 0.08213 0.10002 49 11 C 1S 0.00012 0.00000 0.00021 2.04048 50 2S -0.00114 -0.00002 -0.00133 0.02183 0.10768 51 2PX -0.00336 -0.00012 -0.00359 0.00000 0.00000 52 2PY -0.00074 0.00000 0.00001 0.00000 0.00000 53 2PZ -0.00049 -0.00001 -0.00027 0.00000 0.00000 54 3S -0.00983 -0.00248 -0.01097 -0.08113 0.17890 55 3PX -0.01224 -0.00434 -0.01038 0.00000 0.00000 56 3PY -0.00845 -0.00001 0.00010 0.00000 0.00000 57 3PZ -0.00433 -0.00159 -0.00351 0.00000 0.00000 58 12 H 1S 0.00013 0.00000 -0.00030 -0.00134 0.01202 59 2S 0.00118 -0.00036 -0.00115 0.00007 0.00824 60 13 C 1S 0.00001 0.00000 0.00000 0.00000 -0.00008 61 2S -0.00017 0.00000 0.00001 -0.00010 0.00189 62 2PX -0.00031 0.00000 0.00008 -0.00020 0.00265 63 2PY 0.00001 0.00000 0.00001 -0.00024 0.00303 64 2PZ -0.00003 0.00000 0.00001 -0.00025 0.00336 65 3S -0.00050 0.00004 0.00096 0.00253 0.00293 66 3PX 0.00100 0.00005 0.00080 0.00171 -0.00067 67 3PY -0.00002 0.00001 0.00019 0.00071 0.00226 68 3PZ -0.00009 0.00001 0.00007 0.00085 0.00211 69 14 H 1S 0.00024 0.00000 0.00001 0.00000 -0.00002 70 2S 0.00251 0.00000 0.00006 0.00030 -0.00168 71 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00001 0.00000 0.00000 0.00000 -0.00008 77 3PX 0.00000 0.00000 -0.00001 0.00001 -0.00016 78 3PY 0.00000 0.00000 0.00000 0.00001 -0.00008 79 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00012 80 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00001 0.00000 0.00001 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 85 3S 0.00007 0.00000 0.00005 0.00008 0.00004 86 3PX 0.00005 0.00000 0.00006 0.00003 -0.00003 87 3PY 0.00030 0.00001 0.00026 0.00028 -0.00073 88 3PZ 0.00002 0.00001 0.00020 -0.00002 0.00005 89 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2S 0.00002 0.00000 -0.00001 -0.00001 -0.00008 91 18 O 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 3S 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 113 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2PX 0.30433 52 2PY 0.00000 0.25943 53 2PZ 0.00000 0.00000 0.27742 54 3S 0.00000 0.00000 0.00000 1.03002 55 3PX 0.08956 0.00000 0.00000 0.00000 0.11697 56 3PY 0.00000 0.15876 0.00000 0.00000 0.00000 57 3PZ 0.00000 0.00000 0.15458 0.00000 0.00000 58 12 H 1S 0.01046 0.01200 0.03857 0.06923 0.01581 59 2S 0.00526 0.00676 0.02171 0.04124 0.01247 60 13 C 1S -0.00024 -0.00022 -0.00025 0.00120 -0.00078 61 2S 0.00362 0.00363 0.00391 0.00782 0.00712 62 2PX 0.00291 0.00617 0.00663 0.01141 -0.00021 63 2PY 0.00771 0.00117 0.01009 0.01888 0.00368 64 2PZ 0.00792 0.01038 0.00233 0.01840 0.00363 65 3S 0.01466 0.00926 0.01143 -0.06707 0.01964 66 3PX -0.00138 0.00330 0.00142 -0.03209 -0.00565 67 3PY 0.00518 -0.00005 0.00930 -0.00421 0.00169 68 3PZ 0.00429 0.00901 -0.00081 -0.01015 0.00004 69 14 H 1S -0.00001 -0.00010 -0.00011 -0.00745 -0.00009 70 2S -0.00051 -0.00386 -0.00382 -0.04695 -0.00090 71 15 O 1S 0.00000 0.00000 0.00000 0.00001 -0.00025 72 2S 0.00000 0.00000 0.00000 0.00001 0.00022 73 2PX -0.00001 0.00000 0.00000 -0.00089 0.00009 74 2PY 0.00000 0.00000 0.00000 -0.00128 -0.00046 75 2PZ 0.00000 0.00000 0.00000 -0.00129 -0.00048 76 3S -0.00039 0.00000 -0.00006 -0.00129 0.00301 77 3PX -0.00115 -0.00016 -0.00025 -0.00797 -0.00028 78 3PY -0.00081 0.00002 -0.00043 -0.01271 -0.00366 79 3PZ -0.00074 -0.00044 -0.00001 -0.01268 -0.00369 80 16 C 1S 0.00000 0.00000 0.00000 0.00012 0.00002 81 2S 0.00000 0.00000 0.00000 -0.00037 -0.00007 82 2PX 0.00000 0.00000 0.00000 0.00001 -0.00001 83 2PY 0.00000 0.00009 0.00003 0.00032 -0.00033 84 2PZ 0.00000 0.00003 0.00001 0.00022 0.00003 85 3S 0.00000 0.00047 0.00013 -0.00604 -0.00079 86 3PX -0.00003 0.00009 0.00005 -0.00059 -0.00026 87 3PY -0.00016 0.00383 0.00139 -0.00925 -0.00174 88 3PZ 0.00005 0.00213 -0.00006 0.00291 0.00009 89 17 H 1S 0.00000 0.00000 0.00000 -0.00040 -0.00020 90 2S -0.00006 -0.00026 -0.00043 -0.00124 -0.00054 91 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00001 93 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 94 2PY 0.00000 0.00000 0.00000 -0.00006 0.00003 95 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 96 3S 0.00000 0.00000 0.00000 -0.00019 0.00017 97 3PX 0.00000 0.00000 0.00000 -0.00021 -0.00005 98 3PY -0.00001 -0.00004 0.00000 -0.00111 0.00047 99 3PZ 0.00000 0.00000 0.00000 -0.00013 0.00002 100 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 103 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 104 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 3S 0.00000 0.00000 0.00000 0.00039 0.00020 106 3PX 0.00000 0.00000 0.00000 -0.00010 0.00012 107 3PY 0.00000 -0.00001 0.00000 0.00045 0.00024 108 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00002 109 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 -0.00001 -0.00001 111 21 H 1S 0.00000 0.00000 0.00000 0.00002 0.00001 112 2S -0.00005 0.00002 -0.00001 -0.00124 -0.00055 113 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 0.00000 -0.00004 0.00001 56 57 58 59 60 56 3PY 0.39471 57 3PZ 0.00000 0.36022 58 12 H 1S 0.01768 0.05787 0.17801 59 2S 0.01443 0.05088 0.07269 0.08357 60 13 C 1S 0.00048 0.00054 0.00000 0.00024 2.03724 61 2S 0.00476 0.00445 -0.00002 -0.00168 0.01644 62 2PX 0.00839 0.00981 -0.00001 0.00006 0.00000 63 2PY -0.00143 0.01518 -0.00005 -0.00163 0.00000 64 2PZ 0.01594 -0.00211 -0.00006 -0.00159 0.00000 65 3S 0.00026 0.00147 -0.00195 -0.00839 -0.05614 66 3PX -0.00100 -0.00736 -0.00014 -0.00004 0.00000 67 3PY 0.00220 0.01079 -0.00216 -0.00589 0.00000 68 3PZ 0.01189 -0.00609 -0.00339 -0.00593 0.00000 69 14 H 1S -0.00670 -0.00777 0.00000 0.00010 -0.00112 70 2S -0.02807 -0.02841 0.00013 0.00209 0.00166 71 15 O 1S 0.00001 0.00002 0.00000 0.00001 0.00000 72 2S 0.00005 0.00007 0.00000 0.00000 -0.00001 73 2PX -0.00059 -0.00079 0.00000 -0.00017 -0.00026 74 2PY 0.00000 -0.00099 0.00000 0.00002 0.00000 75 2PZ -0.00092 0.00001 0.00000 0.00003 0.00000 76 3S 0.00103 -0.00018 -0.00001 0.00023 -0.00113 77 3PX -0.00337 -0.00527 -0.00004 -0.00173 -0.01053 78 3PY -0.00012 -0.00794 0.00001 0.00039 -0.00001 79 3PZ -0.00757 0.00049 -0.00003 0.00057 0.00000 80 16 C 1S 0.00025 0.00004 0.00000 0.00001 0.00000 81 2S -0.00129 -0.00022 0.00000 -0.00009 0.00000 82 2PX -0.00017 0.00009 0.00000 0.00000 0.00000 83 2PY 0.00491 0.00203 0.00000 0.00007 0.00000 84 2PZ 0.00259 -0.00007 0.00000 -0.00024 0.00000 85 3S -0.00244 0.00031 -0.00010 -0.00048 0.00000 86 3PX -0.00001 0.00041 -0.00001 0.00000 0.00000 87 3PY 0.02056 0.00889 -0.00078 -0.00099 0.00001 88 3PZ 0.01420 -0.00374 -0.00019 -0.00091 0.00000 89 17 H 1S -0.00126 -0.00056 0.00000 0.00003 0.00000 90 2S -0.00434 -0.00270 0.00000 0.00058 0.00003 91 18 O 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 -0.00002 0.00000 0.00000 0.00000 0.00000 94 2PY -0.00023 -0.00002 0.00000 0.00005 0.00000 95 2PZ -0.00003 0.00000 0.00000 0.00007 0.00000 96 3S -0.00019 0.00001 0.00000 0.00026 0.00000 97 3PX -0.00034 -0.00004 0.00000 0.00001 0.00000 98 3PY -0.00374 -0.00032 -0.00001 0.00073 0.00000 99 3PZ -0.00060 0.00013 0.00000 0.00096 0.00000 100 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 103 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 104 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 105 3S 0.00011 0.00021 0.00000 -0.00024 0.00000 106 3PX 0.00007 -0.00008 0.00000 -0.00002 0.00000 107 3PY -0.00024 0.00014 -0.00001 -0.00016 0.00000 108 3PZ -0.00006 0.00001 0.00000 0.00000 0.00000 109 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S -0.00001 0.00000 0.00000 0.00000 0.00000 111 21 H 1S 0.00003 0.00002 0.00000 -0.00002 0.00000 112 2S 0.00062 -0.00037 0.00003 0.00046 0.00001 113 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S -0.00009 -0.00004 0.00000 0.00003 0.00000 61 62 63 64 65 61 2S 0.13937 62 2PX 0.00000 0.33088 63 2PY 0.00000 0.00000 0.23615 64 2PZ 0.00000 0.00000 0.00000 0.25015 65 3S 0.16140 0.00000 0.00000 0.00000 0.55246 66 3PX 0.00000 0.03557 0.00000 0.00000 0.00000 67 3PY 0.00000 0.00000 0.09400 0.00000 0.00000 68 3PZ 0.00000 0.00000 0.00000 0.09658 0.00000 69 14 H 1S 0.01090 0.01470 0.02112 0.02590 0.07189 70 2S -0.00140 0.01033 0.01641 0.01994 0.06991 71 15 O 1S -0.00006 -0.00070 0.00000 0.00000 0.00315 72 2S 0.00056 0.00575 0.00000 -0.00001 -0.00725 73 2PX 0.01303 0.05413 0.00006 0.00000 0.01392 74 2PY -0.00001 0.00012 0.00477 0.00001 0.00021 75 2PZ -0.00001 0.00002 0.00001 0.00440 0.00009 76 3S -0.00008 0.02339 0.00006 -0.00001 -0.07376 77 3PX 0.05387 0.10464 0.00016 -0.00001 0.05106 78 3PY -0.00008 0.00035 0.02154 0.00003 0.00101 79 3PZ -0.00003 0.00005 0.00003 0.01843 0.00045 80 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00001 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 -0.00003 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S -0.00004 0.00000 -0.00010 0.00000 0.00029 86 3PX 0.00000 0.00000 0.00001 0.00000 0.00001 87 3PY -0.00012 -0.00002 -0.00009 0.00001 0.00013 88 3PZ 0.00000 0.00000 0.00001 -0.00004 -0.00001 89 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 90 2S -0.00012 -0.00002 -0.00005 0.00003 -0.00168 91 18 O 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 98 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 100 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 3S 0.00001 0.00002 0.00000 0.00000 0.00007 106 3PX 0.00000 0.00000 0.00001 0.00000 0.00004 107 3PY 0.00002 0.00005 -0.00001 0.00000 0.00005 108 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 112 2S -0.00021 -0.00051 -0.00004 -0.00002 -0.00026 113 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 66 67 68 69 70 66 3PX 0.08622 67 3PY 0.00000 0.17695 68 3PZ 0.00000 0.00000 0.18023 69 14 H 1S 0.02686 0.01658 0.02189 0.19635 70 2S 0.02418 0.00996 0.01240 0.11222 0.21231 71 15 O 1S 0.00509 -0.00004 -0.00002 0.00000 0.00014 72 2S -0.00237 0.00007 0.00002 -0.00001 -0.00050 73 2PX 0.00098 -0.00001 0.00000 -0.00003 -0.00295 74 2PY -0.00033 0.02242 0.00000 -0.00001 -0.00142 75 2PZ -0.00015 0.00000 0.02269 -0.00002 -0.00196 76 3S -0.03059 0.00045 0.00010 -0.00054 -0.00103 77 3PX 0.00212 -0.00004 -0.00002 -0.00219 -0.01841 78 3PY -0.00119 0.09555 0.00001 -0.00130 -0.01061 79 3PZ -0.00054 0.00001 0.09601 -0.00182 -0.01499 80 16 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 81 2S 0.00000 0.00001 0.00000 0.00000 0.00000 82 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 83 2PY -0.00002 -0.00003 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00001 -0.00001 0.00000 0.00000 85 3S -0.00005 -0.00034 -0.00002 0.00000 0.00005 86 3PX -0.00007 0.00010 0.00000 0.00000 0.00000 87 3PY -0.00011 0.00084 0.00000 0.00001 0.00035 88 3PZ 0.00000 0.00007 -0.00040 0.00000 0.00000 89 17 H 1S -0.00002 -0.00024 -0.00008 0.00000 0.00000 90 2S -0.00015 -0.00037 0.00033 -0.00002 -0.00016 91 18 O 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 0.00000 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 -0.00005 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY -0.00002 -0.00003 0.00002 0.00000 0.00000 99 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000 100 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 102 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 103 2PY 0.00001 -0.00006 0.00000 0.00000 0.00000 104 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 3S 0.00043 -0.00066 0.00000 0.00000 -0.00005 106 3PX -0.00007 0.00021 0.00000 0.00000 0.00001 107 3PY 0.00057 -0.00106 0.00000 0.00000 -0.00010 108 3PZ 0.00000 0.00000 0.00005 0.00000 0.00000 109 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S -0.00001 0.00003 0.00000 0.00000 0.00000 111 21 H 1S 0.00008 -0.00014 0.00000 0.00000 0.00000 112 2S -0.00229 0.00161 -0.00003 0.00001 0.00053 113 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 -0.00001 -0.00001 0.00000 0.00000 71 72 73 74 75 71 15 O 1S 2.05996 72 2S 0.01676 0.12899 73 2PX 0.00000 0.00000 0.38197 74 2PY 0.00000 0.00000 0.00000 0.43168 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.44447 76 3S -0.09701 0.28261 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 0.19600 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.24384 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.25196 80 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 86 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 87 3PY 0.00000 0.00000 0.00000 -0.00003 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2S 0.00000 0.00001 0.00000 0.00001 0.00001 91 18 O 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 3S 0.00000 -0.00003 -0.00003 -0.00012 0.00000 106 3PX 0.00000 0.00000 0.00000 0.00003 0.00000 107 3PY 0.00001 -0.00008 -0.00008 -0.00027 0.00000 108 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00011 0.00080 0.00098 0.00195 0.00010 113 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3S 1.43961 77 3PX 0.00000 0.40631 78 3PY 0.00000 0.00000 0.55857 79 3PZ 0.00000 0.00000 0.00000 0.57975 80 16 C 1S 0.00000 0.00000 0.00000 0.00000 2.03733 81 2S 0.00000 0.00000 0.00000 0.00000 0.01811 82 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S -0.00007 -0.00003 -0.00024 0.00000 -0.06361 86 3PX 0.00004 0.00001 0.00020 0.00000 0.00000 87 3PY -0.00004 0.00002 -0.00059 -0.00002 0.00000 88 3PZ 0.00000 0.00000 -0.00001 0.00004 0.00000 89 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00137 90 2S 0.00015 -0.00002 0.00027 0.00018 0.00214 91 18 O 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 0.00000 0.00000 0.00000 -0.00004 94 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 96 3S 0.00000 0.00000 0.00000 0.00000 -0.00010 97 3PX 0.00000 0.00000 0.00000 0.00000 -0.00371 98 3PY 0.00001 0.00000 0.00008 -0.00001 -0.00087 99 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00103 100 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PY -0.00001 -0.00001 -0.00005 0.00000 0.00000 104 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 3S -0.00099 -0.00043 -0.00207 0.00000 0.00006 106 3PX 0.00003 0.00000 0.00040 0.00000 0.00025 107 3PY -0.00224 -0.00101 -0.00361 -0.00001 0.00000 108 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 109 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00001 0.00001 0.00007 0.00000 0.00000 111 21 H 1S -0.00026 -0.00012 -0.00044 0.00000 0.00000 112 2S 0.01150 0.00636 0.01449 0.00078 0.00000 113 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00001 0.00000 0.00013 0.00000 0.00000 81 82 83 84 85 81 2S 0.13484 82 2PX 0.00000 0.28950 83 2PY 0.00000 0.00000 0.23415 84 2PZ 0.00000 0.00000 0.00000 0.26894 85 3S 0.16498 0.00000 0.00000 0.00000 0.56758 86 3PX 0.00000 0.07523 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.09651 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.10683 0.00000 89 17 H 1S 0.01310 0.00033 0.02327 0.04365 0.07317 90 2S -0.00076 0.00002 0.01493 0.02556 0.03911 91 18 O 1S -0.00003 -0.00026 -0.00004 -0.00005 0.00194 92 2S 0.00025 0.00228 0.00035 0.00048 -0.00335 93 2PX 0.00374 0.01506 0.00272 0.00416 0.00767 94 2PY 0.00094 0.00329 0.00008 0.00141 0.00049 95 2PZ 0.00100 0.00479 0.00145 0.00001 0.00083 96 3S 0.00060 0.02328 0.00200 0.00262 -0.04803 97 3PX 0.02081 0.04186 0.00848 0.01321 0.03089 98 3PY 0.00596 0.01146 -0.00079 0.00543 0.00048 99 3PZ 0.00606 0.01650 0.00563 -0.00311 0.00190 100 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 101 2S 0.00000 -0.00001 0.00000 0.00000 -0.00029 102 2PX -0.00002 -0.00018 0.00000 0.00000 -0.00216 103 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 104 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 105 3S -0.00032 -0.00187 -0.00001 0.00001 -0.00279 106 3PX -0.00148 -0.00576 0.00002 -0.00002 -0.01120 107 3PY 0.00002 -0.00001 -0.00019 0.00000 0.00017 108 3PZ -0.00001 0.00000 0.00000 -0.00027 -0.00011 109 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 110 2S 0.00003 0.00016 0.00000 0.00001 0.00072 111 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00006 112 2S -0.00005 -0.00003 -0.00007 -0.00001 -0.00026 113 22 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00007 114 2S -0.00002 -0.00004 -0.00001 0.00003 -0.00015 86 87 88 89 90 86 3PX 0.09777 87 3PY 0.00000 0.17811 88 3PZ 0.00000 0.00000 0.18988 89 17 H 1S 0.00002 0.02784 0.05218 0.19169 90 2S -0.00028 0.01952 0.03512 0.08111 0.11818 91 18 O 1S 0.00267 0.00034 0.00058 0.00000 -0.00001 92 2S -0.00603 0.00081 0.00063 0.00000 0.00031 93 2PX 0.00471 0.00002 0.00056 -0.00001 -0.00082 94 2PY 0.00311 0.00483 0.00066 -0.00001 -0.00127 95 2PZ 0.00480 0.00063 0.00363 -0.00002 -0.00253 96 3S -0.03701 0.00276 -0.00038 -0.00019 0.00502 97 3PX 0.00785 -0.00045 0.00082 -0.00045 -0.00484 98 3PY 0.01053 0.01929 0.00218 -0.00132 -0.01019 99 3PZ 0.01598 0.00213 0.01415 -0.00246 -0.02002 100 19 C 1S 0.00056 0.00001 0.00000 0.00000 -0.00001 101 2S -0.00133 -0.00001 0.00001 0.00000 -0.00012 102 2PX -0.00352 0.00000 0.00000 0.00000 -0.00032 103 2PY 0.00005 -0.00038 0.00000 0.00000 0.00006 104 2PZ -0.00003 0.00000 -0.00045 0.00000 0.00018 105 3S -0.01421 -0.00022 0.00016 -0.00029 -0.00085 106 3PX -0.01145 -0.00014 0.00005 -0.00054 -0.00075 107 3PY 0.00023 -0.00247 0.00000 -0.00001 0.00018 108 3PZ -0.00012 0.00000 -0.00272 -0.00013 0.00031 109 20 H 1S 0.00014 -0.00001 -0.00001 0.00000 -0.00001 110 2S 0.00214 -0.00007 -0.00015 0.00000 -0.00020 111 21 H 1S -0.00056 -0.00030 -0.00001 0.00000 0.00008 112 2S -0.00102 -0.00111 -0.00009 0.00005 0.00100 113 22 H 1S -0.00056 0.00000 -0.00026 0.00000 0.00024 114 2S -0.00215 0.00001 -0.00073 0.00019 0.00281 91 92 93 94 95 91 18 O 1S 2.05653 92 2S 0.01785 0.12227 93 2PX 0.00000 0.00000 0.31634 94 2PY 0.00000 0.00000 0.00000 0.47723 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.48014 96 3S -0.09433 0.27220 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.17111 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.27804 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.27862 100 19 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 101 2S -0.00001 0.00011 0.00147 0.00041 0.00035 102 2PX -0.00012 0.00123 0.00945 0.00245 0.00203 103 2PY -0.00002 0.00019 0.00202 0.00006 0.00033 104 2PZ -0.00001 0.00014 0.00153 0.00032 -0.00006 105 3S 0.00132 -0.00245 0.00641 0.00070 0.00129 106 3PX 0.00007 0.00112 0.00773 0.00264 0.00190 107 3PY -0.00002 0.00059 0.00158 0.00024 0.00061 108 3PZ -0.00001 0.00051 0.00070 0.00050 0.00102 109 20 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 110 2S 0.00006 -0.00046 -0.00120 0.00002 -0.00004 111 21 H 1S 0.00000 0.00000 -0.00001 -0.00002 0.00000 112 2S -0.00005 0.00017 -0.00055 -0.00222 0.00005 113 22 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00002 114 2S -0.00004 0.00017 -0.00083 0.00009 -0.00257 96 97 98 99 100 96 3S 1.42126 97 3PX 0.00000 0.37663 98 3PY 0.00000 0.00000 0.65795 99 3PZ 0.00000 0.00000 0.00000 0.65644 100 19 C 1S 0.00038 -0.00135 -0.00049 -0.00050 2.03672 101 2S -0.00130 0.00824 0.00336 0.00302 0.02105 102 2PX 0.01902 0.03820 0.01269 0.01082 0.00000 103 2PY 0.00173 0.00939 -0.00436 0.00153 0.00000 104 2PZ 0.00127 0.00717 0.00146 -0.00426 0.00000 105 3S -0.05386 0.01626 0.00126 0.00621 -0.07143 106 3PX 0.01539 0.01930 0.00997 0.00732 0.00000 107 3PY 0.00232 0.00555 -0.00376 0.00211 0.00000 108 3PZ 0.00239 0.00240 0.00172 0.00153 0.00000 109 20 H 1S -0.00139 -0.00231 0.00003 -0.00008 -0.00119 110 2S -0.00791 -0.00948 0.00015 -0.00036 0.00114 111 21 H 1S -0.00036 -0.00076 -0.00297 0.00012 -0.00124 112 2S 0.00269 -0.00363 -0.01813 0.00046 0.00315 113 22 H 1S -0.00038 -0.00099 0.00013 -0.00261 -0.00108 114 2S 0.00238 -0.00606 0.00090 -0.02162 0.00194 101 102 103 104 105 101 2S 0.10762 102 2PX 0.00000 0.20289 103 2PY 0.00000 0.00000 0.31600 104 2PZ 0.00000 0.00000 0.00000 0.29681 105 3S 0.18166 0.00000 0.00000 0.00000 0.80468 106 3PX 0.00000 0.07675 0.00000 0.00000 0.00000 107 3PY 0.00000 0.00000 0.13316 0.00000 0.00000 108 3PZ 0.00000 0.00000 0.00000 0.11499 0.00000 109 20 H 1S 0.01204 0.03024 0.01513 0.02085 0.05577 110 2S 0.00739 0.01674 0.01026 0.01383 0.01823 111 21 H 1S 0.01117 -0.00004 0.06599 0.00157 0.07041 112 2S 0.00062 -0.00003 0.03236 0.00102 -0.00914 113 22 H 1S 0.01048 0.00051 0.00378 0.06058 0.05448 114 2S 0.00283 0.00017 0.00299 0.04395 0.00812 106 107 108 109 110 106 3PX 0.11068 107 3PY 0.00000 0.21347 108 3PZ 0.00000 0.00000 0.16739 109 20 H 1S 0.04174 0.02068 0.02633 0.19156 110 2S 0.03523 0.02171 0.02635 0.08607 0.10506 111 21 H 1S -0.00013 0.08859 0.00189 -0.00019 -0.00505 112 2S -0.00016 0.05137 0.00167 -0.00444 -0.01040 113 22 H 1S -0.00017 0.00483 0.07531 -0.00020 -0.00521 114 2S -0.00063 0.00595 0.07553 -0.00630 -0.01737 111 112 113 114 111 21 H 1S 0.18746 112 2S 0.06668 0.11986 113 22 H 1S -0.00023 -0.00576 0.19232 114 2S -0.00691 -0.01699 0.10032 0.15385 Gross orbital populations: 1 1 1 C 1S 1.98910 2 2S 0.36620 3 2PX 0.55348 4 2PY 0.52326 5 2PZ 0.49898 6 3S 1.07455 7 3PX 0.55848 8 3PY 0.40405 9 3PZ 0.53086 10 2 H 1S 0.47463 11 2S 0.29372 12 3 H 1S 0.47468 13 2S 0.30082 14 4 C 1S 1.98833 15 2S 0.39974 16 2PX 0.60614 17 2PY 0.52968 18 2PZ 0.46289 19 3S 0.90321 20 3PX 0.39790 21 3PY 0.36879 22 3PZ 0.51236 23 5 H 1S 0.47910 24 2S 0.27920 25 6 C 1S 1.98797 26 2S 0.39259 27 2PX 0.61458 28 2PY 0.53770 29 2PZ 0.51049 30 3S 0.90030 31 3PX 0.23329 32 3PY 0.55627 33 3PZ 0.62026 34 7 H 1S 0.47120 35 2S 0.27042 36 8 C 1S 1.98902 37 2S 0.37400 38 2PX 0.60083 39 2PY 0.45412 40 2PZ 0.48617 41 3S 1.06589 42 3PX 0.35377 43 3PY 0.51752 44 3PZ 0.54678 45 9 H 1S 0.47298 46 2S 0.28838 47 10 H 1S 0.47829 48 2S 0.27762 49 11 C 1S 1.98871 50 2S 0.37082 51 2PX 0.58802 52 2PY 0.49780 53 2PZ 0.53796 54 3S 0.99023 55 3PX 0.29641 56 3PY 0.61307 57 3PZ 0.58205 58 12 H 1S 0.46653 59 2S 0.26985 60 13 C 1S 1.98754 61 2S 0.42549 62 2PX 0.61874 63 2PY 0.44816 64 2PZ 0.47140 65 3S 0.73798 66 3PX 0.09008 67 3PY 0.43142 68 3PZ 0.42989 69 14 H 1S 0.49060 70 2S 0.34279 71 15 O 1S 1.98698 72 2S 0.42567 73 2PX 0.65538 74 2PY 0.70016 75 2PZ 0.71897 76 3S 1.55277 77 3PX 0.76848 78 3PY 0.89149 79 3PZ 0.90639 80 16 C 1S 1.98804 81 2S 0.41791 82 2PX 0.56089 83 2PY 0.44033 84 2PZ 0.50378 85 3S 0.78256 86 3PX 0.13863 87 3PY 0.41504 88 3PZ 0.45371 89 17 H 1S 0.48579 90 2S 0.25250 91 18 O 1S 1.98621 92 2S 0.40881 93 2PX 0.55202 94 2PY 0.77338 95 2PZ 0.77801 96 3S 1.51946 97 3PX 0.72575 98 3PY 0.97208 99 3PZ 0.97187 100 19 C 1S 1.98767 101 2S 0.36875 102 2PX 0.41689 103 2PY 0.59019 104 2PZ 0.56084 105 3S 1.06640 106 3PX 0.30040 107 3PY 0.53955 108 3PZ 0.49716 109 20 H 1S 0.48449 110 2S 0.28747 111 21 H 1S 0.47430 112 2S 0.24156 113 22 H 1S 0.48543 114 2S 0.31975 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.471342 0.398637 0.387920 0.410878 -0.038692 -0.097896 2 H 0.398637 0.465909 -0.022789 -0.052147 0.001837 0.000067 3 H 0.387920 -0.022789 0.464249 -0.046640 -0.002882 0.003436 4 C 0.410878 -0.052147 -0.046640 5.247512 0.402154 0.400144 5 H -0.038692 0.001837 -0.002882 0.402154 0.433075 -0.038841 6 C -0.097896 0.000067 0.003436 0.400144 -0.038841 5.343701 7 H 0.001749 0.000029 -0.000028 -0.030294 -0.001831 0.394858 8 C 0.082499 -0.020045 -0.009199 -0.044158 0.000751 -0.017776 9 H -0.026335 -0.001711 -0.000058 0.000849 -0.000022 0.000196 10 H -0.023165 0.001038 0.000162 -0.006706 0.000153 0.001228 11 C -0.053649 -0.007139 0.001345 -0.025128 -0.000032 -0.005079 12 H 0.001197 0.000010 -0.000013 0.000142 0.000003 -0.004625 13 C 0.001126 0.000529 -0.000020 -0.000068 0.000000 0.000525 14 H -0.000612 0.000538 -0.000001 -0.000020 0.000000 -0.000024 15 O 0.000012 -0.000004 0.000000 0.000002 0.000000 0.000018 16 C -0.016148 0.000713 0.000049 -0.094773 0.002609 0.473580 17 H 0.000060 0.002882 -0.000026 0.005254 0.000036 -0.059647 18 O 0.000031 -0.000005 0.000000 0.002152 -0.000011 -0.042533 19 C 0.000006 -0.000003 0.000000 -0.000137 0.000001 0.002249 20 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000007 21 H -0.000006 0.000004 0.000000 0.000013 0.000000 -0.000064 22 H 0.000000 -0.000001 0.000000 0.000005 0.000000 -0.000063 7 8 9 10 11 12 1 C 0.001749 0.082499 -0.026335 -0.023165 -0.053649 0.001197 2 H 0.000029 -0.020045 -0.001711 0.001038 -0.007139 0.000010 3 H -0.000028 -0.009199 -0.000058 0.000162 0.001345 -0.000013 4 C -0.030294 -0.044158 0.000849 -0.006706 -0.025128 0.000142 5 H -0.001831 0.000751 -0.000022 0.000153 -0.000032 0.000003 6 C 0.394858 -0.017776 0.000196 0.001228 -0.005079 -0.004625 7 H 0.411939 -0.000028 0.000001 0.000007 0.000459 0.000066 8 C -0.000028 5.389919 0.392576 0.391441 0.310789 -0.028253 9 H 0.000001 0.392576 0.464812 -0.021185 -0.052173 0.001376 10 H 0.000007 0.391441 -0.021185 0.450164 -0.038283 -0.001817 11 C 0.000459 0.310789 -0.052173 -0.038283 5.936275 0.393330 12 H 0.000066 -0.028253 0.001376 -0.001817 0.393330 0.406971 13 C -0.000004 -0.070580 -0.000369 0.002232 0.195408 -0.032631 14 H 0.000000 0.016186 0.002921 0.000059 -0.136152 0.002319 15 O 0.000000 0.002233 0.000009 -0.000015 -0.074505 -0.000719 16 C -0.037427 -0.006680 0.000455 0.000609 0.038372 -0.003707 17 H 0.002139 -0.001749 0.000022 -0.000009 -0.012075 0.000606 18 O -0.000014 0.000148 -0.000001 -0.000003 -0.006528 0.002069 19 C -0.000005 -0.000005 0.000000 0.000000 0.001523 -0.000448 20 H -0.000009 0.000000 0.000000 0.000000 -0.000027 -0.000001 21 H 0.000002 0.000027 0.000001 0.000001 -0.001509 0.000472 22 H 0.000008 0.000002 0.000000 0.000000 -0.000159 0.000029 13 14 15 16 17 18 1 C 0.001126 -0.000612 0.000012 -0.016148 0.000060 0.000031 2 H 0.000529 0.000538 -0.000004 0.000713 0.002882 -0.000005 3 H -0.000020 -0.000001 0.000000 0.000049 -0.000026 0.000000 4 C -0.000068 -0.000020 0.000002 -0.094773 0.005254 0.002152 5 H 0.000000 0.000000 0.000000 0.002609 0.000036 -0.000011 6 C 0.000525 -0.000024 0.000018 0.473580 -0.059647 -0.042533 7 H -0.000004 0.000000 0.000000 -0.037427 0.002139 -0.000014 8 C -0.070580 0.016186 0.002233 -0.006680 -0.001749 0.000148 9 H -0.000369 0.002921 0.000009 0.000455 0.000022 -0.000001 10 H 0.002232 0.000059 -0.000015 0.000609 -0.000009 -0.000003 11 C 0.195408 -0.136152 -0.074505 0.038372 -0.012075 -0.006528 12 H -0.032631 0.002319 -0.000719 -0.003707 0.000606 0.002069 13 C 4.685331 0.372104 0.491603 -0.000026 -0.002308 -0.000054 14 H 0.372104 0.633094 -0.057653 0.000411 -0.000182 0.000000 15 O 0.491603 -0.057653 8.219645 -0.000721 0.000600 0.000073 16 C -0.000026 0.000411 -0.000721 4.794244 0.367535 0.248498 17 H -0.002308 -0.000182 0.000600 0.367535 0.472084 -0.038799 18 O -0.000054 0.000000 0.000073 0.248498 -0.038799 8.411773 19 C -0.000325 -0.000139 -0.010547 -0.062177 -0.002290 0.190427 20 H 0.000027 0.000000 0.000088 0.003006 -0.000206 -0.022994 21 H -0.001781 0.000537 0.036026 -0.003575 0.001130 -0.025198 22 H -0.000029 0.000002 0.000146 -0.003954 0.003230 -0.031451 19 20 21 22 1 C 0.000006 0.000000 -0.000006 0.000000 2 H -0.000003 0.000000 0.000004 -0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000137 0.000001 0.000013 0.000005 5 H 0.000001 0.000000 0.000000 0.000000 6 C 0.002249 0.000007 -0.000064 -0.000063 7 H -0.000005 -0.000009 0.000002 0.000008 8 C -0.000005 0.000000 0.000027 0.000002 9 H 0.000000 0.000000 0.000001 0.000000 10 H 0.000000 0.000000 0.000001 0.000000 11 C 0.001523 -0.000027 -0.001509 -0.000159 12 H -0.000448 -0.000001 0.000472 0.000029 13 C -0.000325 0.000027 -0.001781 -0.000029 14 H -0.000139 0.000000 0.000537 0.000002 15 O -0.010547 0.000088 0.036026 0.000146 16 C -0.062177 0.003006 -0.003575 -0.003954 17 H -0.002290 -0.000206 0.001130 0.003230 18 O 0.190427 -0.022994 -0.025198 -0.031451 19 C 5.168614 0.372456 0.319064 0.349584 20 H 0.372456 0.468760 -0.020068 -0.029085 21 H 0.319064 -0.020068 0.440676 -0.029893 22 H 0.349584 -0.029085 -0.029893 0.546806 Mulliken atomic charges: 1 1 C -0.498954 2 H 0.231650 3 H 0.224498 4 C -0.169034 5 H 0.241693 6 C -0.353459 7 H 0.258384 8 C -0.388099 9 H 0.238637 10 H 0.244090 11 C -0.465064 12 H 0.263624 13 C 0.359311 14 H 0.166610 15 O -0.606291 16 C 0.299108 17 H 0.261712 18 O -0.687581 19 C -0.327846 20 H 0.228046 21 H 0.284142 22 H 0.194824 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042806 4 C 0.072659 6 C -0.095076 8 C 0.094628 11 C -0.201440 13 C 0.525921 15 O -0.606291 16 C 0.560820 18 O -0.687581 19 C 0.379166 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1611.4291 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8024 Y= -1.0489 Z= 0.9804 Tot= 3.1488 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.9851 YY= -67.3947 ZZ= -60.7527 XY= -7.7130 XZ= 2.2052 YZ= 1.2484 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7258 YY= -5.6839 ZZ= 0.9581 XY= -7.7130 XZ= 2.2052 YZ= 1.2484 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.2164 YYY= 0.0742 ZZZ= -0.0514 XYY= -14.3169 XXY= -19.4880 XXZ= -3.6203 XZZ= 6.7087 YZZ= 0.6118 YYZ= -1.3930 XYZ= -8.6234 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1041.3910 YYYY= -825.7687 ZZZZ= -157.7316 XXXY= -56.1335 XXXZ= 6.9782 YYYX= -21.7161 YYYZ= 23.0354 ZZZX= 6.2250 ZZZY= 9.2081 XXYY= -346.2118 XXZZ= -217.2490 YYZZ= -164.1871 XXYZ= 5.2348 YYXZ= 4.4922 ZZXY= -3.7710 N-N= 5.288965040729D+02 E-N=-2.126802700163D+03 KE= 4.559318528708D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.491910 28.926398 2 O -20.425846 28.929284 3 O -11.278370 15.876860 4 O -11.254604 15.871157 5 O -11.218828 15.874523 6 O -11.200624 15.879443 7 O -11.197878 15.874296 8 O -11.183613 15.877614 9 O -11.167257 15.871162 10 O -11.151604 15.875111 11 O -1.410937 2.547486 12 O -1.367564 2.672503 13 O -1.122666 1.478368 14 O -1.057034 1.543085 15 O -1.012412 1.579794 16 O -0.939602 1.549038 17 O -0.871895 1.611702 18 O -0.854985 1.464197 19 O -0.775563 1.282278 20 O -0.754660 1.302177 21 O -0.706771 1.346060 22 O -0.666609 1.259839 23 O -0.649149 1.373662 24 O -0.644543 1.458761 25 O -0.632199 1.372462 26 O -0.626494 1.498912 27 O -0.588659 1.384398 28 O -0.560257 1.651385 29 O -0.551668 1.286517 30 O -0.534274 1.281322 31 O -0.528960 1.274816 32 O -0.526953 1.299722 33 O -0.504289 1.573058 34 O -0.482144 1.883275 35 O -0.463718 1.415924 36 O -0.392607 2.088130 37 O -0.340769 1.252805 38 O -0.274443 1.378403 39 V 0.073300 1.459245 40 V 0.169333 1.455213 41 V 0.216069 1.363059 42 V 0.260926 1.069408 43 V 0.268867 1.079444 44 V 0.288869 1.060436 45 V 0.300739 1.050310 46 V 0.309780 1.128065 47 V 0.326307 1.637115 48 V 0.334076 1.192443 49 V 0.343696 1.145466 50 V 0.355606 1.326958 51 V 0.362523 1.161867 52 V 0.377737 1.146947 53 V 0.394807 1.299758 54 V 0.412904 1.250203 55 V 0.422492 1.308766 56 V 0.467356 1.541626 57 V 0.528085 2.141085 58 V 0.534921 1.921051 59 V 0.563315 1.564232 60 V 0.600318 1.781011 61 V 0.624801 2.064326 62 V 0.669353 1.769167 63 V 0.854035 2.316514 64 V 0.891877 2.222705 65 V 0.924466 2.405807 66 V 0.926563 2.236608 67 V 0.944584 2.586715 68 V 0.950001 2.469010 69 V 0.969056 2.622228 70 V 1.000799 2.610214 71 V 1.019852 2.701607 72 V 1.032883 2.682778 73 V 1.041472 2.533180 74 V 1.061577 2.594426 75 V 1.080925 2.769640 76 V 1.088552 2.805960 77 V 1.107321 2.861335 78 V 1.137113 3.057345 79 V 1.165507 2.815989 80 V 1.194126 3.016115 81 V 1.205197 3.032755 82 V 1.262482 2.943357 83 V 1.297142 3.351261 84 V 1.301411 3.203422 85 V 1.309976 3.255035 86 V 1.322401 3.060609 87 V 1.332370 3.149718 88 V 1.363942 3.199188 89 V 1.377131 3.177754 90 V 1.397971 3.128305 91 V 1.400838 3.214851 92 V 1.429978 3.065836 93 V 1.443295 3.049778 94 V 1.472694 2.840031 95 V 1.498766 2.840048 96 V 1.572899 3.019596 97 V 1.582786 2.751069 98 V 1.671004 2.989075 99 V 1.721855 3.028872 100 V 1.784035 3.083671 101 V 1.894421 3.893674 102 V 1.923629 3.649942 103 V 1.929574 4.473316 104 V 1.954971 4.874149 105 V 1.965760 4.479499 106 V 2.048464 4.337463 107 V 2.105822 4.513319 108 V 2.222300 4.492837 109 V 2.290286 3.586015 110 V 2.375685 3.657475 111 V 2.464163 5.546648 112 V 2.653491 3.736040 113 V 3.532014 6.744172 114 V 3.606773 6.657509 Total kinetic energy from orbitals= 4.559318528708D+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: Title Card Required Storage needed: 40576 in NPA, 52819 in NBO ( 33552941 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99870 -11.02304 2 C 1 S Val( 2S) 1.05607 -0.26992 3 C 1 S Ryd( 3S) 0.00143 2.12084 4 C 1 px Val( 2p) 1.23401 -0.08577 5 C 1 px Ryd( 3p) 0.00496 1.30504 6 C 1 py Val( 2p) 1.07429 -0.07667 7 C 1 py Ryd( 3p) 0.00497 1.00091 8 C 1 pz Val( 2p) 1.12703 -0.08343 9 C 1 pz Ryd( 3p) 0.00345 1.07605 10 H 2 S Val( 1S) 0.76296 0.16256 11 H 2 S Ryd( 2S) 0.00098 0.99706 12 H 3 S Val( 1S) 0.75847 0.17164 13 H 3 S Ryd( 2S) 0.00079 0.92856 14 C 4 S Cor( 1S) 1.99856 -11.01583 15 C 4 S Val( 2S) 0.93808 -0.17919 16 C 4 S Ryd( 3S) 0.00083 1.85454 17 C 4 px Val( 2p) 1.15560 -0.05217 18 C 4 px Ryd( 3p) 0.00474 1.22848 19 C 4 py Val( 2p) 1.03381 -0.05055 20 C 4 py Ryd( 3p) 0.00471 1.14703 21 C 4 pz Val( 2p) 1.01202 -0.06647 22 C 4 pz Ryd( 3p) 0.00350 1.14663 23 H 5 S Val( 1S) 0.76062 0.18004 24 H 5 S Ryd( 2S) 0.00082 0.87732 25 C 6 S Cor( 1S) 1.99849 -10.98670 26 C 6 S Val( 2S) 0.93676 -0.16322 27 C 6 S Ryd( 3S) 0.00116 1.83182 28 C 6 px Val( 2p) 1.08834 -0.05210 29 C 6 px Ryd( 3p) 0.00798 1.06894 30 C 6 py Val( 2p) 1.18697 -0.08117 31 C 6 py Ryd( 3p) 0.00387 1.26766 32 C 6 pz Val( 2p) 1.17963 -0.08628 33 C 6 pz Ryd( 3p) 0.00398 1.23882 34 H 7 S Val( 1S) 0.74204 0.20596 35 H 7 S Ryd( 2S) 0.00134 0.89752 36 C 8 S Cor( 1S) 1.99863 -11.03884 37 C 8 S Val( 2S) 1.05523 -0.27342 38 C 8 S Ryd( 3S) 0.00158 2.08237 39 C 8 px Val( 2p) 1.13531 -0.08381 40 C 8 px Ryd( 3p) 0.00361 0.99910 41 C 8 py Val( 2p) 1.04960 -0.06321 42 C 8 py Ryd( 3p) 0.00349 1.17927 43 C 8 pz Val( 2p) 1.11510 -0.06904 44 C 8 pz Ryd( 3p) 0.00453 1.22269 45 H 9 S Val( 1S) 0.76036 0.15805 46 H 9 S Ryd( 2S) 0.00130 0.97229 47 H 10 S Val( 1S) 0.75197 0.18483 48 H 10 S Ryd( 2S) 0.00087 0.93113 49 C 11 S Cor( 1S) 1.99847 -10.98184 50 C 11 S Val( 2S) 0.99197 -0.22292 51 C 11 S Ryd( 3S) 0.00136 2.03295 52 C 11 px Val( 2p) 1.10189 -0.05716 53 C 11 px Ryd( 3p) 0.00678 1.19588 54 C 11 py Val( 2p) 1.18337 -0.08528 55 C 11 py Ryd( 3p) 0.00492 1.25572 56 C 11 pz Val( 2p) 1.22334 -0.07505 57 C 11 pz Ryd( 3p) 0.00432 1.30486 58 H 12 S Val( 1S) 0.73692 0.22428 59 H 12 S Ryd( 2S) 0.00149 0.95602 60 C 13 S Cor( 1S) 1.99894 -11.10846 61 C 13 S Val( 2S) 0.91505 -0.18773 62 C 13 S Ryd( 3S) 0.00434 1.63954 63 C 13 px Val( 2p) 0.81373 0.05692 64 C 13 px Ryd( 3p) 0.02111 1.08521 65 C 13 py Val( 2p) 0.90569 -0.02813 66 C 13 py Ryd( 3p) 0.00350 1.07208 67 C 13 pz Val( 2p) 0.93654 -0.02925 68 C 13 pz Ryd( 3p) 0.00339 1.07890 69 H 14 S Val( 1S) 0.85807 0.10185 70 H 14 S Ryd( 2S) 0.00349 0.95401 71 O 15 S Cor( 1S) 1.99965 -20.09537 72 O 15 S Val( 2S) 1.70318 -1.17512 73 O 15 S Ryd( 3S) 0.00020 3.49147 74 O 15 px Val( 2p) 1.59652 -0.39132 75 O 15 px Ryd( 3p) 0.00025 1.98666 76 O 15 py Val( 2p) 1.64373 -0.33659 77 O 15 py Ryd( 3p) 0.00104 2.04888 78 O 15 pz Val( 2p) 1.67197 -0.34619 79 O 15 pz Ryd( 3p) 0.00125 1.98259 80 C 16 S Cor( 1S) 1.99844 -11.13277 81 C 16 S Val( 2S) 0.93796 -0.21263 82 C 16 S Ryd( 3S) 0.00218 1.85344 83 C 16 px Val( 2p) 0.83137 -0.00430 84 C 16 px Ryd( 3p) 0.00493 1.10637 85 C 16 py Val( 2p) 0.90409 -0.04762 86 C 16 py Ryd( 3p) 0.00597 1.19879 87 C 16 pz Val( 2p) 1.00510 -0.05757 88 C 16 pz Ryd( 3p) 0.00382 1.18720 89 H 17 S Val( 1S) 0.78197 0.14413 90 H 17 S Ryd( 2S) 0.00179 0.97576 91 O 18 S Cor( 1S) 1.99965 -20.22184 92 O 18 S Val( 2S) 1.60160 -1.14919 93 O 18 S Ryd( 3S) 0.00015 3.43923 94 O 18 px Val( 2p) 1.37294 -0.34005 95 O 18 px Ryd( 3p) 0.00073 2.33870 96 O 18 py Val( 2p) 1.79317 -0.46130 97 O 18 py Ryd( 3p) 0.00157 1.97392 98 O 18 pz Val( 2p) 1.80441 -0.46640 99 O 18 pz Ryd( 3p) 0.00158 1.97232 100 C 19 S Cor( 1S) 1.99868 -11.09191 101 C 19 S Val( 2S) 1.11145 -0.30535 102 C 19 S Ryd( 3S) 0.00058 1.97651 103 C 19 px Val( 2p) 0.80416 -0.01240 104 C 19 px Ryd( 3p) 0.00169 1.05207 105 C 19 py Val( 2p) 1.20478 -0.08995 106 C 19 py Ryd( 3p) 0.00125 1.00631 107 C 19 pz Val( 2p) 1.16890 -0.08171 108 C 19 pz Ryd( 3p) 0.00132 1.01103 109 H 20 S Val( 1S) 0.77957 0.15616 110 H 20 S Ryd( 2S) 0.00057 0.90397 111 H 21 S Val( 1S) 0.75109 0.19471 112 H 21 S Ryd( 2S) 0.00467 1.04386 113 H 22 S Val( 1S) 0.80644 0.12264 114 H 22 S Ryd( 2S) 0.00139 0.93416 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 8 1 low occupancy (<1.9990e) core orbital found on C 11 1 low occupancy (<1.9990e) core orbital found on C 13 1 low occupancy (<1.9990e) core orbital found on C 16 1 low occupancy (<1.9990e) core orbital found on C 19 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.50492 1.99870 4.49140 0.01481 6.50492 H 2 0.23606 0.00000 0.76296 0.00098 0.76394 H 3 0.24074 0.00000 0.75847 0.00079 0.75926 C 4 -0.15186 1.99856 4.13951 0.01378 6.15186 H 5 0.23856 0.00000 0.76062 0.00082 0.76144 C 6 -0.40717 1.99849 4.39169 0.01700 6.40717 H 7 0.25662 0.00000 0.74204 0.00134 0.74338 C 8 -0.36708 1.99863 4.35524 0.01321 6.36708 H 9 0.23834 0.00000 0.76036 0.00130 0.76166 H 10 0.24715 0.00000 0.75197 0.00087 0.75285 C 11 -0.51642 1.99847 4.50057 0.01738 6.51642 H 12 0.26159 0.00000 0.73692 0.00149 0.73841 C 13 0.39770 1.99894 3.57101 0.03234 5.60230 H 14 0.13844 0.00000 0.85807 0.00349 0.86156 O 15 -0.61778 1.99965 6.61540 0.00273 8.61778 C 16 0.30615 1.99844 3.67852 0.01689 5.69385 H 17 0.21624 0.00000 0.78197 0.00179 0.78376 O 18 -0.57582 1.99965 6.57213 0.00403 8.57582 C 19 -0.29282 1.99868 4.28930 0.00484 6.29282 H 20 0.21986 0.00000 0.77957 0.00057 0.78014 H 21 0.24424 0.00000 0.75109 0.00467 0.75576 H 22 0.19218 0.00000 0.80644 0.00139 0.80782 ======================================================================= * Total * 0.00000 19.98822 55.85526 0.15652 76.00000 Natural Population -------------------------------------------------------- Core 19.98822 ( 99.9411% of 20) Valence 55.85526 ( 99.7415% of 56) Natural Minimal Basis 75.84348 ( 99.7941% of 76) Natural Rydberg Basis 0.15652 ( 0.2059% of 76) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.06)2p( 3.44)3p( 0.01) H 2 1S( 0.76) H 3 1S( 0.76) C 4 [core]2S( 0.94)2p( 3.20)3p( 0.01) H 5 1S( 0.76) C 6 [core]2S( 0.94)2p( 3.45)3p( 0.02) H 7 1S( 0.74) C 8 [core]2S( 1.06)2p( 3.30)3p( 0.01) H 9 1S( 0.76) H 10 1S( 0.75) C 11 [core]2S( 0.99)2p( 3.51)3p( 0.02) H 12 1S( 0.74) C 13 [core]2S( 0.92)2p( 2.66)3p( 0.03) H 14 1S( 0.86) O 15 [core]2S( 1.70)2p( 4.91) C 16 [core]2S( 0.94)2p( 2.74)3p( 0.01) H 17 1S( 0.78) O 18 [core]2S( 1.60)2p( 4.97) C 19 [core]2S( 1.11)2p( 3.18) H 20 1S( 0.78) H 21 1S( 0.75) H 22 1S( 0.81) 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 72.96115 3.03885 10 22 0 6 3 4 0.50 2(2) 1.90 72.96115 3.03885 10 22 0 6 3 4 0.50 3(1) 1.80 72.82346 3.17654 10 21 0 7 3 4 0.50 4(2) 1.80 72.82346 3.17654 10 21 0 7 3 4 0.50 5(1) 1.70 72.82346 3.17654 10 21 0 7 3 4 0.50 6(2) 1.70 72.82346 3.17654 10 21 0 7 3 4 0.50 7(1) 1.60 74.39577 1.60423 10 24 0 4 0 4 0.50 8(2) 1.60 73.97004 2.02996 10 23 0 5 1 4 0.46 9(3) 1.60 73.97381 2.02619 10 23 0 5 1 4 0.39 10(4) 1.60 74.39577 1.60423 10 24 0 4 0 4 0.50 11(5) 1.60 73.97004 2.02996 10 23 0 5 1 4 0.46 12(6) 1.60 73.97381 2.02619 10 23 0 5 1 4 0.39 13(7) 1.60 74.39577 1.60423 10 24 0 4 0 4 0.50 14(8) 1.60 73.97004 2.02996 10 23 0 5 1 4 0.46 15(9) 1.60 73.97381 2.02619 10 23 0 5 1 4 0.39 16(1) 1.50 74.39577 1.60423 10 24 0 4 0 4 0.50 17(2) 1.50 74.26376 1.73624 10 24 0 4 0 4 0.46 18(3) 1.50 73.97381 2.02619 10 23 0 5 1 4 0.39 19(4) 1.50 74.39577 1.60423 10 24 0 4 0 4 0.50 20(5) 1.50 74.26376 1.73624 10 24 0 4 0 4 0.46 21(6) 1.50 73.97381 2.02619 10 23 0 5 1 4 0.39 22(7) 1.50 74.39577 1.60423 10 24 0 4 0 4 0.50 23(8) 1.50 74.26376 1.73624 10 24 0 4 0 4 0.46 24(9) 1.50 73.97381 2.02619 10 23 0 5 1 4 0.39 25(1) 1.60 74.39577 1.60423 10 24 0 4 0 4 0.50 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 8 1 low occupancy (<1.9990e) core orbital found on C 11 1 low occupancy (<1.9990e) core orbital found on C 13 1 low occupancy (<1.9990e) core orbital found on C 16 1 low occupancy (<1.9990e) core orbital found on C 19 -------------------------------------------------------- Core 19.98820 ( 99.941% of 20) Valence Lewis 54.40756 ( 97.156% of 56) ================== ============================ Total Lewis 74.39577 ( 97.889% of 76) ----------------------------------------------------- Valence non-Lewis 1.49913 ( 1.973% of 76) Rydberg non-Lewis 0.10511 ( 0.138% of 76) ================== ============================ Total non-Lewis 1.60423 ( 2.111% of 76) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97623) BD ( 1) C 1 - H 2 ( 61.76%) 0.7859* C 1 s( 32.02%)p 2.12( 67.98%) 0.0000 0.5658 -0.0086 0.5559 -0.0214 0.2974 0.0049 0.5304 0.0233 ( 38.24%) 0.6184* H 2 s(100.00%) 1.0000 0.0007 2. (1.98847) BD ( 1) C 1 - H 3 ( 62.04%) 0.7877* C 1 s( 30.06%)p 2.33( 69.94%) 0.0000 -0.5482 0.0053 0.7898 -0.0029 -0.2559 -0.0077 -0.0987 -0.0178 ( 37.96%) 0.6161* H 3 s(100.00%) -1.0000 -0.0004 3. (1.98546) BD ( 1) C 1 - C 4 ( 49.56%) 0.7040* C 1 s( 33.22%)p 2.01( 66.78%) 0.0003 0.5759 0.0234 0.1189 -0.0072 -0.7391 -0.0500 -0.3234 -0.0133 ( 50.44%) 0.7102* C 4 s( 35.45%)p 1.82( 64.55%) 0.0001 0.5953 0.0072 -0.1347 -0.0299 0.6407 0.0172 0.4644 0.0078 4. (1.61133) BD ( 2) C 1 - C 4 ( 55.42%) 0.7444* C 1 s( 4.62%)p20.64( 95.38%) -0.0009 -0.2145 0.0132 -0.2289 0.0112 -0.5448 0.0312 0.7762 -0.0320 ( 44.58%) 0.6677* C 4 s( 0.01%)p 1.00( 99.99%) 0.0002 -0.0077 -0.0019 -0.1420 0.0068 -0.5953 0.0164 0.7903 -0.0229 5. (1.98152) BD ( 1) C 4 - H 5 ( 61.95%) 0.7871* C 4 s( 29.11%)p 2.44( 70.89%) -0.0003 0.5393 -0.0153 -0.6567 0.0098 -0.3604 0.0037 -0.3841 0.0112 ( 38.05%) 0.6169* H 5 s(100.00%) 1.0000 0.0006 6. (1.97849) BD ( 1) C 4 - C 6 ( 49.81%) 0.7058* C 4 s( 35.47%)p 1.82( 64.53%) 0.0001 0.5955 0.0107 0.7272 0.0137 -0.3219 -0.0321 -0.1061 -0.0192 ( 50.19%) 0.7084* C 6 s( 35.86%)p 1.79( 64.14%) 0.0000 0.5987 0.0091 -0.7229 -0.0393 0.2543 -0.0137 0.2286 -0.0129 7. (1.97679) BD ( 1) C 6 - H 7 ( 62.84%) 0.7927* C 6 s( 30.19%)p 2.31( 69.81%) -0.0003 0.5492 -0.0184 0.0604 -0.0045 -0.6162 0.0077 -0.5608 0.0123 ( 37.16%) 0.6096* H 7 s(100.00%) 1.0000 0.0013 8. (1.98225) BD ( 1) C 6 - C 16 ( 50.37%) 0.7097* C 6 s( 33.99%)p 1.94( 66.01%) 0.0001 0.5828 0.0138 0.6855 0.0453 0.3345 -0.0025 0.2761 -0.0030 ( 49.63%) 0.7045* C 16 s( 40.48%)p 1.47( 59.52%) 0.0001 0.6360 0.0156 -0.6433 -0.0135 -0.3567 -0.0267 -0.2305 -0.0082 9. (1.68086) BD ( 2) C 6 - C 16 ( 61.55%) 0.7845* C 6 s( 0.02%)p99.99( 99.98%) -0.0006 -0.0136 0.0007 -0.0129 0.0001 0.6654 -0.0242 -0.7455 0.0253 ( 38.45%) 0.6201* C 16 s( 0.48%)p99.99( 99.52%) 0.0011 0.0692 -0.0067 -0.0853 -0.0008 0.7205 -0.0301 -0.6837 0.0226 10. (1.97582) BD ( 1) C 8 - H 9 ( 61.93%) 0.7869* C 8 s( 30.80%)p 2.25( 69.20%) -0.0002 0.5549 -0.0110 -0.3060 -0.0147 0.5915 0.0086 0.4977 -0.0225 ( 38.07%) 0.6170* H 9 s(100.00%) 1.0000 0.0019 11. (1.98671) BD ( 1) C 8 - H 10 ( 62.41%) 0.7900* C 8 s( 31.13%)p 2.21( 68.87%) 0.0000 0.5580 -0.0060 -0.4964 -0.0062 -0.2696 0.0181 -0.6076 -0.0034 ( 37.59%) 0.6131* H 10 s(100.00%) 1.0000 0.0005 12. (1.98762) BD ( 1) C 8 - C 11 ( 50.30%) 0.7092* C 8 s( 35.68%)p 1.80( 64.32%) 0.0003 0.5969 0.0221 0.7922 0.0406 -0.1043 -0.0003 -0.0533 -0.0157 ( 49.70%) 0.7050* C 11 s( 35.08%)p 1.85( 64.92%) 0.0001 0.5921 0.0145 -0.7990 -0.0396 0.0656 -0.0093 0.0661 -0.0215 13. (1.69070) BD ( 2) C 8 - C 11 ( 37.36%) 0.6112* C 8 s( 2.35%)p41.55( 97.65%) -0.0003 -0.1523 0.0176 0.1727 -0.0063 0.7521 -0.0302 -0.6158 0.0281 ( 62.64%) 0.7915* C 11 s( 0.55%)p99.99( 99.45%) -0.0007 -0.0732 0.0126 -0.0360 0.0021 0.8092 -0.0305 -0.5804 0.0247 14. (1.97717) BD ( 1) C 11 - H 12 ( 63.15%) 0.7946* C 11 s( 32.31%)p 2.10( 67.69%) -0.0003 0.5683 -0.0114 0.3360 -0.0054 -0.3923 0.0094 -0.6404 -0.0034 ( 36.85%) 0.6071* H 12 s(100.00%) 1.0000 0.0022 15. (1.98869) BD ( 1) C 11 - C 13 ( 51.94%) 0.7207* C 11 s( 32.08%)p 2.12( 67.92%) 0.0001 0.5663 0.0049 0.4942 0.0378 0.4307 0.0150 0.4979 0.0012 ( 48.06%) 0.6933* C 13 s( 38.81%)p 1.58( 61.19%) 0.0003 0.6229 0.0014 -0.3998 -0.0040 -0.4729 -0.0103 -0.4776 -0.0157 16. (1.99048) BD ( 1) C 13 - H 14 ( 58.26%) 0.7633* C 13 s( 31.24%)p 2.20( 68.76%) -0.0002 0.5583 -0.0273 -0.3732 0.0339 0.4980 0.0032 0.5470 0.0000 ( 41.74%) 0.6460* H 14 s(100.00%) 1.0000 0.0097 17. (1.99792) BD ( 1) C 13 - O 15 ( 33.86%) 0.5819* C 13 s( 29.56%)p 2.38( 70.44%) 0.0000 0.5417 0.0465 0.8323 0.0937 -0.0320 0.0151 0.0405 0.0064 ( 66.14%) 0.8133* O 15 s( 41.74%)p 1.40( 58.26%) 0.0000 0.6460 0.0089 -0.7590 0.0065 -0.0756 0.0008 0.0288 0.0002 18. (1.98446) BD ( 2) C 13 - O 15 ( 32.03%) 0.5659* C 13 s( 0.21%)p99.99( 99.79%) 0.0000 0.0452 0.0068 0.0308 0.0091 0.7238 -0.0525 -0.6840 0.0487 ( 67.97%) 0.8245* O 15 s( 0.18%)p99.99( 99.82%) 0.0000 0.0424 0.0010 -0.0619 0.0018 0.7222 -0.0005 -0.6876 -0.0007 19. (1.98164) BD ( 1) C 16 - H 17 ( 61.20%) 0.7823* C 16 s( 34.08%)p 1.93( 65.92%) -0.0001 0.5833 -0.0240 0.0636 0.0042 0.5305 -0.0168 0.6111 -0.0004 ( 38.80%) 0.6229* H 17 s(100.00%) 1.0000 0.0038 20. (1.99465) BD ( 1) C 16 - O 18 ( 32.23%) 0.5677* C 16 s( 24.89%)p 3.02( 75.11%) 0.0001 -0.4983 -0.0245 -0.7571 -0.0342 0.2654 0.0230 0.3240 0.0272 ( 67.77%) 0.8232* O 18 s( 33.94%)p 1.95( 66.06%) 0.0000 -0.5826 -0.0019 0.6882 -0.0056 -0.2883 0.0062 -0.3221 0.0076 21. (1.99442) BD ( 1) O 18 - C 19 ( 70.08%) 0.8371* O 18 s( 28.93%)p 2.46( 71.07%) -0.0001 0.5379 0.0001 0.7245 -0.0023 0.3201 -0.0113 0.2881 -0.0114 ( 29.92%) 0.5470* C 19 s( 17.71%)p 4.65( 82.29%) 0.0001 0.4204 0.0185 -0.8052 -0.0019 -0.3191 -0.0227 -0.2676 -0.0242 22. (1.99500) BD ( 1) C 19 - H 20 ( 61.08%) 0.7816* C 19 s( 26.95%)p 2.71( 73.05%) 0.0000 0.5191 0.0041 0.5876 -0.0070 -0.4019 0.0009 -0.4730 0.0003 ( 38.92%) 0.6238* H 20 s(100.00%) 1.0000 0.0000 23. (1.99650) BD ( 1) C 19 - H 21 ( 63.07%) 0.7942* C 19 s( 28.94%)p 2.46( 71.06%) 0.0002 0.5379 -0.0076 -0.0072 0.0127 0.8333 -0.0033 -0.1269 -0.0016 ( 36.93%) 0.6077* H 21 s(100.00%) 1.0000 0.0083 24. (1.99659) BD ( 1) C 19 - H 22 ( 59.98%) 0.7744* C 19 s( 26.41%)p 2.79( 73.59%) 0.0001 0.5139 -0.0040 0.0737 0.0139 -0.2051 -0.0016 0.8296 0.0024 ( 40.02%) 0.6326* H 22 s(100.00%) 1.0000 0.0020 25. (1.99870) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0004 0.0000 -0.0002 0.0000 -0.0003 0.0000 0.0008 0.0000 26. (1.99856) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0003 0.0000 27. (1.99849) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0001 0.0000 0.0002 0.0000 -0.0007 0.0000 28. (1.99862) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0002 0.0000 0.0003 0.0000 -0.0001 0.0000 29. (1.99846) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0001 0.0000 0.0004 0.0000 -0.0006 0.0000 30. (1.99895) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0001 0.0000 0.0003 0.0000 0.0003 0.0000 31. (1.99965) CR ( 1) O 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0002 0.0000 0.0001 0.0000 0.0001 0.0000 32. (1.99843) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0002 0.0000 -0.0007 0.0000 0.0008 0.0000 33. (1.99965) CR ( 1) O 18 s(100.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 34. (1.99868) CR ( 1) C 19 s(100.00%) 1.0000 -0.0002 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 35. (1.97749) LP ( 1) O 15 s( 57.64%)p 0.74( 42.36%) -0.0004 0.7592 -0.0047 0.6407 0.0060 0.0842 0.0014 0.0776 0.0006 36. (1.91294) LP ( 2) O 15 s( 0.45%)p99.99( 99.55%) 0.0001 0.0671 -0.0037 0.0976 0.0001 -0.6823 -0.0002 -0.7214 -0.0017 37. (1.97218) LP ( 1) O 18 s( 36.96%)p 1.71( 63.04%) -0.0002 0.6080 -0.0010 0.0163 0.0040 -0.5157 -0.0029 -0.6034 -0.0036 38. (1.84519) LP ( 2) O 18 s( 0.13%)p99.99( 99.87%) 0.0000 0.0360 0.0002 0.0339 0.0003 -0.7405 -0.0059 0.6701 0.0055 39. (0.00440) RY*( 1) C 1 s( 0.87%)p99.99( 99.13%) 0.0000 0.0140 0.0920 0.0171 0.9838 0.0025 0.0261 0.0001 0.1500 40. (0.00172) RY*( 2) C 1 s( 4.67%)p20.40( 95.33%) 0.0000 0.0300 0.2141 0.0164 -0.0229 -0.0107 0.9629 -0.0428 -0.1531 41. (0.00128) RY*( 3) C 1 s( 32.85%)p 2.04( 67.15%) 0.0000 0.0097 0.5731 0.0013 0.0710 0.0528 -0.2485 0.0073 -0.7758 42. (0.00012) RY*( 4) C 1 s( 61.69%)p 0.62( 38.31%) 0.0000 -0.0205 0.7851 -0.0063 -0.1610 0.0003 -0.0832 0.0094 0.5917 43. (0.00098) RY*( 1) H 2 s(100.00%) -0.0007 1.0000 44. (0.00079) RY*( 1) H 3 s(100.00%) -0.0004 1.0000 45. (0.00520) RY*( 1) C 4 s( 0.42%)p99.99( 99.58%) 0.0000 0.0067 0.0645 0.0220 0.6174 0.0013 0.5339 0.0054 0.5736 46. (0.00301) RY*( 2) C 4 s( 0.03%)p99.99( 99.97%) 0.0000 0.0018 0.0171 0.0278 -0.7113 -0.0319 0.6906 -0.0237 0.1201 47. (0.00098) RY*( 3) C 4 s( 12.78%)p 6.82( 87.22%) 0.0000 0.0031 0.3575 -0.0096 0.3010 0.0181 0.4353 -0.0211 -0.7689 48. (0.00024) RY*( 4) C 4 s( 86.73%)p 0.15( 13.27%) 0.0000 -0.0043 0.9313 -0.0167 -0.1450 -0.0149 -0.2164 0.0011 0.2536 49. (0.00082) RY*( 1) H 5 s(100.00%) -0.0006 1.0000 50. (0.00500) RY*( 1) C 6 s( 0.75%)p99.99( 99.25%) 0.0000 0.0048 0.0866 -0.0369 0.4404 0.0099 0.7047 0.0052 0.5482 51. (0.00447) RY*( 2) C 6 s( 0.14%)p99.99( 99.86%) 0.0000 -0.0029 0.0369 -0.0466 0.8728 -0.0110 -0.2146 -0.0165 -0.4338 52. (0.00094) RY*( 3) C 6 s( 15.52%)p 5.44( 84.48%) 0.0000 -0.0002 0.3939 0.0110 -0.2015 0.0127 0.5976 -0.0307 -0.6677 53. (0.00032) RY*( 4) C 6 s( 83.54%)p 0.20( 16.46%) 0.0000 -0.0040 0.9140 -0.0013 0.0095 -0.0265 -0.3153 -0.0038 0.2538 54. (0.00134) RY*( 1) H 7 s(100.00%) -0.0013 1.0000 55. (0.00487) RY*( 1) C 8 s( 1.17%)p84.81( 98.83%) 0.0000 0.0055 0.1078 -0.0060 0.3134 0.0095 0.5740 0.0144 0.7485 56. (0.00158) RY*( 2) C 8 s( 35.22%)p 1.84( 64.78%) 0.0000 0.0105 0.5934 -0.0450 0.4674 -0.0122 -0.6231 0.0215 0.1959 57. (0.00135) RY*( 3) C 8 s( 7.75%)p11.90( 92.25%) 0.0000 0.0277 0.2771 0.0202 -0.8174 -0.0242 -0.2048 0.0166 0.4594 58. (0.00012) RY*( 4) C 8 s( 55.90%)p 0.79( 44.10%) 0.0000 -0.0209 0.7474 -0.0069 -0.1146 0.0092 0.4889 -0.0068 -0.4344 59. (0.00130) RY*( 1) H 9 s(100.00%) -0.0019 1.0000 60. (0.00087) RY*( 1) H 10 s(100.00%) -0.0005 1.0000 61. (0.00391) RY*( 1) C 11 s( 3.82%)p25.15( 96.18%) 0.0000 -0.0011 0.1956 0.0540 -0.8672 0.0023 -0.4529 0.0233 -0.0340 62. (0.00329) RY*( 2) C 11 s( 0.69%)p99.99( 99.31%) 0.0000 0.0036 0.0829 -0.0065 -0.3156 0.0020 0.5837 0.0044 0.7435 63. (0.00237) RY*( 3) C 11 s( 6.35%)p14.75( 93.65%) 0.0000 0.0177 0.2514 -0.0120 0.3649 -0.0381 -0.6383 0.0124 0.6278 64. (0.00049) RY*( 4) C 11 s( 89.12%)p 0.12( 10.88%) 0.0000 -0.0091 0.9440 0.0068 0.1105 -0.0093 0.2131 -0.0121 -0.2255 65. (0.00150) RY*( 1) H 12 s(100.00%) -0.0022 1.0000 66. (0.01461) RY*( 1) C 13 s( 6.34%)p14.77( 93.66%) 0.0000 -0.0682 0.2424 -0.0790 0.9592 -0.0181 0.0879 -0.0157 0.0436 67. (0.00304) RY*( 2) C 13 s( 0.03%)p99.99( 99.97%) 0.0000 -0.0087 0.0149 0.0121 0.0905 0.0097 -0.6458 0.0071 -0.7577 68. (0.00139) RY*( 3) C 13 s( 93.52%)p 0.07( 6.48%) 0.0000 0.0058 0.9670 -0.0305 -0.2425 0.0126 -0.0541 0.0255 0.0360 69. (0.00058) RY*( 4) C 13 s( 0.29%)p99.99( 99.71%) 0.0000 -0.0005 0.0536 -0.0010 -0.0531 0.0537 0.7544 -0.0475 -0.6481 70. (0.00357) RY*( 1) H 14 s(100.00%) -0.0097 1.0000 71. (0.00196) RY*( 1) O 15 s( 0.36%)p99.99( 99.64%) 0.0000 0.0012 0.0601 0.0009 0.0019 0.0003 -0.6573 0.0016 -0.7513 72. (0.00033) RY*( 2) O 15 s( 2.05%)p47.67( 97.95%) 0.0000 0.0010 0.1433 0.0015 -0.0478 -0.0008 -0.7383 -0.0010 0.6573 73. (0.00011) RY*( 3) O 15 s( 0.10%)p99.99( 99.90%) 0.0000 -0.0089 0.0302 0.0015 0.9985 -0.0014 -0.0306 0.0006 0.0317 74. (0.00001) RY*( 4) O 15 s( 97.48%)p 0.03( 2.52%) 75. (0.00618) RY*( 1) C 16 s( 1.06%)p93.71( 98.94%) 0.0000 -0.0417 0.0939 -0.0283 0.5437 0.0090 -0.6313 0.0172 -0.5423 76. (0.00291) RY*( 2) C 16 s( 0.04%)p99.99( 99.96%) 0.0000 0.0158 -0.0132 -0.0255 0.8268 0.0034 0.5117 -0.0074 0.2310 77. (0.00137) RY*( 3) C 16 s( 45.93%)p 1.18( 54.07%) 0.0000 0.0054 0.6777 -0.0109 -0.1251 0.0414 0.4678 0.0001 -0.5517 78. (0.00058) RY*( 4) C 16 s( 53.03%)p 0.89( 46.97%) 0.0000 -0.0099 0.7282 0.0030 0.0606 0.0012 -0.3441 0.0272 0.5889 79. (0.00180) RY*( 1) H 17 s(100.00%) -0.0038 1.0000 80. (0.00146) RY*( 1) O 18 s( 1.91%)p51.38( 98.09%) 0.0000 -0.0146 0.1374 -0.0063 -0.3354 -0.0059 -0.6305 -0.0052 -0.6861 81. (0.00118) RY*( 2) O 18 s( 0.01%)p99.99( 99.99%) 0.0000 -0.0008 0.0119 -0.0008 0.0682 0.0057 -0.7497 -0.0057 0.6581 82. (0.00061) RY*( 3) O 18 s( 12.42%)p 7.05( 87.58%) 0.0000 -0.0088 0.3523 0.0040 0.8934 -0.0010 -0.1297 -0.0005 -0.2467 83. (0.00005) RY*( 4) O 18 s( 85.69%)p 0.17( 14.31%) 84. (0.00146) RY*( 1) C 19 s( 15.01%)p 5.66( 84.99%) 0.0000 0.0080 0.3874 0.0020 -0.9188 0.0149 0.0002 0.0156 0.0723 85. (0.00143) RY*( 2) C 19 s( 0.18%)p99.99( 99.82%) 0.0000 -0.0148 0.0403 0.0277 -0.0396 0.0082 -0.6904 0.0103 -0.7204 86. (0.00043) RY*( 3) C 19 s( 0.04%)p99.99( 99.96%) 0.0000 -0.0024 0.0195 0.0002 0.0623 -0.0012 -0.7216 -0.0032 0.6892 87. (0.00009) RY*( 4) C 19 s( 84.75%)p 0.18( 15.25%) 88. (0.00057) RY*( 1) H 20 s(100.00%) 0.0000 1.0000 89. (0.00472) RY*( 1) H 21 s(100.00%) -0.0083 1.0000 90. (0.00139) RY*( 1) H 22 s(100.00%) -0.0020 1.0000 91. (0.01166) BD*( 1) C 1 - H 2 ( 38.24%) 0.6184* C 1 s( 32.02%)p 2.12( 67.98%) 0.0000 -0.5658 0.0086 -0.5559 0.0214 -0.2974 -0.0049 -0.5304 -0.0233 ( 61.76%) -0.7859* H 2 s(100.00%) -1.0000 -0.0007 92. (0.00598) BD*( 1) C 1 - H 3 ( 37.96%) 0.6161* C 1 s( 30.06%)p 2.33( 69.94%) 0.0000 0.5482 -0.0053 -0.7898 0.0029 0.2559 0.0077 0.0987 0.0178 ( 62.04%) -0.7877* H 3 s(100.00%) 1.0000 0.0004 93. (0.01351) BD*( 1) C 1 - C 4 ( 50.44%) 0.7102* C 1 s( 33.22%)p 2.01( 66.78%) 0.0003 0.5759 0.0234 0.1189 -0.0072 -0.7391 -0.0500 -0.3234 -0.0133 ( 49.56%) -0.7040* C 4 s( 35.45%)p 1.82( 64.55%) 0.0001 0.5953 0.0072 -0.1347 -0.0299 0.6407 0.0172 0.4644 0.0078 94. (0.34529) BD*( 2) C 1 - C 4 ( 44.58%) 0.6677* C 1 s( 4.62%)p20.64( 95.38%) 0.0009 0.2145 -0.0132 0.2289 -0.0112 0.5448 -0.0312 -0.7762 0.0320 ( 55.42%) -0.7444* C 4 s( 0.01%)p 1.00( 99.99%) -0.0002 0.0077 0.0019 0.1420 -0.0068 0.5953 -0.0164 -0.7903 0.0229 95. (0.01061) BD*( 1) C 4 - H 5 ( 38.05%) 0.6169* C 4 s( 29.11%)p 2.44( 70.89%) 0.0003 -0.5393 0.0153 0.6567 -0.0098 0.3604 -0.0037 0.3841 -0.0112 ( 61.95%) -0.7871* H 5 s(100.00%) -1.0000 -0.0006 96. (0.01804) BD*( 1) C 4 - C 6 ( 50.19%) 0.7084* C 4 s( 35.47%)p 1.82( 64.53%) 0.0001 0.5955 0.0107 0.7272 0.0137 -0.3219 -0.0321 -0.1061 -0.0192 ( 49.81%) -0.7058* C 6 s( 35.86%)p 1.79( 64.14%) 0.0000 0.5987 0.0091 -0.7229 -0.0393 0.2543 -0.0137 0.2286 -0.0129 97. (0.01173) BD*( 1) C 6 - H 7 ( 37.16%) 0.6096* C 6 s( 30.19%)p 2.31( 69.81%) 0.0003 -0.5492 0.0184 -0.0604 0.0045 0.6162 -0.0077 0.5608 -0.0123 ( 62.84%) -0.7927* H 7 s(100.00%) -1.0000 -0.0013 98. (0.01814) BD*( 1) C 6 - C 16 ( 49.63%) 0.7045* C 6 s( 33.99%)p 1.94( 66.01%) -0.0001 -0.5828 -0.0138 -0.6855 -0.0453 -0.3345 0.0025 -0.2761 0.0030 ( 50.37%) -0.7097* C 16 s( 40.48%)p 1.47( 59.52%) -0.0001 -0.6360 -0.0156 0.6433 0.0135 0.3567 0.0267 0.2305 0.0082 99. (0.27966) BD*( 2) C 6 - C 16 ( 38.45%) 0.6201* C 6 s( 0.02%)p99.99( 99.98%) 0.0006 0.0136 -0.0007 0.0129 -0.0001 -0.6654 0.0242 0.7455 -0.0253 ( 61.55%) -0.7845* C 16 s( 0.48%)p99.99( 99.52%) -0.0011 -0.0692 0.0067 0.0853 0.0008 -0.7205 0.0301 0.6837 -0.0226 100. (0.01308) BD*( 1) C 8 - H 9 ( 38.07%) 0.6170* C 8 s( 30.80%)p 2.25( 69.20%) 0.0002 -0.5549 0.0110 0.3060 0.0147 -0.5915 -0.0086 -0.4977 0.0225 ( 61.93%) -0.7869* H 9 s(100.00%) -1.0000 -0.0019 101. (0.00841) BD*( 1) C 8 - H 10 ( 37.59%) 0.6131* C 8 s( 31.13%)p 2.21( 68.87%) 0.0000 -0.5580 0.0060 0.4964 0.0062 0.2696 -0.0181 0.6076 0.0034 ( 62.41%) -0.7900* H 10 s(100.00%) -1.0000 -0.0005 102. (0.01154) BD*( 1) C 8 - C 11 ( 49.70%) 0.7050* C 8 s( 35.68%)p 1.80( 64.32%) -0.0003 -0.5969 -0.0221 -0.7922 -0.0406 0.1043 0.0003 0.0533 0.0157 ( 50.30%) -0.7092* C 11 s( 35.08%)p 1.85( 64.92%) -0.0001 -0.5921 -0.0145 0.7990 0.0396 -0.0656 0.0093 -0.0661 0.0215 103. (0.40201) BD*( 2) C 8 - C 11 ( 62.64%) 0.7915* C 8 s( 2.35%)p41.55( 97.65%) -0.0003 -0.1523 0.0176 0.1727 -0.0063 0.7521 -0.0302 -0.6158 0.0281 ( 37.36%) -0.6112* C 11 s( 0.55%)p99.99( 99.45%) -0.0007 -0.0732 0.0126 -0.0360 0.0021 0.8092 -0.0305 -0.5804 0.0247 104. (0.01304) BD*( 1) C 11 - H 12 ( 36.85%) 0.6071* C 11 s( 32.31%)p 2.10( 67.69%) 0.0003 -0.5683 0.0114 -0.3360 0.0054 0.3923 -0.0094 0.6404 0.0034 ( 63.15%) -0.7946* H 12 s(100.00%) -1.0000 -0.0022 105. (0.03896) BD*( 1) C 11 - C 13 ( 48.06%) 0.6933* C 11 s( 32.08%)p 2.12( 67.92%) -0.0001 -0.5663 -0.0049 -0.4942 -0.0378 -0.4307 -0.0150 -0.4979 -0.0012 ( 51.94%) -0.7207* C 13 s( 38.81%)p 1.58( 61.19%) -0.0003 -0.6229 -0.0014 0.3998 0.0040 0.4729 0.0103 0.4776 0.0157 106. (0.04678) BD*( 1) C 13 - H 14 ( 41.74%) 0.6460* C 13 s( 31.24%)p 2.20( 68.76%) 0.0002 -0.5583 0.0273 0.3732 -0.0339 -0.4980 -0.0032 -0.5470 0.0000 ( 58.26%) -0.7633* H 14 s(100.00%) -1.0000 -0.0097 107. (0.00602) BD*( 1) C 13 - O 15 ( 66.14%) 0.8133* C 13 s( 29.56%)p 2.38( 70.44%) 0.0000 0.5417 0.0465 0.8323 0.0937 -0.0320 0.0151 0.0405 0.0064 ( 33.86%) -0.5819* O 15 s( 41.74%)p 1.40( 58.26%) 0.0000 0.6460 0.0089 -0.7590 0.0065 -0.0756 0.0008 0.0288 0.0002 108. (0.16527) BD*( 2) C 13 - O 15 ( 67.97%) 0.8245* C 13 s( 0.21%)p99.99( 99.79%) 0.0000 0.0452 0.0068 0.0308 0.0091 0.7238 -0.0525 -0.6840 0.0487 ( 32.03%) -0.5659* O 15 s( 0.18%)p99.99( 99.82%) 0.0000 0.0424 0.0010 -0.0619 0.0018 0.7222 -0.0005 -0.6876 -0.0007 109. (0.02139) BD*( 1) C 16 - H 17 ( 38.80%) 0.6229* C 16 s( 34.08%)p 1.93( 65.92%) 0.0001 -0.5833 0.0240 -0.0636 -0.0042 -0.5305 0.0168 -0.6111 0.0004 ( 61.20%) -0.7823* H 17 s(100.00%) -1.0000 -0.0038 110. (0.01340) BD*( 1) C 16 - O 18 ( 67.77%) 0.8232* C 16 s( 24.89%)p 3.02( 75.11%) 0.0001 -0.4983 -0.0245 -0.7571 -0.0342 0.2654 0.0230 0.3240 0.0272 ( 32.23%) -0.5677* O 18 s( 33.94%)p 1.95( 66.06%) 0.0000 -0.5826 -0.0019 0.6882 -0.0056 -0.2883 0.0062 -0.3221 0.0076 111. (0.00544) BD*( 1) O 18 - C 19 ( 29.92%) 0.5470* O 18 s( 28.93%)p 2.46( 71.07%) 0.0001 -0.5379 -0.0001 -0.7245 0.0023 -0.3201 0.0113 -0.2881 0.0114 ( 70.08%) -0.8371* C 19 s( 17.71%)p 4.65( 82.29%) -0.0001 -0.4204 -0.0185 0.8052 0.0019 0.3191 0.0227 0.2676 0.0242 112. (0.00518) BD*( 1) C 19 - H 20 ( 38.92%) 0.6238* C 19 s( 26.95%)p 2.71( 73.05%) 0.0000 -0.5191 -0.0041 -0.5876 0.0070 0.4019 -0.0009 0.4730 -0.0003 ( 61.08%) -0.7816* H 20 s(100.00%) -1.0000 0.0000 113. (0.02175) BD*( 1) C 19 - H 21 ( 36.93%) 0.6077* C 19 s( 28.94%)p 2.46( 71.06%) -0.0002 -0.5379 0.0076 0.0072 -0.0127 -0.8333 0.0033 0.1269 0.0016 ( 63.07%) -0.7942* H 21 s(100.00%) -1.0000 -0.0083 114. (0.01223) BD*( 1) C 19 - H 22 ( 40.02%) 0.6326* C 19 s( 26.41%)p 2.79( 73.59%) -0.0001 -0.5139 0.0040 -0.0737 -0.0139 0.2051 0.0016 -0.8296 -0.0024 ( 59.98%) -0.7744* H 22 s(100.00%) -1.0000 -0.0020 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 42.9 24.7 48.0 29.5 6.1 -- -- -- 2. BD ( 1) C 1 - H 3 81.8 163.1 82.0 161.5 1.7 -- -- -- 3. BD ( 1) C 1 - C 4 118.3 280.4 112.9 278.1 5.8 55.2 104.0 7.2 4. BD ( 2) C 1 - C 4 118.3 280.4 143.1 67.0 93.5 142.2 76.9 83.2 6. BD ( 1) C 4 - C 6 102.1 338.1 98.7 334.5 5.0 74.9 162.5 5.2 7. BD ( 1) C 6 - H 7 131.0 277.2 131.9 275.2 1.7 -- -- -- 8. BD ( 1) C 6 - C 16 72.5 27.2 71.2 24.4 2.9 107.4 210.3 3.0 9. BD ( 2) C 6 - C 16 72.5 27.2 41.7 271.1 93.1 133.5 97.1 91.7 10. BD ( 1) C 8 - H 9 59.5 113.6 55.1 118.1 5.8 -- -- -- 11. BD ( 1) C 8 - H 10 141.2 203.2 137.4 206.6 4.4 -- -- -- 12. BD ( 1) C 8 - C 11 94.7 354.0 94.7 352.8 1.2 87.0 176.2 2.7 13. BD ( 2) C 8 - C 11 94.7 354.0 51.6 257.0 98.4 54.5 272.5 94.1 14. BD ( 1) C 11 - H 12 143.0 314.0 141.8 310.8 2.2 -- -- -- 15. BD ( 1) C 11 - C 13 54.0 44.1 54.3 40.0 3.4 128.1 230.1 5.2 16. BD ( 1) C 13 - H 14 50.3 132.0 47.9 124.1 6.4 -- -- -- 17. BD ( 1) C 13 - O 15 89.1 1.9 87.1 359.0 3.6 87.8 185.7 4.9 18. BD ( 2) C 13 - O 15 89.1 1.9 133.4 86.6 86.8 133.5 94.8 87.3 19. BD ( 1) C 16 - H 17 35.4 84.6 40.3 82.5 5.1 -- -- -- 20. BD ( 1) C 16 - O 18 113.0 339.0 -- -- -- 66.9 157.5 1.3 22. BD ( 1) C 19 - H 20 123.0 326.9 123.8 325.4 1.5 -- -- -- 23. BD ( 1) C 19 - H 21 98.0 89.0 98.8 89.6 1.0 -- -- -- 24. BD ( 1) C 19 - H 22 14.6 299.2 15.1 293.0 1.7 -- -- -- 35. LP ( 1) O 15 -- -- 83.2 7.5 -- -- -- -- 36. LP ( 2) O 15 -- -- 136.4 278.1 -- -- -- -- 37. LP ( 1) O 18 -- -- 139.5 272.2 -- -- -- -- 38. LP ( 2) O 18 -- -- 47.9 272.6 -- -- -- -- 94. BD*( 2) C 1 - C 4 118.3 280.4 143.1 67.0 93.5 142.2 76.9 83.2 99. BD*( 2) C 6 - C 16 72.5 27.2 41.7 271.1 93.1 133.5 97.1 91.7 103. BD*( 2) C 8 - C 11 94.7 354.0 51.6 257.0 98.4 54.5 272.5 94.1 108. BD*( 2) C 13 - O 15 89.1 1.9 133.4 86.6 86.8 133.5 94.8 87.3 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 / 46. RY*( 2) C 4 2.05 1.77 0.054 1. BD ( 1) C 1 - H 2 / 93. BD*( 1) C 1 - C 4 2.17 1.53 0.052 1. BD ( 1) C 1 - H 2 / 95. BD*( 1) C 4 - H 5 3.75 1.46 0.066 2. BD ( 1) C 1 - H 3 / 45. RY*( 1) C 4 1.37 2.14 0.048 2. BD ( 1) C 1 - H 3 / 93. BD*( 1) C 1 - C 4 2.40 1.52 0.054 2. BD ( 1) C 1 - H 3 / 94. BD*( 2) C 1 - C 4 0.65 0.87 0.023 2. BD ( 1) C 1 - H 3 / 96. BD*( 1) C 4 - C 6 4.74 1.58 0.077 3. BD ( 1) C 1 - C 4 / 50. RY*( 1) C 6 3.92 2.29 0.085 3. BD ( 1) C 1 - C 4 / 91. BD*( 1) C 1 - H 2 1.32 1.66 0.042 3. BD ( 1) C 1 - C 4 / 92. BD*( 1) C 1 - H 3 1.71 1.67 0.048 3. BD ( 1) C 1 - C 4 / 94. BD*( 2) C 1 - C 4 0.91 1.10 0.031 3. BD ( 1) C 1 - C 4 / 95. BD*( 1) C 4 - H 5 1.81 1.68 0.049 3. BD ( 1) C 1 - C 4 / 96. BD*( 1) C 4 - C 6 5.27 1.80 0.087 3. BD ( 1) C 1 - C 4 / 97. BD*( 1) C 6 - H 7 2.28 1.70 0.056 4. BD ( 2) C 1 - C 4 / 52. RY*( 3) C 6 1.37 1.52 0.045 4. BD ( 2) C 1 - C 4 / 99. BD*( 2) C 6 - C 16 24.98 0.47 0.100 5. BD ( 1) C 4 - H 5 / 39. RY*( 1) C 1 1.57 2.05 0.051 5. BD ( 1) C 4 - H 5 / 50. RY*( 1) C 6 1.49 2.07 0.050 5. BD ( 1) C 4 - H 5 / 91. BD*( 1) C 1 - H 2 4.03 1.43 0.068 5. BD ( 1) C 4 - H 5 / 93. BD*( 1) C 1 - C 4 1.67 1.52 0.045 5. BD ( 1) C 4 - H 5 / 96. BD*( 1) C 4 - C 6 2.02 1.58 0.050 5. BD ( 1) C 4 - H 5 / 98. BD*( 1) C 6 - C 16 5.09 1.58 0.080 6. BD ( 1) C 4 - C 6 / 39. RY*( 1) C 1 2.26 2.28 0.064 6. BD ( 1) C 4 - C 6 / 75. RY*( 1) C 16 2.54 2.19 0.067 6. BD ( 1) C 4 - C 6 / 76. RY*( 2) C 16 0.65 2.06 0.033 6. BD ( 1) C 4 - C 6 / 92. BD*( 1) C 1 - H 3 1.70 1.67 0.048 6. BD ( 1) C 4 - C 6 / 93. BD*( 1) C 1 - C 4 4.57 1.75 0.080 6. BD ( 1) C 4 - C 6 / 95. BD*( 1) C 4 - H 5 1.64 1.69 0.047 6. BD ( 1) C 4 - C 6 / 97. BD*( 1) C 6 - H 7 2.46 1.70 0.058 6. BD ( 1) C 4 - C 6 / 98. BD*( 1) C 6 - C 16 5.06 1.81 0.085 6. BD ( 1) C 4 - C 6 /110. BD*( 1) C 16 - O 18 2.69 1.53 0.058 7. BD ( 1) C 6 - H 7 / 45. RY*( 1) C 4 1.60 2.12 0.052 7. BD ( 1) C 6 - H 7 / 75. RY*( 1) C 16 1.09 1.94 0.041 7. BD ( 1) C 6 - H 7 / 76. RY*( 2) C 16 0.51 1.81 0.027 7. BD ( 1) C 6 - H 7 / 93. BD*( 1) C 1 - C 4 4.42 1.51 0.073 7. BD ( 1) C 6 - H 7 / 96. BD*( 1) C 4 - C 6 2.79 1.56 0.059 7. BD ( 1) C 6 - H 7 / 98. BD*( 1) C 6 - C 16 2.25 1.56 0.053 7. BD ( 1) C 6 - H 7 /109. BD*( 1) C 16 - H 17 4.80 1.42 0.074 7. BD ( 1) C 6 - H 7 /110. BD*( 1) C 16 - O 18 2.09 1.29 0.046 8. BD ( 1) C 6 - C 16 / 45. RY*( 1) C 4 3.06 2.40 0.077 8. BD ( 1) C 6 - C 16 / 46. RY*( 2) C 4 1.23 2.03 0.045 8. BD ( 1) C 6 - C 16 / 80. RY*( 1) O 18 1.20 3.09 0.055 8. BD ( 1) C 6 - C 16 / 95. BD*( 1) C 4 - H 5 1.74 1.73 0.049 8. BD ( 1) C 6 - C 16 / 96. BD*( 1) C 4 - C 6 5.49 1.85 0.090 8. BD ( 1) C 6 - C 16 / 97. BD*( 1) C 6 - H 7 2.34 1.74 0.057 8. BD ( 1) C 6 - C 16 /109. BD*( 1) C 16 - H 17 1.93 1.71 0.051 8. BD ( 1) C 6 - C 16 /111. BD*( 1) O 18 - C 19 2.71 1.44 0.056 9. BD ( 2) C 6 - C 16 / 47. RY*( 3) C 4 1.48 1.53 0.046 9. BD ( 2) C 6 - C 16 / 81. RY*( 2) O 18 0.64 2.27 0.037 9. BD ( 2) C 6 - C 16 / 94. BD*( 2) C 1 - C 4 59.14 0.48 0.152 9. BD ( 2) C 6 - C 16 / 99. BD*( 2) C 6 - C 16 3.56 0.49 0.038 19. BD ( 1) C 16 - H 17 / 51. RY*( 2) C 6 3.70 1.94 0.076 19. BD ( 1) C 16 - H 17 / 80. RY*( 1) O 18 0.71 2.88 0.041 19. BD ( 1) C 16 - H 17 / 97. BD*( 1) C 6 - H 7 3.42 1.53 0.065 19. BD ( 1) C 16 - H 17 / 98. BD*( 1) C 6 - C 16 2.40 1.64 0.056 19. BD ( 1) C 16 - H 17 /110. BD*( 1) C 16 - O 18 0.87 1.36 0.031 20. BD ( 1) C 16 - O 18 / 50. RY*( 1) C 6 0.87 2.54 0.042 20. BD ( 1) C 16 - O 18 / 85. RY*( 2) C 19 1.30 2.19 0.048 20. BD ( 1) C 16 - O 18 / 96. BD*( 1) C 4 - C 6 2.18 2.05 0.060 20. BD ( 1) C 16 - O 18 / 98. BD*( 1) C 6 - C 16 0.64 2.05 0.033 21. BD ( 1) O 18 - C 19 / 75. RY*( 1) C 16 2.16 2.27 0.062 21. BD ( 1) O 18 - C 19 / 98. BD*( 1) C 6 - C 16 2.56 1.89 0.062 22. BD ( 1) C 19 - H 20 / 82. RY*( 3) O 18 0.83 3.14 0.046 22. BD ( 1) C 19 - H 20 /110. BD*( 1) C 16 - O 18 2.78 1.31 0.054 22. BD ( 1) C 19 - H 20 /113. BD*( 1) C 19 - H 21 0.59 1.46 0.026 23. BD ( 1) C 19 - H 21 / 76. RY*( 2) C 16 0.54 1.83 0.028 23. BD ( 1) C 19 - H 21 / 81. RY*( 2) O 18 0.56 2.66 0.035 23. BD ( 1) C 19 - H 21 /111. BD*( 1) O 18 - C 19 0.62 1.17 0.024 23. BD ( 1) C 19 - H 21 /112. BD*( 1) C 19 - H 20 0.77 1.44 0.030 24. BD ( 1) C 19 - H 22 / 81. RY*( 2) O 18 0.56 2.66 0.034 24. BD ( 1) C 19 - H 22 /111. BD*( 1) O 18 - C 19 0.97 1.17 0.030 25. CR ( 1) C 1 / 43. RY*( 1) H 2 1.53 12.02 0.121 25. CR ( 1) C 1 / 44. RY*( 1) H 3 1.53 11.95 0.121 25. CR ( 1) C 1 / 45. RY*( 1) C 4 1.02 12.44 0.101 25. CR ( 1) C 1 / 46. RY*( 2) C 4 2.30 12.07 0.149 25. CR ( 1) C 1 / 48. RY*( 4) C 4 0.51 12.73 0.072 25. CR ( 1) C 1 / 93. BD*( 1) C 1 - C 4 1.13 11.83 0.103 25. CR ( 1) C 1 / 94. BD*( 2) C 1 - C 4 0.88 11.17 0.098 25. CR ( 1) C 1 / 96. BD*( 1) C 4 - C 6 0.54 11.88 0.072 26. CR ( 1) C 4 / 40. RY*( 2) C 1 1.94 12.13 0.137 26. CR ( 1) C 4 / 41. RY*( 3) C 1 2.25 12.43 0.149 26. CR ( 1) C 4 / 49. RY*( 1) H 5 1.59 11.89 0.123 26. CR ( 1) C 4 / 51. RY*( 2) C 6 2.62 12.18 0.160 26. CR ( 1) C 4 / 52. RY*( 3) C 6 0.65 12.22 0.079 26. CR ( 1) C 4 / 53. RY*( 4) C 6 0.54 12.70 0.074 26. CR ( 1) C 4 / 93. BD*( 1) C 1 - C 4 0.58 11.82 0.074 26. CR ( 1) C 4 / 96. BD*( 1) C 4 - C 6 0.51 11.88 0.070 26. CR ( 1) C 4 / 98. BD*( 1) C 6 - C 16 0.55 11.88 0.072 27. CR ( 1) C 6 / 46. RY*( 2) C 4 2.94 12.03 0.168 27. CR ( 1) C 6 / 47. RY*( 3) C 4 0.62 12.18 0.078 27. CR ( 1) C 6 / 54. RY*( 1) H 7 1.69 11.88 0.126 27. CR ( 1) C 6 / 76. RY*( 2) C 16 4.03 12.10 0.197 27. CR ( 1) C 6 / 77. RY*( 3) C 16 0.52 12.56 0.072 27. CR ( 1) C 6 / 93. BD*( 1) C 1 - C 4 0.58 11.79 0.074 27. CR ( 1) C 6 / 96. BD*( 1) C 4 - C 6 0.57 11.85 0.074 27. CR ( 1) C 6 / 98. BD*( 1) C 6 - C 16 0.60 11.85 0.076 27. CR ( 1) C 6 /109. BD*( 1) C 16 - H 17 0.59 11.71 0.075 32. CR ( 1) C 16 / 50. RY*( 1) C 6 2.39 12.48 0.154 32. CR ( 1) C 16 / 51. RY*( 2) C 6 1.34 12.30 0.115 32. CR ( 1) C 16 / 53. RY*( 4) C 6 0.62 12.81 0.080 32. CR ( 1) C 16 / 79. RY*( 1) H 17 1.76 12.11 0.130 32. CR ( 1) C 16 / 98. BD*( 1) C 6 - C 16 2.21 12.00 0.146 32. CR ( 1) C 16 /110. BD*( 1) C 16 - O 18 1.85 11.72 0.132 32. CR ( 1) C 16 /111. BD*( 1) O 18 - C 19 0.86 11.59 0.089 33. CR ( 1) O 18 / 75. RY*( 1) C 16 3.32 21.46 0.239 33. CR ( 1) O 18 / 80. RY*( 1) O 18 0.63 22.33 0.106 33. CR ( 1) O 18 / 84. RY*( 1) C 19 0.85 21.44 0.120 33. CR ( 1) O 18 / 85. RY*( 2) C 19 0.61 21.22 0.102 34. CR ( 1) C 19 / 88. RY*( 1) H 20 1.67 12.00 0.126 34. CR ( 1) C 19 / 89. RY*( 1) H 21 2.29 12.13 0.149 34. CR ( 1) C 19 / 90. RY*( 1) H 22 1.47 12.02 0.119 34. CR ( 1) C 19 /110. BD*( 1) C 16 - O 18 0.63 11.68 0.077 34. CR ( 1) C 19 /111. BD*( 1) O 18 - C 19 2.53 11.55 0.153 37. LP ( 1) O 18 / 75. RY*( 1) C 16 3.64 2.01 0.077 37. LP ( 1) O 18 / 84. RY*( 1) C 19 1.02 1.98 0.040 37. LP ( 1) O 18 / 85. RY*( 2) C 19 0.68 1.76 0.031 37. LP ( 1) O 18 / 98. BD*( 1) C 6 - C 16 1.88 1.63 0.050 37. LP ( 1) O 18 /109. BD*( 1) C 16 - H 17 8.05 1.48 0.098 37. LP ( 1) O 18 /112. BD*( 1) C 19 - H 20 2.39 1.48 0.053 37. LP ( 1) O 18 /113. BD*( 1) C 19 - H 21 0.80 1.51 0.031 37. LP ( 1) O 18 /114. BD*( 1) C 19 - H 22 1.29 1.45 0.039 38. LP ( 2) O 18 / 99. BD*( 2) C 6 - C 16 54.70 0.62 0.170 38. LP ( 2) O 18 /113. BD*( 1) C 19 - H 21 4.78 1.21 0.070 38. LP ( 2) O 18 /114. BD*( 1) C 19 - H 22 5.85 1.15 0.076 94. BD*( 2) C 1 - C 4 / 40. RY*( 2) C 1 0.50 0.97 0.047 94. BD*( 2) C 1 - C 4 / 41. RY*( 3) C 1 0.89 1.26 0.072 94. BD*( 2) C 1 - C 4 / 47. RY*( 3) C 4 2.23 1.04 0.104 94. BD*( 2) C 1 - C 4 / 91. BD*( 1) C 1 - H 2 1.70 0.56 0.065 94. BD*( 2) C 1 - C 4 / 93. BD*( 1) C 1 - C 4 1.23 0.65 0.060 99. BD*( 2) C 6 - C 16 / 52. RY*( 3) C 6 1.39 1.04 0.091 99. BD*( 2) C 6 - C 16 / 77. RY*( 3) C 16 0.68 1.42 0.074 99. BD*( 2) C 6 - C 16 /109. BD*( 1) C 16 - H 17 0.87 0.56 0.051 from unit 1 to unit 2 1. BD ( 1) C 1 - H 2 / 55. RY*( 1) C 8 0.38 2.02 0.025 1. BD ( 1) C 1 - H 2 / 56. RY*( 2) C 8 0.55 2.17 0.031 1. BD ( 1) C 1 - H 2 / 57. RY*( 3) C 8 0.23 1.92 0.019 1. BD ( 1) C 1 - H 2 /100. BD*( 1) C 8 - H 9 0.25 1.43 0.017 1. BD ( 1) C 1 - H 2 /101. BD*( 1) C 8 - H 10 0.07 1.46 0.009 1. BD ( 1) C 1 - H 2 /103. BD*( 2) C 8 - C 11 8.92 0.86 0.087 2. BD ( 1) C 1 - H 3 / 57. RY*( 3) C 8 0.60 1.91 0.030 2. BD ( 1) C 1 - H 3 / 63. RY*( 3) C 11 0.09 2.02 0.012 2. BD ( 1) C 1 - H 3 /100. BD*( 1) C 8 - H 9 0.08 1.42 0.010 2. BD ( 1) C 1 - H 3 /101. BD*( 1) C 8 - H 10 0.08 1.45 0.010 2. BD ( 1) C 1 - H 3 /102. BD*( 1) C 8 - C 11 0.34 1.52 0.020 2. BD ( 1) C 1 - H 3 /103. BD*( 2) C 8 - C 11 3.87 0.86 0.057 3. BD ( 1) C 1 - C 4 / 55. RY*( 1) C 8 0.36 2.24 0.025 3. BD ( 1) C 1 - C 4 / 56. RY*( 2) C 8 0.86 2.39 0.041 3. BD ( 1) C 1 - C 4 / 57. RY*( 3) C 8 0.13 2.14 0.015 3. BD ( 1) C 1 - C 4 / 60. RY*( 1) H 10 0.11 1.87 0.013 3. BD ( 1) C 1 - C 4 / 62. RY*( 2) C 11 0.13 2.38 0.016 3. BD ( 1) C 1 - C 4 /103. BD*( 2) C 8 - C 11 3.25 1.08 0.059 4. BD ( 2) C 1 - C 4 / 56. RY*( 2) C 8 0.84 1.77 0.038 4. BD ( 2) C 1 - C 4 / 57. RY*( 3) C 8 1.16 1.51 0.042 4. BD ( 2) C 1 - C 4 /100. BD*( 1) C 8 - H 9 0.37 1.02 0.019 4. BD ( 2) C 1 - C 4 /101. BD*( 1) C 8 - H 10 0.40 1.05 0.020 4. BD ( 2) C 1 - C 4 /103. BD*( 2) C 8 - C 11 100.11 0.46 0.192 4. BD ( 2) C 1 - C 4 /108. BD*( 2) C 13 - O 15 0.23 0.50 0.010 6. BD ( 1) C 4 - C 6 / 55. RY*( 1) C 8 0.17 2.24 0.017 6. BD ( 1) C 4 - C 6 / 56. RY*( 2) C 8 0.09 2.39 0.013 8. BD ( 1) C 6 - C 16 / 61. RY*( 1) C 11 0.51 2.14 0.030 8. BD ( 1) C 6 - C 16 / 62. RY*( 2) C 11 0.11 2.42 0.014 8. BD ( 1) C 6 - C 16 / 63. RY*( 3) C 11 0.32 2.29 0.024 8. BD ( 1) C 6 - C 16 / 65. RY*( 1) H 12 0.09 1.94 0.012 8. BD ( 1) C 6 - C 16 / 69. RY*( 4) C 13 0.08 2.00 0.012 8. BD ( 1) C 6 - C 16 /103. BD*( 2) C 8 - C 11 0.33 1.12 0.019 9. BD ( 2) C 6 - C 16 / 63. RY*( 3) C 11 0.31 1.64 0.022 9. BD ( 2) C 6 - C 16 /103. BD*( 2) C 8 - C 11 11.45 0.47 0.067 9. BD ( 2) C 6 - C 16 /108. BD*( 2) C 13 - O 15 0.13 0.51 0.007 19. BD ( 1) C 16 - H 17 / 56. RY*( 2) C 8 0.06 2.22 0.010 19. BD ( 1) C 16 - H 17 / 63. RY*( 3) C 11 0.95 2.08 0.040 19. BD ( 1) C 16 - H 17 / 64. RY*( 4) C 11 0.23 2.65 0.022 19. BD ( 1) C 16 - H 17 / 69. RY*( 4) C 13 0.06 1.79 0.009 19. BD ( 1) C 16 - H 17 /103. BD*( 2) C 8 - C 11 1.98 0.91 0.042 19. BD ( 1) C 16 - H 17 /108. BD*( 2) C 13 - O 15 0.22 0.95 0.013 25. CR ( 1) C 1 / 56. RY*( 2) C 8 0.11 12.47 0.034 25. CR ( 1) C 1 / 57. RY*( 3) C 8 0.26 12.21 0.050 25. CR ( 1) C 1 /100. BD*( 1) C 8 - H 9 0.08 11.73 0.027 25. CR ( 1) C 1 /103. BD*( 2) C 8 - C 11 1.93 11.16 0.146 26. CR ( 1) C 4 / 56. RY*( 2) C 8 0.06 12.46 0.025 32. CR ( 1) C 16 / 63. RY*( 3) C 11 0.17 12.44 0.041 32. CR ( 1) C 16 /103. BD*( 2) C 8 - C 11 0.08 11.27 0.030 38. LP ( 2) O 18 / 65. RY*( 1) H 12 0.07 1.42 0.009 38. LP ( 2) O 18 /103. BD*( 2) C 8 - C 11 0.35 0.61 0.014 38. LP ( 2) O 18 /104. BD*( 1) C 11 - H 12 0.14 1.24 0.012 94. BD*( 2) C 1 - C 4 / 56. RY*( 2) C 8 0.08 1.29 0.021 94. BD*( 2) C 1 - C 4 / 57. RY*( 3) C 8 0.10 1.04 0.022 94. BD*( 2) C 1 - C 4 /100. BD*( 1) C 8 - H 9 0.86 0.55 0.046 94. BD*( 2) C 1 - C 4 /101. BD*( 1) C 8 - H 10 0.18 0.58 0.022 94. BD*( 2) C 1 - C 4 /102. BD*( 1) C 8 - C 11 0.08 0.65 0.016 94. BD*( 2) C 1 - C 4 /108. BD*( 2) C 13 - O 15 0.33 0.03 0.005 99. BD*( 2) C 6 - C 16 /105. BD*( 1) C 11 - C 13 0.07 0.60 0.015 99. BD*( 2) C 6 - C 16 /108. BD*( 2) C 13 - O 15 2.18 0.02 0.014 from unit 2 to unit 1 10. BD ( 1) C 8 - H 9 / 40. RY*( 2) C 1 1.14 1.84 0.041 10. BD ( 1) C 8 - H 9 / 41. RY*( 3) C 1 0.32 2.14 0.023 10. BD ( 1) C 8 - H 9 / 42. RY*( 4) C 1 0.09 2.35 0.013 10. BD ( 1) C 8 - H 9 / 47. RY*( 3) C 4 0.21 1.92 0.018 10. BD ( 1) C 8 - H 9 / 91. BD*( 1) C 1 - H 2 0.25 1.43 0.017 10. BD ( 1) C 8 - H 9 / 93. BD*( 1) C 1 - C 4 0.56 1.53 0.026 10. BD ( 1) C 8 - H 9 / 94. BD*( 2) C 1 - C 4 8.46 0.87 0.084 11. BD ( 1) C 8 - H 10 / 39. RY*( 1) C 1 0.08 2.06 0.012 11. BD ( 1) C 8 - H 10 / 40. RY*( 2) C 1 0.17 1.84 0.016 11. BD ( 1) C 8 - H 10 / 41. RY*( 3) C 1 0.54 2.14 0.031 11. BD ( 1) C 8 - H 10 / 47. RY*( 3) C 4 0.25 1.92 0.020 11. BD ( 1) C 8 - H 10 / 94. BD*( 2) C 1 - C 4 2.83 0.87 0.049 12. BD ( 1) C 8 - C 11 / 39. RY*( 1) C 1 0.91 2.27 0.041 12. BD ( 1) C 8 - C 11 / 41. RY*( 3) C 1 0.10 2.36 0.014 12. BD ( 1) C 8 - C 11 / 43. RY*( 1) H 2 0.06 1.94 0.010 12. BD ( 1) C 8 - C 11 / 52. RY*( 3) C 6 0.09 2.14 0.012 12. BD ( 1) C 8 - C 11 / 91. BD*( 1) C 1 - H 2 0.07 1.65 0.010 12. BD ( 1) C 8 - C 11 / 94. BD*( 2) C 1 - C 4 1.85 1.09 0.044 12. BD ( 1) C 8 - C 11 / 99. BD*( 2) C 6 - C 16 0.17 1.09 0.013 13. BD ( 2) C 8 - C 11 / 40. RY*( 2) C 1 0.84 1.43 0.034 13. BD ( 2) C 8 - C 11 / 41. RY*( 3) C 1 0.32 1.73 0.023 13. BD ( 2) C 8 - C 11 / 77. RY*( 3) C 16 0.07 1.88 0.011 13. BD ( 2) C 8 - C 11 / 91. BD*( 1) C 1 - H 2 0.55 1.02 0.023 13. BD ( 2) C 8 - C 11 / 92. BD*( 1) C 1 - H 3 0.14 1.03 0.012 13. BD ( 2) C 8 - C 11 / 94. BD*( 2) C 1 - C 4 30.01 0.46 0.106 13. BD ( 2) C 8 - C 11 / 99. BD*( 2) C 6 - C 16 12.79 0.47 0.069 13. BD ( 2) C 8 - C 11 /109. BD*( 1) C 16 - H 17 0.24 1.03 0.015 14. BD ( 1) C 11 - H 12 / 77. RY*( 3) C 16 0.71 2.27 0.036 14. BD ( 1) C 11 - H 12 / 94. BD*( 2) C 1 - C 4 0.07 0.85 0.008 14. BD ( 1) C 11 - H 12 / 99. BD*( 2) C 6 - C 16 2.06 0.85 0.040 14. BD ( 1) C 11 - H 12 /110. BD*( 1) C 16 - O 18 0.06 1.28 0.008 15. BD ( 1) C 11 - C 13 / 52. RY*( 3) C 6 0.10 2.11 0.013 15. BD ( 1) C 11 - C 13 / 75. RY*( 1) C 16 0.11 2.15 0.013 15. BD ( 1) C 11 - C 13 / 76. RY*( 2) C 16 0.24 2.02 0.020 15. BD ( 1) C 11 - C 13 / 77. RY*( 3) C 16 0.14 2.48 0.017 15. BD ( 1) C 11 - C 13 / 79. RY*( 1) H 17 0.25 1.88 0.019 15. BD ( 1) C 11 - C 13 / 99. BD*( 2) C 6 - C 16 0.52 1.06 0.023 16. BD ( 1) C 13 - H 14 / 89. RY*( 1) H 21 0.19 1.77 0.016 17. BD ( 1) C 13 - O 15 /113. BD*( 1) C 19 - H 21 0.09 2.12 0.012 18. BD ( 2) C 13 - O 15 / 85. RY*( 2) C 19 0.09 1.49 0.010 18. BD ( 2) C 13 - O 15 /109. BD*( 1) C 16 - H 17 0.27 1.21 0.016 18. BD ( 2) C 13 - O 15 /112. BD*( 1) C 19 - H 20 0.07 1.21 0.008 18. BD ( 2) C 13 - O 15 /113. BD*( 1) C 19 - H 21 1.18 1.24 0.034 28. CR ( 1) C 8 / 40. RY*( 2) C 1 0.15 12.16 0.039 28. CR ( 1) C 8 / 41. RY*( 3) C 1 0.12 12.45 0.035 28. CR ( 1) C 8 / 91. BD*( 1) C 1 - H 2 0.06 11.75 0.024 28. CR ( 1) C 8 / 94. BD*( 2) C 1 - C 4 1.35 11.19 0.121 29. CR ( 1) C 11 / 77. RY*( 3) C 16 0.16 12.55 0.040 29. CR ( 1) C 11 / 99. BD*( 2) C 6 - C 16 0.08 11.14 0.029 31. CR ( 1) O 15 / 89. RY*( 1) H 21 0.07 21.13 0.034 31. CR ( 1) O 15 /113. BD*( 1) C 19 - H 21 0.07 20.84 0.033 35. LP ( 1) O 15 / 89. RY*( 1) H 21 0.44 1.97 0.026 35. LP ( 1) O 15 /113. BD*( 1) C 19 - H 21 2.98 1.67 0.063 36. LP ( 2) O 15 / 89. RY*( 1) H 21 0.14 1.46 0.013 36. LP ( 2) O 15 /113. BD*( 1) C 19 - H 21 3.62 1.17 0.059 103. BD*( 2) C 8 - C 11 / 40. RY*( 2) C 1 0.33 0.98 0.035 103. BD*( 2) C 8 - C 11 / 41. RY*( 3) C 1 0.16 1.28 0.029 103. BD*( 2) C 8 - C 11 / 91. BD*( 1) C 1 - H 2 0.41 0.57 0.030 103. BD*( 2) C 8 - C 11 / 92. BD*( 1) C 1 - H 3 0.11 0.58 0.016 103. BD*( 2) C 8 - C 11 / 94. BD*( 2) C 1 - C 4 616.16 0.01 0.124 103. BD*( 2) C 8 - C 11 / 99. BD*( 2) C 6 - C 16 99.55 0.02 0.060 103. BD*( 2) C 8 - C 11 /109. BD*( 1) C 16 - H 17 0.09 0.58 0.014 108. BD*( 2) C 13 - O 15 /109. BD*( 1) C 16 - H 17 0.14 0.54 0.026 108. BD*( 2) C 13 - O 15 /113. BD*( 1) C 19 - H 21 0.11 0.57 0.023 within unit 2 10. BD ( 1) C 8 - H 9 / 61. RY*( 1) C 11 1.57 1.88 0.049 10. BD ( 1) C 8 - H 9 / 62. RY*( 2) C 11 0.83 2.16 0.038 10. BD ( 1) C 8 - H 9 /102. BD*( 1) C 8 - C 11 1.82 1.52 0.047 10. BD ( 1) C 8 - H 9 /104. BD*( 1) C 11 - H 12 4.05 1.49 0.070 10. BD ( 1) C 8 - H 9 /106. BD*( 1) C 13 - H 14 0.55 1.41 0.025 11. BD ( 1) C 8 - H 10 / 62. RY*( 2) C 11 1.69 2.16 0.054 11. BD ( 1) C 8 - H 10 /102. BD*( 1) C 8 - C 11 2.43 1.52 0.054 11. BD ( 1) C 8 - H 10 /105. BD*( 1) C 11 - C 13 4.08 1.48 0.070 12. BD ( 1) C 8 - C 11 / 66. RY*( 1) C 13 0.73 1.96 0.034 12. BD ( 1) C 8 - C 11 / 67. RY*( 2) C 13 1.77 2.11 0.055 12. BD ( 1) C 8 - C 11 / 68. RY*( 3) C 13 0.56 2.59 0.034 12. BD ( 1) C 8 - C 11 /100. BD*( 1) C 8 - H 9 1.31 1.64 0.041 12. BD ( 1) C 8 - C 11 /101. BD*( 1) C 8 - H 10 1.69 1.67 0.047 12. BD ( 1) C 8 - C 11 /104. BD*( 1) C 11 - H 12 2.56 1.71 0.059 12. BD ( 1) C 8 - C 11 /105. BD*( 1) C 11 - C 13 2.07 1.69 0.053 12. BD ( 1) C 8 - C 11 /107. BD*( 1) C 13 - O 15 2.46 1.76 0.059 13. BD ( 2) C 8 - C 11 / 69. RY*( 4) C 13 1.23 1.33 0.039 13. BD ( 2) C 8 - C 11 /103. BD*( 2) C 8 - C 11 2.68 0.45 0.032 13. BD ( 2) C 8 - C 11 /108. BD*( 2) C 13 - O 15 47.79 0.49 0.142 14. BD ( 1) C 11 - H 12 / 55. RY*( 1) C 8 1.63 1.99 0.051 14. BD ( 1) C 11 - H 12 / 66. RY*( 1) C 13 1.40 1.72 0.044 14. BD ( 1) C 11 - H 12 /100. BD*( 1) C 8 - H 9 3.04 1.40 0.058 14. BD ( 1) C 11 - H 12 /102. BD*( 1) C 8 - C 11 2.78 1.50 0.058 14. BD ( 1) C 11 - H 12 /105. BD*( 1) C 11 - C 13 0.94 1.45 0.033 14. BD ( 1) C 11 - H 12 /106. BD*( 1) C 13 - H 14 2.56 1.38 0.053 15. BD ( 1) C 11 - C 13 / 55. RY*( 1) C 8 2.91 2.20 0.072 15. BD ( 1) C 11 - C 13 / 71. RY*( 1) O 15 1.45 2.99 0.059 15. BD ( 1) C 11 - C 13 /101. BD*( 1) C 8 - H 10 2.05 1.64 0.052 15. BD ( 1) C 11 - C 13 /102. BD*( 1) C 8 - C 11 2.97 1.71 0.064 15. BD ( 1) C 11 - C 13 /104. BD*( 1) C 11 - H 12 1.22 1.68 0.040 15. BD ( 1) C 11 - C 13 /107. BD*( 1) C 13 - O 15 0.77 1.73 0.033 16. BD ( 1) C 13 - H 14 / 61. RY*( 1) C 11 1.73 1.89 0.051 16. BD ( 1) C 13 - H 14 / 62. RY*( 2) C 11 0.56 2.17 0.031 16. BD ( 1) C 13 - H 14 / 71. RY*( 1) O 15 1.43 2.81 0.057 16. BD ( 1) C 13 - H 14 /104. BD*( 1) C 11 - H 12 3.87 1.50 0.068 17. BD ( 1) C 13 - O 15 / 62. RY*( 2) C 11 0.69 2.81 0.039 17. BD ( 1) C 13 - O 15 / 66. RY*( 1) C 13 1.85 2.39 0.060 17. BD ( 1) C 13 - O 15 /102. BD*( 1) C 8 - C 11 1.03 2.18 0.042 17. BD ( 1) C 13 - O 15 /105. BD*( 1) C 11 - C 13 0.96 2.13 0.041 18. BD ( 2) C 13 - O 15 / 63. RY*( 3) C 11 0.51 1.80 0.027 18. BD ( 2) C 13 - O 15 /103. BD*( 2) C 8 - C 11 5.19 0.63 0.057 28. CR ( 1) C 8 / 59. RY*( 1) H 9 1.48 12.01 0.119 28. CR ( 1) C 8 / 60. RY*( 1) H 10 1.60 11.97 0.123 28. CR ( 1) C 8 / 61. RY*( 1) C 11 2.92 12.20 0.169 28. CR ( 1) C 8 /102. BD*( 1) C 8 - C 11 1.17 11.84 0.105 28. CR ( 1) C 8 /103. BD*( 2) C 8 - C 11 1.77 11.18 0.140 28. CR ( 1) C 8 /104. BD*( 1) C 11 - H 12 0.51 11.81 0.069 29. CR ( 1) C 11 / 56. RY*( 2) C 8 2.15 12.43 0.146 29. CR ( 1) C 11 / 57. RY*( 3) C 8 1.93 12.17 0.137 29. CR ( 1) C 11 / 65. RY*( 1) H 12 1.66 11.94 0.126 29. CR ( 1) C 11 / 66. RY*( 1) C 13 0.82 12.00 0.089 29. CR ( 1) C 11 / 67. RY*( 2) C 13 1.68 12.15 0.128 29. CR ( 1) C 11 / 68. RY*( 3) C 13 0.93 12.64 0.097 29. CR ( 1) C 11 /102. BD*( 1) C 8 - C 11 0.81 11.78 0.088 29. CR ( 1) C 11 /103. BD*( 2) C 8 - C 11 0.60 11.12 0.082 30. CR ( 1) C 13 / 61. RY*( 1) C 11 1.48 12.27 0.120 30. CR ( 1) C 13 / 62. RY*( 2) C 11 0.78 12.55 0.088 30. CR ( 1) C 13 / 64. RY*( 4) C 11 0.57 12.98 0.077 30. CR ( 1) C 13 / 66. RY*( 1) C 13 0.76 12.13 0.086 30. CR ( 1) C 13 / 70. RY*( 1) H 14 1.38 12.06 0.115 30. CR ( 1) C 13 /105. BD*( 1) C 11 - C 13 0.72 11.86 0.083 31. CR ( 1) O 15 / 66. RY*( 1) C 13 8.51 21.12 0.380 31. CR ( 1) O 15 / 73. RY*( 3) O 15 0.92 22.09 0.127 35. LP ( 1) O 15 / 66. RY*( 1) C 13 18.47 1.95 0.170 35. LP ( 1) O 15 / 68. RY*( 3) C 13 0.62 2.58 0.036 35. LP ( 1) O 15 /105. BD*( 1) C 11 - C 13 2.18 1.68 0.054 36. LP ( 2) O 15 /105. BD*( 1) C 11 - C 13 20.61 1.17 0.141 36. LP ( 2) O 15 /106. BD*( 1) C 13 - H 14 27.26 1.11 0.157 103. BD*( 2) C 8 - C 11 / 56. RY*( 2) C 8 0.60 1.31 0.056 103. BD*( 2) C 8 - C 11 / 57. RY*( 3) C 8 0.88 1.05 0.061 103. BD*( 2) C 8 - C 11 / 58. RY*( 4) C 8 0.53 1.40 0.055 103. BD*( 2) C 8 - C 11 / 63. RY*( 3) C 11 1.44 1.16 0.081 103. BD*( 2) C 8 - C 11 /100. BD*( 1) C 8 - H 9 1.54 0.56 0.058 103. BD*( 2) C 8 - C 11 /101. BD*( 1) C 8 - H 10 0.92 0.59 0.046 103. BD*( 2) C 8 - C 11 /104. BD*( 1) C 11 - H 12 0.51 0.63 0.035 103. BD*( 2) C 8 - C 11 /108. BD*( 2) C 13 - O 15 84.17 0.04 0.097 108. BD*( 2) C 13 - O 15 / 69. RY*( 4) C 13 0.59 0.84 0.069 108. BD*( 2) C 13 - O 15 / 72. RY*( 2) O 15 0.62 1.80 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H8O) 1. BD ( 1) C 1 - H 2 1.97623 -0.72342 103(r),95(v),93(g),46(v) 56(r),55(r),100(r),57(r) 101(r) 2. BD ( 1) C 1 - H 3 1.98847 -0.71790 103(r),96(v),93(g),45(v) 94(g),57(r),102(r),63(r) 100(r),101(r) 3. BD ( 1) C 1 - C 4 1.98546 -0.94380 96(g),103(r),50(v),97(v) 95(g),92(g),91(g),94(g) 56(r),55(r),57(r),62(r) 60(r) 4. BD ( 2) C 1 - C 4 1.61133 -0.31925 103(r),99(v),52(v),57(r) 56(r),101(r),100(r),108(r) 5. BD ( 1) C 4 - H 5 1.98152 -0.71675 98(v),91(v),96(g),93(g) 39(v),50(v) 6. BD ( 1) C 4 - C 6 1.97849 -0.94617 98(g),93(g),110(v),75(v) 97(g),39(v),92(v),95(g) 76(v),55(r),56(r) 7. BD ( 1) C 6 - H 7 1.97679 -0.70061 109(v),93(v),96(g),98(g) 110(v),45(v),75(v),76(v) 8. BD ( 1) C 6 - C 16 1.98225 -0.98517 96(g),45(v),111(v),97(g) 109(g),95(v),46(v),80(v) 61(r),103(r),63(r),62(r) 65(r),69(r) 9. BD ( 2) C 6 - C 16 1.68086 -0.33234 94(v),103(r),99(g),47(v) 81(v),63(r),108(r) 19. BD ( 1) C 16 - H 17 1.98164 -0.77300 51(v),97(v),103(r),98(g) 63(r),110(g),80(v),108(r) 64(r),56(r),69(r) 20. BD ( 1) C 16 - O 18 1.99465 -1.19123 96(v),85(v),50(v),98(g) 21. BD ( 1) O 18 - C 19 1.99442 -1.02343 98(v),75(v) 22. BD ( 1) C 19 - H 20 1.99500 -0.71730 110(v),82(v),113(g) 23. BD ( 1) C 19 - H 21 1.99650 -0.72067 112(g),111(g),81(v),76(r) 24. BD ( 1) C 19 - H 22 1.99659 -0.72015 111(g),81(v) 25. CR ( 1) C 1 1.99870 -11.02240 103(r),46(v),43(v),44(v) 93(g),94(g),45(v),96(v) 48(v),57(r),56(r),100(r) 26. CR ( 1) C 4 1.99856 -11.01599 51(v),41(v),40(v),49(v) 52(v),93(g),98(v),53(v) 96(g),56(r) 27. CR ( 1) C 6 1.99849 -10.98695 76(v),46(v),54(v),47(v) 98(g),109(v),93(v),96(g) 77(v) 32. CR ( 1) C 16 1.99843 -11.13267 50(v),98(g),110(g),79(v) 51(v),111(v),53(v),63(r) 103(r) 33. CR ( 1) O 18 1.99965 -20.22247 75(v),84(v),80(g),85(v) 34. CR ( 1) C 19 1.99868 -11.09158 111(g),89(v),88(v),90(v) 110(v) 37. LP ( 1) O 18 1.97218 -0.76369 109(v),75(v),112(v),98(v) 114(v),84(v),113(v),85(v) 38. LP ( 2) O 18 1.84519 -0.46880 99(v),114(v),113(v),103(r) 104(r),65(r) 39. RY*( 1) C 1 0.00440 1.33368 40. RY*( 2) C 1 0.00172 1.11774 41. RY*( 3) C 1 0.00128 1.41600 42. RY*( 4) C 1 0.00012 1.62563 43. RY*( 1) H 2 0.00098 0.99653 44. RY*( 1) H 3 0.00079 0.92827 45. RY*( 1) C 4 0.00520 1.41931 46. RY*( 2) C 4 0.00301 1.04335 47. RY*( 3) C 4 0.00098 1.19603 48. RY*( 4) C 4 0.00024 1.70930 49. RY*( 1) H 5 0.00082 0.87689 50. RY*( 1) C 6 0.00500 1.34844 51. RY*( 2) C 6 0.00447 1.16790 52. RY*( 3) C 6 0.00094 1.19923 53. RY*( 4) C 6 0.00032 1.67918 54. RY*( 1) H 7 0.00134 0.89656 75. RY*( 1) C 16 0.00618 1.24191 76. RY*( 2) C 16 0.00291 1.11336 77. RY*( 3) C 16 0.00137 1.57229 78. RY*( 4) C 16 0.00058 1.40823 79. RY*( 1) H 17 0.00180 0.97300 80. RY*( 1) O 18 0.00146 2.10662 81. RY*( 2) O 18 0.00118 1.94199 82. RY*( 3) O 18 0.00061 2.41870 83. RY*( 4) O 18 0.00005 3.25888 84. RY*( 1) C 19 0.00146 1.22111 85. RY*( 2) C 19 0.00143 0.99388 86. RY*( 3) C 19 0.00043 1.01132 87. RY*( 4) C 19 0.00009 1.81581 88. RY*( 1) H 20 0.00057 0.90400 89. RY*( 1) H 21 0.00472 1.03800 90. RY*( 1) H 22 0.00139 0.93275 91. BD*( 1) C 1 - H 2 0.01166 0.71121 92. BD*( 1) C 1 - H 3 0.00598 0.72323 93. BD*( 1) C 1 - C 4 0.01351 0.80518 94. BD*( 2) C 1 - C 4 0.34529 0.15139 99(v),103(r),47(g),91(g) 93(g),41(g),100(r),40(g) 108(r),101(r),57(r),102(r) 56(r) 95. BD*( 1) C 4 - H 5 0.01061 0.74089 96. BD*( 1) C 4 - C 6 0.01804 0.86105 97. BD*( 1) C 6 - H 7 0.01173 0.75785 98. BD*( 1) C 6 - C 16 0.01814 0.86322 99. BD*( 2) C 6 - C 16 0.27966 0.15542 94(v),103(r),52(g),108(r) 109(g),77(g),105(r) 109. BD*( 1) C 16 - H 17 0.02139 0.72021 110. BD*( 1) C 16 - O 18 0.01340 0.58836 111. BD*( 1) O 18 - C 19 0.00544 0.45392 112. BD*( 1) C 19 - H 20 0.00518 0.71749 113. BD*( 1) C 19 - H 21 0.02175 0.74554 114. BD*( 1) C 19 - H 22 0.01223 0.68604 ------------------------------- Total Lewis 44.93008 ( 98.1393%) Valence non-Lewis 0.79402 ( 1.7344%) Rydberg non-Lewis 0.05785 ( 0.1264%) ------------------------------- Total unit 1 45.78195 (100.0000%) Charge unit 1 0.21805 Molecular unit 2 (C3H4O) 10. BD ( 1) C 8 - H 9 1.97582 -0.72094 94(r),104(v),102(g),61(v) 40(r),62(v),93(r),106(r) 41(r),91(r),47(r),42(r) 11. BD ( 1) C 8 - H 10 1.98671 -0.72179 105(v),94(r),102(g),62(v) 41(r),47(r),40(r),39(r) 12. BD ( 1) C 8 - C 11 1.98762 -0.93932 104(g),107(v),94(r),105(g) 67(v),101(g),100(g),39(r) 66(v),68(v),99(r),41(r) 52(r),91(r),43(r) 13. BD ( 2) C 8 - C 11 1.69070 -0.31069 108(v),94(r),99(r),103(g) 69(v),40(r),91(r),41(r) 109(r),92(r),77(r) 14. BD ( 1) C 11 - H 12 1.97717 -0.69652 100(v),102(g),106(v),99(r) 55(v),66(v),105(g),77(r) 103(g),94(r),110(r) 15. BD ( 1) C 11 - C 13 1.98869 -0.90866 102(g),55(v),101(v),71(v) 104(g),107(g),99(r),79(r) 76(r),77(r),75(r),52(r) 16. BD ( 1) C 13 - H 14 1.99048 -0.72798 104(v),61(v),71(v),62(v) 89(r) 17. BD ( 1) C 13 - O 15 1.99792 -1.37368 66(g),102(v),105(g),62(v) 113(r) 18. BD ( 2) C 13 - O 15 1.98446 -0.49170 103(v),113(r),63(v),109(r) 85(r),112(r) 28. CR ( 1) C 8 1.99862 -11.03867 61(v),103(g),94(r),60(v) 59(v),102(g),104(v),40(r) 41(r),91(r) 29. CR ( 1) C 11 1.99846 -10.98182 56(v),57(v),67(v),65(v) 68(v),66(v),102(g),103(g) 77(r),99(r) 30. CR ( 1) C 13 1.99895 -11.10837 61(v),70(v),62(v),66(g) 105(g),64(v) 31. CR ( 1) O 15 1.99965 -20.09677 66(v),73(g),89(r),113(r) 35. LP ( 1) O 15 1.97749 -0.92790 66(v),113(r),105(v),68(v) 89(r) 36. LP ( 2) O 15 1.91294 -0.42123 106(v),105(v),113(r),89(r) 55. RY*( 1) C 8 0.00487 1.29622 56. RY*( 2) C 8 0.00158 1.44581 57. RY*( 3) C 8 0.00135 1.19225 58. RY*( 4) C 8 0.00012 1.54287 59. RY*( 1) H 9 0.00130 0.97091 60. RY*( 1) H 10 0.00087 0.93077 61. RY*( 1) C 11 0.00391 1.15807 62. RY*( 2) C 11 0.00329 1.43887 63. RY*( 3) C 11 0.00237 1.30435 64. RY*( 4) C 11 0.00049 1.87550 65. RY*( 1) H 12 0.00150 0.95434 66. RY*( 1) C 13 0.01461 1.01880 67. RY*( 2) C 13 0.00304 1.16811 68. RY*( 3) C 13 0.00139 1.65514 69. RY*( 4) C 13 0.00058 1.01666 70. RY*( 1) H 14 0.00357 0.94752 71. RY*( 1) O 15 0.00196 2.08276 72. RY*( 2) O 15 0.00033 1.98380 73. RY*( 3) O 15 0.00011 1.99270 74. RY*( 4) O 15 0.00001 3.44880 100. BD*( 1) C 8 - H 9 0.01308 0.70359 101. BD*( 1) C 8 - H 10 0.00841 0.73326 102. BD*( 1) C 8 - C 11 0.01154 0.80316 103. BD*( 2) C 8 - C 11 0.40201 0.13973 94(r),108(v),99(r),100(g) 63(g),101(g),57(g),56(g) 58(g),91(r),40(r),41(r) 92(r),109(r) 104. BD*( 1) C 11 - H 12 0.01304 0.77004 105. BD*( 1) C 11 - C 13 0.03896 0.75342 106. BD*( 1) C 13 - H 14 0.04678 0.68626 107. BD*( 1) C 13 - O 15 0.00602 0.82138 108. BD*( 2) C 13 - O 15 0.16527 0.17977 103(v),99(r),72(g),69(g) 109(r),94(r),113(r) ------------------------------- Total Lewis 29.46569 ( 97.5102%) Valence non-Lewis 0.70510 ( 2.3334%) Rydberg non-Lewis 0.04726 ( 0.1564%) ------------------------------- Total unit 2 30.21805 (100.0000%) Charge unit 2 -0.21805 1|1|UNPC-CHWS-130|SP|RHF|3-21G|C8H12O2|JG1009|23-Mar-2012|0||# rhf/3-2 1g pop=(nbo,full) geom=connectivity||Title Card Required||0,1|C,0,-2.3 6292584,0.00533889,0.7615642|H,0,-1.69892157,0.31131549,1.5472391|H,0, -3.38164511,0.31409858,0.91572418|C,0,-2.14245789,-1.19742677,0.102436 2|H,0,-2.98095338,-1.66314965,-0.38215993|C,0,-0.88913019,-1.70209707, -0.1879681|H,0,-0.78812355,-2.50421684,-0.89157215|C,0,-1.63747753,1.3 0512794,-0.56803507|H,0,-2.0084994,2.15584204,-0.02037711|H,0,-2.25544 078,1.04069539,-1.40270485|C,0,-0.25340687,1.15962864,-0.68361205|H,0, 0.19388662,0.69608266,-1.5373563|C,0,0.58447346,1.97112476,0.16530915| H,0,0.02225013,2.59650848,0.86300722|O,0,1.80891096,2.01174049,0.18409 85|C,0,0.2730393,-1.10584568,0.2231502|H,0,0.330877,-0.48949032,1.0939 6617|O,0,1.43238243,-1.55107817,-0.30291709|C,0,2.6994191,-1.0101425,0 .17510006|H,0,3.45585209,-1.50305859,-0.41167411|H,0,2.71809711,0.0548 1626,0.02572409|H,0,2.83307253,-1.2489913,1.22306489||Version=IA32W-G0 9RevB.01|State=1-A|HF=-456.951278|RMSD=7.003e-009|Dipole=-1.1025459,-0 .4126508,0.385718|Quadrupole=3.5134996,-4.2258086,0.712309,-5.7344286, 1.6394954,0.9281446|PG=C01 [X(C8H12O2)]||@ IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 23 14:24:00 2012.