Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105736/Gau-2663.inp" -scrdir="/home/scan-user-1/run/105736/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2664. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 10-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8793931.cx1b/rwf --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ----------------- [P(CH3)4]+ MO+NBO ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P 0.00002 -0.00001 0.00001 C -0.84618 -1.05919 1.2089 H -0.35941 -0.9739 2.18418 H -1.89159 -0.7537 1.30466 H -0.8083 -2.10178 0.88186 C -0.07206 1.72832 0.55411 H 0.41768 1.82864 1.52647 H 0.43564 2.3728 -0.16858 H -1.11387 2.04719 0.64545 C 1.73515 -0.51657 -0.14788 H 1.78721 -1.5566 -0.48107 H 2.25176 0.11645 -0.87437 H 2.23432 -0.42748 0.82077 C -0.81694 -0.15254 -1.61514 H -1.86254 0.15665 -1.53448 H -0.31331 0.4825 -2.34894 H -0.77778 -1.19067 -1.95595 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000020 -0.000012 0.000005 2 6 0 -0.846176 -1.059193 1.208899 3 1 0 -0.359406 -0.973900 2.184176 4 1 0 -1.891588 -0.753701 1.304663 5 1 0 -0.808295 -2.101783 0.881856 6 6 0 -0.072061 1.728323 0.554110 7 1 0 0.417682 1.828639 1.526466 8 1 0 0.435635 2.372801 -0.168577 9 1 0 -1.113868 2.047192 0.645451 10 6 0 1.735152 -0.516573 -0.147879 11 1 0 1.787214 -1.556601 -0.481066 12 1 0 2.251762 0.116448 -0.874369 13 1 0 2.234324 -0.427480 0.820766 14 6 0 -0.816936 -0.152544 -1.615140 15 1 0 -1.862538 0.156650 -1.534477 16 1 0 -0.313312 0.482504 -2.348939 17 1 0 -0.777777 -1.190666 -1.955953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816408 0.000000 3 H 2.418315 1.093337 0.000000 4 H 2.418338 1.093335 1.780341 0.000000 5 H 2.418362 1.093337 1.780354 1.780341 0.000000 6 C 1.816417 2.966184 3.168863 3.167720 3.913971 7 H 2.418365 3.168242 2.981723 3.471369 4.167344 8 H 2.418351 3.913957 4.167487 4.166703 4.761583 9 H 2.418345 3.168400 3.473310 2.980673 4.166924 10 C 1.816422 2.966233 3.167776 3.913994 3.168969 11 H 2.418359 3.168302 3.471460 4.167381 2.981853 12 H 2.418354 3.913995 4.166744 4.761585 4.167592 13 H 2.418366 3.168468 2.980754 4.166980 3.473407 14 C 1.816419 2.966153 3.913919 3.168835 3.167743 15 H 2.418326 3.168182 4.167245 2.981660 3.471399 16 H 2.418375 3.913947 4.761551 4.167489 4.166723 17 H 2.418346 3.168320 4.166856 3.473202 2.980642 6 7 8 9 10 6 C 0.000000 7 H 1.093338 0.000000 8 H 1.093336 1.780339 0.000000 9 H 1.093335 1.780337 1.780343 0.000000 10 C 2.966204 3.168466 3.168226 3.913972 0.000000 11 H 3.913977 4.167212 4.167087 4.761580 1.093335 12 H 3.168414 3.472673 2.981206 4.167144 1.093339 13 H 3.168281 2.981321 3.472125 4.167148 1.093336 14 C 2.966167 3.913957 3.168414 3.168166 2.966231 15 H 3.168305 4.167052 3.472551 2.981064 3.913982 16 H 3.168274 4.167157 2.981295 3.472105 3.168442 17 H 3.913943 4.761572 4.167179 4.167011 3.168335 11 12 13 14 15 11 H 0.000000 12 H 1.780333 0.000000 13 H 1.780334 1.780350 0.000000 14 C 3.168453 3.168281 3.914002 0.000000 15 H 4.167205 4.167112 4.761581 1.093339 0.000000 16 H 3.472623 2.981268 4.167199 1.093336 1.780346 17 H 2.981338 3.472244 4.167178 1.093336 1.780340 16 17 16 H 0.000000 17 H 1.780355 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 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 15 0 0.000020 0.000012 -0.000005 2 6 0 -0.848983 1.052338 -1.212911 3 1 0 -0.361284 0.965510 -2.187588 4 1 0 -1.893286 0.742973 -1.308349 5 1 0 -0.814869 2.096116 -0.889262 6 6 0 -0.065810 -1.730364 -0.548488 7 1 0 0.424911 -1.832195 -1.520194 8 1 0 0.443603 -2.370738 0.176635 9 1 0 -1.106464 -2.053079 -0.639457 10 6 0 1.733285 0.522965 0.147307 11 1 0 1.781585 1.564250 0.477117 12 1 0 2.251570 -0.105909 0.876202 13 1 0 2.233394 0.432401 -0.820718 14 6 0 -0.818513 0.155048 1.614103 15 1 0 -1.863003 -0.157970 1.533778 16 1 0 -0.313212 -0.475873 2.350305 17 1 0 -0.783114 1.194409 1.951537 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3089664 3.3088833 3.3088513 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6749045761 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827019552 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34284 -10.37613 -10.37613 -10.37613 -10.37612 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99274 Alpha occ. eigenvalues -- -0.89084 -0.89084 -0.89084 -0.73299 -0.63374 Alpha occ. eigenvalues -- -0.63374 -0.63374 -0.60226 -0.60226 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57875 -0.53928 -0.53927 -0.53927 Alpha virt. eigenvalues -- -0.11006 -0.11005 -0.11004 -0.10155 -0.05100 Alpha virt. eigenvalues -- -0.04129 -0.04128 -0.03825 -0.03825 -0.03825 Alpha virt. eigenvalues -- 0.00636 0.00636 0.00636 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02556 0.19722 0.19723 0.19724 0.24760 Alpha virt. eigenvalues -- 0.24762 0.29674 0.43577 0.43577 0.43579 Alpha virt. eigenvalues -- 0.46737 0.46738 0.46739 0.47402 0.56967 Alpha virt. eigenvalues -- 0.56967 0.57689 0.57690 0.57692 0.68545 Alpha virt. eigenvalues -- 0.68545 0.68545 0.69735 0.69735 0.69735 Alpha virt. eigenvalues -- 0.71102 0.71617 0.71618 0.71619 0.74107 Alpha virt. eigenvalues -- 0.74108 0.81611 0.81612 0.81612 1.09566 Alpha virt. eigenvalues -- 1.09569 1.09570 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23841 1.30725 1.30725 1.50577 1.50578 Alpha virt. eigenvalues -- 1.50582 1.75109 1.85229 1.85229 1.85229 Alpha virt. eigenvalues -- 1.85327 1.87425 1.87426 1.87999 1.88000 Alpha virt. eigenvalues -- 1.88000 1.93264 1.93264 1.93264 1.96535 Alpha virt. eigenvalues -- 1.96535 1.96536 2.14680 2.14680 2.14681 Alpha virt. eigenvalues -- 2.19106 2.19107 2.19107 2.19406 2.19406 Alpha virt. eigenvalues -- 2.41956 2.47499 2.47499 2.47500 2.61128 Alpha virt. eigenvalues -- 2.61128 2.65358 2.65358 2.65359 2.67379 Alpha virt. eigenvalues -- 2.67379 2.67379 2.95815 3.00643 3.00643 Alpha virt. eigenvalues -- 3.00644 3.22450 3.22451 3.22451 3.24325 Alpha virt. eigenvalues -- 3.24325 3.25149 3.25149 3.25150 3.34973 Alpha virt. eigenvalues -- 4.26250 4.27342 4.27342 4.27343 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34284 -10.37613 -10.37613 -10.37613 -10.37612 1 1 P 1S 0.99624 0.00000 0.00000 0.00000 -0.00002 2 2S 0.01418 -0.00002 -0.00009 -0.00001 -0.00032 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02733 -0.00007 -0.00028 -0.00004 -0.00107 7 3PX 0.00000 0.00037 0.00033 0.00001 -0.00011 8 3PY 0.00000 0.00033 -0.00034 -0.00016 0.00007 9 3PZ 0.00000 0.00010 -0.00013 0.00048 0.00001 10 4S 0.00415 0.00098 0.00405 0.00057 0.01528 11 4PX 0.00000 0.00193 0.00171 0.00007 -0.00058 12 4PY 0.00000 0.00173 -0.00177 -0.00084 0.00039 13 4PZ 0.00000 0.00052 -0.00067 0.00250 0.00005 14 5XX 0.00946 0.00003 -0.00005 -0.00001 -0.00022 15 5YY 0.00946 -0.00004 -0.00003 -0.00002 -0.00022 16 5ZZ 0.00946 -0.00002 -0.00009 0.00001 -0.00021 17 5XY 0.00000 0.00002 0.00002 0.00001 -0.00001 18 5XZ 0.00000 0.00000 0.00001 -0.00003 0.00000 19 5YZ 0.00000 -0.00001 0.00002 0.00002 -0.00001 20 2 C 1S 0.00000 -0.04922 -0.32098 -0.69608 0.62923 21 2S 0.00007 -0.00247 -0.01612 -0.03509 0.03199 22 2PX 0.00004 -0.00005 -0.00009 -0.00013 0.00012 23 2PY -0.00005 -0.00002 0.00011 0.00017 -0.00014 24 2PZ 0.00006 -0.00002 -0.00007 -0.00023 0.00015 25 3S 0.00069 0.00065 0.00454 0.01082 -0.01165 26 3PX -0.00003 0.00012 0.00005 0.00028 -0.00116 27 3PY 0.00004 0.00017 -0.00003 -0.00040 0.00141 28 3PZ -0.00005 -0.00001 -0.00017 0.00058 -0.00159 29 4XX -0.00002 0.00041 0.00289 0.00631 -0.00568 30 4YY -0.00004 0.00048 0.00289 0.00633 -0.00572 31 4ZZ -0.00007 0.00044 0.00296 0.00632 -0.00577 32 4XY 0.00006 0.00000 0.00000 -0.00008 0.00010 33 4XZ -0.00007 -0.00003 0.00002 0.00008 -0.00012 34 4YZ 0.00009 -0.00002 -0.00003 -0.00009 0.00016 35 3 H 1S -0.00007 0.00002 0.00009 0.00008 -0.00002 36 2S -0.00033 -0.00023 -0.00133 -0.00118 0.00090 37 3PX 0.00000 -0.00003 -0.00005 -0.00008 0.00009 38 3PY 0.00001 -0.00002 0.00005 0.00002 -0.00003 39 3PZ -0.00004 -0.00001 -0.00001 0.00015 -0.00013 40 4 H 1S -0.00007 -0.00002 0.00005 0.00011 -0.00001 41 2S -0.00033 0.00042 -0.00069 -0.00170 0.00071 42 3PX -0.00004 0.00006 0.00006 0.00012 -0.00016 43 3PY 0.00000 -0.00003 0.00004 0.00007 -0.00006 44 3PZ -0.00001 0.00003 0.00002 -0.00004 -0.00001 45 5 H 1S -0.00007 0.00004 0.00004 0.00011 -0.00002 46 2S -0.00033 -0.00062 -0.00051 -0.00169 0.00073 47 3PX -0.00001 -0.00004 -0.00001 -0.00002 0.00002 48 3PY 0.00004 0.00004 -0.00009 -0.00011 0.00016 49 3PZ 0.00000 -0.00002 -0.00001 -0.00009 0.00006 50 6 C 1S 0.00000 -0.57818 0.72208 0.03272 0.35937 51 2S 0.00007 -0.02914 0.03648 0.00166 0.01839 52 2PX 0.00000 -0.00005 -0.00002 0.00000 0.00002 53 2PY 0.00008 -0.00024 0.00029 0.00003 0.00012 54 2PZ 0.00003 -0.00008 0.00010 -0.00004 0.00004 55 3S 0.00069 0.00893 -0.01177 -0.00058 -0.00743 56 3PX 0.00000 0.00016 0.00009 0.00000 -0.00012 57 3PY -0.00007 0.00054 -0.00123 -0.00016 -0.00200 58 3PZ -0.00002 0.00017 -0.00040 0.00016 -0.00064 59 4XX 0.00002 0.00519 -0.00648 -0.00029 -0.00319 60 4YY -0.00016 0.00535 -0.00671 -0.00028 -0.00343 61 4ZZ 0.00001 0.00521 -0.00649 -0.00032 -0.00321 62 4XY -0.00001 -0.00003 -0.00005 0.00000 0.00000 63 4XZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 64 4YZ -0.00007 0.00006 -0.00009 -0.00005 -0.00009 65 7 H 1S -0.00007 0.00009 -0.00007 -0.00003 0.00002 66 2S -0.00033 -0.00150 0.00118 0.00057 0.00025 67 3PX 0.00001 -0.00008 0.00007 -0.00002 0.00006 68 3PY -0.00002 -0.00004 0.00000 0.00006 0.00000 69 3PZ -0.00003 0.00008 -0.00017 0.00002 -0.00009 70 8 H 1S -0.00007 0.00009 -0.00007 0.00003 0.00001 71 2S -0.00033 -0.00150 0.00122 -0.00049 0.00028 72 3PX 0.00001 -0.00008 0.00007 0.00003 0.00006 73 3PY -0.00003 0.00001 -0.00009 -0.00007 -0.00005 74 3PZ 0.00001 -0.00009 0.00014 0.00000 0.00007 75 9 H 1S -0.00007 0.00006 -0.00010 0.00000 0.00003 76 2S -0.00033 -0.00085 0.00182 0.00006 0.00006 77 3PX -0.00003 0.00015 -0.00015 -0.00001 -0.00011 78 3PY -0.00003 0.00006 0.00003 0.00001 -0.00005 79 3PZ -0.00001 0.00002 0.00001 -0.00003 -0.00001 80 10 C 1S 0.00000 0.80393 0.47515 0.02796 0.33626 81 2S 0.00007 0.04056 0.02403 0.00142 0.01722 82 2PX -0.00008 -0.00033 -0.00020 -0.00001 -0.00011 83 2PY -0.00003 -0.00012 -0.00002 0.00001 -0.00004 84 2PZ -0.00001 -0.00003 0.00000 -0.00005 -0.00001 85 3S 0.00069 -0.01269 -0.00791 -0.00050 -0.00707 86 3PX 0.00007 0.00098 0.00101 0.00009 0.00197 87 3PY 0.00002 0.00038 0.00013 -0.00004 0.00064 88 3PZ 0.00001 0.00011 0.00002 0.00020 0.00018 89 4XX -0.00016 -0.00746 -0.00440 -0.00026 -0.00322 90 4YY 0.00001 -0.00722 -0.00429 -0.00026 -0.00300 91 4ZZ 0.00002 -0.00722 -0.00426 -0.00024 -0.00298 92 4XY -0.00007 -0.00006 -0.00010 -0.00002 -0.00007 93 4XZ -0.00002 -0.00002 -0.00003 0.00005 -0.00002 94 4YZ -0.00001 0.00000 -0.00001 0.00001 -0.00001 95 11 H 1S -0.00007 -0.00009 -0.00007 0.00000 0.00003 96 2S -0.00033 0.00143 0.00141 0.00005 0.00002 97 3PX 0.00002 -0.00001 -0.00007 0.00000 0.00002 98 3PY 0.00003 0.00019 0.00006 0.00002 0.00011 99 3PZ 0.00001 0.00006 0.00002 -0.00003 0.00004 100 12 H 1S -0.00007 -0.00011 -0.00003 0.00003 0.00002 101 2S -0.00033 0.00183 0.00062 -0.00050 0.00023 102 3PX 0.00003 0.00003 0.00006 0.00007 0.00004 103 3PY -0.00001 -0.00013 -0.00006 -0.00001 -0.00007 104 3PZ 0.00002 0.00011 0.00011 0.00001 0.00006 105 13 H 1S -0.00007 -0.00011 -0.00003 -0.00003 0.00002 106 2S -0.00033 0.00183 0.00059 0.00056 0.00020 107 3PX 0.00003 0.00003 0.00006 -0.00007 0.00004 108 3PY 0.00000 -0.00004 0.00002 0.00000 -0.00002 109 3PZ -0.00002 -0.00016 -0.00012 0.00001 -0.00009 110 14 C 1S 0.00000 -0.05351 -0.36836 0.70675 0.58980 111 2S 0.00007 -0.00268 -0.01851 0.03565 0.03001 112 2PX 0.00004 -0.00005 -0.00010 0.00012 0.00011 113 2PY -0.00001 -0.00003 0.00005 -0.00001 -0.00003 114 2PZ -0.00008 0.00001 0.00014 -0.00029 -0.00020 115 3S 0.00069 0.00072 0.00528 -0.01112 -0.01103 116 3PX -0.00003 0.00012 0.00007 -0.00032 -0.00110 117 3PY 0.00001 0.00014 -0.00013 0.00000 0.00023 118 3PZ 0.00006 0.00010 0.00007 0.00084 0.00209 119 4XX -0.00002 0.00045 0.00332 -0.00641 -0.00532 120 4YY 0.00002 0.00049 0.00331 -0.00635 -0.00526 121 4ZZ -0.00014 0.00051 0.00340 -0.00650 -0.00553 122 4XY 0.00001 -0.00001 0.00001 0.00002 0.00001 123 4XZ 0.00010 0.00002 -0.00002 0.00012 0.00015 124 4YZ -0.00002 0.00003 -0.00002 -0.00004 -0.00002 125 15 H 1S -0.00007 -0.00002 0.00006 -0.00010 -0.00001 126 2S -0.00033 0.00041 -0.00081 0.00168 0.00062 127 3PX -0.00004 0.00006 0.00007 -0.00013 -0.00015 128 3PY -0.00001 -0.00001 0.00005 -0.00003 -0.00005 129 3PZ 0.00001 -0.00005 0.00001 -0.00007 -0.00002 130 16 H 1S -0.00007 0.00002 0.00009 -0.00007 -0.00002 131 2S -0.00033 -0.00023 -0.00141 0.00114 0.00084 132 3PX 0.00001 -0.00003 -0.00006 0.00008 0.00009 133 3PY -0.00001 -0.00002 0.00004 -0.00010 -0.00009 134 3PZ 0.00004 0.00000 0.00003 0.00012 0.00008 135 17 H 1S -0.00007 0.00004 0.00005 -0.00010 -0.00001 136 2S -0.00033 -0.00063 -0.00062 0.00169 0.00063 137 3PX -0.00001 -0.00004 -0.00002 0.00002 0.00002 138 3PY 0.00003 0.00002 -0.00009 0.00015 0.00016 139 3PZ 0.00002 0.00004 -0.00005 -0.00001 0.00005 6 7 8 9 10 O O O O O Eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99274 1 1 P 1S -0.27410 0.00000 0.00000 0.00000 0.04870 2 2S 1.02363 0.00000 0.00000 0.00000 -0.22111 3 2PX 0.00000 0.45805 0.73579 -0.48166 0.00000 4 2PY 0.00000 0.65842 0.07308 0.73779 0.00000 5 2PZ 0.00000 0.58298 -0.66065 -0.45482 0.00000 6 3S 0.07955 0.00000 0.00000 0.00000 0.44461 7 3PX 0.00000 0.01422 0.02284 -0.01495 0.00000 8 3PY 0.00000 0.02044 0.00227 0.02291 0.00000 9 3PZ 0.00000 0.01810 -0.02051 -0.01412 0.00000 10 4S -0.02337 0.00000 0.00000 0.00000 0.04182 11 4PX 0.00000 -0.00485 -0.00780 0.00510 0.00000 12 4PY 0.00000 -0.00698 -0.00077 -0.00782 -0.00002 13 4PZ 0.00000 -0.00618 0.00700 0.00482 0.00000 14 5XX -0.01862 0.00088 0.00063 -0.00010 -0.00136 15 5YY -0.01862 -0.00105 0.00026 -0.00028 -0.00136 16 5ZZ -0.01862 0.00017 -0.00089 0.00038 -0.00137 17 5XY 0.00000 0.00032 0.00030 -0.00056 0.00000 18 5XZ 0.00000 -0.00028 0.00074 0.00051 0.00000 19 5YZ 0.00000 -0.00017 -0.00012 -0.00087 0.00000 20 2 C 1S -0.00007 0.00003 -0.00002 -0.00011 -0.07890 21 2S 0.00007 -0.00027 0.00017 0.00117 0.14682 22 2PX -0.00024 0.00001 -0.00024 -0.00037 0.02188 23 2PY 0.00030 -0.00029 0.00007 0.00043 -0.02712 24 2PZ -0.00035 0.00002 0.00005 -0.00059 0.03126 25 3S -0.00138 0.00113 -0.00071 -0.00489 0.13657 26 3PX 0.00061 -0.00001 -0.00030 -0.00039 0.01012 27 3PY -0.00075 -0.00035 0.00008 0.00044 -0.01254 28 3PZ 0.00087 0.00000 0.00009 -0.00062 0.01446 29 4XX -0.00013 0.00001 -0.00025 -0.00019 -0.00258 30 4YY -0.00011 0.00031 -0.00002 -0.00023 -0.00148 31 4ZZ -0.00009 -0.00012 0.00015 -0.00043 -0.00043 32 4XY -0.00005 -0.00010 0.00028 0.00015 -0.00296 33 4XZ 0.00006 -0.00016 -0.00009 -0.00027 0.00341 34 4YZ -0.00007 -0.00023 -0.00010 0.00027 -0.00422 35 3 H 1S 0.00016 -0.00006 -0.00002 0.00038 0.04308 36 2S 0.00179 -0.00102 0.00181 0.00191 0.00897 37 3PX 0.00001 0.00000 0.00013 0.00006 -0.00146 38 3PY -0.00007 0.00014 -0.00011 -0.00011 -0.00033 39 3PZ 0.00022 -0.00009 0.00017 0.00026 0.00484 40 4 H 1S 0.00016 -0.00004 0.00011 0.00037 0.04308 41 2S 0.00179 -0.00155 -0.00090 0.00218 0.00897 42 3PX 0.00020 -0.00013 -0.00001 0.00023 0.00488 43 3PY -0.00005 0.00015 0.00004 -0.00010 0.00059 44 3PZ 0.00011 -0.00009 -0.00012 0.00020 0.00119 45 5 H 1S 0.00016 -0.00016 0.00007 0.00034 0.04308 46 2S 0.00179 0.00101 0.00007 0.00263 0.00897 47 3PX 0.00006 0.00008 0.00008 0.00014 0.00042 48 3PY -0.00021 -0.00004 -0.00001 -0.00030 -0.00502 49 3PZ 0.00006 0.00010 -0.00005 0.00018 -0.00054 50 6 C 1S -0.00007 0.00009 -0.00001 0.00006 -0.07890 51 2S 0.00007 -0.00100 0.00013 -0.00067 0.14682 52 2PX -0.00002 -0.00007 -0.00018 0.00013 0.00170 53 2PY -0.00050 0.00069 -0.00012 0.00039 0.04459 54 2PZ -0.00016 0.00013 0.00012 0.00029 0.01413 55 3S -0.00138 0.00419 -0.00053 0.00280 0.13657 56 3PX 0.00005 -0.00010 -0.00022 0.00017 0.00079 57 3PY 0.00124 0.00073 -0.00014 0.00040 0.02062 58 3PZ 0.00039 0.00012 0.00016 0.00033 0.00654 59 4XX -0.00016 0.00009 0.00004 0.00001 -0.00464 60 4YY -0.00002 0.00063 -0.00018 0.00025 0.00393 61 4ZZ -0.00015 0.00001 0.00005 0.00023 -0.00379 62 4XY 0.00001 -0.00012 -0.00029 0.00017 0.00038 63 4XZ 0.00000 -0.00008 -0.00001 0.00014 0.00012 64 4YZ 0.00005 0.00009 0.00020 0.00030 0.00314 65 7 H 1S 0.00016 -0.00030 -0.00003 -0.00023 0.04308 66 2S 0.00179 -0.00208 0.00175 -0.00076 0.00897 67 3PX -0.00005 0.00008 0.00004 -0.00003 -0.00199 68 3PY 0.00015 -0.00026 0.00021 -0.00007 0.00156 69 3PZ 0.00016 -0.00014 0.00008 -0.00012 0.00439 70 8 H 1S 0.00016 -0.00035 0.00005 -0.00015 0.04308 71 2S 0.00179 -0.00107 -0.00006 -0.00261 0.00897 72 3PX -0.00006 0.00006 0.00007 0.00001 -0.00207 73 3PY 0.00022 -0.00017 0.00001 -0.00035 0.00379 74 3PZ -0.00005 0.00003 -0.00006 -0.00006 -0.00264 75 9 H 1S 0.00016 -0.00028 0.00010 -0.00025 0.04308 76 2S 0.00179 -0.00261 -0.00096 -0.00048 0.00897 77 3PX 0.00013 -0.00010 0.00002 -0.00008 0.00435 78 3PY 0.00018 -0.00034 -0.00010 -0.00005 0.00248 79 3PZ 0.00005 -0.00007 -0.00010 -0.00008 0.00074 80 10 C 1S -0.00007 -0.00008 -0.00008 0.00003 -0.07889 81 2S 0.00007 0.00082 0.00082 -0.00035 0.14682 82 2PX 0.00050 0.00059 0.00052 -0.00018 -0.04466 83 2PY 0.00015 0.00006 0.00019 -0.00026 -0.01348 84 2PZ 0.00004 -0.00008 0.00021 0.00008 -0.00379 85 3S -0.00138 -0.00344 -0.00342 0.00145 0.13657 86 3PX -0.00124 0.00063 0.00054 -0.00018 -0.02066 87 3PY -0.00037 0.00003 0.00021 -0.00032 -0.00623 88 3PZ -0.00011 -0.00011 0.00026 0.00011 -0.00176 89 4XX -0.00002 -0.00058 -0.00040 0.00006 0.00396 90 4YY -0.00015 -0.00006 -0.00005 0.00018 -0.00387 91 4ZZ -0.00016 0.00004 -0.00015 0.00002 -0.00459 92 4XY 0.00005 0.00002 -0.00019 0.00034 0.00300 93 4XZ 0.00001 0.00014 -0.00028 -0.00012 0.00084 94 4YZ 0.00000 0.00005 -0.00013 -0.00011 0.00025 95 11 H 1S 0.00016 0.00021 0.00028 -0.00016 0.04308 96 2S 0.00179 0.00260 0.00101 0.00044 0.00898 97 3PX -0.00014 -0.00031 -0.00011 -0.00006 -0.00134 98 3PY -0.00017 -0.00018 -0.00010 0.00004 -0.00466 99 3PZ -0.00005 -0.00002 -0.00009 -0.00005 -0.00146 100 12 H 1S 0.00016 0.00026 0.00028 -0.00004 0.04308 101 2S 0.00179 0.00157 0.00095 -0.00214 0.00897 102 3PX -0.00020 -0.00024 -0.00013 0.00027 -0.00329 103 3PY 0.00004 0.00004 -0.00001 0.00008 0.00226 104 3PZ -0.00010 -0.00002 -0.00011 0.00005 -0.00312 105 13 H 1S 0.00016 0.00030 0.00020 -0.00013 0.04308 106 2S 0.00179 0.00056 0.00275 -0.00029 0.00897 107 3PX -0.00020 -0.00010 -0.00036 0.00002 -0.00321 108 3PY -0.00003 0.00003 -0.00009 0.00009 0.00003 109 3PZ 0.00011 0.00007 0.00004 -0.00005 0.00391 110 14 C 1S -0.00007 -0.00004 0.00011 0.00001 -0.07889 111 2S 0.00007 0.00045 -0.00111 -0.00015 0.14682 112 2PX -0.00024 -0.00029 0.00027 0.00017 0.02109 113 2PY 0.00004 -0.00012 -0.00010 -0.00018 -0.00399 114 2PZ 0.00047 0.00022 -0.00073 -0.00001 -0.04159 115 3S -0.00138 -0.00188 0.00466 0.00063 0.13656 116 3PX 0.00058 -0.00033 0.00027 0.00021 0.00974 117 3PY -0.00011 -0.00016 -0.00011 -0.00023 -0.00186 118 3PZ -0.00115 0.00022 -0.00077 0.00000 -0.01924 119 4XX -0.00013 -0.00019 0.00012 0.00020 -0.00273 120 4YY -0.00016 -0.00007 0.00005 0.00002 -0.00458 121 4ZZ -0.00003 -0.00006 0.00064 -0.00011 0.00282 122 4XY -0.00001 -0.00006 -0.00002 -0.00024 -0.00042 123 4XZ -0.00008 0.00032 -0.00019 -0.00014 -0.00437 124 4YZ 0.00001 0.00021 0.00012 0.00020 0.00083 125 15 H 1S 0.00016 0.00020 -0.00032 -0.00007 0.04308 126 2S 0.00179 -0.00050 -0.00276 0.00027 0.00896 127 3PX 0.00019 0.00001 -0.00026 -0.00003 0.00486 128 3PY 0.00003 0.00006 0.00000 0.00007 0.00119 129 3PZ -0.00012 0.00007 0.00029 -0.00006 -0.00073 130 16 H 1S 0.00016 0.00013 -0.00036 0.00003 0.04308 131 2S 0.00179 0.00103 -0.00186 -0.00186 0.00897 132 3PX 0.00000 0.00009 -0.00002 -0.00010 -0.00155 133 3PY 0.00006 0.00008 -0.00003 0.00003 0.00251 134 3PZ -0.00022 -0.00012 0.00028 0.00022 -0.00411 135 17 H 1S 0.00016 0.00008 -0.00036 -0.00009 0.04308 136 2S 0.00179 0.00206 -0.00179 0.00072 0.00898 137 3PX 0.00006 0.00016 -0.00006 -0.00002 0.00039 138 3PY -0.00014 -0.00006 0.00013 0.00003 -0.00441 139 3PZ -0.00017 -0.00022 0.00024 -0.00011 -0.00246 11 12 13 14 15 O O O O O Eigenvalues -- -0.89084 -0.89084 -0.89084 -0.73299 -0.63374 1 1 P 1S 0.00000 0.00000 0.00000 0.04868 0.00000 2 2S 0.00000 0.00000 0.00000 -0.21778 0.00000 3 2PX -0.07496 0.00034 -0.00012 0.00000 -0.08766 4 2PY -0.00025 -0.06764 -0.03229 0.00000 -0.04591 5 2PZ 0.00026 0.03229 -0.06764 0.00000 0.04497 6 3S 0.00000 0.00001 0.00001 0.50110 0.00001 7 3PX 0.16758 -0.00076 0.00027 0.00001 0.21944 8 3PY 0.00056 0.15124 0.07219 0.00000 0.11493 9 3PZ -0.00057 -0.07219 0.15123 0.00000 -0.11256 10 4S 0.00001 -0.00003 0.00000 0.20400 -0.00002 11 4PX -0.00389 0.00001 -0.00003 0.00000 0.11824 12 4PY -0.00001 -0.00350 -0.00169 -0.00002 0.06193 13 4PZ 0.00002 0.00169 -0.00351 0.00000 -0.06065 14 5XX 0.02800 0.01307 0.01130 -0.00694 -0.00634 15 5YY -0.00474 -0.01545 -0.02964 -0.00694 0.00155 16 5ZZ -0.02326 0.00238 0.01834 -0.00694 0.00480 17 5XY 0.01931 -0.00827 0.00452 0.00000 -0.00233 18 5XZ 0.00528 0.01838 -0.02094 0.00000 -0.00422 19 5YZ 0.00746 -0.02592 0.00041 0.00000 0.00193 20 2 C 1S 0.08060 -0.14142 0.06157 0.05483 0.00316 21 2S -0.15543 0.27273 -0.11874 -0.10911 -0.00520 22 2PX 0.01301 0.00452 -0.00197 0.07051 0.21259 23 2PY 0.00329 0.00841 0.00920 -0.08739 0.06467 24 2PZ -0.00379 -0.00018 0.01125 0.10072 -0.05762 25 3S -0.15109 0.26512 -0.11543 -0.12176 -0.01533 26 3PX -0.00028 0.00628 -0.00273 0.01830 0.08060 27 3PY 0.00446 -0.00482 0.00483 -0.02267 0.02721 28 3PZ -0.00514 0.00757 -0.00093 0.02614 -0.02482 29 4XX 0.00395 -0.00498 0.00230 0.00142 -0.00389 30 4YY 0.00273 -0.00593 0.00144 0.00325 0.00022 31 4ZZ 0.00248 -0.00517 0.00326 0.00497 0.00476 32 4XY -0.00013 -0.00019 0.00049 -0.00489 -0.00650 33 4XZ 0.00036 0.00058 -0.00001 0.00564 -0.00138 34 4YZ 0.00053 -0.00013 0.00011 -0.00699 0.00341 35 3 H 1S -0.05155 0.09814 -0.04765 -0.07238 0.08448 36 2S -0.01154 0.02783 -0.01697 -0.04159 0.05663 37 3PX 0.00263 -0.00373 0.00174 0.00375 0.00264 38 3PY -0.00027 0.00074 0.00035 -0.00196 0.00061 39 3PZ -0.00434 0.00871 -0.00423 -0.00332 0.00409 40 4 H 1S -0.06138 0.09447 -0.04320 -0.07239 -0.13483 41 2S -0.02124 0.02421 -0.01258 -0.04160 -0.09185 42 3PX -0.00566 0.00875 -0.00416 -0.00421 -0.00438 43 3PY -0.00115 0.00268 -0.00065 -0.00312 0.00010 44 3PZ -0.00119 0.00094 -0.00012 0.00124 -0.00301 45 5 H 1S -0.05446 0.10110 -0.03704 -0.07239 0.02941 46 2S -0.01441 0.03076 -0.00650 -0.04160 0.01937 47 3PX 0.00057 0.00025 0.00013 0.00140 0.00421 48 3PY 0.00514 -0.00946 0.00337 0.00391 -0.00064 49 3PZ 0.00124 -0.00236 0.00156 0.00342 -0.00100 50 6 C 1S 0.00668 0.12695 0.11886 0.05483 -0.00673 51 2S -0.01289 -0.24482 -0.22921 -0.10911 0.01107 52 2PX 0.01560 -0.00039 -0.00027 0.00547 0.18176 53 2PY -0.00039 0.00571 -0.00112 0.14370 -0.01748 54 2PZ -0.00019 -0.00939 0.01161 0.04555 -0.13190 55 3S -0.01252 -0.23797 -0.22282 -0.12176 0.03266 56 3PX 0.00329 -0.00045 -0.00040 0.00142 0.07072 57 3PY -0.00059 -0.00852 -0.00936 0.03729 0.00083 58 3PZ -0.00021 -0.00508 -0.00043 0.01182 -0.04869 59 4XX 0.00054 0.00501 0.00469 -0.00198 -0.00605 60 4YY 0.00015 0.00486 0.00373 0.01220 -0.00211 61 4ZZ 0.00007 0.00455 0.00510 -0.00058 0.00585 62 4XY 0.00114 -0.00010 -0.00001 0.00062 0.00149 63 4XZ 0.00035 0.00010 -0.00015 0.00020 -0.00423 64 4YZ 0.00003 -0.00089 0.00052 0.00520 -0.00305 65 7 H 1S -0.00138 -0.08407 -0.08654 -0.07239 0.12743 66 2S 0.00190 -0.02101 -0.02740 -0.04160 0.08747 67 3PX 0.00061 0.00350 0.00374 0.00264 0.00001 68 3PY 0.00022 -0.00068 -0.00160 0.00195 0.00179 69 3PZ 0.00007 -0.00739 -0.00728 -0.00426 0.00473 70 8 H 1S -0.00130 -0.09186 -0.07823 -0.07239 0.00900 71 2S 0.00198 -0.02869 -0.01920 -0.04160 0.00729 72 3PX 0.00060 0.00411 0.00338 0.00274 0.00291 73 3PY 0.00023 -0.00578 -0.00443 -0.00084 -0.00020 74 3PZ 0.00006 0.00530 0.00524 0.00456 -0.00315 75 9 H 1S -0.01120 -0.08773 -0.08208 -0.07239 -0.09183 76 2S -0.00779 -0.02462 -0.02300 -0.04160 -0.06096 77 3PX -0.00070 -0.00798 -0.00746 -0.00531 -0.00126 78 3PY -0.00095 -0.00270 -0.00277 0.00081 -0.00367 79 3PZ -0.00029 -0.00120 -0.00033 0.00031 -0.00344 80 10 C 1S -0.16619 -0.03839 -0.03460 0.05483 0.01880 81 2S 0.32048 0.07403 0.06672 -0.10911 -0.03094 82 2PX 0.00462 -0.00261 -0.00226 -0.14394 -0.13586 83 2PY -0.00326 0.01333 0.00604 -0.04343 0.00031 84 2PZ -0.00099 -0.00694 0.01390 -0.01223 -0.12285 85 3S 0.31154 0.07197 0.06487 -0.12176 -0.09130 86 3PX -0.01179 -0.00351 -0.00315 -0.03735 -0.03135 87 3PY -0.00454 0.00193 0.00048 -0.01127 0.00654 88 3PZ -0.00129 -0.00172 0.00271 -0.00318 -0.04579 89 4XX -0.00599 -0.00093 -0.00085 0.01224 0.00730 90 4YY -0.00630 -0.00203 -0.00175 -0.00071 -0.00217 91 4ZZ -0.00660 -0.00140 -0.00133 -0.00190 0.00132 92 4XY 0.00052 -0.00080 -0.00025 0.00496 0.00324 93 4XZ 0.00015 0.00061 -0.00102 0.00140 -0.00052 94 4YZ 0.00012 -0.00013 -0.00029 0.00042 0.00396 95 11 H 1S 0.11310 0.03115 0.02825 -0.07239 -0.03864 96 2S 0.03050 0.01201 0.01100 -0.04160 -0.02950 97 3PX -0.00075 -0.00074 -0.00068 -0.00224 -0.00327 98 3PY -0.01044 -0.00264 -0.00264 0.00466 0.00284 99 3PZ -0.00330 -0.00126 -0.00037 0.00150 -0.00135 100 12 H 1S 0.11606 0.02039 0.02596 -0.07238 -0.10229 101 2S 0.03343 0.00139 0.00874 -0.04160 -0.07259 102 3PX -0.00577 -0.00055 -0.00158 0.00021 0.00081 103 3PY 0.00605 0.00159 0.00162 -0.00402 -0.00391 104 3PZ -0.00749 -0.00136 -0.00119 0.00358 0.00230 105 13 H 1S 0.11599 0.02818 0.01764 -0.07239 0.01620 106 2S 0.03336 0.00908 0.00052 -0.04160 0.00762 107 3PX -0.00558 -0.00163 -0.00037 0.00011 -0.00417 108 3PY 0.00058 0.00066 0.00046 -0.00122 -0.00054 109 3PZ 0.00972 0.00214 0.00182 -0.00524 -0.00257 110 14 C 1S 0.07890 0.05286 -0.14584 0.05483 -0.01524 111 2S -0.15215 -0.10194 0.28125 -0.10911 0.02508 112 2PX 0.01315 -0.00172 0.00458 0.06797 0.06290 113 2PY 0.00052 0.01441 0.00587 -0.01288 0.12083 114 2PZ 0.00481 -0.00347 0.00510 -0.13403 0.14751 115 3S -0.14792 -0.09910 0.27338 -0.12176 0.07398 116 3PX -0.00009 -0.00228 0.00626 0.01763 0.03251 117 3PY 0.00065 0.00342 0.00024 -0.00335 0.04529 118 3PZ 0.00667 0.00305 -0.00935 -0.03479 0.04109 119 4XX 0.00388 0.00201 -0.00518 0.00118 -0.00518 120 4YY 0.00301 0.00179 -0.00593 -0.00189 0.00596 121 4ZZ 0.00208 0.00222 -0.00547 0.01035 -0.00601 122 4XY 0.00011 0.00039 0.00015 -0.00069 -0.00110 123 4XZ -0.00042 0.00026 -0.00061 -0.00723 0.00091 124 4YZ -0.00003 -0.00105 -0.00031 0.00137 -0.00195 125 15 H 1S -0.06023 -0.03743 0.09763 -0.07238 -0.05470 126 2S -0.02094 -0.01114 0.02516 -0.04160 -0.03432 127 3PX -0.00554 -0.00363 0.00905 -0.00425 -0.00190 128 3PY -0.00162 -0.00045 0.00282 -0.00185 0.00178 129 3PZ 0.00043 -0.00016 0.00061 -0.00273 0.00447 130 16 H 1S -0.05033 -0.04156 0.10148 -0.07239 0.04606 131 2S -0.01117 -0.01521 0.02898 -0.04160 0.03390 132 3PX 0.00266 0.00158 -0.00403 0.00380 -0.00069 133 3PY -0.00265 -0.00180 0.00576 -0.00350 0.00427 134 3PZ 0.00325 0.00321 -0.00686 0.00151 0.00085 135 17 H 1S -0.05330 -0.03080 0.10378 -0.07239 0.10972 136 2S -0.01409 -0.00460 0.03124 -0.04159 0.07698 137 3PX 0.00058 0.00014 0.00021 0.00136 0.00115 138 3PY 0.00481 0.00309 -0.00935 0.00518 -0.00452 139 3PZ 0.00191 0.00045 -0.00360 -0.00056 0.00011 16 17 18 19 20 O O O O O Eigenvalues -- -0.63374 -0.63374 -0.60226 -0.60226 -0.57876 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.05794 -0.02780 -0.00001 -0.00001 0.00000 4 2PY -0.08937 -0.04147 -0.00002 0.00000 -0.00001 5 2PZ 0.02170 -0.09655 -0.00001 0.00000 0.00001 6 3S 0.00003 0.00001 0.00000 0.00001 -0.00002 7 3PX -0.14503 0.06960 0.00002 0.00003 0.00000 8 3PY 0.22371 0.10382 0.00005 0.00001 0.00002 9 3PZ -0.05433 0.24168 0.00003 -0.00001 -0.00002 10 4S -0.00006 0.00001 -0.00001 -0.00002 0.00002 11 4PX -0.07815 0.03749 -0.00001 0.00002 -0.00001 12 4PY 0.12055 0.05592 0.00002 -0.00001 -0.00002 13 4PZ -0.02929 0.13021 0.00001 0.00000 -0.00002 14 5XX 0.00046 -0.00400 -0.02252 -0.00595 0.00000 15 5YY 0.00353 0.00668 0.00592 -0.01982 -0.00001 16 5ZZ -0.00399 -0.00268 0.01660 0.02578 0.00000 17 5XY 0.00372 -0.00220 0.04212 0.00273 0.00000 18 5XZ -0.00202 0.00448 0.00473 0.03280 0.00000 19 5YZ 0.00581 -0.00076 -0.01900 0.02983 0.00000 20 2 C 1S 0.01883 -0.01078 0.00000 0.00000 0.00000 21 2S -0.03099 0.01774 0.00000 0.00000 0.00000 22 2PX 0.03491 -0.03140 0.17803 -0.09120 0.23285 23 2PY -0.00603 0.20013 -0.01623 -0.18370 0.03261 24 2PZ 0.17955 0.07585 -0.13870 -0.09554 -0.13466 25 3S -0.09143 0.05234 0.00000 0.00001 0.00000 26 3PX 0.00309 -0.00617 0.10353 -0.05300 0.11482 27 3PY 0.01060 0.07014 -0.00941 -0.10683 0.01608 28 3PZ 0.05465 0.03793 -0.08063 -0.05557 -0.06641 29 4XX -0.00059 -0.00485 -0.00278 0.00639 -0.00757 30 4YY 0.00477 0.00324 -0.00273 -0.00612 -0.00148 31 4ZZ 0.00229 -0.00209 0.00551 -0.00027 0.00905 32 4XY -0.00090 0.00314 -0.00486 0.00136 -0.00627 33 4XZ 0.00625 0.00289 -0.00480 -0.00254 -0.00659 34 4YZ -0.00272 0.00571 0.00093 -0.00416 0.00189 35 3 H 1S -0.10079 -0.05274 0.12688 0.03667 0.14411 36 2S -0.07159 -0.03379 0.07833 0.02260 0.10453 37 3PX 0.00364 -0.00036 0.00040 -0.00240 0.00078 38 3PY -0.00062 0.00451 -0.00018 -0.00321 0.00072 39 3PZ -0.00275 -0.00185 0.00427 0.00026 0.00474 40 4 H 1S -0.04145 -0.01330 -0.09521 0.09154 -0.14317 41 2S -0.03141 -0.00707 -0.05875 0.05653 -0.10387 42 3PX -0.00220 -0.00121 -0.00211 0.00344 -0.00346 43 3PY -0.00161 0.00430 -0.00142 -0.00214 -0.00114 44 3PZ 0.00362 0.00064 -0.00329 -0.00087 -0.00320 45 5 H 1S 0.01733 0.13753 -0.03167 -0.12822 -0.00095 46 2S 0.00838 0.09502 -0.01958 -0.07913 -0.00069 47 3PX 0.00151 -0.00023 0.00310 -0.00175 0.00393 48 3PY -0.00107 -0.00505 0.00148 0.00392 0.00060 49 3PZ 0.00458 -0.00020 -0.00206 -0.00013 -0.00226 50 6 C 1S -0.01543 -0.01405 0.00000 0.00000 0.00000 51 2S 0.02539 0.02313 0.00001 0.00000 0.00001 52 2PX -0.13304 0.04992 -0.21642 -0.06529 -0.00055 53 2PY -0.07398 -0.15218 -0.01231 0.06771 -0.00052 54 2PZ -0.12969 0.12884 0.06470 -0.20578 0.00162 55 3S 0.07492 0.06822 0.00002 0.00000 -0.00003 56 3PX -0.05087 0.01994 -0.12584 -0.03797 -0.00027 57 3PY -0.01122 -0.04309 -0.00716 0.03937 -0.00027 58 3PZ -0.04472 0.05495 0.03763 -0.11966 0.00080 59 4XX 0.00492 -0.00103 0.00724 0.00194 0.00003 60 4YY -0.00643 -0.00518 -0.00039 -0.00151 0.00002 61 4ZZ -0.00379 0.00138 -0.00685 -0.00043 -0.00004 62 4XY 0.00077 -0.00221 0.00125 0.00303 -0.00001 63 4XZ -0.00407 0.00629 0.00267 -0.00755 0.00007 64 4YZ -0.00090 -0.00295 0.00168 0.00274 -0.00002 65 7 H 1S 0.04849 -0.03855 -0.09530 0.09145 -0.00107 66 2S 0.03557 -0.02360 -0.05882 0.05645 -0.00077 67 3PX -0.00409 0.00146 -0.00149 -0.00338 -0.00021 68 3PY -0.00151 -0.00464 -0.00126 0.00219 0.00003 69 3PZ 0.00068 0.00063 -0.00367 0.00099 -0.00014 70 8 H 1S -0.05406 0.13067 -0.03148 -0.12825 0.00073 71 2S -0.03384 0.09097 -0.01944 -0.07916 0.00052 72 3PX -0.00153 -0.00285 -0.00302 0.00209 0.00020 73 3PY -0.00467 0.00285 -0.00141 -0.00367 0.00005 74 3PZ -0.00162 -0.00276 0.00222 0.00079 -0.00013 75 9 H 1S 0.10790 0.00110 0.12682 0.03681 0.00035 76 2S 0.07580 0.00323 0.07828 0.02272 0.00025 77 3PX 0.00419 0.00171 0.00282 0.00078 0.00001 78 3PY 0.00111 -0.00365 0.00257 0.00200 -0.00008 79 3PZ -0.00168 0.00209 0.00195 -0.00339 0.00028 80 10 C 1S -0.00632 0.00934 0.00000 0.00000 0.00000 81 2S 0.01039 -0.01537 -0.00001 0.00000 0.00000 82 2PX -0.01485 -0.10089 -0.06564 -0.01667 0.00294 83 2PY 0.22238 0.03978 0.21657 -0.00836 -0.08217 84 2PZ -0.03689 0.19140 0.00320 0.22550 0.25713 85 3S 0.03069 -0.04535 0.00000 -0.00001 0.00001 86 3PX -0.01291 -0.02851 -0.03817 -0.00969 0.00144 87 3PY 0.08400 0.01859 0.12592 -0.00486 -0.04051 88 3PZ -0.01489 0.07504 0.00185 0.13111 0.12680 89 4XX -0.00188 0.00404 -0.00053 -0.00006 0.00016 90 4YY 0.00298 0.00614 0.00521 0.00534 0.00491 91 4ZZ -0.00327 -0.00697 -0.00467 -0.00527 -0.00507 92 4XY -0.00262 -0.00054 0.00004 -0.00158 -0.00282 93 4XZ -0.00214 0.00179 -0.00148 0.00434 0.00854 94 4YZ 0.00727 -0.00240 0.00655 -0.00435 -0.00806 95 11 H 1S 0.12690 0.04979 0.12686 0.03683 -0.00037 96 2S 0.08703 0.03206 0.07831 0.02274 -0.00027 97 3PX -0.00204 -0.00347 -0.00220 -0.00060 0.00005 98 3PY -0.00348 -0.00187 -0.00302 -0.00213 -0.00137 99 3PZ -0.00306 0.00272 -0.00210 0.00335 0.00435 100 12 H 1S -0.09374 0.02875 -0.09534 0.09142 0.14329 101 2S -0.06234 0.01781 -0.05884 0.05644 0.10395 102 3PX 0.00399 -0.00355 0.00187 -0.00320 -0.00397 103 3PY 0.00186 0.00099 0.00098 0.00257 0.00264 104 3PZ 0.00275 0.00271 0.00358 0.00059 -0.00076 105 13 H 1S 0.00874 -0.14049 -0.03154 -0.12827 -0.14293 106 2S 0.00705 -0.09678 -0.01947 -0.07919 -0.10367 107 3PX -0.00029 0.00341 -0.00018 0.00367 0.00394 108 3PY 0.00428 0.00046 0.00373 -0.00050 -0.00172 109 3PZ 0.00011 -0.00382 -0.00146 -0.00218 -0.00221 110 14 C 1S 0.00292 0.01549 0.00000 0.00000 0.00000 111 2S -0.00480 -0.02549 0.00000 0.00001 0.00000 112 2PX -0.09944 0.18429 0.10406 0.17315 -0.23522 113 2PY 0.18529 0.06434 -0.18801 0.12434 0.05003 114 2PZ -0.09257 -0.04208 0.07082 0.07589 -0.12408 115 3S -0.01414 -0.07524 0.00000 0.00000 0.00000 116 3PX -0.04009 0.06309 0.06050 0.10067 -0.11599 117 3PY 0.07207 0.02650 -0.10933 0.07230 0.02467 118 3PZ -0.03280 0.00003 0.04118 0.04413 -0.06119 119 4XX -0.00189 -0.00310 0.00120 -0.00692 0.00741 120 4YY 0.00304 0.00404 -0.00344 0.00678 -0.00348 121 4ZZ -0.00015 0.00439 0.00224 0.00014 -0.00393 122 4XY 0.00733 -0.00312 -0.00595 -0.00340 0.00910 123 4XZ -0.00254 -0.00544 0.00252 -0.00166 -0.00205 124 4YZ 0.00351 -0.00129 -0.00488 -0.00099 0.00617 125 15 H 1S 0.02799 -0.12766 -0.03153 -0.12826 0.14292 126 2S 0.01843 -0.08920 -0.01947 -0.07918 0.10368 127 3PX -0.00018 -0.00466 0.00010 -0.00401 0.00340 128 3PY 0.00375 -0.00106 -0.00379 0.00025 0.00280 129 3PZ -0.00222 -0.00070 0.00129 0.00152 -0.00202 130 16 H 1S -0.13399 0.00188 0.12683 0.03687 -0.14398 131 2S -0.09122 -0.00147 0.07828 0.02276 -0.10444 132 3PX 0.00087 0.00436 -0.00103 0.00222 -0.00069 133 3PY -0.00087 0.00061 0.00063 0.00334 -0.00332 134 3PZ 0.00517 -0.00142 -0.00412 -0.00022 0.00347 135 17 H 1S 0.08666 0.02301 -0.09531 0.09142 0.00107 136 2S 0.05815 0.01283 -0.05883 0.05643 0.00077 137 3PX -0.00124 0.00413 0.00174 0.00314 -0.00397 138 3PY -0.00119 0.00067 0.00170 -0.00261 0.00079 139 3PZ -0.00461 -0.00238 0.00338 -0.00070 -0.00212 21 22 23 24 25 O O O O O Eigenvalues -- -0.57876 -0.57875 -0.53928 -0.53927 -0.53927 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.14491 -0.02635 0.00904 4 2PY 0.00000 0.00000 0.02291 -0.13996 -0.04079 5 2PZ 0.00000 -0.00001 -0.01586 0.03865 -0.14153 6 3S 0.00001 0.00002 -0.00001 0.00002 0.00000 7 3PX 0.00000 -0.00001 0.38312 0.06968 -0.02390 8 3PY -0.00001 0.00000 -0.06057 0.37002 0.10783 9 3PZ 0.00000 0.00002 0.04193 -0.10217 0.37420 10 4S 0.00000 -0.00007 0.00002 -0.00004 0.00000 11 4PX 0.00003 0.00000 0.01290 0.00233 -0.00084 12 4PY 0.00000 -0.00001 -0.00203 0.01247 0.00360 13 4PZ -0.00002 0.00001 0.00142 -0.00341 0.01260 14 5XX -0.00001 0.00000 0.05505 0.04285 0.01567 15 5YY 0.00000 0.00000 -0.00574 -0.04549 -0.05728 16 5ZZ 0.00001 0.00001 -0.04931 0.00264 0.04161 17 5XY 0.00001 0.00000 0.04491 -0.00803 0.00995 18 5XZ 0.00000 0.00000 0.00219 0.03290 -0.05206 19 5YZ 0.00000 0.00000 0.02668 -0.05140 0.00906 20 2 C 1S 0.00000 0.00000 0.00941 -0.00971 0.00684 21 2S 0.00000 0.00000 -0.01675 0.01729 -0.01219 22 2PX 0.07779 0.06382 -0.20350 0.04109 -0.03815 23 2PY 0.22690 -0.04630 0.10175 -0.21674 0.01884 24 2PZ 0.14239 -0.08485 -0.10714 0.13204 -0.20282 25 3S -0.00001 -0.00001 -0.06803 0.07024 -0.04950 26 3PX 0.03837 0.03148 -0.09740 0.03027 -0.02517 27 3PY 0.11189 -0.02285 0.05816 -0.10647 0.01936 28 3PZ 0.07021 -0.04183 -0.06279 0.07377 -0.09761 29 4XX -0.00922 -0.00036 0.00828 0.00508 0.00202 30 4YY 0.01140 -0.00345 -0.00100 -0.00650 -0.00779 31 4ZZ -0.00218 0.00381 -0.00714 0.00127 0.00588 32 4XY -0.00138 -0.00190 0.00665 -0.00283 0.00324 33 4XZ 0.00383 -0.00335 -0.00124 0.00680 -0.00753 34 4YZ 0.00531 -0.00068 0.00634 -0.00831 0.00291 35 3 H 1S -0.07179 0.07018 -0.01452 -0.04756 0.10980 36 2S -0.05208 0.05092 -0.01385 -0.04356 0.10133 37 3PX 0.00283 -0.00027 -0.00365 0.00208 -0.00338 38 3PY 0.00368 -0.00046 0.00195 -0.00440 0.00102 39 3PZ -0.00111 0.00205 -0.00248 0.00032 0.00097 40 4 H 1S -0.09828 -0.02634 0.11575 0.02018 0.02686 41 2S -0.07128 -0.01910 0.10672 0.01911 0.02454 42 3PX -0.00370 -0.00022 0.00171 0.00151 0.00065 43 3PY 0.00252 -0.00124 0.00383 -0.00391 0.00091 44 3PZ 0.00160 -0.00177 -0.00177 0.00262 -0.00375 45 5 H 1S 0.17007 -0.04383 0.03107 -0.10922 -0.04039 46 2S 0.12338 -0.03178 0.02832 -0.10067 -0.03768 47 3PX 0.00129 0.00084 -0.00394 0.00115 -0.00068 48 3PY -0.00499 0.00145 0.00032 0.00112 0.00208 49 3PZ 0.00027 -0.00074 -0.00270 0.00441 -0.00326 50 6 C 1S 0.00000 0.00000 -0.00121 0.01259 0.00835 51 2S 0.00000 0.00000 0.00215 -0.02243 -0.01486 52 2PX -0.20285 -0.20270 -0.13854 -0.03199 0.00428 53 2PY 0.06830 -0.05431 0.03888 -0.30993 -0.15550 54 2PZ -0.19111 0.19565 -0.00988 -0.01851 -0.17282 55 3S 0.00000 0.00001 0.00876 -0.09104 -0.06037 56 3PX -0.10003 -0.09995 -0.05747 -0.01462 0.00091 57 3PY 0.03368 -0.02678 0.01953 -0.16372 -0.08778 58 3PZ -0.09423 0.09647 -0.00306 -0.01875 -0.07918 59 4XX 0.00791 0.00840 0.00645 0.00778 0.00360 60 4YY -0.00321 0.00129 -0.00050 -0.00937 -0.01048 61 4ZZ -0.00471 -0.00969 -0.00597 0.00177 0.00700 62 4XY 0.00651 0.00107 0.00706 -0.00101 0.00083 63 4XZ -0.00764 0.00944 0.00080 0.00389 -0.00629 64 4YZ 0.00619 -0.00109 0.00362 -0.00950 0.00058 65 7 H 1S 0.04717 -0.16916 -0.04011 0.00644 0.11349 66 2S 0.03422 -0.12272 -0.03708 0.00539 0.10468 67 3PX -0.00444 0.00052 -0.00165 -0.00091 -0.00254 68 3PY 0.00154 -0.00237 0.00064 -0.00595 -0.00275 69 3PZ -0.00096 -0.00468 -0.00192 0.00018 0.00184 70 8 H 1S -0.17012 0.04371 -0.06703 0.09661 -0.02647 71 2S -0.12341 0.03171 -0.06199 0.08886 -0.02488 72 3PX 0.00068 -0.00440 -0.00100 -0.00299 0.00056 73 3PY -0.00465 0.00058 -0.00106 -0.00320 -0.00361 74 3PZ 0.00241 0.00181 0.00207 -0.00388 -0.00254 75 9 H 1S 0.12294 0.12546 0.09012 0.07404 0.03035 76 2S 0.08918 0.09102 0.08348 0.06798 0.02772 77 3PX 0.00266 0.00279 0.00160 0.00320 0.00172 78 3PY 0.00347 0.00149 0.00185 -0.00497 -0.00260 79 3PZ -0.00249 0.00393 0.00013 -0.00015 -0.00312 80 10 C 1S 0.00000 0.00000 -0.01365 -0.00640 -0.00150 81 2S 0.00001 0.00000 0.02432 0.01139 0.00267 82 2PX 0.06074 0.06054 -0.32983 -0.11465 -0.01225 83 2PY -0.20334 -0.16546 -0.03552 -0.16140 -0.04549 84 2PZ 0.00727 -0.12497 -0.03144 0.02950 -0.13769 85 3S -0.00001 0.00001 0.09875 0.04629 0.01085 86 3PX 0.02997 0.02985 -0.17502 -0.06543 -0.00926 87 3PY -0.10027 -0.08159 -0.02620 -0.07247 -0.02016 88 3PZ 0.00359 -0.06163 -0.01629 0.01075 -0.05762 89 4XX 0.00141 0.00135 0.01101 0.00802 0.00285 90 4YY -0.00638 -0.00905 -0.00249 -0.00720 -0.00731 91 4ZZ 0.00497 0.00769 -0.00872 -0.00092 0.00444 92 4XY -0.00156 -0.00014 0.00867 -0.00099 0.00114 93 4XZ 0.00200 -0.00236 0.00094 0.00482 -0.00773 94 4YZ -0.00771 -0.00373 0.00346 -0.00602 0.00059 95 11 H 1S -0.12292 -0.12541 -0.02475 -0.10129 -0.06047 96 2S -0.08918 -0.09098 -0.02230 -0.09347 -0.05591 97 3PX 0.00176 0.00178 -0.00637 -0.00224 -0.00025 98 3PY 0.00284 0.00348 0.00078 0.00182 0.00197 99 3PZ 0.00190 0.00008 -0.00012 0.00207 -0.00164 100 12 H 1S 0.09806 0.02641 -0.09709 0.05071 -0.05027 101 2S 0.07113 0.01916 -0.08926 0.04723 -0.04645 102 3PX -0.00181 0.00030 -0.00414 -0.00324 0.00082 103 3PY -0.00048 -0.00210 -0.00378 -0.00167 -0.00232 104 3PZ -0.00314 -0.00311 0.00282 -0.00099 -0.00088 105 13 H 1S 0.02487 0.09900 -0.07020 -0.03942 0.08966 106 2S 0.01804 0.07182 -0.06437 -0.03620 0.08306 107 3PX 0.00037 -0.00175 -0.00477 -0.00137 -0.00206 108 3PY -0.00346 -0.00227 -0.00111 -0.00322 -0.00043 109 3PZ 0.00128 0.00236 -0.00402 -0.00135 0.00132 110 14 C 1S 0.00000 0.00000 0.00546 0.00352 -0.01369 111 2S -0.00001 0.00000 -0.00972 -0.00626 0.02439 112 2PX 0.06430 0.07834 -0.17519 -0.04852 0.09899 113 2PY -0.09184 0.26608 0.02882 -0.13003 -0.05626 114 2PZ 0.04142 0.01415 0.05574 0.08288 -0.31395 115 3S 0.00002 0.00002 -0.03949 -0.02547 0.09901 116 3PX 0.03171 0.03864 -0.08001 -0.02479 0.05909 117 3PY -0.04529 0.13120 0.01333 -0.05318 -0.02679 118 3PZ 0.02041 0.00697 0.03728 0.04357 -0.16590 119 4XX -0.00011 -0.00938 0.00819 0.00553 0.00119 120 4YY -0.00183 0.01120 0.00046 -0.00498 -0.00972 121 4ZZ 0.00194 -0.00182 -0.00857 -0.00050 0.00833 122 4XY -0.00360 0.00099 0.00530 -0.00011 0.00092 123 4XZ 0.00179 -0.00375 0.00087 0.00478 -0.01054 124 4YZ -0.00377 0.00549 0.00303 -0.00786 0.00148 125 15 H 1S -0.02486 -0.09901 0.10626 0.05210 -0.02288 126 2S -0.01803 -0.07182 0.09810 0.04807 -0.02057 127 3PX -0.00014 -0.00372 0.00173 0.00155 0.00053 128 3PY -0.00210 0.00292 0.00210 -0.00162 -0.00151 129 3PZ 0.00074 0.00024 0.00174 0.00190 -0.00623 130 16 H 1S 0.07202 -0.07020 -0.05090 0.07470 -0.07973 131 2S 0.05224 -0.05092 -0.04736 0.06898 -0.07319 132 3PX -0.00037 0.00287 -0.00216 -0.00274 0.00404 133 3PY 0.00077 0.00240 -0.00081 -0.00021 -0.00357 134 3PZ -0.00201 0.00293 0.00261 -0.00079 -0.00332 135 17 H 1S -0.04717 0.16919 0.02143 -0.07730 -0.08995 136 2S -0.03421 0.12273 0.01960 -0.07171 -0.08265 137 3PX 0.00085 0.00127 -0.00335 -0.00074 0.00221 138 3PY 0.00084 -0.00389 -0.00061 0.00109 0.00349 139 3PZ 0.00150 -0.00309 0.00081 0.00259 -0.00476 26 27 28 29 30 V V V V V Eigenvalues -- -0.11006 -0.11005 -0.11004 -0.10155 -0.05100 1 1 P 1S -0.00001 0.00000 -0.00001 0.00700 0.06543 2 2S 0.00000 -0.00002 0.00003 0.01979 -0.24744 3 2PX 0.02912 -0.08297 0.12766 -0.00007 0.00002 4 2PY 0.11305 0.09884 0.03845 0.00005 0.00000 5 2PZ -0.10198 0.08588 0.07909 0.00001 0.00000 6 3S -0.00012 -0.00012 -0.00003 0.25435 0.94206 7 3PX -0.08905 0.25367 -0.39033 0.00021 -0.00006 8 3PY -0.34565 -0.30220 -0.11759 -0.00015 -0.00001 9 3PZ 0.31179 -0.26260 -0.24183 -0.00002 -0.00002 10 4S 0.00017 0.00041 -0.00037 -0.61115 1.50833 11 4PX -0.23418 0.66776 -1.02691 0.00044 -0.00006 12 4PY -0.90974 -0.79511 -0.30935 -0.00038 -0.00005 13 4PZ 0.82044 -0.69091 -0.63641 -0.00010 0.00008 14 5XX 0.06957 -0.00860 0.14104 0.00551 0.01365 15 5YY -0.03431 -0.12278 -0.09938 0.00550 0.01364 16 5ZZ -0.03527 0.13136 -0.04167 0.00561 0.01368 17 5XY -0.02548 -0.04615 0.08832 -0.00005 0.00005 18 5XZ 0.11559 -0.06125 -0.03617 0.00000 0.00002 19 5YZ -0.11039 -0.05963 0.03046 -0.00004 0.00000 20 2 C 1S -0.07376 -0.02376 0.05543 -0.07559 0.05353 21 2S 0.11252 0.03625 -0.08455 0.10059 -0.10118 22 2PX 0.08067 0.02455 -0.05841 -0.01817 -0.11668 23 2PY -0.09770 -0.03063 0.07535 0.02252 0.14457 24 2PZ 0.11313 0.03829 -0.08490 -0.02596 -0.16671 25 3S 0.93209 0.30017 -0.70043 1.12533 -0.40466 26 3PX 0.14330 0.07856 -0.16101 -0.09052 -0.26435 27 3PY -0.23030 -0.09678 0.12959 0.11223 0.32750 28 3PZ 0.25587 0.04042 -0.19277 -0.12940 -0.37784 29 4XX -0.02527 0.00709 -0.01321 -0.00731 0.00125 30 4YY 0.00191 0.01791 0.02769 -0.00592 0.00437 31 4ZZ -0.00024 -0.03260 0.00326 -0.00463 0.00727 32 4XY 0.00339 -0.01202 -0.00092 -0.00372 -0.00829 33 4XZ -0.01087 0.00279 -0.01295 0.00428 0.00955 34 4YZ -0.00645 0.00416 -0.00719 -0.00530 -0.01184 35 3 H 1S 0.02704 -0.10336 0.02008 -0.01454 -0.00281 36 2S 0.02549 -0.37424 0.11918 -0.48549 -0.06435 37 3PX -0.00209 0.00415 -0.00086 -0.00381 -0.00467 38 3PY 0.00015 -0.00524 0.00090 0.00282 0.00588 39 3PZ 0.00286 0.00506 -0.00391 0.00071 -0.00697 40 4 H 1S -0.08050 0.01837 -0.07074 -0.01447 -0.00278 41 2S -0.34185 0.04095 -0.19139 -0.48525 -0.06426 42 3PX 0.00547 0.00108 -0.00135 0.00183 -0.00494 43 3PY -0.00404 0.00032 -0.00364 0.00364 0.00584 44 3PZ 0.00552 -0.00113 0.00228 -0.00253 -0.00681 45 5 H 1S 0.01499 0.07259 0.07957 -0.01446 -0.00274 46 2S -0.01605 0.22660 0.32185 -0.48525 -0.06389 47 3PX -0.00033 -0.00192 -0.00385 -0.00214 -0.00475 48 3PY -0.00365 0.00090 0.00529 -0.00135 0.00608 49 3PZ -0.00039 -0.00435 -0.00443 -0.00408 -0.00674 50 6 C 1S 0.04793 0.07203 0.04001 -0.07553 0.05354 51 2S -0.07308 -0.10990 -0.06104 0.10050 -0.10118 52 2PX -0.00363 -0.00736 -0.00147 -0.00142 -0.00911 53 2PY -0.10450 -0.15811 -0.08817 -0.03716 -0.23777 54 2PZ -0.03523 -0.04925 -0.02692 -0.01177 -0.07538 55 3S -0.60578 -0.91021 -0.50564 1.12457 -0.40475 56 3PX -0.01818 0.01773 -0.05182 -0.00702 -0.02079 57 3PY -0.24359 -0.34045 -0.18363 -0.18486 -0.53876 58 3PZ -0.02824 -0.12730 -0.08184 -0.05857 -0.17085 59 4XX 0.00339 0.01247 -0.00269 -0.00989 -0.00451 60 4YY -0.00862 0.01214 0.01336 0.00087 0.01952 61 4ZZ 0.02057 -0.00159 0.00213 -0.00883 -0.00211 62 4XY -0.00376 0.01726 -0.02647 0.00049 0.00105 63 4XZ -0.00676 0.00755 -0.00547 0.00015 0.00033 64 4YZ 0.02323 -0.00831 -0.01248 0.00394 0.00880 65 7 H 1S 0.09666 -0.04862 0.01111 -0.01450 -0.00276 66 2S 0.37366 -0.10018 0.07431 -0.48529 -0.06402 67 3PX 0.00012 0.00210 -0.00012 -0.00197 -0.00028 68 3PY -0.00829 0.00160 -0.00169 -0.00374 -0.00971 69 3PZ -0.00290 -0.00269 -0.00230 0.00228 -0.00325 70 8 H 1S -0.06079 0.01277 0.08925 -0.01451 -0.00274 71 2S -0.16398 0.10929 0.34101 -0.48533 -0.06388 72 3PX 0.00109 0.00178 -0.00056 -0.00203 -0.00028 73 3PY 0.00158 -0.00414 -0.00769 -0.00175 -0.00981 74 3PZ 0.00340 0.00081 -0.00198 -0.00398 -0.00294 75 9 H 1S -0.01086 0.07340 -0.07949 -0.01443 -0.00282 76 2S 0.00636 0.31627 -0.23524 -0.48509 -0.06451 77 3PX -0.00214 -0.00207 -0.00270 0.00368 -0.00056 78 3PY -0.00115 -0.00748 0.00422 -0.00293 -0.00975 79 3PZ 0.00049 -0.00267 0.00096 -0.00097 -0.00309 80 10 C 1S -0.03200 0.02692 -0.08567 -0.07552 0.05353 81 2S 0.04883 -0.04103 0.13069 0.10048 -0.10116 82 2PX -0.07067 0.05845 -0.18826 0.03724 0.23814 83 2PY -0.01971 0.01952 -0.05677 0.01122 0.07187 84 2PZ -0.00759 0.00637 -0.01494 0.00316 0.02025 85 3S 0.40433 -0.34038 1.08257 1.12455 -0.40463 86 3PX -0.14647 0.14385 -0.40939 0.18514 0.53959 87 3PY -0.08105 -0.00069 -0.12340 0.05580 0.16296 88 3PZ 0.02456 -0.02063 -0.05879 0.01578 0.04595 89 4XX -0.01067 -0.01129 -0.01119 0.00090 0.01960 90 4YY 0.00619 0.02039 -0.00708 -0.00891 -0.00234 91 4ZZ -0.00575 -0.00049 -0.00913 -0.00983 -0.00436 92 4XY 0.01875 0.01846 -0.00139 0.00378 0.00840 93 4XZ -0.02445 0.01783 0.01469 0.00106 0.00236 94 4YZ 0.00178 0.00937 0.00226 0.00032 0.00071 95 11 H 1S 0.03902 0.10153 -0.00114 -0.01443 -0.00281 96 2S 0.10407 0.37122 -0.08208 -0.48503 -0.06436 97 3PX 0.00210 0.00808 -0.00213 0.00395 0.00971 98 3PY -0.00151 0.00205 -0.00397 -0.00259 0.00312 99 3PZ 0.00034 0.00024 -0.00165 -0.00087 0.00088 100 12 H 1S -0.10654 -0.01308 0.01728 -0.01451 -0.00277 101 2S -0.39278 -0.02015 -0.01903 -0.48535 -0.06411 102 3PX -0.00844 0.00050 -0.00241 0.00221 0.00980 103 3PY -0.00277 -0.00147 0.00191 0.00356 0.00282 104 3PZ -0.00044 0.00024 -0.00292 -0.00234 0.00096 105 13 H 1S 0.05084 -0.07439 -0.06081 -0.01449 -0.00274 106 2S 0.14456 -0.22948 -0.28550 -0.48521 -0.06402 107 3PX 0.00224 -0.00368 -0.00765 0.00228 0.00980 108 3PY 0.00042 -0.00223 -0.00162 0.00158 0.00291 109 3PZ 0.00239 -0.00240 0.00182 0.00392 0.00065 110 14 C 1S 0.05786 -0.07505 -0.00988 -0.07558 0.05354 111 2S -0.08828 0.11448 0.01501 0.10057 -0.10118 112 2PX -0.06022 0.07746 0.01228 -0.01753 -0.11250 113 2PY 0.01324 -0.01344 -0.00138 0.00333 0.02129 114 2PZ 0.11809 -0.15398 -0.01918 0.03457 0.22179 115 3S -0.73119 0.94840 0.12494 1.12528 -0.40479 116 3PX -0.12655 0.18020 -0.02545 -0.08721 -0.25487 117 3PY -0.01802 -0.06355 -0.01736 0.01662 0.04820 118 3PZ 0.26508 -0.32786 -0.06722 0.17224 0.50261 119 4XX 0.00547 -0.00494 -0.02784 -0.00749 0.00085 120 4YY 0.01387 -0.00262 0.00470 -0.00983 -0.00434 121 4ZZ -0.00084 -0.01646 0.01996 -0.00055 0.01639 122 4XY -0.00847 -0.00575 -0.00564 -0.00053 -0.00118 123 4XZ -0.00295 -0.00431 0.01780 -0.00550 -0.01226 124 4YZ 0.02442 0.01802 0.00554 0.00105 0.00233 125 15 H 1S -0.00518 -0.01079 -0.10809 -0.01444 -0.00277 126 2S 0.03502 -0.10498 -0.37803 -0.48512 -0.06417 127 3PX -0.00269 0.00424 0.00257 0.00191 -0.00477 128 3PY -0.00135 0.00011 -0.00103 0.00152 0.00081 129 3PZ 0.00080 -0.00193 -0.00778 0.00413 0.00903 130 16 H 1S -0.05509 -0.07142 0.06069 -0.01454 -0.00279 131 2S -0.13535 -0.31194 0.19820 -0.48550 -0.06421 132 3PX 0.00261 0.00216 -0.00314 -0.00381 -0.00449 133 3PY -0.00258 0.00036 0.00063 0.00269 0.00075 134 3PZ -0.00044 -0.00792 0.00285 0.00112 0.00917 135 17 H 1S 0.09044 0.04307 0.04224 -0.01448 -0.00276 136 2S 0.36145 0.07904 0.13525 -0.48535 -0.06404 137 3PX -0.00351 -0.00059 -0.00216 -0.00208 -0.00458 138 3PY 0.00162 -0.00367 -0.00065 -0.00346 0.00106 139 3PZ 0.00785 0.00036 0.00198 0.00260 0.00910 31 32 33 34 35 V V V V V Eigenvalues -- -0.04129 -0.04128 -0.03825 -0.03825 -0.03825 1 1 P 1S -0.00001 -0.00001 -0.00001 0.00000 0.00001 2 2S 0.00004 0.00006 0.00001 -0.00001 -0.00003 3 2PX -0.00001 0.00002 0.00526 0.00128 -0.00975 4 2PY 0.00004 0.00001 -0.00866 -0.00466 -0.00527 5 2PZ 0.00005 -0.00003 0.00468 -0.01006 0.00120 6 3S -0.00016 -0.00020 -0.00009 0.00006 0.00014 7 3PX 0.00004 -0.00022 -0.03349 -0.00818 0.06213 8 3PY -0.00027 -0.00007 0.05519 0.02966 0.03360 9 3PZ -0.00031 0.00018 -0.02980 0.06410 -0.00763 10 4S -0.00020 -0.00046 0.00000 0.00000 0.00009 11 4PX 0.00060 0.00512 0.49133 0.12035 -0.91200 12 4PY 0.00513 0.00154 -0.80960 -0.43460 -0.49346 13 4PZ 0.00437 -0.00166 0.43708 -0.94038 0.11131 14 5XX -0.06641 -0.05100 0.00021 -0.00149 -0.00524 15 5YY 0.04710 -0.05751 0.00164 0.00472 0.00205 16 5ZZ 0.01930 0.10852 -0.00186 -0.00323 0.00320 17 5XY 0.13585 0.06745 0.00272 0.00031 -0.00142 18 5XZ -0.02982 0.11530 -0.00233 0.00296 -0.00117 19 5YZ -0.10436 0.07256 0.00381 -0.00066 0.00097 20 2 C 1S -0.00002 -0.00003 -0.05856 0.01892 0.00391 21 2S 0.00002 0.00003 0.02201 -0.00711 -0.00148 22 2PX 0.09493 -0.00824 -0.05888 -0.04223 0.19828 23 2PY 0.02561 -0.08409 0.11747 0.11601 0.11292 24 2PZ -0.04421 -0.06711 -0.02578 0.18476 -0.02961 25 3S 0.00034 0.00045 1.22446 -0.39551 -0.08164 26 3PX 0.56667 -0.04706 -0.02140 -0.20177 0.66886 27 3PY 0.15523 -0.50096 0.17996 0.47095 0.40148 28 3PZ -0.26185 -0.40130 0.16889 0.55051 -0.11982 29 4XX 0.02562 -0.01126 -0.01143 0.00635 0.00228 30 4YY -0.00493 0.03049 -0.01146 0.00200 0.00132 31 4ZZ -0.02070 -0.01924 -0.01016 0.00233 -0.00139 32 4XY 0.00214 -0.00554 -0.00419 -0.00184 0.00380 33 4XZ 0.01568 0.00164 0.00283 -0.00476 -0.00098 34 4YZ 0.00327 0.00401 -0.00562 0.00033 -0.00334 35 3 H 1S -0.09753 -0.07838 -0.02084 0.02509 -0.00917 36 2S -0.60750 -0.48383 -0.14055 0.78385 -0.38718 37 3PX 0.00221 -0.00064 -0.00363 0.00698 -0.00001 38 3PY 0.00002 -0.00308 0.00317 -0.00332 0.00453 39 3PZ 0.00256 0.00112 0.00264 0.00062 0.00015 40 4 H 1S 0.11660 -0.04526 -0.02414 0.00853 0.02237 41 2S 0.72173 -0.28382 -0.28182 0.09509 0.83488 42 3PX -0.00162 0.00149 0.00330 -0.00216 -0.00080 43 3PY 0.00095 -0.00249 0.00534 0.00097 -0.00541 44 3PZ -0.00298 -0.00134 -0.00180 0.00364 0.00442 45 5 H 1S -0.01909 0.12362 -0.03180 -0.00883 -0.00808 46 2S -0.11445 0.76758 -0.57376 -0.55716 -0.38136 47 3PX 0.00294 -0.00112 -0.00399 -0.00354 0.00150 48 3PY 0.00001 0.00245 -0.00305 0.00091 0.00076 49 3PZ -0.00119 -0.00229 -0.00690 -0.00195 -0.00424 50 6 C 1S -0.00028 -0.00006 0.03672 0.04098 0.02783 51 2S 0.00000 0.00002 -0.01377 -0.01537 -0.01055 52 2PX -0.08316 -0.06964 -0.11110 -0.02953 0.19914 53 2PY -0.01817 0.02737 0.11544 0.02511 0.06130 54 2PZ 0.06558 -0.07806 -0.11645 0.18581 -0.04011 55 3S 0.00631 0.00117 -0.76803 -0.85710 -0.58136 56 3PX -0.49626 -0.41274 -0.39031 -0.11193 0.67534 57 3PY -0.10533 0.16400 0.16554 -0.17136 0.03656 58 3PZ 0.39357 -0.46697 -0.47236 0.55734 -0.19355 59 4XX -0.01352 -0.01048 0.00716 0.00953 0.01065 60 4YY -0.00628 0.01211 0.00241 0.00396 0.00177 61 4ZZ 0.01960 -0.00166 0.01116 0.00965 0.00327 62 4XY -0.01561 -0.01945 -0.00024 0.00110 -0.00259 63 4XZ -0.01569 0.00780 0.00346 -0.00374 0.00043 64 4YZ 0.01029 -0.01970 -0.00201 -0.00391 -0.00011 65 7 H 1S 0.11649 -0.04497 0.00986 0.03324 -0.00098 66 2S 0.72072 -0.27607 -0.04294 0.81272 -0.35922 67 3PX -0.00091 -0.00261 -0.00130 0.00441 0.00235 68 3PY -0.00285 0.00172 0.00138 0.00726 -0.00227 69 3PZ -0.00186 -0.00083 -0.00349 -0.00345 0.00011 70 8 H 1S -0.01938 0.12357 0.03244 0.00601 0.00809 71 2S -0.11932 0.76691 0.85633 -0.22602 -0.02246 72 3PX -0.00271 -0.00033 0.00329 -0.00067 0.00401 73 3PY 0.00016 -0.00351 0.00411 -0.00172 0.00005 74 3PZ 0.00162 -0.00041 0.00760 0.00244 -0.00001 75 9 H 1S -0.09751 -0.07866 0.00586 0.01450 0.02933 76 2S -0.60536 -0.49136 -0.18870 0.11038 0.85525 77 3PX 0.00052 0.00038 -0.00202 -0.00358 -0.00583 78 3PY 0.00199 0.00281 0.00013 0.00051 0.00641 79 3PZ 0.00269 -0.00168 -0.00263 0.00331 0.00109 80 10 C 1S 0.00010 0.00022 0.01606 -0.00506 -0.05933 81 2S 0.00001 0.00003 -0.00607 0.00181 0.02231 82 2PX -0.02561 -0.01992 -0.08092 -0.03561 0.09891 83 2PY 0.09564 0.03602 0.18732 0.09392 0.07843 84 2PZ -0.04106 0.10013 -0.09440 0.20657 -0.03297 85 3S -0.00231 -0.00514 -0.33570 0.10616 1.24046 86 3PX -0.15232 -0.11550 -0.17700 -0.15471 -0.03362 87 3PY 0.57358 0.21562 0.67363 0.31396 0.15763 88 3PZ -0.24237 0.59664 -0.31573 0.70516 -0.14384 89 4XX 0.00934 0.00686 0.00022 -0.00133 -0.00482 90 4YY -0.01513 -0.01800 0.00387 -0.00487 -0.01376 91 4ZZ 0.00586 0.01130 0.00497 0.00332 -0.01491 92 4XY -0.01801 -0.00265 0.00127 0.00220 0.00396 93 4XZ 0.01426 -0.02553 0.00021 0.00127 0.00094 94 4YZ -0.01544 -0.00308 -0.00484 0.00156 -0.00116 95 11 H 1S -0.09717 -0.07842 -0.00808 -0.01668 -0.02933 96 2S -0.59869 -0.48656 -0.49899 -0.58210 -0.45161 97 3PX -0.00257 -0.00201 0.00328 0.00474 0.00564 98 3PY -0.00051 -0.00164 0.00074 -0.00249 -0.00461 99 3PZ -0.00222 0.00209 -0.00250 0.00223 -0.00251 100 12 H 1S 0.11672 -0.04500 0.02619 -0.00756 -0.02025 101 2S 0.72389 -0.27949 0.83803 -0.26466 -0.11402 102 3PX 0.00292 -0.00199 -0.00513 0.00061 0.00073 103 3PY 0.00132 0.00161 -0.00452 0.00415 0.00411 104 3PZ 0.00138 0.00194 0.00385 0.00185 -0.00331 105 13 H 1S -0.01941 0.12376 0.00294 0.01757 -0.02820 106 2S -0.12373 0.76943 -0.06559 0.76097 -0.44377 107 3PX -0.00133 0.00324 -0.00067 -0.00467 0.00252 108 3PY 0.00277 0.00135 0.00345 -0.00121 0.00329 109 3PZ -0.00066 -0.00032 -0.00175 -0.00361 0.00651 110 14 C 1S 0.00016 -0.00017 0.00576 -0.05483 0.02762 111 2S 0.00004 0.00002 -0.00213 0.02063 -0.01034 112 2PX 0.01352 0.09437 -0.11321 0.01810 0.17942 113 2PY -0.10657 0.01966 0.17959 0.08695 0.11307 114 2PZ 0.01662 0.04627 -0.08719 0.11969 0.02026 115 3S -0.00394 0.00367 -0.12063 1.14635 -0.57767 116 3PX 0.08099 0.56564 -0.40567 0.22470 0.53498 117 3PY -0.63333 0.11838 0.61916 0.26599 0.40303 118 3PZ 0.10207 0.27508 -0.26530 0.09014 0.23199 119 4XX -0.00575 0.02692 0.00307 -0.01058 0.00789 120 4YY 0.01527 -0.01093 0.00011 -0.01550 0.00343 121 4ZZ -0.00940 -0.01610 0.00008 -0.00486 0.00428 122 4XY -0.00079 0.01154 -0.00513 -0.00045 0.00143 123 4XZ -0.00710 -0.01135 0.00085 -0.00348 0.00496 124 4YZ 0.02671 0.00157 -0.00064 0.00210 0.00181 125 15 H 1S -0.01933 0.12340 -0.00391 -0.01589 0.03046 126 2S -0.12229 0.76246 -0.21909 0.01519 0.86168 127 3PX 0.00113 -0.00183 -0.00116 0.00301 -0.00261 128 3PY -0.00296 -0.00031 0.00387 0.00226 -0.00167 129 3PZ 0.00025 0.00306 0.00061 0.00204 -0.00812 130 16 H 1S -0.09732 -0.07856 0.02252 -0.02465 0.00675 131 2S -0.60399 -0.48659 0.82483 -0.32295 -0.03149 132 3PX -0.00021 0.00227 0.00581 -0.00393 0.00352 133 3PY -0.00153 0.00187 -0.00257 0.00530 0.00134 134 3PZ -0.00305 -0.00152 -0.00320 0.00080 0.00141 135 17 H 1S 0.11691 -0.04507 -0.01104 -0.03134 -0.00098 136 2S 0.72885 -0.27803 -0.50786 -0.62519 -0.36065 137 3PX -0.00039 0.00309 -0.00448 -0.00284 0.00138 138 3PY 0.00055 -0.00081 -0.00102 -0.00668 0.00019 139 3PZ 0.00340 0.00021 0.00162 0.00489 0.00300 36 37 38 39 40 V V V V V Eigenvalues -- 0.00636 0.00636 0.00636 0.02555 0.02555 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00001 0.00001 0.00001 0.00000 0.00001 3 2PX 0.02381 -0.01830 -0.09177 0.00017 -0.00002 4 2PY -0.07615 -0.05879 -0.00804 -0.00007 0.00022 5 2PZ 0.05435 -0.07436 0.02893 -0.00019 0.00021 6 3S 0.00001 -0.00004 -0.00004 0.00007 0.00002 7 3PX -0.08041 0.06175 0.30986 -0.00057 0.00005 8 3PY 0.25714 0.19851 0.02720 0.00025 -0.00071 9 3PZ -0.18351 0.25111 -0.09767 0.00062 -0.00072 10 4S -0.00009 -0.00002 -0.00009 -0.00019 -0.00015 11 4PX -0.25909 0.20023 0.99951 -0.00195 0.00034 12 4PY 0.82943 0.64063 0.08666 0.00066 -0.00294 13 4PZ -0.59229 0.80951 -0.31566 0.00262 -0.00241 14 5XX -0.00897 -0.04471 -0.06286 0.00006 0.00010 15 5YY 0.02036 0.07706 0.00167 0.00012 -0.00023 16 5ZZ -0.01138 -0.03236 0.06119 -0.00017 0.00013 17 5XY 0.03147 -0.01476 -0.03707 0.00005 0.00000 18 5XZ -0.04681 0.03562 -0.03218 0.00013 -0.00011 19 5YZ 0.06294 0.00911 -0.00437 0.00002 -0.00008 20 2 C 1S -0.06625 0.01747 0.01367 -0.00002 -0.00002 21 2S 0.11792 -0.03110 -0.02435 0.00005 0.00004 22 2PX -0.14679 0.02767 -0.05405 -0.11502 0.21164 23 2PY 0.13672 -0.11243 -0.05190 -0.14933 0.08095 24 2PZ -0.19029 -0.00834 0.07783 -0.04906 -0.07795 25 3S 1.06486 -0.28079 -0.21971 0.00036 0.00030 26 3PX -0.48743 0.06512 -0.36979 -0.32709 0.60269 27 3PY 0.35166 -0.51939 -0.20299 -0.42547 0.23092 28 3PZ -0.58701 -0.17089 0.33756 -0.13998 -0.22147 29 4XX -0.00425 -0.00179 0.00926 -0.00877 0.01019 30 4YY -0.00577 -0.00691 -0.00337 0.00811 -0.00229 31 4ZZ 0.00112 0.01105 -0.00406 0.00066 -0.00790 32 4XY -0.00665 0.00760 -0.01042 -0.00262 0.00447 33 4XZ 0.00995 0.00771 0.00203 -0.00064 0.00561 34 4YZ -0.00503 0.00795 0.01049 0.00295 -0.00169 35 3 H 1S -0.03614 0.00382 0.01485 -0.00117 -0.04718 36 2S -0.90441 -0.01066 0.51509 -0.01744 -0.64087 37 3PX -0.00712 -0.00313 0.00234 -0.00286 0.00283 38 3PY 0.00287 -0.00187 -0.00639 -0.00355 0.00412 39 3PZ 0.00169 -0.00340 0.00136 -0.00101 0.00521 40 4 H 1S -0.03875 0.00634 -0.00094 -0.04682 0.06527 41 2S -1.02079 0.09440 -0.18174 -0.63646 0.88807 42 3PX 0.00352 -0.00037 -0.00288 0.00479 -0.00447 43 3PY 0.00630 -0.00311 0.00401 -0.00254 -0.00196 44 3PZ -0.00540 -0.00416 -0.00149 -0.00197 -0.00354 45 5 H 1S -0.03359 0.01845 0.00849 0.04802 -0.01808 46 2S -0.79375 0.63331 0.22815 0.65376 -0.24747 47 3PX -0.00308 0.00452 -0.00363 -0.00397 0.00539 48 3PY -0.00386 -0.00146 -0.00025 0.00343 -0.00072 49 3PZ -0.00455 0.00590 0.00438 0.00211 -0.00305 50 6 C 1S 0.03999 0.05726 0.00158 0.00007 -0.00013 51 2S -0.07117 -0.10192 -0.00275 -0.00012 0.00024 52 2PX 0.03102 -0.00681 -0.08825 0.28360 0.02743 53 2PY 0.13523 0.24245 0.00035 -0.01867 0.02578 54 2PZ 0.11925 0.02284 0.03159 0.02601 -0.08713 55 3S -0.64281 -0.92039 -0.02565 -0.00108 0.00211 56 3PX 0.15782 -0.05909 -0.49402 0.80808 0.07791 57 3PY 0.34620 0.76798 -0.01407 -0.05306 0.07323 58 3PZ 0.53542 -0.05818 0.16914 0.07379 -0.24802 59 4XX 0.00687 0.00715 -0.00510 0.01136 0.00119 60 4YY 0.00134 -0.01099 0.00189 -0.00202 0.00138 61 4ZZ -0.00284 0.01154 0.00343 -0.00934 -0.00258 62 4XY -0.00256 0.00042 0.01512 0.00853 -0.00039 63 4XZ -0.00750 0.00487 0.00232 0.00092 0.00393 64 4YZ -0.01287 0.00116 -0.00643 0.00427 -0.00209 65 7 H 1S 0.02694 0.02749 0.00795 -0.03159 -0.02621 66 2S 0.77200 0.61903 0.32788 -0.43036 -0.35672 67 3PX 0.00544 0.00064 -0.00245 0.00584 0.00003 68 3PY 0.00599 0.00256 0.00533 -0.00038 0.00067 69 3PZ -0.00071 -0.00510 -0.00125 0.00578 0.00226 70 8 H 1S 0.01426 0.03650 0.00251 -0.04800 0.01802 71 2S 0.21528 1.01294 0.10641 -0.65198 0.24352 72 3PX 0.00062 0.00419 -0.00430 0.00454 0.00102 73 3PY -0.00337 0.00475 0.00058 0.00407 -0.00115 74 3PZ 0.00205 0.00695 0.00342 -0.00527 0.00039 75 9 H 1S 0.02429 0.02977 -0.00783 0.07974 0.00788 76 2S 0.65410 0.71827 -0.36922 1.08551 0.10637 77 3PX -0.00416 -0.00546 0.00092 -0.00533 -0.00057 78 3PY 0.00261 0.00339 -0.00602 -0.00402 0.00092 79 3PZ 0.00533 -0.00202 -0.00017 -0.00005 -0.00421 80 10 C 1S 0.00376 -0.02928 -0.06331 0.00007 0.00003 81 2S -0.00668 0.05217 0.11268 -0.00013 -0.00007 82 2PX 0.00338 0.13566 0.24257 -0.08526 -0.00587 83 2PY -0.07988 -0.01141 0.09292 0.26589 -0.05994 84 2PZ 0.05125 -0.05841 0.05625 0.05490 0.27953 85 3S -0.06047 0.47044 1.01772 -0.00106 -0.00053 86 3PX 0.05741 0.45755 0.70599 -0.24270 -0.01693 87 3PY -0.43399 -0.15272 0.32147 0.75678 -0.17022 88 3PZ 0.28888 -0.35295 0.25869 0.15586 0.79658 89 4XX 0.00494 0.00933 0.00509 0.00345 0.00010 90 4YY -0.00563 -0.00171 -0.00844 -0.01150 -0.00582 91 4ZZ 0.00120 -0.01154 -0.00515 0.00805 0.00573 92 4XY -0.01216 -0.00558 0.00877 -0.00400 0.00347 93 4XZ 0.00637 -0.00939 0.00667 0.00009 -0.01175 94 4YZ 0.00868 -0.00390 0.00291 -0.00909 0.00671 95 11 H 1S 0.00791 -0.00903 -0.03743 -0.07959 -0.00798 96 2S 0.30951 -0.10147 -0.99041 -1.08180 -0.10950 97 3PX -0.00420 -0.00201 0.00733 -0.00234 -0.00013 98 3PY -0.00135 -0.00165 -0.00503 -0.00557 -0.00318 99 3PZ 0.00407 -0.00363 0.00004 -0.00281 0.00798 100 12 H 1S -0.00722 -0.01525 -0.03545 0.04685 -0.06525 101 2S -0.35590 -0.35634 -0.91072 0.63834 -0.88712 102 3PX 0.00562 0.00175 0.00263 0.00095 -0.00513 103 3PY 0.00183 -0.00084 0.00734 0.00301 0.00531 104 3PZ -0.00078 -0.00539 -0.00242 0.00745 0.00054 105 13 H 1S 0.00547 -0.02364 -0.03081 0.03288 0.07331 106 2S 0.20068 -0.74397 -0.69761 0.44672 0.99827 107 3PX -0.00086 0.00649 0.00019 -0.00012 0.00515 108 3PY -0.00563 0.00095 0.00202 0.00728 -0.00320 109 3PZ 0.00011 0.00492 0.00559 -0.00367 -0.00354 110 14 C 1S 0.02250 -0.04545 0.04804 -0.00013 0.00011 111 2S -0.04007 0.08087 -0.08554 0.00023 -0.00019 112 2PX 0.07854 -0.13093 0.02962 -0.08333 -0.23327 113 2PY -0.08420 -0.03544 -0.02968 -0.09778 -0.04659 114 2PZ -0.05710 0.14932 -0.20646 -0.03207 -0.11452 115 3S -0.36153 0.73082 -0.77209 0.00205 -0.00176 116 3PX 0.33000 -0.50927 -0.06643 -0.23736 -0.66395 117 3PY -0.44990 -0.23985 -0.12307 -0.27845 -0.13228 118 3PZ -0.10418 0.40066 -0.69409 -0.09119 -0.32607 119 4XX -0.00498 -0.00176 0.00895 -0.00607 -0.01152 120 4YY 0.00417 -0.00268 0.00941 0.00536 0.00684 121 4ZZ 0.00382 -0.00167 -0.01192 0.00069 0.00470 122 4XY 0.01227 0.00182 -0.00275 -0.00194 -0.00755 123 4XZ 0.00471 -0.01352 -0.00172 -0.00043 0.00226 124 4YZ -0.00900 -0.00785 -0.00572 0.00187 -0.00289 125 15 H 1S 0.01380 -0.03128 0.01943 -0.03295 -0.07317 126 2S 0.37754 -0.90219 0.36088 -0.44870 -0.99427 127 3PX 0.00029 0.00209 -0.00415 0.00347 0.00523 128 3PY -0.00578 0.00065 -0.00060 -0.00257 0.00310 129 3PZ -0.00197 0.00866 -0.00028 0.00014 -0.00186 130 16 H 1S 0.00406 -0.02418 0.03065 0.00113 0.04723 131 2S -0.05845 -0.60399 0.84572 0.01392 0.64388 132 3PX -0.00222 -0.00657 0.00420 -0.00153 -0.00316 133 3PY -0.00165 -0.00004 -0.00632 -0.00195 -0.00694 134 3PZ 0.00370 -0.00054 -0.00355 -0.00050 0.00175 135 17 H 1S 0.01897 -0.01899 0.02858 0.03153 0.02619 136 2S 0.60430 -0.35939 0.76537 0.42829 0.35584 137 3PX 0.00613 -0.00213 -0.00018 -0.00344 -0.00620 138 3PY 0.00206 -0.00333 0.00534 0.00278 0.00301 139 3PZ -0.00355 -0.00216 -0.00563 -0.00019 -0.00193 41 42 43 44 45 V V V V V Eigenvalues -- 0.02556 0.19722 0.19723 0.19724 0.24760 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S -0.00001 0.00001 -0.00001 0.00001 -0.00002 3 2PX -0.00028 -0.08137 0.20951 0.13280 0.00001 4 2PY -0.00017 0.23879 0.02831 0.10164 -0.00006 5 2PZ 0.00005 -0.06718 -0.15316 0.20046 -0.00007 6 3S 0.00007 0.00014 -0.00010 0.00003 -0.00018 7 3PX 0.00091 0.39624 -1.02024 -0.64672 -0.00006 8 3PY 0.00058 -1.16283 -0.13783 -0.49498 0.00033 9 3PZ -0.00016 0.32714 0.74583 -0.97613 0.00037 10 4S -0.00001 -0.00039 0.00029 0.00000 0.00042 11 4PX 0.00350 -0.54725 1.40913 0.89334 0.00015 12 4PY 0.00205 1.60608 0.19027 0.68372 -0.00031 13 4PZ -0.00043 -0.45186 -1.03015 1.34828 -0.00050 14 5XX -0.00024 -0.01865 -0.07373 -0.08246 -0.09413 15 5YY 0.00011 0.06071 -0.01743 0.09624 0.05886 16 5ZZ 0.00013 -0.04205 0.09114 -0.01375 0.03525 17 5XY -0.00010 0.04422 -0.03579 -0.04615 0.18956 18 5XZ -0.00009 -0.04168 -0.07056 0.05121 -0.03074 19 5YZ 0.00007 0.09042 0.01089 -0.01252 -0.13523 20 2 C 1S -0.00001 -0.03522 -0.00330 0.02181 0.00000 21 2S 0.00003 0.11619 0.01091 -0.07197 0.00001 22 2PX -0.07638 -0.04306 -0.00865 0.02466 -0.35294 23 2PY 0.15952 0.05025 0.00477 -0.03662 -0.08054 24 2PZ 0.19181 -0.06238 -0.00260 0.03533 0.17714 25 3S 0.00022 -0.00944 -0.00087 0.00586 -0.00007 26 3PX -0.21804 0.10730 -0.01442 -0.07573 0.30098 27 3PY 0.45387 -0.14853 -0.01458 0.06393 0.06849 28 3PZ 0.54636 0.14774 0.03038 -0.10937 -0.15131 29 4XX 0.00211 0.01338 0.01432 0.00852 0.03019 30 4YY -0.01147 -0.01535 0.00267 -0.01469 -0.00337 31 4ZZ 0.00936 -0.01031 -0.01814 0.01379 -0.02682 32 4XY -0.00128 0.03073 0.00969 -0.01551 0.00334 33 4XZ -0.00632 -0.03681 0.00854 0.01862 0.01924 34 4YZ -0.00304 0.03896 0.00346 -0.03171 0.00350 35 3 H 1S 0.06508 0.08480 -0.07465 -0.00726 -0.13622 36 2S 0.88596 -0.25453 -0.22239 0.26685 0.17564 37 3PX 0.00379 0.00974 0.01085 -0.00382 0.00699 38 3PY 0.00393 -0.00486 -0.00592 0.01562 -0.00107 39 3PZ -0.00419 0.00941 0.00938 -0.00752 -0.01483 40 4 H 1S -0.00319 0.08069 0.07885 0.00936 0.15160 41 2S -0.04507 -0.26467 0.14673 0.30624 -0.19618 42 3PX -0.00158 0.00453 -0.00202 -0.00855 0.01757 43 3PY 0.00459 -0.00591 0.00324 0.01613 0.00483 44 3PZ 0.00530 0.01317 -0.01120 -0.00781 0.00200 45 5 H 1S -0.06189 0.01181 0.01242 -0.11195 -0.01537 46 2S -0.84114 -0.43007 -0.01346 0.01504 0.02043 47 3PX -0.00357 0.01230 0.00875 0.00165 -0.00009 48 3PY -0.00569 -0.01257 0.00089 0.00006 0.00182 49 3PZ 0.00229 0.01878 -0.00451 0.00074 0.00055 50 6 C 1S 0.00008 0.03251 -0.00187 0.02582 -0.00001 51 2S -0.00016 -0.10728 0.00612 -0.08516 0.00001 52 2PX 0.02270 0.00502 -0.00472 -0.00030 0.32592 53 2PY 0.08097 0.07901 -0.00559 0.06467 0.06017 54 2PZ -0.25671 0.02812 0.00193 0.01677 -0.22934 55 3S -0.00135 0.00877 -0.00036 0.00696 -0.00004 56 3PX 0.06399 0.00210 -0.02321 -0.02061 -0.27805 57 3PY 0.23056 -0.21143 0.00741 -0.15805 -0.05117 58 3PZ -0.73062 -0.05091 0.02043 -0.06896 0.19569 59 4XX 0.00125 -0.03062 0.01502 -0.01233 -0.01791 60 4YY 0.00427 0.05837 -0.00074 0.03754 -0.00646 61 4ZZ -0.00551 -0.01640 -0.01495 -0.01621 0.02435 62 4XY -0.00280 -0.00347 0.00650 0.01202 -0.01959 63 4XZ 0.01120 0.00875 0.01253 -0.00784 -0.01897 64 4YZ -0.00690 0.02147 -0.00436 0.03242 0.01034 65 7 H 1S -0.06905 -0.08017 -0.07818 -0.01685 0.15172 66 2S -0.93825 0.23053 -0.21198 0.29549 -0.19618 67 3PX -0.00550 -0.00567 0.00508 0.00472 -0.00807 68 3PY 0.00296 -0.01097 0.01331 -0.01833 0.00223 69 3PZ 0.00302 -0.00545 0.00443 -0.00039 0.01631 70 8 H 1S 0.06191 0.00094 0.01210 -0.11259 -0.01558 71 2S 0.84337 0.42557 0.00452 0.06559 0.02019 72 3PX 0.00647 -0.00263 0.00840 0.00107 0.00098 73 3PY -0.00346 -0.02356 0.00078 -0.00170 -0.00113 74 3PZ -0.00025 -0.00994 -0.00515 -0.00069 0.00116 75 9 H 1S 0.00732 -0.08444 0.07542 -0.00053 -0.13600 76 2S 0.09899 0.22048 0.15696 0.33487 0.17573 77 3PX -0.00057 0.00034 0.00122 0.00160 -0.01549 78 3PY 0.00194 -0.00951 -0.00865 -0.02106 -0.00525 79 3PZ -0.00732 -0.00849 -0.00883 -0.00025 -0.00157 80 10 C 1S -0.00015 0.00228 -0.03114 -0.02742 0.00000 81 2S 0.00028 -0.00755 0.10276 0.09047 0.00000 82 2PX -0.00683 -0.00412 0.07620 0.06828 0.10062 83 2PY 0.02309 -0.00703 0.02383 0.01916 -0.36911 84 2PZ 0.00938 0.00099 0.01006 0.00182 0.12667 85 3S 0.00253 0.00073 -0.00845 -0.00736 -0.00002 86 3PX -0.01931 0.02207 -0.20069 -0.17089 -0.08570 87 3PY 0.06573 -0.02288 -0.05663 -0.05841 0.31494 88 3PZ 0.02670 0.00866 0.00231 -0.03590 -0.10797 89 4XX 0.00034 0.00840 -0.05342 -0.04375 0.01146 90 4YY -0.00115 -0.01275 0.02671 0.00370 -0.01974 91 4ZZ 0.00079 0.00513 0.01584 0.03048 0.00828 92 4XY -0.00030 -0.00574 -0.02812 -0.02229 -0.02125 93 4XZ -0.00015 0.00823 0.00311 -0.01799 0.01548 94 4YZ -0.00071 -0.01580 -0.00475 -0.00049 -0.02009 95 11 H 1S -0.00740 -0.07962 0.08013 0.00802 -0.13604 96 2S -0.10124 -0.16155 -0.21294 -0.33760 0.17578 97 3PX -0.00018 -0.01126 -0.01103 -0.01978 0.00120 98 3PY -0.00107 -0.00007 -0.00075 -0.00562 0.01560 99 3PZ 0.00145 -0.00537 -0.00620 0.00488 0.00501 100 12 H 1S 0.00312 0.07463 0.08338 0.01721 0.15167 101 2S 0.04055 0.20897 -0.20487 -0.31588 -0.19610 102 3PX 0.00045 0.01181 -0.00868 -0.01916 -0.00911 103 3PY -0.00068 0.00845 -0.00715 -0.00251 0.01023 104 3PZ -0.00055 0.00318 -0.00444 0.00476 -0.01217 105 13 H 1S 0.00392 -0.00651 -0.00671 0.11281 -0.01567 106 2S 0.05274 0.01411 -0.42172 -0.08581 0.02015 107 3PX -0.00037 -0.00193 -0.02391 -0.00306 0.00094 108 3PY 0.00217 0.00951 -0.00768 -0.00025 -0.00026 109 3PZ -0.00074 -0.00212 -0.00494 -0.00007 -0.00162 110 14 C 1S 0.00008 0.00042 0.03631 -0.02020 0.00001 111 2S -0.00014 -0.00138 -0.11978 0.06673 -0.00004 112 2PX 0.06035 0.00224 0.03983 -0.02759 -0.07364 113 2PY -0.26359 -0.00522 -0.00912 0.00261 0.38919 114 2PZ 0.05546 0.00035 -0.08444 0.04436 -0.07476 115 3S -0.00128 0.00008 0.00966 -0.00564 0.00007 116 3PX 0.17143 0.00807 -0.12100 0.03927 0.06275 117 3PY -0.75116 -0.02672 0.01538 -0.02182 -0.33197 118 3PZ 0.15770 0.00978 0.20966 -0.12954 0.06395 119 4XX -0.00360 0.00302 0.00095 0.02176 -0.00566 120 4YY 0.00830 -0.01124 -0.03405 0.00361 0.01825 121 4ZZ -0.00469 0.00838 0.04579 -0.03239 -0.01259 122 4XY 0.00443 -0.00765 0.00073 0.01136 0.00103 123 4XZ -0.00470 0.00678 -0.04628 0.02329 -0.00983 124 4YZ 0.01060 -0.01631 0.00908 -0.00415 0.03227 125 15 H 1S -0.00401 -0.00621 -0.01753 0.11168 -0.01570 126 2S -0.05519 -0.00948 0.43044 0.00532 0.02026 127 3PX 0.00239 -0.00240 -0.00916 -0.00047 -0.00185 128 3PY -0.00733 0.00920 0.00331 0.00107 -0.00041 129 3PZ 0.00170 -0.00288 0.02371 0.00241 -0.00011 130 16 H 1S -0.06505 0.07911 -0.08098 -0.00045 -0.13611 131 2S -0.88385 0.19583 0.27813 -0.26393 0.17586 132 3PX -0.00430 -0.00457 -0.00504 0.01305 0.00733 133 3PY -0.00134 0.00575 0.00534 0.00340 -0.00929 134 3PZ -0.00579 0.01204 0.01397 -0.01155 0.01141 135 17 H 1S 0.06922 -0.07500 -0.08429 -0.00947 0.15169 136 2S 0.94288 -0.17480 0.27029 -0.28602 -0.19600 137 3PX 0.00298 0.00095 -0.00327 0.01448 -0.00039 138 3PY 0.00398 0.00171 -0.00061 -0.00079 -0.01728 139 3PZ 0.00507 -0.01309 0.01484 -0.01210 -0.00611 46 47 48 49 50 V V V V V Eigenvalues -- 0.24762 0.29674 0.43577 0.43577 0.43579 1 1 P 1S -0.00001 -0.03601 0.00000 0.00000 -0.00001 2 2S -0.00004 -0.17810 0.00000 0.00000 0.00000 3 2PX 0.00005 0.00000 0.01496 -0.01849 0.12284 4 2PY 0.00001 0.00001 -0.06313 0.10541 0.02356 5 2PZ -0.00007 0.00002 0.10698 0.06480 -0.00327 6 3S -0.00028 -1.55587 -0.00008 -0.00014 -0.00017 7 3PX -0.00025 0.00003 -0.05220 0.06460 -0.42878 8 3PY -0.00006 -0.00006 0.22037 -0.36792 -0.08227 9 3PZ 0.00032 -0.00007 -0.37339 -0.22618 0.01139 10 4S 0.00068 3.67385 0.00035 0.00056 0.00082 11 4PX 0.00026 -0.00008 0.31666 -0.39343 2.60005 12 4PY 0.00007 0.00013 -1.33720 2.23104 0.50005 13 4PZ -0.00054 0.00023 2.26417 1.37230 -0.06815 14 5XX 0.06341 -0.07670 -0.01388 0.13322 0.32919 15 5YY 0.08180 -0.07669 -0.04596 -0.34807 -0.09841 16 5ZZ -0.14527 -0.07667 0.05987 0.21487 -0.23074 17 5XY -0.07998 0.00003 0.12465 -0.03813 0.19187 18 5XZ -0.15864 0.00005 -0.28238 -0.08922 0.07772 19 5YZ -0.10697 0.00007 0.24238 -0.15858 0.02999 20 2 C 1S 0.00000 0.00750 0.01070 -0.00246 0.00387 21 2S 0.00001 -0.04872 -0.15294 0.03519 -0.05525 22 2PX -0.04886 -0.17793 -0.29918 0.04766 0.05044 23 2PY -0.31845 0.22070 0.31018 0.05112 0.17545 24 2PZ -0.24218 -0.25426 -0.31183 0.19280 -0.16876 25 3S -0.00009 -0.17501 0.42066 -0.09689 0.15189 26 3PX 0.04189 -0.08600 0.92812 -0.15782 -0.08461 27 3PY 0.27180 0.10642 -0.98997 -0.09678 -0.52525 28 3PZ 0.20642 -0.12283 1.01982 -0.55522 0.51730 29 4XX 0.01624 -0.00439 -0.00172 0.00331 0.00242 30 4YY -0.03751 -0.01039 -0.01168 -0.00097 -0.00417 31 4ZZ 0.02127 -0.01605 -0.01888 0.00509 -0.00990 32 4XY 0.00648 0.01605 0.02381 -0.00736 0.01315 33 4XZ -0.00178 -0.01850 -0.03074 0.00295 -0.00963 34 4YZ -0.00529 0.02292 0.03700 -0.01090 0.01036 35 3 H 1S 0.09643 0.00150 0.20753 -0.03486 0.06289 36 2S -0.12516 -0.31159 0.53857 -0.02129 0.09972 37 3PX -0.00503 0.00303 -0.00041 -0.00776 0.01121 38 3PY 0.00062 -0.00565 0.00140 0.01606 -0.00931 39 3PZ 0.01053 0.01040 -0.00571 -0.01741 0.01664 40 4 H 1S 0.06976 0.00145 0.19668 -0.04235 0.08801 41 2S -0.08973 -0.31156 0.45291 -0.08276 0.29728 42 3PX 0.00807 0.00859 0.00685 -0.00580 -0.01640 43 3PY 0.00214 -0.00484 -0.00899 0.00794 0.01300 44 3PZ 0.00080 0.00722 0.01212 -0.00245 -0.01815 45 5 H 1S -0.16615 0.00152 0.19967 -0.06169 0.06744 46 2S 0.21458 -0.31163 0.47726 -0.23386 0.13384 47 3PX 0.00035 0.00469 0.00347 0.01128 0.00998 48 3PY 0.01931 -0.00975 -0.00508 -0.02010 -0.00792 49 3PZ 0.00546 0.00569 0.00864 0.01726 0.00642 50 6 C 1S 0.00000 0.00750 -0.00253 0.01111 0.00238 51 2S -0.00001 -0.04874 0.03638 -0.15861 -0.03455 52 2PX -0.23668 -0.01377 0.02619 -0.05120 0.16023 53 2PY 0.10666 -0.36279 0.06922 -0.53284 -0.11474 54 2PZ -0.30833 -0.11488 0.19351 -0.12621 -0.05085 55 3S -0.00002 -0.17497 -0.10038 0.43609 0.09560 56 3PX 0.20184 -0.00663 -0.07189 0.14652 -0.42217 57 3PY -0.09112 -0.17516 -0.24906 1.69837 0.36621 58 3PZ 0.26307 -0.05571 -0.53328 0.42536 0.15430 59 4XX 0.01225 0.00676 -0.00336 0.01605 0.00894 60 4YY -0.01494 -0.03973 0.01353 -0.05984 -0.01345 61 4ZZ 0.00268 0.00214 -0.00247 0.01033 -0.00282 62 4XY 0.02234 -0.00205 0.00258 -0.00293 -0.00103 63 4XZ -0.01177 -0.00064 -0.00556 -0.00243 0.00001 64 4YZ 0.02443 -0.01705 0.00679 -0.02848 -0.00432 65 7 H 1S 0.06953 0.00141 -0.03483 0.21360 0.03615 66 2S -0.08993 -0.31157 -0.01536 0.54618 0.03913 67 3PX -0.00382 -0.00141 0.00296 0.00129 0.00330 68 3PY 0.00104 0.01016 -0.02539 -0.00109 0.01722 69 3PZ 0.00741 0.00663 -0.00912 -0.00331 0.00927 70 8 H 1S -0.16613 0.00153 -0.06238 0.20705 0.03815 71 2S 0.21463 -0.31162 -0.23234 0.49327 0.05533 72 3PX 0.00922 -0.00148 -0.00279 -0.00006 0.00365 73 3PY -0.01221 0.01212 0.02678 0.01016 0.01554 74 3PZ 0.01298 0.00047 0.00577 0.00522 0.00133 75 9 H 1S 0.09660 0.00148 -0.04590 0.20607 0.06117 76 2S -0.12496 -0.31151 -0.10113 0.48432 0.23646 77 3PX 0.01100 0.00415 -0.00022 -0.00057 -0.00551 78 3PY 0.00378 0.01097 -0.00672 0.01264 -0.02809 79 3PZ 0.00097 0.00343 0.00296 0.00525 -0.00923 80 10 C 1S 0.00000 0.00750 -0.00045 -0.00170 -0.01151 81 2S -0.00002 -0.04870 0.00634 0.02374 0.16454 82 2PX -0.06628 0.36333 -0.00682 -0.12684 -0.53558 83 2PY 0.11273 0.10965 -0.09360 0.11187 -0.17944 84 2PZ 0.38121 0.03082 0.14217 0.07901 -0.06370 85 3S -0.00001 -0.17505 -0.01736 -0.06458 -0.45262 86 3PX 0.05649 0.17553 0.02960 0.37927 1.71688 87 3PY -0.09616 0.05294 0.25136 -0.28307 0.56529 88 3PZ -0.32518 0.01500 -0.37566 -0.20567 0.19411 89 4XX -0.00737 -0.03988 0.00249 0.00862 0.06245 90 4YY 0.02161 0.00257 -0.00230 -0.00609 -0.00970 91 4ZZ -0.01427 0.00650 0.00115 0.00244 -0.01802 92 4XY 0.00139 -0.01628 0.00129 0.00586 0.02763 93 4XZ 0.03162 -0.00460 -0.00154 0.00129 0.00791 94 4YZ 0.00200 -0.00138 0.00566 -0.00183 0.00248 95 11 H 1S 0.09665 0.00144 -0.00433 -0.04734 -0.21430 96 2S -0.12494 -0.31160 0.01124 -0.20055 -0.50977 97 3PX -0.00086 -0.00999 0.00760 -0.02710 0.01192 98 3PY -0.01113 -0.00674 0.00176 -0.01284 0.00229 99 3PZ -0.00342 -0.00203 0.00556 -0.00254 0.00022 100 12 H 1S 0.06956 0.00145 -0.02412 -0.02720 -0.21667 101 2S -0.08986 -0.31157 -0.14456 -0.04078 -0.52724 102 3PX -0.00421 -0.01169 -0.03022 0.00847 0.00734 103 3PY 0.00477 -0.00068 -0.00504 0.00530 0.00315 104 3PZ -0.00548 -0.00347 -0.00426 0.00485 -0.00125 105 13 H 1S -0.16613 0.00156 0.00330 -0.02043 -0.21886 106 2S 0.21456 -0.31158 0.07233 0.01212 -0.54350 107 3PX 0.00965 -0.01162 0.02360 0.02160 0.00342 108 3PY -0.00146 -0.00263 0.00290 0.00955 0.00120 109 3PZ -0.01753 0.00268 -0.00013 -0.00140 0.00277 110 14 C 1S 0.00001 0.00750 -0.00772 -0.00695 0.00525 111 2S -0.00006 -0.04869 0.11026 0.09974 -0.07467 112 2PX 0.35211 -0.17161 0.24216 0.17529 0.01553 113 2PY 0.09914 0.03249 -0.12758 0.10423 0.06059 114 2PZ 0.16909 0.33838 -0.29327 -0.30807 0.29246 115 3S 0.00014 -0.17512 -0.30312 -0.27484 0.20490 116 3PX -0.30049 -0.08297 -0.73577 -0.54955 0.02294 117 3PY -0.08457 0.01564 0.35586 -0.26002 -0.17264 118 3PZ -0.14403 0.16340 0.96296 0.98420 -0.90075 119 4XX -0.03333 -0.00358 -0.00062 0.00312 0.00295 120 4YY 0.01507 0.00646 -0.01029 -0.01430 0.00439 121 4ZZ 0.01825 -0.03370 0.03417 0.03225 -0.02307 122 4XY -0.01480 0.00228 0.00139 -0.00431 0.00512 123 4XZ 0.01246 0.02373 -0.02809 -0.02261 0.01995 124 4YZ -0.00057 -0.00450 0.00708 0.00411 -0.00147 125 15 H 1S -0.16619 0.00150 -0.14061 -0.12497 0.11311 126 2S 0.21468 -0.31174 -0.31743 -0.27173 0.35434 127 3PX -0.01924 0.00842 -0.00531 -0.00864 -0.01511 128 3PY -0.00563 0.00026 -0.00200 0.00464 0.00023 129 3PZ -0.00090 -0.00885 0.01340 0.01368 0.02050 130 16 H 1S 0.09658 0.00150 -0.15733 -0.12388 0.09018 131 2S -0.12487 -0.31159 -0.44872 -0.26282 0.17313 132 3PX -0.00512 0.00280 0.00516 -0.00600 0.01045 133 3PY 0.00671 0.00141 0.00084 0.00374 0.00186 134 3PZ -0.00806 -0.01181 -0.01832 0.01776 -0.01744 135 17 H 1S 0.06946 0.00148 -0.13776 -0.14419 0.09240 136 2S -0.08984 -0.31154 -0.29301 -0.42252 0.19059 137 3PX -0.00006 0.00451 -0.00646 0.00839 0.01051 138 3PY -0.00794 -0.00465 0.00184 -0.00613 -0.00275 139 3PZ -0.00274 -0.01037 0.01938 -0.01873 -0.01219 51 52 53 54 55 V V V V V Eigenvalues -- 0.46737 0.46738 0.46739 0.47402 0.56967 1 1 P 1S 0.00001 0.00001 -0.00002 -0.04919 0.00000 2 2S 0.00002 0.00002 -0.00003 -0.07940 0.00000 3 2PX -0.00537 -0.00281 -0.00410 -0.00003 0.00001 4 2PY 0.00466 -0.00506 -0.00257 -0.00001 0.00003 5 2PZ 0.00185 0.00449 -0.00549 -0.00001 0.00001 6 3S 0.00043 0.00035 -0.00081 -1.71885 0.00003 7 3PX 0.00416 0.00239 0.00367 0.00011 -0.00008 8 3PY -0.00424 0.00392 0.00208 0.00004 -0.00017 9 3PZ -0.00158 -0.00396 0.00434 0.00004 -0.00009 10 4S -0.00175 -0.00138 0.00331 6.73030 -0.00005 11 4PX 1.38609 0.70732 1.01548 -0.00073 0.00063 12 4PY -1.14611 1.30660 0.65558 -0.00074 0.00130 13 4PZ -0.46445 -1.11554 1.41122 -0.00130 0.00071 14 5XX -0.05437 -0.11546 -0.14423 0.05538 -0.40722 15 5YY -0.10596 0.04942 0.15949 0.05532 0.08551 16 5ZZ 0.16028 0.06602 -0.01518 0.05545 0.32170 17 5XY -0.09293 0.00582 -0.08472 0.00000 0.75323 18 5XZ -0.03437 -0.13738 0.08681 -0.00006 0.11713 19 5YZ -0.10043 0.11891 -0.02752 0.00002 -0.30859 20 2 C 1S -0.01472 0.01719 -0.01523 -0.00325 0.00000 21 2S -0.07694 0.08993 -0.07962 0.04324 -0.00001 22 2PX 0.25042 0.38070 0.13790 0.14856 0.12457 23 2PY -0.14508 0.15987 0.38273 -0.18434 -0.01694 24 2PZ -0.34951 -0.07126 0.18576 0.21196 -0.10186 25 3S 0.55273 -0.64571 0.57177 -0.46555 0.00004 26 3PX -0.65667 -1.05002 -0.35316 -0.73426 -0.49587 27 3PY 0.36839 -0.40379 -1.05755 0.91070 0.06991 28 3PZ 0.97092 0.16106 -0.47329 -1.04829 0.40769 29 4XX 0.00534 0.02185 -0.03398 -0.00429 0.05494 30 4YY -0.01766 0.00087 -0.01911 -0.00095 0.00078 31 4ZZ -0.02153 0.01684 0.01806 0.00219 -0.05571 32 4XY -0.05779 -0.01964 -0.00994 -0.00896 -0.07069 33 4XZ -0.00937 -0.00728 0.05110 0.01028 0.00332 34 4YZ -0.01349 0.05579 0.01372 -0.01279 0.03339 35 3 H 1S 0.05071 0.17704 -0.13681 -0.15831 0.03569 36 2S 0.41048 0.10658 -0.04508 -0.48385 0.43906 37 3PX -0.00958 -0.00056 -0.02311 0.00221 -0.00688 38 3PY -0.00217 -0.02822 -0.00595 -0.00275 -0.00969 39 3PZ 0.04116 0.01556 -0.01726 0.00317 0.01185 40 4 H 1S -0.14434 -0.02505 -0.17656 -0.15839 -0.02688 41 2S -0.07358 -0.39481 -0.14346 -0.48404 -0.30792 42 3PX -0.01665 -0.03911 -0.01371 0.00220 -0.01634 43 3PY 0.02563 -0.00396 0.00122 -0.00273 0.01796 44 3PZ 0.00230 -0.00665 -0.03130 0.00319 0.01614 45 5 H 1S -0.16622 0.15170 0.04418 -0.15849 -0.00881 46 2S -0.12769 0.04398 0.40426 -0.48426 -0.13116 47 3PX -0.02831 -0.00780 0.00040 0.00221 -0.03187 48 3PY 0.01687 -0.01331 -0.04159 -0.00270 -0.00043 49 3PZ -0.00458 0.02490 -0.00159 0.00315 0.01738 50 6 C 1S 0.01741 -0.01366 -0.01596 -0.00324 0.00000 51 2S 0.09084 -0.07162 -0.08346 0.04326 -0.00002 52 2PX 0.41412 0.19370 0.28184 0.01146 -0.15848 53 2PY 0.03004 0.09190 -0.14321 0.30281 -0.00554 54 2PZ -0.01986 -0.41400 0.30224 0.09572 0.03652 55 3S -0.65282 0.51392 0.59921 -0.46569 0.00030 56 3PX -1.11988 -0.52163 -0.75910 -0.05665 0.63094 57 3PY -0.12625 -0.21148 0.42855 -1.49670 0.02313 58 3PZ 0.03920 1.12919 -0.80289 -0.47377 -0.14715 59 4XX -0.00173 -0.03939 -0.04814 -0.01049 0.02234 60 4YY -0.01299 0.02854 0.00208 0.01542 -0.00837 61 4ZZ 0.05474 -0.02061 0.00935 -0.00797 -0.01395 62 4XY 0.03101 0.02915 0.01416 0.00115 -0.09146 63 4XZ 0.00828 -0.03307 0.03903 0.00035 -0.02150 64 4YZ -0.03019 -0.01929 0.02781 0.00948 0.02951 65 7 H 1S 0.17185 0.06108 -0.13953 -0.15843 -0.02453 66 2S 0.08990 0.41600 -0.03751 -0.48393 -0.30669 67 3PX -0.01620 -0.01431 -0.02080 0.00018 0.02734 68 3PY 0.02683 0.01560 -0.01447 0.00452 -0.01012 69 3PZ 0.00045 0.03766 -0.01441 0.00144 0.00476 70 8 H 1S 0.15936 -0.16081 0.03687 -0.15844 -0.01267 71 2S 0.05899 -0.13458 0.40016 -0.48426 -0.13290 72 3PX -0.01607 -0.01558 -0.02008 0.00018 0.03245 73 3PY 0.01852 -0.02884 0.03006 0.00448 0.00063 74 3PZ 0.01707 0.00749 -0.01917 0.00144 -0.01623 75 9 H 1S -0.02315 -0.14098 -0.17920 -0.15830 0.03749 76 2S -0.39403 -0.08543 -0.13620 -0.48407 0.44019 77 3PX -0.03489 -0.00306 -0.00680 0.00016 0.01032 78 3PY -0.01859 -0.02698 -0.02108 0.00450 0.01202 79 3PZ -0.00419 0.01531 -0.02556 0.00144 -0.00495 80 10 C 1S 0.01396 0.01410 0.01871 -0.00325 0.00000 81 2S 0.07322 0.07375 0.09776 0.04314 0.00000 82 2PX 0.10797 -0.08985 -0.09648 -0.30299 -0.04707 83 2PY -0.42086 0.28847 0.07189 -0.09153 0.15262 84 2PZ -0.15914 -0.34846 0.37455 -0.02609 0.01197 85 3S -0.52530 -0.52954 -0.70244 -0.46492 -0.00019 86 3PX -0.25420 0.27974 0.30988 1.49812 0.18870 87 3PY 1.14727 -0.76779 -0.17913 0.45243 -0.61102 88 3PZ 0.43288 0.94369 -1.00712 0.12831 -0.04717 89 4XX -0.03369 -0.00334 -0.00733 0.01549 0.04881 90 4YY 0.00836 0.00150 0.05154 -0.00824 -0.02866 91 4ZZ 0.05749 0.03428 -0.00119 -0.01033 -0.02016 92 4XY 0.02731 -0.03472 -0.03023 0.00909 -0.08670 93 4XZ 0.01103 0.01016 -0.02604 0.00256 -0.00915 94 4YZ -0.01712 0.04542 -0.02451 0.00078 0.01377 95 11 H 1S -0.05849 0.14008 0.17209 -0.15857 0.03476 96 2S -0.41537 0.07476 0.06507 -0.48396 0.43835 97 3PX 0.01384 -0.01896 -0.02331 -0.00450 -0.00680 98 3PY 0.03845 -0.01423 -0.00107 -0.00136 -0.01447 99 3PZ 0.01338 0.01952 -0.01903 -0.00036 0.00420 100 12 H 1S 0.14624 -0.05641 0.16734 -0.15845 -0.02376 101 2S 0.09243 -0.41273 0.05341 -0.48392 -0.30647 102 3PX -0.02719 0.02875 -0.01704 -0.00450 0.01493 103 3PY 0.00988 -0.01591 -0.01936 -0.00134 -0.02031 104 3PZ 0.01239 0.02743 -0.01448 -0.00036 -0.01475 105 13 H 1S 0.15848 0.16538 -0.00898 -0.15823 -0.01119 106 2S 0.12292 0.13769 -0.38411 -0.48357 -0.13230 107 3PX -0.03010 -0.02077 0.02204 -0.00453 0.01282 108 3PY 0.01347 -0.02527 -0.00177 -0.00136 -0.03319 109 3PZ -0.00166 0.00842 -0.03124 -0.00037 0.00535 110 14 C 1S -0.01666 -0.01764 0.01246 -0.00327 0.00000 111 2S -0.08717 -0.09211 0.06540 0.04312 0.00000 112 2PX 0.23588 0.03114 0.41797 0.14300 0.08116 113 2PY -0.30127 0.41034 0.16604 -0.02720 -0.12980 114 2PZ 0.18988 0.01962 0.16454 -0.28235 0.05361 115 3S 0.62597 0.66190 -0.46928 -0.46474 -0.00008 116 3PX -0.61610 -0.06216 -1.14418 -0.70734 -0.32423 117 3PY 0.80920 -1.11208 -0.44531 0.13423 0.51719 118 3PZ -0.55390 -0.09609 -0.41284 1.39568 -0.21395 119 4XX 0.00147 -0.03995 0.01339 -0.00478 0.04428 120 4YY -0.03357 -0.00488 0.04952 -0.01037 0.00042 121 4ZZ -0.00623 0.00428 -0.03420 0.01205 -0.04471 122 4XY -0.04950 0.02829 -0.01856 -0.00127 -0.06606 123 4XZ -0.02802 -0.04218 -0.01833 -0.01324 -0.02169 124 4YZ 0.00794 -0.01929 -0.03155 0.00253 0.05226 125 15 H 1S -0.15162 -0.15634 -0.07250 -0.15853 -0.01071 126 2S -0.05377 -0.04681 -0.42124 -0.48382 -0.13191 127 3PX -0.01447 -0.00301 -0.04180 0.00215 -0.01346 128 3PY 0.02168 -0.01653 -0.00975 -0.00040 0.03311 129 3PZ 0.01436 0.02406 0.01051 -0.00421 -0.00651 130 16 H 1S 0.03106 -0.17587 0.14379 -0.15853 0.03646 131 2S 0.39938 -0.09550 0.11527 -0.48390 0.43939 132 3PX -0.01150 -0.02129 -0.00676 0.00212 0.00326 133 3PY 0.02199 -0.01289 -0.01583 -0.00040 0.01201 134 3PZ -0.03194 0.01959 -0.02760 -0.00419 -0.01112 135 17 H 1S -0.17344 0.02047 0.14825 -0.15845 -0.02579 136 2S -0.10820 0.39193 0.12646 -0.48393 -0.30768 137 3PX -0.02739 0.00392 -0.00967 0.00212 -0.02582 138 3PY 0.00884 -0.03544 -0.00389 -0.00040 0.01240 139 3PZ 0.01466 -0.01686 -0.03144 -0.00417 -0.00617 56 57 58 59 60 V V V V V Eigenvalues -- 0.56967 0.57689 0.57690 0.57692 0.68545 1 1 P 1S 0.00000 0.00001 0.00001 -0.00001 0.00000 2 2S -0.00001 0.00001 0.00002 -0.00002 0.00001 3 2PX -0.00002 0.00001 0.00000 -0.00002 0.03870 4 2PY 0.00000 -0.00002 -0.00001 0.00000 0.01434 5 2PZ 0.00002 -0.00001 0.00002 -0.00001 -0.01234 6 3S -0.00006 0.00022 0.00025 -0.00029 0.00007 7 3PX 0.00011 -0.00006 0.00004 0.00016 -0.26334 8 3PY -0.00002 0.00012 0.00003 0.00005 -0.09758 9 3PZ -0.00008 0.00009 -0.00012 0.00004 0.08396 10 4S 0.00017 -0.00076 -0.00093 0.00091 -0.00027 11 4PX -0.00090 0.00070 -0.00141 -0.00258 1.03561 12 4PY 0.00017 -0.00249 -0.00028 -0.00136 0.38353 13 4PZ 0.00064 -0.00158 0.00231 -0.00048 -0.33032 14 5XX 0.08359 -0.00142 0.00184 0.00045 -0.07281 15 5YY 0.35923 -0.00092 -0.00010 -0.00190 0.01837 16 5ZZ -0.44282 0.00232 -0.00177 0.00147 0.05446 17 5XY -0.00643 0.00218 -0.00321 -0.00166 -0.03329 18 5XZ -0.57968 0.00224 -0.00100 0.00255 -0.03689 19 5YZ -0.55067 0.00099 0.00098 0.00325 0.01039 20 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00008 21 2S 0.00000 -0.00011 -0.00013 0.00006 0.00792 22 2PX 0.07025 -0.29210 0.11831 -0.13942 -0.29634 23 2PY 0.13074 -0.13628 0.22355 0.18002 -0.11620 24 2PZ 0.06423 0.08608 0.11103 0.25383 0.09968 25 3S -0.00004 0.00036 0.00047 -0.00029 -0.01195 26 3PX -0.28275 0.83753 -0.33811 0.40088 0.25728 27 3PY -0.52147 0.39170 -0.64160 -0.51501 0.09076 28 3PZ -0.25455 -0.24567 -0.31901 -0.72813 -0.07368 29 4XX 0.01269 0.05788 -0.05370 -0.01644 -0.10929 30 4YY -0.06155 -0.01124 0.04802 0.05822 0.01762 31 4ZZ 0.04887 -0.04665 0.00567 -0.04177 0.09226 32 4XY 0.00646 0.04942 -0.01207 0.03507 -0.08739 33 4XZ 0.05933 0.02308 0.02152 0.05598 -0.05428 34 4YZ 0.04916 -0.03375 0.03618 0.01659 0.05017 35 3 H 1S -0.01044 -0.20518 -0.06630 -0.31625 0.35564 36 2S -0.10211 -0.10562 -0.03640 -0.16571 -0.58953 37 3PX -0.02174 0.02726 -0.02283 0.00047 -0.00271 38 3PY -0.02711 0.02519 -0.03151 -0.01324 -0.03687 39 3PZ -0.01195 -0.00156 -0.01286 -0.01857 -0.03476 40 4 H 1S -0.02558 0.32375 -0.19436 0.06230 -0.50757 41 2S -0.32920 0.16949 -0.10033 0.03445 0.87466 42 3PX -0.00327 0.01851 -0.00393 0.01598 0.04042 43 3PY -0.01574 0.00305 -0.01972 -0.03028 0.03019 44 3PZ -0.02291 -0.00340 -0.01847 -0.03603 0.00381 45 5 H 1S 0.03601 -0.11849 0.26089 0.25377 0.15309 46 2S 0.43126 -0.06339 0.13735 0.13074 -0.24719 47 3PX -0.00648 0.04030 -0.00807 0.02476 -0.04043 48 3PY -0.01513 0.01203 -0.01468 -0.00950 0.00622 49 3PZ 0.00661 -0.02038 -0.00150 -0.02021 0.03134 50 6 C 1S 0.00000 0.00001 0.00000 0.00001 0.00060 51 2S -0.00002 0.00014 -0.00001 0.00007 0.05783 52 2PX 0.03860 -0.01354 -0.37944 0.08498 -0.29779 53 2PY -0.04851 -0.04391 0.03831 0.10341 -0.06030 54 2PZ 0.14834 0.14035 -0.07543 -0.33621 0.11243 55 3S 0.00008 -0.00095 0.00020 -0.00061 -0.08777 56 3PX -0.15306 0.03934 1.08748 -0.24363 0.25543 57 3PY 0.19402 0.12524 -0.10963 -0.29722 0.15300 58 3PZ -0.59350 -0.40220 0.21619 0.96493 -0.06361 59 4XX -0.00453 0.00409 0.08589 -0.02185 -0.12663 60 4YY -0.04648 0.00497 -0.01198 -0.00991 0.01073 61 4ZZ 0.05101 -0.00903 -0.07391 0.03178 0.12025 62 4XY 0.01084 -0.01108 0.02665 0.02296 -0.02197 63 4XZ 0.04046 0.03595 -0.01728 -0.08657 -0.06291 64 4YZ 0.07250 -0.00742 0.03259 0.01283 -0.01849 65 7 H 1S -0.02590 -0.13251 -0.11167 0.34136 0.40104 66 2S -0.32907 -0.06916 -0.05745 0.18008 -0.58305 67 3PX -0.01899 -0.00691 0.04892 0.00205 -0.00950 68 3PY -0.00097 0.00215 -0.00946 -0.00221 0.00929 69 3PZ -0.02029 -0.01210 0.01863 0.02296 -0.04516 70 8 H 1S 0.03481 0.11808 -0.26063 -0.25421 0.07076 71 2S 0.43066 0.05959 -0.13513 -0.13480 -0.02165 72 3PX 0.00477 0.01036 0.04213 -0.02287 -0.04079 73 3PY 0.01370 0.00530 -0.00242 -0.01168 -0.00941 74 3PZ -0.01027 -0.01255 -0.00963 0.02743 0.02681 75 9 H 1S -0.00888 0.01442 0.37231 -0.08717 -0.46293 76 2S -0.10150 0.00871 0.19289 -0.04600 0.88305 77 3PX -0.00281 0.00064 0.02068 -0.00428 0.04768 78 3PY 0.00884 0.00551 0.00056 -0.01659 -0.00530 79 3PZ -0.03545 -0.01667 0.01327 0.04886 0.01762 80 10 C 1S 0.00000 0.00000 -0.00001 -0.00001 -0.00216 81 2S 0.00002 -0.00002 -0.00007 -0.00013 -0.20369 82 2PX 0.00902 0.00033 0.11370 -0.02663 -0.11891 83 2PY 0.01569 0.10451 -0.34819 0.08672 -0.05620 84 2PZ -0.16191 -0.37476 -0.10102 0.00598 0.11113 85 3S 0.00009 0.00015 0.00058 0.00094 0.30871 86 3PX -0.03645 -0.00098 -0.32659 0.07577 0.46057 87 3PY -0.06161 -0.29996 0.99913 -0.24843 0.15594 88 3PZ 0.64486 1.07420 0.28968 -0.01796 -0.06339 89 4XX -0.00977 -0.00064 0.00376 -0.00106 -0.02750 90 4YY -0.02429 -0.04714 -0.07177 0.01481 -0.02579 91 4ZZ 0.03407 0.04778 0.06800 -0.01377 0.03795 92 4XY -0.00462 0.01701 0.00808 -0.00073 -0.00126 93 4XZ 0.08166 -0.05032 0.00493 -0.00401 -0.03646 94 4YZ 0.04783 0.07004 -0.05987 0.01734 0.03379 95 11 H 1S -0.00761 -0.01425 -0.37252 0.08717 -0.03710 96 2S -0.10068 -0.00620 -0.19613 0.04520 -0.28264 97 3PX 0.00195 0.00055 -0.00101 0.00033 -0.00837 98 3PY -0.00841 -0.01596 0.02029 -0.00663 -0.00104 99 3PZ 0.03599 0.05292 0.00583 0.00467 0.01958 100 12 H 1S -0.02850 -0.32365 0.19468 -0.06187 -0.16243 101 2S -0.33057 -0.16876 0.10302 -0.02974 -0.07013 102 3PX 0.00210 -0.00032 -0.01592 0.00463 -0.01107 103 3PY 0.01312 0.00746 0.03575 -0.01045 0.00862 104 3PZ 0.02447 0.03401 0.02565 -0.00718 0.00467 105 13 H 1S 0.03626 0.33792 0.17782 -0.02529 0.16703 106 2S 0.43155 0.17515 0.09367 -0.01461 -0.62901 107 3PX -0.00810 -0.00027 -0.01659 0.00291 0.00092 108 3PY -0.01150 -0.02240 0.04673 -0.00843 -0.01335 109 3PZ 0.01123 0.02344 -0.00162 0.00063 -0.02485 110 14 C 1S 0.00000 0.00000 0.00002 0.00000 0.00146 111 2S 0.00003 -0.00005 0.00015 -0.00001 0.13831 112 2PX -0.11812 0.30550 0.14686 0.08030 -0.24198 113 2PY -0.09784 0.07491 0.08635 -0.37067 -0.12159 114 2PZ -0.05050 0.14773 0.06610 0.07631 -0.01898 115 3S -0.00024 0.00063 -0.00094 -0.00021 -0.20956 116 3PX 0.47282 -0.87639 -0.42085 -0.23066 0.32033 117 3PY 0.38886 -0.21467 -0.24806 1.06235 0.08041 118 3PZ 0.20282 -0.42458 -0.18892 -0.21866 -0.21129 119 4XX -0.03333 -0.06080 -0.03669 0.03900 -0.10086 120 4YY -0.01792 0.05393 0.03572 -0.06229 0.08872 121 4ZZ 0.05124 0.00688 0.00100 0.02328 0.02256 122 4XY -0.01008 -0.05613 -0.02141 -0.05676 -0.05554 123 4XZ 0.06086 -0.00953 -0.00892 0.03362 -0.03052 124 4YZ 0.06076 -0.02915 -0.00919 -0.04804 -0.01347 125 15 H 1S 0.03458 -0.33800 -0.17769 0.02508 -0.39072 126 2S 0.43031 -0.17799 -0.09211 0.01154 0.89772 127 3PX 0.00988 -0.01921 -0.00922 -0.01332 0.03960 128 3PY 0.01298 -0.00156 -0.00374 0.05246 0.00837 129 3PZ -0.00763 -0.00413 -0.00150 -0.01221 0.02053 130 16 H 1S -0.00636 0.20561 0.06599 0.31601 0.14392 131 2S -0.10013 0.10940 0.03223 0.16445 -0.01004 132 3PX 0.02263 -0.02904 -0.01864 0.00900 -0.02121 133 3PY 0.02668 -0.02176 -0.01870 0.03370 -0.03242 134 3PZ 0.01156 -0.01600 -0.00867 -0.00372 -0.00141 135 17 H 1S -0.02844 0.13259 0.11179 -0.34116 0.26884 136 2S -0.33058 0.06942 0.05914 -0.17642 -0.22123 137 3PX 0.02011 -0.04191 -0.01536 -0.01943 -0.02595 138 3PY 0.00352 0.00121 -0.00310 0.02299 0.02408 139 3PZ 0.01860 -0.02345 -0.00931 -0.00662 -0.00815 61 62 63 64 65 V V V V V Eigenvalues -- 0.68545 0.68545 0.69735 0.69735 0.69735 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00001 0.00001 -0.00007 0.00002 3 2PX -0.01795 0.00598 -0.00008 0.00002 -0.00006 4 2PY 0.03672 0.01738 -0.00007 -0.00001 0.00006 5 2PZ -0.01362 0.03897 0.00001 0.00008 0.00004 6 3S -0.00001 0.00001 0.00004 -0.00033 0.00010 7 3PX 0.12212 -0.04071 0.00027 -0.00019 0.00025 8 3PY -0.24982 -0.11825 0.00024 0.00018 -0.00030 9 3PZ 0.09268 -0.26509 -0.00006 -0.00041 -0.00003 10 4S 0.00000 -0.00009 -0.00008 0.00117 -0.00034 11 4PX -0.48006 0.16030 0.00066 0.00126 -0.00005 12 4PY 0.98239 0.46502 0.00049 -0.00154 0.00024 13 4PZ -0.36455 1.04222 0.00009 0.00079 -0.00146 14 5XX -0.00300 -0.03635 0.00084 -0.00012 0.00008 15 5YY 0.03588 0.07340 -0.00046 0.00040 0.00058 16 5ZZ -0.03288 -0.03703 -0.00036 -0.00041 -0.00062 17 5XY 0.03739 -0.01833 0.00030 0.00011 0.00018 18 5XZ -0.03166 0.05088 0.00027 0.00020 0.00049 19 5YZ 0.06585 -0.00520 -0.00030 0.00021 0.00014 20 2 C 1S -0.00209 0.00101 0.00000 0.00003 -0.00001 21 2S -0.19713 0.09543 0.00002 -0.00083 0.00031 22 2PX 0.05374 -0.00404 0.22609 -0.23133 -0.37090 23 2PY -0.17800 -0.18568 -0.29322 -0.14546 -0.31434 24 2PZ -0.01721 -0.24298 -0.41276 0.03611 -0.01316 25 3S 0.29879 -0.14480 -0.00013 0.00201 -0.00081 26 3PX -0.21659 0.08496 -0.49677 0.50869 0.81506 27 3PY 0.36182 0.05437 0.64457 0.31927 0.69102 28 3PZ -0.22895 0.32375 0.90712 -0.07893 0.02865 29 4XX -0.03640 -0.06470 0.00935 -0.06646 -0.11691 30 4YY 0.05105 0.11697 0.11273 0.03587 0.08523 31 4ZZ -0.02948 -0.04509 -0.12208 0.03053 0.03171 32 4XY 0.01843 0.01522 -0.00057 -0.01659 -0.02983 33 4XZ 0.02095 0.08247 0.05890 -0.02949 -0.04150 34 4YZ 0.04293 0.04165 0.02618 0.00462 0.01301 35 3 H 1S -0.16513 -0.34409 -0.38917 0.09832 0.10169 36 2S -0.05394 0.74610 1.19284 -0.30051 -0.31226 37 3PX -0.00999 -0.04347 -0.02332 0.00040 0.00075 38 3PY -0.01542 -0.01245 -0.00442 -0.00578 -0.00550 39 3PZ 0.00492 0.01946 0.05733 -0.01661 -0.01707 40 4 H 1S -0.07783 -0.09250 0.07676 -0.20446 -0.35160 41 2S -0.20274 0.31809 -0.23487 0.62754 1.07729 42 3PX 0.00611 0.02234 -0.00906 0.03072 0.05515 43 3PY -0.01918 -0.02053 -0.00888 0.00730 0.00671 44 3PZ -0.01077 -0.03686 -0.01016 0.00843 0.00776 45 5 H 1S 0.21163 0.45164 0.31242 0.10740 0.24941 46 2S -0.69341 -0.60434 -0.95773 -0.32829 -0.76483 47 3PX 0.01260 0.01700 0.00421 -0.00223 -0.00956 48 3PY 0.02283 0.03646 0.04996 0.01662 0.03799 49 3PZ 0.01763 0.00972 0.00434 0.00364 0.01092 50 6 C 1S 0.00163 0.00154 -0.00002 0.00004 0.00001 51 2S 0.15370 0.14521 -0.00045 -0.00029 0.00066 52 2PX 0.14488 -0.04219 0.15224 0.53256 0.05222 53 2PY -0.14810 -0.00597 -0.12503 0.02625 -0.11097 54 2PZ 0.14830 -0.26092 0.37890 -0.14819 0.34098 55 3S -0.23303 -0.22017 0.00187 -0.00044 -0.00215 56 3PX -0.11312 0.04614 -0.33458 -1.17092 -0.11466 57 3PY 0.39618 0.26110 0.27569 -0.05845 0.24302 58 3PZ -0.03889 0.30173 -0.83253 0.32493 -0.74930 59 4XX 0.05292 -0.01846 0.02432 0.09263 0.00720 60 4YY -0.00164 0.04208 -0.04460 0.00138 -0.03773 61 4ZZ -0.03971 -0.01269 0.02027 -0.09403 0.03054 62 4XY 0.04724 -0.03875 0.04940 0.08986 0.02894 63 4XZ -0.07752 0.10786 -0.05964 0.05317 -0.05814 64 4YZ 0.05443 -0.02929 0.07358 0.00165 0.06213 65 7 H 1S 0.14839 -0.29880 0.20303 -0.29117 0.21321 66 2S 0.00966 0.75300 -0.62248 0.89223 -0.65296 67 3PX 0.03249 -0.03883 0.01711 -0.01187 0.02029 68 3PY -0.01032 -0.00668 -0.00869 0.00987 -0.00964 69 3PZ 0.00881 0.01873 -0.02636 0.04445 -0.02639 70 8 H 1S -0.36022 0.37076 -0.31258 -0.10585 -0.24994 71 2S 0.87189 -0.38300 0.95838 0.32534 0.76531 72 3PX -0.01749 0.02623 -0.02053 0.00179 -0.02175 73 3PY 0.01071 -0.01319 0.03515 0.01322 0.02723 74 3PZ -0.03782 0.01328 -0.02863 -0.01473 -0.01983 75 9 H 1S 0.23623 -0.04894 0.11018 0.39713 0.03585 76 2S -0.14076 0.32976 -0.33793 -1.21796 -0.10968 77 3PX -0.01443 0.01186 -0.01557 -0.05644 -0.00502 78 3PY -0.01484 0.00732 -0.01073 -0.02641 -0.00387 79 3PZ 0.02607 -0.03809 0.00770 -0.01129 0.00365 80 10 C 1S 0.00041 -0.00076 0.00002 0.00003 0.00000 81 2S 0.03903 -0.07043 0.00079 -0.00063 0.00042 82 2PX 0.10434 0.01659 -0.04093 -0.16010 -0.01911 83 2PY -0.29455 -0.11627 0.07334 0.48885 0.20010 84 2PZ 0.10343 -0.29649 0.23669 0.14630 -0.48012 85 3S -0.05927 0.10666 -0.00301 0.00091 -0.00114 86 3PX -0.15686 0.11040 0.09126 0.35203 0.04234 87 3PY 0.22791 0.13672 -0.16076 -1.07378 -0.43990 88 3PZ -0.09434 0.26137 -0.52015 -0.32186 1.05550 89 4XX -0.00636 -0.01618 0.01162 0.04469 0.00633 90 4YY 0.06031 0.12312 -0.04256 -0.11039 0.02027 91 4ZZ -0.05101 -0.11225 0.03096 0.06568 -0.02659 92 4XY 0.01793 -0.02762 -0.00015 -0.05695 -0.04392 93 4XZ -0.05232 0.06478 -0.05204 -0.01500 0.11895 94 4YZ 0.13750 -0.02518 -0.00053 -0.07257 -0.05532 95 11 H 1S 0.42242 0.30364 -0.11020 -0.39766 -0.03559 96 2S -0.65014 -0.63556 0.33788 1.21823 0.10916 97 3PX -0.00674 -0.00991 -0.00339 -0.01266 -0.00122 98 3PY 0.02741 0.04157 -0.01863 -0.05871 -0.00250 99 3PZ 0.03939 -0.02698 0.00183 -0.01982 -0.01046 100 12 H 1S -0.46316 0.17711 -0.07631 0.20585 0.35100 101 2S 0.85220 -0.41986 0.23367 -0.62995 -1.07645 102 3PX -0.00437 0.01411 -0.00762 0.01696 0.03503 103 3PY 0.01881 -0.04406 0.00686 -0.00942 -0.03085 104 3PZ -0.04753 -0.01922 -0.00664 0.02826 0.03126 105 13 H 1S 0.04679 -0.49224 0.18541 0.19248 -0.31595 106 2S -0.01410 0.71562 -0.56821 -0.59021 0.96889 107 3PX 0.01533 -0.01019 0.01629 0.01566 -0.03135 108 3PY -0.04763 -0.00021 0.00267 0.00714 0.00836 109 3PZ 0.00915 0.04331 -0.02472 -0.02676 0.03915 110 14 C 1S 0.00004 -0.00180 -0.00001 0.00002 -0.00003 111 2S 0.00444 -0.16991 -0.00030 -0.00102 -0.00043 112 2PX 0.14028 -0.11769 -0.33381 -0.14119 0.34019 113 2PY -0.28549 -0.12083 0.34782 -0.37027 0.22277 114 2PZ 0.10146 -0.16150 -0.20327 -0.03695 0.14992 115 3S -0.00658 0.25773 0.00115 0.00256 0.00232 116 3PX -0.11402 -0.04217 0.73385 0.31014 -0.74678 117 3PY 0.24149 0.12851 -0.76452 0.81418 -0.48997 118 3PZ -0.09283 0.41621 0.44627 0.08050 -0.33063 119 4XX -0.02541 -0.08280 -0.04479 -0.07102 0.10354 120 4YY 0.06957 0.08458 -0.02590 0.07331 -0.06742 121 4ZZ -0.04382 -0.01455 0.07069 -0.00231 -0.03612 122 4XY 0.10340 -0.04006 -0.04859 -0.01665 0.04495 123 4XZ -0.04964 -0.00121 0.05306 -0.00833 -0.01933 124 4YZ 0.09429 -0.01318 -0.09927 0.06592 -0.01951 125 15 H 1S 0.10168 -0.33027 -0.18544 -0.19268 0.31619 126 2S -0.16413 0.27204 0.56814 0.59021 -0.96890 127 3PX 0.00490 0.02482 0.02564 0.03047 -0.04956 128 3PY -0.05075 0.00014 0.01737 0.00439 -0.00898 129 3PZ 0.00840 0.00353 -0.00474 -0.00166 0.00308 130 16 H 1S -0.49356 0.08902 0.38906 -0.09697 -0.10260 131 2S 0.84488 -0.43959 -1.19247 0.29848 0.31425 132 3PX -0.03947 -0.00538 0.02143 -0.01160 -0.00210 133 3PY 0.01769 -0.03544 -0.03309 0.00037 0.01315 134 3PZ -0.02612 -0.00446 0.04773 -0.01444 -0.01122 135 17 H 1S 0.39265 0.21435 -0.20319 0.29088 -0.21280 136 2S -0.65928 -0.65154 0.62298 -0.89215 0.65254 137 3PX 0.03560 -0.01346 -0.00535 -0.00124 0.00928 138 3PY 0.03088 0.03296 -0.02769 0.04150 -0.03202 139 3PZ 0.01893 -0.01401 -0.01768 0.02059 -0.01070 66 67 68 69 70 V V V V V Eigenvalues -- 0.71102 0.71617 0.71618 0.71619 0.74107 1 1 P 1S -0.00984 0.00000 -0.00001 0.00000 0.00000 2 2S -0.07666 0.00000 -0.00004 0.00001 0.00000 3 2PX 0.00001 0.02636 0.00612 0.00122 0.00000 4 2PY 0.00002 0.00561 -0.02556 0.00701 0.00001 5 2PZ 0.00001 -0.00273 0.00657 0.02614 0.00000 6 3S -0.50982 -0.00001 -0.00027 0.00011 0.00001 7 3PX -0.00005 0.03103 0.00715 0.00150 -0.00003 8 3PY -0.00002 0.00652 -0.03005 0.00832 -0.00012 9 3PZ -0.00002 -0.00327 0.00778 0.03075 -0.00010 10 4S 1.85764 0.00003 0.00096 -0.00039 -0.00005 11 4PX 0.00015 -0.77800 -0.18049 -0.03608 0.00011 12 4PY -0.00030 -0.16534 0.75424 -0.20712 0.00040 13 4PZ 0.00002 0.08076 -0.19403 -0.77137 0.00035 14 5XX -0.03933 -0.52496 0.14630 -0.17237 -0.03815 15 5YY -0.03889 0.14039 -0.33496 0.46050 0.03073 16 5ZZ -0.03930 0.38459 0.18859 -0.28812 0.00742 17 5XY 0.00003 -0.29415 -0.19718 -0.11757 0.07993 18 5XZ -0.00006 -0.16153 0.21707 0.41151 -0.02299 19 5YZ 0.00021 -0.02457 -0.45814 -0.09464 -0.06655 20 2 C 1S 0.02750 0.00703 0.02141 0.01354 0.00000 21 2S -0.64716 0.08413 0.25561 0.16215 0.00000 22 2PX 0.09734 -0.17909 -0.28134 -0.16769 -0.30257 23 2PY -0.12061 0.08486 0.41210 0.17882 -0.10275 24 2PZ 0.13884 -0.11250 -0.39318 -0.32750 0.12270 25 3S 1.15156 -0.45204 -1.37486 -0.87090 0.00007 26 3PX -0.28308 0.41101 0.22227 0.10140 0.49150 27 3PY 0.35074 0.02424 -0.52363 -0.01066 0.16695 28 3PZ -0.40388 0.02751 0.28485 0.48663 -0.19922 29 4XX 0.00304 0.02422 -0.02073 -0.00844 -0.07979 30 4YY -0.00921 -0.01081 0.02239 -0.02256 0.00630 31 4ZZ -0.02075 -0.01070 0.00656 0.03622 0.07350 32 4XY 0.03268 -0.01585 -0.04443 -0.01725 -0.06721 33 4XZ -0.03764 0.03178 0.04182 0.02762 -0.04694 34 4YZ 0.04671 -0.01123 -0.05809 -0.03905 0.03523 35 3 H 1S 0.24594 -0.14024 -0.20077 -0.00910 0.31379 36 2S -0.61963 0.18658 0.47862 0.26117 -0.63711 37 3PX 0.02806 -0.00429 -0.02526 -0.00767 -0.00119 38 3PY -0.01247 0.01350 0.00781 0.00616 -0.02515 39 3PZ -0.03194 0.00153 0.01509 0.02104 -0.03282 40 4 H 1S 0.24602 0.07060 -0.21137 -0.10226 -0.40836 41 2S -0.62002 0.10792 0.48481 0.29303 0.82930 42 3PX -0.03798 0.01657 0.02263 0.01295 0.03459 43 3PY -0.02207 -0.00068 0.01563 0.01679 0.02151 44 3PZ 0.00594 0.00353 -0.01299 0.00296 0.00988 45 5 H 1S 0.24602 -0.09570 -0.09035 -0.20710 0.09460 46 2S -0.62000 0.16678 0.43915 0.33466 -0.19225 47 3PX 0.00851 0.00468 -0.00509 -0.01249 -0.03339 48 3PY 0.03628 -0.00301 -0.02819 -0.00744 0.00367 49 3PZ 0.02401 -0.01310 -0.01505 -0.01450 0.02297 50 6 C 1S 0.02752 0.00530 -0.02147 0.01418 -0.00002 51 2S -0.64692 0.06348 -0.25727 0.16976 0.00010 52 2PX 0.00693 -0.09835 -0.00139 -0.01796 0.24872 53 2PY 0.19756 -0.15102 0.62132 -0.37498 0.06259 54 2PZ 0.06292 -0.03084 0.14449 -0.20444 -0.22656 55 3S 1.15025 -0.34091 1.38143 -0.91196 0.00025 56 3PX -0.02067 0.36779 0.07381 0.02477 -0.40401 57 3PY -0.57578 0.14716 -0.63415 0.28130 -0.10140 58 3PZ -0.18322 -0.01820 0.00334 0.42226 0.36804 59 4XX 0.02556 0.00266 0.04318 -0.02642 0.07906 60 4YY -0.06892 0.01873 -0.08604 0.03673 0.00650 61 4ZZ 0.01644 -0.01934 0.03457 -0.00485 -0.08555 62 4XY -0.00425 0.03068 0.00455 0.00698 0.00109 63 4XZ -0.00139 0.01103 -0.00472 -0.00763 0.08218 64 4YZ -0.03467 0.00923 -0.02813 0.05104 0.00030 65 7 H 1S 0.24626 -0.12289 0.21144 -0.01538 -0.40819 66 2S -0.62070 0.14495 -0.48531 0.27523 0.82885 67 3PX 0.02169 0.00449 0.01918 -0.00657 -0.00816 68 3PY 0.00995 -0.01073 0.01306 -0.00001 -0.00189 69 3PZ -0.03738 0.00586 -0.01980 0.02303 0.04105 70 8 H 1S 0.24595 -0.08958 0.09181 -0.20918 0.09425 71 2S -0.61959 0.13574 -0.44177 0.34552 -0.19138 72 3PX 0.02248 0.00529 0.01586 -0.01314 0.03854 73 3PY -0.01325 -0.00181 -0.01267 -0.00631 0.00017 74 3PZ 0.03580 -0.01175 0.02536 -0.01536 -0.01301 75 9 H 1S 0.24533 0.08799 0.20188 -0.10900 0.31398 76 2S -0.61795 0.06699 -0.48290 0.30999 -0.63758 77 3PX -0.04422 0.01107 -0.02917 0.02010 -0.03038 78 3PY 0.00045 0.01065 0.00512 -0.00525 0.00174 79 3PZ 0.00064 0.00154 0.00798 0.00790 -0.02803 80 10 C 1S 0.02750 -0.02576 0.00097 -0.00515 0.00001 81 2S -0.64713 -0.30797 0.01118 -0.06148 -0.00004 82 2PX -0.19829 -0.73062 0.00186 -0.13155 0.07759 83 2PY -0.06039 -0.21179 0.09866 -0.06402 -0.29855 84 2PZ -0.01719 -0.04444 -0.02165 -0.10323 0.14812 85 3S 1.15138 1.65533 -0.06128 0.33082 -0.00010 86 3PX 0.57707 0.70104 0.07287 0.08357 -0.12590 87 3PY 0.17543 0.17809 -0.35974 0.11904 0.48489 88 3PZ 0.04981 -0.00953 0.09092 0.36729 -0.24062 89 4XX -0.06933 -0.09438 -0.00989 -0.01136 -0.00866 90 4YY 0.01732 0.03853 0.01755 -0.00518 0.03465 91 4ZZ 0.02508 0.04593 -0.00731 0.01457 -0.02599 92 4XY -0.03312 -0.04768 0.02630 -0.01200 0.01532 93 4XZ -0.00929 -0.00788 -0.01065 -0.03458 -0.04858 94 4YZ -0.00276 -0.00283 0.01111 -0.00552 0.10923 95 11 H 1S 0.24631 0.21933 0.10603 -0.02649 0.31399 96 2S -0.62118 -0.56904 -0.02040 -0.08856 -0.63755 97 3PX -0.01228 -0.01592 -0.00849 0.00256 -0.00109 98 3PY 0.04061 0.03149 -0.00859 0.00691 0.02105 99 3PZ 0.01301 0.00842 0.00340 0.01198 0.03559 100 12 H 1S 0.24587 0.21024 -0.12391 -0.02390 -0.40819 101 2S -0.61953 -0.56667 0.06281 -0.08696 0.82883 102 3PX 0.00795 0.00189 0.01198 0.00377 -0.01290 103 3PY -0.03144 -0.02853 -0.00145 0.00120 0.01714 104 3PZ 0.03017 0.02263 -0.00184 0.01331 -0.03599 105 13 H 1S 0.24563 0.17559 -0.00446 0.17143 0.09416 106 2S -0.61884 -0.55338 0.01991 -0.16205 -0.19122 107 3PX 0.00716 0.00395 0.00259 -0.01161 0.01400 108 3PY -0.00825 -0.00795 -0.01014 -0.00428 -0.03820 109 3PZ -0.04290 -0.03591 0.00385 -0.00494 0.00038 110 14 C 1S 0.02751 0.01342 -0.00086 -0.02259 0.00001 111 2S -0.64712 0.16052 -0.01079 -0.26999 -0.00007 112 2PX 0.09395 -0.25110 -0.01118 0.25884 -0.02380 113 2PY -0.01736 0.01025 0.08861 -0.07472 0.33851 114 2PZ -0.18471 0.31851 -0.04358 -0.61303 -0.04440 115 3S 1.15130 -0.86270 0.05696 1.45128 -0.00016 116 3PX -0.27325 0.44956 0.07877 -0.12057 0.03853 117 3PY 0.05079 0.06098 -0.35308 0.12342 -0.54988 118 3PZ 0.53749 -0.19990 0.10187 0.63667 0.07225 119 4XX 0.00474 0.01606 0.00170 0.02945 0.05812 120 4YY 0.02499 -0.03257 0.01328 0.03600 -0.08675 121 4ZZ -0.05666 0.02166 -0.01531 -0.07416 0.02863 122 4XY 0.00468 0.00401 -0.00571 0.01075 -0.05063 123 4XZ 0.04832 -0.05078 -0.00524 0.05490 0.04203 124 4YZ -0.00924 0.00246 0.03024 -0.01574 -0.06070 125 15 H 1S 0.24626 0.00890 0.00346 0.24485 0.09416 126 2S -0.62073 0.25198 -0.01843 -0.51800 -0.19124 127 3PX -0.03827 0.02261 0.00167 -0.02134 -0.01917 128 3PY -0.01478 0.00620 -0.01086 -0.01073 0.03436 129 3PZ -0.01685 0.00129 0.00212 -0.02060 -0.01033 130 16 H 1S 0.24607 -0.16655 -0.10691 0.14474 0.31401 131 2S -0.62005 0.31471 0.02367 -0.48258 -0.63755 132 3PX 0.02858 -0.00993 -0.00547 0.02462 0.03268 133 3PY -0.02847 0.01787 -0.00619 -0.01730 0.00237 134 3PZ 0.01836 0.00190 0.00935 0.01374 0.02526 135 17 H 1S 0.24555 -0.15794 0.12455 0.14081 -0.40819 136 2S -0.61863 0.31377 -0.06382 -0.48008 0.82891 137 3PX 0.00832 0.00081 0.00915 0.01070 -0.01353 138 3PY 0.04346 -0.01821 -0.00351 0.03120 -0.03674 139 3PZ 0.00115 0.00979 -0.00722 0.00235 -0.01493 71 72 73 74 75 V V V V V Eigenvalues -- 0.74108 0.81611 0.81612 0.81612 1.09566 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S -0.00001 0.00000 0.00001 0.00000 -0.00001 3 2PX 0.00000 -0.01484 -0.00404 -0.00247 0.04619 4 2PY 0.00000 -0.00420 0.01498 0.00074 0.00515 5 2PZ 0.00000 0.00219 0.00137 -0.01536 -0.00343 6 3S -0.00008 -0.00001 0.00003 -0.00002 -0.00006 7 3PX -0.00014 -0.07321 -0.01998 -0.01218 -0.41274 8 3PY -0.00005 -0.02078 0.07388 0.00367 -0.04605 9 3PZ 0.00002 0.01076 0.00679 -0.07579 0.03059 10 4S 0.00025 0.00002 -0.00012 0.00006 0.00044 11 4PX 0.00053 0.82339 0.22445 0.13715 -0.99127 12 4PY 0.00013 0.23347 -0.83116 -0.04120 -0.11042 13 4PZ -0.00004 -0.12111 -0.07632 0.85243 0.07369 14 5XX -0.03348 0.47739 -0.14471 0.12585 -0.30359 15 5YY -0.03313 -0.13913 0.41053 -0.30143 0.06402 16 5ZZ 0.06661 -0.33826 -0.26580 0.17560 0.23957 17 5XY 0.04677 0.24866 0.15004 0.16895 -0.18721 18 5XZ 0.06906 0.16774 -0.05593 -0.40668 -0.08238 19 5YZ 0.03986 -0.01027 0.36354 0.21360 -0.04258 20 2 C 1S 0.00000 -0.01207 -0.03830 -0.04701 0.04118 21 2S -0.00007 0.21603 0.68598 0.84183 0.55306 22 2PX 0.00251 0.02734 0.00545 0.00224 0.15990 23 2PY 0.25932 0.00862 -0.02571 0.00178 0.01074 24 2PZ 0.22330 -0.00515 -0.00550 0.02531 -0.00342 25 3S 0.00023 -0.36562 -1.16116 -1.42495 -1.44431 26 3PX -0.00402 -0.06884 0.18074 0.24435 -0.33960 27 3PY -0.42121 -0.12382 -0.13134 -0.32477 0.00645 28 3PZ -0.36273 0.11852 0.32403 0.23989 -0.02590 29 4XX 0.06267 0.00128 -0.01210 0.00854 0.01637 30 4YY -0.09884 0.00662 0.00359 -0.00157 0.04527 31 4ZZ 0.03616 -0.00658 0.01271 -0.00183 0.02976 32 4XY -0.01131 0.02239 0.00384 -0.01963 0.03194 33 4XZ -0.06015 -0.00120 0.02374 -0.00662 0.00496 34 4YZ -0.04560 -0.02303 0.00455 -0.01317 -0.05315 35 3 H 1S 0.29035 -0.08627 -0.25844 -0.30526 0.11810 36 2S -0.58970 0.19334 0.60289 0.73247 0.41734 37 3PX 0.03240 0.00012 -0.01859 -0.02611 -0.04123 38 3PY 0.01880 0.00016 -0.00165 0.01134 0.03536 39 3PZ -0.01735 0.01764 0.03850 0.03781 -0.02279 40 4 H 1S 0.12655 -0.07018 -0.25612 -0.31125 0.19884 41 2S -0.25691 0.18268 0.60180 0.73599 -0.21738 42 3PX -0.02155 0.00594 0.04061 0.04570 -0.00354 43 3PY 0.02032 0.01042 0.00845 0.01812 -0.04433 44 3PZ 0.02795 -0.00839 0.00093 0.00534 0.03910 45 5 H 1S -0.41685 -0.08297 -0.24567 -0.31645 0.13905 46 2S 0.84639 0.19064 0.59470 0.73972 0.25316 47 3PX -0.01081 0.00581 -0.00631 -0.00159 -0.01853 48 3PY -0.03911 -0.01375 -0.03134 -0.05060 0.00961 49 3PZ -0.01061 -0.00422 -0.02064 -0.01139 -0.02022 50 6 C 1S 0.00000 -0.01542 0.05771 -0.01596 0.01402 51 2S -0.00004 0.27617 -1.03339 0.28577 0.18833 52 2PX 0.23480 0.02792 0.00796 0.00462 0.15459 53 2PY -0.08324 0.00623 -0.02187 -0.00314 0.02106 54 2PZ 0.23466 -0.00463 -0.00063 0.02836 -0.01037 55 3S 0.00016 -0.46746 1.74922 -0.48370 -0.49177 56 3PX -0.38151 -0.13072 -0.06318 -0.01594 -0.30704 57 3PY 0.13522 0.13991 -0.53049 0.19191 -0.05745 58 3PZ -0.38112 0.07685 -0.19925 -0.08352 0.01571 59 4XX 0.07010 0.02079 0.01279 0.00114 0.04272 60 4YY -0.02391 0.00135 -0.01477 0.01222 0.01436 61 4ZZ -0.04620 -0.02045 -0.00432 -0.01162 -0.02596 62 4XY 0.05008 -0.01811 -0.00427 0.00608 -0.04323 63 4XZ -0.07660 -0.00004 -0.00791 -0.02736 -0.00995 64 4YZ 0.04869 0.01328 -0.00842 -0.00962 0.02189 65 7 H 1S 0.12689 -0.10852 0.38205 -0.09803 0.02200 66 2S -0.25760 0.24571 -0.90350 0.24510 0.28530 67 3PX 0.03955 -0.00366 0.02957 -0.00481 -0.01452 68 3PY -0.00698 0.00772 -0.00288 -0.00928 -0.04429 69 3PZ 0.00674 0.01902 -0.05274 0.01313 0.00103 70 8 H 1S -0.41689 -0.10495 0.37850 -0.11454 0.03042 71 2S 0.84653 0.24344 -0.90142 0.25566 0.21915 72 3PX -0.01207 -0.00303 0.02963 -0.00956 -0.01205 73 3PY 0.02213 0.01299 -0.02822 0.01985 -0.02682 74 3PZ -0.03352 -0.01284 0.04270 -0.00746 -0.01812 75 9 H 1S 0.29007 -0.09254 0.38477 -0.10416 0.10278 76 2S -0.58915 0.23525 -0.90576 0.24884 -0.34995 77 3PX -0.02750 0.01468 -0.05873 0.01608 -0.03117 78 3PY -0.01515 -0.00737 -0.01844 0.00063 0.06071 79 3PZ 0.02680 -0.00376 -0.00394 0.00584 0.02009 80 10 C 1S 0.00002 0.06030 -0.00225 0.01346 -0.11429 81 2S -0.00008 -1.07994 0.04017 -0.24096 -1.53494 82 2PX 0.06714 0.02128 0.00786 0.00316 0.18536 83 2PY -0.13496 0.00596 -0.02811 -0.00181 0.02658 84 2PZ -0.30721 -0.00465 -0.00252 0.02888 -0.00878 85 3S -0.00039 1.82802 -0.06799 0.40784 4.00827 86 3PX -0.10873 0.56316 -0.06349 0.13348 -0.49554 87 3PY 0.21930 0.17228 0.13075 0.05396 -0.09137 88 3PZ 0.49903 0.07967 0.01039 -0.12918 0.00644 89 4XX -0.00620 -0.01609 0.01131 -0.00578 -0.13893 90 4YY 0.10100 0.00833 0.00634 -0.01659 -0.05392 91 4ZZ -0.09481 0.00116 -0.01741 0.02091 -0.06080 92 4XY -0.01761 -0.00937 -0.02107 0.00033 -0.04228 93 4XZ 0.05060 -0.00451 -0.00531 0.00855 -0.01517 94 4YZ -0.01175 -0.00511 0.01830 0.02268 -0.00312 95 11 H 1S 0.28999 0.39972 -0.00513 0.08701 -0.41065 96 2S -0.58886 -0.94465 0.02898 -0.20922 -0.50743 97 3PX -0.00155 -0.00003 0.01193 -0.00254 -0.04396 98 3PY 0.03616 0.06080 0.00146 0.01091 -0.00923 99 3PZ -0.01981 0.01804 0.00163 0.00931 -0.00193 100 12 H 1S 0.12687 0.40033 -0.02158 0.08176 -0.42330 101 2S -0.25760 -0.94519 0.03953 -0.20597 -0.40796 102 3PX 0.01480 0.02862 -0.00819 -0.00405 -0.02791 103 3PY -0.03236 -0.03833 -0.00355 -0.00856 -0.00449 104 3PZ -0.01982 0.04202 -0.00565 0.01123 -0.00414 105 13 H 1S -0.41698 0.39680 -0.01787 0.09832 -0.43161 106 2S 0.84668 -0.94298 0.03691 -0.21693 -0.34250 107 3PX -0.01324 0.02284 -0.00331 0.01764 -0.01812 108 3PY -0.00380 -0.00709 -0.00605 0.00023 -0.00250 109 3PZ 0.03962 -0.05745 0.00319 -0.01188 0.00758 110 14 C 1S -0.00001 -0.03281 -0.01716 0.04951 0.05910 111 2S 0.00000 0.58767 0.30730 -0.88661 0.79373 112 2PX -0.30454 0.02624 0.00669 0.00715 0.16202 113 2PY -0.04121 0.00826 -0.02809 -0.00198 0.01574 114 2PZ -0.15073 -0.00073 -0.00085 0.02386 -0.02633 115 3S 0.00029 -0.99480 -0.52014 1.50074 -2.07282 116 3PX 0.49468 0.04263 0.05677 -0.29431 -0.35253 117 3PY 0.06694 -0.07309 0.12101 0.05855 -0.02520 118 3PZ 0.24469 -0.33476 -0.17287 0.39338 0.11404 119 4XX -0.08387 0.00370 -0.01497 -0.00132 0.03031 120 4YY 0.06375 -0.01908 0.01320 -0.00020 0.00479 121 4ZZ 0.02013 0.01897 0.00364 -0.00389 0.09607 122 4XY -0.07992 0.01018 0.02451 0.01669 0.02303 123 4XZ -0.00124 0.00920 -0.01166 0.01716 0.00674 124 4YZ -0.04215 0.01468 -0.00700 0.00444 0.02746 125 15 H 1S -0.41701 -0.20863 -0.11494 0.33260 0.26220 126 2S 0.84678 0.50837 0.26977 -0.77826 -0.12963 127 3PX 0.03616 0.02712 0.01928 -0.05169 -0.00708 128 3PY 0.02079 0.01117 0.00004 -0.01661 -0.01301 129 3PZ 0.00451 0.01401 0.00207 -0.00062 -0.04936 130 16 H 1S 0.29017 -0.22106 -0.12103 0.32229 0.18976 131 2S -0.58924 0.51641 0.27356 -0.77181 0.43981 132 3PX -0.00333 -0.01236 -0.00693 0.02978 -0.03680 133 3PY -0.03982 0.02339 0.00745 -0.02988 0.01265 134 3PZ 0.01036 -0.02520 -0.02093 0.02692 0.03923 135 17 H 1S 0.12700 -0.22161 -0.10458 0.32773 0.20249 136 2S -0.25793 0.51677 0.26276 -0.77563 0.33997 137 3PX -0.03282 0.00409 -0.00440 0.00617 -0.02159 138 3PY 0.01902 -0.03456 -0.01624 0.04933 -0.00457 139 3PZ -0.01488 -0.01214 0.00653 0.01506 0.02999 76 77 78 79 80 V V V V V Eigenvalues -- 1.09569 1.09570 1.22826 1.22826 1.22826 1 1 P 1S 0.00000 0.00000 -0.00001 0.00003 0.00000 2 2S -0.00001 0.00000 -0.00016 0.00038 0.00004 3 2PX -0.00595 0.00171 0.00000 0.00000 -0.00001 4 2PY 0.02987 -0.03541 0.00000 0.00000 0.00000 5 2PZ -0.03528 -0.03026 0.00000 -0.00001 -0.00001 6 3S -0.00003 0.00001 -0.00096 0.00224 0.00018 7 3PX 0.05316 -0.01527 -0.00006 -0.00008 0.00008 8 3PY -0.26687 0.31636 0.00007 -0.00008 -0.00001 9 3PZ 0.31526 0.27038 0.00003 0.00007 0.00010 10 4S 0.00018 -0.00006 0.00585 -0.01374 -0.00142 11 4PX 0.12768 -0.03635 0.00001 -0.00003 0.00000 12 4PY -0.64079 0.75964 -0.00001 0.00004 0.00001 13 4PZ 0.75691 0.64915 -0.00008 0.00004 0.00004 14 5XX -0.03934 0.15163 0.00004 -0.00020 0.00003 15 5YY 0.01382 -0.34439 0.00001 -0.00011 -0.00006 16 5ZZ 0.02551 0.19277 0.00011 -0.00008 -0.00001 17 5XY 0.12147 0.00081 0.00001 -0.00001 0.00004 18 5XZ -0.25453 -0.12316 -0.00002 -0.00004 -0.00001 19 5YZ 0.25482 -0.10823 -0.00003 0.00000 0.00003 20 2 C 1S -0.11015 0.00278 0.00007 -0.00015 -0.00004 21 2S -1.47931 0.03738 0.00079 -0.00170 -0.00064 22 2PX -0.03448 0.00642 -0.07540 0.02471 -0.02888 23 2PY 0.11805 -0.11872 -0.05650 -0.05036 0.01839 24 2PZ -0.13876 -0.10079 0.00394 -0.06135 0.03612 25 3S 3.86293 -0.09762 -0.00254 0.00560 0.00172 26 3PX 0.12882 -0.01473 0.25413 -0.08274 0.09749 27 3PY -0.30915 0.23709 0.19098 0.16912 -0.06209 28 3PZ 0.36138 0.19784 -0.01366 0.20793 -0.12183 29 4XX -0.07430 -0.02241 0.10135 -0.14785 0.10497 30 4YY -0.07638 -0.00432 -0.17636 -0.08855 0.01726 31 4ZZ -0.09377 0.03291 0.07511 0.23615 -0.12229 32 4XY 0.04823 0.02622 -0.18860 0.23698 -0.17337 33 4XZ -0.03812 0.04208 0.19946 0.17918 -0.06536 34 4YZ 0.03160 0.02244 0.28755 0.04346 0.03017 35 3 H 1S -0.42015 -0.02622 -0.00690 0.01469 -0.01022 36 2S -0.29723 0.29767 -0.06436 0.13763 -0.09213 37 3PX -0.00304 -0.03550 -0.02090 -0.13134 0.07251 38 3PY -0.00405 0.03776 -0.13227 0.06096 -0.06001 39 3PZ 0.01561 -0.01471 -0.00144 -0.06527 0.03770 40 4 H 1S -0.38940 -0.00307 0.01926 -0.00130 0.00407 41 2S -0.53916 0.11483 0.17304 -0.00800 0.03774 42 3PX 0.01696 -0.00248 -0.01795 0.02848 -0.01970 43 3PY -0.03356 0.01809 0.12758 -0.07476 0.06723 44 3PZ 0.03600 -0.00968 -0.14148 -0.07275 0.01424 45 5 H 1S -0.41013 0.06013 -0.01175 -0.01468 0.00585 46 2S -0.37582 -0.38183 -0.10885 -0.12921 0.05367 47 3PX 0.00879 0.03543 -0.02136 0.12250 -0.07577 48 3PY -0.01861 -0.01125 -0.04027 -0.02649 0.00747 49 3PZ 0.01423 0.06157 0.14611 0.08918 -0.02308 50 6 C 1S 0.04438 -0.10802 0.00004 -0.00013 -0.00003 51 2S 0.59607 -1.45084 0.00022 -0.00118 -0.00035 52 2PX -0.01955 0.00458 0.03831 0.06083 0.06297 53 2PY 0.11186 -0.14757 -0.01504 -0.01587 0.01922 54 2PZ -0.11416 -0.11047 0.04291 0.04214 -0.06845 55 3S -1.55655 3.78860 -0.00129 0.00446 0.00094 56 3PX 0.03701 -0.00450 -0.12928 -0.20519 -0.21246 57 3PY -0.27144 0.41345 0.04995 0.05506 -0.06482 58 3PZ 0.21055 0.25738 -0.14497 -0.14176 0.23102 59 4XX 0.01532 -0.04436 0.06735 0.10870 0.12037 60 4YY 0.03678 -0.14445 0.08877 0.08869 -0.13456 61 4ZZ 0.04639 -0.05092 -0.15604 -0.19762 0.01415 62 4XY -0.00544 -0.01244 -0.11049 -0.19657 -0.29455 63 4XZ 0.04398 0.01531 -0.15953 -0.18757 0.09167 64 4YZ 0.04321 -0.01801 -0.11395 -0.09513 0.27401 65 7 H 1S 0.12628 -0.41802 -0.00414 -0.00229 0.01887 66 2S 0.45818 -0.24452 -0.03881 -0.01683 0.17229 67 3PX -0.01097 -0.00685 0.07136 0.08916 -0.01860 68 3PY -0.06398 -0.00069 0.02868 0.00116 -0.18962 69 3PZ 0.00243 0.01422 0.03138 0.04417 0.01787 70 8 H 1S 0.20822 -0.38325 0.01203 0.01390 -0.00605 71 2S -0.18647 -0.51803 0.10855 0.12971 -0.05402 72 3PX 0.01535 0.00419 -0.01528 0.00054 0.11398 73 3PY 0.03538 0.04419 -0.09167 -0.10648 0.06087 74 3PZ 0.03928 0.02118 -0.07649 -0.10184 -0.02322 75 9 H 1S 0.15694 -0.39493 -0.00762 -0.01271 -0.01312 76 2S 0.21676 -0.42627 -0.07052 -0.11169 -0.11830 77 3PX 0.00253 0.00168 -0.02559 -0.04121 -0.04514 78 3PY -0.02120 0.03122 0.05108 0.09266 0.14415 79 3PZ -0.00169 0.01203 0.07931 0.09138 -0.04922 80 10 C 1S -0.00015 0.02780 0.00005 -0.00017 0.00000 81 2S -0.00204 0.37332 0.00048 -0.00192 0.00019 82 2PX -0.01983 -0.00180 -0.01223 -0.01730 -0.01896 83 2PY 0.09981 -0.12073 0.06027 0.04288 0.05394 84 2PZ -0.11801 -0.10174 -0.07087 0.05561 0.03113 85 3S 0.00532 -0.97491 -0.00185 0.00603 -0.00023 86 3PX 0.03913 0.03480 0.04193 0.05726 0.06370 87 3PY -0.19781 0.24885 -0.20318 -0.14510 -0.18209 88 3PZ 0.23402 0.20429 0.23920 -0.18771 -0.10511 89 4XX -0.01069 0.05737 -0.08513 -0.12662 -0.13513 90 4YY 0.02231 0.03359 0.15900 -0.05425 -0.00701 91 4ZZ -0.01196 -0.02926 -0.07377 0.18060 0.14213 92 4XY 0.02578 -0.03040 0.21660 0.18937 0.22556 93 4XZ -0.01851 -0.02207 -0.20281 0.19009 0.11697 94 4YZ -0.05014 -0.00094 -0.27245 0.07087 -0.00762 95 11 H 1S -0.02115 0.14862 0.00787 0.01182 0.01305 96 2S 0.16148 -0.25987 0.06991 0.11215 0.11847 97 3PX 0.02963 -0.05929 0.07581 0.12343 0.13000 98 3PY -0.00589 0.01203 0.02810 -0.02432 -0.01472 99 3PZ 0.00283 0.00660 -0.10867 0.04453 0.01249 100 12 H 1S 0.05074 0.09696 -0.01892 0.00033 -0.00412 101 2S -0.40407 0.14629 -0.17324 0.00821 -0.03787 102 3PX -0.05868 0.01225 -0.15413 -0.01654 -0.05462 103 3PY -0.04272 0.00952 -0.11013 0.06444 0.02822 104 3PZ 0.01759 0.00291 0.02448 0.06689 0.06536 105 13 H 1S -0.03129 0.06227 0.01149 -0.01373 -0.00883 106 2S 0.24088 0.41925 0.10284 -0.11990 -0.08015 107 3PX 0.03643 0.05278 0.06855 -0.12094 -0.09042 108 3PY 0.01136 0.02496 0.13016 -0.00596 0.02953 109 3PZ 0.02351 0.02887 0.02767 -0.06709 -0.05294 110 14 C 1S 0.06592 0.07744 0.00008 -0.00012 -0.00001 111 2S 0.88536 1.04013 0.00097 -0.00105 0.00000 112 2PX -0.01140 0.01558 0.04949 -0.06793 -0.01528 113 2PY 0.09834 -0.12023 0.01105 0.02353 -0.09167 114 2PZ -0.13456 -0.12073 0.02382 -0.03654 0.00106 115 3S -2.31199 -2.71601 -0.00285 0.00412 0.00017 116 3PX -0.01236 -0.07181 -0.16721 0.22993 0.05163 117 3PY -0.18844 0.24610 -0.03721 -0.07952 0.30929 118 3PZ 0.33561 0.32015 -0.08007 0.12186 -0.00376 119 4XX 0.06323 0.03410 -0.08328 0.16491 -0.08982 120 4YY 0.01956 0.05900 -0.07182 0.05394 0.12404 121 4ZZ 0.06351 0.07876 0.15521 -0.21906 -0.03423 122 4XY -0.04870 0.01673 0.08216 -0.23018 0.24267 123 4XZ -0.02886 -0.05545 0.16225 -0.18186 -0.14347 124 4YZ 0.01691 -0.02115 0.09861 -0.01873 -0.29666 125 15 H 1S 0.23325 0.26087 -0.01109 0.01289 0.00884 126 2S 0.32144 0.48061 -0.10290 0.12039 0.08055 127 3PX -0.00858 -0.01264 0.01423 -0.02953 0.01928 128 3PY 0.00026 0.01211 -0.03352 0.08507 -0.08187 129 3PZ 0.03003 0.05202 -0.10785 0.11481 0.11005 130 16 H 1S 0.28436 0.27255 0.00737 -0.01543 0.01011 131 2S -0.08105 0.38874 0.06436 -0.13704 0.09196 132 3PX 0.03413 -0.01904 -0.01205 0.07534 -0.12861 133 3PY -0.02229 0.01026 0.06640 -0.07943 -0.04478 134 3PZ -0.02113 0.03184 0.06154 -0.11199 0.04469 135 17 H 1S 0.21239 0.32410 0.00448 0.00160 -0.01898 136 2S 0.48506 -0.01686 0.03852 0.01786 -0.17226 137 3PX -0.02694 0.01917 0.03726 -0.10000 0.09717 138 3PY -0.01352 0.02374 -0.02407 0.01308 0.05356 139 3PZ 0.05251 -0.02566 0.06548 -0.03194 -0.15386 81 82 83 84 85 V V V V V Eigenvalues -- 1.23841 1.30725 1.30725 1.50577 1.50578 1 1 P 1S -0.02389 0.00000 0.00000 0.00000 0.00000 2 2S -0.28864 -0.00001 -0.00002 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00697 -0.00053 4 2PY 0.00000 0.00000 0.00000 -0.01921 0.00788 5 2PZ 0.00000 0.00000 0.00000 -0.00762 -0.02033 6 3S -1.72905 -0.00008 -0.00009 0.00001 0.00003 7 3PX 0.00001 -0.00003 -0.00002 -0.01259 0.00096 8 3PY 0.00001 0.00000 -0.00003 0.03478 -0.01425 9 3PZ 0.00000 0.00000 -0.00004 0.01380 0.03680 10 4S 10.54539 0.00050 0.00055 -0.00013 -0.00019 11 4PX -0.00018 0.00008 0.00002 -0.72080 0.05435 12 4PY -0.00007 0.00001 0.00010 1.98800 -0.81520 13 4PZ 0.00004 -0.00006 0.00009 0.78885 2.10394 14 5XX 0.10130 -0.08273 -0.15089 -0.00912 0.00150 15 5YY 0.10128 -0.13164 0.07767 0.03581 0.01131 16 5ZZ 0.10125 0.21437 0.07323 -0.02669 -0.01282 17 5XY -0.00003 0.09436 0.29710 0.01024 -0.01172 18 5XZ 0.00000 0.24354 -0.02433 0.00536 0.03407 19 5YZ -0.00001 0.18015 -0.18917 0.02324 -0.02375 20 2 C 1S 0.10791 0.00001 0.00001 0.01748 -0.03458 21 2S 1.09684 0.00007 0.00011 0.19529 -0.38633 22 2PX 0.08469 0.00197 -0.00865 0.01501 -0.05925 23 2PY -0.10490 0.00808 -0.00132 0.00544 0.05727 24 2PZ 0.12080 0.00564 0.00494 0.06080 -0.04058 25 3S -3.81154 -0.00024 -0.00031 -0.69780 1.38039 26 3PX -0.80232 0.02664 -0.11335 -0.07363 0.52107 27 3PY 0.99424 0.10611 -0.01642 -0.20981 -0.44099 28 3PZ -1.14556 0.07327 0.06493 -0.60352 0.18848 29 4XX 0.05498 -0.07856 -0.12142 0.12346 0.12329 30 4YY 0.05925 -0.10127 0.06781 0.19278 0.00265 31 4ZZ 0.06329 0.17984 0.05363 -0.29469 -0.16858 32 4XY -0.01038 0.07911 0.25871 -0.22386 -0.17384 33 4XZ 0.01250 0.21103 -0.01414 -0.19497 -0.04167 34 4YZ -0.01549 0.15821 -0.16244 -0.09464 0.08612 35 3 H 1S 0.31429 0.04337 0.07474 -0.03958 -0.17998 36 2S -0.22701 0.00292 0.00554 -0.02088 0.19718 37 3PX 0.01653 -0.11231 -0.06634 0.13056 0.06555 38 3PY -0.01587 -0.01231 0.13900 -0.02933 -0.06564 39 3PZ 0.00824 -0.05959 -0.05334 0.04803 0.02219 40 4 H 1S 0.31423 0.04306 -0.07487 0.03802 -0.06846 41 2S -0.22734 0.00334 -0.00531 -0.06832 0.12993 42 3PX 0.00247 0.00610 0.04331 -0.02722 -0.01514 43 3PY -0.01809 0.00459 -0.14235 0.05306 0.07378 44 3PZ 0.01662 -0.12738 0.06681 0.09436 0.00479 45 5 H 1S 0.31424 -0.08636 0.00022 0.16643 -0.07777 46 2S -0.22733 -0.00628 -0.00023 -0.14485 0.13599 47 3PX 0.01276 0.09033 0.09080 -0.11068 -0.07142 48 3PY -0.00538 -0.05568 0.01325 0.01345 -0.00143 49 3PZ 0.02040 0.14306 -0.05231 -0.10585 -0.00474 50 6 C 1S 0.10791 0.00000 0.00001 -0.03827 0.00253 51 2S 1.09682 0.00004 0.00019 -0.42762 0.02822 52 2PX 0.00663 0.00517 0.00861 -0.02089 0.00150 53 2PY 0.17244 -0.00277 0.00133 -0.09316 -0.00875 54 2PZ 0.05468 0.00817 -0.00501 -0.02607 0.04865 55 3S -3.81148 -0.00015 -0.00039 1.52789 -0.10095 56 3PX -0.06241 0.06707 0.11317 0.24384 -0.01787 57 3PY -1.63463 -0.03662 0.01627 0.66386 0.14374 58 3PZ -0.51821 0.10720 -0.06532 0.16691 -0.60269 59 4XX 0.04789 -0.07530 -0.13750 -0.04555 -0.00167 60 4YY 0.07899 -0.10887 0.06565 -0.03521 0.22119 61 4ZZ 0.05065 0.18418 0.07186 0.03357 -0.21638 62 4XY 0.00109 0.07472 0.25028 0.15275 0.04998 63 4XZ 0.00027 0.21600 -0.02722 0.03640 -0.19580 64 4YZ 0.01141 0.14762 -0.16134 -0.06392 -0.35507 65 7 H 1S 0.31425 0.04306 -0.07485 -0.15112 -0.10576 66 2S -0.22720 0.00317 -0.00537 0.18935 0.05702 67 3PX 0.00562 -0.09579 -0.01788 -0.01783 0.09434 68 3PY 0.02385 -0.07093 0.16114 0.04569 0.13273 69 3PZ -0.00112 -0.04542 -0.01812 -0.02166 0.00916 70 8 H 1S 0.31426 -0.08637 0.00027 -0.13660 0.12375 71 2S -0.22714 -0.00627 -0.00008 0.18057 -0.08096 72 3PX 0.00571 0.03304 -0.09092 -0.02900 -0.09292 73 3PY 0.01879 0.14718 -0.01339 0.01014 -0.11586 74 3PZ 0.01454 0.09472 0.05207 0.03562 -0.07081 75 9 H 1S 0.31422 0.04335 0.07476 -0.07334 0.00585 76 2S -0.22734 0.00305 0.00550 0.14261 -0.00996 77 3PX -0.00881 0.02257 0.04116 0.02634 0.00012 78 3PY 0.02199 -0.05440 -0.15760 -0.05508 -0.03452 79 3PZ 0.00710 -0.11340 0.00514 -0.00965 0.11695 80 10 C 1S 0.10791 0.00000 0.00000 -0.00094 -0.00022 81 2S 1.09695 -0.00004 -0.00003 -0.01040 -0.00247 82 2PX -0.17279 0.00146 0.00266 -0.01239 0.00197 83 2PY -0.05209 -0.00200 -0.00942 0.04428 -0.01751 84 2PZ -0.01455 -0.00973 0.00233 0.01745 0.04585 85 3S -3.81170 -0.00004 -0.00004 0.03733 0.00889 86 3PX 1.63746 0.01860 0.03481 0.16821 -0.02197 87 3PY 0.49390 -0.02545 -0.12348 -0.55446 0.22165 88 3PZ 0.13872 -0.12781 0.02960 -0.21906 -0.57798 89 4XX 0.07892 -0.06958 -0.12675 -0.23385 0.02110 90 4YY 0.05040 -0.12098 0.05980 0.07256 -0.16048 91 4ZZ 0.04823 0.19058 0.06696 0.16011 0.13909 92 4XY 0.01107 0.08201 0.25044 0.38845 -0.13330 93 4XZ 0.00347 0.19984 -0.01675 0.15258 0.34243 94 4YZ 0.00118 0.15629 -0.17102 -0.01670 0.25735 95 11 H 1S 0.31430 0.04334 0.07472 0.12955 -0.00917 96 2S -0.22703 0.00302 0.00542 -0.07546 0.00604 97 3PX -0.02431 0.09024 0.15355 0.17242 -0.00976 98 3PY 0.00214 -0.02728 0.01659 -0.03342 -0.03488 99 3PZ 0.00109 0.08622 -0.05196 -0.00430 0.11696 100 12 H 1S 0.31430 0.04300 -0.07492 -0.06182 0.11834 101 2S -0.22706 0.00320 -0.00540 0.03962 -0.07051 102 3PX -0.01999 0.05341 -0.14670 -0.08751 0.10689 103 3PY -0.01323 0.10157 -0.04194 0.02325 0.12794 104 3PZ 0.00475 0.05562 0.05773 0.09937 0.00001 105 13 H 1S 0.31426 -0.08637 0.00016 -0.07651 -0.11125 106 2S -0.22741 -0.00631 -0.00013 0.04835 0.06745 107 3PX -0.02044 -0.15479 -0.02764 -0.10222 -0.09542 108 3PY -0.00843 -0.05897 0.09919 0.06178 -0.11399 109 3PZ -0.01125 -0.06543 -0.02358 -0.07462 -0.06269 110 14 C 1S 0.10791 0.00000 0.00000 0.02173 0.03227 111 2S 1.09682 0.00014 -0.00003 0.24268 0.36049 112 2PX 0.08147 -0.00857 -0.00260 0.02093 0.05559 113 2PY -0.01545 -0.00331 0.00945 0.03631 -0.02805 114 2PZ -0.16091 -0.00409 -0.00221 -0.05504 -0.06149 115 3S -3.81148 -0.00027 -0.00005 -0.86722 -1.28808 116 3PX -0.77289 -0.11238 -0.03468 -0.12691 -0.49724 117 3PY 0.14644 -0.04402 0.12354 -0.48400 0.31503 118 3PZ 1.52504 -0.05265 -0.02937 0.42392 0.37375 119 4XX 0.05494 -0.06014 -0.13177 0.11067 -0.13498 120 4YY 0.04808 -0.12000 0.07313 -0.05069 -0.00687 121 4ZZ 0.07450 0.18014 0.05864 -0.03317 0.18165 122 4XY -0.00186 0.08688 0.25860 -0.26560 0.19848 123 4XZ -0.01626 0.20732 -0.02485 0.03311 0.06578 124 4YZ 0.00290 0.15551 -0.15290 0.29145 -0.10772 125 15 H 1S 0.31427 -0.08636 0.00017 0.04667 0.06527 126 2S -0.22704 -0.00625 -0.00011 -0.08394 -0.12229 127 3PX 0.00198 0.03137 0.02782 -0.02655 0.01827 128 3PY -0.00503 -0.03254 -0.09903 0.08895 -0.07433 129 3PZ -0.02372 -0.17230 0.02394 -0.05016 -0.03070 130 16 H 1S 0.31421 0.04340 0.07469 -0.01663 0.18326 131 2S -0.22741 0.00307 0.00544 -0.04594 -0.19319 132 3PX 0.01656 -0.00047 -0.12851 0.12028 -0.08053 133 3PY -0.00825 0.09387 0.00194 0.00940 0.03817 134 3PZ -0.01650 0.08673 0.10013 -0.05110 0.06326 135 17 H 1S 0.31425 0.04305 -0.07489 0.17488 0.05586 136 2S -0.22727 0.00320 -0.00544 -0.16107 -0.11661 137 3PX 0.01194 0.03630 0.12135 -0.09875 0.08381 138 3PY 0.00750 -0.03509 0.02316 -0.04964 0.01132 139 3PZ -0.02014 0.11715 -0.10654 0.09483 -0.01806 86 87 88 89 90 V V V V V Eigenvalues -- 1.50582 1.75109 1.85229 1.85229 1.85229 1 1 P 1S 0.00000 0.05076 -0.00001 0.00000 0.00000 2 2S 0.00004 -0.22562 0.00014 0.00004 0.00003 3 2PX -0.02066 0.00000 0.00002 0.00000 0.00000 4 2PY -0.00668 0.00000 -0.00002 0.00000 -0.00002 5 2PZ -0.00205 0.00000 0.00003 0.00001 0.00001 6 3S 0.00025 1.30546 0.00000 0.00000 0.00000 7 3PX 0.03740 0.00000 -0.00010 0.00000 0.00000 8 3PY 0.01207 -0.00001 0.00010 0.00000 0.00009 9 3PZ 0.00370 0.00001 -0.00014 -0.00006 -0.00005 10 4S -0.00129 2.52416 -0.00313 -0.00092 -0.00077 11 4PX 2.13848 -0.00008 -0.00045 -0.00002 0.00000 12 4PY 0.69096 -0.00005 0.00041 0.00001 0.00036 13 4PZ 0.21251 -0.00001 -0.00059 -0.00024 -0.00020 14 5XX -0.03949 -0.36634 0.00009 0.00002 0.00004 15 5YY 0.01791 -0.36636 0.00011 0.00004 0.00001 16 5ZZ 0.02154 -0.36638 0.00011 0.00002 0.00003 17 5XY -0.02145 0.00000 -0.00003 0.00000 -0.00001 18 5XZ -0.00579 0.00000 0.00004 0.00001 0.00002 19 5YZ -0.00145 0.00000 -0.00004 0.00000 -0.00002 20 2 C 1S -0.01348 0.00824 -0.00002 -0.00001 0.00000 21 2S -0.15056 0.24999 -0.00016 -0.00006 -0.00002 22 2PX 0.02302 0.03780 0.00300 0.01052 -0.01633 23 2PY 0.04415 -0.04685 -0.00451 0.01742 0.00219 24 2PZ -0.02913 0.05400 -0.00614 0.00772 0.01330 25 3S 0.53803 -0.72635 0.00038 0.00017 0.00001 26 3PX -0.37803 -0.36169 -0.01088 -0.03845 0.05944 27 3PY -0.44829 0.44833 0.01650 -0.06354 -0.00808 28 3PZ 0.24045 -0.51672 0.02241 -0.02802 -0.04859 29 4XX -0.18782 0.03873 -0.00181 0.04791 -0.02668 30 4YY 0.19168 -0.03589 0.01762 -0.05071 -0.01949 31 4ZZ -0.02048 -0.10614 -0.01582 0.00280 0.04615 32 4XY 0.20970 0.19916 0.00329 0.01314 -0.01872 33 4XZ -0.20829 -0.22956 0.01137 -0.00250 -0.03298 34 4YZ -0.26689 0.28454 0.00467 -0.01914 -0.00116 35 3 H 1S 0.01783 -0.06274 0.01537 -0.00758 -0.04188 36 2S 0.02437 -0.08614 0.00784 -0.00396 -0.02096 37 3PX 0.00459 0.04542 -0.27519 -0.05564 -0.11429 38 3PY 0.12856 -0.06672 -0.35786 -0.06373 -0.10949 39 3PZ 0.00340 0.09754 -0.11782 -0.01624 -0.01494 40 4 H 1S -0.16779 -0.06274 -0.00235 -0.03405 0.02972 41 2S 0.13553 -0.08615 -0.00111 -0.01692 0.01509 42 3PX 0.00072 0.07528 -0.11527 -0.00742 -0.06028 43 3PY -0.12355 -0.06207 0.29171 0.08410 0.09276 44 3PZ 0.11159 0.08067 0.33381 0.07810 0.12260 45 5 H 1S 0.02284 -0.06276 -0.01328 0.04157 0.01207 46 2S 0.02058 -0.08615 -0.00644 0.02095 0.00593 47 3PX 0.04107 0.05459 0.40061 0.09873 0.11988 48 3PY 0.02366 -0.08849 0.05069 0.03814 0.02427 49 3PZ -0.12193 0.07225 -0.23644 -0.03608 -0.06276 50 6 C 1S -0.01455 0.00824 -0.00002 -0.00001 -0.00001 51 2S -0.16247 0.24999 -0.00031 -0.00007 -0.00014 52 2PX 0.04455 0.00292 -0.01499 -0.01625 -0.00265 53 2PY -0.03676 0.07704 -0.00446 0.00483 0.00167 54 2PZ -0.01178 0.02442 0.01563 -0.01335 -0.00501 55 3S 0.58068 -0.72635 0.00105 0.00022 0.00046 56 3PX -0.56932 -0.02800 0.05488 0.05926 0.00968 57 3PY 0.26995 -0.73721 0.01661 -0.01756 -0.00592 58 3PZ 0.08725 -0.23369 -0.05662 0.04878 0.01843 59 4XX 0.12518 0.17705 -0.03327 -0.03380 -0.00537 60 4YY -0.00816 -0.40019 -0.00895 0.01608 0.00516 61 4ZZ -0.13498 0.11984 0.04228 0.01773 0.00024 62 4XY -0.39987 -0.02540 -0.01027 -0.03316 -0.00750 63 4XZ -0.13193 -0.00806 -0.04098 0.02496 0.01063 64 4YZ 0.05337 -0.21157 0.01182 -0.02939 -0.00871 65 7 H 1S 0.01554 -0.06276 -0.04368 0.00893 0.00680 66 2S 0.02802 -0.08617 -0.02194 0.00447 0.00335 67 3PX 0.06529 -0.00524 -0.06087 0.09638 -0.41911 68 3PY -0.09503 0.11418 0.00134 -0.01748 0.08761 69 3PZ 0.05577 0.05447 0.00313 0.04355 -0.22612 70 8 H 1S 0.01722 -0.06275 0.01256 -0.04176 -0.01208 71 2S 0.02716 -0.08616 0.00677 -0.02086 -0.00595 72 3PX 0.06224 -0.00566 0.03233 -0.12551 0.40906 73 3PY -0.04671 0.12464 0.00120 -0.00732 0.06206 74 3PZ -0.10263 0.02149 -0.00832 0.03818 -0.24512 75 9 H 1S -0.16994 -0.06274 0.03103 0.03277 0.00530 76 2S 0.13958 -0.08613 0.01550 0.01647 0.00267 77 3PX -0.07311 0.02449 -0.02221 -0.02553 0.00110 78 3PY 0.14033 0.11848 -0.01733 0.04111 -0.14404 79 3PZ 0.04624 0.03730 0.05731 -0.12666 0.45421 80 10 C 1S 0.04100 0.00824 -0.00002 -0.00001 0.00000 81 2S 0.45811 0.24999 -0.00036 -0.00007 -0.00004 82 2PX -0.09987 -0.07717 0.00450 0.00493 0.00059 83 2PY -0.02913 -0.02329 -0.01143 -0.01761 0.00326 84 2PZ -0.00781 -0.00656 -0.01151 0.00476 -0.01838 85 3S -1.63684 -0.72630 0.00118 0.00025 0.00015 86 3PX 0.71115 0.73842 -0.01687 -0.01810 -0.00219 87 3PY 0.20199 0.22281 0.04133 0.06417 -0.01204 88 3PZ 0.05198 0.06277 0.04214 -0.01728 0.06709 89 4XX 0.04435 -0.40212 -0.00843 -0.00987 -0.00078 90 4YY 0.00347 0.12511 0.03985 0.02677 0.02199 91 4ZZ 0.00274 0.17370 -0.03134 -0.01689 -0.02121 92 4XY 0.02610 -0.20207 0.00387 0.01627 -0.01111 93 4XZ 0.01040 -0.05692 0.01833 -0.01793 0.03916 94 4YZ 0.00255 -0.01717 0.01240 0.03914 -0.02279 95 11 H 1S 0.13190 -0.06275 -0.03057 -0.03274 -0.00513 96 2S -0.18481 -0.08616 -0.01538 -0.01639 -0.00266 97 3PX 0.00472 -0.11333 0.00334 0.00994 0.00374 98 3PY -0.00207 -0.05416 0.07960 -0.10325 -0.08160 99 3PZ 0.00018 -0.01595 -0.32193 0.24946 0.24524 100 12 H 1S 0.12824 -0.06275 0.00187 0.03372 -0.03014 101 2S -0.18263 -0.08614 0.00136 0.01709 -0.01494 102 3PX -0.00119 -0.12245 -0.07896 0.07215 0.06779 103 3PY 0.00232 -0.02170 0.19781 -0.18847 -0.16263 104 3PZ 0.00136 -0.02374 0.22895 -0.17883 -0.21972 105 13 H 1S 0.12667 -0.06275 0.02862 -0.00101 0.03523 106 2S -0.18170 -0.08613 0.01435 -0.00057 0.01768 107 3PX -0.00260 -0.12212 0.09064 -0.06554 -0.06961 108 3PY 0.00118 -0.03213 -0.31545 0.23260 0.25540 109 3PZ -0.00068 0.00925 0.05394 -0.05481 -0.08741 110 14 C 1S -0.01302 0.00824 -0.00002 -0.00001 -0.00001 111 2S -0.14548 0.24999 -0.00033 -0.00014 -0.00008 112 2PX 0.02460 0.03645 0.00740 0.00074 0.01836 113 2PY 0.01919 -0.00690 0.02052 -0.00463 -0.00707 114 2PZ 0.04791 -0.07186 0.00186 0.00085 0.01001 115 3S 0.51974 -0.72634 0.00111 0.00046 0.00030 116 3PX -0.39224 -0.34873 -0.02655 -0.00257 -0.06686 117 3PY -0.22649 0.06604 -0.07507 0.01687 0.02565 118 3PZ -0.44196 0.68766 -0.00711 -0.00324 -0.03663 119 4XX -0.17997 0.04853 0.04325 -0.00424 0.03310 120 4YY -0.09662 0.17325 -0.04837 0.00806 -0.00792 121 4ZZ 0.26055 -0.32509 0.00519 -0.00378 -0.02516 122 4XY 0.05672 0.02829 0.00253 0.00379 0.03722 123 4XZ 0.30111 0.29455 0.01191 -0.00422 -0.01662 124 4YZ 0.20395 -0.05581 -0.02957 0.00922 0.03220 125 15 H 1S -0.16687 -0.06274 -0.02824 0.00123 -0.03520 126 2S 0.13381 -0.08617 -0.01421 0.00059 -0.01761 127 3PX -0.00205 0.07338 -0.00929 -0.12846 0.03983 128 3PY -0.03738 -0.00397 0.10301 0.45358 -0.05438 129 3PZ -0.16292 -0.10309 -0.01460 -0.10872 0.02543 130 16 H 1S 0.02014 -0.06276 -0.01588 0.00772 0.04167 131 2S 0.02138 -0.08615 -0.00756 0.00391 0.02106 132 3PX 0.00454 0.04326 -0.05281 -0.29318 0.05839 133 3PY 0.10748 0.00221 -0.04904 -0.37547 0.02821 134 3PZ 0.07202 -0.11898 -0.02190 -0.11259 0.02700 135 17 H 1S 0.02388 -0.06275 0.04404 -0.00896 -0.00647 136 2S 0.01916 -0.08612 0.02210 -0.00443 -0.00334 137 3PX 0.04450 0.05238 0.08668 0.42407 -0.03655 138 3PY -0.05075 -0.03025 0.01533 -0.09370 0.00261 139 3PZ 0.11236 -0.11122 0.04254 0.22412 -0.01881 91 92 93 94 95 V V V V V Eigenvalues -- 1.85327 1.87425 1.87426 1.87999 1.88000 1 1 P 1S 0.00001 0.00000 0.00000 0.00000 0.00000 2 2S -0.00012 0.00000 -0.00001 -0.00001 0.00000 3 2PX -0.00001 0.00001 -0.00002 -0.05015 0.01855 4 2PY 0.00001 -0.00002 0.00003 -0.01983 -0.04976 5 2PZ -0.00002 0.00000 0.00003 -0.00525 0.01070 6 3S 0.00003 0.00002 0.00001 -0.00002 0.00001 7 3PX 0.00003 -0.00007 0.00011 0.24996 -0.09247 8 3PY -0.00006 0.00013 -0.00017 0.09881 0.24803 9 3PZ 0.00008 0.00000 -0.00015 0.02614 -0.05335 10 4S 0.00263 -0.00002 0.00012 0.00022 0.00000 11 4PX 0.00026 -0.00018 0.00043 0.89654 -0.33180 12 4PY -0.00035 0.00030 -0.00059 0.35460 0.88965 13 4PZ 0.00052 -0.00006 -0.00048 0.09393 -0.19143 14 5XX -0.00009 0.00676 -0.00929 0.12529 0.01907 15 5YY -0.00009 -0.00845 -0.00566 -0.06215 -0.07325 16 5ZZ -0.00009 0.00168 0.01492 -0.06316 0.05418 17 5XY 0.00002 -0.01530 0.01413 0.06429 -0.05070 18 5XZ -0.00003 0.00837 0.01405 0.01912 0.04053 19 5YZ 0.00003 0.01647 0.00557 -0.00138 -0.10104 20 2 C 1S 0.00001 0.00000 0.00000 -0.00343 0.00990 21 2S 0.00029 0.00002 -0.00001 -0.02346 0.06780 22 2PX 0.00000 -0.04044 0.00842 0.07747 0.00186 23 2PY -0.00003 -0.02115 -0.03171 0.05043 0.04553 24 2PZ 0.00005 0.00995 -0.03340 -0.00791 0.03081 25 3S -0.00068 -0.00015 0.00008 0.15054 -0.43503 26 3PX 0.00000 0.20118 -0.04213 -0.40094 -0.21904 27 3PY 0.00015 0.10556 0.15768 -0.39695 -0.02039 28 3PZ -0.00023 -0.04949 0.16640 0.15098 -0.48491 29 4XX -0.00007 -0.25352 -0.08396 0.26338 0.14325 30 4YY -0.00003 0.09516 0.26068 -0.11271 -0.17582 31 4ZZ 0.00006 0.15834 -0.17672 -0.13961 0.00064 32 4XY -0.00005 -0.11303 0.02099 0.12908 0.09572 33 4XZ -0.00004 -0.10995 0.13133 0.10314 -0.21724 34 4YZ -0.00001 0.06096 0.07677 -0.19338 0.07144 35 3 H 1S -0.00002 -0.15342 0.21980 0.16556 -0.16987 36 2S 0.00002 0.03785 -0.05450 0.01067 -0.05337 37 3PX 0.17569 -0.18090 0.09055 0.15556 0.02007 38 3PY 0.22052 -0.03167 -0.16637 0.08590 0.05402 39 3PZ 0.06832 0.01243 -0.08323 -0.02699 0.11281 40 4 H 1S 0.00012 0.26668 0.02300 -0.32724 -0.11907 41 2S 0.00005 -0.06615 -0.00553 0.04685 -0.05713 42 3PX 0.07387 -0.12695 0.02982 0.12437 0.05019 43 3PY -0.18424 -0.15278 -0.11490 0.17369 0.04791 44 3PZ -0.21154 0.10748 -0.10768 -0.09094 0.10315 45 5 H 1S 0.00008 -0.11334 -0.24277 0.20753 0.15647 46 2S 0.00001 0.02824 0.06006 0.00746 -0.07736 47 3PX -0.24967 -0.16165 -0.02188 0.15271 0.06898 48 3PY -0.03627 -0.06216 -0.08615 0.10584 0.01989 49 3PZ 0.14330 -0.00507 -0.19687 0.00617 0.15624 50 6 C 1S 0.00002 0.00000 0.00001 -0.00494 -0.00965 51 2S 0.00028 -0.00008 0.00010 -0.03375 -0.06607 52 2PX 0.00002 0.02630 -0.03849 0.08820 -0.03583 53 2PY 0.00003 0.01075 0.00931 -0.00016 0.01945 54 2PZ 0.00009 -0.03711 -0.02473 -0.00186 -0.04115 55 3S -0.00091 0.00024 -0.00045 0.21702 0.42380 56 3PX -0.00018 -0.13079 0.19158 -0.53040 0.23433 57 3PY -0.00043 -0.05339 -0.04667 0.21243 0.29381 58 3PZ -0.00063 0.18476 0.12290 0.07843 0.38187 59 4XX 0.00015 0.13692 -0.18821 0.23302 -0.21135 60 4YY -0.00023 0.05558 0.07362 0.07276 0.24310 61 4ZZ 0.00003 -0.19247 0.11455 -0.28987 -0.00065 62 4XY 0.00013 0.02300 -0.16885 0.09735 -0.07370 63 4XZ -0.00029 0.22018 0.10198 0.02677 0.15081 64 4YZ 0.00009 -0.07726 -0.13865 0.14524 0.02565 65 7 H 1S -0.00019 0.26682 0.02302 0.18790 0.12297 66 2S -0.00009 -0.06611 -0.00565 0.01904 0.05513 67 3PX -0.25365 0.11437 -0.12938 0.17281 -0.06115 68 3PY 0.05194 0.14335 0.04096 -0.00310 -0.02753 69 3PZ -0.13338 -0.13189 -0.08469 -0.02431 -0.10918 70 8 H 1S 0.00036 -0.11375 -0.24245 0.18276 -0.16860 71 2S -0.00011 0.02822 0.06001 0.01945 0.07658 72 3PX 0.25072 0.07884 -0.15462 0.17271 -0.08046 73 3PY 0.03621 0.00077 -0.04480 -0.01552 -0.08691 74 3PZ -0.14393 -0.15442 -0.14359 0.01108 -0.13144 75 9 H 1S -0.00009 -0.15302 0.21932 -0.30450 0.17468 76 2S -0.00006 0.03792 -0.05451 0.05536 0.05129 77 3PX 0.00314 0.11214 -0.16363 0.19273 -0.08882 78 3PY -0.08817 -0.01925 0.11197 -0.11253 -0.01958 79 3PZ 0.27787 -0.14463 -0.05839 -0.03950 -0.09309 80 10 C 1S 0.00002 0.00000 0.00000 0.01197 -0.00094 81 2S 0.00028 0.00001 -0.00004 0.08204 -0.00638 82 2PX -0.00005 0.00838 -0.01115 0.00322 -0.02638 83 2PY -0.00005 -0.03587 0.02668 0.00938 0.09098 84 2PZ 0.00001 0.02871 0.03660 0.00206 -0.01850 85 3S -0.00091 0.00004 -0.00005 -0.52609 0.04128 86 3PX 0.00052 -0.04172 0.05560 0.49306 0.12059 87 3PY 0.00044 0.17839 -0.13270 0.09750 -0.56741 88 3PZ -0.00016 -0.14294 -0.18204 0.03108 0.10958 89 4XX -0.00015 -0.03929 0.04900 -0.24793 0.04798 90 4YY 0.00007 0.05714 -0.25173 0.06832 -0.17997 91 4ZZ 0.00003 -0.01785 0.20274 0.14100 0.13501 92 4XY -0.00001 0.09539 -0.00850 -0.13085 -0.01829 93 4XZ -0.00012 -0.17428 -0.14285 -0.03459 0.10306 94 4YZ 0.00021 0.22636 -0.04769 -0.03116 -0.30152 95 11 H 1S -0.00011 -0.15304 0.21932 -0.02326 0.31951 96 2S -0.00008 0.03791 -0.05447 -0.07789 -0.01724 97 3PX -0.00296 0.09119 -0.12786 -0.10323 -0.11741 98 3PY 0.08789 -0.12801 0.09921 -0.01915 0.18340 99 3PZ -0.27737 0.09564 0.12845 -0.00673 -0.02825 100 12 H 1S 0.00028 0.26665 0.02279 -0.07117 -0.29905 101 2S -0.00016 -0.06610 -0.00563 -0.07441 0.02832 102 3PX -0.07396 -0.06089 -0.04580 -0.09568 0.01777 103 3PY 0.18493 -0.18205 0.08601 -0.00651 0.21364 104 3PZ 0.21228 0.11888 0.12668 -0.01080 -0.05127 105 13 H 1S -0.00008 -0.11360 -0.24215 -0.06569 -0.00784 106 2S -0.00004 0.02822 0.06001 -0.07486 0.00686 107 3PX 0.07685 0.06702 0.04384 -0.09654 -0.03792 108 3PY -0.27318 -0.10640 0.12503 -0.01185 0.17073 109 3PZ 0.06534 0.11918 0.17006 0.00328 -0.03227 110 14 C 1S 0.00002 0.00000 -0.00001 -0.00360 0.00069 111 2S 0.00028 0.00007 0.00000 -0.02472 0.00466 112 2PX 0.00009 0.00572 0.04135 0.07730 -0.03084 113 2PY -0.00003 0.04637 -0.00445 0.03779 0.08840 114 2PZ -0.00002 -0.00157 0.02138 0.03357 -0.02374 115 3S -0.00096 -0.00013 0.00026 0.15825 -0.03008 116 3PX -0.00064 -0.02849 -0.20560 -0.39898 0.17423 117 3PY 0.00026 -0.23082 0.02222 -0.24438 -0.53704 118 3PZ 0.00041 0.00780 -0.10676 -0.34844 0.17228 119 4XX 0.00012 0.16911 0.20546 0.26057 0.09769 120 4YY 0.00006 -0.22421 -0.09303 -0.28071 -0.18503 121 4ZZ -0.00024 0.05508 -0.11242 0.03177 0.08514 122 4XY 0.00023 -0.03461 0.18249 0.16633 -0.20946 123 4XZ 0.00004 0.07929 -0.06375 -0.01710 0.12831 124 4YZ 0.00015 -0.17936 0.12072 0.07388 -0.20663 125 15 H 1S -0.00016 -0.11361 -0.24239 -0.32458 0.01957 126 2S -0.00013 0.02822 0.06011 0.04778 -0.00596 127 3PX -0.07650 0.01571 0.13279 0.12534 -0.05351 128 3PY 0.27243 0.16806 0.00573 0.09114 0.16095 129 3PZ -0.06501 0.04017 0.17008 0.17211 -0.05448 130 16 H 1S 0.00031 -0.15324 0.21987 0.16221 -0.32339 131 2S -0.00013 0.03793 -0.05441 0.01201 0.01917 132 3PX -0.17600 -0.02272 0.20149 0.15421 -0.10993 133 3PY -0.22073 0.17888 -0.04496 0.05735 0.19201 134 3PZ -0.06819 0.03652 0.01306 0.06975 -0.00144 135 17 H 1S -0.00009 0.26685 0.02267 0.21054 0.29462 136 2S -0.00007 -0.06612 -0.00554 0.00844 -0.02627 137 3PX 0.25295 0.07363 0.14556 0.15148 -0.01762 138 3PY -0.05195 0.19147 -0.01229 0.09264 0.18963 139 3PZ 0.13324 -0.09464 0.06541 0.05305 -0.10701 96 97 98 99 100 V V V V V Eigenvalues -- 1.88000 1.93264 1.93264 1.93264 1.96535 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00001 0.00000 -0.00001 0.00000 3 2PX 0.00874 0.00006 0.00006 0.00000 -0.13058 4 2PY -0.00812 0.00006 -0.00004 0.00001 -0.04199 5 2PZ -0.05285 0.00001 -0.00005 0.00006 -0.00197 6 3S 0.00001 0.00001 0.00002 0.00003 -0.00006 7 3PX -0.04354 -0.00030 -0.00031 -0.00002 0.70709 8 3PY 0.04045 -0.00031 0.00022 -0.00006 0.22738 9 3PZ 0.26340 -0.00005 0.00026 -0.00033 0.01068 10 4S -0.00003 -0.00013 0.00001 0.00014 0.00005 11 4PX -0.15632 -0.00023 -0.00023 0.00003 0.00558 12 4PY 0.14497 -0.00024 0.00011 -0.00010 0.00171 13 4PZ 0.94485 0.00002 0.00023 -0.00022 0.00005 14 5XX 0.00912 -0.00018 -0.00006 -0.00006 0.43813 15 5YY -0.08818 0.00015 -0.00014 0.00011 -0.17851 16 5ZZ 0.07905 0.00005 0.00019 -0.00007 -0.25959 17 5XY 0.01333 -0.00006 -0.00007 -0.00004 0.23229 18 5XZ -0.09989 -0.00004 -0.00010 0.00011 0.09435 19 5YZ 0.02525 0.00006 -0.00006 -0.00003 0.00388 20 2 C 1S -0.00588 0.00000 0.00001 0.00001 -0.00877 21 2S -0.04026 -0.00005 0.00014 0.00024 -0.06540 22 2PX -0.03636 0.08616 -0.08593 0.06483 -0.08243 23 2PY 0.04022 -0.06144 -0.09668 0.05513 -0.04189 24 2PZ 0.06473 -0.11362 -0.02373 0.00244 0.01242 25 3S 0.25823 0.00014 -0.00035 -0.00061 0.18749 26 3PX 0.34531 -0.29842 0.29791 -0.22479 0.29952 27 3PY -0.39830 0.21311 0.33499 -0.19087 -0.01489 28 3PZ -0.21889 0.39381 0.08205 -0.00843 0.10584 29 4XX 0.01703 0.05477 -0.31676 0.20944 -0.19334 30 4YY -0.20225 0.26998 0.25769 -0.13500 0.08803 31 4ZZ 0.20417 -0.32475 0.05905 -0.07449 0.13325 32 4XY -0.17813 0.10667 -0.10726 0.08094 -0.14525 33 4XZ -0.12195 0.24214 -0.03033 0.04658 0.03165 34 4YZ -0.14409 0.05765 0.11584 -0.06766 -0.11274 35 3 H 1S -0.27347 0.39108 -0.02590 0.06062 -0.05877 36 2S 0.05921 0.00114 0.00016 0.00019 -0.01760 37 3PX -0.14295 0.13876 -0.04416 0.09520 -0.03574 38 3PY 0.15173 -0.08815 -0.03782 0.07867 0.01107 39 3PZ 0.06120 -0.16656 -0.00262 0.00287 0.00969 40 4 H 1S 0.09992 -0.14854 0.30169 -0.21030 0.17032 41 2S 0.03169 -0.00059 0.00087 -0.00046 0.01965 42 3PX -0.09451 0.09879 -0.13030 0.11630 -0.14330 43 3PY 0.08973 -0.01533 -0.14402 0.03693 0.02118 44 3PZ 0.09626 -0.08489 -0.02818 -0.05319 -0.06789 45 5 H 1S 0.25217 -0.24255 -0.27577 0.14965 -0.04906 46 2S 0.02063 -0.00059 -0.00080 0.00062 -0.01614 47 3PX -0.06235 0.05075 -0.11373 0.00585 -0.02544 48 3PY 0.09991 -0.10275 -0.14189 0.06888 -0.01133 49 3PZ 0.13250 -0.12925 -0.04835 0.05827 -0.02373 50 6 C 1S -0.00518 0.00001 -0.00001 0.00001 -0.01046 51 2S -0.03555 0.00022 -0.00018 0.00013 -0.07803 52 2PX -0.01712 0.02523 0.00852 -0.15359 -0.09132 53 2PY -0.02282 -0.02977 -0.03689 -0.00144 -0.00597 54 2PZ 0.08256 0.09098 0.11530 0.02306 0.00621 55 3S 0.22776 -0.00054 0.00045 -0.00033 0.22356 56 3PX 0.11275 -0.08736 -0.02940 0.53224 0.23474 57 3PY 0.36085 0.10294 0.12808 0.00479 0.24703 58 3PZ -0.43367 -0.31542 -0.39957 -0.07987 0.05824 59 4XX -0.11753 0.04873 0.01043 -0.33588 -0.23577 60 4YY 0.05806 -0.08250 -0.09729 0.02445 0.22727 61 4ZZ 0.07620 0.03369 0.08692 0.31138 0.04182 62 4XY 0.08213 0.10280 0.09802 -0.19426 -0.09971 63 4XZ -0.29419 -0.20557 -0.26823 -0.10457 -0.03901 64 4YZ 0.13163 0.13881 0.16028 -0.07369 0.08896 65 7 H 1S -0.28417 -0.18065 -0.25760 -0.24144 -0.05787 66 2S 0.05533 -0.00043 -0.00073 -0.00073 -0.01908 67 3PX -0.05146 -0.05740 0.00523 -0.15330 -0.02606 68 3PY -0.15909 -0.02761 -0.05734 -0.02119 -0.03044 69 3PZ 0.14429 0.08689 0.16971 0.07585 0.01449 70 8 H 1S 0.26332 0.24218 0.27600 -0.14995 -0.03902 71 2S 0.01510 0.00073 0.00077 -0.00041 -0.01602 72 3PX -0.01573 0.10388 0.01181 -0.12870 -0.02203 73 3PY -0.04514 -0.03282 -0.05292 0.01108 -0.02829 74 3PZ 0.17847 0.10097 0.17632 -0.02548 -0.02216 75 9 H 1S 0.09017 -0.06159 -0.01833 0.39138 0.17136 76 2S 0.02783 -0.00018 -0.00015 0.00111 0.01824 77 3PX -0.04340 0.03795 0.01136 -0.23254 -0.10595 78 3PY -0.07247 -0.03924 -0.01345 0.00537 -0.12436 79 3PZ 0.14219 0.11704 0.04024 0.02677 -0.03729 80 10 C 1S -0.00038 -0.00002 -0.00001 0.00000 0.03158 81 2S -0.00252 -0.00030 -0.00014 0.00001 0.23543 82 2PX -0.01288 -0.00637 -0.00350 0.04605 -0.02048 83 2PY 0.01529 -0.00266 0.04670 -0.14182 -0.00802 84 2PZ 0.09467 0.08488 -0.12442 -0.03855 0.00470 85 3S 0.01664 0.00073 0.00036 0.00001 -0.67486 86 3PX 0.06220 0.02174 0.01197 -0.15967 0.75318 87 3PY -0.09833 0.00917 -0.16197 0.49149 0.23182 88 3PZ -0.57920 -0.29417 0.43107 0.13370 0.04808 89 4XX 0.01868 0.01071 0.00924 -0.08575 -0.65119 90 4YY -0.26496 -0.12877 0.10600 0.33436 0.23063 91 4ZZ 0.24749 0.11815 -0.11519 -0.24861 0.32001 92 4XY 0.06628 0.04201 -0.09248 0.08541 -0.33587 93 4XZ -0.17763 -0.17060 0.27062 0.00927 -0.10707 94 4YZ 0.11687 0.08435 -0.21024 0.25126 -0.02340 95 11 H 1S 0.16962 0.06159 0.01846 -0.39132 -0.07464 96 2S -0.00997 0.00017 -0.00002 -0.00109 0.01695 97 3PX -0.06141 -0.01039 -0.00407 0.07436 -0.17155 98 3PY 0.03629 -0.00255 0.02756 -0.21520 -0.09950 99 3PZ 0.17721 0.12323 -0.05244 -0.05249 -0.02868 100 12 H 1S 0.19185 0.14901 -0.30151 0.21017 -0.06581 101 2S -0.01156 0.00040 -0.00086 0.00060 0.01840 102 3PX -0.05666 0.01622 -0.00454 0.04398 -0.18863 103 3PY 0.00130 -0.07362 0.07868 -0.15684 -0.02425 104 3PZ 0.18605 0.04924 -0.18024 0.00865 -0.04391 105 13 H 1S -0.35634 -0.21054 0.28310 0.18120 -0.08447 106 2S 0.02883 -0.00066 0.00083 0.00045 0.01538 107 3PX 0.04889 -0.02706 -0.00306 0.03606 -0.19758 108 3PY 0.05977 0.06725 0.05035 -0.10308 -0.04752 109 3PZ 0.22062 0.11187 -0.18406 -0.08546 0.03559 110 14 C 1S 0.01144 0.00000 0.00002 -0.00001 -0.01235 111 2S 0.07833 0.00005 0.00025 -0.00019 -0.09200 112 2PX 0.02337 -0.10484 0.08104 0.04265 -0.07902 113 2PY 0.00709 0.09403 0.08678 0.08820 -0.03211 114 2PZ 0.01759 -0.06221 0.03272 0.01318 -0.02755 115 3S -0.50262 -0.00012 -0.00065 0.00047 0.26378 116 3PX -0.37407 0.36341 -0.28099 -0.14766 0.32518 117 3PY 0.00049 -0.32578 -0.30075 -0.30567 0.05484 118 3PZ 0.34906 0.21569 -0.11306 -0.04586 -0.18764 119 4XX 0.11920 -0.11459 0.29723 0.21204 -0.20307 120 4YY 0.05062 -0.05871 -0.26656 -0.22372 -0.02295 121 4ZZ -0.20670 0.17329 -0.03076 0.01175 0.26533 122 4XY 0.08433 -0.25178 0.10115 0.02832 -0.09994 123 4XZ 0.18745 0.13432 0.02762 0.04918 -0.16225 124 4YZ -0.00221 -0.28012 -0.06585 -0.10987 0.03575 125 15 H 1S -0.15975 0.21056 -0.28312 -0.18109 0.17260 126 2S -0.06431 0.00055 -0.00078 -0.00056 0.01674 127 3PX 0.09549 -0.13338 0.12082 0.09245 -0.15175 128 3PY 0.01267 0.05588 0.13325 0.03116 -0.02239 129 3PZ -0.03125 -0.07592 0.05221 0.04639 0.08691 130 16 H 1S 0.01439 -0.39113 0.02544 -0.06036 -0.03803 131 2S -0.07718 -0.00114 0.00010 -0.00020 -0.01757 132 3PX 0.09701 -0.16456 0.03723 0.05119 -0.04023 133 3PY 0.00233 0.13825 0.02418 0.11729 0.00870 134 3PZ -0.07258 -0.09143 0.01612 0.01560 0.02881 135 17 H 1S -0.00771 0.18057 0.25757 0.24152 -0.04661 136 2S -0.07557 0.00059 0.00074 0.00067 -0.01898 137 3PX 0.09394 -0.05338 0.11351 -0.00085 -0.03247 138 3PY 0.00174 0.12077 0.13334 0.14704 -0.01977 139 3PZ -0.06857 -0.04113 0.04115 -0.01776 0.03088 101 102 103 104 105 V V V V V Eigenvalues -- 1.96535 1.96536 2.14680 2.14680 2.14681 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.03911 -0.01543 0.00002 0.00000 0.00003 4 2PY -0.11897 0.05386 -0.00002 0.00003 0.00003 5 2PZ -0.05599 -0.12522 -0.00004 0.00000 0.00000 6 3S 0.00001 -0.00003 0.00002 -0.00006 -0.00013 7 3PX -0.21176 0.08355 -0.00011 0.00002 -0.00018 8 3PY 0.64425 -0.29163 0.00012 -0.00014 -0.00016 9 3PZ 0.30315 0.67807 0.00023 0.00000 0.00001 10 4S -0.00003 -0.00004 0.00002 0.00019 0.00013 11 4PX -0.00157 0.00066 -0.00041 -0.00008 -0.00073 12 4PY 0.00506 -0.00226 0.00051 -0.00034 -0.00050 13 4PZ 0.00234 0.00531 0.00072 0.00005 0.00005 14 5XX 0.11562 0.00890 -0.00002 -0.00003 -0.00015 15 5YY -0.41370 -0.11526 -0.00018 0.00005 0.00014 16 5ZZ 0.29808 0.10637 0.00018 -0.00001 0.00010 17 5XY -0.09847 0.15473 -0.00001 0.00001 -0.00004 18 5XZ -0.08059 -0.37040 -0.00007 -0.00006 -0.00009 19 5YZ -0.24205 0.28186 -0.00004 0.00004 0.00003 20 2 C 1S 0.01150 -0.02816 0.00000 0.00000 0.00000 21 2S 0.08572 -0.20994 -0.00004 -0.00018 0.00004 22 2PX 0.01499 0.02051 0.02830 -0.01130 -0.01386 23 2PY -0.06810 -0.00074 0.02353 0.00005 0.01997 24 2PZ -0.05787 -0.04366 0.00060 0.00793 0.02704 25 3S -0.24570 0.60181 0.00007 0.00037 -0.00008 26 3PX -0.16236 0.25612 -0.33541 0.13374 0.16411 27 3PY 0.32374 -0.37850 -0.27859 -0.00058 -0.23689 28 3PZ -0.03582 0.54639 -0.00694 -0.09396 -0.32037 29 4XX -0.01751 -0.04763 -0.20643 0.07623 0.08070 30 4YY 0.15539 0.07653 0.19848 0.00369 0.17994 31 4ZZ -0.17450 0.06077 0.00796 -0.07985 -0.26066 32 4XY 0.11469 -0.28491 0.02686 -0.04366 -0.12330 33 4XZ -0.08237 0.39107 -0.15160 0.03674 -0.00511 34 4YZ 0.21504 -0.41571 -0.10371 0.03363 0.02513 35 3 H 1S 0.08608 0.13793 -0.01080 0.01274 0.03364 36 2S 0.02467 -0.00351 0.08920 -0.10548 -0.27750 37 3PX 0.03471 -0.04257 0.20670 -0.11279 -0.20120 38 3PY -0.03051 0.09561 0.07675 0.07405 0.31474 39 3PZ -0.02460 -0.19757 0.10795 -0.07645 -0.16404 40 4 H 1S -0.00561 0.02911 0.03559 -0.01064 -0.00550 41 2S 0.00963 -0.02126 -0.29385 0.08765 0.04534 42 3PX 0.03557 -0.08888 -0.10798 0.01516 -0.03972 43 3PY -0.04065 0.07641 0.32516 -0.05451 0.09039 44 3PZ 0.03081 -0.10504 -0.25439 0.12467 0.20041 45 5 H 1S -0.16233 0.03350 -0.02480 -0.00214 -0.02812 46 2S -0.01581 -0.02051 0.20460 0.01770 0.23219 47 3PX 0.04744 -0.06464 0.28742 -0.05616 0.05235 48 3PY -0.15474 0.11083 -0.08150 -0.01885 -0.13233 49 3PZ 0.03408 -0.09532 0.15415 0.05997 0.33226 50 6 C 1S -0.02973 0.00298 -0.00002 0.00001 0.00001 51 2S -0.22163 0.02225 -0.00028 0.00017 0.00021 52 2PX 0.03017 -0.01121 -0.02765 -0.02581 0.00064 53 2PY -0.01659 0.03128 0.00469 -0.00291 0.01012 54 2PZ -0.01821 -0.09062 -0.01176 0.01243 -0.03180 55 3S 0.63531 -0.06376 0.00071 -0.00043 -0.00054 56 3PX -0.04952 0.02522 0.32805 0.30562 -0.00786 57 3PY 0.70128 -0.14362 -0.05629 0.03482 -0.11938 58 3PZ 0.25434 0.20316 0.13972 -0.14740 0.37638 59 4XX -0.25862 0.01843 0.03598 0.03415 -0.00172 60 4YY 0.61258 0.00997 -0.06576 0.03757 -0.13414 61 4ZZ -0.25930 -0.03790 0.02990 -0.07179 0.13578 62 4XY 0.07441 -0.06167 0.21421 0.19468 0.00128 63 4XZ 0.04123 0.13008 0.05846 0.06948 -0.02180 64 4YZ 0.33293 -0.15043 0.08674 -0.08166 0.21982 65 7 H 1S 0.11224 0.11815 0.00245 0.02363 -0.02902 66 2S -0.00913 0.02200 -0.02075 -0.19468 0.24028 67 3PX 0.02906 0.02519 -0.16186 -0.13094 -0.02460 68 3PY -0.17692 -0.02041 0.00270 -0.25895 0.35802 69 3PZ -0.11781 -0.07314 -0.08471 -0.06382 -0.01927 70 8 H 1S 0.07878 -0.14885 0.02486 0.00212 0.02807 71 2S -0.01458 -0.02148 -0.20484 -0.01773 -0.23201 72 3PX 0.02248 -0.03651 -0.13961 -0.15085 0.03315 73 3PY -0.19164 0.10605 -0.26264 -0.04269 -0.26957 74 3PZ -0.01838 -0.04796 -0.09864 0.07121 -0.22181 75 9 H 1S 0.02069 0.00945 -0.02746 -0.02567 0.00106 76 2S -0.02406 0.00430 0.22580 0.21233 -0.00843 77 3PX -0.02162 -0.00487 -0.07593 -0.06989 0.00077 78 3PY -0.15135 0.01432 0.32526 0.26132 0.04855 79 3PZ -0.04950 -0.00946 0.02248 0.16212 -0.19218 80 10 C 1S 0.00034 0.00216 0.00000 0.00000 -0.00002 81 2S 0.00250 0.01610 -0.00006 -0.00002 -0.00035 82 2PX 0.02842 -0.00596 0.00852 0.00749 -0.00024 83 2PY -0.08387 0.03947 -0.03276 -0.01531 0.00267 84 2PZ -0.03941 -0.08803 0.01629 -0.03360 -0.00519 85 3S -0.00726 -0.04617 0.00017 0.00007 0.00085 86 3PX -0.06267 0.06285 -0.10082 -0.08863 0.00377 87 3PY 0.20979 -0.08311 0.38816 0.18129 -0.03196 88 3PZ 0.09812 0.22182 -0.19314 0.39852 0.06236 89 4XX -0.06153 -0.03471 0.11143 0.09761 -0.00456 90 4YY 0.16341 0.04666 -0.13671 -0.08900 0.00879 91 4ZZ -0.10296 -0.01883 0.02530 -0.00860 -0.00408 92 4XY 0.05487 -0.08421 -0.22773 -0.09126 0.02032 93 4XZ 0.03897 0.15422 0.14010 -0.25874 -0.04254 94 4YZ 0.09243 -0.09587 -0.01629 -0.08157 -0.00560 95 11 H 1S -0.15539 0.01412 0.02730 0.02572 -0.00112 96 2S -0.02499 0.00429 -0.22565 -0.21234 0.00844 97 3PX -0.04446 -0.00658 0.32705 0.30448 -0.01243 98 3PY -0.10338 0.01006 -0.03424 0.06030 0.00991 99 3PZ -0.03407 -0.01081 0.14504 -0.15507 -0.03249 100 12 H 1S 0.05991 -0.14819 -0.03561 0.01066 0.00559 101 2S 0.01004 -0.02214 0.29383 -0.08780 -0.04561 102 3PX 0.03396 -0.08947 -0.35527 0.16584 0.06120 103 3PY -0.02528 0.03544 -0.24050 -0.07741 0.02254 104 3PZ 0.01674 -0.06925 -0.00486 -0.16971 -0.01608 105 13 H 1S 0.09302 0.11866 0.00827 -0.03641 -0.00466 106 2S 0.01545 0.02132 -0.06811 0.30019 0.03741 107 3PX 0.05065 0.05049 0.14420 -0.36841 -0.05373 108 3PY -0.00845 0.00734 -0.17219 -0.19143 0.00431 109 3PZ -0.04677 -0.06506 0.08183 -0.13394 -0.02338 110 14 C 1S 0.01789 0.02301 0.00002 0.00000 0.00001 111 2S 0.13340 0.17158 0.00036 0.00002 0.00015 112 2PX 0.00839 -0.03558 -0.00915 0.02960 0.01352 113 2PY -0.08040 0.04274 0.00452 0.01819 -0.03272 114 2PZ -0.00172 -0.03976 -0.00521 0.01326 0.00995 115 3S -0.38234 -0.49181 -0.00092 -0.00007 -0.00037 116 3PX -0.20867 -0.15373 0.10806 -0.35071 -0.16024 117 3PY 0.23449 -0.05993 -0.05307 -0.21561 0.38804 118 3PZ 0.37484 0.57510 0.06058 -0.15710 -0.11826 119 4XX -0.00108 0.03774 0.05903 -0.20795 -0.07424 120 4YY 0.28058 0.20444 0.00416 0.04758 -0.05473 121 4ZZ -0.33648 -0.31547 -0.06334 0.16035 0.12891 122 4XY 0.04426 -0.02253 -0.01335 -0.05979 0.10177 123 4XZ 0.23836 0.40988 -0.04676 0.15244 0.06949 124 4YZ 0.06892 -0.16362 0.03324 0.12950 -0.23941 125 15 H 1S -0.00948 -0.00332 -0.00811 0.03636 0.00454 126 2S 0.01495 0.02068 0.06796 -0.30009 -0.03730 127 3PX 0.05226 0.05509 0.00808 -0.09988 0.04615 128 3PY -0.01565 -0.00079 0.02700 0.10954 -0.19449 129 3PZ -0.07869 -0.10455 -0.10504 0.40854 0.10053 130 16 H 1S 0.04853 -0.16153 0.01071 -0.01277 -0.03365 131 2S 0.02445 -0.00508 -0.08895 0.10541 0.27761 132 3PX 0.04270 0.02329 -0.09058 0.21840 0.19198 133 3PY -0.02851 0.04632 0.01697 0.11904 -0.16642 134 3PZ -0.05158 -0.20912 0.09148 -0.06564 -0.32125 135 17 H 1S -0.16644 0.00096 -0.00240 -0.02358 0.02919 136 2S -0.01059 0.02141 0.02071 0.19465 -0.24043 137 3PX 0.05896 0.04478 -0.04207 0.28507 -0.05363 138 3PY -0.11222 -0.01077 0.01693 0.01968 -0.08543 139 3PZ -0.14927 -0.10657 -0.05549 -0.16207 0.35716 106 107 108 109 110 V V V V V Eigenvalues -- 2.19106 2.19107 2.19107 2.19406 2.19406 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00060 -0.00067 -0.00041 0.00000 -0.00002 4 2PY 0.00035 -0.00024 0.00089 0.00000 -0.00001 5 2PZ -0.00070 -0.00069 0.00009 -0.00001 0.00001 6 3S 0.00007 -0.00009 0.00000 0.00000 -0.00001 7 3PX 0.02282 -0.02560 -0.01498 -0.00008 0.00007 8 3PY 0.01232 -0.00901 0.03420 0.00006 0.00018 9 3PZ -0.02699 -0.02579 0.00292 0.00008 -0.00003 10 4S -0.00019 0.00030 0.00000 0.00000 0.00007 11 4PX 0.51213 -0.57369 -0.33761 -0.00131 0.00005 12 4PY 0.27830 -0.20237 0.76600 0.00101 0.00299 13 4PZ -0.60456 -0.57894 0.06670 0.00025 0.00017 14 5XX 0.17070 -0.23072 0.03911 -0.04629 -0.11805 15 5YY 0.02391 0.20684 -0.21192 0.10631 -0.03838 16 5ZZ -0.19464 0.02392 0.17282 -0.06002 0.15642 17 5XY 0.03988 -0.15069 -0.10772 0.12299 0.19437 18 5XZ 0.21964 0.11595 0.02358 -0.12950 0.12643 19 5YZ -0.10004 -0.06605 -0.20465 -0.19292 0.01139 20 2 C 1S 0.00789 0.01303 0.01351 0.00002 0.00004 21 2S 0.15077 0.24891 0.25797 0.00048 0.00076 22 2PX 0.05773 0.00635 0.02278 -0.05809 -0.02927 23 2PY -0.01430 -0.06505 -0.00635 -0.04529 0.03948 24 2PZ -0.00133 0.02411 0.06662 0.00153 0.05500 25 3S -0.37057 -0.61187 -0.63413 -0.00115 -0.00188 26 3PX -0.00057 -0.19629 -0.16782 -0.15009 -0.07601 27 3PY 0.12636 0.11785 0.25622 -0.11613 0.10248 28 3PZ -0.18498 -0.24750 -0.16507 0.00340 0.14063 29 4XX 0.19142 -0.16538 0.02947 -0.25240 -0.05013 30 4YY -0.01858 0.16817 -0.22947 0.19301 -0.21439 31 4ZZ -0.23238 -0.10106 0.09815 0.05919 0.26422 32 4XY 0.05085 0.02661 0.10324 -0.02242 0.06203 33 4XZ 0.08464 -0.12234 -0.11403 -0.13093 -0.06505 34 4YZ 0.09073 0.10911 0.06876 -0.03568 -0.04298 35 3 H 1S 0.10946 0.04608 -0.03060 -0.03362 -0.09254 36 2S -0.23602 -0.05746 0.13383 0.07659 0.21053 37 3PX -0.25983 0.07376 0.03184 0.16907 0.08976 38 3PY 0.11049 0.18814 -0.22484 0.09025 -0.22222 39 3PZ -0.18982 0.04488 0.12381 0.11758 0.17765 40 4 H 1S -0.06840 0.09949 0.02128 0.09703 0.01714 41 2S 0.20279 -0.18923 0.00576 -0.22053 -0.03872 42 3PX 0.09194 -0.08349 0.09410 -0.15271 0.02798 43 3PY -0.11431 0.24825 -0.13519 0.19762 -0.10195 44 3PZ 0.30024 -0.07268 -0.11375 -0.17520 -0.18755 45 5 H 1S 0.01874 -0.04683 0.11163 -0.06322 0.07570 46 2S -0.01213 0.17173 -0.21720 0.14379 -0.17202 47 3PX -0.20890 0.19492 -0.08045 0.23147 0.00688 48 3PY -0.04863 -0.14680 0.10552 -0.09550 0.15504 49 3PZ 0.11168 0.15588 -0.25601 0.05104 -0.22404 50 6 C 1S -0.00246 0.00942 -0.01789 -0.00002 -0.00007 51 2S -0.04686 0.17991 -0.34160 -0.00044 -0.00132 52 2PX 0.03140 -0.03357 -0.02593 0.02425 0.06947 53 2PY 0.00130 0.04955 -0.07024 0.02004 -0.01005 54 2PZ -0.04317 -0.01648 -0.03325 -0.06654 0.02232 55 3S 0.11521 -0.44224 0.83964 0.00106 0.00321 56 3PX 0.07231 -0.08536 -0.03486 0.06237 0.17878 57 3PY 0.08334 -0.20088 0.43396 0.05257 -0.02340 58 3PZ -0.06888 -0.13459 0.11335 -0.17145 0.05804 59 4XX 0.08975 -0.07239 -0.12007 0.04634 0.12206 60 4YY 0.10883 -0.02499 0.25050 0.11930 -0.06773 61 4ZZ -0.18009 0.02635 0.00445 -0.16546 -0.05380 62 4XY 0.09951 -0.18106 -0.09484 0.04727 0.24817 63 4XZ 0.15458 0.03976 0.00423 0.13454 0.03230 64 4YZ -0.11669 -0.19492 0.04064 -0.19734 0.10373 65 7 H 1S 0.10333 0.04402 -0.04977 0.09674 0.01712 66 2S -0.26535 -0.06806 0.04555 -0.22009 -0.03929 67 3PX -0.07053 0.17804 0.13273 0.02286 -0.18262 68 3PY -0.37055 -0.11532 0.00260 -0.29415 -0.01444 69 3PZ -0.09087 0.11139 0.02206 -0.07604 -0.11205 70 8 H 1S -0.04739 -0.06993 -0.08909 -0.06354 0.07500 71 2S 0.10603 0.21326 0.14268 0.14456 -0.17059 72 3PX -0.18827 0.08640 0.10171 -0.13222 -0.12459 73 3PY 0.09915 0.31546 0.13462 0.16944 -0.24088 74 3PZ 0.18458 0.08349 0.06529 0.13868 -0.00178 75 9 H 1S -0.07449 0.09727 0.00334 -0.03341 -0.09267 76 2S 0.17336 -0.19932 -0.08540 0.07573 0.21032 77 3PX -0.03047 0.05375 -0.02603 0.00669 0.01174 78 3PY 0.16704 -0.29247 -0.17886 0.03881 0.29668 79 3PZ 0.26741 0.06865 -0.00049 0.22086 0.01890 80 10 C 1S 0.01260 -0.01582 -0.00233 -0.00002 0.00002 81 2S 0.24067 -0.30215 -0.04456 -0.00044 0.00043 82 2PX -0.05135 0.06885 -0.00583 0.00827 0.02027 83 2PY -0.00773 0.01888 0.05298 -0.04361 -0.05517 84 2PZ -0.04493 -0.02747 0.00550 0.05874 -0.04411 85 3S -0.59160 0.74268 0.10956 0.00108 -0.00104 86 3PX 0.30220 -0.36999 -0.08954 0.02052 0.05316 87 3PY 0.10860 -0.11565 0.09293 -0.11257 -0.14235 88 3PZ -0.06329 -0.10481 0.00587 0.15107 -0.11324 89 4XX -0.15761 0.17101 0.13157 -0.04578 -0.11245 90 4YY 0.07148 0.04411 -0.20074 0.04804 0.19966 91 4ZZ -0.00889 -0.09580 0.08676 -0.00209 -0.08739 92 4XY -0.11890 0.06405 -0.14376 0.14258 0.13151 93 4XZ 0.18949 0.18834 0.01333 -0.24438 0.14677 94 4YZ -0.04592 -0.00473 -0.13633 0.07290 0.09535 95 11 H 1S 0.02178 -0.06409 0.10278 -0.03340 -0.09209 96 2S 0.00050 0.08979 -0.26341 0.07578 0.20952 97 3PX -0.02469 -0.09272 0.37783 -0.10098 -0.27321 98 3PY -0.09629 -0.02314 0.04816 0.02938 -0.10678 99 3PZ 0.18350 0.15609 0.06723 -0.19797 0.04460 100 12 H 1S -0.03832 -0.08501 -0.07996 0.09671 0.01705 101 2S 0.14900 0.14159 0.18692 -0.21987 -0.03886 102 3PX -0.26582 -0.17090 -0.19038 0.29812 -0.00174 103 3PY 0.00361 -0.00966 -0.22897 0.06150 0.14695 104 3PZ 0.07198 0.12232 -0.13271 -0.00111 0.15579 105 13 H 1S 0.11199 0.02923 -0.04046 -0.06348 0.07525 106 2S -0.22191 -0.14036 0.08983 0.14422 -0.17085 107 3PX 0.27747 0.24060 -0.04655 -0.23180 0.18836 108 3PY 0.01789 0.04257 -0.27135 0.09448 0.19424 109 3PZ 0.11172 0.02180 0.02277 -0.05085 -0.01305 110 14 C 1S -0.01805 -0.00663 0.00671 0.00002 0.00001 111 2S -0.34466 -0.12658 0.12818 0.00040 0.00017 112 2PX -0.02423 -0.05679 -0.00001 0.02555 -0.06052 113 2PY 0.02816 -0.00875 0.04386 0.06884 0.02578 114 2PZ 0.07346 0.00450 -0.03710 0.00622 -0.03321 115 3S 0.84719 0.31111 -0.31506 -0.00098 -0.00040 116 3PX 0.22734 -0.02146 -0.10460 0.06577 -0.15618 117 3PY 0.00894 -0.03908 0.11610 0.17701 0.06643 118 3PZ -0.39241 -0.19320 0.12427 0.01696 -0.08535 119 4XX 0.09703 -0.23145 0.00983 0.15996 -0.19515 120 4YY -0.13077 0.07987 -0.09417 -0.14834 0.00656 121 4ZZ 0.16982 0.20155 0.03373 -0.01178 0.18852 122 4XY 0.02009 -0.10459 -0.00418 0.07761 -0.05379 123 4XZ -0.14477 0.04411 0.12672 -0.01767 0.13759 124 4YZ -0.05740 0.00532 -0.23751 -0.22437 -0.13326 125 15 H 1S -0.08396 0.08802 0.01740 -0.06321 0.07518 126 2S 0.12915 -0.24566 -0.01408 0.14389 -0.17088 127 3PX 0.02551 -0.12638 0.07925 0.13314 -0.07110 128 3PY -0.10952 0.01715 -0.22507 -0.16820 -0.10911 129 3PZ -0.12508 0.34708 0.06288 -0.13883 0.23845 130 16 H 1S -0.05642 -0.07960 -0.07406 -0.03363 -0.09274 131 2S 0.06154 0.16754 0.21185 0.07631 0.21099 132 3PX -0.02216 0.25109 0.08943 -0.07378 0.17252 133 3PY -0.12620 0.10077 -0.13933 -0.15933 0.03067 134 3PZ -0.03983 -0.12857 -0.30049 -0.14019 -0.24167 135 17 H 1S 0.00364 -0.05859 0.10749 0.09702 0.01763 136 2S -0.08689 0.11608 -0.23633 -0.22038 -0.04018 137 3PX -0.10679 0.27086 -0.04700 -0.16803 0.15639 138 3PY 0.04136 -0.01552 -0.05738 0.03458 -0.03228 139 3PZ 0.13780 -0.02525 0.33732 0.25209 0.14460 111 112 113 114 115 V V V V V Eigenvalues -- 2.41956 2.47499 2.47499 2.47500 2.61128 1 1 P 1S -0.00360 0.00000 0.00000 0.00000 0.00000 2 2S -0.02240 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.00010 0.00676 0.00288 0.00000 4 2PY 0.00000 -0.00272 -0.00271 0.00626 0.00000 5 2PZ 0.00000 0.00683 -0.00098 0.00253 0.00000 6 3S -0.27062 0.00000 -0.00003 0.00000 0.00000 7 3PX 0.00001 -0.00075 0.05347 0.02289 0.00001 8 3PY -0.00001 -0.02146 -0.02154 0.04960 -0.00002 9 3PZ 0.00000 0.05407 -0.00781 0.02001 -0.00002 10 4S 0.03077 -0.00001 0.00011 0.00002 0.00001 11 4PX -0.00009 -0.00294 0.21091 0.09018 -0.00002 12 4PY -0.00004 -0.08475 -0.08480 0.19561 0.00017 13 4PZ -0.00002 0.21317 -0.03080 0.07901 0.00013 14 5XX 0.05934 0.00020 -0.00159 -0.00230 0.02005 15 5YY 0.05934 0.00076 -0.00071 0.00266 -0.02315 16 5ZZ 0.05934 -0.00095 0.00232 -0.00036 0.00309 17 5XY -0.00001 -0.00075 -0.00159 -0.00044 -0.04452 18 5XZ 0.00000 0.00233 -0.00045 0.00006 0.02215 19 5YZ 0.00000 -0.00163 -0.00117 0.00107 0.04603 20 2 C 1S 0.00094 0.00228 0.00153 -0.00022 0.00000 21 2S 0.11919 -0.14596 -0.09766 0.01416 0.00000 22 2PX 0.02875 0.01412 -0.02655 -0.01656 -0.03283 23 2PY -0.03564 -0.00255 0.00303 -0.03143 -0.01622 24 2PZ 0.04108 -0.01658 0.01822 -0.01524 0.00892 25 3S -0.26190 0.03194 0.02131 -0.00311 -0.00003 26 3PX 0.09583 0.21462 0.23833 0.01899 -0.09839 27 3PY -0.11875 -0.30545 -0.21672 0.11293 -0.04866 28 3PZ 0.13687 0.40333 0.19285 0.00530 0.02665 29 4XX 0.01801 0.06014 0.09419 -0.00908 0.04223 30 4YY -0.03045 0.01821 0.00532 -0.04602 -0.10670 31 4ZZ -0.07609 -0.02044 -0.06076 0.04948 0.06447 32 4XY 0.12935 0.21854 0.06170 -0.01335 -0.28446 33 4XZ -0.14911 -0.20037 -0.13935 0.07581 0.09196 34 4YZ 0.18483 0.24188 0.19958 0.02494 0.27653 35 3 H 1S 0.01295 -0.03537 -0.02704 0.00422 0.00066 36 2S 0.08165 0.19482 0.03580 0.00525 0.04479 37 3PX -0.21400 -0.26643 -0.25000 0.06111 0.08176 38 3PY 0.20038 0.25344 0.24615 -0.02261 0.29826 39 3PZ -0.09629 -0.14075 -0.12308 0.02769 0.02887 40 4 H 1S 0.01296 -0.03792 -0.02302 0.00569 -0.00115 41 2S 0.08164 0.12227 0.14974 0.04342 -0.07387 42 3PX -0.02203 -0.05309 -0.02622 0.00265 0.02225 43 3PY 0.22827 0.35646 0.16548 -0.06924 -0.18440 44 3PZ -0.20646 -0.31230 -0.17443 0.08709 0.10974 45 5 H 1S 0.01295 -0.03762 -0.02415 0.00085 0.00050 46 2S 0.08167 0.13228 0.11514 -0.09224 0.02909 47 3PX -0.15715 -0.24916 -0.12401 -0.01692 0.23783 48 3PY 0.05869 0.10313 0.06809 0.00538 0.05513 49 3PZ -0.25898 -0.37952 -0.24356 -0.04327 -0.23128 50 6 C 1S 0.00094 -0.00020 -0.00099 0.00256 0.00000 51 2S 0.11922 0.01263 0.06331 -0.16392 -0.00006 52 2PX 0.00223 0.00042 -0.03611 -0.01406 0.02231 53 2PY 0.05861 0.01192 0.00230 -0.00189 0.00840 54 2PZ 0.01857 -0.03680 0.00138 -0.00347 -0.02920 55 3S -0.26192 -0.00279 -0.01383 0.03582 0.00010 56 3PX 0.00743 -0.00278 0.08649 0.05891 0.06689 57 3PY 0.19520 -0.07571 -0.22878 0.58140 0.02522 58 3PZ 0.06188 0.08271 -0.07424 0.19183 -0.08744 59 4XX 0.10783 -0.01659 -0.12120 0.22382 0.15456 60 4YY -0.26703 -0.01246 0.13398 -0.35110 -0.11567 61 4ZZ 0.07066 0.02404 -0.03790 0.19232 -0.03887 62 4XY -0.01649 -0.01277 0.08237 0.00119 -0.24354 63 4XZ -0.00522 0.04426 0.02667 0.00430 0.18668 64 4YZ -0.13740 0.08113 0.06830 -0.21435 0.23955 65 7 H 1S 0.01298 0.00573 0.01472 -0.04184 -0.00115 66 2S 0.08163 0.05787 -0.10332 0.15891 -0.07384 67 3PX -0.07332 0.04028 0.05070 -0.10476 0.01477 68 3PY -0.29878 0.11341 0.14214 -0.49939 0.21171 69 3PZ 0.02300 -0.00379 0.00685 0.02524 -0.03874 70 8 H 1S 0.01296 0.00075 0.01470 -0.04222 0.00045 71 2S 0.08164 -0.08212 -0.10235 0.14849 0.02914 72 3PX -0.07567 -0.02388 0.05188 -0.11324 -0.30135 73 3PY -0.23130 -0.02982 0.12120 -0.40307 -0.10203 74 3PZ -0.18960 -0.02057 0.07591 -0.31306 0.10887 75 9 H 1S 0.01295 0.00310 0.01872 -0.04048 0.00069 76 2S 0.08164 -0.01459 0.01062 0.19733 0.04476 77 3PX 0.11853 -0.01228 -0.10293 0.16009 0.05429 78 3PY -0.27111 0.02447 0.24777 -0.41807 -0.19716 79 3PZ -0.08735 0.03641 0.07958 -0.13234 0.23381 80 10 C 1S 0.00093 0.00012 -0.00209 -0.00179 0.00000 81 2S 0.11919 -0.00763 0.13387 0.11423 0.00002 82 2PX -0.05870 -0.00096 -0.01014 0.00652 0.00708 83 2PY -0.01770 0.01389 0.02204 -0.02651 -0.02968 84 2PZ -0.00498 -0.03615 0.00737 -0.01150 0.02212 85 3S -0.26182 0.00167 -0.02924 -0.02493 -0.00003 86 3PX -0.19558 -0.02435 0.49831 0.38531 0.02124 87 3PY -0.05904 -0.04461 0.08435 0.19109 -0.08899 88 3PZ -0.01664 0.09280 0.02070 0.06445 0.06620 89 4XX -0.26828 -0.02000 0.25783 0.27636 0.10173 90 4YY 0.07408 0.04165 -0.14387 -0.13174 -0.11176 91 4ZZ 0.10567 -0.01862 -0.16707 -0.18995 0.01002 92 4XY -0.13122 0.01357 0.21499 0.08740 -0.22460 93 4XZ -0.03697 -0.06189 0.06336 0.01697 0.07671 94 4YZ -0.01116 -0.05510 0.00718 0.01668 0.32518 95 11 H 1S 0.01298 -0.00173 0.03579 0.02677 0.00069 96 2S 0.08165 0.01272 -0.08476 -0.17868 0.04473 97 3PX 0.30600 0.01787 -0.46662 -0.27764 0.12371 98 3PY -0.03630 -0.00923 0.04175 0.01707 0.06830 99 3PZ -0.01479 0.02536 0.01807 0.01049 -0.27659 100 12 H 1S 0.01295 -0.00450 0.03300 0.02983 -0.00115 101 2S 0.08165 -0.06463 -0.16331 -0.09179 -0.07385 102 3PX 0.24713 0.08120 -0.30849 -0.31417 -0.17808 103 3PY 0.17295 0.06820 -0.21298 -0.19283 -0.09342 104 3PZ -0.06480 -0.01454 0.05720 0.08470 0.07805 105 13 H 1S 0.01294 0.00044 0.03293 0.03022 0.00046 106 2S 0.08166 0.07538 -0.16421 -0.08137 0.02911 107 3PX 0.24942 -0.03813 -0.31006 -0.32587 -0.01929 108 3PY 0.10550 -0.03278 -0.14245 -0.11668 0.33418 109 3PZ 0.14782 -0.02538 -0.16297 -0.17983 -0.03173 110 14 C 1S 0.00094 -0.00220 0.00156 -0.00055 0.00000 111 2S 0.11919 0.14096 -0.09955 0.03556 0.00003 112 2PX 0.02771 -0.01219 -0.02670 -0.01843 0.00346 113 2PY -0.00526 0.01671 0.01264 -0.03246 0.03749 114 2PZ -0.05467 -0.01103 -0.01246 -0.00705 -0.00185 115 3S -0.26188 -0.03081 0.02174 -0.00786 -0.00006 116 3PX 0.09242 -0.20242 0.23579 -0.01061 0.01029 117 3PY -0.01748 0.00046 -0.06462 0.09657 0.11232 118 3PZ -0.18214 0.49137 -0.29374 0.13501 -0.00554 119 4XX 0.02436 -0.06549 0.10021 -0.02171 0.15956 120 4YY 0.10540 -0.20007 0.14867 -0.02360 -0.19374 121 4ZZ -0.21829 0.20964 -0.20938 0.03119 0.03416 122 4XY 0.01837 -0.06528 -0.03009 0.02224 -0.26364 123 4XZ 0.19130 -0.26868 0.14643 -0.11024 0.14824 124 4YZ -0.03624 0.06748 -0.03013 -0.05179 0.20772 125 15 H 1S 0.01298 0.03641 -0.02345 0.01117 0.00046 126 2S 0.08164 -0.12547 0.15128 0.02509 0.02913 127 3PX -0.01653 0.04379 -0.02239 0.00715 0.08296 128 3PY 0.06715 -0.10801 0.03579 -0.02254 -0.28700 129 3PZ 0.30072 -0.43703 0.24434 -0.17802 0.15434 130 16 H 1S 0.01295 0.03399 -0.02748 0.00946 0.00069 131 2S 0.08165 -0.19297 0.03833 -0.02374 0.04472 132 3PX -0.21073 0.24690 -0.24924 0.09828 -0.26001 133 3PY 0.10699 -0.12099 0.13032 -0.02047 -0.16939 134 3PZ 0.19840 -0.25469 0.25082 -0.07554 0.01411 135 17 H 1S 0.01294 0.03671 -0.02471 0.00636 -0.00114 136 2S 0.08167 -0.11556 0.11689 -0.11065 -0.07390 137 3PX -0.15184 0.23940 -0.12205 0.01971 0.14113 138 3PY -0.10233 0.13647 -0.08741 -0.00039 0.06608 139 3PZ 0.24838 -0.37269 0.24542 -0.01684 -0.14915 116 117 118 119 120 V V V V V Eigenvalues -- 2.61128 2.65358 2.65358 2.65359 2.67379 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX -0.00001 0.00000 0.00000 0.00000 -0.00172 4 2PY 0.00000 0.00000 0.00000 0.00000 0.01637 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00297 6 3S 0.00001 0.00007 -0.00001 -0.00004 0.00003 7 3PX 0.00003 -0.00001 0.00002 0.00001 0.01017 8 3PY 0.00002 0.00001 -0.00002 0.00000 -0.09696 9 3PZ -0.00001 -0.00002 -0.00001 -0.00001 -0.01758 10 4S -0.00007 -0.00015 0.00006 0.00005 -0.00003 11 4PX -0.00017 0.00008 -0.00001 0.00025 -0.07677 12 4PY -0.00014 -0.00023 -0.00002 0.00018 0.73275 13 4PZ 0.00003 -0.00014 -0.00025 0.00003 0.13277 14 5XX -0.02544 0.00000 0.00000 -0.00002 0.04413 15 5YY -0.01708 -0.00003 -0.00005 0.00002 -0.09004 16 5ZZ 0.04252 -0.00002 0.00004 0.00005 0.04588 17 5XY 0.03823 -0.00001 -0.00003 -0.00003 -0.01835 18 5XZ 0.04040 0.00001 -0.00004 -0.00001 0.00657 19 5YZ 0.01728 -0.00003 -0.00002 0.00003 -0.06602 20 2 C 1S 0.00000 0.00000 0.00001 0.00000 0.00928 21 2S -0.00001 0.00006 0.00000 0.00000 -0.04844 22 2PX 0.00566 -0.01995 -0.02888 0.01235 0.00384 23 2PY -0.02609 -0.00629 -0.02286 -0.02480 0.00432 24 2PZ -0.02660 0.00845 0.00041 -0.03017 0.00883 25 3S 0.00002 0.00000 -0.00009 0.00001 -0.16072 26 3PX 0.01704 0.21513 0.31200 -0.13322 -0.07621 27 3PY -0.07815 0.06807 0.24667 0.26780 -0.28102 28 3PZ -0.07970 -0.09147 -0.00449 0.32560 -0.25167 29 4XX -0.17068 -0.01579 0.06554 0.19521 -0.12535 30 4YY -0.02131 0.05410 0.06904 -0.05329 -0.03167 31 4ZZ 0.19199 -0.03832 -0.13457 -0.14191 0.19911 32 4XY 0.22029 0.20184 0.21459 -0.28895 0.12375 33 4XZ 0.26456 -0.00340 -0.14431 -0.29013 0.25165 34 4YZ 0.12070 -0.14753 -0.30025 -0.08932 0.22354 35 3 H 1S -0.00095 -0.00525 -0.00377 0.01121 -0.02039 36 2S -0.05942 -0.10304 -0.07397 0.22219 -0.08086 37 3PX 0.24815 -0.05856 -0.21564 -0.23487 0.24876 38 3PY 0.05108 -0.18148 -0.34817 -0.06213 0.19663 39 3PZ 0.10035 -0.00749 -0.07279 -0.12424 0.12675 40 4 H 1S -0.00009 0.00654 0.01116 -0.00066 -0.01518 41 2S -0.00907 0.12985 0.22001 -0.01386 -0.06914 42 3PX -0.08819 -0.04215 -0.01415 0.12562 -0.06324 43 3PY 0.20407 0.12056 0.06181 -0.31477 0.18611 44 3PZ 0.27342 -0.00307 -0.16907 -0.34652 0.30193 45 5 H 1S 0.00104 -0.00135 -0.00734 -0.01057 0.05465 46 2S 0.06851 -0.02672 -0.14612 -0.20832 0.08986 47 3PX -0.21910 -0.21634 -0.23015 0.30548 -0.15844 48 3PY 0.01643 -0.03937 -0.07707 -0.01788 0.03999 49 3PZ -0.09677 0.14547 0.24851 -0.00910 -0.21622 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01835 51 2S 0.00002 0.00003 0.00006 -0.00004 0.09583 52 2PX -0.03034 -0.02024 0.03675 0.00313 -0.00185 53 2PY 0.00780 -0.00444 -0.00312 -0.01159 -0.00932 54 2PZ -0.02094 0.01652 0.00549 0.03616 -0.00436 55 3S -0.00005 -0.00007 -0.00004 0.00006 0.31792 56 3PX -0.09089 0.21847 -0.39663 -0.03374 0.06388 57 3PY 0.02335 0.04812 0.03381 0.12507 0.05804 58 3PZ -0.06281 -0.17828 -0.05930 -0.39033 0.07700 59 4XX -0.19602 0.16036 -0.28165 -0.01432 -0.02439 60 4YY -0.07509 -0.05960 -0.00522 -0.11463 0.04950 61 4ZZ 0.27109 -0.10080 0.28681 0.12898 -0.10838 62 4XY 0.16786 -0.17791 0.21458 -0.09080 -0.02391 63 4XZ 0.25986 0.10940 0.14172 0.35451 -0.05712 64 4YZ 0.05763 0.14381 -0.07335 0.18263 0.01820 65 7 H 1S -0.00013 -0.00761 0.00389 -0.00973 -0.01020 66 2S -0.00901 -0.15097 0.07692 -0.19167 0.04503 67 3PX 0.31232 -0.07582 0.35241 0.24391 -0.03916 68 3PY -0.03796 0.12845 -0.12972 0.09351 0.07758 69 3PZ 0.15877 -0.04339 0.18730 0.12399 -0.07715 70 8 H 1S 0.00106 0.00136 0.00740 0.01053 -0.02258 71 2S 0.06846 0.02673 0.14609 0.20832 0.01689 72 3PX 0.06971 -0.27041 0.27098 -0.19609 0.02631 73 3PY -0.12735 -0.05494 -0.04815 -0.15270 0.07146 74 3PZ -0.19126 0.14341 -0.22206 0.01835 0.11387 75 9 H 1S -0.00093 0.00630 -0.01125 -0.00083 -0.00496 76 2S -0.05947 0.12413 -0.22311 -0.01656 0.05708 77 3PX -0.06605 0.02418 -0.03885 0.00180 -0.05471 78 3PY 0.08413 -0.14449 0.12796 -0.12509 0.04440 79 3PZ 0.25059 0.16272 0.12224 0.43303 -0.04668 80 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00371 81 2S -0.00008 -0.00002 0.00003 0.00010 -0.01940 82 2PX -0.00877 0.00574 -0.01118 -0.00081 -0.00506 83 2PY 0.02054 -0.00755 0.03958 0.00120 0.00915 84 2PZ 0.03035 -0.04071 -0.00895 0.00481 0.00155 85 3S 0.00012 0.00004 0.00001 -0.00013 -0.06420 86 3PX -0.02637 -0.06196 0.12073 0.00849 0.14417 87 3PY 0.06149 0.08143 -0.42731 -0.01300 -0.40154 88 3PZ 0.09100 0.43947 0.09659 -0.05197 -0.06972 89 4XX -0.13011 -0.07735 0.14410 0.01041 0.16895 90 4YY -0.16801 -0.26045 0.00038 0.03119 0.06314 91 4ZZ 0.29816 0.33780 -0.14449 -0.04168 -0.21523 92 4XY 0.21440 0.12102 -0.29470 -0.01676 -0.33996 93 4XZ 0.18586 0.16816 -0.02736 -0.02036 -0.08772 94 4YZ 0.08671 0.23911 0.33660 -0.02609 0.18457 95 11 H 1S -0.00094 -0.00628 0.01131 0.00087 0.05671 96 2S -0.05944 -0.12418 0.22305 0.01653 0.11519 97 3PX -0.17068 -0.09559 0.16139 0.01270 0.27002 98 3PY 0.08728 0.12829 0.07787 -0.01512 -0.01045 99 3PZ -0.19363 -0.41130 -0.23310 0.04857 -0.06749 100 12 H 1S -0.00014 -0.00658 -0.01113 0.00072 -0.03072 101 2S -0.00898 -0.12981 -0.22002 0.01385 -0.08366 102 3PX 0.06893 0.02475 -0.20571 -0.00432 -0.21029 103 3PY -0.23807 -0.31593 0.08502 0.03785 0.15461 104 3PZ -0.25054 -0.29975 0.20343 0.03673 0.27825 105 13 H 1S 0.00105 0.01285 -0.00017 -0.00151 -0.01836 106 2S 0.06851 0.25403 -0.00305 -0.03056 -0.05553 107 3PX 0.19314 0.16209 -0.13365 -0.02077 -0.18156 108 3PY -0.06301 0.06770 0.46700 -0.00354 0.36002 109 3PZ 0.12803 0.06332 -0.11258 -0.00871 -0.12151 110 14 C 1S 0.00000 0.00000 0.00001 0.00000 0.00536 111 2S 0.00003 -0.00007 -0.00009 -0.00004 -0.02799 112 2PX 0.03347 0.03443 0.00334 -0.01465 0.00164 113 2PY -0.00223 0.01828 -0.01362 0.03522 0.00984 114 2PZ 0.01719 0.01572 0.00303 -0.01080 -0.00349 115 3S 0.00000 0.00016 0.00007 0.00001 -0.09297 116 3PX 0.10030 -0.37172 -0.03610 0.15820 -0.02259 117 3PY -0.00660 -0.19734 0.14693 -0.38012 -0.41865 118 3PZ 0.05153 -0.16969 -0.03256 0.11671 0.05539 119 4XX -0.08335 -0.06745 0.07187 -0.19026 -0.16698 120 4YY -0.12559 0.26641 -0.06342 0.13635 0.21944 121 4ZZ 0.20892 -0.19894 -0.00837 0.05395 -0.02814 122 4XY 0.26746 -0.14483 -0.13419 0.39713 0.30106 123 4XZ 0.21112 -0.27400 0.03082 -0.04380 -0.12904 124 4YZ 0.13052 -0.23491 0.03712 -0.06759 -0.20595 125 15 H 1S 0.00107 -0.01288 0.00013 0.00155 -0.01371 126 2S 0.06845 -0.25396 0.00313 0.03048 -0.05120 127 3PX -0.04367 0.02246 0.04408 -0.12742 -0.09175 128 3PY 0.17380 0.01791 -0.15785 0.44118 0.37888 129 3PZ 0.15982 -0.19207 0.03998 -0.08274 -0.14902 130 16 H 1S -0.00092 0.00520 0.00372 -0.01125 -0.03134 131 2S -0.05949 0.10311 0.07393 -0.22221 -0.09129 132 3PX -0.01144 0.22978 -0.08857 0.21009 0.28884 133 3PY -0.22233 0.36579 -0.05498 0.09494 0.21179 134 3PZ -0.15713 0.16329 0.01907 -0.07904 -0.02685 135 17 H 1S -0.00014 0.00762 -0.00391 0.00968 0.05609 136 2S -0.00902 0.15094 -0.07690 0.19178 0.10763 137 3PX -0.29333 0.29569 0.09778 -0.31592 -0.20614 138 3PY 0.07172 -0.09278 -0.00370 0.02400 -0.07481 139 3PZ -0.18167 0.27877 -0.01112 -0.01027 0.18057 121 122 123 124 125 V V V V V Eigenvalues -- 2.67379 2.67379 2.95815 3.00643 3.00643 1 1 P 1S 0.00000 0.00000 0.02207 0.00000 0.00000 2 2S 0.00000 0.00000 -0.15069 0.00000 0.00000 3 2PX -0.01044 0.01296 0.00000 -0.02607 -0.00560 4 2PY -0.00338 -0.00056 0.00000 -0.00666 0.02294 5 2PZ 0.01263 0.01057 0.00000 0.00054 0.01291 6 3S -0.00005 0.00011 0.71516 0.00005 0.00000 7 3PX 0.06182 -0.07673 0.00000 0.12121 0.02602 8 3PY 0.02003 0.00330 0.00000 0.03098 -0.10668 9 3PZ -0.07477 -0.06257 0.00000 -0.00252 -0.06002 10 4S 0.00009 -0.00020 1.34482 -0.00008 -0.00001 11 4PX -0.46732 0.57999 -0.00003 0.39423 0.08466 12 4PY -0.15137 -0.02489 -0.00002 0.10081 -0.34688 13 4PZ 0.56502 0.47286 0.00001 -0.00813 -0.19518 14 5XX -0.05374 0.07363 -0.37740 0.14561 -0.04964 15 5YY -0.02097 -0.04759 -0.37741 -0.05047 0.14700 16 5ZZ 0.07474 -0.02614 -0.37741 -0.09519 -0.09736 17 5XY -0.01620 0.06150 0.00000 0.08065 0.02354 18 5XZ -0.07704 -0.04063 0.00000 0.03469 0.03501 19 5YZ 0.02658 0.04284 0.00000 0.00639 0.07399 20 2 C 1S -0.00615 -0.01501 -0.07189 0.03330 0.03048 21 2S 0.03216 0.07832 0.66616 -0.25914 -0.23718 22 2PX -0.00982 0.00031 -0.07922 0.02630 0.04137 23 2PY 0.00192 0.00941 0.09819 -0.07009 -0.03623 24 2PZ 0.00338 -0.00462 -0.11319 0.07362 0.07949 25 3S 0.10655 0.26001 0.12399 -0.22361 -0.20470 26 3PX 0.35567 -0.14501 -0.16501 -0.01113 0.05376 27 3PY -0.01070 -0.22874 0.20453 -0.12255 -0.01057 28 3PZ -0.21767 0.00214 -0.23573 0.11633 0.14985 29 4XX -0.13758 -0.07138 -0.07824 0.03629 0.00790 30 4YY 0.07650 -0.08583 -0.11743 0.02228 0.06049 31 4ZZ 0.03316 0.08914 -0.15434 0.04936 0.03039 32 4XY 0.36463 -0.11423 0.10459 -0.07359 -0.07330 33 4XZ 0.07752 0.17127 -0.12058 0.09581 0.07060 34 4YZ -0.19793 0.16048 0.14946 -0.09063 -0.09059 35 3 H 1S -0.05300 -0.00682 -0.13152 0.09836 0.09668 36 2S -0.09772 0.04037 -0.22603 0.13604 0.12673 37 3PX 0.08183 0.21150 0.16144 -0.09360 -0.11819 38 3PY -0.29041 0.17123 -0.02911 0.04799 0.01759 39 3PZ 0.04065 0.05071 -0.32137 0.18610 0.16481 40 4 H 1S 0.03729 -0.04063 -0.13152 0.05132 0.07975 41 2S 0.10767 -0.03657 -0.22603 0.11920 0.12088 42 3PX -0.10025 -0.03630 -0.34451 0.15682 0.17999 43 3PY 0.28779 -0.09115 -0.10263 0.02350 0.03924 44 3PZ 0.07764 0.21827 -0.03101 0.02997 -0.01092 45 5 H 1S 0.00306 0.01658 -0.13152 0.09302 0.04572 46 2S 0.02995 0.09354 -0.22603 0.13395 0.10861 47 3PX -0.37052 0.10694 0.01163 0.00900 0.01694 48 3PY -0.03824 0.06669 0.34426 -0.18888 -0.14354 49 3PZ 0.20828 -0.12021 0.10741 -0.08633 -0.02600 50 6 C 1S -0.00024 -0.00349 -0.07190 0.02982 -0.10684 51 2S 0.00132 0.01819 0.66619 -0.23207 0.83147 52 2PX -0.00663 0.00805 -0.00615 -0.02144 -0.01811 53 2PY -0.00238 -0.00411 -0.16149 0.08716 -0.31331 54 2PZ 0.00790 0.00550 -0.05119 0.03023 -0.09389 55 3S 0.00408 0.06063 0.12402 -0.20023 0.71770 56 3PX 0.27541 -0.33797 -0.01280 -0.08564 -0.03950 57 3PY 0.09539 0.10796 -0.33632 0.12287 -0.44342 58 3PZ -0.33070 -0.24885 -0.10661 0.04820 -0.12085 59 4XX 0.18336 -0.22338 -0.00558 -0.02494 0.12414 60 4YY -0.12206 -0.07763 -0.30878 0.14586 -0.52312 61 4ZZ -0.06244 0.28518 -0.03566 -0.02424 0.05268 62 4XY -0.27492 0.16713 -0.01333 0.03683 -0.02161 63 4XZ 0.20079 0.29331 -0.00422 0.01217 -0.00536 64 4YZ 0.25974 0.07447 -0.11113 0.06546 -0.24218 65 7 H 1S -0.05517 -0.01110 -0.13151 0.08967 -0.25050 66 2S -0.12466 -0.01222 -0.22607 0.12231 -0.41303 67 3PX -0.00704 0.40093 0.16211 -0.06877 0.27499 68 3PY 0.26757 -0.02485 -0.03289 -0.00605 -0.05724 69 3PZ -0.04306 0.19392 -0.32069 0.18103 -0.53703 70 8 H 1S 0.01956 0.04877 -0.13153 0.08510 -0.26112 71 2S 0.04534 0.12400 -0.22605 0.12070 -0.41681 72 3PX -0.38734 0.09005 0.16828 -0.06687 0.29825 73 3PY -0.12494 -0.16130 -0.21075 0.09998 -0.35226 74 3PZ 0.15745 -0.20648 0.23972 -0.14526 0.41104 75 9 H 1S 0.03514 -0.04488 -0.13155 0.04255 -0.26719 76 2S 0.08081 -0.08906 -0.22603 0.10552 -0.41901 77 3PX 0.05975 -0.07819 -0.34368 0.12342 -0.59977 78 3PY -0.25519 0.10525 -0.10583 0.06684 -0.16738 79 3PZ 0.28867 0.33099 -0.02981 0.01717 -0.05284 80 10 C 1S -0.01107 0.01459 -0.07190 -0.11186 0.00966 81 2S 0.05774 -0.07615 0.66619 0.87054 -0.07518 82 2PX 0.00530 -0.00748 0.16176 0.32664 -0.03576 83 2PY 0.00144 -0.00508 0.04880 0.09971 0.01287 84 2PZ 0.00900 0.00535 0.01375 0.03041 0.00976 85 3S 0.19184 -0.25275 0.12405 0.75137 -0.06493 86 3PX -0.02072 0.04834 0.33689 0.45801 -0.06701 87 3PY -0.00011 0.13223 0.10164 0.14239 0.06594 88 3PZ -0.35782 -0.24528 0.02862 0.04858 0.04115 89 4XX 0.05701 -0.04175 -0.30979 -0.55372 0.03300 90 4YY 0.15081 0.16853 -0.03289 0.06785 0.01363 91 4ZZ -0.25800 -0.06060 -0.00734 0.12329 -0.01533 92 4XY -0.01346 0.03319 -0.10614 -0.23655 0.04079 93 4XZ -0.16164 -0.11245 -0.02990 -0.06367 0.01915 94 4YZ -0.23667 -0.23010 -0.00903 -0.01937 0.01162 95 11 H 1S 0.00483 0.00566 -0.13151 -0.27400 -0.00694 96 2S 0.05217 -0.04135 -0.22607 -0.43660 0.02683 97 3PX 0.01545 0.04398 0.01520 0.01689 -0.03095 98 3PY -0.08387 -0.11988 0.34368 0.61800 -0.01778 99 3PZ 0.34366 0.25811 0.10887 0.19316 -0.01166 100 12 H 1S 0.02356 0.04210 -0.13153 -0.27296 0.03339 101 2S 0.09483 0.04145 -0.22605 -0.43626 0.04117 102 3PX 0.02658 0.13357 0.17043 0.29826 -0.01521 103 3PY 0.20706 0.20427 -0.20793 -0.37933 0.02561 104 3PZ 0.19159 0.02018 0.24068 0.43031 -0.06729 105 13 H 1S -0.05119 -0.01774 -0.13154 -0.26842 0.04400 106 2S -0.07518 -0.09471 -0.22604 -0.43464 0.04495 107 3PX -0.17637 -0.02611 0.16442 0.28839 -0.01158 108 3PY -0.17116 -0.18174 -0.03014 -0.05572 -0.00768 109 3PZ -0.11379 0.03771 -0.31979 -0.57021 0.08349 110 14 C 1S 0.01747 0.00391 -0.07190 0.04875 0.06671 111 2S -0.09119 -0.02042 0.66619 -0.37938 -0.51913 112 2PX 0.00226 0.01018 -0.07640 0.04736 0.09369 113 2PY -0.00382 -0.00073 0.01447 -0.02008 0.00325 114 2PZ -0.00947 0.00277 0.15062 -0.14220 -0.18287 115 3S -0.30255 -0.06770 0.12402 -0.32744 -0.44806 116 3PX 0.05471 -0.39081 -0.15909 0.02183 0.13507 117 3PY 0.13082 0.02404 0.03015 -0.04475 0.05095 118 3PZ 0.10179 -0.18115 0.31372 -0.22100 -0.25984 119 4XX 0.07595 0.09081 -0.07309 0.03392 0.00851 120 4YY -0.03457 0.15327 -0.00758 -0.06003 -0.06438 121 4ZZ 0.03786 -0.22636 -0.26935 0.18411 0.27209 122 4XY -0.02226 -0.29133 0.01486 -0.00823 -0.02809 123 4XZ 0.14050 -0.21676 0.15472 -0.16544 -0.20655 124 4YZ 0.08643 -0.14789 -0.02930 0.02215 0.06286 125 15 H 1S 0.02857 -0.04762 -0.13152 0.09039 0.17143 126 2S 0.00001 -0.12285 -0.22606 0.17995 0.26325 127 3PX 0.04580 0.07534 -0.34462 0.24209 0.38154 128 3PY -0.04012 -0.20410 -0.10346 0.06629 0.09462 129 3PZ 0.17270 -0.17571 -0.02722 -0.00511 0.04885 130 16 H 1S 0.01303 0.04603 -0.13152 0.13299 0.17753 131 2S -0.03532 0.09020 -0.22604 0.19511 0.26540 132 3PX -0.16978 0.01278 0.16723 -0.13530 -0.21131 133 3PY -0.07438 0.28161 -0.20844 0.19519 0.22360 134 3PZ -0.00992 0.20733 0.24245 -0.18151 -0.26026 135 17 H 1S -0.00568 0.00962 -0.13154 0.13197 0.13726 136 2S -0.07794 0.00732 -0.22603 0.19474 0.25105 137 3PX -0.06132 0.36031 0.01204 0.00270 0.00103 138 3PY -0.02196 -0.10169 0.34321 -0.29043 -0.33508 139 3PZ -0.05217 0.24098 0.11074 -0.06549 -0.12483 126 127 128 129 130 V V V V V Eigenvalues -- 3.00644 3.22450 3.22451 3.22451 3.24325 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00001 0.00001 -0.00001 3 2PX 0.00366 -0.00052 -0.00387 0.00311 0.00000 4 2PY -0.01239 0.00297 -0.00275 -0.00292 0.00000 5 2PZ 0.02361 -0.00398 -0.00154 -0.00259 0.00000 6 3S -0.00001 -0.00004 -0.00010 -0.00008 0.00014 7 3PX -0.01701 0.00135 0.00999 -0.00799 0.00001 8 3PY 0.05762 -0.00766 0.00707 0.00755 -0.00001 9 3PZ -0.10977 0.01026 0.00396 0.00669 -0.00001 10 4S 0.00005 0.00000 -0.00002 0.00004 -0.00004 11 4PX -0.05530 0.00173 0.01310 -0.01020 0.00008 12 4PY 0.18738 -0.00986 0.00906 0.00996 -0.00015 13 4PZ -0.35698 0.01333 0.00498 0.00869 -0.00018 14 5XX -0.00001 -0.00779 0.07230 -0.01177 -0.00050 15 5YY 0.02782 -0.00126 -0.05497 -0.05175 0.00111 16 5ZZ -0.02779 0.00911 -0.01720 0.06362 -0.00078 17 5XY -0.05512 0.02531 0.03214 -0.02529 0.00124 18 5XZ 0.12312 -0.05673 -0.00028 -0.02848 -0.00145 19 5YZ -0.10196 0.05320 -0.00745 -0.02756 -0.00206 20 2 C 1S -0.10310 0.00515 0.00139 -0.00157 0.00000 21 2S 0.80231 -0.17949 -0.04850 0.05491 -0.00003 22 2PX -0.15528 -0.17895 0.35884 -0.26863 0.34671 23 2PY 0.18480 -0.03290 0.38011 0.22918 0.29013 24 2PZ -0.20417 0.09733 0.07877 0.38666 0.00904 25 3S 0.69248 0.12352 0.03338 -0.03780 0.00003 26 3PX -0.23514 -0.07198 0.27294 -0.21027 0.20991 27 3PY 0.26397 -0.09371 0.25408 0.18600 0.17573 28 3PZ -0.27161 0.15066 0.07846 0.25298 0.00558 29 4XX -0.02430 0.21818 -0.58797 0.05850 -0.52205 30 4YY -0.10953 0.04982 0.49080 0.43840 0.34456 31 4ZZ -0.20032 -0.14402 0.13066 -0.53482 0.17749 32 4XY 0.21148 0.07414 -0.19974 0.12686 -0.18265 33 4XZ -0.24433 0.15370 -0.09166 0.35109 -0.13946 34 4YZ 0.31103 -0.04022 0.17652 0.11163 0.13580 35 3 H 1S -0.23815 0.14403 -0.05935 0.45965 -0.10871 36 2S -0.39727 0.13032 -0.03355 0.31274 -0.08373 37 3PX 0.25775 -0.11830 0.02258 -0.28588 0.07742 38 3PY -0.04227 0.03198 -0.01199 0.04283 -0.00980 39 3PZ -0.51880 0.21254 -0.07299 0.58694 -0.14829 40 4 H 1S -0.25836 -0.17331 0.42918 -0.14598 0.36442 41 2S -0.40445 -0.09182 0.30840 -0.11122 0.28052 42 3PX -0.57135 -0.20736 0.60404 -0.20882 0.53593 43 3PY -0.18878 -0.04763 0.17503 -0.07319 0.15936 44 3PZ -0.04834 -0.03415 0.05174 -0.02558 0.04990 45 5 H 1S -0.25496 -0.00324 -0.37861 -0.30372 -0.25571 46 2S -0.40331 0.02723 -0.25707 -0.22164 -0.19678 47 3PX 0.03531 -0.00596 0.00536 0.02310 0.01523 48 3PY 0.57021 -0.02469 0.51540 0.43098 0.37644 49 3PZ 0.18268 -0.02663 0.15524 0.13016 0.11475 50 6 C 1S 0.01900 -0.00179 0.00359 0.00385 0.00000 51 2S -0.14783 0.06261 -0.12522 -0.13412 0.00002 52 2PX 0.00581 0.06382 0.41061 -0.35366 -0.12694 53 2PY 0.04772 -0.15723 -0.03513 -0.03999 -0.12689 54 2PZ 0.04155 0.48794 0.06243 0.16971 0.41552 55 3S -0.12759 -0.04309 0.08621 0.09226 0.00001 56 3PX 0.01629 0.04434 0.29786 -0.25076 -0.07687 57 3PY 0.04976 -0.15310 0.05513 0.05741 -0.07694 58 3PZ 0.11212 0.33772 0.07030 0.14925 0.25179 59 4XX -0.02279 -0.05559 -0.37998 0.36693 0.13519 60 4YY 0.10958 0.18710 0.12951 0.07680 0.15908 61 4ZZ -0.02523 -0.17476 0.33698 -0.35111 -0.29426 62 4XY -0.00144 -0.20690 -0.30786 0.19410 -0.04550 63 4XZ 0.00715 0.49549 -0.00665 0.23857 0.45107 64 4YZ 0.01616 -0.35549 -0.15379 0.00417 -0.24802 65 7 H 1S 0.07046 0.37283 -0.13251 0.28091 0.36483 66 2S 0.08264 0.25072 -0.07221 0.21877 0.28082 67 3PX -0.08263 -0.24075 0.06363 -0.19202 -0.25124 68 3PY -0.00965 0.06112 -0.02780 0.02963 0.05233 69 3PZ 0.11300 0.46492 -0.15225 0.38795 0.49987 70 8 H 1S 0.01775 -0.41723 -0.24709 0.01903 -0.25599 71 2S 0.06390 -0.30235 -0.15238 0.03538 -0.19709 72 3PX -0.02078 0.29175 0.14500 -0.02008 0.18069 73 3PY 0.06876 -0.35960 -0.20813 0.02257 -0.23146 74 3PZ -0.04209 0.40708 0.21534 -0.04841 0.26310 75 9 H 1S 0.05025 0.05575 0.35687 -0.32421 -0.10888 76 2S 0.07549 0.02878 0.27032 -0.20486 -0.08388 77 3PX 0.11011 0.06247 0.51822 -0.41545 -0.15959 78 3PY 0.03753 0.03016 0.15306 -0.14513 -0.05094 79 3PZ -0.02069 -0.00408 0.04101 -0.04579 -0.00968 80 10 C 1S 0.00768 0.00004 -0.00514 0.00213 0.00000 81 2S -0.05974 -0.00134 0.17902 -0.07435 0.00001 82 2PX -0.02064 0.06072 -0.05734 -0.14027 -0.04381 83 2PY -0.01914 -0.32394 0.15546 0.37975 0.25057 84 2PZ 0.02060 0.43538 0.12803 0.30048 -0.37399 85 3S -0.05159 0.00091 -0.12317 0.05121 0.00001 86 3PX -0.02489 0.04276 0.07394 -0.14849 -0.02657 87 3PY -0.05476 -0.23290 0.14646 0.25832 0.15186 88 3PZ 0.07937 0.31260 0.10177 0.21170 -0.22649 89 4XX 0.04160 0.06471 -0.12695 -0.10730 -0.04783 90 4YY -0.00938 0.01187 0.20145 0.56518 -0.03251 91 4ZZ -0.00735 -0.07565 -0.19814 -0.40649 0.08032 92 4XY 0.00186 -0.22389 0.02019 0.09828 0.18399 93 4XZ 0.03401 0.49473 0.08725 0.21421 -0.42263 94 4YZ 0.00074 -0.46070 0.09012 0.22905 0.36645 95 11 H 1S 0.02500 0.16487 -0.16313 -0.42625 -0.10907 96 2S 0.03214 0.11562 -0.14367 -0.28623 -0.08401 97 3PX 0.00449 -0.01259 -0.00398 0.03934 0.00743 98 3PY -0.04011 -0.22371 0.26055 0.57398 0.16136 99 3PZ -0.04413 -0.08380 0.08082 0.17738 0.04636 100 12 H 1S -0.01083 -0.47778 0.04048 0.07541 0.36460 101 2S 0.01941 -0.33423 -0.00109 0.06499 0.28070 102 3PX -0.02762 0.33338 -0.02496 -0.05032 -0.26611 103 3PY -0.01454 -0.39594 0.00014 0.06722 0.32222 104 3PZ -0.01002 0.45820 -0.01566 -0.09251 -0.37516 105 13 H 1S 0.04180 0.31267 0.15506 0.33731 -0.25555 106 2S 0.03819 0.21909 0.07910 0.24826 -0.19670 107 3PX -0.01699 -0.21296 -0.10218 -0.22530 0.17925 108 3PY 0.03301 0.04566 0.00589 0.03543 -0.02932 109 3PZ 0.06734 0.39714 0.15921 0.44866 -0.34921 110 14 C 1S 0.07642 -0.00339 0.00016 -0.00440 0.00000 111 2S -0.59467 0.11822 -0.00532 0.15356 0.00001 112 2PX 0.11696 0.20709 0.41660 -0.14525 -0.17623 113 2PY -0.03339 -0.35352 0.30182 0.28264 -0.41348 114 2PZ -0.20104 0.13930 0.18226 -0.10042 -0.04968 115 3S -0.51330 -0.08134 0.00365 -0.10571 -0.00003 116 3PX 0.19001 0.11280 0.30089 -0.15097 -0.10671 117 3PY -0.07688 -0.24713 0.21642 0.21177 -0.25036 118 3PZ -0.26676 0.17084 0.12768 0.01983 -0.03012 119 4XX 0.00560 -0.04163 -0.62434 -0.03684 0.42983 120 4YY -0.08786 -0.21843 0.48780 0.15144 -0.45617 121 4ZZ 0.32994 0.17842 0.14020 -0.22067 0.02629 122 4XY -0.01946 -0.24553 -0.27796 0.18248 0.05857 123 4XZ -0.22674 0.20629 0.01756 -0.12594 0.09215 124 4YZ 0.02810 -0.40947 0.06441 0.31133 -0.28081 125 15 H 1S 0.19543 0.10823 0.47023 -0.05226 -0.25559 126 2S 0.30118 0.05630 0.33012 -0.06182 -0.19668 127 3PX 0.42385 0.12590 0.65276 -0.09790 -0.37518 128 3PY 0.15152 0.04485 0.19115 -0.04080 -0.11594 129 3PZ 0.04449 -0.00538 0.04562 -0.02049 -0.02802 130 16 H 1S 0.16289 -0.36475 -0.13370 0.29093 -0.10885 131 2S 0.28960 -0.27477 -0.09272 0.17842 -0.08378 132 3PX -0.18008 0.26143 0.07985 -0.16939 0.07469 133 3PY 0.23609 -0.31864 -0.11997 0.21745 -0.10020 134 3PZ -0.29084 0.36704 0.12815 -0.27657 0.11187 135 17 H 1S 0.19868 0.27792 -0.33746 -0.21084 0.36449 136 2S 0.30240 0.17512 -0.23527 -0.17281 0.28062 137 3PX -0.04048 -0.01114 0.00523 0.02186 -0.01901 138 3PY -0.43447 -0.35441 0.46375 0.32194 -0.53348 139 3PZ -0.13260 -0.13294 0.15000 0.09552 -0.17395 131 132 133 134 135 V V V V V Eigenvalues -- 3.24325 3.25149 3.25149 3.25150 3.34973 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.16243 2 2S 0.00002 -0.00001 -0.00001 -0.00002 -0.63322 3 2PX 0.00000 -0.00001 -0.00001 0.00000 0.00000 4 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 6 3S -0.00016 0.00018 0.00007 0.00014 7.05346 7 3PX -0.00002 0.00005 0.00005 -0.00001 0.00001 8 3PY -0.00002 0.00005 -0.00003 0.00000 0.00000 9 3PZ 0.00000 0.00001 -0.00004 0.00004 0.00000 10 4S 0.00000 -0.00004 0.00001 0.00008 -1.27209 11 4PX -0.00017 0.00031 0.00028 -0.00014 -0.00002 12 4PY -0.00017 0.00036 -0.00018 0.00007 0.00001 13 4PZ -0.00005 0.00010 -0.00033 0.00024 0.00000 14 5XX -0.00122 -0.00006 -0.00004 -0.00006 -2.98902 15 5YY -0.00028 -0.00007 -0.00002 -0.00008 -2.98901 16 5ZZ 0.00171 -0.00008 -0.00004 -0.00006 -2.98900 17 5XY 0.00214 0.00001 0.00002 -0.00002 0.00000 18 5XZ 0.00130 -0.00002 0.00003 -0.00001 0.00000 19 5YZ 0.00004 -0.00003 0.00000 -0.00001 0.00000 20 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03110 21 2S 0.00001 0.00000 -0.00003 -0.00005 -0.04334 22 2PX 0.19895 -0.30747 0.29474 -0.17557 0.03045 23 2PY -0.22746 0.18637 0.33236 -0.18729 -0.03774 24 2PZ -0.33659 0.37689 0.08205 -0.03959 0.04349 25 3S 0.00000 0.00002 0.00004 0.00009 0.18764 26 3PX 0.12054 -0.34651 0.33203 -0.19782 0.10354 27 3PY -0.13774 0.21000 0.37459 -0.21109 -0.12832 28 3PZ -0.20387 0.42474 0.09254 -0.04473 0.14787 29 4XX -0.01179 0.14648 -0.52697 0.30585 -0.11414 30 4YY -0.42636 0.41345 0.44757 -0.24893 -0.07202 31 4ZZ 0.43815 -0.55994 0.07944 -0.05687 -0.03234 32 4XY -0.08296 0.13926 -0.16555 0.09795 -0.11244 33 4XZ -0.29367 0.37751 -0.07728 0.05199 0.12958 34 4YZ -0.10467 0.08930 0.15874 -0.08944 -0.16064 35 3 H 1S -0.35814 0.49803 -0.03261 0.02872 0.06612 36 2S -0.27568 0.46432 -0.03031 0.02669 0.04747 37 3PX 0.24509 -0.31195 -0.01020 -0.00129 -0.05282 38 3PY -0.04474 0.04585 -0.04142 0.02359 0.02544 39 3PZ -0.49215 0.63412 -0.05339 0.04305 0.05373 40 4 H 1S 0.08479 -0.21231 0.39064 -0.22880 0.06614 41 2S 0.06519 -0.19801 0.36411 -0.21331 0.04750 42 3PX 0.12587 -0.27581 0.53703 -0.31460 0.06562 43 3PY 0.03398 -0.11522 0.13802 -0.08069 0.04266 44 3PZ 0.00805 -0.06724 0.03876 -0.02252 -0.01421 45 5 H 1S 0.27334 -0.28571 -0.35803 0.20006 0.06615 46 2S 0.21048 -0.26631 -0.33386 0.18652 0.04751 47 3PX -0.01027 0.05011 -0.01146 0.00889 -0.01774 48 3PY -0.40162 0.39524 0.48458 -0.27040 -0.06197 49 3PZ -0.12611 0.09215 0.15811 -0.08976 -0.04661 50 6 C 1S 0.00000 0.00001 -0.00001 0.00000 -0.03110 51 2S -0.00001 -0.00007 0.00005 -0.00003 -0.04335 52 2PX -0.43348 -0.03649 -0.05252 0.51692 0.00235 53 2PY 0.05334 0.09935 0.12337 0.00136 0.06205 54 2PZ -0.11632 -0.30895 -0.38298 -0.06631 0.01967 55 3S 0.00003 0.00000 -0.00002 -0.00003 0.18764 56 3PX -0.26239 -0.04114 -0.05913 0.58249 0.00802 57 3PY 0.03226 0.11207 0.13895 0.00158 0.21098 58 3PZ -0.07042 -0.34817 -0.43162 -0.07473 0.06690 59 4XX 0.41512 0.02678 0.04052 -0.51932 -0.19221 60 4YY -0.10658 -0.14217 -0.17733 0.04174 0.13364 61 4ZZ -0.30849 0.11540 0.13679 0.47757 -0.15993 62 4XY 0.34827 0.13232 0.16947 -0.36586 0.01434 63 4XZ -0.04215 -0.32271 -0.39863 -0.16843 0.00455 64 4YZ 0.20926 0.23430 0.29261 -0.11166 0.11944 65 7 H 1S 0.08463 -0.25412 -0.31165 -0.29681 0.06615 66 2S 0.06507 -0.23679 -0.29062 -0.27669 0.04752 67 3PX -0.06253 0.18027 0.22016 0.14796 -0.03912 68 3PY 0.01300 -0.04276 -0.05228 -0.03712 -0.02292 69 3PZ 0.11370 -0.31093 -0.38190 -0.39621 0.06537 70 8 H 1S 0.27313 0.28592 0.35797 -0.20011 0.06613 71 2S 0.21022 0.26662 0.33370 -0.18652 0.04749 72 3PX -0.19880 -0.20172 -0.25001 0.08648 -0.04055 73 3PY 0.24613 0.24092 0.30199 -0.17649 0.01870 74 3PZ -0.27734 -0.25848 -0.32505 0.21234 -0.06582 75 9 H 1S -0.35780 -0.03174 -0.04634 0.49696 0.06613 76 2S -0.27543 -0.02950 -0.04328 0.46333 0.04748 77 3PX -0.52454 -0.04236 -0.06200 0.66944 0.07926 78 3PY -0.16244 -0.02441 -0.03400 0.21600 -0.00586 79 3PZ -0.04724 0.02919 0.03730 0.06791 -0.00274 80 10 C 1S 0.00000 -0.00001 0.00000 0.00000 -0.03110 81 2S 0.00001 0.00005 0.00003 0.00002 -0.04336 82 2PX -0.12813 0.00712 0.01879 -0.15447 -0.06215 83 2PY 0.35377 0.05291 -0.17706 0.46315 -0.01875 84 2PZ 0.25147 -0.27115 0.40759 0.17319 -0.00526 85 3S -0.00003 0.00005 0.00000 -0.00003 0.18763 86 3PX -0.07769 0.00813 0.02125 -0.17409 -0.21135 87 3PY 0.21443 0.05963 -0.19959 0.52198 -0.06377 88 3PZ 0.15227 -0.30553 0.45940 0.19517 -0.01794 89 4XX -0.12809 0.00508 0.02377 -0.16392 0.13474 90 4YY 0.49526 -0.14493 0.12580 0.56174 -0.16287 91 4ZZ -0.36719 0.13984 -0.14959 -0.39785 -0.19034 92 4XY 0.09618 0.08253 -0.16759 0.16867 0.11407 93 4XZ 0.17297 -0.29174 0.46008 0.07666 0.03215 94 4YZ 0.22406 0.15416 -0.32282 0.36544 0.00969 95 11 H 1S -0.35840 0.03172 0.04581 -0.49661 0.06613 96 2S -0.27586 0.02946 0.04265 -0.46297 0.04751 97 3PX 0.02458 -0.00233 -0.00434 0.04151 0.02712 98 3PY 0.52527 -0.05168 -0.04702 0.67284 -0.07119 99 3PZ 0.16783 0.01416 -0.06667 0.21015 -0.02287 100 12 H 1S 0.08508 0.21209 -0.39043 0.22882 0.06612 101 2S 0.06553 0.19766 -0.36404 0.21335 0.04749 102 3PX -0.06331 -0.15157 0.27484 -0.14543 -0.00921 103 3PY 0.07824 0.18347 -0.32723 0.15255 0.05791 104 3PZ -0.08397 -0.18623 0.35487 -0.25297 -0.05372 105 13 H 1S 0.27336 -0.24388 0.34460 0.26782 0.06616 106 2S 0.21050 -0.22749 0.32122 0.24968 0.04752 107 3PX -0.19359 0.16640 -0.23764 -0.16619 -0.00783 108 3PY 0.03783 -0.03926 0.06467 -0.01555 0.01631 109 3PZ 0.37203 -0.30205 0.42452 0.34564 0.07748 110 14 C 1S 0.00000 0.00000 0.00001 -0.00001 -0.03110 111 2S 0.00000 0.00001 -0.00010 0.00004 -0.04336 112 2PX 0.36344 0.33590 -0.26174 -0.18660 0.02937 113 2PY -0.17892 -0.33959 -0.27817 -0.27714 -0.00554 114 2PZ 0.20152 0.20298 -0.10607 -0.06799 -0.05787 115 3S 0.00003 -0.00001 0.00000 0.00000 0.18763 116 3PX 0.22022 0.37854 -0.29495 -0.21027 0.09983 117 3PY -0.10831 -0.38274 -0.31340 -0.31241 -0.01887 118 3PZ 0.12209 0.22873 -0.11968 -0.07650 -0.19680 119 4XX -0.29210 -0.17852 0.46290 0.37701 -0.11971 120 4YY 0.03395 -0.12663 -0.39621 -0.35429 -0.19004 121 4ZZ 0.25816 0.30514 -0.06666 -0.02273 0.09127 122 4XY -0.33353 -0.35435 0.16295 0.09970 -0.01597 123 4XZ 0.17842 0.23745 0.01539 0.04017 -0.16628 124 4YZ -0.32919 -0.47700 -0.12841 -0.16424 0.03151 125 15 H 1S 0.27357 0.24354 -0.34447 -0.26802 0.06616 126 2S 0.21062 0.22704 -0.32102 -0.24997 0.04752 127 3PX 0.40341 0.31832 -0.47343 -0.37078 0.06620 128 3PY 0.11757 0.14478 -0.12224 -0.08688 0.02697 129 3PZ 0.03154 0.00935 -0.03296 -0.02761 0.03495 130 16 H 1S -0.35818 -0.49798 0.03257 -0.02853 0.06614 131 2S -0.27573 -0.46426 0.03046 -0.02666 0.04750 132 3PX 0.25567 0.32100 0.00591 0.04044 -0.05363 133 3PY -0.31726 -0.40482 0.06019 0.00444 0.05153 134 3PZ 0.37194 0.48421 -0.02128 0.03626 -0.02819 135 17 H 1S 0.08459 0.25445 0.31196 0.29652 0.06611 136 2S 0.06508 0.23725 0.29094 0.27637 0.04746 137 3PX -0.00018 -0.05197 0.00984 0.00403 -0.01731 138 3PY -0.12467 -0.33379 -0.42435 -0.40216 -0.07755 139 3PZ -0.03813 -0.13864 -0.13127 -0.12752 0.00266 136 137 138 139 V V V V Eigenvalues -- 4.26250 4.27342 4.27342 4.27343 1 1 P 1S 0.01512 0.00000 0.00000 0.00000 2 2S -0.15070 -0.00004 0.00003 0.00000 3 2PX 0.00000 -0.01360 0.00395 0.00156 4 2PY 0.00000 -0.00249 -0.01164 0.00783 5 2PZ 0.00000 0.00344 0.00720 0.01180 6 3S 0.62403 0.00015 -0.00013 0.00000 7 3PX 0.00003 -0.09561 0.02777 0.01099 8 3PY -0.00001 -0.01744 -0.08186 0.05505 9 3PZ 0.00000 0.02424 0.05063 0.08297 10 4S 3.34589 0.00081 -0.00056 0.00008 11 4PX 0.00004 -0.51902 0.15075 0.05969 12 4PY -0.00012 -0.09474 -0.44426 0.29872 13 4PZ 0.00001 0.13155 0.27474 0.45030 14 5XX -0.41861 0.00068 0.00018 -0.00046 15 5YY -0.41861 -0.00021 -0.00021 0.00088 16 5ZZ -0.41861 -0.00079 0.00026 -0.00043 17 5XY 0.00000 0.00043 -0.00038 -0.00014 18 5XZ 0.00000 0.00034 0.00051 0.00048 19 5YZ 0.00000 0.00001 -0.00074 0.00006 20 2 C 1S 0.25149 0.07879 -0.40334 -0.12264 21 2S -1.24974 -0.42531 2.17727 0.66203 22 2PX -0.03779 -0.00871 0.04926 0.01497 23 2PY 0.04684 0.01218 -0.06057 -0.01922 24 2PZ -0.05400 -0.01406 0.07027 0.02067 25 3S -1.65809 -0.39182 2.00530 0.60971 26 3PX -0.25594 -0.09728 0.13334 0.04216 27 3PY 0.31726 0.01296 -0.20265 0.00140 28 3PZ -0.36567 -0.01222 0.19894 0.11401 29 4XX 1.03404 0.34888 -1.68952 -0.51678 30 4YY 1.00732 0.31801 -1.66662 -0.48560 31 4ZZ 0.98216 0.30610 -1.62472 -0.51211 32 4XY 0.07133 0.01237 -0.08960 -0.03452 33 4XZ -0.08222 -0.00978 0.10772 0.02808 34 4YZ 0.10191 0.03253 -0.12795 -0.04002 35 3 H 1S -0.11546 -0.03608 0.20688 0.06705 36 2S 0.01787 0.15355 -0.23416 0.03321 37 3PX 0.08530 0.04143 -0.14518 -0.05177 38 3PY -0.01271 -0.00845 0.04928 -0.00926 39 3PZ -0.17834 -0.01631 0.24666 0.09796 40 4 H 1S -0.11546 -0.04606 0.20569 0.06452 41 2S 0.01791 -0.09599 -0.26329 -0.03127 42 3PX -0.18985 -0.08359 0.26284 0.09685 43 3PY -0.05272 -0.01423 0.10999 0.01548 44 3PZ -0.02045 -0.02634 0.00291 -0.00841 45 5 H 1S -0.11546 -0.03931 0.20916 0.05747 46 2S 0.01790 0.07404 -0.17666 -0.20692 47 3PX 0.00380 0.02618 -0.01798 -0.01486 48 3PY 0.19031 0.04776 -0.28097 -0.04633 49 3PZ 0.05485 0.01357 -0.10759 -0.04901 50 6 C 1S 0.25161 0.05477 0.26402 -0.33340 51 2S -1.25042 -0.29563 -1.42525 1.79978 52 2PX -0.00294 0.00044 -0.00279 0.00307 53 2PY -0.07707 -0.01354 -0.06527 0.08291 54 2PZ -0.02443 -0.00459 -0.02147 0.02561 55 3S -1.65872 -0.27241 -1.31255 1.65756 56 3PX -0.01982 -0.07665 0.01637 0.01581 57 3PY -0.52177 -0.04468 -0.21305 0.23096 58 3PZ -0.16537 0.00943 -0.00710 0.12497 59 4XX 1.08413 0.24377 1.14828 -1.45238 60 4YY 0.87731 0.20451 0.98672 -1.22748 61 4ZZ 1.06362 0.22806 1.12544 -1.43742 62 4XY -0.00911 0.01873 -0.01493 0.00706 63 4XZ -0.00288 0.00692 -0.00176 0.00475 64 4YZ -0.07581 -0.01759 -0.07703 0.06780 65 7 H 1S -0.11552 -0.02388 -0.13274 0.17433 66 2S 0.01796 0.13741 0.22005 -0.11042 67 3PX 0.08799 0.02605 0.07300 -0.12453 68 3PY -0.02298 0.01923 0.01895 0.01472 69 3PZ -0.17609 -0.00796 -0.16186 0.22362 70 8 H 1S -0.11553 -0.02670 -0.14033 0.16786 71 2S 0.01793 0.06636 0.03034 -0.27237 72 3PX 0.09136 0.03586 0.10181 -0.10713 73 3PY -0.11976 -0.00733 -0.12712 0.09773 74 3PZ 0.12881 0.01645 0.14000 -0.17310 75 9 H 1S -0.11553 -0.03385 -0.13392 0.17175 76 2S 0.01799 -0.11225 0.19098 -0.17449 77 3PX -0.18716 -0.05926 -0.18099 0.23771 78 3PY -0.06267 -0.03913 -0.02306 0.05515 79 3PZ -0.01783 -0.01827 -0.02271 0.00005 80 10 C 1S 0.25167 -0.40362 0.03011 0.14149 81 2S -1.25071 2.17887 -0.16256 -0.76378 82 2PX 0.07721 -0.10025 0.00727 0.03537 83 2PY 0.02330 -0.03037 0.00311 0.01015 84 2PZ 0.00656 -0.00885 0.00013 0.00218 85 3S -1.65893 2.00656 -0.14963 -0.70345 86 3PX 0.52266 -0.30278 0.03880 0.08840 87 3PY 0.15766 -0.08237 -0.05949 0.06759 88 3PZ 0.04440 -0.00022 0.04147 0.07226 89 4XX 0.87683 -1.49604 0.11920 0.51619 90 4YY 1.06574 -1.73185 0.11940 0.61660 91 4ZZ 1.08317 -1.75654 0.13324 0.61449 92 4XY -0.07241 0.09342 -0.02330 -0.02485 93 4XZ -0.02040 0.03307 0.01068 0.00858 94 4YZ -0.00616 0.00962 -0.00325 0.00295 95 11 H 1S -0.11555 0.20622 -0.01141 -0.07693 96 2S 0.01805 -0.25447 0.11826 -0.02727 97 3PX 0.01336 0.02309 -0.02138 0.01457 98 3PY 0.18855 -0.27051 0.00617 0.12223 99 3PZ 0.05967 -0.09256 -0.01520 0.02379 100 12 H 1S -0.11555 0.20657 -0.02129 -0.07382 101 2S 0.01798 -0.24557 -0.12886 0.05090 102 3PX 0.09784 -0.10525 0.04460 0.05189 103 3PY -0.11160 0.17785 -0.01405 -0.07809 104 3PZ 0.13140 -0.20131 0.03465 0.05742 105 13 H 1S -0.11556 0.20941 -0.01372 -0.06735 106 2S 0.01799 -0.17468 0.06100 0.21277 107 3PX 0.09457 -0.11994 -0.00896 0.00526 108 3PY -0.01486 0.03123 0.01569 -0.02450 109 3PZ -0.17358 0.27543 -0.02009 -0.07829 110 14 C 1S 0.25152 0.27030 0.10904 0.31458 111 2S -1.24990 -1.45911 -0.58861 -1.69818 112 2PX -0.03644 -0.03105 -0.01320 -0.03737 113 2PY 0.00690 0.00624 0.00327 0.00650 114 2PZ 0.07186 0.06288 0.02494 0.07262 115 3S -1.65823 -1.34391 -0.54201 -1.56401 116 3PX -0.24677 -0.14743 -0.00708 -0.07501 117 3PY 0.04675 -0.00012 -0.05922 0.05929 118 3PZ 0.48664 0.16104 0.09711 0.23055 119 4XX 1.03767 1.15197 0.45333 1.31435 120 4YY 1.08235 1.17293 0.46963 1.37301 121 4ZZ 0.90385 1.01305 0.42355 1.19749 122 4XY 0.01013 0.01172 0.00935 0.00535 123 4XZ 0.10550 0.08046 0.04245 0.11052 124 4YZ -0.01999 -0.02100 -0.02503 -0.01010 125 15 H 1S -0.11547 -0.14351 -0.05503 -0.15799 126 2S 0.01792 0.03441 0.08533 0.26654 127 3PX -0.18982 -0.20934 -0.07410 -0.19095 128 3PY -0.05580 -0.06318 -0.00324 -0.07368 129 3PZ -0.01005 -0.01447 -0.02264 -0.05319 130 16 H 1S -0.11548 -0.13640 -0.06146 -0.16190 131 2S 0.01788 0.21309 -0.07514 0.16867 132 3PX 0.08854 0.11356 0.04294 0.11049 133 3PY -0.11291 -0.10309 -0.05089 -0.14993 134 3PZ 0.13662 0.10335 0.08600 0.13427 135 17 H 1S -0.11548 -0.13674 -0.05158 -0.16503 136 2S 0.01791 0.20415 0.17211 0.09066 137 3PX 0.00414 0.03438 0.00381 0.00426 138 3PY 0.18711 0.17928 0.06227 0.23582 139 3PZ 0.06498 0.03856 -0.01357 0.06508 Density Matrix: 1 2 3 4 5 1 1 P 1S 2.14474 2 2S -0.57563 2.28869 3 2PX 0.00000 0.00000 2.04479 4 2PY 0.00000 0.00000 0.00000 2.04480 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.04480 6 3S -0.00598 -0.25280 0.00000 -0.00001 0.00000 7 3PX 0.00000 0.00000 -0.13836 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.13837 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.13837 10 4S 0.04501 -0.15508 -0.00001 0.00003 -0.00001 11 4PX 0.00000 0.00000 -0.05600 0.00001 0.00001 12 4PY 0.00000 0.00001 0.00000 -0.05600 0.00002 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.05600 14 5XX 0.02824 -0.03422 -0.01890 -0.01133 -0.00302 15 5YY 0.02824 -0.03422 0.00319 0.01807 0.01357 16 5ZZ 0.02824 -0.03422 0.01571 -0.00674 -0.01055 17 5XY 0.00000 0.00000 -0.01308 0.00368 -0.00512 18 5XZ 0.00000 0.00000 -0.00349 -0.00512 0.01814 19 5YZ 0.00000 0.00000 -0.00512 0.01567 -0.00778 20 2 C 1S -0.00233 0.01052 -0.01195 0.01481 -0.01707 21 2S 0.00378 -0.01728 0.02245 -0.02783 0.03207 22 2PX 0.00921 -0.04088 0.02270 -0.04195 0.04836 23 2PY -0.01142 0.05067 -0.04195 0.04086 -0.05993 24 2PZ 0.01316 -0.05841 0.04835 -0.05994 0.05794 25 3S 0.00357 -0.01016 0.03186 -0.03950 0.04552 26 3PX 0.00237 -0.01120 0.01272 -0.01964 0.02263 27 3PY -0.00293 0.01388 -0.01964 0.02122 -0.02806 28 3PZ 0.00338 -0.01601 0.02263 -0.02806 0.02921 29 4XX -0.00008 0.00027 -0.00253 -0.00012 0.00000 30 4YY 0.00014 -0.00098 0.00089 0.00204 0.00136 31 4ZZ 0.00036 -0.00216 0.00180 -0.00212 -0.00112 32 4XY -0.00061 0.00334 -0.00067 0.00146 -0.00328 33 4XZ 0.00070 -0.00384 0.00061 -0.00328 0.00251 34 4YZ -0.00087 0.00476 -0.00328 0.00218 -0.00298 35 3 H 1S -0.00308 0.01281 -0.00750 0.00862 -0.00853 36 2S -0.00481 0.01781 -0.00656 0.01276 -0.02433 37 3PX 0.00023 -0.00097 0.00061 -0.00084 0.00100 38 3PY -0.00017 0.00085 -0.00064 0.00080 -0.00113 39 3PZ -0.00005 -0.00025 0.00036 -0.00062 0.00100 40 4 H 1S -0.00308 0.01281 -0.00549 0.00891 -0.00968 41 2S -0.00481 0.01781 -0.02027 0.01077 -0.01646 42 3PX -0.00011 0.00007 0.00051 -0.00024 0.00041 43 3PY -0.00022 0.00100 -0.00085 0.00086 -0.00110 44 3PZ 0.00015 -0.00085 0.00094 -0.00089 0.00104 45 5 H 1S -0.00308 0.01281 -0.00691 0.00714 -0.01022 46 2S -0.00481 0.01780 -0.01061 0.02288 -0.01270 47 3PX 0.00013 -0.00066 0.00049 -0.00080 0.00076 48 3PY 0.00008 0.00008 -0.00039 0.00077 -0.00047 49 3PZ 0.00024 -0.00113 0.00087 -0.00119 0.00115 50 6 C 1S -0.00233 0.01052 -0.00093 -0.02436 -0.00772 51 2S 0.00378 -0.01728 0.00174 0.04576 0.01450 52 2PX 0.00071 -0.00317 -0.01094 0.00535 0.00169 53 2PY 0.01877 -0.08333 0.00535 0.12945 0.04457 54 2PZ 0.00595 -0.02641 0.00170 0.04456 0.00299 55 3S 0.00357 -0.01016 0.00247 0.06493 0.02059 56 3PX 0.00018 -0.00087 -0.00303 0.00250 0.00080 57 3PY 0.00482 -0.02283 0.00250 0.06268 0.02087 58 3PZ 0.00153 -0.00724 0.00080 0.02086 0.00348 59 4XX -0.00051 0.00258 -0.00047 -0.00327 -0.00103 60 4YY 0.00125 -0.00708 0.00042 0.00550 0.00335 61 4ZZ -0.00033 0.00162 0.00006 -0.00190 -0.00222 62 4XY 0.00008 -0.00043 -0.00290 0.00051 0.00014 63 4XZ 0.00002 -0.00013 -0.00091 0.00014 0.00011 64 4YZ 0.00065 -0.00354 0.00014 0.00415 -0.00132 65 7 H 1S -0.00308 0.01281 -0.00117 -0.01385 -0.00316 66 2S -0.00481 0.01781 0.00355 -0.02317 -0.01576 67 3PX 0.00012 -0.00038 -0.00001 0.00035 0.00004 68 3PY 0.00022 -0.00123 -0.00004 0.00219 0.00094 69 3PZ -0.00014 0.00025 -0.00011 0.00021 0.00023 70 8 H 1S -0.00308 0.01281 -0.00120 -0.01315 -0.00538 71 2S -0.00481 0.01781 0.00372 -0.02800 -0.00056 72 3PX 0.00012 -0.00040 -0.00001 0.00032 0.00017 73 3PY 0.00010 -0.00087 -0.00010 0.00209 0.00037 74 3PZ 0.00024 -0.00091 0.00007 0.00109 0.00033 75 9 H 1S -0.00308 0.01281 0.00083 -0.01356 -0.00431 76 2S -0.00481 0.01781 -0.01017 -0.02515 -0.00786 77 3PX -0.00022 0.00066 0.00012 -0.00043 -0.00014 78 3PY 0.00017 -0.00108 0.00038 0.00214 0.00069 79 3PZ 0.00006 -0.00035 0.00012 0.00070 0.00016 80 10 C 1S -0.00233 0.01052 0.02440 0.00736 0.00207 81 2S 0.00378 -0.01728 -0.04583 -0.01383 -0.00390 82 2PX -0.01880 0.08347 0.12992 0.04256 0.01199 83 2PY -0.00567 0.02518 0.04256 0.00170 0.00362 84 2PZ -0.00160 0.00709 0.01199 0.00362 -0.01012 85 3S 0.00357 -0.01016 -0.06504 -0.01963 -0.00553 86 3PX -0.00483 0.02287 0.06290 0.01993 0.00561 87 3PY -0.00146 0.00690 0.01992 0.00289 0.00169 88 3PZ -0.00041 0.00195 0.00561 0.00170 -0.00264 89 4XX 0.00126 -0.00712 -0.00556 -0.00320 -0.00090 90 4YY -0.00035 0.00171 0.00200 0.00222 0.00028 91 4ZZ -0.00050 0.00253 0.00323 0.00088 0.00059 92 4XY 0.00062 -0.00338 -0.00395 0.00143 -0.00044 93 4XZ 0.00017 -0.00095 -0.00111 -0.00044 0.00286 94 4YZ 0.00005 -0.00029 -0.00044 0.00025 0.00075 95 11 H 1S -0.00308 0.01281 0.01394 0.00286 0.00076 96 2S -0.00481 0.01780 0.02273 0.01605 0.00484 97 3PX -0.00023 0.00127 0.00221 0.00093 0.00027 98 3PY 0.00016 -0.00032 0.00013 0.00023 0.00009 99 3PZ 0.00005 -0.00011 0.00002 0.00008 -0.00003 100 12 H 1S -0.00308 0.01281 0.01333 0.00505 0.00024 101 2S -0.00481 0.01780 0.02694 0.00109 0.00842 102 3PX -0.00013 0.00095 0.00211 0.00040 0.00040 103 3PY -0.00021 0.00082 0.00102 0.00028 0.00006 104 3PZ 0.00014 -0.00039 -0.00013 -0.00015 0.00003 105 13 H 1S -0.00308 0.01281 0.01335 0.00434 0.00246 106 2S -0.00481 0.01781 0.02678 0.00591 -0.00677 107 3PX -0.00013 0.00096 0.00211 0.00058 -0.00013 108 3PY -0.00009 0.00046 0.00077 0.00016 0.00001 109 3PZ -0.00024 0.00077 0.00066 0.00023 0.00014 110 14 C 1S -0.00233 0.01052 -0.01152 0.00218 0.02272 111 2S 0.00378 -0.01728 0.02164 -0.00410 -0.04268 112 2PX 0.00888 -0.03942 0.02032 -0.00596 -0.06204 113 2PY -0.00168 0.00747 -0.00596 -0.01001 0.01175 114 2PZ -0.01751 0.07772 -0.06203 0.01175 0.11119 115 3S 0.00357 -0.01016 0.03073 -0.00581 -0.06057 116 3PX 0.00228 -0.01079 0.01161 -0.00279 -0.02904 117 3PY -0.00043 0.00205 -0.00279 -0.00260 0.00550 118 3PZ -0.00450 0.02130 -0.02904 0.00550 0.05414 119 4XX -0.00011 0.00043 -0.00256 -0.00008 0.00015 120 4YY -0.00049 0.00252 -0.00143 0.00087 0.00299 121 4ZZ 0.00103 -0.00583 0.00414 -0.00082 -0.00345 122 4XY -0.00009 0.00047 -0.00017 -0.00124 0.00057 123 4XZ -0.00090 0.00493 -0.00064 0.00057 0.00520 124 4YZ 0.00017 -0.00093 0.00057 0.00264 -0.00102 125 15 H 1S -0.00308 0.01281 -0.00525 0.00166 0.01315 126 2S -0.00481 0.01781 -0.01988 -0.00081 0.02005 127 3PX -0.00012 0.00010 0.00048 0.00005 -0.00045 128 3PY -0.00009 0.00033 -0.00014 -0.00002 0.00035 129 3PZ -0.00024 0.00127 -0.00124 0.00013 0.00195 130 16 H 1S -0.00308 0.01280 -0.00728 0.00208 0.01208 131 2S -0.00481 0.01780 -0.00601 -0.00366 0.02736 132 3PX 0.00023 -0.00096 0.00057 -0.00011 -0.00128 133 3PY -0.00016 0.00055 -0.00031 0.00004 0.00045 134 3PZ -0.00006 0.00071 -0.00064 -0.00006 0.00180 135 17 H 1S -0.00308 0.01281 -0.00666 -0.00011 0.01260 136 2S -0.00480 0.01780 -0.01021 0.01131 0.02378 137 3PX 0.00012 -0.00064 0.00046 -0.00021 -0.00106 138 3PY 0.00021 -0.00059 0.00018 0.00011 -0.00028 139 3PZ -0.00015 0.00099 -0.00091 0.00046 0.00184 6 7 8 9 10 6 3S 0.91171 7 3PX 0.00000 0.51055 8 3PY 0.00003 0.00000 0.51056 9 3PZ 0.00000 0.00001 0.00001 0.51057 10 4S 0.23765 0.00003 -0.00007 0.00003 0.08836 11 4PX 0.00000 0.08809 -0.00002 -0.00003 0.00001 12 4PY -0.00002 0.00001 0.08809 -0.00004 -0.00002 13 4PZ 0.00000 0.00001 0.00001 0.08807 0.00001 14 5XX -0.01165 0.05336 0.03199 0.00854 -0.00200 15 5YY -0.01165 -0.00900 -0.05101 -0.03832 -0.00200 16 5ZZ -0.01165 -0.04435 0.01903 0.02979 -0.00201 17 5XY 0.00000 0.03693 -0.01040 0.01447 0.00000 18 5XZ 0.00000 0.00985 0.01446 -0.05122 0.00000 19 5YZ 0.00000 0.01446 -0.04425 0.02197 0.00001 20 2 C 1S -0.01632 0.02681 -0.03323 0.03830 0.03153 21 2S 0.02116 -0.05330 0.06606 -0.07614 -0.03145 22 2PX 0.09008 -0.06523 0.10591 -0.12208 0.03059 23 2PY -0.11165 0.10591 -0.11106 0.15130 -0.03790 24 2PZ 0.12869 -0.12207 0.15131 -0.15419 0.04371 25 3S -0.00082 -0.06385 0.07915 -0.09122 -0.03850 26 3PX 0.02744 -0.03569 0.04890 -0.05636 0.00824 27 3PY -0.03400 0.04891 -0.05686 0.06987 -0.01020 28 3PZ 0.03920 -0.05635 0.06988 -0.07677 0.01178 29 4XX -0.00089 0.00608 -0.00016 0.00119 0.00023 30 4YY 0.00194 -0.00120 -0.00510 -0.00228 0.00106 31 4ZZ 0.00460 -0.00358 0.00364 0.00294 0.00185 32 4XY -0.00754 0.00235 -0.00343 0.00680 -0.00224 33 4XZ 0.00870 -0.00155 0.00680 -0.00618 0.00258 34 4YZ -0.01078 0.00680 -0.00555 0.00674 -0.00319 35 3 H 1S -0.03421 0.01851 -0.02360 0.02858 -0.02594 36 2S -0.03341 0.01547 -0.02871 0.05297 -0.01629 37 3PX 0.00246 -0.00140 0.00254 -0.00336 0.00141 38 3PY -0.00228 0.00182 -0.00220 0.00395 -0.00082 39 3PZ 0.00100 -0.00104 0.00210 -0.00362 -0.00097 40 4 H 1S -0.03421 0.02047 -0.02332 0.02746 -0.02594 41 2S -0.03341 0.04377 -0.02462 0.03672 -0.01629 42 3PX 0.00016 -0.00189 0.00085 -0.00157 -0.00132 43 3PY -0.00261 0.00308 -0.00225 0.00345 -0.00122 44 3PZ 0.00233 -0.00351 0.00267 -0.00307 0.00060 45 5 H 1S -0.03421 0.01909 -0.02506 0.02692 -0.02592 46 2S -0.03341 0.02383 -0.04962 0.02898 -0.01628 47 3PX 0.00178 -0.00126 0.00288 -0.00230 0.00060 48 3PY -0.00057 0.00138 -0.00282 0.00156 0.00119 49 3PZ 0.00296 -0.00268 0.00419 -0.00313 0.00135 50 6 C 1S -0.01632 0.00208 0.05465 0.01732 0.03151 51 2S 0.02115 -0.00413 -0.10863 -0.03443 -0.03142 52 2PX 0.00697 0.01970 -0.01350 -0.00427 0.00242 53 2PY 0.18356 -0.01350 -0.33472 -0.11252 0.06242 54 2PZ 0.05818 -0.00428 -0.11250 -0.01546 0.01978 55 3S -0.00083 -0.00495 -0.13012 -0.04128 -0.03848 56 3PX 0.00213 0.00353 -0.00623 -0.00198 0.00066 57 3PY 0.05590 -0.00622 -0.16011 -0.05198 0.01683 58 3PZ 0.01772 -0.00199 -0.05195 -0.01270 0.00533 59 4XX -0.00613 0.00181 0.00856 0.00268 -0.00133 60 4YY 0.01573 -0.00092 -0.01151 -0.00685 0.00516 61 4ZZ -0.00396 -0.00079 0.00561 0.00502 -0.00068 62 4XY 0.00096 0.00571 -0.00122 -0.00005 0.00029 63 4XZ 0.00031 0.00177 -0.00005 -0.00107 0.00009 64 4YZ 0.00801 -0.00005 -0.00923 0.00231 0.00238 65 7 H 1S -0.03421 0.00085 0.03913 0.01362 -0.02593 66 2S -0.03341 -0.00718 0.05175 0.03377 -0.01629 67 3PX 0.00087 0.00033 -0.00095 -0.00008 0.00092 68 3PY 0.00337 0.00045 -0.00675 -0.00367 0.00092 69 3PZ -0.00034 0.00046 -0.00101 -0.00079 -0.00138 70 8 H 1S -0.03421 0.00083 0.03982 0.01143 -0.02593 71 2S -0.03342 -0.00751 0.06171 0.00239 -0.01630 72 3PX 0.00090 0.00032 -0.00084 -0.00049 0.00095 73 3PY 0.00256 0.00067 -0.00697 -0.00071 -0.00004 74 3PZ 0.00221 -0.00012 -0.00333 -0.00056 0.00164 75 9 H 1S -0.03420 0.00282 0.03941 0.01248 -0.02597 76 2S -0.03340 0.02114 0.05584 0.01748 -0.01632 77 3PX -0.00143 -0.00016 0.00099 0.00032 -0.00182 78 3PY 0.00304 -0.00192 -0.00680 -0.00229 0.00053 79 3PZ 0.00098 -0.00060 -0.00232 -0.00025 0.00019 80 10 C 1S -0.01632 -0.05474 -0.01652 -0.00465 0.03152 81 2S 0.02116 0.10881 0.03283 0.00925 -0.03143 82 2PX -0.18389 -0.33590 -0.10746 -0.03028 -0.06249 83 2PY -0.05548 -0.10745 -0.01221 -0.00913 -0.01886 84 2PZ -0.01563 -0.03027 -0.00914 0.01765 -0.00528 85 3S -0.00082 0.13034 0.03936 0.01109 -0.03849 86 3PX -0.05601 -0.16067 -0.04963 -0.01399 -0.01684 87 3PY -0.01690 -0.04962 -0.01121 -0.00421 -0.00508 88 3PZ -0.00477 -0.01398 -0.00423 0.00256 -0.00142 89 4XX 0.01581 0.01167 0.00646 0.00181 0.00518 90 4YY -0.00416 -0.00564 -0.00536 -0.00132 -0.00074 91 4ZZ -0.00600 -0.00869 -0.00190 -0.00072 -0.00129 92 4XY 0.00765 0.00872 -0.00234 0.00112 0.00227 93 4XZ 0.00215 0.00244 0.00112 -0.00586 0.00064 94 4YZ 0.00065 0.00112 -0.00116 -0.00093 0.00019 95 11 H 1S -0.03421 -0.03912 -0.01313 -0.00374 -0.02593 96 2S -0.03341 -0.05084 -0.03432 -0.01033 -0.01629 97 3PX -0.00346 -0.00677 -0.00366 -0.00108 -0.00102 98 3PY 0.00050 -0.00076 -0.00081 -0.00040 0.00152 99 3PZ 0.00020 -0.00016 -0.00037 0.00037 0.00049 100 12 H 1S -0.03421 -0.03973 -0.01098 -0.00425 -0.02593 101 2S -0.03341 -0.05954 -0.00344 -0.01770 -0.01629 102 3PX -0.00275 -0.00692 -0.00089 -0.00180 -0.00018 103 3PY -0.00201 -0.00311 -0.00041 -0.00030 -0.00145 104 3PZ 0.00080 0.00014 0.00047 0.00012 0.00121 105 13 H 1S -0.03421 -0.03970 -0.01167 -0.00208 -0.02596 106 2S -0.03341 -0.05920 -0.01339 0.01363 -0.01631 107 3PX -0.00278 -0.00691 -0.00182 0.00109 -0.00021 108 3PY -0.00120 -0.00250 -0.00018 0.00016 -0.00049 109 3PZ -0.00176 -0.00177 -0.00064 -0.00012 -0.00182 110 14 C 1S -0.01632 0.02585 -0.00490 -0.05097 0.03152 111 2S 0.02115 -0.05137 0.00974 0.10133 -0.03144 112 2PX 0.08686 -0.05920 0.01505 0.15664 0.02949 113 2PY -0.01643 0.01504 0.01736 -0.02966 -0.00564 114 2PZ -0.17123 0.15660 -0.02967 -0.28863 -0.05820 115 3S -0.00083 -0.06158 0.01165 0.12138 -0.03849 116 3PX 0.02644 -0.03293 0.00694 0.07231 0.00793 117 3PY -0.00502 0.00695 0.00245 -0.01370 -0.00153 118 3PZ -0.05216 0.07232 -0.01369 -0.13884 -0.01569 119 4XX -0.00126 0.00612 0.00055 -0.00157 0.00012 120 4YY -0.00598 0.00343 -0.00258 -0.00800 -0.00129 121 4ZZ 0.01289 -0.00829 0.00181 0.00710 0.00431 122 4XY -0.00107 0.00100 0.00198 -0.00090 -0.00032 123 4XZ -0.01115 0.00208 -0.00090 -0.01155 -0.00331 124 4YZ 0.00211 -0.00090 -0.00535 0.00246 0.00063 125 15 H 1S -0.03422 0.01979 -0.00309 -0.03628 -0.02591 126 2S -0.03343 0.04289 0.00131 -0.04506 -0.01628 127 3PX 0.00009 -0.00177 -0.00023 0.00170 -0.00134 128 3PY -0.00079 0.00046 0.00037 -0.00102 -0.00066 129 3PZ -0.00341 0.00456 -0.00022 -0.00581 -0.00117 130 16 H 1S -0.03421 0.01780 -0.00268 -0.03732 -0.02593 131 2S -0.03341 0.01426 0.00720 -0.06012 -0.01629 132 3PX 0.00243 -0.00129 0.00014 0.00413 0.00142 133 3PY -0.00126 0.00085 0.00019 -0.00126 -0.00122 134 3PZ -0.00218 0.00181 0.00059 -0.00611 0.00028 135 17 H 1S -0.03420 0.01840 -0.00483 -0.03680 -0.02597 136 2S -0.03339 0.02293 -0.02368 -0.05275 -0.01631 137 3PX 0.00172 -0.00114 0.00098 0.00345 0.00058 138 3PY 0.00125 -0.00042 -0.00021 0.00052 0.00176 139 3PZ -0.00278 0.00291 -0.00213 -0.00587 -0.00043 11 12 13 14 15 11 4PX 0.04360 12 4PY -0.00001 0.04360 13 4PZ 0.00000 -0.00001 0.04359 14 5XX -0.00051 -0.00030 -0.00008 0.01456 15 5YY 0.00009 0.00049 0.00037 -0.00679 0.01500 16 5ZZ 0.00042 -0.00019 -0.00029 -0.00485 -0.00529 17 5XY -0.00036 0.00010 -0.00014 0.00366 -0.00074 18 5XZ -0.00009 -0.00013 0.00049 0.00115 0.00236 19 5YZ -0.00014 0.00042 -0.00021 -0.00095 0.00267 20 2 C 1S -0.00558 0.00691 -0.00797 0.00191 -0.00082 21 2S 0.00574 -0.00711 0.00820 -0.00400 0.00120 22 2PX 0.03736 0.03278 -0.03781 -0.02965 0.00800 23 2PY 0.03281 0.02317 0.04683 -0.00441 0.02676 24 2PZ -0.03778 0.04688 0.00982 -0.00059 0.01461 25 3S 0.01442 -0.01786 0.02060 -0.00608 0.00154 26 3PX 0.01579 0.01097 -0.01265 -0.01414 0.00443 27 3PY 0.01098 0.01104 0.01568 -0.00071 0.01222 28 3PZ -0.01264 0.01570 0.00657 0.00016 0.00669 29 4XX -0.00097 -0.00105 -0.00073 0.00168 -0.00118 30 4YY -0.00050 0.00134 0.00037 -0.00074 0.00182 31 4ZZ 0.00042 0.00102 -0.00115 -0.00077 -0.00075 32 4XY -0.00101 -0.00075 0.00178 0.00093 -0.00023 33 4XZ -0.00108 0.00178 0.00031 0.00040 0.00027 34 4YZ 0.00178 0.00019 0.00138 0.00013 0.00070 35 3 H 1S 0.03140 -0.02061 -0.01436 -0.00965 -0.00803 36 2S 0.02140 -0.01448 -0.00840 -0.00622 -0.00750 37 3PX -0.00007 0.00123 -0.00076 -0.00031 0.00031 38 3PY 0.00061 0.00031 0.00119 -0.00008 0.00043 39 3PZ 0.00123 -0.00039 -0.00074 -0.00054 -0.00006 40 4 H 1S -0.02288 -0.02847 0.01682 0.01923 -0.01078 41 2S -0.01432 -0.01965 0.01212 0.01696 -0.00863 42 3PX -0.00068 -0.00122 0.00042 0.00031 -0.00037 43 3PY 0.00068 -0.00002 0.00127 0.00020 0.00033 44 3PZ -0.00124 0.00061 0.00021 0.00004 0.00020 45 5 H 1S 0.01536 0.01948 0.03165 -0.00607 0.02144 46 2S 0.01085 0.01191 0.02187 -0.00553 0.01749 47 3PX 0.00064 0.00090 -0.00069 -0.00051 0.00010 48 3PY -0.00040 -0.00080 -0.00119 0.00021 -0.00055 49 3PZ -0.00102 0.00106 -0.00034 0.00009 -0.00007 50 6 C 1S -0.00044 -0.01137 -0.00360 0.00697 -0.01413 51 2S 0.00046 0.01170 0.00370 -0.01366 0.02663 52 2PX 0.06366 -0.00419 -0.00133 -0.00938 0.00413 53 2PY -0.00416 -0.04609 -0.03485 -0.02803 0.03792 54 2PZ -0.00133 -0.03485 0.05280 -0.00868 0.02986 55 3S 0.00113 0.02938 0.00929 -0.02019 0.03870 56 3PX 0.02460 -0.00140 -0.00045 -0.00240 0.00201 57 3PY -0.00139 -0.01214 -0.01168 -0.01554 0.02263 58 3PZ -0.00045 -0.01166 0.02096 -0.00491 0.01626 59 4XX -0.00208 0.00050 0.00023 0.00155 -0.00157 60 4YY 0.00008 -0.00272 -0.00092 -0.00105 0.00144 61 4ZZ 0.00192 0.00007 0.00001 0.00020 -0.00137 62 4XY 0.00024 0.00008 -0.00075 0.00067 -0.00023 63 4XZ 0.00016 -0.00075 0.00221 0.00021 0.00073 64 4YZ -0.00075 -0.00117 -0.00026 -0.00054 0.00052 65 7 H 1S 0.01849 0.02519 -0.02532 -0.00172 -0.00904 66 2S 0.01222 0.01808 -0.01619 0.00016 -0.01204 67 3PX 0.00070 -0.00089 0.00054 -0.00007 0.00014 68 3PY 0.00030 -0.00082 -0.00135 -0.00056 0.00076 69 3PZ 0.00101 0.00093 -0.00038 -0.00036 0.00044 70 8 H 1S 0.01914 0.00610 0.03484 -0.00155 0.00949 71 2S 0.01265 0.00552 0.02340 0.00039 0.00187 72 3PX 0.00067 -0.00044 -0.00098 -0.00007 -0.00030 73 3PY 0.00086 -0.00087 0.00098 -0.00067 0.00128 74 3PZ -0.00066 -0.00127 -0.00029 -0.00003 0.00003 75 9 H 1S -0.03578 0.01737 0.00591 0.00843 -0.00215 76 2S -0.02349 0.01293 0.00436 0.01178 -0.00722 77 3PX -0.00077 0.00122 0.00041 0.00001 0.00030 78 3PY -0.00127 -0.00071 -0.00058 -0.00058 0.00086 79 3PZ -0.00038 -0.00061 0.00098 -0.00018 0.00058 80 10 C 1S 0.01139 0.00343 0.00096 -0.01420 0.00507 81 2S -0.01172 -0.00353 -0.00099 0.02676 -0.01003 82 2PX -0.04645 -0.03328 -0.00938 -0.03861 0.01590 83 2PY -0.03329 0.05380 -0.00284 -0.02800 0.02520 84 2PZ -0.00937 -0.00284 0.06302 -0.00783 0.00604 85 3S -0.02943 -0.00887 -0.00249 0.03890 -0.01489 86 3PX -0.01226 -0.01114 -0.00314 -0.02292 0.00941 87 3PY -0.01115 0.02129 -0.00095 -0.01550 0.01189 88 3PZ -0.00314 -0.00095 0.02437 -0.00436 0.00135 89 4XX 0.00266 0.00108 0.00033 0.00132 -0.00117 90 4YY -0.00059 0.00092 0.00155 -0.00185 0.00172 91 4ZZ 0.00008 -0.00136 -0.00169 -0.00098 -0.00005 92 4XY 0.00135 -0.00034 -0.00032 0.00081 -0.00014 93 4XZ 0.00040 -0.00032 0.00043 0.00026 0.00027 94 4YZ -0.00032 0.00182 -0.00147 -0.00039 0.00073 95 11 H 1S -0.02715 0.02821 0.00923 -0.01058 0.01508 96 2S -0.01936 0.01811 0.00595 -0.01306 0.01530 97 3PX -0.00088 -0.00130 -0.00039 -0.00076 0.00034 98 3PY 0.00119 -0.00061 -0.00058 -0.00032 -0.00010 99 3PZ 0.00040 -0.00055 0.00099 -0.00008 -0.00007 100 12 H 1S -0.01047 -0.03100 0.02338 0.00477 -0.00548 101 2S -0.00839 -0.02086 0.01526 -0.00195 -0.00171 102 3PX -0.00077 0.00062 -0.00121 -0.00109 0.00056 103 3PY -0.00129 0.00001 0.00056 -0.00020 0.00023 104 3PZ 0.00045 0.00122 0.00026 -0.00054 0.00039 105 13 H 1S -0.01113 -0.01191 -0.03675 0.00409 -0.00507 106 2S -0.00883 -0.00829 -0.02432 -0.00248 -0.00394 107 3PX -0.00076 -0.00022 0.00135 -0.00107 0.00044 108 3PY -0.00081 0.00093 -0.00006 -0.00049 0.00042 109 3PZ -0.00110 -0.00075 -0.00067 0.00034 -0.00018 110 14 C 1S -0.00537 0.00103 0.01061 0.00227 0.00683 111 2S 0.00552 -0.00106 -0.01092 -0.00469 -0.01339 112 2PX 0.03923 0.00464 0.04850 -0.02965 -0.00992 113 2PY 0.00467 0.06294 -0.00919 -0.00390 0.01272 114 2PZ 0.04853 -0.00916 -0.03181 -0.00006 0.02657 115 3S 0.01387 -0.00265 -0.02742 -0.00708 -0.01980 116 3PX 0.01642 0.00155 0.01623 -0.01418 -0.00680 117 3PY 0.00157 0.02435 -0.00308 -0.00040 0.00453 118 3PZ 0.01625 -0.00306 -0.00736 0.00053 0.01422 119 4XX -0.00094 -0.00133 -0.00004 0.00168 -0.00031 120 4YY 0.00124 0.00173 -0.00005 -0.00058 0.00166 121 4ZZ -0.00131 -0.00020 0.00209 -0.00089 -0.00066 122 4XY -0.00151 0.00127 -0.00107 0.00099 -0.00010 123 4XZ 0.00027 -0.00107 -0.00168 0.00020 0.00092 124 4YZ -0.00107 0.00026 -0.00021 -0.00008 0.00052 125 15 H 1S -0.02341 -0.01367 -0.02971 0.01887 -0.00349 126 2S -0.01469 -0.00913 -0.02095 0.01684 -0.00187 127 3PX -0.00067 -0.00077 -0.00105 0.00028 -0.00047 128 3PY -0.00018 0.00094 -0.00076 0.00018 0.00014 129 3PZ 0.00141 -0.00007 -0.00076 0.00011 0.00047 130 16 H 1S 0.03154 -0.02494 -0.00077 -0.00931 -0.00119 131 2S 0.02147 -0.01653 -0.00190 -0.00578 0.00145 132 3PX -0.00007 0.00058 0.00131 -0.00030 -0.00011 133 3PY 0.00120 0.00035 -0.00045 -0.00037 0.00010 134 3PZ -0.00067 0.00114 -0.00078 0.00042 0.00068 135 17 H 1S 0.01489 0.03425 -0.01491 -0.00594 0.00978 136 2S 0.01051 0.02241 -0.01121 -0.00535 0.01255 137 3PX 0.00068 0.00031 0.00106 -0.00051 -0.00025 138 3PY -0.00089 -0.00071 0.00095 0.00023 -0.00002 139 3PZ 0.00059 -0.00132 -0.00047 0.00009 0.00051 16 17 18 19 20 16 5ZZ 0.01305 17 5XY -0.00292 0.00890 18 5XZ -0.00350 -0.00109 0.01149 19 5YZ -0.00172 0.00272 -0.00337 0.01091 20 2 C 1S -0.00339 0.00728 -0.00839 0.01040 2.05229 21 2S 0.00611 -0.01390 0.01602 -0.01986 -0.05464 22 2PX 0.01857 -0.00538 -0.00035 -0.02675 0.00343 23 2PY -0.01852 0.00947 -0.02675 0.01720 -0.00425 24 2PZ -0.01842 -0.02675 0.02168 -0.02168 0.00490 25 3S 0.00870 -0.02032 0.02342 -0.02903 -0.18915 26 3PX 0.00880 -0.00177 0.00128 -0.01584 -0.00565 27 3PY -0.01038 0.00588 -0.01584 0.00883 0.00700 28 3PZ -0.00816 -0.01584 0.01093 -0.01294 -0.00807 29 4XX -0.00052 0.00079 0.00031 0.00075 -0.01479 30 4YY -0.00118 -0.00017 -0.00029 0.00061 -0.01492 31 4ZZ 0.00132 0.00013 -0.00089 -0.00027 -0.01505 32 4XY -0.00046 0.00032 -0.00039 0.00094 0.00035 33 4XZ -0.00094 -0.00074 0.00105 -0.00083 -0.00040 34 4YZ -0.00049 0.00078 -0.00106 0.00095 0.00050 35 3 H 1S 0.02032 0.00757 -0.00674 -0.00319 -0.05684 36 2S 0.01516 0.00648 -0.01013 0.00175 -0.01378 37 3PX -0.00015 -0.00021 0.00010 -0.00034 0.00260 38 3PY -0.00026 0.00019 -0.00055 0.00034 -0.00045 39 3PZ 0.00067 -0.00023 0.00038 -0.00083 -0.00526 40 4 H 1S -0.00581 -0.00086 0.00996 0.00684 -0.05684 41 2S -0.00689 0.00401 0.00436 0.00749 -0.01378 42 3PX 0.00017 -0.00041 0.00072 -0.00035 -0.00562 43 3PY -0.00040 0.00017 -0.00033 0.00037 -0.00164 44 3PZ -0.00031 -0.00058 0.00051 -0.00040 -0.00053 45 5 H 1S -0.01272 -0.00435 -0.00595 -0.00027 -0.05684 46 2S -0.01052 -0.00024 -0.00605 0.00541 -0.01378 47 3PX 0.00034 -0.00012 0.00001 -0.00053 0.00017 48 3PY 0.00024 0.00060 -0.00034 0.00068 0.00563 49 3PZ -0.00016 -0.00041 0.00044 -0.00040 0.00172 50 6 C 1S 0.00487 -0.00093 -0.00029 -0.00773 -0.00213 51 2S -0.00966 0.00177 0.00056 0.01476 0.00488 52 2PX 0.00501 -0.03189 -0.00987 -0.00037 -0.00390 53 2PY -0.01618 0.00479 -0.00037 0.03462 0.01186 54 2PZ -0.02317 -0.00037 0.00581 -0.01821 -0.00381 55 3S -0.01435 0.00259 0.00082 0.02158 0.00375 56 3PX 0.00031 -0.01638 -0.00517 0.00069 -0.00228 57 3PY -0.00895 0.00239 0.00069 0.01927 0.00329 58 3PZ -0.01194 0.00069 0.00042 -0.00877 -0.00313 59 4XX 0.00017 0.00120 0.00038 -0.00076 -0.00001 60 4YY -0.00093 -0.00020 0.00039 0.00035 -0.00044 61 4ZZ 0.00124 -0.00109 -0.00080 -0.00039 -0.00024 62 4XY -0.00048 0.00084 0.00006 0.00067 0.00050 63 4XZ -0.00095 0.00004 0.00057 -0.00110 -0.00044 64 4YZ -0.00024 0.00069 -0.00053 0.00131 0.00067 65 7 H 1S 0.01340 -0.00849 -0.00757 0.01371 0.00239 66 2S 0.01332 -0.00585 -0.00826 0.00685 -0.00116 67 3PX -0.00016 -0.00037 -0.00003 -0.00040 0.00000 68 3PY -0.00031 0.00001 0.00002 0.00081 0.00006 69 3PZ 0.00004 -0.00040 -0.00016 0.00051 0.00003 70 8 H 1S -0.00529 -0.01171 0.00131 -0.01656 -0.00688 71 2S -0.00082 -0.00987 0.00345 -0.01587 -0.00593 72 3PX 0.00028 -0.00030 -0.00018 0.00030 0.00004 73 3PY -0.00064 -0.00024 -0.00007 0.00028 0.00029 74 3PZ -0.00016 0.00037 0.00008 0.00013 0.00014 75 9 H 1S -0.00363 0.01990 0.00617 0.00034 0.00239 76 2S -0.00312 0.01441 0.00440 -0.00187 -0.00116 77 3PX -0.00014 0.00044 0.00014 0.00016 0.00001 78 3PY -0.00036 0.00045 0.00011 0.00071 0.00006 79 3PZ -0.00043 0.00010 0.00013 -0.00029 0.00002 80 10 C 1S 0.00684 -0.00739 -0.00208 -0.00063 -0.00213 81 2S -0.01342 0.01410 0.00397 0.00120 0.00488 82 2PX 0.02901 -0.03248 -0.00908 -0.00488 -0.01087 83 2PY 0.00471 0.01788 -0.00488 0.00693 0.00312 84 2PZ 0.00233 -0.00488 0.03302 0.00529 -0.00651 85 3S -0.01985 0.02062 0.00581 0.00175 0.00375 86 3PX 0.01537 -0.01837 -0.00517 -0.00213 -0.00275 87 3PY 0.00417 0.00930 -0.00214 0.00142 0.00271 88 3PZ 0.00317 -0.00214 0.01618 0.00434 -0.00332 89 4XX -0.00070 0.00058 0.00019 -0.00021 -0.00024 90 4YY 0.00022 -0.00001 0.00067 0.00062 -0.00011 91 4ZZ 0.00117 -0.00135 -0.00108 -0.00048 -0.00033 92 4XY -0.00091 0.00081 -0.00028 0.00052 0.00049 93 4XZ -0.00060 -0.00028 0.00149 -0.00033 -0.00063 94 4YZ -0.00036 0.00100 -0.00074 0.00042 0.00055 95 11 H 1S -0.00186 0.01410 0.00456 0.00672 0.00239 96 2S -0.00080 0.00683 0.00230 0.00647 -0.00116 97 3PX 0.00054 -0.00074 -0.00021 -0.00007 -0.00006 98 3PY 0.00028 -0.00060 -0.00037 -0.00017 -0.00003 99 3PZ 0.00011 -0.00037 0.00049 0.00000 0.00000 100 12 H 1S 0.00335 -0.01403 0.01563 -0.00306 -0.00688 101 2S 0.00510 -0.01320 0.01176 -0.00545 -0.00593 102 3PX 0.00057 -0.00035 -0.00058 -0.00014 -0.00029 103 3PY 0.00011 -0.00001 0.00038 0.00006 -0.00013 104 3PZ 0.00004 0.00028 0.00003 0.00013 0.00001 105 13 H 1S 0.00362 -0.00246 -0.02086 -0.00386 0.00239 106 2S 0.00786 -0.00403 -0.01699 -0.00191 -0.00116 107 3PX 0.00067 -0.00063 0.00031 0.00005 -0.00006 108 3PY 0.00012 0.00030 -0.00017 0.00011 -0.00002 109 3PZ 0.00002 -0.00006 -0.00031 -0.00009 0.00000 110 14 C 1S -0.01139 0.00103 0.01077 -0.00204 -0.00213 111 2S 0.02139 -0.00197 -0.02055 0.00389 0.00488 112 2PX 0.03661 -0.00454 -0.00052 0.00291 -0.00098 113 2PY -0.00826 -0.01123 0.00291 0.03023 0.00455 114 2PZ -0.02064 0.00291 0.04249 -0.00958 -0.01219 115 3S 0.03104 -0.00289 -0.03005 0.00569 0.00375 116 3PX 0.02010 -0.00060 -0.00085 0.00274 -0.00208 117 3PY -0.00396 -0.00712 0.00274 0.01497 0.00280 118 3PZ -0.01301 0.00274 0.02395 -0.00471 -0.00370 119 4XX -0.00138 0.00083 0.00019 -0.00066 0.00006 120 4YY -0.00094 -0.00031 0.00142 0.00090 -0.00015 121 4ZZ 0.00110 -0.00040 -0.00048 -0.00045 -0.00059 122 4XY -0.00086 0.00005 -0.00040 0.00040 0.00035 123 4XZ -0.00077 -0.00003 0.00131 -0.00087 -0.00047 124 4YZ -0.00051 0.00007 -0.00080 0.00121 0.00069 125 15 H 1S -0.01275 0.00510 -0.00933 -0.00513 0.00239 126 2S -0.01353 0.00585 -0.00191 -0.00356 -0.00116 127 3PX 0.00030 0.00008 -0.00080 -0.00019 0.00004 128 3PY -0.00026 -0.00014 -0.00015 0.00046 -0.00001 129 3PZ -0.00045 0.00011 0.00083 -0.00017 -0.00005 130 16 H 1S 0.01314 0.00197 0.01047 -0.01435 -0.00688 131 2S 0.00577 -0.00085 0.01236 -0.01284 -0.00593 132 3PX 0.00027 -0.00011 -0.00018 0.00037 0.00018 133 3PY 0.00038 -0.00012 0.00022 0.00015 -0.00007 134 3PZ -0.00110 -0.00012 0.00065 0.00024 -0.00026 135 17 H 1S -0.00120 -0.00673 0.00236 0.01882 0.00239 136 2S -0.00576 -0.00355 0.00472 0.01353 -0.00116 137 3PX 0.00069 -0.00009 -0.00004 0.00004 0.00003 138 3PY -0.00037 0.00019 0.00016 -0.00043 -0.00001 139 3PZ -0.00053 0.00023 0.00084 -0.00053 -0.00006 21 22 23 24 25 21 2S 0.30131 22 2PX -0.00637 0.40392 23 2PY 0.00790 0.01277 0.39839 24 2PZ -0.00910 -0.01472 0.01824 0.39319 25 3S 0.29760 0.00877 -0.01088 0.01254 0.32713 26 3PX 0.00672 0.19200 0.00843 -0.00972 0.01870 27 3PY -0.00833 0.00843 0.18836 0.01204 -0.02319 28 3PZ 0.00960 -0.00971 0.01204 0.18492 0.02672 29 4XX -0.00671 -0.01152 -0.00990 -0.00258 -0.00601 30 4YY -0.00666 0.00188 0.01078 0.01057 -0.00574 31 4ZZ -0.00661 0.01193 -0.00371 -0.00472 -0.00548 32 4XY -0.00013 -0.01239 0.00295 -0.00103 -0.00073 33 4XZ 0.00015 -0.00188 -0.00103 0.01455 0.00084 34 4YZ -0.00019 -0.00103 0.01331 -0.00525 -0.00104 35 3 H 1S 0.10897 0.12062 -0.02369 -0.23389 0.10276 36 2S 0.03384 0.08092 -0.01097 -0.17280 0.02821 37 3PX -0.00449 0.00515 0.00002 0.00532 -0.00415 38 3PY 0.00068 -0.00023 0.00756 -0.00041 0.00036 39 3PZ 0.00936 0.00612 -0.00105 -0.00512 0.00951 40 4 H 1S 0.10897 -0.25171 -0.07778 -0.02020 0.10276 41 2S 0.03384 -0.18343 -0.04937 -0.02108 0.02821 42 3PX 0.00997 -0.00659 -0.00389 -0.00145 0.01000 43 3PY 0.00278 -0.00312 0.00682 -0.00071 0.00242 44 3PZ 0.00106 -0.00212 -0.00098 0.00736 0.00139 45 5 H 1S 0.10898 0.01039 0.25108 0.08165 0.10275 46 2S 0.03384 0.00266 0.18410 0.05122 0.02821 47 3PX -0.00021 0.00745 0.00016 0.00040 0.00004 48 3PY -0.01000 -0.00036 -0.00675 -0.00417 -0.01008 49 3PZ -0.00289 0.00027 -0.00327 0.00689 -0.00249 50 6 C 1S 0.00488 0.00297 -0.01255 0.00202 0.00375 51 2S -0.00950 -0.00716 0.02267 -0.00678 -0.01096 52 2PX 0.00587 -0.00330 -0.01233 0.00872 0.03218 53 2PY -0.02363 -0.02349 0.05817 -0.02375 -0.05471 54 2PZ 0.00428 0.00593 -0.00433 -0.00086 0.04226 55 3S -0.01095 -0.00441 0.07528 0.01124 -0.01952 56 3PX 0.00326 -0.01862 -0.00599 0.01570 0.01363 57 3PY -0.00942 -0.01436 0.05019 -0.00521 -0.02505 58 3PZ 0.00331 0.01362 0.00934 -0.00251 0.01743 59 4XX 0.00021 -0.00033 -0.00054 -0.00063 -0.00032 60 4YY 0.00039 0.00095 -0.00190 0.00108 0.00028 61 4ZZ 0.00058 -0.00040 -0.00075 -0.00086 0.00136 62 4XY -0.00086 -0.00103 0.00278 -0.00146 -0.00205 63 4XZ 0.00075 0.00042 -0.00143 0.00033 0.00256 64 4YZ -0.00131 -0.00170 0.00408 -0.00172 -0.00295 65 7 H 1S -0.00332 -0.00595 0.00758 -0.00127 -0.01647 66 2S 0.00104 0.00126 0.00945 -0.00611 -0.00901 67 3PX 0.00006 0.00010 -0.00041 0.00015 0.00087 68 3PY -0.00028 -0.00014 0.00069 -0.00083 -0.00102 69 3PZ -0.00015 -0.00007 0.00045 0.00015 -0.00012 70 8 H 1S 0.01145 0.01185 -0.02813 0.01356 0.04774 71 2S 0.01103 0.01646 -0.03754 0.01925 0.04008 72 3PX -0.00007 -0.00005 0.00019 -0.00030 -0.00046 73 3PY -0.00046 -0.00059 0.00121 -0.00075 0.00034 74 3PZ -0.00024 -0.00050 0.00060 -0.00056 -0.00072 75 9 H 1S -0.00332 0.00017 0.00846 -0.00477 -0.01646 76 2S 0.00104 -0.00781 0.00813 -0.00088 -0.00900 77 3PX -0.00010 0.00015 0.00047 0.00011 -0.00030 78 3PY -0.00030 -0.00079 0.00072 -0.00046 -0.00119 79 3PZ -0.00006 0.00008 -0.00003 0.00007 0.00055 80 10 C 1S 0.00488 0.01177 -0.00152 0.00542 0.00375 81 2S -0.00950 -0.02086 0.00552 -0.01207 -0.01095 82 2PX 0.02211 0.04936 -0.01773 0.03614 0.04689 83 2PY -0.00329 -0.00126 -0.00334 -0.00632 -0.03628 84 2PZ 0.01056 0.02180 -0.01204 0.00799 0.04796 85 3S -0.01095 -0.07373 -0.01157 -0.01560 -0.01952 86 3PX 0.00861 0.04495 0.00027 0.02536 0.02173 87 3PY -0.00273 0.01260 -0.00798 -0.01353 -0.01491 88 3PZ 0.00538 0.01459 -0.01781 -0.00790 0.02056 89 4XX 0.00006 0.00071 -0.00041 0.00073 -0.00048 90 4YY 0.00035 0.00046 0.00084 -0.00059 0.00058 91 4ZZ 0.00076 0.00195 0.00000 0.00057 0.00123 92 4XY -0.00098 -0.00290 0.00113 -0.00217 -0.00203 93 4XZ 0.00099 0.00304 -0.00168 0.00233 0.00232 94 4YZ -0.00097 -0.00184 0.00041 -0.00106 -0.00315 95 11 H 1S -0.00332 -0.00639 0.00025 -0.00732 -0.01646 96 2S 0.00104 -0.00932 0.00627 -0.00147 -0.00901 97 3PX 0.00027 0.00057 -0.00076 0.00036 0.00086 98 3PY 0.00016 0.00049 0.00014 0.00015 0.00026 99 3PZ 0.00009 0.00041 -0.00029 0.00023 0.00100 100 12 H 1S 0.01145 0.02520 -0.01142 0.01872 0.04774 101 2S 0.01102 0.03347 -0.01625 0.02580 0.04008 102 3PX 0.00048 0.00109 -0.00070 0.00094 -0.00023 103 3PY 0.00023 0.00045 -0.00041 0.00065 0.00063 104 3PZ -0.00003 -0.00006 0.00025 -0.00009 -0.00063 105 13 H 1S -0.00332 -0.00820 0.00476 -0.00212 -0.01646 106 2S 0.00104 -0.00663 -0.00045 -0.00915 -0.00901 107 3PX 0.00032 0.00063 -0.00030 0.00094 0.00120 108 3PY 0.00004 -0.00010 0.00004 -0.00008 -0.00060 109 3PZ -0.00005 -0.00037 -0.00014 0.00026 0.00001 110 14 C 1S 0.00488 -0.00071 -0.00332 0.01260 0.00375 111 2S -0.00950 -0.00144 0.00832 -0.02324 -0.01095 112 2PX -0.00093 -0.00526 -0.00108 -0.00899 0.02603 113 2PY -0.00661 -0.00637 -0.00055 -0.01442 -0.03929 114 2PZ 0.02380 0.00817 -0.02810 0.05982 0.05995 115 3S -0.01095 0.02461 0.00263 -0.07212 -0.01952 116 3PX 0.00103 -0.00503 -0.01260 -0.01994 0.01024 117 3PY -0.00382 -0.01656 -0.01300 -0.00744 -0.01656 118 3PZ 0.00973 -0.00708 -0.01771 0.04709 0.02717 119 4XX 0.00001 -0.00100 0.00113 -0.00086 -0.00021 120 4YY 0.00045 -0.00065 0.00028 0.00090 0.00051 121 4ZZ 0.00071 0.00066 -0.00157 0.00303 0.00102 122 4XY -0.00059 0.00020 0.00015 -0.00076 -0.00227 123 4XZ 0.00106 0.00022 -0.00128 0.00308 0.00244 124 4YZ -0.00120 -0.00085 0.00166 -0.00384 -0.00297 125 15 H 1S -0.00332 0.00110 0.00611 -0.00748 -0.01647 126 2S 0.00104 -0.00451 -0.00014 -0.01038 -0.00901 127 3PX -0.00020 0.00011 0.00011 -0.00062 -0.00044 128 3PY -0.00004 -0.00010 0.00011 -0.00035 -0.00084 129 3PZ 0.00025 0.00069 -0.00027 0.00072 0.00095 130 16 H 1S 0.01145 0.00627 -0.01414 0.02960 0.04774 131 2S 0.01102 0.00937 -0.01971 0.03967 0.04008 132 3PX -0.00030 -0.00038 0.00068 -0.00084 -0.00056 133 3PY 0.00011 0.00031 -0.00020 0.00035 0.00058 134 3PZ 0.00042 0.00036 -0.00061 0.00117 -0.00044 135 17 H 1S -0.00332 -0.00321 0.00070 -0.00915 -0.01646 136 2S 0.00104 0.00188 0.00788 -0.00790 -0.00901 137 3PX -0.00009 -0.00001 0.00009 -0.00002 0.00039 138 3PY 0.00011 -0.00017 0.00018 0.00043 0.00019 139 3PZ 0.00029 0.00018 -0.00086 0.00077 0.00127 26 27 28 29 30 26 3PX 0.09448 27 3PY 0.00387 0.09281 28 3PZ -0.00446 0.00553 0.09123 29 4XX -0.00576 -0.00446 -0.00154 0.00093 30 4YY 0.00064 0.00552 0.00468 -0.00013 0.00093 31 4ZZ 0.00541 -0.00141 -0.00273 0.00003 0.00007 32 4XY -0.00578 0.00125 -0.00033 0.00028 -0.00003 33 4XZ -0.00106 -0.00033 0.00675 0.00002 0.00032 34 4YZ -0.00033 0.00613 -0.00225 -0.00023 0.00020 35 3 H 1S 0.06220 -0.01677 -0.10591 -0.00348 -0.00820 36 2S 0.04021 -0.00738 -0.07962 -0.00174 -0.00519 37 3PX 0.00223 0.00029 0.00225 -0.00009 0.00025 38 3PY -0.00001 0.00350 -0.00010 -0.00019 0.00017 39 3PZ 0.00322 -0.00088 -0.00200 -0.00029 -0.00030 40 4 H 1S -0.11632 -0.04271 -0.00345 0.00710 -0.00586 41 2S -0.08542 -0.02563 -0.00752 0.00616 -0.00356 42 3PX -0.00279 -0.00229 -0.00020 0.00009 -0.00035 43 3PY -0.00135 0.00304 -0.00010 -0.00011 0.00009 44 3PZ -0.00101 -0.00043 0.00349 0.00000 0.00014 45 5 H 1S 0.00935 0.11497 0.04539 -0.00893 0.00678 46 2S 0.00301 0.08532 0.02684 -0.00558 0.00586 47 3PX 0.00351 0.00012 0.00010 -0.00021 0.00004 48 3PY -0.00051 -0.00279 -0.00247 0.00039 -0.00009 49 3PZ -0.00006 -0.00137 0.00302 0.00008 0.00013 50 6 C 1S 0.00005 -0.00495 -0.00117 0.00027 -0.00115 51 2S -0.00225 0.01017 -0.00137 -0.00038 0.00194 52 2PX -0.01343 -0.01334 0.02294 0.00006 -0.00136 53 2PY -0.02169 0.03645 -0.02146 -0.00160 0.00657 54 2PZ 0.02085 -0.00688 0.00604 -0.00055 -0.00065 55 3S -0.00274 0.03312 0.00354 -0.00181 0.00421 56 3PX -0.01490 -0.00537 0.01624 0.00039 -0.00044 57 3PY -0.01179 0.02575 -0.00778 -0.00127 0.00385 58 3PZ 0.01465 0.00341 0.00133 -0.00069 -0.00004 59 4XX 0.00041 -0.00010 -0.00075 0.00008 -0.00012 60 4YY 0.00024 -0.00056 0.00023 -0.00005 0.00015 61 4ZZ -0.00059 -0.00064 0.00028 0.00002 -0.00017 62 4XY -0.00068 0.00156 -0.00104 0.00004 0.00009 63 4XZ 0.00100 -0.00100 0.00049 0.00003 -0.00011 64 4YZ -0.00107 0.00238 -0.00141 -0.00006 0.00022 65 7 H 1S -0.01525 0.00358 0.00237 0.00015 0.00028 66 2S -0.00800 0.00470 -0.00104 -0.00017 -0.00025 67 3PX 0.00012 -0.00031 0.00033 0.00000 -0.00003 68 3PY -0.00042 0.00052 -0.00052 -0.00002 0.00012 69 3PZ -0.00034 0.00011 0.00036 0.00000 0.00003 70 8 H 1S 0.01418 -0.02145 0.01932 0.00024 -0.00255 71 2S 0.01397 -0.02466 0.01815 0.00027 -0.00234 72 3PX -0.00045 0.00016 -0.00013 -0.00001 0.00002 73 3PY -0.00012 0.00041 -0.00001 -0.00002 0.00006 74 3PZ -0.00020 0.00048 -0.00058 -0.00001 0.00006 75 9 H 1S 0.00860 0.00703 -0.01130 0.00032 0.00032 76 2S 0.00197 0.00614 -0.00674 0.00060 -0.00017 77 3PX 0.00032 0.00021 -0.00007 0.00000 0.00002 78 3PY -0.00035 0.00061 -0.00060 -0.00002 0.00013 79 3PZ 0.00043 -0.00007 0.00009 -0.00001 0.00000 80 10 C 1S 0.00490 0.00114 0.00071 -0.00111 0.00021 81 2S -0.00958 0.00100 -0.00420 0.00194 -0.00033 82 2PX 0.02830 -0.01288 0.03098 -0.00581 0.00226 83 2PY -0.00051 -0.00188 -0.02340 0.00055 0.00052 84 2PZ 0.02026 -0.02768 0.00264 -0.00259 0.00020 85 3S -0.03225 -0.00384 -0.00787 0.00428 -0.00115 86 3PX 0.02164 -0.00247 0.01839 -0.00366 0.00160 87 3PY 0.00701 -0.00438 -0.01554 0.00012 -0.00011 88 3PZ 0.01014 -0.01882 -0.00507 -0.00100 -0.00036 89 4XX -0.00003 0.00017 -0.00005 0.00013 -0.00009 90 4YY 0.00048 -0.00026 -0.00075 -0.00012 0.00008 91 4ZZ 0.00083 0.00032 0.00104 -0.00016 0.00003 92 4XY -0.00166 0.00092 -0.00128 0.00018 -0.00002 93 4XZ 0.00166 -0.00121 0.00124 -0.00009 0.00004 94 4YZ -0.00120 0.00071 -0.00127 0.00016 0.00001 95 11 H 1S -0.00098 -0.00494 -0.01502 0.00040 0.00048 96 2S -0.00321 -0.00034 -0.00876 -0.00014 0.00081 97 3PX 0.00037 -0.00037 0.00055 -0.00010 0.00004 98 3PY 0.00010 0.00036 0.00032 -0.00004 0.00000 99 3PZ 0.00033 -0.00044 0.00028 -0.00005 0.00000 100 12 H 1S 0.01802 -0.01666 0.02078 -0.00256 0.00047 101 2S 0.02126 -0.01555 0.02094 -0.00245 0.00048 102 3PX 0.00041 -0.00002 0.00028 -0.00006 0.00003 103 3PY 0.00040 -0.00052 0.00028 -0.00006 0.00003 104 3PZ -0.00008 0.00014 -0.00050 0.00002 0.00000 105 13 H 1S -0.00803 0.01264 0.00519 0.00048 0.00024 106 2S -0.00616 0.00700 -0.00030 0.00007 -0.00016 107 3PX 0.00055 -0.00055 0.00048 -0.00013 0.00004 108 3PY -0.00004 0.00004 -0.00039 0.00000 0.00001 109 3PZ -0.00016 0.00002 0.00042 0.00000 0.00002 110 14 C 1S -0.00199 0.00014 0.00468 0.00008 0.00026 111 2S 0.00081 0.00250 -0.01018 -0.00003 -0.00044 112 2PX -0.00464 -0.01819 -0.00280 -0.00098 -0.00087 113 2PY -0.02215 -0.00512 -0.01857 0.00040 -0.00005 114 2PZ 0.01007 -0.02883 0.03883 0.00148 0.00185 115 3S 0.00960 0.00219 -0.03194 -0.00030 -0.00175 116 3PX -0.00381 -0.01398 -0.00951 0.00000 -0.00102 117 3PY -0.01702 -0.00900 -0.00785 0.00075 -0.00039 118 3PZ 0.00037 -0.01573 0.02499 0.00096 0.00128 119 4XX 0.00000 0.00113 -0.00028 0.00007 -0.00003 120 4YY -0.00074 -0.00058 0.00030 0.00001 0.00008 121 4ZZ 0.00028 -0.00057 0.00122 -0.00011 0.00000 122 4XY -0.00021 0.00066 -0.00075 0.00004 -0.00002 123 4XZ 0.00063 -0.00085 0.00204 0.00003 0.00008 124 4YZ -0.00080 0.00120 -0.00228 -0.00001 0.00001 125 15 H 1S 0.00554 0.01461 -0.00262 0.00065 0.00011 126 2S 0.00118 0.00808 -0.00453 0.00096 -0.00026 127 3PX 0.00031 0.00038 -0.00020 0.00001 -0.00001 128 3PY -0.00032 0.00013 -0.00035 0.00002 0.00000 129 3PZ 0.00040 -0.00045 0.00056 0.00003 0.00003 130 16 H 1S 0.01260 -0.01742 0.02391 0.00010 0.00045 131 2S 0.01094 -0.01702 0.02688 0.00002 0.00052 132 3PX -0.00041 0.00023 -0.00059 -0.00003 -0.00002 133 3PY 0.00010 -0.00051 0.00026 0.00001 0.00002 134 3PZ -0.00016 -0.00008 0.00031 0.00001 0.00003 135 17 H 1S -0.01123 -0.00645 -0.00912 0.00039 0.00032 136 2S -0.00583 -0.00074 -0.00725 -0.00003 0.00063 137 3PX -0.00006 -0.00030 -0.00001 -0.00002 -0.00002 138 3PY 0.00008 0.00037 0.00021 -0.00002 0.00000 139 3PZ 0.00042 -0.00051 0.00070 0.00003 0.00003 31 32 33 34 35 31 4ZZ 0.00080 32 4XY -0.00036 0.00044 33 4XZ -0.00021 -0.00003 0.00059 34 4YZ -0.00013 0.00018 -0.00026 0.00057 35 3 H 1S 0.00444 -0.00309 -0.00883 0.00194 0.20910 36 2S 0.00408 -0.00183 -0.00670 0.00174 0.13572 37 3PX 0.00017 -0.00018 0.00018 -0.00009 -0.00322 38 3PY -0.00007 0.00008 -0.00005 0.00026 0.00006 39 3PZ 0.00006 -0.00020 -0.00018 0.00000 0.00807 40 4 H 1S -0.00848 0.00708 0.00066 -0.00150 -0.01752 41 2S -0.00546 0.00531 0.00028 -0.00059 -0.02618 42 3PX -0.00032 0.00016 0.00000 -0.00011 0.00273 43 3PY -0.00020 0.00015 -0.00003 0.00025 0.00017 44 3PZ -0.00015 0.00003 0.00028 -0.00014 -0.00438 45 5 H 1S -0.00509 0.00128 0.00210 0.00708 -0.01752 46 2S -0.00313 0.00114 0.00110 0.00544 -0.02617 47 3PX 0.00022 -0.00023 -0.00001 -0.00003 0.00182 48 3PY 0.00028 -0.00002 -0.00015 -0.00014 -0.00097 49 3PZ 0.00003 -0.00006 0.00026 -0.00021 -0.00474 50 6 C 1S 0.00021 0.00006 0.00000 -0.00031 0.00239 51 2S -0.00038 0.00009 -0.00019 0.00080 -0.00331 52 2PX -0.00003 -0.00025 0.00027 -0.00048 -0.00122 53 2PY -0.00261 -0.00068 -0.00113 0.00111 -0.00921 54 2PZ -0.00054 -0.00033 0.00009 -0.00076 0.00276 55 3S -0.00107 0.00037 0.00016 0.00241 -0.01643 56 3PX -0.00051 0.00038 0.00054 -0.00036 -0.01163 57 3PY -0.00165 0.00005 -0.00048 0.00139 -0.00926 58 3PZ -0.00003 -0.00035 -0.00012 0.00007 0.00547 59 4XX 0.00001 0.00006 -0.00002 0.00003 0.00036 60 4YY -0.00005 -0.00015 0.00008 -0.00018 -0.00032 61 4ZZ 0.00006 0.00004 -0.00005 0.00001 0.00084 62 4XY -0.00006 0.00004 -0.00003 0.00013 -0.00004 63 4XZ -0.00002 -0.00002 0.00004 -0.00006 0.00022 64 4YZ -0.00005 0.00004 -0.00006 0.00011 -0.00022 65 7 H 1S 0.00044 0.00028 -0.00015 0.00065 -0.00093 66 2S 0.00073 0.00025 -0.00040 0.00064 0.00559 67 3PX -0.00001 -0.00001 0.00000 -0.00002 -0.00001 68 3PY -0.00005 -0.00003 -0.00003 0.00002 0.00019 69 3PZ 0.00000 0.00000 0.00001 0.00002 -0.00015 70 8 H 1S 0.00067 -0.00014 0.00065 -0.00096 0.00271 71 2S 0.00073 -0.00042 0.00081 -0.00135 0.00071 72 3PX -0.00001 -0.00001 -0.00002 0.00001 0.00011 73 3PY -0.00004 0.00001 -0.00003 0.00003 0.00000 74 3PZ -0.00004 0.00000 -0.00003 0.00001 -0.00002 75 9 H 1S 0.00024 0.00044 0.00000 0.00059 0.00051 76 2S -0.00012 0.00063 0.00020 0.00058 -0.00219 77 3PX 0.00002 0.00001 0.00001 0.00003 -0.00007 78 3PY -0.00005 0.00000 -0.00002 0.00001 -0.00020 79 3PZ -0.00001 0.00000 0.00000 -0.00001 -0.00006 80 10 C 1S 0.00022 -0.00031 -0.00029 -0.00004 0.00240 81 2S -0.00043 0.00072 0.00026 0.00031 -0.00333 82 2PX 0.00151 -0.00083 -0.00214 -0.00136 0.00743 83 2PY 0.00041 0.00059 -0.00038 0.00016 0.00156 84 2PZ 0.00039 -0.00064 -0.00031 -0.00059 0.00610 85 3S -0.00179 0.00231 0.00046 0.00011 -0.01650 86 3PX 0.00128 -0.00115 -0.00070 -0.00068 0.00395 87 3PY 0.00064 -0.00018 -0.00052 -0.00007 0.01020 88 3PZ 0.00052 -0.00054 -0.00054 -0.00052 0.01146 89 4XX 0.00004 -0.00010 0.00018 -0.00007 -0.00029 90 4YY -0.00003 0.00001 -0.00007 0.00005 0.00050 91 4ZZ 0.00006 -0.00004 -0.00008 -0.00001 0.00068 92 4XY -0.00008 0.00006 0.00001 0.00006 -0.00014 93 4XZ 0.00000 -0.00014 0.00010 -0.00009 -0.00017 94 4YZ -0.00004 0.00006 0.00000 0.00004 -0.00039 95 11 H 1S 0.00001 0.00057 -0.00033 0.00019 0.00050 96 2S -0.00037 0.00055 -0.00033 0.00030 -0.00219 97 3PX 0.00002 -0.00001 -0.00006 -0.00004 0.00018 98 3PY 0.00000 -0.00003 0.00000 0.00000 0.00011 99 3PZ 0.00001 -0.00002 0.00000 -0.00001 0.00004 100 12 H 1S 0.00044 -0.00078 -0.00031 -0.00085 0.00273 101 2S 0.00062 -0.00108 0.00003 -0.00106 0.00075 102 3PX 0.00003 -0.00003 -0.00001 -0.00004 0.00004 103 3PY 0.00002 0.00000 -0.00001 -0.00003 -0.00010 104 3PZ -0.00001 0.00000 0.00002 0.00002 -0.00005 105 13 H 1S 0.00016 0.00050 -0.00050 0.00011 -0.00093 106 2S 0.00040 0.00046 -0.00084 0.00004 0.00558 107 3PX 0.00003 -0.00001 -0.00003 -0.00003 -0.00013 108 3PY 0.00001 0.00002 -0.00001 0.00000 0.00004 109 3PZ 0.00000 0.00002 -0.00002 -0.00001 -0.00020 110 14 C 1S -0.00102 0.00001 0.00056 0.00001 -0.00688 111 2S 0.00164 0.00014 -0.00117 0.00025 0.01145 112 2PX 0.00080 0.00025 0.00004 -0.00043 0.00560 113 2PY 0.00129 0.00018 -0.00076 0.00043 0.00555 114 2PZ -0.00590 -0.00131 0.00290 0.00021 -0.03245 115 3S 0.00338 -0.00042 -0.00322 0.00070 0.04774 116 3PX 0.00054 0.00019 -0.00057 -0.00030 0.01200 117 3PY 0.00034 0.00037 -0.00034 -0.00019 -0.00039 118 3PZ -0.00325 -0.00045 0.00226 -0.00042 -0.02983 119 4XX -0.00007 0.00005 0.00000 0.00007 0.00004 120 4YY -0.00015 0.00001 0.00003 0.00006 -0.00077 121 4ZZ 0.00013 -0.00005 0.00013 -0.00020 -0.00092 122 4XY 0.00009 0.00001 -0.00004 0.00002 0.00036 123 4XZ -0.00023 -0.00002 0.00009 0.00000 -0.00159 124 4YZ 0.00009 0.00004 -0.00017 0.00008 0.00156 125 15 H 1S 0.00012 0.00002 -0.00052 0.00040 0.00272 126 2S -0.00039 0.00014 -0.00034 0.00038 0.00397 127 3PX 0.00005 0.00000 -0.00004 0.00000 0.00036 128 3PY 0.00002 0.00000 -0.00002 0.00001 0.00017 129 3PZ -0.00010 -0.00004 0.00005 0.00002 -0.00034 130 16 H 1S -0.00220 -0.00064 0.00146 -0.00041 -0.01379 131 2S -0.00189 -0.00073 0.00173 -0.00077 -0.01800 132 3PX 0.00006 0.00003 -0.00003 0.00001 0.00035 133 3PY -0.00003 -0.00002 0.00002 0.00001 -0.00014 134 3PZ -0.00003 -0.00002 0.00004 -0.00001 -0.00046 135 17 H 1S 0.00017 -0.00007 -0.00049 0.00053 0.00272 136 2S -0.00030 -0.00016 -0.00043 0.00071 0.00398 137 3PX 0.00003 0.00001 0.00001 -0.00001 0.00003 138 3PY -0.00001 0.00002 0.00002 -0.00001 -0.00024 139 3PZ -0.00012 -0.00003 0.00004 -0.00001 -0.00047 36 37 38 39 40 36 2S 0.09547 37 3PX -0.00183 0.00021 38 3PY 0.00013 -0.00003 0.00015 39 3PZ 0.00431 -0.00012 0.00000 0.00046 40 4 H 1S -0.02617 -0.00507 -0.00096 0.00009 0.20910 41 2S -0.02205 -0.00312 -0.00064 -0.00132 0.13572 42 3PX 0.00051 -0.00025 -0.00005 0.00025 0.00839 43 3PY -0.00011 -0.00010 0.00014 0.00003 0.00175 44 3PZ -0.00341 0.00006 -0.00003 -0.00008 0.00141 45 5 H 1S -0.02618 -0.00049 0.00479 0.00188 -0.01752 46 2S -0.02205 0.00014 0.00345 -0.00006 -0.02618 47 3PX 0.00121 0.00011 -0.00001 0.00010 -0.00469 48 3PY 0.00076 0.00009 -0.00014 -0.00025 -0.00192 49 3PZ -0.00314 0.00014 -0.00008 -0.00016 -0.00100 50 6 C 1S -0.00117 0.00003 -0.00003 0.00005 0.00240 51 2S 0.00105 -0.00007 0.00018 -0.00026 -0.00333 52 2PX 0.00647 0.00002 -0.00025 0.00028 0.00490 53 2PY -0.00910 -0.00007 0.00079 -0.00073 -0.00839 54 2PZ -0.00166 -0.00030 0.00045 0.00012 -0.00076 55 3S -0.00899 0.00026 0.00116 -0.00064 -0.01650 56 3PX -0.00444 -0.00006 -0.00013 -0.00026 0.01219 57 3PY -0.00796 -0.00002 0.00081 -0.00048 -0.00586 58 3PZ 0.00201 -0.00002 0.00040 0.00027 -0.00825 59 4XX 0.00001 -0.00002 0.00000 0.00000 0.00059 60 4YY -0.00072 0.00003 -0.00004 0.00003 -0.00031 61 4ZZ 0.00101 -0.00003 -0.00001 0.00002 0.00061 62 4XY -0.00005 -0.00001 0.00004 -0.00003 0.00000 63 4XZ -0.00012 -0.00001 -0.00001 0.00003 0.00038 64 4YZ 0.00001 -0.00003 0.00007 -0.00006 -0.00021 65 7 H 1S 0.00557 0.00010 -0.00021 -0.00006 0.00050 66 2S 0.00864 0.00000 0.00000 0.00015 -0.00219 67 3PX -0.00002 0.00000 0.00000 0.00000 0.00002 68 3PY 0.00006 0.00000 0.00000 0.00001 -0.00018 69 3PZ 0.00014 0.00001 -0.00001 0.00000 -0.00011 70 8 H 1S 0.00397 -0.00003 -0.00030 0.00043 0.00273 71 2S 0.00065 0.00019 -0.00052 0.00044 0.00075 72 3PX 0.00012 0.00000 0.00000 0.00000 -0.00007 73 3PY 0.00016 -0.00002 0.00003 -0.00001 -0.00003 74 3PZ -0.00019 -0.00001 0.00002 -0.00001 0.00009 75 9 H 1S -0.00219 -0.00006 0.00011 -0.00018 -0.00093 76 2S -0.00406 -0.00015 0.00015 -0.00019 0.00558 77 3PX 0.00000 0.00000 0.00000 0.00000 -0.00016 78 3PY -0.00026 -0.00001 0.00001 -0.00002 0.00016 79 3PZ -0.00011 0.00000 0.00001 0.00000 -0.00007 80 10 C 1S -0.00116 0.00002 -0.00004 0.00005 -0.00688 81 2S 0.00104 -0.00011 0.00012 -0.00028 0.01145 82 2PX 0.01062 0.00069 -0.00025 0.00092 -0.03149 83 2PY -0.00398 0.00013 -0.00001 -0.00018 0.00021 84 2PZ -0.00009 -0.00033 0.00010 0.00026 -0.01113 85 3S -0.00903 -0.00081 -0.00019 -0.00105 0.04774 86 3PX 0.00562 0.00073 0.00002 0.00058 -0.03107 87 3PY 0.00461 0.00009 -0.00012 0.00023 -0.00658 88 3PZ 0.00586 -0.00023 -0.00020 0.00039 -0.00506 89 4XX -0.00049 0.00002 -0.00001 0.00001 0.00000 90 4YY 0.00004 -0.00002 0.00002 0.00001 -0.00047 91 4ZZ 0.00075 0.00003 -0.00001 0.00005 -0.00118 92 4XY -0.00006 -0.00005 0.00002 -0.00004 0.00156 93 4XZ -0.00062 0.00005 -0.00004 0.00006 -0.00132 94 4YZ -0.00035 0.00000 0.00000 -0.00004 0.00091 95 11 H 1S -0.00220 -0.00006 0.00010 -0.00018 0.00272 96 2S -0.00406 -0.00013 0.00018 -0.00018 0.00397 97 3PX 0.00027 0.00001 -0.00001 0.00001 -0.00036 98 3PY 0.00008 0.00000 0.00000 0.00001 -0.00030 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00024 100 12 H 1S 0.00398 0.00015 -0.00008 0.00050 -0.01379 101 2S 0.00068 0.00041 -0.00025 0.00052 -0.01800 102 3PX -0.00006 0.00003 -0.00002 0.00002 -0.00054 103 3PY -0.00007 0.00001 0.00000 0.00000 -0.00027 104 3PZ -0.00026 0.00000 0.00000 -0.00001 0.00005 105 13 H 1S 0.00559 0.00024 -0.00004 0.00000 0.00272 106 2S 0.00865 -0.00004 -0.00005 0.00014 0.00397 107 3PX -0.00010 0.00000 0.00000 -0.00001 -0.00050 108 3PY -0.00004 0.00000 0.00000 0.00000 0.00005 109 3PZ 0.00011 0.00001 0.00000 0.00000 0.00016 110 14 C 1S -0.00593 0.00019 -0.00020 0.00017 0.00239 111 2S 0.01103 -0.00031 0.00033 -0.00027 -0.00331 112 2PX 0.00845 -0.00036 0.00044 -0.00010 0.00130 113 2PY 0.00682 0.00007 0.00014 -0.00013 0.00069 114 2PZ -0.04396 0.00110 -0.00108 0.00082 0.00958 115 3S 0.04007 -0.00055 0.00021 0.00071 -0.01642 116 3PX 0.01030 -0.00040 -0.00003 0.00019 0.00571 117 3PY 0.00164 -0.00016 -0.00015 -0.00024 0.01046 118 3PZ -0.03199 0.00062 -0.00058 -0.00007 0.01044 119 4XX -0.00004 -0.00003 0.00001 -0.00001 0.00066 120 4YY -0.00091 0.00002 0.00000 0.00001 0.00044 121 4ZZ -0.00039 0.00002 -0.00001 -0.00001 -0.00022 122 4XY 0.00044 0.00000 0.00000 -0.00001 -0.00028 123 4XZ -0.00185 0.00005 -0.00005 0.00002 0.00041 124 4YZ 0.00155 -0.00005 0.00004 -0.00002 -0.00013 125 15 H 1S 0.00074 -0.00004 -0.00009 -0.00006 -0.00093 126 2S 0.00067 -0.00018 -0.00018 0.00011 0.00558 127 3PX 0.00029 -0.00001 0.00000 0.00000 -0.00011 128 3PY 0.00012 0.00000 0.00000 0.00000 0.00004 129 3PZ -0.00063 0.00003 -0.00002 0.00002 -0.00021 130 16 H 1S -0.01800 0.00036 -0.00038 0.00029 0.00271 131 2S -0.01966 0.00057 -0.00053 0.00024 0.00071 132 3PX 0.00057 -0.00002 0.00003 -0.00001 -0.00004 133 3PY -0.00029 0.00001 0.00000 0.00001 -0.00011 134 3PZ -0.00051 0.00003 -0.00002 0.00001 -0.00001 135 17 H 1S 0.00073 0.00009 0.00007 -0.00001 0.00051 136 2S 0.00067 0.00009 0.00015 0.00021 -0.00219 137 3PX 0.00014 0.00000 0.00001 -0.00001 -0.00008 138 3PY -0.00006 0.00000 0.00000 -0.00001 0.00007 139 3PZ -0.00069 0.00002 -0.00003 0.00002 0.00019 41 42 43 44 45 41 2S 0.09547 42 3PX 0.00452 0.00048 43 3PY 0.00105 0.00008 0.00017 44 3PZ 0.00066 0.00006 -0.00001 0.00016 45 5 H 1S -0.02617 0.00080 0.00498 0.00114 0.20910 46 2S -0.02205 -0.00086 0.00330 0.00051 0.13572 47 3PX -0.00341 -0.00013 -0.00006 -0.00003 0.00022 48 3PY 0.00009 -0.00025 -0.00019 -0.00010 -0.00850 49 3PZ -0.00048 -0.00009 -0.00010 0.00013 -0.00177 50 6 C 1S -0.00116 0.00004 -0.00003 0.00004 -0.00688 51 2S 0.00103 -0.00023 0.00016 -0.00017 0.01145 52 2PX -0.00260 0.00016 0.00039 -0.00011 -0.00534 53 2PY -0.01046 -0.00078 0.00078 -0.00037 0.03295 54 2PZ 0.00355 0.00022 0.00017 0.00000 -0.00103 55 3S -0.00903 -0.00091 0.00098 0.00004 0.04773 56 3PX 0.00551 0.00033 0.00027 0.00028 -0.00068 57 3PY -0.00655 -0.00050 0.00078 -0.00010 0.03145 58 3PZ -0.00374 -0.00013 0.00018 -0.00010 0.00667 59 4XX 0.00077 0.00002 -0.00001 0.00000 -0.00056 60 4YY -0.00063 0.00002 -0.00004 0.00003 -0.00044 61 4ZZ 0.00017 0.00003 0.00002 -0.00002 -0.00065 62 4XY 0.00035 -0.00004 0.00005 -0.00004 0.00116 63 4XZ 0.00048 0.00003 -0.00001 0.00001 -0.00064 64 4YZ -0.00006 -0.00004 0.00006 -0.00003 0.00192 65 7 H 1S -0.00220 -0.00015 0.00009 -0.00013 0.00272 66 2S -0.00406 -0.00012 0.00016 -0.00021 0.00397 67 3PX -0.00003 0.00000 0.00000 0.00000 -0.00022 68 3PY -0.00027 -0.00001 0.00001 -0.00002 0.00040 69 3PZ -0.00009 -0.00001 0.00001 0.00000 0.00026 70 8 H 1S 0.00398 0.00044 -0.00023 0.00016 -0.01379 71 2S 0.00068 0.00039 -0.00049 0.00032 -0.01800 72 3PX -0.00026 -0.00001 0.00001 -0.00001 0.00009 73 3PY 0.00010 -0.00001 0.00003 -0.00002 0.00052 74 3PZ 0.00003 0.00000 0.00001 -0.00001 0.00029 75 9 H 1S 0.00559 -0.00005 -0.00023 0.00003 0.00272 76 2S 0.00865 0.00013 0.00002 0.00008 0.00397 77 3PX 0.00011 0.00000 -0.00001 0.00000 0.00025 78 3PY 0.00008 0.00001 0.00000 0.00000 0.00046 79 3PZ 0.00006 0.00000 0.00000 0.00000 -0.00001 80 10 C 1S -0.00593 0.00010 -0.00022 0.00022 0.00239 81 2S 0.01102 -0.00015 0.00036 -0.00036 -0.00331 82 2PX -0.04292 0.00037 -0.00127 0.00118 0.00919 83 2PY -0.00058 -0.00012 -0.00015 0.00022 -0.00296 84 2PZ -0.01441 0.00018 -0.00018 0.00037 0.00089 85 3S 0.04007 0.00082 0.00041 -0.00007 -0.01643 86 3PX -0.03252 -0.00035 -0.00061 0.00053 0.01094 87 3PY -0.00451 -0.00020 -0.00025 -0.00017 -0.00742 88 3PZ -0.00737 0.00018 -0.00031 -0.00003 -0.00873 89 4XX 0.00057 -0.00002 0.00001 -0.00002 -0.00032 90 4YY -0.00061 0.00000 0.00001 0.00001 0.00076 91 4ZZ -0.00130 0.00000 -0.00003 0.00001 0.00044 92 4XY 0.00166 0.00000 0.00005 -0.00005 -0.00015 93 4XZ -0.00115 -0.00001 -0.00004 0.00004 -0.00008 94 4YZ 0.00101 -0.00001 0.00002 -0.00002 -0.00033 95 11 H 1S 0.00074 -0.00006 0.00005 0.00008 -0.00092 96 2S 0.00067 0.00011 0.00015 0.00021 0.00558 97 3PX -0.00064 0.00002 -0.00003 0.00002 -0.00018 98 3PY -0.00017 0.00000 0.00000 0.00000 0.00015 99 3PZ -0.00024 0.00000 -0.00001 0.00000 -0.00007 100 12 H 1S -0.01800 0.00016 -0.00041 0.00041 0.00271 101 2S -0.01966 0.00004 -0.00061 0.00054 0.00071 102 3PX -0.00064 0.00001 -0.00003 0.00003 -0.00002 103 3PY -0.00047 0.00000 -0.00002 0.00002 0.00004 104 3PZ 0.00018 0.00000 0.00001 0.00000 0.00011 105 13 H 1S 0.00073 -0.00001 -0.00009 -0.00007 0.00051 106 2S 0.00066 0.00022 -0.00013 -0.00012 -0.00219 107 3PX -0.00070 0.00001 -0.00002 0.00003 0.00021 108 3PY -0.00002 0.00000 0.00000 0.00001 0.00005 109 3PZ -0.00006 0.00001 -0.00001 0.00001 -0.00004 110 14 C 1S -0.00117 0.00004 -0.00004 0.00004 0.00240 111 2S 0.00105 -0.00021 0.00011 -0.00022 -0.00333 112 2PX -0.00429 0.00011 0.00032 -0.00061 -0.00303 113 2PY -0.00611 -0.00027 0.00002 -0.00022 -0.00472 114 2PZ 0.00847 0.00058 -0.00014 0.00081 0.00797 115 3S -0.00899 -0.00046 -0.00014 -0.00126 -0.01650 116 3PX 0.00135 0.00031 -0.00003 -0.00050 -0.01111 117 3PY 0.00399 0.00020 -0.00010 -0.00003 -0.01058 118 3PZ 0.00833 0.00039 -0.00011 0.00080 0.00397 119 4XX 0.00097 0.00001 0.00003 -0.00001 0.00041 120 4YY 0.00001 0.00001 0.00002 0.00001 0.00070 121 4ZZ -0.00067 0.00003 -0.00004 0.00006 -0.00023 122 4XY -0.00008 -0.00003 -0.00001 0.00000 -0.00035 123 4XZ 0.00032 0.00003 -0.00002 0.00006 0.00035 124 4YZ -0.00006 -0.00003 0.00002 -0.00006 -0.00009 125 15 H 1S 0.00557 -0.00011 -0.00009 0.00020 0.00050 126 2S 0.00864 0.00015 -0.00002 0.00003 -0.00219 127 3PX 0.00015 0.00000 -0.00001 0.00000 -0.00014 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ -0.00004 -0.00001 0.00000 0.00000 0.00016 130 16 H 1S 0.00397 0.00037 -0.00005 0.00037 0.00273 131 2S 0.00066 0.00030 -0.00026 0.00058 0.00075 132 3PX -0.00018 -0.00001 0.00001 -0.00002 0.00009 133 3PY -0.00009 0.00000 0.00000 0.00000 0.00006 134 3PZ -0.00019 0.00000 -0.00002 0.00002 0.00004 135 17 H 1S -0.00219 -0.00015 0.00009 -0.00013 -0.00093 136 2S -0.00406 -0.00013 0.00018 -0.00018 0.00558 137 3PX -0.00015 0.00000 0.00001 -0.00001 -0.00001 138 3PY 0.00002 0.00000 0.00000 0.00000 0.00017 139 3PZ 0.00024 0.00001 -0.00001 0.00001 -0.00017 46 47 48 49 50 46 2S 0.09546 47 3PX 0.00005 0.00014 48 3PY -0.00456 -0.00001 0.00049 49 3PZ -0.00107 0.00002 0.00007 0.00018 50 6 C 1S -0.00593 0.00016 -0.00014 0.00025 2.05229 51 2S 0.01102 -0.00026 0.00021 -0.00041 -0.05464 52 2PX -0.00669 0.00017 -0.00012 0.00001 0.00027 53 2PY 0.04478 -0.00090 0.00061 -0.00145 0.00699 54 2PZ -0.00042 -0.00018 -0.00010 -0.00020 0.00222 55 3S 0.04007 -0.00014 -0.00079 -0.00045 -0.18915 56 3PX -0.00232 -0.00022 -0.00017 0.00020 -0.00044 57 3PY 0.03329 -0.00045 -0.00021 -0.00074 -0.01151 58 3PZ 0.00429 0.00013 -0.00026 -0.00019 -0.00365 59 4XX -0.00068 -0.00001 0.00000 0.00001 -0.01455 60 4YY 0.00016 0.00000 0.00002 0.00000 -0.01556 61 4ZZ -0.00082 0.00001 -0.00001 -0.00001 -0.01465 62 4XY 0.00112 -0.00002 0.00000 -0.00004 -0.00004 63 4XZ -0.00071 0.00000 -0.00001 0.00001 -0.00001 64 4YZ 0.00204 -0.00005 0.00001 -0.00007 -0.00037 65 7 H 1S 0.00074 0.00010 0.00005 -0.00003 -0.05684 66 2S 0.00067 0.00021 -0.00014 -0.00012 -0.01378 67 3PX -0.00015 0.00000 0.00000 0.00000 0.00263 68 3PY 0.00067 -0.00001 0.00002 -0.00003 -0.00058 69 3PZ 0.00015 0.00000 0.00000 0.00000 -0.00523 70 8 H 1S -0.01800 0.00030 -0.00023 0.00047 -0.05684 71 2S -0.01966 0.00041 -0.00014 0.00069 -0.01378 72 3PX 0.00021 0.00000 0.00000 -0.00001 0.00274 73 3PY 0.00060 -0.00002 0.00001 -0.00004 -0.00347 74 3PZ 0.00051 -0.00002 0.00001 -0.00002 0.00389 75 9 H 1S 0.00073 -0.00009 0.00002 0.00008 -0.05684 76 2S 0.00067 -0.00017 -0.00020 0.00010 -0.01378 77 3PX 0.00006 0.00000 0.00000 0.00001 -0.00559 78 3PY 0.00070 -0.00003 0.00002 -0.00002 -0.00176 79 3PZ 0.00003 -0.00001 0.00000 0.00000 -0.00050 80 10 C 1S -0.00117 0.00003 -0.00004 0.00004 -0.00213 81 2S 0.00105 -0.00016 0.00025 -0.00014 0.00488 82 2PX 0.00790 0.00071 -0.00064 0.00031 -0.00704 83 2PY 0.00271 0.00043 0.00012 0.00037 -0.01050 84 2PZ 0.00759 0.00029 -0.00042 0.00011 -0.00325 85 3S -0.00899 -0.00116 0.00067 -0.00006 0.00376 86 3PX 0.00853 0.00075 -0.00050 0.00026 -0.00063 87 3PY -0.00278 0.00041 0.00031 0.00003 -0.00481 88 3PZ -0.00257 0.00021 0.00011 -0.00004 -0.00152 89 4XX -0.00071 0.00002 -0.00002 0.00003 0.00021 90 4YY 0.00102 0.00001 -0.00002 -0.00002 -0.00103 91 4ZZ 0.00000 0.00002 -0.00002 -0.00001 0.00014 92 4XY 0.00004 -0.00006 0.00004 -0.00005 -0.00028 93 4XZ -0.00010 0.00005 -0.00003 0.00004 -0.00009 94 4YZ -0.00008 -0.00002 0.00004 0.00000 -0.00048 95 11 H 1S 0.00557 0.00019 0.00007 0.00012 -0.00688 96 2S 0.00864 -0.00001 -0.00015 0.00002 -0.00593 97 3PX -0.00006 0.00000 0.00001 0.00000 -0.00032 98 3PY -0.00014 0.00000 0.00000 -0.00001 -0.00004 99 3PZ -0.00001 0.00000 0.00000 0.00000 -0.00001 100 12 H 1S 0.00397 0.00029 -0.00043 0.00010 0.00239 101 2S 0.00065 0.00047 -0.00040 0.00035 -0.00116 102 3PX -0.00017 0.00002 -0.00001 0.00002 -0.00006 103 3PY 0.00021 0.00001 -0.00001 0.00001 -0.00001 104 3PZ 0.00006 0.00000 0.00000 0.00000 -0.00001 105 13 H 1S -0.00219 -0.00009 0.00017 -0.00011 0.00239 106 2S -0.00406 -0.00012 0.00016 -0.00021 -0.00116 107 3PX 0.00026 0.00001 -0.00001 0.00001 -0.00006 108 3PY 0.00010 0.00001 0.00000 0.00001 -0.00001 109 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 110 14 C 1S -0.00116 0.00003 -0.00004 0.00004 -0.00213 111 2S 0.00104 -0.00009 0.00025 -0.00017 0.00488 112 2PX 0.00209 -0.00001 -0.00005 -0.00023 0.00285 113 2PY 0.00190 0.00007 0.00017 0.00043 -0.00907 114 2PZ 0.01099 0.00009 -0.00085 0.00078 -0.00894 115 3S -0.00903 0.00036 0.00090 -0.00093 0.00375 116 3PX -0.00570 -0.00007 0.00030 -0.00028 0.00004 117 3PY -0.00480 -0.00025 0.00034 0.00026 -0.00471 118 3PZ 0.00563 -0.00014 -0.00047 0.00073 -0.00190 119 4XX -0.00001 -0.00002 0.00000 -0.00004 0.00027 120 4YY 0.00090 -0.00001 -0.00003 0.00001 -0.00095 121 4ZZ -0.00058 0.00002 -0.00004 0.00005 0.00000 122 4XY -0.00038 0.00001 0.00002 0.00001 0.00005 123 4XZ 0.00024 0.00000 -0.00004 0.00004 0.00003 124 4YZ 0.00028 -0.00002 0.00006 -0.00006 -0.00064 125 15 H 1S -0.00220 -0.00008 0.00017 -0.00011 0.00239 126 2S -0.00406 -0.00015 0.00015 -0.00018 -0.00116 127 3PX -0.00013 0.00000 0.00001 -0.00001 0.00004 128 3PY 0.00005 0.00000 0.00000 0.00001 0.00000 129 3PZ 0.00025 0.00001 -0.00001 0.00001 -0.00005 130 16 H 1S 0.00398 0.00004 -0.00047 0.00024 0.00239 131 2S 0.00068 0.00015 -0.00045 0.00053 -0.00116 132 3PX 0.00009 0.00000 0.00001 -0.00001 0.00003 133 3PY 0.00025 0.00001 -0.00001 0.00001 0.00000 134 3PZ -0.00009 0.00001 -0.00001 0.00003 -0.00006 135 17 H 1S 0.00559 0.00000 0.00004 0.00024 -0.00688 136 2S 0.00865 0.00005 -0.00014 -0.00001 -0.00593 137 3PX 0.00005 0.00000 0.00000 0.00000 0.00016 138 3PY -0.00012 0.00000 0.00000 -0.00001 0.00003 139 3PZ -0.00007 0.00000 0.00001 0.00000 -0.00028 51 52 53 54 55 51 2S 0.30131 52 2PX -0.00050 0.41416 53 2PY -0.01299 -0.00164 0.37142 54 2PZ -0.00411 -0.00052 -0.01356 0.40991 55 3S 0.29759 0.00067 0.01787 0.00567 0.32711 56 3PX 0.00052 0.19875 -0.00108 -0.00034 0.00144 57 3PY 0.01369 -0.00108 0.17054 -0.00896 0.03811 58 3PZ 0.00434 -0.00034 -0.00895 0.19596 0.01208 59 4XX -0.00680 -0.01589 -0.00634 -0.00150 -0.00652 60 4YY -0.00641 0.00236 0.01475 0.00838 -0.00441 61 4ZZ -0.00676 0.01371 -0.00376 -0.00540 -0.00631 62 4XY 0.00002 -0.00573 0.00279 -0.00464 0.00009 63 4XZ 0.00001 -0.00124 -0.00464 0.01589 0.00003 64 4YZ 0.00014 -0.00464 0.01018 -0.00276 0.00077 65 7 H 1S 0.10897 0.11943 -0.02048 -0.23480 0.10275 66 2S 0.03384 0.08443 -0.02416 -0.16975 0.02820 67 3PX -0.00462 0.00445 0.00092 0.00568 -0.00451 68 3PY 0.00119 0.00140 0.00765 -0.00250 0.00166 69 3PZ 0.00925 0.00587 -0.00159 -0.00451 0.00921 70 8 H 1S 0.10898 0.12397 -0.15136 0.17758 0.10276 71 2S 0.03384 0.08765 -0.11709 0.12303 0.02821 72 3PX -0.00480 0.00423 0.00416 -0.00421 -0.00468 73 3PY 0.00628 0.00468 0.00174 0.00675 0.00663 74 3PZ -0.00677 -0.00408 0.00585 0.00163 -0.00647 75 9 H 1S 0.10898 -0.25276 -0.07416 -0.02075 0.10277 76 2S 0.03384 -0.17982 -0.06227 -0.01779 0.02821 77 3PX 0.00983 -0.00563 -0.00461 -0.00132 0.00964 78 3PY 0.00328 -0.00561 0.00606 -0.00032 0.00370 79 3PZ 0.00093 -0.00164 -0.00033 0.00716 0.00107 80 10 C 1S 0.00488 0.00874 0.00927 0.00285 0.00375 81 2S -0.00950 -0.01379 -0.01960 -0.00607 -0.01095 82 2PX 0.01615 0.02293 0.04259 0.01316 0.01671 83 2PY 0.01789 0.02107 0.03668 0.01461 0.07098 84 2PZ 0.00551 0.00633 0.01439 -0.00559 0.02232 85 3S -0.01096 -0.06734 -0.03432 -0.01016 -0.01952 86 3PX 0.00543 0.03448 0.02939 0.00864 0.00889 87 3PY 0.00860 0.01325 0.01851 0.01478 0.03074 88 3PZ 0.00268 0.00353 0.01462 -0.02393 0.00966 89 4XX -0.00066 -0.00090 -0.00229 -0.00072 -0.00178 90 4YY 0.00189 0.00321 0.00445 0.00144 0.00433 91 4ZZ -0.00006 0.00051 -0.00064 -0.00027 -0.00122 92 4XY 0.00025 0.00045 0.00265 0.00089 0.00004 93 4XZ 0.00008 0.00016 0.00091 0.00011 0.00001 94 4YZ 0.00079 0.00109 0.00208 0.00054 0.00226 95 11 H 1S 0.01145 0.01382 0.02903 0.00906 0.04774 96 2S 0.01103 0.01770 0.03978 0.01244 0.04008 97 3PX 0.00053 0.00046 0.00169 0.00053 0.00018 98 3PY 0.00005 0.00019 0.00001 -0.00005 -0.00086 99 3PZ 0.00001 0.00006 -0.00006 0.00013 -0.00027 100 12 H 1S -0.00332 -0.00452 -0.00642 -0.00572 -0.01647 101 2S 0.00104 -0.00474 -0.01000 0.00241 -0.00902 102 3PX 0.00030 0.00027 0.00091 0.00001 0.00075 103 3PY 0.00005 -0.00025 0.00056 -0.00012 0.00065 104 3PZ 0.00011 0.00035 0.00044 0.00010 0.00091 105 13 H 1S -0.00332 -0.00444 -0.00858 0.00106 -0.01645 106 2S 0.00104 -0.00485 -0.00680 -0.00764 -0.00901 107 3PX 0.00030 0.00027 0.00074 0.00051 0.00073 108 3PY 0.00011 0.00000 0.00056 0.00044 0.00106 109 3PZ -0.00007 -0.00044 -0.00013 0.00010 -0.00039 110 14 C 1S 0.00488 -0.00375 0.00747 0.01003 0.00376 111 2S -0.00950 0.00564 -0.01681 -0.01724 -0.01096 112 2PX -0.00689 -0.00380 -0.01513 -0.01783 -0.00416 113 2PY 0.01457 -0.00478 0.02518 0.02279 0.06796 114 2PZ 0.01875 -0.01380 0.04244 0.03263 0.03436 115 3S -0.01094 0.03099 -0.02011 -0.06670 -0.01951 116 3PX -0.00216 -0.01447 -0.00535 -0.02876 -0.00261 117 3PY 0.00750 0.00243 0.01295 0.01156 0.02908 118 3PZ 0.00702 -0.02573 0.02629 0.03058 0.01626 119 4XX -0.00037 0.00005 -0.00160 -0.00045 -0.00181 120 4YY 0.00182 -0.00126 0.00288 0.00357 0.00442 121 4ZZ -0.00027 -0.00007 -0.00036 -0.00031 -0.00128 122 4XY -0.00003 -0.00005 -0.00106 -0.00049 0.00040 123 4XZ 0.00020 -0.00035 0.00029 0.00051 0.00008 124 4YZ 0.00100 -0.00054 0.00391 0.00254 0.00206 125 15 H 1S -0.00332 0.00487 -0.00724 -0.00429 -0.01646 126 2S 0.00104 -0.00271 -0.00649 -0.00886 -0.00901 127 3PX -0.00022 0.00015 -0.00049 -0.00063 -0.00091 128 3PY 0.00003 0.00026 0.00043 0.00013 0.00082 129 3PZ 0.00023 0.00032 0.00068 0.00036 0.00056 130 16 H 1S -0.00332 -0.00133 -0.00597 -0.00755 -0.01646 131 2S 0.00104 0.00646 -0.00838 -0.00403 -0.00900 132 3PX -0.00006 0.00002 -0.00021 0.00022 0.00028 133 3PY 0.00000 -0.00005 0.00044 -0.00022 0.00058 134 3PZ 0.00032 -0.00037 0.00095 0.00048 0.00118 135 17 H 1S 0.01145 -0.00512 0.02630 0.01995 0.04774 136 2S 0.01103 -0.00642 0.03631 0.02630 0.04008 137 3PX -0.00026 0.00017 -0.00081 -0.00036 -0.00014 138 3PY -0.00006 -0.00009 -0.00039 -0.00004 -0.00090 139 3PZ 0.00046 -0.00008 0.00133 0.00081 -0.00009 56 57 58 59 60 56 3PX 0.09758 57 3PY -0.00050 0.08462 58 3PZ -0.00016 -0.00412 0.09630 59 4XX -0.00761 -0.00331 -0.00081 0.00104 60 4YY 0.00109 0.00603 0.00371 -0.00013 0.00115 61 4ZZ 0.00654 -0.00214 -0.00272 -0.00016 0.00005 62 4XY -0.00279 0.00130 -0.00223 0.00022 -0.00003 63 4XZ -0.00061 -0.00223 0.00759 0.00007 0.00016 64 4YZ -0.00223 0.00461 -0.00144 0.00000 0.00031 65 7 H 1S 0.05760 -0.00092 -0.10976 -0.00547 -0.00705 66 2S 0.04026 -0.00791 -0.07954 -0.00287 -0.00489 67 3PX 0.00211 0.00006 0.00260 -0.00012 0.00026 68 3PY 0.00065 0.00356 -0.00119 -0.00020 0.00025 69 3PZ 0.00283 -0.00008 -0.00194 -0.00037 -0.00027 70 8 H 1S 0.05978 -0.06368 0.08797 -0.00514 -0.00317 71 2S 0.04179 -0.05208 0.05960 -0.00263 -0.00189 72 3PX 0.00200 0.00160 -0.00214 -0.00012 0.00018 73 3PY 0.00223 0.00116 0.00330 -0.00037 0.00013 74 3PZ -0.00198 0.00220 0.00057 0.00019 0.00035 75 9 H 1S -0.12085 -0.02665 -0.00713 0.00896 -0.00669 76 2S -0.08532 -0.02602 -0.00732 0.00755 -0.00455 77 3PX -0.00267 -0.00142 -0.00038 0.00010 -0.00040 78 3PY -0.00264 0.00298 -0.00013 0.00004 0.00015 79 3PZ -0.00077 -0.00014 0.00343 0.00002 0.00012 80 10 C 1S 0.00470 0.00186 0.00054 -0.00094 0.00001 81 2S -0.00725 -0.00727 -0.00223 0.00180 -0.00034 82 2PX 0.01260 0.02360 0.00706 -0.00251 0.00051 83 2PY 0.00747 0.03835 0.02115 -0.00361 0.00048 84 2PZ 0.00192 0.02096 -0.02189 -0.00112 0.00004 85 3S -0.02873 -0.01637 -0.00489 0.00447 -0.00134 86 3PX 0.01592 0.01560 0.00451 -0.00240 0.00098 87 3PY 0.00321 0.01708 0.01333 -0.00194 0.00055 88 3PZ 0.00057 0.01319 -0.02083 -0.00061 -0.00003 89 4XX -0.00052 -0.00184 -0.00059 0.00010 0.00004 90 4YY 0.00144 0.00322 0.00060 -0.00032 0.00011 91 4ZZ 0.00027 -0.00082 0.00015 0.00001 -0.00006 92 4XY 0.00021 0.00086 0.00047 -0.00005 0.00016 93 4XZ 0.00007 0.00048 -0.00045 -0.00002 0.00009 94 4YZ 0.00048 0.00135 0.00108 -0.00013 0.00007 95 11 H 1S 0.00480 0.03032 0.00958 -0.00221 0.00058 96 2S 0.00811 0.03115 0.00980 -0.00238 0.00109 97 3PX 0.00028 0.00068 0.00021 -0.00006 0.00005 98 3PY 0.00014 -0.00053 -0.00006 0.00000 0.00000 99 3PZ 0.00004 -0.00006 -0.00038 0.00000 0.00000 100 12 H 1S -0.00154 -0.00303 -0.01548 0.00087 -0.00022 101 2S -0.00191 -0.00501 -0.00765 0.00052 -0.00027 102 3PX 0.00017 0.00048 0.00046 -0.00007 0.00001 103 3PY -0.00012 0.00067 -0.00016 -0.00001 0.00000 104 3PZ 0.00012 0.00044 0.00017 -0.00006 0.00001 105 13 H 1S -0.00124 -0.01140 0.01092 0.00086 -0.00028 106 2S -0.00178 -0.00851 0.00339 0.00050 -0.00063 107 3PX 0.00016 0.00065 -0.00010 -0.00007 0.00000 108 3PY -0.00003 0.00064 0.00049 -0.00005 0.00001 109 3PZ -0.00017 -0.00012 0.00021 0.00004 0.00000 110 14 C 1S -0.00219 0.00087 0.00450 0.00001 0.00018 111 2S 0.00314 -0.00578 -0.00820 0.00018 -0.00062 112 2PX -0.01933 -0.00360 -0.01886 -0.00034 -0.00086 113 2PY 0.00417 0.03462 0.01665 -0.00076 0.00092 114 2PZ -0.01585 0.03141 0.01377 0.00028 0.00187 115 3S 0.01313 -0.01033 -0.02894 -0.00043 -0.00176 116 3PX -0.01559 -0.00103 -0.01827 0.00039 -0.00089 117 3PY 0.00494 0.01559 0.00643 -0.00048 0.00059 118 3PZ -0.01595 0.01775 0.01218 0.00060 0.00154 119 4XX 0.00038 -0.00142 -0.00017 0.00008 -0.00007 120 4YY -0.00074 0.00257 0.00181 -0.00004 0.00011 121 4ZZ -0.00019 -0.00084 -0.00049 -0.00006 0.00006 122 4XY 0.00064 -0.00038 0.00016 0.00004 -0.00006 123 4XZ -0.00023 0.00029 0.00032 0.00004 -0.00002 124 4YZ 0.00016 0.00206 0.00148 -0.00008 0.00016 125 15 H 1S 0.01233 -0.00945 0.00312 0.00057 -0.00017 126 2S 0.00557 -0.00745 -0.00083 0.00076 -0.00041 127 3PX 0.00032 -0.00048 -0.00019 0.00002 -0.00001 128 3PY 0.00039 0.00053 0.00026 -0.00001 0.00002 129 3PZ -0.00008 0.00055 0.00016 -0.00001 0.00003 130 16 H 1S -0.01179 -0.00451 -0.00958 0.00035 -0.00012 131 2S -0.00452 -0.00538 -0.00614 0.00001 -0.00013 132 3PX -0.00006 -0.00002 0.00001 -0.00002 -0.00001 133 3PY -0.00026 0.00058 -0.00017 0.00000 0.00002 134 3PZ 0.00014 0.00071 0.00049 0.00000 0.00004 135 17 H 1S -0.00063 0.02954 0.01269 -0.00053 0.00107 136 2S -0.00221 0.02967 0.01573 -0.00065 0.00150 137 3PX -0.00023 -0.00028 -0.00036 -0.00001 -0.00003 138 3PY -0.00002 -0.00068 -0.00009 0.00001 -0.00002 139 3PZ -0.00025 0.00040 0.00029 -0.00001 0.00006 61 62 63 64 65 61 4ZZ 0.00089 62 4XY -0.00018 0.00023 63 4XZ -0.00023 -0.00017 0.00068 64 4YZ -0.00020 0.00018 -0.00022 0.00042 65 7 H 1S 0.00528 0.00076 -0.00922 -0.00021 0.20910 66 2S 0.00491 0.00040 -0.00668 -0.00027 0.13572 67 3PX 0.00015 -0.00012 0.00019 -0.00007 -0.00368 68 3PY -0.00004 0.00007 -0.00018 0.00020 0.00175 69 3PZ 0.00008 -0.00004 -0.00017 -0.00007 0.00767 70 8 H 1S 0.00107 -0.00484 0.00816 -0.00649 -0.01752 71 2S 0.00167 -0.00363 0.00582 -0.00513 -0.02617 72 3PX 0.00025 0.00002 -0.00022 0.00008 0.00164 73 3PY -0.00008 -0.00012 0.00023 -0.00002 -0.00035 74 3PZ -0.00008 0.00008 0.00001 0.00019 -0.00489 75 9 H 1S -0.00951 0.00341 0.00084 0.00111 -0.01752 76 2S -0.00586 0.00264 0.00067 0.00050 -0.02617 77 3PX -0.00032 0.00006 0.00002 -0.00004 0.00294 78 3PY -0.00031 0.00011 -0.00007 0.00023 -0.00062 79 3PZ -0.00016 -0.00006 0.00028 -0.00003 -0.00420 80 10 C 1S 0.00025 -0.00063 -0.00018 -0.00009 0.00239 81 2S -0.00028 0.00100 0.00029 -0.00004 -0.00332 82 2PX 0.00123 -0.00398 -0.00121 -0.00024 0.00643 83 2PY 0.00015 -0.00266 -0.00082 0.00010 0.00504 84 2PZ 0.00014 -0.00082 -0.00018 0.00021 0.00526 85 3S -0.00181 0.00194 0.00054 0.00017 -0.01646 86 3PX 0.00117 -0.00213 -0.00064 -0.00004 0.00707 87 3PY 0.00015 -0.00141 -0.00013 0.00004 -0.00099 88 3PZ 0.00025 -0.00013 -0.00094 0.00033 0.01415 89 4XX -0.00005 0.00017 0.00005 0.00003 -0.00011 90 4YY 0.00002 -0.00014 -0.00003 0.00004 0.00057 91 4ZZ 0.00007 -0.00007 -0.00003 -0.00005 0.00042 92 4XY -0.00005 0.00011 0.00003 0.00012 -0.00051 93 4XZ -0.00006 0.00002 0.00003 -0.00003 -0.00026 94 4YZ -0.00002 -0.00002 -0.00002 0.00003 0.00022 95 11 H 1S -0.00002 -0.00152 -0.00046 0.00027 0.00272 96 2S -0.00005 -0.00131 -0.00039 0.00048 0.00073 97 3PX 0.00001 -0.00007 -0.00002 0.00002 -0.00001 98 3PY 0.00001 0.00003 0.00000 0.00000 0.00007 99 3PZ 0.00000 0.00000 0.00002 0.00000 -0.00009 100 12 H 1S 0.00023 -0.00029 0.00005 -0.00026 0.00051 101 2S 0.00006 -0.00064 0.00028 -0.00057 -0.00219 102 3PX 0.00001 -0.00008 -0.00004 -0.00001 0.00021 103 3PY 0.00000 -0.00005 -0.00002 0.00000 0.00002 104 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00006 105 13 H 1S 0.00030 -0.00020 -0.00022 -0.00016 -0.00093 106 2S 0.00043 -0.00035 -0.00060 0.00002 0.00558 107 3PX 0.00002 -0.00009 -0.00001 0.00001 -0.00007 108 3PY 0.00000 -0.00005 -0.00001 0.00000 -0.00018 109 3PZ 0.00000 -0.00002 -0.00001 0.00000 -0.00015 110 14 C 1S -0.00088 0.00015 0.00063 -0.00033 -0.00688 111 2S 0.00162 -0.00026 -0.00108 0.00033 0.01145 112 2PX 0.00142 -0.00054 -0.00087 0.00126 0.01141 113 2PY -0.00300 0.00057 0.00157 -0.00068 -0.01509 114 2PZ -0.00366 0.00160 0.00245 -0.00252 -0.02753 115 3S 0.00352 -0.00018 -0.00318 0.00038 0.04774 116 3PX 0.00055 0.00006 -0.00118 0.00079 0.01368 117 3PY -0.00130 0.00023 0.00081 -0.00036 -0.00629 118 3PZ -0.00270 0.00084 0.00176 -0.00082 -0.02841 119 4XX 0.00004 0.00005 0.00000 -0.00002 0.00022 120 4YY -0.00027 0.00004 0.00018 -0.00006 -0.00227 121 4ZZ 0.00008 -0.00010 -0.00006 0.00012 0.00040 122 4XY -0.00002 0.00002 0.00000 -0.00004 0.00025 123 4XZ -0.00007 0.00001 0.00005 -0.00014 -0.00060 124 4YZ -0.00012 0.00001 0.00005 0.00013 -0.00144 125 15 H 1S 0.00048 0.00022 -0.00031 -0.00044 0.00272 126 2S -0.00005 0.00057 -0.00020 -0.00043 0.00398 127 3PX 0.00006 -0.00001 -0.00005 0.00001 0.00044 128 3PY -0.00003 0.00001 0.00001 -0.00002 -0.00010 129 3PZ -0.00005 0.00004 0.00004 -0.00006 -0.00027 130 16 H 1S 0.00065 0.00008 -0.00019 -0.00056 0.00272 131 2S 0.00042 -0.00012 0.00008 -0.00094 0.00398 132 3PX 0.00001 -0.00002 0.00000 0.00004 -0.00004 133 3PY -0.00002 0.00002 0.00000 -0.00002 0.00000 134 3PZ -0.00011 0.00002 0.00005 -0.00005 -0.00053 135 17 H 1S -0.00218 0.00056 0.00116 -0.00053 -0.01380 136 2S -0.00220 0.00048 0.00119 -0.00016 -0.01801 137 3PX 0.00004 -0.00002 -0.00001 0.00001 0.00029 138 3PY 0.00003 -0.00002 -0.00001 0.00003 0.00009 139 3PZ -0.00005 0.00002 0.00004 -0.00002 -0.00052 66 67 68 69 70 66 2S 0.09547 67 3PX -0.00202 0.00020 68 3PY 0.00081 -0.00002 0.00019 69 3PZ 0.00415 -0.00015 0.00006 0.00043 70 8 H 1S -0.02617 0.00174 -0.00309 0.00376 0.20910 71 2S -0.02205 0.00183 -0.00258 0.00138 0.13572 72 3PX 0.00179 0.00007 0.00010 -0.00006 -0.00382 73 3PY -0.00130 0.00005 0.00004 0.00018 0.00583 74 3PZ -0.00265 0.00010 0.00006 -0.00031 -0.00518 75 9 H 1S -0.02618 -0.00485 -0.00174 0.00029 -0.01752 76 2S -0.02205 -0.00285 -0.00162 -0.00109 -0.02618 77 3PX 0.00079 -0.00024 -0.00006 0.00026 0.00302 78 3PY -0.00109 -0.00010 0.00012 0.00000 -0.00291 79 3PZ -0.00318 0.00007 -0.00005 -0.00007 0.00301 80 10 C 1S -0.00116 0.00000 0.00006 0.00003 0.00239 81 2S 0.00104 0.00000 -0.00027 -0.00018 -0.00332 82 2PX 0.00716 0.00040 0.00081 0.00042 0.00636 83 2PY 0.00824 -0.00002 0.00040 0.00059 0.00719 84 2PZ -0.00299 -0.00022 -0.00022 0.00013 -0.00152 85 3S -0.00901 -0.00067 -0.00070 -0.00093 -0.01646 86 3PX 0.00640 0.00053 0.00060 0.00042 0.00679 87 3PY 0.00175 0.00015 0.00020 0.00024 0.00739 88 3PZ 0.00656 -0.00038 0.00021 0.00027 -0.01226 89 4XX -0.00023 -0.00002 -0.00004 -0.00001 -0.00011 90 4YY 0.00004 0.00002 0.00007 0.00007 0.00070 91 4ZZ 0.00050 0.00001 0.00000 0.00001 0.00029 92 4XY -0.00057 0.00002 0.00006 0.00000 -0.00057 93 4XZ -0.00067 0.00000 0.00003 0.00000 -0.00007 94 4YZ 0.00026 0.00001 0.00005 0.00003 0.00002 95 11 H 1S 0.00397 0.00003 0.00035 0.00040 0.00272 96 2S 0.00067 0.00017 0.00061 0.00032 0.00074 97 3PX -0.00005 0.00001 0.00004 0.00001 -0.00001 98 3PY -0.00009 0.00000 0.00001 0.00000 0.00001 99 3PZ -0.00026 0.00000 -0.00001 0.00000 0.00012 100 12 H 1S -0.00219 0.00002 -0.00018 -0.00011 -0.00093 101 2S -0.00406 0.00000 -0.00028 -0.00007 0.00558 102 3PX 0.00028 0.00000 0.00002 0.00001 -0.00007 103 3PY 0.00007 0.00000 0.00000 0.00000 -0.00023 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 105 13 H 1S 0.00558 0.00019 0.00014 -0.00005 0.00050 106 2S 0.00864 -0.00008 0.00007 0.00011 -0.00219 107 3PX -0.00012 0.00000 -0.00001 0.00000 0.00021 108 3PY 0.00002 0.00000 0.00000 0.00000 0.00005 109 3PZ 0.00009 0.00001 0.00000 0.00000 -0.00004 110 14 C 1S -0.00593 0.00004 0.00032 0.00005 0.00239 111 2S 0.01103 -0.00007 -0.00052 -0.00007 -0.00332 112 2PX 0.01586 -0.00004 -0.00074 0.00007 -0.00588 113 2PY -0.01948 -0.00002 0.00054 0.00018 0.00543 114 2PZ -0.03768 0.00035 0.00155 0.00009 0.00551 115 3S 0.04008 -0.00045 -0.00014 0.00079 -0.01646 116 3PX 0.01347 -0.00045 -0.00020 0.00009 -0.01527 117 3PY -0.00960 0.00006 0.00030 0.00015 0.00421 118 3PZ -0.02930 0.00019 0.00064 -0.00048 0.00042 119 4XX 0.00023 -0.00001 -0.00002 -0.00001 0.00016 120 4YY -0.00242 0.00002 0.00006 0.00000 0.00087 121 4ZZ 0.00084 0.00000 -0.00004 -0.00001 -0.00015 122 4XY 0.00012 -0.00002 -0.00001 0.00000 0.00013 123 4XZ -0.00088 0.00001 0.00003 0.00000 0.00028 124 4YZ -0.00122 0.00002 0.00006 -0.00002 -0.00031 125 15 H 1S 0.00073 -0.00007 0.00003 -0.00009 0.00051 126 2S 0.00067 -0.00026 0.00010 0.00004 -0.00219 127 3PX 0.00038 -0.00001 -0.00001 0.00000 -0.00014 128 3PY -0.00022 0.00000 0.00001 0.00000 0.00000 129 3PZ -0.00055 0.00001 0.00003 0.00001 0.00016 130 16 H 1S 0.00074 0.00012 -0.00001 0.00001 -0.00093 131 2S 0.00067 0.00013 0.00002 0.00025 0.00558 132 3PX 0.00017 0.00000 -0.00002 0.00000 0.00010 133 3PY -0.00018 0.00000 0.00001 0.00000 -0.00021 134 3PZ -0.00066 0.00000 0.00003 0.00000 -0.00008 135 17 H 1S -0.01801 0.00009 0.00059 0.00006 0.00272 136 2S -0.01967 0.00020 0.00079 -0.00008 0.00073 137 3PX 0.00040 0.00000 -0.00003 0.00000 0.00010 138 3PY 0.00029 0.00000 -0.00001 0.00000 0.00002 139 3PZ -0.00065 0.00001 0.00004 0.00000 0.00005 71 72 73 74 75 71 2S 0.09547 72 3PX -0.00210 0.00021 73 3PY 0.00304 -0.00010 0.00032 74 3PZ -0.00288 0.00011 -0.00013 0.00029 75 9 H 1S -0.02617 -0.00487 -0.00129 -0.00114 0.20910 76 2S -0.02205 -0.00284 -0.00196 0.00001 0.13572 77 3PX 0.00084 -0.00025 0.00010 -0.00024 0.00792 78 3PY -0.00272 -0.00004 0.00004 0.00007 0.00342 79 3PZ 0.00195 -0.00011 0.00012 0.00002 0.00100 80 10 C 1S -0.00116 0.00000 0.00006 0.00001 -0.00688 81 2S 0.00104 0.00000 -0.00032 0.00000 0.01145 82 2PX 0.00727 0.00040 0.00091 0.00011 -0.02568 83 2PY 0.00505 -0.00016 0.00049 -0.00034 -0.02044 84 2PZ 0.00706 0.00016 0.00046 0.00005 -0.00621 85 3S -0.00901 -0.00066 -0.00111 0.00037 0.04774 86 3PX 0.00629 0.00054 0.00073 -0.00001 -0.02940 87 3PY 0.00525 -0.00010 0.00044 -0.00012 -0.01251 88 3PZ -0.00448 0.00038 -0.00011 0.00003 -0.00366 89 4XX -0.00022 -0.00002 -0.00004 -0.00001 0.00116 90 4YY 0.00039 0.00002 0.00012 -0.00001 -0.00247 91 4ZZ 0.00013 0.00001 -0.00001 -0.00001 -0.00034 92 4XY -0.00086 0.00002 0.00005 0.00004 -0.00049 93 4XZ 0.00023 0.00001 0.00001 0.00001 -0.00017 94 4YZ -0.00032 0.00000 0.00003 -0.00001 -0.00086 95 11 H 1S 0.00397 0.00002 0.00051 -0.00012 -0.01379 96 2S 0.00067 0.00016 0.00068 0.00009 -0.01800 97 3PX -0.00005 0.00001 0.00003 0.00001 -0.00060 98 3PY -0.00022 0.00000 0.00000 0.00000 -0.00004 99 3PZ 0.00016 0.00000 0.00001 0.00000 -0.00001 100 12 H 1S 0.00558 0.00019 0.00009 0.00012 0.00272 101 2S 0.00865 -0.00008 0.00012 -0.00004 0.00398 102 3PX -0.00012 0.00000 -0.00001 0.00000 -0.00043 103 3PY 0.00007 0.00000 0.00000 0.00001 -0.00005 104 3PZ -0.00006 0.00000 0.00000 0.00000 -0.00030 105 13 H 1S -0.00219 0.00002 -0.00022 -0.00001 0.00272 106 2S -0.00406 0.00000 -0.00027 -0.00010 0.00397 107 3PX 0.00028 0.00000 0.00002 0.00001 -0.00042 108 3PY 0.00006 -0.00001 0.00000 0.00000 -0.00022 109 3PZ 0.00004 0.00000 0.00000 0.00000 0.00022 110 14 C 1S -0.00116 0.00000 0.00006 0.00001 0.00239 111 2S 0.00104 0.00007 -0.00031 -0.00004 -0.00333 112 2PX 0.00143 0.00009 -0.00014 -0.00001 0.00031 113 2PY 0.00421 -0.00026 0.00033 -0.00032 0.00416 114 2PZ 0.01041 -0.00036 0.00096 0.00052 0.00878 115 3S -0.00902 0.00087 -0.00089 -0.00051 -0.01646 116 3PX -0.00795 0.00012 -0.00053 0.00004 0.00884 117 3PY 0.00320 -0.00007 0.00027 -0.00017 -0.00074 118 3PZ 0.00371 -0.00044 0.00047 0.00062 0.01312 119 4XX -0.00015 0.00000 -0.00002 -0.00001 0.00033 120 4YY 0.00060 -0.00005 0.00009 0.00001 0.00078 121 4ZZ -0.00014 0.00000 -0.00001 0.00000 -0.00023 122 4XY -0.00005 -0.00001 -0.00003 -0.00003 0.00035 123 4XZ 0.00048 -0.00001 0.00000 0.00001 0.00024 124 4YZ -0.00074 0.00000 0.00008 0.00004 -0.00016 125 15 H 1S -0.00219 0.00002 -0.00021 -0.00002 -0.00093 126 2S -0.00406 -0.00003 -0.00027 -0.00008 0.00558 127 3PX -0.00012 0.00000 -0.00001 0.00000 -0.00005 128 3PY 0.00001 0.00000 0.00000 0.00000 -0.00017 129 3PZ 0.00026 0.00000 0.00002 0.00000 -0.00016 130 16 H 1S 0.00558 -0.00001 0.00006 0.00023 0.00050 131 2S 0.00865 -0.00002 0.00013 -0.00008 -0.00219 132 3PX -0.00001 0.00000 0.00000 -0.00001 -0.00005 133 3PY 0.00009 0.00000 0.00000 0.00001 -0.00002 134 3PZ -0.00012 0.00000 -0.00001 0.00000 0.00021 135 17 H 1S 0.00398 -0.00023 0.00048 0.00002 0.00272 136 2S 0.00067 -0.00015 0.00064 0.00027 0.00074 137 3PX 0.00021 0.00000 -0.00001 -0.00001 -0.00009 138 3PY -0.00018 0.00000 -0.00001 0.00000 0.00006 139 3PZ 0.00001 0.00000 0.00003 0.00002 -0.00005 76 77 78 79 80 76 2S 0.09547 77 3PX 0.00433 0.00046 78 3PY 0.00172 0.00011 0.00022 79 3PZ 0.00050 0.00003 0.00003 0.00014 80 10 C 1S -0.00593 -0.00005 0.00031 0.00010 2.05229 81 2S 0.01103 0.00009 -0.00050 -0.00016 -0.05464 82 2PX -0.03552 -0.00049 0.00144 0.00047 -0.00700 83 2PY -0.02688 -0.00006 0.00086 0.00023 -0.00211 84 2PZ -0.00816 -0.00001 0.00021 0.00022 -0.00059 85 3S 0.04008 0.00092 0.00006 0.00001 -0.18915 86 3PX -0.02936 -0.00071 0.00042 0.00014 0.01153 87 3PY -0.01577 -0.00012 0.00037 0.00023 0.00348 88 3PZ -0.00470 -0.00003 0.00023 -0.00028 0.00098 89 4XX 0.00158 0.00003 -0.00007 -0.00002 -0.01556 90 4YY -0.00250 -0.00003 0.00007 0.00003 -0.01464 91 4ZZ -0.00042 -0.00001 0.00000 -0.00001 -0.01456 92 4XY -0.00011 -0.00003 0.00002 0.00000 -0.00035 93 4XZ -0.00006 -0.00001 0.00001 0.00001 -0.00010 94 4YZ -0.00085 -0.00001 0.00003 0.00000 -0.00003 95 11 H 1S -0.01801 -0.00012 0.00056 0.00018 -0.05684 96 2S -0.01966 -0.00033 0.00071 0.00023 -0.01378 97 3PX -0.00081 -0.00002 0.00005 0.00002 0.00029 98 3PY 0.00012 0.00000 0.00000 0.00000 0.00560 99 3PZ 0.00005 0.00000 0.00000 0.00001 0.00177 100 12 H 1S 0.00073 -0.00004 -0.00003 0.00010 -0.05684 101 2S 0.00067 0.00014 0.00002 0.00024 -0.01378 102 3PX -0.00061 0.00000 0.00003 0.00000 0.00281 103 3PY -0.00029 0.00000 0.00002 0.00000 -0.00337 104 3PZ -0.00021 0.00000 0.00000 0.00000 0.00392 105 13 H 1S 0.00074 -0.00004 0.00003 -0.00010 -0.05684 106 2S 0.00067 0.00014 0.00016 -0.00018 -0.01378 107 3PX -0.00061 0.00000 0.00003 0.00002 0.00272 108 3PY -0.00036 0.00000 0.00002 0.00001 -0.00048 109 3PZ 0.00002 0.00000 0.00001 0.00000 -0.00520 110 14 C 1S -0.00116 0.00001 0.00006 0.00002 -0.00213 111 2S 0.00104 -0.00010 -0.00028 -0.00013 0.00488 112 2PX -0.00775 0.00014 -0.00059 -0.00051 0.01166 113 2PY 0.00610 0.00045 0.00027 0.00016 0.00196 114 2PZ 0.00559 0.00019 0.00061 0.00052 -0.00553 115 3S -0.00901 -0.00032 -0.00065 -0.00113 0.00376 116 3PX 0.00213 0.00031 -0.00002 -0.00055 0.00490 117 3PY 0.00113 0.00014 0.00012 0.00008 0.00137 118 3PZ 0.00902 0.00018 0.00063 0.00059 -0.00003 119 4XX 0.00060 0.00000 -0.00003 0.00000 -0.00110 120 4YY 0.00032 0.00004 0.00006 0.00005 0.00017 121 4ZZ -0.00062 0.00000 0.00001 0.00000 0.00025 122 4XY 0.00063 0.00002 -0.00001 -0.00001 -0.00043 123 4XZ 0.00018 0.00000 0.00002 0.00001 0.00009 124 4YZ -0.00023 -0.00001 0.00009 0.00005 0.00002 125 15 H 1S 0.00558 -0.00016 0.00010 0.00015 -0.00688 126 2S 0.00864 0.00011 0.00010 -0.00001 -0.00593 127 3PX 0.00013 0.00000 0.00000 0.00000 0.00009 128 3PY 0.00006 0.00000 0.00000 0.00000 -0.00005 129 3PZ -0.00005 -0.00001 -0.00001 0.00000 -0.00031 130 16 H 1S -0.00219 -0.00007 -0.00020 -0.00006 0.00239 131 2S -0.00406 0.00000 -0.00028 -0.00007 -0.00116 132 3PX -0.00015 0.00000 -0.00001 0.00000 0.00002 133 3PY 0.00001 0.00000 0.00000 -0.00001 0.00000 134 3PZ 0.00024 0.00000 0.00002 0.00000 -0.00006 135 17 H 1S 0.00398 0.00025 0.00038 0.00027 0.00239 136 2S 0.00068 0.00006 0.00059 0.00038 -0.00116 137 3PX -0.00017 0.00000 -0.00003 -0.00001 0.00002 138 3PY -0.00010 0.00000 0.00000 0.00000 -0.00001 139 3PZ -0.00019 -0.00001 0.00003 0.00002 -0.00006 81 82 83 84 85 81 2S 0.30131 82 2PX 0.01301 0.37128 83 2PY 0.00392 -0.01295 0.41030 84 2PZ 0.00111 -0.00365 -0.00110 0.41391 85 3S 0.29760 -0.01791 -0.00540 -0.00153 0.32713 86 3PX -0.01372 0.17045 -0.00856 -0.00241 -0.03819 87 3PY -0.00414 -0.00855 0.19622 -0.00073 -0.01152 88 3PZ -0.00117 -0.00241 -0.00072 0.19860 -0.00325 89 4XX -0.00641 -0.01542 -0.00658 -0.00171 -0.00440 90 4YY -0.00677 0.00054 0.01206 0.01159 -0.00633 91 4ZZ -0.00680 0.01021 -0.00689 -0.01027 -0.00651 92 4XY 0.00014 -0.00808 -0.00096 -0.00402 0.00074 93 4XZ 0.00004 -0.00211 -0.00402 0.01021 0.00021 94 4YZ 0.00001 -0.00402 0.01324 -0.00843 0.00006 95 11 H 1S 0.10897 0.00746 0.25178 0.07979 0.10276 96 2S 0.03384 0.01493 0.18166 0.05747 0.02821 97 3PX -0.00069 0.00787 -0.00204 -0.00065 -0.00117 98 3PY -0.00990 -0.00104 -0.00619 -0.00425 -0.00984 99 3PZ -0.00313 -0.00034 -0.00424 0.00591 -0.00311 100 12 H 1S 0.10897 0.12169 -0.15413 0.17678 0.10275 101 2S 0.03384 0.09603 -0.10652 0.12633 0.02820 102 3PX -0.00513 0.00368 0.00499 -0.00559 -0.00551 103 3PY 0.00587 0.00422 0.00307 0.00511 0.00559 104 3PZ -0.00690 -0.00493 0.00538 0.00084 -0.00680 105 13 H 1S 0.10897 0.11727 -0.02330 -0.23563 0.10276 106 2S 0.03384 0.09289 -0.01363 -0.16647 0.02821 107 3PX -0.00495 0.00394 0.00081 0.00730 -0.00534 108 3PY 0.00078 0.00058 0.00728 -0.00054 0.00062 109 3PZ 0.00912 0.00632 -0.00082 -0.00363 0.00888 110 14 C 1S 0.00488 -0.01072 -0.00127 0.00733 0.00375 111 2S -0.00949 0.02187 0.00354 -0.01095 -0.01095 112 2PX -0.02058 0.04809 0.01178 -0.01922 -0.07350 113 2PY -0.00258 0.00673 -0.00811 0.00035 -0.01888 114 2PZ 0.01345 -0.04040 -0.00561 0.01403 0.00750 115 3S -0.01096 0.04574 -0.00170 -0.06101 -0.01953 116 3PX -0.00950 0.02723 0.01164 -0.01694 -0.03213 117 3PY -0.00167 0.00786 -0.02434 0.00830 -0.00788 118 3PZ 0.00420 -0.03281 0.00383 0.02618 0.00485 119 4XX 0.00194 -0.00569 -0.00106 0.00256 0.00429 120 4YY -0.00010 0.00089 0.00038 0.00052 -0.00126 121 4ZZ -0.00065 0.00281 0.00073 -0.00054 -0.00170 122 4XY 0.00075 -0.00192 -0.00021 0.00077 0.00219 123 4XZ 0.00015 0.00146 0.00051 0.00038 0.00082 124 4YZ -0.00006 0.00091 0.00007 -0.00010 0.00027 125 15 H 1S 0.01145 -0.03126 -0.00645 0.00983 0.04774 126 2S 0.01102 -0.04261 -0.00907 0.01227 0.04007 127 3PX -0.00014 0.00034 0.00000 -0.00022 0.00082 128 3PY 0.00008 -0.00035 0.00004 -0.00005 0.00030 129 3PZ 0.00050 -0.00170 -0.00046 0.00021 0.00028 130 16 H 1S -0.00332 0.00729 0.00484 -0.00422 -0.01647 131 2S 0.00104 0.01056 -0.00323 -0.00243 -0.00901 132 3PX -0.00010 0.00068 -0.00008 0.00033 -0.00080 133 3PY -0.00006 0.00032 0.00004 -0.00026 -0.00077 134 3PZ 0.00030 -0.00090 0.00002 0.00022 0.00077 135 17 H 1S -0.00332 0.00917 -0.00183 -0.00262 -0.01646 136 2S 0.00104 0.00779 0.00667 -0.00479 -0.00901 137 3PX -0.00015 0.00069 0.00051 0.00000 -0.00115 138 3PY 0.00012 -0.00034 0.00010 0.00041 0.00051 139 3PZ 0.00026 -0.00064 -0.00039 0.00015 0.00046 86 87 88 89 90 86 3PX 0.08459 87 3PY -0.00393 0.09642 88 3PZ -0.00110 -0.00033 0.09751 89 4XX -0.00635 -0.00286 -0.00074 0.00112 90 4YY 0.00060 0.00589 0.00556 -0.00005 0.00101 91 4ZZ 0.00516 -0.00320 -0.00488 0.00000 -0.00019 92 4XY -0.00361 -0.00034 -0.00190 0.00037 -0.00013 93 4XZ -0.00094 -0.00190 0.00493 0.00011 0.00017 94 4YZ -0.00190 0.00634 -0.00401 -0.00003 0.00016 95 11 H 1S -0.00534 0.11803 0.03750 -0.00687 0.00767 96 2S 0.00352 0.08525 0.02701 -0.00478 0.00664 97 3PX 0.00362 -0.00097 -0.00031 -0.00029 -0.00003 98 3PY 0.00024 -0.00273 -0.00197 0.00033 -0.00010 99 3PZ 0.00008 -0.00196 0.00284 0.00011 0.00010 100 12 H 1S 0.04943 -0.07659 0.08400 -0.00494 -0.00148 101 2S 0.04206 -0.05170 0.05973 -0.00321 -0.00014 102 3PX 0.00200 0.00243 -0.00263 -0.00013 0.00010 103 3PY 0.00150 0.00129 0.00241 -0.00034 0.00013 104 3PZ -0.00182 0.00274 0.00044 0.00022 0.00031 105 13 H 1S 0.04731 -0.01386 -0.11374 -0.00516 -0.00922 106 2S 0.04057 -0.00756 -0.07942 -0.00338 -0.00565 107 3PX 0.00210 0.00045 0.00347 -0.00013 0.00034 108 3PY 0.00016 0.00344 -0.00028 -0.00016 0.00018 109 3PZ 0.00227 -0.00062 -0.00181 -0.00038 -0.00029 110 14 C 1S -0.00266 0.00028 0.00433 -0.00021 0.00027 111 2S 0.00847 0.00092 -0.00614 0.00002 -0.00031 112 2PX 0.04423 0.01918 -0.00545 0.00056 -0.00053 113 2PY 0.01538 -0.02251 0.00704 0.00009 0.00011 114 2PZ -0.02130 0.00256 0.00735 -0.00072 0.00141 115 3S 0.02123 -0.00019 -0.02583 -0.00058 -0.00178 116 3PX 0.02111 0.01191 -0.00448 -0.00010 -0.00036 117 3PY 0.00900 -0.02068 0.00752 0.00012 -0.00028 118 3PZ -0.01666 0.00409 0.01176 0.00021 0.00127 119 4XX -0.00363 -0.00049 0.00096 0.00013 0.00000 120 4YY 0.00094 -0.00022 0.00044 -0.00010 0.00009 121 4ZZ 0.00193 0.00075 -0.00031 0.00005 -0.00005 122 4XY -0.00135 -0.00082 0.00039 0.00003 -0.00001 123 4XZ 0.00004 0.00036 0.00005 -0.00020 0.00008 124 4YZ 0.00043 -0.00047 0.00002 -0.00005 0.00004 125 15 H 1S -0.03100 -0.00850 0.00095 0.00006 0.00004 126 2S -0.03239 -0.00815 0.00406 0.00062 -0.00001 127 3PX -0.00037 -0.00006 -0.00025 -0.00002 -0.00001 128 3PY -0.00019 -0.00040 0.00005 0.00000 0.00001 129 3PZ -0.00078 -0.00010 0.00014 0.00002 0.00001 130 16 H 1S 0.00377 0.01497 -0.00357 -0.00028 0.00024 131 2S 0.00551 0.00718 -0.00226 -0.00046 -0.00001 132 3PX 0.00073 -0.00006 0.00023 0.00001 -0.00001 133 3PY 0.00036 0.00007 -0.00004 0.00000 0.00001 134 3PZ -0.00047 -0.00046 0.00021 -0.00001 0.00002 135 17 H 1S 0.01108 -0.01101 0.00264 -0.00032 0.00038 136 2S 0.00857 -0.00368 0.00034 -0.00070 0.00061 137 3PX 0.00074 0.00046 0.00005 0.00001 0.00000 138 3PY -0.00026 0.00025 0.00011 0.00000 0.00000 139 3PZ -0.00051 0.00017 0.00002 -0.00003 0.00002 91 92 93 94 95 91 4ZZ 0.00094 92 4XY -0.00013 0.00029 93 4XZ -0.00025 -0.00005 0.00040 94 4YZ -0.00012 0.00015 -0.00031 0.00065 95 11 H 1S -0.00804 -0.00143 -0.00049 0.00642 0.20910 96 2S -0.00471 -0.00112 -0.00037 0.00464 0.13572 97 3PX 0.00027 -0.00015 -0.00004 -0.00012 -0.00134 98 3PY 0.00038 0.00007 -0.00004 -0.00010 -0.00818 99 3PZ -0.00002 -0.00004 0.00019 -0.00025 -0.00258 100 12 H 1S -0.00083 -0.00390 0.00536 -0.00975 -0.01752 101 2S 0.00050 -0.00324 0.00394 -0.00702 -0.02617 102 3PX 0.00026 -0.00006 -0.00020 0.00023 0.00023 103 3PY -0.00018 -0.00015 0.00008 -0.00005 0.00509 104 3PZ -0.00010 0.00007 -0.00001 0.00020 0.00083 105 13 H 1S 0.00713 -0.00001 -0.00638 0.00288 -0.01752 106 2S 0.00618 -0.00032 -0.00489 0.00198 -0.02617 107 3PX 0.00002 -0.00017 0.00013 -0.00017 0.00024 108 3PY -0.00010 -0.00003 -0.00009 0.00024 0.00464 109 3PZ 0.00009 -0.00009 -0.00012 -0.00001 0.00226 110 14 C 1S -0.00074 0.00003 0.00079 -0.00006 0.00239 111 2S 0.00147 -0.00023 -0.00135 0.00010 -0.00332 112 2PX 0.00307 -0.00061 -0.00403 -0.00020 -0.00624 113 2PY 0.00059 -0.00028 -0.00018 0.00010 -0.00406 114 2PZ -0.00108 0.00033 0.00382 0.00043 0.00624 115 3S 0.00368 -0.00030 -0.00297 0.00069 -0.01646 116 3PX 0.00173 -0.00039 -0.00223 0.00021 -0.00073 117 3PY 0.00049 -0.00016 0.00023 -0.00076 -0.01272 118 3PZ -0.00158 0.00031 0.00231 0.00013 0.00942 119 4XX -0.00028 0.00010 0.00017 -0.00003 0.00041 120 4YY 0.00002 -0.00003 0.00005 0.00002 0.00048 121 4ZZ 0.00007 -0.00003 -0.00014 -0.00003 -0.00001 122 4XY -0.00011 0.00001 0.00008 0.00000 0.00027 123 4XZ 0.00003 -0.00008 0.00014 0.00001 0.00059 124 4YZ 0.00000 0.00004 -0.00004 0.00002 0.00019 125 15 H 1S -0.00175 0.00051 0.00193 0.00009 0.00271 126 2S -0.00196 0.00070 0.00184 0.00003 0.00073 127 3PX 0.00001 0.00000 0.00001 0.00000 -0.00007 128 3PY -0.00001 0.00000 0.00002 0.00002 0.00009 129 3PZ -0.00004 0.00003 0.00009 0.00001 -0.00004 130 16 H 1S 0.00093 -0.00021 0.00009 0.00004 0.00051 131 2S 0.00078 -0.00041 0.00051 -0.00026 -0.00219 132 3PX 0.00002 -0.00001 -0.00007 -0.00002 -0.00006 133 3PY 0.00004 -0.00001 0.00000 0.00001 -0.00002 134 3PZ -0.00006 0.00000 0.00008 0.00002 0.00021 135 17 H 1S 0.00082 -0.00017 0.00000 0.00029 -0.00093 136 2S 0.00040 -0.00002 0.00013 0.00058 0.00559 137 3PX 0.00004 -0.00002 -0.00007 0.00000 0.00019 138 3PY -0.00005 0.00000 0.00001 -0.00001 0.00013 139 3PZ -0.00003 0.00002 0.00008 0.00000 -0.00006 96 97 98 99 100 96 2S 0.09546 97 3PX -0.00058 0.00019 98 3PY -0.00443 0.00004 0.00047 99 3PZ -0.00140 0.00001 0.00011 0.00016 100 12 H 1S -0.02617 0.00262 -0.00341 0.00286 0.20910 101 2S -0.02205 0.00217 -0.00105 0.00246 0.13572 102 3PX 0.00106 0.00008 0.00014 -0.00008 -0.00490 103 3PY 0.00291 0.00005 -0.00030 -0.00002 0.00447 104 3PZ 0.00152 -0.00011 0.00015 0.00003 -0.00560 105 13 H 1S -0.02618 0.00254 -0.00112 -0.00435 -0.01752 106 2S -0.02205 0.00212 0.00057 -0.00266 -0.02618 107 3PX 0.00105 0.00008 0.00007 0.00015 0.00224 108 3PY 0.00326 -0.00002 -0.00013 -0.00009 -0.00246 109 3PZ 0.00042 0.00011 -0.00027 -0.00014 0.00395 110 14 C 1S -0.00117 -0.00006 -0.00003 -0.00001 0.00239 111 2S 0.00105 0.00027 0.00018 0.00002 -0.00332 112 2PX -0.00923 0.00055 0.00064 -0.00006 -0.00812 113 2PY 0.00421 -0.00040 0.00011 0.00021 0.00261 114 2PZ 0.00499 -0.00073 -0.00026 0.00028 0.00465 115 3S -0.00900 0.00084 0.00080 -0.00068 -0.01647 116 3PX -0.00304 0.00035 0.00027 -0.00021 -0.00804 117 3PY -0.00536 0.00003 0.00027 0.00043 0.01327 118 3PZ 0.00701 -0.00066 -0.00033 0.00038 0.00322 119 4XX -0.00013 -0.00010 -0.00006 0.00002 0.00050 120 4YY 0.00067 0.00000 -0.00001 0.00001 0.00030 121 4ZZ -0.00024 0.00005 0.00001 -0.00001 0.00007 122 4XY 0.00026 -0.00004 -0.00003 0.00000 0.00012 123 4XZ 0.00058 0.00004 -0.00001 0.00000 0.00069 124 4YZ 0.00054 0.00003 0.00000 0.00000 0.00001 125 15 H 1S 0.00397 -0.00036 -0.00038 0.00003 0.00272 126 2S 0.00066 -0.00064 -0.00028 0.00011 0.00073 127 3PX 0.00010 0.00001 0.00000 0.00000 -0.00001 128 3PY 0.00024 -0.00001 0.00000 0.00000 -0.00012 129 3PZ -0.00008 -0.00003 0.00000 0.00001 0.00001 130 16 H 1S -0.00219 0.00018 0.00011 0.00003 -0.00093 131 2S -0.00406 0.00027 0.00007 0.00004 0.00558 132 3PX -0.00012 0.00001 0.00000 0.00001 0.00024 133 3PY 0.00005 0.00000 0.00000 0.00000 -0.00003 134 3PZ 0.00025 -0.00002 -0.00001 0.00000 -0.00002 135 17 H 1S 0.00558 -0.00017 0.00008 0.00015 0.00050 136 2S 0.00865 -0.00006 -0.00012 -0.00007 -0.00219 137 3PX -0.00001 0.00000 0.00000 0.00000 -0.00008 138 3PY -0.00011 0.00001 0.00000 0.00000 0.00008 139 3PZ -0.00011 0.00001 0.00000 0.00000 0.00018 101 102 103 104 105 101 2S 0.09546 102 3PX -0.00253 0.00028 103 3PY 0.00249 -0.00009 0.00025 104 3PZ -0.00305 0.00013 -0.00014 0.00029 105 13 H 1S -0.02617 0.00215 0.00028 -0.00469 0.20910 106 2S -0.02205 0.00242 -0.00051 -0.00240 0.13572 107 3PX 0.00247 0.00004 0.00005 0.00009 -0.00477 108 3PY -0.00178 0.00009 0.00007 0.00007 0.00039 109 3PZ 0.00162 -0.00006 0.00019 -0.00030 0.00725 110 14 C 1S -0.00117 -0.00006 -0.00001 -0.00001 -0.00688 111 2S 0.00105 0.00032 0.00000 0.00006 0.01145 112 2PX -0.00645 0.00062 -0.00029 0.00024 0.02475 113 2PY -0.00568 0.00030 0.00001 -0.00004 0.00163 114 2PZ 0.00735 -0.00094 -0.00010 0.00031 -0.02236 115 3S -0.00900 0.00120 -0.00048 -0.00038 0.04774 116 3PX -0.00610 0.00054 -0.00012 0.00011 0.01751 117 3PY 0.00551 -0.00018 -0.00001 -0.00032 -0.00150 118 3PZ 0.00442 -0.00071 0.00009 0.00048 -0.02693 119 4XX 0.00010 -0.00013 0.00000 0.00000 -0.00256 120 4YY 0.00005 0.00001 0.00001 0.00001 -0.00024 121 4ZZ 0.00015 0.00005 0.00002 -0.00001 0.00115 122 4XY -0.00011 -0.00002 0.00001 0.00000 -0.00082 123 4XZ 0.00095 0.00002 0.00003 -0.00001 -0.00011 124 4YZ -0.00031 0.00002 0.00001 -0.00001 0.00031 125 15 H 1S 0.00397 -0.00050 0.00013 -0.00009 -0.01379 126 2S 0.00066 -0.00070 -0.00006 0.00005 -0.01799 127 3PX 0.00022 0.00001 0.00000 0.00000 0.00015 128 3PY -0.00017 0.00000 0.00000 0.00000 -0.00010 129 3PZ 0.00002 -0.00004 -0.00001 0.00001 -0.00058 130 16 H 1S 0.00558 -0.00013 -0.00008 0.00019 0.00272 131 2S 0.00864 -0.00010 0.00003 -0.00011 0.00397 132 3PX -0.00005 0.00000 0.00000 -0.00001 0.00014 133 3PY 0.00004 0.00000 0.00000 0.00000 0.00022 134 3PZ -0.00014 0.00001 0.00000 0.00000 -0.00046 135 17 H 1S -0.00219 0.00021 0.00002 0.00006 0.00272 136 2S -0.00406 0.00026 0.00010 0.00003 0.00397 137 3PX -0.00011 0.00000 0.00000 0.00001 0.00028 138 3PY 0.00001 0.00000 0.00000 0.00000 -0.00029 139 3PZ 0.00026 -0.00002 -0.00001 0.00000 -0.00034 106 107 108 109 110 106 2S 0.09546 107 3PX -0.00246 0.00027 108 3PY 0.00026 0.00000 0.00013 109 3PZ 0.00398 -0.00015 0.00002 0.00041 110 14 C 1S -0.00593 -0.00030 -0.00010 -0.00008 2.05229 111 2S 0.01102 0.00048 0.00017 0.00015 -0.05464 112 2PX 0.03284 0.00107 0.00033 0.00028 0.00331 113 2PY 0.00182 -0.00003 0.00012 -0.00010 -0.00063 114 2PZ -0.03110 -0.00120 -0.00052 -0.00060 -0.00652 115 3S 0.04008 -0.00022 0.00015 0.00088 -0.18915 116 3PX 0.02075 0.00041 0.00028 0.00027 -0.00544 117 3PY -0.00049 0.00015 -0.00031 -0.00001 0.00103 118 3PZ -0.02649 -0.00026 -0.00016 -0.00071 0.01074 119 4XX -0.00246 -0.00006 -0.00003 -0.00005 -0.01478 120 4YY -0.00034 0.00000 0.00001 0.00000 -0.01456 121 4ZZ 0.00146 0.00006 0.00002 0.00004 -0.01543 122 4XY -0.00087 -0.00003 0.00000 -0.00001 0.00005 123 4XZ -0.00056 0.00000 0.00000 0.00002 0.00051 124 4YZ 0.00029 0.00001 0.00001 0.00001 -0.00010 125 15 H 1S -0.01800 -0.00054 -0.00020 -0.00018 -0.05684 126 2S -0.01965 -0.00065 -0.00028 -0.00041 -0.01378 127 3PX 0.00002 0.00001 0.00000 0.00001 -0.00563 128 3PY -0.00018 -0.00001 0.00000 -0.00001 -0.00168 129 3PZ -0.00079 -0.00004 -0.00002 -0.00002 -0.00040 130 16 H 1S 0.00073 0.00004 -0.00011 -0.00002 -0.05684 131 2S 0.00066 -0.00005 -0.00021 0.00018 -0.01378 132 3PX 0.00040 0.00003 0.00001 0.00001 0.00270 133 3PY 0.00010 0.00000 0.00000 0.00000 -0.00339 134 3PZ -0.00058 -0.00003 0.00000 -0.00001 0.00398 135 17 H 1S 0.00073 -0.00002 0.00009 -0.00007 -0.05684 136 2S 0.00066 -0.00017 0.00021 0.00008 -0.01378 137 3PX 0.00046 0.00002 0.00001 0.00001 0.00018 138 3PY -0.00012 0.00000 0.00000 0.00000 0.00559 139 3PZ -0.00052 -0.00003 -0.00002 -0.00001 0.00184 111 112 113 114 115 111 2S 0.30131 112 2PX -0.00614 0.40465 113 2PY 0.00117 0.00182 0.41387 114 2PZ 0.01212 0.01888 -0.00359 0.37698 115 3S 0.29760 0.00847 -0.00159 -0.01668 0.32713 116 3PX 0.00648 0.19248 0.00120 0.01247 0.01804 117 3PY -0.00123 0.00120 0.19857 -0.00236 -0.00341 118 3PZ -0.01278 0.01246 -0.00237 0.17422 -0.03556 119 4XX -0.00671 -0.01161 -0.00986 -0.00294 -0.00605 120 4YY -0.00680 0.00438 0.01450 0.00860 -0.00650 121 4ZZ -0.00646 0.00944 -0.00505 -0.01001 -0.00468 122 4XY -0.00002 -0.01152 0.00581 -0.00509 -0.00010 123 4XZ -0.00020 -0.00487 -0.00509 0.01165 -0.00108 124 4YZ 0.00004 -0.00509 0.00846 -0.00598 0.00020 125 15 H 1S 0.10897 -0.25183 -0.07646 -0.02349 0.10275 126 2S 0.03383 -0.18335 -0.05342 -0.00770 0.02820 127 3PX 0.00997 -0.00657 -0.00407 -0.00077 0.00999 128 3PY 0.00293 -0.00384 0.00616 -0.00004 0.00283 129 3PZ 0.00054 0.00021 0.00024 0.00800 0.00007 130 16 H 1S 0.10898 0.12482 -0.15372 0.17494 0.10276 131 2S 0.03384 0.08407 -0.10826 0.13318 0.02821 132 3PX -0.00466 0.00493 0.00323 -0.00447 -0.00433 133 3PY 0.00594 0.00347 0.00268 0.00581 0.00577 134 3PZ -0.00717 -0.00526 0.00645 -0.00002 -0.00747 135 17 H 1S 0.10898 0.01063 0.25222 0.07802 0.10277 136 2S 0.03384 0.00300 0.17993 0.06436 0.02821 137 3PX -0.00022 0.00744 0.00032 -0.00024 0.00001 138 3PY -0.00983 -0.00016 -0.00571 -0.00473 -0.00967 139 3PZ -0.00340 -0.00043 -0.00565 0.00586 -0.00379 116 117 118 119 120 116 3PX 0.09470 117 3PY 0.00055 0.09750 118 3PZ 0.00573 -0.00109 0.08632 119 4XX -0.00579 -0.00467 -0.00101 0.00093 120 4YY 0.00196 0.00696 0.00438 -0.00026 0.00106 121 4ZZ 0.00411 -0.00234 -0.00392 0.00014 -0.00005 122 4XY -0.00549 0.00275 -0.00246 0.00024 -0.00003 123 4XZ -0.00213 -0.00246 0.00523 0.00015 0.00006 124 4YZ -0.00246 0.00409 -0.00279 -0.00003 0.00014 125 15 H 1S -0.11653 -0.03746 -0.01957 0.00716 -0.00790 126 2S -0.08544 -0.02571 -0.00699 0.00622 -0.00463 127 3PX -0.00279 -0.00201 -0.00103 0.00009 -0.00043 128 3PY -0.00172 0.00292 -0.00026 -0.00009 0.00012 129 3PZ 0.00016 0.00008 0.00361 -0.00006 0.00018 130 16 H 1S 0.06406 -0.07450 0.07558 -0.00323 -0.00247 131 2S 0.04164 -0.05177 0.05996 -0.00155 -0.00073 132 3PX 0.00212 0.00160 -0.00172 -0.00009 0.00015 133 3PY 0.00190 0.00123 0.00232 -0.00031 0.00014 134 3PZ -0.00269 0.00310 0.00038 0.00013 0.00032 135 17 H 1S 0.00930 0.12014 0.02910 -0.00898 0.00863 136 2S 0.00311 0.08519 0.02726 -0.00560 0.00732 137 3PX 0.00350 0.00014 -0.00002 -0.00021 0.00008 138 3PY -0.00045 -0.00267 -0.00154 0.00036 -0.00011 139 3PZ -0.00025 -0.00265 0.00290 0.00017 0.00001 121 122 123 124 125 121 4ZZ 0.00093 122 4XY -0.00023 0.00048 123 4XZ -0.00038 -0.00008 0.00055 124 4YZ -0.00008 0.00031 -0.00024 0.00040 125 15 H 1S -0.00650 0.00628 0.00323 0.00182 0.20910 126 2S -0.00444 0.00458 0.00260 0.00116 0.13572 127 3PX -0.00025 0.00013 0.00009 0.00001 0.00837 128 3PY -0.00022 0.00019 -0.00003 0.00017 0.00228 129 3PZ -0.00024 -0.00009 0.00023 -0.00012 -0.00030 130 16 H 1S -0.00154 -0.00777 0.00551 -0.00735 -0.01752 131 2S -0.00058 -0.00547 0.00447 -0.00550 -0.02617 132 3PX 0.00027 -0.00004 -0.00024 0.00008 -0.00508 133 3PY -0.00020 -0.00013 0.00009 -0.00007 -0.00076 134 3PZ -0.00008 0.00024 0.00002 0.00018 -0.00053 135 17 H 1S -0.00689 0.00223 -0.00095 0.00405 -0.01752 136 2S -0.00457 0.00155 -0.00024 0.00305 -0.02618 137 3PX 0.00019 -0.00020 -0.00011 -0.00009 -0.00469 138 3PY 0.00036 -0.00002 -0.00005 -0.00005 -0.00216 139 3PZ -0.00004 -0.00014 0.00027 -0.00018 -0.00020 126 127 128 129 130 126 2S 0.09547 127 3PX 0.00451 0.00048 128 3PY 0.00126 0.00010 0.00016 129 3PZ -0.00003 -0.00001 0.00001 0.00018 130 16 H 1S -0.02617 0.00281 -0.00238 0.00362 0.20910 131 2S -0.02205 0.00058 -0.00206 0.00271 0.13571 132 3PX -0.00310 -0.00026 -0.00004 -0.00010 -0.00337 133 3PY -0.00130 0.00010 0.00007 0.00013 0.00469 134 3PZ 0.00077 -0.00022 0.00008 0.00000 -0.00649 135 17 H 1S -0.02618 0.00081 0.00472 0.00193 -0.01752 136 2S -0.02205 -0.00084 0.00299 0.00150 -0.02618 137 3PX -0.00340 -0.00013 -0.00007 -0.00001 0.00190 138 3PY -0.00022 -0.00026 -0.00018 -0.00012 -0.00352 139 3PZ 0.00051 -0.00007 -0.00011 0.00012 0.00327 131 132 133 134 135 131 2S 0.09546 132 3PX -0.00191 0.00021 133 3PY 0.00258 -0.00010 0.00025 134 3PZ -0.00341 0.00009 -0.00014 0.00035 135 17 H 1S -0.02617 -0.00049 0.00499 0.00124 0.20910 136 2S -0.02205 0.00016 0.00278 0.00203 0.13572 137 3PX 0.00128 0.00010 0.00006 -0.00009 0.00019 138 3PY -0.00118 0.00016 -0.00030 0.00015 -0.00796 139 3PZ 0.00298 -0.00007 -0.00002 0.00001 -0.00347 136 137 138 139 136 2S 0.09547 137 3PX 0.00004 0.00014 138 3PY -0.00434 0.00000 0.00046 139 3PZ -0.00176 -0.00002 0.00012 0.00022 Full Mulliken population analysis: 1 2 3 4 5 1 1 P 1S 2.14474 2 2S -0.14821 2.28869 3 2PX 0.00000 0.00000 2.04479 4 2PY 0.00000 0.00000 0.00000 2.04480 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.04480 6 3S -0.00004 -0.07692 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.04118 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.04118 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04118 10 4S 0.00143 -0.03921 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00410 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00410 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00410 14 5XX 0.00007 -0.00546 0.00000 0.00000 0.00000 15 5YY 0.00007 -0.00546 0.00000 0.00000 0.00000 16 5ZZ 0.00007 -0.00546 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S 0.00000 -0.00009 -0.00007 -0.00011 -0.00015 22 2PX 0.00000 -0.00025 -0.00005 -0.00020 -0.00027 23 2PY 0.00000 -0.00038 -0.00020 -0.00017 -0.00041 24 2PZ 0.00001 -0.00051 -0.00027 -0.00041 -0.00036 25 3S 0.00002 -0.00058 -0.00044 -0.00067 -0.00089 26 3PX 0.00002 -0.00078 0.00005 -0.00041 -0.00054 27 3PY 0.00003 -0.00119 -0.00041 -0.00010 -0.00083 28 3PZ 0.00004 -0.00159 -0.00054 -0.00083 -0.00039 29 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 31 4ZZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 32 4XY 0.00000 -0.00002 0.00000 -0.00001 -0.00002 33 4XZ 0.00000 -0.00002 0.00000 -0.00002 -0.00001 34 4YZ 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 35 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S -0.00001 0.00027 0.00001 0.00005 0.00022 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 2S -0.00001 0.00027 0.00016 0.00003 0.00009 42 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 2S -0.00001 0.00027 0.00004 0.00020 0.00005 47 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 -0.00009 0.00000 -0.00030 -0.00003 52 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 53 2PY 0.00001 -0.00103 0.00000 -0.00187 -0.00023 54 2PZ 0.00000 -0.00010 0.00000 -0.00023 0.00000 55 3S 0.00002 -0.00058 0.00000 -0.00181 -0.00018 56 3PX 0.00000 0.00000 -0.00006 -0.00001 0.00000 57 3PY 0.00008 -0.00323 -0.00001 -0.00304 -0.00046 58 3PZ 0.00001 -0.00032 0.00000 -0.00046 0.00005 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 -0.00007 0.00000 -0.00008 -0.00002 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 -0.00002 0.00000 -0.00003 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 0.00027 0.00001 0.00018 0.00010 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2S -0.00001 0.00027 0.00001 0.00028 0.00000 72 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S -0.00001 0.00027 0.00005 0.00021 0.00002 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 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 -0.00009 -0.00030 -0.00003 0.00000 82 2PX 0.00001 -0.00103 -0.00188 -0.00021 -0.00002 83 2PY 0.00000 -0.00009 -0.00021 0.00000 0.00000 84 2PZ 0.00000 -0.00001 -0.00002 0.00000 -0.00002 85 3S 0.00002 -0.00058 -0.00182 -0.00017 -0.00001 86 3PX 0.00008 -0.00324 -0.00307 -0.00042 -0.00003 87 3PY 0.00001 -0.00029 -0.00042 0.00004 0.00000 88 3PZ 0.00000 -0.00002 -0.00003 0.00000 -0.00005 89 4XX 0.00000 -0.00007 -0.00008 -0.00002 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 -0.00002 -0.00003 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00001 0.00027 0.00017 0.00010 0.00001 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S -0.00001 0.00027 0.00025 0.00000 0.00003 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00027 0.00025 0.00001 0.00002 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 -0.00009 -0.00007 0.00000 -0.00026 112 2PX 0.00000 -0.00023 -0.00004 0.00000 -0.00044 113 2PY 0.00000 -0.00001 0.00000 -0.00002 -0.00002 114 2PZ 0.00001 -0.00089 -0.00044 -0.00002 -0.00137 115 3S 0.00002 -0.00058 -0.00041 -0.00001 -0.00157 116 3PX 0.00002 -0.00072 0.00006 -0.00001 -0.00089 117 3PY 0.00000 -0.00003 -0.00001 -0.00005 -0.00003 118 3PZ 0.00007 -0.00281 -0.00089 -0.00003 -0.00214 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 -0.00005 -0.00003 0.00000 -0.00004 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 -0.00004 0.00000 0.00000 -0.00005 124 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 125 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S -0.00001 0.00027 0.00015 0.00000 0.00013 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S -0.00001 0.00027 0.00001 0.00001 0.00027 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S -0.00001 0.00027 0.00003 0.00006 0.00019 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.91171 7 3PX 0.00000 0.51055 8 3PY 0.00000 0.00000 0.51056 9 3PZ 0.00000 0.00000 0.00000 0.51057 10 4S 0.19959 0.00000 0.00000 0.00000 0.08836 11 4PX 0.00000 0.05785 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.05785 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.05784 0.00000 14 5XX -0.00854 0.00000 0.00000 0.00000 -0.00120 15 5YY -0.00854 0.00000 0.00000 0.00000 -0.00120 16 5ZZ -0.00854 0.00000 0.00000 0.00000 -0.00120 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 C 1S -0.00020 -0.00039 -0.00060 -0.00079 0.00127 21 2S 0.00255 0.00561 0.00862 0.01146 -0.00759 22 2PX 0.00654 0.00015 0.00913 0.01213 0.00212 23 2PY 0.01005 0.00913 0.00439 0.01864 0.00325 24 2PZ 0.01336 0.01213 0.01864 0.01151 0.00432 25 3S -0.00023 0.00993 0.01526 0.02028 -0.01747 26 3PX 0.00634 -0.00368 0.00806 0.01071 0.00183 27 3PY 0.00973 0.00807 -0.00180 0.01646 0.00281 28 3PZ 0.01294 0.01071 0.01646 0.00272 0.00374 29 4XX -0.00008 -0.00026 -0.00002 -0.00015 0.00004 30 4YY 0.00020 0.00012 -0.00036 0.00034 0.00021 31 4ZZ 0.00053 0.00042 0.00053 -0.00030 0.00037 32 4XY 0.00040 0.00002 0.00011 0.00056 0.00005 33 4XZ 0.00053 0.00001 0.00056 0.00034 0.00007 34 4YZ 0.00081 0.00056 0.00025 0.00046 0.00010 35 3 H 1S -0.00046 -0.00009 -0.00032 -0.00088 -0.00215 36 2S -0.00390 -0.00039 -0.00193 -0.00808 -0.00431 37 3PX 0.00001 0.00000 0.00001 0.00002 0.00001 38 3PY 0.00001 0.00000 0.00000 0.00006 0.00002 39 3PZ 0.00001 0.00001 0.00003 0.00010 -0.00004 40 4 H 1S -0.00046 -0.00054 -0.00024 -0.00050 -0.00215 41 2S -0.00390 -0.00578 -0.00128 -0.00335 -0.00431 42 3PX 0.00000 0.00004 0.00001 0.00003 -0.00005 43 3PY 0.00001 0.00003 0.00000 0.00002 0.00002 44 3PZ 0.00002 0.00006 0.00002 0.00002 0.00002 45 5 H 1S -0.00046 -0.00022 -0.00074 -0.00034 -0.00215 46 2S -0.00390 -0.00135 -0.00725 -0.00180 -0.00430 47 3PX 0.00001 0.00000 0.00003 0.00001 0.00001 48 3PY 0.00001 0.00002 0.00007 0.00002 -0.00005 49 3PZ 0.00002 0.00001 0.00005 0.00000 0.00002 50 6 C 1S -0.00020 0.00000 -0.00161 -0.00016 0.00127 51 2S 0.00255 0.00003 0.02332 0.00234 -0.00759 52 2PX 0.00004 0.00132 0.00015 0.00001 0.00001 53 2PY 0.02718 0.00015 0.07418 0.01030 0.00880 54 2PZ 0.00273 0.00001 0.01030 -0.00059 0.00088 55 3S -0.00024 0.00006 0.04126 0.00415 -0.01746 56 3PX 0.00004 0.00083 0.00013 0.00001 0.00001 57 3PY 0.02632 0.00013 0.05069 0.00911 0.00763 58 3PZ 0.00264 0.00001 0.00910 -0.00229 0.00077 59 4XX -0.00040 0.00000 -0.00108 -0.00011 -0.00024 60 4YY 0.00262 0.00001 0.00300 0.00077 0.00115 61 4ZZ -0.00030 0.00000 -0.00083 -0.00009 -0.00013 62 4XY 0.00001 0.00047 0.00001 0.00000 0.00000 63 4XZ 0.00000 0.00005 0.00000 0.00000 0.00000 64 4YZ 0.00045 0.00000 0.00092 0.00010 0.00006 65 7 H 1S -0.00046 0.00001 -0.00101 -0.00029 -0.00215 66 2S -0.00390 -0.00021 -0.00661 -0.00358 -0.00430 67 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 68 3PY 0.00004 0.00000 0.00013 0.00007 0.00003 69 3PZ 0.00000 0.00000 0.00002 0.00001 -0.00004 70 8 H 1S -0.00046 0.00001 -0.00132 0.00003 -0.00215 71 2S -0.00390 -0.00023 -0.01020 0.00003 -0.00431 72 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 73 3PY 0.00004 0.00000 0.00024 0.00000 0.00000 74 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 75 9 H 1S -0.00046 -0.00004 -0.00113 -0.00011 -0.00215 76 2S -0.00390 -0.00163 -0.00800 -0.00078 -0.00431 77 3PX -0.00001 0.00000 -0.00002 0.00000 -0.00004 78 3PY 0.00004 0.00003 0.00017 0.00002 0.00002 79 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 80 10 C 1S -0.00020 -0.00162 -0.00015 -0.00001 0.00127 81 2S 0.00255 0.02340 0.00213 0.00017 -0.00759 82 2PX 0.02727 0.07477 0.00940 0.00075 0.00882 83 2PY 0.00248 0.00940 -0.00050 0.00007 0.00080 84 2PZ 0.00020 0.00075 0.00007 0.00115 0.00006 85 3S -0.00023 0.04140 0.00377 0.00030 -0.01747 86 3PX 0.02641 0.05116 0.00830 0.00066 0.00764 87 3PY 0.00240 0.00830 -0.00208 0.00006 0.00070 88 3PZ 0.00019 0.00066 0.00006 0.00059 0.00005 89 4XX 0.00264 0.00305 0.00069 0.00005 0.00115 90 4YY -0.00031 -0.00083 -0.00008 -0.00002 -0.00014 91 4ZZ -0.00039 -0.00111 -0.00007 0.00000 -0.00023 92 4XY 0.00041 0.00083 0.00011 0.00001 0.00005 93 4XZ 0.00003 0.00007 0.00001 0.00046 0.00000 94 4YZ 0.00000 0.00001 0.00000 0.00002 0.00000 95 11 H 1S -0.00046 -0.00098 -0.00029 -0.00003 -0.00215 96 2S -0.00390 -0.00632 -0.00374 -0.00034 -0.00430 97 3PX 0.00004 0.00012 0.00007 0.00001 0.00004 98 3PY 0.00000 0.00001 0.00001 0.00000 -0.00005 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 12 H 1S -0.00046 -0.00125 0.00002 -0.00005 -0.00215 101 2S -0.00390 -0.00935 0.00003 -0.00108 -0.00430 102 3PX 0.00004 0.00021 0.00000 0.00002 0.00001 103 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 105 13 H 1S -0.00046 -0.00124 -0.00007 0.00002 -0.00215 106 2S -0.00390 -0.00922 -0.00040 -0.00078 -0.00431 107 3PX 0.00004 0.00020 0.00001 0.00001 0.00001 108 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 109 3PZ -0.00001 -0.00002 0.00000 0.00000 -0.00003 110 14 C 1S -0.00020 -0.00036 -0.00001 -0.00140 0.00127 111 2S 0.00255 0.00522 0.00019 0.02029 -0.00759 112 2PX 0.00608 -0.00016 0.00018 0.01997 0.00197 113 2PY 0.00022 0.00018 0.00113 0.00072 0.00007 114 2PZ 0.02365 0.01997 0.00072 0.05314 0.00765 115 3S -0.00024 0.00924 0.00033 0.03590 -0.01747 116 3PX 0.00589 -0.00370 0.00016 0.01763 0.00170 117 3PY 0.00021 0.00016 0.00057 0.00063 0.00006 118 3PZ 0.02291 0.01764 0.00063 0.03399 0.00663 119 4XX -0.00011 -0.00024 0.00001 -0.00026 0.00002 120 4YY -0.00039 -0.00021 -0.00001 -0.00095 -0.00023 121 4ZZ 0.00197 0.00128 0.00005 0.00153 0.00093 122 4XY 0.00001 0.00000 0.00007 0.00001 0.00000 123 4XZ 0.00087 0.00001 0.00001 0.00144 0.00011 124 4YZ 0.00003 0.00001 0.00039 0.00006 0.00000 125 15 H 1S -0.00046 -0.00052 0.00001 -0.00078 -0.00215 126 2S -0.00390 -0.00557 -0.00001 -0.00482 -0.00430 127 3PX 0.00000 0.00003 0.00000 0.00003 -0.00005 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00003 0.00009 0.00000 0.00007 0.00004 130 16 H 1S -0.00046 -0.00008 0.00002 -0.00123 -0.00215 131 2S -0.00390 -0.00031 -0.00024 -0.00986 -0.00431 132 3PX 0.00000 0.00000 0.00000 0.00002 0.00001 133 3PY 0.00000 0.00000 0.00000 -0.00001 -0.00001 134 3PZ 0.00003 0.00001 0.00000 0.00020 -0.00001 135 17 H 1S -0.00046 -0.00020 -0.00008 -0.00101 -0.00215 136 2S -0.00389 -0.00125 -0.00197 -0.00718 -0.00431 137 3PX 0.00001 0.00000 0.00001 0.00004 0.00001 138 3PY -0.00001 0.00000 0.00000 -0.00001 -0.00004 139 3PZ 0.00003 0.00003 0.00003 0.00013 0.00002 11 12 13 14 15 11 4PX 0.04360 12 4PY 0.00000 0.04360 13 4PZ 0.00000 0.00000 0.04359 14 5XX 0.00000 0.00000 0.00000 0.01456 15 5YY 0.00000 0.00000 0.00000 -0.00226 0.01500 16 5ZZ 0.00000 0.00000 0.00000 -0.00162 -0.00176 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 C 1S 0.00022 0.00034 0.00045 0.00001 0.00000 21 2S -0.00118 -0.00180 -0.00240 -0.00024 0.00010 22 2PX 0.00285 0.00244 0.00324 -0.00027 0.00056 23 2PY 0.00244 0.00103 0.00497 0.00029 -0.00087 24 2PZ 0.00324 0.00498 0.00014 -0.00004 0.00145 25 3S -0.00417 -0.00640 -0.00851 -0.00110 0.00030 26 3PX 0.00469 0.00193 0.00256 -0.00127 0.00088 27 3PY 0.00193 0.00244 0.00393 0.00016 -0.00161 28 3PZ 0.00256 0.00394 0.00098 0.00004 0.00191 29 4XX 0.00013 -0.00022 0.00018 0.00003 -0.00008 30 4YY 0.00009 0.00022 -0.00009 -0.00005 0.00006 31 4ZZ -0.00008 0.00023 0.00023 -0.00006 -0.00008 32 4XY 0.00002 -0.00001 0.00005 -0.00001 0.00001 33 4XZ -0.00003 0.00005 0.00000 0.00000 0.00002 34 4YZ 0.00005 0.00000 0.00000 -0.00001 -0.00003 35 3 H 1S -0.00098 -0.00172 0.00271 -0.00001 -0.00002 36 2S -0.00151 -0.00273 0.00358 -0.00033 -0.00047 37 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00006 0.00000 0.00000 39 3PZ -0.00002 -0.00002 0.00005 0.00000 0.00000 40 4 H 1S 0.00374 -0.00183 -0.00190 0.00017 -0.00002 41 2S 0.00529 -0.00285 -0.00309 0.00166 -0.00050 42 3PX 0.00003 -0.00004 -0.00002 0.00000 0.00000 43 3PY 0.00002 0.00000 0.00003 0.00000 0.00000 44 3PZ 0.00007 0.00001 0.00000 0.00000 0.00000 45 5 H 1S -0.00108 0.00353 -0.00243 -0.00001 0.00023 46 2S -0.00172 0.00487 -0.00379 -0.00033 0.00190 47 3PX 0.00001 0.00003 0.00001 0.00000 0.00000 48 3PY -0.00001 0.00005 -0.00005 0.00000 0.00001 49 3PZ 0.00002 0.00004 -0.00001 0.00000 0.00000 50 6 C 1S 0.00000 0.00092 0.00009 0.00000 -0.00019 51 2S -0.00001 -0.00488 -0.00049 -0.00036 0.00456 52 2PX 0.00866 0.00004 0.00000 0.00002 0.00005 53 2PY 0.00004 0.00520 0.00275 -0.00120 0.00845 54 2PZ 0.00000 0.00275 0.00588 -0.00012 0.00295 55 3S -0.00003 -0.01731 -0.00174 -0.00305 0.01077 56 3PX 0.01077 0.00003 0.00000 -0.00001 0.00004 57 3PY 0.00003 0.00182 0.00218 -0.00482 0.00864 58 3PZ 0.00000 0.00217 0.00796 -0.00048 0.00295 59 4XX 0.00002 -0.00017 -0.00002 0.00003 -0.00012 60 4YY 0.00000 0.00088 0.00012 -0.00004 0.00037 61 4ZZ -0.00002 -0.00002 0.00000 0.00000 -0.00015 62 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 64 4YZ 0.00000 0.00002 -0.00001 -0.00001 0.00008 65 7 H 1S 0.00068 -0.00399 0.00332 0.00000 -0.00008 66 2S 0.00101 -0.00646 0.00480 0.00001 -0.00114 67 3PX 0.00002 -0.00002 0.00001 0.00000 0.00000 68 3PY 0.00001 0.00003 0.00008 0.00000 0.00000 69 3PZ 0.00001 -0.00006 0.00001 0.00000 0.00000 70 8 H 1S 0.00073 -0.00125 0.00053 0.00000 0.00013 71 2S 0.00109 -0.00255 0.00081 0.00002 0.00023 72 3PX 0.00002 -0.00001 0.00000 0.00000 0.00000 73 3PY 0.00002 0.00008 0.00001 0.00000 0.00002 74 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 75 9 H 1S 0.00342 -0.00308 -0.00033 0.00003 -0.00002 76 2S 0.00507 -0.00518 -0.00054 0.00079 -0.00077 77 3PX -0.00001 -0.00006 -0.00001 0.00000 0.00000 78 3PY 0.00006 0.00004 0.00002 0.00000 0.00001 79 3PZ 0.00001 0.00002 0.00002 0.00000 0.00000 80 10 C 1S 0.00093 0.00008 0.00001 -0.00019 0.00001 81 2S -0.00490 -0.00045 -0.00004 0.00460 -0.00040 82 2PX 0.00528 0.00251 0.00020 0.00866 -0.00107 83 2PY 0.00251 0.00611 0.00002 0.00264 0.00016 84 2PZ 0.00020 0.00002 0.00848 0.00021 -0.00003 85 3S -0.01737 -0.00158 -0.00012 0.01084 -0.00242 86 3PX 0.00186 0.00198 0.00016 0.00879 -0.00315 87 3PY 0.00199 0.00820 0.00001 0.00268 -0.00052 88 3PZ 0.00016 0.00001 0.01059 0.00021 -0.00004 89 4XX 0.00087 0.00013 0.00001 0.00035 -0.00009 90 4YY -0.00020 0.00007 0.00004 -0.00020 0.00003 91 4ZZ 0.00003 -0.00014 -0.00004 -0.00008 0.00000 92 4XY 0.00003 0.00002 0.00000 0.00011 0.00000 93 4XZ 0.00000 0.00000 -0.00003 0.00001 0.00000 94 4YZ 0.00000 -0.00001 0.00003 -0.00001 0.00000 95 11 H 1S -0.00418 0.00381 0.00038 -0.00008 0.00010 96 2S -0.00673 0.00552 0.00055 -0.00121 0.00127 97 3PX 0.00003 0.00008 0.00001 0.00000 0.00000 98 3PY -0.00007 0.00001 0.00001 0.00000 0.00000 99 3PZ -0.00001 0.00001 0.00003 0.00000 0.00000 100 12 H 1S -0.00204 0.00028 0.00177 0.00006 -0.00001 101 2S -0.00368 0.00043 0.00261 -0.00023 -0.00009 102 3PX 0.00006 0.00000 0.00005 0.00001 0.00000 103 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 104 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 105 13 H 1S -0.00215 -0.00044 0.00261 0.00005 -0.00001 106 2S -0.00384 -0.00070 0.00389 -0.00029 -0.00021 107 3PX 0.00006 0.00000 0.00005 0.00001 0.00000 108 3PY 0.00002 0.00003 0.00000 0.00000 0.00000 109 3PZ -0.00004 -0.00001 -0.00001 0.00000 0.00000 110 14 C 1S 0.00021 0.00001 0.00080 0.00001 0.00000 111 2S -0.00109 -0.00004 -0.00425 -0.00028 -0.00037 112 2PX 0.00316 0.00005 0.00533 -0.00020 -0.00021 113 2PY 0.00005 0.00846 0.00019 0.00004 0.00005 114 2PZ 0.00533 0.00019 0.00256 0.00001 -0.00111 115 3S -0.00387 -0.00014 -0.01507 -0.00127 -0.00300 116 3PX 0.00504 0.00004 0.00421 -0.00120 -0.00100 117 3PY 0.00004 0.01057 0.00015 0.00001 -0.00005 118 3PZ 0.00422 0.00015 0.00054 -0.00018 -0.00414 119 4XX 0.00012 -0.00004 -0.00001 0.00003 0.00000 120 4YY -0.00019 0.00004 -0.00001 -0.00001 0.00003 121 4ZZ 0.00025 -0.00001 0.00061 -0.00010 -0.00003 122 4XY 0.00001 0.00004 0.00001 0.00000 0.00000 123 4XZ -0.00001 0.00001 0.00004 0.00000 -0.00002 124 4YZ 0.00001 -0.00002 0.00000 0.00000 0.00000 125 15 H 1S 0.00377 0.00019 -0.00394 0.00016 0.00000 126 2S 0.00534 0.00028 -0.00627 0.00162 -0.00010 127 3PX 0.00003 0.00000 -0.00007 0.00000 0.00000 128 3PY 0.00000 0.00003 0.00000 0.00000 0.00000 129 3PZ 0.00009 0.00000 0.00001 0.00000 0.00000 130 16 H 1S -0.00085 0.00102 -0.00016 -0.00001 0.00000 131 2S -0.00131 0.00153 -0.00087 -0.00030 0.00008 132 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 133 3PY 0.00000 0.00001 -0.00001 0.00000 0.00000 134 3PZ -0.00001 0.00003 0.00007 0.00000 0.00000 135 17 H 1S -0.00101 0.00353 -0.00251 -0.00001 0.00004 136 2S -0.00160 0.00522 -0.00427 -0.00031 0.00087 137 3PX 0.00001 0.00001 0.00004 0.00000 0.00000 138 3PY -0.00002 0.00000 -0.00005 0.00000 0.00000 139 3PZ 0.00002 0.00007 0.00002 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.01305 17 5XY 0.00000 0.00890 18 5XZ 0.00000 0.00000 0.01149 19 5YZ 0.00000 0.00000 0.00000 0.01091 20 2 C 1S -0.00002 -0.00005 -0.00007 -0.00010 2.05229 21 2S 0.00060 0.00104 0.00139 0.00213 -0.01197 22 2PX 0.00159 0.00012 -0.00001 0.00261 0.00000 23 2PY 0.00197 0.00044 0.00261 0.00115 0.00000 24 2PZ -0.00111 0.00261 0.00162 0.00201 0.00000 25 3S 0.00186 0.00134 0.00178 0.00273 -0.03485 26 3PX 0.00189 -0.00006 -0.00005 0.00150 0.00000 27 3PY 0.00277 0.00001 0.00150 0.00002 0.00000 28 3PZ -0.00142 0.00150 0.00031 0.00046 0.00000 29 4XX -0.00005 -0.00002 0.00001 -0.00008 -0.00117 30 4YY -0.00013 0.00001 -0.00003 -0.00004 -0.00118 31 4ZZ 0.00007 -0.00002 -0.00007 0.00003 -0.00119 32 4XY 0.00005 0.00001 0.00002 0.00007 0.00000 33 4XZ -0.00006 0.00003 0.00003 0.00008 0.00000 34 4YZ 0.00004 0.00006 0.00011 0.00007 0.00000 35 3 H 1S 0.00024 -0.00001 -0.00002 0.00003 -0.00183 36 2S 0.00173 -0.00005 -0.00018 -0.00008 -0.00127 37 3PX 0.00000 0.00000 0.00000 0.00000 -0.00005 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00001 0.00000 0.00000 0.00001 -0.00021 40 4 H 1S -0.00003 0.00000 0.00010 -0.00003 -0.00183 41 2S -0.00050 -0.00013 0.00025 -0.00017 -0.00127 42 3PX 0.00000 0.00000 0.00001 0.00000 -0.00024 43 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 44 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 5 H 1S -0.00003 0.00003 -0.00002 0.00000 -0.00183 46 2S -0.00064 0.00001 -0.00010 -0.00023 -0.00127 47 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PY 0.00000 0.00000 0.00000 0.00000 -0.00024 49 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 50 6 C 1S 0.00001 0.00000 0.00000 -0.00006 0.00000 51 2S -0.00039 0.00002 0.00000 0.00118 0.00000 52 2PX 0.00001 0.00242 0.00024 0.00000 0.00000 53 2PY -0.00113 0.00007 0.00000 0.00427 0.00000 54 2PZ 0.00014 0.00000 -0.00001 0.00054 0.00000 55 3S -0.00235 0.00002 0.00000 0.00151 0.00000 56 3PX 0.00000 0.00268 0.00027 0.00000 0.00000 57 3PY -0.00301 0.00003 0.00000 0.00177 0.00002 58 3PZ -0.00055 0.00000 0.00000 0.00104 0.00000 59 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 60 4YY -0.00007 0.00000 0.00000 0.00006 0.00000 61 4ZZ 0.00002 -0.00001 0.00000 0.00000 0.00000 62 4XY 0.00000 -0.00010 0.00000 0.00001 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00001 0.00000 -0.00005 0.00000 65 7 H 1S 0.00008 0.00003 0.00002 0.00015 0.00000 66 2S 0.00108 0.00010 0.00012 0.00044 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 8 H 1S -0.00001 0.00005 0.00000 0.00003 0.00000 71 2S -0.00004 0.00024 0.00001 0.00015 0.00000 72 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 9 H 1S -0.00001 0.00018 0.00002 0.00000 0.00000 76 2S -0.00017 0.00075 0.00007 -0.00006 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 10 C 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 81 2S -0.00037 0.00107 0.00009 0.00001 0.00000 82 2PX -0.00129 0.00383 0.00030 0.00006 0.00000 83 2PY -0.00006 0.00061 0.00006 0.00002 0.00000 84 2PZ 0.00001 0.00006 0.00242 0.00012 0.00000 85 3S -0.00301 0.00138 0.00011 0.00001 0.00000 86 3PX -0.00480 0.00162 0.00013 0.00002 0.00001 87 3PY -0.00039 0.00115 0.00003 0.00001 0.00000 88 3PZ -0.00003 0.00002 0.00261 0.00021 0.00001 89 4XX -0.00003 0.00009 0.00001 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 91 4ZZ 0.00002 -0.00005 0.00000 0.00000 0.00000 92 4XY -0.00002 -0.00004 -0.00001 0.00000 0.00000 93 4XZ 0.00001 -0.00001 -0.00017 0.00001 0.00000 94 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 95 11 H 1S 0.00000 0.00015 0.00002 0.00002 0.00000 96 2S -0.00004 0.00044 0.00004 0.00011 0.00000 97 3PX 0.00000 0.00001 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 12 H 1S 0.00001 0.00001 0.00012 0.00000 0.00000 101 2S 0.00031 0.00007 0.00053 0.00001 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 13 H 1S 0.00001 -0.00001 0.00015 0.00001 0.00000 106 2S 0.00047 -0.00009 0.00071 0.00002 0.00000 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 14 C 1S -0.00013 0.00000 -0.00011 0.00000 0.00000 111 2S 0.00326 0.00002 0.00228 0.00008 0.00000 112 2PX 0.00479 0.00001 0.00001 0.00005 0.00000 113 2PY 0.00020 0.00039 0.00005 0.00206 0.00000 114 2PZ 0.00362 0.00005 0.00660 0.00028 0.00000 115 3S 0.00812 0.00003 0.00293 0.00011 0.00000 116 3PX 0.00511 0.00000 -0.00005 0.00005 0.00000 117 3PY 0.00019 0.00054 0.00005 0.00225 0.00000 118 3PZ 0.00422 0.00005 0.00261 0.00010 0.00002 119 4XX -0.00019 0.00000 -0.00001 -0.00001 0.00000 120 4YY -0.00006 0.00000 -0.00008 0.00000 0.00000 121 4ZZ 0.00021 0.00001 0.00010 -0.00002 0.00000 122 4XY 0.00002 0.00000 0.00000 0.00002 0.00000 123 4XZ 0.00013 0.00000 0.00008 0.00003 0.00000 124 4YZ -0.00002 0.00000 0.00002 -0.00012 0.00000 125 15 H 1S -0.00008 0.00001 0.00010 0.00000 0.00000 126 2S -0.00111 0.00004 0.00013 0.00002 0.00000 127 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 130 16 H 1S 0.00017 0.00000 -0.00003 0.00006 0.00000 131 2S 0.00071 0.00000 -0.00021 0.00033 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 135 17 H 1S -0.00001 0.00002 -0.00001 0.00017 0.00000 136 2S -0.00058 0.00008 -0.00017 0.00072 0.00000 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 0.30131 22 2PX 0.00000 0.40392 23 2PY 0.00000 0.00000 0.39839 24 2PZ 0.00000 0.00000 0.00000 0.39319 25 3S 0.24173 0.00000 0.00000 0.00000 0.32713 26 3PX 0.00000 0.10939 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.10732 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.10536 0.00000 29 4XX -0.00476 0.00000 0.00000 0.00000 -0.00379 30 4YY -0.00473 0.00000 0.00000 0.00000 -0.00362 31 4ZZ -0.00470 0.00000 0.00000 0.00000 -0.00345 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 H 1S 0.02960 0.01976 0.00069 0.07657 0.03861 36 2S 0.01606 0.00959 0.00023 0.04093 0.01983 37 3PX 0.00058 0.00025 0.00000 0.00108 0.00032 38 3PY 0.00002 0.00000 0.00111 0.00001 0.00001 39 3PZ 0.00243 0.00125 0.00004 0.00131 0.00146 40 4 H 1S 0.02960 0.08829 0.00808 0.00065 0.03861 41 2S 0.01606 0.04655 0.00371 0.00049 0.01983 42 3PX 0.00277 0.00209 0.00054 0.00006 0.00165 43 3PY 0.00023 0.00043 0.00075 0.00001 0.00012 44 3PZ 0.00003 0.00009 0.00001 0.00108 0.00002 45 5 H 1S 0.02960 0.00012 0.08802 0.00888 0.03861 46 2S 0.01606 0.00002 0.04670 0.00403 0.01983 47 3PX 0.00000 0.00112 0.00000 0.00000 0.00000 48 3PY 0.00278 0.00001 0.00213 0.00060 0.00166 49 3PZ 0.00025 0.00000 0.00047 0.00073 0.00013 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 -0.00001 0.00000 -0.00017 52 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00018 53 2PY -0.00002 -0.00001 -0.00009 -0.00001 -0.00109 54 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00020 55 3S -0.00016 -0.00002 -0.00150 0.00005 -0.00138 56 3PX -0.00005 -0.00007 -0.00011 -0.00007 -0.00059 57 3PY -0.00046 -0.00027 -0.00288 -0.00008 -0.00382 58 3PZ -0.00004 -0.00006 0.00015 -0.00001 -0.00063 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00009 66 2S 0.00001 0.00001 -0.00012 0.00001 -0.00047 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 71 2S 0.00001 0.00001 0.00005 0.00001 0.00044 72 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00009 76 2S 0.00001 0.00001 -0.00011 0.00000 -0.00047 77 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 -0.00001 0.00000 0.00000 -0.00016 82 2PX -0.00001 -0.00006 -0.00001 -0.00003 -0.00087 83 2PY 0.00000 0.00000 0.00000 0.00000 -0.00014 84 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.00047 85 3S -0.00016 -0.00136 0.00004 -0.00015 -0.00138 86 3PX -0.00039 -0.00216 0.00000 -0.00077 -0.00308 87 3PY -0.00003 0.00015 -0.00005 -0.00008 -0.00043 88 3PZ -0.00013 -0.00044 -0.00011 0.00005 -0.00153 89 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 95 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00009 96 2S 0.00001 -0.00011 0.00001 -0.00001 -0.00047 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 101 2S 0.00001 0.00004 0.00001 0.00002 0.00044 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00009 106 2S 0.00001 -0.00009 0.00000 -0.00002 -0.00047 107 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 -0.00002 -0.00016 112 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 113 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00025 114 2PZ -0.00002 0.00000 -0.00001 -0.00009 -0.00121 115 3S -0.00016 0.00001 -0.00002 -0.00146 -0.00138 116 3PX 0.00000 -0.00005 0.00000 0.00001 -0.00002 117 3PY -0.00006 0.00000 -0.00003 -0.00016 -0.00081 118 3PZ -0.00049 0.00001 -0.00039 -0.00280 -0.00421 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 125 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00009 126 2S 0.00001 0.00002 0.00000 -0.00013 -0.00047 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 131 2S 0.00001 0.00000 0.00001 0.00006 0.00044 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00009 136 2S 0.00001 0.00000 0.00001 -0.00011 -0.00047 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 26 27 28 29 30 26 3PX 0.09448 27 3PY 0.00000 0.09281 28 3PZ 0.00000 0.00000 0.09123 29 4XX 0.00000 0.00000 0.00000 0.00093 30 4YY 0.00000 0.00000 0.00000 -0.00004 0.00093 31 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00002 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 H 1S 0.01428 0.00069 0.04860 -0.00064 -0.00097 36 2S 0.01046 0.00034 0.04139 -0.00064 -0.00182 37 3PX 0.00034 0.00000 0.00023 0.00000 -0.00001 38 3PY 0.00000 0.00071 0.00000 0.00000 0.00000 39 3PZ 0.00033 0.00002 0.00000 -0.00006 -0.00003 40 4 H 1S 0.05719 0.00622 0.00015 0.00301 -0.00084 41 2S 0.04758 0.00423 0.00038 0.00261 -0.00127 42 3PX 0.00008 0.00016 0.00000 0.00003 -0.00006 43 3PY 0.00009 0.00056 0.00000 -0.00002 0.00000 44 3PZ 0.00002 0.00000 0.00070 0.00000 0.00000 45 5 H 1S 0.00015 0.05650 0.00692 -0.00104 0.00287 46 2S 0.00005 0.04750 0.00463 -0.00195 0.00248 47 3PX 0.00071 0.00000 0.00000 0.00000 0.00000 48 3PY 0.00000 0.00008 0.00018 -0.00004 0.00003 49 3PZ 0.00000 0.00010 0.00055 0.00000 -0.00003 50 6 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 51 2S -0.00003 -0.00050 -0.00002 0.00000 0.00000 52 2PX -0.00005 -0.00025 -0.00010 0.00000 0.00000 53 2PY -0.00041 -0.00209 -0.00034 0.00000 0.00001 54 2PZ -0.00009 -0.00011 0.00003 0.00000 0.00000 55 3S -0.00012 -0.00505 0.00013 -0.00002 0.00009 56 3PX -0.00066 -0.00050 -0.00036 0.00000 0.00001 57 3PY -0.00109 -0.00666 -0.00061 -0.00004 0.00024 58 3PZ -0.00032 0.00027 0.00007 0.00001 0.00000 59 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 60 4YY 0.00000 0.00003 0.00000 0.00000 0.00000 61 4ZZ -0.00001 0.00002 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00003 0.00001 0.00000 0.00000 63 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 64 4YZ 0.00001 0.00004 -0.00001 0.00000 0.00000 65 7 H 1S -0.00013 -0.00007 0.00000 0.00000 0.00000 66 2S -0.00040 -0.00053 0.00001 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 8 H 1S 0.00001 0.00004 0.00001 0.00000 0.00000 71 2S 0.00015 0.00070 0.00021 0.00000 0.00000 72 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 9 H 1S -0.00001 -0.00014 -0.00004 0.00000 0.00000 76 2S -0.00002 -0.00075 -0.00015 0.00000 0.00000 77 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 10 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 81 2S -0.00044 -0.00001 -0.00010 0.00000 0.00000 82 2PX -0.00136 -0.00015 -0.00094 0.00000 0.00000 83 2PY -0.00001 -0.00001 -0.00014 0.00000 0.00000 84 2PZ -0.00061 -0.00017 -0.00002 0.00000 0.00000 85 3S -0.00456 0.00011 -0.00059 0.00008 -0.00001 86 3PX -0.00461 -0.00014 -0.00275 0.00019 -0.00004 87 3PY 0.00041 -0.00026 -0.00048 0.00000 0.00000 88 3PZ -0.00151 -0.00058 0.00004 0.00003 0.00001 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00001 0.00000 -0.00001 0.00000 0.00000 91 4ZZ 0.00003 0.00000 0.00001 0.00000 0.00000 92 4XY 0.00002 -0.00001 0.00001 0.00000 0.00000 93 4XZ 0.00005 0.00001 0.00001 0.00000 0.00000 94 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 95 11 H 1S -0.00002 -0.00002 -0.00016 0.00000 0.00000 96 2S -0.00033 -0.00001 -0.00058 0.00000 0.00000 97 3PX 0.00000 0.00000 -0.00001 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 12 H 1S 0.00003 0.00001 0.00002 0.00000 0.00000 101 2S 0.00055 0.00015 0.00036 0.00000 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 13 H 1S -0.00016 -0.00005 0.00001 0.00000 0.00000 106 2S -0.00075 -0.00017 0.00000 0.00000 0.00000 107 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 14 C 1S 0.00000 0.00000 0.00002 0.00000 0.00000 111 2S 0.00000 -0.00004 -0.00051 0.00000 0.00000 112 2PX -0.00004 0.00000 0.00000 0.00000 0.00000 113 2PY -0.00001 -0.00001 -0.00041 0.00000 0.00000 114 2PZ -0.00001 -0.00063 -0.00231 0.00000 0.00000 115 3S 0.00002 -0.00011 -0.00495 0.00000 -0.00002 116 3PX -0.00027 -0.00002 0.00003 0.00000 0.00000 117 3PY -0.00002 -0.00033 -0.00085 0.00001 0.00000 118 3PZ 0.00000 -0.00170 -0.00673 -0.00003 -0.00004 119 4XX 0.00000 -0.00001 -0.00001 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 121 4ZZ 0.00000 0.00001 0.00008 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00005 0.00000 0.00000 125 15 H 1S -0.00004 -0.00011 -0.00005 0.00000 0.00000 126 2S -0.00005 -0.00039 -0.00049 0.00001 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 130 16 H 1S 0.00000 0.00001 0.00004 0.00000 0.00000 131 2S 0.00005 0.00022 0.00080 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 17 H 1S 0.00000 -0.00001 -0.00019 0.00000 0.00000 136 2S -0.00002 0.00000 -0.00091 0.00000 0.00000 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 31 32 33 34 35 31 4ZZ 0.00080 32 4XY 0.00000 0.00044 33 4XZ 0.00000 0.00000 0.00059 34 4YZ 0.00000 0.00000 0.00000 0.00057 35 3 H 1S 0.00171 0.00006 0.00205 0.00008 0.20910 36 2S 0.00169 0.00001 0.00037 0.00002 0.08934 37 3PX -0.00005 0.00000 -0.00001 0.00000 0.00000 38 3PY 0.00000 0.00001 0.00000 -0.00007 0.00000 39 3PZ 0.00002 0.00001 0.00005 0.00000 0.00000 40 4 H 1S -0.00101 0.00112 0.00003 -0.00002 -0.00032 41 2S -0.00192 0.00020 0.00000 0.00000 -0.00390 42 3PX -0.00004 0.00003 0.00000 0.00000 0.00005 43 3PY -0.00001 -0.00003 0.00000 0.00000 0.00000 44 3PZ 0.00000 0.00000 -0.00007 0.00001 0.00004 45 5 H 1S -0.00074 0.00002 0.00001 0.00117 -0.00032 46 2S -0.00112 0.00000 0.00000 0.00022 -0.00390 47 3PX 0.00000 -0.00006 0.00000 0.00000 0.00001 48 3PY -0.00005 0.00000 0.00000 0.00003 0.00001 49 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00007 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00001 0.00000 0.00000 -0.00001 -0.00009 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 57 3PY -0.00005 0.00000 0.00000 -0.00002 -0.00016 58 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00006 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2S 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 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 10 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 -0.00002 -0.00001 0.00000 0.00000 -0.00009 86 3PX -0.00005 -0.00001 0.00002 0.00000 -0.00005 87 3PY 0.00000 0.00000 0.00000 0.00000 0.00003 88 3PZ -0.00001 0.00000 0.00000 0.00000 -0.00017 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00006 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 115 3S 0.00007 0.00000 0.00000 -0.00001 0.00002 116 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 117 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 118 3PZ 0.00021 0.00000 0.00000 -0.00001 0.00006 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.09547 37 3PX 0.00000 0.00021 38 3PY 0.00000 0.00000 0.00015 39 3PZ 0.00000 0.00000 0.00000 0.00046 40 4 H 1S -0.00390 0.00009 0.00000 0.00000 0.20910 41 2S -0.00885 0.00027 0.00001 -0.00007 0.08934 42 3PX 0.00004 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00017 0.00000 0.00000 0.00000 0.00000 45 5 H 1S -0.00390 0.00000 0.00006 0.00003 -0.00032 46 2S -0.00885 0.00000 0.00022 0.00000 -0.00390 47 3PX 0.00003 0.00000 0.00000 0.00000 0.00006 48 3PY -0.00005 0.00000 0.00000 0.00000 0.00003 49 3PZ 0.00023 0.00000 0.00000 0.00000 0.00000 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00001 0.00000 0.00000 0.00000 0.00000 52 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 53 2PY -0.00011 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 55 3S -0.00047 0.00000 0.00000 0.00000 -0.00009 56 3PX 0.00005 0.00000 0.00000 0.00000 -0.00014 57 3PY -0.00085 0.00000 -0.00001 0.00000 -0.00009 58 3PZ -0.00013 0.00000 0.00000 0.00000 0.00004 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 66 2S 0.00067 0.00000 0.00000 0.00000 -0.00001 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2S 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 9 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 76 2S -0.00013 0.00000 0.00000 0.00000 0.00006 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 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00001 0.00000 0.00000 0.00000 0.00000 82 2PX -0.00010 0.00000 0.00000 0.00000 0.00000 83 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S -0.00047 0.00000 0.00000 0.00000 0.00002 86 3PX -0.00046 -0.00001 0.00000 -0.00001 0.00006 87 3PY 0.00008 0.00000 0.00000 0.00000 0.00000 88 3PZ -0.00054 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 11 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 96 2S -0.00013 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 13 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 106 2S 0.00067 0.00000 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00001 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00007 0.00000 0.00000 0.00000 0.00000 115 3S 0.00044 0.00000 0.00000 0.00000 -0.00009 116 3PX 0.00004 0.00000 0.00000 0.00000 -0.00004 117 3PY 0.00001 0.00000 0.00000 0.00000 0.00004 118 3PZ 0.00101 0.00000 0.00000 0.00000 -0.00020 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00006 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S -0.00003 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 2S 0.09547 42 3PX 0.00000 0.00048 43 3PY 0.00000 0.00000 0.00017 44 3PZ 0.00000 0.00000 0.00000 0.00016 45 5 H 1S -0.00390 0.00001 0.00008 0.00001 0.20910 46 2S -0.00885 -0.00005 0.00025 0.00001 0.08934 47 3PX 0.00021 0.00000 0.00000 0.00000 0.00000 48 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00001 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 53 2PY -0.00012 0.00000 0.00000 0.00000 0.00000 54 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 55 3S -0.00047 0.00000 0.00000 0.00000 0.00002 56 3PX -0.00040 0.00000 0.00000 0.00000 0.00000 57 3PY -0.00064 0.00000 -0.00001 0.00000 0.00006 58 3PZ 0.00011 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 60 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 66 2S -0.00013 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2S 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 9 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 76 2S 0.00067 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 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00001 0.00000 0.00000 0.00000 0.00000 82 2PX 0.00007 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 85 3S 0.00044 0.00000 0.00000 0.00000 -0.00009 86 3PX 0.00098 0.00000 0.00000 0.00000 -0.00018 87 3PY -0.00001 0.00000 0.00000 0.00000 -0.00008 88 3PZ 0.00009 0.00000 0.00000 0.00000 0.00006 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00006 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S -0.00003 0.00000 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00001 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 113 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 114 2PZ -0.00011 0.00000 0.00000 0.00000 0.00000 115 3S -0.00047 0.00000 0.00000 -0.00001 -0.00009 116 3PX -0.00006 0.00000 0.00000 0.00000 0.00000 117 3PY 0.00009 0.00000 0.00000 0.00000 -0.00013 118 3PZ -0.00096 0.00000 0.00000 -0.00001 -0.00006 119 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 15 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 126 2S 0.00067 0.00000 0.00000 0.00000 -0.00001 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 17 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 136 2S -0.00013 0.00000 0.00000 0.00000 0.00006 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 2S 0.09546 47 3PX 0.00000 0.00014 48 3PY 0.00000 0.00000 0.00049 49 3PZ 0.00000 0.00000 0.00000 0.00018 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 2.05229 51 2S 0.00001 0.00000 0.00000 0.00000 -0.01197 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00007 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00044 0.00000 0.00000 0.00000 -0.03485 56 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00106 0.00000 0.00000 0.00000 0.00000 58 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00115 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00123 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00116 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00183 66 2S 0.00000 0.00000 0.00000 0.00000 -0.00127 67 3PX 0.00000 0.00000 0.00000 0.00000 -0.00005 68 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00021 70 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00183 71 2S -0.00003 0.00000 0.00000 0.00000 -0.00127 72 3PX 0.00000 0.00000 0.00000 0.00000 -0.00006 73 3PY 0.00000 0.00000 0.00000 0.00000 -0.00009 74 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00012 75 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00183 76 2S 0.00000 0.00000 0.00000 0.00000 -0.00127 77 3PX 0.00000 0.00000 0.00000 0.00000 -0.00024 78 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00001 0.00000 0.00000 0.00000 0.00000 82 2PX -0.00009 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 84 2PZ -0.00004 0.00000 0.00000 0.00000 0.00000 85 3S -0.00047 0.00000 0.00000 0.00000 0.00000 86 3PX -0.00086 -0.00001 0.00000 0.00000 0.00000 87 3PY -0.00017 0.00000 0.00000 0.00000 0.00002 88 3PZ 0.00011 0.00000 0.00000 0.00000 0.00000 89 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 11 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 96 2S 0.00067 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 13 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 106 2S -0.00013 0.00000 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00001 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 114 2PZ -0.00012 0.00000 0.00000 0.00000 0.00000 115 3S -0.00047 0.00000 0.00000 0.00000 0.00000 116 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 3PY -0.00037 0.00000 0.00000 0.00000 0.00001 118 3PZ -0.00056 0.00000 0.00000 -0.00001 0.00001 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 121 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 15 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 126 2S -0.00013 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 17 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 136 2S 0.00067 0.00000 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.30131 52 2PX 0.00000 0.41416 53 2PY 0.00000 0.00000 0.37142 54 2PZ 0.00000 0.00000 0.00000 0.40991 55 3S 0.24173 0.00000 0.00000 0.00000 0.32711 56 3PX 0.00000 0.11324 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.09717 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.11165 0.00000 59 4XX -0.00483 0.00000 0.00000 0.00000 -0.00410 60 4YY -0.00456 0.00000 0.00000 0.00000 -0.00278 61 4ZZ -0.00480 0.00000 0.00000 0.00000 -0.00397 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.02960 0.01968 0.00070 0.07663 0.03860 66 2S 0.01606 0.01007 0.00060 0.04008 0.01983 67 3PX 0.00060 0.00021 0.00002 0.00116 0.00035 68 3PY 0.00003 0.00003 0.00112 0.00011 0.00003 69 3PZ 0.00239 0.00120 0.00007 0.00115 0.00141 70 8 H 1S 0.02960 0.02121 0.03256 0.04325 0.03861 71 2S 0.01606 0.01085 0.01822 0.02168 0.01983 72 3PX 0.00065 0.00017 0.00058 0.00067 0.00038 73 3PY 0.00107 0.00065 -0.00004 0.00134 0.00067 74 3PZ 0.00131 0.00065 0.00116 -0.00012 0.00074 75 9 H 1S 0.02960 0.08835 0.00804 0.00063 0.03861 76 2S 0.01606 0.04547 0.00488 0.00039 0.01983 77 3PX 0.00272 0.00176 0.00066 0.00005 0.00159 78 3PY 0.00028 0.00081 0.00064 0.00000 0.00019 79 3PZ 0.00002 0.00007 0.00000 0.00105 0.00002 80 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 -0.00001 -0.00001 0.00000 -0.00016 82 2PX -0.00001 -0.00001 -0.00004 0.00000 -0.00022 83 2PY -0.00001 -0.00002 -0.00004 0.00000 -0.00115 84 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 85 3S -0.00017 -0.00087 -0.00055 -0.00005 -0.00138 86 3PX -0.00017 -0.00064 -0.00102 -0.00009 -0.00088 87 3PY -0.00034 -0.00046 -0.00064 -0.00020 -0.00380 88 3PZ -0.00003 -0.00004 -0.00020 -0.00012 -0.00037 89 4XX 0.00000 0.00000 0.00000 0.00000 -0.00002 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00007 91 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 95 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 96 2S 0.00001 0.00001 0.00006 0.00001 0.00044 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00009 101 2S 0.00001 -0.00005 -0.00007 0.00002 -0.00047 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00009 106 2S 0.00001 -0.00005 -0.00007 0.00001 -0.00047 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 -0.00001 -0.00001 -0.00017 112 2PX 0.00000 0.00000 0.00000 -0.00001 -0.00002 113 2PY -0.00001 0.00000 -0.00002 -0.00002 -0.00092 114 2PZ -0.00001 0.00000 -0.00004 -0.00003 -0.00053 115 3S -0.00016 -0.00017 -0.00027 -0.00103 -0.00138 116 3PX -0.00003 -0.00006 -0.00007 -0.00040 -0.00011 117 3PY -0.00025 0.00003 -0.00028 -0.00041 -0.00301 118 3PZ -0.00027 -0.00036 -0.00092 -0.00095 -0.00193 119 4XX 0.00000 0.00000 0.00000 0.00000 -0.00002 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00006 121 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 125 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00009 126 2S 0.00001 0.00002 -0.00005 -0.00008 -0.00047 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00009 131 2S 0.00001 -0.00001 -0.00005 -0.00005 -0.00047 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 135 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 136 2S 0.00001 0.00000 0.00004 0.00003 0.00044 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PX 0.09758 57 3PY 0.00000 0.08462 58 3PZ 0.00000 0.00000 0.09630 59 4XX 0.00000 0.00000 0.00000 0.00104 60 4YY 0.00000 0.00000 0.00000 -0.00004 0.00115 61 4ZZ 0.00000 0.00000 0.00000 -0.00005 0.00002 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.01331 0.00004 0.05021 -0.00101 -0.00084 66 2S 0.01054 0.00043 0.04122 -0.00105 -0.00172 67 3PX 0.00032 0.00000 0.00026 0.00000 -0.00001 68 3PY 0.00001 0.00072 0.00002 0.00000 0.00000 69 3PZ 0.00029 0.00000 -0.00001 -0.00008 -0.00003 70 8 H 1S 0.01434 0.01920 0.03003 -0.00097 -0.00074 71 2S 0.01135 0.01779 0.02305 -0.00097 -0.00072 72 3PX 0.00030 0.00011 0.00017 0.00000 -0.00003 73 3PY 0.00015 0.00014 0.00033 -0.00006 0.00000 74 3PZ 0.00016 0.00022 0.00005 -0.00003 -0.00008 75 9 H 1S 0.05921 0.00405 0.00031 0.00378 -0.00098 76 2S 0.04736 0.00448 0.00036 0.00320 -0.00162 77 3PX 0.00007 0.00010 0.00001 0.00004 -0.00007 78 3PY 0.00019 0.00054 0.00000 0.00001 -0.00001 79 3PZ 0.00002 0.00000 0.00069 0.00000 0.00000 80 10 C 1S 0.00001 0.00001 0.00000 0.00000 0.00000 81 2S -0.00023 -0.00029 -0.00003 0.00000 0.00000 82 2PX -0.00023 -0.00082 -0.00008 0.00000 0.00000 83 2PY -0.00026 -0.00132 -0.00029 0.00000 0.00000 84 2PZ -0.00002 -0.00028 -0.00011 0.00000 0.00000 85 3S -0.00283 -0.00202 -0.00019 0.00006 -0.00002 86 3PX -0.00107 -0.00269 -0.00024 0.00005 -0.00004 87 3PY -0.00055 -0.00248 -0.00089 0.00007 -0.00002 88 3PZ -0.00003 -0.00088 -0.00104 0.00001 0.00000 89 4XX -0.00001 -0.00007 -0.00001 0.00000 0.00000 90 4YY 0.00005 0.00012 0.00001 0.00000 0.00000 91 4ZZ 0.00001 -0.00002 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00001 0.00001 0.00000 0.00000 0.00000 95 11 H 1S 0.00000 0.00005 0.00001 0.00000 0.00000 96 2S 0.00012 0.00086 0.00008 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 12 H 1S -0.00002 -0.00003 -0.00014 0.00000 0.00000 101 2S -0.00017 -0.00032 -0.00043 0.00001 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 13 H 1S -0.00002 -0.00016 -0.00002 0.00000 0.00000 106 2S -0.00016 -0.00073 -0.00004 0.00001 -0.00001 107 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 14 C 1S 0.00000 0.00000 0.00002 0.00000 0.00000 111 2S -0.00004 -0.00019 -0.00031 0.00000 0.00000 112 2PX -0.00008 -0.00004 -0.00026 0.00000 0.00000 113 2PY 0.00005 -0.00074 -0.00058 0.00000 0.00000 114 2PZ -0.00022 -0.00110 -0.00043 0.00000 0.00000 115 3S -0.00054 -0.00107 -0.00343 0.00000 -0.00002 116 3PX -0.00073 -0.00006 -0.00127 0.00000 -0.00001 117 3PY 0.00030 -0.00126 -0.00112 0.00001 -0.00001 118 3PZ -0.00110 -0.00308 -0.00156 -0.00001 -0.00006 119 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 120 4YY 0.00001 0.00007 0.00007 0.00000 0.00000 121 4ZZ 0.00000 -0.00003 -0.00002 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00004 0.00004 0.00000 0.00000 125 15 H 1S -0.00014 -0.00010 0.00004 0.00000 0.00000 126 2S -0.00039 -0.00046 -0.00007 0.00001 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 16 H 1S 0.00002 -0.00004 -0.00018 0.00000 0.00000 131 2S 0.00004 -0.00027 -0.00070 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 135 17 H 1S 0.00000 0.00004 0.00002 0.00000 0.00000 136 2S 0.00001 0.00072 0.00033 0.00000 0.00000 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4ZZ 0.00089 62 4XY 0.00000 0.00023 63 4XZ 0.00000 0.00000 0.00068 64 4YZ 0.00000 0.00000 0.00000 0.00042 65 7 H 1S 0.00202 -0.00002 0.00215 -0.00001 0.20910 66 2S 0.00203 0.00000 0.00037 0.00000 0.08934 67 3PX -0.00004 0.00000 -0.00001 0.00000 0.00000 68 3PY 0.00000 0.00001 0.00001 -0.00005 0.00000 69 3PZ 0.00002 0.00000 0.00005 0.00000 0.00000 70 8 H 1S 0.00028 0.00077 0.00147 0.00147 -0.00032 71 2S 0.00064 0.00014 0.00025 0.00028 -0.00390 72 3PX -0.00005 0.00000 -0.00001 0.00002 0.00000 73 3PY -0.00002 0.00001 0.00005 0.00000 0.00000 74 3PZ 0.00000 0.00002 0.00000 0.00002 0.00010 75 9 H 1S -0.00113 0.00056 0.00004 0.00002 -0.00032 76 2S -0.00205 0.00010 0.00001 0.00000 -0.00390 77 3PX -0.00004 0.00001 0.00000 0.00000 0.00005 78 3PY -0.00001 -0.00002 0.00000 0.00000 0.00000 79 3PZ 0.00000 0.00000 -0.00007 0.00000 0.00004 80 10 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 -0.00002 0.00002 0.00000 0.00000 -0.00009 86 3PX -0.00002 0.00004 0.00000 0.00000 -0.00006 87 3PY 0.00000 0.00004 0.00000 0.00000 0.00002 88 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00015 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00006 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S 0.00006 0.00000 0.00001 0.00000 0.00002 116 3PX 0.00001 0.00000 0.00000 0.00001 0.00001 117 3PY 0.00005 0.00000 0.00001 0.00001 0.00001 118 3PZ 0.00009 0.00001 0.00002 0.00002 0.00005 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00001 0.00000 0.00000 -0.00001 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.09547 67 3PX 0.00000 0.00020 68 3PY 0.00000 0.00000 0.00019 69 3PZ 0.00000 0.00000 0.00000 0.00043 70 8 H 1S -0.00390 0.00000 0.00002 0.00007 0.20910 71 2S -0.00885 0.00000 0.00008 0.00013 0.08934 72 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PY -0.00004 0.00000 0.00000 0.00000 0.00000 74 3PZ 0.00025 0.00000 0.00000 0.00001 0.00000 75 9 H 1S -0.00390 0.00009 0.00000 0.00000 -0.00032 76 2S -0.00885 0.00025 0.00002 -0.00005 -0.00390 77 3PX 0.00007 0.00000 0.00000 0.00000 0.00005 78 3PY -0.00001 0.00000 0.00000 0.00000 0.00001 79 3PZ 0.00016 0.00000 0.00000 0.00000 0.00003 80 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00001 0.00000 0.00000 0.00000 0.00000 82 2PX -0.00004 0.00000 0.00000 0.00000 0.00000 83 2PY -0.00009 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 85 3S -0.00047 0.00000 0.00000 0.00000 -0.00009 86 3PX -0.00033 0.00000 0.00000 0.00000 -0.00006 87 3PY -0.00016 0.00000 0.00000 0.00000 -0.00014 88 3PZ -0.00043 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 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 12 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 101 2S -0.00013 0.00000 0.00000 0.00000 0.00006 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 13 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 106 2S 0.00067 0.00000 0.00000 0.00000 -0.00001 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00001 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 113 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00005 0.00000 0.00000 0.00000 0.00000 115 3S 0.00044 0.00000 0.00000 0.00000 -0.00009 116 3PX 0.00014 0.00000 0.00000 0.00000 -0.00012 117 3PY 0.00016 0.00000 0.00000 0.00000 -0.00007 118 3PZ 0.00077 0.00000 0.00000 0.00000 0.00000 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00000 0.00000 0.00000 0.00000 0.00006 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S -0.00003 0.00000 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 2S 0.09547 72 3PX 0.00000 0.00021 73 3PY 0.00000 0.00000 0.00032 74 3PZ 0.00000 0.00000 0.00000 0.00029 75 9 H 1S -0.00390 0.00009 0.00000 0.00001 0.20910 76 2S -0.00885 0.00025 -0.00004 0.00000 0.08934 77 3PX 0.00007 0.00000 0.00000 0.00000 0.00000 78 3PY 0.00005 0.00000 0.00000 0.00000 0.00000 79 3PZ 0.00009 0.00000 0.00000 0.00000 0.00000 80 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00001 0.00000 0.00000 0.00000 0.00000 82 2PX -0.00004 0.00000 0.00000 0.00000 0.00000 83 2PY -0.00007 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S -0.00047 0.00000 -0.00001 0.00000 0.00002 86 3PX -0.00032 0.00000 -0.00001 0.00000 0.00004 87 3PY -0.00060 0.00000 -0.00001 0.00000 0.00002 88 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 91 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 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 12 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 101 2S 0.00067 0.00000 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 13 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 106 2S -0.00013 0.00000 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00001 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 113 2PY -0.00005 0.00000 0.00000 0.00000 0.00000 114 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 115 3S -0.00047 0.00000 0.00000 0.00000 -0.00009 116 3PX -0.00040 0.00000 0.00000 0.00000 -0.00002 117 3PY -0.00032 0.00000 0.00000 0.00000 0.00001 118 3PZ -0.00021 0.00000 0.00000 0.00000 -0.00019 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 15 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 126 2S -0.00013 0.00000 0.00000 0.00000 0.00006 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 16 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 131 2S 0.00067 0.00000 0.00000 0.00000 -0.00001 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 2S 0.09547 77 3PX 0.00000 0.00046 78 3PY 0.00000 0.00000 0.00022 79 3PZ 0.00000 0.00000 0.00000 0.00014 80 10 C 1S 0.00000 0.00000 0.00000 0.00000 2.05229 81 2S 0.00001 0.00000 0.00000 0.00000 -0.01197 82 2PX 0.00004 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 3S 0.00044 0.00000 0.00000 0.00000 -0.03485 86 3PX 0.00069 0.00000 0.00000 0.00000 0.00000 87 3PY 0.00034 0.00000 0.00000 0.00000 0.00000 88 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 -0.00123 90 4YY 0.00000 0.00000 0.00000 0.00000 -0.00116 91 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00115 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00183 96 2S -0.00003 0.00000 0.00000 0.00000 -0.00127 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 -0.00024 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 100 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00183 101 2S 0.00000 0.00000 0.00000 0.00000 -0.00127 102 3PX 0.00000 0.00000 0.00000 0.00000 -0.00006 103 3PY 0.00000 0.00000 0.00000 0.00000 -0.00009 104 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00012 105 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00183 106 2S 0.00000 0.00000 0.00000 0.00000 -0.00127 107 3PX 0.00000 0.00000 0.00000 0.00000 -0.00006 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00021 110 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00001 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 113 2PY -0.00006 0.00000 0.00000 0.00000 0.00000 114 2PZ -0.00006 0.00000 0.00000 0.00000 0.00000 115 3S -0.00047 0.00000 0.00000 0.00000 0.00000 116 3PX -0.00002 0.00000 0.00000 0.00000 0.00002 117 3PY -0.00010 0.00000 0.00000 0.00000 0.00000 118 3PZ -0.00080 0.00000 -0.00001 -0.00001 0.00000 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 15 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 126 2S 0.00067 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 16 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 131 2S -0.00013 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.30131 82 2PX 0.00000 0.37128 83 2PY 0.00000 0.00000 0.41030 84 2PZ 0.00000 0.00000 0.00000 0.41391 85 3S 0.24173 0.00000 0.00000 0.00000 0.32713 86 3PX 0.00000 0.09712 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.11180 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.11315 0.00000 89 4XX -0.00455 0.00000 0.00000 0.00000 -0.00277 90 4YY -0.00481 0.00000 0.00000 0.00000 -0.00399 91 4ZZ -0.00483 0.00000 0.00000 0.00000 -0.00410 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 11 H 1S 0.02960 0.00012 0.08806 0.00884 0.03861 96 2S 0.01606 0.00018 0.04597 0.00461 0.01983 97 3PX 0.00001 0.00118 0.00004 0.00000 0.00001 98 3PY 0.00274 0.00002 0.00194 0.00063 0.00162 99 3PZ 0.00028 0.00000 0.00062 0.00061 0.00016 100 12 H 1S 0.02960 0.02118 0.03256 0.04328 0.03860 101 2S 0.01606 0.01209 0.01628 0.02238 0.01983 102 3PX 0.00071 0.00013 0.00070 0.00090 0.00045 103 3PY 0.00098 0.00059 -0.00006 0.00100 0.00056 104 3PZ 0.00134 0.00080 0.00106 -0.00006 0.00078 105 13 H 1S 0.02960 0.01970 0.00071 0.07661 0.03861 106 2S 0.01606 0.01129 0.00030 0.03916 0.01983 107 3PX 0.00066 0.00017 0.00002 0.00151 0.00042 108 3PY 0.00002 0.00001 0.00107 0.00002 0.00001 109 3PZ 0.00235 0.00131 0.00003 0.00091 0.00136 110 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 -0.00001 0.00000 0.00000 -0.00016 112 2PX -0.00001 -0.00006 0.00000 -0.00002 -0.00134 113 2PY 0.00000 0.00000 0.00000 0.00000 -0.00005 114 2PZ 0.00000 -0.00003 0.00000 0.00000 -0.00008 115 3S -0.00017 -0.00084 0.00000 -0.00064 -0.00138 116 3PX -0.00043 -0.00127 -0.00009 -0.00055 -0.00449 117 3PY -0.00001 -0.00006 -0.00020 0.00004 -0.00016 118 3PZ -0.00011 -0.00106 0.00002 -0.00024 -0.00039 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00008 120 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 121 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 123 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 126 2S 0.00001 0.00006 0.00000 0.00001 0.00044 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00009 131 2S 0.00001 -0.00010 0.00001 -0.00002 -0.00047 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00009 136 2S 0.00001 -0.00009 0.00002 -0.00004 -0.00047 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 3PX 0.08459 87 3PY 0.00000 0.09642 88 3PZ 0.00000 0.00000 0.09751 89 4XX 0.00000 0.00000 0.00000 0.00112 90 4YY 0.00000 0.00000 0.00000 -0.00002 0.00101 91 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00006 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 11 H 1S -0.00012 0.05786 0.00582 -0.00081 0.00324 96 2S 0.00009 0.04735 0.00475 -0.00168 0.00281 97 3PX 0.00074 0.00001 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00007 0.00014 -0.00004 0.00004 99 3PZ 0.00000 0.00014 0.00051 0.00000 -0.00002 100 12 H 1S 0.01206 0.02268 0.02883 -0.00095 -0.00034 101 2S 0.01163 0.01734 0.02322 -0.00118 -0.00005 102 3PX 0.00029 0.00017 0.00021 0.00000 -0.00002 103 3PY 0.00010 0.00015 0.00024 -0.00005 0.00000 104 3PZ 0.00015 0.00027 0.00004 -0.00004 -0.00007 105 13 H 1S 0.01114 0.00059 0.05184 -0.00096 -0.00110 106 2S 0.01082 0.00037 0.04101 -0.00124 -0.00198 107 3PX 0.00032 0.00000 0.00036 0.00000 -0.00002 108 3PY 0.00000 0.00069 0.00001 0.00000 0.00000 109 3PZ 0.00023 0.00001 -0.00001 -0.00009 -0.00003 110 14 C 1S 0.00001 0.00000 0.00001 0.00000 0.00000 111 2S -0.00038 -0.00001 -0.00016 0.00000 0.00000 112 2PX -0.00207 -0.00015 -0.00018 0.00000 0.00000 113 2PY -0.00012 -0.00018 0.00003 0.00000 0.00000 114 2PZ -0.00069 0.00001 -0.00007 0.00000 0.00000 115 3S -0.00297 0.00000 -0.00208 -0.00001 -0.00001 116 3PX -0.00436 -0.00048 -0.00071 -0.00001 -0.00001 117 3PY -0.00036 -0.00134 0.00017 0.00000 0.00000 118 3PZ -0.00265 0.00009 -0.00025 -0.00001 -0.00002 119 4XX 0.00018 0.00000 0.00003 0.00000 0.00000 120 4YY -0.00002 0.00000 0.00001 0.00000 0.00000 121 4ZZ -0.00007 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00001 -0.00001 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 15 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 126 2S 0.00097 0.00005 0.00005 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 16 H 1S -0.00005 -0.00010 -0.00005 0.00000 0.00000 131 2S -0.00045 -0.00028 -0.00020 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 17 H 1S -0.00018 -0.00005 0.00003 0.00000 0.00000 136 2S -0.00085 -0.00010 0.00002 -0.00001 0.00000 137 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4ZZ 0.00094 92 4XY 0.00000 0.00029 93 4XZ 0.00000 0.00000 0.00040 94 4YZ 0.00000 0.00000 0.00000 0.00065 95 11 H 1S -0.00118 -0.00004 0.00000 0.00108 0.20910 96 2S -0.00168 -0.00001 0.00000 0.00019 0.08934 97 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 98 3PY -0.00006 0.00000 0.00000 0.00002 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 100 12 H 1S -0.00022 0.00062 0.00099 0.00218 -0.00032 101 2S 0.00019 0.00012 0.00017 0.00038 -0.00390 102 3PX -0.00005 0.00000 0.00000 0.00005 0.00000 103 3PY -0.00004 0.00001 0.00002 0.00000 0.00010 104 3PZ 0.00001 0.00001 0.00000 0.00003 0.00000 105 13 H 1S 0.00271 0.00000 0.00151 0.00012 -0.00032 106 2S 0.00255 0.00000 0.00028 0.00002 -0.00390 107 3PX -0.00001 0.00000 -0.00001 0.00001 0.00000 108 3PY -0.00001 0.00000 0.00000 -0.00006 0.00006 109 3PZ 0.00002 0.00000 0.00003 0.00000 0.00003 110 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S 0.00004 0.00000 0.00003 0.00000 -0.00009 116 3PX 0.00007 0.00000 0.00007 0.00000 -0.00001 117 3PY 0.00000 0.00000 0.00000 0.00000 -0.00012 118 3PZ 0.00002 0.00000 0.00002 0.00000 -0.00007 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00001 0.00000 0.00000 0.00000 -0.00001 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00006 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.09546 97 3PX 0.00000 0.00019 98 3PY 0.00000 0.00000 0.00047 99 3PZ 0.00000 0.00000 0.00000 0.00016 100 12 H 1S -0.00390 0.00001 0.00007 0.00001 0.20910 101 2S -0.00885 0.00006 0.00010 0.00006 0.08934 102 3PX -0.00003 0.00000 0.00000 0.00000 0.00000 103 3PY 0.00027 0.00000 0.00001 0.00000 0.00000 104 3PZ -0.00003 0.00000 0.00000 0.00000 0.00000 105 13 H 1S -0.00390 0.00001 0.00001 0.00007 -0.00032 106 2S -0.00885 0.00005 -0.00004 0.00019 -0.00390 107 3PX -0.00003 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00021 0.00000 0.00000 0.00000 0.00002 109 3PZ 0.00003 0.00000 0.00000 0.00000 0.00008 110 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00001 0.00000 0.00000 0.00000 0.00000 112 2PX -0.00011 0.00000 0.00000 0.00000 0.00000 113 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 114 2PZ -0.00003 0.00000 0.00000 0.00000 0.00000 115 3S -0.00047 0.00000 0.00000 0.00000 -0.00009 116 3PX -0.00031 0.00000 0.00000 0.00000 -0.00016 117 3PY -0.00030 0.00000 0.00000 0.00000 -0.00002 118 3PZ -0.00031 0.00000 0.00000 0.00000 -0.00002 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 16 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 131 2S -0.00013 0.00000 0.00000 0.00000 0.00006 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 17 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 136 2S 0.00067 0.00000 0.00000 0.00000 -0.00001 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 2S 0.09546 102 3PX 0.00000 0.00028 103 3PY 0.00000 0.00000 0.00025 104 3PZ 0.00000 0.00000 0.00000 0.00029 105 13 H 1S -0.00390 0.00000 0.00000 0.00009 0.20910 106 2S -0.00885 0.00000 -0.00002 0.00023 0.08934 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00005 0.00000 0.00000 0.00000 0.00000 109 3PZ 0.00016 0.00000 0.00000 0.00001 0.00000 110 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00001 0.00000 0.00000 0.00000 0.00000 112 2PX -0.00009 0.00000 0.00000 0.00000 0.00000 113 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 114 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 115 3S -0.00047 -0.00001 0.00000 0.00000 0.00002 116 3PX -0.00074 -0.00001 0.00000 0.00000 0.00003 117 3PY -0.00006 0.00000 0.00000 0.00000 0.00000 118 3PZ -0.00013 0.00000 0.00000 0.00000 0.00003 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 126 2S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 16 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 131 2S 0.00067 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 17 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 136 2S -0.00013 0.00000 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2S 0.09546 107 3PX 0.00000 0.00027 108 3PY 0.00000 0.00000 0.00013 109 3PZ 0.00000 0.00000 0.00000 0.00041 110 14 C 1S 0.00000 0.00000 0.00000 0.00000 2.05229 111 2S 0.00001 0.00000 0.00000 0.00000 -0.01197 112 2PX 0.00004 0.00000 0.00000 0.00000 0.00000 113 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00003 0.00000 0.00000 0.00000 0.00000 115 3S 0.00044 0.00000 0.00000 0.00000 -0.03485 116 3PX 0.00053 0.00000 0.00000 0.00000 0.00000 117 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PZ 0.00054 0.00000 0.00000 0.00000 0.00000 119 4XX 0.00000 0.00000 0.00000 0.00000 -0.00117 120 4YY 0.00000 0.00000 0.00000 0.00000 -0.00115 121 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00122 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00183 126 2S -0.00003 0.00000 0.00000 0.00000 -0.00127 127 3PX 0.00000 0.00000 0.00000 0.00000 -0.00024 128 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00183 131 2S 0.00000 0.00000 0.00000 0.00000 -0.00127 132 3PX 0.00000 0.00000 0.00000 0.00000 -0.00006 133 3PY 0.00000 0.00000 0.00000 0.00000 -0.00009 134 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00012 135 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00183 136 2S 0.00000 0.00000 0.00000 0.00000 -0.00127 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 -0.00024 139 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 111 112 113 114 115 111 2S 0.30131 112 2PX 0.00000 0.40465 113 2PY 0.00000 0.00000 0.41387 114 2PZ 0.00000 0.00000 0.00000 0.37698 115 3S 0.24173 0.00000 0.00000 0.00000 0.32713 116 3PX 0.00000 0.10966 0.00000 0.00000 0.00000 117 3PY 0.00000 0.00000 0.11314 0.00000 0.00000 118 3PZ 0.00000 0.00000 0.00000 0.09926 0.00000 119 4XX -0.00477 0.00000 0.00000 0.00000 -0.00381 120 4YY -0.00483 0.00000 0.00000 0.00000 -0.00410 121 4ZZ -0.00459 0.00000 0.00000 0.00000 -0.00295 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 15 H 1S 0.02959 0.08835 0.00804 0.00063 0.03860 126 2S 0.01606 0.04654 0.00406 0.00015 0.01983 127 3PX 0.00277 0.00208 0.00057 0.00003 0.00165 128 3PY 0.00024 0.00054 0.00067 0.00000 0.00014 129 3PZ 0.00001 -0.00001 0.00000 0.00118 0.00000 130 16 H 1S 0.02960 0.02119 0.03258 0.04326 0.03861 131 2S 0.01606 0.01032 0.01660 0.02383 0.01983 132 3PX 0.00063 0.00020 0.00044 0.00071 0.00035 133 3PY 0.00100 0.00047 -0.00005 0.00116 0.00057 134 3PZ 0.00140 0.00084 0.00128 0.00000 0.00087 135 17 H 1S 0.02960 0.00013 0.08805 0.00884 0.03861 136 2S 0.01606 0.00003 0.04544 0.00528 0.01984 137 3PX 0.00000 0.00112 -0.00001 0.00000 0.00000 138 3PY 0.00272 0.00000 0.00178 0.00071 0.00159 139 3PZ 0.00031 0.00000 0.00085 0.00060 0.00020 116 117 118 119 120 116 3PX 0.09470 117 3PY 0.00000 0.09750 118 3PZ 0.00000 0.00000 0.08632 119 4XX 0.00000 0.00000 0.00000 0.00093 120 4YY 0.00000 0.00000 0.00000 -0.00009 0.00106 121 4ZZ 0.00000 0.00000 0.00000 0.00005 -0.00002 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 15 H 1S 0.05731 0.00552 0.00074 0.00304 -0.00114 126 2S 0.04760 0.00429 0.00030 0.00263 -0.00165 127 3PX 0.00008 0.00014 0.00002 0.00003 -0.00007 128 3PY 0.00012 0.00053 0.00000 -0.00002 -0.00001 129 3PZ 0.00000 0.00000 0.00073 0.00000 0.00000 130 16 H 1S 0.01524 0.02213 0.02620 -0.00061 -0.00057 131 2S 0.01122 0.01742 0.02355 -0.00057 -0.00027 132 3PX 0.00032 0.00011 0.00014 0.00000 -0.00002 133 3PY 0.00013 0.00015 0.00023 -0.00005 0.00000 134 3PZ 0.00021 0.00031 0.00003 -0.00002 -0.00007 135 17 H 1S 0.00016 0.05879 0.00462 -0.00105 0.00363 136 2S 0.00006 0.04723 0.00491 -0.00196 0.00310 137 3PX 0.00071 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00007 0.00011 -0.00004 0.00004 139 3PZ 0.00000 0.00020 0.00052 -0.00001 0.00000 121 122 123 124 125 121 4ZZ 0.00093 122 4XY 0.00000 0.00048 123 4XZ 0.00000 0.00000 0.00055 124 4YZ 0.00000 0.00000 0.00000 0.00040 125 15 H 1S -0.00077 0.00100 0.00013 0.00002 0.20910 126 2S -0.00156 0.00018 0.00003 0.00000 0.08934 127 3PX -0.00003 0.00003 0.00001 0.00000 0.00000 128 3PY -0.00001 -0.00004 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 -0.00006 0.00001 0.00000 130 16 H 1S -0.00041 0.00121 0.00100 0.00167 -0.00032 131 2S -0.00022 0.00020 0.00019 0.00030 -0.00390 132 3PX -0.00005 0.00000 -0.00001 0.00002 0.00009 133 3PY -0.00005 0.00001 0.00002 0.00000 0.00000 134 3PZ 0.00000 0.00005 0.00000 0.00002 0.00001 135 17 H 1S -0.00102 0.00004 -0.00001 0.00069 -0.00032 136 2S -0.00164 0.00001 0.00000 0.00013 -0.00390 137 3PX 0.00000 -0.00005 -0.00001 0.00000 0.00006 138 3PY -0.00006 0.00000 0.00000 0.00001 0.00003 139 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 126 127 128 129 130 126 2S 0.09547 127 3PX 0.00000 0.00048 128 3PY 0.00000 0.00000 0.00016 129 3PZ 0.00000 0.00000 0.00000 0.00018 130 16 H 1S -0.00390 0.00005 0.00001 0.00003 0.20910 131 2S -0.00885 0.00005 0.00004 0.00012 0.08934 132 3PX 0.00027 0.00000 0.00000 0.00000 0.00000 133 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 134 3PZ -0.00004 0.00000 0.00000 0.00000 0.00000 135 17 H 1S -0.00390 0.00001 0.00007 0.00001 -0.00032 136 2S -0.00885 -0.00005 0.00023 0.00004 -0.00390 137 3PX 0.00021 0.00000 0.00000 0.00000 0.00001 138 3PY 0.00002 0.00000 0.00000 0.00000 0.00007 139 3PZ -0.00001 0.00000 0.00000 0.00000 0.00002 131 132 133 134 135 131 2S 0.09546 132 3PX 0.00000 0.00021 133 3PY 0.00000 0.00000 0.00025 134 3PZ 0.00000 0.00000 0.00000 0.00035 135 17 H 1S -0.00390 0.00000 0.00010 -0.00001 0.20910 136 2S -0.00885 0.00000 0.00026 -0.00005 0.08934 137 3PX 0.00003 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00011 0.00000 0.00001 0.00000 0.00000 139 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 2S 0.09547 137 3PX 0.00000 0.00014 138 3PY 0.00000 0.00000 0.00046 139 3PZ 0.00000 0.00000 0.00000 0.00022 Gross orbital populations: 1 1 1 P 1S 1.99855 2 2S 1.98950 3 2PX 1.98891 4 2PY 1.98891 5 2PZ 1.98891 6 3S 1.21061 7 3PX 0.79623 8 3PY 0.79624 9 3PZ 0.79624 10 4S 0.14943 11 4PX 0.13209 12 4PY 0.13210 13 4PZ 0.13207 14 5XX 0.01994 15 5YY 0.02096 16 5ZZ 0.01638 17 5XY 0.03378 18 5XZ 0.04294 19 5YZ 0.04089 20 2 C 1S 1.99197 21 2S 0.68069 22 2PX 0.72078 23 2PY 0.71135 24 2PZ 0.70248 25 3S 0.69088 26 3PX 0.35203 27 3PY 0.34123 28 3PZ 0.33104 29 4XX -0.00792 30 4YY -0.00751 31 4ZZ -0.00808 32 4XY 0.00309 33 4XZ 0.00465 34 4YZ 0.00430 35 3 H 1S 0.51536 36 2S 0.27861 37 3PX 0.00331 38 3PY 0.00238 39 3PZ 0.00714 40 4 H 1S 0.51536 41 2S 0.27861 42 3PX 0.00761 43 3PY 0.00272 44 3PZ 0.00249 45 5 H 1S 0.51536 46 2S 0.27861 47 3PX 0.00232 48 3PY 0.00771 49 3PZ 0.00279 50 6 C 1S 1.99197 51 2S 0.68070 52 2PX 0.73826 53 2PY 0.66532 54 2PZ 0.73102 55 3S 0.69087 56 3PX 0.37209 57 3PY 0.28840 58 3PZ 0.36380 59 4XX -0.00821 60 4YY -0.00575 61 4ZZ -0.00874 62 4XY 0.00235 63 4XZ 0.00510 64 4YZ 0.00377 65 7 H 1S 0.51535 66 2S 0.27861 67 3PX 0.00334 68 3PY 0.00270 69 3PZ 0.00679 70 8 H 1S 0.51536 71 2S 0.27860 72 3PX 0.00343 73 3PY 0.00481 74 3PZ 0.00459 75 9 H 1S 0.51536 76 2S 0.27860 77 3PX 0.00726 78 3PY 0.00324 79 3PZ 0.00232 80 10 C 1S 1.99197 81 2S 0.68069 82 2PX 0.66508 83 2PY 0.73169 84 2PZ 0.73784 85 3S 0.69089 86 3PX 0.28813 87 3PY 0.36456 88 3PZ 0.37160 89 4XX -0.00592 90 4YY -0.00793 91 4ZZ -0.00884 92 4XY 0.00249 93 4XZ 0.00399 94 4YZ 0.00474 95 11 H 1S 0.51535 96 2S 0.27860 97 3PX 0.00264 98 3PY 0.00743 99 3PZ 0.00276 100 12 H 1S 0.51536 101 2S 0.27860 102 3PX 0.00409 103 3PY 0.00401 104 3PZ 0.00472 105 13 H 1S 0.51536 106 2S 0.27860 107 3PX 0.00400 108 3PY 0.00229 109 3PZ 0.00653 110 14 C 1S 1.99197 111 2S 0.68069 112 2PX 0.72203 113 2PY 0.73778 114 2PZ 0.67480 115 3S 0.69088 116 3PX 0.35344 117 3PY 0.37155 118 3PZ 0.29931 119 4XX -0.00794 120 4YY -0.00802 121 4ZZ -0.00702 122 4XY 0.00331 123 4XZ 0.00441 124 4YZ 0.00379 125 15 H 1S 0.51535 126 2S 0.27860 127 3PX 0.00760 128 3PY 0.00268 129 3PZ 0.00255 130 16 H 1S 0.51536 131 2S 0.27860 132 3PX 0.00338 133 3PY 0.00405 134 3PZ 0.00539 135 17 H 1S 0.51536 136 2S 0.27861 137 3PX 0.00232 138 3PY 0.00728 139 3PZ 0.00323 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.150846 0.345252 -0.021439 -0.021438 -0.021430 0.345284 2 C 0.345252 5.135768 0.377508 0.377510 0.377507 -0.032260 3 H -0.021439 0.377508 0.484071 -0.016360 -0.016358 -0.001792 4 H -0.021438 0.377510 -0.016360 0.484068 -0.016360 -0.001798 5 H -0.021430 0.377507 -0.016358 -0.016360 0.484059 0.001668 6 C 0.345284 -0.032260 -0.001792 -0.001798 0.001668 5.135706 7 H -0.021431 -0.001795 0.000784 -0.000138 0.000006 0.377498 8 H -0.021440 0.001668 0.000006 0.000006 -0.000029 0.377507 9 H -0.021449 -0.001794 -0.000137 0.000786 0.000006 0.377513 10 C 0.345267 -0.032260 -0.001797 0.001668 -0.001792 -0.032264 11 H -0.021433 -0.001795 -0.000138 0.000006 0.000784 0.001668 12 H -0.021429 0.001668 0.000006 -0.000029 0.000006 -0.001796 13 H -0.021443 -0.001794 0.000786 0.000006 -0.000137 -0.001794 14 C 0.345266 -0.032266 0.001668 -0.001791 -0.001798 -0.032261 15 H -0.021433 -0.001795 0.000006 0.000784 -0.000138 -0.001795 16 H -0.021434 0.001668 -0.000029 0.000006 0.000006 -0.001795 17 H -0.021444 -0.001795 0.000006 -0.000137 0.000787 0.001668 7 8 9 10 11 12 1 P -0.021431 -0.021440 -0.021449 0.345267 -0.021433 -0.021429 2 C -0.001795 0.001668 -0.001794 -0.032260 -0.001795 0.001668 3 H 0.000784 0.000006 -0.000137 -0.001797 -0.000138 0.000006 4 H -0.000138 0.000006 0.000786 0.001668 0.000006 -0.000029 5 H 0.000006 -0.000029 0.000006 -0.001792 0.000784 0.000006 6 C 0.377498 0.377507 0.377513 -0.032264 0.001668 -0.001796 7 H 0.484069 -0.016358 -0.016361 -0.001795 0.000006 -0.000137 8 H -0.016358 0.484065 -0.016359 -0.001794 0.000006 0.000785 9 H -0.016361 -0.016359 0.484073 0.001668 -0.000029 0.000006 10 C -0.001795 -0.001794 0.001668 5.135752 0.377505 0.377502 11 H 0.000006 0.000006 -0.000029 0.377505 0.484062 -0.016359 12 H -0.000137 0.000785 0.000006 0.377502 -0.016359 0.484060 13 H 0.000785 -0.000137 0.000006 0.377513 -0.016360 -0.016358 14 C 0.001668 -0.001796 -0.001796 -0.032271 -0.001793 -0.001794 15 H 0.000006 -0.000137 0.000785 0.001668 0.000006 0.000006 16 H 0.000006 0.000785 -0.000137 -0.001794 -0.000137 0.000785 17 H -0.000029 0.000006 0.000006 -0.001794 0.000785 -0.000137 13 14 15 16 17 1 P -0.021443 0.345266 -0.021433 -0.021434 -0.021444 2 C -0.001794 -0.032266 -0.001795 0.001668 -0.001795 3 H 0.000786 0.001668 0.000006 -0.000029 0.000006 4 H 0.000006 -0.001791 0.000784 0.000006 -0.000137 5 H -0.000137 -0.001798 -0.000138 0.000006 0.000787 6 C -0.001794 -0.032261 -0.001795 -0.001795 0.001668 7 H 0.000785 0.001668 0.000006 0.000006 -0.000029 8 H -0.000137 -0.001796 -0.000137 0.000785 0.000006 9 H 0.000006 -0.001796 0.000785 -0.000137 0.000006 10 C 0.377513 -0.032271 0.001668 -0.001794 -0.001794 11 H -0.016360 -0.001793 0.000006 -0.000137 0.000785 12 H -0.016358 -0.001794 0.000006 0.000785 -0.000137 13 H 0.484063 0.001668 -0.000029 0.000006 0.000006 14 C 0.001668 5.135749 0.377497 0.377508 0.377517 15 H -0.000029 0.377497 0.484070 -0.016357 -0.016360 16 H 0.000006 0.377508 -0.016357 0.484058 -0.016358 17 H 0.000006 0.377517 -0.016360 -0.016358 0.484068 Mulliken charges: 1 1 P 0.725327 2 C -0.510996 3 H 0.193210 4 H 0.193213 5 H 0.193214 6 C -0.510956 7 H 0.193217 8 H 0.193219 9 H 0.193213 10 C -0.510981 11 H 0.193218 12 H 0.193217 13 H 0.193217 14 C -0.510975 15 H 0.193218 16 H 0.193217 17 H 0.193208 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725327 2 C 0.068642 6 C 0.068693 10 C 0.068671 14 C 0.068667 Electronic spatial extent (au): = 603.1277 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2640 YY= -31.2642 ZZ= -31.2646 XY= 0.0001 XZ= 0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0003 YY= 0.0000 ZZ= -0.0003 XY= 0.0001 XZ= 0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7417 YYY= -1.6634 ZZZ= 0.9720 XYY= -0.2952 XXY= 1.0425 XXZ= 0.2769 XZZ= -1.4451 YZZ= 0.6210 YYZ= -1.2486 XYZ= 0.4072 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.2725 YYYY= -233.5908 ZZZZ= -236.5821 XXXY= 4.8821 XXXZ= 1.5297 YYYX= -0.9933 YYYZ= 3.5624 ZZZX= -4.6733 ZZZY= -2.2986 XXYY= -82.1979 XXZZ= -79.2051 YYZZ= -79.8752 XXYZ= -1.2626 YYXZ= 3.1446 ZZXY= -3.8882 N-N= 2.626749045761D+02 E-N=-1.693566491659D+03 KE= 4.978534078395D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342843 106.043707 2 O -10.376131 15.881649 3 O -10.376130 15.881698 4 O -10.376128 15.881646 5 O -10.376124 15.882396 6 O -6.808259 15.682456 7 O -4.969802 14.704871 8 O -4.969802 14.704871 9 O -4.969801 14.704870 10 O -0.992737 1.499384 11 O -0.890844 1.374150 12 O -0.890841 1.374156 13 O -0.890838 1.374158 14 O -0.732987 1.627665 15 O -0.633743 1.029694 16 O -0.633742 1.029696 17 O -0.633739 1.029697 18 O -0.602258 0.965614 19 O -0.602256 0.965622 20 O -0.578757 1.048104 21 O -0.578756 1.048106 22 O -0.578755 1.048108 23 O -0.539277 1.381451 24 O -0.539275 1.381456 25 O -0.539270 1.381478 26 V -0.110055 1.504133 27 V -0.110047 1.504164 28 V -0.110040 1.504178 29 V -0.101546 0.893059 30 V -0.051003 2.726437 31 V -0.041293 0.829336 32 V -0.041282 0.829356 33 V -0.038252 0.862992 34 V -0.038249 0.863005 35 V -0.038248 0.863039 36 V 0.006362 1.143602 37 V 0.006364 1.143617 38 V 0.006364 1.143631 39 V 0.025554 1.012237 40 V 0.025554 1.012232 41 V 0.025557 1.012242 42 V 0.197221 1.952138 43 V 0.197227 1.952084 44 V 0.197235 1.952043 45 V 0.247604 1.735124 46 V 0.247616 1.735099 47 V 0.296743 1.650489 48 V 0.435770 1.925069 49 V 0.435774 1.925057 50 V 0.435790 1.925075 51 V 0.467372 1.878527 52 V 0.467377 1.878593 53 V 0.467386 1.878591 54 V 0.474016 1.859472 55 V 0.569667 1.890958 56 V 0.569667 1.890957 57 V 0.576887 1.779531 58 V 0.576899 1.779517 59 V 0.576916 1.779526 60 V 0.685446 2.264885 61 V 0.685452 2.264926 62 V 0.685455 2.264966 63 V 0.697350 2.477462 64 V 0.697351 2.477463 65 V 0.697353 2.477454 66 V 0.711021 2.551995 67 V 0.716175 2.657805 68 V 0.716183 2.657789 69 V 0.716188 2.657737 70 V 0.741073 2.422143 71 V 0.741079 2.422149 72 V 0.816110 2.752624 73 V 0.816117 2.752650 74 V 0.816121 2.752653 75 V 1.095663 2.254635 76 V 1.095688 2.254671 77 V 1.095704 2.254674 78 V 1.228261 2.454548 79 V 1.228262 2.454548 80 V 1.228263 2.454550 81 V 1.238409 2.314757 82 V 1.307247 2.554030 83 V 1.307249 2.554032 84 V 1.505772 2.729318 85 V 1.505776 2.729326 86 V 1.505820 2.729365 87 V 1.751088 3.728091 88 V 1.852290 2.841518 89 V 1.852290 2.841518 90 V 1.852291 2.841521 91 V 1.853271 2.835579 92 V 1.874254 3.113338 93 V 1.874256 3.113334 94 V 1.879993 3.197055 95 V 1.879997 3.197054 96 V 1.879998 3.197054 97 V 1.932638 3.277127 98 V 1.932641 3.277128 99 V 1.932644 3.277138 100 V 1.965346 3.591648 101 V 1.965354 3.591657 102 V 1.965357 3.591669 103 V 2.146799 3.208583 104 V 2.146799 3.208583 105 V 2.146809 3.208596 106 V 2.191063 3.327902 107 V 2.191066 3.327904 108 V 2.191069 3.327913 109 V 2.194063 3.379166 110 V 2.194065 3.379168 111 V 2.419560 3.507042 112 V 2.474987 3.540325 113 V 2.474993 3.540335 114 V 2.474999 3.540339 115 V 2.611279 3.783853 116 V 2.611281 3.783854 117 V 2.653582 3.780501 118 V 2.653583 3.780501 119 V 2.653591 3.780509 120 V 2.673788 3.825274 121 V 2.673791 3.825277 122 V 2.673794 3.825279 123 V 2.958148 5.191033 124 V 3.006429 4.925599 125 V 3.006434 4.925598 126 V 3.006436 4.925598 127 V 3.224504 5.073043 128 V 3.224506 5.073042 129 V 3.224508 5.073046 130 V 3.243249 5.075911 131 V 3.243252 5.075915 132 V 3.251491 5.055036 133 V 3.251494 5.055036 134 V 3.251496 5.055037 135 V 3.349725 10.516650 136 V 4.262497 9.986745 137 V 4.273416 10.005108 138 V 4.273423 10.005117 139 V 4.273430 10.005112 Total kinetic energy from orbitals= 4.978534078395D+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: [P(CH3)4]+ MO+NBO Storage needed: 58986 in NPA, 78009 in NBO ( 917502385 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.49163 2 P 1 S Cor( 2S) 1.99865 -7.46651 3 P 1 S Val( 3S) 1.03688 -0.56884 4 P 1 S Ryd( 4S) 0.00204 0.50115 5 P 1 S Ryd( 5S) 0.00000 3.25254 6 P 1 px Cor( 2p) 1.99983 -4.96018 7 P 1 px Val( 3p) 0.75042 -0.24742 8 P 1 px Ryd( 4p) 0.00056 0.22893 9 P 1 py Cor( 2p) 1.99983 -4.96018 10 P 1 py Val( 3p) 0.75042 -0.24743 11 P 1 py Ryd( 4p) 0.00056 0.22890 12 P 1 pz Cor( 2p) 1.99983 -4.96018 13 P 1 pz Val( 3p) 0.75041 -0.24743 14 P 1 pz Ryd( 4p) 0.00056 0.22891 15 P 1 dxy Ryd( 3d) 0.00682 0.72868 16 P 1 dxz Ryd( 3d) 0.00855 0.78610 17 P 1 dyz Ryd( 3d) 0.00816 0.77323 18 P 1 dx2y2 Ryd( 3d) 0.01049 0.85028 19 P 1 dz2 Ryd( 3d) 0.00895 0.79928 20 C 2 S Cor( 1S) 1.99942 -10.25528 21 C 2 S Val( 2S) 1.20601 -0.52903 22 C 2 S Ryd( 3S) 0.00142 1.00830 23 C 2 S Ryd( 4S) 0.00001 4.10823 24 C 2 px Val( 2p) 1.29424 -0.31202 25 C 2 px Ryd( 3p) 0.00126 0.49457 26 C 2 py Val( 2p) 1.28176 -0.31717 27 C 2 py Ryd( 3p) 0.00147 0.48990 28 C 2 pz Val( 2p) 1.27000 -0.32201 29 C 2 pz Ryd( 3p) 0.00166 0.48549 30 C 2 dxy Ryd( 3d) 0.00054 1.90734 31 C 2 dxz Ryd( 3d) 0.00070 2.02360 32 C 2 dyz Ryd( 3d) 0.00080 1.94965 33 C 2 dx2y2 Ryd( 3d) 0.00057 2.24673 34 C 2 dz2 Ryd( 3d) 0.00040 2.09986 35 H 3 S Val( 1S) 0.70113 -0.07627 36 H 3 S Ryd( 2S) 0.00056 0.49632 37 H 3 px Ryd( 2p) 0.00011 2.26974 38 H 3 py Ryd( 2p) 0.00007 2.13485 39 H 3 pz Ryd( 2p) 0.00031 2.69110 40 H 4 S Val( 1S) 0.70113 -0.07627 41 H 4 S Ryd( 2S) 0.00056 0.49631 42 H 4 px Ryd( 2p) 0.00033 2.77691 43 H 4 py Ryd( 2p) 0.00008 2.18440 44 H 4 pz Ryd( 2p) 0.00008 2.13438 45 H 5 S Val( 1S) 0.70113 -0.07627 46 H 5 S Ryd( 2S) 0.00056 0.49631 47 H 5 px Ryd( 2p) 0.00006 2.13483 48 H 5 py Ryd( 2p) 0.00034 2.77473 49 H 5 pz Ryd( 2p) 0.00009 2.18612 50 C 6 S Cor( 1S) 1.99942 -10.25528 51 C 6 S Val( 2S) 1.20601 -0.52903 52 C 6 S Ryd( 3S) 0.00142 1.00831 53 C 6 S Ryd( 4S) 0.00001 4.10822 54 C 6 px Val( 2p) 1.31738 -0.30248 55 C 6 px Ryd( 3p) 0.00087 0.50326 56 C 6 py Val( 2p) 1.22081 -0.34229 57 C 6 py Ryd( 3p) 0.00248 0.46706 58 C 6 pz Val( 2p) 1.30781 -0.30643 59 C 6 pz Ryd( 3p) 0.00103 0.49965 60 C 6 dxy Ryd( 3d) 0.00018 1.92274 61 C 6 dxz Ryd( 3d) 0.00059 2.13064 62 C 6 dyz Ryd( 3d) 0.00050 1.97310 63 C 6 dx2y2 Ryd( 3d) 0.00110 2.09223 64 C 6 dz2 Ryd( 3d) 0.00064 2.10845 65 H 7 S Val( 1S) 0.70113 -0.07627 66 H 7 S Ryd( 2S) 0.00056 0.49630 67 H 7 px Ryd( 2p) 0.00010 2.28040 68 H 7 py Ryd( 2p) 0.00010 2.12297 69 H 7 pz Ryd( 2p) 0.00028 2.69232 70 H 8 S Val( 1S) 0.70113 -0.07627 71 H 8 S Ryd( 2S) 0.00056 0.49631 72 H 8 px Ryd( 2p) 0.00011 2.29129 73 H 8 py Ryd( 2p) 0.00021 2.36325 74 H 8 pz Ryd( 2p) 0.00017 2.44116 75 H 9 S Val( 1S) 0.70113 -0.07627 76 H 9 S Ryd( 2S) 0.00056 0.49631 77 H 9 px Ryd( 2p) 0.00030 2.77198 78 H 9 py Ryd( 2p) 0.00013 2.18063 79 H 9 pz Ryd( 2p) 0.00006 2.14309 80 C 10 S Cor( 1S) 1.99942 -10.25529 81 C 10 S Val( 2S) 1.20601 -0.52903 82 C 10 S Ryd( 3S) 0.00142 1.00830 83 C 10 S Ryd( 4S) 0.00001 4.10821 84 C 10 px Val( 2p) 1.22048 -0.34243 85 C 10 px Ryd( 3p) 0.00248 0.46694 86 C 10 py Val( 2p) 1.30869 -0.30606 87 C 10 py Ryd( 3p) 0.00102 0.49997 88 C 10 pz Val( 2p) 1.31682 -0.30271 89 C 10 pz Ryd( 3p) 0.00088 0.50304 90 C 10 dxy Ryd( 3d) 0.00039 1.86935 91 C 10 dxz Ryd( 3d) 0.00031 2.05908 92 C 10 dyz Ryd( 3d) 0.00057 2.09936 93 C 10 dx2y2 Ryd( 3d) 0.00096 2.10654 94 C 10 dz2 Ryd( 3d) 0.00079 2.09282 95 H 11 S Val( 1S) 0.70113 -0.07627 96 H 11 S Ryd( 2S) 0.00056 0.49630 97 H 11 px Ryd( 2p) 0.00010 2.11747 98 H 11 py Ryd( 2p) 0.00031 2.77426 99 H 11 pz Ryd( 2p) 0.00008 2.20395 100 H 12 S Val( 1S) 0.70113 -0.07628 101 H 12 S Ryd( 2S) 0.00056 0.49631 102 H 12 px Ryd( 2p) 0.00017 2.27907 103 H 12 py Ryd( 2p) 0.00014 2.36597 104 H 12 pz Ryd( 2p) 0.00017 2.45064 105 H 13 S Val( 1S) 0.70113 -0.07627 106 H 13 S Ryd( 2S) 0.00056 0.49631 107 H 13 px Ryd( 2p) 0.00017 2.26803 108 H 13 py Ryd( 2p) 0.00005 2.14250 109 H 13 pz Ryd( 2p) 0.00026 2.68515 110 C 14 S Cor( 1S) 1.99942 -10.25528 111 C 14 S Val( 2S) 1.20601 -0.52903 112 C 14 S Ryd( 3S) 0.00142 1.00831 113 C 14 S Ryd( 4S) 0.00001 4.10822 114 C 14 px Val( 2p) 1.29588 -0.31134 115 C 14 px Ryd( 3p) 0.00123 0.49519 116 C 14 py Val( 2p) 1.31674 -0.30274 117 C 14 py Ryd( 3p) 0.00088 0.50301 118 C 14 pz Val( 2p) 1.23337 -0.33711 119 C 14 pz Ryd( 3p) 0.00227 0.47177 120 C 14 dxy Ryd( 3d) 0.00043 1.98006 121 C 14 dxz Ryd( 3d) 0.00079 1.95666 122 C 14 dyz Ryd( 3d) 0.00033 2.03785 123 C 14 dx2y2 Ryd( 3d) 0.00072 2.27184 124 C 14 dz2 Ryd( 3d) 0.00075 1.98076 125 H 15 S Val( 1S) 0.70113 -0.07628 126 H 15 S Ryd( 2S) 0.00056 0.49632 127 H 15 px Ryd( 2p) 0.00032 2.77730 128 H 15 py Ryd( 2p) 0.00007 2.19688 129 H 15 pz Ryd( 2p) 0.00009 2.12151 130 H 16 S Val( 1S) 0.70113 -0.07627 131 H 16 S Ryd( 2S) 0.00056 0.49631 132 H 16 px Ryd( 2p) 0.00011 2.28034 133 H 16 py Ryd( 2p) 0.00014 2.37137 134 H 16 pz Ryd( 2p) 0.00023 2.44398 135 H 17 S Val( 1S) 0.70113 -0.07627 136 H 17 S Ryd( 2S) 0.00056 0.49631 137 H 17 px Ryd( 2p) 0.00006 2.13531 138 H 17 py Ryd( 2p) 0.00030 2.77097 139 H 17 pz Ryd( 2p) 0.00012 2.18941 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 1.66706 9.99814 3.28813 0.04667 13.33294 C 2 -1.06024 1.99942 5.05200 0.00883 7.06024 H 3 0.29782 0.00000 0.70113 0.00104 0.70218 H 4 0.29783 0.00000 0.70113 0.00104 0.70217 H 5 0.29783 0.00000 0.70113 0.00104 0.70217 C 6 -1.06025 1.99942 5.05200 0.00882 7.06025 H 7 0.29783 0.00000 0.70113 0.00104 0.70217 H 8 0.29783 0.00000 0.70113 0.00104 0.70217 H 9 0.29783 0.00000 0.70113 0.00104 0.70217 C 10 -1.06024 1.99942 5.05200 0.00883 7.06024 H 11 0.29783 0.00000 0.70113 0.00104 0.70217 H 12 0.29783 0.00000 0.70113 0.00104 0.70217 H 13 0.29783 0.00000 0.70113 0.00104 0.70217 C 14 -1.06024 1.99942 5.05200 0.00883 7.06024 H 15 0.29782 0.00000 0.70113 0.00104 0.70218 H 16 0.29783 0.00000 0.70113 0.00104 0.70217 H 17 0.29782 0.00000 0.70113 0.00104 0.70218 ======================================================================= * Total * 1.00000 17.99581 31.90969 0.09450 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90969 ( 99.7178% of 32) Natural Minimal Basis 49.90550 ( 99.8110% of 50) Natural Rydberg Basis 0.09450 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.04)3p( 2.25)3d( 0.04) C 2 [core]2S( 1.21)2p( 3.85) H 3 1S( 0.70) H 4 1S( 0.70) H 5 1S( 0.70) C 6 [core]2S( 1.21)2p( 3.85) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.70) C 10 [core]2S( 1.21)2p( 3.85) H 11 1S( 0.70) H 12 1S( 0.70) H 13 1S( 0.70) C 14 [core]2S( 1.21)2p( 3.85) H 15 1S( 0.70) H 16 1S( 0.70) H 17 1S( 0.70) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72320 0.27680 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72740 ( 99.148% of 32) ================== ============================ Total Lewis 49.72320 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22649 ( 0.453% of 50) Rydberg non-Lewis 0.05031 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27680 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98030) BD ( 1) P 1 - C 2 ( 40.43%) 0.6358* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4025 0.0006 0.0000 0.4989 -0.0007 0.0000 -0.5750 0.0008 -0.0433 0.0499 -0.0619 -0.0094 0.0156 ( 59.57%) 0.7718* C 2 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4038 -0.0074 -0.5005 0.0092 0.5769 -0.0106 -0.0136 0.0157 -0.0195 -0.0029 0.0049 2. (1.98030) BD ( 1) P 1 - C 6 ( 40.43%) 0.6358* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.0312 0.0000 0.0000 -0.8203 0.0012 0.0000 -0.2600 0.0004 0.0055 0.0017 0.0460 -0.0724 -0.0335 ( 59.57%) 0.7718* C 6 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.0313 -0.0006 0.8231 -0.0151 0.2609 -0.0048 0.0017 0.0006 0.0145 -0.0228 -0.0105 3. (1.98030) BD ( 1) P 1 - C 10 ( 40.43%) 0.6358* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.8217 0.0012 0.0000 -0.2479 0.0004 0.0000 -0.0698 0.0001 -0.0439 -0.0124 -0.0037 -0.0662 0.0452 ( 59.57%) 0.7718* C 10 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.8244 -0.0151 0.2487 -0.0046 0.0701 -0.0013 -0.0138 -0.0039 -0.0012 -0.0208 0.0142 4. (1.98030) BD ( 1) P 1 - C 14 ( 40.43%) 0.6358* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.3880 0.0006 0.0000 0.0735 -0.0001 0.0000 0.7652 -0.0011 -0.0061 -0.0640 0.0121 0.0156 0.0632 ( 59.57%) 0.7718* C 14 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.3894 -0.0071 -0.0738 0.0014 -0.7678 0.0141 -0.0019 -0.0201 0.0038 0.0049 0.0199 5. (1.98385) BD ( 1) C 2 - H 3 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.3901 -0.0116 -0.0725 0.0133 -0.7700 -0.0130 -0.0050 -0.0159 0.0049 0.0050 0.0101 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0077 -0.0002 0.0206 6. (1.98385) BD ( 1) C 2 - H 4 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.8265 0.0083 0.2492 -0.0138 0.0717 0.0149 -0.0133 0.0006 0.0018 -0.0119 0.0104 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0213 -0.0040 -0.0040 7. (1.98385) BD ( 1) C 2 - H 5 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.0300 -0.0107 0.8254 0.0109 0.2611 -0.0158 0.0035 0.0030 0.0136 -0.0144 -0.0040 ( 35.22%) 0.5934* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0009 -0.0216 -0.0040 8. (1.98385) BD ( 1) C 6 - H 7 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.3899 -0.0019 -0.0751 -0.0214 -0.7698 -0.0047 0.0018 -0.0155 -0.0023 0.0028 0.0132 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0092 0.0050 0.0194 9. (1.98385) BD ( 1) C 6 - H 8 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4048 -0.0019 -0.5027 -0.0202 0.5777 -0.0084 -0.0077 0.0141 -0.0110 0.0000 0.0072 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0095 0.0152 -0.0128 10. (1.98385) BD ( 1) C 6 - H 9 ( 64.78%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.8262 -0.0014 0.2505 0.0209 0.0704 0.0066 -0.0043 -0.0010 -0.0009 -0.0168 0.0113 ( 35.22%) 0.5934* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0198 -0.0092 -0.0027 11. (1.98385) BD ( 1) C 10 - H 11 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.0325 0.0215 0.8252 0.0043 0.2614 0.0011 -0.0044 -0.0014 0.0106 -0.0149 -0.0086 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0040 -0.0207 -0.0065 12. (1.98385) BD ( 1) C 10 - H 12 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4058 0.0205 -0.5012 0.0079 0.5783 0.0003 -0.0067 0.0079 -0.0168 -0.0053 0.0035 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0129 0.0110 -0.0141 13. (1.98385) BD ( 1) C 10 - H 13 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.3913 0.0205 -0.0737 0.0067 -0.7692 0.0039 -0.0008 -0.0098 0.0052 0.0023 0.0174 ( 35.22%) 0.5934* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0125 0.0008 0.0181 14. (1.98385) BD ( 1) C 14 - H 15 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.8267 0.0080 0.2491 -0.0026 0.0692 -0.0203 -0.0107 -0.0077 -0.0033 -0.0138 0.0074 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0212 -0.0057 0.0013 15. (1.98385) BD ( 1) C 14 - H 16 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4040 -0.0113 -0.5015 0.0033 0.5792 0.0185 -0.0135 0.0101 -0.0120 -0.0007 -0.0007 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0081 0.0117 -0.0168 16. (1.98385) BD ( 1) C 14 - H 17 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.0309 -0.0103 0.8249 -0.0003 0.2626 0.0194 0.0045 -0.0005 0.0054 -0.0173 -0.0089 ( 35.22%) 0.5934* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0008 -0.0200 -0.0093 17. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99865) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99983) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99983) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99983) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99942) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99942) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99942) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99942) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00546) RY*( 1) P 1 s( 0.00%)p 1.00( 2.60%)d37.40( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0291 -0.0335 0.0000 0.0631 0.0725 0.0000 -0.0800 -0.0918 0.3830 -0.6261 0.6591 0.0250 -0.0146 27. (0.00546) RY*( 2) P 1 s( 0.00%)p 1.00( 2.61%)d37.38( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0628 -0.0721 0.0000 -0.0766 -0.0881 0.0000 -0.0376 -0.0433 0.2744 -0.0260 -0.2197 0.9214 -0.0278 28. (0.00546) RY*( 3) P 1 s( 0.00%)p 1.00( 2.61%)d37.38( 97.39%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0802 0.0923 0.0000 -0.0371 -0.0425 0.0000 -0.0585 -0.0672 -0.3318 -0.4308 -0.2012 0.0627 0.7961 29. (0.00448) RY*( 4) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.2220 -0.6359 -0.4840 -0.0839 -0.5523 30. (0.00448) RY*( 5) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7808 -0.0440 -0.4781 -0.3415 0.2077 31. (0.00204) RY*( 6) P 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0001 0.0001 0.0000 0.0001 32. (0.00048) RY*( 7) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0000 -0.0020 0.0000 -0.0116 0.9926 0.0250 -0.0885 0.0379 0.0466 0.0513 33. (0.00048) RY*( 8) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0020 0.0000 0.0000 0.0006 0.0636 0.0171 0.0249 0.0622 -0.0765 34. (0.00048) RY*( 9) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0020 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0020 -0.0180 0.0248 -0.0763 0.0827 0.0329 35. (0.00000) RY*(10) P 1 s(100.00%) 36. (0.00114) RY*( 1) C 2 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0086 -0.2799 0.0107 0.3483 -0.0123 -0.4009 -0.0781 0.0901 -0.1115 -0.0167 0.0281 37. (0.00094) RY*( 2) C 2 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0007 0.0000 -0.0054 -0.7309 -0.0046 -0.6181 -0.0002 -0.0254 -0.0218 -0.1245 -0.0373 -0.2533 0.0388 38. (0.00094) RY*( 3) C 2 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0032 -0.4275 0.0035 0.4762 0.0053 0.7123 0.0633 -0.0659 -0.0431 0.0731 0.2598 39. (0.00016) RY*( 4) C 2 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0477 -0.0133 0.3515 0.0165 -0.4356 -0.0190 0.5021 -0.2096 0.2416 -0.2995 -0.0453 0.0755 40. (0.00001) RY*( 5) C 2 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 41. (0.00001) RY*( 6) C 2 s( 4.08%)p 0.57( 2.31%)d22.97( 93.61%) 42. (0.00001) RY*( 7) C 2 s( 4.74%)p 0.88( 4.17%)d19.20( 91.09%) 43. (0.00001) RY*( 8) C 2 s( 6.28%)p 0.53( 3.34%)d14.38( 90.38%) 44. (0.00001) RY*( 9) C 2 s( 0.18%)p38.98( 7.01%)d99.99( 92.81%) 45. (0.00001) RY*(10) C 2 s( 0.38%)p18.96( 7.17%)d99.99( 92.45%) 46. (0.00059) RY*( 1) H 3 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1344 -0.1384 0.1015 47. (0.00006) RY*( 2) H 3 s( 2.67%)p36.48( 97.33%) 48. (0.00006) RY*( 3) H 3 s( 1.90%)p51.51( 98.10%) 49. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 50. (0.00059) RY*( 1) H 4 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0514 -0.1505 0.1490 51. (0.00006) RY*( 2) H 4 s( 2.56%)p38.08( 97.44%) 52. (0.00006) RY*( 3) H 4 s( 2.01%)p48.70( 97.99%) 53. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 54. (0.00059) RY*( 1) H 5 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1097 -0.0773 0.1717 55. (0.00005) RY*( 2) H 5 s( 1.22%)p80.78( 98.78%) 56. (0.00006) RY*( 3) H 5 s( 3.35%)p28.87( 96.65%) 57. (0.00000) RY*( 4) H 5 s( 0.23%)p99.99( 99.77%) 58. (0.00114) RY*( 1) C 6 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0007 -0.0205 -0.0175 -0.5718 -0.0056 -0.1816 0.0102 0.0033 0.0829 -0.1305 -0.0606 59. (0.00094) RY*( 2) C 6 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0010 0.0001 -0.0071 -0.9569 0.0002 0.0315 0.0001 0.0130 -0.2454 -0.0742 -0.0288 -0.0841 0.0972 60. (0.00094) RY*( 3) C 6 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0029 -0.0022 -0.2896 0.0068 0.9127 0.0346 -0.1063 0.2162 0.0747 0.1352 61. (0.00016) RY*( 4) C 6 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 -0.0010 0.0273 -0.0271 0.7163 -0.0086 0.2271 0.0268 0.0085 0.2227 -0.3508 -0.1624 62. (0.00003) RY*( 5) C 6 s( 28.37%)p 0.21( 5.98%)d 2.31( 65.65%) 63. (0.00001) RY*( 6) C 6 s( 0.36%)p17.58( 6.41%)d99.99( 93.23%) 64. (0.00000) RY*( 7) C 6 s( 0.01%)p 1.00( 1.78%)d55.13( 98.21%) 65. (0.00001) RY*( 8) C 6 s( 0.13%)p50.86( 6.37%)d99.99( 93.50%) 66. (0.00000) RY*( 9) C 6 s( 83.61%)p 0.02( 1.28%)d 0.18( 15.11%) 67. (0.00000) RY*(10) C 6 s( 3.09%)p 0.71( 2.19%)d30.65( 94.72%) 68. (0.00059) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0349 0.2143 0.0171 69. (0.00007) RY*( 2) H 7 s( 4.57%)p20.89( 95.43%) 70. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 72. (0.00059) RY*( 1) H 8 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0360 0.1853 0.1089 73. (0.00007) RY*( 2) H 8 s( 4.57%)p20.88( 95.43%) 74. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 76. (0.00059) RY*( 1) H 9 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.0479 0.2024 0.0648 77. (0.00007) RY*( 2) H 9 s( 4.57%)p20.88( 95.43%) 78. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 80. (0.00114) RY*( 1) C 10 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0176 0.5729 0.0053 0.1727 0.0015 0.0480 0.0792 0.0225 0.0067 0.1193 -0.0816 81. (0.00094) RY*( 2) C 10 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0001 0.0000 -0.0021 -0.2771 0.0068 0.9166 0.0000 0.0069 -0.1892 0.0254 -0.1121 0.1723 0.0660 82. (0.00094) RY*( 3) C 10 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0005 0.0000 -0.0005 -0.0720 -0.0002 -0.0290 0.0071 0.9544 0.0342 -0.2763 -0.0031 0.0594 0.0440 83. (0.00016) RY*( 4) C 10 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0477 0.0271 -0.7175 0.0082 -0.2165 0.0023 -0.0610 0.2126 0.0598 0.0181 0.3204 -0.2191 84. (0.00003) RY*( 5) C 10 s( 28.37%)p 0.21( 5.97%)d 2.31( 65.65%) 85. (0.00001) RY*( 6) C 10 s( 0.00%)p 1.00( 7.72%)d11.96( 92.28%) 86. (0.00001) RY*( 7) C 10 s( 0.00%)p 1.00( 7.72%)d11.95( 92.28%) 87. (0.00000) RY*( 8) C 10 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 88. (0.00000) RY*( 9) C 10 s( 83.14%)p 0.02( 1.28%)d 0.19( 15.59%) 89. (0.00000) RY*(10) C 10 s( 4.06%)p 0.16( 0.67%)d23.48( 95.27%) 90. (0.00059) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.2176 -0.0101 -0.0009 91. (0.00007) RY*( 2) H 11 s( 4.57%)p20.88( 95.43%) 92. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 94. (0.00059) RY*( 1) H 12 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1923 -0.1005 0.0207 95. (0.00007) RY*( 2) H 12 s( 4.57%)p20.88( 95.43%) 96. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 98. (0.00059) RY*( 1) H 13 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1933 -0.0714 -0.0711 99. (0.00007) RY*( 2) H 13 s( 4.57%)p20.87( 95.43%) 100. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 13 s( 0.23%)p99.99( 99.77%) 102. (0.00114) RY*( 1) C 14 s( 61.15%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0083 -0.2727 0.0016 0.0484 0.0163 0.5326 -0.0114 -0.1152 0.0225 0.0275 0.1142 103. (0.00094) RY*( 2) C 14 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 -0.0001 0.0024 0.0001 0.0003 0.0440 0.0071 0.9542 -0.0005 -0.0674 0.0576 0.0259 -0.2495 0.1192 0.0510 104. (0.00094) RY*( 3) C 14 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 -0.0001 0.0019 0.0001 0.0063 0.8530 -0.0001 -0.0086 0.0033 0.4350 0.0696 -0.1343 0.0439 0.1634 -0.1776 105. (0.00016) RY*( 4) C 14 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0477 -0.0128 0.3388 0.0024 -0.0643 0.0253 -0.6683 -0.0298 -0.3100 0.0587 0.0758 0.3059 106. (0.00002) RY*( 5) C 14 s( 12.77%)p 0.54( 6.93%)d 6.29( 80.29%) 107. (0.00002) RY*( 6) C 14 s( 15.60%)p 0.43( 6.76%)d 4.98( 77.64%) 108. (0.00001) RY*( 7) C 14 s( 0.00%)p 1.00( 6.88%)d13.53( 93.12%) 109. (0.00000) RY*( 8) C 14 s( 87.08%)p 0.02( 1.31%)d 0.13( 11.61%) 110. (0.00000) RY*( 9) C 14 s( 0.07%)p22.40( 1.60%)d99.99( 98.33%) 111. (0.00000) RY*(10) C 14 s( 0.05%)p11.14( 0.52%)d99.99( 99.43%) 112. (0.00059) RY*( 1) H 15 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0475 -0.0366 -0.2095 113. (0.00007) RY*( 2) H 15 s( 4.57%)p20.88( 95.43%) 114. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 116. (0.00059) RY*( 1) H 16 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1314 -0.0538 -0.1653 117. (0.00007) RY*( 2) H 16 s( 4.57%)p20.87( 95.43%) 118. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 120. (0.00059) RY*( 1) H 17 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1060 0.0365 -0.1869 121. (0.00005) RY*( 2) H 17 s( 1.14%)p86.39( 98.86%) 122. (0.00006) RY*( 3) H 17 s( 3.43%)p28.17( 96.57%) 123. (0.00000) RY*( 4) H 17 s( 0.23%)p99.99( 99.77%) 124. (0.04345) BD*( 1) P 1 - C 2 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4025 0.0006 0.0000 0.4989 -0.0007 0.0000 -0.5750 0.0008 -0.0433 0.0499 -0.0619 -0.0094 0.0156 ( 40.43%) -0.6358* C 2 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4038 -0.0074 -0.5005 0.0092 0.5769 -0.0106 -0.0136 0.0157 -0.0195 -0.0029 0.0049 125. (0.04345) BD*( 1) P 1 - C 6 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.0312 0.0000 0.0000 -0.8203 0.0012 0.0000 -0.2600 0.0004 0.0055 0.0017 0.0460 -0.0724 -0.0335 ( 40.43%) -0.6358* C 6 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.0313 -0.0006 0.8231 -0.0151 0.2609 -0.0048 0.0017 0.0006 0.0145 -0.0228 -0.0105 126. (0.04345) BD*( 1) P 1 - C 10 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.8217 0.0012 0.0000 -0.2479 0.0004 0.0000 -0.0698 0.0001 -0.0439 -0.0124 -0.0037 -0.0662 0.0452 ( 40.43%) -0.6358* C 10 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.8244 -0.0151 0.2487 -0.0046 0.0701 -0.0013 -0.0138 -0.0039 -0.0012 -0.0208 0.0142 127. (0.04345) BD*( 1) P 1 - C 14 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.3880 0.0006 0.0000 0.0735 -0.0001 0.0000 0.7652 -0.0011 -0.0061 -0.0640 0.0121 0.0156 0.0632 ( 40.43%) -0.6358* C 14 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.3894 -0.0071 -0.0738 0.0014 -0.7678 0.0141 -0.0019 -0.0201 0.0038 0.0049 0.0199 128. (0.00439) BD*( 1) C 2 - H 3 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.3901 0.0116 0.0725 -0.0133 0.7700 0.0130 0.0050 0.0159 -0.0049 -0.0050 -0.0101 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0077 0.0002 -0.0206 129. (0.00439) BD*( 1) C 2 - H 4 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.8265 -0.0083 -0.2492 0.0138 -0.0717 -0.0149 0.0133 -0.0006 -0.0018 0.0119 -0.0104 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0213 0.0040 0.0040 130. (0.00439) BD*( 1) C 2 - H 5 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.0300 0.0107 -0.8254 -0.0109 -0.2611 0.0158 -0.0035 -0.0030 -0.0136 0.0144 0.0040 ( 64.78%) -0.8049* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0009 0.0216 0.0040 131. (0.00439) BD*( 1) C 6 - H 7 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.3899 0.0019 0.0751 0.0214 0.7698 0.0047 -0.0018 0.0155 0.0023 -0.0028 -0.0132 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0092 -0.0050 -0.0194 132. (0.00439) BD*( 1) C 6 - H 8 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4048 0.0019 0.5027 0.0202 -0.5777 0.0084 0.0077 -0.0141 0.0110 0.0000 -0.0072 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0095 -0.0152 0.0128 133. (0.00439) BD*( 1) C 6 - H 9 ( 35.22%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.8262 0.0014 -0.2505 -0.0209 -0.0704 -0.0066 0.0043 0.0010 0.0009 0.0168 -0.0113 ( 64.78%) -0.8049* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0198 0.0092 0.0027 134. (0.00439) BD*( 1) C 10 - H 11 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.0325 -0.0215 -0.8252 -0.0043 -0.2614 -0.0011 0.0044 0.0014 -0.0106 0.0149 0.0086 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0040 0.0207 0.0065 135. (0.00439) BD*( 1) C 10 - H 12 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4058 -0.0205 0.5012 -0.0079 -0.5783 -0.0003 0.0067 -0.0079 0.0168 0.0053 -0.0035 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0129 -0.0110 0.0141 136. (0.00439) BD*( 1) C 10 - H 13 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.3913 -0.0205 0.0737 -0.0067 0.7692 -0.0039 0.0008 0.0098 -0.0052 -0.0023 -0.0174 ( 64.78%) -0.8049* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0125 -0.0008 -0.0181 137. (0.00439) BD*( 1) C 14 - H 15 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.8267 -0.0080 -0.2491 0.0026 -0.0692 0.0203 0.0107 0.0077 0.0033 0.0138 -0.0074 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0212 0.0057 -0.0013 138. (0.00439) BD*( 1) C 14 - H 16 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4040 0.0113 0.5015 -0.0033 -0.5792 -0.0185 0.0135 -0.0101 0.0120 0.0007 0.0007 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0081 -0.0117 0.0168 139. (0.00439) BD*( 1) C 14 - H 17 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.0309 0.0103 -0.8249 0.0003 -0.2626 -0.0194 -0.0045 0.0005 -0.0054 0.0173 0.0089 ( 64.78%) -0.8049* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0008 0.0200 0.0093 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 ======================================================================================== 5. BD ( 1) C 2 - H 3 153.1 349.9 153.9 351.1 1.0 -- -- -- 6. BD ( 1) C 2 - H 4 95.0 196.5 95.7 195.7 1.0 -- -- -- 7. BD ( 1) C 2 - H 5 72.8 88.1 73.7 88.7 1.0 -- -- -- 8. BD ( 1) C 6 - H 7 152.7 348.3 152.7 346.0 1.0 -- -- -- 9. BD ( 1) C 6 - H 8 48.5 308.5 49.2 307.6 1.0 -- -- -- 10. BD ( 1) C 6 - H 9 94.8 197.2 95.1 198.2 1.0 -- -- -- 11. BD ( 1) C 10 - H 11 72.4 87.3 72.5 86.3 1.0 -- -- -- 12. BD ( 1) C 10 - H 12 48.2 309.5 48.4 310.8 1.0 -- -- -- 13. BD ( 1) C 10 - H 13 152.3 349.7 151.4 350.8 1.0 -- -- -- 14. BD ( 1) C 14 - H 15 94.2 196.7 93.2 196.5 1.0 -- -- -- 15. BD ( 1) C 14 - H 16 47.7 308.7 46.7 308.2 1.0 -- -- -- 16. BD ( 1) C 14 - H 17 72.0 88.0 71.1 88.6 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - C 2 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /132. BD*( 1) C 6 - H 8 1.20 1.06 0.032 1. BD ( 1) P 1 - C 2 /135. BD*( 1) C 10 - H 12 1.20 1.06 0.032 1. BD ( 1) P 1 - C 2 /138. BD*( 1) C 14 - H 16 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /130. BD*( 1) C 2 - H 5 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /134. BD*( 1) C 10 - H 11 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /139. BD*( 1) C 14 - H 17 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /129. BD*( 1) C 2 - H 4 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /133. BD*( 1) C 6 - H 9 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /137. BD*( 1) C 14 - H 15 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /128. BD*( 1) C 2 - H 3 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /131. BD*( 1) C 6 - H 7 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /136. BD*( 1) C 10 - H 13 1.20 1.06 0.032 5. BD ( 1) C 2 - H 3 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 6. BD ( 1) C 2 - H 4 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 7. BD ( 1) C 2 - H 5 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 8. BD ( 1) C 6 - H 7 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 9. BD ( 1) C 6 - H 8 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 10. BD ( 1) C 6 - H 9 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 11. BD ( 1) C 10 - H 11 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 12. BD ( 1) C 10 - H 12 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 13. BD ( 1) C 10 - H 13 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 14. BD ( 1) C 14 - H 15 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 15. BD ( 1) C 14 - H 16 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 16. BD ( 1) C 14 - H 17 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 18. CR ( 2) P 1 /124. BD*( 1) P 1 - C 2 0.70 7.50 0.066 18. CR ( 2) P 1 /125. BD*( 1) P 1 - C 6 0.70 7.50 0.066 18. CR ( 2) P 1 /126. BD*( 1) P 1 - C 10 0.70 7.50 0.066 18. CR ( 2) P 1 /127. BD*( 1) P 1 - C 14 0.70 7.50 0.066 22. CR ( 1) C 2 / 32. RY*( 7) P 1 0.54 10.49 0.067 22. CR ( 1) C 2 / 46. RY*( 1) H 3 0.56 10.82 0.069 22. CR ( 1) C 2 / 50. RY*( 1) H 4 0.56 10.82 0.069 22. CR ( 1) C 2 / 54. RY*( 1) H 5 0.56 10.82 0.069 23. CR ( 1) C 6 / 34. RY*( 9) P 1 1.10 10.49 0.096 23. CR ( 1) C 6 / 68. RY*( 1) H 7 0.56 10.82 0.069 23. CR ( 1) C 6 / 72. RY*( 1) H 8 0.56 10.82 0.069 23. CR ( 1) C 6 / 76. RY*( 1) H 9 0.56 10.82 0.069 24. CR ( 1) C 10 / 33. RY*( 8) P 1 1.10 10.49 0.096 24. CR ( 1) C 10 / 90. RY*( 1) H 11 0.56 10.82 0.069 24. CR ( 1) C 10 / 94. RY*( 1) H 12 0.56 10.82 0.069 24. CR ( 1) C 10 / 98. RY*( 1) H 13 0.56 10.82 0.069 25. CR ( 1) C 14 / 32. RY*( 7) P 1 0.96 10.49 0.089 25. CR ( 1) C 14 /112. RY*( 1) H 15 0.56 10.82 0.069 25. CR ( 1) C 14 /116. RY*( 1) H 16 0.56 10.82 0.069 25. CR ( 1) C 14 /120. RY*( 1) H 17 0.56 10.82 0.069 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) P 1 - C 2 1.98030 -0.78613 126(g),127(g),125(g),138(v) 132(v),135(v) 2. BD ( 1) P 1 - C 6 1.98030 -0.78612 127(g),126(g),124(g),130(v) 134(v),139(v) 3. BD ( 1) P 1 - C 10 1.98030 -0.78612 125(g),124(g),127(g),129(v) 133(v),137(v) 4. BD ( 1) P 1 - C 14 1.98030 -0.78612 124(g),125(g),126(g),131(v) 128(v),136(v) 5. BD ( 1) C 2 - H 3 1.98385 -0.69146 127(v) 6. BD ( 1) C 2 - H 4 1.98385 -0.69146 126(v) 7. BD ( 1) C 2 - H 5 1.98385 -0.69146 125(v) 8. BD ( 1) C 6 - H 7 1.98385 -0.69146 127(v) 9. BD ( 1) C 6 - H 8 1.98385 -0.69146 124(v) 10. BD ( 1) C 6 - H 9 1.98385 -0.69146 126(v) 11. BD ( 1) C 10 - H 11 1.98385 -0.69146 125(v) 12. BD ( 1) C 10 - H 12 1.98385 -0.69146 124(v) 13. BD ( 1) C 10 - H 13 1.98385 -0.69146 127(v) 14. BD ( 1) C 14 - H 15 1.98385 -0.69145 126(v) 15. BD ( 1) C 14 - H 16 1.98385 -0.69146 124(v) 16. BD ( 1) C 14 - H 17 1.98385 -0.69146 125(v) 17. CR ( 1) P 1 2.00000 -76.49163 18. CR ( 2) P 1 1.99865 -7.46626 126(g),124(g),127(g),125(g) 19. CR ( 3) P 1 1.99983 -4.96018 20. CR ( 4) P 1 1.99983 -4.96018 21. CR ( 5) P 1 1.99983 -4.96018 22. CR ( 1) C 2 1.99942 -10.25527 46(v),50(v),54(v),32(v) 23. CR ( 1) C 6 1.99942 -10.25527 34(v),68(v),72(v),76(v) 24. CR ( 1) C 10 1.99942 -10.25527 33(v),90(v),94(v),98(v) 25. CR ( 1) C 14 1.99942 -10.25527 32(v),112(v),116(v),120(v) 26. RY*( 1) P 1 0.00546 0.85501 27. RY*( 2) P 1 0.00546 0.85500 28. RY*( 3) P 1 0.00546 0.85500 29. RY*( 4) P 1 0.00448 0.65130 30. RY*( 5) P 1 0.00448 0.65130 31. RY*( 6) P 1 0.00204 0.50089 32. RY*( 7) P 1 0.00048 0.22991 33. RY*( 8) P 1 0.00048 0.22992 34. RY*( 9) P 1 0.00048 0.22989 35. RY*( 10) P 1 0.00000 3.25254 36. RY*( 1) C 2 0.00114 0.96567 37. RY*( 2) C 2 0.00094 0.65360 38. RY*( 3) C 2 0.00094 0.65364 39. RY*( 4) C 2 0.00016 0.83834 40. RY*( 5) C 2 0.00001 4.05532 41. RY*( 6) C 2 0.00001 1.83931 42. RY*( 7) C 2 0.00001 1.90295 43. RY*( 8) C 2 0.00001 1.82414 44. RY*( 9) C 2 0.00001 2.10271 45. RY*( 10) C 2 0.00001 1.96771 46. RY*( 1) H 3 0.00059 0.56865 47. RY*( 2) H 3 0.00006 2.09507 48. RY*( 3) H 3 0.00006 2.10802 49. RY*( 4) H 3 0.00000 2.81555 50. RY*( 1) H 4 0.00059 0.56863 51. RY*( 2) H 4 0.00006 2.09693 52. RY*( 3) H 4 0.00006 2.10617 53. RY*( 4) H 4 0.00000 2.81555 54. RY*( 1) H 5 0.00059 0.56862 55. RY*( 2) H 5 0.00005 2.11958 56. RY*( 3) H 5 0.00006 2.08352 57. RY*( 4) H 5 0.00000 2.81554 58. RY*( 1) C 6 0.00114 0.96569 59. RY*( 2) C 6 0.00094 0.65368 60. RY*( 3) C 6 0.00094 0.65372 61. RY*( 4) C 6 0.00016 0.83833 62. RY*( 5) C 6 0.00003 2.13146 63. RY*( 6) C 6 0.00001 1.85511 64. RY*( 7) C 6 0.00000 2.08652 65. RY*( 8) C 6 0.00001 1.83976 66. RY*( 9) C 6 0.00000 3.62316 67. RY*( 10) C 6 0.00000 2.15597 68. RY*( 1) H 7 0.00059 0.56856 69. RY*( 2) H 7 0.00007 2.06277 70. RY*( 3) H 7 0.00005 2.14037 71. RY*( 4) H 7 0.00000 2.81556 72. RY*( 1) H 8 0.00059 0.56861 73. RY*( 2) H 8 0.00007 2.06275 74. RY*( 3) H 8 0.00005 2.14037 75. RY*( 4) H 8 0.00000 2.81555 76. RY*( 1) H 9 0.00059 0.56861 77. RY*( 2) H 9 0.00007 2.06275 78. RY*( 3) H 9 0.00005 2.14037 79. RY*( 4) H 9 0.00000 2.81555 80. RY*( 1) C 10 0.00114 0.96567 81. RY*( 2) C 10 0.00094 0.65365 82. RY*( 3) C 10 0.00094 0.65358 83. RY*( 4) C 10 0.00016 0.83834 84. RY*( 5) C 10 0.00003 2.13150 85. RY*( 6) C 10 0.00001 1.87786 86. RY*( 7) C 10 0.00001 1.87777 87. RY*( 8) C 10 0.00000 2.05748 88. RY*( 9) C 10 0.00000 3.61410 89. RY*( 10) C 10 0.00000 2.13339 90. RY*( 1) H 11 0.00059 0.56860 91. RY*( 2) H 11 0.00007 2.06274 92. RY*( 3) H 11 0.00005 2.14036 93. RY*( 4) H 11 0.00000 2.81556 94. RY*( 1) H 12 0.00059 0.56863 95. RY*( 2) H 12 0.00007 2.06273 96. RY*( 3) H 12 0.00005 2.14036 97. RY*( 4) H 12 0.00000 2.81554 98. RY*( 1) H 13 0.00059 0.56865 99. RY*( 2) H 13 0.00007 2.06272 100. RY*( 3) H 13 0.00005 2.14036 101. RY*( 4) H 13 0.00000 2.81553 102. RY*( 1) C 14 0.00114 0.96567 103. RY*( 2) C 14 0.00094 0.65368 104. RY*( 3) C 14 0.00094 0.65360 105. RY*( 4) C 14 0.00016 0.83832 106. RY*( 5) C 14 0.00002 1.99198 107. RY*( 6) C 14 0.00002 2.01726 108. RY*( 7) C 14 0.00001 1.94313 109. RY*( 8) C 14 0.00000 3.68797 110. RY*( 9) C 14 0.00000 2.11930 111. RY*( 10) C 14 0.00000 1.93246 112. RY*( 1) H 15 0.00059 0.56863 113. RY*( 2) H 15 0.00007 2.06274 114. RY*( 3) H 15 0.00005 2.14037 115. RY*( 4) H 15 0.00000 2.81554 116. RY*( 1) H 16 0.00059 0.56863 117. RY*( 2) H 16 0.00007 2.06273 118. RY*( 3) H 16 0.00005 2.14037 119. RY*( 4) H 16 0.00000 2.81554 120. RY*( 1) H 17 0.00059 0.56864 121. RY*( 2) H 17 0.00005 2.12093 122. RY*( 3) H 17 0.00006 2.08215 123. RY*( 4) H 17 0.00000 2.81555 124. BD*( 1) P 1 - C 2 0.04345 0.03227 125. BD*( 1) P 1 - C 6 0.04345 0.03226 126. BD*( 1) P 1 - C 10 0.04345 0.03226 127. BD*( 1) P 1 - C 14 0.04345 0.03226 128. BD*( 1) C 2 - H 3 0.00439 0.27754 129. BD*( 1) C 2 - H 4 0.00439 0.27754 130. BD*( 1) C 2 - H 5 0.00439 0.27754 131. BD*( 1) C 6 - H 7 0.00439 0.27754 132. BD*( 1) C 6 - H 8 0.00439 0.27754 133. BD*( 1) C 6 - H 9 0.00439 0.27755 134. BD*( 1) C 10 - H 11 0.00439 0.27754 135. BD*( 1) C 10 - H 12 0.00439 0.27754 136. BD*( 1) C 10 - H 13 0.00439 0.27754 137. BD*( 1) C 14 - H 15 0.00439 0.27753 138. BD*( 1) C 14 - H 16 0.00439 0.27755 139. BD*( 1) C 14 - H 17 0.00439 0.27754 ------------------------------- Total Lewis 49.72320 ( 99.4464%) Valence non-Lewis 0.22649 ( 0.4530%) Rydberg non-Lewis 0.05031 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-15-2\SP\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\10-F eb-2015\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\[P(CH3 )4]+ MO+NBO\\1,1\P,0,0.00002,-0.000012,0.000005\C,0,-0.846176,-1.05919 3,1.208899\H,0,-0.359406,-0.9739,2.184176\H,0,-1.891588,-0.753701,1.30 4663\H,0,-0.808295,-2.101783,0.881856\C,0,-0.072061,1.728323,0.55411\H ,0,0.417682,1.828639,1.526466\H,0,0.435635,2.372801,-0.168577\H,0,-1.1 13868,2.047192,0.645451\C,0,1.735152,-0.516573,-0.147879\H,0,1.787214, -1.556601,-0.481066\H,0,2.251762,0.116448,-0.874369\H,0,2.234324,-0.42 748,0.820766\C,0,-0.816936,-0.152544,-1.61514\H,0,-1.862538,0.15665,-1 .534477\H,0,-0.313312,0.482504,-2.348939\H,0,-0.777777,-1.190666,-1.95 5953\\Version=ES64L-G09RevD.01\State=1-A\HF=-500.8270196\RMSD=4.746e-0 9\Dipole=0.0000472,-0.0000418,-0.0000027\Quadrupole=0.0002076,0.000014 1,-0.0002216,-0.0000564,-0.0001057,0.0001412\PG=C01 [X(C4H12P1)]\\@ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 0 minutes 43.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Tue Feb 10 22:30:49 2015.