Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9500. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\vm3717\Desktop\3rdyearlab\P(CH3)4+_FREQUENCY.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop= (nbo,full) ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------- VM_FREQUENCY_P(CH3)4+ --------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P 0. 0. 0.00001 C 1.02725 1.44601 0.39145 H 1.39905 1.37237 1.41699 H 1.87821 1.49491 -0.29328 H 0.43665 2.36066 0.29151 C -1.4092 -0.06923 1.14401 H -2.01215 0.83772 1.04775 H -2.03281 -0.93754 0.91484 H -1.0499 -0.15046 2.17343 C -0.61069 0.13492 -1.70533 H 0.232 0.17704 -2.40065 H -1.23044 -0.73225 -1.94887 H -1.20947 1.04301 -1.81591 C 0.99264 -1.5117 0.16985 H 0.3812 -2.38731 -0.06434 H 1.84352 -1.47773 -0.51588 H 1.36411 -1.60036 1.19431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000004 -0.000003 0.000012 2 6 0 1.027245 1.446006 0.391450 3 1 0 1.399048 1.372366 1.416988 4 1 0 1.878213 1.494914 -0.293277 5 1 0 0.436654 2.360663 0.291509 6 6 0 -1.409195 -0.069228 1.144012 7 1 0 -2.012155 0.837720 1.047747 8 1 0 -2.032809 -0.937540 0.914841 9 1 0 -1.049900 -0.150463 2.173428 10 6 0 -0.610690 0.134918 -1.705325 11 1 0 0.232001 0.177040 -2.400647 12 1 0 -1.230442 -0.732249 -1.948870 13 1 0 -1.209465 1.043010 -1.815905 14 6 0 0.992636 -1.511699 0.169850 15 1 0 0.381198 -2.387305 -0.064342 16 1 0 1.843520 -1.477727 -0.515880 17 1 0 1.364108 -1.600360 1.194312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816422 0.000000 3 H 2.418376 1.093338 0.000000 4 H 2.418360 1.093339 1.780344 0.000000 5 H 2.418342 1.093336 1.780347 1.780334 0.000000 6 C 1.816417 2.966231 3.168428 3.913999 3.168326 7 H 2.418328 3.168389 3.472534 4.167159 2.981261 8 H 2.418309 3.913970 4.167188 4.761562 4.167125 9 H 2.418403 3.168389 2.981368 4.167223 3.472350 10 C 1.816404 2.966184 3.913970 3.168297 3.168314 11 H 2.418332 3.168358 4.167150 2.981244 3.472434 12 H 2.418331 3.913955 4.761578 4.167131 4.167087 13 H 2.418315 3.168232 4.167063 3.472228 2.981126 14 C 1.816422 2.966197 3.168336 3.168352 3.913963 15 H 2.418401 3.914000 4.167191 4.167144 4.761607 16 H 2.418339 3.168244 3.472256 2.981166 4.167060 17 H 2.418321 3.168345 2.981259 3.472455 4.167125 6 7 8 9 10 6 C 0.000000 7 H 1.093335 0.000000 8 H 1.093334 1.780348 0.000000 9 H 1.093339 1.780336 1.780349 0.000000 10 C 2.966143 3.168192 3.168258 3.913959 0.000000 11 H 3.913921 4.167032 4.167027 4.761585 1.093332 12 H 3.168196 3.472116 2.981070 4.167063 1.093337 13 H 3.168292 2.981100 3.472384 4.167087 1.093339 14 C 2.966228 3.913980 3.168278 3.168476 2.966190 15 H 3.168455 4.167213 2.981283 3.472624 3.168324 16 H 3.913983 4.761560 4.167096 4.167240 3.168367 17 H 3.168297 4.167117 3.472244 2.981326 3.913938 11 12 13 14 15 11 H 0.000000 12 H 1.780351 0.000000 13 H 1.780352 1.780355 0.000000 14 C 3.168258 3.168374 3.913951 0.000000 15 H 3.472239 2.981282 4.167162 1.093338 0.000000 16 H 2.981207 3.472526 4.167121 1.093336 1.780338 17 H 4.167079 4.167121 4.761522 1.093332 1.780338 16 17 16 H 0.000000 17 H 1.780346 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 0.000004 0.000003 -0.000012 2 6 0 1.030550 -1.443794 -0.390925 3 1 0 1.401604 -1.370026 -1.416725 4 1 0 1.882014 -1.490108 0.293366 5 1 0 0.442246 -2.359812 -0.289963 6 6 0 -1.409993 0.064925 -1.143281 7 1 0 -2.010687 -0.843417 -1.045994 8 1 0 -2.035595 0.931888 -0.914421 9 1 0 -1.051467 0.146254 -2.172957 10 6 0 -0.609415 -0.135112 1.705766 11 1 0 0.233761 -0.174652 2.400651 12 1 0 -1.231144 0.730726 1.948998 13 1 0 -1.205913 -1.044577 1.817366 14 6 0 0.988853 1.513985 -0.171547 15 1 0 0.375412 2.388275 0.062322 16 1 0 1.840197 1.482607 0.513736 17 1 0 1.359541 1.602774 -1.196282 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3089648 3.3089077 3.3088374 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 262.6750195266 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791934. 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) = -500.827010037 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10545497D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=48719979. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 3.88D+01 2.39D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.28D-15 1.85D-09 XBig12= 1.29D+00 3.22D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.06D-03 1.61D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.77D-06 5.40D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.27D-09 1.21D-05. 11 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.94D-12 3.59D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.48D-15 5.48D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 269 with 54 vectors. Isotropic polarizability for W= 0.000000 60.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -77.34285 -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 -0.57876 -0.53927 -0.53927 -0.53927 Alpha virt. eigenvalues -- -0.11005 -0.11004 -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 0.02556 Alpha virt. eigenvalues -- 0.02556 0.19723 0.19723 0.19723 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29675 0.43577 0.43578 0.43578 Alpha virt. eigenvalues -- 0.46737 0.46738 0.46738 0.47402 0.56966 Alpha virt. eigenvalues -- 0.56967 0.57689 0.57690 0.57691 0.68545 Alpha virt. eigenvalues -- 0.68545 0.68546 0.69735 0.69735 0.69736 Alpha virt. eigenvalues -- 0.71102 0.71618 0.71618 0.71619 0.74108 Alpha virt. eigenvalues -- 0.74108 0.81611 0.81612 0.81613 1.09566 Alpha virt. eigenvalues -- 1.09569 1.09571 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23841 1.30725 1.30725 1.50577 1.50580 Alpha virt. eigenvalues -- 1.50581 1.75109 1.85229 1.85229 1.85229 Alpha virt. eigenvalues -- 1.85327 1.87425 1.87426 1.87999 1.87999 Alpha virt. eigenvalues -- 1.88000 1.93264 1.93264 1.93264 1.96535 Alpha virt. eigenvalues -- 1.96535 1.96536 2.14680 2.14681 2.14681 Alpha virt. eigenvalues -- 2.19106 2.19107 2.19108 2.19407 2.19407 Alpha virt. eigenvalues -- 2.41955 2.47498 2.47499 2.47500 2.61128 Alpha virt. eigenvalues -- 2.61128 2.65358 2.65359 2.65359 2.67379 Alpha virt. eigenvalues -- 2.67379 2.67380 2.95815 3.00643 3.00644 Alpha virt. eigenvalues -- 3.00644 3.22450 3.22451 3.22451 3.24325 Alpha virt. eigenvalues -- 3.24325 3.25149 3.25149 3.25150 3.34972 Alpha virt. eigenvalues -- 4.26250 4.27341 4.27343 4.27343 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34285 -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 0.00000 0.00000 0.00002 -0.00033 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 0.00000 0.00001 0.00007 -0.00111 7 3PX 0.00000 -0.00042 0.00021 -0.00018 -0.00001 8 3PY 0.00000 -0.00022 -0.00045 -0.00002 0.00000 9 3PZ 0.00000 -0.00017 0.00007 0.00047 0.00003 10 4S 0.00415 0.00002 -0.00014 -0.00094 0.01583 11 4PX 0.00000 -0.00219 0.00112 -0.00096 -0.00004 12 4PY 0.00000 -0.00117 -0.00237 -0.00010 -0.00002 13 4PZ 0.00000 -0.00090 0.00034 0.00246 0.00015 14 5XX 0.00946 0.00001 0.00000 0.00000 -0.00022 15 5YY 0.00946 -0.00003 0.00001 -0.00001 -0.00022 16 5ZZ 0.00946 0.00002 0.00000 0.00005 -0.00022 17 5XY 0.00000 -0.00002 -0.00004 0.00000 0.00000 18 5XZ 0.00000 0.00003 -0.00002 -0.00002 0.00000 19 5YZ 0.00000 0.00000 0.00001 -0.00001 0.00000 20 2 C 1S 0.00000 -0.03899 0.79115 -0.35332 0.48336 21 2S 0.00007 -0.00197 0.03989 -0.01783 0.02465 22 2PX -0.00005 0.00005 -0.00019 0.00009 -0.00010 23 2PY 0.00007 0.00001 0.00029 -0.00010 0.00014 24 2PZ 0.00002 0.00001 0.00006 -0.00008 0.00004 25 3S 0.00069 0.00061 -0.01236 0.00564 -0.00943 26 3PX 0.00004 -0.00019 0.00050 -0.00032 0.00131 27 3PY -0.00006 -0.00006 -0.00076 0.00034 -0.00184 28 3PZ -0.00002 -0.00006 -0.00013 0.00029 -0.00049 29 4XX -0.00004 0.00031 -0.00719 0.00320 -0.00440 30 4YY -0.00011 0.00039 -0.00725 0.00327 -0.00449 31 4ZZ 0.00001 0.00036 -0.00712 0.00316 -0.00431 32 4XY 0.00011 0.00001 0.00013 -0.00007 0.00016 33 4XZ 0.00003 0.00000 0.00005 0.00001 0.00005 34 4YZ -0.00004 0.00002 -0.00006 -0.00001 -0.00006 35 3 H 1S -0.00007 0.00001 -0.00012 0.00001 0.00000 36 2S -0.00033 -0.00010 0.00194 -0.00016 0.00048 37 3PX 0.00002 0.00003 0.00002 -0.00006 0.00004 38 3PY -0.00001 0.00001 0.00007 0.00003 0.00002 39 3PZ -0.00003 0.00002 -0.00015 0.00011 -0.00013 40 4 H 1S -0.00007 -0.00002 -0.00010 0.00006 0.00000 41 2S -0.00033 0.00045 0.00162 -0.00101 0.00043 42 3PX 0.00003 -0.00005 0.00013 -0.00001 0.00011 43 3PY -0.00002 0.00006 0.00003 -0.00002 0.00000 44 3PZ 0.00001 -0.00002 0.00012 -0.00007 0.00009 45 5 H 1S -0.00007 0.00003 -0.00010 0.00006 0.00000 46 2S -0.00033 -0.00061 0.00157 -0.00101 0.00043 47 3PX -0.00001 0.00003 -0.00012 0.00006 -0.00008 48 3PY -0.00004 -0.00006 -0.00013 0.00002 -0.00011 49 3PZ 0.00000 0.00001 0.00001 -0.00004 0.00001 50 6 C 1S 0.00000 0.72501 -0.38542 -0.29263 0.47549 51 2S 0.00007 0.03656 -0.01944 -0.01477 0.02425 52 2PX 0.00007 0.00026 -0.00014 -0.00007 0.00014 53 2PY 0.00000 0.00001 0.00005 0.00001 -0.00001 54 2PZ 0.00006 0.00019 -0.00010 -0.00012 0.00011 55 3S 0.00069 -0.01134 0.00604 0.00469 -0.00931 56 3PX -0.00006 -0.00070 0.00038 0.00022 -0.00179 57 3PY 0.00000 -0.00007 -0.00020 -0.00002 0.00008 58 3PZ -0.00004 -0.00050 0.00026 0.00043 -0.00144 59 4XX -0.00010 -0.00663 0.00353 0.00273 -0.00441 60 4YY 0.00002 -0.00651 0.00346 0.00263 -0.00423 61 4ZZ -0.00006 -0.00661 0.00352 0.00262 -0.00435 62 4XY 0.00001 0.00003 0.00003 0.00000 0.00001 63 4XZ -0.00012 -0.00013 0.00007 0.00005 -0.00017 64 4YZ 0.00001 0.00002 0.00003 0.00000 0.00001 65 7 H 1S -0.00007 -0.00008 0.00007 0.00005 0.00001 66 2S -0.00033 0.00123 -0.00127 -0.00087 0.00041 67 3PX -0.00003 -0.00010 -0.00003 0.00001 -0.00007 68 3PY -0.00002 -0.00015 0.00007 0.00004 -0.00012 69 3PZ -0.00001 0.00002 -0.00004 -0.00005 0.00002 70 8 H 1S -0.00007 -0.00011 0.00003 0.00005 0.00001 71 2S -0.00033 0.00171 -0.00032 -0.00091 0.00041 72 3PX -0.00003 -0.00004 0.00010 0.00001 -0.00007 73 3PY 0.00002 0.00014 -0.00008 -0.00003 0.00011 74 3PZ -0.00001 0.00006 -0.00001 -0.00006 0.00003 75 9 H 1S -0.00007 -0.00011 0.00005 0.00000 0.00000 76 2S -0.00033 0.00174 -0.00089 -0.00001 0.00046 77 3PX 0.00000 0.00010 -0.00005 0.00001 0.00006 78 3PY 0.00000 0.00003 0.00003 -0.00001 0.00001 79 3PZ -0.00004 -0.00011 0.00007 0.00012 -0.00012 80 10 C 1S 0.00000 -0.00594 0.03519 0.82782 0.54713 81 2S 0.00007 -0.00030 0.00177 0.04173 0.02786 82 2PX 0.00003 0.00004 -0.00002 0.00012 0.00007 83 2PY 0.00001 0.00002 0.00005 0.00003 0.00002 84 2PZ -0.00008 0.00002 -0.00002 -0.00034 -0.00019 85 3S 0.00069 0.00009 -0.00053 -0.01283 -0.01043 86 3PX -0.00002 -0.00017 0.00008 -0.00030 -0.00080 87 3PY -0.00001 -0.00009 -0.00018 -0.00006 -0.00018 88 3PZ 0.00007 -0.00007 0.00004 0.00081 0.00224 89 4XX 0.00000 0.00008 -0.00033 -0.00746 -0.00491 90 4YY 0.00002 0.00006 -0.00031 -0.00744 -0.00487 91 4ZZ -0.00016 0.00003 -0.00032 -0.00765 -0.00516 92 4XY -0.00001 0.00001 0.00002 -0.00001 -0.00001 93 4XZ 0.00007 -0.00004 0.00002 0.00009 0.00012 94 4YZ 0.00002 -0.00002 -0.00004 0.00002 0.00003 95 11 H 1S -0.00007 -0.00003 0.00001 -0.00012 0.00000 96 2S -0.00033 0.00053 -0.00020 0.00184 0.00058 97 3PX 0.00002 0.00000 0.00001 0.00016 0.00012 98 3PY 0.00000 0.00002 0.00003 0.00000 0.00000 99 3PZ 0.00003 -0.00007 0.00004 0.00007 0.00009 100 12 H 1S -0.00007 0.00000 -0.00004 -0.00011 0.00000 101 2S -0.00033 -0.00005 0.00069 0.00179 0.00059 102 3PX -0.00002 0.00003 0.00004 -0.00009 -0.00008 103 3PY 0.00002 0.00002 -0.00001 0.00016 0.00012 104 3PZ 0.00002 0.00001 -0.00007 0.00000 0.00002 105 13 H 1S -0.00007 0.00003 0.00001 -0.00012 0.00000 106 2S -0.00033 -0.00053 -0.00025 0.00183 0.00058 107 3PX -0.00002 -0.00002 -0.00005 -0.00009 -0.00008 108 3PY -0.00003 -0.00003 -0.00001 -0.00016 -0.00013 109 3PZ 0.00002 0.00006 0.00003 -0.00003 0.00000 110 14 C 1S 0.00000 -0.67726 -0.45844 -0.30019 0.47639 111 2S 0.00007 -0.03415 -0.02312 -0.01515 0.02430 112 2PX -0.00005 0.00018 0.00007 0.00008 -0.00009 113 2PY -0.00007 0.00024 0.00019 0.00010 -0.00015 114 2PZ 0.00001 -0.00001 -0.00002 -0.00006 0.00001 115 3S 0.00069 0.01059 0.00719 0.00481 -0.00932 116 3PX 0.00004 -0.00051 -0.00015 -0.00029 0.00125 117 3PY 0.00006 -0.00062 -0.00055 -0.00033 0.00192 118 3PZ -0.00001 -0.00001 0.00007 0.00023 -0.00021 119 4XX -0.00004 0.00612 0.00419 0.00271 -0.00433 120 4YY -0.00012 0.00624 0.00418 0.00278 -0.00445 121 4ZZ 0.00002 0.00609 0.00412 0.00268 -0.00424 122 4XY -0.00011 0.00010 0.00009 0.00005 -0.00016 123 4XZ 0.00001 -0.00002 -0.00001 0.00002 0.00002 124 4YZ 0.00002 -0.00004 -0.00001 0.00003 0.00003 125 15 H 1S -0.00007 0.00010 0.00004 0.00005 0.00001 126 2S -0.00033 -0.00166 -0.00050 -0.00092 0.00042 127 3PX -0.00001 0.00012 0.00005 0.00005 -0.00008 128 3PY 0.00004 -0.00007 -0.00012 0.00000 0.00010 129 3PZ 0.00000 -0.00002 -0.00003 -0.00004 0.00003 130 16 H 1S -0.00007 0.00007 0.00008 0.00005 0.00001 131 2S -0.00033 -0.00108 -0.00139 -0.00088 0.00041 132 3PX 0.00003 -0.00014 -0.00004 -0.00001 0.00011 133 3PY 0.00001 0.00000 0.00007 0.00003 -0.00001 134 3PZ 0.00002 -0.00011 -0.00005 -0.00006 0.00009 135 17 H 1S -0.00007 0.00010 0.00007 0.00001 0.00000 136 2S -0.00033 -0.00164 -0.00107 -0.00003 0.00046 137 3PX 0.00002 0.00000 -0.00004 -0.00006 0.00004 138 3PY 0.00002 0.00003 0.00004 -0.00005 0.00000 139 3PZ -0.00003 0.00014 0.00009 0.00010 -0.00013 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 0.78649 -0.60074 0.06101 0.00000 4 2PY 0.00000 0.51107 0.71562 0.45814 0.00000 5 2PZ 0.00000 -0.32160 -0.33195 0.87725 0.00000 6 3S 0.07955 0.00000 0.00000 0.00000 0.44462 7 3PX 0.00000 0.02442 -0.01865 0.00189 0.00000 8 3PY 0.00000 0.01587 0.02222 0.01422 0.00000 9 3PZ 0.00000 -0.00998 -0.01031 0.02724 0.00001 10 4S -0.02337 0.00000 0.00000 0.00000 0.04179 11 4PX 0.00000 -0.00833 0.00637 -0.00065 0.00000 12 4PY 0.00000 -0.00542 -0.00758 -0.00485 0.00000 13 4PZ 0.00000 0.00341 0.00352 -0.00930 0.00000 14 5XX -0.01862 -0.00001 0.00031 -0.00046 -0.00136 15 5YY -0.01862 0.00094 -0.00044 -0.00013 -0.00136 16 5ZZ -0.01862 -0.00093 0.00013 0.00059 -0.00136 17 5XY 0.00000 0.00056 0.00078 0.00067 0.00000 18 5XZ 0.00000 -0.00009 0.00077 -0.00077 0.00000 19 5YZ 0.00000 0.00000 -0.00027 -0.00025 0.00000 20 2 C 1S -0.00007 -0.00001 0.00010 0.00006 -0.07889 21 2S 0.00007 0.00013 -0.00102 -0.00063 0.14681 22 2PX 0.00030 -0.00012 -0.00038 -0.00033 -0.02656 23 2PY -0.00042 -0.00021 0.00056 0.00034 0.03720 24 2PZ -0.00011 0.00005 0.00027 -0.00008 0.01007 25 3S -0.00138 -0.00056 0.00429 0.00265 0.13657 26 3PX -0.00074 -0.00016 -0.00039 -0.00037 -0.01228 27 3PY 0.00103 -0.00026 0.00058 0.00035 0.01721 28 3PZ 0.00028 0.00007 0.00031 -0.00013 0.00466 29 4XX -0.00011 0.00029 0.00022 0.00026 -0.00161 30 4YY -0.00006 -0.00033 0.00039 0.00025 0.00132 31 4ZZ -0.00016 -0.00005 0.00014 -0.00004 -0.00421 32 4XY -0.00009 0.00000 -0.00024 -0.00028 -0.00492 33 4XZ -0.00002 -0.00014 -0.00014 0.00002 -0.00133 34 4YZ 0.00003 0.00003 0.00029 -0.00021 0.00187 35 3 H 1S 0.00016 0.00000 -0.00035 -0.00015 0.04308 36 2S 0.00179 0.00123 -0.00120 -0.00224 0.00897 37 3PX -0.00013 -0.00003 0.00010 0.00022 -0.00222 38 3PY 0.00011 0.00016 -0.00011 -0.00019 0.00065 39 3PZ 0.00016 0.00006 -0.00014 -0.00010 0.00450 40 4 H 1S 0.00016 0.00001 -0.00028 -0.00026 0.04308 41 2S 0.00179 0.00086 -0.00269 0.00008 0.00897 42 3PX -0.00019 -0.00002 0.00028 0.00003 -0.00420 43 3PY 0.00012 0.00014 -0.00025 0.00001 0.00114 44 3PZ -0.00005 -0.00003 -0.00002 0.00007 -0.00258 45 5 H 1S 0.00016 0.00012 -0.00032 -0.00018 0.04308 46 2S 0.00179 -0.00132 -0.00200 -0.00149 0.00897 47 3PX -0.00001 0.00012 0.00006 0.00009 0.00176 48 3PY 0.00023 -0.00012 -0.00028 -0.00020 0.00474 49 3PZ 0.00002 -0.00005 -0.00009 0.00004 -0.00016 50 6 C 1S -0.00007 0.00005 -0.00008 0.00007 -0.07889 51 2S 0.00007 -0.00048 0.00086 -0.00071 0.14682 52 2PX -0.00041 0.00014 -0.00045 0.00048 0.03633 53 2PY 0.00002 -0.00013 -0.00014 -0.00013 -0.00167 54 2PZ -0.00033 0.00034 -0.00040 0.00019 0.02946 55 3S -0.00138 0.00199 -0.00358 0.00298 0.13657 56 3PX 0.00101 0.00013 -0.00047 0.00052 0.01681 57 3PY -0.00005 -0.00017 -0.00018 -0.00016 -0.00078 58 3PZ 0.00082 0.00039 -0.00043 0.00018 0.01363 59 4XX -0.00007 -0.00009 -0.00030 0.00050 0.00105 60 4YY -0.00016 0.00012 -0.00003 0.00000 -0.00464 61 4ZZ -0.00010 0.00032 -0.00028 0.00002 -0.00090 62 4XY -0.00001 -0.00013 -0.00014 -0.00012 -0.00030 63 4XZ 0.00009 0.00024 -0.00029 0.00014 0.00533 64 4YZ 0.00000 -0.00017 -0.00021 -0.00017 -0.00025 65 7 H 1S 0.00016 -0.00009 0.00031 -0.00021 0.04308 66 2S 0.00179 -0.00221 0.00073 -0.00160 0.00897 67 3PX 0.00019 -0.00022 0.00009 -0.00023 0.00342 68 3PY 0.00011 -0.00004 0.00010 -0.00002 0.00372 69 3PZ 0.00008 -0.00020 0.00006 -0.00006 0.00035 70 8 H 1S 0.00016 -0.00015 0.00022 -0.00028 0.04308 71 2S 0.00179 -0.00088 0.00268 -0.00014 0.00897 72 3PX 0.00019 -0.00006 0.00032 -0.00006 0.00352 73 3PY -0.00011 0.00009 -0.00006 0.00006 -0.00363 74 3PZ 0.00006 -0.00011 0.00018 0.00004 -0.00019 75 9 H 1S 0.00016 -0.00021 0.00027 -0.00017 0.04308 76 2S 0.00179 0.00034 0.00152 -0.00235 0.00897 77 3PX 0.00007 0.00007 0.00011 -0.00021 -0.00056 78 3PY -0.00002 0.00005 0.00005 0.00006 -0.00038 79 3PZ 0.00022 -0.00002 0.00020 -0.00024 0.00502 80 10 C 1S -0.00007 0.00007 0.00002 -0.00009 -0.07890 81 2S 0.00007 -0.00074 -0.00020 0.00094 0.14683 82 2PX -0.00018 0.00004 0.00020 -0.00029 0.01570 83 2PY -0.00004 -0.00007 -0.00015 -0.00017 0.00348 84 2PZ 0.00049 -0.00054 -0.00009 0.00058 -0.04396 85 3S -0.00138 0.00309 0.00084 -0.00393 0.13658 86 3PX 0.00044 0.00001 0.00024 -0.00033 0.00726 87 3PY 0.00010 -0.00010 -0.00020 -0.00020 0.00161 88 3PZ -0.00122 -0.00058 -0.00008 0.00060 -0.02033 89 4XX -0.00015 -0.00009 0.00022 -0.00021 -0.00359 90 4YY -0.00016 0.00008 -0.00009 -0.00005 -0.00460 91 4ZZ -0.00002 0.00055 0.00001 -0.00042 0.00369 92 4XY 0.00000 -0.00002 0.00000 -0.00004 0.00027 93 4XZ -0.00006 0.00001 -0.00022 0.00027 -0.00344 94 4YZ -0.00001 0.00015 0.00026 0.00024 -0.00076 95 11 H 1S 0.00016 -0.00028 -0.00001 0.00027 0.04308 96 2S 0.00179 -0.00040 -0.00149 0.00236 0.00897 97 3PX -0.00005 0.00006 -0.00006 0.00002 -0.00309 98 3PY 0.00002 0.00004 0.00005 0.00007 0.00025 99 3PZ -0.00022 0.00009 0.00019 -0.00033 -0.00400 100 12 H 1S 0.00016 -0.00024 -0.00013 0.00027 0.04308 101 2S 0.00179 -0.00126 0.00115 0.00225 0.00897 102 3PX 0.00012 -0.00004 0.00001 0.00019 0.00298 103 3PY -0.00010 0.00009 0.00003 -0.00003 -0.00350 104 3PZ -0.00017 0.00018 -0.00015 -0.00026 -0.00213 105 13 H 1S 0.00016 -0.00017 -0.00004 0.00034 0.04308 106 2S 0.00179 -0.00258 -0.00081 0.00079 0.00897 107 3PX 0.00012 -0.00012 -0.00012 0.00009 0.00287 108 3PY 0.00012 -0.00009 0.00002 0.00009 0.00386 109 3PZ -0.00015 0.00032 0.00008 -0.00008 -0.00159 110 14 C 1S -0.00007 -0.00010 -0.00003 -0.00004 -0.07889 111 2S 0.00007 0.00108 0.00037 0.00041 0.14681 112 2PX 0.00029 0.00034 0.00032 0.00018 -0.02548 113 2PY 0.00044 0.00068 0.00011 0.00019 -0.03901 114 2PZ -0.00005 -0.00002 0.00005 -0.00024 0.00442 115 3S -0.00138 -0.00452 -0.00154 -0.00170 0.13657 116 3PX -0.00071 0.00034 0.00037 0.00020 -0.01179 117 3PY -0.00108 0.00073 0.00009 0.00019 -0.01805 118 3PZ 0.00012 0.00000 0.00007 -0.00030 0.00204 119 4XX -0.00012 -0.00010 -0.00037 -0.00019 -0.00185 120 4YY -0.00005 -0.00059 0.00007 -0.00010 0.00192 121 4ZZ -0.00016 -0.00009 0.00003 -0.00001 -0.00456 122 4XY 0.00009 -0.00029 -0.00023 -0.00008 0.00495 123 4XZ -0.00001 -0.00004 0.00005 0.00016 -0.00056 124 4YZ -0.00001 -0.00001 -0.00014 0.00033 -0.00086 125 15 H 1S 0.00016 0.00037 0.00005 0.00009 0.04308 126 2S 0.00179 0.00138 0.00197 0.00148 0.00897 127 3PX 0.00000 -0.00002 -0.00014 -0.00006 0.00189 128 3PY -0.00023 -0.00022 -0.00023 -0.00019 -0.00462 129 3PZ -0.00001 -0.00002 -0.00003 0.00008 -0.00086 130 16 H 1S 0.00016 0.00033 0.00018 0.00009 0.04308 131 2S 0.00179 0.00223 -0.00067 0.00159 0.00897 132 3PX -0.00018 -0.00021 -0.00001 -0.00018 -0.00418 133 3PY -0.00012 -0.00024 0.00010 -0.00013 -0.00087 134 3PZ -0.00007 -0.00007 -0.00002 0.00005 -0.00272 135 17 H 1S 0.00016 0.00031 0.00011 0.00020 0.04308 136 2S 0.00179 0.00260 0.00081 -0.00073 0.00897 137 3PX -0.00012 -0.00019 -0.00014 0.00004 -0.00219 138 3PY -0.00013 -0.00029 -0.00004 0.00009 -0.00137 139 3PZ 0.00014 0.00014 0.00002 0.00005 0.00436 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 -0.07255 -0.01799 -0.00556 0.00000 -0.10289 4 2PY -0.01414 0.03745 0.06337 0.00000 -0.03458 5 2PZ 0.01243 -0.06238 0.03965 0.00000 -0.00575 6 3S 0.00001 -0.00001 0.00001 0.50111 0.00000 7 3PX 0.16221 0.04023 0.01242 0.00000 0.25755 8 3PY 0.03162 -0.08374 -0.14167 0.00000 0.08655 9 3PZ -0.02780 0.13947 -0.08864 0.00000 0.01441 10 4S 0.00000 0.00000 0.00000 0.20398 0.00000 11 4PX -0.00377 -0.00093 -0.00029 0.00000 0.13877 12 4PY -0.00073 0.00195 0.00329 0.00000 0.04663 13 4PZ 0.00064 -0.00324 0.00206 0.00000 0.00776 14 5XX -0.00389 -0.01447 0.00747 -0.00694 0.00162 15 5YY 0.03136 -0.00109 0.00389 -0.00694 -0.00670 16 5ZZ -0.02747 0.01556 -0.01137 -0.00694 0.00508 17 5XY 0.00607 -0.01370 -0.03205 0.00000 -0.00265 18 5XZ -0.01176 -0.02930 0.00931 0.00000 0.00384 19 5YZ 0.00326 0.00259 0.01035 0.00000 -0.00025 20 2 C 1S -0.07569 -0.06165 -0.14408 0.05483 0.00598 21 2S 0.14596 0.11889 0.27785 -0.10911 -0.00984 22 2PX 0.01214 0.00132 -0.00451 -0.08558 0.15754 23 2PY 0.00712 -0.00441 -0.00526 0.11990 0.15871 24 2PZ -0.00146 0.01392 -0.00611 0.03246 0.03531 25 3S 0.14188 0.11557 0.27010 -0.12175 -0.02904 26 3PX -0.00089 -0.00254 -0.00754 -0.02221 0.06505 27 3PY 0.00635 0.00301 0.00811 0.03112 0.05585 28 3PZ 0.00100 0.00402 0.00121 0.00842 0.01215 29 4XX -0.00364 -0.00249 -0.00500 0.00303 -0.00225 30 4YY -0.00180 -0.00261 -0.00559 0.00788 -0.00122 31 4ZZ -0.00316 -0.00191 -0.00579 -0.00128 0.00552 32 4XY 0.00023 -0.00003 -0.00065 -0.00815 -0.00523 33 4XZ 0.00009 -0.00077 0.00014 -0.00221 0.00469 34 4YZ 0.00012 0.00075 -0.00018 0.00309 0.00243 35 3 H 1S 0.05484 0.03671 0.10102 -0.07239 0.01511 36 2S 0.01718 0.00613 0.02938 -0.04160 0.00916 37 3PX -0.00162 -0.00091 -0.00383 0.00045 0.00231 38 3PY 0.00031 -0.00059 -0.00033 0.00245 0.00348 39 3PZ 0.00504 0.00353 0.00898 -0.00477 0.00128 40 4 H 1S 0.05585 0.04694 0.09611 -0.07239 0.08078 41 2S 0.01818 0.01623 0.02453 -0.04160 0.05363 42 3PX -0.00411 -0.00390 -0.00733 0.00295 -0.00138 43 3PY 0.00096 0.00049 0.00038 0.00183 0.00453 44 3PZ -0.00335 -0.00224 -0.00581 0.00412 -0.00158 45 5 H 1S 0.04650 0.04440 0.10211 -0.07239 -0.13556 46 2S 0.00895 0.01373 0.03045 -0.04160 -0.09284 47 3PX 0.00283 0.00215 0.00468 -0.00454 -0.00043 48 3PY 0.00362 0.00373 0.00862 -0.00269 -0.00508 49 3PZ -0.00048 0.00022 -0.00098 0.00109 0.00102 50 6 C 1S 0.11141 0.12671 -0.04267 0.05483 -0.01659 51 2S -0.21485 -0.24435 0.08229 -0.10911 0.02731 52 2PX 0.00912 -0.00307 0.00346 0.11709 -0.01266 53 2PY 0.00322 -0.00749 -0.01331 -0.00539 0.08405 54 2PZ -0.00746 0.00746 -0.00640 0.09494 -0.17519 55 3S -0.20886 -0.23753 0.08000 -0.12175 0.08056 56 3PX -0.00503 -0.00857 0.00340 0.03039 0.01038 57 3PY 0.00101 -0.00122 -0.00294 -0.00140 0.03186 58 3PZ -0.00723 -0.00484 0.00081 0.02464 -0.05549 59 4XX 0.00478 0.00415 -0.00116 0.00743 -0.00218 60 4YY 0.00454 0.00493 -0.00157 -0.00198 -0.00406 61 4ZZ 0.00335 0.00532 -0.00212 0.00420 0.00055 62 4XY 0.00021 -0.00047 -0.00095 -0.00050 -0.00120 63 4XZ -0.00040 -0.00032 0.00000 0.00883 -0.00714 64 4YZ 0.00019 -0.00030 -0.00047 -0.00041 0.00169 65 7 H 1S -0.08053 -0.08348 0.03326 -0.07239 -0.03720 66 2S -0.02509 -0.02054 0.01200 -0.04160 -0.02224 67 3PX -0.00449 -0.00450 0.00232 -0.00110 -0.00239 68 3PY -0.00634 -0.00674 0.00223 -0.00481 0.00068 69 3PZ -0.00004 0.00089 -0.00025 0.00215 -0.00438 70 8 H 1S -0.07868 -0.08850 0.02319 -0.07238 0.03378 71 2S -0.02327 -0.02550 0.00206 -0.04160 0.02582 72 3PX -0.00440 -0.00539 0.00097 -0.00123 0.00075 73 3PY 0.00614 0.00644 -0.00204 0.00441 -0.00069 74 3PZ 0.00094 0.00171 -0.00088 0.00283 -0.00436 75 9 H 1S -0.07219 -0.09117 0.03217 -0.07239 0.11348 76 2S -0.01687 -0.02814 0.01093 -0.04160 0.07978 77 3PX 0.00252 0.00218 -0.00061 0.00389 -0.00230 78 3PY 0.00062 0.00039 -0.00076 0.00033 0.00099 79 3PZ -0.00658 -0.00851 0.00298 -0.00371 0.00396 80 10 C 1S 0.08607 -0.12848 0.07984 0.05483 -0.00639 81 2S -0.16598 0.24776 -0.15396 -0.10911 0.01052 82 2PX 0.01312 0.00674 -0.00070 0.05061 0.17998 83 2PY 0.00250 -0.00714 -0.01362 0.01122 0.06489 84 2PZ 0.00302 0.00463 -0.00306 -0.14165 0.11994 85 3S -0.16134 0.24085 -0.14967 -0.12176 0.03104 86 3PX 0.00045 0.00490 -0.00231 0.01313 0.07228 87 3PY 0.00001 -0.00074 -0.00336 0.00291 0.02570 88 3PZ 0.00715 -0.00874 0.00539 -0.03676 0.03935 89 4XX 0.00376 -0.00476 0.00308 -0.00024 0.00629 90 4YY 0.00359 -0.00504 0.00300 -0.00192 -0.00672 91 4ZZ 0.00243 -0.00481 0.00299 0.01180 -0.00176 92 4XY 0.00016 -0.00021 -0.00057 0.00045 -0.00267 93 4XZ -0.00069 -0.00077 0.00019 -0.00569 0.00351 94 4YZ -0.00008 0.00044 0.00095 -0.00126 -0.00132 95 11 H 1S -0.05397 0.09231 -0.05592 -0.07239 0.13473 96 2S -0.01125 0.02839 -0.01622 -0.04160 0.09235 97 3PX 0.00433 -0.00637 0.00398 0.00526 -0.00226 98 3PY -0.00007 0.00010 -0.00075 -0.00001 0.00160 99 3PZ 0.00311 -0.00622 0.00362 0.00116 -0.00437 100 12 H 1S -0.06147 0.08475 -0.05998 -0.07239 -0.01068 101 2S -0.01866 0.02094 -0.02023 -0.04160 -0.00609 102 3PX -0.00303 0.00480 -0.00362 -0.00236 0.00295 103 3PY 0.00476 -0.00652 0.00410 0.00469 0.00132 104 3PZ 0.00189 -0.00172 0.00185 -0.00118 0.00292 105 13 H 1S -0.06332 0.08977 -0.04992 -0.07238 -0.08165 106 2S -0.02048 0.02589 -0.01030 -0.04160 -0.05414 107 3PX -0.00308 0.00513 -0.00245 -0.00223 0.00039 108 3PY -0.00510 0.00690 -0.00428 -0.00453 -0.00245 109 3PZ 0.00135 -0.00123 0.00022 -0.00187 0.00437 110 14 C 1S -0.12180 0.06343 0.10691 0.05483 0.01700 111 2S 0.23489 -0.12231 -0.20618 -0.10911 -0.02798 112 2PX 0.01052 0.00614 0.00519 -0.08211 0.05235 113 2PY -0.00410 -0.00414 -0.00702 -0.12572 -0.18089 114 2PZ -0.00179 0.01259 -0.00896 0.01424 0.04104 115 3S 0.22833 -0.11890 -0.20042 -0.12175 -0.08255 116 3PX -0.00311 0.00408 0.00579 -0.02131 0.03126 117 3PY -0.00905 0.00338 0.00569 -0.03263 -0.05327 118 3PZ 0.00055 0.00218 -0.00271 0.00369 0.01400 119 4XX -0.00523 0.00187 0.00372 0.00263 0.00014 120 4YY -0.00367 0.00263 0.00448 0.00887 0.00373 121 4ZZ -0.00494 0.00271 0.00395 -0.00186 0.00197 122 4XY -0.00008 -0.00046 -0.00055 0.00820 0.00583 123 4XZ 0.00001 -0.00062 0.00046 -0.00093 0.00368 124 4YZ 0.00004 -0.00068 0.00058 -0.00142 -0.00310 125 15 H 1S 0.07966 -0.04553 -0.07836 -0.07239 -0.11261 126 2S 0.01917 -0.01398 -0.02516 -0.04160 -0.07927 127 3PX 0.00450 -0.00203 -0.00367 -0.00461 -0.00293 128 3PY -0.00614 0.00368 0.00648 0.00237 0.00284 129 3PZ -0.00164 0.00139 0.00122 0.00146 0.00228 130 16 H 1S 0.08716 -0.03798 -0.07430 -0.07238 0.03277 131 2S 0.02657 -0.00653 -0.02114 -0.04160 0.01916 132 3PX -0.00653 0.00273 0.00596 0.00300 -0.00076 133 3PY -0.00050 -0.00046 -0.00011 -0.00234 -0.00493 134 3PZ -0.00528 0.00262 0.00405 0.00381 0.00041 135 17 H 1S 0.08615 -0.04821 -0.06939 -0.07238 -0.03294 136 2S 0.02557 -0.01663 -0.01629 -0.04160 -0.02532 137 3PX -0.00274 0.00218 0.00239 0.00051 0.00144 138 3PY -0.00135 0.00073 0.00028 -0.00171 -0.00385 139 3PZ 0.00775 -0.00404 -0.00636 -0.00508 -0.00182 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 -0.00001 0.00000 0.00000 3 2PX 0.03420 0.00768 0.00001 0.00000 0.00000 4 2PY -0.10293 -0.00483 0.00000 0.00000 0.00000 5 2PZ 0.00702 -0.10831 0.00000 0.00000 0.00000 6 3S 0.00001 0.00000 0.00001 0.00001 0.00000 7 3PX -0.08561 -0.01923 -0.00002 -0.00001 0.00001 8 3PY 0.25766 0.01209 0.00001 -0.00001 0.00001 9 3PZ -0.01757 0.27113 -0.00001 -0.00001 0.00001 10 4S 0.00000 0.00001 0.00001 0.00000 0.00000 11 4PX -0.04612 -0.01036 -0.00002 0.00000 0.00000 12 4PY 0.13883 0.00652 0.00001 -0.00001 0.00000 13 4PZ -0.00946 0.14608 -0.00001 0.00000 0.00000 14 5XX -0.00074 0.00338 -0.04627 -0.00129 0.00000 15 5YY 0.00138 0.00232 0.02602 -0.00552 0.00000 16 5ZZ -0.00063 -0.00570 0.02025 0.00681 0.00000 17 5XY -0.00751 -0.00139 -0.00319 0.01398 0.00000 18 5XZ -0.00266 0.00590 0.02323 0.00081 0.00000 19 5YZ 0.00231 0.00105 -0.00021 0.04953 0.00000 20 2 C 1S -0.02011 -0.00635 0.00000 0.00000 0.00000 21 2S 0.03310 0.01046 0.00000 0.00000 0.00000 22 2PX 0.13217 0.04839 -0.17474 -0.06467 0.04479 23 2PY -0.06833 -0.08040 -0.13673 0.01245 -0.02795 24 2PZ -0.09258 0.20543 0.04433 -0.21646 0.22130 25 3S 0.09766 0.03086 0.00001 0.00000 0.00000 26 3PX 0.03767 0.01447 -0.10160 -0.03760 0.02209 27 3PY -0.00751 -0.02516 -0.07950 0.00724 -0.01379 28 3PZ -0.03074 0.08121 0.02578 -0.12586 0.10912 29 4XX -0.00429 0.00322 0.00215 -0.00368 0.00506 30 4YY -0.00596 -0.00165 0.00463 0.00047 0.00038 31 4ZZ 0.00335 -0.00375 -0.00678 0.00321 -0.00544 32 4XY 0.00328 0.00340 0.00481 -0.00023 0.00051 33 4XZ 0.00123 0.00559 -0.00257 -0.00716 0.00917 34 4YZ -0.00289 0.00433 -0.00031 -0.00323 0.00245 35 3 H 1S 0.09126 -0.10733 -0.06838 0.11299 -0.12652 36 2S 0.06536 -0.07154 -0.04221 0.06975 -0.09178 37 3PX 0.00042 0.00409 -0.00157 -0.00363 0.00337 38 3PY -0.00186 -0.00289 -0.00249 0.00035 -0.00036 39 3PZ 0.00416 -0.00201 -0.00282 0.00214 -0.00249 40 4 H 1S 0.04264 0.10831 -0.06367 -0.11572 0.11367 41 2S 0.03245 0.07446 -0.03930 -0.07143 0.08245 42 3PX 0.00022 -0.00482 -0.00014 0.00420 -0.00415 43 3PY -0.00190 -0.00025 -0.00287 -0.00061 0.00007 44 3PZ -0.00415 0.00000 0.00288 0.00000 0.00022 45 5 H 1S -0.00049 0.04119 0.13205 0.00272 0.01286 46 2S 0.00324 0.02901 0.08151 0.00168 0.00933 47 3PX 0.00401 0.00226 0.00035 -0.00107 0.00102 48 3PY -0.00165 0.00087 0.00429 0.00036 0.00014 49 3PZ -0.00217 0.00356 0.00029 -0.00382 0.00346 50 6 C 1S 0.00699 -0.01251 0.00000 0.00000 0.00000 51 2S -0.01150 0.02059 0.00000 0.00000 0.00000 52 2PX 0.02472 -0.19061 0.14251 0.00613 -0.00445 53 2PY 0.21408 0.01829 0.01965 -0.22528 -0.22146 54 2PZ 0.06405 0.08863 -0.17463 -0.02034 -0.00710 55 3S -0.03393 0.06075 -0.00001 0.00000 0.00000 56 3PX 0.00314 -0.06233 0.08286 0.00356 -0.00219 57 3PY 0.08323 0.00656 0.01142 -0.13099 -0.10921 58 3PZ 0.01960 0.04368 -0.10155 -0.01183 -0.00350 59 4XX 0.00156 -0.00555 0.00089 -0.00016 -0.00021 60 4YY -0.00061 0.00670 -0.00728 0.00067 0.00131 61 4ZZ 0.00146 -0.00545 0.00640 -0.00051 -0.00110 62 4XY -0.00549 -0.00089 0.00025 0.00720 0.00980 63 4XZ 0.00176 0.00015 -0.00365 0.00053 0.00101 64 4YZ 0.00655 0.00189 -0.00112 -0.00503 -0.00467 65 7 H 1S -0.11859 0.06803 -0.06840 0.11299 0.12098 66 2S -0.08153 0.04828 -0.04223 0.06975 0.08776 67 3PX -0.00445 -0.00097 0.00013 0.00404 0.00381 68 3PY -0.00188 0.00411 -0.00275 0.00115 0.00140 69 3PZ 0.00098 0.00125 -0.00301 -0.00047 -0.00048 70 8 H 1S 0.09911 0.09547 -0.06365 -0.11574 -0.11366 71 2S 0.06586 0.06686 -0.03929 -0.07145 -0.08245 72 3PX 0.00510 0.00035 0.00021 -0.00407 -0.00386 73 3PY -0.00023 -0.00451 0.00312 0.00108 0.00088 74 3PZ 0.00147 0.00066 -0.00259 0.00052 0.00092 75 9 H 1S -0.02688 -0.08049 0.13204 0.00274 -0.00732 76 2S -0.01943 -0.05227 0.08150 0.00169 -0.00531 77 3PX 0.00120 -0.00408 0.00077 0.00007 0.00002 78 3PY 0.00408 0.00070 -0.00022 -0.00398 -0.00347 79 3PZ -0.00053 -0.00341 0.00424 -0.00021 -0.00048 80 10 C 1S -0.00056 0.02097 0.00000 0.00000 0.00000 81 2S 0.00092 -0.03450 0.00000 0.00000 0.00000 82 2PX -0.07599 0.10992 0.21313 0.00119 0.00782 83 2PY 0.21782 0.03825 -0.00725 0.22552 0.24472 84 2PZ -0.00548 -0.12333 0.07557 0.01829 0.02217 85 3S 0.00272 -0.10180 0.00000 0.00000 0.00000 86 3PX -0.02922 0.03424 0.12393 0.00069 0.00385 87 3PY 0.08444 0.01297 -0.00422 0.13113 0.12067 88 3PZ -0.00275 -0.02443 0.04394 0.01064 0.01093 89 4XX -0.00209 0.00208 0.00520 0.00032 0.00058 90 4YY 0.00275 -0.00292 -0.00730 -0.00029 -0.00090 91 4ZZ -0.00085 0.00804 0.00210 -0.00003 0.00033 92 4XY -0.00802 -0.00071 0.00005 -0.00878 -0.01210 93 4XZ -0.00139 -0.00293 0.00456 -0.00055 -0.00055 94 4YZ -0.00260 -0.00135 -0.00073 -0.00061 0.00102 95 11 H 1S -0.04256 -0.01076 0.13204 0.00273 0.00734 96 2S -0.02872 -0.01101 0.08150 0.00168 0.00532 97 3PX 0.00017 0.00396 -0.00155 -0.00009 -0.00015 98 3PY 0.00387 0.00076 0.00019 0.00398 0.00393 99 3PZ 0.00208 -0.00260 -0.00402 0.00021 0.00009 100 12 H 1S 0.13199 -0.05043 -0.06838 0.11299 0.12651 101 2S 0.08946 -0.03787 -0.04221 0.06975 0.09177 102 3PX 0.00353 0.00004 0.00149 0.00377 0.00410 103 3PY -0.00173 0.00398 0.00281 -0.00087 -0.00098 104 3PZ -0.00370 -0.00226 0.00256 -0.00170 -0.00152 105 13 H 1S -0.08572 -0.07787 -0.06366 -0.11572 -0.13385 106 2S -0.05793 -0.05645 -0.03929 -0.07143 -0.09710 107 3PX -0.00448 -0.00086 0.00172 -0.00367 -0.00391 108 3PY -0.00007 -0.00391 -0.00306 -0.00135 -0.00163 109 3PZ 0.00172 -0.00217 0.00205 0.00163 0.00155 110 14 C 1S 0.01368 -0.00209 0.00000 0.00000 0.00000 111 2S -0.02252 0.00345 0.00000 0.00000 0.00000 112 2PX -0.20627 0.00416 -0.18095 0.05734 -0.04818 113 2PY 0.01386 0.04159 0.12439 -0.01269 0.00468 114 2PZ 0.00829 0.22645 0.05470 0.21850 -0.23635 115 3S -0.06644 0.01016 0.00000 0.00000 0.00000 116 3PX -0.07107 0.00026 -0.10521 0.03335 -0.02376 117 3PY 0.01890 0.01405 0.07233 -0.00738 0.00231 118 3PZ 0.00167 0.08797 0.03181 0.12705 -0.11655 119 4XX 0.00391 0.00442 0.00222 0.00381 -0.00542 120 4YY 0.00552 0.00073 0.00407 0.00039 -0.00080 121 4ZZ -0.00473 -0.00587 -0.00630 -0.00421 0.00622 122 4XY 0.00096 -0.00351 -0.00439 -0.00135 0.00179 123 4XZ -0.00487 0.00445 -0.00359 0.00700 -0.00963 124 4YZ 0.00179 -0.00358 0.00222 -0.00234 0.00120 125 15 H 1S 0.06989 0.05008 0.13206 0.00275 -0.01288 126 2S 0.04488 0.03428 0.08152 0.00170 -0.00934 127 3PX -0.00328 0.00138 0.00043 0.00109 -0.00110 128 3PY -0.00414 -0.00211 -0.00426 -0.00036 0.00064 129 3PZ -0.00030 0.00360 -0.00051 0.00382 -0.00364 130 16 H 1S -0.10464 0.08974 -0.06841 0.11298 -0.12097 131 2S -0.07328 0.06113 -0.04224 0.06974 -0.08776 132 3PX 0.00169 -0.00463 -0.00004 -0.00418 0.00438 133 3PY 0.00051 -0.00014 0.00243 -0.00062 0.00025 134 3PZ 0.00428 0.00105 0.00327 0.00004 -0.00017 135 17 H 1S -0.05601 -0.12592 -0.06365 -0.11572 0.13385 136 2S -0.04036 -0.08488 -0.03929 -0.07143 0.09710 137 3PX -0.00259 0.00363 -0.00179 0.00354 -0.00354 138 3PY 0.00037 0.00316 0.00280 0.00088 -0.00087 139 3PZ -0.00352 -0.00255 -0.00234 -0.00215 0.00254 21 22 23 24 25 O O O O O Eigenvalues -- -0.57876 -0.57876 -0.53927 -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 0.00001 -0.00001 -0.00976 -0.09885 -0.10913 4 2PY 0.00000 0.00000 -0.11397 0.07433 -0.05713 5 2PZ 0.00000 0.00001 -0.09324 -0.08050 0.08126 6 3S -0.00001 -0.00001 0.00000 0.00000 -0.00001 7 3PX -0.00001 0.00002 0.02582 0.26134 0.28853 8 3PY 0.00000 -0.00001 0.30131 -0.19652 0.15104 9 3PZ -0.00001 -0.00001 0.24651 0.21283 -0.21484 10 4S 0.00000 -0.00001 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00086 0.00879 0.00971 12 4PY -0.00001 -0.00001 0.01014 -0.00661 0.00509 13 4PZ 0.00000 0.00000 0.00830 0.00717 -0.00723 14 5XX 0.00000 0.00000 -0.02174 -0.02813 0.00778 15 5YY 0.00000 0.00000 -0.00152 0.03108 0.06126 16 5ZZ 0.00000 0.00000 0.02327 -0.00295 -0.06904 17 5XY 0.00000 0.00000 0.06515 -0.03271 0.02441 18 5XZ 0.00000 0.00000 -0.03249 -0.06322 0.00808 19 5YZ 0.00000 0.00000 -0.02047 0.01236 0.00400 20 2 C 1S 0.00000 0.00000 0.01079 -0.01005 -0.00349 21 2S 0.00000 0.00000 -0.01922 0.01789 0.00622 22 2PX -0.07338 -0.22010 0.08023 -0.17835 -0.13378 23 2PY -0.00819 -0.17164 -0.23501 0.18825 -0.01425 24 2PZ -0.16324 0.05380 -0.12354 -0.04569 0.08903 25 3S -0.00001 0.00000 -0.07806 0.07267 0.02525 26 3PX -0.03618 -0.10853 0.05116 -0.09073 -0.06138 27 3PY -0.00404 -0.08464 -0.12266 0.10149 0.00215 28 3PZ -0.08050 0.02653 -0.05812 -0.01271 0.03920 29 4XX -0.00369 0.00146 -0.00329 -0.00400 -0.00017 30 4YY 0.00126 0.00889 -0.00161 0.00557 0.00934 31 4ZZ 0.00243 -0.01034 0.00506 -0.00172 -0.00923 32 4XY 0.00097 0.00787 0.01171 -0.00674 0.00209 33 4XZ -0.00774 -0.00333 -0.00326 -0.00902 0.00140 34 4YZ -0.00201 -0.00055 -0.00301 0.00367 0.00042 35 3 H 1S 0.08315 -0.08904 0.07914 0.00928 -0.09043 36 2S 0.06032 -0.06459 0.07276 0.00905 -0.08355 37 3PX -0.00269 -0.00192 0.00030 -0.00346 -0.00109 38 3PY -0.00005 -0.00284 -0.00495 0.00363 0.00026 39 3PZ 0.00144 -0.00349 0.00157 -0.00065 -0.00255 40 4 H 1S -0.10351 -0.08495 -0.01744 -0.11530 -0.03049 41 2S -0.07509 -0.06162 -0.01663 -0.10627 -0.02807 42 3PX 0.00305 -0.00003 0.00201 0.00107 -0.00131 43 3PY -0.00081 -0.00328 -0.00453 0.00360 -0.00021 44 3PZ 0.00066 0.00352 -0.00199 0.00298 0.00267 45 5 H 1S 0.02037 0.17398 0.09012 -0.03530 0.07182 46 2S 0.01477 0.12621 0.08293 -0.03222 0.06664 47 3PX -0.00076 0.00076 0.00428 -0.00456 -0.00059 48 3PY 0.00082 0.00520 -0.00072 0.00202 0.00254 49 3PZ -0.00298 0.00025 -0.00281 -0.00059 0.00131 50 6 C 1S 0.00000 0.00000 0.00639 0.01336 0.00324 51 2S 0.00000 0.00000 -0.01137 -0.02378 -0.00576 52 2PX -0.17981 0.01901 -0.08194 -0.24667 -0.14158 53 2PY 0.01196 0.18171 -0.10611 0.07837 -0.05318 54 2PZ 0.22248 -0.01314 -0.14836 -0.20029 0.04824 55 3S 0.00001 0.00000 -0.04620 -0.09659 -0.02342 56 3PX -0.08867 0.00938 -0.04848 -0.13271 -0.06617 57 3PY 0.00590 0.08960 -0.04345 0.03398 -0.02178 58 3PZ 0.10971 -0.00648 -0.07338 -0.10771 0.01413 59 4XX 0.00065 0.00012 -0.00425 -0.00555 0.00177 60 4YY 0.01084 -0.00201 0.00106 0.00656 0.00797 61 4ZZ -0.01149 0.00189 0.00328 -0.00082 -0.00970 62 4XY -0.00191 -0.00792 0.00902 -0.00430 0.00349 63 4XZ 0.00491 -0.00125 -0.00589 -0.01222 -0.00046 64 4YZ 0.00267 0.00363 -0.00150 0.00117 0.00101 65 7 H 1S 0.07075 -0.10586 0.07946 0.02127 0.08810 66 2S 0.05132 -0.07679 0.07327 0.01909 0.08140 67 3PX -0.00075 -0.00289 0.00048 -0.00404 -0.00039 68 3PY 0.00320 -0.00158 0.00145 0.00266 0.00269 69 3PZ 0.00353 -0.00015 -0.00330 -0.00405 0.00033 70 8 H 1S 0.10349 0.08494 -0.05812 0.10075 0.03161 71 2S 0.07507 0.06162 -0.05408 0.09266 0.02911 72 3PX 0.00038 0.00297 -0.00305 -0.00191 -0.00178 73 3PY -0.00404 -0.00057 0.00015 -0.00276 -0.00228 74 3PZ 0.00285 -0.00078 -0.00220 -0.00514 0.00045 75 9 H 1S -0.17424 0.02092 0.06849 0.06583 -0.07417 76 2S -0.12640 0.01518 0.06310 0.06033 -0.06880 77 3PX -0.00060 0.00003 -0.00290 -0.00609 -0.00139 78 3PY 0.00091 0.00313 -0.00221 0.00119 -0.00072 79 3PZ -0.00518 0.00086 0.00041 -0.00057 -0.00239 80 10 C 1S 0.00000 0.00000 -0.00778 -0.00492 0.01203 81 2S 0.00000 0.00000 0.01386 0.00877 -0.02143 82 2PX 0.26799 -0.03430 0.02884 -0.07074 -0.16389 83 2PY 0.00415 0.14817 -0.10098 0.07675 -0.06798 84 2PZ 0.09608 -0.00050 -0.19652 -0.14500 0.24339 85 3S -0.00001 -0.00001 0.05629 0.03562 -0.08702 86 3PX 0.13215 -0.01691 0.01959 -0.02461 -0.07988 87 3PY 0.00205 0.07306 -0.04030 0.03298 -0.03087 88 3PZ 0.04738 -0.00024 -0.10296 -0.07373 0.13405 89 4XX 0.00661 -0.00061 -0.00345 -0.00326 0.00311 90 4YY -0.01103 0.00106 -0.00160 0.00260 0.00989 91 4ZZ 0.00443 -0.00045 0.00494 0.00059 -0.01282 92 4XY -0.00072 -0.00725 0.00845 -0.00401 0.00297 93 4XZ 0.00861 -0.00159 -0.00594 -0.00982 0.00299 94 4YZ -0.00117 0.00079 -0.00416 0.00206 0.00056 95 11 H 1S 0.17423 -0.02092 -0.06234 -0.10291 0.00702 96 2S 0.12639 -0.01518 -0.05736 -0.09503 0.00596 97 3PX -0.00222 0.00023 0.00317 0.00281 -0.00366 98 3PY 0.00048 0.00263 -0.00196 0.00125 -0.00125 99 3PZ -0.00476 0.00077 -0.00183 0.00030 0.00432 100 12 H 1S -0.08317 0.08903 -0.09237 0.05656 0.05287 101 2S -0.06033 0.06459 -0.08515 0.05258 0.04840 102 3PX 0.00187 0.00197 -0.00204 0.00018 -0.00148 103 3PY 0.00341 -0.00125 0.00193 -0.00066 -0.00362 104 3PZ 0.00285 -0.00144 -0.00292 -0.00325 0.00421 105 13 H 1S -0.09107 -0.06810 0.04522 -0.02294 0.10935 106 2S -0.06606 -0.04940 0.04221 -0.02101 0.10068 107 3PX 0.00179 -0.00238 0.00164 -0.00194 -0.00008 108 3PY -0.00386 -0.00059 -0.00021 0.00037 0.00346 109 3PZ 0.00243 0.00067 -0.00391 -0.00270 0.00439 110 14 C 1S 0.00000 0.00000 -0.00940 0.00162 -0.01178 111 2S 0.00000 0.00000 0.01673 -0.00288 0.02097 112 2PX -0.01475 0.23533 -0.08424 -0.08205 -0.19867 113 2PY -0.00795 -0.15827 -0.22405 0.09111 -0.19850 114 2PZ -0.15526 -0.04013 -0.07655 -0.07956 0.09434 115 3S 0.00000 0.00001 0.06796 -0.01170 0.08519 116 3PX -0.00728 0.11605 -0.04990 -0.03155 -0.10125 117 3PY -0.00392 -0.07805 -0.11593 0.04180 -0.11108 118 3PZ -0.07656 -0.01979 -0.02925 -0.03353 0.04246 119 4XX -0.00356 -0.00096 -0.00241 -0.00454 0.00008 120 4YY -0.00106 -0.00793 0.00120 0.00443 0.01056 121 4ZZ 0.00463 0.00890 0.00107 0.00013 -0.01081 122 4XY 0.00166 0.00730 0.01098 -0.00511 0.00650 123 4XZ -0.00578 0.00617 -0.00494 -0.00791 0.00105 124 4YZ 0.00051 -0.00387 -0.00395 0.00071 0.00048 125 15 H 1S -0.02037 -0.17397 -0.09627 0.07236 -0.00466 126 2S -0.01478 -0.12620 -0.08869 0.06691 -0.00379 127 3PX -0.00084 -0.00072 -0.00459 0.00061 -0.00415 128 3PY 0.00079 0.00511 -0.00050 -0.00103 -0.00343 129 3PZ -0.00257 0.00119 -0.00030 -0.00225 0.00189 130 16 H 1S -0.07069 0.10590 -0.06622 -0.08711 -0.05054 131 2S -0.05128 0.07682 -0.06088 -0.08070 -0.04624 132 3PX 0.00262 -0.00056 0.00099 0.00169 -0.00167 133 3PY 0.00010 -0.00283 -0.00453 0.00143 -0.00406 134 3PZ -0.00017 -0.00404 0.00083 0.00119 0.00355 135 17 H 1S 0.09107 0.06808 0.03033 0.03748 -0.11047 136 2S 0.06607 0.04938 0.02850 0.03462 -0.10173 137 3PX -0.00185 0.00255 -0.00205 -0.00209 -0.00199 138 3PY -0.00093 -0.00313 -0.00436 0.00163 -0.00362 139 3PZ 0.00190 0.00263 -0.00027 0.00029 -0.00361 26 27 28 29 30 V V V V V Eigenvalues -- -0.11005 -0.11004 -0.11004 -0.10155 -0.05100 1 1 P 1S 0.00000 0.00000 0.00000 0.00700 0.06543 2 2S -0.00002 0.00001 -0.00001 0.01979 -0.24744 3 2PX -0.03655 0.11930 0.09197 -0.00002 0.00000 4 2PY -0.04690 -0.09895 0.10972 0.00000 0.00000 5 2PZ 0.14316 -0.00196 0.05943 0.00003 -0.00001 6 3S 0.00001 -0.00002 0.00002 0.25435 0.94207 7 3PX 0.11175 -0.36479 -0.28122 0.00006 -0.00001 8 3PY 0.14339 0.30256 -0.33549 0.00001 0.00001 9 3PZ -0.43772 0.00598 -0.18170 -0.00010 0.00002 10 4S 0.00020 -0.00009 0.00002 -0.61105 1.50830 11 4PX 0.29404 -0.95984 -0.73999 0.00015 -0.00001 12 4PY 0.37728 0.79609 -0.88269 0.00002 0.00010 13 4PZ -1.15175 0.01577 -0.47807 -0.00027 0.00003 14 5XX -0.06059 -0.02426 -0.04657 0.00554 0.01369 15 5YY -0.07497 0.10275 0.08205 0.00551 0.01366 16 5ZZ 0.13556 -0.07849 -0.03548 0.00558 0.01363 17 5XY -0.03094 -0.10672 0.12780 0.00000 -0.00001 18 5XZ -0.10753 -0.07755 -0.08516 -0.00002 -0.00001 19 5YZ -0.00856 0.04579 -0.02611 -0.00001 -0.00003 20 2 C 1S 0.00879 -0.09024 0.02940 -0.07554 0.05353 21 2S -0.01341 0.13766 -0.04485 0.10052 -0.10117 22 2PX 0.01103 -0.11732 0.04021 0.02211 0.14160 23 2PY -0.01695 0.16540 -0.05272 -0.03099 -0.19840 24 2PZ -0.00222 0.04515 -0.01382 -0.00838 -0.05367 25 3S -0.11115 1.14031 -0.37149 1.12477 -0.40466 26 3PX 0.03514 -0.27038 0.04169 0.11004 0.32090 27 3PY -0.01444 0.35464 -0.14303 -0.15417 -0.44954 28 3PZ -0.05917 0.08719 -0.04927 -0.04174 -0.12153 29 4XX -0.00098 -0.00203 0.02698 -0.00609 0.00399 30 4YY 0.01913 -0.01568 -0.02041 -0.00240 0.01221 31 4ZZ -0.01534 -0.01115 0.00283 -0.00936 -0.00331 32 4XY 0.00036 -0.00438 -0.01441 -0.00618 -0.01380 33 4XZ 0.02143 0.00394 0.00545 -0.00167 -0.00374 34 4YZ -0.01782 -0.00490 -0.00939 0.00234 0.00524 35 3 H 1S -0.10541 -0.02629 0.00449 -0.01451 -0.00275 36 2S -0.35183 -0.17186 0.04207 -0.48533 -0.06395 37 3PX -0.00378 -0.00375 0.00026 0.00108 0.00584 38 3PY 0.00651 0.00290 -0.00117 -0.00370 -0.00807 39 3PZ -0.00026 0.00404 -0.00163 0.00285 -0.00237 40 4 H 1S 0.05166 0.01813 0.09395 -0.01447 -0.00281 41 2S 0.18446 -0.02017 0.34753 -0.48523 -0.06434 42 3PX 0.00247 -0.00368 0.00407 -0.00069 0.00592 43 3PY -0.00287 0.00068 -0.00657 -0.00326 -0.00809 44 3PZ -0.00173 -0.00244 -0.00161 -0.00345 -0.00207 45 5 H 1S 0.05834 -0.03890 -0.08311 -0.01446 -0.00276 46 2S 0.20726 -0.21492 -0.25705 -0.48520 -0.06414 47 3PX 0.00278 -0.00121 -0.00482 0.00462 0.00567 48 3PY -0.00322 0.00679 0.00241 -0.00006 -0.00825 49 3PZ -0.00184 0.00058 0.00105 -0.00130 -0.00217 50 6 C 1S 0.03900 0.05834 0.06448 -0.07555 0.05353 51 2S -0.05950 -0.08900 -0.09837 0.10052 -0.10117 52 2PX -0.07100 -0.10359 -0.11509 -0.03026 -0.19379 53 2PY 0.00254 0.00334 0.00703 0.00139 0.00893 54 2PZ -0.05494 -0.08548 -0.09354 -0.02451 -0.15703 55 3S -0.49292 -0.73730 -0.81482 1.12485 -0.40472 56 3PX -0.12190 -0.24413 -0.25562 -0.15057 -0.43920 57 3PY 0.02284 0.04439 -0.02866 0.00694 0.02029 58 3PZ -0.16008 -0.16291 -0.20189 -0.12202 -0.35574 59 4XX 0.02690 -0.00590 0.00429 -0.00275 0.01143 60 4YY 0.00940 0.00247 0.00686 -0.00989 -0.00451 61 4ZZ -0.02382 0.02209 0.00948 -0.00521 0.00597 62 4XY 0.00756 0.01969 -0.02241 -0.00038 -0.00084 63 4XZ -0.00222 0.00295 -0.00091 0.00670 0.01495 64 4YZ 0.00639 0.00838 -0.01147 -0.00031 -0.00069 65 7 H 1S 0.07564 0.04615 -0.06302 -0.01447 -0.00277 66 2S 0.29382 0.21062 -0.15655 -0.48523 -0.06420 67 3PX -0.00516 -0.00516 0.00068 -0.00114 -0.00801 68 3PY -0.00039 -0.00098 -0.00340 0.00350 0.00020 69 3PZ -0.00466 -0.00247 0.00231 -0.00308 -0.00638 70 8 H 1S 0.03281 -0.07451 0.07208 -0.01447 -0.00282 71 2S 0.14755 -0.20139 0.30478 -0.48526 -0.06441 72 3PX -0.00288 0.00127 -0.00665 -0.00105 -0.00801 73 3PY 0.00149 0.00278 0.00127 -0.00304 0.00052 74 3PZ -0.00246 0.00362 -0.00384 -0.00356 -0.00636 75 9 H 1S -0.08811 0.05879 0.02457 -0.01450 -0.00273 76 2S -0.26527 0.25378 0.14252 -0.48530 -0.06381 77 3PX 0.00564 -0.00409 -0.00185 -0.00467 -0.00783 78 3PY 0.00024 0.00094 -0.00038 -0.00015 0.00038 79 3PZ 0.00081 -0.00513 -0.00442 0.00108 -0.00659 80 10 C 1S -0.09231 0.02120 -0.01032 -0.07558 0.05354 81 2S 0.14083 -0.03235 0.01574 0.10057 -0.10118 82 2PX 0.07154 -0.01474 0.00945 -0.01306 -0.08377 83 2PY 0.01527 -0.00517 0.00345 -0.00290 -0.01860 84 2PZ -0.19960 0.04632 -0.02165 0.03654 0.23440 85 3S 1.16655 -0.26797 0.13040 1.12526 -0.40474 86 3PX 0.15101 -0.07401 -0.01721 -0.06505 -0.18988 87 3PY 0.04725 0.02809 -0.03548 -0.01443 -0.04222 88 3PZ -0.43711 0.08946 -0.06425 0.18199 0.53110 89 4XX -0.01099 -0.00724 -0.00933 -0.00858 -0.00155 90 4YY -0.00931 0.00024 -0.00848 -0.00985 -0.00439 91 4ZZ -0.00923 0.01378 0.01451 0.00056 0.01884 92 4XY 0.00399 0.01026 -0.01477 0.00034 0.00076 93 4XZ 0.00317 0.02174 0.01799 -0.00432 -0.00964 94 4YZ -0.00674 -0.01997 0.01967 -0.00096 -0.00214 95 11 H 1S -0.00623 0.08192 0.07122 -0.01449 -0.00275 96 2S -0.10517 0.29897 0.23380 -0.48532 -0.06400 97 3PX -0.00212 -0.00264 -0.00301 -0.00456 -0.00326 98 3PY 0.00055 0.00012 -0.00102 -0.00018 -0.00076 99 3PZ -0.00490 0.00620 0.00389 0.00149 0.00968 100 12 H 1S -0.04237 -0.09578 0.02924 -0.01449 -0.00277 101 2S -0.22853 -0.30779 0.09043 -0.48533 -0.06408 102 3PX 0.00371 0.00068 -0.00088 0.00084 -0.00353 103 3PY -0.00218 0.00235 -0.00132 -0.00351 -0.00060 104 3PZ -0.00581 -0.00607 0.00141 0.00316 0.00960 105 13 H 1S 0.00046 0.02491 -0.10584 -0.01449 -0.00281 106 2S -0.08229 0.10434 -0.37079 -0.48535 -0.06436 107 3PX 0.00273 -0.00183 0.00195 0.00075 -0.00352 108 3PY 0.00357 -0.00014 -0.00034 0.00303 -0.00092 109 3PZ -0.00242 0.00210 -0.00786 0.00364 0.00957 110 14 C 1S 0.04460 0.01065 -0.08355 -0.07554 0.05354 111 2S -0.06804 -0.01626 0.12746 0.10051 -0.10118 112 2PX 0.05593 0.01532 -0.10446 0.02123 0.13590 113 2PY 0.08575 0.01919 -0.16039 0.03248 0.20801 114 2PZ -0.00761 -0.00238 0.01927 -0.00368 -0.02358 115 3S -0.56358 -0.13464 1.05588 1.12476 -0.40482 116 3PX 0.12109 -0.01646 -0.23529 0.10563 0.30799 117 3PY 0.18213 0.07471 -0.34918 0.16163 0.47133 118 3PZ -0.06949 -0.00383 0.01408 -0.01834 -0.05350 119 4XX 0.00866 0.02461 -0.00381 -0.00639 0.00332 120 4YY 0.00999 -0.02704 -0.00992 -0.00165 0.01388 121 4ZZ -0.00439 0.00584 -0.01300 -0.00980 -0.00430 122 4XY 0.00014 0.01599 0.00181 0.00622 0.01388 123 4XZ 0.01949 0.00158 0.01063 -0.00070 -0.00157 124 4YZ 0.02151 -0.00136 0.01136 -0.00107 -0.00241 125 15 H 1S 0.03603 -0.10181 -0.01268 -0.01446 -0.00275 126 2S 0.16367 -0.33797 -0.11927 -0.48515 -0.06398 127 3PX 0.00112 -0.00543 0.00020 0.00461 0.00543 128 3PY 0.00430 -0.00466 -0.00511 0.00038 0.00864 129 3PZ -0.00084 0.00096 -0.00089 -0.00127 -0.00092 130 16 H 1S 0.07214 0.07591 0.02928 -0.01447 -0.00277 131 2S 0.28694 0.26888 0.02399 -0.48524 -0.06414 132 3PX 0.00452 0.00235 -0.00286 -0.00079 0.00569 133 3PY 0.00523 0.00544 0.00030 0.00372 0.00847 134 3PZ -0.00060 -0.00060 -0.00276 -0.00293 -0.00084 135 17 H 1S -0.08491 0.03146 -0.06018 -0.01451 -0.00280 136 2S -0.24927 0.11707 -0.28147 -0.48535 -0.06423 137 3PX -0.00205 0.00070 -0.00465 0.00098 0.00561 138 3PY -0.00428 0.00270 -0.00560 0.00327 0.00849 139 3PZ -0.00264 -0.00043 0.00302 0.00337 -0.00115 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 -0.00005 -0.00002 0.00001 0.00003 3 2PX 0.00001 -0.00001 -0.00920 -0.00615 0.00141 4 2PY -0.00001 0.00000 -0.00620 0.00926 -0.00010 5 2PZ 0.00000 -0.00001 -0.00111 -0.00086 -0.01107 6 3S -0.00015 0.00020 0.00009 -0.00004 -0.00012 7 3PX -0.00003 0.00005 0.05863 0.03918 -0.00894 8 3PY 0.00003 0.00002 0.03954 -0.05904 0.00063 9 3PZ 0.00001 0.00002 0.00705 0.00550 0.07052 10 4S -0.00033 0.00036 0.00011 -0.00003 -0.00019 11 4PX 0.00028 -0.00056 -0.86039 -0.57474 0.13095 12 4PY -0.00037 -0.00050 -0.58027 0.86657 -0.00933 13 4PZ -0.00031 -0.00007 -0.10368 -0.08055 -1.03465 14 5XX 0.16389 -0.02852 0.00108 0.00082 0.00213 15 5YY -0.09540 -0.00617 -0.00395 -0.00209 0.00184 16 5ZZ -0.06849 0.03471 0.00288 0.00126 -0.00398 17 5XY 0.01857 0.04805 -0.00309 0.00437 -0.00074 18 5XZ -0.08222 0.01491 0.00224 0.00235 0.00381 19 5YZ 0.02637 0.17606 0.00016 -0.00150 0.00067 20 2 C 1S 0.00002 0.00001 -0.00027 -0.05899 0.01799 21 2S 0.00001 -0.00001 0.00009 0.02218 -0.00676 22 2PX 0.07790 -0.04230 0.18984 0.06642 -0.01051 23 2PY 0.06537 -0.00345 0.12856 -0.10655 -0.02384 24 2PZ -0.03567 -0.09902 0.02310 0.04076 0.22159 25 3S -0.00050 -0.00015 0.00565 1.23330 -0.37629 26 3PX 0.46508 -0.25286 0.65050 0.00767 0.03110 27 3PY 0.38977 -0.02071 0.44261 -0.05693 -0.17608 28 3PZ -0.21314 -0.59082 0.07985 0.22337 0.73495 29 4XX -0.00944 0.01516 0.00342 -0.01194 0.00115 30 4YY 0.02707 -0.00331 -0.00003 -0.00758 0.00292 31 4ZZ -0.01762 -0.01184 -0.00354 -0.01377 0.00609 32 4XY 0.01492 -0.00720 0.00151 -0.00629 0.00024 33 4XZ 0.00409 0.02484 -0.00326 -0.00207 -0.00119 34 4YZ -0.00249 -0.00879 -0.00147 0.00093 -0.00489 35 3 H 1S -0.07947 -0.09658 -0.00494 -0.01993 0.02710 36 2S -0.49271 -0.59924 -0.19391 -0.10304 0.85866 37 3PX 0.00065 -0.00322 0.00377 0.00030 -0.00188 38 3PY 0.00286 0.00105 0.00053 -0.00289 0.00717 39 3PZ 0.00156 0.00027 0.00183 0.00436 -0.00326 40 4 H 1S -0.04388 0.11712 -0.01515 -0.02989 -0.00580 41 2S -0.27224 0.72608 -0.59071 -0.49623 -0.43664 42 3PX 0.00078 0.00275 0.00208 -0.00232 -0.00034 43 3PY 0.00259 -0.00190 -0.00229 -0.00546 -0.00384 44 3PZ -0.00173 -0.00108 -0.00463 -0.00541 0.00073 45 5 H 1S 0.12339 -0.02054 0.01973 -0.02751 0.00229 46 2S 0.76543 -0.12689 0.77997 -0.40418 -0.11577 47 3PX 0.00146 -0.00111 -0.00544 0.00729 0.00063 48 3PY -0.00301 0.00072 0.00199 0.00093 -0.00118 49 3PZ -0.00116 -0.00288 0.00284 -0.00082 0.00359 50 6 C 1S -0.00001 0.00003 0.04212 0.03121 0.03247 51 2S 0.00001 -0.00003 -0.01584 -0.01174 -0.01220 52 2PX -0.06679 0.01267 0.13087 0.08309 -0.07451 53 2PY -0.02461 -0.10475 0.13099 -0.18946 0.00420 54 2PZ 0.08106 -0.02159 -0.02510 -0.01770 0.19156 55 3S 0.00005 -0.00058 -0.88071 -0.65263 -0.67898 56 3PX -0.39851 0.07551 0.23382 0.12556 -0.42161 57 3PY -0.14708 -0.62531 0.45957 -0.64286 0.02210 58 3PZ 0.48338 -0.12887 -0.26064 -0.19001 0.52274 59 4XX -0.01571 0.00340 0.00403 0.00347 0.00748 60 4YY -0.01500 0.00208 0.01310 0.00826 0.00447 61 4ZZ 0.03071 -0.00546 0.00664 0.00588 0.00638 62 4XY -0.00493 -0.03103 0.00098 -0.00121 0.00063 63 4XZ -0.00365 -0.00171 -0.00298 -0.00282 -0.00595 64 4YZ -0.00443 -0.00202 -0.00247 0.00466 -0.00070 65 7 H 1S -0.07949 -0.09655 0.03329 0.00113 0.00699 66 2S -0.49291 -0.59852 0.82282 -0.31426 -0.10069 67 3PX 0.00049 0.00333 0.00298 -0.00023 -0.00251 68 3PY 0.00127 -0.00065 -0.00673 -0.00190 -0.00044 69 3PZ 0.00304 0.00018 0.00573 -0.00250 0.00272 70 8 H 1S -0.04391 0.11713 0.01344 0.03091 0.00395 71 2S -0.27269 0.72641 0.04552 0.85729 -0.21946 72 3PX -0.00058 -0.00331 0.00107 0.00232 -0.00278 73 3PY -0.00183 -0.00012 0.00438 0.00453 -0.00026 74 3PZ 0.00257 -0.00118 0.00037 0.00732 0.00179 75 9 H 1S 0.12340 -0.02055 0.00850 0.00889 0.03163 76 2S 0.76572 -0.12759 -0.15185 -0.01195 0.87268 77 3PX -0.00239 0.00044 0.00124 0.00180 0.00902 78 3PY -0.00036 -0.00312 0.00239 -0.00319 0.00054 79 3PZ -0.00259 0.00019 -0.00208 -0.00184 -0.00097 80 10 C 1S -0.00002 0.00002 0.01387 0.00312 -0.06001 81 2S 0.00001 -0.00003 -0.00522 -0.00117 0.02256 82 2PX -0.10043 0.01526 0.18162 0.12507 0.00754 83 2PY 0.01895 0.10592 0.12629 -0.19183 0.01014 84 2PZ -0.03439 0.01389 0.04647 0.02308 0.12655 85 3S 0.00042 -0.00026 -0.28993 -0.06520 1.25467 86 3PX -0.59919 0.09089 0.59261 0.42221 0.15852 87 3PY 0.11295 0.63185 0.42639 -0.65978 0.06416 88 3PZ -0.20527 0.08269 0.24515 0.09847 0.06331 89 4XX -0.00076 -0.00051 -0.00099 -0.00205 -0.01491 90 4YY -0.01457 0.00548 0.00683 0.00356 -0.01409 91 4ZZ 0.01532 -0.00496 0.00199 0.00025 -0.00487 92 4XY 0.00253 0.02536 0.00206 -0.00354 0.00064 93 4XZ 0.02584 -0.00213 0.00110 0.00002 -0.00412 94 4YZ -0.00531 -0.01779 0.00253 -0.00286 -0.00053 95 11 H 1S 0.12338 -0.02057 -0.01054 -0.01006 -0.03070 96 2S 0.76537 -0.12788 -0.57582 -0.43366 -0.51515 97 3PX -0.00073 0.00007 -0.00274 -0.00256 -0.00801 98 3PY 0.00025 0.00315 0.00195 -0.00352 0.00010 99 3PZ 0.00346 -0.00034 0.00312 0.00189 0.00176 100 12 H 1S -0.07951 -0.09658 0.00457 0.02192 -0.02549 101 2S -0.49339 -0.59917 0.01806 0.82890 -0.31201 102 3PX -0.00107 0.00271 0.00271 0.00017 0.00266 103 3PY -0.00129 0.00086 0.00293 0.00404 -0.00502 104 3PZ -0.00287 -0.00186 0.00087 -0.00565 0.00371 105 13 H 1S -0.04389 0.11716 0.02415 -0.00777 -0.02249 106 2S -0.27215 0.72711 0.79365 -0.34217 -0.19357 107 3PX -0.00194 -0.00222 0.00111 0.00281 0.00227 108 3PY 0.00174 -0.00007 -0.00446 -0.00087 0.00426 109 3PZ -0.00187 0.00271 -0.00589 0.00335 0.00345 110 14 C 1S -0.00001 -0.00003 -0.05572 0.02465 0.00953 111 2S 0.00001 -0.00001 0.02095 -0.00926 -0.00357 112 2PX 0.08913 0.01476 0.13518 0.15129 -0.01956 113 2PY -0.05949 0.00261 0.04415 -0.15425 0.01642 114 2PZ -0.01077 0.10679 0.03234 0.01356 0.22696 115 3S 0.00013 0.00071 1.16496 -0.51545 -0.19932 116 3PX 0.53211 0.08759 0.26419 0.60762 -0.03299 117 3PY -0.35504 0.01513 -0.15425 -0.39412 0.10874 118 3PZ -0.06434 0.63724 0.14542 0.03119 0.77293 119 4XX -0.01303 -0.01128 -0.00992 0.00800 -0.00089 120 4YY 0.02516 -0.00276 -0.00693 0.00249 0.00077 121 4ZZ -0.01213 0.01402 -0.01459 0.00343 0.00550 122 4XY -0.01692 0.00147 0.00549 -0.00326 0.00088 123 4XZ -0.00674 -0.02455 -0.00225 -0.00294 -0.00115 124 4YZ 0.00597 -0.01322 0.00050 0.00227 0.00390 125 15 H 1S 0.12338 -0.02057 -0.01763 0.02886 -0.00340 126 2S 0.76501 -0.12754 -0.05200 0.85091 -0.24267 127 3PX 0.00166 0.00059 0.00452 -0.00760 0.00211 128 3PY 0.00312 -0.00074 -0.00160 -0.00200 0.00080 129 3PZ 0.00029 0.00302 -0.00021 0.00316 0.00331 130 16 H 1S -0.07950 -0.09660 -0.03265 -0.00327 -0.00849 131 2S -0.49298 -0.59953 -0.64535 -0.41252 -0.44512 132 3PX -0.00007 -0.00282 -0.00143 0.00271 -0.00097 133 3PY -0.00284 -0.00125 0.00646 0.00094 0.00421 134 3PZ -0.00172 0.00141 -0.00595 -0.00197 0.00102 135 17 H 1S -0.04388 0.11712 -0.02277 0.00673 0.02439 136 2S -0.27195 0.72643 -0.25059 -0.01906 0.85005 137 3PX 0.00173 0.00278 0.00186 0.00314 -0.00198 138 3PY -0.00250 0.00209 0.00238 -0.00241 -0.00620 139 3PZ 0.00103 -0.00046 0.00542 -0.00081 -0.00373 36 37 38 39 40 V V V V V Eigenvalues -- 0.00636 0.00636 0.00636 0.02555 0.02556 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 -0.08861 -0.03830 0.00173 0.00000 0.00001 4 2PY -0.03598 0.08457 0.02961 -0.00003 -0.00005 5 2PZ -0.01326 0.02653 -0.09188 -0.00004 0.00000 6 3S -0.00001 0.00000 0.00002 -0.00003 0.00003 7 3PX 0.29922 0.12933 -0.00583 0.00000 -0.00002 8 3PY 0.12149 -0.28555 -0.09998 0.00008 0.00016 9 3PZ 0.04478 -0.08958 0.31025 0.00014 0.00001 10 4S -0.00005 -0.00001 0.00012 -0.00008 0.00012 11 4PX 0.96535 0.41723 -0.01890 -0.00006 -0.00008 12 4PY 0.39174 -0.92104 -0.32256 0.00031 0.00064 13 4PZ 0.14439 -0.28895 1.00069 0.00064 -0.00004 14 5XX 0.01933 -0.00334 0.03437 0.00002 0.00000 15 5YY -0.06602 -0.02722 0.02194 0.00001 0.00000 16 5ZZ 0.04669 0.03055 -0.05630 -0.00003 0.00000 17 5XY -0.03281 0.07535 0.01521 -0.00002 -0.00004 18 5XZ 0.04332 0.00827 0.06405 0.00003 -0.00002 19 5YZ -0.00030 -0.02628 0.00205 0.00001 0.00001 20 2 C 1S -0.01362 -0.06849 -0.00201 0.00001 0.00002 21 2S 0.02425 0.12191 0.00357 -0.00002 -0.00004 22 2PX -0.04357 0.17618 0.00804 -0.20833 0.10882 23 2PY -0.09432 -0.21689 0.02001 -0.16416 0.03014 24 2PZ -0.02908 -0.05517 -0.09152 0.05749 0.17605 25 3S 0.21880 1.10089 0.03226 -0.00015 -0.00033 26 3PX -0.32588 0.56641 0.03244 -0.59332 0.30982 27 3PY -0.41032 -0.62643 0.12866 -0.46743 0.08582 28 3PZ -0.13058 -0.14981 -0.50605 0.16363 0.50133 29 4XX -0.01529 -0.00050 0.00427 0.00074 -0.00506 30 4YY 0.00958 0.00108 -0.00567 -0.01080 0.00290 31 4ZZ 0.00389 -0.00977 0.00112 0.01005 0.00216 32 4XY 0.00028 -0.01065 0.00393 -0.00815 0.00278 33 4XZ 0.00522 -0.00373 -0.00488 0.00200 -0.00972 34 4YZ 0.00665 0.00221 0.01513 0.00056 -0.00066 35 3 H 1S -0.00607 -0.03738 -0.01034 0.04061 0.03775 36 2S -0.12490 -0.93725 -0.43515 0.55240 0.51375 37 3PX -0.00452 0.00210 0.00262 -0.00360 0.00630 38 3PY -0.00290 -0.00516 -0.00585 -0.00382 0.00228 39 3PZ -0.00063 0.00579 -0.00019 -0.00498 -0.00072 40 4 H 1S -0.00027 -0.03898 0.00469 0.03568 -0.05793 41 2S 0.12905 -1.00722 0.22856 0.48564 -0.78783 42 3PX -0.00422 -0.00124 0.00059 -0.00170 -0.00522 43 3PY 0.00114 -0.00546 0.00546 -0.00519 0.00019 44 3PZ 0.00270 -0.00670 -0.00144 0.00625 -0.00077 45 5 H 1S -0.01596 -0.03580 0.00237 -0.07627 0.02023 46 2S -0.56315 -0.86666 0.12407 -1.03733 0.27509 47 3PX 0.00513 0.00700 -0.00280 0.00161 0.00085 48 3PY -0.00340 0.00159 0.00186 0.00610 -0.00194 49 3PZ -0.00369 -0.00130 -0.00436 -0.00025 0.00462 50 6 C 1S 0.05487 0.01161 0.04164 0.00001 0.00000 51 2S -0.09768 -0.02068 -0.07412 -0.00002 0.00000 52 2PX 0.14790 0.01244 0.17917 0.04730 0.17284 53 2PY -0.04561 0.07989 0.02049 0.19681 -0.06237 54 2PZ 0.17682 0.06579 0.05472 -0.04702 -0.21678 55 3S -0.88200 -0.18666 -0.66940 -0.00024 0.00002 56 3PX 0.36858 -0.02748 0.65309 0.13474 0.49217 57 3PY -0.23363 0.44993 0.13044 0.56038 -0.17775 58 3PZ 0.61624 0.28893 0.02434 -0.13395 -0.61733 59 4XX 0.00611 0.00622 -0.01345 0.00066 0.00322 60 4YY 0.00367 0.00061 0.01124 0.00359 0.01003 61 4ZZ -0.00241 -0.00527 0.00780 -0.00424 -0.01325 62 4XY 0.00365 -0.00617 -0.00204 0.00988 -0.00461 63 4XZ -0.01204 -0.00492 -0.00143 0.00197 0.00378 64 4YZ 0.00622 -0.01388 -0.00347 -0.00212 0.00325 65 7 H 1S 0.02466 0.01177 0.02820 0.05794 0.01869 66 2S 0.51689 0.39719 0.81167 0.78825 0.25401 67 3PX -0.00237 0.00028 0.00485 -0.00452 0.00360 68 3PY -0.00364 0.00004 -0.00598 -0.00241 -0.00482 69 3PZ 0.00232 0.00636 0.00330 0.00076 -0.00623 70 8 H 1S 0.03060 -0.00283 0.02445 -0.03566 0.05794 71 2S 0.77976 -0.24554 0.64427 -0.48475 0.78834 72 3PX -0.00079 -0.00379 0.00361 0.00546 -0.00044 73 3PY 0.00265 0.00037 0.00591 0.00140 0.00642 74 3PZ 0.00695 -0.00377 0.00153 -0.00377 -0.00377 75 9 H 1S 0.03460 0.01007 0.01555 -0.02225 -0.07664 76 2S 0.95579 0.32511 0.25313 -0.30273 -1.04256 77 3PX 0.00879 0.00346 0.00021 -0.00010 -0.00009 78 3PY -0.00182 0.00489 0.00156 0.00451 -0.00272 79 3PZ -0.00096 0.00104 -0.00375 0.00218 0.00615 80 10 C 1S 0.01443 0.02277 -0.06445 -0.00002 0.00000 81 2S -0.02569 -0.04054 0.11472 0.00004 0.00000 82 2PX -0.05937 0.00466 -0.11705 -0.07632 -0.25665 83 2PY -0.02912 0.09131 0.00239 0.12152 0.00071 84 2PZ -0.08730 -0.09174 0.24316 -0.01753 -0.09164 85 3S -0.23189 -0.36606 1.03589 0.00028 -0.00006 86 3PX -0.38326 -0.05563 -0.42127 -0.21739 -0.73085 87 3PY -0.17369 0.49142 0.06477 0.34600 0.00191 88 3PZ -0.34183 -0.28244 0.70782 -0.04990 -0.26097 89 4XX 0.01461 0.00660 -0.00251 0.00117 0.00456 90 4YY -0.00315 -0.00073 -0.01137 -0.00262 -0.01035 91 4ZZ -0.00952 -0.00281 0.00522 0.00145 0.00580 92 4XY 0.00014 0.00182 0.00129 0.00613 -0.00065 93 4XZ -0.00726 -0.00057 -0.00961 0.00352 0.01042 94 4YZ -0.00601 0.01590 0.00255 -0.00212 -0.00121 95 11 H 1S 0.01634 0.01519 -0.03231 0.02225 0.07664 96 2S 0.57097 0.43232 -0.75555 0.30256 1.04258 97 3PX 0.00468 0.00350 -0.00636 0.00095 0.00339 98 3PY -0.00156 0.00509 0.00120 0.00211 0.00008 99 3PZ -0.00527 -0.00168 -0.00013 0.00171 0.00537 100 12 H 1S 0.00666 0.00379 -0.03851 -0.04062 -0.03775 101 2S 0.14270 -0.06962 -1.02870 -0.55255 -0.51320 102 3PX -0.00487 -0.00109 0.00069 0.00293 -0.00436 103 3PY -0.00148 0.00111 -0.00686 -0.00157 -0.00574 104 3PZ -0.00189 0.00431 0.00608 -0.00128 -0.00406 105 13 H 1S 0.00064 0.01831 -0.03472 0.01832 -0.03890 106 2S -0.12126 0.57205 -0.86093 0.24899 -0.52929 107 3PX -0.00418 -0.00283 0.00004 -0.00524 -0.00359 108 3PY 0.00102 -0.00035 0.00628 0.00161 0.00567 109 3PZ 0.00272 -0.00660 0.00423 -0.00075 -0.00294 110 14 C 1S -0.05569 0.03410 0.02482 -0.00001 -0.00002 111 2S 0.09913 -0.06069 -0.04418 0.00002 0.00003 112 2PX 0.08046 -0.13904 -0.07259 0.23735 -0.02504 113 2PY 0.22001 -0.07402 -0.08479 -0.15421 0.03150 114 2PZ -0.04167 0.04357 -0.07628 0.00701 0.13235 115 3S 0.89517 -0.54810 -0.39896 0.00009 0.00032 116 3PX 0.12394 -0.57691 -0.25996 0.67590 -0.07122 117 3PY 0.72982 -0.10820 -0.25146 -0.43916 0.08968 118 3PZ -0.17627 0.20821 -0.45075 0.01985 0.37688 119 4XX -0.01101 -0.01135 0.00174 -0.00258 -0.00272 120 4YY 0.00901 0.00692 -0.00055 0.00983 -0.00257 121 4ZZ -0.00548 0.00902 0.00214 -0.00726 0.00529 122 4XY 0.00542 -0.00680 -0.00759 -0.00785 0.00250 123 4XZ 0.00155 0.00684 -0.00261 -0.00750 -0.00447 124 4YZ -0.00678 0.00338 -0.01480 0.00367 -0.00138 125 15 H 1S -0.03497 0.01051 0.01441 0.07626 -0.02022 126 2S -0.96365 0.10907 0.37839 1.03754 -0.27505 127 3PX 0.00785 0.00016 -0.00456 -0.00124 0.00106 128 3PY 0.00194 0.00396 0.00007 0.00581 -0.00172 129 3PZ -0.00408 0.00079 -0.00399 0.00307 0.00179 130 16 H 1S -0.02527 0.02183 0.02065 -0.05794 -0.01871 131 2S -0.53480 0.60983 0.65218 -0.78801 -0.25473 132 3PX -0.00385 -0.00222 0.00053 -0.00087 -0.00411 133 3PY 0.00212 -0.00283 -0.00757 -0.00369 0.00187 134 3PZ -0.00243 0.00619 0.00092 -0.00635 0.00285 135 17 H 1S -0.03096 0.02350 0.00559 -0.01834 0.03888 136 2S -0.78742 0.68065 -0.01188 -0.24981 0.52872 137 3PX -0.00162 -0.00530 0.00055 0.00633 0.00261 138 3PY 0.00594 -0.00326 0.00391 -0.00486 0.00041 139 3PZ 0.00427 -0.00444 -0.00218 0.00341 -0.00228 41 42 43 44 45 V V V V V Eigenvalues -- 0.02556 0.19723 0.19723 0.19723 0.24761 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00001 2 2S 0.00000 0.00000 0.00000 0.00000 0.00003 3 2PX -0.00006 0.00519 -0.10975 0.23681 -0.00001 4 2PY 0.00002 0.10791 0.21657 0.09800 0.00001 5 2PZ 0.00001 0.23766 -0.09594 -0.04968 0.00000 6 3S -0.00001 0.00000 -0.00002 -0.00002 0.00027 7 3PX 0.00019 -0.02529 0.53446 -1.15319 0.00004 8 3PY -0.00005 -0.52548 -1.05462 -0.47724 -0.00004 9 3PZ -0.00004 -1.15730 0.46717 0.24191 0.00000 10 4S -0.00002 -0.00003 0.00007 0.00010 -0.00077 11 4PX 0.00072 0.03497 -0.73821 1.59287 0.00000 12 4PY -0.00018 0.72582 1.45669 0.65918 0.00002 13 4PZ -0.00014 1.59843 -0.64525 -0.33412 0.00002 14 5XX 0.00000 0.04784 -0.02932 0.01050 0.22413 15 5YY -0.00004 0.01881 0.02435 -0.10331 -0.12871 16 5ZZ 0.00003 -0.06666 0.00497 0.09281 -0.09540 17 5XY 0.00002 -0.06356 -0.09323 -0.04259 0.02148 18 5XZ 0.00002 0.07970 -0.07254 0.03126 -0.11249 19 5YZ -0.00001 0.02496 0.02833 -0.00451 0.02229 20 2 C 1S -0.00002 0.02133 0.03403 -0.01069 0.00000 21 2S 0.00004 -0.07037 -0.11227 0.03526 -0.00001 22 2PX 0.01338 -0.03300 -0.05008 0.01133 -0.29994 23 2PY -0.04716 0.04374 0.06882 -0.02524 -0.24452 24 2PZ 0.20887 0.00731 0.02197 -0.00519 0.11260 25 3S 0.00038 0.00573 0.00917 -0.00291 0.00005 26 3PX 0.03802 0.07151 0.12742 -0.06280 0.25581 27 3PY -0.13437 -0.11317 -0.18557 0.03958 0.20865 28 3PZ 0.59478 -0.05410 -0.03285 0.01931 -0.09606 29 4XX -0.00486 -0.00701 0.00776 -0.00309 -0.01135 30 4YY -0.00214 0.02138 0.03524 0.00634 0.03286 31 4ZZ 0.00700 -0.00693 -0.03113 -0.00699 -0.02150 32 4XY -0.00102 -0.02739 -0.04541 0.02713 0.01902 33 4XZ -0.00908 -0.02482 -0.00374 -0.00014 0.00264 34 4YZ -0.00041 0.01064 0.01824 -0.00656 -0.00232 35 3 H 1S 0.05821 0.02537 -0.10807 -0.02229 -0.09863 36 2S 0.79171 0.33859 0.18327 -0.19273 0.12749 37 3PX 0.00276 0.01555 0.00457 0.00029 0.00413 38 3PY -0.00070 -0.01493 -0.00751 0.01421 0.00045 39 3PZ -0.00393 -0.00049 -0.00175 0.00399 -0.01117 40 4 H 1S -0.04283 -0.10624 -0.02737 -0.02797 -0.06726 41 2S -0.58268 0.02233 0.37725 -0.20633 0.08701 42 3PX -0.00484 -0.00175 0.01358 -0.00194 0.00634 43 3PY -0.00087 -0.00114 -0.01556 0.01517 -0.00060 44 3PZ 0.00059 0.00277 -0.00944 -0.00115 0.00505 45 5 H 1S -0.01543 -0.02648 -0.03588 0.10407 0.16588 46 2S -0.21021 0.21402 0.35681 0.11090 -0.21431 47 3PX 0.00233 0.01024 0.01202 0.00623 0.01032 48 3PY 0.00073 -0.00962 -0.01483 -0.00593 0.01709 49 3PZ 0.00705 0.00525 -0.00982 -0.00179 -0.00169 50 6 C 1S 0.00002 0.02384 -0.02441 0.02373 0.00000 51 2S -0.00003 -0.07865 0.08053 -0.07828 0.00000 52 2PX -0.01895 0.05020 -0.04913 0.04493 0.25192 53 2PY -0.19742 -0.00467 -0.00234 -0.00445 0.07008 54 2PZ 0.01233 0.03563 -0.03965 0.04165 -0.30670 55 3S -0.00030 0.00639 -0.00657 0.00639 0.00010 56 3PX -0.05398 -0.11086 0.12524 -0.13644 -0.21480 57 3PY -0.56217 -0.00704 -0.02956 -0.00597 -0.05980 58 3PZ 0.03518 -0.11620 0.10237 -0.08343 0.26171 59 4XX -0.00014 0.01640 -0.02056 0.02355 -0.01827 60 4YY -0.00191 -0.02821 0.02112 -0.00648 -0.01942 61 4ZZ 0.00205 0.02013 -0.00907 -0.00879 0.03770 62 4XY -0.01013 0.00878 0.01958 0.00505 -0.00380 63 4XZ -0.00132 0.03294 -0.03522 0.04113 -0.00506 64 4YZ 0.00251 -0.00644 -0.00252 -0.00121 -0.00519 65 7 H 1S -0.05250 -0.03261 0.10653 0.02020 -0.09863 66 2S -0.71408 0.23202 -0.06178 0.35746 0.12748 67 3PX 0.00359 -0.01439 -0.00043 -0.01358 -0.00670 68 3PY 0.00259 0.00522 0.00181 0.00104 -0.00982 69 3PZ -0.00003 -0.00307 0.00329 -0.01787 0.00075 70 8 H 1S 0.04284 -0.10665 -0.01799 -0.03351 -0.06727 71 2S 0.58261 0.05411 -0.36105 0.22845 0.08699 72 3PX -0.00404 -0.00289 0.01872 -0.00534 -0.00473 73 3PY 0.00092 -0.00141 0.00395 0.00391 0.00645 74 3PZ 0.00157 0.00157 0.01208 -0.01394 0.00145 75 9 H 1S 0.00971 0.01925 0.03433 -0.10616 0.16590 76 2S 0.13243 0.35656 -0.23514 0.05375 -0.21433 77 3PX 0.00012 -0.01858 0.01117 -0.00068 -0.00602 78 3PY -0.00702 0.00535 0.00758 0.00351 -0.00148 79 3PZ -0.00132 -0.01135 0.00804 -0.00088 0.01905 80 10 C 1S 0.00001 -0.03398 0.01105 0.02123 0.00000 81 2S -0.00002 0.11209 -0.03644 -0.07006 0.00000 82 2PX 0.02878 -0.03110 0.01244 0.01423 0.37803 83 2PY 0.25786 -0.00921 -0.00246 0.00218 -0.04819 84 2PZ 0.03063 0.08155 -0.02611 -0.05311 0.13121 85 3S -0.00016 -0.00907 0.00294 0.00572 0.00006 86 3PX 0.08186 0.06735 -0.00974 -0.06914 -0.32245 87 3PY 0.73435 0.00292 -0.02928 -0.02044 0.04115 88 3PZ 0.08717 -0.21694 0.07264 0.12448 -0.11204 89 4XX -0.00090 0.01386 -0.00221 -0.01552 0.00045 90 4YY 0.00213 0.03164 -0.01560 -0.00353 -0.01913 91 4ZZ -0.00123 -0.05735 0.02166 0.02645 0.01868 92 4XY 0.01352 0.00793 0.01774 0.00976 0.00148 93 4XZ -0.00027 0.02892 -0.00095 -0.03283 0.03135 94 4YZ -0.00360 0.00491 -0.00855 -0.00535 -0.00519 95 11 H 1S -0.00969 0.02852 0.02863 -0.10577 0.16590 96 2S -0.13149 -0.37376 0.21263 0.02225 -0.21433 97 3PX -0.00055 0.00945 -0.00615 0.00083 -0.01508 98 3PY 0.00851 0.00634 0.00701 0.00348 0.00075 99 3PZ -0.00005 -0.01942 0.01252 -0.00015 -0.01317 100 12 H 1S -0.05822 0.03425 -0.10438 -0.02742 -0.09864 101 2S -0.79201 -0.36001 -0.10709 0.21055 0.12748 102 3PX 0.00617 0.01012 0.00163 0.00338 -0.00674 103 3PY -0.00106 0.00595 0.00172 0.00219 0.00935 104 3PZ -0.00103 -0.01821 -0.00824 0.01428 0.00299 105 13 H 1S 0.06794 0.10828 0.02013 0.02625 -0.06726 106 2S 0.92413 -0.18210 0.19219 0.33960 0.08701 107 3PX -0.00511 0.00310 -0.01036 -0.00171 -0.00438 108 3PY -0.00287 0.00015 0.00472 -0.00195 -0.00676 109 3PZ 0.00163 -0.00831 0.00936 0.02146 0.00109 110 14 C 1S -0.00001 -0.01119 -0.02067 -0.03427 0.00000 111 2S 0.00001 0.03693 0.06818 0.11308 0.00000 112 2PX -0.02326 0.01646 0.03300 0.04558 -0.33000 113 2PY -0.01329 0.02301 0.04212 0.07552 0.22263 114 2PZ -0.25181 -0.00803 -0.00322 -0.00772 0.06291 115 3S 0.00013 -0.00305 -0.00555 -0.00923 0.00006 116 3PX -0.06633 -0.03689 -0.05467 -0.13784 0.28144 117 3PY -0.03775 -0.06775 -0.12704 -0.18128 -0.19002 118 3PZ -0.71706 -0.02042 0.02240 0.02485 -0.05363 119 4XX 0.00590 -0.00826 0.00582 -0.00166 -0.01394 120 4YY 0.00193 -0.01891 -0.03312 -0.02870 0.03046 121 4ZZ -0.00783 0.02327 0.02009 0.01840 -0.01651 122 4XY -0.00237 -0.00923 -0.02112 -0.05528 -0.02084 123 4XZ 0.01066 -0.01207 0.01719 0.00163 -0.00728 124 4YZ 0.00150 -0.00129 0.00171 0.01171 0.00841 125 15 H 1S 0.01540 -0.02128 -0.02711 0.10786 0.16588 126 2S 0.20923 -0.19684 -0.33410 -0.18697 -0.21432 127 3PX -0.00259 -0.00557 -0.01457 -0.00521 0.01078 128 3PY 0.00176 -0.00993 -0.01542 -0.00744 -0.01636 129 3PZ -0.00772 0.00967 -0.00239 0.00132 -0.00420 130 16 H 1S 0.05251 -0.02698 0.10593 0.02951 -0.09862 131 2S 0.71433 -0.21062 -0.01453 -0.37532 0.12749 132 3PX 0.00604 -0.01059 -0.00170 -0.00791 0.00932 133 3PY -0.00085 -0.00794 0.00269 -0.02112 0.00001 134 3PZ -0.00096 0.00811 0.00174 0.00039 0.00742 135 17 H 1S -0.06793 0.10462 0.02521 0.03519 -0.06726 136 2S -0.92401 0.10571 -0.20852 -0.36170 0.08701 137 3PX -0.00386 0.00459 -0.01338 -0.00695 0.00277 138 3PY -0.00115 0.00709 -0.00593 -0.02055 0.00092 139 3PZ 0.00420 0.00080 -0.00220 0.00117 -0.00759 46 47 48 49 50 V V V V V Eigenvalues -- 0.24761 0.29675 0.43577 0.43578 0.43578 1 1 P 1S 0.00000 -0.03601 0.00000 0.00000 0.00000 2 2S 0.00001 -0.17810 0.00000 0.00000 0.00000 3 2PX -0.00001 0.00000 -0.00883 -0.03654 0.11934 4 2PY -0.00001 0.00000 0.00628 0.11935 0.03701 5 2PZ 0.00000 0.00000 0.12464 -0.00861 0.00659 6 3S 0.00006 -1.55580 -0.00003 -0.00007 0.00001 7 3PX 0.00003 0.00000 0.03083 0.12754 -0.41656 8 3PY 0.00003 0.00002 -0.02194 -0.41659 -0.12920 9 3PZ 0.00000 -0.00001 -0.43507 0.03006 -0.02300 10 4S -0.00019 3.67361 0.00005 0.00027 0.00000 11 4PX -0.00003 -0.00005 -0.18713 -0.77378 2.52632 12 4PY -0.00002 -0.00004 0.13309 2.52641 0.78374 13 4PZ 0.00001 0.00011 2.63843 -0.18229 0.13949 14 5XX 0.02614 -0.07666 -0.15998 0.03435 -0.07706 15 5YY 0.01564 -0.07670 -0.10928 -0.05711 0.31840 16 5ZZ -0.04178 -0.07672 0.26925 0.02277 -0.24133 17 5XY -0.06648 0.00000 0.06778 0.35738 0.11676 18 5XZ -0.01392 -0.00001 -0.27837 0.12306 -0.18363 19 5YZ -0.24045 -0.00001 -0.05014 -0.10855 0.01453 20 2 C 1S 0.00000 0.00750 0.00343 0.01058 -0.00343 21 2S 0.00000 -0.04872 -0.04899 -0.15124 0.04901 22 2PX -0.14211 0.21599 0.11216 0.33391 0.03702 23 2PY 0.00067 -0.30272 -0.16547 -0.37586 0.22412 24 2PZ -0.37714 -0.08195 0.12130 -0.15705 0.05604 25 3S 0.00005 -0.17500 0.13474 0.41597 -0.13475 26 3PX 0.12120 0.10438 -0.34988 -1.04743 -0.04524 27 3PY -0.00054 -0.14610 0.51220 1.22388 -0.66764 28 3PZ 0.32174 -0.03958 -0.30126 0.47781 -0.16848 29 4XX -0.01789 -0.00969 -0.00585 -0.00819 0.00511 30 4YY 0.00230 -0.02559 -0.01125 -0.03418 0.01318 31 4ZZ 0.01559 0.00445 0.00675 0.01045 -0.00796 32 4XY 0.00744 0.02672 0.01239 0.04338 -0.01108 33 4XZ -0.03102 0.00723 0.00009 0.01143 -0.00722 34 4YZ 0.00958 -0.01013 -0.00858 -0.01531 0.00388 35 3 H 1S 0.13462 0.00148 0.07937 0.19318 -0.06794 36 2S -0.17396 -0.31156 0.27436 0.43754 -0.18358 37 3PX -0.00580 -0.00718 0.01713 -0.00983 0.00112 38 3PY -0.00073 0.00791 -0.01910 0.01562 0.00516 39 3PZ 0.01517 0.00593 -0.00931 0.00415 0.00377 40 4 H 1S -0.15271 0.00147 0.05284 0.19912 -0.07609 41 2S 0.19735 -0.31156 0.06512 0.48434 -0.24806 42 3PX 0.01456 -0.00892 -0.01748 -0.00186 -0.01198 43 3PY -0.00120 0.00834 0.01765 0.00733 0.01710 44 3PZ 0.01127 -0.00027 0.00568 0.00156 -0.00028 45 5 H 1S 0.01809 0.00151 0.06123 0.20504 -0.04964 46 2S -0.02338 -0.31159 0.13095 0.53083 -0.03920 47 3PX 0.00109 -0.00370 -0.00353 -0.00038 0.01586 48 3PY 0.00187 0.01150 0.00683 -0.00534 -0.02721 49 3PZ -0.00030 0.00185 0.00634 -0.00136 -0.00487 50 6 C 1S 0.00000 0.00750 0.00664 -0.00354 0.00888 51 2S 0.00001 -0.04872 -0.09489 0.05062 -0.12693 52 2PX 0.03316 -0.29558 -0.34106 0.12610 -0.27894 53 2PY -0.39662 0.01363 0.02369 0.15316 0.07032 54 2PZ -0.06341 -0.23970 -0.09842 0.13064 -0.34801 55 3S 0.00001 -0.17499 0.26091 -0.13930 0.34912 56 3PX -0.02828 -0.14276 1.04331 -0.40862 0.92599 57 3PY 0.33835 0.00656 -0.06917 -0.40223 -0.19489 58 3PZ 0.05414 -0.11567 0.37416 -0.40655 1.07352 59 4XX -0.00294 -0.02410 -0.01862 0.01090 -0.02848 60 4YY -0.00142 0.00676 0.00592 -0.00511 0.01694 61 4ZZ 0.00436 -0.01349 -0.00733 0.00489 -0.01524 62 4XY 0.03822 0.00164 0.00240 0.00289 0.00310 63 4XZ 0.00229 -0.02895 -0.03107 0.01540 -0.03644 64 4YZ 0.00136 0.00133 0.00009 -0.00532 0.00085 65 7 H 1S 0.13460 0.00147 0.12007 -0.05367 0.17589 66 2S -0.17396 -0.31158 0.26532 -0.05998 0.47581 67 3PX 0.00927 0.01016 0.00890 -0.02388 -0.00883 68 3PY 0.01331 0.00293 0.00129 -0.00023 -0.00374 69 3PZ -0.00117 0.00612 0.01157 -0.01475 -0.00712 70 8 H 1S -0.15271 0.00147 0.11659 -0.08062 0.16781 71 2S 0.19735 -0.31159 0.23740 -0.27280 0.41194 72 3PX -0.01091 0.01025 0.01498 0.02199 0.00486 73 3PY 0.01446 -0.00351 -0.00338 -0.00319 0.00301 74 3PZ 0.00350 0.00564 0.01485 0.01263 0.00168 75 9 H 1S 0.01812 0.00152 0.13827 -0.06548 0.15758 76 2S -0.02335 -0.31155 0.40874 -0.15328 0.33147 77 3PX -0.00066 0.00668 -0.01391 -0.00384 0.01862 78 3PY -0.00029 -0.00066 0.00169 0.00489 0.00048 79 3PZ 0.00207 0.01021 -0.01700 -0.00231 0.01640 80 10 C 1S 0.00000 0.00750 -0.01112 0.00044 0.00340 81 2S 0.00000 -0.04872 0.15897 -0.00625 -0.04867 82 2PX 0.03549 -0.12772 0.22628 -0.05884 0.08829 83 2PY 0.39903 -0.02832 0.06134 0.15913 0.03393 84 2PZ 0.04429 0.35764 -0.49851 0.01455 0.21309 85 3S 0.00002 -0.17503 -0.43724 0.01715 0.13390 86 3PX -0.03030 -0.06175 -0.70065 0.15979 -0.20285 87 3PY -0.34040 -0.01368 -0.18492 -0.42064 -0.08296 88 3PZ -0.03782 0.17263 1.60393 -0.04967 -0.65122 89 4XX 0.00083 0.00105 -0.00890 0.00163 -0.00210 90 4YY -0.00565 0.00654 -0.01526 -0.00112 0.00999 91 4ZZ 0.00481 -0.03842 0.05771 -0.00183 -0.01816 92 4XY -0.03186 -0.00148 0.00318 0.00550 0.00090 93 4XZ 0.00074 0.01868 -0.03142 0.00222 0.00777 94 4YZ 0.02087 0.00414 -0.00647 0.00211 0.00313 95 11 H 1S 0.01812 0.00152 -0.21366 0.01326 0.04912 96 2S -0.02335 -0.31161 -0.54352 0.05992 0.03783 97 3PX -0.00165 0.00039 -0.00249 -0.00202 0.00758 98 3PY 0.00021 0.00091 0.00073 0.00401 0.00381 99 3PZ -0.00143 -0.01218 -0.00186 0.00988 -0.03074 100 12 H 1S 0.13461 0.00148 -0.20884 -0.00777 0.06752 101 2S -0.17397 -0.31159 -0.50559 -0.10637 0.18290 102 3PX 0.00937 0.00571 -0.00079 0.01343 0.00161 103 3PY -0.01267 -0.00238 -0.00144 -0.00059 0.00320 104 3PZ -0.00402 -0.01054 0.00860 -0.02906 0.00550 105 13 H 1S -0.15273 0.00148 -0.20532 0.01920 0.07555 106 2S 0.19735 -0.31159 -0.47766 0.10645 0.24673 107 3PX -0.01019 0.00561 -0.00407 -0.01147 -0.00575 108 3PY -0.01520 0.00406 -0.00083 -0.00213 -0.00616 109 3PZ 0.00238 -0.01006 0.01488 0.01830 0.01908 110 14 C 1S 0.00000 0.00750 0.00105 -0.00748 -0.00885 111 2S 0.00000 -0.04873 -0.01509 0.10688 0.12659 112 2PX 0.07345 0.20728 0.02475 -0.30942 -0.14664 113 2PY -0.00309 0.31741 0.06466 -0.23679 -0.42132 114 2PZ 0.39628 -0.03595 0.16205 0.03348 0.06228 115 3S 0.00001 -0.17497 0.04148 -0.29391 -0.34823 116 3PX -0.06264 0.10016 -0.08112 0.93014 0.51929 117 3PY 0.00261 0.15321 -0.19514 0.79649 1.31635 118 3PZ -0.33808 -0.01743 -0.42648 -0.10785 -0.18770 119 4XX 0.01497 -0.00838 -0.00398 0.00367 0.00749 120 4YY 0.00176 -0.02881 -0.00491 0.02708 0.03419 121 4ZZ -0.01672 0.00637 0.00570 -0.00820 -0.01497 122 4XY -0.00102 -0.02689 -0.00215 0.03163 0.03432 123 4XZ 0.03067 0.00304 -0.00256 -0.00034 -0.00697 124 4YZ 0.01445 0.00466 0.00326 -0.00683 -0.00448 125 15 H 1S 0.01811 0.00151 0.01420 -0.15285 -0.15708 126 2S -0.02335 -0.31154 0.00379 -0.43751 -0.33013 127 3PX 0.00121 -0.00337 -0.00417 -0.00697 0.01314 128 3PY -0.00179 -0.01175 -0.01084 -0.01779 0.02107 129 3PZ -0.00034 0.00012 0.00528 -0.00039 -0.00071 130 16 H 1S 0.13460 0.00147 0.00943 -0.13178 -0.17549 131 2S -0.17394 -0.31157 -0.03409 -0.27124 -0.47513 132 3PX -0.01284 -0.00869 -0.01523 0.01160 -0.00751 133 3PY 0.00008 -0.00846 -0.01517 0.01986 -0.00898 134 3PZ -0.00998 -0.00152 0.00298 0.00045 -0.00282 135 17 H 1S -0.15273 0.00147 0.03592 -0.13772 -0.16729 136 2S 0.19735 -0.31160 0.17519 -0.31809 -0.41061 137 3PX 0.00653 -0.00694 0.01818 0.00294 0.00498 138 3PY 0.00193 -0.00889 0.02437 0.01130 0.00266 139 3PZ -0.01714 0.00469 -0.00680 -0.00153 0.00197 51 52 53 54 55 V V V V V Eigenvalues -- 0.46737 0.46738 0.46738 0.47402 0.56966 1 1 P 1S 0.00000 0.00000 -0.00001 -0.04919 0.00000 2 2S 0.00000 -0.00001 -0.00001 -0.07941 0.00000 3 2PX -0.00699 0.00176 -0.00137 0.00000 0.00000 4 2PY -0.00190 -0.00704 0.00065 -0.00001 0.00000 5 2PZ 0.00117 -0.00098 -0.00716 0.00001 0.00000 6 3S -0.00002 -0.00012 -0.00021 -1.71888 -0.00002 7 3PX 0.00581 -0.00143 0.00111 0.00002 0.00001 8 3PY 0.00154 0.00580 -0.00057 0.00003 0.00002 9 3PZ -0.00098 0.00082 0.00590 -0.00004 0.00000 10 4S -0.00001 0.00046 0.00092 6.73030 -0.00001 11 4PX 1.76866 -0.44968 0.34849 -0.00015 -0.00010 12 4PY 0.48623 1.78578 -0.16351 -0.00030 -0.00009 13 4PZ -0.29522 0.24676 1.81764 0.00005 -0.00009 14 5XX 0.02271 0.00152 0.09540 0.05539 -0.26404 15 5YY -0.18187 0.03151 0.01505 0.05537 0.04187 16 5ZZ 0.15916 -0.03302 -0.11042 0.05539 0.22217 17 5XY -0.05060 -0.20075 -0.00815 0.00000 0.22179 18 5XZ 0.06643 -0.02938 0.17859 -0.00003 0.13538 19 5YZ -0.01451 0.06252 0.01231 -0.00001 0.84420 20 2 C 1S 0.01000 -0.02536 -0.00093 -0.00325 0.00000 21 2S 0.05226 -0.13266 -0.00487 0.04319 -0.00001 22 2PX 0.38762 0.18513 0.11233 -0.18030 -0.08088 23 2PY 0.31454 0.07509 -0.06358 0.25252 -0.02026 24 2PZ -0.03828 -0.04810 0.52151 0.06832 -0.13840 25 3S -0.37541 0.95261 0.03488 -0.46526 0.00002 26 3PX -1.03078 -0.53963 -0.30468 0.89123 0.32278 27 3PY -0.87113 -0.14698 0.17360 -1.24838 0.08072 28 3PZ 0.09744 0.14499 -1.40740 -0.33789 0.55270 29 4XX -0.04324 -0.04090 0.01076 -0.00135 0.04030 30 4YY 0.01676 0.00944 -0.00899 0.00752 -0.01094 31 4ZZ 0.04947 -0.02689 -0.00390 -0.00924 -0.02936 32 4XY 0.00438 -0.04246 0.01595 -0.01490 -0.02958 33 4XZ 0.03444 0.00134 0.01166 -0.00404 0.01027 34 4YZ 0.00126 0.01476 0.06203 0.00565 -0.08652 35 3 H 1S 0.12244 -0.11880 -0.15330 -0.15842 0.02437 36 2S 0.11044 0.19580 -0.36244 -0.48393 0.30018 37 3PX -0.03201 -0.00737 0.01381 -0.00268 0.01763 38 3PY 0.00193 -0.01713 -0.02418 0.00375 0.01687 39 3PZ 0.00118 0.01561 -0.03607 0.00102 0.01697 40 4 H 1S 0.14704 -0.11951 0.12928 -0.15845 -0.03617 41 2S 0.17144 0.19412 0.33877 -0.48404 -0.44121 42 3PX -0.03260 -0.01488 -0.02442 -0.00267 0.00800 43 3PY 0.00574 -0.01536 0.02748 0.00375 -0.01006 44 3PZ 0.01211 -0.01148 -0.02268 0.00102 0.01005 45 5 H 1S -0.09285 -0.20955 0.00757 -0.15841 0.01178 46 2S -0.42373 -0.02938 0.03679 -0.48397 0.14100 47 3PX -0.01028 0.01928 -0.00692 -0.00268 0.01025 48 3PY -0.04437 -0.01859 0.00578 0.00376 0.00216 49 3PZ -0.00285 -0.00665 -0.02777 0.00102 0.03444 50 6 C 1S -0.01718 0.00377 -0.02085 -0.00325 0.00000 51 2S -0.08983 0.01977 -0.10905 0.04319 0.00000 52 2PX 0.21977 -0.06567 -0.25369 0.24664 0.03409 53 2PY 0.15397 0.51380 -0.03094 -0.01140 -0.14988 54 2PZ -0.32219 0.12349 0.23843 0.19990 -0.05055 55 3S 0.64509 -0.14192 0.78314 -0.46528 -0.00004 56 3PX -0.55641 0.16914 0.72960 -1.21925 -0.13600 57 3PY -0.41742 -1.38671 0.08153 0.05626 0.59823 58 3PZ 0.89978 -0.34012 -0.60744 -0.98838 0.20169 59 4XX 0.03968 -0.01029 -0.03448 0.00669 0.03008 60 4YY -0.06366 0.00663 -0.00756 -0.01053 0.00021 61 4ZZ -0.01553 0.01236 -0.00593 0.00078 -0.03029 62 4XY 0.00174 0.00087 -0.00454 -0.00092 -0.04920 63 4XZ 0.00280 -0.00050 0.05505 0.01614 -0.01372 64 4YZ 0.01166 0.06453 -0.00057 -0.00075 -0.07988 65 7 H 1S -0.19515 -0.09996 -0.06745 -0.15842 0.02470 66 2S -0.15193 -0.32109 0.23607 -0.48397 0.30026 67 3PX -0.03422 -0.01757 0.01748 0.00367 -0.00797 68 3PY 0.00204 -0.02971 0.01386 -0.00017 0.01824 69 3PZ -0.00653 -0.02197 -0.01753 0.00298 0.02209 70 8 H 1S -0.12833 0.17570 -0.07257 -0.15843 -0.03636 71 2S 0.01384 0.36289 0.22334 -0.48401 -0.44132 72 3PX -0.02177 0.03265 0.01688 0.00366 -0.00719 73 3PY -0.01658 -0.02799 -0.00952 -0.00017 0.01296 74 3PZ 0.00173 0.01789 -0.02001 0.00298 -0.00687 75 9 H 1S 0.02016 -0.00917 -0.22825 -0.15839 0.01168 76 2S 0.38219 -0.09582 -0.16313 -0.48389 0.14101 77 3PX -0.00588 0.00140 -0.02351 0.00367 0.00005 78 3PY -0.00971 -0.02741 0.00220 -0.00017 0.03531 79 3PZ 0.03728 -0.01175 -0.02701 0.00297 0.00720 80 10 C 1S -0.01332 0.00367 0.02352 -0.00326 0.00000 81 2S -0.06963 0.01918 0.12304 0.04318 -0.00001 82 2PX 0.41390 -0.10316 0.27366 0.10658 0.04530 83 2PY 0.11900 0.52263 -0.00898 0.02359 0.15289 84 2PZ 0.18839 -0.00406 0.04199 -0.29836 0.02830 85 3S 0.50013 -0.13778 -0.88360 -0.46520 0.00005 86 3PX -1.10508 0.27505 -0.76071 -0.52690 -0.18104 87 3PY -0.31846 -1.41175 0.01941 -0.11671 -0.60995 88 3PZ -0.54321 0.02049 -0.05219 1.47499 -0.11301 89 4XX 0.03388 -0.00618 0.06433 -0.00735 0.02421 90 4YY -0.05779 0.02103 0.01787 -0.01040 0.00339 91 4ZZ -0.00673 -0.00641 -0.02808 0.01468 -0.02760 92 4XY -0.00423 -0.03320 0.00019 0.00083 0.00283 93 4XZ -0.02844 0.00549 0.01589 -0.01041 -0.01838 94 4YZ -0.01843 -0.05372 0.00523 -0.00230 -0.09462 95 11 H 1S 0.05924 -0.01025 0.22129 -0.15846 0.01147 96 2S 0.40455 -0.09641 0.09410 -0.48401 0.14086 97 3PX -0.02330 0.00627 0.01021 0.00158 -0.00139 98 3PY -0.00457 -0.02864 0.00287 0.00035 -0.03539 99 3PZ -0.03537 0.00582 -0.02961 -0.00443 -0.00682 100 12 H 1S -0.11380 0.17529 0.09445 -0.15845 0.02497 101 2S -0.02476 0.36406 -0.22071 -0.48400 0.30051 102 3PX -0.02401 0.01772 -0.02052 0.00159 -0.01702 103 3PY -0.01480 -0.02429 0.01405 0.00035 -0.01912 104 3PZ 0.00635 -0.03564 -0.00833 -0.00443 -0.01512 105 13 H 1S -0.18064 -0.10031 0.09961 -0.15844 -0.03646 106 2S -0.19061 -0.31986 -0.20799 -0.48395 -0.44136 107 3PX -0.02963 -0.00458 -0.01974 0.00159 -0.00173 108 3PY -0.00218 -0.03286 -0.01207 0.00035 -0.01329 109 3PZ 0.02188 0.02388 -0.01138 -0.00444 0.00937 110 14 C 1S 0.02049 0.01792 -0.00174 -0.00325 0.00000 111 2S 0.10719 0.09371 -0.00908 0.04316 -0.00001 112 2PX 0.26736 -0.34363 0.12160 -0.17294 0.00145 113 2PY -0.23354 0.18956 -0.01572 -0.26476 0.01725 114 2PZ -0.04312 0.10858 0.52233 0.02995 0.16058 115 3S -0.76972 -0.67303 0.06518 -0.46509 0.00004 116 3PX -0.69092 0.95473 -0.33077 0.85497 -0.00563 117 3PY 0.67784 -0.47045 0.03849 1.30896 -0.06905 118 3PZ 0.11101 -0.29775 -1.40972 -0.14820 -0.64120 119 4XX -0.01835 0.05814 0.00968 -0.00208 0.01582 120 4YY 0.00885 -0.02047 0.00661 0.00932 -0.01019 121 4ZZ 0.05664 0.00355 -0.02029 -0.01031 -0.00564 122 4XY -0.02856 -0.03097 -0.01590 0.01500 -0.01679 123 4XZ 0.02620 -0.02181 0.01148 -0.00170 -0.03479 124 4YZ -0.00215 0.00738 -0.06024 -0.00260 -0.09194 125 15 H 1S 0.01343 0.22892 -0.00064 -0.15844 0.01140 126 2S -0.36304 0.22149 0.03199 -0.48391 0.14085 127 3PX -0.01889 -0.01162 -0.00626 -0.00257 -0.00891 128 3PY 0.02998 -0.03790 -0.00073 -0.00393 -0.00209 129 3PZ 0.00480 0.00067 -0.02842 0.00045 -0.03483 130 16 H 1S 0.18647 0.04342 0.12624 -0.15844 0.02469 131 2S 0.06626 -0.23893 0.34687 -0.48396 0.30028 132 3PX -0.02198 0.02762 -0.02450 -0.00257 0.00735 133 3PY -0.01518 -0.01165 -0.02398 -0.00393 -0.01598 134 3PZ 0.01379 0.00210 -0.02675 0.00045 -0.02391 135 17 H 1S 0.16192 0.04409 -0.15638 -0.15841 -0.03605 136 2S 0.00533 -0.23726 -0.35441 -0.48388 -0.44109 137 3PX -0.02470 0.02203 0.01249 -0.00257 0.00094 138 3PY -0.00900 -0.01041 0.03008 -0.00394 0.01040 139 3PZ -0.00775 -0.01746 -0.03142 0.00045 -0.01256 56 57 58 59 60 V V V V V Eigenvalues -- 0.56967 0.57689 0.57690 0.57691 0.68545 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00001 3 2PX 0.00000 0.00000 0.00001 0.00000 0.02300 4 2PY 0.00000 0.00000 0.00000 0.00000 0.03597 5 2PZ 0.00000 0.00001 0.00000 0.00000 0.00572 6 3S 0.00001 -0.00004 -0.00004 0.00002 0.00004 7 3PX -0.00002 0.00003 -0.00004 0.00000 -0.15649 8 3PY 0.00002 0.00000 -0.00002 0.00003 -0.24477 9 3PZ 0.00000 -0.00003 -0.00001 0.00001 -0.03891 10 4S 0.00003 0.00005 -0.00002 -0.00012 -0.00016 11 4PX 0.00008 -0.00049 0.00038 0.00003 0.61534 12 4PY -0.00011 0.00016 -0.00013 -0.00052 0.96254 13 4PZ -0.00004 0.00058 0.00026 -0.00022 0.15307 14 5XX 0.78281 0.00002 -0.00057 -0.00017 0.01351 15 5YY -0.47292 0.00001 0.00027 0.00016 -0.04407 16 5ZZ -0.30989 -0.00003 0.00030 0.00001 0.03057 17 5XY 0.12751 -0.00008 0.00006 -0.00017 -0.07434 18 5XZ -0.39225 -0.00002 0.00024 0.00005 0.02303 19 5YZ 0.26264 -0.00020 0.00036 -0.00054 0.01477 20 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00090 21 2S 0.00001 -0.00004 0.00000 0.00002 0.08536 22 2PX 0.10601 0.21745 0.23575 -0.01248 -0.22331 23 2PY 0.09611 0.09439 0.19888 -0.08637 -0.21551 24 2PZ -0.07556 0.22440 -0.11307 0.28610 -0.02746 25 3S -0.00006 0.00020 -0.00007 -0.00014 -0.12934 26 3PX -0.42294 -0.62358 -0.67594 0.03588 0.09922 27 3PY -0.38360 -0.27062 -0.57033 0.24763 0.30780 28 3PZ 0.30171 -0.64358 0.32424 -0.82064 0.05753 29 4XX -0.07959 0.01607 -0.02978 0.03875 -0.01215 30 4YY 0.06907 -0.02791 -0.04186 0.01126 -0.07595 31 4ZZ 0.01052 0.01183 0.07164 -0.05002 0.09452 32 4XY 0.00113 -0.02323 -0.04707 0.01967 -0.08838 33 4XZ 0.04401 0.07259 0.01553 0.04885 0.06973 34 4YZ -0.02807 0.03079 -0.00259 0.02843 0.02105 35 3 H 1S 0.02760 -0.13612 0.20834 -0.29085 0.14062 36 2S 0.33609 -0.07117 0.10884 -0.15219 -0.09362 37 3PX -0.02595 -0.03347 -0.03080 0.00194 -0.03344 38 3PY -0.00872 -0.02045 -0.01827 0.00069 -0.02216 39 3PZ 0.00049 -0.02176 0.00006 -0.01672 -0.02403 40 4 H 1S 0.00770 0.31927 0.10913 0.18069 0.33549 41 2S 0.09209 0.16698 0.05666 0.09444 -0.42463 42 3PX -0.02239 -0.01453 -0.02944 0.00925 0.00165 43 3PY -0.01927 -0.00171 -0.02585 0.01705 -0.01684 44 3PZ 0.02222 -0.01081 0.02507 -0.02663 0.04127 45 5 H 1S -0.03531 -0.18320 -0.31748 0.11011 -0.46256 46 2S -0.42822 -0.09560 -0.16560 0.05761 0.92957 47 3PX 0.00132 -0.01610 -0.00924 -0.00752 0.03437 48 3PY -0.01465 -0.00568 -0.01451 0.00772 0.03113 49 3PZ 0.01083 -0.03359 0.00821 -0.04102 -0.01908 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00109 51 2S 0.00001 0.00001 -0.00002 0.00002 0.10261 52 2PX -0.09598 -0.00691 0.08748 0.22964 -0.10415 53 2PY -0.06061 -0.38686 -0.03974 0.02197 -0.28207 54 2PZ 0.11493 -0.01346 -0.11012 -0.28191 0.01596 55 3S -0.00003 -0.00003 0.00016 -0.00007 -0.15550 56 3PX 0.38323 0.01985 -0.25077 -0.65847 0.23568 57 3PY 0.24195 1.10934 0.11405 -0.06307 0.23165 58 3PZ -0.45894 0.03852 0.31602 0.80860 0.10586 59 4XX -0.08720 -0.00271 0.00489 0.01344 0.01356 60 4YY 0.03014 0.01430 -0.02925 -0.08070 -0.05480 61 4ZZ 0.05706 -0.01159 0.02436 0.06727 0.04897 62 4XY -0.02102 0.08102 0.01200 0.00509 -0.11350 63 4XZ 0.03281 0.00912 -0.01476 -0.04128 -0.01742 64 4YZ -0.02895 -0.06114 -0.01289 -0.01363 0.06590 65 7 H 1S 0.02755 0.33838 -0.02590 -0.17691 -0.44717 66 2S 0.33612 0.17670 -0.01350 -0.09268 0.93278 67 3PX 0.02228 -0.00479 -0.01019 -0.03060 0.01979 68 3PY -0.00450 0.02775 0.00629 0.01190 0.03949 69 3PZ -0.01519 0.01516 0.01233 0.03441 -0.02142 70 8 H 1S 0.00741 -0.31925 -0.10912 -0.18062 0.30716 71 2S 0.09195 -0.16664 -0.05730 -0.09425 -0.34698 72 3PX 0.02219 0.00715 -0.01230 -0.02872 -0.03093 73 3PY 0.01865 0.03160 -0.00438 -0.01591 0.00090 74 3PZ -0.02288 -0.01424 0.01243 0.03043 0.02910 75 9 H 1S -0.03497 -0.01914 0.13510 0.35768 0.15631 76 2S -0.42803 -0.01005 0.07095 0.18691 -0.09137 77 3PX -0.00186 -0.00032 -0.00331 -0.00837 0.00312 78 3PY 0.01274 0.05470 0.00981 -0.00249 -0.04233 79 3PZ -0.01297 0.00306 0.00771 0.01829 -0.01341 80 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00027 81 2S 0.00001 0.00004 0.00000 -0.00002 0.02560 82 2PX -0.14560 0.01590 -0.12488 -0.34491 -0.17006 83 2PY 0.05205 0.17059 -0.32190 0.13537 -0.27722 84 2PZ -0.04789 0.01916 -0.07010 -0.11246 -0.06654 85 3S -0.00001 -0.00025 0.00000 0.00010 -0.03888 86 3PX 0.58096 -0.04561 0.35789 0.98911 0.15948 87 3PY -0.20796 -0.48917 0.92307 -0.38804 0.23825 88 3PZ 0.19107 -0.05480 0.20104 0.32256 0.01178 89 4XX -0.07371 0.00433 -0.02478 -0.05931 0.05227 90 4YY 0.03113 -0.00481 0.03152 0.08077 -0.07607 91 4ZZ 0.04258 0.00049 -0.00675 -0.02147 0.02573 92 4XY -0.00579 -0.04523 0.08602 -0.03356 -0.13816 93 4XZ 0.06056 -0.00075 -0.01166 -0.04974 0.03602 94 4YZ -0.03205 -0.00542 0.01249 0.00435 -0.01144 95 11 H 1S -0.03537 0.01910 -0.13503 -0.35761 0.28170 96 2S -0.42825 0.00987 -0.07029 -0.18673 -0.43447 97 3PX 0.00595 -0.00059 0.00564 0.01701 0.02372 98 3PY -0.01257 -0.02106 0.04751 -0.01974 -0.04366 99 3PZ 0.01185 -0.00217 0.00782 0.00994 0.00833 100 12 H 1S 0.02763 0.13607 -0.20840 0.29073 0.23850 101 2S 0.33615 0.07099 -0.10886 0.15164 -0.36157 102 3PX 0.02663 -0.01023 0.02468 0.03824 -0.04832 103 3PY 0.00622 -0.01509 0.02854 0.00408 -0.00386 104 3PZ 0.00160 -0.00693 0.01424 0.00958 -0.01461 105 13 H 1S 0.00775 -0.15517 0.34337 0.06683 -0.51623 106 2S 0.09214 -0.08113 0.17910 0.03518 0.91937 107 3PX 0.03201 0.00614 0.00648 0.04643 0.02243 108 3PY -0.01677 -0.01413 0.01884 -0.02424 0.04514 109 3PZ 0.00780 0.00343 -0.00140 0.01364 0.00791 110 14 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00226 111 2S 0.00000 0.00000 -0.00002 -0.00003 -0.21342 112 2PX 0.13560 -0.22661 -0.19824 0.12774 -0.07005 113 2PY -0.08760 0.12194 0.16271 -0.07115 -0.11302 114 2PZ 0.00852 -0.22993 0.29333 0.10818 -0.06302 115 3S -0.00001 0.00004 0.00002 0.00018 0.32348 116 3PX -0.54130 0.64982 0.56849 -0.36633 0.27446 117 3PY 0.34975 -0.34981 -0.46667 0.20397 0.42490 118 3PZ -0.03384 0.65936 -0.84136 -0.31013 0.01585 119 4XX -0.08679 -0.01769 0.04988 0.00719 0.01398 120 4YY 0.06739 0.01839 0.03949 -0.01141 -0.01349 121 4ZZ 0.01940 -0.00069 -0.08937 0.00422 -0.01656 122 4XY -0.02764 -0.01253 -0.05099 0.00882 -0.03180 123 4XZ 0.02661 -0.08095 0.01075 0.04215 0.02692 124 4YZ -0.02076 0.03584 0.00287 -0.01891 -0.00167 125 15 H 1S -0.03506 0.18322 0.31752 -0.11013 0.02445 126 2S -0.42808 0.09580 0.16612 -0.05739 -0.40348 127 3PX -0.00541 0.01727 0.00294 -0.01033 -0.01740 128 3PY 0.01450 -0.01037 -0.01121 0.00622 0.00285 129 3PZ -0.00973 0.03578 -0.03406 -0.02132 -0.00652 130 16 H 1S 0.02767 -0.33836 0.02596 0.17693 0.06801 131 2S 0.33618 -0.17689 0.01354 0.09216 -0.47747 132 3PX -0.02296 0.01468 0.02951 -0.01129 0.01272 133 3PY 0.00700 -0.00243 -0.02427 0.00417 -0.01486 134 3PZ 0.01310 0.01209 -0.04010 -0.00168 0.00698 135 17 H 1S 0.00737 0.15520 -0.34344 -0.06681 -0.12645 136 2S 0.09192 0.08115 -0.17972 -0.03461 -0.14766 137 3PX -0.03181 0.03484 0.02600 -0.01603 -0.00638 138 3PY 0.01738 -0.02315 -0.01250 0.01060 -0.00499 139 3PZ -0.00713 0.01993 -0.01234 -0.00889 0.00085 61 62 63 64 65 V V V V V Eigenvalues -- 0.68545 0.68546 0.69735 0.69735 0.69736 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 -0.00002 0.00000 -0.00001 -0.00001 3 2PX 0.03190 -0.01760 -0.00001 -0.00001 0.00002 4 2PY -0.02315 0.00505 -0.00002 0.00001 0.00001 5 2PZ 0.01739 0.03900 -0.00001 -0.00002 0.00000 6 3S 0.00000 -0.00009 -0.00003 -0.00002 -0.00004 7 3PX -0.21702 0.11972 0.00006 0.00005 -0.00008 8 3PY 0.15755 -0.03435 0.00007 -0.00003 -0.00006 9 3PZ -0.11831 -0.26534 0.00003 0.00009 0.00000 10 4S 0.00003 0.00034 0.00012 0.00000 0.00011 11 4PX 0.85334 -0.47066 -0.00031 -0.00012 0.00003 12 4PY -0.61956 0.13510 0.00002 -0.00003 0.00034 13 4PZ 0.46523 1.04330 0.00006 -0.00011 0.00015 14 5XX 0.02788 0.02763 -0.00003 -0.00006 0.00001 15 5YY -0.04342 0.04824 0.00000 -0.00002 -0.00010 16 5ZZ 0.01553 -0.07589 0.00002 0.00006 0.00008 17 5XY 0.04178 -0.02015 0.00012 -0.00008 0.00004 18 5XZ 0.06598 0.04209 -0.00003 -0.00012 0.00003 19 5YZ -0.01705 0.01600 -0.00003 0.00002 -0.00003 20 2 C 1S -0.00177 0.00121 0.00000 0.00000 0.00000 21 2S -0.16665 0.11381 -0.00011 0.00006 -0.00009 22 2PX -0.15904 0.07633 0.11547 0.40898 0.17210 23 2PY 0.05620 0.04521 0.18049 0.28529 0.01326 24 2PZ -0.16820 -0.27932 -0.36152 0.02395 0.40544 25 3S 0.25262 -0.17259 0.00041 -0.00021 0.00037 26 3PX 0.30944 -0.18432 -0.25379 -0.89877 -0.37842 27 3PY -0.29286 0.12919 -0.39646 -0.62708 -0.02902 28 3PZ 0.07597 0.28157 0.79459 -0.05257 -0.89104 29 4XX 0.03415 0.06875 0.02203 -0.04581 -0.05683 30 4YY -0.03400 0.04177 0.06002 0.10736 0.01331 31 4ZZ -0.01269 -0.10195 -0.08206 -0.06155 0.04352 32 4XY 0.00293 0.02856 0.02833 0.07385 0.02313 33 4XZ 0.09689 0.07818 0.06885 -0.03573 -0.09977 34 4YZ 0.02852 0.04185 -0.01535 -0.00031 0.01625 35 3 H 1S -0.24356 -0.43944 -0.30887 -0.10720 0.25397 36 2S 0.13069 0.93882 0.94671 0.32869 -0.77836 37 3PX -0.02597 -0.00850 -0.01722 -0.00044 0.02293 38 3PY -0.01132 -0.01789 0.00521 0.00516 0.00103 39 3PZ 0.00694 0.04393 0.04588 0.01817 -0.03417 40 4 H 1S 0.32006 0.23934 0.11383 -0.25423 -0.30619 41 2S -0.82574 -0.21282 -0.34901 0.77914 0.93866 42 3PX 0.02749 0.03397 0.01787 -0.02830 -0.04283 43 3PY 0.01614 0.02067 0.00000 0.01193 0.00538 44 3PZ 0.02486 -0.01249 0.00637 -0.02781 -0.02323 45 5 H 1S -0.10297 0.21825 0.19518 0.36133 0.05239 46 2S -0.10808 -0.17729 -0.59809 -1.10752 -0.16063 47 3PX -0.01136 -0.01903 -0.01507 -0.02231 -0.00160 48 3PY 0.00760 -0.01061 -0.02772 -0.05272 -0.00806 49 3PZ -0.02991 -0.03591 -0.00711 0.00665 0.00679 50 6 C 1S 0.00197 0.00058 0.00001 0.00000 0.00000 51 2S 0.18582 0.05437 -0.00012 -0.00011 0.00004 52 2PX -0.11286 0.17578 -0.30590 0.17178 -0.01009 53 2PY 0.17321 -0.04103 -0.13660 -0.22210 -0.49154 54 2PZ -0.02590 -0.27025 0.36969 -0.22424 -0.01562 55 3S -0.28175 -0.08230 0.00021 0.00035 -0.00018 56 3PX 0.36251 -0.07053 0.67234 -0.37747 0.02212 57 3PY -0.15875 0.03120 0.30025 0.48811 1.08021 58 3PZ 0.23846 0.29205 -0.81257 0.49292 0.03429 59 4XX 0.01370 -0.00483 -0.05017 0.02941 0.00045 60 4YY -0.01540 0.12202 -0.07798 0.04004 -0.00864 61 4ZZ 0.01569 -0.11310 0.12815 -0.06946 0.00819 62 4XY 0.07083 -0.03330 -0.02598 -0.06607 -0.13238 63 4XZ 0.01817 0.06585 -0.02638 0.00838 -0.01128 64 4YZ -0.04886 0.03821 -0.01610 0.01421 0.00794 65 7 H 1S 0.21221 0.16498 -0.24863 -0.05551 -0.32631 66 2S -0.04480 -0.18761 0.76216 0.17005 1.00008 67 3PX -0.01938 0.01998 0.02032 0.00809 0.03669 68 3PY -0.00086 -0.03245 0.03438 0.00484 0.03711 69 3PZ 0.01184 -0.03134 0.00732 -0.00291 -0.00325 70 8 H 1S -0.25442 0.33636 -0.11391 0.25411 0.30636 71 2S 0.74694 -0.47851 0.34919 -0.77898 -0.93884 72 3PX 0.01266 0.00723 0.00767 -0.02407 -0.03612 73 3PY -0.02385 0.04550 -0.01796 0.03288 0.03229 74 3PZ -0.02289 -0.01345 0.00346 0.00048 0.00892 75 9 H 1S 0.07174 -0.49261 0.36269 -0.19851 0.01991 76 2S 0.19351 0.92821 -1.11182 0.60840 -0.06097 77 3PX -0.00723 -0.02962 0.01021 -0.00544 0.00067 78 3PY 0.02671 -0.01319 0.00064 -0.00999 -0.00804 79 3PZ 0.00026 0.03952 -0.05693 0.03044 -0.00372 80 10 C 1S -0.00039 -0.00227 0.00000 0.00001 0.00000 81 2S -0.03738 -0.21449 -0.00004 0.00005 -0.00001 82 2PX -0.25891 0.06942 0.46233 -0.24693 0.01920 83 2PY 0.17662 -0.05396 -0.20300 -0.31693 0.40811 84 2PZ -0.10205 -0.11480 0.14914 -0.11317 0.03928 85 3S 0.05661 0.32525 -0.00003 -0.00026 -0.00012 86 3PX 0.19584 -0.19195 -1.01609 0.54278 -0.04229 87 3PY -0.15427 0.01612 0.44619 0.69651 -0.89707 88 3PZ 0.15137 0.46990 -0.32767 0.24888 -0.08624 89 4XX 0.07556 -0.00312 -0.01535 0.01089 -0.00330 90 4YY -0.10948 0.01844 0.07336 -0.04947 0.01313 91 4ZZ 0.03111 -0.03146 -0.05802 0.03857 -0.00983 92 4XY 0.08189 -0.03198 -0.04141 -0.08039 0.09865 93 4XZ 0.08364 0.00530 -0.10717 0.05023 0.00238 94 4YZ -0.00888 0.00364 0.03477 0.03361 -0.04967 95 11 H 1S 0.43576 -0.05420 -0.36276 0.19839 -0.01974 96 2S -0.80286 -0.27175 1.11185 -0.60820 0.06060 97 3PX 0.04003 0.00838 -0.03815 0.02102 -0.00216 98 3PY 0.02599 -0.00933 -0.00251 -0.01034 0.00601 99 3PZ 0.01894 -0.00537 -0.04356 0.02297 -0.00192 100 12 H 1S -0.45409 0.09579 0.30883 0.10740 -0.25380 101 2S 0.70696 -0.52629 -0.94664 -0.32902 0.77808 102 3PX 0.00210 -0.00894 -0.02249 -0.01450 0.02934 103 3PY -0.04760 0.01773 0.03941 0.00966 -0.02583 104 3PZ -0.00824 -0.00810 0.02041 0.00439 -0.01237 105 13 H 1S 0.01238 -0.07550 0.05396 -0.30584 0.27353 106 2S -0.08423 -0.23563 -0.16528 0.93761 -0.83860 107 3PX -0.04306 0.00763 0.00292 0.02431 -0.02959 108 3PY 0.02331 -0.00739 -0.01155 0.04023 -0.03113 109 3PZ -0.01469 -0.00567 0.00454 -0.01320 0.00940 110 14 C 1S 0.00019 0.00050 0.00000 0.00000 0.00000 111 2S 0.01817 0.04600 0.00006 -0.00004 -0.00010 112 2PX -0.25652 0.11294 -0.27162 -0.33349 -0.18192 113 2PY 0.16533 -0.07473 0.15980 0.25332 0.07014 114 2PZ -0.13297 -0.29813 -0.15696 0.31411 -0.42893 115 3S -0.02743 -0.06992 -0.00024 0.00020 0.00018 116 3PX 0.19876 -0.14183 0.59709 0.73292 0.39985 117 3PY -0.16801 -0.00788 -0.35118 -0.55688 -0.15411 118 3PZ 0.11548 0.26023 0.34496 -0.69026 0.94264 119 4XX 0.01593 0.07730 0.04345 0.00544 0.05970 120 4YY -0.05791 0.05854 -0.05534 -0.09791 -0.01790 121 4ZZ 0.04335 -0.13237 0.01188 0.09247 -0.04180 122 4XY 0.05335 -0.06416 0.03915 0.07257 0.01051 123 4XZ 0.13106 0.06121 0.06464 -0.02303 0.10872 124 4YZ -0.05595 -0.00367 -0.00335 -0.04752 0.02550 125 15 H 1S -0.40455 0.32867 -0.19495 -0.36132 -0.05250 126 2S 0.71742 -0.47946 0.59777 1.10753 0.16087 127 3PX 0.02134 -0.03133 0.01136 0.02622 0.00156 128 3PY -0.02193 0.02201 -0.02690 -0.05113 -0.00687 129 3PZ -0.04117 -0.03016 -0.01295 -0.00556 -0.00879 130 16 H 1S 0.48547 0.17880 0.24866 0.05538 0.32628 131 2S -0.79291 -0.22527 -0.76224 -0.16986 -1.00008 132 3PX 0.02090 0.03712 0.02950 0.00205 0.04533 133 3PY -0.00310 -0.02342 0.00666 0.00510 0.00343 134 3PZ 0.04474 -0.02356 0.02601 0.01158 0.02566 135 17 H 1S -0.07799 -0.50005 -0.05378 0.30601 -0.27371 136 2S 0.16303 0.92668 0.16487 -0.93786 0.83878 137 3PX -0.04338 -0.00261 -0.00694 0.01337 -0.02420 138 3PY 0.02772 0.00427 0.00031 0.01440 -0.00532 139 3PZ -0.00481 0.05094 0.00654 -0.04523 0.03668 66 67 68 69 70 V V V V V Eigenvalues -- 0.71102 0.71618 0.71618 0.71619 0.74108 1 1 P 1S -0.00984 0.00000 0.00000 0.00000 0.00000 2 2S -0.07667 -0.00001 0.00000 0.00001 0.00000 3 2PX 0.00000 0.00728 -0.02511 -0.00707 0.00000 4 2PY 0.00000 0.02583 0.00799 -0.00179 0.00000 5 2PZ -0.00001 0.00375 -0.00626 0.02609 0.00000 6 3S -0.50983 -0.00007 0.00001 0.00005 0.00002 7 3PX -0.00003 0.00860 -0.02958 -0.00835 0.00000 8 3PY -0.00002 0.03035 0.00943 -0.00211 0.00001 9 3PZ 0.00005 0.00439 -0.00733 0.03069 0.00001 10 4S 1.85766 0.00025 -0.00007 -0.00026 -0.00005 11 4PX 0.00014 -0.21513 0.74132 0.20879 -0.00004 12 4PY 0.00011 -0.76190 -0.23604 0.05277 -0.00002 13 4PZ -0.00014 -0.11042 0.18459 -0.76992 -0.00002 14 5XX -0.03916 0.06516 -0.17024 0.22671 0.09957 15 5YY -0.03915 -0.17483 0.44025 0.27795 -0.05829 16 5ZZ -0.03921 0.10966 -0.27001 -0.50465 -0.04128 17 5XY 0.00005 -0.59274 -0.15830 -0.03492 0.01198 18 5XZ -0.00002 0.07326 -0.41860 0.38252 -0.04991 19 5YZ -0.00001 0.14410 0.10604 0.07445 0.01846 20 2 C 1S 0.02751 0.01669 0.01868 0.00796 0.00000 21 2S -0.64710 0.19946 0.22345 0.09527 -0.00003 22 2PX -0.11801 0.21919 0.36400 0.14228 -0.24447 23 2PY 0.16520 -0.43549 -0.41328 -0.15753 -0.20704 24 2PZ 0.04477 -0.10640 -0.08179 -0.13730 0.12041 25 3S 1.15117 -1.07219 -1.20094 -0.51182 0.00008 26 3PX 0.34336 -0.02752 -0.49309 -0.15997 0.39711 27 3PY -0.48088 0.53928 0.31340 0.06124 0.33633 28 3PZ -0.13022 0.10102 -0.03236 0.38578 -0.19555 29 4XX -0.00779 -0.01556 0.01732 -0.00291 -0.03395 30 4YY -0.04018 0.05532 0.02127 0.00060 -0.06829 31 4ZZ 0.02104 -0.03334 -0.03140 0.00538 0.10224 32 4XY 0.05438 -0.03965 -0.06938 -0.02516 -0.06855 33 4XZ 0.01473 -0.01466 -0.00561 -0.02951 0.01673 34 4YZ -0.02064 0.02155 0.01409 0.02458 -0.00227 35 3 H 1S 0.24604 -0.16500 -0.16956 0.06429 0.27893 36 2S -0.61994 0.37747 0.41681 0.12732 -0.56634 37 3PX 0.00744 0.00621 -0.00733 -0.00752 -0.01678 38 3PY 0.01515 -0.00867 -0.01685 0.00347 -0.01109 39 3PZ -0.04098 0.02227 0.02014 0.01580 -0.03597 40 4 H 1S 0.24596 -0.19753 -0.05610 -0.13407 0.14113 41 2S -0.61982 0.38930 0.37511 0.20072 -0.28663 42 3PX 0.02815 -0.00518 -0.02209 -0.00617 -0.01029 43 3PY 0.00997 -0.00852 -0.00376 -0.01329 -0.02088 44 3PZ 0.03274 -0.02219 -0.01878 -0.00313 0.03347 45 5 H 1S 0.24583 -0.02937 -0.21345 -0.11737 -0.41999 46 2S -0.61954 0.32729 0.43348 0.19429 0.85285 47 3PX -0.03389 0.01686 0.02275 0.01374 0.02707 48 3PY -0.02750 0.02104 0.00815 0.00033 0.03197 49 3PZ 0.00759 -0.00163 -0.01149 0.00608 0.00251 50 6 C 1S 0.02751 0.00688 -0.02302 0.01067 0.00000 51 2S -0.64709 0.08220 -0.27521 0.12767 0.00009 52 2PX 0.16140 -0.16438 0.55219 -0.18941 0.21093 53 2PY -0.00740 -0.08564 -0.04983 0.01612 0.08577 54 2PZ 0.13082 -0.12542 0.39757 -0.26690 -0.25544 55 3S 1.15118 -0.44208 1.47917 -0.68592 -0.00026 56 3PX -0.46975 0.17412 -0.59200 0.01463 -0.34262 57 3PY 0.02152 0.35541 0.12241 -0.02975 -0.13933 58 3PZ -0.38073 0.11071 -0.28425 0.45405 0.41485 59 4XX -0.03711 0.01417 -0.04945 -0.00288 -0.00736 60 4YY 0.02571 -0.01209 0.03864 -0.02953 0.10235 61 4ZZ -0.01553 0.00057 0.00195 0.03652 -0.09499 62 4XY 0.00335 0.03046 0.01395 -0.00201 0.01433 63 4XZ -0.05894 0.02540 -0.07696 0.03670 0.05061 64 4YZ 0.00272 0.00992 0.00529 -0.00506 0.00501 65 7 H 1S 0.24592 0.06489 0.18802 -0.14355 0.27884 66 2S -0.61980 0.10661 -0.50583 0.25577 -0.56620 67 3PX -0.01420 0.00925 -0.00950 -0.00627 0.00353 68 3PY -0.03969 0.01287 -0.02670 0.01629 -0.03708 69 3PZ 0.01367 0.00499 0.01676 -0.00256 -0.01763 70 8 H 1S 0.24593 -0.15592 0.12102 -0.14551 0.14103 71 2S -0.61973 0.18813 -0.48118 0.25606 -0.28633 72 3PX -0.01527 -0.00222 -0.01380 -0.00594 0.01351 73 3PY 0.03682 -0.00190 0.02710 -0.01577 0.03256 74 3PZ 0.01934 -0.01384 0.01536 -0.00510 -0.02047 75 9 H 1S 0.24596 -0.07059 0.23175 0.03831 -0.42003 76 2S -0.61974 0.15631 -0.52229 0.18827 0.85286 77 3PX 0.02715 -0.00797 0.02588 -0.00400 -0.01703 78 3PY 0.00296 0.01006 0.00498 -0.00144 0.00452 79 3PZ -0.03490 0.00633 -0.01874 0.02007 0.03810 80 10 C 1S 0.02751 0.00083 -0.00189 -0.02620 0.00000 81 2S -0.64709 0.00978 -0.02263 -0.31337 0.00003 82 2PX 0.06974 -0.03297 0.10601 0.25286 0.31768 83 2PY 0.01547 -0.09360 -0.02470 0.05683 -0.06735 84 2PZ -0.19524 0.00673 -0.02375 -0.73036 0.10817 85 3S 1.15121 -0.05284 0.12176 1.68419 -0.00006 86 3PX -0.20297 0.10466 -0.35779 -0.21782 -0.51602 87 3PY -0.04504 0.35963 0.10889 -0.05130 0.10939 88 3PZ 0.56815 0.04148 -0.06292 0.69747 -0.17572 89 4XX 0.01409 0.00090 -0.00591 0.03199 -0.06787 90 4YY 0.02527 0.00539 -0.00552 0.04902 0.10032 91 4ZZ -0.06628 -0.00597 0.01071 -0.09109 -0.03245 92 4XY -0.00302 0.02238 0.00424 -0.00416 -0.02111 93 4XZ 0.03802 -0.00831 0.03264 0.05492 -0.06932 94 4YZ 0.00843 -0.02502 -0.00879 0.01261 0.01004 95 11 H 1S 0.24599 -0.04504 0.14202 0.19485 -0.42007 96 2S -0.61981 0.03250 -0.08821 -0.56909 0.85302 97 3PX 0.04139 -0.00155 0.00342 0.03602 -0.03393 98 3PY -0.00059 0.01031 0.00411 -0.00011 -0.00629 99 3PZ 0.01581 0.00414 -0.01116 0.00975 -0.02390 100 12 H 1S 0.24597 -0.09756 -0.08234 0.20938 0.27891 101 2S -0.61974 0.05137 -0.00530 -0.57436 -0.56634 102 3PX -0.02174 0.00312 -0.01148 -0.01572 0.00972 103 3PY 0.03844 0.00434 0.00013 0.03272 0.03755 104 3PZ -0.00366 0.01048 0.00508 -0.00756 0.01394 105 13 H 1S 0.24592 0.12328 -0.01514 0.21147 0.14114 106 2S -0.61968 -0.03010 -0.03062 -0.57504 -0.28662 107 3PX -0.02065 0.00391 -0.01129 -0.01479 0.02420 108 3PY -0.03807 0.00598 0.00234 -0.03156 -0.03126 109 3PZ -0.00933 -0.01065 -0.00121 -0.01253 0.00996 110 14 C 1S 0.02751 -0.02439 0.00622 0.00757 0.00000 111 2S -0.64705 -0.29172 0.07447 0.09059 0.00008 112 2PX -0.11311 -0.36991 0.17720 0.13184 -0.28421 113 2PY -0.17319 -0.61858 0.10592 0.16991 0.18871 114 2PZ 0.01970 0.04622 0.00695 -0.11143 0.02685 115 3S 1.15095 1.56759 -0.40013 -0.48667 -0.00015 116 3PX 0.32930 0.28209 -0.39502 -0.15411 0.46161 117 3PY 0.50426 0.63559 0.04051 -0.11093 -0.30653 118 3PZ -0.05723 0.02087 -0.07862 0.37217 -0.04360 119 4XX -0.00514 0.00687 0.02135 -0.00398 -0.01694 120 4YY -0.04672 -0.06571 -0.01132 0.00708 -0.06055 121 4ZZ 0.02494 0.04945 -0.00763 -0.00018 0.07750 122 4XY -0.05472 -0.07128 0.03571 0.02791 0.06014 123 4XZ 0.00618 0.00474 0.00896 -0.02465 0.06524 124 4YZ 0.00950 0.00768 -0.00022 -0.02484 -0.03625 125 15 H 1S 0.24585 0.14507 -0.16051 -0.11583 -0.42001 126 2S -0.61964 -0.51635 0.17743 0.18671 0.85286 127 3PX -0.03463 -0.02749 0.00931 0.01334 0.02388 128 3PY 0.02512 0.01990 0.00641 -0.00048 -0.03020 129 3PZ 0.01151 0.01075 -0.00784 0.00614 -0.01671 130 16 H 1S 0.24584 0.19784 0.06394 -0.13024 0.27885 131 2S -0.61954 -0.53591 0.09421 0.19159 -0.56622 132 3PX 0.02848 0.01702 -0.01540 -0.00632 0.00353 133 3PY -0.01390 -0.01310 -0.00161 0.01320 0.01063 134 3PZ 0.03096 0.02728 -0.00350 -0.00069 0.03966 135 17 H 1S 0.24601 0.23023 -0.04973 0.06808 0.14106 136 2S -0.61989 -0.54747 0.13662 0.11835 -0.28643 137 3PX 0.00777 -0.00057 -0.00975 -0.00744 -0.02741 138 3PY -0.00873 -0.01192 0.00821 -0.00614 0.01958 139 3PZ -0.04275 -0.03208 0.00560 0.01456 -0.02296 71 72 73 74 75 V V V V V Eigenvalues -- 0.74108 0.81611 0.81612 0.81613 1.09566 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00001 3 2PX 0.00000 0.01532 -0.00276 0.00062 -0.04631 4 2PY 0.00000 -0.00276 -0.01533 -0.00025 -0.00340 5 2PZ 0.00000 0.00065 0.00014 -0.01556 0.00408 6 3S -0.00001 0.00000 0.00000 0.00000 0.00005 7 3PX 0.00001 0.07557 -0.01364 0.00304 0.41374 8 3PY 0.00000 -0.01360 -0.07563 -0.00126 0.03040 9 3PZ 0.00000 0.00322 0.00070 -0.07677 -0.03646 10 4S 0.00002 0.00004 -0.00002 0.00006 -0.00038 11 4PX 0.00004 -0.85001 0.15338 -0.03430 0.99341 12 4PY 0.00002 0.15291 0.85058 0.01412 0.07315 13 4PZ -0.00002 -0.03624 -0.00786 0.86351 -0.08730 14 5XX -0.01960 0.11341 -0.01362 -0.23568 -0.05492 15 5YY -0.00246 -0.45308 0.13418 -0.14562 0.32327 16 5ZZ 0.02206 0.33966 -0.12056 0.38130 -0.26836 17 5XY 0.02907 0.09087 0.53978 0.07987 0.02462 18 5XZ 0.01021 0.30313 0.02466 -0.41528 -0.15461 19 5YZ 0.10698 -0.09346 -0.13191 -0.06560 0.04325 20 2 C 1S 0.00000 -0.04263 -0.04202 -0.01549 0.06168 21 2S -0.00001 0.76338 0.75246 0.27741 0.82841 22 2PX 0.14027 -0.02609 0.00796 -0.00015 -0.16475 23 2PY 0.01574 0.00127 0.02500 -0.00094 0.00252 24 2PZ 0.31173 -0.00229 -0.00130 0.02894 0.01737 25 3S 0.00002 -1.29214 -1.27372 -0.46959 -2.16318 26 3PX -0.22785 -0.15252 -0.31579 -0.10124 0.36766 27 3PY -0.02558 0.38699 0.26465 0.14752 -0.06252 28 3PZ -0.50634 0.11772 0.11137 -0.10355 -0.05004 29 4XX -0.04852 -0.01416 0.02098 -0.01016 0.00046 30 4YY 0.01769 0.00952 0.00253 0.00711 0.07938 31 4ZZ 0.03083 0.00930 -0.01892 0.00475 0.05705 32 4XY 0.00993 -0.01287 -0.00244 -0.01239 -0.03476 33 4XZ -0.10797 0.01149 -0.01393 -0.00855 0.01892 34 4YZ -0.04074 0.01376 0.00359 -0.02698 0.02305 35 3 H 1S 0.32395 -0.28149 -0.28186 -0.09330 0.24112 36 2S -0.65779 0.66711 0.66043 0.23659 0.12038 37 3PX 0.03084 -0.01684 -0.01359 0.00320 0.00434 38 3PY 0.01753 -0.00789 0.00044 -0.01033 0.00682 39 3PZ -0.02139 0.04051 0.04389 0.01288 -0.00790 40 4 H 1S -0.40348 -0.27600 -0.28141 -0.10969 0.25720 41 2S 0.81931 0.66355 0.66017 0.24721 -0.00577 42 3PX -0.03686 -0.03048 -0.03391 -0.01981 0.00217 43 3PY -0.00868 -0.00772 0.00523 0.00511 0.02453 44 3PZ -0.01783 -0.02902 -0.03021 -0.00646 0.01813 45 5 H 1S 0.07956 -0.28854 -0.27067 -0.10445 0.18469 46 2S -0.16157 0.67175 0.65322 0.24384 0.56436 47 3PX 0.00602 0.02108 0.03074 0.00960 0.06161 48 3PY -0.00884 0.04283 0.02760 0.01473 -0.04167 49 3PZ 0.03923 -0.00483 -0.00686 0.00406 -0.01928 50 6 C 1S 0.00000 0.04922 -0.00599 -0.03694 -0.08393 51 2S -0.00004 -0.88135 0.10722 0.66154 -1.12718 52 2PX -0.04482 -0.02443 0.00467 -0.00448 -0.17331 53 2PY 0.33111 0.00499 0.02892 0.00064 -0.01051 54 2PZ 0.07412 0.00232 -0.00070 0.02666 -0.00132 55 3S 0.00011 1.49183 -0.18150 -1.11984 2.94352 56 3PX 0.07280 -0.32327 0.03098 0.35481 0.42018 57 3PY -0.53787 -0.00410 -0.14459 -0.01845 0.01726 58 3PZ -0.12038 -0.37102 0.04720 0.13886 0.06471 59 4XX -0.00123 0.00680 -0.00375 0.02525 -0.04559 60 4YY -0.00805 -0.00816 0.00814 -0.02299 -0.06487 61 4ZZ 0.00927 -0.00402 -0.00374 0.00179 -0.07580 62 4XY 0.10508 0.00267 0.00370 0.00156 0.00538 63 4XZ -0.00064 -0.02165 0.00541 -0.00502 -0.06482 64 4YZ -0.06847 -0.00695 -0.03177 -0.00526 0.00335 65 7 H 1S 0.32397 0.32436 -0.03022 -0.24758 -0.33017 66 2S -0.65793 -0.76986 0.08764 0.58050 -0.14758 67 3PX -0.03032 -0.02691 -0.00740 0.02063 0.00293 68 3PY -0.01561 -0.04222 0.00617 0.03471 0.01271 69 3PZ 0.02353 0.01016 -0.00693 0.00051 -0.00991 70 8 H 1S -0.40352 0.32113 -0.04716 -0.24916 -0.32548 71 2S 0.81941 -0.76777 0.09866 0.58157 -0.18437 72 3PX 0.02767 -0.02418 0.01306 0.02347 0.00715 73 3PY -0.02475 0.03981 -0.00362 -0.03366 -0.00857 74 3PZ -0.01936 0.01809 0.00198 -0.00367 -0.00664 75 9 H 1S 0.07958 0.33131 -0.04145 -0.23639 -0.27369 76 2S -0.16158 -0.77429 0.09497 0.57319 -0.59163 77 3PX 0.00265 0.01416 -0.00070 -0.02256 0.06698 78 3PY 0.04036 0.00516 0.00511 -0.00192 -0.00079 79 3PZ -0.00416 -0.05219 0.00775 0.02882 0.02718 80 10 C 1S 0.00000 0.01715 -0.00873 0.05876 -0.04951 81 2S -0.00003 -0.30707 0.15635 -1.05220 -0.66494 82 2PX -0.05520 -0.02819 0.00490 0.00109 -0.15954 83 2PY -0.33459 0.00535 0.02881 0.00098 -0.01247 84 2PZ -0.04626 -0.00307 0.00068 0.02299 0.02681 85 3S 0.00010 0.51972 -0.26462 1.78105 1.73640 86 3PX 0.08965 0.07181 0.01002 -0.23424 0.33581 87 3PY 0.54351 -0.04108 -0.13407 -0.05556 0.02908 88 3PZ 0.07512 0.20207 -0.09853 0.52755 -0.10779 89 4XX 0.01600 0.03060 -0.00581 -0.00608 0.02690 90 4YY -0.02184 -0.02193 0.00009 0.01307 -0.05737 91 4ZZ 0.00583 -0.01054 0.00667 -0.01341 -0.07941 92 4XY -0.12364 0.00489 0.02037 0.00081 -0.00005 93 4XZ 0.00369 -0.00142 0.00050 0.01051 -0.00116 94 4YZ -0.00441 0.00394 0.02528 0.00483 -0.00117 95 11 H 1S 0.07956 0.12285 -0.05931 0.38573 -0.13599 96 2S -0.16154 -0.27459 0.13776 -0.91808 -0.54942 97 3PX 0.00701 0.01085 -0.00687 0.05078 0.05210 98 3PY -0.04003 -0.00040 0.00610 -0.00116 0.00542 99 3PZ 0.00147 0.02220 -0.00683 0.03254 -0.05969 100 12 H 1S 0.32400 0.10710 -0.06545 0.38940 -0.20377 101 2S -0.65797 -0.26436 0.14169 -0.92046 -0.01625 102 3PX -0.03905 -0.01051 0.01154 -0.03322 0.00588 103 3PY 0.01320 0.01285 -0.00526 0.05074 -0.01200 104 3PZ -0.00420 -0.00602 -0.00963 0.01169 0.01639 105 13 H 1S -0.40352 0.11036 -0.04852 0.39098 -0.20848 106 2S 0.81941 -0.26652 0.13068 -0.92149 0.02076 107 3PX 0.03203 -0.01253 -0.00103 -0.03290 0.00469 108 3PY 0.02682 -0.01201 0.00747 -0.05278 0.01190 109 3PZ 0.00273 -0.00425 0.01014 0.00576 0.02440 110 14 C 1S 0.00000 -0.02374 0.05674 -0.00633 0.07175 111 2S 0.00001 0.42506 -1.01608 0.11332 0.96358 112 2PX -0.04019 -0.02737 0.00160 -0.00076 -0.16590 113 2PY -0.01220 0.00747 0.02343 0.00107 -0.02832 114 2PZ -0.33963 -0.00150 0.00036 0.02926 0.01561 115 3S -0.00007 -0.71948 1.71996 -0.19181 -2.51622 116 3PX 0.06531 -0.01543 0.35049 -0.03623 0.37475 117 3PY 0.01983 -0.26637 0.43371 -0.06653 0.12637 118 3PZ 0.55167 0.03336 -0.06393 -0.13686 -0.03896 119 4XX 0.05868 -0.02093 -0.01171 -0.01379 0.00927 120 4YY 0.01528 0.01136 -0.00803 -0.00016 0.09557 121 4ZZ -0.07395 0.01217 0.01354 0.01464 0.05439 122 4XY -0.02818 0.00715 -0.01065 0.01165 0.03345 123 4XZ 0.09195 0.01775 0.00853 -0.00539 0.02183 124 4YZ -0.02198 -0.01265 0.00021 0.02607 -0.01819 125 15 H 1S 0.07955 -0.16568 0.37136 -0.04486 0.22495 126 2S -0.16150 0.37728 -0.88577 0.10099 0.57671 127 3PX -0.01568 0.00883 -0.03868 0.00350 0.05781 128 3PY 0.00851 -0.02836 0.04088 -0.00875 0.04586 129 3PZ -0.03654 -0.00639 0.01358 0.00413 -0.01205 130 16 H 1S 0.32396 -0.14995 0.37760 -0.04856 0.29276 131 2S -0.65782 0.36705 -0.88992 0.10345 0.04352 132 3PX 0.03851 -0.01555 0.04564 -0.01230 0.00482 133 3PY -0.01512 0.01106 -0.00170 -0.00466 -0.02257 134 3PZ 0.00207 -0.01420 0.03946 -0.00068 0.01357 135 17 H 1S -0.40350 -0.15546 0.37714 -0.03216 0.27674 136 2S 0.81936 0.37065 -0.88962 0.09279 0.16942 137 3PX -0.02283 -0.01094 0.01799 0.00586 0.00669 138 3PY 0.00661 0.00363 0.00467 0.00951 -0.00127 139 3PZ 0.03447 0.02197 -0.05720 0.00494 -0.00862 76 77 78 79 80 V V V V V Eigenvalues -- 1.09569 1.09571 1.22826 1.22826 1.22826 1 1 P 1S 0.00000 0.00000 0.00002 0.00003 0.00003 2 2S -0.00001 0.00001 0.00019 0.00030 0.00031 3 2PX -0.00435 0.00305 0.00000 -0.00001 0.00000 4 2PY 0.04484 0.01225 0.00000 -0.00001 0.00000 5 2PZ -0.01195 0.04487 0.00000 0.00000 0.00001 6 3S -0.00005 0.00006 0.00116 0.00184 0.00188 7 3PX 0.03884 -0.02727 -0.00005 0.00006 -0.00004 8 3PY -0.40064 -0.10942 0.00001 0.00004 -0.00001 9 3PZ 0.10674 -0.40089 -0.00001 0.00001 -0.00007 10 4S 0.00031 -0.00051 -0.00701 -0.01116 -0.01143 11 4PX 0.09337 -0.06537 -0.00003 0.00007 -0.00008 12 4PY -0.96212 -0.26283 0.00003 0.00001 0.00002 13 4PZ 0.25623 -0.96264 -0.00003 0.00000 -0.00009 14 5XX -0.04911 0.15754 -0.00005 -0.00012 -0.00008 15 5YY -0.02394 0.05232 -0.00009 -0.00007 -0.00013 16 5ZZ 0.07306 -0.20987 -0.00005 -0.00014 -0.00012 17 5XY -0.33821 -0.14133 0.00000 0.00001 -0.00001 18 5XZ -0.13543 0.27315 0.00002 -0.00002 0.00005 19 5YZ 0.08831 0.06127 0.00000 -0.00001 0.00000 20 2 C 1S 0.08969 0.04457 -0.00008 -0.00011 -0.00012 21 2S 1.20460 0.59857 -0.00084 -0.00114 -0.00115 22 2PX -0.02896 0.00301 -0.04139 -0.06467 -0.01671 23 2PY 0.17016 0.05099 -0.00818 -0.05741 -0.00483 24 2PZ -0.03446 0.15274 -0.07956 0.04069 -0.02705 25 3S -3.14565 -1.56303 0.00280 0.00398 0.00408 26 3PX 0.11722 0.02375 0.13926 0.21754 0.05569 27 3PY -0.42113 -0.14264 0.02816 0.19464 0.01730 28 3PZ 0.04559 -0.31409 0.26862 -0.13706 0.09159 29 4XX 0.09733 0.02998 -0.10988 -0.37523 -0.05108 30 4YY 0.07596 0.05091 0.01159 0.24549 0.01186 31 4ZZ 0.02576 0.01802 0.09817 0.12955 0.03903 32 4XY -0.03126 -0.03557 0.10773 -0.04015 0.03711 33 4XZ -0.02437 -0.01685 0.02639 0.19073 0.01545 34 4YZ 0.03542 -0.04750 0.38195 -0.10610 0.13266 35 3 H 1S 0.30175 0.20483 0.01280 -0.01424 0.00387 36 2S 0.55948 -0.15365 0.11855 -0.12622 0.03840 37 3PX 0.03118 -0.02099 -0.00523 -0.13526 -0.00680 38 3PY -0.05590 0.04098 -0.15369 0.07897 -0.05265 39 3PZ 0.00142 -0.01724 -0.00813 -0.04838 -0.00470 40 4 H 1S 0.33182 0.12215 -0.01800 -0.00521 -0.00682 41 2S 0.32303 0.49671 -0.16120 -0.04424 -0.05855 42 3PX 0.01284 0.02283 -0.03595 -0.07889 -0.01486 43 3PY -0.01919 -0.05835 0.16381 -0.02608 0.05794 44 3PZ -0.00056 -0.03537 0.06565 0.09910 0.02599 45 5 H 1S 0.35960 0.16655 0.00448 0.01849 0.00194 46 2S 0.10451 0.14745 0.04301 0.17117 0.02094 47 3PX -0.02348 0.00188 0.00811 0.16254 0.00828 48 3PY -0.00199 -0.00843 -0.01659 -0.09862 -0.00910 49 3PZ 0.00829 -0.00616 -0.12097 -0.01823 -0.04289 50 6 C 1S -0.03154 0.07614 -0.00006 -0.00013 -0.00010 51 2S -0.42354 1.02256 -0.00058 -0.00136 -0.00098 52 2PX -0.02146 0.02698 -0.01645 0.01005 -0.05722 53 2PY 0.15024 0.04020 0.08465 0.03852 -0.02183 54 2PZ -0.04560 0.16360 0.02495 -0.01056 0.06908 55 3S 1.10600 -2.67020 0.00216 0.00452 0.00360 56 3PX 0.07124 -0.12287 0.05612 -0.03305 0.19403 57 3PY -0.29913 -0.07652 -0.28567 -0.13003 0.07360 58 3PZ 0.11376 -0.38061 -0.08371 0.03635 -0.23232 59 4XX -0.04164 0.11117 0.10344 -0.06971 0.37797 60 4YY 0.00167 0.00897 -0.00533 0.05490 -0.19761 61 4ZZ -0.03003 0.04883 -0.09821 0.01459 -0.18053 62 4XY -0.00470 -0.00130 -0.12694 -0.06185 0.04690 63 4XZ -0.00932 0.01773 -0.05212 0.03167 -0.17874 64 4YZ -0.05762 -0.02443 -0.37316 -0.16103 0.06577 65 7 H 1S -0.06904 0.27821 -0.01301 -0.00876 0.01182 66 2S -0.48817 0.30169 -0.11646 -0.07590 0.11016 67 3PX 0.04614 -0.01631 0.03223 0.04761 -0.12421 68 3PY -0.02995 -0.00111 -0.01073 -0.02821 0.08501 69 3PZ 0.05261 -0.01773 0.14886 0.06311 -0.02029 70 8 H 1S -0.15327 0.24847 0.01760 0.00451 0.00621 71 2S 0.17419 0.53554 0.16151 0.04460 0.05920 72 3PX -0.02455 -0.04105 -0.09075 -0.00552 -0.09911 73 3PY -0.02103 -0.01233 -0.03319 0.01095 -0.08018 74 3PZ -0.03400 -0.04937 -0.15174 -0.06470 0.02211 75 9 H 1S -0.12690 0.31644 -0.00508 0.00310 -0.01884 76 2S -0.03310 0.00077 -0.04447 0.03182 -0.16849 77 3PX -0.00889 0.03599 0.04539 -0.03397 0.17770 78 3PY -0.00523 -0.00101 0.11144 0.04800 -0.02224 79 3PZ 0.00220 -0.00311 0.02280 -0.00675 0.05328 80 10 C 1S 0.03305 -0.10146 -0.00007 -0.00012 -0.00013 81 2S 0.44385 -1.36260 -0.00068 -0.00115 -0.00134 82 2PX -0.01143 0.00053 0.02350 -0.01713 0.08519 83 2PY 0.15063 0.03882 -0.05991 0.06881 0.02761 84 2PZ -0.04876 0.17705 0.00377 -0.00047 0.03285 85 3S -1.15906 3.55826 0.00244 0.00405 0.00450 86 3PX 0.00968 0.03898 -0.07902 0.05817 -0.28705 87 3PY -0.30148 -0.06811 0.20221 -0.23210 -0.09307 88 3PZ 0.13318 -0.46307 -0.01343 0.00045 -0.11196 89 4XX 0.02814 -0.07752 -0.09505 0.06666 -0.36496 90 4YY 0.00113 -0.03200 0.08314 -0.07364 0.17322 91 4ZZ 0.04407 -0.11564 0.01179 0.00678 0.19153 92 4XY 0.02825 0.00566 -0.06332 0.07003 0.00290 93 4XZ -0.01323 0.04124 0.05436 -0.03834 0.20699 94 4YZ 0.05003 0.02682 -0.26608 0.30677 0.13261 95 11 H 1S 0.13154 -0.39418 0.00471 -0.00382 0.01819 96 2S 0.04598 -0.21717 0.04489 -0.03146 0.16900 97 3PX 0.00800 -0.01421 -0.03149 0.02182 -0.12365 98 3PY -0.00473 -0.00148 -0.08089 0.09055 0.02510 99 3PZ -0.00150 -0.00638 0.03093 -0.01943 0.14133 100 12 H 1S 0.07509 -0.37951 -0.01324 0.01358 -0.00458 101 2S 0.49005 -0.33271 -0.11828 0.12671 -0.03798 102 3PX -0.01047 0.00756 0.00805 0.00274 0.10289 103 3PY -0.03165 -0.00498 0.04583 -0.04209 0.07537 104 3PZ 0.06807 -0.01923 -0.12225 0.13516 0.00122 105 13 H 1S 0.15931 -0.34979 0.00792 -0.01078 -0.01475 106 2S -0.17235 -0.56652 0.07392 -0.09450 -0.13040 107 3PX 0.00460 0.01295 0.04218 -0.03817 0.08872 108 3PY -0.02025 -0.00656 -0.01271 0.00644 -0.07846 109 3PZ -0.04245 -0.05865 0.09429 -0.11616 -0.11647 110 14 C 1S -0.09119 -0.01927 -0.00008 -0.00010 -0.00012 111 2S -1.22476 -0.25871 -0.00080 -0.00099 -0.00131 112 2PX -0.00046 0.01321 0.03444 0.07165 -0.01120 113 2PY 0.17149 0.04549 -0.01658 -0.04997 -0.00089 114 2PZ -0.04237 0.14950 0.05084 -0.02971 -0.07477 115 3S 3.19825 0.67565 0.00271 0.00360 0.00439 116 3PX -0.05740 -0.03858 -0.11659 -0.24243 0.03720 117 3PY -0.42925 -0.10907 0.05536 0.16760 0.00205 118 3PZ 0.09408 -0.29425 -0.17148 0.10037 0.25243 119 4XX -0.09178 -0.03794 0.10138 0.37795 0.03782 120 4YY -0.08270 -0.01935 -0.08968 -0.22696 0.01228 121 4ZZ -0.02791 0.01455 -0.01182 -0.15116 -0.05030 122 4XY -0.04748 0.00814 0.08249 0.03196 -0.08706 123 4XZ 0.02479 0.00246 -0.02864 -0.18420 -0.04381 124 4YZ -0.01343 0.05510 0.25733 -0.03963 -0.33102 125 15 H 1S -0.36422 -0.08886 -0.00494 -0.01909 -0.00264 126 2S -0.11741 0.06900 -0.04283 -0.17058 -0.02051 127 3PX 0.02311 0.01808 -0.01699 -0.15280 -0.04426 128 3PY -0.00138 0.00877 -0.03206 -0.10640 -0.00645 129 3PZ -0.00476 -0.00951 0.08293 0.02744 -0.08830 130 16 H 1S -0.30777 -0.10358 0.01262 0.00810 -0.01246 131 2S -0.56136 0.18474 0.11681 0.07637 -0.10960 132 3PX -0.02243 0.00885 0.02808 0.08161 0.00133 133 3PY -0.05743 0.03644 0.12049 0.02810 -0.13555 134 3PZ 0.01610 -0.02146 -0.03647 -0.10473 -0.00118 135 17 H 1S -0.33784 -0.02088 -0.00834 0.01016 0.01401 136 2S -0.32490 -0.46568 -0.07363 0.09509 0.13074 137 3PX -0.01001 -0.03385 0.01633 0.12833 0.03393 138 3PY -0.01969 -0.06525 -0.10169 0.03841 0.14120 139 3PZ 0.00611 -0.02441 -0.00590 0.05360 0.02982 81 82 83 84 85 V V V V V Eigenvalues -- 1.23841 1.30725 1.30725 1.50577 1.50580 1 1 P 1S -0.02389 0.00000 0.00000 0.00000 0.00000 2 2S -0.28864 -0.00004 0.00004 -0.00002 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00739 -0.01811 4 2PY 0.00000 -0.00001 0.00000 -0.00019 0.01020 5 2PZ 0.00000 0.00000 0.00000 -0.02052 -0.00661 6 3S -1.72909 -0.00021 0.00023 -0.00014 -0.00002 7 3PX -0.00001 -0.00002 0.00001 -0.01339 0.03278 8 3PY 0.00001 0.00004 -0.00001 0.00033 -0.01846 9 3PZ 0.00000 -0.00002 0.00000 0.03713 0.01197 10 4S 10.54550 0.00141 -0.00148 0.00082 0.00008 11 4PX -0.00002 0.00001 -0.00001 -0.76472 1.87383 12 4PY 0.00007 0.00002 -0.00002 0.01956 -1.05606 13 4PZ 0.00008 -0.00002 -0.00003 2.12339 0.68448 14 5XX 0.10125 0.32735 -0.09876 0.01502 0.01267 15 5YY 0.10131 -0.19617 0.01098 0.02211 -0.02620 16 5ZZ 0.10128 -0.13114 0.08774 -0.03712 0.01353 17 5XY 0.00001 0.04980 0.09344 -0.00558 0.01834 18 5XZ 0.00003 -0.16404 0.05075 0.02430 0.03100 19 5YZ 0.00003 0.09734 0.35271 0.00649 -0.00864 20 2 C 1S 0.10791 0.00001 -0.00001 -0.01647 0.03190 21 2S 1.09687 0.00008 -0.00011 -0.18397 0.35638 22 2PX -0.10283 -0.00675 0.00481 0.01833 -0.02693 23 2PY 0.14382 -0.00600 0.00103 -0.04855 0.07188 24 2PZ 0.03892 0.00442 0.00876 0.03296 0.04058 25 3S -3.81156 -0.00035 0.00043 0.65734 -1.27340 26 3PX 0.97398 -0.08814 0.06284 -0.10012 0.08612 27 3PY -1.36365 -0.07884 0.01405 0.42882 -0.55125 28 3PZ -0.36914 0.05785 0.11485 -0.46516 -0.41554 29 4XX 0.05821 0.28121 -0.07891 -0.14628 0.17185 30 4YY 0.06975 -0.15915 0.00676 0.16226 -0.04038 31 4ZZ 0.04957 -0.12205 0.07213 -0.03629 -0.09213 32 4XY -0.01785 0.04920 0.07738 -0.08234 -0.10540 33 4XZ -0.00460 -0.13951 0.05444 0.15447 -0.01901 34 4YZ 0.00712 0.08308 0.30286 -0.36228 -0.23424 35 3 H 1S 0.31426 0.06253 0.05958 -0.17329 0.05801 36 2S -0.22724 0.00449 0.00435 0.14654 -0.11697 37 3PX -0.01151 0.12277 -0.00096 -0.06478 0.02973 38 3PY 0.02133 -0.07603 -0.14379 0.14276 0.08046 39 3PZ -0.00401 0.03278 -0.01657 -0.03860 0.00879 40 4 H 1S 0.31422 0.02038 -0.08398 0.01341 0.18380 41 2S -0.22744 0.00142 -0.00605 0.03436 -0.19258 42 3PX -0.00700 0.07025 -0.04816 -0.03300 0.02184 43 3PY 0.02048 0.02217 0.15772 -0.12263 -0.09101 44 3PZ 0.01219 -0.08290 0.05820 0.01342 -0.06044 45 5 H 1S 0.31430 -0.08286 0.02430 0.00455 0.05910 46 2S -0.22694 -0.00605 0.00183 0.03962 -0.11763 47 3PX -0.02008 -0.14024 0.01148 0.09101 -0.02834 48 3PY 0.01206 0.10093 -0.02222 -0.03777 0.01846 49 3PZ 0.00640 0.01550 -0.11030 0.07500 0.07881 50 6 C 1S 0.10791 0.00002 -0.00002 -0.01348 -0.03495 51 2S 1.09688 0.00018 -0.00017 -0.15066 -0.39045 52 2PX 0.14048 0.00606 -0.00193 -0.05582 -0.06072 53 2PY -0.00640 0.00344 0.00944 0.00222 -0.01831 54 2PZ 0.11401 -0.00724 0.00288 0.01445 -0.06740 55 3S -3.81160 -0.00061 0.00057 0.53827 1.39515 56 3PX -1.33188 0.07890 -0.02498 0.55704 0.38572 57 3PY 0.06109 0.04542 0.12348 -0.02132 0.24836 58 3PZ -1.08025 -0.09512 0.03821 -0.30119 0.54186 59 4XX 0.06880 0.27791 -0.08358 0.40389 -0.14328 60 4YY 0.04761 -0.17672 0.01124 -0.14720 0.02109 61 4ZZ 0.06112 -0.10116 0.07231 -0.27331 0.07909 62 4XY -0.00120 0.03955 0.06834 0.00355 0.09901 63 4XZ 0.01925 -0.14421 0.04360 -0.18172 0.02438 64 4YZ -0.00122 0.08265 0.30582 -0.02730 0.19079 65 7 H 1S 0.31425 0.06257 0.05956 0.01054 -0.07460 66 2S -0.22726 0.00456 0.00431 0.02838 0.13479 67 3PX 0.01461 -0.12417 -0.03770 -0.09570 0.00515 68 3PY -0.00936 0.07104 0.00333 0.07774 -0.00402 69 3PZ 0.01747 -0.03835 -0.13970 0.02459 -0.07142 70 8 H 1S 0.31428 0.02043 -0.08400 0.02960 -0.17944 71 2S -0.22703 0.00142 -0.00605 0.01686 0.19783 72 3PX 0.01427 -0.08231 0.09795 -0.10133 0.04829 73 3PY 0.00706 -0.06602 0.02313 -0.08668 0.03398 74 3PZ 0.01844 0.03413 0.14301 -0.01315 0.07185 75 9 H 1S 0.31426 -0.08282 0.02428 -0.16733 -0.07566 76 2S -0.22736 -0.00603 0.00182 0.13524 0.13545 77 3PX 0.02374 0.15916 -0.04522 0.16281 -0.04272 78 3PY -0.00007 -0.03214 -0.10033 0.01011 -0.05546 79 3PZ 0.00688 0.06102 -0.02606 0.03153 -0.01328 80 10 C 1S 0.10790 0.00001 -0.00002 0.04088 0.00169 81 2S 1.09675 0.00012 -0.00016 0.45672 0.01885 82 2PX 0.06083 0.00914 -0.00253 0.03468 0.04288 83 2PY 0.01353 -0.00293 -0.00958 0.01180 -0.02253 84 2PZ -0.16994 0.00301 -0.00163 -0.09740 0.00896 85 3S -3.81134 -0.00043 0.00054 -1.63199 -0.06730 86 3PX -0.57610 0.11942 -0.03308 -0.24513 -0.53290 87 3PY -0.12789 -0.03847 -0.12552 -0.10625 0.28568 88 3PZ 1.61131 0.03985 -0.02203 0.69072 -0.13532 89 4XX 0.05114 0.28408 -0.08602 0.00564 -0.34268 90 4YY 0.04808 -0.17635 0.01266 -0.00730 0.17072 91 4ZZ 0.07830 -0.10771 0.07334 0.05208 0.17404 92 4XY 0.00103 0.04568 0.09180 0.00396 -0.03888 93 4XZ -0.01227 -0.13171 0.04185 -0.02193 0.25346 94 4YZ -0.00244 0.08143 0.29922 0.03490 -0.21812 95 11 H 1S 0.31426 -0.08285 0.02429 0.12808 0.12338 96 2S -0.22706 -0.00604 0.00183 -0.18220 -0.07854 97 3PX 0.01646 0.10233 -0.03162 -0.00112 -0.11530 98 3PY 0.00164 0.04123 0.09766 0.01012 -0.06492 99 3PZ -0.01785 -0.13388 0.04747 0.00030 0.10034 100 12 H 1S 0.31422 0.06255 0.05957 0.13833 -0.10617 101 2S -0.22727 0.00450 0.00435 -0.18837 0.05947 102 3PX 0.00310 -0.08164 0.04017 0.00345 0.06339 103 3PY 0.01009 -0.07819 -0.00325 -0.00510 0.10281 104 3PZ -0.02217 0.09567 0.13903 0.01345 -0.10764 105 13 H 1S 0.31418 0.02040 -0.08399 0.11924 -0.00130 106 2S -0.22747 0.00142 -0.00606 -0.17691 -0.00349 107 3PX 0.00328 -0.09216 0.01127 -0.00305 0.10101 108 3PY -0.00663 0.05996 -0.01934 -0.00031 -0.06494 109 3PZ -0.02369 0.01449 -0.17345 -0.01222 0.02276 110 14 C 1S 0.10791 0.00002 -0.00002 -0.01091 0.00137 111 2S 1.09693 0.00020 -0.00017 -0.12186 0.01526 112 2PX -0.09849 -0.00843 -0.00035 0.00557 0.03800 113 2PY -0.15095 0.00545 -0.00087 0.03446 -0.02724 114 2PZ 0.01703 -0.00018 -0.01002 0.04236 0.01539 115 3S -3.81172 -0.00065 0.00058 0.43541 -0.05456 116 3PX 0.93394 -0.11023 -0.00474 0.01285 -0.48951 117 3PY 1.43046 0.07200 -0.01205 -0.30705 0.32763 118 3PZ -0.16181 -0.00263 -0.13099 -0.54850 -0.19215 119 4XX 0.05838 0.27830 -0.08993 -0.18798 0.37772 120 4YY 0.07135 -0.15993 0.00706 0.10316 -0.28289 121 4ZZ 0.04781 -0.11835 0.08284 0.07136 -0.09313 122 4XY 0.01804 0.03615 0.08271 0.04694 0.13713 123 4XZ -0.00229 -0.14670 0.03409 0.17093 -0.10338 124 4YZ -0.00334 0.08647 0.30051 0.38719 0.21823 125 15 H 1S 0.31425 -0.08282 0.02428 0.03477 -0.10679 126 2S -0.22740 -0.00604 0.00183 0.00723 0.06065 127 3PX -0.02012 -0.12126 0.06534 0.10472 -0.10786 128 3PY -0.01372 -0.11000 0.02489 0.03677 -0.07427 129 3PZ 0.00462 0.05734 0.08889 0.07639 0.09466 130 16 H 1S 0.31428 0.06258 0.05956 0.02449 0.12276 131 2S -0.22718 0.00456 0.00431 0.01332 -0.07730 132 3PX -0.00617 0.08302 -0.00153 -0.04361 0.05874 133 3PY -0.02207 0.08320 0.14369 0.11538 0.11562 134 3PZ 0.00873 -0.09010 0.01727 0.04185 -0.10415 135 17 H 1S 0.31430 0.02043 -0.08399 -0.16219 -0.00307 136 2S -0.22705 0.00142 -0.00605 0.12560 -0.00172 137 3PX -0.01057 0.10422 -0.06104 -0.07259 0.09638 138 3PY -0.02082 -0.01612 -0.16150 -0.13906 -0.07015 139 3PZ -0.00701 0.03429 -0.02779 -0.06491 0.02731 86 87 88 89 90 V V V V V Eigenvalues -- 1.50581 1.75109 1.85229 1.85229 1.85229 1 1 P 1S 0.00000 0.05076 0.00000 0.00000 0.00000 2 2S 0.00001 -0.22562 -0.00001 0.00000 -0.00001 3 2PX -0.00966 0.00000 0.00000 0.00001 0.00000 4 2PY -0.01927 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00330 0.00000 0.00000 0.00000 0.00000 6 3S 0.00006 1.30546 0.00000 0.00000 0.00000 7 3PX 0.01748 0.00001 -0.00001 -0.00004 -0.00001 8 3PY 0.03488 0.00000 -0.00002 -0.00002 -0.00001 9 3PZ 0.00597 0.00000 -0.00002 0.00000 -0.00002 10 4S -0.00042 2.52411 0.00013 0.00001 0.00014 11 4PX 0.99955 0.00001 -0.00005 -0.00017 -0.00003 12 4PY 1.99481 -0.00001 -0.00008 -0.00014 -0.00003 13 4PZ 0.34153 0.00002 -0.00005 -0.00005 -0.00005 14 5XX 0.00632 -0.36636 0.00000 0.00000 0.00000 15 5YY -0.01852 -0.36635 -0.00001 -0.00001 -0.00001 16 5ZZ 0.01219 -0.36638 0.00000 0.00001 0.00000 17 5XY -0.03919 0.00000 -0.00001 -0.00001 -0.00001 18 5XZ 0.00983 0.00001 0.00001 0.00001 0.00001 19 5YZ 0.00852 0.00001 0.00000 0.00000 0.00000 20 2 C 1S -0.01985 0.00824 0.00000 0.00000 0.00000 21 2S -0.22178 0.25000 0.00002 0.00000 0.00002 22 2PX 0.06389 -0.04589 0.01790 -0.00127 -0.00363 23 2PY -0.01562 0.06428 0.01231 0.00496 -0.00241 24 2PZ -0.00855 0.01741 0.00172 -0.02164 -0.00065 25 3S 0.79240 -0.72633 -0.00006 0.00000 -0.00007 26 3PX -0.64781 0.43906 -0.06525 0.00467 0.01329 27 3PY -0.02408 -0.61510 -0.04494 -0.01804 0.00880 28 3PZ 0.04797 -0.16655 -0.00626 0.07894 0.00236 29 4XX 0.36413 -0.02714 -0.00954 0.02664 0.00230 30 4YY -0.26940 -0.22458 0.04292 0.01138 -0.00855 31 4ZZ -0.11921 0.14841 -0.03339 -0.03801 0.00624 32 4XY -0.04008 0.33170 0.03407 0.00625 -0.00680 33 4XZ -0.14227 0.08980 -0.02443 0.04877 0.00564 34 4YZ -0.09890 -0.12582 -0.00363 0.00404 0.00079 35 3 H 1S -0.02952 -0.06276 0.01149 0.04373 -0.00172 36 2S 0.06883 -0.08615 0.00572 0.02196 -0.00085 37 3PX 0.10147 -0.07404 -0.06490 0.00674 -0.39789 38 3PY 0.01258 0.09219 -0.03694 0.01259 -0.24069 39 3PZ 0.04378 0.04528 -0.03460 -0.02893 -0.15997 40 4 H 1S 0.01767 -0.06276 0.03135 -0.03193 -0.00681 41 2S 0.04045 -0.08615 0.01576 -0.01600 -0.00338 42 3PX 0.06372 -0.08337 0.07311 -0.01177 0.25897 43 3PY -0.04308 0.09453 0.06617 -0.00275 0.26916 44 3PZ -0.10600 0.01204 -0.05180 -0.02084 -0.31154 45 5 H 1S -0.17541 -0.06274 -0.04284 -0.01179 0.00853 46 2S 0.15652 -0.08614 -0.02151 -0.00597 0.00422 47 3PX -0.12383 -0.05538 0.05196 0.00072 0.12664 48 3PY 0.06007 0.11142 0.01219 0.00676 -0.03664 49 3PZ 0.06510 0.02339 0.09212 -0.02298 0.46932 50 6 C 1S -0.01671 0.00824 0.00000 0.00000 0.00000 51 2S -0.18674 0.24999 0.00002 0.00003 0.00001 52 2PX -0.02679 0.06278 0.00006 -0.00782 -0.01163 53 2PY 0.04565 -0.00289 -0.01798 0.01023 -0.00814 54 2PZ -0.03192 0.05090 -0.00109 0.01023 0.01389 55 3S 0.66725 -0.72632 -0.00009 -0.00011 -0.00007 56 3PX 0.15609 -0.60070 -0.00025 0.02849 0.04237 57 3PY -0.56722 0.02766 0.06561 -0.03726 0.02970 58 3PZ 0.25520 -0.48706 0.00395 -0.03736 -0.05068 59 4XX -0.10527 -0.20597 0.00101 -0.00704 -0.00920 60 4YY 0.07954 0.17707 -0.00372 -0.02259 -0.03863 61 4ZZ 0.00512 -0.07441 0.00270 0.02962 0.04782 62 4XY -0.20548 0.02041 -0.04848 0.03082 -0.01707 63 4XZ 0.01728 -0.35937 -0.00408 -0.00775 -0.01686 64 4YZ -0.37334 0.01655 0.01477 -0.01403 -0.00176 65 7 H 1S -0.16913 -0.06275 0.03207 -0.00708 0.03114 66 2S 0.14470 -0.08614 0.01607 -0.00362 0.01563 67 3PX 0.06633 0.10311 0.15799 0.18082 -0.13595 68 3PY -0.05740 0.01344 -0.15300 -0.13838 0.08241 69 3PZ 0.13126 0.07222 -0.20357 -0.23085 0.17235 70 8 H 1S 0.03473 -0.06275 -0.03146 0.03186 0.00669 71 2S 0.02216 -0.08614 -0.01576 0.01600 0.00339 72 3PX -0.01940 0.10357 -0.15359 -0.19082 0.11122 73 3PY 0.00165 -0.02107 -0.18552 -0.16946 0.12052 74 3PZ -0.13745 0.06968 0.17893 0.22573 -0.13036 75 9 H 1S -0.02327 -0.06276 -0.00063 -0.02480 -0.03784 76 2S 0.05698 -0.08615 -0.00033 -0.01240 -0.01905 77 3PX -0.03913 0.08447 -0.00418 -0.01631 -0.01431 78 3PY 0.10799 -0.00578 0.27803 0.34218 -0.23034 79 3PZ 0.00041 0.09415 0.02097 0.03956 0.00465 80 10 C 1S -0.00297 0.00824 0.00000 0.00000 0.00000 81 2S -0.03311 0.24998 0.00000 0.00001 0.00001 82 2PX 0.01804 0.02713 0.00037 0.01168 0.01738 83 2PY 0.04258 0.00602 -0.00631 -0.01792 0.01147 84 2PZ 0.01784 -0.07594 -0.00037 0.00275 0.00712 85 3S 0.11835 -0.72633 0.00000 -0.00002 -0.00002 86 3PX -0.24132 -0.25964 -0.00134 -0.04256 -0.06341 87 3PY -0.54005 -0.05756 0.02304 0.06540 -0.04183 88 3PZ -0.18607 0.72668 0.00136 -0.01001 -0.02596 89 4XX -0.17754 0.10618 0.00015 -0.01031 -0.01853 90 4YY 0.01999 0.17437 -0.00039 0.02179 0.03958 91 4ZZ 0.15389 -0.38385 0.00024 -0.01148 -0.02104 92 4XY 0.00998 -0.01836 -0.01728 -0.04765 0.03384 93 4XZ 0.12697 0.23174 -0.00192 -0.02751 -0.03400 94 4YZ 0.42088 0.05138 0.00432 0.01488 -0.00343 95 11 H 1S 0.05147 -0.06274 0.00059 0.02464 0.03795 96 2S -0.02327 -0.08614 0.00031 0.01242 0.01901 97 3PX -0.06116 0.02313 -0.00631 0.01901 0.02517 98 3PY 0.10312 0.00951 0.47257 -0.13576 0.08027 99 3PZ 0.06178 -0.12411 0.03520 -0.00393 0.01536 100 12 H 1S 0.06221 -0.06275 -0.01144 -0.04379 0.00167 101 2S -0.02980 -0.08614 -0.00577 -0.02196 0.00087 102 3PX 0.07660 0.05162 -0.38473 0.11568 -0.04569 103 3PY 0.00495 -0.00806 -0.24226 0.03247 -0.02618 104 3PZ 0.11657 -0.11532 -0.15666 0.04388 -0.01838 105 13 H 1S -0.14163 -0.06275 0.01087 0.01914 -0.03961 106 2S 0.09279 -0.08613 0.00542 0.00954 -0.01989 107 3PX 0.00895 0.05109 0.39225 -0.09550 0.07903 108 3PY -0.05694 0.02645 -0.25155 0.04296 -0.01555 109 3PZ -0.16569 -0.11278 0.12021 -0.03074 0.02699 110 14 C 1S 0.03952 0.00824 0.00000 0.00000 0.00000 111 2S 0.44149 0.24999 0.00001 -0.00003 0.00001 112 2PX -0.05874 -0.04403 -0.01834 -0.00263 -0.00213 113 2PY -0.07982 -0.06741 0.01195 0.00270 -0.00092 114 2PZ 0.02139 0.00764 -0.00027 0.00865 -0.02038 115 3S -1.57750 -0.72632 0.00000 0.00012 -0.00001 116 3PX 0.43933 0.42128 0.06690 0.00959 0.00778 117 3PY 0.54516 0.64501 -0.04360 -0.00993 0.00335 118 3PZ -0.21749 -0.07308 0.00103 -0.03151 0.07433 119 4XX -0.04962 -0.01090 0.00844 -0.00922 0.02544 120 4YY 0.07701 -0.26461 -0.03883 -0.01074 0.00761 121 4ZZ 0.02134 0.17220 0.03040 0.01997 -0.03305 122 4XY 0.03903 -0.33377 0.03160 0.01043 -0.01003 123 4XZ 0.04728 0.03782 0.03052 -0.01340 0.04526 124 4YZ 0.09403 0.05791 -0.01543 -0.00489 0.00442 125 15 H 1S 0.14717 -0.06276 0.04283 0.01191 -0.00842 126 2S -0.19015 -0.08615 0.02151 0.00596 -0.00425 127 3PX 0.03402 -0.05221 -0.04953 0.11629 0.05311 128 3PY 0.01234 -0.11517 0.02345 -0.02600 -0.01546 129 3PZ 0.01740 0.00656 -0.07896 0.44072 0.16987 130 16 H 1S 0.13641 -0.06275 -0.03205 0.00708 -0.03119 131 2S -0.18372 -0.08614 -0.01606 0.00362 -0.01565 132 3PX -0.01471 -0.08068 -0.06884 0.24901 0.09805 133 3PY 0.02873 -0.09755 0.05090 -0.19781 -0.08219 134 3PZ 0.01412 -0.00219 0.05246 -0.31055 -0.16003 135 17 H 1S 0.08920 -0.06274 -0.01076 -0.01897 0.03962 136 2S -0.15531 -0.08615 -0.00544 -0.00955 0.01988 137 3PX -0.02334 -0.07131 0.05671 -0.37417 -0.15836 138 3PY -0.03528 -0.09990 -0.03417 0.23293 0.09460 139 3PZ -0.01755 0.03105 0.02552 -0.10115 -0.07835 91 92 93 94 95 V V V V V Eigenvalues -- 1.85327 1.87425 1.87426 1.87999 1.87999 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00002 0.00000 0.00001 0.00000 0.00000 3 2PX 0.00000 -0.00001 0.00004 0.00172 -0.05163 4 2PY 0.00000 -0.00003 -0.00001 -0.05411 -0.00100 5 2PZ 0.00000 -0.00001 0.00001 -0.00215 -0.01639 6 3S -0.00001 -0.00004 0.00010 -0.00001 -0.00003 7 3PX -0.00002 0.00007 -0.00020 -0.00860 0.25732 8 3PY -0.00001 0.00014 0.00006 0.26969 0.00497 9 3PZ 0.00002 0.00003 -0.00007 0.01070 0.08170 10 4S -0.00057 0.00015 -0.00044 0.00009 0.00003 11 4PX -0.00007 0.00028 -0.00067 -0.03083 0.92308 12 4PY -0.00009 0.00052 0.00018 0.96737 0.01778 13 4PZ 0.00013 0.00005 -0.00020 0.03830 0.29299 14 5XX 0.00002 -0.00138 0.02277 -0.00084 -0.04251 15 5YY 0.00001 -0.00227 -0.01297 0.00724 0.10248 16 5ZZ 0.00003 0.00366 -0.00983 -0.00640 -0.05995 17 5XY 0.00000 0.00690 0.00180 0.13596 0.00856 18 5XZ 0.00000 0.00075 -0.01135 0.01553 -0.09688 19 5YZ 0.00000 0.02437 0.00087 -0.03752 0.01155 20 2 C 1S 0.00000 0.00000 -0.00001 -0.00986 0.00554 21 2S -0.00006 -0.00001 -0.00008 -0.06749 0.03793 22 2PX 0.00003 -0.01448 0.03558 0.03917 0.06852 23 2PY 0.00000 0.00168 0.02827 0.03743 0.03507 24 2PZ 0.00004 -0.04437 -0.01065 -0.01218 0.03828 25 3S 0.00018 0.00010 0.00039 0.43301 -0.24332 26 3PX -0.00014 0.07192 -0.17724 -0.49013 -0.27711 27 3PY 0.00009 -0.00832 -0.14046 0.12320 -0.41162 28 3PZ -0.00016 0.22088 0.05306 0.16957 -0.28714 29 4XX -0.00007 0.13824 -0.00176 0.05471 -0.03903 30 4YY 0.00005 -0.01405 0.21837 0.22854 0.08893 31 4ZZ 0.00003 -0.12418 -0.21658 -0.25148 -0.06775 32 4XY 0.00000 -0.02292 0.17045 -0.06001 0.23647 33 4XZ -0.00012 0.26406 -0.04317 -0.09832 -0.21461 34 4YZ -0.00001 0.02752 -0.01086 0.06252 -0.11493 35 3 H 1S -0.00009 0.22451 0.14605 0.15776 -0.06893 36 2S 0.00000 -0.05563 -0.03612 0.05399 -0.03177 37 3PX -0.23566 -0.09199 0.09374 0.11165 0.10167 38 3PY -0.14239 0.08614 0.14877 0.02413 0.09387 39 3PZ -0.09544 -0.16625 -0.04595 -0.05359 0.08679 40 4 H 1S 0.00009 -0.23846 0.12117 0.13446 0.27027 41 2S 0.00007 0.05915 -0.03004 0.05565 -0.05677 42 3PX 0.15708 -0.02207 0.10765 0.12172 0.07990 43 3PY 0.16202 -0.07536 0.13772 0.01730 0.16357 44 3PZ -0.18437 -0.19927 -0.01199 -0.02541 0.11804 45 5 H 1S -0.00002 0.01402 -0.26717 -0.16036 -0.27542 46 2S -0.00002 -0.00348 0.06631 0.07736 -0.01653 47 3PX 0.07866 -0.05422 0.21225 0.16223 0.15370 48 3PY -0.01965 0.00855 0.04195 -0.02736 0.08015 49 3PZ 0.27997 -0.14991 -0.06546 -0.05439 0.06380 50 6 C 1S 0.00000 0.00000 0.00000 0.00043 -0.01117 51 2S -0.00007 0.00000 0.00001 0.00293 -0.07648 52 2PX -0.00002 0.00223 -0.02940 -0.00058 0.02669 53 2PY -0.00007 -0.04630 -0.00555 0.09657 0.00481 54 2PZ 0.00000 -0.00538 0.03593 0.00586 -0.02381 55 3S 0.00020 0.00007 -0.00021 -0.01876 0.49060 56 3PX 0.00016 -0.01103 0.14607 -0.01135 0.22619 57 3PY 0.00027 0.23042 0.02757 -0.58870 -0.04725 58 3PZ 0.00002 0.02684 -0.17904 -0.04782 0.46087 59 4XX 0.00002 0.00992 -0.05285 -0.01231 0.10678 60 4YY -0.00007 -0.00735 -0.22066 0.04214 -0.00392 61 4ZZ 0.00007 -0.00256 0.27348 -0.03121 -0.06686 62 4XY -0.00019 -0.29094 -0.00587 0.31088 -0.00968 63 4XZ -0.00002 -0.01792 -0.09241 0.01985 0.27157 64 4YZ 0.00006 0.09488 -0.03880 -0.19612 0.00370 65 7 H 1S 0.00016 0.22425 0.14590 -0.31485 -0.02455 66 2S 0.00006 -0.05561 -0.03620 0.02035 0.07608 67 3PX 0.16071 0.06254 -0.06446 -0.04035 -0.04179 68 3PY -0.12842 -0.19337 -0.04186 0.21244 0.01490 69 3PZ -0.20553 0.04667 0.16496 -0.04182 -0.11870 70 8 H 1S -0.00011 -0.23848 0.12145 0.30550 -0.00743 71 2S -0.00003 0.05914 -0.03014 -0.02533 0.07481 72 3PX -0.15669 -0.05000 -0.07086 0.04281 -0.03956 73 3PY -0.16174 -0.18663 -0.00436 0.20422 0.01280 74 3PZ 0.18406 -0.09236 0.16026 0.07158 -0.11556 75 9 H 1S -0.00007 0.01428 -0.26751 0.00365 0.18137 76 2S 0.00002 -0.00349 0.06623 -0.00314 0.06097 77 3PX -0.00410 0.01318 -0.20574 0.00316 0.00617 78 3PY 0.28990 -0.15811 -0.01821 0.17760 0.01299 79 3PZ 0.02150 -0.01672 0.09213 0.01368 -0.10625 80 10 C 1S 0.00000 0.00000 0.00000 -0.00032 -0.00044 81 2S -0.00005 0.00001 -0.00003 -0.00216 -0.00303 82 2PX 0.00000 0.00171 -0.04406 -0.00386 0.09107 83 2PY 0.00001 0.04656 0.00304 0.09646 0.00151 84 2PZ 0.00001 0.00430 -0.01549 0.00609 0.03242 85 3S 0.00012 -0.00001 0.00013 0.01393 0.01950 86 3PX 0.00001 -0.00851 0.21937 0.02841 -0.54921 87 3PY -0.00003 -0.23178 -0.01513 -0.58772 -0.00776 88 3PZ -0.00005 -0.02141 0.07711 -0.05055 -0.21664 89 4XX 0.00000 -0.01302 0.10580 -0.00535 -0.20982 90 4YY 0.00001 0.02820 -0.22041 -0.00381 0.29814 91 4ZZ -0.00001 -0.01518 0.11460 0.01018 -0.08689 92 4XY 0.00004 0.29791 0.00568 0.36912 0.01690 93 4XZ 0.00000 0.01180 0.21181 0.02886 -0.20562 94 4YZ -0.00002 -0.06825 -0.02966 0.00786 0.03046 95 11 H 1S -0.00001 0.01432 -0.26765 -0.00859 0.35967 96 2S 0.00000 -0.00351 0.06628 0.00275 -0.02344 97 3PX 0.00411 0.00973 -0.22457 -0.00972 0.23141 98 3PY -0.28865 0.15911 0.00326 0.17701 0.00784 99 3PZ -0.02140 0.01034 0.02779 0.01566 0.00360 100 12 H 1S 0.00001 0.22458 0.14619 0.31636 -0.16849 101 2S 0.00001 -0.05564 -0.03616 -0.02113 0.01533 102 3PX 0.23409 0.01688 -0.14299 -0.00249 0.16288 103 3PY 0.14147 0.19638 0.03480 0.21394 -0.01715 104 3PZ 0.09484 -0.06885 -0.10718 -0.05477 0.10055 105 13 H 1S -0.00003 -0.23888 0.12143 -0.30352 -0.18523 106 2S -0.00001 0.05915 -0.03009 0.02442 0.01656 107 3PX -0.23819 -0.00700 -0.14373 -0.01451 0.16207 108 3PY 0.14723 0.18490 -0.00296 0.20210 0.01766 109 3PZ -0.07344 0.10833 -0.10050 0.08484 0.10691 110 14 C 1S 0.00000 0.00001 -0.00001 0.00975 0.00607 111 2S -0.00007 0.00006 -0.00005 0.06677 0.04159 112 2PX -0.00003 0.01061 0.03767 -0.04319 0.06727 113 2PY 0.00003 -0.00178 -0.02572 0.03525 -0.03651 114 2PZ -0.00002 0.04547 -0.00985 0.01074 0.03358 115 3S 0.00025 -0.00035 0.00022 -0.42831 -0.26683 116 3PX 0.00005 -0.05268 -0.18748 0.50186 -0.26212 117 3PY -0.00022 0.00914 0.12783 0.14954 0.45002 118 3PZ 0.00004 -0.22636 0.04909 -0.10695 -0.23077 119 4XX 0.00003 -0.13792 -0.00819 -0.04045 -0.03081 120 4YY -0.00005 -0.01086 0.19803 -0.23742 0.03361 121 4ZZ 0.00003 0.14875 -0.18983 0.24644 -0.02238 122 4XY 0.00010 0.02922 -0.16670 -0.06724 -0.20891 123 4XZ 0.00008 -0.25649 -0.09740 0.11279 -0.24527 124 4YZ -0.00003 -0.00819 0.08102 -0.02683 0.12773 125 15 H 1S 0.00009 0.01420 -0.26712 0.16553 -0.26650 126 2S 0.00005 -0.00355 0.06628 -0.07703 -0.02076 127 3PX -0.07871 0.03150 0.21767 -0.16735 0.14701 128 3PY 0.01971 -0.00938 -0.02704 -0.03723 -0.08645 129 3PZ -0.27982 0.15630 -0.05434 0.03732 0.05395 130 16 H 1S -0.00007 0.22441 0.14572 -0.15994 0.26214 131 2S -0.00003 -0.05569 -0.03612 -0.05305 -0.05971 132 3PX -0.16110 0.01273 0.11334 -0.12582 0.07794 133 3PY 0.12858 -0.08891 -0.14155 0.01858 -0.17609 134 3PZ 0.20594 0.18835 -0.01202 0.01230 0.09376 135 17 H 1S -0.00002 -0.23871 0.12140 -0.13600 -0.07690 136 2S 0.00005 0.05909 -0.03007 -0.05484 -0.03478 137 3PX 0.23969 0.07909 0.10676 -0.11940 0.09803 138 3PY -0.14816 0.07738 -0.13025 0.01141 -0.10209 139 3PZ 0.07386 0.18345 -0.04801 0.04186 0.07480 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 0.00000 0.00001 0.00000 0.00000 3 2PX 0.01633 0.00001 -0.00001 -0.00001 0.02996 4 2PY 0.00256 0.00001 0.00001 0.00001 -0.13228 5 2PZ -0.05159 0.00000 0.00001 0.00002 -0.02056 6 3S 0.00006 0.00000 0.00000 -0.00002 0.00001 7 3PX -0.08137 -0.00006 0.00007 0.00005 -0.16221 8 3PY -0.01278 -0.00003 -0.00007 -0.00004 0.71629 9 3PZ 0.25713 0.00000 -0.00005 -0.00010 0.11135 10 4S -0.00018 -0.00001 -0.00012 0.00006 -0.00004 11 4PX -0.29189 -0.00004 0.00000 0.00002 -0.00126 12 4PY -0.04582 0.00001 -0.00019 0.00008 0.00562 13 4PZ 0.92245 -0.00001 0.00003 0.00000 0.00086 14 5XX -0.04872 0.00000 0.00000 0.00002 -0.00922 15 5YY -0.06596 -0.00002 0.00004 0.00003 -0.06616 16 5ZZ 0.11466 0.00002 -0.00002 -0.00004 0.07538 17 5XY 0.01007 -0.00001 -0.00005 -0.00002 0.47477 18 5XZ -0.08081 0.00001 -0.00001 0.00002 0.05724 19 5YZ -0.01777 -0.00001 0.00001 0.00002 -0.14688 20 2 C 1S -0.00407 0.00000 0.00000 0.00000 -0.02921 21 2S -0.02785 -0.00001 0.00005 0.00004 -0.21775 22 2PX -0.01173 0.01046 -0.05698 0.11464 -0.01829 23 2PY -0.02900 0.04619 -0.04590 0.06868 -0.03816 24 2PZ 0.08556 -0.14307 0.01934 0.04857 0.00044 25 3S 0.17862 0.00003 -0.00016 -0.00008 0.62414 26 3PX -0.03190 -0.03624 0.19754 -0.39725 -0.34106 27 3PY 0.32201 -0.16006 0.15900 -0.23806 0.63560 28 3PZ -0.48294 0.49581 -0.06708 -0.16829 0.14543 29 4XX -0.16181 0.17315 -0.00521 -0.09752 0.03484 30 4YY -0.03081 0.11799 -0.15038 0.24576 0.26539 31 4ZZ 0.20572 -0.29115 0.15557 -0.14825 -0.20722 32 4XY -0.16844 0.08152 -0.11903 0.20229 -0.55793 33 4XZ -0.22629 0.29899 0.02650 -0.24376 -0.12732 34 4YZ -0.06703 0.03408 0.00678 -0.03589 0.19810 35 3 H 1S -0.31863 0.38108 -0.10978 -0.00547 0.04206 36 2S 0.05048 0.00110 -0.00031 -0.00002 -0.02010 37 3PX 0.03568 0.03818 0.00460 0.10573 0.09558 38 3PY -0.15458 0.08870 -0.01610 0.06295 -0.12515 39 3PZ 0.16697 -0.20558 0.06555 0.04603 -0.06347 40 4 H 1S 0.20053 -0.22548 -0.08203 0.31581 0.03666 41 2S 0.01230 -0.00062 -0.00022 0.00091 -0.02097 42 3PX -0.00879 -0.04471 -0.08983 0.12609 0.10672 43 3PY -0.04522 0.00373 -0.07449 0.06025 -0.12733 44 3PZ 0.17537 -0.14435 0.03387 0.12766 -0.01404 45 5 H 1S 0.17245 -0.15562 0.19177 -0.31037 0.12928 46 2S 0.01436 -0.00046 0.00055 -0.00086 -0.00588 47 3PX -0.03549 0.04153 -0.10571 0.15223 0.05670 48 3PY -0.06791 0.06231 -0.06314 0.10693 -0.21333 49 3PZ 0.16022 -0.12938 -0.03459 -0.01100 -0.03120 50 6 C 1S -0.00441 0.00000 0.00000 0.00000 0.00347 51 2S -0.03023 0.00005 -0.00005 0.00002 0.02586 52 2PX -0.05504 -0.07130 -0.06755 -0.00436 0.01473 53 2PY -0.00339 0.02999 -0.03202 -0.14955 -0.09317 54 2PZ 0.07119 0.08967 0.08149 -0.00311 -0.01971 55 3S 0.19388 -0.00012 0.00012 -0.00006 -0.07413 56 3PX 0.48969 0.24710 0.23411 0.01507 -0.09923 57 3PY 0.01362 -0.10391 0.11102 0.51827 0.23337 58 3PZ -0.30987 -0.31079 -0.28239 0.01081 -0.00214 59 4XX 0.06656 -0.05240 -0.04626 0.00514 -0.01864 60 4YY -0.32491 -0.22438 -0.22635 -0.04829 0.05097 61 4ZZ 0.27258 0.27678 0.27263 0.04315 -0.04337 62 4XY 0.01873 0.11055 -0.05700 -0.39841 -0.19029 63 4XZ -0.05098 -0.08932 -0.09847 -0.04039 -0.07257 64 4YZ -0.05770 -0.07953 -0.02092 0.13136 0.03721 65 7 H 1S 0.17774 0.06019 0.19197 0.34179 0.10860 66 2S 0.01626 0.00016 0.00052 0.00099 0.02089 67 3PX -0.11177 -0.08192 -0.03731 -0.04337 -0.04027 68 3PY -0.02463 0.02502 -0.09903 -0.19474 -0.05904 69 3PZ 0.13423 0.10363 0.04409 0.04900 -0.00713 70 8 H 1S 0.19471 0.22545 0.08197 -0.31579 -0.15458 71 2S 0.01502 0.00066 0.00024 -0.00089 -0.02197 72 3PX -0.10996 -0.04736 -0.08313 0.03701 0.09741 73 3PY 0.01269 0.10569 -0.02955 -0.17833 -0.08084 74 3PZ 0.14006 0.06875 0.10240 -0.06185 0.01884 75 9 H 1S -0.31345 -0.28562 -0.27392 -0.02600 0.02126 76 2S 0.05240 -0.00082 -0.00081 -0.00008 0.00667 77 3PX -0.21171 -0.10962 -0.10584 -0.00821 0.01355 78 3PY -0.00460 -0.03027 0.02125 -0.12798 -0.01269 79 3PZ 0.08733 0.12802 0.12649 0.00239 -0.00550 80 10 C 1S 0.01200 0.00000 0.00000 0.00000 0.00450 81 2S 0.08216 0.00000 -0.00003 -0.00005 0.03357 82 2PX 0.00127 0.10733 0.09987 0.00952 0.01758 83 2PY 0.00217 -0.10918 0.11045 0.00826 -0.09423 84 2PZ 0.00700 0.02970 0.04444 0.00406 -0.00444 85 3S -0.52721 -0.00001 0.00006 0.00013 -0.09624 86 3PX -0.18847 -0.37197 -0.34614 -0.03297 -0.07871 87 3PY -0.05333 0.37838 -0.38270 -0.02863 0.22530 88 3PZ 0.46320 -0.10291 -0.15407 -0.01413 0.10960 89 4XX 0.07044 -0.10809 -0.11840 -0.01112 0.02664 90 4YY 0.13359 0.21696 0.23939 0.02237 0.05249 91 4ZZ -0.24272 -0.10888 -0.12098 -0.01123 -0.09348 92 4XY -0.00149 -0.28872 0.31934 0.02415 -0.18327 93 4XZ 0.14359 -0.23911 -0.18329 -0.01794 0.01584 94 4YZ 0.03469 0.09129 -0.04065 -0.00253 0.08932 95 11 H 1S -0.04052 0.28560 0.27394 0.02603 0.01525 96 2S -0.07683 0.00085 0.00079 0.00006 0.00665 97 3PX 0.03478 0.16247 0.15356 0.01562 0.01324 98 3PY 0.01248 -0.07857 0.08459 -0.06460 -0.01214 99 3PZ -0.09419 0.04815 0.05805 0.00015 -0.01280 100 12 H 1S -0.05148 -0.38108 0.10965 0.00550 -0.15521 101 2S -0.07604 -0.00110 0.00034 0.00000 -0.02114 102 3PX 0.04228 0.13265 0.05083 0.06317 0.07239 103 3PY 0.00627 -0.18283 0.10640 0.04197 -0.07426 104 3PZ -0.08945 0.03781 0.02522 0.02584 -0.08214 105 13 H 1S -0.06857 0.09547 -0.38358 -0.03149 0.10788 106 2S -0.07478 0.00026 -0.00112 -0.00012 0.02174 107 3PX 0.04191 0.06444 0.13023 -0.04692 -0.03095 108 3PY 0.01928 -0.10439 0.17895 0.05029 -0.05988 109 3PZ -0.08455 0.01350 0.06565 -0.01235 0.01410 110 14 C 1S -0.00353 0.00000 0.00000 0.00000 0.02123 111 2S -0.02416 -0.00006 -0.00005 0.00002 0.15830 112 2PX -0.01466 -0.04643 0.02461 -0.11980 0.04867 113 2PY 0.01764 0.03303 -0.03253 0.07265 -0.05131 114 2PZ 0.08965 0.02371 -0.14525 -0.04946 -0.01932 115 3S 0.15494 0.00013 0.00016 -0.00008 -0.45373 116 3PX 0.00331 0.16091 -0.08537 0.41519 0.14907 117 3PY -0.23954 -0.11449 0.11271 -0.25175 0.53946 118 3PZ -0.53226 -0.08217 0.50339 0.17144 0.00104 119 4XX -0.17326 -0.01260 0.16979 0.10351 -0.01592 120 4YY -0.04612 -0.11061 0.13734 -0.21984 -0.17493 121 4ZZ 0.23075 0.12323 -0.30712 0.11632 0.12323 122 4XY 0.19212 0.09657 -0.14345 0.17204 -0.45945 123 4XZ -0.19486 0.02953 0.25523 0.30207 0.01642 124 4YZ 0.01778 -0.04590 0.05484 -0.09296 0.10572 125 15 H 1S 0.18149 0.15562 -0.19179 0.31031 -0.16585 126 2S 0.01011 0.00043 -0.00053 0.00090 -0.00742 127 3PX -0.04607 -0.09067 0.06177 -0.15946 -0.02216 128 3PY 0.04041 0.05328 -0.05313 0.10091 -0.20900 129 3PZ 0.17087 -0.03259 -0.13765 0.01086 -0.00875 130 16 H 1S 0.19239 -0.06018 -0.19187 -0.34183 0.00460 131 2S 0.00930 -0.00018 -0.00056 -0.00097 0.02033 132 3PX -0.01649 -0.08087 -0.02885 -0.13944 -0.05234 133 3PY 0.01936 0.05935 0.00645 0.08175 -0.09145 134 3PZ 0.18118 0.04983 -0.13402 -0.12616 0.00368 135 17 H 1S -0.32674 -0.09545 0.38366 0.03152 0.01005 136 2S 0.04750 -0.00029 0.00111 0.00008 0.02121 137 3PX 0.02530 0.01595 0.04959 -0.10245 -0.04823 138 3PY 0.12989 -0.00198 -0.06233 0.06071 -0.09046 139 3PZ 0.19072 0.06220 -0.21499 -0.05048 0.00882 101 102 103 104 105 V V V V V Eigenvalues -- 1.96535 1.96536 2.14680 2.14681 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 -0.12576 0.04590 0.00001 0.00000 -0.00001 4 2PY -0.02058 0.02994 0.00001 0.00001 0.00001 5 2PZ -0.05080 -0.12576 -0.00001 0.00000 -0.00001 6 3S -0.00002 0.00009 -0.00013 -0.00006 -0.00012 7 3PX 0.68097 -0.24856 -0.00004 -0.00001 0.00005 8 3PY 0.11143 -0.16214 -0.00004 -0.00003 -0.00007 9 3PZ 0.27507 0.68099 0.00005 0.00003 0.00005 10 4S 0.00001 -0.00006 0.00017 0.00009 0.00017 11 4PX 0.00538 -0.00197 -0.00007 0.00021 -0.00010 12 4PY 0.00085 -0.00129 0.00005 -0.00003 -0.00014 13 4PZ 0.00213 0.00531 0.00010 0.00002 -0.00018 14 5XX -0.16239 -0.16361 0.00004 0.00000 0.00002 15 5YY 0.34858 -0.25269 0.00001 0.00002 0.00001 16 5ZZ -0.18618 0.41626 0.00005 0.00002 0.00005 17 5XY 0.09830 -0.04902 -0.00003 -0.00003 -0.00006 18 5XZ -0.35404 -0.27747 -0.00001 -0.00005 0.00004 19 5YZ 0.01823 -0.04141 -0.00001 0.00003 0.00000 20 2 C 1S 0.01017 -0.00676 0.00000 0.00000 0.00000 21 2S 0.07581 -0.05043 0.00001 0.00006 0.00006 22 2PX -0.07510 0.02329 0.02929 0.00853 0.00638 23 2PY -0.03377 0.03395 0.01798 0.01431 -0.00036 24 2PZ -0.04111 -0.08536 0.01080 -0.03027 0.01823 25 3S -0.21730 0.14455 0.00000 -0.00015 -0.00017 26 3PX 0.32022 -0.14707 -0.34721 -0.10103 -0.07574 27 3PY -0.10488 0.04135 -0.21314 -0.16940 0.00436 28 3PZ 0.05067 0.24506 -0.12807 0.35890 -0.21629 29 4XX 0.07211 0.05769 0.22427 0.04929 0.05658 30 4YY -0.22937 0.16494 -0.20995 -0.16273 0.00241 31 4ZZ 0.12487 -0.20109 -0.01432 0.11342 -0.05901 32 4XY 0.08776 -0.07281 -0.11815 -0.00146 -0.04141 33 4XZ 0.16615 0.09178 0.02146 -0.16384 0.08557 34 4YZ -0.07033 0.03037 -0.08983 0.15481 -0.10565 35 3 H 1S -0.00165 0.16765 -0.00106 -0.03406 0.01584 36 2S 0.00911 0.02107 0.00886 0.28110 -0.13049 37 3PX -0.04019 0.08037 0.16673 -0.18583 0.14857 38 3PY 0.03444 -0.05400 0.11564 0.36122 -0.13002 39 3PZ 0.00913 -0.11467 0.06969 -0.00723 0.02861 40 4 H 1S -0.16157 -0.04937 -0.03043 0.01366 -0.01735 41 2S -0.01693 -0.01428 0.25102 -0.11256 0.14305 42 3PX -0.13427 -0.00477 -0.07723 0.16345 -0.10577 43 3PY 0.07557 -0.00881 0.36374 -0.03020 0.14364 44 3PZ -0.04061 -0.03065 0.07520 -0.18502 0.11535 45 5 H 1S 0.09082 -0.07013 0.03149 0.02043 0.00154 46 2S 0.02415 -0.01766 -0.25986 -0.16859 -0.01260 47 3PX -0.04718 0.02880 0.31009 0.13864 0.04450 48 3PY -0.02380 0.02399 -0.23407 -0.13619 -0.01870 49 3PZ 0.00322 -0.01775 0.00249 -0.22084 0.10501 50 6 C 1S -0.02974 -0.01029 0.00000 0.00000 0.00000 51 2S -0.22168 -0.07674 0.00001 -0.00007 0.00004 52 2PX -0.03387 0.05144 0.00073 -0.00234 0.02375 53 2PY -0.01707 0.02025 -0.03504 0.01364 0.00409 54 2PZ 0.00868 -0.07342 -0.00290 0.00363 -0.02904 55 3S 0.63545 0.21996 -0.00004 0.00016 -0.00012 56 3PX 0.62188 0.05900 -0.00867 0.02770 -0.28143 57 3PY 0.01745 -0.05864 0.41531 -0.16169 -0.04855 58 3PZ 0.41483 0.33260 0.03425 -0.04320 0.34425 59 4XX 0.28457 0.16333 -0.00829 0.02443 -0.24528 60 4YY -0.34261 0.01504 -0.01404 0.00804 -0.02825 61 4ZZ 0.15273 -0.14560 0.02234 -0.03244 0.27351 62 4XY -0.06347 0.01342 0.24014 -0.09438 -0.01780 63 4XZ 0.55240 0.24075 0.01610 -0.01019 0.04418 64 4YZ -0.02972 0.01277 0.15183 -0.05784 -0.03241 65 7 H 1S 0.11616 -0.06785 -0.03004 0.01026 0.02010 66 2S -0.00851 -0.02054 0.24786 -0.08473 -0.16581 67 3PX -0.18209 0.00159 0.29792 -0.11379 -0.05493 68 3PY -0.05567 0.03058 -0.14473 0.05901 -0.01841 69 3PZ -0.10416 -0.03197 0.17209 -0.04353 -0.29971 70 8 H 1S 0.07188 -0.02878 0.03041 -0.01366 0.01734 71 2S -0.01571 -0.01418 -0.25096 0.11254 -0.14301 72 3PX -0.16032 -0.01833 -0.29498 0.11986 -0.02916 73 3PY 0.04193 -0.00483 -0.12471 0.04313 0.07225 74 3PZ -0.09230 -0.03868 -0.19788 0.10329 -0.27589 75 9 H 1S 0.02373 0.16990 -0.00036 0.00337 -0.03740 76 2S -0.02359 0.01818 0.00309 -0.02778 0.30873 77 3PX -0.11422 -0.03936 0.00703 -0.03788 0.40786 78 3PY 0.00469 0.01332 -0.20852 0.08394 0.00211 79 3PZ -0.11534 -0.16057 -0.01366 -0.00993 0.17939 80 10 C 1S 0.00092 0.03132 0.00000 0.00000 0.00000 81 2S 0.00684 0.23351 0.00006 0.00001 0.00000 82 2PX -0.08956 0.00740 -0.00033 0.00374 -0.03549 83 2PY -0.01473 0.01561 -0.00145 -0.03761 -0.00293 84 2PZ -0.03383 -0.01879 -0.00025 -0.00164 -0.01291 85 3S -0.01961 -0.66938 -0.00018 -0.00004 0.00000 86 3PX 0.21438 -0.26327 0.00396 -0.04417 0.42029 87 3PY 0.03484 -0.09294 0.01727 0.44568 0.03471 88 3PZ 0.10379 0.73219 0.00290 0.01956 0.15291 89 4XX 0.04638 0.20017 0.00128 -0.01583 0.13911 90 4YY -0.11921 0.31734 0.00181 0.03569 0.03319 91 4ZZ 0.06991 -0.61725 -0.00311 -0.01986 -0.17230 92 4XY -0.03958 -0.00372 0.00545 0.13247 0.03203 93 4XZ 0.15825 0.38750 -0.00192 0.03592 -0.24448 94 4YZ -0.00113 0.07464 -0.01043 -0.27227 -0.01067 95 11 H 1S -0.15569 -0.07359 0.00039 -0.00335 0.03737 96 2S -0.02452 0.01693 -0.00312 0.02772 -0.30866 97 3PX -0.05935 0.02057 -0.00246 0.02611 -0.25525 98 3PY 0.00463 0.01684 -0.00826 -0.22086 -0.05058 99 3PZ -0.10391 -0.19673 0.00306 -0.04919 0.36192 100 12 H 1S 0.05243 -0.05516 0.00109 0.03405 -0.01578 101 2S 0.00939 0.01993 -0.00887 -0.28103 0.13044 102 3PX -0.03170 0.08013 -0.00824 -0.15560 -0.12850 103 3PY 0.01876 -0.01717 -0.00735 -0.16901 -0.04282 104 3PZ 0.01153 -0.16889 0.00960 0.34721 -0.24248 105 13 H 1S 0.09671 -0.09431 -0.00145 -0.03070 -0.02159 106 2S 0.01661 0.01355 0.01196 0.25332 0.17825 107 3PX -0.04814 0.09424 0.00612 0.18021 -0.09978 108 3PY -0.04597 0.06612 -0.00431 -0.12297 0.05351 109 3PZ 0.02275 -0.17686 -0.01590 -0.32055 -0.29538 110 14 C 1S 0.01865 -0.01427 0.00000 0.00000 0.00000 111 2S 0.13903 -0.10636 -0.00003 0.00002 -0.00007 112 2PX -0.06467 0.01391 -0.02969 -0.00992 0.00534 113 2PY 0.02249 -0.00716 0.01853 0.00967 -0.00078 114 2PZ -0.04006 -0.08565 -0.00766 0.02827 0.02368 115 3S -0.39854 0.30489 0.00006 -0.00004 0.00016 116 3PX 0.39664 -0.21548 0.35189 0.11753 -0.06324 117 3PY 0.30675 -0.25951 -0.21960 -0.11474 0.00937 118 3PZ 0.05803 0.24330 0.09089 -0.33516 -0.28085 119 4XX 0.07279 0.05816 -0.21723 -0.05789 0.04965 120 4YY -0.32993 0.24286 0.22225 0.11907 -0.00742 121 4ZZ 0.19775 -0.25559 -0.00501 -0.06119 -0.04220 122 4XY -0.27275 0.20670 -0.12738 -0.03661 0.02723 123 4XZ 0.16041 0.09284 -0.03561 0.13810 0.11499 124 4YZ 0.04783 0.00350 -0.05162 0.17536 0.14867 125 15 H 1S 0.04119 -0.02620 -0.03148 -0.02042 -0.00152 126 2S 0.02392 -0.01743 0.25983 0.16859 0.01255 127 3PX -0.06011 0.04028 -0.30272 -0.14064 0.02549 128 3PY -0.04994 0.04314 -0.23986 -0.16961 -0.02161 129 3PZ 0.00500 -0.01966 -0.03512 0.17573 0.14106 130 16 H 1S -0.16694 -0.04467 0.03004 -0.01027 -0.02012 131 2S -0.00999 -0.02043 -0.24791 0.08469 0.16579 132 3PX -0.15834 0.01802 0.06456 -0.14129 -0.13004 133 3PY -0.10985 0.04617 0.36945 -0.03104 -0.17774 134 3PZ -0.05178 -0.02887 -0.01840 0.15876 0.12340 135 17 H 1S -0.00706 0.17247 0.00144 0.03071 0.02162 136 2S 0.01605 0.01494 -0.01197 -0.25334 -0.17833 137 3PX -0.06274 0.09941 -0.16680 0.14663 0.17729 138 3PY -0.07455 0.10617 0.12311 0.33277 0.18848 139 3PZ 0.01281 -0.11321 -0.05112 0.05119 0.05884 106 107 108 109 110 V V V V V Eigenvalues -- 2.19106 2.19107 2.19108 2.19407 2.19407 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 -0.00088 0.00044 -0.00019 0.00000 0.00001 4 2PY -0.00036 -0.00036 0.00084 0.00000 -0.00001 5 2PZ 0.00031 0.00080 0.00046 0.00000 0.00001 6 3S -0.00010 -0.00008 0.00001 -0.00011 0.00015 7 3PX -0.03277 0.01672 -0.00661 -0.00003 0.00005 8 3PY -0.01337 -0.01346 0.03228 -0.00008 0.00005 9 3PZ 0.01203 0.03070 0.01783 -0.00001 -0.00003 10 4S 0.00025 0.00019 0.00005 0.00017 -0.00027 11 4PX -0.73633 0.37520 -0.14967 -0.00100 0.00208 12 4PY -0.30097 -0.30194 0.72356 -0.00171 0.00015 13 4PZ 0.26939 0.68792 0.39912 -0.00033 0.00010 14 5XX 0.00833 -0.13782 -0.05247 -0.07282 0.24167 15 5YY -0.26774 0.05074 -0.05779 0.00781 -0.14435 16 5ZZ 0.25947 0.08713 0.11025 0.06508 -0.09742 17 5XY -0.09941 -0.07744 0.28484 0.06841 0.03688 18 5XZ 0.04485 -0.28122 -0.05215 0.03767 -0.12159 19 5YZ -0.01652 0.01979 -0.09433 0.26072 0.07198 20 2 C 1S -0.00573 0.00739 -0.01809 0.00002 0.00002 21 2S -0.10949 0.14114 -0.34543 0.00042 0.00043 22 2PX -0.02377 -0.00552 0.06189 0.03507 -0.04934 23 2PY -0.05062 0.02188 -0.05441 0.00776 -0.04387 24 2PZ 0.00828 0.05417 -0.00187 0.06423 0.03244 25 3S 0.26914 -0.34696 0.84907 -0.00103 -0.00102 26 3PX -0.16447 0.13266 -0.21832 0.09079 -0.12668 27 3PY 0.04611 -0.15468 0.37675 0.01936 -0.11365 28 3PZ 0.06091 0.06390 0.13030 0.16526 0.08329 29 4XX 0.10449 -0.12935 -0.03272 -0.15387 0.10329 30 4YY -0.19542 -0.06808 0.20463 0.05842 -0.25570 31 4ZZ 0.13417 0.14171 -0.03553 0.09528 0.15223 32 4XY -0.18369 0.10119 -0.09796 0.08940 -0.11700 33 4XZ -0.03468 -0.19590 -0.12289 -0.20760 -0.08090 34 4YZ 0.03534 0.05278 0.08549 0.11424 0.04210 35 3 H 1S -0.07694 -0.07190 -0.06305 -0.06789 -0.07112 36 2S 0.16511 0.20919 0.07751 0.15446 0.16173 37 3PX 0.04880 -0.27189 -0.11647 -0.24390 -0.00887 38 3PY 0.28960 0.20423 0.01094 0.09369 0.24696 39 3PZ 0.07102 0.00376 -0.07455 -0.00278 0.09703 40 4 H 1S -0.05863 0.10781 0.00482 0.09551 -0.02294 41 2S 0.11979 -0.23406 -0.08988 -0.21700 0.05223 42 3PX 0.05931 0.20345 0.10208 0.19753 0.06930 43 3PY 0.25841 -0.19341 -0.14891 -0.20840 0.17086 44 3PZ -0.08443 -0.19357 -0.01018 -0.09421 -0.11478 45 5 H 1S 0.09214 0.02008 -0.07879 -0.02745 0.09424 46 2S -0.25197 -0.01765 0.11634 0.06241 -0.21411 47 3PX 0.23623 -0.04828 -0.13803 -0.10269 0.14894 48 3PY -0.27086 0.02484 0.05892 0.08234 -0.23105 49 3PZ -0.11127 -0.23817 -0.05280 -0.17628 -0.12024 50 6 C 1S 0.00948 -0.01782 -0.00265 0.00002 -0.00004 51 2S 0.18113 -0.34038 -0.05059 0.00042 -0.00077 52 2PX 0.00504 -0.07254 -0.02366 -0.01401 0.04415 53 2PY -0.02128 -0.01454 0.04617 0.06897 0.02539 54 2PZ 0.05820 -0.03466 0.01348 0.02136 -0.05331 55 3S -0.44526 0.83667 0.12437 -0.00105 0.00190 56 3PX -0.24296 0.31814 0.01896 -0.03670 0.11482 57 3PY -0.03505 -0.05388 0.09811 0.17778 0.06535 58 3PZ -0.07843 0.31123 0.08724 0.05448 -0.13631 59 4XX -0.18362 0.07121 -0.04956 -0.05781 0.17162 60 4YY -0.08617 -0.10613 -0.06274 -0.03294 0.10724 61 4ZZ 0.19827 0.16931 0.13228 0.09059 -0.27855 62 4XY -0.08527 -0.09559 0.25612 0.27692 0.08187 63 4XZ -0.12005 0.14868 0.03071 0.01665 0.01565 64 4YZ -0.03406 -0.02899 0.00555 0.05282 0.05199 65 7 H 1S 0.10084 0.00535 -0.06977 -0.06761 -0.07142 66 2S -0.20785 -0.09010 0.16063 0.15377 0.16223 67 3PX -0.10902 -0.11881 0.27700 0.24901 0.09260 68 3PY 0.00278 -0.03091 -0.13688 -0.07342 0.05787 69 3PZ -0.29078 -0.13806 0.00040 0.02437 0.24295 70 8 H 1S 0.03867 -0.05338 0.10354 0.09553 -0.02335 71 2S -0.05452 0.05475 -0.26686 -0.21707 0.05295 72 3PX 0.09416 0.07249 -0.29472 -0.25876 -0.05430 73 3PY 0.10250 0.10947 -0.03951 -0.01494 -0.11728 74 3PZ -0.19046 -0.03985 -0.25147 -0.15530 0.17573 75 9 H 1S -0.06765 -0.08699 -0.05383 -0.02774 0.09445 76 2S 0.20774 0.13776 0.12139 0.06315 -0.21489 77 3PX 0.26284 0.15321 0.15048 0.06979 -0.22704 78 3PY 0.07402 0.07855 -0.23798 -0.20481 -0.04872 79 3PZ 0.19052 0.04567 0.06236 0.04022 -0.19201 80 10 C 1S 0.01267 0.01316 0.00900 0.00001 -0.00002 81 2S 0.24193 0.25133 0.17193 0.00009 -0.00031 82 2PX -0.01650 0.05409 0.01154 -0.01861 0.06695 83 2PY -0.01228 -0.01211 0.04990 -0.07033 -0.02151 84 2PZ -0.06560 -0.04265 -0.03366 -0.01224 0.02229 85 3S -0.59472 -0.61779 -0.42261 -0.00023 0.00078 86 3PX -0.18294 -0.03353 -0.07883 -0.04791 0.17261 87 3PY -0.05940 -0.06046 0.08646 -0.18113 -0.05534 88 3PZ 0.26659 0.33294 0.21791 -0.03133 0.05684 89 4XX 0.01209 0.02087 0.00505 -0.00748 0.04417 90 4YY -0.07076 0.12704 0.04808 -0.06248 0.10005 91 4ZZ -0.03685 -0.24714 -0.12101 0.06992 -0.14409 92 4XY -0.09092 -0.06594 0.20239 -0.20961 -0.04341 93 4XZ 0.23706 -0.09087 0.07605 0.05207 -0.24351 94 4YZ 0.05548 0.08319 -0.13815 0.19053 0.07648 95 11 H 1S -0.04731 0.11110 0.02066 -0.02786 0.09464 96 2S 0.17143 -0.21738 -0.01217 0.06334 -0.21526 97 3PX 0.10069 -0.16093 -0.01435 0.02576 -0.09809 98 3PY 0.10417 0.05997 -0.23259 0.20919 0.03731 99 3PZ -0.25263 0.23573 -0.03226 -0.06691 0.28286 100 12 H 1S 0.04073 -0.03503 0.11014 -0.06801 -0.07139 101 2S -0.04588 0.14328 -0.23290 0.15468 0.16224 102 3PX 0.17206 -0.01617 -0.16084 0.19614 -0.04284 103 3PY 0.06539 -0.03842 -0.13655 0.08947 -0.05631 104 3PZ 0.09777 -0.26462 0.25615 -0.14912 -0.25704 105 13 H 1S 0.10255 0.02363 -0.06259 0.09591 -0.02337 106 2S -0.19838 -0.00151 0.19335 -0.21806 0.05312 107 3PX 0.04715 -0.13827 0.19053 -0.14244 -0.14473 108 3PY -0.02044 0.12756 -0.05752 0.00124 0.11048 109 3PZ 0.27652 -0.07658 -0.25536 0.26817 -0.12062 110 14 C 1S -0.01641 -0.00272 0.01174 -0.00005 0.00003 111 2S -0.31351 -0.05204 0.22412 -0.00089 0.00057 112 2PX 0.01573 0.03391 -0.05374 -0.00248 -0.06170 113 2PY 0.07621 -0.00322 -0.02250 -0.00645 0.03999 114 2PZ 0.00625 0.04135 0.03261 -0.07336 -0.00142 115 3S 0.77058 0.12789 -0.55092 0.00217 -0.00138 116 3PX -0.27392 0.02322 0.10253 -0.00728 -0.15842 117 3PY -0.30495 -0.08543 0.28818 -0.01800 0.10393 118 3PZ 0.06731 0.09970 0.03325 -0.18873 -0.00373 119 4XX 0.07826 -0.14105 0.00941 0.07398 0.16295 120 4YY 0.00592 0.11287 -0.26474 0.05268 -0.23972 121 4ZZ 0.03961 0.04873 0.16685 -0.12630 0.07655 122 4XY 0.23129 -0.03980 0.00761 -0.01986 0.15184 123 4XZ -0.02445 -0.22523 -0.05112 0.21387 0.06647 124 4YZ -0.07826 -0.08139 -0.07450 0.16210 -0.02718 125 15 H 1S 0.02384 -0.04460 0.11186 -0.02788 0.09427 126 2S -0.12949 0.09819 -0.22530 0.06321 -0.21418 127 3PX 0.11196 -0.15811 0.18815 0.00797 0.17439 128 3PY 0.19775 -0.07881 0.20533 -0.08624 0.24237 129 3PZ -0.04383 -0.21474 -0.13341 0.20290 0.02980 130 16 H 1S -0.06479 0.10188 0.02216 -0.06804 -0.07098 131 2S 0.08898 -0.26305 -0.00407 0.15450 0.16145 132 3PX 0.07051 0.20134 0.08639 -0.20102 -0.04149 133 3PY -0.14825 0.31343 -0.10808 -0.10877 -0.24846 134 3PZ -0.05777 -0.10212 -0.16589 0.12723 -0.08319 135 17 H 1S -0.08342 -0.07793 -0.04512 0.09558 -0.02308 136 2S 0.13493 0.18051 0.16196 -0.21746 0.05261 137 3PX 0.03014 -0.29128 -0.04160 0.20403 0.12906 138 3PY -0.19527 -0.11521 -0.28266 0.22322 -0.16436 139 3PZ -0.01633 -0.06857 0.04715 -0.01784 0.05938 111 112 113 114 115 V V V V V Eigenvalues -- 2.41955 2.47498 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 -0.00001 3 2PX 0.00000 -0.00168 -0.00705 -0.00121 0.00000 4 2PY 0.00000 -0.00092 -0.00101 0.00722 0.00000 5 2PZ 0.00000 0.00709 -0.00180 0.00065 0.00000 6 3S 0.27066 0.00002 0.00001 0.00003 0.00009 7 3PX -0.00001 -0.01327 -0.05583 -0.00952 -0.00001 8 3PY 0.00000 -0.00728 -0.00802 0.05716 0.00001 9 3PZ 0.00001 0.05619 -0.01423 0.00516 -0.00001 10 4S -0.03085 -0.00013 -0.00004 -0.00005 0.00002 11 4PX 0.00002 -0.05229 -0.22010 -0.03760 -0.00001 12 4PY 0.00004 -0.02869 -0.03168 0.22544 0.00000 13 4PZ -0.00005 0.22153 -0.05618 0.02037 0.00000 14 5XX -0.05934 0.00111 -0.00086 0.00000 0.06399 15 5YY -0.05935 0.00128 0.00234 0.00021 -0.03668 16 5ZZ -0.05935 -0.00242 -0.00149 -0.00023 -0.02743 17 5XY 0.00000 0.00001 0.00052 -0.00294 0.00584 18 5XZ 0.00000 0.00193 -0.00195 -0.00043 -0.03213 19 5YZ 0.00000 0.00030 0.00019 0.00087 0.00528 20 2 C 1S -0.00094 0.00065 0.00105 0.00246 0.00000 21 2S -0.11922 -0.04189 -0.06730 -0.15732 0.00001 22 2PX 0.03491 0.00410 0.02959 -0.01146 0.02824 23 2PY -0.04889 0.01150 0.01605 -0.01314 0.02286 24 2PZ -0.01325 -0.03565 0.01238 0.00332 -0.00999 25 3S 0.26191 0.00916 0.01463 0.03440 0.00000 26 3PX 0.11623 -0.09856 -0.21883 -0.29934 0.08466 27 3PY -0.16288 0.09271 0.15539 0.49617 0.06852 28 3PZ -0.04407 0.12703 0.02095 0.11624 -0.02993 29 4XX 0.02479 0.03701 0.07863 -0.00853 0.36303 30 4YY 0.15297 -0.07527 -0.10679 -0.13943 -0.14499 31 4ZZ -0.08923 0.05488 0.05486 0.21038 -0.21804 32 4XY -0.21539 0.10715 0.12472 0.32154 0.08138 33 4XZ -0.05832 -0.00083 0.01114 0.10467 -0.19095 34 4YZ 0.08171 0.04205 -0.09453 -0.12374 0.02716 35 3 H 1S -0.01296 -0.00783 -0.01711 -0.04056 -0.00066 36 2S -0.08163 0.12154 0.06697 0.14150 -0.04306 37 3PX -0.13904 0.02149 0.07631 0.24167 -0.28823 38 3PY 0.26917 -0.03200 -0.19360 -0.43355 -0.03357 39 3PZ -0.05815 0.00052 0.02350 0.08124 -0.11993 40 4 H 1S -0.01297 -0.01218 -0.01472 -0.04042 -0.00049 41 2S -0.08163 -0.00122 0.13501 0.14504 -0.03104 42 3PX -0.07886 0.03662 0.03506 0.14801 -0.19480 43 3PY 0.25413 -0.15957 -0.11468 -0.40657 -0.10590 44 3PZ 0.15611 -0.07442 -0.05198 -0.24842 0.24956 45 5 H 1S -0.01297 -0.01183 -0.01932 -0.03856 0.00115 46 2S -0.08163 0.00871 0.00536 0.19790 0.07409 47 3PX -0.25922 0.14502 0.22766 0.35826 0.18891 48 3PY 0.14517 -0.08360 -0.13527 -0.22374 -0.09860 49 3PZ 0.08302 -0.02183 -0.08720 -0.11707 -0.02563 50 6 C 1S -0.00094 0.00120 -0.00246 -0.00029 0.00000 51 2S -0.11920 -0.07669 0.15750 0.01875 0.00001 52 2PX -0.04775 0.02073 0.01280 0.00344 -0.02360 53 2PY 0.00220 0.00430 0.00648 -0.03797 -0.00599 54 2PZ -0.03872 -0.02782 -0.01030 -0.00579 0.02877 55 3S 0.26188 0.01684 -0.03440 -0.00408 -0.00004 56 3PX -0.15913 0.16524 -0.48499 -0.06279 -0.07073 57 3PY 0.00732 -0.02143 0.00376 0.10231 -0.01798 58 3PZ -0.12897 0.25133 -0.33881 -0.02834 0.08621 59 4XX 0.14090 -0.14545 0.11062 0.00768 0.34698 60 4YY -0.10785 0.14429 -0.20887 -0.03274 -0.27016 61 4ZZ 0.05548 0.03157 0.03576 0.01762 -0.07681 62 4XY -0.01326 0.00365 -0.02680 0.03174 0.02789 63 4XZ 0.23340 -0.13627 0.36462 0.04695 -0.20824 64 4YZ -0.01075 0.00350 -0.02797 0.08048 0.02007 65 7 H 1S -0.01296 -0.02085 0.03893 0.00705 -0.00066 66 2S -0.08164 0.03876 -0.18884 0.04582 -0.04308 67 3PX 0.17863 -0.17788 0.26737 0.06745 0.22961 68 3PY -0.12550 0.11654 -0.16317 -0.04659 -0.17936 69 3PZ 0.21804 -0.18283 0.32239 0.10443 -0.11698 70 8 H 1S -0.01296 -0.02059 0.03964 0.00214 -0.00048 71 2S -0.08165 0.04577 -0.16889 -0.09296 -0.03101 72 3PX 0.17550 -0.17124 0.27386 -0.00665 0.22290 73 3PY 0.09693 -0.09127 0.12686 -0.00623 0.20805 74 3PZ 0.23452 -0.19133 0.36341 -0.02843 -0.13597 75 9 H 1S -0.01295 -0.01684 0.04111 0.00506 0.00115 76 2S -0.08165 0.15158 -0.12724 -0.01061 0.07410 77 3PX 0.29883 -0.14253 0.49891 0.06412 -0.20680 78 3PY -0.00150 0.00025 -0.00771 0.02637 0.03371 79 3PZ 0.07682 -0.04887 0.14619 0.02057 -0.04661 80 10 C 1S -0.00094 -0.00273 -0.00028 -0.00018 0.00000 81 2S -0.11918 0.17493 0.01804 0.01148 0.00001 82 2PX -0.02064 -0.00287 0.03601 0.00559 -0.03540 83 2PY -0.00458 0.00225 0.00508 -0.03827 0.00394 84 2PZ 0.05778 -0.00466 0.01288 -0.00129 -0.01234 85 3S 0.26193 -0.03831 -0.00388 -0.00254 -0.00002 86 3PX -0.06880 -0.20903 -0.11706 -0.02890 -0.10607 87 3PY -0.01525 -0.05395 -0.01833 0.09749 0.01181 88 3PZ 0.19253 0.61842 0.02870 0.04313 -0.03696 89 4XX -0.06184 -0.16617 -0.09412 -0.02161 0.39193 90 4YY -0.10613 -0.25290 0.00962 -0.00015 -0.26960 91 4ZZ 0.25650 0.34968 0.07735 0.01720 -0.12233 92 4XY 0.01193 0.02109 -0.00137 -0.01320 0.03809 93 4XZ -0.15055 -0.25516 0.02165 -0.00957 -0.12115 94 4YZ -0.03338 -0.05098 0.00743 -0.09174 0.02074 95 11 H 1S -0.01295 0.04399 0.00741 0.00329 0.00115 96 2S -0.08166 -0.18843 0.06126 -0.00074 0.07410 97 3PX 0.21544 0.34971 0.10282 0.03212 -0.15034 98 3PY 0.01938 0.03236 0.00533 0.02987 -0.04610 99 3PZ -0.22013 -0.38783 -0.10438 -0.03265 0.14610 100 12 H 1S -0.01295 0.04459 0.00350 0.00026 -0.00066 101 2S -0.08167 -0.17145 -0.04843 -0.08668 -0.04308 102 3PX 0.03184 0.06951 -0.01634 0.00535 0.24492 103 3PY 0.13286 0.21866 -0.00581 -0.01996 0.19587 104 3PZ -0.27673 -0.49175 -0.02780 0.04785 -0.01521 105 13 H 1S -0.01295 0.04433 0.00281 0.00518 -0.00048 106 2S -0.08166 -0.17849 -0.06842 0.05211 -0.03103 107 3PX 0.03501 0.07497 -0.01559 -0.00193 0.27396 108 3PY -0.08965 -0.13985 0.01462 -0.02366 -0.19077 109 3PZ -0.29324 -0.51051 -0.00407 -0.10688 -0.00245 110 14 C 1S -0.00093 0.00088 0.00169 -0.00199 0.00000 111 2S -0.11920 -0.05630 -0.10822 0.12710 0.00001 112 2PX 0.03350 0.00272 0.02545 0.02017 0.03076 113 2PY 0.05127 -0.00452 -0.01267 -0.01696 -0.02081 114 2PZ -0.00582 -0.03638 0.01153 -0.00583 -0.00644 115 3S 0.26186 0.01228 0.02361 -0.02779 -0.00001 116 3PX 0.11156 -0.12036 -0.28446 0.20238 0.09214 117 3PY 0.17082 -0.16142 -0.29971 0.43560 -0.06237 118 3PZ -0.01932 0.11533 0.00744 -0.02896 -0.01931 119 4XX 0.01425 0.04140 0.08259 0.02096 0.35796 120 4YY 0.17897 -0.08237 -0.17707 0.12694 -0.15074 121 4ZZ -0.10469 0.06330 0.13741 -0.19833 -0.20721 122 4XY 0.21674 -0.13271 -0.20426 0.26977 -0.01429 123 4XZ -0.02457 -0.00935 0.00659 -0.05548 -0.21250 124 4YZ -0.03762 -0.05738 0.07802 -0.04615 0.05304 125 15 H 1S -0.01296 -0.01532 -0.02920 0.03020 0.00115 126 2S -0.08166 0.02823 0.06065 -0.18654 0.07408 127 3PX -0.25489 0.17353 0.31135 -0.25864 0.16819 128 3PY -0.16303 0.11192 0.21535 -0.18528 0.11099 129 3PZ 0.06019 -0.01613 -0.08611 0.05894 -0.07386 130 16 H 1S -0.01296 -0.01591 -0.02531 0.03325 -0.00066 131 2S -0.08164 0.01122 0.17034 -0.10062 -0.04306 132 3PX -0.07138 0.04486 0.06822 -0.11775 -0.18631 133 3PY -0.27650 0.21107 0.23912 -0.37149 0.01707 134 3PZ 0.11675 -0.06763 -0.08442 0.16236 0.25211 135 17 H 1S -0.01295 -0.01156 -0.02773 0.03312 -0.00048 136 2S -0.08163 0.13400 0.10230 -0.10415 -0.03102 137 3PX -0.13160 0.04224 0.13230 -0.19722 -0.30202 138 3PY -0.26146 0.07126 0.30094 -0.34756 0.08867 139 3PZ -0.09750 0.01887 0.09047 -0.12308 -0.11114 116 117 118 119 120 V V V V V Eigenvalues -- 2.61128 2.65358 2.65359 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 0.00000 0.00000 0.00000 0.00000 0.01519 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00132 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00690 6 3S -0.00006 -0.00003 -0.00006 0.00000 0.00009 7 3PX 0.00000 0.00001 0.00000 0.00001 -0.08993 8 3PY -0.00001 0.00000 0.00001 0.00000 -0.00781 9 3PZ 0.00000 0.00002 0.00000 0.00000 0.04083 10 4S 0.00004 0.00000 0.00005 -0.00003 -0.00014 11 4PX 0.00003 -0.00002 -0.00009 -0.00005 0.67956 12 4PY 0.00003 -0.00001 -0.00002 0.00004 0.05892 13 4PZ 0.00001 -0.00015 -0.00005 -0.00001 -0.30858 14 5XX -0.00644 0.00002 0.00003 0.00001 0.00081 15 5YY -0.00501 0.00000 0.00002 -0.00001 0.09602 16 5ZZ 0.01151 0.00002 0.00002 0.00000 -0.09691 17 5XY 0.01906 0.00000 -0.00002 0.00000 0.00330 18 5XZ 0.00347 0.00001 0.00000 0.00001 -0.01372 19 5YZ 0.06867 0.00000 0.00001 0.00000 0.01533 20 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.01011 21 2S 0.00000 -0.00002 -0.00002 -0.00002 -0.05280 22 2PX -0.01286 -0.03095 -0.01398 0.00697 0.00315 23 2PY 0.00041 -0.01762 -0.01060 0.01515 0.00988 24 2PZ -0.03542 -0.01649 0.00229 -0.03759 -0.00192 25 3S 0.00001 0.00001 0.00000 0.00005 -0.17513 26 3PX -0.03857 0.33407 0.15094 -0.07519 -0.23953 27 3PY 0.00121 0.19026 0.11444 -0.16348 -0.25971 28 3PZ -0.10618 0.17803 -0.02471 0.40579 0.12083 29 4XX 0.00285 0.25398 0.16158 -0.25558 -0.32017 30 4YY -0.03496 -0.04760 -0.04144 0.09518 0.12936 31 4ZZ 0.03212 -0.20638 -0.12012 0.16040 0.23668 32 4XY 0.09920 0.02795 0.04720 -0.15281 -0.05849 33 4XZ 0.09554 -0.25180 -0.09892 -0.00632 0.17641 34 4YZ 0.39617 -0.24818 -0.01459 -0.35775 -0.07059 35 3 H 1S -0.00094 0.00124 -0.00249 0.01264 0.03751 36 2S -0.06070 0.02443 -0.04918 0.24989 0.04773 37 3PX 0.08860 -0.36524 -0.16809 0.09917 0.31541 38 3PY 0.25165 -0.24159 -0.05938 -0.15427 -0.02363 39 3PZ 0.03145 -0.15076 -0.06249 0.01169 0.14402 40 4 H 1S 0.00105 -0.01102 -0.00295 -0.00614 0.02241 41 2S 0.06765 -0.21770 -0.05822 -0.12116 0.01336 42 3PX -0.03293 -0.16173 -0.11141 0.19624 0.21155 43 3PY -0.24117 0.02752 -0.06296 0.31067 0.10542 44 3PZ -0.00657 0.18600 0.12980 -0.23267 -0.29931 45 5 H 1S -0.00011 0.00978 0.00544 -0.00651 -0.03913 46 2S -0.00696 0.19326 0.10742 -0.12870 -0.12664 47 3PX 0.07826 0.03460 0.05705 -0.18462 -0.14919 48 3PY -0.01475 -0.06635 -0.04634 0.08457 0.11258 49 3PZ 0.34401 -0.29762 -0.03087 -0.37709 -0.02444 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00826 51 2S 0.00000 -0.00002 0.00003 -0.00001 0.04314 52 2PX 0.00275 -0.00109 -0.01985 -0.01755 0.00237 53 2PY -0.03719 0.04069 -0.00931 0.00517 0.00117 54 2PZ -0.00549 0.00367 0.02399 0.02195 -0.01021 55 3S 0.00000 -0.00005 -0.00009 -0.00004 0.14319 56 3PX 0.00820 0.01188 0.21443 0.18955 -0.22043 57 3PY -0.11142 -0.43930 0.10051 -0.05582 -0.04294 58 3PZ -0.01645 -0.03962 -0.25888 -0.23698 0.32735 59 4XX -0.03316 -0.00637 -0.27438 -0.23962 0.34318 60 4YY -0.02793 -0.05317 0.26614 0.21314 -0.29986 61 4ZZ 0.06107 0.05954 0.00822 0.02649 -0.08080 62 4XY 0.02481 -0.03815 -0.01575 -0.02604 0.02468 63 4XZ 0.01562 -0.00433 0.18759 0.16099 -0.18282 64 4YZ 0.41566 0.45804 -0.05795 0.09875 -0.00483 65 7 H 1S -0.00095 -0.01075 0.00682 0.00239 -0.03235 66 2S -0.06068 -0.21255 0.13435 0.04723 -0.04281 67 3PX -0.01457 -0.03508 -0.22092 -0.20348 0.27902 68 3PY 0.01719 0.06635 0.15215 0.15393 -0.22788 69 3PZ 0.26765 0.28540 0.13047 0.20676 -0.12885 70 8 H 1S 0.00105 0.01102 0.00295 0.00613 -0.02894 71 2S 0.06763 0.21765 0.05822 0.12117 -0.03507 72 3PX -0.02834 0.02085 -0.22656 -0.18860 0.27135 73 3PY 0.01853 0.09827 -0.21324 -0.15186 0.25653 74 3PZ -0.24110 -0.26426 0.20209 0.08812 -0.11553 75 9 H 1S -0.00010 -0.00026 -0.00973 -0.00852 0.04428 76 2S -0.00694 -0.00511 -0.19261 -0.16839 0.13150 77 3PX 0.01440 -0.00333 0.13141 0.11271 -0.18552 78 3PY 0.35142 0.48288 -0.08704 0.08020 0.01906 79 3PZ 0.03064 0.03727 0.04893 0.05437 -0.07496 80 10 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01303 81 2S -0.00001 0.00001 -0.00002 -0.00001 0.06804 82 2PX 0.00278 0.00085 0.02945 0.02654 0.00468 83 2PY 0.03739 -0.00415 0.02718 -0.03170 -0.00027 84 2PZ 0.00396 -0.00002 0.01268 0.00697 0.00941 85 3S 0.00000 0.00005 0.00001 0.00002 0.22576 86 3PX 0.00833 -0.00915 -0.31793 -0.28647 -0.27773 87 3PY 0.11201 0.04483 -0.29351 0.34234 -0.00753 88 3PZ 0.01185 0.00026 -0.13686 -0.07524 -0.16099 89 4XX -0.04154 0.00829 0.34390 0.29149 0.27792 90 4YY -0.01780 -0.01097 -0.22817 -0.25565 -0.25808 91 4ZZ 0.05934 0.00268 -0.11572 -0.03584 -0.07896 92 4XY 0.19255 0.02809 -0.16988 0.22263 0.00974 93 4XZ 0.02056 -0.00013 -0.07259 -0.04319 -0.11915 94 4YZ 0.36904 0.03738 -0.26711 0.27261 -0.03168 95 11 H 1S -0.00010 0.00025 0.00974 0.00851 0.03097 96 2S -0.00696 0.00512 0.19259 0.16838 0.11897 97 3PX 0.01912 -0.00148 -0.08718 -0.06685 -0.06541 98 3PY -0.35029 -0.04827 0.31672 -0.38040 0.00638 99 3PZ -0.03997 -0.00054 0.13867 0.07248 0.11812 100 12 H 1S -0.00095 -0.00124 0.00248 -0.01265 -0.02719 101 2S -0.06070 -0.02440 0.04917 -0.24991 -0.01337 102 3PX -0.14958 -0.01043 0.38828 0.11361 0.23694 103 3PY -0.02291 -0.00273 0.22744 0.10511 0.22164 104 3PZ -0.22193 -0.02229 0.19368 -0.13888 -0.02797 105 13 H 1S 0.00105 0.00098 -0.01223 0.00413 -0.03058 106 2S 0.06765 0.01932 -0.24175 0.08153 -0.02107 107 3PX 0.10152 0.02541 0.16748 0.37541 0.23209 108 3PY -0.01598 -0.01506 -0.11161 -0.22928 -0.20422 109 3PZ 0.22073 0.02241 -0.13064 0.17727 -0.07926 110 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.01118 111 2S 0.00001 0.00001 0.00000 0.00002 -0.05841 112 2PX 0.00734 0.03119 0.00439 -0.01594 0.00274 113 2PY -0.00061 -0.01893 -0.00729 0.01139 -0.00966 114 2PZ 0.03697 0.01283 -0.03894 0.00868 -0.00317 115 3S -0.00004 -0.00001 0.00003 0.00001 -0.19371 116 3PX 0.02199 -0.33679 -0.04740 0.17211 -0.22961 117 3PY -0.00180 0.20433 0.07860 -0.12301 0.22633 118 3PZ 0.11074 -0.13842 0.42036 -0.09362 0.15215 119 4XX -0.07584 -0.25595 -0.23100 0.20363 -0.30378 120 4YY -0.03377 0.11186 0.00339 -0.05255 0.10814 121 4ZZ 0.10961 0.14407 0.22760 -0.15110 0.24638 122 4XY 0.11804 -0.01781 0.13867 -0.04363 0.01309 123 4XZ -0.05231 0.25635 -0.01588 -0.11157 0.17135 124 4YZ 0.38484 -0.24721 0.33962 -0.01357 0.05593 125 15 H 1S -0.00010 -0.00977 -0.00544 0.00652 -0.03613 126 2S -0.00696 -0.19329 -0.10741 0.12872 -0.12381 127 3PX -0.11175 -0.03523 -0.17298 0.08044 -0.13232 128 3PY 0.01360 -0.10970 -0.02262 0.05881 -0.10508 129 3PZ -0.33461 0.27328 -0.39387 0.02071 -0.04439 130 16 H 1S -0.00094 0.01076 -0.00679 -0.00239 0.02202 131 2S -0.06068 0.21254 -0.13433 -0.04722 0.00847 132 3PX 0.07559 0.16236 0.18261 -0.14335 0.20278 133 3PY -0.24590 0.05320 -0.26132 0.07376 -0.04758 134 3PZ -0.07719 -0.18263 -0.24937 0.17777 -0.30106 135 17 H 1S 0.00105 -0.00097 0.01224 -0.00412 0.03710 136 2S 0.06763 -0.01926 0.24174 -0.08152 0.04280 137 3PX -0.04023 0.36926 0.06023 -0.19076 0.30058 138 3PY 0.23860 -0.24466 0.16807 0.04872 0.01829 139 3PZ 0.02698 0.11340 0.02368 -0.06051 0.14454 121 122 123 124 125 V V V V V Eigenvalues -- 2.67379 2.67380 2.95815 3.00643 3.00644 1 1 P 1S 0.00000 0.00000 0.02207 0.00000 0.00000 2 2S 0.00000 0.00000 -0.15070 0.00001 -0.00001 3 2PX 0.00693 0.00110 0.00000 -0.02175 -0.01581 4 2PY -0.00540 0.01578 0.00000 0.01583 -0.02164 5 2PZ 0.01423 0.00545 0.00000 0.00063 -0.00244 6 3S -0.00008 0.00004 0.71517 -0.00002 0.00006 7 3PX -0.04105 -0.00654 0.00000 0.10115 0.07353 8 3PY 0.03197 -0.09343 -0.00001 -0.07360 0.10061 9 3PZ -0.08429 -0.03225 0.00000 -0.00294 0.01137 10 4S 0.00013 -0.00005 1.34483 -0.00011 0.00002 11 4PX 0.31031 0.04954 0.00000 0.32898 0.23918 12 4PY -0.24168 0.70620 -0.00004 -0.23939 0.32719 13 4PZ 0.63702 0.24376 0.00002 -0.00956 0.03694 14 5XX -0.04892 -0.01626 -0.37742 -0.02407 -0.02426 15 5YY 0.01426 0.00720 -0.37741 0.10705 0.09191 16 5ZZ 0.03473 0.00902 -0.37742 -0.08294 -0.06774 17 5XY -0.02270 0.10651 -0.00001 -0.09622 0.13441 18 5XZ -0.09885 -0.01784 0.00000 -0.07652 -0.04324 19 5YZ 0.00504 -0.03034 0.00001 0.04354 -0.02459 20 2 C 1S 0.00577 -0.01462 -0.07190 -0.10480 0.03660 21 2S -0.03007 0.07630 0.66625 0.81553 -0.28481 22 2PX 0.00070 0.01003 0.09618 0.17501 -0.08358 23 2PY 0.00174 -0.00310 -0.13476 -0.25923 0.07507 24 2PZ 0.01040 -0.00010 -0.03648 -0.07369 0.02359 25 3S -0.09994 0.25324 0.12408 0.70393 -0.24584 26 3PX -0.09102 -0.26131 0.20034 0.22981 -0.16217 27 3PY 0.01396 -0.09045 -0.28064 -0.37321 0.07398 28 3PZ -0.40980 -0.05542 -0.07598 -0.11382 0.03197 29 4XX 0.06070 -0.23516 -0.11285 -0.11366 0.01542 30 4YY -0.05513 0.07200 -0.21657 -0.31483 0.13931 31 4ZZ 0.02057 0.09686 -0.02064 0.08883 -0.03611 32 4XY 0.13005 -0.05961 0.17425 0.37028 -0.11400 33 4XZ 0.08880 0.13797 0.04717 0.09517 -0.03384 34 4YZ 0.41055 0.13984 -0.06610 -0.13417 0.05135 35 3 H 1S -0.04256 -0.00723 -0.13154 -0.25664 0.09817 36 2S -0.11830 0.03796 -0.22608 -0.40902 0.14588 37 3PX 0.07273 0.21671 0.12211 0.20952 -0.04692 38 3PY 0.27058 0.18416 0.02499 0.05578 -0.01235 39 3PZ 0.05190 0.05464 -0.33867 -0.56678 0.21809 40 4 H 1S 0.04924 0.01855 -0.13155 -0.24395 0.10850 41 2S 0.09051 0.09657 -0.22609 -0.40451 0.14957 42 3PX -0.06188 0.13350 0.28080 0.46408 -0.16237 43 3PY -0.32267 0.02899 -0.01467 -0.02460 0.00286 44 3PZ 0.02036 -0.11590 0.22620 0.36755 -0.16990 45 5 H 1S 0.00520 -0.04140 -0.13154 -0.26328 0.06009 46 2S -0.00964 -0.03975 -0.22607 -0.41139 0.13232 47 3PX 0.14919 -0.15781 -0.19477 -0.34255 0.07703 48 3PY -0.03413 0.07222 -0.30195 -0.50538 0.16364 49 3PZ 0.40712 0.17612 0.03351 0.06824 -0.00404 50 6 C 1S -0.01623 -0.00416 -0.07189 0.07133 0.05453 51 2S 0.08474 0.02168 0.66618 -0.55509 -0.42439 52 2PX -0.00980 -0.00294 -0.13158 0.16154 0.12428 53 2PY -0.00275 0.01014 0.00606 0.00680 -0.02717 54 2PZ -0.00249 0.00051 -0.10668 0.14849 0.11074 55 3S 0.28121 0.07209 0.12401 -0.47907 -0.36629 56 3PX 0.17016 0.06128 -0.27404 0.20876 0.16247 57 3PY 0.12599 -0.41997 0.01262 0.04227 -0.08573 58 3PZ -0.08906 -0.07027 -0.22221 0.23321 0.16806 59 4XX -0.15985 -0.05703 -0.20679 0.21784 0.16514 60 4YY 0.08652 -0.02655 -0.00557 -0.07721 -0.06044 61 4ZZ -0.00031 0.06472 -0.13766 0.09057 0.07205 62 4XY -0.02032 0.01500 0.01072 -0.03322 0.01267 63 4XZ 0.15082 0.04296 -0.18875 0.26672 0.20657 64 4YZ -0.11532 0.44767 0.00870 -0.01890 0.00250 65 7 H 1S 0.01331 -0.04526 -0.13152 0.18186 0.10542 66 2S 0.09068 -0.08747 -0.22604 0.28094 0.20283 67 3PX -0.10541 -0.02663 -0.19779 0.23428 0.16890 68 3PY 0.03269 0.03427 -0.30001 0.34491 0.22975 69 3PZ 0.04557 0.35129 0.03263 -0.06343 -0.00727 70 8 H 1S -0.01225 0.04779 -0.13152 0.14952 0.14856 71 2S 0.03258 0.12422 -0.22603 0.26942 0.21818 72 3PX -0.09735 -0.05044 -0.20601 0.23339 0.18894 73 3PY -0.07544 0.03547 0.28629 -0.29856 -0.25678 74 3PZ 0.20733 -0.26670 0.07608 -0.06951 -0.09883 75 9 H 1S -0.03446 -0.01109 -0.13153 0.18852 0.14352 76 2S -0.01800 -0.00978 -0.22605 0.28332 0.21640 77 3PX 0.18618 0.05134 0.11903 -0.16045 -0.12239 78 3PY -0.11915 0.43851 0.02684 -0.04993 0.00029 79 3PZ 0.00960 0.04037 -0.33957 0.39500 0.30442 80 10 C 1S 0.01278 0.00399 -0.07189 0.02808 0.01932 81 2S -0.06674 -0.02083 0.66616 -0.21856 -0.15035 82 2PX 0.00921 0.00221 -0.05687 0.01015 0.00620 83 2PY -0.00235 0.01030 -0.01261 0.02206 -0.01604 84 2PZ -0.00450 -0.00077 0.15916 -0.08628 -0.06211 85 3S -0.22141 -0.06905 0.12396 -0.18860 -0.12977 86 3PX -0.30279 -0.06664 -0.11847 -0.02761 -0.02199 87 3PY 0.11569 -0.42410 -0.02626 0.06614 -0.06831 88 3PZ -0.03904 -0.03871 0.33151 -0.13347 -0.10190 89 4XX 0.33174 0.08680 -0.04281 -0.00248 -0.00170 90 4YY -0.17425 0.01004 -0.00699 -0.02802 -0.01412 91 4ZZ -0.09950 -0.07875 -0.30021 0.12153 0.07844 92 4XY 0.07226 -0.21406 -0.00964 -0.00423 0.01995 93 4XZ -0.05805 -0.02289 0.12172 -0.09033 -0.06139 94 4YZ 0.10227 -0.39133 0.02700 0.00244 -0.03103 95 11 H 1S 0.04665 0.01169 -0.13151 0.09191 0.06483 96 2S 0.05858 0.01179 -0.22601 0.11784 0.08165 97 3PX -0.17617 -0.05274 0.27871 -0.16177 -0.11422 98 3PY -0.13455 0.43472 -0.01300 -0.01324 0.02787 99 3PZ 0.14727 0.07117 0.22875 -0.10084 -0.06651 100 12 H 1S -0.02297 0.04477 -0.13152 0.04023 0.05958 101 2S -0.09983 0.08703 -0.22603 0.09944 0.07977 102 3PX 0.19684 0.20616 -0.20506 0.08713 0.09143 103 3PY 0.11629 0.04597 0.28600 -0.08866 -0.09126 104 3PZ -0.02421 0.28712 0.07960 -0.04934 -0.00568 105 13 H 1S 0.00260 -0.04827 -0.13152 0.07256 0.01643 106 2S -0.04164 -0.12466 -0.22603 0.11097 0.06440 107 3PX 0.28261 -0.09263 -0.19673 0.11405 0.04934 108 3PY -0.13670 0.03031 -0.30029 0.12531 0.05635 109 3PZ 0.10562 -0.25472 0.03613 -0.00308 -0.03529 110 14 C 1S -0.00231 0.01479 -0.07189 0.00540 -0.11046 111 2S 0.01209 -0.07716 0.66617 -0.04208 0.85962 112 2PX 0.00580 -0.00836 0.09228 -0.03056 0.18293 113 2PY -0.00125 -0.00389 0.14128 0.00035 0.28255 114 2PZ 0.00876 0.00501 -0.01601 0.00231 -0.03670 115 3S 0.04003 -0.25623 0.12401 -0.03627 0.74193 116 3PX -0.21798 0.19625 0.19218 -0.09127 0.25405 117 3PY 0.08837 -0.07065 0.29425 0.03220 0.39802 118 3PZ -0.36900 -0.18261 -0.03333 0.00483 -0.06220 119 4XX -0.06924 0.25956 -0.10433 -0.01749 -0.09429 120 4YY 0.09543 -0.07949 -0.23754 0.04633 -0.38571 121 4ZZ -0.03669 -0.11301 -0.00814 -0.01131 0.12197 122 4XY -0.10627 -0.09659 -0.17530 0.00312 -0.38796 123 4XZ 0.14817 -0.09849 0.01988 -0.00438 0.03969 124 4YZ -0.41444 -0.09496 0.03042 -0.00144 0.06305 125 15 H 1S -0.01739 0.04080 -0.13153 -0.01709 -0.26847 126 2S -0.03097 0.03777 -0.22604 0.01029 -0.43040 127 3PX 0.04622 0.21912 -0.20304 -0.02305 -0.36327 128 3PY -0.07310 0.08354 0.28808 -0.01644 0.50348 129 3PZ 0.43347 0.07102 0.07731 0.01283 0.14360 130 16 H 1S 0.05223 0.00770 -0.13152 0.03457 -0.26318 131 2S 0.12743 -0.03753 -0.22603 0.02871 -0.42851 132 3PX 0.01147 -0.16552 0.28074 -0.02407 0.48874 133 3PY 0.26529 0.17073 -0.01102 0.01171 -0.02052 134 3PZ -0.00821 0.15732 0.22638 -0.05743 0.39902 135 17 H 1S -0.03959 -0.01807 -0.13151 0.02190 -0.27350 136 2S -0.08148 -0.09614 -0.22602 0.02418 -0.43217 137 3PX 0.18828 -0.17058 0.12200 0.01451 0.21375 138 3PY -0.32870 0.01769 0.02867 -0.01025 0.03821 139 3PZ 0.02661 -0.02745 -0.33834 0.04806 -0.60514 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 0.00000 0.00000 0.00000 3 2PX 0.00093 -0.00026 -0.00145 -0.00477 0.00000 4 2PY 0.00235 0.00491 0.00074 -0.00049 0.00000 5 2PZ -0.02679 0.00085 -0.00472 0.00139 0.00000 6 3S -0.00006 -0.00004 -0.00003 0.00005 0.00004 7 3PX -0.00432 0.00067 0.00374 0.01229 0.00000 8 3PY -0.01091 -0.01266 -0.00191 0.00127 0.00000 9 3PZ 0.12459 -0.00219 0.01216 -0.00359 0.00000 10 4S 0.00010 0.00002 0.00004 -0.00003 -0.00003 11 4PX -0.01403 0.00086 0.00485 0.01596 0.00001 12 4PY -0.03549 -0.01643 -0.00248 0.00166 0.00002 13 4PZ 0.40513 -0.00285 0.01577 -0.00462 0.00002 14 5XX -0.07046 0.00469 -0.03689 -0.00470 0.00011 15 5YY -0.04420 -0.00031 0.00149 0.07074 -0.00046 16 5ZZ 0.11471 -0.00434 0.03543 -0.06610 0.00031 17 5XY 0.00683 -0.07898 -0.00188 0.00537 0.00083 18 5XZ -0.12638 -0.00166 -0.07094 -0.01983 -0.00006 19 5YZ -0.01488 0.02276 -0.00209 0.01005 0.00289 20 2 C 1S 0.01852 -0.00472 -0.00044 -0.00291 0.00000 21 2S -0.14410 0.16447 0.01541 0.10146 0.00000 22 2PX -0.03371 -0.23411 0.13440 0.35953 -0.10221 23 2PY 0.05075 -0.16937 -0.04636 0.28092 0.04568 24 2PZ -0.01258 0.00662 0.52539 -0.09084 -0.43819 25 3S -0.12443 -0.11318 -0.01062 -0.06983 0.00002 26 3PX -0.05082 -0.10524 0.10239 0.29700 -0.06195 27 3PY 0.08392 -0.20972 -0.04158 0.14739 0.02765 28 3PZ -0.07324 -0.01912 0.37511 -0.07996 -0.26540 29 4XX 0.01276 -0.09012 0.31645 0.01386 -0.26443 30 4YY 0.04722 0.22401 0.00820 -0.48117 -0.02340 31 4ZZ 0.00003 -0.24750 -0.33530 0.39722 0.28782 32 4XY -0.06098 0.23659 -0.02693 -0.32446 0.01733 33 4XZ -0.03939 -0.10675 0.60591 0.09574 -0.50036 34 4YZ 0.04275 -0.02686 0.03075 0.01802 -0.01925 35 3 H 1S 0.01534 0.10182 0.42675 -0.20761 -0.33405 36 2S 0.06158 0.04423 0.29621 -0.16202 -0.25714 37 3PX -0.03236 -0.04204 -0.21687 0.09753 0.17299 38 3PY 0.02360 0.01099 -0.03853 0.02363 0.03352 39 3PZ 0.06858 0.10719 0.57377 -0.30518 -0.48343 40 4 H 1S 0.06672 0.17170 -0.41067 -0.19347 0.31317 41 2S 0.07989 0.09316 -0.29001 -0.15211 0.24109 42 3PX -0.10597 -0.17070 0.47018 0.22628 -0.37431 43 3PY -0.02587 0.02765 -0.02443 -0.01170 0.02202 44 3PZ -0.07923 -0.12959 0.36799 0.19788 -0.30347 45 5 H 1S 0.05293 -0.24373 -0.01327 0.41948 0.02088 46 2S 0.07498 -0.19764 -0.01184 0.27697 0.01606 47 3PX 0.07777 -0.21823 -0.01666 0.30337 0.01603 48 3PY 0.08973 -0.31617 -0.01707 0.49981 0.02727 49 3PZ 0.01482 0.04026 -0.01015 -0.04991 -0.00751 50 6 C 1S 0.06786 -0.00018 0.00459 0.00313 0.00000 51 2S -0.52807 0.00612 -0.16017 -0.10905 -0.00001 52 2PX 0.17442 0.04172 -0.19091 0.28333 -0.00976 53 2PY -0.00575 -0.53785 -0.06464 0.06477 -0.45207 54 2PZ 0.11499 -0.08204 0.23239 -0.34539 -0.01364 55 3S -0.45582 -0.00422 0.11023 0.07504 0.00001 56 3PX 0.27426 0.02676 -0.05332 0.26053 -0.00593 57 3PY -0.00425 -0.38610 -0.05029 0.04389 -0.27383 58 3PZ 0.12602 -0.06152 0.23485 -0.20181 -0.00822 59 4XX 0.17619 -0.03367 0.13289 -0.09126 -0.00643 60 4YY -0.08312 -0.00957 0.30282 -0.39854 0.05622 61 4ZZ 0.12688 0.03901 -0.32507 0.56511 -0.04978 62 4XY -0.01528 0.68698 0.04343 -0.02843 0.57114 63 4XZ 0.25791 0.03272 0.14092 -0.14971 0.05365 64 4YZ -0.01460 -0.19558 0.04026 -0.07264 -0.14333 65 7 H 1S 0.17763 -0.39344 -0.17926 0.22041 -0.33425 66 2S 0.26894 -0.27641 -0.09916 0.17221 -0.25730 67 3PX 0.19956 -0.32044 -0.13303 0.17728 -0.28177 68 3PY 0.35251 -0.46929 -0.18495 0.29011 -0.42859 69 3PZ -0.03438 0.05319 0.00321 -0.02980 0.04416 70 8 H 1S 0.17694 0.44232 -0.11058 0.16638 0.31312 71 2S 0.26868 0.30861 -0.05109 0.13440 0.24105 72 3PX 0.20903 0.37229 -0.08015 0.13963 0.27468 73 3PY -0.33734 -0.50212 0.10066 -0.21612 -0.38384 74 3PZ -0.08461 -0.13260 0.00931 -0.05547 -0.09919 75 9 H 1S 0.14005 -0.04776 0.26080 -0.40652 0.02113 76 2S 0.25554 -0.03445 0.20891 -0.26665 0.01627 77 3PX -0.10094 0.02292 -0.14661 0.17057 -0.01059 78 3PY -0.02767 0.01825 -0.02928 0.04146 -0.00714 79 3PZ 0.34882 -0.06530 0.38187 -0.53865 0.03029 80 10 C 1S -0.10726 0.00058 -0.00445 0.00328 0.00000 81 2S 0.83471 -0.02019 0.15529 -0.11431 0.00003 82 2PX -0.11768 0.00944 0.30558 0.41357 -0.03026 83 2PY -0.02405 -0.54158 -0.04827 0.03012 0.45068 84 2PZ 0.30610 -0.03959 0.10574 0.14987 0.02490 85 3S 0.72044 0.01388 -0.10685 0.07871 -0.00001 86 3PX -0.18192 0.01134 0.18438 0.32286 -0.01831 87 3PY -0.03284 -0.38796 -0.04242 0.02735 0.27301 88 3PZ 0.42451 -0.04120 0.17423 0.03528 0.01511 89 4XX 0.04582 -0.01271 0.10307 0.19721 0.00408 90 4YY 0.12146 0.04282 -0.31528 -0.39074 -0.01243 91 4ZZ -0.51494 -0.01617 0.10497 0.27249 0.00833 92 4XY -0.02027 0.68326 0.03966 -0.06406 -0.56567 93 4XZ 0.25264 0.05304 0.32103 0.39251 -0.06813 94 4YZ 0.05877 -0.19290 -0.04791 -0.03857 0.16921 95 11 H 1S -0.25117 -0.00285 -0.27846 -0.39749 0.02096 96 2S -0.41453 0.00133 -0.22046 -0.25945 0.01611 97 3PX 0.46864 -0.00148 0.34278 0.41536 -0.02495 98 3PY -0.02241 0.01288 -0.01385 -0.02190 0.00589 99 3PZ 0.38679 0.00257 0.26684 0.36352 -0.02017 100 12 H 1S -0.26566 0.41758 0.18764 0.16125 -0.33418 101 2S -0.41970 0.29564 0.10582 0.13166 -0.25726 102 3PX -0.34650 0.35173 0.13425 0.13669 -0.29100 103 3PY 0.50336 -0.47753 -0.18664 -0.21130 0.40860 104 3PZ 0.12840 -0.13614 -0.07196 -0.05147 0.11538 105 13 H 1S -0.26498 -0.41838 0.11893 0.21550 0.31322 106 2S -0.41946 -0.28957 0.05774 0.16964 0.24114 107 3PX -0.33125 -0.33470 0.07349 0.17421 0.26109 108 3PY -0.52580 -0.49536 0.11693 0.28510 0.40259 109 3PZ 0.05275 0.06668 -0.03268 -0.02791 -0.05008 110 14 C 1S 0.02088 0.00431 0.00030 -0.00350 0.00000 111 2S -0.16244 -0.15039 -0.01051 0.12189 -0.00004 112 2PX -0.03657 0.25875 0.17521 0.33483 0.14209 113 2PY -0.05506 -0.18449 -0.05634 -0.23196 -0.04441 114 2PZ -0.01922 -0.13288 0.51310 -0.11992 0.42710 115 3S -0.14026 0.10351 0.00720 -0.08386 0.00001 116 3PX -0.05521 0.13065 0.12199 0.28517 0.08607 117 3PY -0.08131 -0.21698 -0.04636 -0.09813 -0.02692 118 3PZ -0.08359 -0.08583 0.36914 -0.09390 0.25864 119 4XX 0.01135 0.02526 0.32572 -0.00856 0.26882 120 4YY 0.06883 -0.24951 -0.03108 -0.41340 -0.02595 121 4ZZ -0.01253 0.32814 -0.28739 0.33777 -0.24284 122 4XY 0.07269 0.27258 -0.01159 0.28938 -0.01218 123 4XZ -0.02989 0.06045 0.62030 0.13320 0.51407 124 4YZ -0.03495 -0.12652 0.02647 -0.14589 0.03011 125 15 H 1S 0.05820 0.29436 0.03112 0.38460 0.02103 126 2S 0.08400 0.23077 0.02353 0.24920 0.01619 127 3PX 0.08740 0.26540 0.02346 0.28520 0.01944 128 3PY -0.09933 -0.35824 -0.03644 -0.43560 -0.02622 129 3PZ -0.00118 -0.09864 -0.02278 -0.11054 -0.00237 130 16 H 1S 0.07268 -0.12594 -0.43512 -0.17424 -0.33413 131 2S 0.08915 -0.06344 -0.30285 -0.14200 -0.25720 132 3PX -0.11728 0.11896 0.49384 0.20763 0.39961 133 3PY 0.03492 0.01401 -0.01477 -0.01306 -0.01366 134 3PZ -0.08386 0.09510 0.38717 0.18318 0.32403 135 17 H 1S 0.02129 -0.19569 0.40211 -0.18830 0.31311 136 2S 0.07085 -0.11225 0.28320 -0.15185 0.24101 137 3PX -0.03572 0.08832 -0.20583 0.08905 -0.16145 138 3PY -0.03531 0.03894 -0.04711 0.02006 -0.04063 139 3PZ 0.07746 -0.23438 0.54467 -0.28315 0.45264 131 132 133 134 135 V V V V V Eigenvalues -- 3.24325 3.25149 3.25149 3.25150 3.34972 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.16243 2 2S 0.00000 0.00000 -0.00001 -0.00001 -0.63322 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 -0.00013 0.00003 0.00017 0.00016 7.05345 7 3PX 0.00000 0.00000 -0.00001 0.00001 0.00001 8 3PY 0.00000 0.00001 0.00001 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00001 10 4S 0.00013 -0.00002 -0.00008 -0.00004 -1.27208 11 4PX -0.00003 0.00001 -0.00006 0.00007 -0.00001 12 4PY 0.00002 0.00008 0.00002 -0.00003 -0.00001 13 4PZ -0.00001 0.00003 -0.00001 -0.00007 0.00001 14 5XX 0.00277 -0.00001 -0.00007 -0.00007 -2.98902 15 5YY -0.00146 -0.00001 -0.00007 -0.00006 -2.98900 16 5ZZ -0.00117 -0.00001 -0.00005 -0.00007 -2.98900 17 5XY 0.00014 0.00000 0.00001 -0.00001 0.00000 18 5XZ -0.00135 0.00000 -0.00001 0.00000 0.00000 19 5YZ -0.00020 0.00000 -0.00001 0.00000 0.00000 20 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03110 21 2S -0.00001 -0.00001 -0.00005 0.00001 -0.04335 22 2PX 0.35813 -0.05984 0.29509 0.30564 -0.03696 23 2PY 0.27062 -0.15735 0.23266 0.14507 0.05177 24 2PZ -0.05540 0.42346 -0.08137 0.26993 0.01402 25 3S -0.00003 0.00002 0.00003 0.00000 0.18761 26 3PX 0.21689 -0.06748 0.33252 0.34443 -0.12567 27 3PY 0.16391 -0.17735 0.26221 0.16344 0.17603 28 3PZ -0.03362 0.47723 -0.09167 0.30420 0.04765 29 4XX 0.06200 0.22169 0.03602 0.23661 -0.07695 30 4YY -0.43996 0.21924 -0.39102 -0.28323 0.03451 31 4ZZ 0.37796 -0.44093 0.35502 0.04660 -0.17605 32 4XY -0.33223 0.13020 -0.29090 -0.23929 -0.18724 33 4XZ 0.12425 0.42047 0.06692 0.44709 -0.05071 34 4YZ 0.02463 0.00392 0.02019 0.02787 0.07103 35 3 H 1S -0.16882 0.43710 -0.19615 0.14264 0.06614 36 2S -0.12997 0.40752 -0.18285 0.13297 0.04750 37 3PX 0.09172 -0.21699 0.06691 -0.10585 -0.01035 38 3PY 0.01953 -0.03503 -0.00268 -0.03260 -0.03139 39 3PZ -0.24255 0.58136 -0.27323 0.17551 0.07235 40 4 H 1S -0.20487 -0.22975 -0.17253 -0.40912 0.06615 41 2S -0.15768 -0.21418 -0.16082 -0.38143 0.04751 42 3PX 0.24792 0.27927 0.17249 0.45093 -0.04749 43 3PY -0.01126 0.00628 -0.03369 -0.03668 -0.02212 44 3PZ 0.19495 0.17484 0.17500 0.36582 -0.05987 45 5 H 1S 0.37370 -0.20735 0.36869 0.26648 0.06613 46 2S 0.28767 -0.19331 0.34374 0.24841 0.04748 47 3PX 0.30963 -0.16692 0.27659 0.18937 0.06382 48 3PY 0.48234 -0.24638 0.44319 0.32295 0.04510 49 3PZ -0.05283 -0.01573 -0.04405 -0.06933 -0.01476 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03110 51 2S 0.00005 -0.00001 -0.00002 -0.00001 -0.04335 52 2PX -0.28501 0.27614 0.17635 -0.02124 0.05055 53 2PY -0.00448 0.00521 -0.02804 -0.51985 -0.00232 54 2PZ 0.35129 -0.34031 -0.21912 -0.00333 0.04101 55 3S -0.00005 -0.00003 0.00002 0.00001 0.18763 56 3PX -0.17269 0.31123 0.19876 -0.02392 0.17191 57 3PY -0.00267 0.00588 -0.03157 -0.58582 -0.00789 58 3PZ 0.21278 -0.38355 -0.24696 -0.00376 0.13942 59 4XX 0.13315 -0.13767 -0.08872 -0.00249 0.02399 60 4YY 0.40736 -0.40873 -0.25801 0.08137 -0.19222 61 4ZZ -0.54052 0.54641 0.34674 -0.07889 -0.05026 62 4XY -0.04882 0.04789 0.07202 0.68251 -0.01154 63 4XZ 0.15902 -0.15862 -0.09783 0.06982 0.20289 64 4YZ 0.09246 -0.09263 -0.06946 -0.16360 -0.00933 65 7 H 1S -0.16862 0.19021 0.09504 -0.45243 0.06614 66 2S -0.12982 0.17733 0.08859 -0.42178 0.04750 67 3PX -0.14510 0.12766 0.05875 -0.37267 0.02133 68 3PY -0.21390 0.24200 0.12492 -0.52055 0.07138 69 3PZ 0.02603 0.00865 0.01075 0.06770 -0.02788 70 8 H 1S -0.20517 0.22977 0.17250 0.40906 0.06612 71 2S -0.15796 0.21423 0.16081 0.38135 0.04747 72 3PX -0.18302 0.16773 0.13020 0.35570 0.02324 73 3PY 0.24834 -0.28071 -0.20633 -0.44082 -0.06585 74 3PZ 0.06857 -0.03878 -0.03415 -0.13612 -0.03804 75 9 H 1S 0.37378 -0.41995 -0.26754 0.04337 0.06615 76 2S 0.28772 -0.39153 -0.24944 0.04044 0.04752 77 3PX -0.18859 0.18747 0.11940 -0.02017 -0.05280 78 3PY -0.04257 0.04782 0.03238 0.05237 -0.00514 79 3PZ 0.54226 -0.56493 -0.35976 0.06261 0.05928 80 10 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03110 81 2S -0.00002 -0.00002 -0.00001 -0.00003 -0.04334 82 2PX -0.42502 -0.41625 -0.25700 0.03961 0.02185 83 2PY -0.02016 0.27751 -0.39252 0.19656 0.00484 84 2PZ -0.15346 -0.12674 -0.12293 0.02972 -0.06117 85 3S -0.00003 0.00000 0.00000 0.00003 0.18764 86 3PX -0.25739 -0.46905 -0.28962 0.04468 0.07431 87 3PY -0.01226 0.31274 -0.44243 0.22155 0.01648 88 3PZ -0.09293 -0.14282 -0.13853 0.03348 -0.20798 89 4XX -0.17684 -0.16528 -0.12359 0.02425 -0.15222 90 4YY 0.41384 0.39071 0.29614 -0.05890 -0.19071 91 4ZZ -0.23699 -0.22543 -0.17256 0.03467 0.12443 92 4XY 0.05354 -0.33407 0.53122 -0.25983 0.01037 93 4XZ -0.41996 -0.45573 -0.23184 0.02378 -0.13083 94 4YZ 0.04033 0.15712 -0.12363 0.07229 -0.02900 95 11 H 1S 0.37372 0.42010 0.26756 -0.04322 0.06613 96 2S 0.28766 0.39165 0.24944 -0.04028 0.04749 97 3PX -0.44379 -0.45463 -0.29042 0.04712 -0.07603 98 3PY 0.02057 -0.00764 0.05722 -0.02517 0.00065 99 3PZ -0.36602 -0.38855 -0.24286 0.03804 -0.02335 100 12 H 1S -0.16862 -0.43712 0.19604 -0.14264 0.06614 101 2S -0.12979 -0.40753 0.18279 -0.13298 0.04749 102 3PX -0.15114 -0.33335 0.19866 -0.12707 0.03721 103 3PY 0.20358 0.50178 -0.19534 0.15267 -0.06934 104 3PZ 0.05648 0.15531 -0.04974 0.04326 0.01156 105 13 H 1S -0.20508 0.01704 -0.46358 0.18585 0.06613 106 2S -0.15787 0.01588 -0.43222 0.17331 0.04749 107 3PX -0.17563 0.06012 -0.35762 0.14921 0.03526 108 3PY -0.26069 -0.00889 -0.54827 0.21621 0.06790 109 3PZ 0.03134 0.01163 0.07765 -0.02933 0.02175 110 14 C 1S 0.00000 0.00000 0.00000 0.00000 -0.03110 111 2S 0.00003 0.00001 -0.00001 0.00000 -0.04336 112 2PX 0.35179 0.19985 -0.21427 -0.32415 -0.03544 113 2PY -0.24595 -0.12561 0.18797 0.17817 -0.05430 114 2PZ -0.14262 0.04346 0.42367 -0.29624 0.00615 115 3S -0.00002 0.00001 0.00001 0.00001 0.18762 116 3PX 0.21310 0.22519 -0.24148 -0.36534 -0.12055 117 3PY -0.14896 -0.14153 0.21184 0.20082 -0.18463 118 3PZ -0.08639 0.04898 0.47736 -0.33379 0.02090 119 4XX 0.01610 0.08132 0.17631 -0.25839 -0.08613 120 4YY -0.40017 -0.20131 0.35297 0.26070 0.05711 121 4ZZ 0.38407 0.12000 -0.52929 -0.00231 -0.18947 122 4XY 0.32892 0.15598 -0.31262 -0.18324 0.18843 123 4XZ 0.11904 0.19399 0.26296 -0.54073 -0.02134 124 4YZ -0.16030 -0.06853 0.17306 0.06335 -0.03269 125 15 H 1S 0.37371 0.20748 -0.36863 -0.26639 0.06616 126 2S 0.28767 0.19340 -0.34366 -0.24838 0.04753 127 3PX 0.32273 0.15934 -0.29797 -0.19660 0.06503 128 3PY -0.46039 -0.23777 0.42616 0.30329 -0.04068 129 3PZ -0.12335 -0.07223 0.07543 0.12116 -0.02114 130 16 H 1S -0.16865 -0.19032 -0.09521 0.45237 0.06613 131 2S -0.12984 -0.17743 -0.08875 0.42174 0.04749 132 3PX 0.20464 0.20430 0.13662 -0.50035 -0.04820 133 3PY -0.00924 0.00185 -0.02655 0.00741 0.02938 134 3PZ 0.15980 0.17800 0.04505 -0.40419 -0.05602 135 17 H 1S -0.20508 -0.01717 0.46386 -0.18598 0.06613 136 2S -0.15786 -0.01602 0.43242 -0.17336 0.04749 137 3PX 0.11041 -0.01417 -0.21332 0.13014 -0.01105 138 3PY 0.02373 0.01628 -0.07093 0.00085 0.02009 139 3PZ -0.29502 -0.02978 0.62034 -0.23496 0.07616 136 137 138 139 V V V V Eigenvalues -- 4.26250 4.27341 4.27343 4.27343 1 1 P 1S 0.01512 0.00000 0.00000 0.00000 2 2S -0.15070 0.00001 -0.00002 0.00001 3 2PX 0.00000 0.01404 0.00171 -0.00171 4 2PY 0.00000 0.00083 -0.01287 -0.00605 5 2PZ 0.00000 -0.00227 0.00586 -0.01279 6 3S 0.62404 -0.00005 0.00007 -0.00004 7 3PX 0.00000 0.09872 0.01200 -0.01203 8 3PY 0.00001 0.00582 -0.09051 -0.04254 9 3PZ -0.00001 -0.01597 0.04123 -0.08990 10 4S 3.34590 -0.00021 0.00037 -0.00015 11 4PX -0.00001 0.53579 0.06519 -0.06526 12 4PY 0.00004 0.03165 -0.49126 -0.23093 13 4PZ 0.00002 -0.08656 0.22372 -0.48789 14 5XX -0.41862 0.00015 0.00016 -0.00038 15 5YY -0.41861 -0.00084 0.00002 -0.00004 16 5ZZ -0.41861 0.00079 -0.00032 0.00049 17 5XY 0.00000 -0.00004 0.00082 0.00052 18 5XZ 0.00000 0.00035 0.00048 -0.00068 19 5YZ 0.00000 -0.00013 -0.00020 -0.00019 20 2 C 1S 0.25156 0.23463 0.29915 0.19836 21 2S -1.25014 -1.26661 -1.61489 -1.07076 22 2PX 0.04588 0.03398 0.04448 0.02969 23 2PY -0.06429 -0.04907 -0.06158 -0.04100 24 2PZ -0.01740 -0.01310 -0.01733 -0.01031 25 3S -1.65844 -1.16643 -1.48735 -0.98616 26 3PX 0.31073 0.15651 0.10970 0.05697 27 3PY -0.43530 -0.10546 -0.21189 -0.12665 28 3PZ -0.11787 -0.04242 -0.00548 -0.09618 29 4XX 1.01076 0.98139 1.22964 0.80847 30 4YY 0.94003 0.89866 1.17886 0.77631 31 4ZZ 1.07364 1.01745 1.28581 0.86476 32 4XY 0.11882 0.08011 0.11393 0.08049 33 4XZ 0.03216 0.02180 0.03962 0.00842 34 4YZ -0.04507 -0.03454 -0.04976 -0.01576 35 3 H 1S -0.11550 -0.12249 -0.14962 -0.10583 36 2S 0.01792 0.08274 0.26925 0.01256 37 3PX 0.06945 0.04250 0.04967 0.06811 38 3PY 0.00934 0.01100 0.05158 0.01463 39 3PZ -0.18535 -0.17474 -0.18501 -0.14856 40 4 H 1S -0.11550 -0.12360 -0.15467 -0.09686 41 2S 0.01793 0.05446 0.14256 0.23710 42 3PX 0.15575 0.13495 0.17455 0.07491 43 3PY -0.01223 -0.01346 0.01430 0.02370 44 3PZ 0.12187 0.12685 0.13619 0.09416 45 5 H 1S -0.11550 -0.11560 -0.15685 -0.10306 46 2S 0.01796 0.25501 0.08816 0.08189 47 3PX -0.10290 -0.11014 -0.13398 -0.08242 48 3PY -0.16847 -0.09743 -0.18945 -0.12094 49 3PZ 0.01708 0.02153 0.01282 0.03507 50 6 C 1S 0.25158 -0.28415 -0.16479 0.27564 51 2S -1.25026 1.53394 0.88960 -1.48796 52 2PX -0.06279 0.05697 0.03350 -0.05611 53 2PY 0.00289 -0.00273 -0.00064 0.00302 54 2PZ -0.05090 0.04716 0.02683 -0.04467 55 3S -1.65855 1.41271 0.81926 -1.37040 56 3PX -0.42514 0.20818 0.08494 -0.13580 57 3PY 0.01958 -0.00143 -0.07491 -0.02778 58 3PZ -0.34470 0.09299 0.09381 -0.17342 59 4XX 0.94677 -1.12801 -0.64149 1.07050 60 4YY 1.08402 -1.24043 -0.71729 1.19772 61 4ZZ 0.99391 -1.14065 -0.67630 1.13573 62 4XY 0.00731 -0.00752 0.01439 0.01622 63 4XZ -0.12874 0.11702 0.06732 -0.10971 64 4YZ 0.00593 -0.00728 0.00696 0.00912 65 7 H 1S -0.11551 0.14841 0.07925 -0.14239 66 2S 0.01796 -0.09810 -0.22760 0.13447 67 3PX -0.11174 0.10524 0.02371 -0.11007 68 3PY -0.16302 0.19028 0.08944 -0.16654 69 3PZ 0.01438 -0.01625 -0.03173 0.04210 70 8 H 1S -0.11551 0.14808 0.08829 -0.13733 71 2S 0.01794 -0.10646 -0.00141 0.26111 72 3PX -0.11622 0.10810 0.09016 -0.07874 73 3PY 0.15594 -0.18220 -0.09927 0.14631 74 3PZ 0.03802 -0.04424 -0.03543 0.07104 75 9 H 1S -0.11551 0.14154 0.08649 -0.14517 76 2S 0.01795 -0.27034 -0.04648 0.06517 77 3PX 0.06060 -0.09927 -0.04598 0.07493 78 3PY 0.01479 -0.01374 0.01020 0.02713 79 3PZ -0.18809 0.15668 0.12097 -0.20234 80 10 C 1S 0.25153 -0.20782 0.17733 -0.33057 81 2S -1.24995 1.12185 -0.95724 1.78445 82 2PX -0.02713 0.01732 -0.01576 0.02926 83 2PY -0.00602 0.00400 -0.00255 0.00689 84 2PZ 0.07594 -0.05112 0.04334 -0.08066 85 3S -1.65830 1.03318 -0.88166 1.64351 86 3PX -0.18376 0.11913 -0.02562 0.05599 87 3PY -0.04073 0.01375 -0.07924 -0.01908 88 3PZ 0.51429 -0.12781 0.13092 -0.25429 89 4XX 1.05837 -0.89628 0.75549 -1.40969 90 4YY 1.08279 -0.90802 0.77320 -1.43563 91 4ZZ 0.88283 -0.76208 0.66116 -1.23691 92 4XY -0.00658 0.00261 0.00643 0.01334 93 4XZ 0.08302 -0.03763 0.05244 -0.09376 94 4YZ 0.01841 -0.01245 -0.00729 -0.02836 95 11 H 1S -0.11548 0.10156 -0.09268 0.17231 96 2S 0.01792 -0.24670 0.05960 -0.12288 97 3PX 0.14980 -0.11970 0.10837 -0.20219 98 3PY -0.00747 0.00104 0.01517 0.01923 99 3PZ 0.12945 -0.04693 0.08331 -0.14851 100 12 H 1S -0.11548 0.10924 -0.08582 0.17115 101 2S 0.01789 -0.05454 0.23149 -0.15150 102 3PX -0.11333 0.07767 -0.04719 0.14747 103 3PY 0.15516 -0.13881 0.09533 -0.19422 104 3PZ 0.04832 -0.03814 -0.01122 -0.03295 105 13 H 1S -0.11548 0.10956 -0.09485 0.16609 106 2S 0.01791 -0.04612 0.00528 -0.27814 107 3PX -0.10879 0.07545 -0.09344 0.11446 108 3PY -0.16373 0.14580 -0.11404 0.18978 109 3PZ 0.02468 -0.01860 0.01530 0.01906 110 14 C 1S 0.25161 0.25728 -0.31158 -0.14347 111 2S -1.25041 -1.38890 1.68200 0.77448 112 2PX 0.04404 0.03581 -0.04470 -0.02041 113 2PY 0.06742 0.05629 -0.06733 -0.03099 114 2PZ -0.00764 -0.00622 0.00732 0.00447 115 3S -1.65869 -1.27907 1.54905 0.71334 116 3PX 0.29818 0.16060 -0.09064 -0.05565 117 3PY 0.45649 0.13118 -0.22477 -0.10420 118 3PZ -0.05174 -0.02700 0.04990 -0.06299 119 4XX 1.01677 1.07858 -1.27996 -0.59540 120 4YY 0.92588 0.97669 -1.21196 -0.55885 121 4ZZ 1.08240 1.12200 -1.35590 -0.61752 122 4XY -0.11958 -0.08840 0.12400 0.05496 123 4XZ 0.01355 0.01036 -0.00750 -0.01985 124 4YZ 0.02075 0.01478 -0.01480 -0.02513 125 15 H 1S -0.11552 -0.12747 0.16299 0.07595 126 2S 0.01798 0.26202 -0.10127 -0.02419 127 3PX -0.10755 -0.12309 0.13915 0.07010 128 3PY 0.16118 0.10368 -0.18505 -0.09316 129 3PZ 0.04156 0.03932 -0.06364 -0.00584 130 16 H 1S -0.11553 -0.13514 0.15612 0.07709 131 2S 0.01797 0.06990 -0.27314 0.00448 132 3PX 0.15565 0.14679 -0.14820 -0.10525 133 3PY -0.00154 -0.00440 0.04521 0.00650 134 3PZ 0.12267 0.13777 -0.13852 -0.06216 135 17 H 1S -0.11553 -0.13401 0.16119 0.06812 136 2S 0.01795 0.09813 -0.14643 -0.22008 137 3PX 0.06929 0.04733 -0.08206 -0.00613 138 3PY 0.02006 0.01509 0.00458 0.02441 139 3PZ -0.18460 -0.18946 0.21629 0.07872 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 2.04479 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.04480 6 3S -0.00598 -0.25280 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.13837 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 -0.15506 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.05600 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.05600 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.05599 14 5XX 0.02824 -0.03422 0.00452 -0.00012 0.01038 15 5YY 0.02824 -0.03422 -0.02054 -0.00214 0.00552 16 5ZZ 0.02824 -0.03422 0.01602 0.00226 -0.01590 17 5XY 0.00000 0.00000 -0.00014 -0.02371 -0.00307 18 5XZ 0.00000 0.00000 0.01198 -0.00307 0.01850 19 5YZ 0.00000 0.00000 -0.00307 0.00637 0.00261 20 2 C 1S -0.00233 0.01052 0.01451 -0.02032 -0.00550 21 2S 0.00378 -0.01728 -0.02725 0.03818 0.01034 22 2PX -0.01118 0.04962 0.03873 -0.06986 -0.01892 23 2PY 0.01566 -0.06953 -0.06986 0.08674 0.02650 24 2PZ 0.00424 -0.01882 -0.01892 0.02650 -0.00397 25 3S 0.00357 -0.01016 -0.03868 0.05418 0.01467 26 3PX -0.00287 0.01360 0.02022 -0.03270 -0.00885 27 3PY 0.00403 -0.01905 -0.03271 0.04269 0.01241 28 3PZ 0.00109 -0.00516 -0.00886 0.01241 0.00023 29 4XX 0.00012 -0.00084 0.00201 0.00130 0.00044 30 4YY 0.00072 -0.00414 -0.00383 0.00104 0.00143 31 4ZZ -0.00042 0.00210 0.00163 -0.00207 -0.00180 32 4XY -0.00101 0.00555 0.00223 -0.00495 -0.00176 33 4XZ -0.00027 0.00150 0.00071 -0.00176 0.00136 34 4YZ 0.00038 -0.00211 -0.00176 0.00185 -0.00166 35 3 H 1S -0.00308 0.01281 0.00784 -0.01176 -0.00182 36 2S -0.00480 0.01780 0.01658 -0.01791 -0.01422 37 3PX -0.00006 0.00052 0.00070 -0.00095 -0.00047 38 3PY 0.00022 -0.00114 -0.00122 0.00155 0.00062 39 3PZ -0.00017 0.00041 -0.00005 -0.00006 0.00016 40 4 H 1S -0.00308 0.01281 0.00721 -0.01161 -0.00405 41 2S -0.00481 0.01781 0.02088 -0.01899 0.00110 42 3PX 0.00004 0.00019 0.00071 -0.00076 -0.00001 43 3PY 0.00019 -0.00106 -0.00129 0.00152 0.00029 44 3PZ 0.00021 -0.00076 -0.00048 0.00074 0.00019 45 5 H 1S -0.00308 0.01281 0.00910 -0.01047 -0.00329 46 2S -0.00481 0.01781 0.00799 -0.02678 -0.00412 47 3PX -0.00028 0.00118 0.00092 -0.00144 -0.00038 48 3PY 0.00000 -0.00046 -0.00063 0.00143 0.00028 49 3PZ 0.00008 -0.00036 -0.00032 0.00051 0.00007 50 6 C 1S -0.00233 0.01052 -0.01985 0.00091 -0.01609 51 2S 0.00378 -0.01728 0.03728 -0.00172 0.03023 52 2PX 0.01530 -0.06790 0.08221 -0.00430 0.07570 53 2PY -0.00070 0.00313 -0.00430 -0.01094 -0.00349 54 2PZ 0.01240 -0.05505 0.07569 -0.00348 0.05023 55 3S 0.00357 -0.01016 0.05291 -0.00243 0.04291 56 3PX 0.00393 -0.01861 0.04057 -0.00201 0.03544 57 3PY -0.00018 0.00086 -0.00201 -0.00303 -0.00163 58 3PZ 0.00319 -0.01509 0.03543 -0.00163 0.02560 59 4XX 0.00066 -0.00383 0.00072 -0.00022 0.00386 60 4YY -0.00051 0.00258 -0.00276 0.00028 -0.00205 61 4ZZ 0.00026 -0.00163 0.00231 -0.00008 -0.00160 62 4XY -0.00006 0.00034 -0.00028 -0.00248 -0.00034 63 4XZ 0.00110 -0.00602 0.00503 -0.00034 0.00337 64 4YZ -0.00005 0.00028 -0.00034 -0.00179 -0.00013 65 7 H 1S -0.00308 0.01281 -0.01061 0.00171 -0.00937 66 2S -0.00481 0.01781 -0.02352 -0.00730 -0.01384 67 3PX 0.00006 -0.00065 0.00136 0.00021 0.00098 68 3PY -0.00021 0.00067 -0.00039 0.00010 -0.00040 69 3PZ 0.00018 -0.00093 0.00135 0.00006 0.00096 70 8 H 1S -0.00308 0.01281 -0.01057 -0.00061 -0.00954 71 2S -0.00481 0.01781 -0.02374 0.00860 -0.01266 72 3PX 0.00006 -0.00063 0.00136 -0.00031 0.00093 73 3PY 0.00018 -0.00054 0.00022 0.00006 0.00030 74 3PZ 0.00021 -0.00102 0.00140 -0.00016 0.00099 75 9 H 1S -0.00308 0.01281 -0.01186 0.00042 -0.00789 76 2S -0.00480 0.01780 -0.01493 0.00156 -0.02393 77 3PX 0.00028 -0.00131 0.00157 -0.00009 0.00149 78 3PY 0.00001 -0.00001 -0.00003 -0.00006 -0.00005 79 3PZ -0.00007 -0.00016 0.00065 -0.00006 0.00090 80 10 C 1S -0.00233 0.01052 -0.00858 -0.00190 0.02401 81 2S 0.00378 -0.01728 0.01611 0.00357 -0.04511 82 2PX 0.00661 -0.02935 0.00630 0.00387 -0.04881 83 2PY 0.00147 -0.00651 0.00387 -0.01028 -0.01082 84 2PZ -0.01851 0.08214 -0.04881 -0.01082 0.12549 85 3S 0.00357 -0.01016 0.02287 0.00507 -0.06401 86 3PX 0.00170 -0.00804 0.00504 0.00181 -0.02285 87 3PY 0.00038 -0.00178 0.00181 -0.00273 -0.00507 88 3PZ -0.00476 0.02251 -0.02285 -0.00507 0.06083 89 4XX -0.00029 0.00140 -0.00221 -0.00012 0.00159 90 4YY -0.00050 0.00254 -0.00127 -0.00064 0.00311 91 4ZZ 0.00120 -0.00681 0.00360 0.00079 -0.00503 92 4XY 0.00006 -0.00031 -0.00007 -0.00116 -0.00045 93 4XZ -0.00071 0.00388 0.00098 -0.00045 0.00446 94 4YZ -0.00016 0.00086 -0.00045 0.00273 0.00098 95 11 H 1S -0.00308 0.01281 -0.00603 -0.00104 0.01288 96 2S -0.00481 0.01781 -0.00029 -0.00209 0.02817 97 3PX 0.00027 -0.00103 0.00044 0.00010 -0.00121 98 3PY 0.00001 -0.00007 0.00003 -0.00005 -0.00017 99 3PZ -0.00009 0.00081 -0.00037 -0.00016 0.00202 100 12 H 1S -0.00308 0.01281 -0.00411 -0.00222 0.01347 101 2S -0.00481 0.01781 -0.01341 0.00602 0.02412 102 3PX -0.00005 -0.00003 0.00022 -0.00013 -0.00050 103 3PY 0.00021 -0.00069 0.00015 0.00010 -0.00061 104 3PZ -0.00019 0.00112 -0.00091 0.00007 0.00209 105 13 H 1S -0.00308 0.01281 -0.00414 0.00010 0.01364 106 2S -0.00481 0.01781 -0.01318 -0.00988 0.02294 107 3PX -0.00005 -0.00005 0.00022 0.00020 -0.00049 108 3PY -0.00018 0.00052 -0.00001 0.00007 0.00030 109 3PZ -0.00021 0.00121 -0.00092 -0.00039 0.00212 110 14 C 1S -0.00233 0.01052 0.01392 0.02131 -0.00241 111 2S 0.00378 -0.01728 -0.02615 -0.04003 0.00454 112 2PX -0.01073 0.04762 0.03477 0.07030 -0.00797 113 2PY -0.01642 0.07290 0.07029 0.09649 -0.01219 114 2PZ 0.00186 -0.00826 -0.00797 -0.01220 -0.00976 115 3S 0.00357 -0.01016 -0.03711 -0.05682 0.00644 116 3PX -0.00276 0.01305 0.01837 0.03291 -0.00373 117 3PY -0.00422 0.01998 0.03291 0.04726 -0.00571 118 3PZ 0.00048 -0.00226 -0.00373 -0.00571 -0.00248 119 4XX 0.00007 -0.00057 0.00214 -0.00104 0.00021 120 4YY 0.00084 -0.00481 -0.00422 -0.00194 0.00075 121 4ZZ -0.00049 0.00250 0.00188 0.00269 -0.00092 122 4XY 0.00102 -0.00559 -0.00196 -0.00537 0.00074 123 4XZ -0.00012 0.00063 0.00033 0.00074 0.00168 124 4YZ -0.00018 0.00097 0.00074 0.00095 0.00235 125 15 H 1S -0.00308 0.01281 0.00879 0.01109 -0.00169 126 2S -0.00480 0.01780 0.00723 0.02731 -0.00011 127 3PX -0.00027 0.00116 0.00086 0.00146 -0.00016 128 3PY -0.00002 0.00054 0.00065 0.00157 -0.00007 129 3PZ 0.00008 -0.00029 -0.00021 -0.00030 -0.00002 130 16 H 1S -0.00308 0.01281 0.00688 0.01228 -0.00228 131 2S -0.00481 0.01780 0.02035 0.01920 0.00393 132 3PX 0.00005 0.00016 0.00065 0.00072 0.00011 133 3PY -0.00022 0.00116 0.00132 0.00170 -0.00007 134 3PZ 0.00018 -0.00060 -0.00026 -0.00053 0.00006 135 17 H 1S -0.00308 0.01281 0.00751 0.01212 -0.00005 136 2S -0.00481 0.01781 0.01604 0.02027 -0.01138 137 3PX -0.00006 0.00049 0.00064 0.00098 -0.00031 138 3PY -0.00019 0.00108 0.00119 0.00166 -0.00041 139 3PZ -0.00020 0.00057 0.00012 0.00028 0.00011 6 7 8 9 10 6 3S 0.91173 7 3PX 0.00000 0.51055 8 3PY 0.00000 0.00000 0.51055 9 3PZ 0.00000 0.00000 0.00000 0.51056 10 4S 0.23761 0.00000 0.00000 0.00001 0.08834 11 4PX 0.00000 0.08807 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00001 0.08807 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.08807 0.00000 14 5XX -0.01165 -0.01276 0.00034 -0.02930 -0.00200 15 5YY -0.01165 0.05799 0.00605 -0.01558 -0.00200 16 5ZZ -0.01165 -0.04522 -0.00639 0.04489 -0.00200 17 5XY 0.00000 0.00039 0.06696 0.00868 0.00000 18 5XZ 0.00000 -0.03384 0.00868 -0.05222 0.00000 19 5YZ 0.00000 0.00868 -0.01799 -0.00738 0.00000 20 2 C 1S -0.01632 -0.03255 0.04559 0.01235 0.03152 21 2S 0.02116 0.06469 -0.09064 -0.02454 -0.03144 22 2PX -0.10933 -0.10568 0.17637 0.04776 -0.03715 23 2PY 0.15318 0.17638 -0.22689 -0.06691 0.05204 24 2PZ 0.04147 0.04775 -0.06690 0.00210 0.01410 25 3S -0.00082 0.07751 -0.10858 -0.02940 -0.03849 26 3PX -0.03330 -0.05437 0.08144 0.02205 -0.01001 27 3PY 0.04666 0.08145 -0.11034 -0.03090 0.01402 28 3PZ 0.01263 0.02205 -0.03089 -0.00460 0.00380 29 4XX 0.00161 -0.00440 -0.00135 -0.00102 0.00097 30 4YY 0.00908 0.00771 -0.00173 -0.00278 0.00318 31 4ZZ -0.00504 -0.00489 0.00529 0.00440 -0.00101 32 4XY -0.01256 -0.00504 0.01139 0.00367 -0.00372 33 4XZ -0.00340 -0.00212 0.00367 -0.00316 -0.00101 34 4YZ 0.00477 0.00367 -0.00415 0.00263 0.00141 35 3 H 1S -0.03421 -0.02370 0.03244 0.01013 -0.02594 36 2S -0.03340 -0.03656 0.04024 0.03022 -0.01629 37 3PX -0.00154 -0.00216 0.00307 0.00194 0.00001 38 3PY 0.00305 0.00407 -0.00455 -0.00255 0.00105 39 3PZ -0.00075 0.00045 -0.00008 -0.00050 -0.00158 40 4 H 1S -0.03421 -0.02432 0.03260 0.00793 -0.02593 41 2S -0.03341 -0.04544 0.04247 -0.00138 -0.01629 42 3PX -0.00082 -0.00250 0.00264 -0.00022 0.00086 43 3PY 0.00287 0.00457 -0.00455 -0.00052 0.00084 44 3PZ 0.00183 0.00148 -0.00217 -0.00016 0.00147 45 5 H 1S -0.03421 -0.02247 0.03371 0.00868 -0.02594 46 2S -0.03341 -0.01883 0.05854 0.00940 -0.01629 47 3PX -0.00298 -0.00229 0.00474 0.00111 -0.00171 48 3PY 0.00156 0.00181 -0.00503 -0.00089 -0.00071 49 3PZ 0.00095 0.00090 -0.00172 0.00011 0.00043 50 6 C 1S -0.01632 0.04453 -0.00205 0.03611 0.03152 51 2S 0.02115 -0.08851 0.00408 -0.07177 -0.03144 52 2PX 0.14960 -0.21546 0.01085 -0.19110 0.05083 53 2PY -0.00689 0.01085 0.01972 0.00880 -0.00235 54 2PZ 0.12128 -0.19107 0.00880 -0.13472 0.04121 55 3S -0.00082 -0.10604 0.00488 -0.08599 -0.03849 56 3PX 0.04557 -0.10506 0.00501 -0.08825 0.01370 57 3PY -0.00210 0.00501 0.00353 0.00407 -0.00063 58 3PZ 0.03694 -0.08823 0.00406 -0.06778 0.01110 59 4XX 0.00838 -0.00140 0.00038 -0.00720 0.00297 60 4YY -0.00613 0.00768 -0.00048 0.00484 -0.00133 61 4ZZ 0.00340 -0.00412 0.00000 0.00412 0.00150 62 4XY -0.00077 0.00059 0.00547 0.00082 -0.00023 63 4XZ 0.01361 -0.01107 0.00082 -0.00815 0.00404 64 4YZ -0.00063 0.00082 0.00283 0.00016 -0.00019 65 7 H 1S -0.03421 0.03255 -0.00030 0.02564 -0.02593 66 2S -0.03341 0.05174 0.01491 0.03116 -0.01629 67 3PX 0.00197 -0.00452 -0.00117 -0.00318 -0.00017 68 3PY -0.00150 0.00098 -0.00001 0.00108 -0.00166 69 3PZ 0.00248 -0.00453 -0.00061 -0.00268 0.00090 70 8 H 1S -0.03421 0.03258 -0.00257 0.02547 -0.02594 71 2S -0.03341 0.05220 -0.01789 0.02872 -0.01629 72 3PX 0.00193 -0.00454 0.00150 -0.00296 -0.00022 73 3PY 0.00117 -0.00043 0.00003 -0.00076 0.00151 74 3PZ 0.00267 -0.00465 0.00088 -0.00270 0.00114 75 9 H 1S -0.03421 0.03132 -0.00157 0.02709 -0.02594 76 2S -0.03340 0.03401 -0.00337 0.05198 -0.01629 77 3PX 0.00341 -0.00439 0.00032 -0.00519 0.00154 78 3PY -0.00001 0.00009 0.00047 0.00021 0.00010 79 3PZ 0.00078 -0.00215 0.00025 -0.00329 -0.00111 80 10 C 1S -0.01632 0.01925 0.00427 -0.05387 0.03152 81 2S 0.02115 -0.03826 -0.00848 0.10708 -0.03144 82 2PX 0.06466 -0.02381 -0.00976 0.12323 0.02197 83 2PY 0.01434 -0.00976 0.01805 0.02732 0.00487 84 2PZ -0.18097 0.12323 0.02732 -0.32471 -0.06149 85 3S -0.00082 -0.04583 -0.01016 0.12829 -0.03849 86 3PX 0.01969 -0.01656 -0.00451 0.05690 0.00592 87 3PY 0.00437 -0.00451 0.00277 0.01262 0.00131 88 3PZ -0.05512 0.05690 0.01262 -0.15551 -0.01657 89 4XX -0.00344 0.00433 0.00036 -0.00515 -0.00053 90 4YY -0.00602 0.00401 0.00140 -0.00796 -0.00130 91 4ZZ 0.01512 -0.00740 -0.00156 0.01048 0.00497 92 4XY 0.00070 0.00009 0.00316 0.00103 0.00021 93 4XZ -0.00878 -0.00183 0.00103 -0.01002 -0.00260 94 4YZ -0.00195 0.00103 -0.00508 -0.00213 -0.00058 95 11 H 1S -0.03421 0.01265 0.00310 -0.03933 -0.02594 96 2S -0.03341 0.00198 0.00463 -0.06200 -0.01629 97 3PX 0.00251 -0.00084 -0.00029 0.00369 0.00189 98 3PY 0.00022 -0.00007 0.00044 0.00059 0.00002 99 3PZ -0.00243 0.00065 0.00055 -0.00681 0.00015 100 12 H 1S -0.03421 0.01453 0.00193 -0.03875 -0.02594 101 2S -0.03341 0.02905 -0.01211 -0.05366 -0.01629 102 3PX 0.00031 -0.00064 0.00062 0.00185 -0.00072 103 3PY 0.00158 -0.00038 0.00000 0.00167 0.00163 104 3PZ -0.00311 0.00334 -0.00080 -0.00657 -0.00065 105 13 H 1S -0.03421 0.01450 0.00421 -0.03858 -0.02594 106 2S -0.03341 0.02859 0.02070 -0.05123 -0.01629 107 3PX 0.00034 -0.00062 -0.00090 0.00177 -0.00068 108 3PY -0.00109 -0.00013 -0.00005 -0.00064 -0.00154 109 3PZ -0.00331 0.00332 0.00187 -0.00654 -0.00089 110 14 C 1S -0.01632 -0.03123 -0.04781 0.00542 0.03152 111 2S 0.02115 0.06207 0.09504 -0.01077 -0.03144 112 2PX -0.10491 -0.09570 -0.17747 0.02011 -0.03565 113 2PY -0.16061 -0.17746 -0.25149 0.03079 -0.05457 114 2PZ 0.01820 0.02011 0.03079 0.01673 0.00619 115 3S -0.00081 0.07437 0.11387 -0.01291 -0.03849 116 3PX -0.03196 -0.04976 -0.08196 0.00929 -0.00961 117 3PY -0.04892 -0.08194 -0.12170 0.01422 -0.01470 118 3PZ 0.00554 0.00928 0.01422 0.00215 0.00167 119 4XX 0.00099 -0.00467 0.00077 -0.00074 0.00078 120 4YY 0.01060 0.00851 0.00372 -0.00160 0.00363 121 4ZZ -0.00594 -0.00536 -0.00681 0.00260 -0.00127 122 4XY 0.01264 0.00454 0.01221 -0.00134 0.00375 123 4XZ -0.00143 -0.00127 -0.00134 -0.00381 -0.00042 124 4YZ -0.00219 -0.00134 -0.00226 -0.00421 -0.00065 125 15 H 1S -0.03421 -0.02150 -0.03524 0.00357 -0.02593 126 2S -0.03341 -0.01716 -0.05979 0.00062 -0.01629 127 3PX -0.00294 -0.00210 -0.00476 0.00039 -0.00172 128 3PY -0.00177 -0.00183 -0.00549 0.00010 0.00060 129 3PZ 0.00070 0.00060 0.00092 0.00038 0.00053 130 16 H 1S -0.03421 -0.02338 -0.03408 0.00299 -0.02594 131 2S -0.03341 -0.04423 -0.04305 -0.00772 -0.01629 132 3PX -0.00073 -0.00230 -0.00251 -0.00060 0.00089 133 3PY -0.00313 -0.00467 -0.00505 -0.00020 -0.00102 134 3PZ 0.00138 0.00074 0.00149 0.00013 0.00133 135 17 H 1S -0.03421 -0.02276 -0.03423 0.00518 -0.02594 136 2S -0.03341 -0.03535 -0.04528 0.02388 -0.01629 137 3PX -0.00146 -0.00196 -0.00324 0.00140 0.00003 138 3PY -0.00295 -0.00402 -0.00505 0.00193 -0.00081 139 3PZ -0.00119 -0.00015 -0.00058 -0.00020 -0.00172 11 12 13 14 15 11 4PX 0.04359 12 4PY 0.00000 0.04359 13 4PZ 0.00000 0.00000 0.04359 14 5XX 0.00012 0.00000 0.00028 0.00850 15 5YY -0.00056 -0.00006 0.00015 -0.00231 0.01394 16 5ZZ 0.00044 0.00006 -0.00043 -0.00327 -0.00871 17 5XY 0.00000 -0.00065 -0.00008 -0.00049 0.00061 18 5XZ 0.00033 -0.00008 0.00050 0.00408 -0.00227 19 5YZ -0.00008 0.00017 0.00007 0.00021 0.00106 20 2 C 1S 0.00677 -0.00949 -0.00257 -0.00050 -0.00771 21 2S -0.00697 0.00976 0.00264 0.00059 0.01437 22 2PX 0.02484 0.05461 0.01478 0.02249 -0.03566 23 2PY 0.05462 -0.01269 -0.02071 0.01034 -0.00061 24 2PZ 0.01479 -0.02072 0.05821 0.00647 0.01272 25 3S -0.01749 0.02452 0.00664 0.00064 0.02078 26 3PX 0.01160 0.01828 0.00495 0.01201 -0.01863 27 3PY 0.01828 -0.00096 -0.00693 0.00648 0.00178 28 3PZ 0.00495 -0.00693 0.02277 0.00218 0.00697 29 4XX -0.00036 -0.00139 0.00088 0.00019 -0.00037 30 4YY 0.00053 -0.00182 -0.00047 -0.00064 0.00146 31 4ZZ 0.00111 0.00142 -0.00089 0.00037 -0.00193 32 4XY -0.00189 0.00082 0.00092 -0.00042 0.00029 33 4XZ 0.00094 0.00092 0.00148 0.00104 -0.00042 34 4YZ 0.00092 -0.00062 0.00135 -0.00007 0.00024 35 3 H 1S -0.00400 0.02664 -0.02985 0.00075 -0.01097 36 2S -0.00353 0.01878 -0.01930 -0.00119 -0.01136 37 3PX 0.00045 0.00040 0.00118 0.00034 -0.00053 38 3PY 0.00125 -0.00038 -0.00078 0.00021 0.00005 39 3PZ -0.00010 0.00133 -0.00057 0.00021 -0.00012 40 4 H 1S 0.01303 0.02239 0.03075 0.01442 -0.00832 41 2S 0.00768 0.01599 0.02058 0.01095 -0.00976 42 3PX -0.00026 -0.00018 -0.00137 -0.00019 -0.00049 43 3PY 0.00147 -0.00025 0.00001 0.00022 0.00003 44 3PZ 0.00008 -0.00140 0.00001 -0.00035 0.00038 45 5 H 1S -0.03801 -0.00843 0.01008 -0.01244 0.01968 46 2S -0.02590 -0.00430 0.00697 -0.00795 0.01277 47 3PX -0.00065 0.00128 0.00060 0.00008 -0.00004 48 3PY -0.00123 -0.00086 0.00020 -0.00044 0.00103 49 3PZ 0.00042 -0.00050 0.00102 0.00016 0.00013 50 6 C 1S -0.00926 0.00043 -0.00751 -0.00703 0.00697 51 2S 0.00953 -0.00044 0.00773 0.01307 -0.01366 52 2PX -0.00915 0.00336 -0.05917 -0.00097 -0.02683 53 2PY 0.00336 0.06367 0.00273 -0.00171 0.00193 54 2PZ -0.05917 0.00272 0.01584 0.03298 -0.01394 55 3S 0.02394 -0.00111 0.01941 0.01888 -0.02019 56 3PX 0.00022 0.00112 -0.01981 0.00031 -0.01313 57 3PY 0.00112 0.02460 0.00091 -0.00105 0.00152 58 3PZ -0.01980 0.00091 0.00859 0.01878 -0.00974 59 4XX -0.00072 0.00016 -0.00187 0.00012 0.00012 60 4YY -0.00095 -0.00045 0.00190 0.00026 0.00139 61 4ZZ -0.00008 0.00036 -0.00144 -0.00114 -0.00081 62 4XY 0.00020 -0.00137 -0.00014 -0.00013 0.00008 63 4XZ -0.00238 -0.00014 -0.00037 0.00112 -0.00106 64 4YZ -0.00014 0.00197 0.00043 0.00015 0.00022 65 7 H 1S 0.00218 -0.03327 0.02247 0.00769 0.00382 66 2S 0.00266 -0.02195 0.01578 0.00256 0.00731 67 3PX -0.00027 -0.00141 -0.00025 0.00037 -0.00058 68 3PY 0.00044 -0.00039 0.00132 0.00044 0.00003 69 3PZ -0.00140 -0.00013 0.00016 0.00059 -0.00033 70 8 H 1S 0.00129 0.02965 0.02714 0.00855 0.00486 71 2S 0.00207 0.01945 0.01885 0.00328 0.00747 72 3PX -0.00030 0.00142 0.00000 0.00041 -0.00052 73 3PY -0.00023 -0.00017 -0.00137 -0.00052 0.00000 74 3PZ -0.00145 0.00004 -0.00003 0.00051 -0.00033 75 9 H 1S 0.03618 0.00180 -0.01746 -0.01564 -0.00353 76 2S 0.02503 0.00113 -0.01050 -0.01323 -0.00245 77 3PX -0.00083 0.00007 -0.00138 0.00019 -0.00039 78 3PY -0.00012 0.00116 0.00013 0.00002 0.00006 79 3PZ 0.00123 0.00017 -0.00083 -0.00005 -0.00052 80 10 C 1S -0.00400 -0.00089 0.01121 0.00438 0.00687 81 2S 0.00412 0.00091 -0.01153 -0.00871 -0.01347 82 2PX 0.05019 -0.00303 0.03816 -0.01915 -0.01554 83 2PY -0.00302 0.06315 0.00846 -0.00093 -0.00631 84 2PZ 0.03816 0.00846 -0.04298 0.01487 0.02517 85 3S 0.01035 0.00229 -0.02896 -0.01296 -0.01992 86 3PX 0.02009 -0.00101 0.01277 -0.01207 -0.00604 87 3PY -0.00101 0.02442 0.00283 -0.00056 -0.00340 88 3PZ 0.01277 0.00283 -0.01110 0.00747 0.01480 89 4XX 0.00189 0.00004 0.00061 0.00011 0.00067 90 4YY -0.00183 0.00013 -0.00113 0.00092 0.00139 91 4ZZ -0.00081 -0.00034 0.00263 -0.00060 -0.00137 92 4XY 0.00002 -0.00223 -0.00006 -0.00009 0.00020 93 4XZ 0.00104 -0.00006 -0.00106 0.00055 0.00000 94 4YZ -0.00006 -0.00097 -0.00041 0.00016 0.00020 95 11 H 1S 0.04003 0.00085 -0.00377 -0.00540 -0.00362 96 2S 0.02687 0.00067 -0.00396 0.00015 -0.00256 97 3PX -0.00077 -0.00013 0.00133 -0.00004 -0.00006 98 3PY 0.00007 0.00116 0.00017 -0.00004 -0.00012 99 3PZ -0.00128 0.00013 -0.00089 0.00068 0.00064 100 12 H 1S -0.01189 0.03294 -0.01977 0.00513 0.00212 101 2S -0.00730 0.02179 -0.01449 0.00453 0.00575 102 3PX 0.00048 0.00119 -0.00007 -0.00024 -0.00037 103 3PY 0.00034 -0.00030 0.00136 -0.00017 -0.00005 104 3PZ 0.00120 -0.00075 -0.00067 0.00023 0.00058 105 13 H 1S -0.01100 -0.02998 -0.02444 0.00458 0.00662 106 2S -0.00671 -0.01961 -0.01756 0.00400 0.00900 107 3PX 0.00052 -0.00115 -0.00021 -0.00025 -0.00023 108 3PY -0.00049 -0.00027 -0.00130 0.00012 0.00000 109 3PZ 0.00112 0.00085 -0.00075 0.00026 0.00053 110 14 C 1S 0.00650 0.00995 -0.00113 0.00010 -0.00918 111 2S -0.00669 -0.01024 0.00116 -0.00054 0.01717 112 2PX 0.02793 -0.05496 0.00623 0.02331 -0.03860 113 2PY -0.05495 -0.02031 0.00953 -0.00839 -0.00718 114 2PZ 0.00623 0.00953 0.06274 0.00461 0.00739 115 3S -0.01679 -0.02570 0.00291 -0.00102 0.02487 116 3PX 0.01264 -0.01840 0.00209 0.01258 -0.02048 117 3PY -0.01839 -0.00351 0.00319 -0.00522 -0.00597 118 3PZ 0.00208 0.00319 0.02429 0.00101 0.00363 119 4XX -0.00049 0.00118 0.00111 0.00019 -0.00049 120 4YY 0.00080 0.00198 0.00010 -0.00061 0.00141 121 4ZZ 0.00091 -0.00129 -0.00142 0.00041 -0.00191 122 4XY 0.00166 0.00112 -0.00094 0.00019 0.00000 123 4XZ 0.00125 -0.00094 0.00124 0.00108 -0.00063 124 4YZ -0.00094 0.00008 -0.00119 -0.00005 0.00032 125 15 H 1S -0.03820 0.00579 0.01114 -0.01191 0.01836 126 2S -0.02600 0.00250 0.00748 -0.00725 0.01105 127 3PX -0.00065 -0.00134 0.00042 0.00009 -0.00009 128 3PY 0.00116 -0.00087 -0.00047 0.00045 -0.00111 129 3PZ 0.00059 0.00023 0.00102 0.00021 -0.00010 130 16 H 1S 0.01372 -0.02631 0.02714 0.01409 -0.01067 131 2S 0.00817 -0.01863 0.01801 0.01092 -0.01164 132 3PX -0.00023 0.00038 -0.00133 -0.00015 -0.00046 133 3PY -0.00146 -0.00047 -0.00012 -0.00013 -0.00019 134 3PZ -0.00018 0.00132 0.00020 -0.00037 0.00034 135 17 H 1S -0.00332 -0.02205 -0.03346 0.00074 -0.00778 136 2S -0.00304 -0.01582 -0.02187 -0.00103 -0.00982 137 3PX 0.00050 -0.00054 0.00109 0.00036 -0.00066 138 3PY -0.00120 -0.00035 0.00085 -0.00018 -0.00018 139 3PZ -0.00024 -0.00130 -0.00065 0.00016 -0.00002 16 17 18 19 20 16 5ZZ 0.01489 17 5XY -0.00012 0.01487 18 5XZ -0.00180 0.00024 0.01360 19 5YZ -0.00126 -0.00263 -0.00013 0.00635 20 2 C 1S 0.00592 0.01213 0.00328 -0.00460 2.05229 21 2S -0.01166 -0.02315 -0.00627 0.00878 -0.05464 22 2PX 0.01691 0.01234 0.00758 -0.01447 -0.00416 23 2PY -0.01498 -0.04146 -0.01447 0.01480 0.00583 24 2PZ -0.02062 -0.01447 0.01924 -0.01690 0.00158 25 3S -0.01727 -0.03384 -0.00916 0.01284 -0.18915 26 3PX 0.00772 0.00879 0.00287 -0.00851 0.00685 27 3PY -0.00981 -0.02245 -0.00851 0.00841 -0.00960 28 3PZ -0.00958 -0.00851 0.00799 -0.01003 -0.00260 29 4XX 0.00008 0.00012 0.00099 -0.00048 -0.01491 30 4YY -0.00115 0.00038 -0.00014 0.00015 -0.01525 31 4ZZ 0.00167 0.00077 -0.00051 -0.00015 -0.01460 32 4XY 0.00052 0.00204 0.00031 -0.00064 0.00058 33 4XZ -0.00051 0.00000 0.00138 -0.00077 0.00016 34 4YZ -0.00033 -0.00069 -0.00025 -0.00011 -0.00022 35 3 H 1S 0.01286 0.00092 -0.01396 0.01032 -0.05684 36 2S 0.01399 0.00435 -0.01040 0.00440 -0.01378 37 3PX 0.00020 0.00034 0.00041 -0.00055 0.00201 38 3PY -0.00038 -0.00079 -0.00022 0.00031 0.00037 39 3PZ 0.00005 -0.00047 -0.00038 0.00036 -0.00552 40 4 H 1S -0.00346 -0.00718 0.01147 -0.01084 -0.05684 41 2S 0.00025 -0.00111 0.01231 -0.00824 -0.01378 42 3PX 0.00061 0.00079 -0.00017 0.00014 0.00459 43 3PY -0.00036 -0.00086 -0.00030 0.00022 -0.00027 44 3PZ -0.00017 0.00012 0.00004 0.00000 0.00367 45 5 H 1S -0.00459 0.01021 0.00356 -0.00097 -0.05684 46 2S -0.00339 0.01383 0.00272 -0.00264 -0.01378 47 3PX 0.00014 0.00041 0.00020 -0.00025 -0.00314 48 3PY -0.00054 -0.00068 -0.00013 0.00035 -0.00495 49 3PZ -0.00034 -0.00030 0.00033 -0.00029 0.00054 50 6 C 1S -0.00223 0.00075 -0.01314 0.00060 -0.00213 51 2S 0.00389 -0.00142 0.02508 -0.00115 0.00488 52 2PX 0.02268 -0.00199 0.03841 -0.00349 0.01051 53 2PY 0.00001 -0.03059 -0.00349 -0.01578 -0.00732 54 2PZ -0.02320 -0.00349 0.02657 0.00000 0.00252 55 3S 0.00547 -0.00208 0.03666 -0.00169 0.00375 56 3PX 0.01131 -0.00127 0.02273 -0.00163 0.00315 57 3PY -0.00040 -0.01389 -0.00164 -0.01021 -0.00392 58 3PZ -0.01027 -0.00164 0.01433 -0.00052 -0.00076 59 4XX -0.00055 -0.00009 0.00058 0.00006 -0.00036 60 4YY -0.00150 0.00020 -0.00148 0.00029 -0.00057 61 4ZZ 0.00179 -0.00003 -0.00047 -0.00029 0.00024 62 4XY 0.00008 0.00199 0.00005 0.00022 0.00083 63 4XZ -0.00049 0.00006 0.00172 0.00000 0.00011 64 4YZ -0.00035 -0.00043 -0.00009 -0.00038 -0.00015 65 7 H 1S -0.00888 0.01783 -0.00087 0.00854 0.00239 66 2S -0.00843 0.01519 -0.00485 0.00476 -0.00116 67 3PX 0.00021 0.00042 0.00089 0.00025 0.00005 68 3PY -0.00031 0.00017 0.00014 0.00011 0.00001 69 3PZ -0.00036 -0.00015 0.00051 0.00000 0.00004 70 8 H 1S -0.01077 -0.01740 -0.00327 -0.00616 -0.00688 71 2S -0.00931 -0.01446 -0.00695 -0.00213 -0.00593 72 3PX 0.00012 -0.00052 0.00083 -0.00035 0.00023 73 3PY 0.00039 0.00015 -0.00017 0.00003 0.00004 74 3PZ -0.00031 0.00012 0.00051 0.00003 0.00023 75 9 H 1S 0.02181 -0.00018 -0.00013 -0.00218 0.00239 76 2S 0.01712 0.00032 -0.00670 -0.00178 -0.00116 77 3PX 0.00003 -0.00003 0.00070 -0.00002 0.00004 78 3PY -0.00008 -0.00053 -0.00009 -0.00027 0.00000 79 3PZ 0.00066 -0.00010 0.00091 -0.00011 0.00005 80 10 C 1S -0.01354 -0.00067 0.00847 0.00188 -0.00213 81 2S 0.02549 0.00128 -0.01617 -0.00359 0.00488 82 2PX 0.03248 -0.00104 0.01670 -0.00432 0.00741 83 2PY 0.00675 -0.01777 -0.00432 0.02858 -0.00654 84 2PZ -0.03384 -0.00432 0.03767 0.00783 -0.00852 85 3S 0.03703 0.00187 -0.02364 -0.00524 0.00375 86 3PX 0.01746 -0.00053 0.00708 -0.00215 0.00294 87 3PY 0.00382 -0.00643 -0.00215 0.01554 -0.00387 88 3PZ -0.02043 -0.00215 0.02071 0.00453 -0.00150 89 4XX -0.00072 -0.00014 0.00126 0.00017 -0.00023 90 4YY -0.00217 0.00013 -0.00024 0.00025 -0.00053 91 4ZZ 0.00145 -0.00007 -0.00014 -0.00023 0.00008 92 4XY -0.00013 0.00144 0.00001 -0.00134 0.00073 93 4XZ -0.00028 -0.00002 0.00195 -0.00005 0.00034 94 4YZ -0.00030 -0.00069 -0.00003 0.00017 -0.00042 95 11 H 1S 0.01166 -0.00146 0.01927 -0.00104 0.00239 96 2S 0.00385 -0.00134 0.01865 -0.00028 -0.00116 97 3PX -0.00008 0.00003 -0.00032 -0.00001 0.00001 98 3PY 0.00016 -0.00031 -0.00005 0.00050 0.00001 99 3PZ -0.00130 -0.00004 0.00025 0.00021 -0.00006 100 12 H 1S -0.00460 -0.01057 -0.00931 0.01613 -0.00688 101 2S -0.00884 -0.01066 -0.00432 0.01200 -0.00593 102 3PX 0.00066 -0.00026 -0.00011 0.00039 0.00008 103 3PY 0.00006 0.00006 0.00044 -0.00013 0.00008 104 3PZ -0.00073 -0.00003 0.00089 -0.00008 -0.00031 105 13 H 1S -0.00856 0.01181 -0.00721 -0.01448 0.00239 106 2S -0.01156 0.01106 -0.00240 -0.00907 -0.00116 107 3PX 0.00054 0.00027 -0.00005 -0.00055 0.00002 108 3PY 0.00003 0.00015 -0.00055 -0.00018 0.00001 109 3PZ -0.00068 -0.00009 0.00081 0.00030 -0.00006 110 14 C 1S 0.00679 -0.01220 0.00138 0.00212 -0.00213 111 2S -0.01332 0.02329 -0.00264 -0.00404 0.00488 112 2PX 0.01889 -0.01011 0.00536 0.00483 0.00121 113 2PY 0.02107 -0.04484 0.00483 0.00858 -0.01293 114 2PZ -0.01261 0.00483 0.02153 0.02391 -0.00125 115 3S -0.01970 0.03405 -0.00386 -0.00591 0.00375 116 3PX 0.00896 -0.00739 0.00133 0.00358 0.00253 117 3PY 0.01281 -0.02454 0.00358 0.00435 -0.00430 118 3PZ -0.00483 0.00358 0.00946 0.01343 -0.00101 119 4XX 0.00023 -0.00035 0.00096 0.00044 -0.00005 120 4YY -0.00118 -0.00014 -0.00025 0.00029 -0.00086 121 4ZZ 0.00164 -0.00079 -0.00056 -0.00051 0.00022 122 4XY -0.00058 0.00208 -0.00015 -0.00068 0.00066 123 4XZ -0.00040 0.00017 0.00133 0.00070 0.00015 124 4YZ -0.00020 -0.00064 0.00025 -0.00004 -0.00028 125 15 H 1S -0.00381 -0.01163 0.00186 0.00505 -0.00688 126 2S -0.00236 -0.01471 0.00049 0.00524 -0.00593 127 3PX 0.00018 -0.00041 0.00013 0.00021 -0.00022 128 3PY 0.00063 -0.00069 -0.00002 0.00002 -0.00023 129 3PZ -0.00016 0.00016 0.00036 0.00038 0.00005 130 16 H 1S -0.00078 0.00621 0.01216 0.00990 0.00239 131 2S 0.00215 0.00000 0.01218 0.00654 -0.00116 132 3PX 0.00054 -0.00072 -0.00028 -0.00033 -0.00004 133 3PY 0.00044 -0.00088 0.00015 0.00012 -0.00005 134 3PZ -0.00010 -0.00028 0.00004 0.00011 0.00000 135 17 H 1S 0.00969 0.00146 -0.01357 -0.01427 0.00239 136 2S 0.01229 -0.00247 -0.01072 -0.00879 -0.00116 137 3PX 0.00031 -0.00034 0.00034 0.00041 -0.00004 138 3PY 0.00046 -0.00089 0.00015 0.00029 -0.00005 139 3PZ 0.00002 0.00041 -0.00028 -0.00035 0.00001 21 22 23 24 25 21 2S 0.30131 22 2PX 0.00773 0.39904 23 2PY -0.01084 0.02126 0.38442 24 2PZ -0.00294 0.00576 -0.00807 0.41203 25 3S 0.29760 -0.01065 0.01493 0.00404 0.32713 26 3PX -0.00816 0.18878 0.01404 0.00380 -0.02270 27 3PY 0.01143 0.01404 0.17913 -0.00533 0.03181 28 3PZ 0.00310 0.00380 -0.00532 0.19736 0.00861 29 4XX -0.00666 -0.00099 -0.00138 0.00866 -0.00577 30 4YY -0.00653 -0.01402 0.00097 0.00335 -0.00505 31 4ZZ -0.00678 0.01224 0.00429 -0.01095 -0.00641 32 4XY -0.00022 -0.00027 -0.01713 -0.00082 -0.00121 33 4XZ -0.00006 0.01036 -0.00082 0.01319 -0.00033 34 4YZ 0.00008 -0.00082 0.00422 0.00628 0.00046 35 3 H 1S 0.10897 0.08764 0.02149 -0.24834 0.10276 36 2S 0.03384 0.06794 0.00723 -0.17849 0.02821 37 3PX -0.00364 0.00540 -0.00057 0.00542 -0.00386 38 3PY -0.00050 -0.00023 0.00785 -0.00032 -0.00008 39 3PZ 0.00974 0.00491 0.00053 -0.00566 0.00964 40 4 H 1S 0.10897 0.20439 -0.00769 0.16727 0.10276 41 2S 0.03384 0.15085 -0.01349 0.11659 0.02820 42 3PX -0.00818 -0.00217 0.00058 -0.00751 -0.00829 43 3PY 0.00063 0.00124 0.00766 0.00142 0.00103 44 3PZ -0.00641 -0.00693 0.00086 0.00210 -0.00616 45 5 H 1S 0.10897 -0.14552 -0.21906 0.02550 0.10276 46 2S 0.03384 -0.09759 -0.16355 0.01593 0.02821 47 3PX 0.00542 0.00421 -0.00617 0.00042 0.00501 48 3PY 0.00884 -0.00718 -0.00384 0.00124 0.00906 49 3PZ -0.00090 0.00035 0.00096 0.00722 -0.00077 50 6 C 1S 0.00488 -0.01089 0.00591 -0.00408 0.00375 51 2S -0.00950 0.02003 -0.01353 0.00517 -0.01095 52 2PX -0.02057 0.04205 -0.03832 0.01073 -0.05125 53 2PY 0.01157 -0.02403 0.01304 -0.00014 0.05618 54 2PZ -0.00734 0.02328 -0.01230 -0.00108 0.00572 55 3S -0.01095 0.06276 -0.01430 0.04087 -0.01952 56 3PX -0.00839 0.02833 -0.02811 0.02370 -0.02325 57 3PY 0.00607 -0.01740 0.00005 0.01028 0.02398 58 3PZ -0.00180 0.03311 0.00117 0.00069 0.00127 59 4XX 0.00043 -0.00164 0.00146 -0.00038 0.00022 60 4YY 0.00117 -0.00250 0.00113 -0.00105 0.00253 61 4ZZ -0.00042 0.00147 -0.00192 -0.00026 -0.00142 62 4XY -0.00137 0.00387 -0.00326 0.00033 -0.00344 63 4XZ -0.00051 0.00109 -0.00054 0.00055 -0.00099 64 4YZ 0.00030 0.00024 -0.00050 -0.00038 0.00151 65 7 H 1S -0.00332 0.00907 -0.00337 -0.00086 -0.01646 66 2S 0.00104 0.00502 -0.00896 0.00473 -0.00901 67 3PX -0.00029 0.00062 -0.00093 0.00017 -0.00133 68 3PY -0.00005 0.00028 0.00032 0.00020 0.00018 69 3PZ -0.00014 0.00006 -0.00034 0.00000 0.00010 70 8 H 1S 0.01145 -0.02543 0.02146 -0.00280 0.04774 71 2S 0.01102 -0.03407 0.02968 -0.00293 0.04008 72 3PX -0.00037 0.00092 -0.00078 -0.00003 0.00037 73 3PY -0.00007 0.00022 -0.00028 -0.00019 -0.00076 74 3PZ -0.00038 0.00085 -0.00104 -0.00004 -0.00035 75 9 H 1S -0.00332 0.00524 -0.00733 0.00364 -0.01646 76 2S 0.00104 0.01071 -0.00310 -0.00194 -0.00901 77 3PX -0.00018 0.00051 -0.00042 -0.00049 -0.00060 78 3PY 0.00005 -0.00037 0.00028 0.00015 0.00093 79 3PZ -0.00026 0.00073 -0.00038 0.00015 -0.00076 80 10 C 1S 0.00488 -0.00698 0.00493 0.00986 0.00375 81 2S -0.00950 0.01394 -0.01201 -0.01651 -0.01095 82 2PX -0.01334 0.01365 -0.02355 -0.02348 -0.04470 83 2PY 0.00977 -0.01615 0.00915 0.01118 0.05454 84 2PZ 0.01837 -0.03451 0.02944 0.03121 0.02901 85 3S -0.01095 0.03192 -0.00660 -0.06894 -0.01952 86 3PX -0.00601 -0.00594 -0.02154 -0.02364 -0.01965 87 3PY 0.00548 -0.01599 0.00019 -0.00334 0.02308 88 3PZ 0.00666 -0.03191 0.01035 0.03481 0.01409 89 4XX 0.00051 -0.00082 0.00065 0.00148 0.00031 90 4YY 0.00112 -0.00122 0.00053 0.00213 0.00258 91 4ZZ -0.00045 0.00066 -0.00083 -0.00071 -0.00155 92 4XY -0.00126 0.00221 -0.00212 -0.00225 -0.00355 93 4XZ -0.00035 0.00120 -0.00167 -0.00085 -0.00083 94 4YZ 0.00072 -0.00229 0.00237 0.00180 0.00116 95 11 H 1S -0.00332 0.00232 -0.00660 -0.00675 -0.01646 96 2S 0.00104 0.01004 -0.00294 -0.00431 -0.00901 97 3PX -0.00002 0.00029 -0.00021 0.00037 -0.00008 98 3PY 0.00001 -0.00029 0.00022 0.00003 0.00081 99 3PZ 0.00032 -0.00085 0.00056 0.00043 0.00107 100 12 H 1S 0.01145 -0.01950 0.01998 0.01833 0.04774 101 2S 0.01102 -0.02650 0.02779 0.02399 0.04008 102 3PX -0.00012 0.00030 -0.00012 -0.00019 0.00047 103 3PY -0.00013 0.00039 -0.00045 -0.00008 -0.00079 104 3PZ 0.00050 -0.00096 0.00120 0.00074 0.00001 105 13 H 1S -0.00332 0.00808 -0.00313 -0.00442 -0.01646 106 2S 0.00104 0.00151 -0.00809 -0.00777 -0.00901 107 3PX -0.00017 0.00033 -0.00056 -0.00047 -0.00118 108 3PY -0.00008 0.00017 0.00027 -0.00030 0.00014 109 3PZ 0.00026 -0.00022 0.00078 0.00034 0.00063 110 14 C 1S 0.00488 0.00085 0.01301 0.00068 0.00375 111 2S -0.00950 0.00178 -0.02456 -0.00222 -0.01095 112 2PX 0.00108 -0.00301 0.01001 -0.00129 -0.03163 113 2PY 0.02466 -0.01167 0.06614 0.00863 0.06802 114 2PZ 0.00143 -0.00281 0.00254 -0.00912 0.01366 115 3S -0.01095 -0.02968 -0.07016 0.00341 -0.01952 116 3PX -0.00126 0.00589 0.01914 -0.00833 -0.01245 117 3PY 0.01038 0.00288 0.04902 0.00464 0.03050 118 3PZ 0.00108 -0.00947 0.00006 -0.02586 0.00564 119 4XX 0.00015 0.00140 -0.00123 -0.00051 0.00057 120 4YY 0.00122 -0.00114 0.00494 0.00069 0.00227 121 4ZZ -0.00018 0.00094 -0.00071 -0.00031 -0.00151 122 4XY -0.00142 0.00034 -0.00411 -0.00044 -0.00357 123 4XZ -0.00024 -0.00015 -0.00016 -0.00003 -0.00104 124 4YZ 0.00052 -0.00032 0.00164 0.00000 0.00134 125 15 H 1S 0.01145 -0.00764 0.03221 0.00441 0.04774 126 2S 0.01102 -0.01141 0.04337 0.00625 0.04007 127 3PX 0.00037 -0.00062 0.00119 0.00030 0.00067 128 3PY 0.00037 -0.00033 0.00114 0.00016 -0.00058 129 3PZ -0.00008 0.00019 -0.00026 0.00008 -0.00023 130 16 H 1S -0.00332 0.00033 -0.00866 -0.00440 -0.01647 131 2S 0.00104 0.00303 -0.01018 0.00393 -0.00901 132 3PX 0.00020 0.00008 0.00053 0.00000 0.00021 133 3PY 0.00024 -0.00067 0.00083 -0.00016 0.00111 134 3PZ 0.00006 0.00010 0.00040 0.00003 0.00073 135 17 H 1S -0.00332 0.00224 -0.00914 0.00243 -0.01646 136 2S 0.00104 0.00018 -0.00946 -0.00620 -0.00901 137 3PX 0.00015 0.00002 0.00027 0.00006 -0.00015 138 3PY 0.00026 -0.00044 0.00084 0.00058 0.00120 139 3PZ -0.00012 -0.00017 -0.00052 0.00008 -0.00058 26 27 28 29 30 26 3PX 0.09300 27 3PY 0.00645 0.08857 28 3PZ 0.00174 -0.00245 0.09695 29 4XX -0.00012 -0.00109 0.00402 0.00052 30 4YY -0.00626 -0.00021 0.00143 0.00034 0.00090 31 4ZZ 0.00603 0.00179 -0.00532 0.00001 -0.00027 32 4XY -0.00039 -0.00784 -0.00031 0.00000 -0.00006 33 4XZ 0.00488 -0.00031 0.00635 0.00027 -0.00025 34 4YZ -0.00031 0.00189 0.00293 0.00010 0.00011 35 3 H 1S 0.03672 0.01773 -0.11706 -0.00756 -0.00715 36 2S 0.03016 0.00641 -0.08402 -0.00461 -0.00474 37 3PX 0.00269 -0.00042 0.00253 0.00017 -0.00009 38 3PY 0.00000 0.00358 -0.00016 -0.00002 0.00006 39 3PZ 0.00191 0.00087 -0.00254 -0.00032 -0.00039 40 4 H 1S 0.09270 0.00374 0.08221 0.00108 -0.00779 41 2S 0.06956 -0.00343 0.05621 0.00172 -0.00516 42 3PX -0.00070 -0.00018 -0.00370 0.00001 0.00015 43 3PY 0.00063 0.00357 0.00063 -0.00002 0.00000 44 3PZ -0.00299 -0.00006 0.00087 0.00018 0.00038 45 5 H 1S -0.07507 -0.09761 0.01424 -0.00058 0.00267 46 2S -0.04850 -0.07475 0.00838 0.00020 0.00264 47 3PX 0.00166 -0.00252 0.00033 -0.00009 -0.00025 48 3PY -0.00375 -0.00135 0.00071 -0.00010 0.00008 49 3PZ 0.00024 0.00037 0.00342 0.00017 0.00006 50 6 C 1S -0.00408 0.00055 -0.00299 -0.00071 0.00022 51 2S 0.00880 -0.00455 0.00349 0.00119 -0.00054 52 2PX 0.02158 -0.03829 0.00901 0.00359 -0.00167 53 2PY -0.02759 0.01522 0.01494 -0.00195 0.00055 54 2PZ 0.01842 0.00582 -0.00773 0.00158 -0.00116 55 3S 0.02777 -0.00756 0.01699 0.00215 -0.00180 56 3PX 0.01244 -0.02260 0.01203 0.00210 -0.00114 57 3PY -0.01437 0.00337 0.01269 -0.00064 0.00054 58 3PZ 0.01925 0.00569 -0.00362 0.00067 -0.00126 59 4XX -0.00060 0.00035 -0.00016 0.00003 0.00010 60 4YY -0.00112 0.00150 -0.00077 -0.00014 0.00007 61 4ZZ 0.00064 -0.00164 0.00020 0.00005 -0.00009 62 4XY 0.00242 -0.00199 -0.00029 0.00007 -0.00007 63 4XZ 0.00102 -0.00041 -0.00006 0.00015 -0.00002 64 4YZ -0.00027 0.00016 0.00011 -0.00007 0.00000 65 7 H 1S 0.01248 0.00192 -0.00958 0.00026 0.00010 66 2S 0.00816 -0.00207 -0.00403 -0.00007 0.00031 67 3PX 0.00064 -0.00066 -0.00016 0.00009 -0.00003 68 3PY 0.00018 0.00049 -0.00005 -0.00001 0.00001 69 3PZ 0.00020 0.00005 -0.00012 0.00004 -0.00002 70 8 H 1S -0.02040 0.02451 0.00417 -0.00171 0.00077 71 2S -0.02300 0.02449 0.00194 -0.00151 0.00103 72 3PX 0.00015 -0.00018 0.00028 0.00002 -0.00004 73 3PY 0.00018 -0.00060 -0.00006 0.00002 -0.00002 74 3PZ 0.00059 -0.00036 -0.00017 0.00005 -0.00004 75 9 H 1S -0.00245 -0.01348 0.00795 0.00015 -0.00006 76 2S 0.00192 -0.00851 0.00330 -0.00026 -0.00044 77 3PX 0.00036 -0.00046 -0.00020 0.00005 -0.00003 78 3PY -0.00045 0.00034 0.00031 -0.00003 0.00001 79 3PZ 0.00019 -0.00052 0.00031 0.00005 -0.00001 80 10 C 1S -0.00192 0.00001 0.00471 0.00003 0.00025 81 2S 0.00554 -0.00374 -0.00811 -0.00005 -0.00058 82 2PX -0.00090 -0.03299 -0.01900 0.00003 -0.00103 83 2PY -0.02744 0.01525 0.00245 -0.00045 0.00037 84 2PZ -0.02726 0.01614 0.01471 0.00006 0.00236 85 3S 0.01464 -0.00428 -0.02974 -0.00113 -0.00173 86 3PX -0.00724 -0.02029 -0.01359 -0.00016 -0.00036 87 3PY -0.01603 0.00443 -0.00433 -0.00026 0.00038 88 3PZ -0.01994 0.00618 0.01499 0.00055 0.00188 89 4XX -0.00076 -0.00002 0.00050 0.00000 0.00005 90 4YY -0.00040 0.00121 0.00132 -0.00001 0.00007 91 4ZZ 0.00063 -0.00111 -0.00062 0.00005 -0.00006 92 4XY 0.00198 -0.00156 -0.00103 -0.00001 -0.00005 93 4XZ 0.00023 -0.00097 -0.00048 0.00003 -0.00008 94 4YZ -0.00106 0.00127 0.00093 0.00004 0.00006 95 11 H 1S -0.00671 -0.01242 -0.00720 0.00011 0.00001 96 2S -0.00038 -0.00794 -0.00489 0.00014 -0.00035 97 3PX 0.00033 -0.00015 0.00016 0.00000 -0.00003 98 3PY -0.00052 0.00028 -0.00005 -0.00001 0.00001 99 3PZ -0.00026 0.00068 0.00040 0.00000 0.00004 100 12 H 1S -0.01869 0.02409 0.01023 -0.00020 0.00090 101 2S -0.01976 0.02368 0.01346 -0.00004 0.00113 102 3PX -0.00031 0.00005 -0.00018 -0.00001 -0.00001 103 3PY 0.00023 -0.00064 -0.00016 0.00000 -0.00003 104 3PZ -0.00046 0.00030 0.00033 0.00001 0.00006 105 13 H 1S 0.01569 0.00111 0.00188 0.00008 0.00017 106 2S 0.00898 -0.00228 -0.00110 -0.00020 0.00041 107 3PX 0.00040 -0.00056 -0.00024 0.00001 -0.00002 108 3PY 0.00025 0.00047 0.00001 0.00000 0.00001 109 3PZ -0.00048 0.00037 0.00014 -0.00002 0.00004 110 14 C 1S 0.00240 0.00447 -0.00036 -0.00001 -0.00094 111 2S -0.00096 -0.01045 -0.00046 0.00008 0.00139 112 2PX 0.00651 -0.00263 -0.01003 0.00137 -0.00104 113 2PY -0.01889 0.04751 0.01064 0.00153 -0.00550 114 2PZ -0.01117 0.00608 -0.02496 -0.00031 -0.00012 115 3S -0.01158 -0.03134 0.00105 0.00040 0.00270 116 3PX 0.00607 0.00657 -0.00827 0.00038 -0.00068 117 3PY -0.00591 0.02842 0.00541 0.00067 -0.00274 118 3PZ -0.00915 0.00190 -0.02230 -0.00050 0.00003 119 4XX 0.00036 -0.00044 -0.00058 0.00001 -0.00010 120 4YY -0.00067 0.00235 0.00033 -0.00010 0.00016 121 4ZZ 0.00087 -0.00072 0.00018 0.00003 -0.00010 122 4XY 0.00087 -0.00284 -0.00032 -0.00003 0.00026 123 4XZ -0.00005 -0.00026 -0.00084 0.00004 0.00003 124 4YZ -0.00031 0.00104 0.00035 0.00001 -0.00005 125 15 H 1S -0.01529 0.02759 0.00623 0.00020 -0.00183 126 2S -0.01329 0.03035 0.00586 0.00013 -0.00138 127 3PX -0.00044 0.00075 0.00008 0.00004 -0.00006 128 3PY 0.00021 0.00020 -0.00002 0.00001 -0.00001 129 3PZ 0.00004 -0.00017 -0.00038 -0.00001 0.00001 130 16 H 1S -0.00028 -0.00579 -0.01475 0.00068 -0.00006 131 2S 0.00126 -0.00625 -0.00682 0.00080 -0.00055 132 3PX 0.00022 0.00019 0.00043 0.00000 -0.00004 133 3PY -0.00053 0.00072 0.00012 0.00004 -0.00010 134 3PZ -0.00011 0.00031 0.00006 -0.00003 -0.00001 135 17 H 1S 0.00719 -0.00766 0.01186 0.00054 -0.00005 136 2S 0.00438 -0.00703 0.00431 0.00027 -0.00054 137 3PX 0.00002 0.00008 -0.00040 0.00002 -0.00004 138 3PY -0.00050 0.00076 0.00026 0.00004 -0.00011 139 3PZ 0.00005 -0.00030 0.00023 0.00003 0.00002 31 32 33 34 35 31 4ZZ 0.00103 32 4XY -0.00012 0.00083 33 4XZ -0.00007 0.00002 0.00074 34 4YZ -0.00014 -0.00021 0.00013 0.00018 35 3 H 1S 0.00746 -0.00037 -0.00587 -0.00366 0.20910 36 2S 0.00649 0.00021 -0.00423 -0.00266 0.13572 37 3PX 0.00010 0.00003 0.00031 0.00006 -0.00339 38 3PY 0.00007 -0.00035 -0.00003 0.00008 0.00025 39 3PZ 0.00011 -0.00002 -0.00006 -0.00009 0.00799 40 4 H 1S -0.00053 -0.00014 0.01059 0.00193 -0.01752 41 2S 0.00059 0.00027 0.00782 0.00107 -0.02617 42 3PX 0.00030 0.00001 -0.00028 -0.00012 0.00113 43 3PY 0.00006 -0.00034 0.00005 0.00011 -0.00003 44 3PZ -0.00013 -0.00004 -0.00011 0.00006 -0.00504 45 5 H 1S -0.00934 0.00928 -0.00234 -0.00160 -0.01752 46 2S -0.00570 0.00721 -0.00150 -0.00133 -0.02617 47 3PX -0.00005 0.00027 0.00014 -0.00007 0.00234 48 3PY -0.00046 0.00013 -0.00014 0.00000 0.00070 49 3PZ -0.00015 -0.00006 0.00023 0.00012 -0.00455 50 6 C 1S -0.00020 0.00022 -0.00078 0.00013 0.00239 51 2S 0.00053 -0.00005 0.00140 -0.00031 -0.00332 52 2PX 0.00029 -0.00114 0.00354 -0.00188 -0.00951 53 2PY -0.00095 -0.00004 -0.00165 0.00056 0.00179 54 2PZ -0.00060 -0.00100 0.00141 -0.00096 -0.00090 55 3S 0.00098 -0.00008 0.00386 -0.00002 -0.01646 56 3PX -0.00009 -0.00003 0.00256 -0.00075 -0.01374 57 3PY -0.00088 0.00020 -0.00068 0.00039 -0.00650 58 3PZ 0.00045 -0.00060 0.00131 -0.00046 0.00448 59 4XX -0.00010 -0.00014 0.00000 -0.00003 -0.00009 60 4YY -0.00006 0.00006 -0.00016 0.00003 0.00058 61 4ZZ 0.00008 0.00003 0.00001 -0.00002 0.00039 62 4XY 0.00010 0.00015 0.00016 -0.00005 -0.00008 63 4XZ -0.00005 -0.00013 0.00011 -0.00004 -0.00049 64 4YZ -0.00001 0.00005 -0.00003 0.00000 0.00038 65 7 H 1S 0.00053 0.00058 0.00036 0.00014 0.00051 66 2S 0.00006 0.00093 0.00027 0.00017 -0.00219 67 3PX 0.00001 -0.00001 0.00007 -0.00003 -0.00018 68 3PY 0.00002 0.00001 0.00000 0.00002 -0.00004 69 3PZ -0.00002 -0.00002 0.00002 -0.00002 -0.00011 70 8 H 1S -0.00071 -0.00009 -0.00165 0.00081 0.00272 71 2S -0.00087 -0.00052 -0.00175 0.00080 0.00073 72 3PX 0.00001 0.00000 0.00004 -0.00002 0.00004 73 3PY 0.00000 -0.00001 0.00002 -0.00003 0.00010 74 3PZ -0.00001 0.00001 0.00005 -0.00004 -0.00005 75 9 H 1S 0.00079 0.00043 0.00030 0.00011 -0.00093 76 2S 0.00101 0.00040 -0.00006 0.00018 0.00558 77 3PX -0.00001 -0.00004 0.00005 -0.00005 0.00021 78 3PY -0.00002 0.00000 -0.00002 0.00001 -0.00011 79 3PZ 0.00003 -0.00001 0.00006 -0.00002 -0.00005 80 10 C 1S -0.00097 0.00004 0.00062 -0.00007 -0.00688 81 2S 0.00181 0.00023 -0.00096 -0.00003 0.01145 82 2PX 0.00290 0.00038 -0.00180 0.00068 0.01650 83 2PY -0.00219 -0.00045 0.00085 0.00015 -0.00875 84 2PZ -0.00371 -0.00009 0.00331 -0.00160 -0.02769 85 3S 0.00419 0.00022 -0.00237 -0.00076 0.04774 86 3PX 0.00129 0.00065 -0.00151 -0.00001 0.01248 87 3PY -0.00109 -0.00003 0.00000 -0.00011 -0.00079 88 3PZ -0.00290 -0.00014 0.00179 -0.00036 -0.02963 89 4XX -0.00008 0.00000 0.00007 0.00001 -0.00097 90 4YY -0.00021 0.00004 0.00012 -0.00003 -0.00142 91 4ZZ 0.00011 -0.00009 -0.00013 0.00009 0.00075 92 4XY 0.00019 0.00010 -0.00007 -0.00004 0.00143 93 4XZ 0.00003 0.00010 0.00011 -0.00012 0.00036 94 4YZ -0.00011 -0.00010 0.00001 0.00004 -0.00125 95 11 H 1S 0.00076 0.00028 0.00022 -0.00045 0.00272 96 2S 0.00051 0.00013 0.00069 -0.00053 0.00397 97 3PX 0.00001 0.00000 -0.00002 0.00004 -0.00007 98 3PY -0.00003 -0.00001 0.00001 0.00000 -0.00011 99 3PZ -0.00011 -0.00001 0.00006 -0.00004 -0.00051 100 12 H 1S -0.00235 -0.00061 0.00118 -0.00022 -0.01379 101 2S -0.00243 -0.00095 0.00100 0.00007 -0.01800 102 3PX 0.00001 0.00000 0.00001 0.00000 0.00013 103 3PY 0.00004 0.00001 -0.00002 0.00002 0.00016 104 3PZ -0.00006 -0.00003 0.00005 -0.00001 -0.00056 105 13 H 1S 0.00062 0.00043 0.00001 -0.00050 0.00272 106 2S 0.00010 0.00074 0.00001 -0.00060 0.00397 107 3PX 0.00007 0.00001 -0.00004 0.00000 0.00038 108 3PY 0.00001 -0.00001 0.00000 -0.00002 0.00016 109 3PZ -0.00006 0.00000 0.00007 -0.00003 -0.00033 110 14 C 1S 0.00027 -0.00065 0.00005 0.00008 0.00239 111 2S -0.00028 0.00140 -0.00001 -0.00026 -0.00332 112 2PX 0.00094 -0.00012 -0.00018 -0.00007 0.00199 113 2PY 0.00106 -0.00390 -0.00047 0.00056 0.00874 114 2PZ -0.00013 -0.00018 -0.00004 0.00026 0.00376 115 3S -0.00177 0.00361 -0.00047 -0.00065 -0.01646 116 3PX 0.00088 -0.00074 -0.00018 0.00001 0.00700 117 3PY 0.00091 -0.00280 -0.00006 0.00051 0.00602 118 3PZ 0.00023 0.00000 -0.00080 -0.00026 0.01287 119 4XX 0.00003 0.00002 0.00004 -0.00003 0.00057 120 4YY -0.00009 -0.00025 -0.00002 0.00009 -0.00013 121 4ZZ 0.00009 0.00005 -0.00001 -0.00002 0.00044 122 4XY -0.00006 0.00017 0.00001 -0.00003 -0.00052 123 4XZ -0.00002 0.00001 0.00005 -0.00003 -0.00027 124 4YZ -0.00002 -0.00009 0.00002 -0.00002 0.00014 125 15 H 1S -0.00002 -0.00190 -0.00023 0.00039 0.00272 126 2S -0.00009 -0.00225 -0.00026 0.00054 0.00073 127 3PX 0.00001 -0.00006 -0.00001 0.00001 -0.00006 128 3PY 0.00001 -0.00005 -0.00001 0.00001 0.00003 129 3PZ -0.00001 0.00002 0.00002 0.00000 -0.00009 130 16 H 1S 0.00026 0.00058 0.00008 -0.00015 0.00050 131 2S 0.00005 0.00041 0.00047 -0.00017 -0.00219 132 3PX 0.00001 -0.00004 0.00000 -0.00001 0.00015 133 3PY 0.00001 -0.00006 -0.00002 -0.00001 0.00016 134 3PZ -0.00001 -0.00003 0.00000 0.00001 0.00002 135 17 H 1S 0.00039 0.00058 -0.00018 -0.00024 -0.00093 136 2S 0.00058 0.00048 -0.00054 -0.00022 0.00558 137 3PX 0.00002 -0.00001 0.00000 0.00001 0.00005 138 3PY 0.00001 -0.00006 -0.00001 0.00002 -0.00020 139 3PZ 0.00000 0.00003 -0.00001 -0.00001 -0.00012 36 37 38 39 40 36 2S 0.09546 37 3PX -0.00177 0.00019 38 3PY 0.00001 -0.00002 0.00017 39 3PZ 0.00434 -0.00013 0.00000 0.00045 40 4 H 1S -0.02618 0.00358 -0.00064 0.00367 0.20910 41 2S -0.02205 0.00315 -0.00057 0.00127 0.13572 42 3PX 0.00201 -0.00003 0.00003 -0.00019 -0.00703 43 3PY -0.00029 0.00001 0.00015 0.00003 0.00116 44 3PZ -0.00279 0.00001 0.00003 -0.00032 -0.00496 45 5 H 1S -0.02617 -0.00254 -0.00434 0.00119 -0.01752 46 2S -0.02205 -0.00119 -0.00320 -0.00049 -0.02618 47 3PX 0.00108 0.00001 -0.00014 0.00021 0.00439 48 3PY -0.00085 -0.00019 -0.00008 0.00018 0.00019 49 3PZ -0.00316 0.00011 0.00002 -0.00012 0.00272 50 6 C 1S -0.00116 -0.00004 0.00005 0.00002 -0.00688 51 2S 0.00104 0.00022 -0.00020 -0.00014 0.01145 52 2PX -0.00558 0.00064 -0.00030 -0.00034 0.02814 53 2PY 0.00696 -0.00034 0.00014 0.00033 -0.01165 54 2PZ -0.00696 0.00068 -0.00052 0.00017 0.01371 55 3S -0.00901 0.00131 -0.00024 -0.00017 0.04774 56 3PX -0.00919 0.00067 -0.00037 -0.00029 0.02600 57 3PY -0.00165 -0.00012 -0.00004 -0.00006 -0.00417 58 3PZ -0.00012 0.00059 -0.00010 0.00038 0.01847 59 4XX -0.00050 -0.00004 0.00005 0.00001 -0.00067 60 4YY 0.00008 -0.00004 0.00001 0.00002 -0.00157 61 4ZZ 0.00072 0.00002 -0.00004 0.00000 0.00059 62 4XY 0.00000 0.00007 -0.00006 -0.00001 0.00172 63 4XZ -0.00063 0.00003 -0.00001 -0.00001 0.00096 64 4YZ 0.00036 0.00000 -0.00002 0.00002 -0.00002 65 7 H 1S -0.00219 0.00013 -0.00014 -0.00010 0.00272 66 2S -0.00406 0.00014 -0.00024 -0.00006 0.00397 67 3PX -0.00021 0.00001 -0.00001 -0.00001 0.00050 68 3PY 0.00001 0.00001 0.00000 0.00000 0.00013 69 3PZ -0.00020 0.00001 -0.00001 0.00000 0.00011 70 8 H 1S 0.00397 -0.00041 0.00020 0.00026 -0.01379 71 2S 0.00067 -0.00054 0.00044 0.00012 -0.01800 72 3PX 0.00024 0.00002 -0.00002 0.00000 0.00041 73 3PY 0.00000 0.00000 0.00000 0.00000 0.00009 74 3PZ -0.00014 0.00002 -0.00003 0.00000 0.00043 75 9 H 1S 0.00558 -0.00014 0.00011 -0.00016 0.00272 76 2S 0.00864 -0.00005 0.00006 0.00013 0.00397 77 3PX 0.00001 0.00000 0.00000 0.00001 0.00020 78 3PY 0.00002 0.00000 0.00000 0.00000 -0.00017 79 3PZ 0.00015 0.00000 0.00001 0.00000 0.00045 80 10 C 1S -0.00593 -0.00017 0.00027 0.00001 0.00239 81 2S 0.01102 0.00028 -0.00045 -0.00001 -0.00332 82 2PX 0.02200 0.00052 -0.00062 0.00001 -0.00759 83 2PY -0.01092 -0.00010 0.00020 0.00017 0.00131 84 2PZ -0.03803 -0.00076 0.00145 -0.00012 0.00593 85 3S 0.04007 -0.00019 -0.00026 0.00086 -0.01646 86 3PX 0.01439 -0.00008 -0.00047 0.00003 -0.01429 87 3PY -0.00357 -0.00028 0.00004 0.00011 -0.00637 88 3PZ -0.03020 -0.00025 0.00056 -0.00058 0.00250 89 4XX -0.00096 0.00000 0.00003 -0.00001 0.00039 90 4YY -0.00160 -0.00003 0.00002 -0.00001 0.00065 91 4ZZ 0.00121 0.00003 -0.00005 0.00000 -0.00017 92 4XY 0.00145 0.00002 -0.00005 0.00000 -0.00032 93 4XZ 0.00003 0.00001 -0.00001 0.00001 0.00043 94 4YZ -0.00114 -0.00003 0.00005 -0.00003 -0.00019 95 11 H 1S 0.00073 0.00010 0.00007 0.00000 -0.00093 96 2S 0.00067 0.00010 0.00014 0.00022 0.00558 97 3PX 0.00020 0.00001 -0.00002 0.00000 0.00020 98 3PY -0.00013 0.00000 0.00000 0.00000 -0.00011 99 3PZ -0.00067 -0.00003 0.00002 0.00000 -0.00008 100 12 H 1S -0.01800 -0.00031 0.00051 0.00000 0.00272 101 2S -0.01966 -0.00036 0.00071 -0.00017 0.00073 102 3PX 0.00007 0.00001 0.00000 0.00000 0.00007 103 3PY 0.00037 0.00001 -0.00001 0.00000 0.00009 104 3PZ -0.00073 -0.00002 0.00004 0.00000 0.00003 105 13 H 1S 0.00074 -0.00008 -0.00004 -0.00008 0.00050 106 2S 0.00067 -0.00026 -0.00008 0.00008 -0.00219 107 3PX 0.00039 0.00000 -0.00001 0.00000 -0.00010 108 3PY -0.00001 -0.00001 0.00001 0.00000 -0.00006 109 3PZ -0.00059 -0.00001 0.00003 0.00001 0.00018 110 14 C 1S -0.00116 -0.00004 0.00005 0.00002 0.00239 111 2S 0.00104 0.00016 -0.00023 -0.00016 -0.00332 112 2PX -0.00010 0.00001 0.00044 -0.00012 0.00007 113 2PY 0.01028 -0.00030 0.00083 0.00063 0.00922 114 2PZ -0.00474 0.00003 -0.00046 0.00009 -0.00308 115 3S -0.00901 -0.00012 -0.00111 -0.00075 -0.01646 116 3PX 0.00420 0.00001 0.00047 0.00011 -0.00048 117 3PY 0.00643 -0.00004 0.00075 0.00038 0.00789 118 3PZ 0.00530 -0.00040 -0.00019 0.00025 -0.01373 119 4XX 0.00029 0.00002 -0.00004 0.00003 0.00071 120 4YY -0.00059 -0.00004 0.00009 0.00003 -0.00012 121 4ZZ 0.00061 0.00001 0.00000 0.00000 0.00029 122 4XY -0.00037 0.00002 -0.00006 -0.00004 -0.00056 123 4XZ -0.00061 0.00000 0.00000 -0.00001 -0.00001 124 4YZ 0.00000 -0.00002 0.00004 0.00002 0.00009 125 15 H 1S 0.00397 -0.00018 0.00034 0.00036 0.00272 126 2S 0.00067 -0.00024 0.00062 0.00024 0.00073 127 3PX 0.00000 -0.00001 0.00002 0.00000 0.00000 128 3PY -0.00014 -0.00001 0.00003 0.00000 0.00002 129 3PZ -0.00024 0.00001 -0.00001 0.00000 0.00012 130 16 H 1S -0.00219 0.00013 -0.00015 -0.00010 -0.00093 131 2S -0.00406 0.00018 -0.00022 -0.00005 0.00558 132 3PX 0.00016 -0.00001 0.00001 0.00001 0.00010 133 3PY 0.00023 -0.00001 0.00001 0.00000 -0.00022 134 3PZ -0.00005 0.00000 0.00000 0.00000 0.00005 135 17 H 1S 0.00558 0.00004 0.00022 -0.00009 0.00051 136 2S 0.00864 -0.00010 0.00002 0.00011 -0.00219 137 3PX -0.00010 0.00000 0.00000 0.00000 0.00012 138 3PY -0.00004 0.00000 0.00000 -0.00001 0.00016 139 3PZ 0.00011 0.00000 0.00001 0.00000 -0.00008 41 42 43 44 45 41 2S 0.09547 42 3PX -0.00376 0.00038 43 3PY 0.00051 -0.00005 0.00017 44 3PZ -0.00275 0.00017 0.00000 0.00027 45 5 H 1S -0.02618 -0.00295 -0.00424 -0.00025 0.20910 46 2S -0.02205 -0.00088 -0.00328 0.00062 0.13572 47 3PX 0.00253 -0.00018 -0.00010 -0.00020 0.00388 48 3PY -0.00121 -0.00024 -0.00006 -0.00007 0.00775 49 3PZ 0.00200 -0.00011 0.00005 0.00005 -0.00054 50 6 C 1S -0.00593 -0.00014 0.00027 0.00011 0.00239 51 2S 0.01102 0.00023 -0.00044 -0.00019 -0.00332 52 2PX 0.03812 0.00063 -0.00122 -0.00066 -0.00568 53 2PY -0.01494 -0.00022 0.00037 0.00001 0.00574 54 2PZ 0.01932 0.00021 -0.00084 -0.00041 -0.00540 55 3S 0.04007 -0.00062 -0.00015 -0.00066 -0.01646 56 3PX 0.02783 -0.00015 -0.00064 -0.00039 0.00119 57 3PY -0.00693 -0.00028 0.00009 0.00015 0.00889 58 3PZ 0.01760 -0.00008 -0.00015 -0.00055 -0.01306 59 4XX -0.00028 0.00001 0.00001 0.00001 -0.00010 60 4YY -0.00172 -0.00002 0.00003 0.00003 0.00081 61 4ZZ 0.00066 0.00002 -0.00004 -0.00003 0.00017 62 4XY 0.00161 0.00001 -0.00006 -0.00004 0.00004 63 4XZ 0.00132 0.00001 -0.00004 -0.00002 -0.00037 64 4YZ -0.00017 -0.00001 -0.00001 -0.00002 0.00034 65 7 H 1S 0.00073 -0.00003 -0.00005 0.00010 -0.00093 66 2S 0.00066 -0.00026 -0.00008 0.00006 0.00558 67 3PX 0.00064 0.00001 -0.00003 -0.00001 0.00012 68 3PY -0.00008 -0.00001 0.00001 0.00000 -0.00020 69 3PZ 0.00029 0.00001 -0.00002 0.00000 0.00005 70 8 H 1S -0.01800 -0.00025 0.00050 0.00023 0.00272 71 2S -0.01966 -0.00019 0.00067 0.00042 0.00073 72 3PX 0.00045 0.00001 -0.00002 -0.00002 -0.00007 73 3PY 0.00027 0.00001 -0.00001 -0.00001 -0.00003 74 3PZ 0.00062 0.00001 -0.00004 -0.00001 0.00009 75 9 H 1S 0.00073 0.00009 0.00007 -0.00004 0.00050 76 2S 0.00067 -0.00002 0.00017 -0.00022 -0.00219 77 3PX 0.00051 0.00002 -0.00002 -0.00002 -0.00012 78 3PY -0.00021 0.00000 0.00001 0.00000 0.00001 79 3PZ 0.00044 0.00001 -0.00001 -0.00001 -0.00018 80 10 C 1S -0.00116 -0.00004 0.00005 0.00001 0.00239 81 2S 0.00104 0.00025 -0.00020 -0.00002 -0.00332 82 2PX -0.00090 0.00034 -0.00002 0.00022 -0.00184 83 2PY 0.00580 -0.00037 0.00009 -0.00016 0.00479 84 2PZ 0.00968 -0.00083 0.00058 0.00051 0.00826 85 3S -0.00901 0.00120 -0.00022 -0.00057 -0.01646 86 3PX -0.00785 0.00045 -0.00032 0.00020 0.00811 87 3PY -0.00198 0.00000 -0.00007 0.00001 0.00717 88 3PZ 0.00465 -0.00064 0.00021 0.00063 0.01157 89 4XX 0.00030 -0.00004 0.00003 0.00002 0.00025 90 4YY 0.00016 -0.00005 0.00000 0.00000 0.00087 91 4ZZ -0.00016 0.00002 -0.00001 -0.00001 -0.00024 92 4XY -0.00031 0.00006 -0.00004 -0.00001 -0.00016 93 4XZ 0.00087 0.00002 -0.00004 -0.00002 0.00028 94 4YZ -0.00030 -0.00004 0.00005 0.00004 -0.00017 95 11 H 1S 0.00558 -0.00003 0.00008 0.00022 0.00051 96 2S 0.00864 -0.00011 0.00007 -0.00008 -0.00219 97 3PX -0.00007 0.00000 0.00000 -0.00001 -0.00001 98 3PY 0.00004 0.00000 0.00000 0.00000 -0.00001 99 3PZ -0.00013 0.00000 -0.00001 0.00000 0.00022 100 12 H 1S 0.00397 -0.00048 0.00022 0.00001 0.00272 101 2S 0.00067 -0.00051 0.00043 0.00024 0.00073 102 3PX 0.00028 0.00000 0.00000 0.00000 -0.00011 103 3PY -0.00001 0.00000 0.00000 0.00000 -0.00002 104 3PZ -0.00001 -0.00002 0.00003 0.00002 -0.00004 105 13 H 1S -0.00219 0.00016 -0.00015 0.00000 -0.00093 106 2S -0.00406 0.00014 -0.00024 -0.00005 0.00558 107 3PX -0.00007 0.00000 -0.00001 0.00000 0.00006 108 3PY -0.00002 0.00001 0.00000 0.00000 -0.00019 109 3PZ 0.00027 -0.00001 0.00002 0.00000 -0.00013 110 14 C 1S -0.00116 -0.00004 0.00005 0.00001 -0.00688 111 2S 0.00104 0.00021 -0.00024 0.00002 0.01145 112 2PX 0.00275 0.00007 0.00062 0.00020 -0.00673 113 2PY 0.00956 -0.00055 0.00085 -0.00028 -0.03271 114 2PZ 0.00539 -0.00009 0.00028 0.00002 -0.00041 115 3S -0.00901 0.00025 -0.00120 0.00055 0.04774 116 3PX 0.00107 0.00021 0.00053 -0.00003 -0.01450 117 3PY 0.00722 -0.00026 0.00078 -0.00020 -0.02863 118 3PZ -0.00582 0.00040 0.00000 0.00002 0.00207 119 4XX 0.00082 0.00000 -0.00003 -0.00004 0.00011 120 4YY -0.00060 -0.00005 0.00010 0.00001 -0.00159 121 4ZZ 0.00009 0.00001 -0.00001 -0.00001 -0.00016 122 4XY -0.00043 0.00004 -0.00007 0.00001 0.00197 123 4XZ 0.00040 0.00001 0.00001 0.00001 0.00007 124 4YZ 0.00007 0.00000 0.00002 -0.00001 -0.00067 125 15 H 1S 0.00397 -0.00032 0.00038 -0.00017 -0.01379 126 2S 0.00067 -0.00031 0.00064 0.00001 -0.01800 127 3PX 0.00012 -0.00001 0.00003 0.00001 -0.00043 128 3PY -0.00017 -0.00001 0.00003 0.00001 -0.00041 129 3PZ 0.00018 0.00000 0.00000 0.00000 0.00009 130 16 H 1S 0.00558 0.00009 0.00021 0.00008 0.00272 131 2S 0.00864 -0.00014 0.00003 -0.00004 0.00397 132 3PX -0.00014 0.00000 -0.00001 0.00000 -0.00031 133 3PY -0.00003 0.00001 0.00000 0.00000 -0.00036 134 3PZ -0.00004 0.00000 0.00000 0.00000 -0.00022 135 17 H 1S -0.00219 0.00015 -0.00015 0.00000 0.00272 136 2S -0.00406 0.00017 -0.00022 -0.00008 0.00397 137 3PX 0.00017 -0.00001 0.00001 0.00000 -0.00016 138 3PY 0.00023 -0.00001 0.00001 0.00000 -0.00040 139 3PZ -0.00001 0.00000 0.00000 0.00000 0.00030 46 47 48 49 50 46 2S 0.09547 47 3PX 0.00221 0.00025 48 3PY 0.00412 0.00014 0.00044 49 3PZ -0.00033 -0.00002 -0.00002 0.00013 50 6 C 1S -0.00116 -0.00003 0.00006 0.00002 2.05229 51 2S 0.00104 0.00012 -0.00030 -0.00002 -0.05464 52 2PX -0.01126 0.00058 -0.00093 0.00020 0.00570 53 2PY 0.00110 0.00037 0.00028 -0.00003 -0.00026 54 2PZ -0.00029 0.00029 -0.00025 0.00008 0.00462 55 3S -0.00901 0.00058 -0.00100 0.00069 -0.18915 56 3PX -0.00295 0.00055 -0.00041 0.00041 -0.00938 57 3PY 0.00479 0.00019 0.00037 0.00016 0.00043 58 3PZ -0.00745 0.00028 -0.00053 0.00009 -0.00760 59 4XX -0.00029 -0.00003 0.00003 0.00000 -0.01522 60 4YY 0.00082 -0.00002 0.00007 -0.00002 -0.01455 61 4ZZ -0.00022 0.00004 -0.00002 -0.00001 -0.01499 62 4XY 0.00054 0.00005 -0.00008 0.00000 0.00004 63 4XZ -0.00030 0.00001 -0.00001 0.00001 -0.00063 64 4YZ 0.00035 0.00003 0.00000 -0.00001 0.00003 65 7 H 1S 0.00558 -0.00023 0.00001 -0.00005 -0.05684 66 2S 0.00864 0.00004 0.00014 0.00004 -0.01378 67 3PX 0.00009 0.00000 0.00000 0.00000 -0.00325 68 3PY 0.00011 -0.00001 0.00000 0.00000 -0.00488 69 3PZ 0.00005 0.00000 0.00001 0.00000 0.00050 70 8 H 1S 0.00397 -0.00011 0.00051 -0.00008 -0.05684 71 2S 0.00067 -0.00041 0.00057 -0.00003 -0.01378 72 3PX 0.00000 0.00002 -0.00002 0.00000 -0.00339 73 3PY -0.00024 0.00000 -0.00001 0.00000 0.00466 74 3PZ 0.00014 0.00002 -0.00001 0.00000 0.00121 75 9 H 1S -0.00219 0.00007 -0.00020 -0.00003 -0.05684 76 2S -0.00406 0.00016 -0.00022 -0.00008 -0.01378 77 3PX -0.00023 0.00001 -0.00001 -0.00001 0.00190 78 3PY -0.00001 0.00000 0.00000 0.00000 0.00044 79 3PZ -0.00017 0.00001 -0.00002 0.00000 -0.00555 80 10 C 1S -0.00116 -0.00003 0.00006 0.00001 -0.00213 81 2S 0.00104 0.00010 -0.00030 -0.00009 0.00488 82 2PX -0.00943 0.00022 -0.00062 -0.00038 -0.00454 83 2PY 0.00064 0.00038 0.00022 -0.00018 0.00084 84 2PZ 0.00622 -0.00030 0.00069 0.00050 -0.01221 85 3S -0.00901 0.00010 -0.00088 -0.00101 0.00375 86 3PX 0.00152 0.00012 -0.00001 -0.00044 -0.00365 87 3PY 0.00368 0.00012 0.00031 -0.00025 0.00021 88 3PZ 0.00845 -0.00026 0.00064 0.00058 -0.00353 89 4XX -0.00002 0.00000 0.00002 0.00002 -0.00042 90 4YY 0.00091 0.00001 0.00005 0.00003 0.00027 91 4ZZ -0.00058 0.00001 -0.00001 -0.00001 -0.00053 92 4XY 0.00029 0.00002 -0.00006 -0.00002 0.00005 93 4XZ 0.00019 0.00003 -0.00003 -0.00002 -0.00084 94 4YZ -0.00038 -0.00006 0.00005 0.00004 0.00006 95 11 H 1S -0.00219 0.00007 -0.00020 -0.00004 -0.00688 96 2S -0.00406 0.00017 -0.00022 -0.00004 -0.00593 97 3PX -0.00010 0.00001 0.00000 0.00000 0.00016 98 3PY -0.00004 0.00000 0.00000 -0.00001 0.00002 99 3PZ 0.00026 -0.00001 0.00002 0.00000 -0.00028 100 12 H 1S 0.00397 -0.00004 0.00049 0.00019 0.00239 101 2S 0.00067 -0.00031 0.00055 0.00032 -0.00116 102 3PX -0.00008 0.00001 -0.00001 -0.00001 0.00003 103 3PY -0.00022 0.00001 -0.00001 0.00000 0.00000 104 3PZ -0.00015 -0.00002 0.00002 0.00002 -0.00006 105 13 H 1S 0.00558 -0.00017 0.00000 0.00017 0.00239 106 2S 0.00865 0.00002 0.00015 -0.00003 -0.00116 107 3PX 0.00005 0.00000 0.00000 0.00000 0.00003 108 3PY 0.00012 -0.00001 0.00000 0.00000 0.00001 109 3PZ -0.00008 0.00000 -0.00001 0.00000 -0.00006 110 14 C 1S -0.00593 -0.00023 0.00022 0.00008 -0.00213 111 2S 0.01102 0.00038 -0.00035 -0.00013 0.00488 112 2PX -0.01017 -0.00060 0.00025 0.00023 -0.01073 113 2PY -0.04412 -0.00127 0.00107 0.00042 -0.00555 114 2PZ -0.00024 0.00012 0.00000 0.00012 -0.00493 115 3S 0.04008 0.00066 0.00062 -0.00014 0.00375 116 3PX -0.01243 -0.00042 -0.00023 0.00000 -0.00407 117 3PY -0.03124 -0.00077 0.00013 0.00025 -0.00022 118 3PZ 0.00130 -0.00004 0.00010 -0.00034 -0.00304 119 4XX 0.00001 0.00004 -0.00001 -0.00001 -0.00070 120 4YY -0.00110 -0.00005 0.00001 0.00002 0.00024 121 4ZZ -0.00026 0.00000 -0.00001 -0.00001 -0.00022 122 4XY 0.00230 0.00007 -0.00004 -0.00002 -0.00013 123 4XZ 0.00010 0.00000 0.00000 0.00001 -0.00080 124 4YZ -0.00072 -0.00002 0.00001 0.00000 -0.00008 125 15 H 1S -0.01800 -0.00044 0.00038 0.00015 0.00239 126 2S -0.01966 -0.00070 0.00037 0.00022 -0.00116 127 3PX -0.00068 -0.00003 0.00002 0.00001 -0.00003 128 3PY -0.00041 -0.00003 0.00002 0.00001 -0.00006 129 3PZ 0.00016 0.00001 -0.00001 0.00001 0.00001 130 16 H 1S 0.00074 0.00000 -0.00003 0.00011 -0.00688 131 2S 0.00067 0.00011 0.00015 0.00021 -0.00593 132 3PX -0.00029 -0.00001 0.00001 0.00000 -0.00014 133 3PY -0.00064 -0.00003 0.00003 0.00000 -0.00029 134 3PZ -0.00009 0.00000 0.00000 0.00000 0.00007 135 17 H 1S 0.00073 -0.00006 -0.00002 -0.00010 0.00239 136 2S 0.00067 -0.00001 0.00018 -0.00021 -0.00116 137 3PX -0.00023 -0.00001 0.00001 0.00001 -0.00003 138 3PY -0.00065 -0.00002 0.00002 0.00002 -0.00005 139 3PZ 0.00014 0.00000 0.00000 0.00000 0.00002 51 52 53 54 55 51 2S 0.30131 52 2PX -0.01058 0.38580 53 2PY 0.00049 0.00131 0.41415 54 2PZ -0.00858 -0.02304 0.00106 0.39554 55 3S 0.29760 0.01458 -0.00067 0.01181 0.32713 56 3PX 0.01116 0.18005 0.00086 -0.01521 0.03107 57 3PY -0.00052 0.00086 0.19876 0.00070 -0.00144 58 3PZ 0.00905 -0.01521 0.00070 0.18647 0.02519 59 4XX -0.00654 0.00706 0.00012 0.00509 -0.00512 60 4YY -0.00680 -0.01497 -0.00235 0.00710 -0.00652 61 4ZZ -0.00663 0.01171 0.00206 -0.00912 -0.00560 62 4XY -0.00001 0.00007 -0.01600 -0.00233 -0.00007 63 4XZ 0.00024 0.00693 -0.00233 0.01480 0.00131 64 4YZ -0.00001 -0.00233 0.00925 0.00232 -0.00006 65 7 H 1S 0.10897 -0.14252 -0.22092 0.02646 0.10276 66 2S 0.03383 -0.10902 -0.15649 0.01243 0.02820 67 3PX 0.00586 0.00240 -0.00764 0.00097 0.00614 68 3PY 0.00857 -0.00690 -0.00242 0.00064 0.00837 69 3PZ -0.00076 0.00051 0.00006 0.00761 -0.00042 70 8 H 1S 0.10897 -0.14857 0.21054 0.05844 0.10275 71 2S 0.03384 -0.11331 0.14984 0.03513 0.02821 72 3PX 0.00610 0.00199 0.00753 0.00214 0.00637 73 3PY -0.00819 0.00686 -0.00170 -0.00202 -0.00804 74 3PZ -0.00201 0.00155 -0.00145 0.00730 -0.00164 75 9 H 1S 0.10898 0.09061 0.01961 -0.24742 0.10276 76 2S 0.03384 0.05650 0.01429 -0.18202 0.02821 77 3PX -0.00320 0.00688 -0.00027 0.00357 -0.00273 78 3PY -0.00078 -0.00035 0.00717 0.00107 -0.00078 79 3PZ 0.00987 0.00462 0.00108 -0.00646 0.00999 80 10 C 1S 0.00488 0.00248 -0.00091 0.01278 0.00375 81 2S -0.00950 -0.00809 0.00161 -0.02330 -0.01095 82 2PX 0.00523 0.00256 -0.00031 0.00665 0.04936 83 2PY -0.00171 -0.00198 -0.00974 -0.00519 -0.00360 84 2PZ 0.02410 0.02916 -0.00488 0.06118 0.05802 85 3S -0.01096 0.01196 0.00574 -0.07509 -0.01952 86 3PX 0.00393 0.00592 0.00107 -0.00777 0.02039 87 3PY -0.00067 -0.00019 -0.02808 -0.00603 -0.00167 88 3PZ 0.00972 0.00912 -0.00579 0.05122 0.02644 89 4XX 0.00089 -0.00088 -0.00010 0.00122 0.00248 90 4YY -0.00027 -0.00113 0.00006 -0.00059 -0.00184 91 4ZZ 0.00056 0.00158 -0.00019 0.00255 0.00068 92 4XY -0.00010 -0.00018 0.00003 -0.00035 -0.00021 93 4XZ 0.00161 0.00248 -0.00034 0.00508 0.00374 94 4YZ -0.00005 -0.00020 -0.00020 -0.00021 -0.00016 95 11 H 1S 0.01145 0.01597 -0.00195 0.02927 0.04774 96 2S 0.01103 0.02263 -0.00259 0.03913 0.04008 97 3PX -0.00028 -0.00079 0.00004 -0.00074 -0.00083 98 3PY -0.00004 -0.00007 0.00015 -0.00009 0.00002 99 3PZ 0.00045 0.00083 -0.00007 0.00123 -0.00039 100 12 H 1S -0.00332 -0.00353 -0.00298 -0.00855 -0.01647 101 2S 0.00104 -0.00421 0.00588 -0.00871 -0.00901 102 3PX -0.00012 0.00014 -0.00005 -0.00024 0.00026 103 3PY 0.00007 -0.00008 0.00005 0.00045 0.00060 104 3PZ 0.00029 0.00076 -0.00042 0.00075 0.00118 105 13 H 1S -0.00332 -0.00363 0.00411 -0.00802 -0.01646 106 2S 0.00104 -0.00406 -0.00464 -0.00949 -0.00901 107 3PX -0.00011 0.00014 0.00009 -0.00022 0.00027 108 3PY -0.00012 -0.00003 0.00007 -0.00056 -0.00076 109 3PZ 0.00028 0.00076 0.00034 0.00074 0.00108 110 14 C 1S 0.00488 0.01030 0.00716 0.00359 0.00375 111 2S -0.00950 -0.02025 -0.01094 -0.00902 -0.01095 112 2PX 0.01966 0.04035 0.02115 0.02625 0.06243 113 2PY 0.01317 0.03711 0.01252 0.01491 0.00988 114 2PZ 0.00715 0.01629 0.00243 0.00113 0.04266 115 3S -0.01095 -0.04964 -0.05782 -0.00273 -0.01952 116 3PX 0.00868 0.01979 0.02464 0.02240 0.02758 117 3PY 0.00423 0.03661 0.01946 -0.00132 0.00575 118 3PZ 0.00414 0.01493 -0.01067 -0.01018 0.01798 119 4XX 0.00119 0.00349 0.00180 0.00181 0.00216 120 4YY -0.00060 -0.00205 -0.00052 -0.00144 -0.00177 121 4ZZ 0.00058 0.00070 0.00113 -0.00020 0.00094 122 4XY -0.00010 0.00079 -0.00031 0.00083 -0.00036 123 4XZ 0.00139 0.00359 0.00147 0.00176 0.00384 124 4YZ 0.00015 0.00157 0.00024 0.00091 -0.00034 125 15 H 1S -0.00332 -0.00552 -0.00504 -0.00620 -0.01646 126 2S 0.00104 -0.01122 -0.00136 -0.00047 -0.00901 127 3PX 0.00011 0.00056 -0.00040 0.00022 0.00055 128 3PY 0.00030 0.00090 0.00025 0.00028 0.00090 129 3PZ 0.00003 0.00033 0.00006 0.00013 0.00083 130 16 H 1S 0.01145 0.02783 0.01029 0.01534 0.04774 131 2S 0.01102 0.03773 0.01300 0.02140 0.04008 132 3PX 0.00021 0.00059 0.00020 0.00022 -0.00063 133 3PY 0.00047 0.00131 0.00028 0.00095 0.00023 134 3PZ -0.00012 -0.00048 0.00008 -0.00027 -0.00063 135 17 H 1S -0.00332 -0.00946 -0.00190 -0.00118 -0.01646 136 2S 0.00104 -0.00539 -0.00601 -0.00793 -0.00901 137 3PX 0.00021 0.00062 0.00025 0.00071 0.00130 138 3PY 0.00022 0.00035 0.00013 0.00054 0.00030 139 3PZ -0.00011 -0.00028 -0.00034 0.00019 -0.00013 56 57 58 59 60 56 3PX 0.08899 57 3PY 0.00039 0.09759 58 3PZ -0.00699 0.00032 0.09194 59 4XX 0.00273 0.00008 0.00196 0.00054 60 4YY -0.00738 -0.00111 0.00321 0.00010 0.00100 61 4ZZ 0.00513 0.00101 -0.00478 0.00031 -0.00035 62 4XY 0.00006 -0.00768 -0.00110 -0.00004 0.00005 63 4XZ 0.00295 -0.00110 0.00677 0.00036 -0.00004 64 4YZ -0.00110 0.00439 0.00112 0.00000 0.00008 65 7 H 1S -0.06108 -0.10626 0.01857 -0.00422 0.00487 66 2S -0.04890 -0.07450 0.00827 -0.00240 0.00457 67 3PX 0.00142 -0.00364 0.00067 -0.00005 -0.00016 68 3PY -0.00273 -0.00119 0.00077 -0.00027 0.00011 69 3PZ 0.00011 0.00006 0.00351 0.00012 0.00011 70 8 H 1S -0.06398 0.10062 0.03390 -0.00381 0.00319 71 2S -0.05095 0.07107 0.01905 -0.00209 0.00339 72 3PX 0.00124 0.00356 0.00123 -0.00004 -0.00021 73 3PY 0.00275 -0.00080 -0.00140 0.00024 -0.00012 74 3PZ 0.00052 -0.00071 0.00329 0.00016 0.00010 75 9 H 1S 0.05070 0.00907 -0.11275 -0.00375 -0.00971 76 2S 0.02976 0.00665 -0.08414 -0.00235 -0.00591 77 3PX 0.00293 -0.00012 0.00147 0.00024 -0.00014 78 3PY -0.00021 0.00343 0.00047 0.00002 0.00001 79 3PZ 0.00275 0.00049 -0.00263 -0.00017 -0.00048 80 10 C 1S -0.00128 -0.00038 0.00491 0.00019 0.00026 81 2S -0.00171 0.00074 -0.01034 -0.00044 -0.00026 82 2PX 0.01770 -0.00021 0.01157 -0.00060 -0.00067 83 2PY -0.00146 -0.02818 -0.00488 -0.00024 -0.00011 84 2PZ 0.02845 -0.00465 0.03954 0.00309 0.00105 85 3S 0.00365 0.00251 -0.03313 -0.00088 -0.00181 86 3PX 0.00997 0.00058 -0.00122 -0.00031 -0.00056 87 3PY -0.00038 -0.02473 -0.00387 -0.00016 0.00000 88 3PZ 0.01175 -0.00369 0.02694 0.00177 0.00102 89 4XX 0.00027 -0.00009 0.00098 0.00001 0.00006 90 4YY -0.00102 0.00006 -0.00060 0.00001 0.00008 91 4ZZ 0.00050 -0.00006 0.00091 -0.00001 -0.00011 92 4XY -0.00014 0.00099 -0.00012 -0.00001 0.00000 93 4XZ 0.00197 -0.00012 0.00302 0.00010 0.00000 94 4YZ -0.00010 -0.00001 -0.00009 0.00000 0.00002 95 11 H 1S 0.02251 -0.00139 0.02293 0.00094 -0.00012 96 2S 0.02120 -0.00164 0.02608 0.00106 -0.00020 97 3PX -0.00066 0.00004 -0.00056 -0.00006 0.00000 98 3PY 0.00000 -0.00035 -0.00006 0.00000 0.00000 99 3PZ 0.00000 -0.00006 0.00039 0.00005 0.00001 100 12 H 1S -0.00502 -0.01346 -0.00668 0.00033 0.00031 101 2S -0.00447 -0.00541 -0.00615 0.00029 0.00029 102 3PX 0.00026 -0.00044 -0.00005 0.00000 -0.00001 103 3PY 0.00008 0.00011 0.00025 -0.00002 0.00000 104 3PZ 0.00067 0.00001 0.00063 0.00006 0.00001 105 13 H 1S -0.00540 0.01416 -0.00463 0.00033 0.00034 106 2S -0.00463 0.00614 -0.00530 0.00027 0.00035 107 3PX 0.00026 0.00044 0.00003 0.00000 -0.00001 108 3PY -0.00018 0.00017 -0.00032 0.00001 0.00000 109 3PZ 0.00066 -0.00006 0.00059 0.00007 0.00001 110 14 C 1S 0.00304 0.00407 -0.00016 -0.00032 -0.00063 111 2S -0.00822 -0.00597 -0.00270 0.00036 0.00128 112 2PX 0.02716 0.01306 0.03539 -0.00141 -0.00252 113 2PY 0.02502 0.00278 0.00004 -0.00127 -0.00098 114 2PZ 0.02792 -0.00932 -0.00087 -0.00055 -0.00130 115 3S -0.02257 -0.02454 -0.00233 0.00005 0.00300 116 3PX 0.01146 0.01155 0.02131 -0.00047 -0.00123 117 3PY 0.02074 0.00680 -0.00363 -0.00024 -0.00148 118 3PZ 0.01558 -0.01082 -0.00607 -0.00021 -0.00094 119 4XX 0.00209 0.00059 0.00074 0.00003 -0.00016 120 4YY -0.00131 -0.00044 -0.00139 0.00009 0.00007 121 4ZZ 0.00005 0.00087 0.00067 -0.00008 -0.00007 122 4XY -0.00024 0.00007 0.00048 0.00013 -0.00004 123 4XZ 0.00251 0.00055 0.00148 0.00002 -0.00017 124 4YZ 0.00061 0.00014 0.00021 0.00006 -0.00002 125 15 H 1S 0.00141 -0.00684 -0.01422 -0.00010 0.00088 126 2S -0.00283 -0.00372 -0.00808 -0.00026 0.00086 127 3PX 0.00055 -0.00022 0.00023 -0.00003 -0.00001 128 3PY 0.00035 0.00031 0.00057 -0.00002 -0.00006 129 3PZ 0.00047 -0.00012 0.00015 -0.00001 -0.00003 130 16 H 1S 0.02591 0.00213 0.01894 -0.00058 -0.00162 131 2S 0.02766 0.00503 0.01849 -0.00020 -0.00179 132 3PX -0.00018 0.00028 -0.00004 0.00001 -0.00002 133 3PY 0.00068 0.00010 0.00025 -0.00001 -0.00003 134 3PZ -0.00029 -0.00006 -0.00054 0.00001 0.00002 135 17 H 1S -0.01390 0.00539 0.00535 -0.00010 0.00068 136 2S -0.00923 0.00139 0.00011 -0.00050 0.00019 137 3PX 0.00066 0.00005 0.00060 -0.00004 -0.00005 138 3PY 0.00043 -0.00004 0.00005 -0.00004 -0.00001 139 3PZ -0.00023 -0.00001 0.00039 0.00000 0.00003 61 62 63 64 65 61 4ZZ 0.00092 62 4XY -0.00002 0.00072 63 4XZ -0.00012 0.00001 0.00077 64 4YZ -0.00008 -0.00034 -0.00001 0.00025 65 7 H 1S -0.00789 0.00853 -0.00028 -0.00391 0.20910 66 2S -0.00503 0.00633 -0.00071 -0.00266 0.13572 67 3PX -0.00009 0.00028 0.00015 -0.00019 0.00534 68 3PY -0.00038 0.00009 -0.00008 -0.00001 0.00684 69 3PZ -0.00013 -0.00006 0.00030 0.00004 -0.00009 70 8 H 1S -0.00663 -0.00865 -0.00169 0.00582 -0.01752 71 2S -0.00416 -0.00635 -0.00175 0.00410 -0.02617 72 3PX -0.00006 -0.00029 0.00010 0.00017 -0.00240 73 3PY 0.00038 0.00008 0.00005 -0.00009 -0.00457 74 3PZ -0.00008 0.00002 0.00032 0.00000 -0.00008 75 9 H 1S 0.00621 0.00066 -0.00753 -0.00148 -0.01752 76 2S 0.00541 0.00049 -0.00587 -0.00106 -0.02618 77 3PX 0.00016 -0.00001 0.00027 -0.00002 -0.00323 78 3PY 0.00002 -0.00028 -0.00001 0.00017 -0.00391 79 3PZ 0.00008 -0.00001 -0.00013 -0.00004 0.00098 80 10 C 1S -0.00114 -0.00003 0.00033 0.00013 0.00239 81 2S 0.00187 0.00006 -0.00091 -0.00020 -0.00332 82 2PX -0.00076 -0.00007 0.00096 0.00002 0.00121 83 2PY 0.00051 0.00012 -0.00008 0.00013 0.00290 84 2PZ -0.00665 -0.00006 0.00135 0.00070 0.00920 85 3S 0.00402 0.00021 -0.00263 -0.00054 -0.01647 86 3PX -0.00002 -0.00001 0.00007 -0.00004 -0.00170 87 3PY 0.00022 0.00085 -0.00005 -0.00052 0.01323 88 3PZ -0.00377 -0.00005 0.00163 0.00040 0.00855 89 4XX -0.00022 0.00000 0.00001 0.00002 0.00085 90 4YY -0.00006 0.00001 -0.00009 0.00001 0.00032 91 4ZZ 0.00016 -0.00002 0.00024 -0.00002 -0.00030 92 4XY 0.00002 0.00006 -0.00001 0.00000 0.00014 93 4XZ -0.00025 -0.00001 0.00017 0.00002 0.00029 94 4YZ -0.00003 -0.00005 -0.00003 -0.00003 0.00005 95 11 H 1S -0.00247 -0.00007 0.00115 0.00022 0.00272 96 2S -0.00220 -0.00010 0.00162 0.00020 0.00074 97 3PX 0.00007 0.00000 -0.00002 -0.00001 0.00004 98 3PY 0.00001 -0.00001 0.00000 0.00001 -0.00011 99 3PZ -0.00005 0.00000 0.00004 0.00001 0.00001 100 12 H 1S 0.00024 -0.00008 -0.00073 0.00007 0.00050 101 2S -0.00027 -0.00052 -0.00076 0.00019 -0.00219 102 3PX 0.00002 0.00000 0.00000 0.00000 -0.00010 103 3PY -0.00002 0.00000 0.00003 0.00000 0.00004 104 3PZ -0.00013 0.00000 0.00002 -0.00001 0.00019 105 13 H 1S 0.00022 0.00019 -0.00071 -0.00008 -0.00093 106 2S -0.00031 0.00062 -0.00067 -0.00011 0.00558 107 3PX 0.00002 0.00000 0.00000 -0.00001 -0.00013 108 3PY 0.00004 0.00000 -0.00003 -0.00001 -0.00007 109 3PZ -0.00012 0.00000 0.00001 0.00003 -0.00019 110 14 C 1S 0.00026 -0.00083 -0.00001 0.00000 -0.00688 111 2S -0.00046 0.00140 -0.00030 -0.00002 0.01145 112 2PX 0.00128 -0.00387 0.00053 -0.00087 -0.02483 113 2PY 0.00177 -0.00333 0.00001 -0.00104 -0.02152 114 2PZ 0.00008 -0.00087 0.00050 0.00009 -0.00599 115 3S -0.00172 0.00346 -0.00045 -0.00079 0.04774 116 3PX 0.00062 -0.00247 0.00065 -0.00001 -0.01969 117 3PY 0.00159 -0.00208 0.00014 -0.00033 -0.02542 118 3PZ 0.00039 0.00001 0.00001 -0.00032 0.00046 119 4XX 0.00006 -0.00009 0.00013 0.00004 -0.00172 120 4YY -0.00009 0.00009 -0.00001 0.00003 0.00095 121 4ZZ 0.00008 -0.00011 -0.00005 -0.00002 -0.00088 122 4XY -0.00001 0.00015 0.00014 0.00005 0.00024 123 4XZ 0.00001 -0.00014 0.00010 0.00001 -0.00161 124 4YZ -0.00001 -0.00003 0.00004 0.00000 -0.00057 125 15 H 1S 0.00010 -0.00002 -0.00037 -0.00023 0.00272 126 2S -0.00029 -0.00052 -0.00037 -0.00018 0.00397 127 3PX 0.00003 -0.00005 0.00000 -0.00004 -0.00010 128 3PY 0.00002 -0.00008 0.00000 -0.00002 -0.00049 129 3PZ 0.00000 -0.00001 0.00001 0.00001 -0.00016 130 16 H 1S 0.00055 -0.00182 0.00070 -0.00033 -0.01379 131 2S 0.00065 -0.00174 0.00108 -0.00021 -0.01800 132 3PX 0.00002 -0.00001 0.00001 0.00000 -0.00023 133 3PY 0.00004 -0.00007 0.00003 -0.00002 -0.00053 134 3PZ -0.00002 0.00003 -0.00001 0.00002 0.00015 135 17 H 1S 0.00030 0.00013 -0.00046 -0.00035 0.00272 136 2S 0.00062 0.00007 -0.00061 -0.00047 0.00397 137 3PX 0.00002 -0.00007 0.00002 -0.00001 -0.00040 138 3PY 0.00003 -0.00007 0.00001 -0.00002 -0.00025 139 3PZ 0.00000 0.00001 0.00000 -0.00002 0.00023 66 67 68 69 70 66 2S 0.09547 67 3PX 0.00280 0.00028 68 3PY 0.00375 0.00017 0.00038 69 3PZ -0.00015 0.00002 -0.00002 0.00015 70 8 H 1S -0.02617 -0.00253 0.00447 0.00059 0.20910 71 2S -0.02205 -0.00275 0.00205 0.00037 0.13572 72 3PX -0.00269 0.00000 0.00010 0.00003 0.00553 73 3PY -0.00216 -0.00009 -0.00034 -0.00001 -0.00660 74 3PZ 0.00006 0.00002 -0.00007 0.00015 -0.00109 75 9 H 1S -0.02618 0.00166 0.00113 -0.00476 -0.01752 76 2S -0.02205 0.00023 -0.00032 -0.00343 -0.02617 77 3PX -0.00205 0.00000 -0.00020 0.00009 -0.00333 78 3PY -0.00267 -0.00015 -0.00006 0.00002 0.00363 79 3PZ -0.00075 0.00019 0.00019 -0.00013 0.00154 80 10 C 1S -0.00116 0.00005 0.00000 0.00004 0.00239 81 2S 0.00104 -0.00025 -0.00008 -0.00019 -0.00332 82 2PX 0.00128 0.00006 0.00031 -0.00032 0.00131 83 2PY -0.00598 -0.00019 0.00005 -0.00042 -0.00419 84 2PZ 0.00953 0.00063 0.00037 0.00082 0.00867 85 3S -0.00901 -0.00035 -0.00060 -0.00115 -0.01646 86 3PX -0.00099 0.00006 0.00006 -0.00033 -0.00131 87 3PY 0.00522 0.00037 0.00014 -0.00026 -0.01439 88 3PZ 0.00767 0.00037 0.00027 0.00081 0.00650 89 4XX 0.00066 0.00001 0.00005 0.00000 0.00086 90 4YY 0.00035 -0.00002 0.00000 0.00000 0.00031 91 4ZZ -0.00071 0.00004 0.00000 0.00005 -0.00030 92 4XY 0.00057 0.00000 0.00000 0.00000 -0.00017 93 4XZ 0.00008 0.00006 0.00001 0.00009 0.00027 94 4YZ -0.00007 0.00001 0.00000 0.00000 0.00006 95 11 H 1S 0.00397 0.00034 0.00026 0.00031 0.00272 96 2S 0.00067 0.00044 0.00009 0.00055 0.00073 97 3PX -0.00009 -0.00001 0.00000 -0.00002 0.00004 98 3PY -0.00021 -0.00001 0.00000 -0.00001 0.00011 99 3PZ -0.00015 0.00002 -0.00001 0.00003 0.00002 100 12 H 1S -0.00219 -0.00018 -0.00005 -0.00011 -0.00093 101 2S -0.00406 -0.00023 0.00003 -0.00017 0.00558 102 3PX -0.00011 -0.00001 0.00000 -0.00001 -0.00013 103 3PY -0.00004 0.00000 0.00000 0.00000 0.00010 104 3PZ 0.00026 0.00002 0.00000 0.00001 -0.00018 105 13 H 1S 0.00558 -0.00001 -0.00010 0.00022 0.00051 106 2S 0.00864 0.00013 0.00008 0.00000 -0.00219 107 3PX 0.00011 0.00000 0.00000 0.00000 -0.00009 108 3PY 0.00008 0.00000 0.00000 0.00000 -0.00007 109 3PZ -0.00006 -0.00001 0.00000 0.00000 0.00018 110 14 C 1S -0.00593 0.00023 -0.00007 0.00022 0.00239 111 2S 0.01102 -0.00037 0.00011 -0.00036 -0.00332 112 2PX -0.03323 0.00091 -0.00030 0.00078 0.00897 113 2PY -0.02987 0.00081 -0.00044 0.00101 0.00372 114 2PZ -0.00735 0.00009 0.00013 0.00013 -0.00033 115 3S 0.04008 0.00035 0.00082 -0.00024 -0.01646 116 3PX -0.02229 0.00015 -0.00024 0.00055 0.01250 117 3PY -0.02514 0.00016 -0.00065 0.00031 -0.00013 118 3PZ -0.00175 0.00030 0.00000 -0.00012 -0.00973 119 4XX -0.00154 0.00002 -0.00003 0.00004 0.00029 120 4YY 0.00123 -0.00004 0.00003 -0.00004 0.00011 121 4ZZ -0.00104 0.00002 -0.00001 0.00000 0.00048 122 4XY 0.00068 -0.00001 -0.00001 -0.00001 -0.00062 123 4XZ -0.00164 0.00004 -0.00002 0.00004 0.00027 124 4YZ -0.00049 0.00001 -0.00003 0.00003 -0.00020 125 15 H 1S 0.00073 -0.00007 0.00001 0.00009 -0.00093 126 2S 0.00067 0.00000 0.00022 0.00017 0.00558 127 3PX -0.00039 0.00002 -0.00001 0.00002 -0.00023 128 3PY -0.00057 0.00002 -0.00001 0.00001 -0.00001 129 3PZ -0.00012 0.00000 0.00000 0.00000 -0.00006 130 16 H 1S -0.01800 0.00041 -0.00015 0.00041 0.00272 131 2S -0.01966 0.00046 -0.00035 0.00058 0.00073 132 3PX -0.00017 0.00001 -0.00001 0.00001 -0.00003 133 3PY -0.00073 0.00003 -0.00001 0.00004 0.00004 134 3PZ 0.00032 -0.00001 0.00001 -0.00001 0.00011 135 17 H 1S 0.00073 0.00005 -0.00009 -0.00006 0.00050 136 2S 0.00067 0.00024 0.00002 -0.00014 -0.00219 137 3PX -0.00053 0.00001 0.00000 0.00002 0.00012 138 3PY -0.00047 0.00002 0.00000 0.00003 0.00016 139 3PZ 0.00005 0.00001 0.00000 0.00000 -0.00008 71 72 73 74 75 71 2S 0.09546 72 3PX 0.00290 0.00029 73 3PY -0.00361 -0.00017 0.00036 74 3PZ -0.00069 -0.00001 0.00005 0.00016 75 9 H 1S -0.02617 0.00168 -0.00037 -0.00487 0.20910 76 2S -0.02205 0.00021 0.00083 -0.00334 0.13571 77 3PX -0.00213 -0.00001 0.00019 0.00012 -0.00192 78 3PY 0.00269 0.00012 -0.00002 0.00000 -0.00065 79 3PZ -0.00036 0.00021 -0.00017 -0.00016 0.00844 80 10 C 1S -0.00116 0.00005 -0.00001 0.00003 -0.00688 81 2S 0.00104 -0.00025 0.00011 -0.00018 0.01145 82 2PX 0.00113 0.00007 -0.00025 -0.00037 -0.00160 83 2PY 0.00454 0.00009 0.00006 0.00030 0.00245 84 2PZ 0.01031 0.00066 -0.00046 0.00081 -0.03327 85 3S -0.00901 -0.00037 0.00075 -0.00105 0.04774 86 3PX -0.00082 0.00007 -0.00001 -0.00034 0.00729 87 3PY -0.00633 -0.00042 0.00014 0.00015 0.00242 88 3PZ 0.00682 0.00032 -0.00035 0.00080 -0.03123 89 4XX 0.00069 0.00001 -0.00005 -0.00001 -0.00087 90 4YY 0.00028 -0.00001 0.00000 0.00000 -0.00010 91 4ZZ -0.00067 0.00004 0.00000 0.00005 -0.00067 92 4XY -0.00056 -0.00001 0.00000 -0.00002 0.00016 93 4XZ -0.00001 0.00006 -0.00002 0.00008 -0.00228 94 4YZ 0.00025 -0.00002 0.00000 -0.00001 0.00002 95 11 H 1S 0.00397 0.00035 -0.00029 0.00027 -0.01379 96 2S 0.00067 0.00044 -0.00015 0.00053 -0.01800 97 3PX -0.00010 -0.00001 0.00000 -0.00002 0.00033 98 3PY 0.00023 0.00001 0.00000 0.00000 0.00004 99 3PZ -0.00012 0.00002 0.00000 0.00003 -0.00050 100 12 H 1S 0.00558 -0.00001 0.00007 0.00023 0.00272 101 2S 0.00865 0.00013 -0.00007 -0.00001 0.00397 102 3PX 0.00011 0.00000 0.00000 0.00000 0.00015 103 3PY -0.00007 0.00000 0.00000 0.00000 -0.00024 104 3PZ -0.00007 -0.00001 0.00000 0.00000 -0.00045 105 13 H 1S -0.00219 -0.00018 0.00006 -0.00011 0.00272 106 2S -0.00406 -0.00023 -0.00001 -0.00017 0.00397 107 3PX -0.00011 -0.00001 0.00000 -0.00001 0.00014 108 3PY 0.00000 0.00000 0.00000 0.00000 0.00031 109 3PZ 0.00026 0.00002 0.00000 0.00001 -0.00040 110 14 C 1S -0.00116 0.00005 -0.00001 0.00004 0.00239 111 2S 0.00104 -0.00029 0.00006 -0.00013 -0.00332 112 2PX 0.00478 0.00060 -0.00028 0.00001 0.00504 113 2PY 0.00831 0.00090 0.00031 0.00039 0.00685 114 2PZ 0.00602 0.00031 -0.00015 0.00003 0.00470 115 3S -0.00901 -0.00132 -0.00023 0.00007 -0.01646 116 3PX 0.00809 0.00062 -0.00020 0.00017 -0.00281 117 3PY 0.00288 0.00068 0.00049 0.00004 0.01208 118 3PZ -0.00366 -0.00007 0.00014 -0.00011 0.00985 119 4XX -0.00002 0.00009 0.00001 0.00004 0.00017 120 4YY 0.00030 -0.00004 -0.00001 -0.00003 -0.00004 121 4ZZ 0.00003 0.00002 -0.00001 -0.00002 0.00075 122 4XY -0.00097 0.00000 0.00001 0.00002 -0.00046 123 4XZ 0.00014 0.00007 0.00000 0.00002 0.00024 124 4YZ -0.00012 0.00002 0.00002 0.00002 -0.00024 125 15 H 1S 0.00558 0.00011 0.00020 0.00008 0.00051 126 2S 0.00864 0.00009 -0.00011 0.00004 -0.00219 127 3PX 0.00004 0.00000 0.00001 0.00000 0.00007 128 3PY -0.00015 0.00000 0.00000 -0.00001 0.00021 129 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 130 16 H 1S 0.00397 0.00050 -0.00013 0.00009 0.00272 131 2S 0.00067 0.00064 0.00005 0.00030 0.00073 132 3PX -0.00026 0.00001 0.00001 0.00001 0.00009 133 3PY 0.00006 0.00003 0.00001 0.00002 -0.00006 134 3PZ 0.00007 0.00000 0.00000 0.00000 -0.00005 135 17 H 1S -0.00219 -0.00018 0.00005 -0.00010 -0.00093 136 2S -0.00406 -0.00021 0.00001 -0.00020 0.00558 137 3PX 0.00014 0.00001 -0.00001 0.00001 -0.00014 138 3PY 0.00025 0.00001 0.00000 0.00001 -0.00009 139 3PZ -0.00002 -0.00001 0.00000 0.00000 -0.00018 76 77 78 79 80 76 2S 0.09546 77 3PX -0.00117 0.00020 78 3PY -0.00035 0.00001 0.00013 79 3PZ 0.00452 -0.00008 -0.00003 0.00049 80 10 C 1S -0.00593 0.00028 -0.00001 0.00015 2.05229 81 2S 0.01102 -0.00047 0.00001 -0.00024 -0.05464 82 2PX -0.00105 -0.00028 -0.00001 0.00009 0.00246 83 2PY 0.00334 -0.00013 0.00015 -0.00004 0.00055 84 2PZ -0.04514 0.00166 -0.00002 0.00073 -0.00689 85 3S 0.04008 -0.00050 -0.00006 0.00077 -0.18915 86 3PX 0.00452 -0.00012 -0.00002 0.00031 -0.00405 87 3PY 0.00253 -0.00006 -0.00036 -0.00001 -0.00090 88 3PZ -0.03325 0.00088 0.00000 -0.00014 0.01135 89 4XX -0.00107 0.00000 0.00000 0.00001 -0.01468 90 4YY -0.00018 0.00000 0.00000 -0.00001 -0.01456 91 4ZZ -0.00009 0.00001 0.00000 -0.00002 -0.01553 92 4XY 0.00016 -0.00001 -0.00001 0.00000 -0.00003 93 4XZ -0.00242 0.00010 0.00000 0.00002 0.00040 94 4YZ -0.00004 0.00000 0.00000 0.00000 0.00009 95 11 H 1S -0.01800 0.00054 -0.00001 0.00026 -0.05684 96 2S -0.01966 0.00079 0.00000 0.00018 -0.01378 97 3PX 0.00058 -0.00003 0.00000 -0.00001 0.00452 98 3PY 0.00005 0.00000 0.00001 0.00000 -0.00021 99 3PZ -0.00057 0.00004 0.00000 0.00001 0.00376 100 12 H 1S 0.00074 0.00002 0.00011 -0.00003 -0.05684 101 2S 0.00067 -0.00001 0.00021 0.00018 -0.01378 102 3PX 0.00010 0.00000 0.00000 0.00000 -0.00335 103 3PY -0.00007 0.00000 0.00000 0.00000 0.00465 104 3PZ -0.00070 0.00003 -0.00001 0.00002 0.00134 105 13 H 1S 0.00073 0.00003 -0.00011 -0.00004 -0.05684 106 2S 0.00067 -0.00001 -0.00023 0.00015 -0.01378 107 3PX 0.00009 0.00000 0.00000 0.00000 -0.00322 108 3PY 0.00017 0.00000 0.00000 0.00000 -0.00489 109 3PZ -0.00068 0.00003 0.00001 0.00002 0.00063 110 14 C 1S -0.00116 0.00004 -0.00001 0.00005 -0.00213 111 2S 0.00104 -0.00018 -0.00002 -0.00027 0.00488 112 2PX 0.01061 0.00049 0.00027 0.00076 -0.00682 113 2PY 0.00365 0.00050 0.00027 0.00042 -0.00653 114 2PZ -0.00144 -0.00042 -0.00015 0.00018 0.00901 115 3S -0.00901 -0.00057 -0.00083 -0.00089 0.00375 116 3PX 0.00169 0.00034 0.00042 0.00024 -0.00190 117 3PY 0.00798 0.00049 0.00033 0.00052 -0.00076 118 3PZ 0.00453 -0.00012 -0.00032 0.00034 0.00465 119 4XX -0.00024 0.00005 0.00002 0.00005 0.00004 120 4YY -0.00038 -0.00004 -0.00001 -0.00002 0.00020 121 4ZZ 0.00093 0.00001 0.00002 0.00003 -0.00092 122 4XY -0.00038 0.00003 0.00000 0.00000 -0.00014 123 4XZ -0.00011 0.00005 0.00001 0.00006 0.00060 124 4YZ -0.00042 0.00005 0.00001 0.00001 0.00029 125 15 H 1S -0.00219 -0.00012 0.00001 -0.00018 0.00239 126 2S -0.00406 -0.00023 0.00003 -0.00017 -0.00116 127 3PX 0.00016 0.00001 0.00000 0.00000 -0.00003 128 3PY 0.00023 0.00001 0.00000 0.00002 -0.00006 129 3PZ -0.00005 -0.00001 0.00000 0.00000 0.00000 130 16 H 1S 0.00397 0.00020 0.00011 0.00047 0.00239 131 2S 0.00067 0.00051 0.00016 0.00047 -0.00116 132 3PX -0.00002 0.00002 0.00000 0.00001 -0.00004 133 3PY -0.00013 0.00003 0.00001 0.00001 -0.00005 134 3PZ -0.00024 -0.00001 0.00000 -0.00001 0.00000 135 17 H 1S 0.00558 0.00020 0.00012 -0.00004 -0.00688 136 2S 0.00864 0.00001 -0.00005 0.00014 -0.00593 137 3PX -0.00004 0.00000 0.00000 0.00000 -0.00016 138 3PY -0.00008 0.00000 0.00000 -0.00001 -0.00028 139 3PZ 0.00012 0.00001 0.00000 0.00000 -0.00003 81 82 83 84 85 81 2S 0.30131 82 2PX -0.00457 0.40891 83 2PY -0.00101 -0.00118 0.41395 84 2PZ 0.01280 0.01486 0.00329 0.37264 85 3S 0.29760 0.00630 0.00140 -0.01763 0.32713 86 3PX 0.00482 0.19530 -0.00078 0.00981 0.01343 87 3PY 0.00107 -0.00078 0.19863 0.00217 0.00298 88 3PZ -0.01350 0.00981 0.00217 0.17135 -0.03758 89 4XX -0.00675 0.00798 0.00004 0.00728 -0.00626 90 4YY -0.00680 -0.01661 -0.00083 0.00141 -0.00651 91 4ZZ -0.00642 0.01027 0.00116 -0.01328 -0.00447 92 4XY 0.00001 0.00017 -0.01863 -0.00222 0.00007 93 4XZ -0.00016 0.00684 -0.00222 0.01242 -0.00085 94 4YZ -0.00003 -0.00222 0.00006 0.00146 -0.00019 95 11 H 1S 0.10898 0.20642 -0.00928 0.16468 0.10276 96 2S 0.03384 0.14316 -0.00734 0.12640 0.02821 97 3PX -0.00788 -0.00039 0.00043 -0.00731 -0.00754 98 3PY 0.00039 0.00051 0.00723 0.00038 0.00042 99 3PZ -0.00679 -0.00836 0.00036 0.00076 -0.00713 100 12 H 1S 0.10897 -0.14960 0.21076 0.05491 0.10276 101 2S 0.03384 -0.10960 0.14888 0.04847 0.02821 102 3PX 0.00595 0.00229 0.00684 0.00205 0.00600 103 3PY -0.00816 0.00649 -0.00145 -0.00305 -0.00794 104 3PZ -0.00253 0.00256 -0.00390 0.00675 -0.00296 105 13 H 1S 0.10897 -0.14347 -0.22070 0.02292 0.10276 106 2S 0.03384 -0.10525 -0.15744 0.02576 0.02821 107 3PX 0.00571 0.00267 -0.00693 0.00096 0.00576 108 3PY 0.00860 -0.00666 -0.00267 0.00172 0.00846 109 3PZ -0.00128 0.00149 0.00258 0.00759 -0.00174 110 14 C 1S 0.00488 0.00720 0.00793 -0.00745 0.00375 111 2S -0.00950 -0.01303 -0.01274 0.01670 -0.01095 112 2PX 0.01357 0.01242 0.02101 -0.03087 0.03157 113 2PY 0.01470 0.02673 0.01690 -0.03259 0.01759 114 2PZ -0.01453 -0.01939 -0.01402 0.02470 -0.06715 115 3S -0.01095 -0.04309 -0.05946 0.02056 -0.01952 116 3PX 0.00542 -0.00268 0.03059 -0.02250 0.01445 117 3PY 0.00505 0.03488 0.01981 -0.01622 0.00903 118 3PZ -0.00745 -0.01389 -0.00230 0.01193 -0.02876 119 4XX -0.00005 0.00002 0.00045 0.00013 -0.00113 120 4YY -0.00054 -0.00076 -0.00065 0.00173 -0.00178 121 4ZZ 0.00176 0.00257 0.00269 -0.00280 0.00424 122 4XY -0.00007 -0.00007 -0.00023 -0.00050 0.00015 123 4XZ -0.00097 -0.00177 -0.00142 0.00305 -0.00238 124 4YZ -0.00040 -0.00135 -0.00074 0.00257 -0.00034 125 15 H 1S -0.00332 -0.00169 -0.00600 0.00746 -0.01646 126 2S 0.00104 -0.00940 -0.00182 0.00604 -0.00901 127 3PX 0.00009 0.00021 -0.00033 -0.00033 0.00007 128 3PY 0.00031 0.00067 0.00031 -0.00072 0.00102 129 3PZ -0.00004 -0.00029 0.00014 0.00042 -0.00087 130 16 H 1S -0.00332 -0.00754 -0.00238 0.00565 -0.01646 131 2S 0.00104 -0.00072 -0.00718 0.00871 -0.00901 132 3PX 0.00024 0.00033 0.00049 -0.00075 0.00119 133 3PY 0.00021 -0.00001 0.00018 -0.00066 0.00033 134 3PZ 0.00001 0.00021 0.00011 0.00043 -0.00052 135 17 H 1S 0.01145 0.01619 0.01319 -0.02606 0.04774 136 2S 0.01102 0.02161 0.01702 -0.03596 0.04008 137 3PX 0.00027 0.00050 0.00021 -0.00070 -0.00020 138 3PY 0.00046 0.00061 0.00045 -0.00139 0.00012 139 3PZ 0.00005 0.00010 -0.00009 -0.00036 0.00089 86 87 88 89 90 86 3PX 0.09600 87 3PY -0.00036 0.09753 88 3PZ 0.00451 0.00100 0.08500 89 4XX 0.00366 -0.00001 0.00383 0.00058 90 4YY -0.00804 -0.00043 0.00095 0.00001 0.00099 91 4ZZ 0.00458 0.00048 -0.00536 0.00019 -0.00025 92 4XY 0.00007 -0.00892 -0.00104 -0.00004 0.00003 93 4XZ 0.00341 -0.00104 0.00566 0.00035 -0.00021 94 4YZ -0.00104 0.00008 0.00064 -0.00001 0.00010 95 11 H 1S 0.10211 -0.00375 0.07018 0.00478 -0.00978 96 2S 0.06929 -0.00321 0.05655 0.00430 -0.00597 97 3PX -0.00046 0.00015 -0.00282 0.00001 0.00014 98 3PY 0.00025 0.00346 0.00016 0.00001 -0.00004 99 3PZ -0.00409 0.00014 0.00073 -0.00001 0.00048 100 12 H 1S -0.06859 0.10175 0.01755 -0.00391 0.00375 101 2S -0.05083 0.07103 0.01952 -0.00177 0.00375 102 3PX 0.00124 0.00329 0.00057 -0.00004 -0.00022 103 3PY 0.00287 -0.00076 -0.00080 0.00023 -0.00011 104 3PZ 0.00119 -0.00183 0.00325 0.00023 0.00000 105 13 H 1S -0.06565 -0.10512 0.00221 -0.00440 0.00431 106 2S -0.04876 -0.07454 0.00872 -0.00212 0.00420 107 3PX 0.00142 -0.00327 0.00007 -0.00005 -0.00021 108 3PY -0.00295 -0.00123 0.00015 -0.00026 0.00011 109 3PZ 0.00072 0.00120 0.00354 0.00020 0.00001 110 14 C 1S 0.00283 0.00413 -0.00091 -0.00019 -0.00066 111 2S -0.00584 -0.00656 0.00577 0.00045 0.00133 112 2PX -0.00710 0.02027 -0.02884 -0.00069 -0.00184 113 2PY 0.02457 0.00323 -0.01601 -0.00075 -0.00164 114 2PZ -0.02024 -0.00208 0.03293 0.00127 0.00242 115 3S -0.01896 -0.02544 0.01049 0.00013 0.00296 116 3PX -0.00832 0.01842 -0.01718 -0.00066 -0.00070 117 3PY 0.02172 0.00607 -0.00812 0.00001 -0.00179 118 3PZ -0.01057 0.00257 0.01443 0.00046 0.00132 119 4XX -0.00014 0.00017 0.00058 0.00000 0.00000 120 4YY -0.00033 -0.00058 0.00161 0.00005 0.00007 121 4ZZ 0.00122 0.00145 -0.00251 -0.00007 -0.00023 122 4XY -0.00041 0.00001 -0.00017 -0.00002 -0.00002 123 4XZ -0.00158 -0.00030 0.00174 0.00006 0.00012 124 4YZ -0.00030 -0.00053 0.00114 0.00001 0.00007 125 15 H 1S 0.00833 -0.00856 0.01041 0.00024 0.00081 126 2S 0.00164 -0.00483 0.00782 0.00000 0.00077 127 3PX 0.00012 -0.00009 -0.00026 0.00000 -0.00001 128 3PY 0.00007 0.00037 -0.00068 -0.00002 -0.00008 129 3PZ -0.00044 0.00021 0.00051 0.00002 0.00003 130 16 H 1S -0.01446 0.00552 0.00338 0.00038 0.00060 131 2S -0.00789 0.00105 0.00487 0.00029 0.00009 132 3PX 0.00044 0.00011 -0.00062 -0.00004 -0.00006 133 3PY 0.00030 -0.00001 -0.00033 -0.00003 -0.00002 134 3PZ 0.00025 -0.00010 0.00059 0.00001 0.00000 135 17 H 1S 0.01239 0.00550 -0.02916 -0.00090 -0.00176 136 2S 0.01423 0.00839 -0.02932 -0.00089 -0.00190 137 3PX -0.00010 0.00031 -0.00019 0.00000 -0.00003 138 3PY 0.00045 0.00015 -0.00046 -0.00002 -0.00004 139 3PZ 0.00010 0.00000 -0.00066 -0.00001 -0.00002 91 92 93 94 95 91 4ZZ 0.00112 92 4XY 0.00002 0.00089 93 4XZ -0.00026 0.00003 0.00061 94 4YZ -0.00011 -0.00006 0.00001 0.00008 95 11 H 1S -0.00225 -0.00040 0.00863 -0.00053 0.20910 96 2S -0.00118 -0.00033 0.00671 -0.00032 0.13572 97 3PX 0.00038 0.00002 -0.00024 -0.00002 -0.00604 98 3PY 0.00001 -0.00033 -0.00002 0.00000 0.00038 99 3PZ -0.00013 -0.00003 -0.00008 0.00005 -0.00622 100 12 H 1S -0.00709 -0.00994 -0.00199 0.00118 -0.01752 101 2S -0.00484 -0.00725 -0.00121 0.00111 -0.02617 102 3PX -0.00009 -0.00031 0.00006 -0.00001 0.00395 103 3PY 0.00041 0.00009 0.00003 -0.00005 -0.00093 104 3PZ -0.00015 0.00013 0.00028 0.00003 0.00320 105 13 H 1S -0.00715 0.00986 -0.00051 0.00070 -0.01752 106 2S -0.00493 0.00715 -0.00013 0.00039 -0.02617 107 3PX -0.00008 0.00030 0.00010 -0.00001 0.00393 108 3PY -0.00038 0.00011 -0.00005 0.00004 0.00056 109 3PZ -0.00021 -0.00015 0.00025 0.00001 0.00331 110 14 C 1S 0.00018 -0.00076 0.00022 0.00030 0.00239 111 2S -0.00060 0.00127 -0.00015 -0.00043 -0.00332 112 2PX 0.00116 -0.00227 0.00077 0.00183 0.00212 113 2PY 0.00159 -0.00271 0.00135 0.00228 0.00759 114 2PZ -0.00088 0.00194 -0.00027 -0.00093 -0.00570 115 3S -0.00176 0.00355 -0.00028 -0.00041 -0.01647 116 3PX 0.00083 -0.00195 -0.00012 0.00081 -0.00707 117 3PY 0.00152 -0.00182 0.00073 0.00094 0.01315 118 3PZ -0.00060 0.00080 -0.00020 -0.00044 -0.00530 119 4XX 0.00004 0.00001 0.00003 -0.00004 0.00012 120 4YY -0.00004 0.00007 -0.00010 -0.00005 -0.00011 121 4ZZ 0.00010 -0.00020 0.00003 0.00007 0.00086 122 4XY 0.00008 0.00011 -0.00009 -0.00013 -0.00030 123 4XZ -0.00011 0.00007 0.00010 0.00002 0.00016 124 4YZ -0.00011 -0.00001 0.00010 0.00005 0.00031 125 15 H 1S -0.00018 0.00009 0.00029 0.00036 0.00050 126 2S -0.00046 -0.00034 0.00013 0.00062 -0.00219 127 3PX 0.00002 -0.00002 0.00002 0.00005 0.00007 128 3PY 0.00002 -0.00006 0.00002 0.00005 0.00021 129 3PZ -0.00002 0.00002 -0.00001 -0.00002 -0.00001 130 16 H 1S -0.00010 0.00024 0.00046 0.00033 -0.00093 131 2S -0.00007 0.00019 0.00090 0.00037 0.00558 132 3PX 0.00002 -0.00006 0.00001 0.00002 -0.00003 133 3PY 0.00003 -0.00005 0.00003 0.00005 -0.00011 134 3PZ -0.00001 0.00001 -0.00001 -0.00003 0.00021 135 17 H 1S 0.00101 -0.00144 0.00012 0.00083 0.00272 136 2S 0.00144 -0.00141 -0.00020 0.00061 0.00074 137 3PX 0.00003 -0.00002 0.00000 0.00001 0.00010 138 3PY 0.00006 -0.00005 0.00000 0.00004 -0.00006 139 3PZ 0.00002 -0.00001 0.00001 0.00003 -0.00001 96 97 98 99 100 96 2S 0.09546 97 3PX -0.00336 0.00034 98 3PY 0.00019 -0.00001 0.00013 99 3PZ -0.00326 0.00016 -0.00001 0.00034 100 12 H 1S -0.02617 -0.00351 0.00368 0.00090 0.20910 101 2S -0.02205 -0.00153 0.00255 0.00175 0.13572 102 3PX 0.00194 -0.00019 0.00013 -0.00018 0.00505 103 3PY 0.00040 0.00026 -0.00003 0.00004 -0.00648 104 3PZ 0.00282 -0.00007 -0.00006 0.00003 -0.00280 105 13 H 1S -0.02617 -0.00341 -0.00387 0.00034 -0.01752 106 2S -0.02205 -0.00146 -0.00282 0.00135 -0.02617 107 3PX 0.00196 -0.00018 -0.00011 -0.00019 -0.00230 108 3PY -0.00075 -0.00026 -0.00004 -0.00006 0.00441 109 3PZ 0.00274 -0.00011 0.00005 0.00003 0.00139 110 14 C 1S -0.00116 0.00001 0.00000 -0.00006 0.00239 111 2S 0.00104 -0.00002 -0.00006 0.00032 -0.00332 112 2PX 0.00995 0.00027 0.00041 -0.00078 0.00797 113 2PY 0.00382 0.00016 0.00033 -0.00060 0.00396 114 2PZ -0.00381 0.00040 -0.00004 0.00034 -0.00389 115 3S -0.00901 -0.00006 -0.00096 0.00094 -0.01646 116 3PX -0.00061 0.00031 0.00055 -0.00016 0.01572 117 3PY 0.00856 0.00012 0.00039 -0.00069 -0.00094 118 3PZ -0.00367 0.00018 0.00005 0.00031 0.00172 119 4XX 0.00015 0.00000 0.00001 0.00001 0.00010 120 4YY -0.00048 -0.00001 -0.00001 0.00002 0.00004 121 4ZZ 0.00063 -0.00001 0.00004 -0.00009 0.00074 122 4XY -0.00021 0.00001 -0.00001 0.00000 -0.00043 123 4XZ 0.00065 -0.00002 -0.00002 0.00005 -0.00006 124 4YZ 0.00038 -0.00004 -0.00002 0.00006 0.00040 125 15 H 1S -0.00219 -0.00001 -0.00002 0.00022 -0.00093 126 2S -0.00406 -0.00010 0.00000 0.00027 0.00558 127 3PX 0.00017 0.00001 0.00000 -0.00001 -0.00017 128 3PY 0.00023 0.00000 0.00000 -0.00002 -0.00003 129 3PZ -0.00001 0.00000 0.00000 0.00000 0.00017 130 16 H 1S 0.00558 0.00020 0.00012 -0.00006 0.00051 131 2S 0.00864 -0.00007 -0.00003 -0.00013 -0.00219 132 3PX -0.00010 0.00000 0.00000 0.00000 0.00015 133 3PY -0.00006 0.00000 0.00000 0.00001 0.00015 134 3PZ -0.00009 -0.00001 0.00000 0.00000 0.00002 135 17 H 1S 0.00397 -0.00007 0.00018 -0.00049 0.00272 136 2S 0.00067 0.00019 0.00023 -0.00064 0.00073 137 3PX 0.00011 0.00001 0.00001 -0.00002 -0.00008 138 3PY -0.00016 0.00002 0.00001 -0.00002 0.00005 139 3PZ 0.00020 0.00000 0.00000 -0.00001 -0.00007 101 102 103 104 105 101 2S 0.09546 102 3PX 0.00271 0.00026 103 3PY -0.00356 -0.00016 0.00035 104 3PZ -0.00139 -0.00007 0.00007 0.00020 105 13 H 1S -0.02617 -0.00217 -0.00463 0.00072 0.20910 106 2S -0.02205 -0.00241 -0.00223 0.00106 0.13572 107 3PX -0.00247 0.00002 -0.00010 0.00005 0.00486 108 3PY 0.00198 0.00010 -0.00034 -0.00006 0.00697 109 3PZ 0.00137 0.00006 -0.00001 0.00013 -0.00181 110 14 C 1S -0.00116 0.00002 0.00000 -0.00006 -0.00688 111 2S 0.00104 -0.00018 0.00004 0.00027 0.01145 112 2PX 0.00127 0.00032 -0.00013 -0.00022 -0.01889 113 2PY 0.00918 0.00063 0.00036 -0.00079 -0.02300 114 2PZ -0.00649 -0.00039 0.00029 0.00026 0.01515 115 3S -0.00901 -0.00117 -0.00027 0.00060 0.04774 116 3PX 0.00892 0.00039 -0.00018 -0.00051 -0.01799 117 3PY 0.00267 0.00059 0.00053 -0.00032 -0.02584 118 3PZ -0.00073 -0.00015 0.00004 0.00009 0.00652 119 4XX -0.00016 0.00001 0.00001 -0.00002 -0.00022 120 4YY 0.00021 -0.00001 -0.00001 0.00003 0.00079 121 4ZZ 0.00026 0.00007 -0.00001 -0.00005 -0.00222 122 4XY -0.00074 -0.00001 0.00000 -0.00001 0.00039 123 4XZ -0.00011 -0.00004 -0.00002 0.00007 0.00124 124 4YZ 0.00062 -0.00001 -0.00003 0.00005 0.00079 125 15 H 1S 0.00558 0.00006 0.00021 -0.00010 0.00272 126 2S 0.00864 0.00006 -0.00010 -0.00009 0.00397 127 3PX 0.00002 0.00000 0.00001 0.00000 -0.00002 128 3PY -0.00014 0.00000 0.00000 0.00001 -0.00051 129 3PZ -0.00005 0.00000 0.00000 0.00000 0.00012 130 16 H 1S -0.00219 -0.00010 0.00003 0.00019 0.00272 131 2S -0.00406 -0.00007 -0.00002 0.00028 0.00397 132 3PX 0.00014 0.00000 0.00000 -0.00001 -0.00047 133 3PY 0.00025 0.00000 0.00000 -0.00002 -0.00023 134 3PZ -0.00002 0.00000 0.00000 0.00000 -0.00002 135 17 H 1S 0.00397 0.00038 -0.00010 -0.00035 -0.01379 136 2S 0.00067 0.00039 0.00011 -0.00058 -0.01800 137 3PX -0.00026 0.00000 0.00001 -0.00001 -0.00030 138 3PY 0.00006 0.00001 0.00001 -0.00003 -0.00052 139 3PZ 0.00009 0.00000 0.00000 0.00000 -0.00008 106 107 108 109 110 106 2S 0.09547 107 3PX 0.00261 0.00025 108 3PY 0.00380 0.00017 0.00038 109 3PZ -0.00084 -0.00005 -0.00004 0.00019 110 14 C 1S -0.00593 0.00008 -0.00003 -0.00031 2.05229 111 2S 0.01102 -0.00012 0.00005 0.00051 -0.05464 112 2PX -0.02567 0.00031 -0.00023 -0.00097 -0.00400 113 2PY -0.03176 0.00017 -0.00026 -0.00138 -0.00612 114 2PZ 0.01957 -0.00017 -0.00008 0.00055 0.00069 115 3S 0.04008 0.00045 0.00079 0.00012 -0.18915 116 3PX -0.01906 -0.00031 -0.00016 -0.00048 0.00658 117 3PY -0.02595 -0.00001 -0.00060 -0.00045 0.01007 118 3PZ 0.00978 -0.00019 0.00001 0.00029 -0.00114 119 4XX -0.00009 -0.00001 -0.00001 0.00001 -0.01488 120 4YY 0.00111 -0.00001 0.00001 0.00005 -0.01532 121 4ZZ -0.00237 0.00001 -0.00002 -0.00006 -0.01456 122 4XY 0.00075 0.00000 0.00000 0.00002 -0.00058 123 4XZ 0.00112 0.00001 0.00001 0.00005 0.00007 124 4YZ 0.00056 0.00000 0.00003 0.00004 0.00010 125 15 H 1S 0.00073 -0.00011 0.00002 -0.00003 -0.05684 126 2S 0.00067 -0.00008 0.00024 -0.00012 -0.01378 127 3PX -0.00030 0.00001 0.00000 -0.00002 -0.00328 128 3PY -0.00060 0.00001 -0.00001 -0.00002 0.00472 129 3PZ 0.00023 0.00000 0.00000 0.00001 0.00125 130 16 H 1S 0.00073 0.00007 -0.00009 0.00002 -0.05684 131 2S 0.00067 0.00028 0.00001 0.00000 -0.01378 132 3PX -0.00049 0.00000 0.00000 -0.00002 0.00459 133 3PY -0.00048 0.00000 0.00000 -0.00003 -0.00014 134 3PZ 0.00017 0.00000 0.00000 0.00001 0.00368 135 17 H 1S -0.01800 0.00013 -0.00008 -0.00058 -0.05684 136 2S -0.01966 0.00008 -0.00025 -0.00077 -0.01378 137 3PX -0.00034 0.00001 -0.00001 -0.00002 0.00201 138 3PY -0.00069 0.00000 -0.00001 -0.00004 0.00050 139 3PZ -0.00028 0.00000 0.00000 -0.00001 -0.00551 111 112 113 114 115 111 2S 0.30131 112 2PX 0.00742 0.40024 113 2PY 0.01136 -0.02140 0.38146 114 2PZ -0.00129 0.00242 0.00371 0.41379 115 3S 0.29760 -0.01023 -0.01565 0.00177 0.32713 116 3PX -0.00783 0.18958 -0.01412 0.00160 -0.02179 117 3PY -0.01198 -0.01412 0.17718 0.00245 -0.03336 118 3PZ 0.00136 0.00160 0.00245 0.19852 0.00378 119 4XX -0.00668 -0.00102 0.00088 0.00890 -0.00583 120 4YY -0.00650 -0.01361 -0.00396 0.00406 -0.00490 121 4ZZ -0.00680 0.01196 -0.00099 -0.01249 -0.00650 122 4XY 0.00022 -0.00037 -0.01662 -0.00348 0.00122 123 4XZ -0.00003 0.01043 -0.00348 0.01291 -0.00014 124 4YZ -0.00004 -0.00348 0.00484 -0.00253 -0.00021 125 15 H 1S 0.10897 -0.15153 0.20875 0.05726 0.10276 126 2S 0.03384 -0.10208 0.15662 0.03970 0.02821 127 3PX 0.00566 0.00383 0.00625 0.00140 0.00526 128 3PY -0.00846 0.00726 -0.00290 -0.00275 -0.00871 129 3PZ -0.00218 0.00147 -0.00247 0.00666 -0.00209 130 16 H 1S 0.10897 0.20447 -0.01136 0.16697 0.10276 131 2S 0.03384 0.15066 0.00035 0.11759 0.02821 132 3PX -0.00817 -0.00215 0.00025 -0.00751 -0.00828 133 3PY 0.00009 -0.00049 0.00788 -0.00077 -0.00034 134 3PZ -0.00645 -0.00704 -0.00019 0.00186 -0.00626 135 17 H 1S 0.10897 0.08765 0.01785 -0.24862 0.10276 136 2S 0.03384 0.06773 0.02109 -0.17747 0.02820 137 3PX -0.00363 0.00540 -0.00030 0.00540 -0.00384 138 3PY -0.00104 -0.00056 0.00756 0.00245 -0.00145 139 3PZ 0.00970 0.00487 0.00158 -0.00537 0.00954 116 117 118 119 120 116 3PX 0.09337 117 3PY -0.00649 0.08767 118 3PZ 0.00074 0.00113 0.09748 119 4XX -0.00016 0.00085 0.00420 0.00052 120 4YY -0.00606 -0.00114 0.00186 0.00035 0.00093 121 4ZZ 0.00588 -0.00022 -0.00601 -0.00002 -0.00029 122 4XY 0.00008 -0.00758 -0.00170 -0.00008 0.00017 123 4XZ 0.00495 -0.00170 0.00620 0.00027 -0.00019 124 4YZ -0.00170 0.00225 -0.00116 -0.00003 0.00005 125 15 H 1S -0.07774 0.09230 0.02834 -0.00013 0.00157 126 2S -0.05055 0.07131 0.01922 0.00055 0.00179 127 3PX 0.00149 0.00252 0.00073 -0.00008 -0.00028 128 3PY 0.00374 -0.00092 -0.00136 0.00007 -0.00008 129 3PZ 0.00082 -0.00102 0.00316 0.00018 0.00008 130 16 H 1S 0.09295 -0.01324 0.08094 0.00111 -0.00721 131 2S 0.06956 -0.00296 0.05624 0.00176 -0.00483 132 3PX -0.00070 0.00060 -0.00363 0.00001 0.00013 133 3PY -0.00030 0.00361 -0.00033 0.00001 -0.00009 134 3PZ -0.00307 0.00038 0.00083 0.00018 0.00037 135 17 H 1S 0.03694 0.00077 -0.11833 -0.00760 -0.00770 136 2S 0.03015 0.00690 -0.08398 -0.00462 -0.00515 137 3PX 0.00269 0.00002 0.00254 0.00017 -0.00007 138 3PY -0.00030 0.00354 0.00114 0.00009 -0.00003 139 3PZ 0.00189 0.00009 -0.00250 -0.00031 -0.00041 121 122 123 124 125 121 4ZZ 0.00105 122 4XY 0.00009 0.00082 123 4XZ -0.00010 0.00002 0.00075 124 4YZ -0.00005 -0.00019 -0.00016 0.00015 125 15 H 1S -0.00868 -0.00891 -0.00377 0.00343 0.20910 126 2S -0.00519 -0.00696 -0.00261 0.00259 0.13572 127 3PX -0.00005 -0.00029 0.00009 0.00004 0.00409 128 3PY 0.00047 0.00010 0.00013 -0.00007 -0.00748 129 3PZ -0.00011 0.00004 0.00026 -0.00008 -0.00167 130 16 H 1S -0.00115 -0.00115 0.01058 -0.00278 -0.01752 131 2S 0.00022 -0.00121 0.00775 -0.00178 -0.02617 132 3PX 0.00033 0.00004 -0.00028 0.00007 -0.00306 133 3PY 0.00000 -0.00033 -0.00009 0.00011 0.00414 134 3PZ -0.00014 0.00000 -0.00012 0.00004 0.00037 135 17 H 1S 0.00805 0.00124 -0.00581 0.00088 -0.01752 136 2S 0.00691 0.00044 -0.00426 0.00053 -0.02618 137 3PX 0.00008 -0.00006 0.00030 -0.00009 -0.00266 138 3PY -0.00007 -0.00035 -0.00001 0.00007 0.00404 139 3PZ 0.00011 -0.00002 -0.00006 0.00001 0.00181 126 127 128 129 130 126 2S 0.09546 127 3PX 0.00232 0.00025 128 3PY -0.00396 -0.00014 0.00042 129 3PZ -0.00093 -0.00004 0.00006 0.00014 130 16 H 1S -0.02617 0.00440 -0.00047 0.00267 0.20910 131 2S -0.02205 0.00250 0.00097 0.00216 0.13572 132 3PX -0.00097 -0.00019 0.00025 -0.00007 -0.00701 133 3PY 0.00312 0.00012 -0.00005 -0.00006 -0.00062 134 3PZ 0.00109 -0.00019 0.00005 0.00005 -0.00509 135 17 H 1S -0.02617 0.00235 0.00004 -0.00460 -0.01752 136 2S -0.02205 0.00105 0.00134 -0.00300 -0.02617 137 3PX -0.00128 0.00000 0.00017 0.00013 0.00357 138 3PY 0.00320 0.00011 -0.00004 0.00000 0.00019 139 3PZ -0.00001 0.00024 -0.00016 -0.00015 0.00373 131 132 133 134 135 131 2S 0.09546 132 3PX -0.00375 0.00038 133 3PY -0.00021 0.00003 0.00017 134 3PZ -0.00280 0.00018 -0.00001 0.00027 135 17 H 1S -0.02617 0.00112 0.00080 -0.00498 0.20910 136 2S -0.02205 0.00200 0.00075 -0.00271 0.13572 137 3PX 0.00314 -0.00002 -0.00002 0.00001 -0.00337 138 3PY 0.00047 0.00000 0.00015 0.00004 -0.00153 139 3PZ 0.00135 -0.00019 0.00004 -0.00032 0.00786 136 137 138 139 136 2S 0.09547 137 3PX -0.00176 0.00019 138 3PY -0.00070 0.00004 0.00017 139 3PZ 0.00428 -0.00012 -0.00004 0.00045 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 2.04479 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 -0.00011 -0.00021 -0.00002 22 2PX 0.00000 -0.00036 -0.00015 -0.00056 -0.00004 23 2PY 0.00001 -0.00072 -0.00056 -0.00082 -0.00008 24 2PZ 0.00000 -0.00005 -0.00004 -0.00008 0.00000 25 3S 0.00002 -0.00058 -0.00064 -0.00126 -0.00009 26 3PX 0.00003 -0.00114 -0.00008 -0.00113 -0.00008 27 3PY 0.00006 -0.00225 -0.00113 -0.00117 -0.00016 28 3PZ 0.00000 -0.00016 -0.00008 -0.00016 0.00000 29 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 30 4YY 0.00000 -0.00003 -0.00003 -0.00001 0.00000 31 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4XY 0.00000 -0.00005 -0.00001 -0.00005 -0.00001 33 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 34 4YZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 35 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S -0.00001 0.00027 0.00010 0.00010 0.00008 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 0.00012 0.00000 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 0.00001 0.00026 0.00000 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 -0.00020 0.00000 -0.00013 52 2PX 0.00001 -0.00068 -0.00074 0.00000 -0.00066 53 2PY 0.00000 0.00000 0.00000 -0.00002 0.00000 54 2PZ 0.00001 -0.00045 -0.00066 0.00000 -0.00027 55 3S 0.00002 -0.00058 -0.00120 0.00000 -0.00079 56 3PX 0.00006 -0.00214 -0.00102 0.00000 -0.00132 57 3PY 0.00000 0.00000 0.00000 -0.00006 0.00000 58 3PZ 0.00004 -0.00141 -0.00132 0.00000 -0.00024 59 4XX 0.00000 -0.00003 -0.00001 0.00000 -0.00003 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 -0.00001 -0.00001 0.00000 0.00001 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 -0.00005 -0.00005 0.00000 -0.00003 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 -0.00001 0.00027 0.00020 0.00003 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 -0.00001 0.00027 0.00020 0.00003 0.00005 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 0.00007 0.00000 0.00022 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 -0.00004 0.00000 -0.00029 82 2PX 0.00000 -0.00013 0.00000 0.00000 -0.00028 83 2PY 0.00000 -0.00001 0.00000 -0.00002 -0.00001 84 2PZ 0.00001 -0.00100 -0.00028 -0.00001 -0.00175 85 3S 0.00002 -0.00058 -0.00022 -0.00001 -0.00176 86 3PX 0.00001 -0.00040 0.00006 0.00000 -0.00055 87 3PY 0.00000 -0.00002 0.00000 -0.00006 -0.00003 88 3PZ 0.00008 -0.00314 -0.00055 -0.00003 -0.00283 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 -0.00007 -0.00002 0.00000 -0.00007 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ 0.00000 -0.00002 0.00000 0.00000 -0.00004 94 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 95 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00001 0.00027 0.00000 0.00000 0.00028 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 0.00007 0.00002 0.00019 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 0.00007 0.00004 0.00017 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 -0.00010 -0.00023 0.00000 112 2PX 0.00000 -0.00034 -0.00012 -0.00057 -0.00001 113 2PY 0.00001 -0.00079 -0.00057 -0.00103 -0.00002 114 2PZ 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 115 3S 0.00002 -0.00058 -0.00059 -0.00139 -0.00002 116 3PX 0.00003 -0.00105 -0.00003 -0.00114 -0.00001 117 3PY 0.00006 -0.00247 -0.00114 -0.00153 -0.00003 118 3PZ 0.00000 -0.00003 -0.00001 -0.00003 -0.00005 119 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 120 4YY 0.00000 -0.00004 -0.00003 -0.00002 0.00000 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4XY 0.00000 -0.00005 -0.00001 -0.00006 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 -0.00001 0.00027 0.00001 0.00027 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 0.00027 0.00016 0.00012 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 -0.00001 0.00027 0.00009 0.00013 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 6 7 8 9 10 6 3S 0.91173 7 3PX 0.00000 0.51055 8 3PY 0.00000 0.00000 0.51055 9 3PZ 0.00000 0.00000 0.00000 0.51056 10 4S 0.19955 0.00000 0.00000 0.00000 0.08834 11 4PX 0.00000 0.05784 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.05784 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.05784 0.00000 14 5XX -0.00853 0.00000 0.00000 0.00000 -0.00120 15 5YY -0.00854 0.00000 0.00000 0.00000 -0.00120 16 5ZZ -0.00853 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 -0.00057 -0.00112 -0.00008 0.00127 21 2S 0.00255 0.00827 0.01624 0.00119 -0.00759 22 2PX 0.00964 0.00372 0.02532 0.00186 0.00312 23 2PY 0.01892 0.02532 0.03037 0.00364 0.00612 24 2PZ 0.00139 0.00186 0.00364 0.00011 0.00045 25 3S -0.00023 0.01464 0.02873 0.00211 -0.01747 26 3PX 0.00934 -0.00218 0.02237 0.00164 0.00270 27 3PY 0.01833 0.02237 0.01641 0.00322 0.00530 28 3PZ 0.00134 0.00164 0.00322 -0.00096 0.00039 29 4XX 0.00016 -0.00029 0.00023 0.00005 0.00019 30 4YY 0.00123 0.00131 0.00028 0.00018 0.00067 31 4ZZ -0.00035 -0.00040 -0.00061 -0.00004 -0.00018 32 4XY 0.00110 0.00025 0.00132 0.00016 0.00014 33 4XZ 0.00008 0.00003 0.00016 0.00012 0.00001 34 4YZ 0.00016 0.00016 0.00018 0.00014 0.00002 35 3 H 1S -0.00046 -0.00047 -0.00062 -0.00020 -0.00215 36 2S -0.00390 -0.00357 -0.00385 -0.00299 -0.00431 37 3PX 0.00001 0.00002 0.00004 0.00003 0.00000 38 3PY 0.00002 0.00005 0.00004 0.00003 0.00003 39 3PZ -0.00001 0.00001 0.00000 0.00000 -0.00004 40 4 H 1S -0.00046 -0.00064 -0.00068 0.00003 -0.00215 41 2S -0.00390 -0.00596 -0.00441 -0.00003 -0.00431 42 3PX 0.00001 0.00005 0.00005 0.00000 -0.00003 43 3PY 0.00002 0.00009 0.00005 0.00000 0.00002 44 3PZ 0.00000 -0.00001 -0.00001 0.00000 -0.00001 45 5 H 1S -0.00046 -0.00014 -0.00112 -0.00004 -0.00215 46 2S -0.00390 -0.00058 -0.00963 -0.00019 -0.00431 47 3PX 0.00001 -0.00001 0.00003 0.00000 0.00002 48 3PY 0.00002 0.00001 0.00017 0.00000 -0.00003 49 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 50 6 C 1S -0.00020 -0.00107 0.00000 -0.00070 0.00127 51 2S 0.00255 0.01548 0.00003 0.01018 -0.00759 52 2PX 0.01805 0.02683 0.00010 0.02973 0.00584 53 2PY 0.00004 0.00010 0.00132 0.00006 0.00001 54 2PZ 0.01186 0.02972 0.00006 0.00792 0.00384 55 3S -0.00023 0.02740 0.00006 0.01802 -0.01747 56 3PX 0.01748 0.01375 0.00008 0.02626 0.00506 57 3PY 0.00004 0.00008 0.00083 0.00006 0.00001 58 3PZ 0.01149 0.02625 0.00006 0.00035 0.00332 59 4XX 0.00111 0.00021 0.00000 0.00132 0.00062 60 4YY -0.00040 -0.00079 0.00000 -0.00040 -0.00024 61 4ZZ 0.00037 0.00076 0.00000 -0.00036 0.00030 62 4XY 0.00000 0.00000 0.00036 0.00001 0.00000 63 4XZ 0.00129 0.00133 0.00001 0.00061 0.00016 64 4YZ 0.00000 0.00001 0.00015 0.00000 0.00000 65 7 H 1S -0.00046 -0.00092 0.00000 -0.00038 -0.00215 66 2S -0.00390 -0.00726 -0.00088 -0.00227 -0.00431 67 3PX 0.00002 0.00010 0.00001 0.00005 -0.00001 68 3PY -0.00001 -0.00001 0.00000 -0.00001 -0.00003 69 3PZ 0.00001 0.00006 0.00000 0.00001 0.00002 70 8 H 1S -0.00046 -0.00093 -0.00003 -0.00033 -0.00215 71 2S -0.00390 -0.00741 -0.00116 -0.00183 -0.00431 72 3PX 0.00002 0.00011 0.00002 0.00004 -0.00001 73 3PY -0.00001 -0.00001 0.00000 0.00000 -0.00003 74 3PZ 0.00001 0.00006 0.00001 0.00000 0.00002 75 9 H 1S -0.00046 -0.00046 0.00000 -0.00083 -0.00215 76 2S -0.00390 -0.00249 -0.00003 -0.00788 -0.00431 77 3PX 0.00002 0.00001 0.00000 0.00008 0.00003 78 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PZ 0.00001 0.00003 0.00000 0.00009 -0.00005 80 10 C 1S -0.00020 -0.00020 -0.00001 -0.00157 0.00127 81 2S 0.00255 0.00289 0.00014 0.02266 -0.00759 82 2PX 0.00337 -0.00075 0.00008 0.01236 0.00109 83 2PY 0.00017 0.00008 0.00118 0.00061 0.00005 84 2PZ 0.02642 0.01236 0.00061 0.06932 0.00854 85 3S -0.00023 0.00512 0.00025 0.04010 -0.01747 86 3PX 0.00327 -0.00278 0.00007 0.01092 0.00095 87 3PY 0.00016 0.00007 0.00064 0.00054 0.00005 88 3PZ 0.02558 0.01092 0.00054 0.04681 0.00740 89 4XX -0.00027 -0.00009 0.00000 -0.00078 -0.00010 90 4YY -0.00039 -0.00018 0.00000 -0.00100 -0.00023 91 4ZZ 0.00247 0.00091 0.00004 0.00262 0.00110 92 4XY 0.00000 0.00000 0.00009 0.00001 0.00000 93 4XZ 0.00054 0.00006 0.00001 0.00107 0.00007 94 4YZ 0.00003 0.00001 0.00040 0.00005 0.00000 95 11 H 1S -0.00046 0.00004 -0.00001 -0.00132 -0.00215 96 2S -0.00390 0.00003 -0.00006 -0.01038 -0.00431 97 3PX 0.00000 0.00000 0.00000 -0.00001 -0.00001 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00003 0.00000 0.00000 0.00024 -0.00001 100 12 H 1S -0.00046 -0.00025 0.00002 -0.00106 -0.00215 101 2S -0.00390 -0.00249 -0.00062 -0.00729 -0.00431 102 3PX 0.00000 0.00000 0.00000 0.00003 -0.00002 103 3PY -0.00001 0.00000 0.00000 -0.00002 -0.00002 104 3PZ 0.00003 0.00005 0.00001 0.00014 0.00003 105 13 H 1S -0.00046 -0.00025 -0.00006 -0.00098 -0.00215 106 2S -0.00390 -0.00240 -0.00151 -0.00649 -0.00431 107 3PX 0.00000 0.00000 0.00001 0.00003 -0.00002 108 3PY -0.00001 0.00000 0.00000 -0.00001 -0.00003 109 3PZ 0.00003 0.00005 0.00002 0.00012 0.00003 110 14 C 1S -0.00020 -0.00053 -0.00123 -0.00002 0.00127 111 2S 0.00255 0.00762 0.01785 0.00023 -0.00759 112 2PX 0.00888 0.00259 0.02564 0.00033 0.00287 113 2PY 0.02081 0.02564 0.03870 0.00077 0.00673 114 2PZ 0.00027 0.00033 0.00077 0.00108 0.00009 115 3S -0.00023 0.01348 0.03159 0.00041 -0.01747 116 3PX 0.00860 -0.00277 0.02265 0.00029 0.00249 117 3PY 0.02015 0.02264 0.02276 0.00068 0.00583 118 3PZ 0.00026 0.00029 0.00068 0.00050 0.00007 119 4XX 0.00010 -0.00028 0.00014 0.00001 0.00015 120 4YY 0.00151 0.00147 0.00067 0.00005 0.00077 121 4ZZ -0.00039 -0.00039 -0.00076 -0.00001 -0.00023 122 4XY 0.00111 0.00019 0.00155 0.00003 0.00014 123 4XZ 0.00001 0.00001 0.00003 0.00017 0.00000 124 4YZ 0.00003 0.00003 0.00005 0.00029 0.00000 125 15 H 1S -0.00046 -0.00011 -0.00118 0.00000 -0.00215 126 2S -0.00390 -0.00045 -0.00996 0.00000 -0.00430 127 3PX 0.00001 -0.00001 0.00003 0.00000 0.00001 128 3PY 0.00002 0.00001 0.00019 0.00000 -0.00003 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 16 H 1S -0.00046 -0.00060 -0.00071 0.00002 -0.00215 131 2S -0.00390 -0.00568 -0.00445 -0.00028 -0.00431 132 3PX 0.00001 0.00004 0.00005 0.00000 -0.00003 133 3PY 0.00003 0.00009 0.00005 0.00000 0.00003 134 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 135 17 H 1S -0.00046 -0.00043 -0.00077 -0.00009 -0.00215 136 2S -0.00390 -0.00335 -0.00506 -0.00199 -0.00431 137 3PX 0.00001 0.00002 0.00005 0.00002 0.00000 138 3PY 0.00003 0.00006 0.00007 0.00003 0.00003 139 3PZ -0.00001 0.00000 -0.00001 0.00000 -0.00004 11 12 13 14 15 11 4PX 0.04359 12 4PY 0.00000 0.04359 13 4PZ 0.00000 0.00000 0.04359 14 5XX 0.00000 0.00000 0.00000 0.00850 15 5YY 0.00000 0.00000 0.00000 -0.00077 0.01394 16 5ZZ 0.00000 0.00000 0.00000 -0.00109 -0.00290 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 0.00033 0.00064 0.00005 0.00000 -0.00007 21 2S -0.00173 -0.00340 -0.00025 0.00005 0.00183 22 2PX 0.00119 0.00676 0.00050 -0.00066 0.00488 23 2PY 0.00676 0.00047 0.00097 0.00119 -0.00007 24 2PZ 0.00050 0.00097 0.00720 0.00020 0.00066 25 3S -0.00614 -0.01205 -0.00088 0.00013 0.00498 26 3PX 0.00267 0.00534 0.00039 -0.00152 0.00546 27 3PY 0.00535 -0.00003 0.00077 0.00218 0.00045 28 3PZ 0.00039 0.00077 0.00930 0.00020 0.00078 29 4XX -0.00006 0.00041 -0.00007 0.00001 -0.00005 30 4YY 0.00012 0.00046 0.00004 -0.00009 0.00017 31 4ZZ 0.00022 -0.00039 0.00005 0.00001 -0.00013 32 4XY -0.00004 0.00001 0.00001 0.00002 -0.00004 33 4XZ 0.00000 0.00001 -0.00006 -0.00001 0.00003 34 4YZ 0.00001 0.00000 0.00007 0.00000 0.00001 35 3 H 1S -0.00048 -0.00315 0.00365 0.00000 -0.00006 36 2S -0.00096 -0.00502 0.00533 -0.00009 -0.00086 37 3PX 0.00000 0.00002 0.00005 0.00000 0.00000 38 3PY 0.00005 0.00000 0.00003 0.00000 0.00000 39 3PZ 0.00000 -0.00006 0.00001 0.00000 0.00000 40 4 H 1S 0.00212 -0.00288 0.00078 0.00013 -0.00005 41 2S 0.00282 -0.00464 0.00118 0.00107 -0.00078 42 3PX 0.00001 -0.00001 0.00002 0.00000 0.00000 43 3PY 0.00009 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 45 5 H 1S -0.00145 0.00172 -0.00025 -0.00002 0.00026 46 2S -0.00223 0.00198 -0.00039 -0.00042 0.00159 47 3PX -0.00002 0.00003 0.00000 0.00000 0.00000 48 3PY -0.00003 0.00008 0.00000 0.00000 0.00001 49 3PZ 0.00000 0.00001 0.00003 0.00000 0.00000 50 6 C 1S 0.00061 0.00000 0.00040 -0.00006 0.00000 51 2S -0.00324 -0.00001 -0.00213 0.00160 -0.00036 52 2PX 0.00027 0.00003 0.00794 -0.00010 -0.00094 53 2PY 0.00003 0.00866 0.00002 0.00001 0.00000 54 2PZ 0.00794 0.00002 0.00044 0.00482 -0.00040 55 3S -0.01149 -0.00002 -0.00756 0.00444 -0.00305 56 3PX 0.00001 0.00002 0.00627 0.00007 -0.00332 57 3PY 0.00002 0.01077 0.00001 0.00002 -0.00001 58 3PZ 0.00627 0.00001 0.00156 0.00601 -0.00200 59 4XX 0.00018 0.00000 0.00047 0.00001 0.00000 60 4YY 0.00026 0.00000 -0.00041 0.00001 0.00003 61 4ZZ 0.00002 0.00000 0.00027 -0.00018 -0.00002 62 4XY 0.00000 -0.00008 0.00000 0.00000 0.00000 63 4XZ 0.00003 0.00000 0.00000 0.00016 -0.00003 64 4YZ 0.00000 0.00009 0.00000 0.00000 0.00000 65 7 H 1S -0.00038 0.00242 -0.00203 0.00008 0.00001 66 2S -0.00104 0.00361 -0.00322 0.00027 0.00044 67 3PX 0.00001 0.00005 0.00001 0.00000 0.00000 68 3PY -0.00002 -0.00001 -0.00003 0.00000 0.00000 69 3PZ 0.00006 0.00000 0.00000 0.00000 0.00000 70 8 H 1S -0.00023 0.00239 -0.00214 0.00009 0.00001 71 2S -0.00082 0.00353 -0.00336 0.00035 0.00046 72 3PX 0.00002 0.00006 0.00000 0.00000 0.00000 73 3PY -0.00001 0.00000 -0.00003 0.00000 0.00000 74 3PZ 0.00006 0.00000 0.00000 0.00000 0.00000 75 9 H 1S -0.00329 0.00002 0.00328 -0.00005 0.00000 76 2S -0.00513 0.00003 0.00445 -0.00086 -0.00012 77 3PX -0.00001 0.00000 0.00007 0.00000 0.00000 78 3PY 0.00000 0.00004 0.00000 0.00000 0.00000 79 3PZ -0.00006 0.00000 0.00006 0.00000 0.00000 80 10 C 1S 0.00011 0.00001 0.00090 0.00001 0.00000 81 2S -0.00061 -0.00003 -0.00474 -0.00039 -0.00037 82 2PX 0.00530 0.00002 0.00330 0.00009 -0.00024 83 2PY 0.00002 0.00852 0.00016 -0.00001 0.00002 84 2PZ 0.00330 0.00016 0.00454 -0.00111 -0.00110 85 3S -0.00215 -0.00011 -0.01682 -0.00216 -0.00302 86 3PX 0.00735 0.00002 0.00261 -0.00065 -0.00066 87 3PY 0.00002 0.01063 0.00013 -0.00002 -0.00003 88 3PZ 0.00261 0.00013 0.00148 -0.00252 -0.00454 89 4XX -0.00017 0.00000 0.00020 0.00000 0.00001 90 4YY 0.00021 0.00000 -0.00037 0.00001 0.00003 91 4ZZ 0.00012 0.00001 0.00084 -0.00005 -0.00006 92 4XY 0.00000 -0.00006 0.00000 0.00000 0.00000 93 4XZ -0.00006 0.00000 0.00002 0.00001 0.00000 94 4YZ 0.00000 0.00007 0.00000 0.00000 0.00000 95 11 H 1S 0.00081 -0.00001 -0.00078 -0.00001 0.00000 96 2S 0.00122 -0.00002 -0.00185 0.00001 -0.00013 97 3PX -0.00002 0.00000 -0.00002 0.00000 0.00000 98 3PY 0.00000 0.00004 0.00000 0.00000 0.00000 99 3PZ 0.00002 0.00000 0.00008 0.00000 0.00000 100 12 H 1S 0.00126 0.00208 -0.00333 0.00002 0.00000 101 2S 0.00175 0.00310 -0.00551 0.00032 0.00033 102 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 103 3PY 0.00001 -0.00001 -0.00004 0.00000 0.00000 104 3PZ 0.00006 0.00002 0.00003 0.00000 0.00000 105 13 H 1S 0.00115 0.00271 -0.00384 0.00002 0.00002 106 2S 0.00158 0.00399 -0.00622 0.00028 0.00059 107 3PX 0.00000 0.00003 -0.00001 0.00000 0.00000 108 3PY 0.00001 0.00000 -0.00005 0.00000 0.00000 109 3PZ 0.00005 0.00004 0.00003 0.00000 0.00000 110 14 C 1S 0.00030 0.00071 0.00001 0.00000 -0.00009 111 2S -0.00159 -0.00374 -0.00005 -0.00004 0.00236 112 2PX 0.00154 0.00685 0.00009 -0.00056 0.00548 113 2PY 0.00685 0.00110 0.00021 0.00096 0.00100 114 2PZ 0.00009 0.00021 0.00840 0.00006 0.00018 115 3S -0.00565 -0.01325 -0.00017 -0.00020 0.00618 116 3PX 0.00312 0.00541 0.00007 -0.00148 0.00597 117 3PY 0.00541 0.00004 0.00016 0.00180 0.00167 118 3PZ 0.00007 0.00016 0.01051 0.00004 0.00018 119 4XX -0.00008 0.00037 -0.00004 0.00000 -0.00007 120 4YY 0.00018 0.00053 0.00000 -0.00008 0.00021 121 4ZZ 0.00017 -0.00037 0.00004 0.00001 -0.00012 122 4XY -0.00004 0.00002 0.00001 0.00001 0.00000 123 4XZ 0.00000 0.00001 -0.00005 0.00000 0.00002 124 4YZ 0.00001 0.00000 0.00007 0.00000 -0.00001 125 15 H 1S -0.00124 0.00119 0.00006 -0.00001 0.00025 126 2S -0.00190 0.00116 0.00009 -0.00038 0.00139 127 3PX -0.00002 0.00003 0.00000 0.00000 0.00000 128 3PY -0.00002 0.00008 0.00000 0.00000 0.00002 129 3PZ 0.00000 0.00000 0.00003 0.00000 0.00000 130 16 H 1S 0.00218 -0.00337 0.00120 0.00012 -0.00006 131 2S 0.00293 -0.00538 0.00180 0.00104 -0.00093 132 3PX 0.00001 -0.00002 0.00003 0.00000 0.00000 133 3PY 0.00009 0.00001 0.00000 0.00000 0.00000 134 3PZ 0.00000 -0.00002 0.00001 0.00000 0.00000 135 17 H 1S -0.00039 -0.00305 0.00346 0.00000 -0.00005 136 2S -0.00081 -0.00495 0.00510 -0.00008 -0.00083 137 3PX 0.00000 0.00003 0.00004 0.00000 0.00000 138 3PY 0.00006 0.00001 0.00004 0.00000 0.00000 139 3PZ -0.00001 -0.00005 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.01489 17 5XY 0.00000 0.01487 18 5XZ 0.00000 0.00000 0.01360 19 5YZ 0.00000 0.00000 0.00000 0.00635 20 2 C 1S 0.00001 -0.00014 -0.00001 -0.00002 2.05229 21 2S -0.00039 0.00289 0.00021 0.00042 -0.01197 22 2PX -0.00057 0.00091 0.00015 0.00076 0.00000 23 2PY -0.00070 0.00611 0.00076 0.00083 0.00000 24 2PZ 0.00015 0.00076 0.00061 0.00075 0.00000 25 3S -0.00271 0.00372 0.00027 0.00053 -0.03485 26 3PX -0.00149 -0.00002 0.00000 0.00043 0.00000 27 3PY -0.00265 0.00203 0.00043 0.00029 0.00000 28 3PZ -0.00029 0.00043 0.00067 0.00118 0.00000 29 4XX 0.00000 -0.00001 -0.00002 -0.00003 -0.00118 30 4YY -0.00005 -0.00007 0.00001 0.00001 -0.00121 31 4ZZ 0.00003 -0.00006 0.00000 0.00000 -0.00116 32 4XY -0.00002 0.00023 0.00001 0.00005 0.00000 33 4XZ -0.00001 0.00000 -0.00003 -0.00003 0.00000 34 4YZ 0.00000 0.00005 -0.00001 0.00001 0.00000 35 3 H 1S 0.00007 -0.00001 0.00011 0.00008 -0.00183 36 2S 0.00108 -0.00019 0.00047 0.00020 -0.00127 37 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00023 40 4 H 1S 0.00000 0.00008 0.00002 0.00002 -0.00183 41 2S 0.00001 0.00007 0.00016 0.00008 -0.00127 42 3PX 0.00000 0.00001 0.00000 0.00000 -0.00016 43 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 44 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00010 45 5 H 1S 0.00000 -0.00004 0.00000 0.00000 -0.00183 46 2S -0.00018 -0.00033 -0.00001 -0.00004 -0.00127 47 3PX 0.00000 0.00000 0.00000 0.00000 -0.00008 48 3PY 0.00000 0.00000 0.00000 0.00000 -0.00019 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 C 1S -0.00001 0.00000 -0.00016 0.00000 0.00000 51 2S 0.00035 0.00001 0.00340 0.00001 0.00000 52 2PX 0.00296 0.00002 0.00590 0.00003 0.00000 53 2PY 0.00000 0.00190 0.00003 0.00079 0.00000 54 2PZ -0.00109 0.00003 0.00274 0.00000 0.00000 55 3S 0.00113 0.00001 0.00436 0.00001 0.00000 56 3PX 0.00391 0.00001 0.00206 0.00001 0.00001 57 3PY 0.00001 0.00185 0.00002 0.00111 0.00001 58 3PZ -0.00159 0.00002 0.00039 0.00000 0.00000 59 4XX -0.00008 0.00000 0.00010 0.00000 0.00000 60 4YY -0.00006 0.00000 -0.00010 0.00000 0.00000 61 4ZZ 0.00008 0.00000 -0.00005 0.00000 0.00000 62 4XY 0.00000 -0.00014 0.00000 -0.00002 0.00000 63 4XZ -0.00004 0.00000 0.00026 0.00000 0.00000 64 4YZ 0.00000 0.00003 0.00000 0.00002 0.00000 65 7 H 1S -0.00003 0.00012 -0.00001 0.00003 0.00000 66 2S -0.00055 0.00059 -0.00023 0.00010 0.00000 67 3PX 0.00000 0.00000 0.00001 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 -0.00003 0.00013 -0.00002 0.00002 0.00000 71 2S -0.00057 0.00063 -0.00030 0.00004 0.00000 72 3PX 0.00000 0.00000 0.00001 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 0.00025 0.00000 0.00000 0.00000 0.00000 76 2S 0.00193 0.00000 -0.00035 0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 80 10 C 1S -0.00018 0.00000 -0.00007 0.00000 0.00000 81 2S 0.00426 0.00001 0.00141 0.00007 0.00000 82 2PX 0.00348 0.00000 0.00031 0.00005 0.00000 83 2PY 0.00016 0.00046 0.00005 0.00208 0.00000 84 2PZ 0.00718 0.00005 0.00499 0.00023 0.00000 85 3S 0.01017 0.00001 0.00181 0.00009 0.00000 86 3PX 0.00347 0.00000 0.00076 0.00003 0.00001 87 3PY 0.00017 0.00037 0.00003 0.00248 0.00001 88 3PZ 0.00755 0.00003 0.00202 0.00010 0.00001 89 4XX -0.00008 0.00000 -0.00001 0.00000 0.00000 90 4YY -0.00016 0.00000 0.00001 0.00000 0.00000 91 4ZZ 0.00035 0.00000 0.00002 0.00001 0.00000 92 4XY 0.00000 0.00000 0.00000 -0.00006 0.00000 93 4XZ 0.00004 0.00000 -0.00003 0.00000 0.00000 94 4YZ 0.00001 -0.00003 0.00000 -0.00002 0.00000 95 11 H 1S 0.00016 0.00000 0.00004 0.00000 0.00000 96 2S 0.00049 0.00000 0.00024 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 0.00002 0.00000 0.00000 0.00000 0.00000 100 12 H 1S -0.00004 0.00004 0.00009 0.00009 0.00000 101 2S -0.00089 0.00022 0.00024 0.00039 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 0.00001 0.00000 0.00001 0.00000 0.00000 105 13 H 1S -0.00007 0.00006 0.00006 0.00011 0.00000 106 2S -0.00109 0.00032 0.00012 0.00039 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 0.00001 0.00000 0.00000 110 14 C 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 111 2S -0.00037 0.00293 0.00004 0.00009 0.00000 112 2PX -0.00049 0.00067 0.00004 0.00011 0.00000 113 2PY -0.00083 0.00717 0.00011 0.00024 0.00000 114 2PZ 0.00005 0.00011 0.00089 0.00151 0.00000 115 3S -0.00299 0.00376 0.00005 0.00011 0.00000 116 3PX -0.00160 -0.00010 0.00000 0.00008 0.00000 117 3PY -0.00350 0.00257 0.00008 0.00008 0.00002 118 3PZ -0.00006 0.00008 0.00086 0.00188 0.00000 119 4XX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 120 4YY -0.00004 -0.00003 0.00001 -0.00001 0.00000 121 4ZZ 0.00003 -0.00005 0.00000 0.00000 0.00000 122 4XY -0.00002 0.00023 0.00000 0.00002 0.00000 123 4XZ 0.00000 0.00000 -0.00003 -0.00005 0.00000 124 4YZ 0.00000 0.00002 -0.00002 0.00000 0.00000 125 15 H 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 126 2S -0.00012 -0.00030 0.00000 0.00002 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 0.00007 0.00004 0.00003 0.00000 131 2S 0.00012 0.00000 0.00026 0.00011 0.00000 132 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 17 H 1S 0.00004 0.00001 0.00009 0.00011 0.00000 136 2S 0.00085 -0.00012 0.00040 0.00039 0.00000 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 0.30131 22 2PX 0.00000 0.39904 23 2PY 0.00000 0.00000 0.38442 24 2PZ 0.00000 0.00000 0.00000 0.41203 25 3S 0.24173 0.00000 0.00000 0.00000 0.32713 26 3PX 0.00000 0.10756 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.10206 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.11245 0.00000 29 4XX -0.00473 0.00000 0.00000 0.00000 -0.00364 30 4YY -0.00464 0.00000 0.00000 0.00000 -0.00318 31 4ZZ -0.00482 0.00000 0.00000 0.00000 -0.00404 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 0.01092 0.00053 0.08557 0.03861 36 2S 0.01606 0.00613 0.00013 0.04449 0.01983 37 3PX 0.00036 0.00049 0.00001 0.00088 0.00023 38 3PY 0.00001 0.00000 0.00116 -0.00001 0.00000 39 3PZ 0.00266 0.00080 0.00002 0.00170 0.00156 40 4 H 1S 0.02960 0.05845 0.00012 0.03845 0.03861 41 2S 0.01606 0.03121 0.00015 0.01939 0.01983 42 3PX 0.00185 0.00035 0.00001 0.00188 0.00112 43 3PY 0.00001 0.00002 0.00115 0.00002 0.00001 44 3PZ 0.00117 0.00173 0.00001 -0.00011 0.00067 45 5 H 1S 0.02960 0.02876 0.06740 0.00086 0.03861 46 2S 0.01606 0.01395 0.03641 0.00039 0.01983 47 3PX 0.00085 0.00001 0.00143 0.00001 0.00047 48 3PY 0.00216 0.00166 0.00080 0.00005 0.00131 49 3PZ 0.00002 0.00001 0.00004 0.00105 0.00001 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 -0.00001 0.00000 0.00000 -0.00016 52 2PX -0.00001 -0.00005 -0.00003 0.00000 -0.00090 53 2PY 0.00000 -0.00002 0.00000 0.00000 -0.00061 54 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00003 55 3S -0.00016 -0.00110 -0.00015 -0.00022 -0.00138 56 3PX -0.00036 -0.00119 -0.00089 -0.00037 -0.00311 57 3PY -0.00016 -0.00055 0.00000 0.00010 -0.00198 58 3PZ -0.00002 -0.00052 0.00001 0.00000 0.00005 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00003 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00004 63 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00009 66 2S 0.00001 -0.00007 -0.00002 -0.00001 -0.00047 67 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00004 0.00003 0.00000 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 -0.00010 -0.00002 0.00002 -0.00047 77 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 -0.00001 -0.00016 82 2PX -0.00001 -0.00001 -0.00001 -0.00002 -0.00053 83 2PY 0.00000 -0.00001 0.00000 -0.00001 -0.00051 84 2PZ -0.00001 -0.00002 -0.00002 -0.00003 -0.00044 85 3S -0.00016 -0.00038 -0.00006 -0.00104 -0.00138 86 3PX -0.00017 0.00008 -0.00040 -0.00070 -0.00177 87 3PY -0.00013 -0.00030 0.00000 0.00008 -0.00166 88 3PZ -0.00025 -0.00094 -0.00024 -0.00099 -0.00162 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00003 91 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00002 93 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00004 -0.00002 -0.00005 -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 0.00003 0.00003 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 -0.00002 -0.00001 -0.00008 -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 -0.00002 0.00000 -0.00016 112 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 113 2PY -0.00002 0.00000 -0.00011 0.00000 -0.00144 114 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 115 3S -0.00016 0.00001 -0.00149 0.00001 -0.00138 116 3PX 0.00000 0.00005 0.00002 0.00000 -0.00003 117 3PY -0.00054 0.00000 -0.00323 -0.00003 -0.00494 118 3PZ 0.00000 0.00000 0.00000 -0.00023 -0.00007 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00000 0.00001 0.00000 0.00005 121 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00002 126 2S 0.00001 0.00000 0.00007 0.00000 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 0.00001 -0.00013 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 -0.00001 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 -0.00013 0.00002 -0.00047 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.09300 27 3PY 0.00000 0.08857 28 3PZ 0.00000 0.00000 0.09695 29 4XX 0.00000 0.00000 0.00000 0.00052 30 4YY 0.00000 0.00000 0.00000 0.00011 0.00090 31 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00009 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 0.00641 0.00062 0.05654 -0.00117 -0.00084 36 2S 0.00597 0.00025 0.04597 -0.00166 -0.00166 37 3PX 0.00047 0.00000 0.00020 0.00001 0.00000 38 3PY 0.00000 0.00072 0.00000 0.00000 0.00000 39 3PZ 0.00015 0.00001 0.00005 -0.00006 -0.00004 40 4 H 1S 0.03716 -0.00008 0.02649 0.00035 -0.00091 41 2S 0.03159 0.00008 0.02052 0.00069 -0.00181 42 3PX -0.00003 0.00000 0.00046 0.00000 -0.00001 43 3PY 0.00001 0.00073 0.00000 0.00000 0.00000 44 3PZ 0.00037 0.00000 0.00009 -0.00006 -0.00003 45 5 H 1S 0.02079 0.04210 0.00068 -0.00012 0.00094 46 2S 0.01522 0.03652 0.00045 0.00008 0.00108 47 3PX 0.00022 0.00029 0.00000 0.00000 -0.00008 48 3PY 0.00043 -0.00003 0.00001 -0.00003 0.00002 49 3PZ 0.00000 0.00001 0.00069 0.00000 0.00000 50 6 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 51 2S -0.00038 -0.00012 -0.00005 0.00000 0.00000 52 2PX -0.00091 -0.00121 -0.00014 0.00000 0.00000 53 2PY -0.00087 -0.00016 0.00015 0.00000 0.00000 54 2PZ -0.00029 0.00006 -0.00003 0.00000 0.00000 55 3S -0.00371 -0.00063 -0.00070 0.00004 -0.00002 56 3PX -0.00227 -0.00354 -0.00094 0.00010 -0.00004 57 3PY -0.00225 -0.00009 0.00061 0.00002 -0.00001 58 3PZ -0.00150 0.00027 -0.00017 0.00001 -0.00001 59 4XX 0.00003 0.00001 0.00000 0.00000 0.00000 60 4YY 0.00004 0.00002 0.00001 0.00000 0.00000 61 4ZZ -0.00002 -0.00003 0.00000 0.00000 0.00000 62 4XY 0.00007 0.00002 0.00000 0.00000 0.00000 63 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S -0.00025 0.00001 0.00004 0.00000 0.00000 66 2S -0.00098 -0.00005 0.00010 0.00000 0.00000 67 3PX -0.00001 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 0.00003 0.00003 0.00000 0.00000 0.00000 71 2S 0.00059 0.00048 -0.00001 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 0.00003 -0.00014 -0.00009 0.00000 0.00000 76 2S -0.00016 -0.00053 -0.00023 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 0.00001 0.00000 0.00002 0.00000 0.00000 81 2S -0.00016 -0.00009 -0.00030 0.00000 0.00000 82 2PX 0.00001 -0.00061 -0.00056 0.00000 0.00000 83 2PY -0.00051 -0.00008 -0.00006 0.00000 0.00000 84 2PZ -0.00081 -0.00038 -0.00042 0.00000 0.00000 85 3S -0.00132 -0.00031 -0.00342 -0.00001 -0.00002 86 3PX 0.00032 -0.00185 -0.00199 0.00000 -0.00001 87 3PY -0.00146 -0.00001 0.00051 0.00001 0.00000 88 3PZ -0.00292 -0.00072 -0.00175 -0.00002 -0.00005 89 4XX 0.00001 0.00000 0.00002 0.00000 0.00000 90 4YY 0.00001 0.00002 0.00004 0.00000 0.00000 91 4ZZ -0.00002 -0.00003 -0.00002 0.00000 0.00000 92 4XY 0.00002 0.00001 0.00002 0.00000 0.00000 93 4XZ 0.00000 0.00002 0.00001 0.00000 0.00000 94 4YZ 0.00002 0.00001 0.00002 0.00000 0.00000 95 11 H 1S 0.00003 -0.00010 -0.00013 0.00000 0.00000 96 2S 0.00001 -0.00040 -0.00054 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 -0.00001 -0.00001 0.00000 0.00000 100 12 H 1S 0.00002 0.00003 0.00001 0.00000 0.00000 101 2S 0.00037 0.00043 0.00026 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 -0.00023 0.00000 0.00003 0.00000 0.00000 106 2S -0.00079 -0.00004 -0.00010 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 0.00002 0.00000 0.00000 0.00000 111 2S 0.00000 -0.00055 0.00000 0.00000 0.00000 112 2PX 0.00006 0.00000 0.00000 0.00000 0.00000 113 2PY -0.00002 -0.00314 -0.00006 0.00000 0.00001 114 2PZ 0.00000 -0.00003 -0.00022 0.00000 0.00000 115 3S 0.00003 -0.00508 0.00001 0.00000 0.00006 116 3PX 0.00043 0.00003 0.00000 0.00000 0.00000 117 3PY -0.00003 -0.00857 -0.00015 -0.00002 0.00020 118 3PZ 0.00000 -0.00005 -0.00153 0.00000 0.00000 119 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 120 4YY 0.00000 0.00017 0.00000 0.00000 0.00000 121 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 122 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 125 15 H 1S 0.00001 0.00005 0.00000 0.00000 0.00000 126 2S 0.00007 0.00097 0.00002 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 -0.00011 -0.00009 0.00000 0.00000 131 2S 0.00004 -0.00072 -0.00024 0.00000 -0.00001 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 17 H 1S 0.00002 -0.00015 -0.00006 0.00000 0.00000 136 2S 0.00006 -0.00084 -0.00014 0.00000 -0.00001 137 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4ZZ 0.00103 32 4XY 0.00000 0.00083 33 4XZ 0.00000 0.00000 0.00074 34 4YZ 0.00000 0.00000 0.00000 0.00018 35 3 H 1S 0.00308 0.00000 0.00109 0.00014 0.20910 36 2S 0.00274 0.00000 0.00019 0.00002 0.08934 37 3PX -0.00002 0.00000 -0.00004 0.00000 0.00000 38 3PY 0.00000 -0.00003 0.00000 -0.00002 0.00000 39 3PZ 0.00004 0.00000 0.00001 0.00000 0.00000 40 4 H 1S -0.00013 0.00000 0.00301 -0.00003 -0.00032 41 2S 0.00023 0.00000 0.00053 0.00000 -0.00390 42 3PX -0.00009 0.00000 0.00007 0.00000 -0.00001 43 3PY 0.00000 -0.00008 0.00000 0.00002 0.00000 44 3PZ 0.00000 0.00000 0.00001 0.00000 0.00010 45 5 H 1S -0.00111 0.00244 0.00007 0.00007 -0.00032 46 2S -0.00200 0.00046 0.00001 0.00001 -0.00390 47 3PX 0.00000 0.00001 0.00000 0.00000 0.00003 48 3PY -0.00005 0.00003 0.00001 0.00000 0.00001 49 3PZ 0.00000 0.00000 -0.00003 -0.00003 0.00006 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 0.00002 0.00000 -0.00009 56 3PX 0.00000 0.00000 0.00004 0.00001 -0.00025 57 3PY 0.00002 0.00000 0.00001 0.00000 0.00006 58 3PZ 0.00000 0.00001 -0.00001 0.00000 -0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00001 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 0.00000 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 0.00006 0.00000 0.00002 -0.00001 0.00002 86 3PX 0.00004 -0.00001 0.00002 0.00000 0.00001 87 3PY 0.00003 0.00000 0.00000 0.00000 0.00000 88 3PZ 0.00009 0.00000 0.00004 0.00001 0.00005 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 -0.00009 116 3PX 0.00000 -0.00001 0.00000 0.00000 0.00002 117 3PY -0.00003 0.00000 0.00000 0.00000 -0.00011 118 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00010 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 -0.00001 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 36 37 38 39 40 36 2S 0.09546 37 3PX 0.00000 0.00019 38 3PY 0.00000 0.00000 0.00017 39 3PZ 0.00000 0.00000 0.00000 0.00045 40 4 H 1S -0.00390 0.00002 0.00000 0.00007 0.20910 41 2S -0.00885 0.00009 0.00000 0.00012 0.08934 42 3PX -0.00005 0.00000 0.00000 0.00000 0.00000 43 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PZ 0.00027 0.00000 0.00000 0.00001 0.00000 45 5 H 1S -0.00390 0.00003 0.00005 0.00002 -0.00032 46 2S -0.00885 0.00006 0.00018 -0.00003 -0.00390 47 3PX 0.00006 0.00000 0.00000 0.00000 0.00007 48 3PY -0.00005 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00020 0.00000 0.00000 0.00000 0.00002 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 -0.00007 0.00000 0.00000 0.00000 0.00000 53 2PY -0.00004 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 55 3S -0.00047 -0.00001 0.00000 0.00000 0.00002 56 3PX -0.00102 -0.00001 0.00000 0.00000 0.00004 57 3PY 0.00009 0.00000 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 59 4XX -0.00001 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 -0.00001 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 0.00002 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00005 0.00000 0.00000 0.00000 0.00000 85 3S 0.00044 0.00000 0.00000 0.00000 -0.00009 86 3PX 0.00024 0.00000 0.00000 0.00000 -0.00023 87 3PY 0.00004 0.00000 0.00000 0.00000 0.00006 88 3PZ 0.00079 0.00000 0.00000 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PY -0.00013 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 0.00007 0.00000 0.00000 0.00000 0.00000 117 3PY -0.00073 0.00000 -0.00001 0.00000 -0.00015 118 3PZ -0.00026 0.00000 0.00000 0.00000 -0.00004 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 0.00000 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 41 42 43 44 45 41 2S 0.09547 42 3PX 0.00000 0.00038 43 3PY 0.00000 0.00000 0.00017 44 3PZ 0.00000 0.00000 0.00000 0.00027 45 5 H 1S -0.00390 0.00005 0.00004 0.00000 0.20910 46 2S -0.00885 0.00007 0.00016 -0.00002 0.08934 47 3PX 0.00021 0.00000 0.00000 0.00000 0.00000 48 3PY -0.00006 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00007 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 0.00005 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 55 3S 0.00044 0.00000 0.00000 0.00000 -0.00009 56 3PX 0.00076 0.00000 0.00000 0.00000 0.00001 57 3PY 0.00009 0.00000 0.00000 0.00000 -0.00014 58 3PZ 0.00021 0.00000 0.00000 0.00000 -0.00007 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 -0.00003 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 0.00001 0.00000 0.00000 0.00000 0.00000 82 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 83 2PY -0.00004 0.00000 0.00000 0.00000 0.00000 84 2PZ -0.00006 0.00000 0.00000 0.00000 0.00000 85 3S -0.00047 0.00000 0.00000 0.00000 -0.00009 86 3PX -0.00077 0.00000 0.00000 0.00000 0.00006 87 3PY 0.00011 0.00000 0.00000 0.00000 -0.00010 88 3PZ -0.00026 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 -0.00001 0.00000 0.00000 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 11 H 1S 0.00006 0.00000 0.00000 0.00000 0.00000 96 2S 0.00067 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 -0.00001 0.00000 0.00000 0.00000 0.00000 106 2S -0.00013 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 0.00001 0.00000 0.00000 0.00000 0.00000 112 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 113 2PY -0.00013 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 115 3S -0.00047 0.00000 -0.00001 0.00000 0.00002 116 3PX 0.00004 0.00000 0.00000 0.00000 0.00000 117 3PY -0.00086 0.00000 -0.00001 0.00000 0.00006 118 3PZ -0.00011 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 46 47 48 49 50 46 2S 0.09547 47 3PX 0.00000 0.00025 48 3PY 0.00000 0.00000 0.00044 49 3PZ 0.00000 0.00000 0.00000 0.00013 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 -0.00009 0.00000 0.00000 0.00000 0.00000 53 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00047 0.00000 0.00000 0.00000 -0.03485 56 3PX -0.00022 0.00000 0.00000 0.00000 0.00000 57 3PY -0.00046 0.00000 0.00000 0.00000 0.00000 58 3PZ -0.00025 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00120 60 4YY 0.00001 0.00000 0.00000 0.00000 -0.00115 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00119 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 -0.00183 66 2S 0.00067 0.00000 0.00000 0.00000 -0.00127 67 3PX 0.00000 0.00000 0.00000 0.00000 -0.00008 68 3PY 0.00000 0.00000 0.00000 0.00000 -0.00018 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00183 71 2S 0.00000 0.00000 0.00000 0.00000 -0.00127 72 3PX 0.00000 0.00000 0.00000 0.00000 -0.00009 73 3PY 0.00000 0.00000 0.00000 0.00000 -0.00017 74 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 75 9 H 1S -0.00001 0.00000 0.00000 0.00000 -0.00183 76 2S -0.00013 0.00000 0.00000 0.00000 -0.00127 77 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 78 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00024 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 -0.00001 0.00000 0.00000 0.00000 0.00000 84 2PZ -0.00006 0.00000 0.00000 0.00000 0.00000 85 3S -0.00047 0.00000 0.00000 0.00000 0.00000 86 3PX 0.00006 0.00000 0.00000 0.00000 0.00000 87 3PY -0.00032 0.00000 0.00000 0.00000 0.00000 88 3PZ -0.00067 0.00000 -0.00001 0.00000 0.00002 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 -0.00001 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 -0.00001 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 0.00007 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S 0.00044 0.00000 0.00000 0.00000 0.00000 116 3PX 0.00006 0.00000 0.00000 0.00000 0.00002 117 3PY 0.00101 0.00000 0.00000 0.00000 0.00000 118 3PZ 0.00000 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 -0.00003 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 51 52 53 54 55 51 2S 0.30131 52 2PX 0.00000 0.38580 53 2PY 0.00000 0.00000 0.41415 54 2PZ 0.00000 0.00000 0.00000 0.39554 55 3S 0.24173 0.00000 0.00000 0.00000 0.32713 56 3PX 0.00000 0.10258 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.11324 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.10624 0.00000 59 4XX -0.00465 0.00000 0.00000 0.00000 -0.00322 60 4YY -0.00483 0.00000 0.00000 0.00000 -0.00411 61 4ZZ -0.00471 0.00000 0.00000 0.00000 -0.00353 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 0.02875 0.06740 0.00086 0.03861 66 2S 0.01606 0.01591 0.03454 0.00029 0.01983 67 3PX 0.00094 -0.00001 0.00178 0.00002 0.00058 68 3PY 0.00207 0.00161 0.00049 0.00002 0.00120 69 3PZ 0.00002 0.00001 0.00000 0.00111 0.00001 70 8 H 1S 0.02960 0.03122 0.06131 0.00449 0.03861 71 2S 0.01606 0.01723 0.03157 0.00195 0.01983 72 3PX 0.00102 -0.00003 0.00175 0.00013 0.00063 73 3PY 0.00189 0.00159 0.00029 0.00017 0.00110 74 3PZ 0.00012 0.00010 0.00012 0.00093 0.00006 75 9 H 1S 0.02960 0.01091 0.00054 0.08557 0.03861 76 2S 0.01606 0.00492 0.00028 0.04554 0.01983 77 3PX 0.00030 0.00066 0.00000 0.00057 0.00015 78 3PY 0.00002 0.00000 0.00106 0.00004 0.00001 79 3PZ 0.00271 0.00073 0.00004 0.00196 0.00162 80 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 -0.00002 -0.00017 82 2PX 0.00000 0.00000 0.00000 0.00000 -0.00028 83 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 84 2PZ -0.00002 -0.00001 0.00000 -0.00010 -0.00118 85 3S -0.00017 0.00007 -0.00001 -0.00153 -0.00138 86 3PX -0.00006 0.00002 0.00000 0.00015 -0.00089 87 3PY 0.00000 0.00000 -0.00025 -0.00003 -0.00002 88 3PZ -0.00049 -0.00018 -0.00003 -0.00310 -0.00413 89 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 90 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00002 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 96 2S 0.00001 0.00002 0.00000 0.00006 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 0.00000 0.00002 -0.00012 -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 -0.00001 105 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00009 106 2S 0.00001 0.00000 0.00002 -0.00013 -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 -0.00001 0.00000 0.00000 -0.00016 112 2PX -0.00001 -0.00004 -0.00002 -0.00001 -0.00107 113 2PY 0.00000 -0.00003 0.00000 0.00000 -0.00010 114 2PZ 0.00000 -0.00001 0.00000 0.00000 -0.00030 115 3S -0.00016 -0.00085 -0.00060 -0.00002 -0.00138 116 3PX -0.00037 -0.00080 -0.00074 -0.00045 -0.00363 117 3PY -0.00011 -0.00109 -0.00017 0.00002 -0.00046 118 3PZ -0.00007 -0.00030 0.00013 -0.00001 -0.00096 119 4XX 0.00000 0.00000 0.00000 0.00000 0.00004 120 4YY 0.00000 0.00000 0.00000 0.00000 -0.00002 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00009 126 2S 0.00001 -0.00009 -0.00001 0.00000 -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 0.00005 0.00001 0.00001 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 -0.00007 -0.00004 0.00000 -0.00047 137 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.08899 57 3PY 0.00000 0.09759 58 3PZ 0.00000 0.00000 0.09194 59 4XX 0.00000 0.00000 0.00000 0.00054 60 4YY 0.00000 0.00000 0.00000 0.00003 0.00100 61 4ZZ 0.00000 0.00000 0.00000 0.00010 -0.00012 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 0.01727 0.04544 0.00085 -0.00092 0.00170 66 2S 0.01567 0.03609 0.00043 -0.00090 0.00186 67 3PX 0.00018 0.00042 0.00001 0.00000 -0.00005 68 3PY 0.00032 -0.00003 0.00001 -0.00007 0.00002 69 3PZ 0.00000 0.00000 0.00071 0.00000 -0.00001 70 8 H 1S 0.01885 0.04107 0.00365 -0.00086 0.00105 71 2S 0.01700 0.03287 0.00233 -0.00079 0.00136 72 3PX 0.00015 0.00041 0.00004 0.00000 -0.00006 73 3PY 0.00032 -0.00003 0.00006 -0.00006 0.00002 74 3PZ 0.00002 0.00003 0.00063 -0.00001 -0.00001 75 9 H 1S 0.00856 0.00035 0.05466 -0.00057 -0.00115 76 2S 0.00569 0.00029 0.04621 -0.00084 -0.00207 77 3PX 0.00052 0.00000 0.00012 0.00001 0.00001 78 3PY 0.00000 0.00069 0.00001 0.00000 0.00000 79 3PZ 0.00022 0.00001 0.00006 -0.00003 -0.00006 80 10 C 1S 0.00000 0.00000 0.00002 0.00000 0.00000 81 2S -0.00002 0.00000 -0.00052 0.00000 0.00000 82 2PX 0.00007 0.00000 -0.00023 0.00000 0.00000 83 2PY 0.00000 -0.00025 -0.00002 0.00000 0.00000 84 2PZ -0.00056 -0.00002 -0.00239 0.00000 0.00000 85 3S 0.00016 -0.00003 -0.00517 -0.00001 -0.00001 86 3PX 0.00043 0.00000 0.00012 0.00000 0.00000 87 3PY 0.00000 -0.00170 -0.00009 0.00000 0.00000 88 3PZ -0.00114 -0.00009 -0.00740 -0.00006 -0.00003 89 4XX 0.00000 0.00000 0.00003 0.00000 0.00000 90 4YY -0.00001 0.00000 -0.00002 0.00000 0.00000 91 4ZZ 0.00001 0.00000 0.00006 0.00000 0.00000 92 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4XZ -0.00001 0.00000 0.00006 0.00000 0.00000 94 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 11 H 1S 0.00002 0.00000 0.00004 0.00000 0.00000 96 2S 0.00029 0.00000 0.00077 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 -0.00006 -0.00013 0.00000 0.00000 101 2S -0.00003 -0.00014 -0.00075 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 -0.00001 0.00000 0.00000 105 13 H 1S -0.00001 -0.00010 -0.00009 0.00000 0.00000 106 2S -0.00004 -0.00027 -0.00062 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 -0.00001 0.00000 0.00000 110 14 C 1S 0.00001 0.00001 0.00000 0.00000 0.00000 111 2S -0.00035 -0.00015 -0.00005 0.00000 0.00000 112 2PX -0.00109 -0.00039 -0.00071 0.00000 0.00000 113 2PY -0.00075 -0.00002 0.00000 0.00000 0.00000 114 2PZ -0.00056 0.00011 0.00000 0.00000 0.00000 115 3S -0.00297 -0.00195 -0.00012 0.00000 0.00003 116 3PX -0.00200 -0.00171 -0.00211 0.00002 0.00004 117 3PY -0.00307 -0.00013 0.00022 0.00001 0.00002 118 3PZ -0.00154 0.00065 -0.00018 0.00000 0.00001 119 4XX 0.00009 0.00002 0.00002 0.00000 0.00000 120 4YY -0.00005 -0.00001 -0.00002 0.00000 0.00000 121 4ZZ 0.00000 0.00002 0.00001 0.00000 0.00000 122 4XY -0.00001 0.00000 0.00001 0.00000 0.00000 123 4XZ 0.00004 0.00001 0.00000 0.00000 0.00000 124 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 125 15 H 1S 0.00002 -0.00010 -0.00011 0.00000 0.00000 126 2S -0.00020 -0.00034 -0.00038 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 0.00004 0.00000 0.00002 0.00000 0.00000 131 2S 0.00075 0.00006 0.00026 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 -0.00025 0.00005 0.00000 0.00000 0.00000 136 2S -0.00101 0.00008 0.00000 -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 61 62 63 64 65 61 4ZZ 0.00092 62 4XY 0.00000 0.00072 63 4XZ 0.00000 0.00000 0.00077 64 4YZ 0.00000 0.00000 0.00000 0.00025 65 7 H 1S -0.00094 0.00227 0.00001 0.00017 0.20910 66 2S -0.00176 0.00040 0.00000 0.00003 0.08934 67 3PX -0.00001 0.00001 0.00000 0.00001 0.00000 68 3PY -0.00004 0.00002 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 -0.00005 -0.00001 0.00000 70 8 H 1S -0.00087 0.00229 0.00012 0.00056 -0.00032 71 2S -0.00147 0.00040 0.00003 0.00010 -0.00390 72 3PX -0.00001 0.00002 0.00000 0.00002 0.00000 73 3PY -0.00005 0.00002 0.00001 0.00001 0.00009 74 3PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 75 9 H 1S 0.00258 0.00001 0.00136 0.00006 -0.00032 76 2S 0.00228 0.00000 0.00025 0.00001 -0.00390 77 3PX -0.00004 0.00000 -0.00004 0.00000 0.00004 78 3PY 0.00000 -0.00003 0.00000 -0.00004 0.00004 79 3PZ 0.00003 0.00000 0.00003 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 85 3S 0.00009 0.00000 -0.00002 0.00000 -0.00009 86 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 87 3PY 0.00000 0.00000 0.00000 -0.00001 -0.00006 88 3PZ 0.00025 0.00000 -0.00003 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 -0.00002 0.00003 0.00000 0.00000 0.00002 116 3PX -0.00002 0.00006 -0.00001 0.00000 0.00003 117 3PY -0.00003 0.00002 0.00000 0.00000 0.00003 118 3PZ 0.00000 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 0.00000 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 66 67 68 69 70 66 2S 0.09547 67 3PX 0.00000 0.00028 68 3PY 0.00000 0.00000 0.00038 69 3PZ 0.00000 0.00000 0.00000 0.00015 70 8 H 1S -0.00390 0.00000 0.00009 0.00000 0.20910 71 2S -0.00885 0.00000 0.00021 0.00000 0.08934 72 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PY 0.00022 0.00000 0.00001 0.00000 0.00000 74 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 9 H 1S -0.00390 0.00002 0.00001 0.00006 -0.00032 76 2S -0.00885 0.00001 -0.00002 0.00022 -0.00390 77 3PX 0.00011 0.00000 0.00000 0.00000 0.00004 78 3PY 0.00015 0.00000 0.00000 0.00000 0.00003 79 3PZ -0.00005 0.00000 0.00000 0.00000 0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 84 2PZ -0.00012 0.00000 0.00000 0.00000 0.00000 85 3S -0.00047 0.00000 0.00000 0.00000 -0.00009 86 3PX 0.00005 0.00000 0.00000 0.00000 0.00001 87 3PY -0.00015 0.00000 0.00000 0.00000 -0.00010 88 3PZ -0.00083 0.00000 0.00000 -0.00001 -0.00011 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 0.00000 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 0.00004 0.00000 0.00000 0.00000 0.00000 113 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S 0.00044 0.00000 0.00000 0.00000 -0.00009 116 3PX 0.00056 0.00000 0.00000 0.00000 -0.00025 117 3PY 0.00049 0.00000 0.00000 0.00000 0.00000 118 3PZ 0.00001 0.00000 0.00000 0.00000 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 0.00006 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 71 72 73 74 75 71 2S 0.09546 72 3PX 0.00000 0.00029 73 3PY 0.00000 0.00000 0.00036 74 3PZ 0.00000 0.00000 0.00000 0.00016 75 9 H 1S -0.00390 0.00002 0.00000 0.00007 0.20910 76 2S -0.00885 0.00001 -0.00004 0.00024 0.08934 77 3PX 0.00012 0.00000 0.00000 0.00000 0.00000 78 3PY 0.00012 0.00000 0.00000 0.00000 0.00000 79 3PZ -0.00003 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 -0.00001 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 84 2PZ -0.00012 0.00000 0.00000 0.00000 0.00000 85 3S -0.00047 0.00000 0.00000 0.00000 0.00002 86 3PX 0.00005 0.00000 0.00000 0.00000 0.00000 87 3PY -0.00027 0.00000 0.00000 0.00000 0.00000 88 3PZ -0.00070 0.00000 0.00000 -0.00001 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 -0.00001 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 0.00006 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 -0.00006 0.00000 0.00000 0.00000 0.00000 113 2PY -0.00002 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 -0.00009 116 3PX -0.00097 -0.00001 0.00000 0.00000 0.00004 117 3PY -0.00007 0.00000 0.00000 0.00000 -0.00011 118 3PZ 0.00011 0.00000 0.00000 0.00000 -0.00013 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 0.00006 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 76 77 78 79 80 76 2S 0.09546 77 3PX 0.00000 0.00020 78 3PY 0.00000 0.00000 0.00013 79 3PZ 0.00000 0.00000 0.00000 0.00049 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 0.00000 0.00000 0.00000 0.00000 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PZ 0.00007 0.00000 0.00000 0.00000 0.00000 85 3S 0.00044 0.00000 0.00000 0.00000 -0.03485 86 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 87 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 88 3PZ 0.00107 0.00000 0.00000 0.00000 0.00000 89 4XX 0.00000 0.00000 0.00000 0.00000 -0.00116 90 4YY 0.00000 0.00000 0.00000 0.00000 -0.00115 91 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00123 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 -0.00016 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 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 -0.00009 103 3PY 0.00000 0.00000 0.00000 0.00000 -0.00017 104 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00008 108 3PY 0.00000 0.00000 0.00000 0.00000 -0.00018 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 -0.00010 0.00000 0.00000 0.00000 0.00000 113 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 115 3S -0.00047 0.00000 0.00000 0.00000 0.00000 116 3PX -0.00014 0.00000 0.00000 0.00000 0.00001 117 3PY -0.00043 0.00000 0.00000 0.00000 0.00000 118 3PZ -0.00036 0.00000 0.00000 0.00000 0.00001 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 -0.00001 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 81 82 83 84 85 81 2S 0.30131 82 2PX 0.00000 0.40891 83 2PY 0.00000 0.00000 0.41395 84 2PZ 0.00000 0.00000 0.00000 0.37264 85 3S 0.24173 0.00000 0.00000 0.00000 0.32713 86 3PX 0.00000 0.11127 0.00000 0.00000 0.00000 87 3PY 0.00000 0.00000 0.11317 0.00000 0.00000 88 3PZ 0.00000 0.00000 0.00000 0.09763 0.00000 89 4XX -0.00480 0.00000 0.00000 0.00000 -0.00394 90 4YY -0.00483 0.00000 0.00000 0.00000 -0.00410 91 4ZZ -0.00456 0.00000 0.00000 0.00000 -0.00281 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 0.05846 0.00012 0.03844 0.03861 96 2S 0.01606 0.02933 0.00007 0.02134 0.01983 97 3PX 0.00177 0.00006 0.00001 0.00183 0.00100 98 3PY 0.00000 0.00001 0.00108 0.00000 0.00000 99 3PZ 0.00126 0.00210 0.00000 -0.00004 0.00078 100 12 H 1S 0.02960 0.03124 0.06129 0.00449 0.03861 101 2S 0.01606 0.01656 0.03133 0.00286 0.01983 102 3PX 0.00099 -0.00003 0.00158 0.00013 0.00059 103 3PY 0.00188 0.00150 0.00025 0.00028 0.00109 104 3PZ 0.00016 0.00017 0.00035 0.00084 0.00011 105 13 H 1S 0.02960 0.02874 0.06742 0.00086 0.03861 106 2S 0.01606 0.01526 0.03479 0.00070 0.01983 107 3PX 0.00091 -0.00001 0.00161 0.00003 0.00054 108 3PY 0.00208 0.00155 0.00054 0.00007 0.00122 109 3PZ 0.00004 0.00004 0.00011 0.00110 0.00003 110 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 -0.00001 -0.00016 112 2PX 0.00000 -0.00001 -0.00001 -0.00002 -0.00036 113 2PY -0.00001 -0.00001 -0.00001 -0.00002 -0.00021 114 2PZ -0.00001 -0.00001 -0.00001 -0.00002 -0.00090 115 3S -0.00016 -0.00049 -0.00070 -0.00028 -0.00138 116 3PX -0.00015 0.00003 -0.00069 -0.00058 -0.00127 117 3PY -0.00015 -0.00079 -0.00028 -0.00043 -0.00082 118 3PZ -0.00025 -0.00036 -0.00006 -0.00025 -0.00296 119 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 120 4YY 0.00000 0.00000 0.00000 0.00000 -0.00002 121 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00006 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00009 126 2S 0.00001 -0.00004 -0.00002 -0.00004 -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 0.00000 135 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 136 2S 0.00001 0.00002 0.00001 0.00004 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 86 87 88 89 90 86 3PX 0.09600 87 3PY 0.00000 0.09753 88 3PZ 0.00000 0.00000 0.08500 89 4XX 0.00000 0.00000 0.00000 0.00058 90 4YY 0.00000 0.00000 0.00000 0.00000 0.00099 91 4ZZ 0.00000 0.00000 0.00000 0.00006 -0.00008 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 0.04054 0.00007 0.02296 0.00152 -0.00114 96 2S 0.03116 0.00007 0.02096 0.00171 -0.00209 97 3PX -0.00002 0.00000 0.00035 0.00000 -0.00001 98 3PY 0.00000 0.00070 0.00000 0.00000 0.00000 99 3PZ 0.00051 0.00000 0.00007 0.00000 -0.00004 100 12 H 1S 0.02008 0.04148 0.00201 -0.00088 0.00123 101 2S 0.01686 0.03280 0.00253 -0.00067 0.00150 102 3PX 0.00015 0.00038 0.00002 0.00000 -0.00007 103 3PY 0.00033 -0.00003 0.00004 -0.00006 0.00002 104 3PZ 0.00004 0.00008 0.00062 -0.00002 0.00000 105 13 H 1S 0.01844 0.04501 0.00012 -0.00095 0.00151 106 2S 0.01551 0.03616 0.00052 -0.00079 0.00171 107 3PX 0.00018 0.00038 0.00000 0.00000 -0.00006 108 3PY 0.00034 -0.00003 0.00000 -0.00007 0.00002 109 3PZ 0.00001 0.00003 0.00071 -0.00001 0.00000 110 14 C 1S 0.00001 0.00001 0.00000 0.00000 0.00000 111 2S -0.00017 -0.00019 -0.00019 0.00000 0.00000 112 2PX 0.00009 -0.00046 -0.00074 0.00000 0.00000 113 2PY -0.00056 -0.00005 -0.00043 0.00000 0.00000 114 2PZ -0.00052 -0.00006 -0.00069 0.00000 0.00000 115 3S -0.00166 -0.00230 -0.00108 0.00000 0.00004 116 3PX 0.00032 -0.00207 -0.00219 0.00001 0.00002 117 3PY -0.00244 -0.00027 -0.00107 0.00000 0.00003 118 3PZ -0.00135 0.00034 -0.00115 0.00001 0.00004 119 4XX 0.00000 0.00000 -0.00002 0.00000 0.00000 120 4YY -0.00001 -0.00001 -0.00005 0.00000 0.00000 121 4ZZ 0.00003 0.00004 0.00006 0.00000 0.00000 122 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XZ 0.00002 0.00001 0.00003 0.00000 0.00000 124 4YZ 0.00001 0.00001 0.00002 0.00000 0.00000 125 15 H 1S 0.00005 -0.00014 -0.00011 0.00000 0.00000 126 2S 0.00006 -0.00048 -0.00051 0.00000 0.00001 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 16 H 1S -0.00023 0.00006 -0.00003 0.00000 0.00000 131 2S -0.00076 0.00007 -0.00023 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 0.00004 0.00000 0.00000 136 2S 0.00023 0.00012 0.00071 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 91 92 93 94 95 91 4ZZ 0.00112 92 4XY 0.00000 0.00089 93 4XZ 0.00000 0.00000 0.00061 94 4YZ 0.00000 0.00000 0.00000 0.00008 95 11 H 1S -0.00057 0.00001 0.00247 0.00001 0.20910 96 2S -0.00045 0.00000 0.00046 0.00000 0.08934 97 3PX -0.00011 0.00000 0.00006 0.00000 0.00000 98 3PY 0.00000 -0.00007 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 100 12 H 1S -0.00094 0.00261 0.00015 0.00012 -0.00032 101 2S -0.00171 0.00046 0.00002 0.00003 -0.00390 102 3PX -0.00001 0.00002 0.00000 0.00000 0.00007 103 3PY -0.00005 0.00002 0.00000 0.00000 0.00001 104 3PZ -0.00001 0.00001 -0.00004 0.00001 0.00002 105 13 H 1S -0.00086 0.00261 0.00002 -0.00003 -0.00032 106 2S -0.00173 0.00045 0.00000 0.00000 -0.00390 107 3PX -0.00001 0.00001 0.00000 0.00000 0.00007 108 3PY -0.00004 0.00003 0.00000 0.00000 0.00001 109 3PZ 0.00000 0.00001 -0.00004 0.00000 0.00002 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 -0.00002 0.00003 0.00000 0.00000 -0.00009 116 3PX -0.00002 0.00002 0.00000 0.00001 0.00003 117 3PY -0.00004 0.00002 0.00001 0.00001 -0.00014 118 3PZ -0.00002 0.00001 0.00000 0.00001 -0.00009 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 0.00000 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 96 97 98 99 100 96 2S 0.09546 97 3PX 0.00000 0.00034 98 3PY 0.00000 0.00000 0.00013 99 3PZ 0.00000 0.00000 0.00000 0.00034 100 12 H 1S -0.00390 0.00006 0.00004 0.00000 0.20910 101 2S -0.00885 0.00013 0.00013 -0.00004 0.08934 102 3PX 0.00016 0.00000 0.00000 0.00000 0.00000 103 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000 105 13 H 1S -0.00390 0.00006 0.00004 0.00000 -0.00032 106 2S -0.00885 0.00012 0.00014 -0.00004 -0.00390 107 3PX 0.00016 0.00000 0.00000 0.00000 0.00000 108 3PY -0.00004 0.00000 0.00000 0.00000 0.00009 109 3PZ 0.00009 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 -0.00003 0.00000 0.00000 0.00000 0.00000 113 2PY -0.00003 0.00000 0.00000 0.00000 0.00000 114 2PZ -0.00004 0.00000 0.00000 0.00000 0.00000 115 3S -0.00047 0.00000 0.00000 0.00000 -0.00009 116 3PX 0.00002 0.00000 0.00000 0.00000 -0.00023 117 3PY -0.00057 0.00000 0.00000 -0.00001 0.00000 118 3PZ -0.00037 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 0.00001 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 0.00006 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 101 102 103 104 105 101 2S 0.09546 102 3PX 0.00000 0.00026 103 3PY 0.00000 0.00000 0.00035 104 3PZ 0.00000 0.00000 0.00000 0.00020 105 13 H 1S -0.00390 0.00000 0.00010 0.00000 0.20910 106 2S -0.00885 0.00000 0.00022 -0.00001 0.08934 107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PY 0.00020 0.00000 0.00001 0.00000 0.00000 109 3PZ 0.00001 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 -0.00003 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 0.00002 116 3PX -0.00078 0.00000 0.00000 0.00000 0.00002 117 3PY -0.00008 0.00000 0.00000 0.00000 0.00003 118 3PZ -0.00006 0.00000 0.00000 0.00000 0.00001 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 0.00006 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 106 107 108 109 110 106 2S 0.09547 107 3PX 0.00000 0.00025 108 3PY 0.00000 0.00000 0.00038 109 3PZ 0.00000 0.00000 0.00000 0.00019 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 0.00002 0.00000 0.00000 0.00000 0.00000 113 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 114 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 115 3S 0.00044 0.00000 0.00000 0.00000 -0.03485 116 3PX 0.00035 0.00000 0.00000 0.00000 0.00000 117 3PY 0.00055 0.00000 0.00000 0.00000 0.00000 118 3PZ 0.00016 0.00000 0.00000 0.00000 0.00000 119 4XX 0.00000 0.00000 0.00000 0.00000 -0.00118 120 4YY 0.00000 0.00000 0.00000 0.00000 -0.00121 121 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00115 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 0.00000 0.00000 0.00000 0.00000 -0.00127 127 3PX 0.00000 0.00000 0.00000 0.00000 -0.00008 128 3PY 0.00000 0.00000 0.00000 0.00000 -0.00017 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00016 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00010 135 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00183 136 2S -0.00003 0.00000 0.00000 0.00000 -0.00127 137 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00023 111 112 113 114 115 111 2S 0.30131 112 2PX 0.00000 0.40024 113 2PY 0.00000 0.00000 0.38146 114 2PZ 0.00000 0.00000 0.00000 0.41379 115 3S 0.24173 0.00000 0.00000 0.00000 0.32713 116 3PX 0.00000 0.10801 0.00000 0.00000 0.00000 117 3PY 0.00000 0.00000 0.10095 0.00000 0.00000 118 3PZ 0.00000 0.00000 0.00000 0.11311 0.00000 119 4XX -0.00474 0.00000 0.00000 0.00000 -0.00367 120 4YY -0.00462 0.00000 0.00000 0.00000 -0.00309 121 4ZZ -0.00483 0.00000 0.00000 0.00000 -0.00409 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 0.02960 0.03122 0.06130 0.00450 0.03861 126 2S 0.01606 0.01522 0.03327 0.00226 0.01983 127 3PX 0.00092 -0.00004 0.00144 0.00009 0.00051 128 3PY 0.00197 0.00167 0.00051 0.00024 0.00120 129 3PZ 0.00014 0.00009 0.00022 0.00085 0.00008 130 16 H 1S 0.02960 0.05847 0.00012 0.03843 0.03861 131 2S 0.01606 0.03117 0.00000 0.01958 0.01983 132 3PX 0.00185 0.00034 0.00000 0.00188 0.00111 133 3PY 0.00000 -0.00001 0.00118 -0.00001 0.00000 134 3PZ 0.00118 0.00176 0.00000 -0.00009 0.00068 135 17 H 1S 0.02960 0.01091 0.00053 0.08558 0.03861 136 2S 0.01606 0.00610 0.00046 0.04419 0.01983 137 3PX 0.00036 0.00050 0.00000 0.00088 0.00022 138 3PY 0.00002 0.00001 0.00111 0.00010 0.00002 139 3PZ 0.00265 0.00079 0.00006 0.00161 0.00154 116 117 118 119 120 116 3PX 0.09337 117 3PY 0.00000 0.08767 118 3PZ 0.00000 0.00000 0.09748 119 4XX 0.00000 0.00000 0.00000 0.00052 120 4YY 0.00000 0.00000 0.00000 0.00012 0.00093 121 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00010 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 0.02245 0.03799 0.00312 -0.00003 0.00052 126 2S 0.01654 0.03325 0.00240 0.00021 0.00072 127 3PX 0.00018 0.00029 0.00002 0.00000 -0.00008 128 3PY 0.00043 -0.00004 0.00006 -0.00002 0.00001 129 3PZ 0.00002 0.00004 0.00061 -0.00001 -0.00001 130 16 H 1S 0.03726 0.00020 0.02611 0.00036 -0.00084 131 2S 0.03159 0.00005 0.02056 0.00070 -0.00169 132 3PX -0.00003 0.00000 0.00045 0.00000 -0.00001 133 3PY 0.00000 0.00073 0.00000 0.00000 0.00000 134 3PZ 0.00038 0.00000 0.00009 -0.00006 -0.00003 135 17 H 1S 0.00645 0.00003 0.05709 -0.00118 -0.00091 136 2S 0.00596 0.00033 0.04590 -0.00166 -0.00180 137 3PX 0.00047 0.00000 0.00021 0.00001 0.00000 138 3PY 0.00000 0.00071 0.00002 0.00000 0.00000 139 3PZ 0.00015 0.00000 0.00005 -0.00006 -0.00005 121 122 123 124 125 121 4ZZ 0.00105 122 4XY 0.00000 0.00082 123 4XZ 0.00000 0.00000 0.00075 124 4YZ 0.00000 0.00000 0.00000 0.00015 125 15 H 1S -0.00115 0.00233 0.00026 0.00034 0.20910 126 2S -0.00184 0.00044 0.00004 0.00006 0.08934 127 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 128 3PY -0.00006 0.00002 0.00001 0.00001 0.00000 129 3PZ 0.00000 0.00000 -0.00003 -0.00002 0.00000 130 16 H 1S -0.00029 0.00002 0.00301 0.00003 -0.00032 131 2S 0.00008 0.00000 0.00053 0.00000 -0.00390 132 3PX -0.00010 0.00000 0.00007 0.00000 0.00005 133 3PY 0.00000 -0.00007 0.00000 0.00002 0.00004 134 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 135 17 H 1S 0.00332 0.00002 0.00108 -0.00004 -0.00032 136 2S 0.00291 0.00000 0.00019 -0.00001 -0.00390 137 3PX -0.00002 0.00000 -0.00004 0.00000 0.00003 138 3PY 0.00000 -0.00003 0.00000 -0.00002 0.00004 139 3PZ 0.00004 0.00000 0.00001 0.00000 0.00003 126 127 128 129 130 126 2S 0.09546 127 3PX 0.00000 0.00025 128 3PY 0.00000 0.00000 0.00042 129 3PZ 0.00000 0.00000 0.00000 0.00014 130 16 H 1S -0.00390 0.00007 0.00000 0.00001 0.20910 131 2S -0.00885 0.00021 -0.00005 0.00006 0.08934 132 3PX 0.00008 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00016 0.00000 0.00000 0.00000 0.00000 134 3PZ -0.00003 0.00000 0.00000 0.00000 0.00000 135 17 H 1S -0.00390 0.00003 0.00000 0.00007 -0.00032 136 2S -0.00885 0.00006 -0.00006 0.00021 -0.00390 137 3PX 0.00007 0.00000 0.00000 0.00000 0.00002 138 3PY 0.00014 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 131 132 133 134 135 131 2S 0.09546 132 3PX 0.00000 0.00038 133 3PY 0.00000 0.00000 0.00017 134 3PZ 0.00000 0.00000 0.00000 0.00027 135 17 H 1S -0.00390 -0.00001 0.00000 0.00010 0.20910 136 2S -0.00885 -0.00005 0.00001 0.00026 0.08934 137 3PX 0.00008 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00013 0.00000 0.00000 0.00001 0.00000 136 137 138 139 136 2S 0.09547 137 3PX 0.00000 0.00019 138 3PY 0.00000 0.00000 0.00017 139 3PZ 0.00000 0.00000 0.00000 0.00045 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 1.21063 7 3PX 0.79624 8 3PY 0.79623 9 3PZ 0.79624 10 4S 0.14938 11 4PX 0.13207 12 4PY 0.13207 13 4PZ 0.13206 14 5XX 0.00565 15 5YY 0.01846 16 5ZZ 0.02071 17 5XY 0.05489 18 5XZ 0.05040 19 5YZ 0.02477 20 2 C 1S 1.99197 21 2S 0.68069 22 2PX 0.71246 23 2PY 0.68751 24 2PZ 0.73464 25 3S 0.69088 26 3PX 0.34249 27 3PY 0.31388 28 3PZ 0.36794 29 4XX -0.01027 30 4YY -0.00718 31 4ZZ -0.00802 32 4XY 0.00674 33 4XZ 0.00610 34 4YZ 0.00116 35 3 H 1S 0.51536 36 2S 0.27861 37 3PX 0.00311 38 3PY 0.00249 39 3PZ 0.00723 40 4 H 1S 0.51536 41 2S 0.27861 42 3PX 0.00596 43 3PY 0.00252 44 3PZ 0.00434 45 5 H 1S 0.51536 46 2S 0.27861 47 3PX 0.00380 48 3PY 0.00674 49 3PZ 0.00229 50 6 C 1S 1.99197 51 2S 0.68069 52 2PX 0.68986 53 2PY 0.73826 54 2PZ 0.70649 55 3S 0.69089 56 3PX 0.31658 57 3PY 0.37209 58 3PZ 0.33564 59 4XX -0.00955 60 4YY -0.00847 61 4ZZ -0.00742 62 4XY 0.00653 63 4XZ 0.00599 64 4YZ 0.00144 65 7 H 1S 0.51536 66 2S 0.27861 67 3PX 0.00438 68 3PY 0.00603 69 3PZ 0.00241 70 8 H 1S 0.51536 71 2S 0.27860 72 3PX 0.00453 73 3PY 0.00573 74 3PZ 0.00256 75 9 H 1S 0.51535 76 2S 0.27860 77 3PX 0.00293 78 3PY 0.00227 79 3PZ 0.00762 80 10 C 1S 1.99197 81 2S 0.68069 82 2PX 0.72931 83 2PY 0.73792 84 2PZ 0.66739 85 3S 0.69088 86 3PX 0.36182 87 3PY 0.37171 88 3PZ 0.29078 89 4XX -0.01062 90 4YY -0.00847 91 4ZZ -0.00590 92 4XY 0.00720 93 4XZ 0.00553 94 4YZ 0.00079 95 11 H 1S 0.51536 96 2S 0.27860 97 3PX 0.00542 98 3PY 0.00225 99 3PZ 0.00515 100 12 H 1S 0.51536 101 2S 0.27860 102 3PX 0.00417 103 3PY 0.00567 104 3PZ 0.00298 105 13 H 1S 0.51536 106 2S 0.27861 107 3PX 0.00403 108 3PY 0.00610 109 3PZ 0.00270 110 14 C 1S 1.99197 111 2S 0.68069 112 2PX 0.71451 113 2PY 0.68245 114 2PZ 0.73765 115 3S 0.69089 116 3PX 0.34486 117 3PY 0.30807 118 3PZ 0.37140 119 4XX -0.01032 120 4YY -0.00698 121 4ZZ -0.00806 122 4XY 0.00669 123 4XZ 0.00615 124 4YZ 0.00104 125 15 H 1S 0.51535 126 2S 0.27860 127 3PX 0.00393 128 3PY 0.00642 129 3PZ 0.00248 130 16 H 1S 0.51536 131 2S 0.27860 132 3PX 0.00594 133 3PY 0.00251 134 3PZ 0.00438 135 17 H 1S 0.51536 136 2S 0.27860 137 3PX 0.00309 138 3PY 0.00259 139 3PZ 0.00714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.150723 0.345265 -0.021436 -0.021434 -0.021435 0.345270 2 C 0.345265 5.135760 0.377510 0.377504 0.377508 -0.032262 3 H -0.021436 0.377510 0.484062 -0.016360 -0.016358 -0.001794 4 H -0.021434 0.377504 -0.016360 0.484071 -0.016361 0.001668 5 H -0.021435 0.377508 -0.016358 -0.016361 0.484068 -0.001795 6 C 0.345270 -0.032262 -0.001794 0.001668 -0.001795 5.135761 7 H -0.021436 -0.001794 -0.000137 0.000006 0.000785 0.377504 8 H -0.021436 0.001668 0.000006 -0.000029 0.000006 0.377509 9 H -0.021435 -0.001794 0.000785 0.000006 -0.000137 0.377509 10 C 0.345274 -0.032263 0.001668 -0.001795 -0.001795 -0.032265 11 H -0.021437 -0.001795 0.000006 0.000785 -0.000137 0.001668 12 H -0.021437 0.001668 -0.000029 0.000006 0.000006 -0.001795 13 H -0.021437 -0.001795 0.000006 -0.000137 0.000785 -0.001795 14 C 0.345274 -0.032263 -0.001794 -0.001795 0.001668 -0.032262 15 H -0.021433 0.001668 0.000006 0.000006 -0.000029 -0.001794 16 H -0.021435 -0.001795 -0.000137 0.000785 0.000006 0.001668 17 H -0.021438 -0.001795 0.000785 -0.000137 0.000006 -0.001795 7 8 9 10 11 12 1 P -0.021436 -0.021436 -0.021435 0.345274 -0.021437 -0.021437 2 C -0.001794 0.001668 -0.001794 -0.032263 -0.001795 0.001668 3 H -0.000137 0.000006 0.000785 0.001668 0.000006 -0.000029 4 H 0.000006 -0.000029 0.000006 -0.001795 0.000785 0.000006 5 H 0.000785 0.000006 -0.000137 -0.001795 -0.000137 0.000006 6 C 0.377504 0.377509 0.377509 -0.032265 0.001668 -0.001795 7 H 0.484071 -0.016359 -0.016360 -0.001795 0.000006 -0.000137 8 H -0.016359 0.484063 -0.016357 -0.001795 0.000006 0.000785 9 H -0.016360 -0.016357 0.484058 0.001668 -0.000029 0.000006 10 C -0.001795 -0.001795 0.001668 5.135755 0.377509 0.377508 11 H 0.000006 0.000006 -0.000029 0.377509 0.484062 -0.016358 12 H -0.000137 0.000785 0.000006 0.377508 -0.016358 0.484063 13 H 0.000785 -0.000137 0.000006 0.377506 -0.016358 -0.016358 14 C 0.001668 -0.001795 -0.001794 -0.032264 -0.001795 -0.001795 15 H 0.000006 0.000785 -0.000137 -0.001795 -0.000137 0.000785 16 H -0.000029 0.000006 0.000006 -0.001795 0.000785 -0.000137 17 H 0.000006 -0.000137 0.000785 0.001668 0.000006 0.000006 13 14 15 16 17 1 P -0.021437 0.345274 -0.021433 -0.021435 -0.021438 2 C -0.001795 -0.032263 0.001668 -0.001795 -0.001795 3 H 0.000006 -0.001794 0.000006 -0.000137 0.000785 4 H -0.000137 -0.001795 0.000006 0.000785 -0.000137 5 H 0.000785 0.001668 -0.000029 0.000006 0.000006 6 C -0.001795 -0.032262 -0.001794 0.001668 -0.001795 7 H 0.000785 0.001668 0.000006 -0.000029 0.000006 8 H -0.000137 -0.001795 0.000785 0.000006 -0.000137 9 H 0.000006 -0.001794 -0.000137 0.000006 0.000785 10 C 0.377506 -0.032264 -0.001795 -0.001795 0.001668 11 H -0.016358 -0.001795 -0.000137 0.000785 0.000006 12 H -0.016358 -0.001795 0.000785 -0.000137 0.000006 13 H 0.484067 0.001668 0.000006 0.000006 -0.000029 14 C 0.001668 5.135767 0.377506 0.377507 0.377507 15 H 0.000006 0.377506 0.484059 -0.016359 -0.016359 16 H 0.000006 0.377507 -0.016359 0.484062 -0.016358 17 H -0.000029 0.377507 -0.016359 -0.016358 0.484066 Mulliken charges: 1 1 P 0.725423 2 C -0.510994 3 H 0.193214 4 H 0.193212 5 H 0.193211 6 C -0.511000 7 H 0.193214 8 H 0.193214 9 H 0.193217 10 C -0.510994 11 H 0.193215 12 H 0.193215 13 H 0.193213 14 C -0.511008 15 H 0.193218 16 H 0.193216 17 H 0.193216 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725423 2 C 0.068643 6 C 0.068644 10 C 0.068649 14 C 0.068641 APT charges: 1 1 P 1.252642 2 C -0.269599 3 H 0.068818 4 H 0.068811 5 H 0.068816 6 C -0.269595 7 H 0.068809 8 H 0.068813 9 H 0.068820 10 C -0.269624 11 H 0.068819 12 H 0.068817 13 H 0.068813 14 C -0.269607 15 H 0.068821 16 H 0.068815 17 H 0.068811 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.252642 2 C -0.063154 6 C -0.063153 10 C -0.063175 14 C -0.063161 Electronic spatial extent (au): = 603.1272 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2642 YY= -31.2642 ZZ= -31.2646 XY= -0.0001 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0001 ZZ= -0.0003 XY= -0.0001 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4158 YYY= 0.1975 ZZZ= 1.4617 XYY= 1.8902 XXY= 0.0110 XXZ= -0.9550 XZZ= -1.4739 YZZ= -0.2082 YYZ= -0.5076 XYZ= 0.2451 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.6071 YYYY= -235.2209 ZZZZ= -233.7471 XXXY= -0.6552 XXXZ= 5.4398 YYYX= 0.8097 YYYZ= 1.4101 ZZZX= -2.4043 ZZZY= -1.6840 XXYY= -75.3031 XXZZ= -76.7683 YYZZ= -85.1433 XXYZ= 0.2753 YYXZ= -3.0342 ZZXY= -0.1555 N-N= 2.626750195266D+02 E-N=-1.693566695750D+03 KE= 4.978534164913D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342845 106.043707 2 O -10.376129 15.881645 3 O -10.376129 15.881645 4 O -10.376128 15.881647 5 O -10.376123 15.882450 6 O -6.808262 15.682457 7 O -4.969804 14.704871 8 O -4.969804 14.704872 9 O -4.969804 14.704872 10 O -0.992737 1.499384 11 O -0.890843 1.374150 12 O -0.890840 1.374159 13 O -0.890839 1.374156 14 O -0.732986 1.627670 15 O -0.633743 1.029696 16 O -0.633742 1.029687 17 O -0.633738 1.029693 18 O -0.602258 0.965614 19 O -0.602257 0.965621 20 O -0.578757 1.048106 21 O -0.578757 1.048107 22 O -0.578756 1.048104 23 O -0.539275 1.381468 24 O -0.539274 1.381465 25 O -0.539271 1.381464 26 V -0.110046 1.504157 27 V -0.110044 1.504157 28 V -0.110041 1.504173 29 V -0.101546 0.893049 30 V -0.051004 2.726439 31 V -0.041289 0.829343 32 V -0.041283 0.829350 33 V -0.038252 0.863019 34 V -0.038250 0.863018 35 V -0.038246 0.863008 36 V 0.006364 1.143630 37 V 0.006364 1.143638 38 V 0.006365 1.143635 39 V 0.025553 1.012231 40 V 0.025555 1.012234 41 V 0.025558 1.012239 42 V 0.197225 1.952067 43 V 0.197228 1.952067 44 V 0.197232 1.952064 45 V 0.247608 1.735106 46 V 0.247612 1.735114 47 V 0.296748 1.650511 48 V 0.435769 1.925031 49 V 0.435780 1.925041 50 V 0.435784 1.925109 51 V 0.467369 1.878533 52 V 0.467380 1.878587 53 V 0.467382 1.878605 54 V 0.474018 1.859456 55 V 0.569662 1.890960 56 V 0.569666 1.890966 57 V 0.576887 1.779520 58 V 0.576902 1.779527 59 V 0.576911 1.779529 60 V 0.685447 2.264900 61 V 0.685451 2.264928 62 V 0.685455 2.264954 63 V 0.697349 2.477466 64 V 0.697351 2.477457 65 V 0.697357 2.477449 66 V 0.711021 2.551991 67 V 0.716177 2.657823 68 V 0.716178 2.657754 69 V 0.716190 2.657758 70 V 0.741076 2.422155 71 V 0.741079 2.422141 72 V 0.816111 2.752641 73 V 0.816115 2.752629 74 V 0.816126 2.752655 75 V 1.095659 2.254632 76 V 1.095687 2.254661 77 V 1.095708 2.254693 78 V 1.228261 2.454548 79 V 1.228262 2.454548 80 V 1.228263 2.454551 81 V 1.238415 2.314750 82 V 1.307246 2.554028 83 V 1.307252 2.554038 84 V 1.505771 2.729310 85 V 1.505800 2.729346 86 V 1.505809 2.729357 87 V 1.751089 3.728090 88 V 1.852286 2.841517 89 V 1.852290 2.841518 90 V 1.852291 2.841519 91 V 1.853270 2.835578 92 V 1.874249 3.113329 93 V 1.874256 3.113336 94 V 1.879988 3.197049 95 V 1.879993 3.197048 96 V 1.880000 3.197051 97 V 1.932637 3.277124 98 V 1.932639 3.277126 99 V 1.932643 3.277130 100 V 1.965347 3.591643 101 V 1.965352 3.591662 102 V 1.965362 3.591682 103 V 2.146800 3.208585 104 V 2.146808 3.208598 105 V 2.146810 3.208599 106 V 2.191064 3.327897 107 V 2.191071 3.327916 108 V 2.191075 3.327923 109 V 2.194066 3.379170 110 V 2.194070 3.379176 111 V 2.419555 3.507037 112 V 2.474977 3.540313 113 V 2.474990 3.540332 114 V 2.474996 3.540334 115 V 2.611280 3.783851 116 V 2.611283 3.783859 117 V 2.653583 3.780501 118 V 2.653588 3.780505 119 V 2.653589 3.780507 120 V 2.673786 3.825271 121 V 2.673793 3.825278 122 V 2.673797 3.825284 123 V 2.958150 5.191044 124 V 3.006431 4.925593 125 V 3.006436 4.925604 126 V 3.006441 4.925605 127 V 3.224503 5.073046 128 V 3.224506 5.073047 129 V 3.224509 5.073047 130 V 3.243249 5.075914 131 V 3.243252 5.075917 132 V 3.251490 5.055036 133 V 3.251492 5.055039 134 V 3.251496 5.055042 135 V 3.349720 10.516651 136 V 4.262499 9.986743 137 V 4.273414 10.005096 138 V 4.273425 10.005116 139 V 4.273431 10.005128 Total kinetic energy from orbitals= 4.978534164913D+02 Exact polarizability: 60.524 0.000 60.523 0.000 0.000 60.523 Approx polarizability: 83.297 0.000 83.298 0.000 0.000 83.296 ******************************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: VM_FREQUENCY_P(CH3)4+ Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.49164 2 P 1 S Cor( 2S) 1.99865 -7.46652 3 P 1 S Val( 3S) 1.03688 -0.56884 4 P 1 S Ryd( 4S) 0.00204 0.50117 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) 0.75040 -0.24742 8 P 1 px Ryd( 4p) 0.00056 0.22892 9 P 1 py Cor( 2p) 1.99983 -4.96018 10 P 1 py Val( 3p) 0.75041 -0.24742 11 P 1 py Ryd( 4p) 0.00056 0.22892 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) 0.01081 0.86106 16 P 1 dxz Ryd( 3d) 0.00996 0.83291 17 P 1 dyz Ryd( 3d) 0.00511 0.67216 18 P 1 dx2y2 Ryd( 3d) 0.00690 0.73146 19 P 1 dz2 Ryd( 3d) 0.01017 0.83998 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 1.00831 23 C 2 S Ryd( 4S) 0.00001 4.10822 24 C 2 px Val( 2p) 1.28322 -0.31656 25 C 2 px Ryd( 3p) 0.00144 0.49045 26 C 2 py Val( 2p) 1.25019 -0.33018 27 C 2 py Ryd( 3p) 0.00199 0.47807 28 C 2 pz Val( 2p) 1.31259 -0.30445 29 C 2 pz Ryd( 3p) 0.00095 0.50145 30 C 2 dxy Ryd( 3d) 0.00110 2.11607 31 C 2 dxz Ryd( 3d) 0.00064 2.21310 32 C 2 dyz Ryd( 3d) 0.00023 1.78633 33 C 2 dx2y2 Ryd( 3d) 0.00024 1.91151 34 C 2 dz2 Ryd( 3d) 0.00080 2.20015 35 H 3 S Val( 1S) 0.70113 -0.07627 36 H 3 S Ryd( 2S) 0.00056 0.49631 37 H 3 px Ryd( 2p) 0.00010 2.21480 38 H 3 py Ryd( 2p) 0.00008 2.12541 39 H 3 pz Ryd( 2p) 0.00030 2.75547 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) 0.00025 2.56096 43 H 4 py Ryd( 2p) 0.00008 2.12485 44 H 4 pz Ryd( 2p) 0.00015 2.40987 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) 0.00013 2.32848 48 H 5 py Ryd( 2p) 0.00030 2.62249 49 H 5 pz Ryd( 2p) 0.00005 2.14473 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 1.00830 53 C 6 S Ryd( 4S) 0.00001 4.10822 54 C 6 px Val( 2p) 1.25330 -0.32890 55 C 6 px Ryd( 3p) 0.00194 0.47923 56 C 6 py Val( 2p) 1.31738 -0.30248 57 C 6 py Ryd( 3p) 0.00087 0.50323 58 C 6 pz Val( 2p) 1.27531 -0.31983 59 C 6 pz Ryd( 3p) 0.00157 0.48749 60 C 6 dxy Ryd( 3d) 0.00056 2.27106 61 C 6 dxz Ryd( 3d) 0.00114 2.02160 62 C 6 dyz Ryd( 3d) 0.00024 1.82744 63 C 6 dx2y2 Ryd( 3d) 0.00058 1.89909 64 C 6 dz2 Ryd( 3d) 0.00048 2.20798 65 H 7 S Val( 1S) 0.70113 -0.07627 66 H 7 S Ryd( 2S) 0.00056 0.49631 67 H 7 px Ryd( 2p) 0.00018 2.34083 68 H 7 py Ryd( 2p) 0.00024 2.62069 69 H 7 pz Ryd( 2p) 0.00007 2.13418 70 H 8 S Val( 1S) 0.70113 -0.07627 71 H 8 S Ryd( 2S) 0.00056 0.49632 72 H 8 px Ryd( 2p) 0.00018 2.35891 73 H 8 py Ryd( 2p) 0.00022 2.57879 74 H 8 pz Ryd( 2p) 0.00008 2.15800 75 H 9 S Val( 1S) 0.70113 -0.07627 76 H 9 S Ryd( 2S) 0.00056 0.49630 77 H 9 px Ryd( 2p) 0.00010 2.19480 78 H 9 py Ryd( 2p) 0.00005 2.14423 79 H 9 pz Ryd( 2p) 0.00033 2.75665 80 C 10 S Cor( 1S) 1.99942 -10.25528 81 C 10 S Val( 2S) 1.20601 -0.52903 82 C 10 S Ryd( 3S) 0.00142 1.00831 83 C 10 S Ryd( 4S) 0.00001 4.10822 84 C 10 px Val( 2p) 1.30552 -0.30737 85 C 10 px Ryd( 3p) 0.00107 0.49880 86 C 10 py Val( 2p) 1.31693 -0.30266 87 C 10 py Ryd( 3p) 0.00088 0.50307 88 C 10 pz Val( 2p) 1.22354 -0.34117 89 C 10 pz Ryd( 3p) 0.00243 0.46809 90 C 10 dxy Ryd( 3d) 0.00074 2.31127 91 C 10 dxz Ryd( 3d) 0.00068 2.10884 92 C 10 dyz Ryd( 3d) 0.00008 1.78422 93 C 10 dx2y2 Ryd( 3d) 0.00048 1.99370 94 C 10 dz2 Ryd( 3d) 0.00103 2.02915 95 H 11 S Val( 1S) 0.70113 -0.07627 96 H 11 S Ryd( 2S) 0.00056 0.49631 97 H 11 px Ryd( 2p) 0.00021 2.54755 98 H 11 py Ryd( 2p) 0.00005 2.14117 99 H 11 pz Ryd( 2p) 0.00023 2.40698 100 H 12 S Val( 1S) 0.70113 -0.07627 101 H 12 S Ryd( 2S) 0.00056 0.49631 102 H 12 px Ryd( 2p) 0.00015 2.36553 103 H 12 py Ryd( 2p) 0.00022 2.57617 104 H 12 pz Ryd( 2p) 0.00011 2.15399 105 H 13 S Val( 1S) 0.70113 -0.07628 106 H 13 S Ryd( 2S) 0.00056 0.49632 107 H 13 px Ryd( 2p) 0.00014 2.34750 108 H 13 py Ryd( 2p) 0.00024 2.62319 109 H 13 pz Ryd( 2p) 0.00010 2.12500 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 1.00830 113 C 14 S Ryd( 4S) 0.00001 4.10822 114 C 14 px Val( 2p) 1.28593 -0.31544 115 C 14 px Ryd( 3p) 0.00140 0.49146 116 C 14 py Val( 2p) 1.24349 -0.33294 117 C 14 py Ryd( 3p) 0.00210 0.47557 118 C 14 pz Val( 2p) 1.31657 -0.30281 119 C 14 pz Ryd( 3p) 0.00089 0.50293 120 C 14 dxy Ryd( 3d) 0.00109 2.11136 121 C 14 dxz Ryd( 3d) 0.00062 2.22581 122 C 14 dyz Ryd( 3d) 0.00015 1.79864 123 C 14 dx2y2 Ryd( 3d) 0.00028 1.89874 124 C 14 dz2 Ryd( 3d) 0.00087 2.19261 125 H 15 S Val( 1S) 0.70113 -0.07627 126 H 15 S Ryd( 2S) 0.00056 0.49631 127 H 15 px Ryd( 2p) 0.00014 2.34677 128 H 15 py Ryd( 2p) 0.00028 2.57723 129 H 15 pz Ryd( 2p) 0.00006 2.17168 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) 0.00024 2.56127 133 H 16 py Ryd( 2p) 0.00008 2.12156 134 H 16 pz Ryd( 2p) 0.00015 2.41286 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) 0.00010 2.21522 138 H 17 py Ryd( 2p) 0.00009 2.12702 139 H 17 pz Ryd( 2p) 0.00029 2.75346 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 1.66708 9.99814 3.28811 0.04667 13.33292 C 2 -1.06024 1.99942 5.05200 0.00883 7.06024 H 3 0.29783 0.00000 0.70113 0.00104 0.70217 H 4 0.29782 0.00000 0.70113 0.00104 0.70218 H 5 0.29782 0.00000 0.70113 0.00104 0.70218 C 6 -1.06025 1.99942 5.05200 0.00883 7.06025 H 7 0.29782 0.00000 0.70113 0.00104 0.70218 H 8 0.29782 0.00000 0.70113 0.00104 0.70218 H 9 0.29783 0.00000 0.70113 0.00104 0.70217 C 10 -1.06025 1.99942 5.05200 0.00883 7.06025 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 0.29782 0.00000 0.70113 0.00104 0.70218 C 14 -1.06025 1.99942 5.05200 0.00883 7.06025 H 15 0.29783 0.00000 0.70113 0.00104 0.70217 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 0.4885 -0.0007 0.0000 -0.6844 0.0010 0.0000 -0.1853 0.0003 -0.0721 -0.0195 0.0274 -0.0248 -0.0397 ( 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 -0.4902 0.0090 0.6868 -0.0126 0.1859 -0.0034 -0.0227 -0.0061 0.0086 -0.0078 -0.0125 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 -0.6684 0.0010 0.0000 0.0308 0.0000 0.0000 -0.5420 0.0008 -0.0044 0.0781 -0.0036 0.0481 0.0087 ( 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 0.6707 -0.0123 -0.0309 0.0006 0.5438 -0.0100 -0.0014 0.0246 -0.0011 0.0151 0.0027 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 -0.2889 0.0004 0.0000 -0.0641 0.0001 0.0000 0.8086 -0.0012 0.0040 -0.0504 -0.0112 0.0086 0.0760 ( 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 0.2899 -0.0053 0.0643 -0.0012 -0.8114 0.0149 0.0013 -0.0158 -0.0035 0.0027 0.0239 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 0.4688 -0.0007 0.0000 0.7177 -0.0010 0.0000 -0.0813 0.0001 0.0726 -0.0082 -0.0126 -0.0318 -0.0449 ( 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 -0.4704 0.0086 -0.7201 0.0132 0.0816 -0.0015 0.0228 -0.0026 -0.0040 -0.0100 -0.0141 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 -0.2912 -0.0121 -0.0634 0.0182 0.8133 0.0027 -0.0008 0.0088 0.0077 0.0004 -0.0171 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0089 -0.0012 -0.0201 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 0.6727 0.0110 -0.0319 -0.0179 0.5447 -0.0064 0.0018 0.0180 0.0036 0.0085 0.0044 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0180 0.0034 -0.0123 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 -0.4706 0.0141 -0.7226 -0.0160 0.0815 -0.0051 0.0169 -0.0039 -0.0033 -0.0014 -0.0108 ( 35.22%) 0.5934* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0093 0.0199 -0.0012 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 -0.4723 -0.0163 -0.7216 0.0028 0.0811 -0.0145 0.0136 -0.0021 -0.0074 -0.0103 -0.0090 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0171 0.0002 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 -0.4921 -0.0162 0.6883 -0.0011 0.1856 -0.0148 -0.0137 -0.0043 0.0107 -0.0082 -0.0066 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0144 -0.0165 -0.0023 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 -0.2895 0.0184 -0.0644 -0.0006 0.8139 0.0120 -0.0012 0.0147 0.0023 -0.0055 -0.0133 ( 35.22%) 0.5934* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0043 0.0017 -0.0215 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 0.6716 -0.0094 -0.0309 -0.0016 0.5461 0.0198 -0.0007 0.0146 -0.0006 0.0145 -0.0021 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0149 0.0010 -0.0162 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 -0.4917 -0.0063 0.6880 -0.0036 0.1874 0.0208 -0.0166 -0.0017 0.0011 -0.0080 -0.0093 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0129 -0.0162 -0.0076 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 -0.4717 -0.0063 -0.7218 0.0003 0.0829 0.0210 0.0162 0.0007 0.0025 -0.0088 -0.0091 ( 35.22%) 0.5934* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0124 0.0175 -0.0051 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 -0.4905 0.0137 0.6892 0.0170 0.1863 -0.0026 -0.0162 -0.0065 0.0059 0.0003 -0.0096 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0099 -0.0192 -0.0041 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 0.6728 0.0105 -0.0300 0.0190 0.5448 -0.0036 -0.0040 0.0177 -0.0053 0.0080 0.0033 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0179 -0.0021 -0.0127 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 -0.2911 -0.0115 -0.0654 -0.0187 0.8132 -0.0001 -0.0005 0.0089 -0.0029 -0.0004 -0.0185 ( 35.22%) 0.5934* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0088 0.0044 -0.0197 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 -0.0002 0.0000 0.0000 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 -0.0002 0.0000 0.0000 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 -0.0001 0.0000 0.0000 0.0000 0.0002 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 0.0002 0.0000 0.0000 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( 2.61%)d37.38( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 0.0033 0.0000 -0.1048 -0.1204 0.0000 -0.0154 -0.0177 0.9479 0.0270 -0.2684 -0.0463 0.0202 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 0.0747 0.0858 0.0000 -0.0089 -0.0102 0.0000 0.0747 0.0858 -0.0107 0.8622 -0.0340 0.4788 -0.0044 28. (0.00546) RY*( 3) P 1 s( 0.00%)p 1.00( 2.61%)d37.37( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0752 0.0863 0.0000 0.0129 0.0148 0.0000 -0.0736 -0.0846 -0.0336 -0.1871 -0.1277 0.3354 0.8995 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0711 -0.4461 0.0386 0.8042 -0.3845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2665 0.0318 0.9521 0.0178 0.1451 31. (0.00204) RY*( 6) P 1 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 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 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 -0.0001 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0023 0.0000 -0.0116 0.9926 0.0147 -0.0901 -0.0126 -0.0136 0.0775 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 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0004 0.0006 -0.0584 0.0150 -0.0705 -0.0780 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 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0116 0.9926 0.0000 0.0000 0.0023 0.1156 0.0147 -0.0311 -0.0057 -0.0109 35. (0.00000) RY*(10) P 1 s(100.00%) 36. (0.00114) RY*( 1) C 2 s( 61.15%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0104 0.3407 -0.0146 -0.4771 -0.0040 -0.1294 -0.1300 -0.0352 0.0493 -0.0447 -0.0717 37. (0.00094) RY*( 2) C 2 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 -0.0001 0.0000 0.0058 0.7775 0.0041 0.5587 -0.0001 -0.0135 0.1383 -0.0138 0.0130 -0.2363 -0.0878 38. (0.00094) RY*( 3) C 2 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0001 0.0000 0.0010 0.1310 -0.0012 -0.1598 0.0069 0.9350 0.0301 -0.2128 0.1236 -0.0174 0.1458 39. (0.00016) RY*( 4) C 2 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 0.0161 -0.4266 -0.0226 0.5977 -0.0061 0.1618 -0.3491 -0.0945 0.1324 -0.1200 -0.1924 40. (0.00003) RY*( 5) C 2 s( 28.37%)p 0.21( 5.98%)d 2.31( 65.66%) 41. (0.00001) RY*( 6) C 2 s( 0.02%)p99.99( 6.26%)d99.99( 93.72%) 42. (0.00001) RY*( 7) C 2 s( 0.65%)p 8.03( 5.25%)d99.99( 94.10%) 43. (0.00001) RY*( 8) C 2 s( 1.21%)p 1.48( 1.78%)d80.29( 97.01%) 44. (0.00000) RY*( 9) C 2 s( 85.31%)p 0.02( 1.41%)d 0.16( 13.28%) 45. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 3.33%)d29.06( 96.67%) 46. (0.00059) RY*( 1) H 3 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1109 0.1875 -0.0058 47. (0.00005) RY*( 2) H 3 s( 1.13%)p87.67( 98.87%) 48. (0.00006) RY*( 3) H 3 s( 3.44%)p28.04( 96.56%) 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 -0.0849 0.1810 0.0867 51. (0.00006) RY*( 2) H 4 s( 3.19%)p30.35( 96.81%) 52. (0.00005) RY*( 3) H 4 s( 1.38%)p71.44( 98.62%) 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 -0.1628 0.1339 0.0551 55. (0.00007) RY*( 2) H 5 s( 4.57%)p20.88( 95.43%) 56. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 5 s( 0.23%)p99.99( 99.77%) 58. (0.00114) RY*( 1) C 6 s( 61.15%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0143 -0.4658 0.0007 0.0214 -0.0116 -0.3781 -0.0080 0.1409 -0.0065 0.0867 0.0156 59. (0.00094) RY*( 2) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0001 0.0000 0.0002 0.0252 0.0071 0.9569 0.0002 0.0232 0.2781 0.0200 0.0723 0.0002 -0.0091 60. (0.00094) RY*( 3) C 6 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0003 0.0000 -0.0045 -0.6033 0.0000 -0.0021 0.0055 0.7436 0.0171 -0.0044 -0.0287 -0.0444 0.2827 61. (0.00016) RY*( 4) C 6 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0477 -0.0221 0.5837 0.0010 -0.0269 -0.0179 0.4733 -0.0215 0.3782 -0.0174 0.2327 0.0421 62. (0.00003) RY*( 5) C 6 s( 28.37%)p 0.21( 5.97%)d 2.31( 65.66%) 63. (0.00001) RY*( 6) C 6 s( 0.03%)p99.99( 7.86%)d99.99( 92.12%) 64. (0.00001) RY*( 7) C 6 s( 0.00%)p 1.00( 8.10%)d11.34( 91.90%) 65. (0.00000) RY*( 8) C 6 s( 0.01%)p39.65( 0.58%)d99.99( 99.40%) 66. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 67. (0.00000) RY*(10) C 6 s( 87.16%)p 0.02( 1.31%)d 0.13( 11.53%) 68. (0.00059) RY*( 1) H 7 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1467 -0.0574 0.1505 69. (0.00006) RY*( 2) H 7 s( 2.31%)p42.26( 97.69%) 70. (0.00006) RY*( 3) H 7 s( 2.26%)p43.26( 97.74%) 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 0.1454 0.0387 0.1577 73. (0.00006) RY*( 2) H 8 s( 1.91%)p51.42( 98.09%) 74. (0.00006) RY*( 3) H 8 s( 2.66%)p36.53( 97.34%) 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 0.1986 -0.0039 0.0896 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( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0062 -0.2012 -0.0014 -0.0446 0.0173 0.5638 0.0072 -0.0909 -0.0201 0.0154 0.1369 81. (0.00094) RY*( 2) C 10 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0002 0.0000 -0.0067 -0.9018 0.0000 -0.0003 -0.0024 -0.3221 -0.0193 0.2400 -0.0164 0.0315 0.1543 82. (0.00094) RY*( 3) C 10 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0243 0.0071 0.9549 0.0005 0.0670 0.2010 0.0207 -0.2031 -0.0205 -0.0244 83. (0.00016) RY*( 4) C 10 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0477 -0.0095 0.2523 -0.0021 0.0559 0.0267 -0.7062 0.0193 -0.2439 -0.0541 0.0414 0.3677 84. (0.00003) RY*( 5) C 10 s( 28.37%)p 0.21( 5.97%)d 2.31( 65.66%) 85. (0.00000) RY*( 6) C 10 s( 0.02%)p99.99( 4.31%)d99.99( 95.66%) 86. (0.00001) RY*( 7) C 10 s( 0.00%)p 1.00( 7.67%)d12.04( 92.33%) 87. (0.00001) RY*( 8) C 10 s( 0.13%)p30.96( 4.06%)d99.99( 95.81%) 88. (0.00000) RY*( 9) C 10 s( 0.09%)p 7.53( 0.67%)d99.99( 99.25%) 89. (0.00000) RY*(10) C 10 s( 86.96%)p 0.02( 1.32%)d 0.13( 11.73%) 90. (0.00059) RY*( 1) H 11 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1231 0.0150 -0.1792 91. (0.00007) RY*( 2) H 11 s( 4.57%)p20.87( 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 0.0438 0.0640 -0.2037 95. (0.00007) RY*( 2) H 12 s( 4.57%)p20.87( 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 0.0452 -0.0320 -0.2108 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( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0100 0.3268 0.0153 0.5003 -0.0017 -0.0571 0.1308 -0.0147 -0.0226 -0.0574 -0.0810 103. (0.00094) RY*( 2) C 14 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 -0.0059 -0.8013 0.0039 0.5242 0.0001 0.0073 0.1471 0.0545 -0.0284 0.2285 0.0736 104. (0.00094) RY*( 3) C 14 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0003 0.0000 0.0004 0.0557 0.0005 0.0719 0.0071 0.9532 0.0133 -0.2070 -0.1618 -0.0168 0.1165 105. (0.00016) RY*( 4) C 14 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0477 0.0155 -0.4094 0.0237 -0.6268 -0.0027 0.0710 0.3513 -0.0398 -0.0609 -0.1542 -0.2175 106. (0.00003) RY*( 5) C 14 s( 28.37%)p 0.21( 5.97%)d 2.31( 65.66%) 107. (0.00001) RY*( 6) C 14 s( 0.01%)p 1.00( 6.39%)d14.66( 93.61%) 108. (0.00001) RY*( 7) C 14 s( 0.10%)p48.81( 4.82%)d99.99( 95.08%) 109. (0.00001) RY*( 8) C 14 s( 0.21%)p12.75( 2.69%)d99.99( 97.10%) 110. (0.00000) RY*( 9) C 14 s( 86.85%)p 0.02( 1.32%)d 0.14( 11.82%) 111. (0.00000) RY*(10) C 14 s( 0.03%)p99.99( 2.82%)d99.99( 97.15%) 112. (0.00059) RY*( 1) H 15 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1588 -0.1451 0.0345 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 -0.0796 -0.1941 0.0589 117. (0.00007) RY*( 2) H 16 s( 4.57%)p20.88( 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 -0.1056 -0.1876 -0.0336 121. (0.00005) RY*( 2) H 17 s( 1.27%)p77.88( 98.73%) 122. (0.00006) RY*( 3) H 17 s( 3.30%)p29.27( 96.70%) 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 0.4885 -0.0007 0.0000 -0.6844 0.0010 0.0000 -0.1853 0.0003 -0.0721 -0.0195 0.0274 -0.0248 -0.0397 ( 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 -0.4902 0.0090 0.6868 -0.0126 0.1859 -0.0034 -0.0227 -0.0061 0.0086 -0.0078 -0.0125 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 -0.6684 0.0010 0.0000 0.0308 0.0000 0.0000 -0.5420 0.0008 -0.0044 0.0781 -0.0036 0.0481 0.0087 ( 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 0.6707 -0.0123 -0.0309 0.0006 0.5438 -0.0100 -0.0014 0.0246 -0.0011 0.0151 0.0027 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 -0.2889 0.0004 0.0000 -0.0641 0.0001 0.0000 0.8086 -0.0012 0.0040 -0.0504 -0.0112 0.0086 0.0760 ( 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 0.2899 -0.0053 0.0643 -0.0012 -0.8114 0.0149 0.0013 -0.0158 -0.0035 0.0027 0.0239 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 0.4688 -0.0007 0.0000 0.7177 -0.0010 0.0000 -0.0813 0.0001 0.0726 -0.0082 -0.0126 -0.0318 -0.0449 ( 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 -0.4704 0.0086 -0.7201 0.0132 0.0816 -0.0015 0.0228 -0.0026 -0.0040 -0.0100 -0.0141 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 0.2912 0.0121 0.0634 -0.0182 -0.8133 -0.0027 0.0008 -0.0088 -0.0077 -0.0004 0.0171 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0089 0.0012 0.0201 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 -0.6727 -0.0110 0.0319 0.0179 -0.5447 0.0064 -0.0018 -0.0180 -0.0036 -0.0085 -0.0044 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0180 -0.0034 0.0123 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 0.4706 -0.0141 0.7226 0.0160 -0.0815 0.0051 -0.0169 0.0039 0.0033 0.0014 0.0108 ( 64.78%) -0.8049* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0093 -0.0199 0.0012 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 0.4723 0.0163 0.7216 -0.0028 -0.0811 0.0145 -0.0136 0.0021 0.0074 0.0103 0.0090 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0171 -0.0002 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 0.4921 0.0162 -0.6883 0.0011 -0.1856 0.0148 0.0137 0.0043 -0.0107 0.0082 0.0066 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0144 0.0165 0.0023 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 0.2895 -0.0184 0.0644 0.0006 -0.8139 -0.0120 0.0012 -0.0147 -0.0023 0.0055 0.0133 ( 64.78%) -0.8049* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0043 -0.0017 0.0215 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 -0.6716 0.0094 0.0309 0.0016 -0.5461 -0.0198 0.0007 -0.0146 0.0006 -0.0145 0.0021 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0149 -0.0010 0.0162 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 0.4917 0.0063 -0.6880 0.0036 -0.1874 -0.0208 0.0166 0.0017 -0.0011 0.0080 0.0093 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0129 0.0162 0.0076 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 0.4717 0.0063 0.7218 -0.0003 -0.0829 -0.0210 -0.0162 -0.0007 -0.0025 0.0088 0.0091 ( 64.78%) -0.8049* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0124 -0.0175 0.0051 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 0.4905 -0.0137 -0.6892 -0.0170 -0.1863 0.0026 0.0162 0.0065 -0.0059 -0.0003 0.0096 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0099 0.0192 0.0041 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 -0.6728 -0.0105 0.0300 -0.0190 -0.5448 0.0036 0.0040 -0.0177 0.0053 -0.0080 -0.0033 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0179 0.0021 0.0127 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 0.2911 0.0115 0.0654 0.0187 -0.8132 0.0001 0.0005 -0.0089 0.0029 0.0004 0.0185 ( 64.78%) -0.8049* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0088 -0.0044 0.0197 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 3 159.8 11.2 159.4 8.5 1.0 -- -- -- 6. BD ( 1) C 2 - H 4 51.3 356.9 51.9 355.8 1.0 -- -- -- 7. BD ( 1) C 2 - H 5 84.7 237.3 85.0 238.3 1.0 -- -- -- 8. BD ( 1) C 6 - H 7 84.9 236.5 85.6 235.8 1.0 -- -- -- 9. BD ( 1) C 6 - H 8 77.9 125.8 78.7 126.5 1.0 -- -- -- 10. BD ( 1) C 6 - H 9 160.4 12.8 161.3 13.5 1.0 -- -- -- 11. BD ( 1) C 10 - H 11 50.5 357.3 49.5 357.2 1.0 -- -- -- 12. BD ( 1) C 10 - H 12 77.1 125.7 76.2 126.0 1.0 -- -- -- 13. BD ( 1) C 10 - H 13 84.1 236.7 83.2 236.5 1.0 -- -- -- 14. BD ( 1) C 14 - H 15 77.6 125.1 77.8 124.0 1.0 -- -- -- 15. BD ( 1) C 14 - H 16 51.2 357.9 51.6 359.1 1.0 -- -- -- 16. BD ( 1) C 14 - H 17 159.6 13.5 158.9 15.5 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 /137. BD*( 1) C 14 - H 15 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 /129. BD*( 1) C 2 - H 4 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 /138. BD*( 1) C 14 - H 16 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 /128. BD*( 1) C 2 - H 3 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 /139. BD*( 1) C 14 - H 17 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 /130. BD*( 1) C 2 - H 5 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 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 6. BD ( 1) C 2 - H 4 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 7. BD ( 1) C 2 - H 5 /127. BD*( 1) P 1 - C 14 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 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 15. BD ( 1) C 14 - H 16 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 16. BD ( 1) C 14 - H 17 /126. BD*( 1) P 1 - C 10 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 / 34. RY*( 9) P 1 0.77 10.49 0.080 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 / 33. RY*( 8) P 1 0.73 10.49 0.078 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 / 32. RY*( 7) P 1 1.07 10.49 0.095 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 / 34. RY*( 9) P 1 0.84 10.49 0.084 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 -0.78612 125(g),126(g),127(g),135(v) 137(v),132(v) 2. BD ( 1) P 1 - C 6 1.98030 -0.78612 124(g),127(g),126(g),134(v) 129(v),138(v) 3. BD ( 1) P 1 - C 10 1.98030 -0.78612 124(g),127(g),125(g),133(v) 128(v),139(v) 4. BD ( 1) P 1 - C 14 1.98030 -0.78612 124(g),125(g),126(g),136(v) 130(v),131(v) 5. BD ( 1) C 2 - H 3 1.98385 -0.69146 126(v) 6. BD ( 1) C 2 - H 4 1.98385 -0.69146 125(v) 7. BD ( 1) C 2 - H 5 1.98385 -0.69146 127(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 -0.69146 124(v) 15. BD ( 1) C 14 - H 16 1.98385 -0.69146 125(v) 16. BD ( 1) C 14 - H 17 1.98385 -0.69146 126(v) 17. CR ( 1) P 1 2.00000 -76.49163 18. CR ( 2) P 1 1.99865 -7.46627 124(g),125(g),127(g),126(g) 19. CR ( 3) P 1 1.99983 -4.96019 20. CR ( 4) P 1 1.99983 -4.96019 21. CR ( 5) P 1 1.99983 -4.96019 22. CR ( 1) C 2 1.99942 -10.25527 34(v),46(v),50(v),54(v) 23. CR ( 1) C 6 1.99942 -10.25527 33(v),68(v),72(v),76(v) 24. CR ( 1) C 10 1.99942 -10.25527 32(v),90(v),94(v),98(v) 25. CR ( 1) C 14 1.99942 -10.25527 34(v),112(v),116(v),120(v) 26. RY*( 1) P 1 0.00546 0.85500 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 0.50090 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 0.22991 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 0.65362 38. RY*( 3) C 2 0.00094 0.65365 39. RY*( 4) C 2 0.00016 0.83835 40. RY*( 5) C 2 0.00003 2.13148 41. RY*( 6) C 2 0.00001 1.82275 42. RY*( 7) C 2 0.00001 2.12846 43. RY*( 8) C 2 0.00001 1.77864 44. RY*( 9) C 2 0.00000 3.64886 45. RY*( 10) C 2 0.00000 2.18189 46. RY*( 1) H 3 0.00059 0.56862 47. RY*( 2) H 3 0.00005 2.12121 48. RY*( 3) H 3 0.00006 2.08189 49. RY*( 4) H 3 0.00000 2.81554 50. RY*( 1) H 4 0.00059 0.56862 51. RY*( 2) H 4 0.00006 2.08618 52. RY*( 3) H 4 0.00005 2.11693 53. RY*( 4) H 4 0.00000 2.81554 54. RY*( 1) H 5 0.00059 0.56862 55. RY*( 2) H 5 0.00007 2.06274 56. RY*( 3) H 5 0.00005 2.14036 57. RY*( 4) H 5 0.00000 2.81555 58. RY*( 1) C 6 0.00114 0.96567 59. RY*( 2) C 6 0.00094 0.65362 60. RY*( 3) C 6 0.00094 0.65366 61. RY*( 4) C 6 0.00016 0.83834 62. RY*( 5) C 6 0.00003 2.13148 63. RY*( 6) C 6 0.00001 2.10811 64. RY*( 7) C 6 0.00001 2.05719 65. RY*( 8) C 6 0.00000 1.83291 66. RY*( 9) C 6 0.00000 1.87311 67. RY*( 10) C 6 0.00000 3.68927 68. RY*( 1) H 7 0.00059 0.56863 69. RY*( 2) H 7 0.00006 2.10109 70. RY*( 3) H 7 0.00006 2.10201 71. RY*( 4) H 7 0.00000 2.81555 72. RY*( 1) H 8 0.00059 0.56865 73. RY*( 2) H 8 0.00006 2.10796 74. RY*( 3) H 8 0.00006 2.09512 75. RY*( 4) H 8 0.00000 2.81555 76. RY*( 1) H 9 0.00059 0.56860 77. RY*( 2) H 9 0.00007 2.06274 78. RY*( 3) H 9 0.00005 2.14037 79. RY*( 4) H 9 0.00000 2.81554 80. RY*( 1) C 10 0.00114 0.96568 81. RY*( 2) C 10 0.00094 0.65365 82. RY*( 3) C 10 0.00094 0.65366 83. RY*( 4) C 10 0.00016 0.83833 84. RY*( 5) C 10 0.00003 2.13147 85. RY*( 6) C 10 0.00000 2.20385 86. RY*( 7) C 10 0.00001 1.87771 87. RY*( 8) C 10 0.00001 1.73669 88. RY*( 9) C 10 0.00000 2.05703 89. RY*( 10) C 10 0.00000 3.68531 90. RY*( 1) H 11 0.00059 0.56863 91. RY*( 2) H 11 0.00007 2.06273 92. RY*( 3) H 11 0.00005 2.14037 93. RY*( 4) H 11 0.00000 2.81555 94. RY*( 1) H 12 0.00059 0.56864 95. RY*( 2) H 12 0.00007 2.06272 96. RY*( 3) H 12 0.00005 2.14037 97. RY*( 4) H 12 0.00000 2.81554 98. RY*( 1) H 13 0.00059 0.56864 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 2.81554 102. RY*( 1) C 14 0.00114 0.96567 103. RY*( 2) C 14 0.00094 0.65365 104. RY*( 3) C 14 0.00094 0.65364 105. RY*( 4) C 14 0.00016 0.83835 106. RY*( 5) C 14 0.00003 2.13148 107. RY*( 6) C 14 0.00001 1.81117 108. RY*( 7) C 14 0.00001 2.11809 109. RY*( 8) C 14 0.00001 1.77153 110. RY*( 9) C 14 0.00000 3.68258 111. RY*( 10) C 14 0.00000 2.17722 112. RY*( 1) H 15 0.00059 0.56860 113. RY*( 2) H 15 0.00007 2.06275 114. RY*( 3) H 15 0.00005 2.14036 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 2.14036 119. RY*( 4) H 16 0.00000 2.81555 120. RY*( 1) H 17 0.00059 0.56863 121. RY*( 2) H 17 0.00005 2.11884 122. RY*( 3) H 17 0.00006 2.08426 123. RY*( 4) H 17 0.00000 2.81556 124. BD*( 1) P 1 - C 2 0.04345 0.03226 125. BD*( 1) P 1 - C 6 0.04345 0.03227 126. BD*( 1) P 1 - C 10 0.04345 0.03227 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 0.27754 134. BD*( 1) C 10 - H 11 0.00439 0.27755 135. BD*( 1) C 10 - H 12 0.00439 0.27754 136. BD*( 1) C 10 - H 13 0.00439 0.27753 137. BD*( 1) C 14 - H 15 0.00439 0.27754 138. BD*( 1) C 14 - H 16 0.00439 0.27754 139. BD*( 1) C 14 - H 17 0.00439 0.27755 ------------------------------- 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 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.7146 -0.0025 -0.0020 -0.0001 5.1179 7.2785 Low frequencies --- 157.0823 192.6438 193.0924 Diagonal vibrational polarizability: 3.5377419 3.5370404 3.5361611 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 157.0820 192.6436 193.0921 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0147 0.0224 0.0225 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.00 3 1 -0.23 -0.14 -0.09 -0.15 -0.07 -0.08 -0.36 -0.22 -0.14 4 1 0.16 0.16 -0.18 0.12 0.13 -0.14 0.22 0.23 -0.28 5 1 0.08 -0.02 0.28 0.08 -0.01 0.17 0.10 -0.03 0.42 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 7 1 0.16 -0.13 -0.21 -0.27 0.22 0.34 0.00 0.02 -0.03 8 1 -0.16 -0.16 0.19 0.27 0.27 -0.31 0.01 0.02 0.00 9 1 0.00 0.29 0.02 0.01 -0.49 -0.04 0.02 0.04 -0.01 10 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.01 -0.01 11 1 0.00 -0.29 -0.02 0.00 -0.22 -0.02 -0.03 0.36 0.03 12 1 0.23 0.14 0.09 0.15 0.06 0.07 -0.32 -0.19 -0.13 13 1 -0.24 0.15 -0.07 -0.15 0.07 -0.07 0.29 -0.19 0.08 14 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.02 -0.01 0.02 15 1 -0.08 0.02 -0.27 -0.06 0.01 -0.09 0.05 -0.01 0.10 16 1 -0.16 0.13 0.20 -0.08 0.06 0.10 0.05 -0.06 -0.03 17 1 0.23 -0.15 0.07 0.09 -0.03 0.05 -0.04 0.04 0.00 4 5 6 A A A Frequencies -- 193.1633 221.2557 221.3600 Red. masses -- 1.0255 2.3358 2.3363 Frc consts -- 0.0225 0.0674 0.0674 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.02 0.13 0.07 0.10 -0.06 -0.08 0.14 3 1 0.10 0.08 0.02 0.20 0.06 0.12 0.01 -0.25 0.16 4 1 -0.08 -0.10 0.06 0.09 0.23 0.16 -0.11 -0.08 0.20 5 1 -0.06 0.01 -0.16 0.25 -0.01 0.11 -0.15 -0.02 0.22 6 6 -0.01 0.01 0.02 -0.08 0.11 0.10 0.08 0.13 -0.09 7 1 -0.05 0.04 0.06 -0.15 0.16 0.12 -0.03 0.19 -0.22 8 1 0.03 0.05 0.00 0.02 0.15 0.25 0.14 0.18 -0.09 9 1 -0.03 -0.03 0.01 -0.20 0.17 0.07 0.20 0.18 -0.04 10 6 0.02 -0.01 0.01 -0.11 -0.12 -0.05 0.12 -0.12 0.03 11 1 0.02 0.27 0.01 -0.20 -0.18 0.05 0.20 -0.16 -0.07 12 1 -0.20 -0.15 -0.07 -0.18 -0.17 -0.03 0.10 -0.18 0.20 13 1 0.25 -0.15 0.08 -0.10 -0.15 -0.23 0.18 -0.17 0.00 14 6 0.01 0.00 0.00 0.06 -0.06 -0.15 -0.13 0.08 -0.09 15 1 -0.12 0.03 -0.46 0.15 0.02 -0.22 -0.25 0.00 -0.11 16 1 -0.26 0.20 0.34 0.12 -0.05 -0.21 -0.09 0.24 -0.13 17 1 0.40 -0.25 0.12 0.00 -0.22 -0.19 -0.21 0.07 -0.12 7 8 9 A A A Frequencies -- 269.1060 269.1759 269.3572 Red. masses -- 2.4727 2.4727 2.4735 Frc consts -- 0.1055 0.1056 0.1057 IR Inten -- 1.7692 1.7677 1.7701 Atom AN X Y Z X Y Z X Y Z 1 15 0.10 -0.09 0.00 0.04 0.06 0.11 0.07 0.08 -0.07 2 6 0.05 -0.12 -0.07 -0.11 0.01 -0.10 -0.09 -0.08 0.09 3 1 -0.01 -0.09 -0.08 -0.25 0.11 -0.15 -0.03 -0.32 0.09 4 1 0.07 -0.20 -0.11 -0.01 -0.21 -0.24 -0.14 -0.16 0.14 5 1 -0.01 -0.09 -0.08 -0.22 0.08 -0.17 -0.29 0.06 0.20 6 6 0.03 0.09 0.11 0.13 -0.07 0.02 -0.07 -0.09 0.10 7 1 -0.08 0.17 0.08 0.20 -0.12 0.02 0.07 -0.16 0.31 8 1 0.17 0.15 0.28 0.02 -0.11 -0.13 -0.14 -0.16 0.15 9 1 -0.08 0.17 0.08 0.23 -0.13 0.05 -0.30 -0.15 0.02 10 6 -0.10 0.10 -0.05 -0.11 -0.08 0.05 -0.01 -0.07 -0.13 11 1 -0.23 0.16 0.12 -0.22 -0.14 0.18 -0.08 -0.14 -0.05 12 1 -0.08 0.19 -0.31 -0.19 -0.13 0.05 -0.08 -0.14 -0.06 13 1 -0.19 0.17 -0.01 -0.11 -0.11 -0.16 0.02 -0.12 -0.30 14 6 -0.14 0.06 0.00 0.02 0.05 -0.14 0.05 0.12 0.06 15 1 -0.36 -0.10 0.02 0.04 0.09 -0.24 0.00 0.07 0.12 16 1 -0.12 0.28 -0.02 0.11 0.19 -0.25 0.01 0.08 0.12 17 1 -0.19 0.17 -0.01 -0.11 -0.15 -0.21 0.11 0.24 0.09 10 11 12 A A A Frequencies -- 614.3815 754.7444 754.8117 Red. masses -- 3.9114 3.5817 3.5809 Frc consts -- 0.8699 1.2021 1.2020 IR Inten -- 0.0000 4.2142 4.2114 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.16 -0.08 0.02 0.07 0.15 0.06 2 6 -0.15 0.20 0.06 -0.13 0.23 0.07 0.13 -0.11 -0.02 3 1 -0.14 0.20 0.06 -0.22 0.23 0.05 0.04 -0.18 -0.06 4 1 -0.14 0.20 0.05 -0.10 0.09 0.02 0.17 -0.34 -0.08 5 1 -0.14 0.20 0.05 -0.25 0.30 0.06 -0.07 0.01 -0.02 6 6 0.20 -0.01 0.16 -0.18 -0.01 -0.18 -0.13 0.05 -0.10 7 1 0.19 0.00 0.15 -0.26 0.04 -0.15 0.05 -0.06 0.02 8 1 0.19 -0.01 0.15 -0.08 0.02 -0.02 -0.30 -0.04 -0.23 9 1 0.19 -0.01 0.16 -0.31 0.05 -0.22 -0.13 -0.07 -0.11 10 6 0.09 0.02 -0.24 0.02 -0.03 0.07 0.04 0.05 -0.03 11 1 0.08 0.02 -0.23 -0.15 0.02 0.28 -0.05 -0.09 0.07 12 1 0.09 0.01 -0.23 0.00 0.03 -0.19 -0.08 -0.07 0.07 13 1 0.09 0.02 -0.23 -0.09 0.04 0.02 0.09 -0.02 -0.33 14 6 -0.14 -0.21 0.02 0.03 -0.05 0.01 -0.16 -0.23 0.05 15 1 -0.13 -0.21 0.02 -0.21 -0.22 0.01 -0.12 -0.19 -0.02 16 1 -0.14 -0.20 0.02 0.05 0.20 -0.01 -0.11 -0.20 -0.01 17 1 -0.14 -0.21 0.03 -0.07 0.06 -0.02 -0.23 -0.36 0.02 13 14 15 A A A Frequencies -- 754.8929 821.7460 821.8019 Red. masses -- 3.5801 1.1709 1.1709 Frc consts -- 1.2020 0.4658 0.4659 IR Inten -- 4.2098 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 -0.04 -0.05 0.16 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.05 0.04 -0.05 -0.02 -0.05 -0.04 -0.04 0.04 3 1 -0.13 0.22 0.00 0.22 -0.07 0.05 -0.12 0.36 0.03 4 1 0.13 -0.10 -0.11 -0.17 0.38 0.15 0.09 0.09 -0.10 5 1 0.11 -0.13 -0.12 0.23 -0.18 0.07 0.24 -0.24 -0.17 6 6 -0.13 -0.01 -0.05 -0.01 0.07 0.02 0.00 0.00 0.00 7 1 -0.20 0.01 -0.25 0.31 -0.13 0.15 -0.01 0.00 -0.02 8 1 -0.11 0.04 -0.19 -0.33 -0.09 -0.27 0.00 0.00 0.00 9 1 0.13 0.02 0.04 0.08 -0.18 0.03 0.02 0.01 0.01 10 6 0.11 0.01 -0.30 0.01 -0.02 0.00 0.00 0.07 0.01 11 1 0.09 0.04 -0.28 -0.05 0.06 0.08 -0.01 -0.17 0.01 12 1 0.13 0.04 -0.36 0.03 0.04 -0.16 -0.16 -0.14 0.32 13 1 0.09 0.04 -0.27 -0.06 0.04 0.07 0.16 -0.08 -0.36 14 6 0.08 0.13 0.03 0.04 -0.03 0.03 0.04 -0.03 -0.05 15 1 0.12 0.19 -0.10 -0.21 -0.18 -0.06 -0.24 -0.27 0.14 16 1 0.19 0.25 -0.10 0.11 0.33 -0.05 -0.10 0.06 0.12 17 1 -0.06 -0.09 -0.04 -0.15 0.00 -0.04 0.13 0.38 0.02 16 17 18 A A A Frequencies -- 821.9380 971.8757 971.9842 Red. masses -- 1.1709 1.3001 1.3000 Frc consts -- 0.4661 0.7235 0.7236 IR Inten -- 0.0000 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 -0.04 0.05 0.01 0.07 -0.05 -0.05 0.04 3 1 0.13 -0.18 0.00 -0.21 0.13 -0.02 -0.10 0.30 0.05 4 1 -0.10 0.09 0.10 0.18 -0.30 -0.13 0.05 0.11 -0.07 5 1 -0.03 0.04 0.09 -0.14 0.11 -0.09 0.22 -0.24 -0.14 6 6 -0.05 -0.02 0.06 -0.02 0.07 0.03 0.05 0.04 -0.06 7 1 -0.14 0.01 -0.30 0.22 -0.09 0.07 0.17 -0.02 0.26 8 1 -0.01 0.07 -0.21 -0.28 -0.04 -0.25 -0.04 -0.07 0.12 9 1 0.40 0.02 0.21 0.13 -0.13 0.07 -0.30 -0.05 -0.18 10 6 0.07 0.00 0.02 -0.03 -0.07 -0.02 0.07 -0.03 0.02 11 1 -0.24 -0.04 0.38 0.07 0.14 -0.12 -0.17 0.03 0.31 12 1 -0.07 -0.02 -0.26 0.15 0.10 -0.18 0.01 0.02 -0.31 13 1 -0.07 0.05 -0.26 -0.11 0.03 0.36 -0.10 0.07 -0.08 14 6 -0.02 0.01 -0.05 0.01 -0.01 -0.08 -0.07 0.04 -0.01 15 1 0.08 0.04 0.10 -0.06 -0.12 0.14 0.24 0.25 0.01 16 1 -0.14 -0.25 0.10 -0.16 -0.15 0.12 -0.09 -0.30 0.00 17 1 0.19 0.16 0.05 0.21 0.31 0.02 0.09 -0.11 0.03 19 20 21 A A A Frequencies -- 1012.9833 1013.0130 1013.0818 Red. masses -- 1.5949 1.5948 1.5948 Frc consts -- 0.9642 0.9643 0.9644 IR Inten -- 77.6728 77.6735 77.6697 Atom AN X Y Z X Y Z X Y Z 1 15 0.07 0.04 0.06 -0.02 0.09 -0.03 -0.06 0.01 0.07 2 6 -0.07 -0.04 -0.06 -0.01 -0.05 0.05 0.04 0.02 -0.06 3 1 0.22 -0.02 0.05 -0.10 0.21 0.03 0.15 -0.33 -0.04 4 1 -0.18 0.38 0.11 0.12 -0.04 -0.12 -0.09 -0.06 0.11 5 1 0.25 -0.22 0.07 0.13 -0.16 -0.14 -0.13 0.15 0.15 6 6 -0.02 -0.04 -0.02 0.00 -0.09 0.02 0.07 -0.01 -0.08 7 1 -0.18 0.06 -0.12 -0.29 0.09 -0.20 0.01 0.06 0.24 8 1 0.11 0.04 0.05 0.30 0.10 0.14 0.13 -0.06 0.30 9 1 -0.04 0.09 -0.02 0.09 0.17 0.07 -0.37 0.05 -0.22 10 6 -0.08 -0.04 -0.04 0.03 -0.09 0.02 0.05 -0.02 -0.02 11 1 0.19 0.12 -0.34 -0.08 0.16 0.16 -0.06 0.03 0.12 12 1 0.15 0.09 0.07 0.13 0.10 -0.37 0.01 0.02 -0.21 13 1 0.00 -0.03 0.36 -0.19 0.09 0.23 -0.05 0.04 -0.09 14 6 -0.05 0.00 -0.06 0.05 -0.05 0.03 0.06 -0.03 -0.07 15 1 0.07 0.02 0.13 -0.22 -0.21 -0.05 -0.19 -0.25 0.14 16 1 -0.18 -0.29 0.10 0.09 0.26 -0.02 -0.10 0.08 0.13 17 1 0.19 0.13 0.04 -0.16 0.00 -0.04 0.13 0.38 0.00 22 23 24 A A A Frequencies -- 1360.4634 1360.4813 1360.5168 Red. masses -- 1.2064 1.2064 1.2064 Frc consts -- 1.3156 1.3156 1.3156 IR Inten -- 21.0549 21.0483 21.0362 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.07 -0.09 -0.02 0.00 -0.01 -0.01 -0.01 0.02 0.00 3 1 -0.23 0.42 -0.08 0.00 0.04 0.00 0.02 -0.07 0.00 4 1 -0.14 0.40 0.24 -0.01 0.03 0.01 0.01 -0.07 -0.02 5 1 -0.40 0.24 0.13 -0.02 0.01 0.03 0.07 -0.03 -0.01 6 6 0.04 0.00 0.03 -0.08 0.00 -0.07 0.00 0.00 -0.01 7 1 -0.13 0.08 -0.12 0.26 -0.17 0.33 0.01 0.00 0.02 8 1 -0.11 -0.06 -0.15 0.27 0.13 0.34 0.00 -0.01 0.03 9 1 -0.19 0.02 -0.05 0.44 0.01 0.12 0.02 -0.01 0.00 10 6 0.02 0.00 -0.04 0.02 0.00 -0.06 0.03 0.01 -0.08 11 1 -0.14 0.00 0.15 -0.18 -0.01 0.18 -0.25 -0.04 0.27 12 1 -0.02 -0.09 0.18 -0.01 -0.09 0.24 -0.05 -0.16 0.33 13 1 -0.04 0.06 0.19 -0.02 0.06 0.24 -0.04 0.10 0.36 14 6 -0.01 -0.02 0.00 -0.03 -0.05 0.00 0.05 0.08 -0.01 15 1 0.08 0.05 -0.02 0.20 0.13 -0.02 -0.34 -0.24 0.09 16 1 0.01 0.09 -0.02 0.05 0.22 -0.08 -0.11 -0.38 0.16 17 1 0.02 0.08 0.02 0.11 0.19 0.07 -0.18 -0.37 -0.13 25 26 27 A A A Frequencies -- 1388.0919 1453.6204 1453.7120 Red. masses -- 1.1844 1.0491 1.0491 Frc consts -- 1.3445 1.3061 1.3063 IR Inten -- 0.0001 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.05 -0.01 0.02 0.01 0.02 0.02 0.02 -0.02 3 1 -0.13 0.25 -0.05 -0.19 -0.24 -0.07 -0.27 0.05 -0.12 4 1 -0.08 0.24 0.14 -0.02 0.17 0.08 -0.24 -0.24 0.28 5 1 -0.24 0.14 0.08 -0.02 -0.01 -0.34 0.23 -0.10 0.15 6 6 -0.05 0.00 -0.04 0.02 -0.01 -0.03 0.00 -0.01 0.01 7 1 0.17 -0.11 0.20 -0.25 0.20 0.30 0.05 -0.04 0.01 8 1 0.17 0.08 0.22 -0.24 -0.20 0.02 0.06 0.06 -0.07 9 1 0.28 0.00 0.08 0.20 0.19 0.06 -0.05 0.07 -0.01 10 6 -0.02 0.00 0.06 -0.03 0.00 -0.01 0.01 -0.03 0.00 11 1 0.19 0.02 -0.21 -0.15 -0.02 0.14 0.03 0.38 0.00 12 1 0.03 0.12 -0.26 0.28 0.21 0.02 0.08 -0.03 0.21 13 1 0.04 -0.08 -0.27 0.30 -0.21 0.00 -0.21 0.09 -0.21 14 6 0.03 0.05 -0.01 -0.01 0.01 0.01 -0.02 0.02 0.02 15 1 -0.23 -0.16 0.05 -0.10 -0.03 -0.11 -0.20 -0.09 -0.06 16 1 -0.07 -0.26 0.10 0.10 -0.10 -0.13 0.23 -0.13 -0.30 17 1 -0.12 -0.24 -0.08 0.09 0.05 0.05 0.29 -0.02 0.12 28 29 30 A A A Frequencies -- 1453.7304 1461.1413 1461.1836 Red. masses -- 1.0491 1.0433 1.0433 Frc consts -- 1.3063 1.3124 1.3124 IR Inten -- 0.0000 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.03 3 1 -0.17 -0.16 -0.07 0.29 0.18 0.12 0.09 -0.16 0.04 4 1 -0.04 0.10 0.08 0.13 -0.04 -0.19 0.15 0.25 -0.16 5 1 0.01 -0.02 -0.22 -0.08 0.06 0.23 -0.17 0.07 -0.27 6 6 -0.01 -0.03 0.01 0.02 -0.01 -0.02 0.01 0.02 -0.01 7 1 0.10 -0.07 0.19 -0.20 0.16 0.26 -0.11 0.08 -0.13 8 1 0.12 0.15 -0.32 -0.19 -0.15 -0.02 -0.12 -0.15 0.27 9 1 -0.09 0.40 0.01 0.15 0.19 0.05 0.10 -0.30 0.00 10 6 0.01 0.02 0.01 0.02 0.01 0.01 0.01 -0.02 0.00 11 1 0.07 -0.22 -0.08 0.12 -0.18 -0.13 0.07 0.31 -0.05 12 1 -0.21 -0.10 -0.14 -0.29 -0.17 -0.12 -0.03 -0.09 0.17 13 1 -0.04 0.06 0.13 -0.16 0.14 0.11 -0.25 0.14 -0.17 14 6 -0.02 0.01 -0.03 -0.02 0.01 0.02 -0.02 0.01 -0.02 15 1 0.05 -0.07 0.41 -0.19 -0.07 -0.15 0.00 -0.07 0.31 16 1 0.00 0.23 -0.03 0.20 -0.16 -0.25 0.05 0.16 -0.08 17 1 0.22 -0.29 0.04 0.21 0.05 0.10 0.23 -0.24 0.05 31 32 33 A A A Frequencies -- 1480.7717 1480.8129 1480.8286 Red. masses -- 1.0411 1.0411 1.0411 Frc consts -- 1.3449 1.3450 1.3450 IR Inten -- 25.6173 25.6092 25.6131 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.01 2 6 0.00 0.01 -0.01 -0.02 -0.01 -0.02 0.01 0.01 -0.02 3 1 -0.11 0.06 -0.05 0.31 0.26 0.12 -0.17 0.14 -0.07 4 1 -0.11 -0.16 0.12 0.12 -0.14 -0.19 -0.18 -0.23 0.20 5 1 0.14 -0.06 0.11 -0.06 0.06 0.35 0.18 -0.08 0.21 6 6 0.02 -0.01 -0.02 0.00 -0.01 0.00 0.01 0.03 -0.01 7 1 -0.24 0.19 0.30 0.00 0.00 0.11 -0.14 0.10 -0.15 8 1 -0.23 -0.19 -0.01 0.00 0.03 -0.14 -0.14 -0.17 0.30 9 1 0.21 0.20 0.07 -0.03 0.18 0.01 0.11 -0.34 0.00 10 6 0.01 -0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.02 0.00 11 1 0.09 0.21 -0.08 -0.15 0.17 0.16 -0.02 -0.34 0.00 12 1 -0.08 -0.10 0.10 0.34 0.21 0.12 -0.06 0.04 -0.21 13 1 -0.22 0.12 -0.12 0.21 -0.18 -0.13 0.19 -0.09 0.18 14 6 0.02 -0.02 -0.02 -0.01 0.01 -0.02 -0.01 0.00 -0.02 15 1 0.23 0.11 0.10 0.03 -0.05 0.31 0.02 -0.05 0.26 16 1 -0.25 0.15 0.32 -0.01 0.18 0.00 0.03 0.17 -0.05 17 1 -0.31 -0.02 -0.13 0.13 -0.24 0.01 0.17 -0.19 0.04 34 35 36 A A A Frequencies -- 3063.2225 3063.2287 3063.2403 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7112 5.7113 5.7113 IR Inten -- 4.8745 4.8729 4.8753 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 3 1 -0.15 -0.04 0.43 -0.03 -0.01 0.08 -0.06 -0.02 0.18 4 1 -0.35 0.01 -0.29 -0.06 0.00 -0.05 -0.16 0.01 -0.13 5 1 0.25 0.38 -0.04 0.04 0.06 -0.01 0.11 0.16 -0.02 6 6 0.02 0.00 0.02 -0.01 0.00 -0.01 -0.02 0.00 -0.02 7 1 -0.19 -0.29 0.04 0.06 0.10 -0.01 0.18 0.28 -0.03 8 1 -0.19 0.27 0.08 0.07 -0.10 -0.03 0.19 -0.27 -0.08 9 1 0.12 0.03 -0.33 -0.04 -0.01 0.12 -0.11 -0.02 0.31 10 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 -0.03 11 1 0.05 0.00 0.04 -0.22 0.01 -0.18 0.32 -0.01 0.25 12 1 -0.03 0.04 0.01 0.16 -0.23 -0.06 -0.23 0.32 0.08 13 1 -0.03 -0.05 0.00 0.15 0.23 -0.02 -0.22 -0.34 0.03 14 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.01 -0.01 0.00 15 1 -0.02 0.03 0.01 -0.28 0.38 0.10 -0.07 0.10 0.03 16 1 0.04 0.00 0.03 0.37 -0.02 0.30 0.09 -0.01 0.08 17 1 0.02 0.00 -0.04 0.16 0.03 -0.45 0.04 0.01 -0.12 37 38 39 A A A Frequencies -- 3065.3293 3156.5605 3156.5875 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7203 6.4917 6.4918 IR Inten -- 0.0002 0.0002 0.0007 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.02 0.01 0.03 0.03 -0.03 -0.03 -0.01 -0.04 3 1 0.09 0.02 -0.27 -0.11 -0.02 0.31 -0.08 -0.02 0.20 4 1 0.22 -0.01 0.18 -0.01 0.01 -0.01 0.33 -0.02 0.26 5 1 -0.16 -0.24 0.03 -0.19 -0.29 0.03 0.11 0.17 -0.03 6 6 0.02 0.00 0.02 -0.03 -0.02 0.03 0.01 -0.04 -0.02 7 1 -0.16 -0.24 0.03 0.18 0.29 -0.03 0.12 0.17 -0.02 8 1 -0.16 0.23 0.06 0.01 -0.02 0.00 -0.23 0.32 0.08 9 1 0.10 0.02 -0.27 0.12 0.02 -0.34 -0.06 -0.02 0.18 10 6 0.01 0.00 -0.02 -0.04 0.02 -0.01 0.02 0.04 0.01 11 1 0.23 -0.01 0.18 0.28 -0.01 0.23 -0.14 0.01 -0.11 12 1 -0.16 0.23 0.06 0.19 -0.28 -0.08 0.13 -0.17 -0.05 13 1 -0.16 -0.24 0.03 0.00 0.01 0.00 -0.22 -0.33 0.04 14 6 -0.01 -0.02 0.00 0.04 -0.03 0.01 -0.01 0.01 0.05 15 1 -0.17 0.23 0.06 -0.21 0.30 0.08 0.11 -0.15 -0.03 16 1 0.22 -0.01 0.18 -0.27 0.01 -0.22 -0.17 0.01 -0.13 17 1 0.10 0.02 -0.27 0.00 -0.01 0.02 0.14 0.03 -0.38 40 41 42 A A A Frequencies -- 3157.0441 3157.0595 3157.0902 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4818 6.4819 6.4820 IR Inten -- 0.0002 0.0005 0.0001 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.03 0.00 0.01 -0.01 0.05 0.02 0.02 -0.02 3 1 0.03 0.00 -0.11 0.15 0.03 -0.40 -0.08 -0.01 0.23 4 1 0.25 -0.02 0.21 -0.30 0.01 -0.23 0.00 0.00 0.00 5 1 0.23 0.37 -0.04 0.03 0.04 0.00 -0.13 -0.21 0.02 6 6 0.01 0.05 0.00 0.03 -0.02 -0.04 0.02 0.02 -0.02 7 1 -0.24 -0.36 0.04 -0.02 -0.05 0.00 -0.14 -0.21 0.02 8 1 0.20 -0.26 -0.07 -0.21 0.30 0.07 0.01 0.00 0.00 9 1 -0.03 0.00 0.09 -0.14 -0.04 0.40 -0.08 -0.02 0.24 10 6 -0.01 0.01 0.00 -0.04 0.03 -0.01 -0.03 -0.05 -0.01 11 1 0.07 0.00 0.06 0.32 -0.01 0.26 0.20 -0.02 0.16 12 1 0.05 -0.07 -0.02 0.24 -0.33 -0.10 -0.14 0.19 0.05 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.27 0.41 -0.05 14 6 0.05 -0.03 0.01 0.01 0.00 0.00 -0.01 0.01 0.06 15 1 -0.24 0.35 0.10 -0.03 0.04 0.01 0.13 -0.19 -0.04 16 1 -0.32 0.01 -0.26 -0.04 0.00 -0.03 -0.21 0.01 -0.16 17 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.17 0.04 -0.46 43 44 45 A A A Frequencies -- 3158.9809 3158.9900 3159.0052 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4944 6.4945 6.4945 IR Inten -- 3.7148 3.7157 3.7177 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.02 -0.03 0.02 0.02 -0.03 0.00 0.01 -0.04 3 1 -0.03 -0.01 0.06 -0.11 -0.02 0.32 -0.12 -0.02 0.33 4 1 0.35 -0.02 0.28 0.06 0.00 0.04 0.15 0.00 0.11 5 1 0.20 0.31 -0.04 -0.16 -0.24 0.02 -0.08 -0.13 0.01 6 6 -0.01 -0.02 0.01 0.01 0.05 -0.01 0.03 -0.02 -0.04 7 1 0.10 0.15 -0.01 -0.25 -0.38 0.04 -0.02 -0.04 0.00 8 1 -0.03 0.04 0.01 0.18 -0.23 -0.07 -0.23 0.32 0.08 9 1 0.04 0.01 -0.11 -0.05 0.00 0.16 -0.15 -0.04 0.42 10 6 -0.05 -0.02 -0.02 -0.01 0.05 0.00 0.01 -0.02 0.00 11 1 0.37 -0.02 0.31 0.08 0.00 0.07 -0.06 0.00 -0.05 12 1 0.06 -0.10 -0.03 0.25 -0.34 -0.10 -0.13 0.18 0.05 13 1 0.19 0.30 -0.04 -0.18 -0.27 0.03 0.07 0.10 -0.01 14 6 -0.03 0.02 -0.03 -0.03 0.02 -0.02 0.03 -0.02 -0.05 15 1 0.12 -0.17 -0.05 0.12 -0.18 -0.05 -0.22 0.31 0.08 16 1 0.30 -0.01 0.24 0.24 -0.01 0.20 0.07 -0.01 0.04 17 1 -0.06 -0.01 0.14 -0.04 -0.01 0.10 -0.16 -0.04 0.44 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.40962 545.41903 545.43061 X 0.99998 -0.00485 0.00346 Y 0.00485 0.99999 -0.00024 Z -0.00345 0.00026 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15881 0.15880 0.15880 Rotational constants (GHZ): 3.30896 3.30891 3.30884 Zero-point vibrational energy 400899.6 (Joules/Mol) 95.81731 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 226.01 277.17 277.82 277.92 318.34 (Kelvin) 318.49 387.18 387.28 387.54 883.96 1085.91 1086.00 1086.12 1182.31 1182.39 1182.58 1398.31 1398.47 1457.46 1457.50 1457.60 1957.40 1957.43 1957.48 1997.15 2091.43 2091.56 2091.59 2102.25 2102.31 2130.50 2130.56 2130.58 4407.29 4407.30 4407.31 4410.32 4541.58 4541.62 4542.28 4542.30 4542.34 4545.06 4545.08 4545.10 Zero-point correction= 0.152695 (Hartree/Particle) Thermal correction to Energy= 0.161224 Thermal correction to Enthalpy= 0.162168 Thermal correction to Gibbs Free Energy= 0.121157 Sum of electronic and zero-point Energies= -500.674315 Sum of electronic and thermal Energies= -500.665787 Sum of electronic and thermal Enthalpies= -500.664842 Sum of electronic and thermal Free Energies= -500.705853 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.169 30.302 86.314 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.587 Vibrational 99.392 24.340 20.288 Vibration 1 0.621 1.895 2.585 Vibration 2 0.635 1.850 2.202 Vibration 3 0.635 1.849 2.198 Vibration 4 0.635 1.849 2.197 Vibration 5 0.648 1.809 1.949 Vibration 6 0.648 1.809 1.948 Vibration 7 0.673 1.730 1.602 Vibration 8 0.674 1.730 1.601 Vibration 9 0.674 1.730 1.600 Vibration 10 0.974 1.001 0.426 Q Log10(Q) Ln(Q) Total Bot 0.186965D-55 -55.728240 -128.319016 Total V=0 0.320812D+15 14.506251 33.401877 Vib (Bot) 0.379590D-68 -68.420685 -157.544449 Vib (Bot) 1 0.128815D+01 0.109967 0.253208 Vib (Bot) 2 0.103791D+01 0.016160 0.037209 Vib (Bot) 3 0.103533D+01 0.015078 0.034718 Vib (Bot) 4 0.103492D+01 0.014906 0.034323 Vib (Bot) 5 0.893534D+00 -0.048889 -0.112571 Vib (Bot) 6 0.893073D+00 -0.049113 -0.113087 Vib (Bot) 7 0.718488D+00 -0.143580 -0.330606 Vib (Bot) 8 0.718276D+00 -0.143709 -0.330901 Vib (Bot) 9 0.717726D+00 -0.144041 -0.331667 Vib (Bot) 10 0.239439D+00 -0.620804 -1.429455 Vib (V=0) 0.651339D+02 1.813807 4.176445 Vib (V=0) 1 0.188179D+01 0.274570 0.632222 Vib (V=0) 2 0.165207D+01 0.218028 0.502027 Vib (V=0) 3 0.164974D+01 0.217416 0.500618 Vib (V=0) 4 0.164937D+01 0.217319 0.500395 Vib (V=0) 5 0.152392D+01 0.182961 0.421283 Vib (V=0) 6 0.152351D+01 0.182846 0.421019 Vib (V=0) 7 0.137534D+01 0.138411 0.318703 Vib (V=0) 8 0.137517D+01 0.138356 0.318576 Vib (V=0) 9 0.137472D+01 0.138214 0.318249 Vib (V=0) 10 0.105437D+01 0.022995 0.052948 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144193D+06 5.158943 11.878905 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000006380 0.000035213 0.000005232 2 6 -0.000006227 -0.000001757 0.000005978 3 1 -0.000015139 0.000003516 -0.000029851 4 1 -0.000022263 0.000002820 0.000021366 5 1 0.000015801 -0.000026230 0.000006193 6 6 -0.000004559 -0.000016122 0.000005097 7 1 0.000006456 -0.000026444 0.000008424 8 1 0.000016356 0.000025134 0.000008286 9 1 -0.000009525 -0.000004882 -0.000031810 10 6 -0.000006707 0.000004971 -0.000004713 11 1 -0.000024952 -0.000001429 0.000013773 12 1 0.000017308 0.000026856 0.000003325 13 1 0.000017555 -0.000027940 -0.000003759 14 6 0.000014109 -0.000010601 -0.000005747 15 1 0.000017988 0.000023510 0.000005930 16 1 -0.000022927 -0.000001262 0.000019746 17 1 0.000000347 -0.000005352 -0.000027470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035213 RMS 0.000016369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00094 0.00148 0.00149 0.00149 0.00416 Eigenvalues --- 0.00416 0.00714 0.00714 0.00715 0.03870 Eigenvalues --- 0.03870 0.03871 0.03919 0.05230 0.05231 Eigenvalues --- 0.05231 0.06185 0.06186 0.09887 0.09888 Eigenvalues --- 0.09888 0.10171 0.10172 0.10172 0.11145 Eigenvalues --- 0.11145 0.15987 0.15987 0.15987 0.20335 Eigenvalues --- 0.35735 0.35739 0.35744 0.56646 0.64951 Eigenvalues --- 0.64953 0.64961 0.72699 0.72701 0.72702 Eigenvalues --- 0.83489 0.83493 0.83499 0.86487 0.86488 Angle between quadratic step and forces= 81.47 degrees. Linear search not attempted -- first point. TrRot= 0.000002 0.000042 0.000001 0.000006 -0.000004 0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 Y1 -0.00001 0.00004 0.00000 0.00023 0.00027 0.00027 Z1 0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 X2 1.94121 -0.00001 0.00000 -0.00020 -0.00024 1.94097 Y2 2.73256 0.00000 0.00000 0.00014 0.00020 2.73276 Z2 0.73973 0.00001 0.00000 0.00012 0.00012 0.73986 X3 2.64382 -0.00002 0.00000 -0.00114 -0.00118 2.64264 Y3 2.59340 0.00000 0.00000 0.00056 0.00064 2.59403 Z3 2.67772 -0.00003 0.00000 0.00038 0.00040 2.67811 X4 3.54931 -0.00002 0.00000 0.00035 0.00032 3.54963 Y4 2.82498 0.00000 0.00000 -0.00023 -0.00014 2.82484 Z4 -0.55421 0.00002 0.00000 0.00091 0.00092 -0.55329 X5 0.82516 0.00002 0.00000 0.00008 0.00002 0.82518 Y5 4.46101 -0.00003 0.00000 0.00012 0.00017 4.46118 Z5 0.55087 0.00001 0.00000 -0.00074 -0.00074 0.55013 X6 -2.66299 0.00000 0.00000 0.00010 0.00009 -2.66290 Y6 -0.13082 -0.00002 0.00000 -0.00019 -0.00019 -0.13101 Z6 2.16187 0.00001 0.00000 -0.00002 -0.00003 2.16184 X7 -3.80242 0.00001 0.00000 0.00045 0.00043 -3.80199 Y7 1.58306 -0.00003 0.00000 0.00009 0.00009 1.58315 Z7 1.97995 0.00001 0.00000 0.00124 0.00123 1.98118 X8 -3.84145 0.00002 0.00000 -0.00033 -0.00031 -3.84176 Y8 -1.77169 0.00003 0.00000 0.00045 0.00044 -1.77125 Z8 1.72880 0.00001 0.00000 -0.00084 -0.00085 1.72795 X9 -1.98402 -0.00001 0.00000 0.00021 0.00020 -1.98382 Y9 -0.28433 0.00000 0.00000 -0.00161 -0.00159 -0.28593 Z9 4.10718 -0.00003 0.00000 -0.00026 -0.00027 4.10691 X10 -1.15404 -0.00001 0.00000 0.00014 0.00015 -1.15389 Y10 0.25496 0.00000 0.00000 -0.00011 -0.00008 0.25488 Z10 -3.22260 0.00000 0.00000 -0.00001 -0.00001 -3.22261 X11 0.43842 -0.00002 0.00000 0.00008 0.00009 0.43851 Y11 0.33456 0.00000 0.00000 -0.00151 -0.00146 0.33310 Z11 -4.53657 0.00001 0.00000 -0.00005 -0.00004 -4.53661 X12 -2.32520 0.00002 0.00000 -0.00069 -0.00066 -2.32585 Y12 -1.38375 0.00003 0.00000 0.00043 0.00044 -1.38331 Z12 -3.68283 0.00000 0.00000 0.00055 0.00054 -3.68229 X13 -2.28556 0.00002 0.00000 0.00110 0.00109 -2.28446 Y13 1.97100 -0.00003 0.00000 0.00032 0.00033 1.97134 Z13 -3.43156 0.00000 0.00000 -0.00077 -0.00078 -3.43234 X14 1.87581 0.00001 0.00000 -0.00003 0.00000 1.87581 Y14 -2.85670 -0.00001 0.00000 0.00020 0.00026 -2.85643 Z14 0.32097 -0.00001 0.00000 -0.00008 -0.00008 0.32089 X15 0.72036 0.00002 0.00000 -0.00048 -0.00042 0.71994 Y15 -4.51135 0.00002 0.00000 0.00027 0.00032 -4.51103 Z15 -0.12159 0.00001 0.00000 0.00118 0.00119 -0.12040 X16 3.48375 -0.00002 0.00000 -0.00090 -0.00086 3.48288 Y16 -2.79250 0.00000 0.00000 -0.00047 -0.00039 -2.79289 Z16 -0.97487 0.00002 0.00000 -0.00105 -0.00104 -0.97591 X17 2.57779 0.00000 0.00000 0.00121 0.00124 2.57903 Y17 -3.02424 -0.00001 0.00000 0.00060 0.00067 -3.02357 Z17 2.25692 -0.00003 0.00000 -0.00058 -0.00057 2.25636 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001592 0.001800 YES RMS Displacement 0.000629 0.001200 YES Predicted change in Energy=-4.081415D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-039|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| VM3717|24-May-2019|0||# freq b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine pop=(nbo,full)||VM_FREQUENCY_P(CH3)4+||1,1|P,0.00000 4,-0.000003,0.000012|C,1.027245,1.446006,0.39145|H,1.399048,1.372366,1 .416988|H,1.878213,1.494914,-0.293277|H,0.436654,2.360663,0.291509|C,- 1.409195,-0.069228,1.144012|H,-2.012155,0.83772,1.047747|H,-2.032809,- 0.93754,0.914841|H,-1.0499,-0.150463,2.173428|C,-0.61069,0.134918,-1.7 05325|H,0.232001,0.17704,-2.400647|H,-1.230442,-0.732249,-1.94887|H,-1 .209465,1.04301,-1.815905|C,0.992636,-1.511699,0.16985|H,0.381198,-2.3 87305,-0.064342|H,1.84352,-1.477727,-0.51588|H,1.364108,-1.60036,1.194 312||Version=EM64W-G09RevD.01|State=1-A|HF=-500.82701|RMSD=5.742e-009| RMSF=1.637e-005|ZeroPoint=0.1526946|Thermal=0.1612235|Dipole=0.,-0.000 0008,0.0000119|DipoleDeriv=1.2526699,-0.0001051,0.0000146,0.0000111,1. 2526212,-0.0000798,0.0000165,0.0000507,1.2526353,-0.2698323,0.0077644, 0.0021034,0.00774,-0.2644331,0.0029554,0.0020874,0.0029371,-0.2745321, 0.0951791,-0.012008,-0.0384195,-0.0271519,0.0775717,-0.0070651,-0.0160 341,0.0302442,0.0337027,0.0554217,-0.002278,0.0514958,-0.031417,0.0815 62,-0.005128,0.0259131,-0.030039,0.0694496,0.0563118,-0.0017873,-0.017 4127,0.0424576,0.0365912,0.0060702,-0.0142371,-0.0063355,0.1135464,-0. 2649841,0.0005231,-0.0084048,0.0004947,-0.2752893,-0.0004019,-0.008389 6,-0.000424,-0.2685125,0.0689774,0.0483072,0.0080794,0.0157158,0.04618 24,0.0326312,0.0284514,0.0071861,0.0912677,0.0674271,-0.0492972,-0.000 0549,-0.0201729,0.0546595,-0.0383548,0.0255116,-0.0134606,0.0843531,0. 060448,-0.0000285,0.0094389,0.0034094,0.1174555,0.0066063,-0.0365029,0 .0071108,0.0285564,-0.27341,-0.0004371,0.0054098,-0.0004224,-0.2752377 ,-0.0011979,0.0054113,-0.0012015,-0.2602241,0.0396463,0.0010975,-0.002 2947,-0.0023467,0.1176285,0.0051843,0.0436523,0.0046461,0.0491832,0.08 63783,-0.0473625,-0.0077781,-0.0322292,0.0508473,0.0199825,-0.0301861, -0.0173265,0.0692252,0.0882897,0.0471594,-0.0011991,0.0354681,0.049677 9,-0.0226664,-0.0247411,0.0151785,0.0684719,-0.2702158,-0.0078119,0.00 08674,-0.0078046,-0.2634324,-0.0013295,0.0008675,-0.0013547,-0.2751727 ,0.0554305,0.0039748,-0.0172538,-0.0403014,0.0390852,-0.0169504,-0.020 4258,-0.0045451,0.1119459,0.0560822,-0.0049049,0.0514165,0.0276704,0.0 755899,0.0049009,0.0310523,0.0303366,0.0747721,0.0961802,0.0171943,-0. 0360081,0.0288792,0.0789203,0.0148431,-0.0124467,-0.0230035,0.0313317| Polar=60.5237621,0.0000606,60.5231859,0.0004245,0.0000964,60.5225607|P G=C01 [X(C4H12P1)]|NImag=0||0.41923375,-0.00000683,0.41931297,0.000038 78,0.00000558,0.41943844,-0.09291622,-0.04561525,-0.01238468,0.5065212 6,-0.04562834,-0.12477942,-0.01738990,-0.07300804,0.45567291,-0.012398 25,-0.01740603,-0.06524913,-0.01971370,-0.02781098,0.55090204,-0.00706 637,0.00161819,-0.01499458,-0.07648627,0.00831980,-0.09123398,0.078864 62,-0.00775978,0.00090840,-0.02335624,0.00617160,-0.04412693,0.0146771 7,-0.00638682,0.04689849,-0.00111768,-0.00025138,-0.00434749,-0.088055 65,0.01995874,-0.29109133,0.09581056,-0.02025826,0.31002057,-0.0128041 9,-0.00043504,0.00889293,-0.21421041,-0.00728566,0.13875166,0.01073357 ,0.00115745,-0.00779156,0.22653813,-0.01846725,-0.00198389,0.01577126, -0.01140875,-0.04358670,0.01053486,-0.00097236,-0.00095103,0.00099303, 0.01028111,0.04575261,-0.00693826,0.00035144,0.00428896,0.13512402,0.0 0700557,-0.15386946,0.02406392,0.00154276,-0.01591085,-0.14719733,-0.0 0710959,0.16346643,0.00981189,-0.01568382,0.00217000,-0.12474782,0.124 39778,-0.01357896,-0.00573216,0.00837408,0.00059408,-0.01153723,0.0209 5681,-0.00394668,0.13433462,0.01173841,-0.01910383,0.00205102,0.130658 02,-0.24028922,0.02257934,-0.00043042,0.00032515,-0.00025522,-0.002205 46,0.00346969,-0.00036767,-0.13613354,0.25488533,0.00412963,-0.0056330 9,-0.00119155,-0.01313391,0.02082558,-0.04667381,-0.01507839,0.0261350 5,-0.00072367,0.00943832,-0.01780085,0.00194070,0.01560374,-0.02301764 ,0.04657191,-0.12150818,-0.00299759,0.04951463,-0.00708773,0.00085445, 0.00951969,0.00071087,0.00122787,0.00014851,-0.00072548,-0.00230671,-0 .00118688,0.00060401,0.00032872,-0.00000092,0.46079763,-0.00300315,-0. 06066487,0.00241797,-0.01649366,0.00350121,0.01438972,0.00087461,0.000 78559,-0.00005529,-0.00254911,-0.00470346,-0.00217540,0.00119824,0.001 47437,0.00036612,-0.00476505,0.55818379,0.04952812,0.00241718,-0.10079 902,-0.00570716,-0.00043945,0.00766646,0.00053739,0.00072188,0.0003113 7,-0.00139911,-0.00238201,-0.00063995,0.00006593,0.00003257,-0.0002775 7,0.07922867,0.00390521,0.49417119,-0.01328672,0.01808048,-0.00244535, 0.00136475,-0.00035289,-0.00073847,-0.00006410,0.00006445,0.00003995,0 .00035235,-0.00001935,0.00019841,-0.00050954,-0.00079743,0.00015165,-0 .12908489,0.13109554,-0.01590742,0.13573680,-0.00208987,0.00224462,-0. 00099313,0.00025179,0.00016618,-0.00029758,-0.00005871,0.00001679,0.00 001686,0.00009713,0.00004792,0.00001192,-0.00015098,0.00001723,0.00011 782,0.12648384,-0.23703348,0.02163338,-0.13744188,0.25270415,0.0101652 0,-0.01673202,0.00056689,-0.00120867,0.00023935,0.00027200,-0.00009985 ,0.00003911,0.00001471,-0.00018851,-0.00017262,-0.00018098,0.00022045, 0.00035811,0.00020537,-0.01302152,0.01803058,-0.04558779,0.01416596,-0 .02328137,0.04733958,-0.01367207,-0.01720040,-0.00505339,-0.00296349,0 .00103378,0.00365987,0.00030761,0.00036053,0.00001844,-0.00037446,-0.0 0134990,-0.00050834,0.00012340,0.00002286,0.00008986,-0.13503821,-0.12 947057,-0.03624413,0.01242510,0.01489187,0.00391834,0.14209537,0.00086 106,-0.00002594,0.00095644,0.00079163,0.00031723,-0.00062278,-0.000069 05,-0.00012421,-0.00005425,0.00012676,0.00046642,-0.00006537,0.0001475 6,0.00019418,-0.00009504,-0.12535722,-0.22110381,-0.04789552,-0.016024 47,-0.01817060,-0.00520904,0.13619014,0.23505049,0.01079945,0.01638616 ,0.00319498,0.00344642,-0.00082952,-0.00341960,0.00012121,-0.00010299, 0.00003707,0.00078821,0.00119681,0.00079453,-0.00028058,-0.00030713,-0 .00009718,-0.03262911,-0.04438119,-0.05554545,0.00169200,0.00246281,-0 .00038075,0.03554678,0.05144273,0.05861544,0.00781909,-0.00184998,0.02 324397,0.00097668,0.00037724,-0.00133873,-0.00051610,-0.00049575,-0.00 008824,0.00007637,0.00040327,-0.00008782,-0.00000209,0.00002004,0.0000 0548,-0.07273129,0.00660247,-0.08397771,-0.00520987,-0.00050170,-0.016 83437,-0.00532378,0.00319098,-0.01714780,0.07902557,0.00027586,-0.0020 2396,0.00081011,0.00029423,-0.00020732,-0.00010679,-0.00040800,-0.0000 1262,0.00004608,-0.00001781,0.00002338,-0.00016050,-0.00003828,-0.0000 2296,0.00014974,0.00708473,-0.04602844,0.01957747,0.00689423,-0.000839 58,0.02560296,-0.00668637,0.00297239,-0.02475225,-0.00741635,0.0455084 6,-0.00520558,0.00114170,-0.01631297,-0.00041618,-0.00020089,0.0010412 1,0.00047975,0.00042636,0.00024837,0.00003137,-0.00023646,0.00011969,- 0.00001309,-0.00002808,-0.00000857,-0.09047955,0.01965531,-0.29294255, 0.00009938,-0.00043790,-0.00008386,-0.00090303,0.00090339,-0.00377343, 0.09379206,-0.02112010,0.31125069,-0.07201986,0.00252474,-0.03198488,- 0.00120275,0.00221319,-0.01406776,-0.00160993,-0.00312258,0.00002369,0 .00082917,0.00138609,0.00037979,0.00034325,0.00020161,0.00042999,0.011 56086,-0.00162439,0.02037369,0.00100623,0.00002505,-0.00116251,0.00102 321,0.00012254,-0.00115881,-0.00552652,-0.00016756,0.00312832,0.540121 89,0.00251546,-0.06110710,0.00706370,-0.00679094,0.00594452,-0.0208485 5,-0.00324679,-0.00503248,-0.00017634,0.00073817,0.00078437,0.00059437 ,0.00112069,0.00144084,0.00052790,0.00042197,0.00310913,0.00078529,-0. 00068648,-0.00004757,0.00022890,0.00077414,-0.00005650,-0.00033209,-0. 00013792,0.00025401,0.00004147,0.00407001,0.55753822,-0.03199619,0.007 06820,-0.14993413,-0.00073126,0.00135008,-0.00063115,0.00020940,0.0001 3248,0.00057536,-0.00008247,0.00010037,0.00019321,0.00048939,0.0003586 0,0.00002402,-0.00696557,0.00111208,-0.01056531,-0.00080667,-0.0002654 5,0.00085379,-0.00069259,0.00014557,0.00084383,0.00274899,0.00004693,- 0.00079433,-0.05119029,0.01132056,0.41555027,0.00934021,0.00044488,-0. 00770392,0.00020271,0.00012295,0.00085642,0.00005824,0.00021564,0.0000 7797,-0.00012696,-0.00019332,-0.00016798,-0.00000914,0.00000387,0.0000 0216,-0.00164544,0.00026620,-0.00325658,-0.00012423,-0.00008820,0.0000 0273,-0.00011720,0.00009195,0.00000986,0.00111738,0.00003925,-0.000631 04,-0.20996124,-0.00818536,0.13526198,0.22536168,-0.00168896,-0.002029 87,0.00128520,0.00022028,-0.00024108,0.00000015,-0.00008558,-0.0000404 6,0.00010702,-0.00023734,0.00007918,-0.00022882,0.00004271,-0.00000665 ,-0.00014904,0.00029504,0.00022160,0.00040570,-0.00018571,0.00007217,0 .00025631,0.00022555,0.00009319,-0.00028311,-0.00013552,0.00041261,0.0 0008690,-0.00867511,-0.04489118,0.00682175,0.00887883,0.04429613,0.020 74808,0.00095237,-0.01781716,-0.00007012,0.00009008,0.00184459,-0.0000 9302,0.00038533,0.00020212,-0.00072724,-0.00062026,-0.00024611,0.00001 817,0.00003456,-0.00001847,-0.00363666,0.00040990,-0.00464375,-0.00025 018,-0.00009540,0.00027202,-0.00021769,0.00007444,0.00024428,0.0016976 0,0.00005987,-0.00064286,0.14176423,0.00674261,-0.15686534,-0.14692730 ,-0.00742940,0.16614156,-0.00642492,-0.00627961,-0.00172440,0.00003196 ,0.00065058,-0.00151451,0.00008052,-0.00055290,-0.00001217,0.00028980, 0.00024972,0.00017253,-0.00001764,-0.00013949,-0.00006820,0.00012918,0 .00045466,0.00034255,0.00004166,0.00006049,0.00009621,0.00030461,-0.00 003065,0.00003001,-0.00011825,0.00003806,0.00000759,-0.13455359,-0.127 22563,-0.03364911,-0.01231827,-0.01831260,-0.00713529,0.14078493,0.003 09022,0.00285365,0.00049437,0.00052503,-0.00004463,0.00173882,0.000213 98,0.00066270,0.00016464,-0.00007463,-0.00015293,-0.00001099,0.0000266 2,0.00013106,0.00016722,0.00009045,-0.00008696,-0.00028927,-0.00004580 ,-0.00004613,-0.00005333,0.00002906,0.00017732,-0.00010957,0.00013992, 0.00005752,-0.00004029,-0.12508045,-0.22043675,-0.04776211,0.00116181, -0.00006239,0.00019378,0.13585750,0.23491433,-0.01559448,-0.02261128,- 0.00693819,-0.00132921,0.00204841,-0.00605468,-0.00114776,-0.00172647, 0.00014365,0.00001587,0.00024910,0.00008311,0.00032302,0.00029757,0.00 010665,0.00073678,0.00047420,0.00176961,-0.00005500,-0.00001845,-0.000 03022,0.00061268,0.00025127,-0.00075896,-0.00022229,0.00032610,0.00028 108,-0.03682299,-0.05304418,-0.05670373,0.01121512,0.01761892,0.006250 34,0.03779945,0.05196070,0.06007556,-0.00632242,0.00664741,-0.00074519 ,0.00021520,-0.00026455,0.00065859,0.00021457,-0.00010393,0.00002577,- 0.00007178,0.00008262,-0.00007963,-0.00013713,-0.00044627,-0.00042548, 0.00011616,-0.00050452,0.00027009,0.00029802,0.00002707,0.00005068,0.0 0004139,-0.00007597,0.00008715,-0.00012184,-0.00003401,0.00000283,-0.1 2856101,0.12843968,-0.01366186,-0.01191280,0.01948329,-0.00431392,0.01 152605,-0.01587433,0.00320083,0.13434600,-0.00058971,-0.00076351,0.000 48454,-0.00009422,0.00017546,0.00024416,0.00003880,0.00002049,0.000050 01,-0.00004971,0.00002365,-0.00004723,-0.00002338,0.00011415,-0.000158 85,-0.00020485,-0.00000270,0.00001967,-0.00011481,0.00017583,0.0002386 2,0.00005189,-0.00005585,0.00004748,-0.00010000,0.00010772,0.00001389, 0.12678401,-0.23770097,0.02149671,-0.00247612,0.00230997,-0.00062149,0 .01452792,-0.01816171,0.00330061,-0.13739557,0.25286244,-0.01531814,0. 02390871,-0.00342013,0.00118534,-0.00051039,0.00141622,0.00043140,0.00 016212,-0.00001500,0.00004397,0.00000155,0.00001430,-0.00042007,-0.000 69703,-0.00027113,0.00069856,-0.00075745,0.00169796,0.00060990,-0.0001 2023,-0.00077015,-0.00004816,0.00001532,-0.00001917,-0.00024810,-0.000 34682,0.00023406,-0.01699378,0.02685812,-0.04543598,0.01051523,-0.0184 3897,0.00347672,0.00536535,-0.00621591,0.00050874,0.01640397,-0.024038 43,0.04858920,-0.09079310,0.04608657,-0.00518044,0.01269844,-0.0136655 3,0.00169068,0.00029491,0.00089691,0.00026250,0.00067737,0.00115307,0. 00018723,-0.00345873,-0.00369172,-0.00130506,-0.00671885,0.01741439,-0 .00316675,-0.00301825,-0.00122296,0.00332241,0.00136930,-0.00009544,-0 .00124192,0.00096300,-0.00025232,-0.00044894,-0.00107351,0.00696181,0. 00026950,0.00018938,-0.00021829,-0.00010544,0.00022226,-0.00008522,0.0 0119605,0.00000915,-0.00031381,-0.00142879,0.50999659,0.04607393,-0.13 074296,0.00789444,0.01268399,-0.01242522,0.00243604,0.00063437,0.00127 995,0.00007694,0.00061833,0.00130953,0.00046864,-0.00332518,-0.0024178 9,-0.00112311,-0.00197017,0.00529288,0.00021357,-0.00149357,0.00008509 ,0.00127361,0.00043044,0.00015256,-0.00022842,-0.00019944,-0.00021746, 0.00001817,0.00000393,0.00276171,-0.00081593,-0.00025463,-0.00017145,- 0.00039338,0.00016325,0.00016130,0.00029407,-0.00041072,0.00039676,-0. 00104498,0.07375226,0.44614675,-0.00518271,0.00789036,-0.06144561,0.00 357884,-0.00494764,0.00382097,0.00078074,0.00081212,0.00023637,-0.0003 8850,-0.00004670,-0.00018049,-0.00127927,-0.00122636,-0.00019093,0.008 95943,-0.01493003,0.00551212,0.00349110,0.00106226,-0.00313564,-0.0006 7393,0.00029799,0.00028209,-0.00138352,-0.00005242,0.00105982,-0.01373 514,0.02170861,0.00240349,0.00082167,-0.00032482,0.00178962,0.00068675 ,-0.00044872,0.00142653,-0.00162433,-0.00073168,-0.00647353,-0.0082910 2,0.01262409,0.55704271,0.00988482,0.01451875,0.00435757,-0.00329065,0 .00349307,-0.00074357,-0.00019733,-0.00019802,0.00001652,-0.00007363,- 0.00001581,-0.00015362,0.00120527,0.00108194,0.00029818,0.00057093,-0. 00117777,-0.00010841,0.00011942,-0.00010358,-0.00029131,-0.00048566,0. 00013325,0.00022959,-0.00000238,0.00004063,-0.00000613,0.00031018,-0.0 0115107,0.00031245,-0.00001037,-0.00004403,0.00000981,-0.00012104,0.00 008715,-0.00039589,-0.00001533,-0.00006953,0.00030883,-0.13066923,-0.1 2335468,-0.03300535,0.14063245,-0.01289361,-0.01929054,-0.00485765,0.0 0386019,-0.00288450,0.00085651,0.00013222,0.00027192,-0.00001190,0.000 11689,0.00030643,0.00011149,-0.00116143,-0.00078992,-0.00041196,-0.000 30742,0.00153292,0.00023725,-0.00003472,0.00013137,0.00034751,0.000781 42,0.00006748,-0.00038217,-0.00002158,-0.00000456,0.00002981,-0.000237 99,0.00157538,-0.00013677,-0.00000407,-0.00002225,-0.00003573,0.000511 17,-0.00003498,0.00074376,0.00015254,0.00019691,-0.00029102,-0.1296162 9,-0.22377451,-0.04920028,0.13474917,0.23727947,0.00238318,0.00282686, -0.00107896,-0.00071761,0.00075429,0.00010845,0.00006122,0.00028203,0. 00014524,-0.00016517,-0.00031240,-0.00001291,0.00013763,0.00021681,0.0 0047160,-0.00005911,-0.00009188,-0.00029580,0.00008830,0.00012710,-0.0 0003121,0.00026618,-0.00014278,0.00012827,-0.00000261,-0.00014736,-0.0 0002474,0.00038678,-0.00030875,-0.00007522,0.00000486,0.00014755,-0.00 000092,-0.00034586,0.00020169,-0.00013440,-0.00004993,-0.00015208,0.00 003830,-0.03345226,-0.04744490,-0.05726208,0.03680026,0.05165336,0.057 86890,-0.01238145,-0.00058955,0.00850833,0.00063722,-0.00053953,-0.000 47146,0.00004028,-0.00005727,-0.00004016,0.00038744,0.00030605,0.00006 026,-0.00007536,-0.00008329,-0.00017236,-0.00060917,0.00262085,-0.0009 6377,-0.00034594,-0.00021969,0.00073366,0.00035104,-0.00007560,-0.0001 9729,0.00006773,0.00001061,0.00003861,0.00077815,-0.00071765,-0.000187 45,-0.00009939,0.00033978,-0.00067233,-0.00007250,0.00004525,0.0000511 3,0.00028538,0.00006225,0.00001996,-0.21420616,-0.00949992,0.13848281, -0.01197412,0.00106953,0.01009467,0.22652387,0.01959558,0.00008360,-0. 01657600,-0.00114669,0.00138194,0.00028652,0.00007138,-0.00002523,-0.0 0001395,-0.00034180,-0.00085070,0.00002750,0.00004759,0.00027106,0.000 35887,0.00235101,-0.00540136,0.00170109,0.00143137,0.00061268,-0.00124 019,-0.00001835,0.00002112,0.00020770,-0.00038791,-0.00002378,0.000213 63,-0.00142471,0.00092295,0.00000786,0.00020230,-0.00005989,0.00066063 ,-0.00006745,0.00001758,-0.00000248,-0.00028237,-0.00010765,-0.0002786 3,-0.00490234,-0.04302492,0.00291578,-0.01981110,0.00119473,0.01743104 ,0.00757862,0.04583265,-0.00410785,-0.00081643,0.00176523,0.00000605,- 0.00023699,-0.00020976,0.00009135,-0.00005271,-0.00004952,0.00000832,- 0.00018238,0.00017877,-0.00015101,-0.00006514,0.00002443,-0.00079437,0 .00148927,-0.00005493,-0.00029857,0.00004961,0.00061965,0.00019863,0.0 0001372,-0.00015230,-0.00014419,0.00014143,0.00017659,0.00015302,-0.00 049438,0.00010622,-0.00012335,0.00025775,-0.00011113,-0.00009055,0.000 04969,0.00002107,0.00013242,-0.00002159,0.00004241,0.13560326,0.006510 77,-0.15444930,-0.00699353,0.00035298,0.00464537,-0.14739610,-0.007158 99,0.16342286,-0.00689427,0.00073705,-0.01450940,0.00025713,-0.0007183 1,0.00066249,0.00036707,0.00020853,0.00008746,0.00003996,-0.00008528,0 .00008037,-0.00019559,-0.00012786,0.00003531,0.00065959,-0.00093873,0. 00038461,0.00029923,0.00004032,0.00013110,-0.00006617,0.00007254,-0.00 009517,-0.00049370,0.00034309,0.00052364,-0.00146453,0.00309990,0.0006 7173,0.00005543,0.00009766,-0.00008871,0.00021524,-0.00010654,0.000416 69,0.00009039,-0.00003317,-0.00112548,-0.07648256,0.00614781,-0.091237 55,-0.00588332,0.00290396,-0.01543052,0.01069298,-0.00289513,0.0239064 8,0.07880313,0.00797701,-0.00288736,0.02393829,-0.00089922,0.00142557, -0.00065059,-0.00024562,-0.00085654,-0.00033673,0.00006072,-0.00003449 ,0.00005187,0.00020452,0.00030740,-0.00025873,-0.00122908,0.00092357,- 0.00064402,-0.00036896,-0.00013667,0.00007350,-0.00006609,0.00002452,- 0.00003523,0.00051223,0.00004457,-0.00046691,0.00300162,-0.00505858,-0 .00098092,-0.00022599,0.00004038,-0.00040792,0.00009496,0.00005102,-0. 00016186,0.00055964,0.00040901,0.00179406,0.00779891,-0.04481212,0.024 59742,-0.00817838,0.00424464,-0.02504060,-0.00025043,-0.00084478,0.000 16338,-0.00874585,0.04715986,0.00006670,0.00050166,-0.00072016,0.00012 749,0.00009366,0.00012699,0.00006064,0.00018025,0.00020302,-0.00003077 ,0.00001628,-0.00003894,0.00004725,0.00003568,0.00010822,-0.00003257,0 .00014086,0.00022343,-0.00003500,0.00002773,0.00005660,0.00003050,-0.0 0001611,0.00000635,-0.00001272,-0.00007445,0.00017180,0.00047664,-0.00 066723,0.00045501,0.00004219,-0.00013308,0.00012451,0.00003963,-0.0000 4074,-0.00004619,0.00006799,-0.00012436,0.00038716,-0.08791102,0.01924 039,-0.29043612,-0.00063540,0.00099482,-0.00448989,-0.00788852,0.00145 963,-0.01597565,0.09558696,-0.02163500,0.30984387||-0.00000638,-0.0000 3521,-0.00000523,0.00000623,0.00000176,-0.00000598,0.00001514,-0.00000 352,0.00002985,0.00002226,-0.00000282,-0.00002137,-0.00001580,0.000026 23,-0.00000619,0.00000456,0.00001612,-0.00000510,-0.00000646,0.0000264 4,-0.00000842,-0.00001636,-0.00002513,-0.00000829,0.00000952,0.0000048 8,0.00003181,0.00000671,-0.00000497,0.00000471,0.00002495,0.00000143,- 0.00001377,-0.00001731,-0.00002686,-0.00000332,-0.00001756,0.00002794, 0.00000376,-0.00001411,0.00001060,0.00000575,-0.00001799,-0.00002351,- 0.00000593,0.00002293,0.00000126,-0.00001975,-0.00000035,0.00000535,0. 00002747|||@ ON A CLEAR DISK YOU CAN SEEK FOREVER. Job cpu time: 0 days 0 hours 3 minutes 36.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 24 12:33:32 2019.