Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88860/Gau-22546.inp" -scrdir="/home/scan-user-1/run/88860/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22547. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 2-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6622940.cx1b/rwf ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ultrafi ne scf=conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -2.90052 -0.11414 0.00005 H -3.25337 0.91733 0.00199 H -3.25357 -0.62817 -0.89415 H -3.25348 -0.63149 0.89237 C -0.88799 0.59957 -1.23117 C -0.88786 0.59498 1.23371 C -0.88807 -1.53739 -0.0027 H -1.2567 0.08002 -2.11581 H -1.2565 1.6255 -1.21962 H 0.20212 0.59395 -1.22171 H -1.25645 0.07213 2.11645 H 0.20225 0.58941 1.2241 H -1.25639 1.62094 1.22602 H 0.20204 -1.52646 -0.00272 H -1.25667 -2.04368 0.88963 H -1.25674 -2.04035 -0.89689 N -1.39108 -0.11426 -0.00003 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900515 -0.114143 0.000051 2 1 0 -3.253372 0.917328 0.001986 3 1 0 -3.253574 -0.628166 -0.894151 4 1 0 -3.253481 -0.631487 0.892372 5 6 0 -0.887989 0.599568 -1.231168 6 6 0 -0.887857 0.594977 1.233706 7 6 0 -0.888067 -1.537394 -0.002704 8 1 0 -1.256695 0.080021 -2.115808 9 1 0 -1.256501 1.625497 -1.219615 10 1 0 0.202117 0.593948 -1.221714 11 1 0 -1.256451 0.072127 2.116445 12 1 0 0.202249 0.589413 1.224104 13 1 0 -1.256385 1.620936 1.226024 14 1 0 0.202044 -1.526458 -0.002723 15 1 0 -1.256674 -2.043677 0.889626 16 1 0 -1.256741 -2.040350 -0.896886 17 7 0 -1.391084 -0.114261 -0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090158 0.000000 3 H 1.090169 1.786509 0.000000 4 H 1.090168 1.786509 1.786526 0.000000 5 C 2.464862 2.686387 2.686430 3.408881 0.000000 6 C 2.464863 2.686393 3.408881 2.686429 2.464878 7 C 2.464873 3.408863 2.686447 2.686450 2.464900 8 H 2.686392 3.028672 2.445711 3.680020 1.090166 9 H 2.686394 2.445671 3.028733 3.679999 1.090167 10 H 3.408875 3.680003 3.680035 4.232282 1.090161 11 H 2.686404 3.028695 3.680027 2.445722 3.408881 12 H 3.408877 3.680002 4.232283 3.680042 2.686463 13 H 2.686386 2.445668 3.679995 3.028717 2.686392 14 H 3.408887 4.232258 3.680064 3.680057 2.686491 15 H 2.686384 3.679981 3.028719 2.445716 3.408877 16 H 2.686403 3.679995 2.445734 3.028747 2.686427 17 N 1.509431 2.128919 2.128948 2.128949 1.509424 6 7 8 9 10 6 C 0.000000 7 C 2.464897 0.000000 8 H 3.408880 2.686471 0.000000 9 H 2.686383 3.408885 1.786521 0.000000 10 H 2.686472 2.686467 1.786521 1.786523 0.000000 11 H 1.090166 2.686458 4.232260 3.679980 3.680085 12 H 1.090162 2.686476 3.680083 3.028726 2.445822 13 H 1.090167 3.408882 3.679981 2.445643 3.028754 14 H 2.686471 1.090166 3.028832 3.680082 2.445825 15 H 2.686431 1.090159 3.680044 4.232226 3.680067 16 H 3.408878 1.090159 2.445760 3.680026 3.028747 17 N 1.509423 1.509417 2.128926 2.128911 2.128935 11 12 13 14 15 11 H 0.000000 12 H 1.786523 0.000000 13 H 1.786521 1.786521 0.000000 14 H 3.028788 2.445816 3.680071 0.000000 15 H 2.445754 3.028778 3.680021 1.786522 0.000000 16 H 3.680044 3.680068 4.232229 1.786523 1.786515 17 N 2.128927 2.128936 2.128910 2.128935 2.128896 16 17 16 H 0.000000 17 N 2.128901 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174897 4.6174496 4.6174111 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0903642004 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 off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473599. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -214.181273221 A.U. after 12 cycles NFock= 12 Conv=0.75D-09 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19645 -0.92556 -0.92556 -0.92555 -0.80746 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06862 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37132 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54824 0.54825 0.54825 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73003 0.73119 0.73119 0.73119 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27494 1.27495 1.27497 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58820 1.61879 1.61880 Alpha virt. eigenvalues -- 1.61881 1.63902 1.63902 1.69275 1.69276 Alpha virt. eigenvalues -- 1.69278 1.82226 1.82226 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86856 1.86858 1.86859 1.90598 1.91320 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92364 1.92365 2.10497 Alpha virt. eigenvalues -- 2.10498 2.10499 2.21820 2.21821 2.21821 Alpha virt. eigenvalues -- 2.40721 2.40721 2.44140 2.44141 2.44142 Alpha virt. eigenvalues -- 2.47239 2.47842 2.47842 2.47843 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71266 2.71267 2.75276 Alpha virt. eigenvalues -- 2.75277 2.75277 2.95984 3.03761 3.03761 Alpha virt. eigenvalues -- 3.03761 3.20524 3.20525 3.20525 3.23326 Alpha virt. eigenvalues -- 3.23327 3.23328 3.32453 3.32453 3.96324 Alpha virt. eigenvalues -- 4.31130 4.33175 4.33175 4.33176 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 1 1 C 1S 0.00000 0.82798 -0.02215 -0.26367 0.48005 2 2S -0.00003 0.04192 -0.00112 -0.01332 0.02351 3 2PX 0.00027 0.00076 -0.00002 -0.00024 0.00035 4 2PY 0.00000 0.00004 0.00000 0.00015 0.00001 5 2PZ 0.00000 0.00000 0.00015 0.00000 0.00000 6 3S -0.00017 -0.01442 0.00038 0.00447 -0.00524 7 3PX -0.00007 -0.00157 0.00004 0.00045 0.00034 8 3PY 0.00000 -0.00045 0.00001 -0.00151 -0.00006 9 3PZ 0.00000 -0.00004 -0.00157 0.00000 0.00000 10 4XX 0.00027 -0.00744 0.00020 0.00237 -0.00441 11 4YY 0.00001 -0.00725 0.00019 0.00236 -0.00443 12 4ZZ 0.00001 -0.00727 0.00019 0.00228 -0.00443 13 4XY 0.00000 -0.00004 0.00000 -0.00012 0.00000 14 4XZ 0.00000 0.00000 -0.00013 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 16 2 H 1S -0.00002 0.00006 0.00000 0.00016 -0.00015 17 2S -0.00004 0.00239 -0.00006 0.00011 0.00106 18 3PX -0.00005 0.00004 0.00000 0.00002 -0.00003 19 3PY 0.00002 0.00017 0.00000 -0.00005 0.00005 20 3PZ 0.00000 0.00000 0.00010 0.00000 0.00000 21 3 H 1S -0.00002 -0.00001 -0.00014 -0.00008 -0.00015 22 2S -0.00004 0.00202 -0.00077 -0.00107 0.00102 23 3PX -0.00005 0.00002 -0.00002 -0.00002 -0.00003 24 3PY -0.00001 -0.00006 -0.00004 0.00010 -0.00002 25 3PZ -0.00001 -0.00016 0.00003 0.00000 -0.00005 26 4 H 1S -0.00002 0.00000 0.00014 -0.00008 -0.00015 27 2S -0.00004 0.00206 0.00066 -0.00107 0.00102 28 3PX -0.00005 0.00003 0.00002 -0.00002 -0.00003 29 3PY -0.00001 -0.00006 0.00005 0.00010 -0.00002 30 3PZ 0.00001 0.00016 0.00002 0.00000 0.00005 31 5 C 1S 0.00000 -0.36836 0.71051 -0.32909 0.48704 32 2S -0.00003 -0.01866 0.03597 -0.01663 0.02387 33 2PX -0.00009 0.00024 -0.00018 0.00004 -0.00012 34 2PY -0.00013 0.00017 -0.00025 0.00026 -0.00017 35 2PZ 0.00022 -0.00022 0.00058 -0.00020 0.00030 36 3S -0.00017 0.00645 -0.01239 0.00562 -0.00536 37 3PX 0.00002 -0.00152 0.00006 0.00044 -0.00007 38 3PY 0.00003 -0.00046 0.00003 -0.00151 -0.00020 39 3PZ -0.00005 -0.00002 -0.00162 0.00001 0.00025 40 4XX 0.00004 0.00333 -0.00622 0.00286 -0.00449 41 4YY 0.00007 0.00323 -0.00623 0.00301 -0.00448 42 4ZZ 0.00018 0.00321 -0.00640 0.00288 -0.00448 43 4XY 0.00005 0.00005 -0.00002 -0.00001 0.00000 44 4XZ -0.00008 -0.00009 0.00003 0.00001 0.00000 45 4YZ -0.00012 -0.00004 0.00004 -0.00009 -0.00001 46 6 C 1S 0.00000 -0.40410 -0.69343 -0.32418 0.48660 47 2S -0.00003 -0.02047 -0.03511 -0.01638 0.02384 48 2PX -0.00009 0.00025 0.00017 0.00004 -0.00012 49 2PY -0.00013 0.00018 0.00024 0.00026 -0.00016 50 2PZ -0.00022 0.00025 0.00057 0.00020 -0.00030 51 3S -0.00017 0.00707 0.01209 0.00553 -0.00535 52 3PX 0.00002 -0.00152 0.00002 0.00044 -0.00007 53 3PY 0.00003 -0.00046 -0.00001 -0.00151 -0.00020 54 3PZ 0.00005 -0.00007 -0.00162 -0.00001 -0.00025 55 4XX 0.00004 0.00364 0.00606 0.00281 -0.00449 56 4YY 0.00007 0.00355 0.00608 0.00297 -0.00448 57 4ZZ 0.00018 0.00353 0.00625 0.00284 -0.00448 58 4XY 0.00005 0.00005 0.00002 -0.00001 0.00000 59 4XZ 0.00008 0.00009 0.00003 -0.00001 0.00000 60 4YZ 0.00011 0.00005 0.00004 0.00009 0.00001 61 7 C 1S 0.00000 -0.04044 0.00380 0.83861 0.53020 62 2S -0.00003 -0.00205 0.00019 0.04249 0.02605 63 2PX -0.00009 0.00016 0.00000 -0.00025 -0.00013 64 2PY 0.00025 0.00002 0.00000 0.00073 0.00038 65 2PZ 0.00000 0.00000 0.00015 0.00000 0.00000 66 3S -0.00017 0.00073 -0.00007 -0.01475 -0.00611 67 3PX 0.00002 -0.00151 0.00004 0.00047 -0.00007 68 3PY -0.00006 -0.00044 0.00001 -0.00158 0.00023 69 3PZ 0.00000 -0.00004 -0.00157 0.00000 0.00000 70 4XX 0.00004 0.00046 -0.00004 -0.00736 -0.00487 71 4YY 0.00024 0.00030 -0.00003 -0.00752 -0.00486 72 4ZZ 0.00001 0.00031 -0.00003 -0.00734 -0.00487 73 4XY -0.00009 -0.00009 0.00000 0.00007 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 -0.00014 0.00000 0.00000 76 8 H 1S -0.00002 -0.00012 -0.00008 -0.00008 -0.00015 77 2S -0.00004 -0.00150 0.00139 -0.00126 0.00104 78 3PX 0.00001 0.00010 -0.00007 -0.00003 -0.00002 79 3PY 0.00001 0.00003 -0.00010 0.00010 -0.00002 80 3PZ -0.00005 0.00002 -0.00007 0.00002 -0.00006 81 9 H 1S -0.00002 -0.00004 0.00006 0.00015 -0.00015 82 2S -0.00004 -0.00113 0.00209 -0.00008 0.00108 83 3PX 0.00001 0.00012 -0.00004 0.00003 -0.00002 84 3PY 0.00004 -0.00003 0.00012 -0.00006 0.00006 85 3PZ -0.00004 0.00001 0.00009 0.00000 -0.00001 86 10 H 1S -0.00002 0.00013 0.00006 -0.00007 -0.00016 87 2S -0.00004 -0.00025 0.00207 -0.00120 0.00103 88 3PX 0.00003 -0.00007 0.00012 -0.00005 0.00006 89 3PY 0.00002 0.00003 0.00001 0.00010 0.00001 90 3PZ -0.00004 0.00000 0.00009 0.00001 -0.00001 91 11 H 1S -0.00002 -0.00011 0.00008 -0.00008 -0.00015 92 2S -0.00004 -0.00157 -0.00132 -0.00125 0.00104 93 3PX 0.00001 0.00010 0.00007 -0.00003 -0.00002 94 3PY 0.00001 0.00003 0.00010 0.00010 -0.00002 95 3PZ 0.00005 -0.00002 -0.00007 -0.00002 0.00006 96 12 H 1S -0.00002 0.00013 -0.00007 -0.00007 -0.00016 97 2S -0.00004 -0.00036 -0.00206 -0.00119 0.00103 98 3PX 0.00003 -0.00008 -0.00012 -0.00005 0.00006 99 3PY 0.00002 0.00003 -0.00001 0.00010 0.00001 100 3PZ 0.00004 0.00000 0.00009 -0.00001 0.00001 101 13 H 1S -0.00002 -0.00005 -0.00006 0.00015 -0.00015 102 2S -0.00004 -0.00124 -0.00204 -0.00007 0.00108 103 3PX 0.00001 0.00012 0.00003 0.00003 -0.00002 104 3PY 0.00004 -0.00003 -0.00012 -0.00006 0.00006 105 3PZ 0.00004 0.00000 0.00009 0.00000 0.00001 106 14 H 1S -0.00002 0.00016 0.00000 0.00003 -0.00015 107 2S -0.00004 0.00071 -0.00001 0.00223 0.00116 108 3PX 0.00003 -0.00002 0.00000 0.00015 0.00007 109 3PY -0.00004 0.00002 0.00000 0.00009 -0.00001 110 3PZ 0.00000 0.00000 0.00010 0.00000 0.00000 111 15 H 1S -0.00002 -0.00008 0.00014 0.00002 -0.00015 112 2S -0.00004 -0.00050 0.00073 0.00217 0.00117 113 3PX 0.00001 0.00008 0.00003 -0.00009 -0.00002 114 3PY -0.00005 0.00001 0.00004 0.00000 -0.00004 115 3PZ 0.00001 0.00004 0.00003 0.00015 0.00006 116 16 H 1S -0.00002 -0.00009 -0.00014 0.00002 -0.00015 117 2S -0.00004 -0.00054 -0.00069 0.00217 0.00117 118 3PX 0.00001 0.00008 -0.00004 -0.00009 -0.00002 119 3PY -0.00005 0.00001 -0.00004 0.00000 -0.00004 120 3PZ -0.00001 -0.00004 0.00003 -0.00015 -0.00006 121 17 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 122 2S 0.03465 0.00000 0.00000 -0.00002 0.00050 123 2PX 0.00000 -0.00002 0.00000 0.00001 0.00000 124 2PY 0.00000 -0.00001 0.00000 -0.00002 0.00000 125 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 126 3S 0.00362 0.00001 0.00000 -0.00004 0.00109 127 3PX 0.00000 -0.00065 0.00002 0.00019 0.00001 128 3PY 0.00000 -0.00019 0.00000 -0.00065 -0.00002 129 3PZ 0.00000 -0.00002 -0.00068 0.00000 0.00000 130 4XX -0.00835 -0.00033 0.00001 0.00011 -0.00024 131 4YY -0.00835 0.00009 0.00000 -0.00027 -0.00026 132 4ZZ -0.00835 0.00023 0.00000 0.00019 -0.00024 133 4XY 0.00000 0.00006 0.00000 0.00019 0.00001 134 4XZ 0.00000 0.00001 0.00020 0.00000 0.00000 135 4YZ 0.00000 0.00001 0.00028 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.19645 -0.92556 -0.92556 -0.92555 -0.80746 1 1 C 1S -0.05892 0.01533 0.00472 -0.16762 0.07371 2 2S 0.11088 -0.03008 -0.00926 0.32893 -0.14713 3 2PX 0.07387 -0.00274 -0.00084 0.02996 0.12435 4 2PY 0.00000 -0.04383 0.00203 -0.00395 -0.00001 5 2PZ 0.00000 0.00191 0.04399 0.00141 -0.00001 6 3S 0.03492 -0.02576 -0.00793 0.28176 -0.17540 7 3PX -0.00424 -0.00048 -0.00015 0.00522 0.01676 8 3PY 0.00000 -0.00650 0.00030 -0.00059 0.00000 9 3PZ 0.00000 0.00028 0.00652 0.00021 0.00000 10 4XX 0.01249 0.00031 0.00010 -0.00336 0.01818 11 4YY -0.00690 0.00054 0.00029 -0.00963 -0.00240 12 4ZZ -0.00690 0.00122 0.00025 -0.00957 -0.00240 13 4XY 0.00000 -0.00474 0.00022 -0.00043 0.00000 14 4XZ 0.00000 0.00021 0.00476 0.00015 0.00000 15 4YZ 0.00000 -0.00002 -0.00040 -0.00001 0.00000 16 2 H 1S 0.02342 -0.02691 -0.00221 0.10605 -0.07938 17 2S 0.00347 -0.01060 -0.00029 0.02386 -0.03232 18 3PX 0.00189 -0.00094 -0.00007 0.00352 -0.00073 19 3PY -0.00302 0.00135 0.00026 -0.01010 0.00561 20 3PZ -0.00001 0.00005 0.00104 0.00001 0.00001 21 3 H 1S 0.02342 -0.00197 -0.01828 0.10788 -0.07938 22 2S 0.00347 0.00160 -0.00815 0.02475 -0.03232 23 3PX 0.00189 -0.00005 -0.00064 0.00359 -0.00073 24 3PY 0.00151 -0.00116 -0.00074 0.00497 -0.00280 25 3PZ 0.00262 -0.00018 -0.00034 0.00884 -0.00486 26 4 H 1S 0.02342 -0.00063 0.01140 0.10884 -0.07938 27 2S 0.00347 0.00225 0.00636 0.02522 -0.03232 28 3PX 0.00189 0.00000 0.00041 0.00362 -0.00073 29 3PY 0.00152 -0.00110 0.00052 0.00504 -0.00281 30 3PZ -0.00262 0.00017 0.00022 -0.00883 0.00485 31 5 C 1S -0.05892 0.08006 0.13190 0.06742 0.07372 32 2S 0.11089 -0.15711 -0.25883 -0.13230 -0.14714 33 2PX -0.02462 0.01576 0.02060 -0.03396 -0.04144 34 2PY -0.03494 -0.02715 0.02950 0.01009 -0.05880 35 2PZ 0.06025 -0.02685 -0.00339 -0.02280 0.10142 36 3S 0.03492 -0.13458 -0.22171 -0.11332 -0.17541 37 3PX 0.00141 0.00246 0.00326 -0.00493 -0.00559 38 3PY 0.00201 -0.00385 0.00466 0.00164 -0.00793 39 3PZ -0.00346 -0.00428 -0.00100 -0.00363 0.01367 40 4XX -0.00475 0.00365 0.00631 0.00567 -0.00012 41 4YY -0.00257 0.00678 0.00481 0.00313 0.00220 42 4ZZ 0.00600 0.00035 0.00664 0.00027 0.01129 43 4XY 0.00353 0.00037 -0.00240 0.00140 0.00375 44 4XZ -0.00609 0.00264 0.00203 -0.00218 -0.00646 45 4YZ -0.00864 -0.00088 0.00290 0.00235 -0.00917 46 6 C 1S -0.05892 0.06765 -0.14265 0.05855 0.07372 47 2S 0.11089 -0.13275 0.27992 -0.11490 -0.14714 48 2PX -0.02463 0.01394 -0.01971 -0.03525 -0.04146 49 2PY -0.03471 -0.02983 -0.02749 0.00817 -0.05843 50 2PZ -0.06038 0.02626 -0.00736 0.02249 -0.10163 51 3S 0.03492 -0.11372 0.23978 -0.09842 -0.17541 52 3PX 0.00141 0.00217 -0.00314 -0.00514 -0.00559 53 3PY 0.00199 -0.00427 -0.00438 0.00134 -0.00788 54 3PZ 0.00347 0.00415 -0.00163 0.00356 -0.01370 55 4XX -0.00475 0.00305 -0.00696 0.00525 -0.00011 56 4YY -0.00262 0.00630 -0.00561 0.00281 0.00214 57 4ZZ 0.00605 -0.00024 -0.00663 -0.00017 0.01135 58 4XY 0.00351 0.00059 0.00226 0.00155 0.00372 59 4XZ 0.00610 -0.00245 0.00212 0.00232 0.00648 60 4YZ 0.00860 0.00118 0.00296 -0.00215 0.00913 61 7 C 1S -0.05892 -0.16304 0.00603 0.04165 0.07372 62 2S 0.11089 0.31994 -0.01183 -0.08172 -0.14715 63 2PX -0.02462 -0.01993 0.00212 -0.03774 -0.04144 64 2PY 0.06965 0.02387 -0.00048 -0.02124 0.11724 65 2PZ 0.00013 0.00203 0.04398 0.00138 0.00022 66 3S 0.03492 0.27405 -0.01013 -0.07000 -0.17541 67 3PX 0.00141 -0.00320 0.00032 -0.00553 -0.00559 68 3PY -0.00400 0.00425 -0.00010 -0.00333 0.01580 69 3PZ -0.00001 0.00030 0.00652 0.00020 0.00003 70 4XX -0.00475 -0.00810 0.00022 0.00443 -0.00012 71 4YY 0.01034 -0.00459 0.00024 -0.00154 0.01590 72 4ZZ -0.00690 -0.00925 0.00034 0.00272 -0.00240 73 4XY -0.00704 -0.00314 0.00025 -0.00315 -0.00747 74 4XZ -0.00001 -0.00009 -0.00196 -0.00007 -0.00001 75 4YZ 0.00004 0.00021 0.00435 0.00013 0.00004 76 8 H 1S 0.02342 -0.04120 -0.09533 -0.03452 -0.07938 77 2S 0.00347 -0.00677 -0.02458 -0.00561 -0.03232 78 3PX 0.00080 -0.00117 -0.00282 -0.00209 -0.00240 79 3PY 0.00112 -0.00281 -0.00397 -0.00158 -0.00339 80 3PZ 0.00329 -0.00375 -0.00737 -0.00315 -0.00384 81 9 H 1S 0.02342 -0.06613 -0.07926 -0.03634 -0.07938 82 2S 0.00347 -0.01896 -0.01672 -0.00651 -0.03232 83 3PX 0.00080 -0.00187 -0.00237 -0.00214 -0.00240 84 3PY -0.00341 0.00533 0.00793 0.00357 0.00502 85 3PZ 0.00066 -0.00041 0.00042 -0.00027 0.00103 86 10 H 1S 0.02342 -0.04685 -0.07940 -0.05896 -0.07938 87 2S 0.00347 -0.00953 -0.01679 -0.01757 -0.03232 88 3PX -0.00348 0.00497 0.00827 0.00487 0.00553 89 3PY -0.00039 -0.00081 0.00042 0.00014 -0.00059 90 3PZ 0.00067 -0.00034 0.00040 -0.00038 0.00102 91 11 H 1S 0.02342 -0.03233 0.10067 -0.02819 -0.07938 92 2S 0.00347 -0.00451 0.02540 -0.00400 -0.03232 93 3PX 0.00080 -0.00090 0.00304 -0.00190 -0.00240 94 3PY 0.00113 -0.00244 0.00433 -0.00132 -0.00340 95 3PZ -0.00329 0.00306 -0.00785 0.00266 0.00383 96 12 H 1S 0.02342 -0.03933 0.08693 -0.05359 -0.07938 97 2S 0.00347 -0.00793 0.01868 -0.01642 -0.03232 98 3PX -0.00348 0.00419 -0.00898 0.00432 0.00553 99 3PY -0.00038 -0.00085 -0.00035 0.00012 -0.00059 100 3PZ -0.00067 0.00037 0.00034 0.00040 -0.00102 101 13 H 1S 0.02342 -0.05861 0.08707 -0.03097 -0.07938 102 2S 0.00347 -0.01736 0.01875 -0.00536 -0.03232 103 3PX 0.00080 -0.00164 0.00266 -0.00198 -0.00240 104 3PY -0.00341 0.00458 -0.00859 0.00304 0.00502 105 3PZ -0.00067 0.00046 0.00033 0.00030 -0.00101 106 14 H 1S 0.02342 0.10043 -0.00314 -0.04334 -0.07939 107 2S 0.00347 0.02187 -0.00053 -0.01424 -0.03232 108 3PX -0.00348 -0.01031 0.00036 0.00325 0.00553 109 3PY 0.00077 -0.00011 0.00002 -0.00042 0.00118 110 3PZ 0.00000 0.00005 0.00104 0.00003 0.00000 111 15 H 1S 0.02342 0.10743 0.01060 -0.01794 -0.07939 112 2S 0.00347 0.02529 0.00619 -0.00182 -0.03232 113 3PX 0.00080 0.00332 0.00032 -0.00159 -0.00240 114 3PY 0.00229 0.00499 0.00052 -0.00118 -0.00163 115 3PZ -0.00261 -0.00869 0.00029 0.00156 0.00486 116 16 H 1S 0.02342 0.10609 -0.01907 -0.01890 -0.07939 117 2S 0.00347 0.02464 -0.00832 -0.00228 -0.03232 118 3PX 0.00080 0.00329 -0.00052 -0.00162 -0.00240 119 3PY 0.00228 0.00489 -0.00089 -0.00122 -0.00162 120 3PZ 0.00262 0.00870 -0.00040 -0.00157 -0.00486 121 17 N 1S -0.18456 0.00000 0.00000 0.00000 -0.10171 122 2S 0.37966 0.00000 0.00000 -0.00001 0.23466 123 2PX 0.00000 0.02161 0.00667 -0.23653 -0.00001 124 2PY 0.00000 -0.23641 0.01093 -0.02129 0.00000 125 2PZ 0.00000 0.01029 0.23727 0.00763 0.00000 126 3S 0.43075 0.00001 0.00000 -0.00001 0.36803 127 3PX 0.00000 0.01073 0.00331 -0.11739 0.00000 128 3PY 0.00000 -0.11733 0.00543 -0.01057 0.00000 129 3PZ 0.00000 0.00511 0.11776 0.00379 0.00000 130 4XX -0.00501 -0.00125 -0.00038 0.01361 -0.00606 131 4YY -0.00501 0.01024 -0.00031 -0.00594 -0.00606 132 4ZZ -0.00501 -0.00899 0.00069 -0.00767 -0.00606 133 4XY 0.00000 -0.00785 0.00036 -0.00071 0.00000 134 4XZ 0.00000 0.00034 0.00788 0.00025 0.00000 135 4YZ 0.00000 0.00055 0.01114 0.00036 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62247 -0.62247 1 1 C 1S -0.00758 -0.01168 -0.05023 0.00000 0.00000 2 2S 0.01502 0.02314 0.09951 0.00000 0.00000 3 2PX -0.03472 -0.05348 -0.23005 0.00001 -0.00002 4 2PY 0.17293 0.01775 -0.03021 0.21668 -0.09398 5 2PZ -0.02387 0.17105 -0.03615 -0.09398 -0.21668 6 3S 0.02641 0.04069 0.17499 0.00000 0.00000 7 3PX -0.00871 -0.01342 -0.05773 0.00001 -0.00001 8 3PY 0.06514 0.00668 -0.01138 0.11359 -0.04927 9 3PZ -0.00899 0.06443 -0.01362 -0.04927 -0.11359 10 4XX -0.00295 -0.00455 -0.01955 0.00000 0.00000 11 4YY 0.00664 0.00189 0.00441 0.00563 -0.00248 12 4ZZ -0.00500 0.00063 0.00646 -0.00563 0.00248 13 4XY 0.00574 0.00059 -0.00100 -0.00215 0.00093 14 4XZ -0.00079 0.00568 -0.00120 0.00093 0.00215 15 4YZ 0.00097 -0.00665 0.00140 0.00286 0.00650 16 2 H 1S 0.10120 0.02866 0.06794 0.12143 -0.05293 17 2S 0.06242 0.01475 0.02805 0.07376 -0.03215 18 3PX 0.00268 -0.00006 -0.00207 0.00281 -0.00122 19 3PY -0.00284 -0.00156 -0.00546 -0.00309 0.00136 20 3PZ -0.00035 0.00242 -0.00052 -0.00184 -0.00420 21 3 H 1S -0.02096 -0.06111 0.10726 -0.01487 0.13163 22 2S -0.01574 -0.04269 0.05321 -0.00903 0.07996 23 3PX -0.00134 -0.00301 -0.00078 -0.00034 0.00305 24 3PY 0.00205 -0.00107 0.00305 0.00376 0.00212 25 3PZ -0.00103 0.00012 0.00555 -0.00260 0.00265 26 4 H 1S -0.04243 0.09067 0.07521 -0.10656 -0.07869 27 2S -0.02948 0.05443 0.03270 -0.06473 -0.04780 28 3PX -0.00204 0.00198 -0.00183 -0.00246 -0.00182 29 3PY 0.00151 0.00271 0.00228 0.00099 -0.00419 30 3PZ 0.00127 -0.00182 -0.00518 0.00371 -0.00012 31 5 C 1S 0.03244 -0.03484 0.02123 0.00000 0.00000 32 2S -0.06427 0.06902 -0.04206 0.00000 0.00000 33 2PX -0.06044 0.13204 0.11367 -0.17915 -0.13228 34 2PY 0.05074 0.14897 -0.11022 -0.08960 0.18782 35 2PZ 0.18687 -0.05529 0.10176 -0.12516 0.05484 36 3S -0.11302 0.12138 -0.07397 0.00000 0.00000 37 3PX -0.01654 0.04305 0.04689 -0.09392 -0.06934 38 3PY 0.02795 0.04662 -0.03573 -0.04697 0.09846 39 3PZ 0.05515 -0.00446 0.02836 -0.06561 0.02875 40 4XX -0.00186 0.00284 0.00072 -0.00543 -0.00401 41 4YY -0.00157 -0.00315 -0.00238 0.00178 0.00559 42 4ZZ 0.00903 -0.00571 0.00533 0.00365 -0.00158 43 4XY -0.00253 -0.00893 0.00079 0.00321 -0.00400 44 4XZ -0.00874 0.00577 0.00284 0.00148 -0.00260 45 4YZ -0.00561 0.00631 -0.00942 0.00359 -0.00017 46 6 C 1S 0.02077 0.04766 0.00381 0.00000 0.00000 47 2S -0.04114 -0.09441 -0.00755 0.00000 0.00000 48 2PX -0.02947 -0.08701 0.15991 -0.02501 0.22127 49 2PY 0.09521 -0.16061 -0.04452 -0.19905 -0.06198 50 2PZ -0.15908 -0.13920 -0.06100 0.12463 -0.05462 51 3S -0.07235 -0.16603 -0.01328 0.00000 0.00000 52 3PX -0.00711 -0.02362 0.06096 -0.01311 0.11600 53 3PY 0.04148 -0.04760 -0.01574 -0.10435 -0.03249 54 3PZ -0.05014 -0.03000 -0.02118 0.06534 -0.02863 55 4XX -0.00107 -0.00270 0.00189 -0.00076 0.00670 56 4YY -0.00223 0.00134 -0.00338 -0.00287 -0.00513 57 4ZZ 0.00689 0.00960 0.00215 0.00363 -0.00158 58 4XY -0.00488 0.00747 -0.00265 0.00512 0.00037 59 4XZ 0.00702 0.00629 -0.00540 -0.00289 -0.00068 60 4YZ 0.00316 0.01074 0.00579 -0.00260 0.00250 61 7 C 1S -0.04563 -0.00114 0.02518 0.00000 0.00000 62 2S 0.09038 0.00225 -0.04989 0.00000 0.00000 63 2PX 0.14679 0.04257 0.10319 0.20414 -0.08898 64 2PY -0.16968 0.00920 0.15886 0.07198 -0.03186 65 2PZ -0.02452 0.17103 -0.03582 0.09451 0.21646 66 3S 0.15895 0.00396 -0.08773 0.00000 0.00000 67 3PX 0.04653 0.01581 0.04370 0.10702 -0.04664 68 3PY -0.03914 0.00408 0.04616 0.03773 -0.01670 69 3PZ -0.00919 0.06442 -0.01352 0.04954 0.11347 70 4XX 0.00339 0.00057 0.00045 0.00618 -0.00270 71 4YY -0.01345 0.00055 0.01169 -0.00054 0.00025 72 4ZZ 0.00218 -0.00133 -0.00779 -0.00565 0.00245 73 4XY 0.01134 0.00187 0.00117 0.00038 -0.00015 74 4XZ 0.00118 -0.00816 0.00173 -0.00236 -0.00543 75 4YZ -0.00048 0.00314 -0.00062 -0.00182 -0.00420 76 8 H 1S -0.11201 -0.00842 -0.05532 0.12144 -0.05292 77 2S -0.06171 -0.01609 -0.02888 0.07377 -0.03215 78 3PX -0.00298 0.00254 0.00044 -0.00097 -0.00366 79 3PY -0.00228 0.00307 -0.00321 0.00179 0.00211 80 3PZ -0.00365 -0.00118 -0.00168 0.00408 -0.00177 81 9 H 1S 0.01015 0.08135 -0.09464 -0.01487 0.13163 82 2S 0.01646 0.04136 -0.05404 -0.00904 0.07996 83 3PX -0.00146 0.00367 -0.00005 -0.00378 0.00014 84 3PY 0.00071 -0.00314 0.00421 -0.00083 -0.00438 85 3PZ 0.00363 -0.00070 0.00083 -0.00245 0.00125 86 10 H 1S -0.05985 0.10075 0.04411 -0.10656 -0.07870 87 2S -0.02833 0.05377 0.03475 -0.06473 -0.04781 88 3PX 0.00339 -0.00480 -0.00044 0.00338 0.00250 89 3PY 0.00065 0.00192 -0.00220 -0.00164 0.00372 90 3PZ 0.00276 -0.00045 0.00255 -0.00259 0.00094 91 11 H 1S -0.10693 -0.04432 -0.04774 0.12143 -0.05295 92 2S -0.06205 -0.01372 -0.02938 0.07376 -0.03216 93 3PX -0.00222 -0.00285 0.00158 0.00202 0.00320 94 3PY -0.00121 -0.00457 -0.00160 -0.00031 -0.00275 95 3PZ 0.00373 0.00058 0.00180 -0.00408 0.00177 96 12 H 1S -0.03330 -0.08693 0.08374 -0.01487 0.13163 97 2S -0.01493 -0.04099 0.05476 -0.00903 0.07996 98 3PX 0.00201 0.00494 -0.00249 0.00047 -0.00418 99 3PY 0.00127 -0.00238 -0.00129 -0.00385 -0.00132 100 3PZ -0.00239 -0.00215 -0.00201 0.00244 -0.00126 101 13 H 1S 0.03670 -0.10632 -0.05501 -0.10655 -0.07869 102 2S 0.02986 -0.05340 -0.03403 -0.06473 -0.04780 103 3PX -0.00042 -0.00363 0.00149 -0.00268 0.00267 104 3PY -0.00038 0.00462 0.00257 0.00263 0.00359 105 3PZ -0.00326 -0.00190 -0.00027 0.00260 -0.00093 106 14 H 1S 0.11775 0.02408 0.03513 0.12144 -0.05293 107 2S 0.06133 0.01506 0.03021 0.07377 -0.03215 108 3PX -0.00583 -0.00082 0.00003 -0.00385 0.00168 109 3PY -0.00210 0.00044 0.00353 0.00161 -0.00071 110 3PZ -0.00035 0.00242 -0.00050 0.00183 0.00420 111 15 H 1S 0.04410 0.06669 -0.09636 -0.01488 0.13163 112 2S 0.01421 0.04233 -0.05393 -0.00904 0.07996 113 3PX 0.00365 0.00146 -0.00031 0.00366 0.00099 114 3PY -0.00131 0.00274 -0.00119 0.00092 0.00358 115 3PZ -0.00354 -0.00048 0.00436 0.00261 -0.00264 116 16 H 1S 0.06558 -0.08510 -0.06431 -0.10656 -0.07870 117 2S 0.02795 -0.05481 -0.03341 -0.06473 -0.04781 118 3PX 0.00392 -0.00044 0.00009 0.00177 -0.00335 119 3PY -0.00048 -0.00322 0.00009 -0.00198 -0.00311 120 3PZ 0.00378 -0.00122 -0.00400 -0.00372 0.00010 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.04657 0.07171 0.30831 0.00000 0.00000 124 2PY 0.31356 0.03217 -0.05484 0.00000 0.00000 125 2PZ -0.04329 0.31014 -0.06560 0.00001 0.00001 126 3S 0.00000 0.00000 0.00001 0.00000 0.00000 127 3PX 0.03099 0.04772 0.20517 0.00000 0.00000 128 3PY 0.20867 0.02141 -0.03650 0.00000 0.00000 129 3PZ -0.02881 0.20639 -0.04365 0.00000 0.00001 130 4XX 0.00097 0.00150 0.00646 0.00000 0.00000 131 4YY 0.00416 -0.00025 -0.00405 -0.00977 0.00430 132 4ZZ -0.00513 -0.00125 -0.00241 0.00977 -0.00431 133 4XY -0.00379 -0.00039 0.00066 -0.01600 0.00694 134 4XZ 0.00052 -0.00375 0.00079 0.00694 0.01600 135 4YZ 0.00077 -0.00530 0.00112 -0.00497 -0.01129 16 17 18 19 20 O O O O O Eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 1 1 C 1S 0.00000 0.00000 0.00000 -0.00265 0.00032 2 2S 0.00001 0.00001 0.00000 0.00628 -0.00076 3 2PX 0.00004 0.00010 0.00006 0.04237 -0.00515 4 2PY 0.01572 0.27324 0.12179 -0.19892 -0.00165 5 2PZ -0.10807 -0.10850 0.25738 0.00102 -0.20149 6 3S 0.00001 0.00002 0.00001 0.00988 -0.00120 7 3PX 0.00001 0.00004 0.00002 0.01532 -0.00186 8 3PY 0.00710 0.12338 0.05499 -0.09187 -0.00076 9 3PZ -0.04880 -0.04899 0.11622 0.00047 -0.09306 10 4XX 0.00000 0.00000 0.00000 0.00290 -0.00035 11 4YY 0.00062 0.01118 0.00505 -0.01129 0.00006 12 4ZZ -0.00062 -0.01118 -0.00505 0.00810 0.00033 13 4XY -0.00044 -0.00757 -0.00337 0.01288 0.00011 14 4XZ 0.00299 0.00300 -0.00713 -0.00007 0.01305 15 4YZ 0.00512 0.00521 -0.01215 -0.00012 0.01134 16 2 H 1S 0.00945 0.16634 0.07449 -0.14488 -0.00049 17 2S 0.00712 0.12529 0.05611 -0.13188 -0.00018 18 3PX 0.00019 0.00327 0.00147 -0.00343 -0.00009 19 3PY -0.00021 -0.00382 -0.00172 0.00247 -0.00001 20 3PZ -0.00128 -0.00186 0.00430 0.00003 -0.00380 21 3 H 1S 0.05230 -0.02567 -0.17294 0.06036 0.12212 22 2S 0.03939 -0.01935 -0.13027 0.05196 0.10963 23 3PX 0.00103 -0.00050 -0.00340 0.00234 0.00335 24 3PY 0.00194 0.00369 -0.00217 -0.00243 0.00259 25 3PZ 0.00027 -0.00280 -0.00334 0.00230 0.00077 26 4 H 1S -0.06177 -0.14071 0.09843 0.06203 -0.11891 27 2S -0.04653 -0.10600 0.07414 0.05346 -0.10624 28 3PX -0.00122 -0.00277 0.00194 0.00238 -0.00342 29 3PY -0.00168 0.00100 0.00427 -0.00239 -0.00260 30 3PZ 0.00067 0.00432 -0.00014 -0.00232 0.00064 31 5 C 1S 0.00000 0.00001 0.00000 -0.00701 0.01349 32 2S 0.00000 -0.00001 0.00000 0.01662 -0.03197 33 2PX 0.09561 0.21773 -0.15230 0.02262 0.01399 34 2PY -0.23266 -0.04413 -0.11633 -0.21223 0.02364 35 2PZ -0.09581 0.06330 -0.12970 0.02374 -0.24526 36 3S 0.00000 -0.00002 0.00000 0.02614 -0.05030 37 3PX 0.04317 0.09831 -0.06877 0.01420 -0.00076 38 3PY -0.10506 -0.01993 -0.05253 -0.09269 0.00067 39 3PZ -0.04326 0.02859 -0.05856 0.00178 -0.09560 40 4XX 0.00523 0.01190 -0.00832 0.00211 0.00074 41 4YY -0.01123 -0.00789 0.00017 -0.01466 -0.00045 42 4ZZ 0.00600 -0.00400 0.00815 0.01178 0.00119 43 4XY 0.00797 0.00096 0.00454 0.00788 -0.00237 44 4XZ 0.00384 -0.00122 0.00388 -0.00282 0.01053 45 4YZ 0.00364 -0.00339 0.00591 0.00091 0.01482 46 6 C 1S 0.00000 0.00000 0.00000 -0.00682 -0.01386 47 2S -0.00001 -0.00001 -0.00001 0.01617 0.03286 48 2PX -0.08094 0.03973 0.26758 0.02286 -0.02222 49 2PY 0.22271 -0.13794 0.03538 -0.21178 -0.02750 50 2PZ -0.09495 0.06317 -0.12942 -0.02112 -0.24656 51 3S -0.00001 -0.00002 -0.00002 0.02543 0.05170 52 3PX -0.03655 0.01794 0.12082 0.01421 -0.00284 53 3PY 0.10056 -0.06229 0.01597 -0.09266 -0.00224 54 3PZ -0.04288 0.02852 -0.05844 -0.00080 -0.09568 55 4XX -0.00442 0.00217 0.01462 0.00212 -0.00141 56 4YY 0.01041 -0.00614 -0.00650 -0.01465 0.00035 57 4ZZ -0.00598 0.00397 -0.00812 0.01178 -0.00046 58 4XY -0.00766 0.00478 -0.00198 0.00783 0.00244 59 4XZ 0.00374 -0.00242 0.00332 0.00270 0.01050 60 4YZ 0.00376 -0.00254 0.00632 -0.00123 0.01491 61 7 C 1S 0.00000 0.00000 0.00000 0.01648 0.00005 62 2S 0.00000 0.00001 0.00001 -0.03906 -0.00012 63 2PX -0.01458 -0.25729 -0.11522 0.05358 -0.00382 64 2PY -0.00571 -0.09084 -0.04070 -0.26079 -0.00186 65 2PZ 0.29895 -0.01798 0.00183 0.00092 -0.20147 66 3S 0.00000 0.00001 0.00001 -0.06145 -0.00020 67 3PX -0.00658 -0.11617 -0.05203 0.01593 -0.00179 68 3PY -0.00258 -0.04102 -0.01838 -0.09549 -0.00078 69 3PZ 0.13499 -0.00812 0.00083 0.00047 -0.09305 70 4XX -0.00080 -0.01405 -0.00629 0.00395 -0.00032 71 4YY 0.00020 0.00287 0.00129 -0.01382 0.00003 72 4ZZ 0.00059 0.01119 0.00501 0.01168 0.00029 73 4XY 0.00012 0.00181 0.00081 0.01131 0.00016 74 4XZ -0.01059 0.00064 -0.00007 -0.00002 0.00634 75 4YZ -0.01252 0.00073 -0.00009 -0.00017 0.01608 76 8 H 1S 0.10064 -0.06696 0.13664 0.06086 0.12074 77 2S 0.07580 -0.05044 0.10291 0.04893 0.11886 78 3PX 0.00305 0.00265 0.00009 0.00127 0.00124 79 3PY -0.00125 -0.00248 0.00117 -0.00281 0.00182 80 3PZ 0.00295 -0.00197 0.00401 0.00307 0.00172 81 9 H 1S -0.16246 -0.07371 -0.03823 -0.14450 -0.00196 82 2S -0.12237 -0.05551 -0.02879 -0.13500 0.00898 83 3PX -0.00100 0.00202 -0.00336 -0.00098 -0.00010 84 3PY 0.00452 0.00292 -0.00004 0.00324 0.00030 85 3PZ -0.00171 0.00074 -0.00231 -0.00142 -0.00394 86 10 H 1S 0.06180 0.14071 -0.09841 0.02414 -0.00429 87 2S 0.04655 0.10599 -0.07412 0.01603 0.00689 88 3PX -0.00175 -0.00397 0.00278 -0.00072 0.00036 89 3PY -0.00401 -0.00058 -0.00150 -0.00393 0.00006 90 3PZ -0.00154 0.00143 -0.00211 0.00034 -0.00396 91 11 H 1S -0.10067 0.06688 -0.13667 0.06252 -0.11740 92 2S -0.07583 0.05037 -0.10294 0.05057 -0.11618 93 3PX -0.00278 0.00211 0.00204 0.00129 -0.00135 94 3PY 0.00105 -0.00088 -0.00269 -0.00277 -0.00185 95 3PZ 0.00296 -0.00196 0.00401 -0.00310 0.00154 96 12 H 1S -0.05231 0.02568 0.17292 0.02411 -0.00132 97 2S -0.03940 0.01935 0.13025 0.01616 -0.01221 98 3PX 0.00148 -0.00073 -0.00488 -0.00072 -0.00023 99 3PY 0.00387 -0.00189 0.00041 -0.00393 -0.00009 100 3PZ -0.00157 0.00076 -0.00241 -0.00030 -0.00391 101 13 H 1S 0.15302 -0.09253 -0.03622 -0.14451 0.00107 102 2S 0.11526 -0.06969 -0.02728 -0.13486 -0.01008 103 3PX 0.00105 -0.00126 0.00370 -0.00098 -0.00005 104 3PY -0.00421 0.00233 0.00240 0.00324 -0.00032 105 3PZ -0.00169 0.00140 -0.00201 0.00148 -0.00393 106 14 H 1S -0.00942 -0.16625 -0.07445 0.02150 -0.00285 107 2S -0.00710 -0.12522 -0.05608 0.03238 -0.00250 108 3PX 0.00027 0.00469 0.00210 -0.00021 0.00007 109 3PY -0.00011 -0.00181 -0.00081 -0.00366 -0.00007 110 3PZ 0.00481 -0.00049 0.00048 0.00002 -0.00380 111 15 H 1S 0.16246 0.07371 0.03823 0.06003 -0.11886 112 2S 0.12237 0.05551 0.02879 0.06687 -0.10641 113 3PX 0.00250 -0.00275 -0.00159 0.00125 -0.00138 114 3PY 0.00428 0.00057 0.00024 -0.00200 -0.00404 115 3PZ -0.00212 -0.00334 -0.00183 -0.00205 0.00064 116 16 H 1S -0.15304 0.09252 0.03621 0.05834 0.12215 117 2S -0.11527 0.06968 0.02727 0.06536 0.10944 118 3PX -0.00281 -0.00276 -0.00088 0.00123 0.00127 119 3PY -0.00419 0.00095 0.00044 -0.00206 0.00407 120 3PZ -0.00173 0.00378 0.00136 0.00203 0.00077 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX -0.00005 -0.00010 -0.00004 -0.05163 0.00628 124 2PY -0.00002 -0.00011 -0.00005 0.32260 0.00269 125 2PZ -0.00006 0.00000 -0.00003 -0.00167 0.32664 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX -0.00003 -0.00005 -0.00002 -0.02784 0.00339 128 3PY -0.00001 -0.00006 -0.00003 0.17397 0.00145 129 3PZ -0.00003 0.00000 -0.00002 -0.00090 0.17615 130 4XX 0.00000 0.00001 0.00000 0.00335 -0.00041 131 4YY 0.00000 0.00000 0.00000 -0.01648 0.00000 132 4ZZ 0.00000 -0.00001 0.00000 0.01313 0.00041 133 4XY 0.00000 0.00000 0.00000 0.01209 0.00010 134 4XZ 0.00000 0.00000 0.00000 -0.00006 0.01224 135 4YZ 0.00000 0.00000 0.00000 -0.00018 0.01731 21 22 23 24 25 O V V V V Eigenvalues -- -0.57934 -0.13302 -0.06862 -0.06663 -0.06663 1 1 C 1S 0.01654 -0.03757 0.07783 -0.00802 -0.00300 2 2S -0.03921 0.06589 -0.10858 0.01519 0.00567 3 2PX -0.26470 -0.17605 -0.12584 0.03329 0.01242 4 2PY -0.03170 0.00002 0.00007 -0.21138 -0.00385 5 2PZ 0.00407 0.00001 0.00000 0.00521 -0.21303 6 3S -0.06169 0.52359 -1.10039 0.07719 0.02889 7 3PX -0.09569 -0.48294 -0.34923 0.07441 0.02778 8 3PY -0.01465 0.00006 0.00019 -0.55899 -0.01018 9 3PZ 0.00188 0.00002 0.00001 0.01377 -0.56332 10 4XX -0.01807 0.00850 0.02020 -0.00216 -0.00081 11 4YY 0.00840 -0.01223 -0.00257 0.00623 0.00017 12 4ZZ 0.01149 -0.01223 -0.00256 -0.00613 -0.00013 13 4XY 0.00206 0.00000 0.00000 -0.01399 -0.00025 14 4XZ -0.00026 0.00000 0.00000 0.00034 -0.01410 15 4YZ -0.00024 0.00000 0.00000 0.00022 -0.00719 16 2 H 1S 0.02487 -0.01285 0.00753 0.06317 0.00170 17 2S 0.03543 -0.35543 0.34945 0.77694 0.01396 18 3PX -0.00330 -0.00715 -0.00546 0.00086 0.00038 19 3PY -0.00147 -0.00626 0.00058 0.00379 0.00010 20 3PZ 0.00008 -0.00001 0.00000 0.00014 -0.00517 21 3 H 1S 0.05529 -0.01284 0.00756 -0.02832 -0.05422 22 2S 0.06268 -0.35540 0.34978 -0.37738 -0.69165 23 3PX -0.00245 -0.00715 -0.00546 0.00112 0.00054 24 3PY 0.00049 0.00312 -0.00029 -0.00304 0.00381 25 3PZ 0.00197 0.00543 -0.00050 0.00376 0.00161 26 4 H 1S 0.06021 -0.01284 0.00756 -0.03116 0.05390 27 2S 0.06710 -0.35540 0.34979 -0.41326 0.67249 28 3PX -0.00231 -0.00715 -0.00546 0.00113 0.00024 29 3PY 0.00060 0.00314 -0.00029 -0.00282 -0.00395 30 3PZ -0.00200 -0.00541 0.00050 -0.00386 0.00147 31 5 C 1S -0.00704 -0.03758 0.07781 -0.02701 0.05003 32 2S 0.01669 0.06590 -0.10854 0.05111 -0.09464 33 2PX -0.20824 0.05866 0.04188 0.02245 0.02116 34 2PY -0.04513 0.08326 0.05954 -0.21955 0.01131 35 2PZ 0.02690 -0.14358 -0.10260 0.01927 -0.23914 36 3S 0.02626 0.52363 -1.10017 0.26007 -0.48196 37 3PX -0.09241 0.16092 0.11623 0.07463 0.02776 38 3PY -0.01550 0.22840 0.16524 -0.55893 -0.01011 39 3PZ 0.00320 -0.39388 -0.28474 0.01364 -0.56337 40 4XX -0.01713 -0.00993 -0.00003 -0.00459 0.00437 41 4YY 0.00486 -0.00760 0.00252 0.01040 0.00733 42 4ZZ 0.01149 0.00156 0.01257 -0.01274 0.00114 43 4XY -0.00010 0.00377 0.00414 -0.00418 0.00262 44 4XZ 0.00178 -0.00651 -0.00715 0.00369 -0.00667 45 4YZ -0.00259 -0.00923 -0.01013 -0.00339 -0.01008 46 6 C 1S -0.00648 -0.03758 0.07781 -0.02440 -0.04917 47 2S 0.01536 0.06590 -0.10854 0.04618 0.09301 48 2PX -0.20753 0.05868 0.04189 0.02301 0.00002 49 2PY -0.04394 0.08273 0.05916 -0.21871 -0.01864 50 2PZ -0.01697 0.14389 0.10281 -0.00752 -0.23874 51 3S 0.02417 0.52363 -1.10016 0.23495 0.47367 52 3PX -0.09238 0.16097 0.11626 0.07464 0.02778 53 3PY -0.01540 0.22693 0.16417 -0.55893 -0.01022 54 3PZ 0.00067 0.39471 0.28533 0.01389 -0.56334 55 4XX -0.01709 -0.00993 -0.00003 -0.00433 -0.00567 56 4YY 0.00484 -0.00765 0.00245 0.01073 -0.00618 57 4ZZ 0.01154 0.00162 0.01264 -0.01266 -0.00077 58 4XY -0.00019 0.00375 0.00412 -0.00402 -0.00305 59 4XZ -0.00221 0.00652 0.00716 -0.00334 -0.00732 60 4YZ 0.00195 0.00919 0.01009 0.00401 -0.00970 61 7 C 1S -0.00302 -0.03758 0.07778 0.05952 0.00214 62 2S 0.00715 0.06590 -0.10849 -0.11260 -0.00405 63 2PX -0.20309 0.05865 0.04186 0.04089 0.01096 64 2PY -0.02055 -0.16597 -0.11853 -0.24732 -0.00514 65 2PZ 0.00415 -0.00031 -0.00022 0.00514 -0.21301 66 3S 0.01125 0.52367 -1.09983 -0.57351 -0.02062 67 3PX -0.09218 0.16089 0.11619 0.07459 0.02778 68 3PY -0.01406 -0.45530 -0.32899 -0.55910 -0.01018 69 3PZ 0.00191 -0.00085 -0.00062 0.01377 -0.56329 70 4XX -0.01682 -0.00993 -0.00004 0.00416 -0.00048 71 4YY 0.00864 0.00619 0.01766 0.01277 0.00084 72 4ZZ 0.00785 -0.01223 -0.00257 -0.00166 0.00018 73 4XY 0.00463 -0.00752 -0.00826 -0.00775 0.00014 74 4XZ -0.00012 -0.00001 -0.00002 0.00004 -0.00208 75 4YZ -0.00033 0.00004 0.00004 0.00044 -0.01569 76 8 H 1S 0.05789 -0.01284 0.00756 -0.03230 -0.04308 77 2S 0.04624 -0.35542 0.34967 -0.47538 -0.41793 78 3PX -0.00311 0.00533 0.00154 0.00265 0.00348 79 3PY 0.00030 0.00755 0.00220 -0.00237 0.00447 80 3PZ 0.00298 -0.00221 -0.00479 0.00412 -0.00380 81 9 H 1S 0.02731 -0.01285 0.00753 0.05919 0.01284 82 2S 0.01886 -0.35545 0.34937 0.67896 0.28764 83 3PX -0.00344 0.00533 0.00155 -0.00345 -0.00025 84 3PY -0.00207 -0.00183 0.00306 0.00107 0.00320 85 3PZ 0.00042 -0.00765 -0.00428 0.00331 -0.00625 86 10 H 1S -0.14495 -0.01284 0.00757 -0.01445 0.00725 87 2S -0.13543 -0.35539 0.34983 -0.25011 0.21702 88 3PX 0.00339 -0.00352 0.00236 -0.00211 0.00277 89 3PY 0.00024 0.00443 0.00248 -0.00530 0.00066 90 3PZ -0.00138 -0.00763 -0.00428 0.00042 -0.00647 91 11 H 1S 0.06275 -0.01284 0.00756 -0.03460 0.04420 92 2S 0.05104 -0.35542 0.34968 -0.49779 0.43416 93 3PX -0.00306 0.00533 0.00154 0.00282 -0.00304 94 3PY 0.00038 0.00754 0.00218 -0.00211 -0.00476 95 3PZ -0.00305 0.00224 0.00479 -0.00394 -0.00368 96 12 H 1S -0.14503 -0.01284 0.00757 -0.01390 -0.01360 97 2S -0.13506 -0.35539 0.34983 -0.23665 -0.29505 98 3PX 0.00340 -0.00352 0.00237 -0.00195 -0.00309 99 3PY 0.00024 0.00440 0.00247 -0.00526 -0.00069 100 3PZ 0.00154 0.00765 0.00429 -0.00010 -0.00620 101 13 H 1S 0.02729 -0.01285 0.00753 0.05974 -0.00799 102 2S 0.01929 -0.35545 0.34936 0.69242 -0.22434 103 3PX -0.00345 0.00533 0.00155 -0.00347 0.00044 104 3PY -0.00205 -0.00186 0.00305 0.00124 -0.00277 105 3PZ -0.00027 0.00764 0.00429 -0.00297 -0.00642 106 14 H 1S -0.14551 -0.01284 0.00757 0.00374 -0.00282 107 2S -0.13271 -0.35540 0.34969 0.19662 -0.03019 108 3PX 0.00348 -0.00352 0.00236 0.00301 -0.00006 109 3PY -0.00233 -0.00883 -0.00495 -0.00714 -0.00030 110 3PZ 0.00007 -0.00002 -0.00001 0.00012 -0.00517 111 15 H 1S 0.06244 -0.01285 0.00755 -0.01697 0.05498 112 2S 0.05351 -0.35544 0.34952 -0.06457 0.69900 113 3PX -0.00306 0.00533 0.00154 0.00224 -0.00339 114 3PY 0.00156 -0.00569 -0.00524 -0.00735 -0.00166 115 3PZ -0.00228 -0.00543 0.00049 -0.00113 0.00168 116 16 H 1S 0.05745 -0.01285 0.00755 -0.01412 -0.05314 117 2S 0.04905 -0.35544 0.34950 -0.02868 -0.66510 118 3PX -0.00312 0.00533 0.00154 0.00205 0.00381 119 3PY 0.00138 -0.00571 -0.00524 -0.00743 0.00121 120 3PZ 0.00226 0.00541 -0.00051 0.00102 0.00140 121 17 N 1S 0.00000 -0.08542 -0.14351 -0.00005 0.00000 122 2S 0.00000 0.14999 0.23254 0.00008 0.00000 123 2PX 0.32254 -0.00001 -0.00008 0.02983 0.01111 124 2PY 0.05159 0.00001 0.00007 -0.22357 -0.00407 125 2PZ -0.00662 0.00000 0.00000 0.00551 -0.22534 126 3S 0.00000 1.13181 1.99356 0.00070 0.00002 127 3PX 0.17394 -0.00003 -0.00015 0.05272 0.01965 128 3PY 0.02782 0.00002 0.00014 -0.39523 -0.00719 129 3PZ -0.00357 0.00000 -0.00001 0.00973 -0.39838 130 4XX -0.02093 -0.01319 -0.02845 0.00418 0.00156 131 4YY 0.00810 -0.01318 -0.02843 -0.02431 -0.00131 132 4ZZ 0.01283 -0.01318 -0.02845 0.02010 -0.00025 133 4XY 0.00194 0.00000 -0.00001 0.01813 0.00033 134 4XZ -0.00025 0.00000 0.00000 -0.00045 0.01828 135 4YZ -0.00037 0.00000 0.00000 -0.00078 0.02584 26 27 28 29 30 V V V V V Eigenvalues -- -0.06662 -0.02631 -0.02631 -0.02631 -0.01162 1 1 C 1S 0.06022 -0.12563 0.00106 0.02877 0.00003 2 2S -0.11392 0.16966 -0.00143 -0.03885 -0.00004 3 2PX -0.24971 0.04491 -0.00039 -0.01030 0.00001 4 2PY -0.02841 -0.03287 0.00542 -0.14355 -0.16851 5 2PZ -0.00990 -0.00239 -0.14729 -0.00501 0.00701 6 3S -0.58011 2.09647 -0.01772 -0.48005 -0.00044 7 3PX -0.55848 0.32484 -0.00277 -0.07444 -0.00002 8 3PY -0.07512 -0.08674 0.01430 -0.37857 -0.62168 9 3PZ -0.02618 -0.00632 -0.38850 -0.01322 0.02588 10 4XX 0.01622 -0.01930 0.00016 0.00442 0.00000 11 4YY 0.00045 -0.00194 -0.00010 0.00448 0.01822 12 4ZZ -0.00121 -0.00370 0.00015 -0.00319 -0.01821 13 4XY -0.00188 0.00325 -0.00054 0.01420 -0.02277 14 4XZ -0.00066 0.00024 0.01456 0.00050 0.00095 15 4YZ -0.00033 -0.00007 -0.00455 -0.00013 0.00099 16 2 H 1S -0.00089 -0.02664 0.00126 -0.02587 0.11667 17 2S 0.13995 -0.65472 -0.00772 0.56098 0.85144 18 3PX -0.00782 0.00684 -0.00030 0.00593 -0.00654 19 3PY 0.00018 -0.00232 -0.00014 0.00586 0.00234 20 3PZ -0.00024 -0.00008 -0.00446 -0.00013 0.00028 21 3 H 1S -0.01589 -0.01583 0.02659 0.02058 -0.05393 22 2S -0.04937 -0.79447 -0.33387 -0.03607 -0.39336 23 3PX -0.00777 0.00430 -0.00625 -0.00496 0.00302 24 3PY -0.00005 0.00134 0.00424 -0.00226 -0.00434 25 3PZ 0.00087 0.00399 0.00262 0.00347 0.00374 26 4 H 1S -0.01089 -0.01669 -0.02735 0.01884 -0.06272 27 2S 0.01376 -0.78349 0.36045 -0.01370 -0.45747 28 3PX -0.00779 0.00450 0.00641 -0.00455 0.00352 29 3PY -0.00041 0.00122 -0.00413 -0.00252 -0.00399 30 3PZ -0.00073 -0.00390 0.00295 -0.00330 -0.00377 31 5 C 1S -0.02162 0.05375 -0.10766 0.04622 0.00000 32 2S 0.04089 -0.07259 0.14539 -0.06242 0.00001 33 2PX -0.21579 -0.11679 -0.05265 0.05598 0.08545 34 2PY -0.03498 0.00536 -0.07099 -0.11079 0.10790 35 2PZ 0.00142 -0.06819 -0.01550 -0.06159 0.09746 36 3S 0.20840 -0.89699 1.79650 -0.77125 0.00006 37 3PX -0.55846 -0.27865 -0.19783 0.17295 0.31521 38 3PY -0.07522 0.05591 -0.27088 -0.25633 0.39817 39 3PZ -0.02602 -0.25188 0.10336 -0.22439 0.35961 40 4XX 0.01171 -0.00193 -0.00525 0.00332 -0.01537 41 4YY -0.00550 0.00019 -0.01013 -0.00520 -0.00935 42 4ZZ -0.01175 0.01242 -0.00599 0.01105 0.02471 43 4XY 0.00271 -0.00598 -0.00812 -0.00338 0.00595 44 4XZ -0.00525 0.00666 0.00544 -0.00986 0.01035 45 4YZ 0.00192 -0.00739 0.00737 0.00476 0.01406 46 6 C 1S -0.02621 0.05708 0.10270 0.05300 0.00001 47 2S 0.04958 -0.07709 -0.13870 -0.07158 -0.00001 48 2PX -0.21677 -0.11512 0.05259 0.05939 0.07346 49 2PY -0.03632 0.00746 0.07785 -0.10622 0.11669 50 2PZ -0.02365 0.06765 -0.02130 0.05999 -0.09709 51 3S 0.25262 -0.95259 -1.71381 -0.88444 -0.00009 52 3PX -0.55846 -0.27240 0.19498 0.18567 0.27100 53 3PY -0.07524 0.06374 0.28461 -0.23925 0.43061 54 3PZ -0.02633 0.25508 0.08172 0.22941 -0.35820 55 4XX 0.01124 -0.00177 0.00509 0.00366 -0.01322 56 4YY -0.00611 0.00046 0.01038 -0.00451 -0.01140 57 4ZZ -0.01186 0.01264 0.00491 0.01137 0.02462 58 4XY 0.00242 -0.00569 0.00849 -0.00288 0.00686 59 4XZ 0.00461 -0.00651 0.00503 0.01019 -0.00987 60 4YZ -0.00281 0.00757 0.00745 -0.00436 -0.01454 61 7 C 1S -0.01244 0.01481 0.00389 -0.12800 -0.00003 62 2S 0.02353 -0.02000 -0.00526 0.17287 0.00004 63 2PX -0.21383 -0.13630 0.00316 -0.03109 -0.15884 64 2PY -0.02086 -0.05379 -0.00008 0.03753 -0.05616 65 2PZ -0.00989 -0.00243 -0.14729 -0.00468 -0.00742 66 3S 0.11993 -0.24707 -0.06497 2.13595 0.00046 67 3PX -0.55845 -0.35147 0.01048 -0.15204 -0.58612 68 3PY -0.07497 -0.16481 -0.00625 0.29725 -0.20718 69 3PZ -0.02619 -0.00645 -0.38853 -0.01197 -0.02734 70 4XX 0.01264 -0.00384 0.00023 -0.00525 0.02859 71 4YY -0.00980 0.01037 0.00034 -0.01684 -0.01037 72 4ZZ -0.00602 -0.00359 0.00020 -0.00332 -0.01823 73 4XY -0.00728 0.01198 -0.00042 0.00755 -0.01111 74 4XZ -0.00011 -0.00012 -0.00915 -0.00028 -0.00055 75 4YZ -0.00073 0.00022 0.01222 0.00036 -0.00122 76 8 H 1S -0.03309 0.02768 0.00023 0.02479 0.11668 77 2S -0.47179 0.07091 -0.85830 0.04798 0.85123 78 3PX -0.00307 0.00063 0.00256 0.00550 0.00130 79 3PY 0.00220 0.00606 0.00371 0.00203 0.00138 80 3PZ 0.00358 -0.00450 0.00374 -0.00397 -0.00669 81 9 H 1S -0.01808 0.01681 -0.02510 -0.02161 -0.05397 82 2S -0.28243 0.21028 -0.53215 0.64536 -0.39364 83 3PX -0.00408 -0.00181 -0.00313 -0.00491 0.00409 84 3PY -0.00363 0.00094 -0.00498 0.00263 -0.00071 85 3PZ -0.00027 -0.00534 0.00367 0.00548 0.00497 86 10 H 1S 0.06110 -0.01919 -0.02583 0.01860 -0.06272 87 2S 0.71654 0.67405 -0.52281 0.12810 -0.45773 88 3PX 0.00253 0.00433 -0.00359 0.00095 -0.00236 89 3PY -0.00247 -0.00381 -0.00467 -0.00105 0.00317 90 3PZ 0.00283 0.00478 0.00387 -0.00583 0.00519 91 11 H 1S -0.02906 0.02763 -0.00271 0.02469 0.11668 92 2S -0.43236 0.09797 0.85072 0.10310 0.85132 93 3PX -0.00338 0.00054 -0.00292 0.00533 0.00086 94 3PY 0.00179 0.00592 -0.00404 0.00177 0.00167 95 3PZ -0.00392 0.00464 0.00332 0.00420 0.00669 96 12 H 1S 0.06013 -0.01838 0.02517 0.02024 -0.05393 97 2S 0.69285 0.69013 0.49191 0.16080 -0.39354 98 3PX 0.00226 0.00444 0.00338 0.00117 -0.00203 99 3PY -0.00252 -0.00364 0.00483 -0.00077 0.00363 100 3PZ -0.00343 -0.00467 0.00365 0.00607 -0.00496 101 13 H 1S -0.01905 0.01762 0.02590 -0.01997 -0.06273 102 2S -0.30612 0.22637 0.48257 0.67808 -0.45755 103 3PX -0.00404 -0.00170 0.00350 -0.00470 0.00378 104 3PY -0.00390 0.00108 0.00476 0.00297 -0.00115 105 3PZ -0.00033 0.00546 0.00386 -0.00522 -0.00519 106 14 H 1S 0.06303 -0.02861 0.00121 -0.02368 0.11667 107 2S 0.76393 0.48632 0.01525 -0.71261 0.85105 108 3PX 0.00308 0.00304 0.00011 -0.00483 0.00438 109 3PY 0.00261 0.00813 -0.00028 0.00481 -0.00539 110 3PZ -0.00023 -0.00006 -0.00446 -0.00013 -0.00028 111 15 H 1S -0.02616 0.01736 -0.02666 -0.01917 -0.05396 112 2S -0.36124 -0.10608 0.37411 -0.76991 -0.39386 113 3PX -0.00347 -0.00079 -0.00604 -0.00037 -0.00509 114 3PY 0.00057 -0.00467 0.00448 0.00528 0.00142 115 3PZ -0.00366 -0.00377 0.00297 -0.00345 -0.00374 116 16 H 1S -0.03116 0.01821 0.02728 -0.01743 -0.06273 117 2S -0.42438 -0.11709 -0.32017 -0.79230 -0.45786 118 3PX -0.00314 -0.00060 0.00607 0.00002 -0.00495 119 3PY 0.00069 -0.00483 -0.00467 0.00497 0.00198 120 3PZ 0.00381 0.00384 0.00260 0.00364 0.00377 121 17 N 1S 0.00004 -0.00001 0.00000 0.00001 0.00000 122 2S -0.00006 0.00001 0.00000 -0.00001 0.00000 123 2PX -0.22344 0.30211 -0.00254 -0.06917 -0.00002 124 2PY -0.03007 0.06903 -0.01141 0.30192 0.00001 125 2PZ -0.01047 0.00502 0.30971 0.01056 -0.00002 126 3S -0.00052 0.00009 0.00000 -0.00009 -0.00001 127 3PX -0.39504 0.87853 -0.00738 -0.20113 -0.00007 128 3PY -0.05315 0.20073 -0.03317 0.87795 0.00002 129 3PZ -0.01852 0.01459 0.90061 0.03070 -0.00007 130 4XX -0.03138 0.01601 -0.00014 -0.00367 0.00000 131 4YY 0.01271 -0.00541 -0.00030 0.01315 0.02285 132 4ZZ 0.01869 -0.01060 0.00043 -0.00948 -0.02285 133 4XY 0.00244 -0.00211 0.00035 -0.00924 0.03732 134 4XZ 0.00085 -0.00016 -0.00948 -0.00032 -0.00155 135 4YZ 0.00118 -0.00020 -0.01341 -0.00038 0.00124 31 32 33 34 35 V V V V V Eigenvalues -- -0.01162 -0.00425 -0.00425 -0.00425 0.03887 1 1 C 1S 0.00000 -0.00842 0.03960 -0.01045 0.00000 2 2S 0.00000 0.01786 -0.08401 0.02217 0.00000 3 2PX 0.00002 -0.06865 0.32294 -0.08528 0.00001 4 2PY 0.00701 0.00703 -0.00911 -0.04004 -0.04158 5 2PZ 0.16850 -0.04012 -0.00982 -0.00482 0.17280 6 3S 0.00000 0.12259 -0.57654 0.15210 -0.00001 7 3PX 0.00006 -0.21505 1.01153 -0.26715 0.00004 8 3PY 0.02587 0.08016 -0.10342 -0.45585 -0.12136 9 3PZ 0.62177 -0.45729 -0.11183 -0.05507 0.50434 10 4XX 0.00000 0.00267 -0.01257 0.00332 0.00000 11 4YY -0.00086 -0.00622 0.02104 0.00968 0.00119 12 4ZZ 0.00086 -0.00133 0.01449 -0.01906 -0.00119 13 4XY 0.00095 -0.00038 0.00049 0.00213 -0.00074 14 4XZ 0.02278 0.00214 0.00052 0.00026 0.00306 15 4YZ 0.02103 -0.01665 -0.00405 -0.00191 0.00584 16 2 H 1S -0.00507 -0.01875 0.05749 0.03991 0.01000 17 2S -0.03699 -0.21701 0.75952 0.26837 0.15872 18 3PX 0.00028 -0.00195 0.00797 0.00005 -0.00063 19 3PY -0.00011 -0.00174 0.00817 -0.00200 0.00064 20 3PZ 0.00633 -0.01003 -0.00243 -0.00119 0.00127 21 3 H 1S 0.10359 -0.05035 0.02878 -0.04340 0.03130 22 2S 0.75578 -0.48592 0.51514 -0.44069 0.49654 23 3PX -0.00581 -0.00318 0.00684 -0.00321 -0.00197 24 3PY -0.00357 0.00657 -0.00467 -0.00587 -0.00668 25 3PZ -0.00034 -0.00165 -0.00664 0.00595 0.00152 26 4 H 1S -0.09852 0.03995 0.05081 -0.03270 -0.04130 27 2S -0.71875 0.28256 0.70260 -0.34961 -0.65521 28 3PX 0.00552 0.00035 0.00770 -0.00279 0.00260 29 3PY 0.00393 -0.00224 -0.00685 -0.00689 0.00536 30 3PZ 0.00000 -0.00314 0.00545 -0.00655 0.00004 31 5 C 1S -0.00001 0.03904 -0.00947 -0.01154 0.00000 32 2S 0.00001 -0.08283 0.02008 0.02450 0.00000 33 2PX 0.13413 -0.11071 -0.01056 0.04567 -0.16063 34 2PY -0.10213 -0.16198 0.03189 0.01001 -0.19117 35 2PZ -0.00448 0.25133 -0.08045 -0.09109 -0.17649 36 3S 0.00010 -0.56833 0.13783 0.16804 0.00000 37 3PX 0.49491 -0.38457 -0.33272 0.26066 -0.46883 38 3PY -0.37678 -0.60108 0.06182 -0.25416 -0.55796 39 3PZ -0.01648 0.71748 -0.39652 -0.40281 -0.51510 40 4XX -0.02414 0.01559 0.00772 -0.00859 0.00607 41 4YY 0.02522 0.01054 -0.01145 0.00304 0.00133 42 4ZZ -0.00109 -0.00350 -0.00176 -0.00115 -0.00740 43 4XY -0.01039 -0.01083 -0.00651 -0.01017 -0.00543 44 4XZ 0.00481 0.00724 0.00082 -0.01261 -0.00377 45 4YZ -0.00429 0.01167 -0.01203 -0.00232 -0.00548 46 6 C 1S 0.00001 -0.02683 -0.02553 -0.01936 0.00000 47 2S -0.00001 0.05694 0.05418 0.04109 0.00000 48 2PX -0.14104 0.09025 0.03848 0.06952 0.12171 49 2PY 0.09236 0.12250 0.10073 0.04333 0.21935 50 2PZ 0.00434 0.16062 0.18121 0.14007 -0.17574 51 3S -0.00010 0.39065 0.37172 0.28184 0.00002 52 3PX -0.52041 0.42547 -0.13504 0.35682 0.35520 53 3PY 0.34079 0.54558 0.33932 -0.11985 0.64019 54 3PZ 0.01608 0.35183 0.65818 0.52897 -0.51292 55 4XX 0.02539 -0.01507 0.00024 -0.01222 -0.00460 56 4YY -0.02430 -0.00459 -0.01523 0.00122 -0.00277 57 4ZZ -0.00108 0.00410 0.00019 -0.00023 0.00737 58 4XY 0.00981 0.01454 -0.00032 -0.00721 0.00604 59 4XZ 0.00572 0.00388 0.00188 0.01390 -0.00394 60 4YZ -0.00315 0.00405 0.01581 0.00420 -0.00538 61 7 C 1S 0.00000 -0.00378 -0.00460 0.04136 0.00000 62 2S 0.00000 0.00803 0.00976 -0.08777 0.00000 63 2PX 0.00690 0.01993 -0.02539 -0.11581 0.03891 64 2PY 0.00274 -0.02567 -0.04870 0.31707 0.01341 65 2PZ -0.16848 -0.04026 -0.00990 -0.00418 0.17943 66 3S 0.00000 0.05508 0.06703 -0.60207 -0.00001 67 3PX 0.02545 0.14201 -0.39253 -0.39023 0.11356 68 3PY 0.01011 -0.05167 -0.26298 0.98355 0.03912 69 3PZ -0.62157 -0.45788 -0.11216 -0.05250 0.52369 70 4XX -0.00124 -0.00434 0.00998 0.01607 -0.00147 71 4YY 0.00054 0.00019 0.00384 -0.00938 0.00025 72 4ZZ 0.00070 0.00196 -0.01648 0.01730 0.00122 73 4XY 0.00050 -0.00278 0.00563 0.01211 0.00012 74 4XZ -0.01224 -0.01641 -0.00399 -0.00193 0.00466 75 4YZ -0.02848 -0.00354 -0.00082 -0.00048 0.00501 76 8 H 1S -0.00507 0.02612 -0.05027 -0.04516 -0.07396 77 2S -0.03704 0.48866 -0.49235 -0.46314 -1.17350 78 3PX 0.00512 -0.00540 -0.00341 0.00875 0.00064 79 3PY -0.00372 -0.00886 0.00682 -0.00129 0.00101 80 3PZ 0.00028 0.00082 -0.00152 -0.00139 0.00655 81 9 H 1S 0.10356 0.05773 -0.02155 0.03812 0.03267 82 2S 0.75555 0.75767 -0.24794 0.24564 0.51826 83 3PX 0.00335 -0.00872 -0.00643 0.00000 -0.00663 84 3PY 0.00531 0.00217 -0.00345 -0.00216 0.00050 85 3PZ -0.00267 0.00738 -0.00733 -0.00147 -0.00494 86 10 H 1S -0.09852 0.05134 0.03905 -0.03296 0.04129 87 2S -0.71886 0.70341 0.26767 -0.35928 0.65523 88 3PX -0.00370 0.00503 -0.00175 -0.00131 0.00337 89 3PY -0.00523 -0.00800 -0.00253 -0.00619 -0.00462 90 3PZ 0.00223 0.00680 -0.00199 -0.00775 -0.00449 91 11 H 1S -0.00506 0.01031 -0.05413 -0.04703 0.07396 92 2S -0.03690 -0.09542 -0.63487 -0.53243 1.17350 93 3PX -0.00522 0.00428 -0.00105 0.00989 -0.00094 94 3PY 0.00359 0.00483 0.01016 0.00033 -0.00082 95 3PZ -0.00028 -0.00027 0.00169 0.00145 0.00654 96 12 H 1S 0.10359 -0.05477 0.01317 -0.04554 -0.03129 97 2S 0.75587 -0.64922 -0.06230 -0.51976 -0.49649 98 3PX 0.00389 -0.00326 -0.00378 -0.00229 -0.00255 99 3PY 0.00492 0.00941 0.00170 -0.00416 0.00614 100 3PZ 0.00269 0.00328 0.00445 0.00893 -0.00490 101 13 H 1S -0.09850 -0.04847 -0.04744 0.02550 -0.04267 102 2S -0.71860 -0.59557 -0.57792 0.08498 -0.67702 103 3PX -0.00369 0.01044 -0.00175 0.00228 0.00548 104 3PY -0.00522 0.00016 -0.00397 -0.00241 -0.00175 105 3PZ -0.00225 0.00271 0.00978 0.00266 -0.00451 106 14 H 1S -0.00507 -0.01764 0.04688 0.05234 -0.01000 107 2S -0.03700 -0.17595 0.36752 0.72768 -0.15870 108 3PX -0.00019 -0.00036 -0.00114 0.00536 -0.00082 109 3PY 0.00025 -0.00142 0.00084 0.01040 0.00038 110 3PZ -0.00633 -0.01003 -0.00244 -0.00117 0.00150 111 15 H 1S 0.10356 0.04745 -0.02037 0.05083 -0.03267 112 2S 0.75562 0.37799 -0.20472 0.71483 -0.51830 113 3PX -0.00143 -0.00243 -0.00714 -0.00777 0.00567 114 3PY -0.00667 0.00053 -0.00406 0.00569 0.00418 115 3PZ 0.00032 -0.00195 -0.00582 0.00670 0.00147 116 16 H 1S -0.09850 -0.04293 -0.04242 0.04009 0.04266 117 2S -0.71869 -0.39120 -0.39238 0.62349 0.67698 118 3PX 0.00187 0.00706 -0.00483 -0.00665 -0.00422 119 3PY 0.00652 0.00014 -0.00417 0.00567 -0.00434 120 3PZ 0.00002 -0.00284 0.00463 -0.00725 -0.00005 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00001 -0.05954 0.28017 -0.07396 0.00001 124 2PY -0.00001 -0.05004 0.06444 0.28443 -0.00001 125 2PZ -0.00007 0.28545 0.06976 0.03442 0.00000 126 3S 0.00000 0.00001 -0.00004 0.00005 0.00000 127 3PX 0.00003 -0.18761 0.88276 -0.23305 0.00003 128 3PY -0.00004 -0.15768 0.20303 0.89617 -0.00003 129 3PZ -0.00021 0.89941 0.21979 0.10845 -0.00001 130 4XX 0.00000 -0.00174 0.00817 -0.00216 0.00000 131 4YY -0.00108 -0.00013 -0.00275 0.00695 0.00000 132 4ZZ 0.00108 0.00187 -0.00542 -0.00479 0.00000 133 4XY -0.00155 0.00085 -0.00109 -0.00478 0.00000 134 4XZ -0.03732 -0.00481 -0.00118 -0.00058 0.00000 135 4YZ 0.02639 -0.00680 -0.00165 -0.00078 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 0.03887 0.03887 0.29165 0.29165 0.29165 1 1 C 1S 0.00000 0.00000 -0.00389 0.00004 0.00057 2 2S 0.00000 0.00000 -0.26475 0.00260 0.03847 3 2PX -0.00004 0.00001 -0.61177 0.00600 0.08891 4 2PY -0.27476 0.13256 0.03367 -0.01480 0.23219 5 2PZ -0.13147 -0.21830 -0.00434 -0.23434 -0.01431 6 3S -0.00008 0.00004 1.02946 -0.01011 -0.14961 7 3PX -0.00014 0.00006 1.13230 -0.01110 -0.16458 8 3PY -0.80192 0.38689 -0.05731 0.02520 -0.39529 9 3PZ -0.38370 -0.63713 0.00739 0.39904 0.02436 10 4XX 0.00000 0.00000 -0.00322 0.00004 0.00046 11 4YY 0.00806 -0.00384 -0.00811 -0.00182 0.02970 12 4ZZ -0.00806 0.00384 -0.01619 0.00205 -0.02616 13 4XY -0.00486 0.00235 -0.00845 0.00372 -0.05841 14 4XZ -0.00233 -0.00386 0.00110 0.05901 0.00360 15 4YZ -0.00439 -0.00740 0.00063 0.03254 0.00217 16 2 H 1S 0.06667 -0.03204 0.07348 -0.01498 0.21604 17 2S 1.05783 -0.50833 -0.11553 0.00284 -0.01027 18 3PX -0.00419 0.00202 -0.00390 0.00071 -0.01014 19 3PY 0.00430 -0.00205 -0.00905 0.00069 -0.00861 20 3PZ -0.00405 -0.00805 0.00021 0.01195 0.00074 21 3 H 1S -0.06084 -0.02986 0.02896 0.20104 -0.10483 22 2S -0.96513 -0.47383 -0.11018 -0.02292 0.02803 23 3PX 0.00383 0.00188 -0.00179 -0.00950 0.00501 24 3PY -0.00252 0.00413 0.00215 -0.00024 -0.01192 25 3PZ 0.00597 -0.00016 0.00695 0.01022 0.00058 26 4 H 1S -0.00585 0.06191 0.02161 -0.18729 -0.12925 27 2S -0.09266 0.98219 -0.10931 0.02337 0.03094 28 3PX 0.00037 -0.00389 -0.00145 0.00886 0.00616 29 3PY -0.00625 0.00008 0.00221 0.00161 -0.01180 30 3PZ -0.00406 0.00465 -0.00655 0.01047 0.00067 31 5 C 1S 0.00000 0.00000 0.00162 0.00307 0.00184 32 2S 0.00000 0.00000 0.11042 0.20895 0.12543 33 2PX -0.02270 0.24072 0.11526 -0.22420 -0.16712 34 2PY 0.05496 -0.18446 -0.13297 -0.33010 0.04301 35 2PZ 0.02260 -0.00859 0.28282 0.30896 0.31200 36 3S 0.00000 -0.00006 -0.42935 -0.81249 -0.48773 37 3PX -0.06624 0.70256 -0.18362 0.40567 0.29887 38 3PY 0.16041 -0.53836 0.24427 0.59580 -0.05290 39 3PZ 0.06595 -0.02510 -0.51235 -0.58442 -0.56626 40 4XX 0.00086 -0.00910 0.05646 -0.00758 -0.01296 41 4YY -0.00180 0.00944 -0.01577 -0.01166 0.05514 42 4ZZ 0.00094 -0.00034 -0.02921 0.04096 -0.02915 43 4XY 0.00136 -0.00408 0.01442 -0.00109 -0.01437 44 4XZ 0.00070 -0.00144 -0.02740 0.01417 0.00659 45 4YZ 0.00054 0.00065 -0.00178 0.02139 -0.02551 46 6 C 1S 0.00000 0.00000 0.00150 -0.00334 0.00144 47 2S 0.00000 0.00001 0.10216 -0.22703 0.09803 48 2PX -0.23656 -0.11613 0.12399 0.23889 -0.13804 49 2PY 0.12831 0.09638 -0.11950 0.32559 0.08530 50 2PZ 0.02271 -0.00802 -0.27067 0.35721 -0.26988 51 3S 0.00006 0.00002 -0.39721 0.88277 -0.38120 52 3PX -0.69043 -0.33894 -0.19944 -0.43274 0.24622 53 3PY 0.37448 0.28129 0.21989 -0.59081 -0.12942 54 3PZ 0.06625 -0.02340 0.48943 -0.67175 0.48695 55 4XX 0.00894 0.00439 0.05674 0.00701 -0.01204 56 4YY -0.00800 -0.00474 -0.01547 0.00514 0.05602 57 4ZZ -0.00094 0.00035 -0.03065 -0.03574 -0.03379 58 4XY 0.00264 0.00216 0.01438 0.00228 -0.01413 59 4XZ -0.00061 -0.00080 0.02798 0.01384 -0.00488 60 4YZ 0.00146 0.00018 0.00259 0.01813 0.02837 61 7 C 1S 0.00000 0.00000 0.00077 0.00023 -0.00385 62 2S 0.00000 0.00000 0.05222 0.01547 -0.26196 63 2PX 0.25930 -0.12460 0.17715 -0.01875 0.24463 64 2PY 0.09147 -0.04447 0.19060 0.03173 -0.55554 65 2PZ 0.08617 0.23490 -0.00412 -0.23478 -0.01579 66 3S -0.00007 0.00005 -0.20303 -0.06017 1.01862 67 3PX 0.75679 -0.36368 -0.29564 0.03369 -0.44642 68 3PY 0.26694 -0.12977 -0.34135 -0.05902 1.03044 69 3PZ 0.25149 0.68556 0.00697 0.39965 0.02705 70 4XX -0.00980 0.00471 0.05841 -0.00111 0.00006 71 4YY 0.00175 -0.00086 -0.02765 0.00092 -0.00979 72 4ZZ 0.00805 -0.00384 -0.02533 0.00180 -0.01748 73 4XY 0.00086 -0.00043 -0.03441 0.00127 -0.01013 74 4XZ 0.00223 0.00610 0.00014 0.01109 0.00068 75 4YZ 0.00239 0.00657 0.00126 0.06652 0.00420 76 8 H 1S 0.00944 -0.00346 -0.14108 0.10764 -0.14425 77 2S 0.14982 -0.05476 0.06135 0.07140 0.06778 78 3PX 0.00206 0.00714 -0.01344 0.00133 0.00011 79 3PY -0.00164 -0.00499 -0.00394 0.00253 -0.01411 80 3PZ -0.00084 0.00030 0.00061 -0.00381 0.00046 81 9 H 1S -0.01528 0.06535 -0.09659 -0.10864 0.17663 82 2S -0.24243 1.03692 0.05605 0.09726 0.02950 83 3PX -0.00291 0.00183 -0.01294 -0.00109 0.00372 84 3PY -0.00235 0.00631 0.00041 0.00702 -0.00076 85 3PZ -0.00137 -0.00063 0.00076 0.01032 -0.00890 86 10 H 1S 0.00584 -0.06190 0.18595 -0.09690 -0.09116 87 2S 0.09263 -0.98212 0.02233 0.09576 0.06144 88 3PX 0.00048 -0.00505 -0.00251 0.00669 0.00486 89 3PY 0.00489 -0.00433 0.00384 0.00195 -0.01180 90 3PZ 0.00258 0.00020 -0.00935 0.00990 0.00067 91 11 H 1S -0.00943 0.00345 -0.14470 -0.08335 -0.15626 92 2S -0.14974 0.05468 0.05845 -0.08158 0.05817 93 3PX -0.00410 -0.00617 -0.01348 -0.00083 -0.00002 94 3PY 0.00309 0.00429 -0.00400 -0.00058 -0.01431 95 3PZ -0.00083 0.00031 -0.00077 -0.00370 -0.00099 96 12 H 1S 0.06083 0.02986 0.18968 0.10046 -0.07874 97 2S 0.96513 0.47380 0.01855 -0.10347 0.04891 98 3PX 0.00497 0.00244 -0.00277 -0.00715 0.00399 99 3PY 0.00513 -0.00049 0.00375 -0.00064 -0.01197 100 3PZ -0.00029 0.00159 0.00973 0.00955 0.00051 101 13 H 1S -0.05139 -0.03332 -0.09283 0.08925 0.18905 102 2S -0.81539 -0.52858 0.05227 -0.10223 0.01697 103 3PX -0.00472 0.00184 -0.01290 0.00111 0.00386 104 3PY -0.00612 -0.00223 0.00015 -0.00692 -0.00167 105 3PZ 0.00149 -0.00203 -0.00039 0.00912 0.01011 106 14 H 1S -0.06666 0.03204 0.21234 -0.00934 0.08445 107 2S -1.05779 0.50835 -0.00429 0.00735 -0.11567 108 3PX -0.00544 0.00262 -0.00436 0.00055 -0.00746 109 3PY 0.00252 -0.00123 -0.01209 0.00067 -0.00731 110 3PZ 0.00371 0.00817 0.00020 0.01198 0.00074 111 15 H 1S 0.01527 -0.06534 -0.12209 -0.19339 0.00693 112 2S 0.24241 -1.03691 0.03562 0.02933 -0.10646 113 3PX 0.00477 -0.00092 -0.01323 -0.00205 0.00178 114 3PY 0.00066 0.00404 0.00153 0.00896 -0.00016 115 3PZ 0.00386 -0.00457 0.00059 0.01080 -0.00608 116 16 H 1S 0.05138 0.03331 -0.11471 0.19549 0.03136 117 2S 0.81540 0.52854 0.03473 -0.01711 -0.10937 118 3PX 0.00490 -0.00373 -0.01315 0.00231 0.00205 119 3PY -0.00168 -0.00354 0.00119 -0.00895 -0.00131 120 3PZ -0.00616 0.00023 -0.00019 0.00993 0.00738 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 -0.00001 0.00000 0.00001 123 2PX -0.00001 0.00002 -0.16924 0.00167 0.02459 124 2PY -0.00002 0.00002 -0.02443 0.01076 -0.16896 125 2PZ -0.00001 0.00001 0.00320 0.17069 0.01041 126 3S 0.00004 -0.00003 0.00006 0.00000 -0.00004 127 3PX -0.00005 0.00005 0.82874 -0.00819 -0.12040 128 3PY -0.00008 0.00007 0.11965 -0.05269 0.82726 129 3PZ -0.00004 0.00001 -0.01567 -0.83580 -0.05097 130 4XX 0.00000 0.00000 -0.12370 0.00121 0.01798 131 4YY 0.00000 0.00000 0.04923 0.00545 -0.09628 132 4ZZ 0.00000 0.00000 0.07447 -0.00665 0.07829 133 4XY 0.00000 0.00000 0.01033 -0.00455 0.07128 134 4XZ 0.00000 0.00000 -0.00133 -0.07203 -0.00439 135 4YZ 0.00000 0.00000 -0.00199 -0.10182 -0.00678 41 42 43 44 45 V V V V V Eigenvalues -- 0.29680 0.29680 0.37132 0.44844 0.44844 1 1 C 1S 0.00000 0.00000 -0.02625 -0.00077 -0.00254 2 2S -0.00001 -0.00001 0.15336 0.00106 0.00349 3 2PX -0.00007 -0.00002 0.49607 0.01133 0.03723 4 2PY -0.35412 0.12186 -0.00004 -0.40479 0.00004 5 2PZ -0.12190 -0.35426 -0.00003 0.00115 -0.40302 6 3S 0.00006 0.00001 -0.27168 0.02258 0.07379 7 3PX 0.00012 0.00002 -0.72971 -0.03100 -0.10191 8 3PY 0.48910 -0.16831 0.00006 1.12732 -0.00012 9 3PZ 0.16838 0.48933 0.00004 -0.00320 1.12236 10 4XX 0.00000 0.00000 -0.02852 0.00190 0.00624 11 4YY -0.04333 0.01464 0.00168 -0.02629 -0.00331 12 4ZZ 0.04333 -0.01464 0.00168 0.02436 -0.00303 13 4XY 0.01635 -0.00562 0.00000 -0.02857 0.00000 14 4XZ 0.00564 0.01640 0.00000 0.00008 -0.02844 15 4YZ 0.01691 0.05005 0.00000 -0.00024 0.02912 16 2 H 1S -0.21480 0.07347 -0.06151 -0.10703 -0.02725 17 2S 0.08321 -0.02846 0.01063 -0.52390 -0.03352 18 3PX -0.00817 0.00279 0.00131 -0.01941 -0.00036 19 3PY 0.01373 -0.00474 0.00144 0.02700 -0.00115 20 3PZ 0.00713 0.02075 0.00000 -0.00004 0.02028 21 3 H 1S 0.17107 0.14941 -0.06151 0.04072 0.05817 22 2S -0.06627 -0.05786 0.01063 0.24491 0.41095 23 3PX 0.00650 0.00567 0.00131 0.00948 0.01634 24 3PY 0.01796 -0.00956 -0.00072 0.02227 0.00358 25 3PZ 0.00230 0.01652 -0.00125 0.00325 0.02651 26 4 H 1S 0.04374 -0.22288 -0.06151 0.04151 -0.11216 27 2S -0.01697 0.08632 0.01063 0.24910 -0.47530 28 3PX 0.00167 -0.00846 0.00131 0.00964 -0.01696 29 3PY 0.02002 -0.00349 -0.00072 0.02231 -0.00243 30 3PZ 0.00837 0.01446 0.00124 -0.00341 0.02448 31 5 C 1S 0.00000 0.00000 -0.02625 -0.01204 0.02186 32 2S 0.00005 0.00014 0.15334 0.01655 -0.03007 33 2PX 0.06808 -0.34659 -0.16533 0.01598 0.03260 34 2PY 0.30574 0.12372 -0.23458 -0.39928 -0.00995 35 2PZ 0.20522 -0.06948 0.40459 -0.00839 -0.38575 36 3S -0.00017 -0.00053 -0.27165 0.35003 -0.63553 37 3PX -0.09400 0.47877 0.24320 -0.04733 -0.08570 38 3PY -0.42225 -0.17077 0.34504 1.10796 0.03495 39 3PZ -0.28349 0.09582 -0.59511 0.03025 1.06182 40 4XX 0.00965 -0.04914 -0.00168 -0.00871 0.01695 41 4YY 0.01820 0.03956 -0.00507 0.00329 0.01842 42 4ZZ -0.02784 0.00959 -0.01841 0.00494 -0.03450 43 4XY -0.03768 -0.00579 -0.00550 0.03275 0.00433 44 4XZ -0.02115 -0.00691 0.00948 0.00739 0.02945 45 4YZ -0.02052 0.01712 0.01345 -0.03156 0.03611 46 6 C 1S 0.00000 0.00000 -0.02625 -0.01184 -0.02021 47 2S -0.00004 -0.00015 0.15334 0.01628 0.02780 48 2PX 0.26604 0.23232 -0.16538 0.01593 0.04623 49 2PY 0.16667 -0.28531 -0.23308 -0.39940 0.00923 50 2PZ -0.20421 0.06968 -0.40544 0.01053 -0.38701 51 3S 0.00015 0.00055 -0.27165 0.34425 0.58757 52 3PX -0.36748 -0.32095 0.24326 -0.04713 -0.13346 53 3PY -0.23022 0.39396 0.34283 1.10840 -0.03237 54 3PZ 0.28201 -0.09639 0.59637 -0.03611 1.06625 55 4XX 0.03772 0.03293 -0.00168 -0.00856 -0.01427 56 4YY -0.01002 -0.04243 -0.00498 0.00327 -0.02059 57 4ZZ -0.02771 0.00948 -0.01849 0.00483 0.03406 58 4XY -0.02628 0.02772 -0.00546 0.03284 -0.00835 59 4XZ 0.01238 -0.01832 -0.00950 -0.00751 0.02241 60 4YZ 0.02679 0.00074 -0.01339 0.03121 0.03724 61 7 C 1S 0.00000 0.00000 -0.02625 0.02465 0.00089 62 2S 0.00000 0.00001 0.15333 -0.03391 -0.00122 63 2PX -0.33406 0.11428 -0.16530 0.00414 0.03941 64 2PY -0.11829 0.03974 0.46766 -0.38227 0.00086 65 2PZ 0.12095 0.35425 0.00088 0.00118 -0.40302 66 3S -0.00003 -0.00002 -0.27161 -0.71685 -0.02582 67 3PX 0.46139 -0.15784 0.24313 -0.00574 -0.10955 68 3PY 0.16335 -0.05490 -0.68785 1.04826 -0.00298 69 3PZ -0.16704 -0.48925 -0.00129 -0.00333 1.12242 70 4XX -0.04737 0.01620 -0.00167 0.01852 0.00139 71 4YY 0.00413 -0.00130 -0.02516 -0.05608 -0.00008 72 4ZZ 0.04324 -0.01490 0.00168 0.03853 -0.00127 73 4XY -0.00295 0.00109 0.01096 0.02359 0.00401 74 4XZ -0.01425 -0.04165 0.00002 -0.00013 0.03694 75 4YZ -0.01104 -0.03200 -0.00006 -0.00012 -0.01712 76 8 H 1S -0.21478 0.07353 -0.06150 -0.06426 0.28555 77 2S 0.08323 -0.02842 0.01064 0.17927 0.55321 78 3PX 0.00203 0.01823 -0.00111 -0.00270 -0.00358 79 3PY -0.00938 -0.01017 -0.00158 0.01737 -0.00224 80 3PZ -0.01463 0.00497 0.00023 0.02245 0.01324 81 9 H 1S 0.17099 0.14920 -0.06149 -0.21200 0.20015 82 2S -0.06623 -0.05778 0.01065 -0.58957 0.10873 83 3PX -0.00879 0.01610 -0.00111 0.00201 -0.00086 84 3PY -0.01634 -0.00588 0.00058 0.02468 0.02014 85 3PZ -0.00509 0.01013 0.00148 -0.00681 0.00685 86 10 H 1S 0.04376 -0.22282 -0.06151 -0.10905 0.21399 87 2S -0.01695 0.08634 0.01064 -0.05386 0.18092 88 3PX -0.00320 0.01627 0.00092 -0.01100 0.01477 89 3PY -0.01893 -0.00204 -0.00086 0.01598 0.00667 90 3PZ -0.01024 -0.00491 0.00148 0.00751 0.00876 91 11 H 1S -0.21481 0.07341 -0.06150 -0.06161 -0.27685 92 2S 0.08320 -0.02850 0.01064 0.18459 -0.57835 93 3PX -0.00955 -0.01566 -0.00111 -0.00271 -0.00012 94 3PY -0.00124 0.01381 -0.00157 0.01743 0.00266 95 3PZ 0.01460 -0.00497 -0.00024 -0.02253 0.01636 96 12 H 1S 0.17106 0.14936 -0.06151 -0.10720 -0.17805 97 2S -0.06627 -0.05789 0.01064 -0.05270 -0.06436 98 3PX -0.01249 -0.01090 0.00092 -0.01084 -0.02010 99 3PY -0.01374 0.01324 -0.00085 0.01608 -0.00772 100 3PZ 0.00504 -0.01011 -0.00148 -0.00753 0.00685 101 13 H 1S 0.04378 -0.22268 -0.06150 -0.21015 -0.19196 102 2S -0.01697 0.08624 0.01064 -0.58842 -0.13653 103 3PX -0.01681 -0.00735 -0.00111 0.00202 -0.00283 104 3PY -0.00935 0.01464 0.00058 0.02483 -0.01754 105 3PZ 0.01019 0.00495 -0.00148 0.00683 0.00876 106 14 H 1S -0.21478 0.07347 -0.06150 0.23289 0.01855 107 2S 0.08321 -0.02845 0.01065 0.16006 0.05866 108 3PX 0.01568 -0.00537 0.00092 0.01941 -0.00262 109 3PY -0.00311 0.00111 0.00171 0.00399 0.00104 110 3PZ -0.00710 -0.02074 0.00000 -0.00009 0.02028 111 15 H 1S 0.17097 0.14915 -0.06149 0.27850 -0.08022 112 2S -0.06623 -0.05781 0.01065 0.39735 -0.45539 113 3PX 0.01477 -0.01088 -0.00111 -0.00101 0.00086 114 3PY 0.01212 0.00221 0.00099 0.00621 -0.01823 115 3PZ -0.00224 -0.01652 0.00125 0.00874 0.02609 116 16 H 1S 0.04380 -0.22262 -0.06149 0.27770 0.09010 117 2S -0.01696 0.08627 0.01065 0.39318 0.43097 118 3PX 0.01834 -0.00044 -0.00111 -0.00099 -0.00456 119 3PY 0.00826 -0.00912 0.00100 0.00608 0.01518 120 3PZ -0.00832 -0.01447 -0.00124 -0.00896 0.02489 121 17 N 1S 0.00000 0.00000 0.03675 0.00000 0.00000 122 2S 0.00000 0.00000 -0.56945 0.00001 0.00000 123 2PX -0.00001 0.00000 0.00003 0.00092 0.00306 124 2PY 0.00000 0.00001 -0.00002 -0.03118 0.00001 125 2PZ 0.00003 0.00011 0.00000 0.00008 -0.03108 126 3S 0.00000 0.00000 2.11975 -0.00004 -0.00001 127 3PX 0.00005 0.00001 -0.00008 0.01535 0.05019 128 3PY -0.00001 -0.00002 0.00005 -0.51216 0.00006 129 3PZ -0.00016 -0.00054 0.00000 0.00146 -0.50983 130 4XX -0.00001 0.00000 -0.04318 0.00284 0.00926 131 4YY -0.00139 0.00048 -0.04319 -0.06816 -0.00499 132 4ZZ 0.00140 -0.00047 -0.04318 0.06532 -0.00427 133 4XY -0.00228 0.00078 0.00000 0.05448 0.00000 134 4XZ -0.00080 -0.00233 0.00000 -0.00015 0.05425 135 4YZ 0.00053 0.00154 0.00000 -0.00065 0.07672 46 47 48 49 50 V V V V V Eigenvalues -- 0.44844 0.54824 0.54825 0.54825 0.62479 1 1 C 1S 0.02575 0.03774 -0.00131 -0.00723 0.00000 2 2S -0.03542 -0.11590 0.00403 0.02223 -0.00001 3 2PX -0.37788 -0.05926 0.00207 0.01138 0.00001 4 2PY -0.01216 0.03548 0.00100 0.18479 -0.01713 5 2PZ -0.03967 0.00612 0.18805 -0.00219 0.10906 6 3S -0.74861 0.84713 -0.02944 -0.16238 0.00005 7 3PX 1.03445 0.80510 -0.02802 -0.15436 0.00001 8 3PY 0.03384 -0.11465 -0.00324 -0.59697 0.05448 9 3PZ 0.11048 -0.01980 -0.60748 0.00707 -0.34668 10 4XX -0.06332 0.11825 -0.00410 -0.02265 0.00001 11 4YY 0.03140 -0.00840 -0.00017 -0.02571 -0.00033 12 4ZZ 0.03295 0.00172 0.00039 0.02698 0.00033 13 4XY -0.00085 0.01629 0.00045 0.08498 -0.00253 14 4XZ -0.00279 0.00281 0.08648 -0.00100 0.01611 15 4YZ 0.00286 0.00097 0.03094 -0.00053 -0.00252 16 2 H 1S 0.27175 0.05660 -0.00594 -0.30866 -0.00060 17 2S 0.31543 0.12791 0.00318 0.54304 -0.03235 18 3PX 0.00274 -0.00669 0.00111 0.06720 -0.00124 19 3PY 0.01261 0.01015 -0.00053 -0.01607 0.00134 20 3PZ 0.00202 -0.00017 -0.00602 0.00005 -0.00543 21 3 H 1S 0.28462 0.14744 0.25032 0.11886 -0.00304 22 2S 0.38237 -0.04525 -0.48523 -0.27162 -0.16433 23 3PX 0.00526 -0.02680 -0.05560 -0.02742 -0.00631 24 3PY -0.00491 -0.00797 -0.00320 -0.00656 0.00080 25 3PZ -0.00762 -0.01209 -0.01154 -0.00107 -0.00824 26 4 H 1S 0.26785 0.13114 -0.25603 0.12562 0.00366 27 2S 0.29513 -0.01420 0.47967 -0.28456 0.19666 28 3PX 0.00198 -0.02319 0.05645 -0.02892 0.00755 29 3PY -0.00554 -0.00780 0.00358 -0.00666 0.00135 30 3PZ 0.01261 0.01130 -0.01225 0.00137 -0.00855 31 5 C 1S -0.00688 -0.01499 0.03168 -0.01581 0.00000 32 2S 0.00947 0.04601 -0.09729 0.04856 -0.00001 33 2PX -0.40061 0.15245 0.06191 -0.06943 -0.09693 34 2PY -0.00899 -0.01041 0.09782 0.13647 0.52503 35 2PZ -0.04509 0.08512 0.02100 0.08120 0.26481 36 3S 0.20008 -0.33632 0.71115 -0.35486 -0.00002 37 3PX 1.11412 -0.41126 -0.37169 0.30999 0.30820 38 3PY 0.02277 0.14884 -0.55967 -0.31931 -1.66920 39 3PZ 0.12948 -0.47373 0.35236 -0.47197 -0.84195 40 4XX -0.01246 -0.06812 -0.00956 0.02021 0.00643 41 4YY 0.01186 0.00630 -0.00696 -0.07904 -0.05865 42 4ZZ 0.00033 0.01750 0.11019 0.01210 0.05222 43 4XY 0.02221 -0.03481 0.01137 0.00095 -0.02978 44 4XZ -0.03274 0.06018 -0.01923 -0.00103 -0.03179 45 4YZ 0.00904 0.02185 -0.02459 0.06419 0.04368 46 6 C 1S -0.01102 -0.01701 -0.03106 -0.01497 0.00000 47 2S 0.01517 0.05221 0.09540 0.04598 0.00001 48 2PX -0.39927 0.14808 -0.07339 -0.06766 0.08103 49 2PY -0.00714 -0.01620 -0.09337 0.13932 -0.51473 50 2PZ -0.03095 -0.08376 0.02392 -0.08126 0.26285 51 3S 0.32046 -0.38166 -0.69728 -0.33604 -0.00001 52 3PX 1.10941 -0.38617 0.40547 0.29974 -0.25765 53 3PY 0.01628 0.18226 0.53901 -0.33571 1.63645 54 3PZ 0.07992 0.49662 0.33560 0.46148 -0.83570 55 4XX -0.01553 -0.06736 0.01445 0.01989 -0.00539 56 4YY 0.00805 0.00682 0.00458 -0.07878 0.05732 57 4ZZ 0.00703 0.01026 -0.11088 0.01464 -0.05194 58 4XY 0.02083 -0.03525 -0.00902 0.00121 0.03033 59 4XZ 0.03792 -0.06141 -0.01534 0.00150 -0.02955 60 4YZ -0.00180 -0.02346 -0.02434 -0.06394 0.04263 61 7 C 1S -0.00785 -0.00575 0.00069 0.03801 0.00000 62 2S 0.01080 0.01763 -0.00213 -0.11671 0.00000 63 2PX -0.40030 0.17234 -0.00494 0.04650 0.01595 64 2PY -0.01930 0.07047 -0.00325 -0.04690 0.00683 65 2PZ -0.03969 0.00621 0.18809 -0.00260 -0.63659 66 3S 0.22805 -0.12895 0.01555 0.85310 0.00000 67 3PX 1.11301 -0.52560 0.01220 -0.35620 -0.05072 68 3PY 0.05891 -0.31580 0.02113 0.73424 -0.02173 69 3PZ 0.11056 -0.02021 -0.60761 0.00950 2.02396 70 4XX -0.01318 -0.07165 0.00230 -0.00039 -0.00106 71 4YY -0.00135 0.02763 0.00031 0.11211 0.00167 72 4ZZ 0.01421 0.02702 -0.00056 0.00067 -0.00061 73 4XY -0.04035 0.06362 -0.00253 -0.03579 0.00198 74 4XZ 0.00356 0.00013 0.00036 -0.00007 0.04525 75 4YZ -0.00172 0.00296 0.09185 -0.00099 -0.08377 76 8 H 1S -0.01951 0.13315 0.25927 0.11652 -0.01629 77 2S 0.19210 -0.34739 -0.29614 -0.32080 -0.87302 78 3PX 0.01853 0.00561 0.00889 0.01182 0.01195 79 3PY -0.00188 0.01522 0.01236 0.00925 -0.02048 80 3PZ 0.01831 -0.02786 -0.05354 -0.02441 -0.04811 81 9 H 1S -0.03239 0.04230 0.00299 -0.31100 0.02000 82 2S 0.12516 -0.17432 0.19220 0.49390 1.06953 83 3PX 0.01894 0.00006 -0.00677 -0.01431 -0.00232 84 3PY -0.01037 0.00322 0.00252 -0.04649 -0.05927 85 3PZ 0.01048 -0.01244 0.00389 0.04859 0.01507 86 10 H 1S -0.16841 -0.30859 0.01920 0.05409 -0.00370 87 2S -0.58264 0.49450 0.16146 -0.20180 -0.19654 88 3PX 0.02831 -0.03858 0.00655 0.00427 0.01012 89 3PY 0.00665 -0.02919 -0.00414 0.00252 -0.02721 90 3PZ -0.00843 0.04820 0.00108 -0.01446 -0.02090 91 11 H 1S -0.07487 0.11628 -0.26409 0.12352 0.01631 92 2S 0.08073 -0.32795 0.30920 -0.32886 0.87298 93 3PX 0.01887 0.00504 -0.00892 0.01206 -0.01101 94 3PY -0.00134 0.01430 -0.01285 0.00950 0.01999 95 3PZ -0.01541 0.02443 -0.05460 0.02589 -0.04803 96 12 H 1S -0.20700 -0.30914 0.00215 0.05431 0.00306 97 2S -0.60678 0.48292 -0.19822 -0.19703 0.16428 98 3PX 0.02488 -0.03892 -0.00394 0.00441 -0.00846 99 3PY 0.00520 -0.02869 0.00606 0.00233 0.02720 100 3PZ 0.00998 -0.04812 0.00459 0.01440 -0.01991 101 13 H 1S -0.07098 0.04177 -0.01401 -0.31077 -0.01938 102 2S 0.10101 -0.18584 -0.16737 0.49871 -1.03722 103 3PX 0.01874 0.00049 0.00636 -0.01449 0.00296 104 3PY -0.01404 0.00296 -0.00397 -0.04622 0.05768 105 3PZ -0.00899 0.01263 0.00177 -0.04884 0.01439 106 14 H 1S -0.17738 -0.30610 0.01077 0.06870 0.00059 107 2S -0.58824 0.54742 -0.01623 0.10661 0.03239 108 3PX 0.02751 -0.03703 0.00137 0.01327 -0.00167 109 3PY -0.01078 0.05782 -0.00192 -0.00519 0.00066 110 3PZ 0.00198 -0.00009 -0.00602 0.00007 0.03670 111 15 H 1S -0.04525 0.11934 -0.25545 0.13789 -0.02003 112 2S 0.09925 -0.26336 0.49123 -0.02522 -1.06948 113 3PX 0.01902 0.00268 -0.01556 0.00098 0.00712 114 3PY 0.01363 -0.02801 0.05461 -0.02581 -0.04115 115 3PZ -0.00344 0.00124 -0.01169 0.01176 0.04658 116 16 H 1S -0.02849 0.13563 0.25085 0.13112 0.01943 117 2S 0.18650 -0.29449 -0.47374 -0.01232 1.03709 118 3PX 0.01849 0.00368 0.01538 0.00056 -0.00871 119 3PY 0.01689 -0.03149 -0.05331 -0.02432 0.03910 120 3PZ 0.00852 -0.00212 -0.01210 -0.01153 0.04642 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S -0.00001 -0.00002 0.00000 0.00003 0.00000 123 2PX -0.03109 -0.76859 0.02667 0.14724 -0.00003 124 2PY -0.00094 -0.14746 -0.00407 -0.76900 -0.00001 125 2PZ -0.00306 -0.02543 -0.78256 0.00902 -0.00001 126 3S 0.00004 0.00001 0.00000 -0.00003 -0.00001 127 3PX -0.50951 1.86045 -0.06456 -0.35641 0.00010 128 3PY -0.01537 0.35696 0.00985 1.86142 0.00002 129 3PZ -0.05018 0.06155 1.89426 -0.02183 0.00001 130 4XX -0.09392 0.05093 -0.00177 -0.00976 0.00000 131 4YY 0.04492 -0.01855 0.00128 0.04092 0.00000 132 4ZZ 0.04900 -0.03239 0.00049 -0.03115 0.00000 133 4XY 0.00165 -0.00565 -0.00016 -0.02942 0.00000 134 4XZ 0.00535 -0.00098 -0.02995 0.00034 0.00000 135 4YZ 0.00754 -0.00133 -0.04234 0.00072 0.00000 51 52 53 54 55 V V V V V Eigenvalues -- 0.62480 0.62481 0.67851 0.67852 0.67852 1 1 C 1S 0.00000 0.00000 -0.00003 -0.00004 -0.00001 2 2S 0.00000 0.00000 0.00003 0.00009 0.00000 3 2PX -0.00006 -0.00003 -0.00014 -0.00023 -0.00002 4 2PY -0.64599 -0.00181 -0.01063 -0.13892 0.01741 5 2PZ -0.00110 -0.63703 0.02723 -0.01917 -0.13626 6 3S 0.00006 0.00001 0.00004 -0.00005 0.00003 7 3PX 0.00022 0.00011 0.00003 0.00009 0.00000 8 3PY 2.05375 0.00574 0.00350 0.04551 -0.00570 9 3PZ 0.00352 2.02518 -0.00899 0.00624 0.04423 10 4XX -0.00001 -0.00001 0.00001 0.00001 0.00000 11 4YY -0.01290 -0.00010 0.01120 0.14910 -0.01787 12 4ZZ 0.01291 0.00011 -0.01127 -0.14919 0.01787 13 4XY -0.09546 -0.00027 -0.00426 -0.05569 0.00697 14 4XZ -0.00016 -0.09414 0.01092 -0.00770 -0.05469 15 4YZ -0.00005 0.01467 0.03379 -0.02280 -0.16908 16 2 H 1S -0.02296 -0.00009 0.04223 0.55804 -0.06901 17 2S -1.23432 -0.00573 -0.05811 -0.76490 0.09450 18 3PX -0.04741 -0.00022 -0.00021 -0.00287 0.00035 19 3PY 0.05066 0.00017 0.00242 0.03206 -0.00384 20 3PZ 0.00007 0.03668 -0.00076 -0.00850 -0.06981 21 3 H 1S 0.01149 0.01953 0.07329 -0.34541 -0.44036 22 2S 0.61698 1.05709 -0.10070 0.47295 0.60308 23 3PX 0.02370 0.04060 -0.00038 0.00179 0.00227 24 3PY 0.04043 0.00603 -0.02401 -0.03660 0.04538 25 3PZ 0.00596 0.04657 0.00896 0.04394 0.00308 26 4 H 1S 0.01146 -0.01944 -0.11628 -0.21369 0.50926 27 2S 0.61734 -1.05136 0.15914 0.29252 -0.69756 28 3PX 0.02372 -0.04038 0.00061 0.00110 -0.00262 29 3PY 0.04050 -0.00583 0.01746 -0.04949 -0.03477 30 3PZ -0.00580 0.04650 0.00239 -0.04290 0.01364 31 5 C 1S 0.00000 0.00000 -0.00003 -0.00004 -0.00001 32 2S 0.00002 0.00001 0.00003 0.00006 0.00000 33 2PX -0.30458 0.51872 -0.02721 -0.05000 0.11942 34 2PY 0.20133 0.08944 0.11573 0.04075 0.01734 35 2PZ -0.00774 0.26383 0.05584 0.00299 0.05881 36 3S -0.00006 0.00001 0.00007 0.00005 0.00001 37 3PX 0.96832 -1.64912 0.00902 0.01641 -0.03882 38 3PY -0.64006 -0.28438 -0.03825 -0.01334 -0.00564 39 3PZ 0.02455 -0.83875 -0.01844 -0.00101 -0.01914 40 4XX 0.02024 -0.03450 0.03384 0.06218 -0.14852 41 4YY -0.01873 -0.01752 -0.10005 -0.06582 0.07842 42 4ZZ -0.00151 0.05202 0.06616 0.00356 0.07009 43 4XY 0.00934 -0.04660 0.11339 0.03081 0.04482 44 4XZ -0.04021 0.05068 0.06832 0.02258 0.01465 45 4YZ 0.02775 -0.01457 0.03617 -0.01151 0.07934 46 6 C 1S 0.00000 0.00000 -0.00003 -0.00004 -0.00001 47 2S 0.00003 -0.00001 0.00004 0.00006 0.00000 48 2PX -0.30446 -0.52150 0.01734 -0.08088 -0.10323 49 2PY 0.22939 -0.08847 -0.10876 0.05209 -0.02899 50 2PZ -0.00767 0.26357 0.05563 0.00325 0.05879 51 3S -0.00011 0.00001 0.00006 0.00006 0.00002 52 3PX 0.96795 1.65792 -0.00576 0.02644 0.03353 53 3PY -0.72926 0.28128 0.03595 -0.01709 0.00946 54 3PZ 0.02448 -0.83791 -0.01837 -0.00102 -0.01913 55 4XX 0.02024 0.03469 -0.02149 0.10059 0.12840 56 4YY -0.02175 0.01744 0.08737 -0.09714 -0.05882 57 4ZZ 0.00150 -0.05213 -0.06593 -0.00352 -0.06959 58 4XY 0.00718 0.04648 -0.10856 0.03570 -0.05307 59 4XZ 0.04138 0.05122 0.06407 -0.02817 0.02071 60 4YZ -0.02997 -0.01454 0.03965 0.02443 0.07492 61 7 C 1S 0.00000 0.00000 -0.00003 -0.00004 0.00000 62 2S 0.00000 0.00000 0.00004 0.00009 0.00000 63 2PX 0.60910 0.00281 0.01002 0.13109 -0.01617 64 2PY 0.21526 0.00079 0.00365 0.04607 -0.00577 65 2PZ 0.01658 0.10950 -0.13874 0.01294 0.01871 66 3S 0.00006 -0.00001 0.00005 -0.00005 0.00004 67 3PX -1.93648 -0.00893 -0.00329 -0.04290 0.00527 68 3PY -0.68427 -0.00252 -0.00121 -0.01509 0.00189 69 3PZ -0.05271 -0.34819 0.04592 -0.00425 -0.00609 70 4XX -0.04047 -0.00019 -0.01243 -0.16289 0.02011 71 4YY 0.05338 0.00020 0.00141 0.01375 -0.00175 72 4ZZ -0.01290 -0.00001 0.01096 0.14906 -0.01837 73 4XY 0.07894 0.00038 -0.00057 -0.01078 0.00129 74 4XZ -0.00100 -0.00778 -0.14331 0.01329 0.01937 75 4YZ 0.00227 0.01441 -0.10964 0.00988 0.01484 76 8 H 1S 0.00049 -0.01618 0.38717 0.02082 0.40965 77 2S 0.02693 -0.87280 -0.53089 -0.02884 -0.56116 78 3PX 0.01784 -0.02284 -0.04124 -0.03674 0.02120 79 3PY -0.01224 0.00413 0.00837 0.02487 -0.03700 80 3PZ 0.00146 -0.04805 -0.01445 -0.00071 -0.01538 81 9 H 1S 0.01098 -0.00330 -0.50370 -0.23482 0.09957 82 2S 0.59038 -0.17849 0.69019 0.32144 -0.13643 83 3PX 0.01242 -0.02868 0.02418 0.00537 0.05376 84 3PY -0.02789 -0.00035 -0.02133 -0.01203 0.02483 85 3PZ 0.01671 -0.02033 0.00072 -0.00328 0.03574 86 10 H 1S -0.01148 0.01946 0.11582 0.21301 -0.50936 87 2S -0.61729 1.05131 -0.15899 -0.29218 0.69762 88 3PX 0.03179 -0.05414 0.00647 0.01189 -0.02845 89 3PY -0.00088 -0.02199 0.05788 0.00296 0.01891 90 3PZ -0.01659 0.01463 0.03547 0.00523 0.00256 91 11 H 1S -0.00053 0.01617 -0.38766 -0.02141 -0.40974 92 2S -0.02684 0.87284 0.53109 0.02899 0.56121 93 3PX 0.01823 0.02300 0.03492 -0.04650 -0.01091 94 3PY -0.01327 -0.00406 -0.00381 0.03404 0.02979 95 3PZ 0.00145 -0.04806 -0.01452 -0.00075 -0.01525 96 12 H 1S -0.01148 -0.01957 -0.07382 0.34473 0.44032 97 2S -0.61705 -1.05698 0.10097 -0.47258 -0.60312 98 3PX 0.03178 0.05443 -0.00414 0.01925 0.02459 99 3PY -0.00257 0.02192 -0.05725 0.00693 -0.02014 100 3PZ 0.01752 0.01486 0.03413 -0.00966 0.00433 101 13 H 1S 0.01198 0.00343 0.46072 -0.32427 -0.03069 102 2S 0.64393 0.18411 -0.63175 0.44401 0.04197 103 3PX 0.01201 0.02879 -0.02408 -0.00425 -0.05388 104 3PY -0.03090 0.00016 0.01879 -0.02076 -0.02093 105 3PZ -0.01740 -0.02049 0.00193 0.01161 0.03381 106 14 H 1S 0.02294 0.00011 -0.04273 -0.55877 0.06893 107 2S 1.23440 0.00568 0.05833 0.76525 -0.09446 108 3PX -0.06357 -0.00029 -0.00240 -0.03124 0.00385 109 3PY 0.02783 0.00014 -0.00048 -0.00798 0.00099 110 3PZ -0.00088 -0.00546 -0.06997 0.00469 -0.00501 111 15 H 1S -0.01099 0.00334 0.50322 0.23412 -0.09968 112 2S -0.59036 0.17837 -0.69002 -0.32106 0.13651 113 3PX -0.03045 -0.00220 -0.03513 0.04611 0.01192 114 3PY -0.03483 0.00651 -0.01520 0.01494 0.00476 115 3PZ 0.00464 -0.00839 0.01131 0.04352 0.00080 116 16 H 1S -0.01196 -0.00345 -0.46124 0.32358 0.03064 117 2S -0.64402 -0.18405 0.63202 -0.44365 -0.04200 118 3PX -0.03006 0.00192 0.04140 0.03609 -0.02206 119 3PY -0.03685 -0.00681 0.01717 0.01107 -0.00799 120 3PZ -0.00713 -0.00846 0.00481 -0.04319 0.01150 121 17 N 1S 0.00000 0.00000 0.00001 0.00001 0.00000 122 2S 0.00000 0.00000 -0.00023 -0.00031 -0.00004 123 2PX -0.00001 -0.00001 0.00001 0.00000 0.00000 124 2PY -0.00001 0.00002 0.00000 0.00001 -0.00001 125 2PZ -0.00003 0.00001 0.00001 0.00001 0.00000 126 3S -0.00003 0.00000 0.00011 0.00021 0.00001 127 3PX 0.00007 0.00001 -0.00003 -0.00001 0.00000 128 3PY 0.00009 -0.00006 -0.00001 -0.00005 0.00003 129 3PZ 0.00008 -0.00002 0.00000 -0.00002 -0.00002 130 4XX 0.00000 0.00000 -0.00003 -0.00004 0.00000 131 4YY 0.00000 0.00000 -0.00003 -0.00004 0.00000 132 4ZZ 0.00000 0.00000 -0.00003 -0.00004 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 V V V V V Eigenvalues -- 0.67968 0.73003 0.73119 0.73119 0.73119 1 1 C 1S 0.04459 -0.01438 -0.01407 0.00054 -0.01828 2 2S -0.04853 -1.00108 0.14361 -0.00614 0.19045 3 2PX 0.19791 0.07766 0.01675 -0.00065 0.02167 4 2PY -0.00018 0.00086 -0.32666 -0.05606 0.24902 5 2PZ -0.00002 0.00007 0.03853 -0.41082 -0.04193 6 3S -0.07646 2.36763 0.25732 -0.00892 0.32761 7 3PX -0.05103 -0.21262 0.39938 -0.01575 0.52111 8 3PY 0.00009 -0.00073 0.29145 0.05006 -0.22232 9 3PZ 0.00000 -0.00006 -0.03444 0.36679 0.03740 10 4XX -0.02049 -0.04875 0.08231 -0.00325 0.10743 11 4YY 0.05073 -0.02522 0.07609 0.02097 -0.12790 12 4ZZ 0.05042 -0.02464 -0.14388 -0.01834 0.03972 13 4XY -0.00005 -0.00004 0.01852 0.00317 -0.01412 14 4XZ 0.00000 0.00000 -0.00219 0.02321 0.00237 15 4YZ -0.00002 0.00003 0.01569 -0.15968 -0.01685 16 2 H 1S 0.35391 -0.02644 0.17027 0.05046 -0.33171 17 2S -0.15465 -0.56119 -0.33849 -0.09069 0.56503 18 3PX -0.00856 -0.00601 0.00654 0.00425 -0.03518 19 3PY 0.03481 0.02210 0.02899 0.00802 -0.04978 20 3PZ 0.00005 0.00005 0.00571 -0.05941 -0.00622 21 3 H 1S 0.35299 -0.02531 -0.20403 -0.31152 -0.05532 22 2S -0.15338 -0.56322 0.34035 0.56601 0.06367 23 3PX -0.00855 -0.00593 -0.02301 -0.02430 -0.01335 24 3PY -0.01738 -0.01101 -0.02291 0.04416 0.03275 25 3PZ -0.03010 -0.01936 0.04796 0.03148 -0.01178 26 4 H 1S 0.35309 -0.02541 -0.25968 0.27253 0.00495 27 2S -0.15352 -0.56303 0.44132 -0.49354 -0.04568 28 3PX -0.00855 -0.00594 -0.02741 0.02176 -0.00860 29 3PY -0.01749 -0.01107 -0.01343 -0.05343 0.02262 30 3PZ 0.03005 0.01931 -0.05281 0.01872 0.01707 31 5 C 1S 0.04459 -0.01430 0.01506 -0.01739 -0.00230 32 2S -0.04855 -1.00182 -0.15295 0.17646 0.02784 33 2PX -0.06601 -0.02716 -0.15628 -0.10119 -0.34377 34 2PY -0.09349 -0.03577 -0.19048 -0.21311 0.22774 35 2PZ 0.16147 0.06323 -0.19641 -0.13939 -0.00530 36 3S -0.07639 2.36605 -0.27715 0.32028 0.03434 37 3PX 0.01704 0.07278 0.28721 -0.07994 0.28348 38 3PY 0.02413 0.10077 0.37965 -0.05209 -0.23636 39 3PZ -0.04166 -0.17517 -0.18630 0.54181 0.06191 40 4XX 0.04273 -0.02708 0.06869 0.00087 0.09431 41 4YY 0.03456 -0.03059 -0.01685 -0.01869 -0.09779 42 4ZZ 0.00335 -0.04102 -0.06731 0.03567 0.00630 43 4XY -0.01283 -0.00430 -0.12485 -0.06706 0.03803 44 4XZ 0.02238 0.00802 0.01285 -0.07997 0.08377 45 4YZ 0.03168 0.01064 0.01047 -0.09379 -0.07522 46 6 C 1S 0.04459 -0.01431 0.01150 0.01999 0.00156 47 2S -0.04855 -1.00177 -0.11670 -0.20416 -0.01145 48 2PX -0.06605 -0.02721 -0.17900 0.13765 -0.31914 49 2PY -0.09303 -0.03558 -0.22334 0.12354 0.26252 50 2PZ -0.16172 -0.06333 0.21825 -0.09795 -0.01822 51 3S -0.07639 2.36617 -0.21177 -0.36588 -0.03648 52 3PX 0.01704 0.07279 0.27260 0.07324 0.29934 53 3PY 0.02401 0.10007 0.35831 0.16674 -0.21372 54 3PZ 0.04173 0.17537 0.08185 0.56887 0.05182 55 4XX 0.04276 -0.02708 0.06946 -0.00711 0.09347 56 4YY 0.03485 -0.03053 -0.02199 0.03530 -0.09264 57 4ZZ 0.00304 -0.04107 -0.05927 -0.04883 -0.00199 58 4XY -0.01291 -0.00429 -0.13442 0.03366 0.04879 59 4XZ -0.02234 -0.00802 0.00019 -0.06219 -0.09828 60 4YZ -0.03146 -0.01057 0.00887 -0.10699 0.05407 61 7 C 1S 0.04458 -0.01424 -0.01248 -0.00318 0.01925 62 2S -0.04855 -1.00241 0.12734 0.03176 -0.19166 63 2PX -0.06580 -0.02670 -0.33187 -0.01034 -0.20624 64 2PY 0.18665 0.07269 -0.10153 0.00118 -0.09746 65 2PZ 0.00027 0.00020 0.03891 -0.41030 -0.04254 66 3S -0.07638 2.36467 0.22855 0.05945 -0.36135 67 3PX 0.01694 0.07293 0.17366 -0.02187 0.37217 68 3PY -0.04819 -0.20392 0.43720 0.08690 -0.44552 69 3PZ -0.00007 -0.00044 -0.03404 0.36613 0.03696 70 4XX 0.04250 -0.02711 0.07451 -0.00218 0.08973 71 4YY -0.01259 -0.04673 0.08523 0.01637 -0.07899 72 4ZZ 0.05073 -0.02491 -0.14686 -0.01098 -0.03013 73 4XY 0.02577 0.00923 0.02024 -0.00760 0.09528 74 4XZ -0.00004 0.00004 0.01511 -0.15829 -0.01617 75 4YZ -0.00020 -0.00004 0.00347 -0.03115 -0.00333 76 8 H 1S 0.35366 -0.02521 -0.15312 -0.34263 -0.02745 77 2S -0.15433 -0.56320 0.30995 0.58419 0.04715 78 3PX -0.01361 -0.00874 0.01198 0.04100 -0.04567 79 3PY -0.01908 -0.01191 0.02129 0.04772 0.03872 80 3PZ -0.02711 -0.01769 0.01148 0.00079 -0.00027 81 9 H 1S 0.35279 -0.02633 0.22122 0.01890 -0.30368 82 2S -0.15315 -0.56117 -0.36906 -0.07124 0.54816 83 3PX -0.01351 -0.00853 -0.05687 -0.02554 0.00514 84 3PY 0.03299 0.02120 0.00380 -0.00091 -0.03695 85 3PZ 0.00312 0.00150 0.00944 -0.01957 -0.05013 86 10 H 1S 0.35351 -0.02402 0.24594 -0.03885 0.28226 87 2S -0.15414 -0.56538 -0.41388 0.03291 -0.51470 88 3PX 0.03565 0.02311 0.02558 0.00054 0.03526 89 3PY -0.00173 -0.00092 -0.05177 -0.02577 0.00683 90 3PZ 0.00308 0.00181 0.01331 -0.02897 0.04428 91 11 H 1S 0.35298 -0.02531 -0.21495 0.30632 0.03953 92 2S -0.15341 -0.56304 0.41452 -0.51342 -0.06611 93 3PX -0.01356 -0.00872 0.01855 -0.02793 -0.05279 94 3PY -0.01917 -0.01197 0.03062 -0.04974 0.02866 95 3PZ 0.02702 0.01764 -0.01131 -0.00162 0.00031 96 12 H 1S 0.35361 -0.02402 0.23975 0.02615 0.28899 97 2S -0.15428 -0.56539 -0.41025 -0.00496 -0.51866 98 3PX 0.03566 0.02311 0.02591 -0.00287 0.03491 99 3PY -0.00180 -0.00092 -0.05550 0.01380 0.01109 100 3PZ -0.00305 -0.00181 -0.00872 -0.02132 -0.04944 101 13 H 1S 0.35337 -0.02635 0.21496 0.08464 -0.29690 102 2S -0.15392 -0.56115 -0.36524 -0.11159 0.54400 103 3PX -0.01357 -0.00853 -0.06054 0.01288 0.00911 104 3PY 0.03301 0.02120 0.00286 0.00918 -0.03609 105 3PZ -0.00298 -0.00141 -0.00463 -0.03069 0.04481 106 14 H 1S 0.35271 -0.02398 0.19780 -0.01417 0.31985 107 2S -0.15305 -0.56525 -0.38515 0.01866 -0.53696 108 3PX 0.03561 0.02310 0.02807 -0.00076 0.03331 109 3PY 0.00352 0.00206 0.01998 -0.00300 0.04858 110 3PZ -0.00004 0.00001 0.00570 -0.05940 -0.00604 111 15 H 1S 0.35389 -0.02519 -0.25679 0.26557 0.07053 112 2S -0.15467 -0.56309 0.43941 -0.48867 -0.08484 113 3PX -0.01352 -0.00865 -0.00611 -0.05173 -0.03459 114 3PY -0.01391 -0.00929 -0.03007 0.00229 0.00370 115 3PZ 0.03015 0.01921 -0.05391 0.02134 -0.00867 116 16 H 1S 0.35330 -0.02510 -0.20124 -0.31757 0.01032 117 2S -0.15388 -0.56325 0.33869 0.56885 0.02438 118 3PX -0.01348 -0.00866 -0.01633 0.05559 -0.02351 119 3PY -0.01378 -0.00922 -0.02922 -0.00868 0.00253 120 3PZ -0.03018 -0.01926 0.04903 0.02880 0.01386 121 17 N 1S -0.01337 0.01116 0.00000 0.00001 -0.00004 122 2S 0.32555 -0.07939 0.00003 -0.00004 0.00029 123 2PX -0.00001 -0.00144 -0.27587 0.01080 -0.35949 124 2PY 0.00001 0.00094 -0.35718 -0.06128 0.27225 125 2PZ 0.00000 0.00007 0.04211 -0.44898 -0.04581 126 3S -0.16251 -1.04260 0.00034 -0.00055 0.00402 127 3PX 0.00001 0.00453 0.86206 -0.03375 1.12340 128 3PY -0.00001 -0.00295 1.11623 0.19150 -0.85081 129 3PZ 0.00000 -0.00023 -0.13161 1.40307 0.14315 130 4XX 0.04095 -0.02116 0.05632 -0.00223 0.07348 131 4YY 0.04095 -0.02173 0.02338 0.01031 -0.07590 132 4ZZ 0.04095 -0.02146 -0.07968 -0.00811 0.00266 133 4XY 0.00000 0.00010 -0.04211 -0.00722 0.03206 134 4XZ 0.00000 0.00001 0.00495 -0.05285 -0.00540 135 4YZ 0.00000 0.00001 0.00736 -0.07484 -0.00790 61 62 63 64 65 V V V V V Eigenvalues -- 0.73826 0.73826 0.77916 0.77916 0.77916 1 1 C 1S 0.00000 0.00000 0.00176 -0.00094 0.01715 2 2S -0.00006 0.00000 -0.11482 0.06158 -1.11983 3 2PX 0.00005 -0.00002 0.04956 -0.02659 0.48363 4 2PY 0.39361 -0.01507 -0.04490 0.00196 0.00463 5 2PZ -0.01507 -0.39337 0.00220 0.04509 0.00223 6 3S -0.00001 0.00002 0.31896 -0.17107 3.11117 7 3PX -0.00019 0.00006 -0.09008 0.04832 -0.87871 8 3PY -0.79674 0.03052 -0.09294 0.00402 0.00989 9 3PZ 0.03051 0.79646 0.00454 0.09331 0.00472 10 4XX -0.00001 -0.00001 -0.00787 0.00422 -0.07670 11 4YY -0.08378 0.00367 0.05884 -0.00422 0.02081 12 4ZZ 0.08378 -0.00367 -0.05336 0.00129 0.03258 13 4XY 0.08048 -0.00309 -0.01527 0.00067 0.00161 14 4XZ -0.00308 -0.08051 0.00075 0.01535 0.00077 15 4YZ -0.00425 -0.09664 0.00353 0.06503 0.00321 16 2 H 1S -0.38863 0.01560 0.21793 -0.02920 0.36506 17 2S 1.05998 -0.04256 -0.34987 0.07717 -1.19418 18 3PX 0.00480 -0.00019 0.01197 -0.00003 -0.01147 19 3PY -0.04619 0.00188 0.02008 -0.00428 0.06493 20 3PZ -0.00068 -0.01489 0.00088 0.01676 0.00096 21 3 H 1S 0.18086 -0.34425 -0.04211 0.13824 0.40084 22 2S -0.49322 0.93898 -0.02221 -0.13383 -1.23918 23 3PX -0.00223 0.00426 -0.00697 0.01216 -0.00887 24 3PY 0.00075 0.02640 -0.01328 -0.01079 -0.03274 25 3PZ -0.02523 0.03201 0.00678 -0.00326 -0.05914 26 4 H 1S 0.20789 0.32864 -0.05782 -0.17234 0.38538 27 2S -0.56694 -0.89640 -0.00240 0.25751 -1.21971 28 3PX -0.00256 -0.00407 -0.00811 -0.01046 -0.00999 29 3PY -0.00147 -0.02648 -0.01193 0.01529 -0.03166 30 3PZ 0.02771 0.02979 -0.00741 -0.00835 0.05845 31 5 C 1S 0.00000 0.00001 -0.00939 -0.01338 -0.00556 32 2S 0.00003 -0.00016 0.61269 0.87378 0.36366 33 2PX -0.19843 -0.31382 0.09178 0.13991 0.01229 34 2PY -0.25284 0.23788 0.09184 0.19697 0.08586 35 2PZ -0.22769 0.00968 -0.23366 -0.29124 -0.13770 36 3S -0.00006 -0.00014 -1.70217 -2.42751 -1.01032 37 3PX 0.40165 0.63535 -0.15284 -0.19923 -0.17793 38 3PY 0.51171 -0.48119 -0.29621 -0.28592 -0.11091 39 3PZ 0.46084 -0.01978 0.35523 0.59335 0.21276 40 4XX 0.06324 0.10007 -0.01326 -0.03130 0.05010 41 4YY 0.03059 -0.10385 0.02439 -0.00323 -0.04450 42 4ZZ -0.09383 0.00376 0.00162 0.05272 0.00198 43 4XY -0.03851 0.04347 -0.03005 0.04233 0.00769 44 4XZ -0.04225 -0.00623 -0.04199 -0.01256 -0.00035 45 4YZ -0.05863 0.00788 -0.03793 -0.01722 -0.03848 46 6 C 1S 0.00000 -0.00001 -0.00796 0.01474 -0.00416 47 2S 0.00004 0.00014 0.51981 -0.96271 0.27220 48 2PX -0.17258 0.32872 0.07719 -0.14899 -0.00208 49 2PY -0.27195 -0.21679 0.07037 -0.21154 0.06506 50 2PZ 0.22674 -0.00946 0.20272 -0.32626 0.10723 51 3S -0.00009 0.00018 -1.44413 2.67460 -0.75623 52 3PX 0.34934 -0.66550 -0.13115 0.23031 -0.15656 53 3PY 0.55038 0.43850 -0.26429 0.32147 -0.07999 54 3PZ -0.45893 0.01896 -0.29360 0.64541 -0.15140 55 4XX 0.05502 -0.10482 -0.01028 0.02735 0.05302 56 4YY 0.03843 0.10103 0.02458 0.00531 -0.04431 57 4ZZ -0.09345 0.00380 -0.00348 -0.05271 -0.00303 58 4XY -0.04202 -0.04021 -0.03435 -0.03958 0.00362 59 4XZ 0.04144 -0.00974 0.04038 -0.01685 -0.00110 60 4YZ 0.05965 0.00358 0.03594 -0.02443 0.03622 61 7 C 1S 0.00000 0.00000 0.01559 -0.00042 -0.00741 62 2S 0.00009 -0.00002 -1.01788 0.02737 0.48423 63 2PX 0.37111 -0.01490 -0.16466 0.00678 0.03121 64 2PY 0.13112 -0.00600 0.40798 -0.01022 -0.21073 65 2PZ 0.01605 0.39382 0.00304 0.04509 0.00186 66 3S -0.00009 0.00004 2.82779 -0.07603 -1.34523 67 3PX -0.75104 0.03015 0.22846 -0.00129 -0.20604 68 3PY -0.26527 0.01213 -0.76627 0.02214 0.33011 69 3PZ -0.03247 -0.79678 0.00328 0.09327 0.00525 70 4XX -0.11831 0.00476 0.03883 -0.00426 0.04624 71 4YY 0.03449 -0.00174 -0.06019 0.00162 0.02631 72 4ZZ 0.08383 -0.00302 0.00016 0.00322 -0.06247 73 4XY 0.03217 -0.00141 0.03773 -0.00159 -0.00853 74 4XZ 0.00266 0.06452 0.00291 0.05622 0.00278 75 4YZ 0.00424 0.10814 0.00170 0.03613 0.00199 76 8 H 1S -0.38870 0.01583 -0.33242 -0.18587 -0.19110 77 2S 1.06001 -0.04294 0.82053 0.80701 0.47920 78 3PX 0.01970 -0.01303 0.02926 0.01528 0.00105 79 3PY 0.02882 0.00745 0.02706 0.02100 0.02682 80 3PZ 0.03064 -0.00121 0.02349 0.03823 0.01407 81 9 H 1S 0.18086 -0.34441 -0.07242 -0.35333 -0.22696 82 2S -0.49318 0.93927 0.49286 1.01804 0.52440 83 3PX -0.02019 0.01222 0.00237 0.03259 0.00475 84 3PY 0.01515 -0.03810 -0.03072 -0.04562 -0.02596 85 3PZ -0.00219 -0.01188 0.00222 -0.00828 -0.01823 86 10 H 1S 0.20784 0.32886 -0.22509 -0.35907 0.04432 87 2S -0.56678 -0.89674 0.68529 1.02524 0.18257 88 3PX 0.02414 0.03820 -0.03675 -0.05415 -0.01365 89 3PY -0.01385 0.00230 -0.00798 0.01554 -0.00419 90 3PZ -0.00131 0.01198 -0.01421 -0.00876 0.01110 91 11 H 1S -0.38871 0.01539 -0.31107 0.23640 -0.17007 92 2S 1.06004 -0.04222 0.73273 -0.92897 0.39274 93 3PX 0.02068 0.01140 0.02757 -0.01817 -0.00062 94 3PY 0.02825 -0.00974 0.02474 -0.02632 0.02451 95 3PZ -0.03054 0.00121 -0.01937 0.04151 -0.01000 96 12 H 1S 0.18079 -0.34446 -0.18803 0.37373 0.08080 97 2S -0.49302 0.93928 0.57770 -1.10202 0.07664 98 3PX 0.02100 -0.04001 -0.03104 0.05866 -0.00803 99 3PY -0.01399 -0.00123 -0.00954 -0.01414 -0.00563 100 3PZ 0.00221 0.01184 0.01328 -0.00907 -0.01200 101 13 H 1S 0.20789 0.32879 -0.03535 0.37957 -0.19046 102 2S -0.56692 -0.89668 0.38528 -1.10941 0.41846 103 3PX -0.02111 -0.01056 -0.00095 -0.03298 0.00149 104 3PY 0.01815 0.03680 -0.02583 0.05086 -0.02122 105 3PZ 0.00130 -0.01188 -0.00323 -0.00959 0.01725 106 14 H 1S -0.38878 0.01563 0.42553 -0.02134 -0.00380 107 2S 1.06009 -0.04261 -1.20342 0.04483 0.32217 108 3PX -0.04516 0.00182 0.06342 -0.00216 -0.02105 109 3PY -0.01089 0.00041 0.01859 -0.00146 0.00971 110 3PZ 0.00058 0.01497 0.00088 0.01677 0.00085 111 15 H 1S 0.18082 -0.34462 0.30258 -0.15868 -0.25470 112 2S -0.49306 0.93960 -1.04852 0.21791 0.63841 113 3PX 0.00142 0.02359 -0.02734 0.01718 0.00695 114 3PY -0.00191 0.01289 -0.02306 -0.00519 0.00030 115 3PZ 0.02523 -0.03197 0.04629 -0.00636 -0.03691 116 16 H 1S 0.20787 0.32901 0.31828 0.15188 -0.23923 117 2S -0.56682 -0.89705 -1.06829 -0.17347 0.61890 118 3PX -0.00047 -0.02363 -0.02897 -0.01494 0.00535 119 3PY -0.00283 -0.01258 -0.02225 0.00745 0.00080 120 3PZ -0.02772 -0.02989 -0.04696 -0.00527 0.03633 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00001 123 2PX 0.00007 -0.00001 -0.00886 0.00476 -0.08644 124 2PY -0.00004 0.00000 -0.08645 0.00376 0.00906 125 2PZ 0.00000 0.00028 0.00423 0.08681 0.00434 126 3S 0.00003 -0.00001 -0.00005 0.00000 0.00005 127 3PX -0.00020 0.00003 0.03821 -0.02052 0.37276 128 3PY 0.00012 -0.00001 0.37280 -0.01620 -0.03909 129 3PZ -0.00001 -0.00087 -0.01823 -0.37434 -0.01873 130 4XX -0.00003 0.00001 -0.00235 0.00126 -0.02290 131 4YY -0.07263 0.00319 -0.01503 0.00017 0.01316 132 4ZZ 0.07266 -0.00320 0.01737 -0.00142 0.00975 133 4XY -0.11869 0.00454 0.01323 -0.00058 -0.00138 134 4XZ 0.00455 0.11871 -0.00065 -0.01329 -0.00066 135 4YZ -0.00368 -0.08386 -0.00102 -0.01877 -0.00093 66 67 68 69 70 V V V V V Eigenvalues -- 1.03590 1.03590 1.27494 1.27495 1.27497 1 1 C 1S 0.00000 0.00000 0.00964 0.00249 -0.13830 2 2S -0.00001 -0.00003 0.12516 0.03236 -1.79514 3 2PX 0.00001 0.00001 0.01396 0.00363 -0.20060 4 2PY 0.01539 0.07597 -0.18246 0.01008 -0.01246 5 2PZ 0.07599 -0.01539 0.00982 0.18290 0.00399 6 3S 0.00004 0.00009 -0.34810 -0.08998 4.99180 7 3PX 0.00001 0.00001 -0.07801 -0.02022 1.11960 8 3PY 0.00672 0.03315 0.66354 -0.03665 0.04531 9 3PZ 0.03312 -0.00671 -0.03573 -0.66517 -0.01454 10 4XX -0.00003 -0.00003 0.00566 0.00147 -0.08138 11 4YY -0.02172 -0.10419 -0.00184 0.00127 -0.05322 12 4ZZ 0.02175 0.10422 0.00921 0.00063 -0.05233 13 4XY -0.05461 -0.26955 -0.03752 0.00202 -0.00272 14 4XZ -0.26953 0.05462 0.00197 0.03753 0.00082 15 4YZ 0.12039 -0.02508 -0.00036 -0.00636 -0.00014 16 2 H 1S -0.01480 -0.07237 -0.09836 0.01672 -0.51406 17 2S -0.00326 -0.01588 -0.29782 0.02719 -0.48517 18 3PX -0.01511 -0.07391 0.04242 -0.00325 0.03962 19 3PY -0.00870 -0.04166 0.02651 -0.00146 0.00447 20 3PZ 0.09428 -0.01936 -0.00357 -0.06531 -0.00142 21 3 H 1S 0.07008 0.02336 0.09554 -0.11065 -0.50287 22 2S 0.01533 0.00511 0.18137 -0.28764 -0.45756 23 3PX 0.07155 0.02386 -0.02285 0.03970 0.03597 24 3PY -0.04653 0.07244 0.05660 0.01361 0.00287 25 3PZ -0.01984 -0.05718 -0.01842 -0.03540 -0.00428 26 4 H 1S -0.05528 0.04900 0.10842 0.12124 -0.49779 27 2S -0.01209 0.01072 0.21324 0.28547 -0.44501 28 3PX -0.05644 0.05005 -0.02721 -0.03843 0.03426 29 3PY 0.07122 0.04813 0.05470 -0.01975 0.00212 30 3PZ 0.00448 0.06055 0.01458 -0.03742 0.00269 31 5 C 1S 0.00001 0.00000 0.06816 0.10847 0.05305 32 2S 0.00012 -0.00004 0.88470 1.40797 0.68855 33 2PX 0.05468 -0.04849 0.00987 -0.00126 -0.18508 34 2PY -0.05417 -0.04157 -0.18681 0.00341 -0.01576 35 2PZ -0.00907 -0.04392 0.01693 0.19437 0.00958 36 3S -0.00036 0.00012 -2.46013 -3.91520 -1.91465 37 3PX 0.02388 -0.02118 0.02821 0.10650 0.72296 38 3PY -0.02368 -0.01816 0.77024 0.13233 0.12806 39 3PZ -0.00402 -0.01917 -0.21836 -0.95639 -0.15686 40 4XX 0.04116 -0.03654 0.02377 0.03933 0.03578 41 4YY -0.07963 -0.14865 0.05018 0.03308 0.02280 42 4ZZ 0.03849 0.18519 0.01818 0.07420 0.01311 43 4XY -0.02431 -0.21842 0.01194 -0.00923 0.01717 44 4XZ -0.23253 0.06704 0.00974 -0.00437 -0.02782 45 4YZ 0.17245 -0.00794 -0.02316 -0.00472 0.00655 46 6 C 1S -0.00001 0.00000 0.05562 -0.11756 0.04810 47 2S -0.00013 0.00002 0.72197 -1.52584 0.62432 48 2PX -0.06933 -0.02312 0.01043 0.00827 -0.18487 49 2PY 0.03347 -0.05967 -0.18600 0.01721 -0.01549 50 2PZ 0.00903 0.04373 0.00397 0.19534 -0.00106 51 3S 0.00038 -0.00005 -2.00760 4.24296 -1.73603 52 3PX -0.03027 -0.01010 0.01438 -0.14060 0.71756 53 3PY 0.01462 -0.02607 0.75009 -0.21841 0.12007 54 3PZ 0.00390 0.01911 0.11381 -0.98141 0.11471 55 4XX -0.05225 -0.01743 0.01919 -0.04323 0.03398 56 4YY 0.01382 -0.16759 0.04606 -0.03935 0.02120 57 4ZZ 0.03841 0.18503 0.00992 -0.07630 0.00983 58 4XY -0.06249 -0.21054 0.01296 0.00711 0.01735 59 4XZ -0.24040 0.02889 -0.01015 -0.00440 0.02774 60 4YZ 0.16162 -0.06191 0.02266 -0.00684 -0.00680 61 7 C 1S 0.00000 0.00000 -0.13342 0.00659 0.03716 62 2S 0.00002 0.00004 -1.73183 0.08551 0.48227 63 2PX 0.01464 0.07160 0.01832 0.00301 -0.18451 64 2PY 0.00532 0.02527 -0.19881 0.01085 -0.00805 65 2PZ -0.07591 0.01557 0.00979 0.18313 0.00398 66 3S -0.00004 -0.00012 4.81579 -0.23778 -1.34103 67 3PX 0.00641 0.03129 -0.19201 -0.00474 0.70593 68 3PY 0.00232 0.01103 1.07782 -0.05699 -0.06950 69 3PZ -0.03322 0.00682 -0.03492 -0.66597 -0.01462 70 4XX 0.01101 0.05390 -0.04990 0.00211 0.02992 71 4YY -0.03305 -0.15807 -0.08083 0.00438 0.00095 72 4ZZ 0.02204 0.10418 -0.04960 0.00241 0.01935 73 4XY -0.05022 -0.24752 0.00204 0.00068 -0.03251 74 4XZ -0.20344 0.04113 -0.00099 -0.01812 -0.00050 75 4YZ 0.21379 -0.04431 0.00175 0.03284 0.00072 76 8 H 1S -0.01478 -0.07239 0.32922 0.31250 0.26115 77 2S -0.00323 -0.01588 0.42679 0.15633 0.34425 78 3PX 0.08604 0.02854 -0.01040 -0.00573 0.06049 79 3PY -0.04163 0.07384 0.05683 -0.01020 -0.00217 80 3PZ -0.00750 -0.03613 -0.02676 -0.00889 -0.02168 81 9 H 1S 0.07010 0.02336 0.13523 0.43982 0.24993 82 2S 0.01545 0.00511 -0.05300 0.47109 0.31654 83 3PX -0.01801 -0.08886 -0.00608 -0.00871 0.06076 84 3PY 0.00854 -0.02634 0.01206 0.00155 0.02087 85 3PZ 0.08532 -0.02233 0.02955 -0.05589 -0.00357 86 10 H 1S -0.05526 0.04901 0.28206 0.43572 0.06990 87 2S -0.01205 0.01072 0.31016 0.46103 -0.12853 88 3PX -0.01122 0.00994 0.00224 0.00456 0.01316 89 3PY -0.02321 -0.09069 0.06240 -0.00937 -0.01435 90 3PZ -0.08725 0.01283 0.00113 -0.05535 0.03104 91 11 H 1S -0.01483 -0.07238 0.29201 -0.35807 0.24649 92 2S -0.00328 -0.01587 0.40597 -0.21742 0.33615 93 3PX -0.06792 0.06004 -0.00987 0.00420 0.06075 94 3PY 0.06725 0.05143 0.05748 0.00399 -0.00191 95 3PZ 0.00755 0.03636 0.02575 -0.01272 0.02122 96 12 H 1S 0.07007 0.02338 0.23201 -0.46685 0.05014 97 2S 0.01529 0.00512 0.25768 -0.48639 -0.14927 98 3PX 0.01421 0.00474 0.00169 -0.00536 0.01294 99 3PY -0.01395 -0.09261 0.06315 0.00323 -0.01397 100 3PZ -0.08533 0.02211 -0.00690 -0.05344 -0.03346 101 13 H 1S -0.05530 0.04901 0.08518 -0.46257 0.23015 102 2S -0.01219 0.01077 -0.10551 -0.47575 0.29571 103 3PX -0.01831 -0.08879 -0.00522 0.00666 0.06106 104 3PY -0.01853 -0.02082 0.01190 -0.00358 0.02075 105 3PZ 0.08717 -0.01303 -0.03551 -0.05242 0.00122 106 14 H 1S -0.01480 -0.07239 -0.52290 0.02885 0.00642 107 2S -0.00324 -0.01584 -0.53488 0.03389 -0.19533 108 3PX -0.00301 -0.01469 -0.00660 0.00009 0.01248 109 3PY -0.01692 -0.08361 0.04814 -0.00340 0.04036 110 3PZ -0.09433 0.01913 -0.00353 -0.06522 -0.00136 111 15 H 1S 0.07008 0.02338 -0.46277 0.13763 0.20279 112 2S 0.01542 0.00513 -0.38606 0.30299 0.29030 113 3PX -0.06774 0.06026 0.00290 -0.00406 0.06144 114 3PY 0.05192 0.04650 0.02967 -0.04404 -0.01282 115 3PZ 0.01984 0.05740 0.00464 -0.03727 0.01459 116 16 H 1S -0.05528 0.04902 -0.47564 -0.09433 0.19773 117 2S -0.01215 0.01078 -0.41789 -0.27078 0.27783 118 3PX 0.08596 0.02882 0.00317 0.00103 0.06159 119 3PY -0.02947 0.06338 0.03443 0.04111 -0.01094 120 3PZ -0.00440 -0.06035 -0.00857 -0.03568 -0.01622 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 -0.00004 0.00000 0.00005 123 2PX 0.00000 0.00000 0.00241 0.00062 -0.03434 124 2PY 0.00000 0.00000 -0.03429 0.00189 -0.00237 125 2PZ 0.00000 0.00000 0.00184 0.03437 0.00075 126 3S 0.00000 0.00000 0.00003 0.00000 -0.00004 127 3PX 0.00001 0.00002 -0.08711 -0.02260 1.24937 128 3PY -0.00001 -0.00003 1.24780 -0.06877 0.08572 129 3PZ -0.00009 0.00002 -0.06704 -1.25054 -0.02729 130 4XX 0.00004 0.00004 0.00476 0.00123 -0.06833 131 4YY 0.04737 0.22727 -0.05063 0.00231 0.03086 132 4ZZ -0.04742 -0.22732 0.04586 -0.00354 0.03748 133 4XY 0.07529 0.37167 0.03942 -0.00217 0.00270 134 4XZ 0.37163 -0.07531 -0.00211 -0.03954 -0.00085 135 4YZ -0.26251 0.05470 -0.00331 -0.05580 -0.00123 71 72 73 74 75 V V V V V Eigenvalues -- 1.30285 1.30285 1.30285 1.58820 1.61879 1 1 C 1S 0.00001 -0.00005 0.00002 0.04714 -0.00041 2 2S 0.00008 -0.00067 0.00025 0.11264 -0.48474 3 2PX 0.00000 -0.00010 0.00003 -0.35124 -0.23130 4 2PY 0.00431 -0.17019 -0.00562 0.00004 -0.00523 5 2PZ -0.16754 -0.00523 0.03009 0.00002 -0.00017 6 3S -0.00021 0.00185 -0.00069 -1.98537 1.01225 7 3PX -0.00001 0.00049 -0.00016 -0.55505 0.67191 8 3PY -0.01710 0.67482 0.02229 0.00005 0.00198 9 3PZ 0.66433 0.02075 -0.11929 0.00003 0.00003 10 4XX 0.00004 0.00003 0.00001 -0.02068 0.48054 11 4YY -0.00312 0.15633 0.00501 0.02237 -0.22517 12 4ZZ 0.00309 -0.15642 -0.00499 0.02233 -0.20946 13 4XY -0.01001 0.39284 0.01296 0.00006 -0.02221 14 4XZ 0.38682 0.01212 -0.06925 0.00001 -0.00081 15 4YZ -0.17788 -0.00459 0.03188 0.00000 0.00027 16 2 H 1S 0.00169 -0.07156 -0.00226 0.15679 0.08660 17 2S 0.00726 -0.30835 -0.01001 0.19167 -0.10908 18 3PX -0.00497 0.21059 0.00687 -0.00983 -0.14277 19 3PY -0.00210 0.09409 0.00303 0.01632 0.02346 20 3PZ -0.06512 -0.00207 0.02118 0.00003 0.00040 21 3 H 1S 0.06002 0.03727 -0.00972 0.15678 0.08954 22 2S 0.25914 0.16164 -0.04210 0.19167 -0.10960 23 3PX -0.17706 -0.11054 0.02874 -0.00992 -0.09473 24 3PY 0.07105 -0.02563 -0.00522 -0.00814 -0.00893 25 3PZ 0.05045 0.07174 -0.01182 -0.01412 -0.03392 26 4 H 1S -0.06165 0.03371 0.01219 0.15679 0.08944 27 2S -0.26634 0.14622 0.05231 0.19166 -0.10958 28 3PX 0.18203 -0.09998 -0.03563 -0.00992 -0.09651 29 3PY -0.06994 -0.02899 0.00350 -0.00820 -0.00856 30 3PZ 0.05349 -0.06847 -0.01638 0.01409 0.03374 31 5 C 1S -0.00005 0.00008 0.00007 0.04715 0.00014 32 2S -0.00068 0.00109 0.00083 0.11299 0.20127 33 2PX 0.13863 -0.07620 -0.02707 0.11701 -0.05669 34 2PY 0.02311 0.05264 0.13841 0.16608 -0.04522 35 2PZ 0.06995 -0.00047 0.06931 -0.28640 0.06871 36 3S 0.00189 -0.00303 -0.00230 -1.98634 -0.41906 37 3PX -0.54978 0.30223 0.10740 0.18511 0.10215 38 3PY -0.09171 -0.20867 -0.54874 0.26278 0.13163 39 3PZ -0.27729 0.00166 -0.27495 -0.45312 -0.22361 40 4XX 0.06468 -0.03548 -0.01259 0.01766 0.08297 41 4YY 0.12647 0.03439 0.20184 0.01275 0.05043 42 4ZZ -0.19122 0.00119 -0.18917 -0.00641 -0.15249 43 4XY 0.24168 -0.01670 0.20594 -0.00791 0.00948 44 4XZ -0.22199 0.18919 0.19022 0.01350 0.01189 45 4YZ 0.11794 -0.13343 -0.17286 0.01942 0.17304 46 6 C 1S 0.00006 0.00006 -0.00007 0.04715 0.00014 47 2S 0.00078 0.00081 -0.00088 0.11297 0.20603 48 2PX -0.13482 -0.08426 0.02189 0.11704 -0.05736 49 2PY -0.02608 0.06041 -0.13499 0.16501 -0.04590 50 2PZ 0.06987 -0.00047 0.06880 0.28701 -0.07085 51 3S -0.00215 -0.00227 0.00244 -1.98630 -0.42899 52 3PX 0.53469 0.33416 -0.08686 0.18515 0.10434 53 3PY 0.10349 -0.23949 0.53516 0.26107 0.13385 54 3PZ -0.27697 0.00204 -0.27292 0.45406 0.22952 55 4XX -0.06295 -0.03928 0.01018 0.01766 0.08425 56 4YY -0.12897 0.04051 -0.19831 0.01288 0.05169 57 4ZZ 0.19200 -0.00114 0.18804 -0.00654 -0.15547 58 4XY -0.24013 -0.01380 -0.20764 -0.00785 0.00762 59 4XZ -0.21340 -0.21150 0.17638 -0.01354 -0.01411 60 4YZ 0.10991 0.15001 -0.16524 -0.01933 -0.17529 61 7 C 1S -0.00001 -0.00010 -0.00001 0.04715 0.00004 62 2S -0.00017 -0.00122 -0.00019 0.11325 0.07724 63 2PX -0.00378 0.16027 0.00525 0.11697 -0.03937 64 2PY -0.00141 0.05648 0.00215 -0.33101 0.02544 65 2PZ 0.02732 0.00624 -0.16774 -0.00062 -0.00012 66 3S 0.00048 0.00338 0.00053 -1.98715 -0.16022 67 3PX 0.01497 -0.63562 -0.02084 0.18524 0.04582 68 3PY 0.00560 -0.22378 -0.00849 -0.52417 -0.09712 69 3PZ -0.10833 -0.02476 0.66514 -0.00098 -0.00012 70 4XX -0.00177 0.07476 0.00242 0.01771 0.04971 71 4YY 0.00561 -0.23120 -0.00854 -0.01634 -0.13472 72 4ZZ -0.00386 0.15632 0.00611 0.02261 0.07766 73 4XY 0.00846 -0.36238 -0.01126 0.01579 -0.06908 74 4XZ 0.04857 0.01018 -0.29731 0.00002 0.00039 75 4YZ -0.05001 -0.01199 0.30623 -0.00009 -0.00104 76 8 H 1S -0.05098 0.00084 -0.04983 0.15677 -0.03088 77 2S -0.21965 0.00239 -0.21610 0.19177 0.04428 78 3PX -0.04623 -0.02302 -0.11663 -0.00435 -0.02008 79 3PY -0.14072 0.01783 -0.08825 -0.00623 -0.10056 80 3PZ 0.08359 -0.00072 0.08238 -0.01744 0.11550 81 9 H 1S -0.01102 0.03365 0.06232 0.15673 -0.03363 82 2S -0.04687 0.14444 0.26844 0.19176 0.04474 83 3PX 0.03017 0.03188 0.11974 -0.00444 0.00871 84 3PY 0.01352 0.00228 0.02552 0.01818 -0.03344 85 3PZ 0.05928 -0.10665 -0.16116 -0.00315 0.10703 86 10 H 1S 0.06140 -0.03355 -0.01176 0.15676 -0.04612 87 2S 0.26604 -0.14601 -0.05175 0.19180 0.04692 88 3PX -0.01603 0.00881 0.00314 0.01865 -0.00715 89 3PY 0.12186 -0.03221 0.03069 0.00197 0.06799 90 3PZ -0.15901 0.10747 0.06268 -0.00344 -0.09826 91 11 H 1S 0.05102 -0.00009 0.04981 0.15677 -0.03181 92 2S 0.21970 -0.00139 0.21607 0.19176 0.04537 93 3PX 0.04745 -0.02837 0.11494 -0.00435 -0.01980 94 3PY 0.13956 0.01866 0.08914 -0.00629 -0.09972 95 3PZ 0.08411 -0.00064 0.08270 0.01742 -0.11611 96 12 H 1S -0.05968 -0.03722 0.00946 0.15675 -0.04695 97 2S -0.25870 -0.16158 0.04177 0.19180 0.04799 98 3PX 0.01557 0.00973 -0.00253 0.01865 -0.00787 99 3PY -0.11967 -0.03540 -0.03311 0.00195 0.06656 100 3PZ -0.15412 -0.11886 0.05518 0.00344 0.09736 101 13 H 1S 0.00934 0.03801 -0.06004 0.15674 -0.03448 102 2S 0.03956 0.16357 -0.25849 0.19175 0.04581 103 3PX -0.03182 0.03818 -0.11749 -0.00444 0.00793 104 3PY -0.01385 0.00285 -0.02477 0.01817 -0.03408 105 3PZ 0.05388 0.11960 -0.15386 0.00323 -0.10831 106 14 H 1S -0.00173 0.07082 0.00229 0.15675 -0.02445 107 2S -0.00732 0.30741 0.01004 0.19185 0.01913 108 3PX 0.00044 -0.01855 -0.00061 0.01862 0.01161 109 3PY 0.00539 -0.22977 -0.00738 -0.00390 -0.15898 110 3PZ 0.02025 0.00218 -0.06549 -0.00001 0.00005 111 15 H 1S 0.01068 -0.03370 -0.06206 0.15672 -0.00917 112 2S 0.04642 -0.14451 -0.26813 0.19188 0.01645 113 3PX 0.01309 -0.00482 -0.12677 -0.00442 0.00108 114 3PY -0.02912 0.10285 0.14959 -0.01188 0.10918 115 3PZ -0.01497 0.06830 0.05469 0.01410 0.03747 116 16 H 1S -0.00909 -0.03817 0.05961 0.15672 -0.00905 117 2S -0.03925 -0.16379 0.25794 0.19187 0.01642 118 3PX -0.01266 -0.01369 0.12615 -0.00442 0.00002 119 3PY 0.02406 0.11392 -0.14269 -0.01185 0.11083 120 3PZ -0.01156 -0.07193 0.04957 -0.01414 -0.03723 121 17 N 1S 0.00000 0.00000 0.00000 -0.15025 0.00008 122 2S 0.00000 -0.00002 -0.00001 -2.38181 0.00121 123 2PX 0.00000 -0.00001 0.00000 0.00005 0.18910 124 2PY 0.00000 -0.00003 0.00000 -0.00002 0.03484 125 2PZ -0.00001 0.00000 0.00002 0.00000 0.00119 126 3S -0.00001 0.00006 0.00002 7.08073 -0.00358 127 3PX -0.00005 0.00048 -0.00016 0.00051 0.42782 128 3PY 0.00010 0.00109 0.00009 -0.00034 0.07889 129 3PZ 0.00061 -0.00010 -0.00073 -0.00002 0.00270 130 4XX 0.00000 -0.00003 0.00001 -0.22750 0.52657 131 4YY -0.00001 -0.00004 -0.00001 -0.22807 -0.19438 132 4ZZ 0.00000 0.00006 0.00000 -0.22779 -0.33184 133 4XY 0.00000 0.00003 0.00000 0.00006 -0.05595 134 4XZ 0.00002 0.00000 -0.00003 -0.00001 -0.00199 135 4YZ 0.00004 -0.00001 -0.00004 0.00001 -0.00229 76 77 78 79 80 V V V V V Eigenvalues -- 1.61880 1.61881 1.63902 1.63902 1.69275 1 1 C 1S 0.00000 0.00009 0.00000 0.00000 -0.01848 2 2S 0.00023 0.08948 0.00014 0.00002 0.21429 3 2PX 0.00011 0.04254 0.00004 0.00000 0.38411 4 2PY 0.00093 -0.02853 0.04435 0.00757 -0.00934 5 2PZ -0.02901 -0.00091 -0.00757 0.04435 -0.00016 6 3S -0.00046 -0.18750 -0.00040 -0.00009 1.30675 7 3PX -0.00031 -0.12415 -0.00022 -0.00004 0.20948 8 3PY -0.00036 0.01071 0.11555 0.01971 -0.11136 9 3PZ 0.01089 0.00036 -0.01973 0.11564 -0.00174 10 4XX -0.00024 -0.08867 -0.00015 -0.00002 -0.18471 11 4YY 0.00125 -0.00280 0.16865 0.02976 0.01620 12 4ZZ -0.00103 0.08301 -0.16852 -0.02974 0.10908 13 4XY 0.00390 -0.12008 0.03401 0.00579 -0.03686 14 4XZ -0.12211 -0.00381 -0.00581 0.03396 -0.00055 15 4YZ 0.05041 0.00131 0.03435 -0.19472 0.00054 16 2 H 1S 0.00027 -0.02633 -0.20231 -0.03492 -0.04492 17 2S 0.00000 0.02201 0.10061 0.01738 -0.12200 18 3PX 0.00527 -0.15033 0.23090 0.03985 -0.00948 19 3PY 0.00101 -0.04260 0.03137 0.00547 -0.03651 20 3PZ 0.05948 0.00168 0.00502 -0.02880 0.00019 21 3 H 1S 0.00865 -0.01098 0.07087 0.19268 -0.10253 22 2S -0.00145 0.01934 -0.03520 -0.09575 -0.16466 23 3PX 0.14791 0.11040 -0.08088 -0.21985 0.03557 24 3PY -0.04311 0.03622 -0.01829 0.02369 0.03203 25 3PZ -0.01219 -0.03687 0.02323 0.02090 0.02251 26 4 H 1S -0.00905 -0.01150 0.13136 -0.15777 -0.10162 27 2S 0.00161 0.01943 -0.06527 0.07840 -0.16399 28 3PX -0.15302 0.10153 -0.14991 0.18002 0.03486 29 3PY 0.04106 0.03857 -0.00918 -0.02849 0.03235 30 3PZ -0.01457 0.03621 -0.02891 0.01178 -0.02227 31 5 C 1S -0.00032 0.00017 0.00000 0.00001 0.00755 32 2S -0.40933 0.18676 0.00001 -0.00011 -0.08757 33 2PX 0.05712 -0.02073 -0.02714 0.03263 0.00326 34 2PY 0.08198 -0.06540 -0.02508 -0.03064 0.07590 35 2PZ -0.16878 0.06272 -0.02566 -0.00457 -0.14708 36 3S 0.85406 -0.39051 -0.00011 0.00001 -0.53393 37 3PX -0.18606 0.08297 -0.07073 0.08490 -0.55850 38 3PY -0.26426 0.13127 -0.06536 -0.08003 0.06051 39 3PZ 0.46613 -0.20749 -0.06685 -0.01155 -0.29805 40 4XX -0.10993 0.04484 -0.08537 0.10249 -0.13291 41 4YY -0.01234 0.08283 0.05664 -0.10721 0.16684 42 4ZZ 0.16106 -0.14535 0.02873 0.00474 -0.00965 43 4XY 0.15968 -0.00105 0.16011 0.07529 0.19362 44 4XZ -0.19219 0.15396 0.02709 0.12258 -0.22442 45 4YZ -0.26872 0.05858 0.07973 -0.07000 0.14842 46 6 C 1S 0.00031 0.00019 0.00000 0.00000 0.00761 47 2S 0.39519 0.21051 0.00002 0.00011 -0.08837 48 2PX -0.05514 -0.02405 -0.01464 -0.03983 0.00381 49 2PY -0.07682 -0.06984 -0.03402 0.02045 0.07611 50 2PZ -0.16423 -0.07280 0.02555 0.00440 0.14843 51 3S -0.82459 -0.44003 -0.00014 -0.00015 -0.53867 52 3PX 0.17968 0.09379 -0.03816 -0.10369 -0.55739 53 3PY 0.25280 0.14570 -0.08864 0.05344 0.06092 54 3PZ 0.45135 0.23508 0.06657 0.01178 0.29793 55 4XX 0.10608 0.05118 -0.04608 -0.12516 -0.13283 56 4YY 0.00852 0.08388 0.01777 0.12059 0.16738 57 4ZZ -0.15205 -0.15499 0.02831 0.00455 -0.01005 58 4XY -0.15879 -0.00986 0.17631 -0.01766 0.19200 59 4XZ -0.18324 -0.16510 -0.06596 0.10635 0.22557 60 4YZ -0.26203 -0.07325 -0.05174 -0.09218 -0.14710 61 7 C 1S 0.00001 -0.00037 0.00001 0.00000 0.00330 62 2S 0.01391 -0.48657 -0.00014 -0.00001 -0.03835 63 2PX -0.00193 0.07319 0.04184 0.00722 -0.03053 64 2PY 0.00642 -0.22075 0.01467 0.00262 -0.08359 65 2PZ -0.02898 -0.00127 0.00768 -0.04434 -0.00028 66 3S -0.02901 1.01450 0.00016 -0.00002 -0.23335 67 3PX 0.00631 -0.22306 0.10890 0.01879 -0.62668 68 3PY -0.01823 0.63602 0.03863 0.00687 -0.26112 69 3PZ 0.01092 0.00153 0.02001 -0.11545 -0.00197 70 4XX 0.00372 -0.13604 0.13143 0.02270 -0.13538 71 4YY -0.01050 0.39340 0.03741 0.00634 -0.12544 72 4ZZ 0.00547 -0.21124 -0.16882 -0.02904 0.27144 73 4XY 0.00825 -0.27155 0.08766 0.01476 -0.29323 74 4XZ 0.08809 0.00208 -0.03351 0.19501 0.00032 75 4YZ -0.09842 -0.00159 -0.00523 0.03290 -0.00107 76 8 H 1S 0.08056 -0.02795 -0.20229 -0.03485 -0.10140 77 2S -0.09335 0.04113 0.10057 0.01737 -0.03888 78 3PX -0.02202 -0.08794 -0.08772 -0.03937 0.02873 79 3PY -0.03285 -0.05083 -0.13298 -0.00582 -0.10646 80 3PZ -0.02471 0.11209 0.17016 0.02937 0.06955 81 9 H 1S 0.07205 -0.04347 0.07090 0.19270 -0.04377 82 2S -0.09185 0.04388 -0.03522 -0.09577 0.00381 83 3PX 0.06304 0.06758 0.05459 0.07916 0.05797 84 3PY 0.08753 0.01897 0.03701 0.07621 0.01780 85 3PZ -0.09484 -0.10331 -0.05554 -0.19315 0.09832 86 10 H 1S 0.07185 -0.03074 0.13140 -0.15769 0.24693 87 2S -0.09182 0.04164 -0.06531 0.07839 0.21922 88 3PX 0.06202 -0.03259 0.03074 -0.03688 0.06848 89 3PY 0.09054 -0.00265 0.09375 -0.07303 0.09544 90 3PZ -0.09997 0.10729 -0.11686 0.16328 -0.13106 91 11 H 1S -0.07838 -0.03266 -0.20228 -0.03499 -0.10049 92 2S 0.09022 0.04654 0.10057 0.01737 -0.03789 93 3PX 0.02741 -0.08649 -0.09587 0.00768 0.02885 94 3PY 0.03705 -0.04835 -0.12660 -0.03899 -0.10603 95 3PZ -0.01654 -0.11349 -0.17063 -0.02952 -0.06943 96 12 H 1S -0.06937 -0.03490 0.07092 0.19262 0.24694 97 2S 0.08866 0.04696 -0.03524 -0.09574 0.21954 98 3PX -0.05991 -0.03620 0.01660 0.04508 0.06857 99 3PY -0.09067 -0.00758 0.06364 0.09952 0.09462 100 3PZ -0.09496 -0.11306 0.05560 0.19337 0.13137 101 13 H 1S -0.06895 -0.04764 0.13140 -0.15776 -0.04377 102 2S 0.08858 0.04920 -0.06529 0.07844 0.00413 103 3PX -0.06703 0.06376 0.07798 -0.05630 0.05763 104 3PY -0.08773 0.01342 0.05998 -0.05878 0.01813 105 3PZ -0.09982 0.09761 0.11728 -0.16357 -0.09829 106 14 H 1S -0.00242 0.08746 -0.20226 -0.03491 0.24674 107 2S 0.00311 -0.10943 0.10052 0.01736 0.19868 108 3PX -0.00211 0.06943 -0.04731 -0.00816 0.06375 109 3PY 0.00445 -0.12296 0.22820 0.03933 -0.17364 110 3PZ 0.05947 0.00152 -0.00455 0.02890 -0.00007 111 15 H 1S -0.01158 0.08951 0.07096 0.19264 -0.10069 112 2S 0.00474 -0.10979 -0.03526 -0.09578 -0.05876 113 3PX 0.08904 0.02622 0.00976 0.09565 0.05013 114 3PY -0.12553 -0.09957 -0.08242 -0.19944 0.10955 115 3PZ -0.01480 0.03235 -0.02341 -0.02125 0.05837 116 16 H 1S 0.00637 0.09004 0.13144 -0.15769 -0.10158 117 2S 0.00156 -0.10988 -0.06533 0.07841 -0.05943 118 3PX -0.09044 0.02092 0.04126 -0.08684 0.04967 119 3PY 0.12994 -0.09191 -0.14460 0.16032 0.11034 120 3PZ -0.01193 -0.03350 0.02863 -0.01157 -0.05785 121 17 N 1S 0.00000 -0.00007 -0.00001 0.00000 0.00002 122 2S 0.00000 -0.00108 -0.00015 -0.00008 0.00026 123 2PX -0.00008 -0.03487 -0.00005 -0.00001 -0.57986 124 2PY -0.00615 0.18898 0.00005 0.00000 -0.09499 125 2PZ 0.19218 0.00604 -0.00001 0.00013 -0.00144 126 3S 0.00000 0.00318 0.00044 0.00023 -0.00076 127 3PX -0.00016 -0.07890 -0.00015 -0.00001 2.25039 128 3PY -0.01387 0.42774 0.00009 0.00005 0.36866 129 3PZ 0.43488 0.01361 0.00000 -0.00011 0.00559 130 4XX -0.00028 -0.09725 -0.00012 0.00003 -0.13231 131 4YY -0.00987 0.42053 0.32822 0.05791 0.05085 132 4ZZ 0.01015 -0.32358 -0.32814 -0.05796 0.08153 133 4XY 0.00984 -0.30392 0.53631 0.09153 0.01255 134 4XZ -0.30914 -0.00971 -0.09157 0.53622 0.00021 135 4YZ -0.43680 -0.01128 0.06684 -0.37909 0.00018 81 82 83 84 85 V V V V V Eigenvalues -- 1.69276 1.69278 1.82226 1.82226 1.82227 1 1 C 1S 0.00012 0.00303 0.00000 0.00000 0.00000 2 2S -0.00141 -0.03505 0.00001 0.00000 0.00001 3 2PX -0.00254 -0.06294 0.00000 0.00000 0.00000 4 2PY -0.00139 -0.05677 -0.00752 -0.06762 0.00383 5 2PZ -0.05753 0.00144 -0.06119 0.00844 0.02881 6 3S -0.00863 -0.21431 -0.00001 0.00005 -0.00003 7 3PX -0.00143 -0.03446 0.00002 0.00004 -0.00002 8 3PY -0.01664 -0.67935 0.03994 0.35891 -0.02035 9 3PZ -0.68842 0.01715 0.32474 -0.04481 -0.15288 10 4XX 0.00119 0.03021 -0.00001 -0.00001 0.00000 11 4YY -0.00895 -0.29348 0.01809 0.15546 -0.00918 12 4ZZ 0.00815 0.27300 -0.01809 -0.15545 0.00918 13 4XY -0.00550 -0.22500 -0.00927 -0.08330 0.00472 14 4XZ -0.22793 0.00570 -0.07543 0.01039 0.03553 15 4YZ 0.33143 -0.01007 -0.16241 0.02343 0.07646 16 2 H 1S 0.00668 0.24606 -0.01942 -0.17192 0.00988 17 2S 0.00554 0.19683 -0.01088 -0.09626 0.00554 18 3PX -0.00492 -0.18504 -0.00098 -0.00874 0.00052 19 3PY -0.00010 0.00174 -0.01172 -0.10170 0.00504 20 3PZ 0.11907 -0.00317 0.12631 0.01048 0.43382 21 3 H 1S -0.20649 -0.09715 0.14444 0.06709 -0.06838 22 2S -0.15241 -0.05742 0.08085 0.03756 -0.03826 23 3PX 0.16171 0.08327 0.00736 0.00340 -0.00345 24 3PY -0.05127 0.08569 0.14416 -0.07526 0.36013 25 3PZ 0.02491 -0.05832 -0.18141 -0.00250 -0.16037 26 4 H 1S 0.20145 -0.10805 -0.12502 0.10482 0.05850 27 2S 0.14985 -0.06551 -0.06997 0.05869 0.03273 28 3PX -0.15718 0.09180 -0.00640 0.00532 0.00294 29 3PY 0.05553 0.08261 -0.16121 -0.08167 -0.35051 30 3PZ 0.02832 0.05720 -0.17895 0.02431 -0.16324 31 5 C 1S -0.01509 0.00811 0.00000 0.00000 0.00000 32 2S 0.17503 -0.09402 0.00002 0.00000 -0.00003 33 2PX -0.11965 0.07379 0.04634 -0.03886 -0.02167 34 2PY -0.17170 0.03473 0.02620 0.02276 0.04901 35 2PZ 0.23620 -0.15639 0.03414 -0.00268 0.01954 36 3S 1.06734 -0.57358 0.00001 0.00002 -0.00001 37 3PX -0.23761 0.24132 -0.24599 0.20627 0.11506 38 3PY -0.36011 -0.49487 -0.13910 -0.12078 -0.26005 39 3PZ -0.09610 -0.30113 -0.18116 0.01426 -0.10379 40 4XX -0.00769 0.02720 -0.13344 0.11195 0.06247 41 4YY 0.09580 0.00580 0.02849 -0.10349 -0.12232 42 4ZZ -0.13666 -0.00691 0.10493 -0.00846 0.05986 43 4XY 0.17816 0.25664 0.06906 0.03574 0.09594 44 4XZ 0.09754 0.20892 0.04709 0.01484 0.05236 45 4YZ 0.12461 -0.16410 0.08689 -0.02030 0.03133 46 6 C 1S 0.01547 0.00729 0.00000 0.00000 0.00000 47 2S -0.17941 -0.08455 -0.00001 -0.00001 0.00002 48 2PX 0.12344 0.06730 -0.05353 -0.02487 0.02534 49 2PY 0.17207 0.02498 -0.02124 0.02233 -0.05168 50 2PZ 0.24420 0.14364 0.03406 -0.00269 0.01935 51 3S -1.09416 -0.51572 -0.00001 0.00006 0.00002 52 3PX 0.25264 0.22823 0.28418 0.13201 -0.13453 53 3PY 0.33316 -0.51456 0.11276 -0.11851 0.27419 54 3PZ -0.07995 0.30392 -0.18072 0.01426 -0.10278 55 4XX 0.00974 0.02668 0.15420 0.07165 -0.07301 56 4YY -0.09696 0.00992 -0.04982 -0.08006 0.13268 57 4ZZ 0.13698 -0.01315 -0.10437 0.00841 -0.05967 58 4XY -0.16532 0.26665 -0.06075 0.03919 -0.10045 59 4XZ 0.08463 -0.21282 0.04301 -0.01877 0.05393 60 4YZ 0.13288 0.15726 0.08986 0.00350 0.03079 61 7 C 1S -0.00050 -0.01842 0.00000 0.00000 0.00000 62 2S 0.00579 0.21362 -0.00002 0.00000 0.00000 63 2PX -0.00360 -0.13717 0.00720 0.06373 -0.00367 64 2PY 0.00986 0.35764 0.00255 0.02253 -0.00117 65 2PZ -0.05751 0.00221 -0.00701 -0.00306 -0.06771 66 3S 0.03537 1.30280 0.00002 0.00002 0.00001 67 3PX -0.00358 -0.18422 -0.03823 -0.33830 0.01946 68 3PY 0.00604 0.15640 -0.01357 -0.11958 0.00621 69 3PZ -0.68844 0.01873 0.03718 0.01625 0.35940 70 4XX 0.00064 0.01193 -0.02074 -0.18357 0.01055 71 4YY -0.00431 -0.18433 0.00323 0.02809 -0.00117 72 4ZZ 0.00206 0.11315 0.01752 0.15548 -0.00938 73 4XY 0.00098 0.03981 0.00097 0.00839 -0.00022 74 4XZ 0.38853 -0.01032 -0.01468 -0.00647 -0.14178 75 4YZ -0.10453 0.00215 -0.01440 -0.00662 -0.13854 76 8 H 1S -0.20717 -0.09693 -0.15015 0.01204 -0.08571 77 2S -0.22593 -0.03288 -0.08405 0.00673 -0.04799 78 3PX -0.03121 -0.10854 0.19948 0.23126 -0.21341 79 3PY -0.04014 -0.00889 -0.04696 -0.17108 0.20464 80 3PZ 0.11789 0.06739 0.04492 -0.00396 0.02612 81 9 H 1S 0.00605 0.24628 0.02516 0.09279 0.14419 82 2S -0.06800 0.22139 0.01408 0.05195 0.08072 83 3PX 0.07697 0.06554 -0.08984 -0.32327 0.16212 84 3PY 0.01119 0.09654 -0.01724 -0.06074 0.13969 85 3PZ -0.01253 -0.12927 -0.04513 -0.16152 0.15624 86 10 H 1S -0.00232 -0.04002 0.12499 -0.10484 -0.05849 87 2S -0.07413 0.00926 0.06998 -0.05868 -0.03274 88 3PX -0.01716 -0.00083 0.06759 -0.05664 -0.03164 89 3PY 0.07528 0.05976 0.16446 0.31886 -0.15693 90 3PZ -0.00579 0.09666 0.13075 0.15521 -0.10756 91 11 H 1S 0.20213 -0.10788 0.15015 -0.01204 0.08572 92 2S 0.22403 -0.04493 0.08405 -0.00674 0.04798 93 3PX 0.02524 -0.11006 -0.14032 0.29245 0.18330 94 3PY 0.03965 -0.01076 0.00496 -0.19925 -0.18345 95 3PZ 0.11456 -0.07363 0.04504 -0.00397 0.02538 96 12 H 1S -0.00092 -0.04006 -0.14442 -0.06710 0.06837 97 2S 0.07355 0.00532 -0.08085 -0.03757 0.03828 98 3PX 0.01678 -0.00175 -0.07807 -0.03626 0.03697 99 3PY -0.07236 0.06406 -0.08774 0.36381 0.11804 100 3PZ -0.01180 -0.09596 0.09126 -0.19019 -0.08719 101 13 H 1S 0.00733 0.24625 -0.00573 0.07913 -0.15408 102 2S 0.07973 0.21743 -0.00321 0.04429 -0.08625 103 3PX -0.07360 0.06959 0.01362 -0.35133 -0.12332 104 3PY -0.00607 0.09653 0.00154 -0.07915 -0.13220 105 3PZ -0.00517 0.13010 -0.00609 0.18387 0.13590 106 14 H 1S -0.00164 -0.04119 0.01943 0.17192 -0.00989 107 2S -0.00361 -0.11892 0.01087 0.09624 -0.00553 108 3PX -0.00095 -0.03030 0.01052 0.09294 -0.00535 109 3PY -0.00047 -0.02369 0.00395 0.04223 -0.00222 110 3PZ 0.11907 -0.00323 0.43381 -0.05550 -0.11406 111 15 H 1S 0.20144 -0.10903 -0.02517 -0.09279 -0.14416 112 2S 0.14685 -0.16920 -0.01407 -0.05194 -0.08073 113 3PX 0.10390 0.01659 -0.35012 0.11884 0.04615 114 3PY -0.13166 0.04915 -0.12466 0.03697 0.00869 115 3PZ 0.02565 -0.02214 -0.23205 0.00851 -0.07165 116 16 H 1S -0.20654 -0.09810 0.00574 -0.07913 0.15405 117 2S -0.15543 -0.16112 0.00319 -0.04430 0.08626 118 3PX -0.10308 0.02214 0.36714 0.03200 -0.05484 119 3PY 0.13351 0.04197 0.13050 0.00697 -0.01095 120 3PZ 0.02756 0.02088 -0.22858 0.03527 -0.07323 121 17 N 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 122 2S -0.00002 -0.00026 0.00000 0.00004 0.00000 123 2PX 0.00379 0.09492 0.00000 0.00000 0.00000 124 2PY -0.01420 -0.57970 0.00001 0.00002 -0.00001 125 2PZ -0.58741 0.01463 -0.00002 0.00000 0.00001 126 3S 0.00007 0.00076 -0.00001 -0.00012 0.00000 127 3PX -0.01470 -0.36843 0.00000 0.00000 0.00000 128 3PY 0.05514 2.24988 -0.00002 -0.00004 0.00001 129 3PZ 2.27977 -0.05680 0.00006 0.00000 -0.00008 130 4XX 0.00087 0.02166 0.00000 -0.00001 0.00000 131 4YY -0.00325 -0.10443 0.00000 -0.00001 0.00000 132 4ZZ 0.00237 0.08271 0.00000 0.00002 0.00000 133 4XY 0.00188 0.07639 0.00000 0.00000 0.00000 134 4XZ 0.07748 -0.00193 0.00000 0.00000 -0.00002 135 4YZ 0.10942 -0.00332 0.00002 0.00000 -0.00001 86 87 88 89 90 V V V V V Eigenvalues -- 1.83660 1.86856 1.86858 1.86859 1.90598 1 1 C 1S 0.00000 -0.02578 0.00001 0.00321 0.01772 2 2S 0.00000 0.02903 -0.00001 -0.00362 0.04368 3 2PX 0.00000 0.08960 -0.00005 -0.01116 -0.13409 4 2PY 0.00000 -0.01515 -0.00389 -0.12171 0.00009 5 2PZ -0.00001 0.00042 -0.12265 0.00387 0.00001 6 3S 0.00001 0.48666 -0.00023 -0.06053 -0.97656 7 3PX 0.00000 0.18679 -0.00007 -0.02321 -0.65099 8 3PY 0.00000 0.03414 0.00876 0.27421 -0.00035 9 3PZ 0.00002 -0.00097 0.27640 -0.00871 0.00005 10 4XX -0.00001 -0.18991 0.00005 0.02358 -0.49891 11 4YY 0.00000 0.06366 0.00874 0.22854 0.22141 12 4ZZ 0.00000 0.00568 -0.00873 -0.23712 0.22178 13 4XY 0.00000 -0.04021 -0.01035 -0.32346 0.00016 14 4XZ -0.00002 0.00114 -0.32599 0.01026 0.00004 15 4YZ -0.00001 0.00113 -0.27090 0.01006 -0.00001 16 2 H 1S 0.00000 -0.11152 -0.01048 -0.30175 -0.04220 17 2S 0.00000 0.03809 0.00039 0.00753 0.09724 18 3PX 0.00002 -0.02158 -0.00332 -0.09698 0.13364 19 3PY -0.00054 -0.05390 -0.00789 -0.23697 -0.02400 20 3PZ 0.29074 0.00031 -0.11401 0.00337 -0.00005 21 3 H 1S 0.00001 -0.05449 0.27656 0.15541 -0.04255 22 2S 0.00000 0.03588 -0.01076 -0.01024 0.09720 23 3PX 0.00003 -0.00357 0.08728 0.04735 0.13362 24 3PY 0.25206 -0.00586 -0.05983 -0.14441 0.01209 25 3PZ -0.14491 0.01475 -0.21188 -0.05078 0.02091 26 4 H 1S -0.00002 -0.05248 -0.26598 0.17351 -0.04257 27 2S 0.00000 0.03580 0.01032 -0.01095 0.09720 28 3PX -0.00004 -0.00293 -0.08398 0.05307 0.13363 29 3PY -0.25152 -0.00620 0.05080 -0.14831 0.01217 30 3PZ -0.14585 -0.01321 -0.20793 0.06424 -0.02087 31 5 C 1S 0.00000 0.01018 -0.02080 0.01179 0.01772 32 2S -0.00001 -0.01147 0.02340 -0.01327 0.04366 33 2PX 0.00000 -0.09395 -0.05677 0.04735 0.04473 34 2PY 0.00000 0.02434 -0.08452 -0.07603 0.06339 35 2PZ 0.00001 -0.06763 0.01639 -0.07498 -0.10938 36 3S 0.00005 -0.19205 0.39254 -0.22259 -0.97659 37 3PX -0.00001 0.26290 0.02342 -0.04745 0.21679 38 3PY -0.00004 0.01768 0.04226 0.25536 0.30800 39 3PZ -0.00003 0.02732 0.21877 0.02395 -0.53096 40 4XX 0.00001 0.34915 0.11692 -0.11698 0.14149 41 4YY -0.00001 -0.15791 0.08523 0.32132 0.06054 42 4ZZ 0.00000 -0.14361 -0.29939 -0.14922 -0.25772 43 4XY 0.00001 0.07999 -0.07635 -0.11296 -0.13117 44 4XZ 0.00001 -0.16884 -0.02334 -0.05187 0.22612 45 4YZ 0.00001 -0.09848 -0.03560 -0.20001 0.32092 46 6 C 1S 0.00000 0.01002 0.02161 0.01037 0.01772 47 2S 0.00000 -0.01129 -0.02432 -0.01167 0.04366 48 2PX 0.00000 -0.09437 0.05910 0.04349 0.04473 49 2PY -0.00001 0.02348 0.07936 -0.08177 0.06299 50 2PZ 0.00001 0.06759 0.02214 0.07339 0.10961 51 3S -0.00004 -0.18909 -0.40791 -0.19589 -0.97659 52 3PX 0.00002 0.26307 -0.02457 -0.04584 0.21689 53 3PY 0.00005 0.01806 -0.02582 0.25774 0.30601 54 3PZ -0.00002 -0.02890 0.21639 -0.03751 0.53206 55 4XX 0.00000 0.35006 -0.12188 -0.10898 0.14148 56 4YY 0.00001 -0.15799 -0.06464 0.32500 0.06258 57 4ZZ -0.00001 -0.14519 0.28757 -0.16751 -0.25976 58 4XY -0.00002 0.07884 0.06930 -0.11800 -0.13036 59 4XZ 0.00001 0.16923 -0.01826 0.05282 -0.22666 60 4YZ 0.00001 0.09863 -0.02299 0.20406 -0.31952 61 7 C 1S 0.00000 0.00557 -0.00083 -0.02536 0.01772 62 2S 0.00000 -0.00626 0.00093 0.02854 0.04365 63 2PX 0.00000 -0.10656 -0.00221 -0.05415 0.04462 64 2PY 0.00000 -0.05818 0.00249 0.07433 -0.12647 65 2PZ -0.00001 0.00035 -0.12264 0.00423 -0.00024 66 3S 0.00001 -0.10513 0.01558 0.47882 -0.97659 67 3PX 0.00001 0.26818 0.00083 -0.00542 0.21730 68 3PY 0.00000 0.05201 0.00612 0.19299 -0.61364 69 3PZ 0.00004 -0.00093 0.27638 -0.00886 -0.00115 70 4XX 0.00001 0.37515 0.00447 0.09230 0.14179 71 4YY -0.00001 -0.11221 -0.00563 -0.19481 -0.41889 72 4ZZ 0.00000 -0.23689 -0.00270 -0.01610 0.22141 73 4XY 0.00000 -0.18220 0.00106 0.04405 0.26138 74 4XZ -0.00001 0.00018 -0.14688 0.00498 0.00049 75 4YZ -0.00003 0.00175 -0.39765 0.01288 -0.00139 76 8 H 1S -0.00002 0.20050 0.12908 0.21628 -0.04242 77 2S -0.00003 -0.02113 0.02222 -0.02383 0.09722 78 3PX 0.23732 -0.15513 -0.07466 -0.02972 -0.03307 79 3PY -0.16784 -0.07323 -0.10937 -0.17507 -0.04725 80 3PZ -0.00033 -0.03488 -0.03048 -0.03757 0.12294 81 9 H 1S 0.00001 0.14350 -0.15806 -0.24099 -0.04255 82 2S 0.00001 -0.01892 0.03337 -0.00605 0.09721 83 3PX -0.23736 -0.13817 0.01085 0.10631 -0.03321 84 3PY -0.08361 0.03509 -0.07829 -0.13384 -0.08334 85 3PZ -0.14547 0.01280 -0.08865 -0.13508 0.10193 86 10 H 1S -0.00001 -0.25769 -0.14726 0.12461 -0.04234 87 2S 0.00000 -0.00337 0.03294 -0.02027 0.09724 88 3PX 0.00003 -0.17065 -0.07088 0.06578 -0.06722 89 3PY 0.25146 0.06606 -0.02082 -0.11242 -0.05912 90 3PZ 0.14581 -0.13777 -0.08453 0.00228 0.10210 91 11 H 1S 0.00001 0.20140 -0.11289 0.22436 -0.04241 92 2S 0.00002 -0.02096 -0.02392 -0.02229 0.09722 93 3PX -0.23734 -0.15567 0.07135 -0.03460 -0.03309 94 3PY 0.16784 -0.07412 0.09702 -0.18210 -0.04680 95 3PZ 0.00032 0.03484 -0.02729 0.03884 -0.12311 96 12 H 1S 0.00000 -0.25880 0.15333 0.11456 -0.04237 97 2S 0.00000 -0.00312 -0.03425 -0.01803 0.09723 98 3PX -0.00001 -0.17117 0.07384 0.06094 -0.06725 99 3PY -0.25202 0.06541 0.01407 -0.11359 -0.05872 100 3PZ 0.14488 0.13866 -0.08343 0.00291 -0.10231 101 13 H 1S -0.00001 0.14238 0.14270 -0.25102 -0.04253 102 2S -0.00001 -0.01867 -0.03383 -0.00380 0.09721 103 3PX 0.23735 -0.13811 -0.00476 0.10685 -0.03325 104 3PY 0.08416 0.03459 0.06975 -0.13928 -0.08296 105 3PZ -0.14520 -0.01204 -0.07928 0.14015 -0.10223 106 14 H 1S -0.00001 -0.29042 -0.00571 -0.13878 -0.04267 107 2S -0.00001 0.00396 0.00130 0.03861 0.09719 108 3PX -0.00001 -0.18643 -0.00274 -0.06102 -0.06735 109 3PY 0.00054 -0.16625 -0.00220 -0.05378 0.11794 110 3PZ -0.29069 0.00012 -0.11409 0.00372 0.00022 111 15 H 1S -0.00002 0.16983 -0.27192 -0.02905 -0.04232 112 2S -0.00001 -0.01389 0.01163 0.03434 0.09724 113 3PX 0.23736 -0.15407 0.07952 -0.02150 -0.03324 114 3PY 0.08362 -0.00084 -0.06208 -0.00309 0.13002 115 3PZ 0.14548 0.05935 -0.21007 -0.00162 -0.02062 116 16 H 1S 0.00002 0.16783 0.27064 -0.04715 -0.04232 117 2S 0.00001 -0.01380 -0.00942 0.03504 0.09724 118 3PX -0.23736 -0.15347 -0.08194 -0.01609 -0.03324 119 3PY -0.08415 -0.00109 0.06251 -0.00728 0.12995 120 3PZ 0.14518 -0.05778 -0.20970 0.01560 0.02110 121 17 N 1S 0.00000 0.00002 0.00000 -0.00001 -0.20264 122 2S 0.00002 0.00008 -0.00001 -0.00005 -0.43625 123 2PX 0.00000 -0.16854 0.00007 0.02096 -0.00001 124 2PY 0.00000 -0.02094 -0.00538 -0.16852 0.00000 125 2PZ -0.00001 0.00060 -0.16978 0.00535 0.00000 126 3S 0.00000 -0.00039 0.00002 0.00019 4.27768 127 3PX 0.00000 0.50811 -0.00020 -0.06315 0.00000 128 3PY 0.00000 0.06308 0.01623 0.50817 0.00001 129 3PZ 0.00005 -0.00180 0.51193 -0.01613 0.00000 130 4XX 0.00000 -0.01244 0.00000 0.00153 -0.23390 131 4YY 0.00000 0.00515 -0.00033 -0.00956 -0.23389 132 4ZZ 0.00000 0.00734 0.00033 0.00801 -0.23390 133 4XY 0.00000 0.00090 0.00023 0.00718 0.00000 134 4XZ 0.00000 -0.00002 0.00723 -0.00023 0.00000 135 4YZ 0.00000 -0.00004 0.01024 -0.00038 0.00000 91 92 93 94 95 V V V V V Eigenvalues -- 1.91320 1.91321 1.91321 1.92364 1.92365 1 1 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 2 2S 0.00000 0.00000 0.00002 0.00000 -0.00002 3 2PX 0.00000 0.00002 -0.00008 -0.00001 -0.00003 4 2PY 0.00003 0.03136 -0.13682 -0.01685 -0.10189 5 2PZ -0.13969 0.01391 0.00316 -0.10183 0.01684 6 3S 0.00003 0.00006 -0.00047 -0.00003 -0.00002 7 3PX 0.00006 0.00003 -0.00025 0.00000 -0.00001 8 3PY -0.00014 -0.16087 0.70178 0.04876 0.29482 9 3PZ 0.71637 -0.07138 -0.01622 0.29447 -0.04870 10 4XX 0.00000 0.00006 -0.00029 -0.00003 -0.00003 11 4YY 0.00166 -0.06990 0.30416 0.03689 0.21552 12 4ZZ -0.00166 0.06985 -0.30390 -0.03686 -0.21549 13 4XY 0.00000 0.02988 -0.13033 -0.01617 -0.09770 14 4XZ -0.13311 0.01324 0.00299 -0.09769 0.01614 15 4YZ -0.35839 0.03523 0.01007 -0.24865 0.04256 16 2 H 1S -0.00069 0.09264 -0.40377 -0.03672 -0.21947 17 2S -0.00009 0.01130 -0.04924 -0.00096 -0.00577 18 3PX -0.00005 0.00491 -0.02143 -0.02406 -0.14383 19 3PY -0.00003 0.04434 -0.19143 -0.03616 -0.21800 20 3PZ -0.15791 -0.21255 -0.04887 -0.16498 0.02719 21 3 H 1S 0.35727 -0.08170 0.19312 0.20825 0.07796 22 2S 0.04363 -0.01000 0.02363 0.00545 0.00205 23 3PX 0.01905 -0.00436 0.01032 0.13655 0.05107 24 3PY -0.04703 -0.15969 -0.19065 -0.05238 -0.17442 25 3PZ -0.16849 0.13649 0.00394 -0.20857 0.01096 26 4 H 1S -0.35659 -0.01091 0.21057 -0.17153 0.14150 27 2S -0.04355 -0.00133 0.02577 -0.00449 0.00371 28 3PX -0.01904 -0.00058 0.01126 -0.11251 0.09273 29 3PY 0.04716 0.22640 -0.10234 -0.00650 -0.18218 30 3PZ -0.16822 0.12527 0.05612 -0.20080 0.05684 31 5 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 32 2S -0.00002 0.00000 0.00004 0.00006 -0.00001 33 2PX 0.11396 0.00348 -0.06731 -0.07508 0.06187 34 2PY 0.01163 0.10060 0.07109 0.07006 0.05792 35 2PZ 0.05331 0.05978 0.01362 0.00997 0.05885 36 3S 0.00007 0.00013 -0.00061 -0.00007 -0.00005 37 3PX -0.58444 -0.01790 0.34538 0.21712 -0.17882 38 3PY -0.05968 -0.51593 -0.36424 -0.20267 -0.16755 39 3PZ -0.27334 -0.30640 -0.07055 -0.02881 -0.17027 40 4XX -0.30141 -0.00915 0.17822 0.19143 -0.15766 41 4YY 0.16072 -0.14787 -0.21367 -0.21666 0.00578 42 4ZZ 0.14070 0.15701 0.03542 0.02521 0.15189 43 4XY 0.07097 0.21285 0.12177 0.11174 0.13751 44 4XZ 0.03203 0.12317 0.07618 0.06687 0.07810 45 4YZ 0.15016 0.10545 -0.01015 -0.01702 0.12814 46 6 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 47 2S 0.00002 -0.00002 0.00002 -0.00005 0.00001 48 2PX -0.11417 0.02614 -0.06172 0.09113 0.03406 49 2PY -0.01168 -0.12175 0.02011 -0.04736 0.07779 50 2PZ 0.05327 0.05931 0.01370 -0.00990 -0.05861 51 3S -0.00003 0.00017 -0.00053 0.00000 -0.00007 52 3PX 0.58552 -0.13405 0.31673 -0.26348 -0.09841 53 3PY 0.05988 0.62429 -0.10287 0.13701 -0.22503 54 3PZ -0.27320 -0.30437 -0.06961 0.02874 0.16955 55 4XX 0.30199 -0.06920 0.16340 -0.23231 -0.08680 56 4YY -0.16228 0.22550 -0.12768 0.20713 -0.06430 57 4ZZ -0.13972 -0.15629 -0.03575 0.02520 0.15109 58 4XY -0.07080 -0.24524 0.01712 -0.06107 0.16673 59 4XZ 0.03155 0.14314 -0.01494 0.03761 -0.09496 60 4YZ 0.15021 0.09227 0.05422 -0.05701 -0.11658 61 7 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 62 2S -0.00001 -0.00001 0.00002 0.00001 0.00003 63 2PX 0.00022 -0.02963 0.12911 -0.01603 -0.09589 64 2PY 0.00002 -0.01020 0.04562 -0.00586 -0.03384 65 2PZ 0.03310 -0.13301 -0.03049 0.10176 -0.01708 66 3S 0.00006 0.00012 -0.00045 -0.00003 -0.00005 67 3PX -0.00114 0.15187 -0.66181 0.04636 0.27719 68 3PY -0.00006 0.05247 -0.23450 0.01692 0.09785 69 3PZ -0.16974 0.68214 0.15637 -0.29439 0.04942 70 4XX -0.00058 0.07830 -0.34136 0.04091 0.24446 71 4YY -0.00011 -0.00773 0.03714 -0.00546 -0.02912 72 4ZZ 0.00069 -0.07056 0.30418 -0.03545 -0.21536 73 4XY -0.00015 0.00253 -0.00866 0.00002 0.00233 74 4XZ 0.06958 -0.27955 -0.06425 0.20206 -0.03382 75 4YZ 0.05804 -0.23306 -0.05417 0.17496 -0.02885 76 8 H 1S -0.27239 -0.30441 -0.06926 -0.03663 -0.21922 77 2S -0.03326 -0.03718 -0.00841 -0.00094 -0.00575 78 3PX 0.05045 0.13520 -0.19378 -0.10947 0.17305 79 3PY 0.10376 0.06022 0.17234 0.13084 0.19712 80 3PZ 0.06292 0.07021 0.01639 0.00164 0.00872 81 9 H 1S -0.08423 0.29353 0.27994 0.20815 0.07792 82 2S -0.01029 0.03582 0.03423 0.00547 0.00206 83 3PX 0.19995 -0.12756 0.04579 -0.19080 0.07445 84 3PY 0.03213 0.08862 0.14344 0.09084 0.08536 85 3PZ 0.09480 0.01849 0.12027 0.14212 0.14254 86 10 H 1S 0.35662 0.01087 -0.21074 -0.17153 0.14129 87 2S 0.04356 0.00132 -0.02568 -0.00449 0.00369 88 3PX 0.15319 0.00470 -0.09058 -0.12319 0.10152 89 3PY -0.09467 0.20746 -0.06436 0.17367 0.04418 90 3PZ 0.03105 0.12291 -0.08808 -0.08757 0.18080 91 11 H 1S 0.27238 0.30436 0.06947 -0.03671 -0.21921 92 2S 0.03326 0.03715 0.00853 -0.00097 -0.00574 93 3PX -0.05117 -0.03724 -0.23317 0.15982 0.12800 94 3PY -0.10347 -0.12965 0.12913 -0.05956 0.22900 95 3PZ 0.06254 0.06990 0.01616 -0.00153 -0.00794 96 12 H 1S -0.35731 0.08181 -0.19324 0.20818 0.07778 97 2S -0.04364 0.00997 -0.02355 0.00544 0.00204 98 3PX -0.15348 0.03516 -0.08305 0.14951 0.05589 99 3PY 0.09420 -0.15886 -0.14915 -0.14931 0.09883 100 3PZ 0.03180 0.07164 0.13219 -0.14223 -0.14210 101 13 H 1S 0.08493 -0.38615 0.12372 -0.17147 0.14143 102 2S 0.01037 -0.04715 0.01515 -0.00450 0.00372 103 3PX -0.19969 0.09471 0.09744 0.20466 0.00828 104 3PY -0.03207 -0.14257 0.09095 -0.05844 0.11096 105 3PZ 0.09433 0.06859 -0.10016 0.08776 -0.18062 106 14 H 1S 0.00069 -0.09267 0.40389 -0.03664 -0.21902 107 2S 0.00008 -0.01133 0.04939 -0.00095 -0.00571 108 3PX 0.00029 -0.03981 0.17351 -0.02632 -0.15738 109 3PY 0.00050 -0.01902 0.08443 -0.03512 -0.20806 110 3PZ -0.19462 -0.18146 -0.04115 0.16483 -0.02796 111 15 H 1S 0.08424 -0.29351 -0.28011 0.20819 0.07774 112 2S 0.01027 -0.03585 -0.03414 0.00548 0.00205 113 3PX 0.17770 0.04112 0.15844 -0.09517 -0.18128 114 3PY 0.06728 -0.00184 0.04027 0.11081 -0.00989 115 3PZ 0.15600 -0.13882 -0.05946 0.20865 -0.01134 116 16 H 1S -0.08493 0.38620 -0.12387 -0.17156 0.14126 117 2S -0.01037 0.04714 -0.01507 -0.00451 0.00371 118 3PX -0.17720 -0.10622 0.12524 0.03100 -0.20238 119 3PY -0.06773 -0.01539 0.03728 -0.10874 0.02692 120 3PZ 0.15585 -0.15079 -0.00738 0.20058 -0.05707 121 17 N 1S 0.00001 0.00002 -0.00011 -0.00001 -0.00001 122 2S 0.00002 0.00006 -0.00023 -0.00001 -0.00001 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 124 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00002 125 2PZ 0.00002 -0.00002 0.00000 -0.00002 0.00000 126 3S -0.00013 -0.00051 0.00225 0.00014 0.00022 127 3PX 0.00000 -0.00005 0.00003 -0.00001 -0.00002 128 3PY 0.00003 -0.00002 0.00007 0.00001 0.00004 129 3PZ 0.00004 -0.00002 -0.00003 0.00008 -0.00002 130 4XX 0.00001 0.00003 -0.00013 -0.00001 -0.00002 131 4YY 0.00001 0.00002 -0.00010 -0.00739 -0.04317 132 4ZZ 0.00001 0.00003 -0.00013 0.00738 0.04315 133 4XY 0.00000 -0.00001 0.00005 -0.01166 -0.07055 134 4XZ 0.00001 -0.00002 0.00000 -0.07052 0.01166 135 4YZ 0.00001 0.00000 0.00000 0.04986 -0.00852 96 97 98 99 100 V V V V V Eigenvalues -- 2.10497 2.10498 2.10499 2.21820 2.21821 1 1 C 1S 0.00476 0.00093 -0.03698 0.00000 0.00000 2 2S -0.03414 -0.00666 0.26485 0.00000 -0.00002 3 2PX -0.03665 -0.00715 0.28434 0.00000 0.00000 4 2PY -0.07843 -0.00020 -0.01012 -0.00149 -0.03774 5 2PZ 0.00045 -0.07905 -0.00194 -0.00572 -0.01996 6 3S -0.10272 -0.02005 0.79745 0.00005 0.00006 7 3PX -0.10453 -0.02042 0.81111 0.00004 0.00008 8 3PY -0.33904 -0.00088 -0.04381 0.02204 0.55876 9 3PZ 0.00196 -0.34178 -0.00839 0.08470 0.29548 10 4XX -0.04230 -0.00828 0.32786 0.00001 0.00009 11 4YY -0.01213 0.00434 -0.18885 -0.00108 -0.02674 12 4ZZ 0.05966 0.00495 -0.17957 0.00106 0.02665 13 4XY -0.32752 -0.00085 -0.04227 0.01334 0.33805 14 4XZ 0.00190 -0.33011 -0.00809 0.05125 0.17876 15 4YZ -0.00045 0.04186 0.00099 0.00465 0.01603 16 2 H 1S -0.00229 -0.00051 0.02016 0.00160 0.04039 17 2S 0.16138 -0.00034 0.06499 -0.01562 -0.39362 18 3PX 0.33097 0.00733 -0.19892 -0.01503 -0.37856 19 3PY 0.02355 0.00010 -0.00887 -0.00281 -0.07153 20 3PZ -0.00118 0.15894 0.00384 -0.02090 -0.09431 21 3 H 1S -0.00275 -0.00079 0.02008 -0.00611 -0.03860 22 2S -0.08798 -0.14722 0.02915 0.05942 0.37624 23 3PX -0.11755 -0.25687 -0.26337 0.05714 0.36184 24 3PY 0.12360 -0.05886 0.02043 0.00620 -0.12767 25 3PZ -0.06023 0.05580 0.00401 -0.01606 -0.00575 26 4 H 1S -0.00275 -0.00022 0.02009 0.00450 -0.00179 27 2S -0.09019 0.14429 0.03620 -0.04379 0.01736 28 3PX -0.12153 0.26748 -0.25069 -0.04213 0.01668 29 3PY 0.12248 0.05947 0.02330 -0.01815 -0.17485 30 3PZ 0.05984 0.05703 -0.00118 -0.01975 -0.09772 31 5 C 1S 0.01608 -0.03068 0.01384 0.00000 0.00000 32 2S -0.11516 0.21969 -0.09913 0.00002 -0.00001 33 2PX 0.06267 -0.09833 -0.03317 0.00396 -0.00157 34 2PY -0.00385 -0.14251 0.05411 0.03513 0.00931 35 2PZ -0.12821 0.16637 -0.11265 0.02200 0.00476 36 3S -0.34677 0.66150 -0.29840 -0.00001 0.00001 37 3PX 0.21033 -0.30945 -0.19552 -0.05874 0.02323 38 3PY -0.10253 -0.45203 0.15984 -0.52017 -0.13780 39 3PZ -0.40593 0.43635 -0.35935 -0.32560 -0.07041 40 4XX 0.01291 -0.06660 0.18347 0.02314 -0.00915 41 4YY 0.22697 0.04971 0.03589 0.26411 0.07127 42 4ZZ -0.22225 -0.01676 -0.20418 -0.28725 -0.06211 43 4XY 0.03107 0.17826 0.10568 0.09366 0.01442 44 4XZ 0.20125 -0.15734 -0.14565 0.02166 0.02127 45 4YZ -0.05891 -0.23447 0.16869 -0.17075 -0.04861 46 6 C 1S 0.01562 0.03021 0.01531 0.00000 0.00000 47 2S -0.11185 -0.21637 -0.10966 -0.00001 0.00003 48 2PX 0.06118 0.10077 -0.02834 -0.00538 -0.03406 49 2PY -0.00646 0.13905 0.06047 -0.03421 0.01586 50 2PZ 0.12568 0.16316 0.12084 0.02187 0.00477 51 3S -0.33683 -0.65148 -0.33015 -0.00002 -0.00007 52 3PX 0.20559 0.32173 -0.18023 0.07962 0.50403 53 3PY -0.11079 0.44060 0.18005 0.50659 -0.23480 54 3PZ 0.39898 0.42618 0.38086 -0.32368 -0.07058 55 4XX 0.01192 0.05782 0.18650 -0.03137 -0.19868 56 4YY 0.22730 -0.04650 0.03470 -0.25478 0.13635 57 4ZZ -0.22210 0.02182 -0.20441 0.28615 0.06233 58 4XY 0.03455 -0.18207 0.09642 -0.09710 -0.09889 59 4XZ -0.19870 -0.16790 0.13812 0.01168 -0.22265 60 4YZ 0.06432 -0.22541 -0.17878 -0.16625 0.12363 61 7 C 1S -0.03647 -0.00047 0.00783 0.00000 0.00000 62 2S 0.26115 0.00333 -0.05606 0.00000 -0.00003 63 2PX -0.10911 0.00045 -0.05284 0.00141 0.03564 64 2PY 0.25880 0.00410 -0.08252 0.00057 0.01257 65 2PZ 0.00109 -0.07908 -0.00207 -0.03815 0.01043 66 3S 0.78627 0.01003 -0.16886 -0.00002 0.00004 67 3PX -0.33421 0.00368 -0.25780 -0.02091 -0.52732 68 3PY 0.73009 0.01277 -0.27323 -0.00846 -0.18609 69 3PZ 0.00396 -0.34168 -0.00875 0.56453 -0.15445 70 4XX -0.09455 -0.00485 0.17116 0.00825 0.20778 71 4YY 0.22859 0.00842 -0.23694 -0.00827 -0.18087 72 4ZZ -0.17403 -0.00408 0.07437 0.00002 -0.02690 73 4XY -0.23994 0.00333 -0.22463 -0.00990 -0.25362 74 4XZ -0.00158 0.14941 0.00319 -0.08459 0.02260 75 4YZ 0.00313 -0.29736 -0.00786 0.33235 -0.09107 76 8 H 1S -0.00892 0.01651 -0.00771 0.04061 0.00878 77 2S -0.11932 -0.05965 -0.11167 -0.39569 -0.08551 78 3PX -0.05825 0.13066 0.12692 0.09402 0.01397 79 3PY 0.10415 0.19162 -0.02299 0.27524 0.06397 80 3PZ -0.05823 -0.28824 -0.06280 -0.26858 -0.05803 81 9 H 1S -0.00848 0.01678 -0.00763 -0.03612 -0.01056 82 2S 0.13003 0.08722 -0.07583 0.35191 0.10285 83 3PX -0.11225 0.09885 0.11917 -0.04822 -0.03210 84 3PY -0.14679 0.06920 0.04500 -0.07324 -0.02774 85 3PZ 0.32415 -0.04832 0.05245 0.35277 0.09208 86 10 H 1S -0.00883 0.01676 -0.00725 -0.00449 0.00178 87 2S -0.06737 0.08054 0.13872 0.04379 -0.01735 88 3PX -0.00659 0.03539 -0.09911 -0.00649 0.00258 89 3PY 0.11020 0.12529 -0.16116 0.14622 0.05604 90 3PZ 0.08099 -0.05643 0.31687 0.13376 0.01309 91 11 H 1S -0.00867 -0.01625 -0.00849 -0.04060 -0.00876 92 2S -0.12025 0.06317 -0.10870 0.39568 0.08550 93 3PX -0.05622 -0.13753 0.12045 -0.10042 -0.17448 94 3PY 0.10679 -0.18762 -0.03236 -0.26973 0.04978 95 3PZ 0.06301 -0.29071 0.04870 -0.26958 -0.05804 96 12 H 1S -0.00858 -0.01652 -0.00805 0.00609 0.03860 97 2S -0.06609 -0.08816 0.13464 -0.05941 -0.37621 98 3PX -0.00610 -0.03066 -0.10074 0.00883 0.05597 99 3PY 0.11233 -0.11552 -0.16579 -0.13535 0.23032 100 3PZ -0.07982 -0.04271 -0.31986 0.14411 0.28745 101 13 H 1S -0.00823 -0.01652 -0.00844 0.03452 -0.02983 102 2S 0.13130 -0.08148 -0.07991 -0.33629 0.29074 103 3PX -0.11074 -0.10618 0.11421 0.03831 -0.21887 104 3PY -0.14450 -0.07332 0.04175 0.06596 -0.12290 105 3PZ -0.32393 -0.05089 -0.05471 0.34215 -0.18217 106 14 H 1S 0.01988 0.00025 -0.00396 -0.00160 -0.04037 107 2S 0.07822 -0.00316 0.15536 0.01563 0.39356 108 3PX 0.05036 0.00263 -0.09258 -0.00233 -0.05849 109 3PY -0.16324 -0.00963 0.33458 0.01545 0.38072 110 3PZ -0.00151 0.15893 0.00447 -0.17672 0.05220 111 15 H 1S 0.01981 0.00049 -0.00440 0.03611 0.01054 112 2S 0.02404 0.14817 -0.08796 -0.35188 -0.10286 113 3PX 0.11911 -0.03418 0.14563 0.07245 0.18555 114 3PY -0.24230 0.26628 -0.04553 -0.33315 -0.03946 115 3PZ 0.00154 0.05545 0.06131 -0.09939 0.07171 116 16 H 1S 0.01981 0.00002 -0.00440 -0.03450 0.02983 117 2S 0.02625 -0.14336 -0.09500 0.33625 -0.29073 118 3PX 0.11863 0.02890 0.14715 -0.05612 0.22591 119 3PY -0.23825 -0.26762 -0.05822 0.32336 -0.21667 120 3PZ -0.00330 0.05732 -0.05879 -0.10181 -0.02050 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S -0.00001 0.00000 0.00001 0.00000 -0.00002 123 2PX -0.00476 -0.00093 0.03693 0.00000 0.00001 124 2PY 0.03697 0.00009 0.00477 0.00000 0.00002 125 2PZ -0.00021 0.03725 0.00091 -0.00002 0.00001 126 3S 0.00007 0.00000 -0.00008 0.00000 -0.00001 127 3PX -0.18974 -0.03698 1.47358 0.00005 0.00003 128 3PY 1.47397 0.00380 0.18990 -0.00001 -0.00004 129 3PZ -0.00849 1.48572 0.03619 0.00007 0.00000 130 4XX 0.05823 0.01138 -0.45169 -0.00001 0.00000 131 4YY -0.34860 -0.00830 0.18462 0.00001 0.00002 132 4ZZ 0.29036 -0.00308 0.26709 0.00000 -0.00001 133 4XY 0.26082 0.00069 0.03368 0.00000 0.00002 134 4XZ -0.00149 0.26295 0.00646 0.00002 0.00000 135 4YZ -0.00420 0.37183 0.00881 -0.00001 0.00000 101 102 103 104 105 V V V V V Eigenvalues -- 2.21821 2.40721 2.40721 2.44140 2.44141 1 1 C 1S 0.00000 0.00001 0.00001 0.00695 0.00111 2 2S -0.00001 0.00005 0.00011 0.06947 0.01110 3 2PX 0.00000 0.00001 -0.00001 -0.01175 -0.00188 4 2PY -0.02030 0.05400 0.11407 -0.03377 0.00155 5 2PZ 0.03751 0.11408 -0.05400 0.00147 0.03395 6 3S 0.00004 -0.00016 -0.00033 -0.21251 -0.03397 7 3PX 0.00001 -0.00007 -0.00019 -0.12644 -0.02025 8 3PY 0.30057 0.11777 0.24872 0.60270 -0.02766 9 3PZ -0.55552 0.24870 -0.11775 -0.02631 -0.60624 10 4XX 0.00001 0.00001 -0.00001 -0.02241 -0.00361 11 4YY -0.01419 -0.07563 -0.15749 -0.13816 0.00695 12 4ZZ 0.01419 0.07561 0.15746 0.13651 -0.00719 13 4XY 0.18184 0.05993 0.12654 0.15998 -0.00735 14 4XZ -0.33609 0.12661 -0.05993 -0.00698 -0.16097 15 4YZ -0.03060 0.18178 -0.08731 -0.00783 -0.15945 16 2 H 1S 0.02163 0.01978 0.04158 -0.02095 0.00403 17 2S -0.21080 -0.11836 -0.24879 -0.32967 0.01697 18 3PX -0.20272 -0.06786 -0.14259 -0.13243 0.01423 19 3PY -0.03873 0.03860 0.07971 -0.01547 0.00119 20 3PZ 0.17738 -0.30009 0.14294 0.01400 0.30941 21 3 H 1S 0.02395 -0.04586 -0.00364 0.03100 -0.02950 22 2S -0.23350 0.27464 0.02191 0.16040 -0.29937 23 3PX -0.22456 0.15756 0.01260 0.11649 -0.14650 24 3PY -0.12640 0.06686 -0.28378 -0.24425 -0.11435 25 3PZ 0.12177 0.06334 0.17124 0.12376 0.08593 26 4 H 1S -0.04559 0.02612 -0.03787 0.03379 0.03247 27 2S 0.44429 -0.15627 0.22690 0.18687 0.28521 28 3PX 0.42729 -0.08965 0.13018 0.12993 0.15051 29 3PY -0.03607 -0.26201 -0.12659 -0.23247 0.13575 30 3PZ 0.07269 -0.09386 -0.15767 -0.11626 0.09965 31 5 C 1S 0.00000 0.00000 0.00000 0.02957 0.04971 32 2S 0.00004 -0.00006 0.00004 0.29546 0.49677 33 2PX -0.04022 0.06750 -0.09801 0.02572 0.03755 34 2PY 0.01030 -0.10191 -0.04456 -0.00255 0.05394 35 2PZ -0.01045 -0.03150 -0.06589 -0.05229 -0.05644 36 3S -0.00001 0.00013 -0.00010 -0.90413 -1.51995 37 3PX 0.59518 0.14706 -0.21373 0.01782 0.13149 38 3PY -0.15269 -0.22202 -0.09702 0.72277 0.17410 39 3PZ 0.15470 -0.06855 -0.14366 -0.23323 -0.95427 40 4XX -0.23456 -0.13132 0.19066 0.04588 0.03964 41 4YY 0.09806 0.20557 -0.03449 -0.18750 0.00688 42 4ZZ 0.13650 -0.07423 -0.15619 0.03930 -0.21853 43 4XY -0.13648 -0.11512 -0.05159 0.06406 -0.06232 44 4XZ 0.25166 -0.03691 -0.07334 0.05134 0.00306 45 4YZ -0.10337 -0.04798 -0.10474 0.11709 0.00412 46 6 C 1S 0.00000 0.00001 0.00000 0.02491 -0.05328 47 2S -0.00002 0.00007 -0.00004 0.24889 -0.53237 48 2PX 0.02114 -0.11862 -0.00946 0.02226 -0.03901 49 2PY 0.00323 0.02961 -0.10742 -0.00764 -0.05424 50 2PZ -0.01046 0.03137 0.06561 0.04685 -0.06313 51 3S -0.00006 -0.00019 0.00012 -0.76158 1.62892 52 3PX -0.31278 -0.25859 -0.02075 0.00451 -0.16315 53 3PY -0.04759 0.06459 -0.23403 0.70319 -0.24247 54 3PZ 0.15499 0.06848 0.14292 0.14835 -0.98001 55 4XX 0.12330 0.23078 0.01844 0.04250 -0.03434 56 4YY 0.01364 -0.15679 0.13705 -0.18675 0.00645 57 4ZZ -0.13694 -0.07401 -0.15547 0.05806 0.21224 58 4XY 0.09033 0.03251 -0.12214 0.06969 0.05807 59 4XZ 0.12151 0.03368 0.07443 -0.05040 0.01192 60 4YZ -0.01067 0.05062 0.10459 -0.11714 0.01712 61 7 C 1S 0.00000 -0.00001 -0.00001 -0.06144 0.00245 62 2S -0.00002 -0.00007 -0.00011 -0.61383 0.02451 63 2PX 0.01908 0.05112 0.10748 -0.04193 0.00242 64 2PY 0.00677 0.01829 0.03790 0.09538 -0.00361 65 2PZ -0.01661 -0.11396 0.05429 0.00172 0.03391 66 3S 0.00006 0.00021 0.00032 1.87833 -0.07500 67 3PX -0.28240 0.11133 0.23408 -0.24254 -0.00369 68 3PY -0.10025 0.03994 0.08271 1.09979 -0.04750 69 3PZ 0.24575 -0.24828 0.11827 -0.02537 -0.60638 70 4XX 0.11128 -0.09942 -0.20900 -0.01956 0.00569 71 4YY -0.09749 0.02501 0.05107 0.19375 -0.00876 72 4ZZ -0.01379 0.07444 0.15797 0.03838 -0.00542 73 4XY -0.13573 0.01981 0.04105 -0.05246 0.00051 74 4XZ -0.03709 -0.12952 0.06171 -0.00448 -0.09682 75 4YZ 0.14462 -0.18001 0.08534 -0.00893 -0.20495 76 8 H 1S -0.01937 0.01976 0.04157 0.08306 0.08242 77 2S 0.18896 -0.11828 -0.24879 0.22242 -0.16635 78 3PX -0.22611 -0.24034 0.12647 0.06486 -0.06944 79 3PY -0.00328 0.18007 -0.06821 -0.26461 -0.09141 80 3PZ 0.12850 -0.07700 -0.16281 0.19411 0.12196 81 9 H 1S -0.02620 -0.04589 -0.00366 0.03114 0.11595 82 2S 0.25531 0.27454 0.02185 -0.26778 0.15005 83 3PX -0.23834 -0.03246 0.26972 -0.04999 0.00468 84 3PY -0.12477 -0.15558 0.08353 -0.01879 -0.07223 85 3PZ 0.13129 0.08955 0.17402 -0.01558 0.36041 86 10 H 1S 0.04557 0.02611 -0.03789 0.07227 0.11515 87 2S -0.44424 -0.15627 0.22695 0.12040 0.14238 88 3PX 0.06605 0.07726 -0.11211 -0.04454 -0.06809 89 3PY 0.23027 0.27074 0.11372 -0.32838 -0.01471 90 3PZ -0.36334 0.07864 0.17975 0.04892 0.35926 91 11 H 1S 0.01939 0.01978 0.04156 0.07513 -0.09278 92 2S -0.18897 -0.11837 -0.24875 0.23612 0.13637 93 3PX 0.14016 0.24978 -0.10664 0.07140 0.07591 94 3PY 0.06360 -0.16683 0.09606 -0.25461 0.11400 95 3PZ 0.12861 0.07707 0.16285 -0.18292 0.14699 96 12 H 1S -0.02394 -0.04587 -0.00366 0.06154 -0.12202 97 2S 0.23346 0.27467 0.02196 0.10763 -0.13952 98 3PX -0.03473 -0.13574 -0.01082 -0.03821 0.07156 99 3PY -0.07552 -0.08229 0.28245 -0.32562 0.04355 100 3PZ -0.21714 -0.09012 -0.17336 -0.01756 0.36074 101 13 H 1S 0.00457 0.02612 -0.03791 0.02041 -0.12120 102 2S -0.04451 -0.15629 0.22677 -0.28054 -0.13197 103 3PX 0.10394 0.22972 0.14498 -0.04962 0.01307 104 3PY 0.04379 0.16326 -0.06732 -0.01207 0.07898 105 3PZ -0.01521 -0.07792 -0.17954 0.04810 0.35951 106 14 H 1S -0.02163 0.01976 0.04156 -0.13727 0.00632 107 2S 0.21078 -0.11832 -0.24874 -0.12868 0.01302 108 3PX -0.03133 0.05850 0.12295 0.07886 -0.00402 109 3PY 0.20410 -0.05192 -0.10767 -0.36955 0.01811 110 3PZ -0.08265 0.30001 -0.14295 0.01331 0.30959 111 15 H 1S 0.02620 -0.04591 -0.00368 -0.12368 0.03555 112 2S -0.25529 0.27456 0.02189 -0.00038 0.28897 113 3PX 0.14310 0.01073 -0.27134 0.07839 0.07140 114 3PY -0.20980 0.17091 -0.08230 -0.30043 0.19383 115 3PZ -0.01660 -0.06291 -0.17188 -0.06297 0.09873 116 16 H 1S -0.00458 0.02610 -0.03794 -0.12648 -0.02640 117 2S 0.04449 -0.15626 0.22681 -0.02682 -0.29577 118 3PX 0.07726 -0.21727 -0.16288 0.07220 -0.06561 119 3PY 0.07282 -0.17205 0.08008 -0.31712 -0.16960 120 3PZ -0.06528 0.09303 0.15757 0.07022 0.08689 121 17 N 1S 0.00000 0.00000 0.00000 0.00001 0.00000 122 2S -0.00001 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 -0.00001 -0.00001 -0.00942 -0.00151 124 2PY 0.00001 0.00001 0.00001 0.08506 -0.00390 125 2PZ -0.00003 0.00001 -0.00001 -0.00371 -0.08555 126 3S -0.00001 0.00001 0.00001 -0.00010 0.00000 127 3PX 0.00002 -0.00005 -0.00010 -0.07903 -0.01268 128 3PY 0.00002 0.00006 0.00007 0.71335 -0.03274 129 3PZ 0.00013 0.00005 -0.00004 -0.03115 -0.71742 130 4XX 0.00000 0.00011 0.00014 0.06706 0.01068 131 4YY 0.00001 0.11834 0.24643 -0.46099 0.01666 132 4ZZ 0.00000 -0.11845 -0.24657 0.39397 -0.02734 133 4XY 0.00001 0.19116 0.40382 0.34895 -0.01605 134 4XZ 0.00000 0.40376 -0.19117 -0.01523 -0.35106 135 4YZ 0.00001 -0.28471 0.13670 -0.02433 -0.49639 106 107 108 109 110 V V V V V Eigenvalues -- 2.44142 2.47239 2.47842 2.47842 2.47843 1 1 C 1S -0.06276 -0.01227 -0.00548 0.00461 -0.04264 2 2S -0.62710 0.01384 0.01919 -0.01618 0.14942 3 2PX 0.10611 -0.02579 0.01707 -0.01432 0.13303 4 2PY -0.00369 -0.00005 0.01247 -0.05668 -0.00772 5 2PZ 0.00076 0.00000 0.05672 0.01327 -0.00586 6 3S 1.91872 0.13323 0.11580 -0.09723 0.90183 7 3PX 1.14178 -0.29513 -0.00576 0.00513 -0.04413 8 3PY 0.06628 0.00001 -0.00175 0.00787 0.00105 9 3PZ -0.01371 0.00002 -0.00796 -0.00187 0.00082 10 4XX 0.20279 0.26715 0.07653 -0.06447 0.59545 11 4YY -0.00794 -0.15579 -0.00138 -0.14062 -0.34232 12 4ZZ 0.02228 -0.15545 -0.08047 0.20960 -0.29441 13 4XY 0.01762 -0.00017 0.02580 -0.11745 -0.01609 14 4XZ -0.00364 -0.00003 0.11745 0.02749 -0.01217 15 4YZ -0.00369 0.00002 -0.20239 -0.04853 0.02075 16 2 H 1S -0.13583 0.02092 -0.00816 0.03710 0.00576 17 2S -0.09002 -0.08857 -0.01427 -0.02455 -0.19486 18 3PX -0.36173 0.28562 0.03339 0.00424 0.33374 19 3PY -0.04727 0.12518 0.03693 -0.06459 0.21475 20 3PZ 0.00696 0.00020 0.21245 0.04998 -0.02148 21 3 H 1S -0.13067 0.02085 0.03646 -0.01110 -0.00518 22 2S -0.04122 -0.08852 -0.06828 0.03372 -0.18167 23 3PX -0.33694 0.28552 0.08124 -0.04752 0.32195 24 3PY -0.00634 -0.06260 -0.05104 -0.17512 -0.12523 25 3PZ 0.05485 -0.10854 0.04248 0.11437 -0.18950 26 4 H 1S -0.12926 0.02086 -0.02802 -0.02631 0.00146 27 2S -0.02794 -0.08853 0.00977 0.05213 -0.18971 28 3PX -0.33020 0.28554 0.01209 -0.06384 0.32909 29 3PY -0.00046 -0.06302 0.09754 -0.13968 -0.14121 30 3PZ -0.05061 0.10827 0.12478 -0.07551 0.17176 31 5 C 1S 0.02534 -0.01238 0.03161 0.02625 0.01335 32 2S 0.25321 0.01414 -0.11085 -0.09205 -0.04687 33 2PX -0.01495 0.00860 0.03979 0.04537 -0.03776 34 2PY 0.02299 0.01198 0.07942 -0.00112 0.02064 35 2PZ -0.04531 -0.02076 -0.05877 -0.08255 -0.05473 36 3S -0.77471 0.13556 -0.66882 -0.55522 -0.28269 37 3PX 0.67574 0.09831 -0.01169 -0.01154 0.00293 38 3PY 0.16906 0.13958 -0.01979 -0.00734 -0.00636 39 3PZ -0.19113 -0.24072 0.02317 0.02438 0.01358 40 4XX -0.20385 -0.10896 0.17248 0.16466 -0.02120 41 4YY 0.07765 -0.06155 0.04781 0.05718 0.14778 42 4ZZ 0.03852 0.12636 -0.18975 -0.19640 -0.11374 43 4XY -0.04179 0.07737 -0.27099 0.02008 0.05694 44 4XZ 0.08813 -0.13302 0.14989 0.30823 -0.02041 45 4YZ 0.07377 -0.18960 0.29983 0.19067 0.24907 46 6 C 1S 0.02300 -0.01237 -0.03673 0.01013 0.02039 47 2S 0.22982 0.01413 0.12876 -0.03553 -0.07154 48 2PX -0.01668 0.00861 -0.06222 0.02132 -0.02725 49 2PY 0.02037 0.01192 -0.06478 -0.03540 0.03526 50 2PZ 0.04268 0.02082 -0.07766 0.05028 0.06889 51 3S -0.70318 0.13544 0.77685 -0.21417 -0.43148 52 3PX 0.66906 0.09833 0.01594 -0.00504 0.00008 53 3PY 0.15896 0.13868 0.01925 0.00194 -0.01031 54 3PZ 0.14772 0.24123 0.02855 -0.01219 -0.01895 55 4XX -0.20554 -0.10890 -0.22797 0.07014 0.02002 56 4YY 0.07812 -0.06276 -0.04056 0.03710 0.15869 57 4ZZ 0.04784 0.12752 0.23301 -0.09739 -0.15905 58 4XY -0.03874 0.07685 0.23846 0.14127 0.00445 59 4XZ -0.08791 0.13330 0.27256 -0.20830 -0.02298 60 4YZ -0.07314 0.18873 0.29769 -0.04888 -0.30934 61 7 C 1S 0.01442 -0.01243 0.01056 -0.04094 0.00881 62 2S 0.14409 0.01435 -0.03706 0.14369 -0.03088 63 2PX -0.02302 0.00852 0.00837 -0.05491 -0.04453 64 2PY -0.03401 -0.02382 -0.03218 0.11626 -0.04503 65 2PZ 0.00071 -0.00005 0.05663 0.01359 -0.00592 66 3S -0.44094 0.13668 -0.22355 0.86606 -0.18669 67 3PX 0.64456 0.09833 -0.00317 0.01562 0.00477 68 3PY -0.05045 -0.27834 0.01018 -0.03866 0.01056 69 3PZ -0.01389 -0.00052 -0.00794 -0.00195 0.00084 70 4XX -0.21174 -0.10931 0.04913 -0.22926 -0.04786 71 4YY 0.02882 0.22222 -0.12655 0.45488 -0.18568 72 4ZZ 0.13302 -0.15711 0.08762 -0.26520 0.24197 73 4XY 0.08950 -0.15437 0.07485 -0.35362 -0.08755 74 4XZ -0.00201 -0.00027 -0.22999 -0.05495 0.02353 75 4YZ -0.00488 0.00082 0.04278 0.01176 -0.00537 76 8 H 1S 0.07220 0.02088 0.02423 -0.01823 -0.02363 77 2S 0.19987 -0.08902 0.10996 0.13774 0.08742 78 3PX -0.27944 -0.15431 0.12110 0.24409 -0.06771 79 3PY 0.00617 -0.21941 0.25772 0.10023 0.18139 80 3PZ 0.17036 0.16077 -0.06650 -0.11340 -0.07880 81 9 H 1S 0.06702 0.02094 -0.02038 0.02997 -0.01270 82 2S 0.15126 -0.08909 0.16396 0.07947 0.07422 83 3PX -0.29081 -0.15444 0.23407 0.12203 -0.09540 84 3PY -0.14907 -0.03065 0.03517 -0.06537 -0.04752 85 3PZ 0.04541 0.27024 -0.20808 -0.19586 -0.20846 86 10 H 1S 0.02059 0.02078 -0.00525 -0.01302 0.03584 87 2S -0.28690 -0.08887 0.14566 0.13142 0.01541 88 3PX 0.00550 0.02327 -0.06622 -0.04306 -0.08073 89 3PY -0.01359 -0.15659 0.27091 -0.01494 0.01708 90 3PZ -0.02782 0.26966 -0.17417 -0.29065 -0.10116 91 11 H 1S 0.06822 0.02088 -0.01772 -0.02813 -0.01931 92 2S 0.20675 -0.08900 -0.14038 0.07869 0.11319 93 3PX -0.27616 -0.15430 -0.22717 0.16194 -0.03186 94 3PY 0.01146 -0.21877 -0.23471 -0.01629 0.23176 95 3PZ -0.16418 -0.16156 -0.09406 0.07564 0.09611 96 12 H 1S 0.01520 0.02078 0.01729 -0.00771 0.03352 97 2S -0.29330 -0.08884 -0.18276 0.05395 0.04921 98 3PX 0.00868 0.02323 0.06144 -0.01291 -0.09385 99 3PY -0.01240 -0.15555 -0.22638 -0.13318 0.06782 100 3PZ 0.04413 -0.27021 -0.26249 0.18735 0.14629 101 13 H 1S 0.06164 0.02094 0.00214 0.03528 -0.01502 102 2S 0.14485 -0.08907 -0.16443 0.00201 0.10802 103 3PX -0.29062 -0.15443 -0.27746 0.00138 -0.04272 104 3PY -0.14549 -0.02964 -0.01021 -0.07662 -0.04371 105 3PZ -0.02957 -0.27031 -0.22869 0.09255 0.25327 106 14 H 1S -0.00454 0.02081 0.00169 0.00916 0.03735 107 2S -0.31684 -0.08914 0.04450 -0.19147 -0.00642 108 3PX 0.02034 0.02340 -0.02690 0.08254 -0.07223 109 3PY -0.08651 0.31235 -0.09386 0.37254 -0.05431 110 3PZ 0.00687 0.00057 0.21224 0.05080 -0.02196 111 15 H 1S 0.04845 0.02091 -0.03331 -0.01126 -0.01548 112 2S 0.18335 -0.08929 0.08687 -0.16674 0.05755 113 3PX -0.27548 -0.15473 0.12683 -0.22037 -0.11856 114 3PY 0.07865 0.24929 -0.07902 0.24201 -0.13060 115 3PZ -0.11074 0.10978 0.03256 0.18612 -0.12290 116 16 H 1S 0.04704 0.02090 0.03117 0.00395 -0.02212 117 2S 0.17008 -0.08928 0.00881 -0.18515 0.06559 118 3PX -0.27858 -0.15472 -0.03648 -0.25891 -0.10175 119 3PY 0.06997 0.24970 -0.06355 0.24632 -0.13264 120 3PZ 0.11525 -0.10886 0.13434 -0.14576 0.10521 121 17 N 1S -0.00001 -0.01242 -0.00001 0.00002 -0.00003 122 2S 0.00000 -0.08193 -0.00005 0.00011 -0.00018 123 2PX 0.08511 -0.00012 0.00621 -0.00521 0.04838 124 2PY 0.00934 0.00005 -0.01044 0.04746 0.00646 125 2PZ -0.00193 0.00000 -0.04751 -0.01111 0.00490 126 3S 0.00020 0.72430 0.00042 -0.00090 0.00149 127 3PX 0.71378 -0.00156 0.09256 -0.07773 0.72141 128 3PY 0.07837 0.00069 -0.15576 0.70819 0.09629 129 3PZ -0.01619 0.00006 -0.70873 -0.16580 0.07306 130 4XX -0.60505 -0.08908 -0.05952 0.05003 -0.46325 131 4YY 0.25560 -0.09094 0.10216 -0.34584 0.18746 132 4ZZ 0.34938 -0.09030 -0.04278 0.29611 0.27528 133 4XY 0.03852 0.00026 -0.05772 0.26237 0.03575 134 4XZ -0.00785 0.00002 -0.26267 -0.06144 0.02714 135 4YZ -0.01148 0.00003 -0.37094 -0.08897 0.03802 111 112 113 114 115 V V V V V Eigenvalues -- 2.66409 2.66409 2.66409 2.71266 2.71267 1 1 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 2 2S 0.00001 -0.00004 0.00000 -0.00006 0.00000 3 2PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 4 2PY 0.00349 -0.03198 0.00209 0.07116 0.00263 5 2PZ -0.00543 -0.00266 -0.03166 -0.00263 0.07117 6 3S 0.00001 0.00005 -0.00001 -0.00009 -0.00001 7 3PX 0.00000 0.00009 0.00003 -0.00001 0.00000 8 3PY -0.07520 0.68835 -0.04501 0.00366 0.00014 9 3PZ 0.11699 0.05734 0.68162 -0.00014 0.00361 10 4XX 0.00001 -0.00004 -0.00002 0.00002 0.00003 11 4YY 0.03445 -0.31828 0.01904 0.23294 0.00991 12 4ZZ -0.03446 0.31833 -0.01902 -0.23294 -0.00995 13 4XY 0.02586 -0.23675 0.01550 0.37242 0.01376 14 4XZ -0.04022 -0.01969 -0.23432 -0.01378 0.37240 15 4YZ 0.06266 0.02857 0.36395 0.01143 -0.26911 16 2 H 1S 0.00551 -0.05057 0.00321 0.00530 0.00021 17 2S 0.04103 -0.37680 0.02394 -0.07090 -0.00275 18 3PX -0.01702 0.15625 -0.00995 -0.27545 -0.01068 19 3PY -0.00870 0.08154 -0.00423 -0.00793 -0.00078 20 3PZ -0.09183 -0.04229 -0.51059 -0.00981 0.25285 21 3 H 1S 0.00470 0.02885 0.04176 -0.00247 -0.00468 22 2S 0.03500 0.21498 0.31116 0.03310 0.06278 23 3PX -0.01450 -0.08915 -0.12896 0.12846 0.24390 24 3PY 0.08064 -0.34663 0.28043 0.19221 -0.10576 25 3PZ -0.03763 0.25291 -0.08359 -0.11475 0.05267 26 4 H 1S -0.01020 0.02171 -0.04497 -0.00282 0.00448 27 2S -0.07604 0.16183 -0.33509 0.03787 -0.06002 28 3PX 0.03153 -0.06716 0.13888 0.14699 -0.23320 29 3PY -0.00069 -0.38716 -0.23356 0.18302 0.12012 30 3PZ 0.01861 -0.26495 -0.05167 0.11098 0.06188 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 32 2S 0.00002 0.00005 -0.00005 0.00001 0.00006 33 2PX 0.00608 -0.01295 0.02681 -0.03580 0.05679 34 2PY 0.02458 0.01316 -0.00533 -0.04577 -0.04293 35 2PZ 0.01674 0.00235 0.00786 -0.04116 -0.00167 36 3S -0.00003 -0.00005 0.00012 0.00001 0.00004 37 3PX -0.13108 0.27876 -0.57721 -0.00184 0.00298 38 3PY -0.52938 -0.28347 0.11476 -0.00241 -0.00227 39 3PZ -0.36053 -0.05050 -0.16924 -0.00215 -0.00009 40 4XX 0.03101 -0.06620 0.13697 -0.00232 0.00378 41 4YY -0.10994 0.05479 -0.17343 0.22862 0.00589 42 4ZZ 0.07892 0.01139 0.03647 -0.22630 -0.00969 43 4XY -0.37180 -0.08001 -0.12604 0.37680 0.01540 44 4XZ -0.14569 -0.19516 0.23491 -0.01238 0.37507 45 4YZ -0.00233 0.12350 -0.21603 0.01351 -0.26510 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 47 2S -0.00003 0.00003 0.00005 0.00000 -0.00006 48 2PX -0.00280 -0.01720 -0.02489 -0.03128 -0.05939 49 2PY -0.02696 0.00814 0.00395 -0.04911 0.03924 50 2PZ 0.01665 0.00233 0.00788 0.04099 0.00168 51 3S 0.00003 -0.00006 -0.00011 0.00001 -0.00004 52 3PX 0.06032 0.37034 0.53595 -0.00159 -0.00312 53 3PY 0.58071 -0.17525 -0.08496 -0.00258 0.00208 54 3PZ -0.35847 -0.05026 -0.16969 0.00213 0.00009 55 4XX -0.01427 -0.08787 -0.12714 -0.00203 -0.00388 56 4YY 0.09308 0.09930 0.16498 0.22836 0.01357 57 4ZZ -0.07880 -0.01144 -0.03785 -0.22632 -0.00968 58 4XY 0.37924 0.01727 0.12917 0.37693 0.01243 59 4XZ -0.18594 0.18727 0.21111 -0.01536 0.37495 60 4YZ 0.02785 -0.14669 -0.19797 0.00900 -0.26526 61 7 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 62 2S 0.00000 -0.00004 0.00000 0.00006 0.00000 63 2PX -0.00329 0.03014 -0.00191 0.06710 0.00260 64 2PY -0.00111 0.01065 -0.00071 0.02372 0.00105 65 2PZ -0.02795 -0.00202 0.01589 0.00281 -0.07115 66 3S -0.00001 0.00010 -0.00001 0.00006 0.00001 67 3PX 0.07072 -0.64912 0.04123 0.00356 0.00014 68 3PY 0.02386 -0.22945 0.01521 0.00126 0.00006 69 3PZ 0.60190 0.04338 -0.34243 0.00015 -0.00376 70 4XX -0.01675 0.15407 -0.00980 0.00446 0.00019 71 4YY -0.01759 0.16419 -0.01060 0.22844 0.00971 72 4ZZ 0.03435 -0.31825 0.02040 -0.23291 -0.00991 73 4XY -0.03332 0.29956 -0.01864 0.37411 0.01381 74 4XZ 0.37179 0.02759 -0.21160 -0.01398 0.37764 75 4YZ -0.08821 -0.00538 0.05006 0.01113 -0.26134 76 8 H 1S -0.04573 -0.00635 -0.02159 0.00529 0.00021 77 2S -0.34083 -0.04732 -0.16074 -0.07096 -0.00278 78 3PX -0.20267 -0.25372 0.28891 0.08746 0.21000 79 3PY -0.03046 0.15530 -0.28628 0.14122 -0.14069 80 3PZ 0.07279 0.01043 0.03377 -0.22004 -0.00884 81 9 H 1S 0.03554 0.02807 -0.02340 -0.00247 -0.00469 82 2S 0.26477 0.20914 -0.17432 0.03311 0.06284 83 3PX 0.33181 -0.02108 0.28004 -0.22728 0.01169 84 3PY 0.09873 -0.02177 0.11061 -0.12204 -0.07554 85 3PZ 0.05823 -0.12755 0.26718 -0.00621 0.25992 86 10 H 1S 0.01021 -0.02171 0.04496 -0.00282 0.00447 87 2S 0.07606 -0.16184 0.33506 0.03784 -0.06008 88 3PX -0.00495 0.01067 -0.02201 -0.04501 0.07140 89 3PY 0.43337 0.13508 0.06689 -0.25530 -0.00523 90 3PZ 0.21060 0.16496 -0.14057 0.01381 -0.25974 91 11 H 1S 0.04573 0.00636 0.02159 0.00529 0.00020 92 2S 0.34082 0.04736 0.16075 -0.07095 -0.00273 93 3PX 0.25629 -0.23846 -0.25763 0.10350 -0.20259 94 3PY -0.00773 0.19274 0.26403 0.12907 0.15118 95 3PZ 0.07281 0.01048 0.03483 0.22053 0.00884 96 12 H 1S -0.00470 -0.02885 -0.04175 -0.00247 -0.00467 97 2S -0.03500 -0.21500 -0.31112 0.03306 0.06284 98 3PX 0.00227 0.01413 0.02043 -0.03933 -0.07471 99 3PY -0.45219 0.03006 -0.07691 -0.25497 -0.01361 100 3PZ 0.24129 -0.13211 -0.12197 0.00543 -0.26007 101 13 H 1S -0.04104 0.02250 0.02019 -0.00283 0.00449 102 2S -0.30581 0.16763 0.15037 0.03789 -0.06008 103 3PX -0.31571 -0.12658 -0.27063 -0.22570 -0.02924 104 3PY -0.09035 -0.05673 -0.10659 -0.12750 0.06488 105 3PZ 0.02557 0.16928 0.24794 -0.01441 0.25986 106 14 H 1S -0.00551 0.05056 -0.00321 0.00527 0.00020 107 2S -0.04103 0.37681 -0.02395 -0.07100 -0.00276 108 3PX 0.00268 -0.02478 0.00158 0.08435 0.00327 109 3PY 0.01984 -0.17440 0.01061 -0.26228 -0.00971 110 3PZ -0.45337 -0.03360 0.25337 0.00932 -0.25267 111 15 H 1S -0.03553 -0.02808 0.02339 -0.00247 -0.00469 112 2S -0.26476 -0.20916 0.17430 0.03309 0.06285 113 3PX -0.28605 0.30190 0.12639 0.13813 -0.18077 114 3PY 0.01550 0.19820 -0.03201 0.18482 0.19481 115 3PZ -0.08660 0.25514 0.01905 0.11541 -0.05248 116 16 H 1S 0.04104 -0.02251 -0.02018 -0.00282 0.00448 117 2S 0.30580 -0.16766 -0.15035 0.03786 -0.06009 118 3PX 0.21636 0.33795 -0.16704 0.12369 0.19092 119 3PY -0.05796 0.19365 0.00698 0.19979 -0.17967 120 3PZ -0.03036 -0.26265 0.05204 -0.11026 -0.06195 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00001 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 124 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 126 3S -0.00001 -0.00002 0.00000 0.00001 0.00000 127 3PX 0.00002 0.00002 -0.00001 -0.00009 -0.00001 128 3PY 0.00000 0.00005 -0.00002 0.00004 0.00001 129 3PZ 0.00000 0.00002 0.00005 0.00000 0.00009 130 4XX -0.00001 0.00001 0.00000 0.00013 0.00004 131 4YY 0.00001 -0.00001 0.00000 0.23241 0.00989 132 4ZZ 0.00001 -0.00002 0.00000 -0.23255 -0.00994 133 4XY 0.00000 -0.00002 0.00000 0.37987 0.01403 134 4XZ 0.00001 0.00001 0.00003 -0.01406 0.37986 135 4YZ 0.00001 0.00000 0.00000 0.01142 -0.26846 116 117 118 119 120 V V V V V Eigenvalues -- 2.75276 2.75277 2.75277 2.95984 3.03761 1 1 C 1S -0.05410 -0.00079 0.01706 -0.06185 -0.09392 2 2S 0.35205 0.00517 -0.11097 0.46600 0.73497 3 2PX 0.12876 0.00189 -0.04060 -0.20709 -0.39159 4 2PY -0.01888 0.00945 -0.05946 0.00000 0.03968 5 2PZ -0.00202 -0.06238 -0.00927 0.00001 0.02026 6 3S 0.66403 0.00975 -0.20936 0.42238 0.63704 7 3PX 0.12335 0.00180 -0.03892 -0.09586 -0.48376 8 3PY -0.07420 0.03712 -0.23368 -0.00002 0.01313 9 3PZ -0.00790 -0.24517 -0.03644 0.00000 0.00672 10 4XX 0.18585 0.00275 -0.05854 -0.32799 -0.71771 11 4YY -0.09933 -0.03651 0.27600 0.09371 0.21235 12 4ZZ -0.24063 0.03149 -0.16888 0.09376 0.18024 13 4XY 0.10593 -0.05302 0.33350 0.00006 -0.03678 14 4XZ 0.01124 0.34980 0.05200 0.00003 -0.01878 15 4YZ -0.00822 -0.26952 -0.03862 0.00000 -0.00935 16 2 H 1S -0.03050 -0.00420 0.03518 -0.17676 -0.27994 17 2S -0.08480 -0.02591 0.19475 -0.14791 -0.40306 18 3PX -0.06871 0.03237 -0.20547 -0.12724 -0.20078 19 3PY 0.12184 0.02530 -0.20295 0.35450 0.60031 20 3PZ 0.01103 0.34161 0.04979 0.00067 -0.00566 21 3 H 1S -0.04223 -0.01985 -0.00278 -0.17679 -0.24175 22 2S -0.16190 -0.12875 -0.05473 -0.14795 -0.35311 23 3PX 0.03559 0.17127 0.13174 -0.12732 -0.19500 24 3PY -0.02540 -0.24951 0.20209 -0.17668 -0.26235 25 3PZ -0.21304 -0.00259 -0.16386 -0.30736 -0.43999 26 4 H 1S -0.04090 0.02238 0.00342 -0.17679 -0.25909 27 2S -0.15312 0.14879 -0.01398 -0.14795 -0.37578 28 3PX 0.02375 -0.20376 0.07668 -0.12729 -0.19764 29 3PY -0.01254 0.18226 0.26489 -0.17782 -0.28990 30 3PZ 0.21093 -0.06202 0.15524 0.30671 0.47021 31 5 C 1S 0.02459 -0.04950 0.01280 -0.06185 0.03276 32 2S -0.16002 0.32209 -0.08326 0.46597 -0.25640 33 2PX -0.03155 -0.05852 0.03386 0.06901 0.08243 34 2PY 0.02173 -0.07229 -0.03831 0.09793 -0.04886 35 2PZ -0.07205 0.07862 -0.04573 -0.16890 0.17285 36 3S -0.30185 0.60757 -0.15706 0.42233 -0.22224 37 3PX -0.18199 -0.11326 0.10290 0.03193 -0.01393 38 3PY 0.00316 -0.11853 -0.19346 0.04533 -0.07459 39 3PZ -0.14129 0.02339 -0.10590 -0.07817 0.15797 40 4XX 0.07392 -0.11385 0.02399 0.04689 0.08450 41 4YY -0.11329 -0.18883 -0.09252 -0.00059 -0.01953 42 4ZZ 0.10941 0.16170 0.10497 -0.18681 0.04844 43 4XY -0.27390 -0.11808 -0.23144 -0.07676 0.09228 44 4XZ 0.26703 -0.07018 -0.26516 0.13237 -0.17075 45 4YZ -0.09038 -0.17440 0.23563 0.18784 -0.16099 46 6 C 1S 0.02749 0.04212 0.02625 -0.06185 0.05413 47 2S -0.17887 -0.27406 -0.17082 0.46597 -0.42359 48 2PX -0.02817 0.04817 0.04954 0.06904 0.04173 49 2PY 0.02622 0.07855 -0.01637 0.09730 -0.10561 50 2PZ 0.07646 0.05785 0.06566 0.16926 -0.23244 51 3S -0.33740 -0.51697 -0.32222 0.42234 -0.36714 52 3PX -0.17554 0.08993 0.13278 0.03194 -0.05426 53 3PY 0.01168 0.16875 -0.15166 0.04504 -0.13086 54 3PZ 0.14158 -0.01619 0.10627 0.07834 -0.24375 55 4XX 0.08055 0.09734 0.05506 0.04686 0.05290 56 4YY -0.10108 0.21474 -0.03155 0.00062 -0.03003 57 4ZZ 0.09882 -0.19212 0.05127 -0.18800 0.16450 58 4XY -0.26294 0.19673 -0.18617 -0.07628 0.12821 59 4XZ -0.27423 -0.12605 0.23555 -0.13269 0.22938 60 4YZ 0.08072 -0.10288 -0.27695 -0.18703 0.24274 61 7 C 1S 0.00203 0.00818 -0.05611 -0.06184 0.00703 62 2S -0.01318 -0.05320 0.36507 0.46589 -0.05502 63 2PX -0.05781 0.00863 -0.04635 0.06899 0.13142 64 2PY -0.02554 -0.01748 0.12528 -0.19519 0.07749 65 2PZ -0.00202 -0.06241 -0.00893 -0.00037 0.02031 66 3S -0.02484 -0.10036 0.68869 0.42224 -0.04770 67 3PX -0.23206 0.01466 -0.04986 0.03194 0.03465 68 3PY -0.08690 -0.01414 0.11817 -0.09030 0.05062 69 3PZ -0.00793 -0.24532 -0.03580 -0.00017 0.00676 70 4XX 0.02197 0.01907 -0.13475 0.04692 0.12263 71 4YY 0.21311 -0.03079 0.15833 -0.28109 -0.02291 72 4ZZ -0.22931 0.03501 -0.18337 0.09370 -0.07538 73 4XY 0.36543 0.00717 -0.12270 0.15296 -0.11121 74 4XZ -0.01106 -0.37071 -0.05468 0.00029 -0.00285 75 4YZ 0.00854 0.24018 0.03604 -0.00081 -0.02072 76 8 H 1S 0.00077 -0.04647 -0.00511 -0.17677 0.14359 77 2S -0.04753 -0.19953 -0.06093 -0.14792 0.20066 78 3PX 0.10810 -0.11558 -0.28843 -0.12473 0.09678 79 3PY -0.20980 -0.22121 0.06446 -0.17574 0.19184 80 3PZ 0.10339 -0.05039 0.07370 -0.30891 0.24539 81 9 H 1S 0.01251 -0.03083 0.03285 -0.17677 0.10538 82 2S 0.02962 -0.09676 0.18856 -0.14791 0.15068 83 3PX 0.25596 0.08158 0.18987 -0.12466 0.04495 84 3PY 0.02817 0.17198 -0.05144 0.35542 -0.23643 85 3PZ 0.17400 0.08770 -0.21165 -0.00090 -0.03135 86 10 H 1S 0.03838 -0.02668 -0.00088 -0.17677 0.02343 87 2S 0.19965 -0.06952 -0.03307 -0.14791 0.04356 88 3PX -0.13872 0.12225 -0.00745 0.37664 -0.05564 89 3PY 0.20598 0.12697 0.22017 0.00090 -0.03424 90 3PZ -0.16596 0.03330 0.23256 -0.00162 0.02926 91 11 H 1S 0.00368 0.04584 0.00845 -0.17677 0.19124 92 2S -0.03456 0.21117 -0.00059 -0.14792 0.27138 93 3PX 0.11763 0.18665 -0.24405 -0.12469 0.12929 94 3PY -0.19590 0.20597 0.12750 -0.17689 0.23895 95 3PZ -0.10638 -0.01986 -0.08362 0.30827 -0.33738 96 12 H 1S 0.03996 0.02338 0.00647 -0.17677 0.08841 97 2S 0.20385 0.06361 -0.01353 -0.14792 0.13694 98 3PX -0.14592 -0.10612 -0.04102 0.37665 -0.20251 99 3PY 0.19510 -0.19768 0.17333 0.00090 -0.02662 100 3PZ 0.17055 0.08765 -0.21403 0.00158 -0.02993 101 13 H 1S 0.01410 0.01925 0.04021 -0.17677 0.17035 102 2S 0.03385 0.03648 0.20812 -0.14792 0.24407 103 3PX 0.24867 -0.14833 0.15612 -0.12467 0.10097 104 3PY 0.01859 -0.15148 -0.09978 0.35541 -0.37251 105 3PZ -0.17012 0.03324 0.22911 0.00224 0.02963 106 14 H 1S 0.02606 0.00483 -0.03852 -0.17675 -0.05486 107 2S 0.16685 0.01428 -0.13320 -0.14789 -0.06895 108 3PX -0.08248 -0.02150 0.16426 0.37659 0.12129 109 3PY -0.26114 0.00065 0.04742 -0.00188 0.04640 110 3PZ 0.01033 0.34169 0.05027 -0.00002 -0.00670 111 15 H 1S -0.01023 0.02729 -0.03656 -0.17674 0.04798 112 2S -0.07155 0.16185 -0.12033 -0.14786 0.06550 113 3PX 0.18161 0.27182 -0.03738 -0.12467 0.00577 114 3PY 0.17368 -0.10654 -0.04262 -0.17960 0.02263 115 3PZ 0.21186 -0.06248 0.15396 0.30661 -0.11631 116 16 H 1S -0.01157 -0.01495 -0.04276 -0.17674 0.06532 117 2S -0.08035 -0.11571 -0.16110 -0.14786 0.08817 118 3PX 0.16476 -0.26033 -0.11555 -0.12469 0.02927 119 3PY 0.18111 0.10333 -0.01118 -0.17846 0.03328 120 3PZ -0.21325 -0.00198 -0.16352 -0.30727 0.14765 121 17 N 1S -0.00001 0.00000 0.00001 -0.03844 0.00000 122 2S 0.00001 0.00000 -0.00002 0.19035 0.00000 123 2PX -0.03996 -0.00059 0.01260 -0.00001 -0.12002 124 2PY -0.01254 0.00628 -0.03949 0.00001 -0.03287 125 2PZ -0.00133 -0.04143 -0.00616 0.00000 -0.01677 126 3S 0.00005 0.00001 -0.00005 0.07017 -0.00001 127 3PX 0.59545 0.00877 -0.18769 0.00000 -0.34356 128 3PY 0.18684 -0.09351 0.58846 0.00002 -0.09411 129 3PZ 0.01984 0.61731 0.09180 0.00000 -0.04802 130 4XX -0.57227 -0.00838 0.18048 -0.05005 0.33444 131 4YY 0.15908 0.06541 -0.49050 -0.05008 -0.10225 132 4ZZ 0.41315 -0.05703 0.31007 -0.05005 -0.23220 133 4XY 0.10380 -0.05185 0.32638 0.00001 -0.05293 134 4XZ 0.01109 0.34246 0.05093 0.00000 -0.02703 135 4YZ 0.01477 0.48486 0.06944 0.00000 -0.03776 121 122 123 124 125 V V V V V Eigenvalues -- 3.03761 3.03761 3.20524 3.20525 3.20525 1 1 C 1S 0.01347 0.02555 0.00000 0.00000 0.00000 2 2S -0.10539 -0.19992 0.00000 -0.00002 -0.00003 3 2PX 0.05616 0.10654 0.00003 -0.00002 -0.00004 4 2PY -0.00079 0.14618 0.00231 -0.25939 -0.47580 5 2PZ 0.15004 -0.00469 0.51040 -0.15910 0.08922 6 3S -0.09135 -0.17326 0.00001 -0.00002 -0.00005 7 3PX 0.06937 0.13162 0.00004 -0.00003 -0.00006 8 3PY -0.00027 0.04833 0.00267 -0.29882 -0.54811 9 3PZ 0.04963 -0.00155 0.58797 -0.18323 0.10275 10 4XX 0.10290 0.19522 -0.00003 0.00006 0.00006 11 4YY -0.02812 0.00580 0.00485 -0.24481 -0.44704 12 4ZZ -0.02816 -0.11258 -0.00483 0.24476 0.44701 13 4XY 0.00071 -0.13606 -0.00162 0.17897 0.32826 14 4XZ -0.13964 0.00434 -0.35227 0.10983 -0.06155 15 4YZ -0.07013 0.00258 -0.55421 0.17119 -0.09978 16 2 H 1S 0.03757 -0.00178 -0.00302 0.24054 0.44057 17 2S 0.05443 0.00777 -0.00291 0.23195 0.42482 18 3PX 0.02839 0.04259 -0.00144 0.11482 0.21029 19 3PY -0.08005 0.01633 0.00410 -0.32306 -0.59164 20 3PZ -0.05061 0.00169 -0.02502 0.01144 -0.00786 21 3 H 1S 0.10170 0.10495 0.41093 -0.24750 -0.14799 22 2S 0.13828 0.14729 0.39624 -0.23862 -0.14272 23 3PX 0.03834 0.05911 0.19626 -0.11821 -0.07068 24 3PY 0.13562 0.07684 0.28774 -0.15576 -0.08021 25 3PZ 0.18499 0.22074 0.47110 -0.29381 -0.18312 26 4 H 1S -0.02731 0.10921 -0.40791 0.00698 -0.29255 27 2S -0.03040 0.15286 -0.39333 0.00670 -0.28208 28 3PX 0.01837 0.05975 -0.19477 0.00334 -0.13969 29 3PY -0.05651 0.08402 -0.28771 0.01511 -0.17874 30 3PZ 0.04747 -0.22811 0.46639 -0.00208 0.35049 31 5 C 1S -0.08412 0.03880 0.00000 0.00000 -0.00001 32 2S 0.65827 -0.30366 -0.00002 0.00002 0.00000 33 2PX 0.13936 -0.11323 -0.41515 0.00693 -0.29772 34 2PY 0.22641 0.04140 -0.14937 -0.27933 0.35729 35 2PZ -0.24179 0.17609 -0.25621 -0.15919 0.08555 36 3S 0.57055 -0.26319 0.00004 -0.00010 0.00006 37 3PX 0.15182 -0.08624 -0.47827 0.00802 -0.34296 38 3PY 0.22493 -0.05551 -0.17209 -0.32175 0.41160 39 3PZ -0.33874 0.17762 -0.29517 -0.18337 0.09856 40 4XX 0.10551 -0.09366 -0.53340 0.00902 -0.38271 41 4YY 0.04066 0.12613 0.14368 -0.25038 0.51169 42 4ZZ -0.43736 0.10187 0.38969 0.24141 -0.12904 43 4XY -0.15053 0.03650 0.13397 0.22148 -0.27260 44 4XZ 0.24018 -0.09528 0.17719 0.12685 -0.08677 45 4YZ 0.32704 -0.23369 0.27728 0.15923 -0.07108 46 6 C 1S 0.07483 0.03356 0.00000 -0.00001 0.00000 47 2S -0.58556 -0.26260 0.00002 -0.00001 0.00001 48 2PX -0.16322 -0.10327 0.41820 -0.25180 -0.15075 49 2PY -0.20159 0.05615 0.14815 0.45304 -0.04055 50 2PZ -0.19924 -0.16133 -0.25571 -0.15780 0.08481 51 3S -0.50753 -0.22761 -0.00005 0.00010 -0.00004 52 3PX -0.14806 -0.07636 0.48179 -0.29009 -0.17363 53 3PY -0.19929 -0.04089 0.17069 0.52188 -0.04668 54 3PZ -0.29657 -0.15682 -0.29459 -0.18178 0.09769 55 4XX -0.12986 -0.08588 0.53741 -0.32366 -0.19372 56 4YY -0.02766 0.12695 -0.14944 0.56400 0.06511 57 4ZZ 0.41655 0.07511 -0.38794 -0.24041 0.12861 58 4XY 0.12221 0.02719 -0.13297 -0.35038 0.03772 59 4XZ 0.19281 0.08112 0.17637 0.14131 -0.05773 60 4YZ 0.28550 0.21363 0.27849 0.15101 -0.09286 61 7 C 1S -0.00418 -0.09793 0.00000 0.00000 0.00000 62 2S 0.03269 0.76634 0.00000 -0.00002 -0.00003 63 2PX -0.01281 0.14700 -0.00306 0.24485 0.44837 64 2PY -0.02328 -0.38108 -0.00109 0.08565 0.15897 65 2PZ 0.15001 -0.00567 0.00179 0.47563 -0.25932 66 3S 0.02834 0.66420 0.00000 0.00000 0.00000 67 3PX 0.00101 0.17171 -0.00353 0.28207 0.51655 68 3PY -0.02255 -0.47423 -0.00126 0.09867 0.18314 69 3PZ 0.04959 -0.00253 0.00202 0.54799 -0.29877 70 4XX -0.01289 0.10893 -0.00394 0.31457 0.57617 71 4YY -0.01780 -0.64788 0.00088 -0.06882 -0.12973 72 4ZZ 0.01623 0.19997 0.00305 -0.24575 -0.44643 73 4XY 0.02617 0.33905 0.00064 -0.05011 -0.09340 74 4XZ -0.01955 0.00129 -0.00142 -0.37763 0.20590 75 4YZ -0.15510 0.00328 -0.00182 -0.48100 0.26350 76 8 H 1S -0.19513 0.14528 -0.41068 -0.25449 0.13609 77 2S -0.28829 0.20524 -0.39602 -0.24537 0.13123 78 3PX -0.13140 0.15194 -0.18270 -0.13077 0.08178 79 3PY -0.19473 0.14645 -0.28279 -0.16283 0.07868 80 3PZ -0.37662 0.25436 -0.47902 -0.29684 0.15873 81 9 H 1S -0.25926 0.03854 0.00289 0.26129 -0.42858 82 2S -0.37214 0.06570 0.00279 0.25195 -0.41327 83 3PX -0.21817 0.00735 0.02180 0.13338 -0.19709 84 3PY 0.54421 -0.09283 0.00329 -0.34784 0.57819 85 3PZ 0.00423 0.03629 0.01252 0.00575 0.00384 86 10 H 1S -0.24493 0.13876 0.40782 -0.00685 0.29253 87 2S -0.35338 0.19673 0.39326 -0.00662 0.28206 88 3PX 0.55393 -0.31288 -0.58126 0.00978 -0.41694 89 3PY -0.02474 -0.02663 0.01247 0.01129 -0.01812 90 3PZ -0.00744 -0.03719 0.00845 0.00652 -0.00963 91 11 H 1S 0.15932 0.13357 0.41069 0.25446 -0.13616 92 2S 0.23782 0.18787 0.39603 0.24535 -0.13127 93 3PX 0.11073 0.14391 0.18252 0.14053 -0.06384 94 3PY 0.14747 0.13606 0.28468 0.15698 -0.09204 95 3PZ -0.31367 -0.23106 -0.47800 -0.29623 0.15849 96 12 H 1S 0.23853 0.12280 -0.41086 0.24740 0.14810 97 2S 0.34135 0.17380 -0.39618 0.23857 0.14279 98 3PX -0.53869 -0.27681 0.58559 -0.35262 -0.21108 99 3PY 0.03109 -0.02862 -0.01236 -0.02147 -0.00044 100 3PZ 0.00314 0.03726 0.00827 0.01164 -0.00016 101 13 H 1S 0.22421 0.02258 0.00014 -0.50181 -0.01195 102 2S 0.32266 0.04277 0.00012 -0.48389 -0.01153 103 3PX 0.19859 -0.00641 -0.02048 -0.23804 0.00541 104 3PY -0.46737 -0.05930 -0.00745 0.67443 0.01999 105 3PZ -0.00832 -0.03644 0.01256 0.00249 -0.00671 106 14 H 1S -0.00177 -0.27715 0.00301 -0.24052 -0.44049 107 2S -0.00397 -0.40094 0.00291 -0.23192 -0.42476 108 3PX 0.00439 0.62708 -0.00429 0.34280 0.62780 109 3PY -0.00608 0.00192 0.00000 -0.00059 -0.00120 110 3PZ -0.05046 0.00165 0.00450 -0.02477 0.01352 111 15 H 1S -0.08099 -0.26635 -0.00294 -0.26114 0.42850 112 2S -0.10753 -0.38684 -0.00282 -0.25185 0.41320 113 3PX -0.09645 -0.20090 -0.00506 -0.14343 0.19108 114 3PY -0.05508 -0.28984 -0.00328 -0.18347 0.28546 115 3PZ 0.15010 0.48926 0.00117 0.29133 -0.50517 116 16 H 1S 0.04803 -0.27061 -0.00007 0.50168 0.01202 117 2S 0.06115 -0.39241 -0.00009 0.48378 0.01158 118 3PX 0.07829 -0.20671 0.00387 0.23836 -0.01729 119 3PY 0.02795 -0.29074 0.00134 0.33718 -0.00008 120 3PZ 0.08218 -0.49799 -0.00247 0.58373 0.02806 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00002 0.00000 0.00000 0.00000 123 2PX 0.01720 0.03264 0.00000 0.00000 0.00000 124 2PY 0.00065 -0.12119 0.00000 0.00000 0.00000 125 2PZ -0.12438 0.00388 0.00000 0.00000 0.00000 126 3S 0.00000 0.00001 0.00000 0.00000 0.00000 127 3PX 0.04924 0.09346 0.00001 0.00001 -0.00003 128 3PY 0.00188 -0.34689 -0.00001 0.00001 0.00001 129 3PZ -0.35605 0.01110 0.00006 -0.00012 0.00005 130 4XX -0.04798 -0.09102 -0.00001 -0.00001 0.00002 131 4YY 0.02406 0.28425 0.00001 -0.00001 -0.00002 132 4ZZ 0.02392 -0.19324 0.00000 0.00001 0.00000 133 4XY 0.00105 -0.19494 0.00000 0.00000 -0.00001 134 4XZ -0.20012 0.00623 0.00001 -0.00004 0.00002 135 4YZ -0.28300 0.01038 0.00003 -0.00005 0.00002 126 127 128 129 130 V V V V V Eigenvalues -- 3.23326 3.23327 3.23328 3.32453 3.32453 1 1 C 1S -0.03177 -0.00038 0.00319 0.00000 0.00000 2 2S -0.00648 -0.00008 0.00069 0.00000 0.00001 3 2PX 0.19804 0.00235 -0.01988 -0.00003 0.00002 4 2PY 0.05167 -0.01639 0.51260 -0.07892 0.41461 5 2PZ 0.00446 -0.51507 -0.01692 -0.41454 -0.07891 6 3S 0.52876 0.00634 -0.05314 0.00000 -0.00001 7 3PX 0.33029 0.00394 -0.03319 -0.00002 0.00001 8 3PY 0.03402 -0.01080 0.33788 -0.06207 0.32608 9 3PZ 0.00292 -0.33947 -0.01115 -0.32603 -0.06206 10 4XX 0.15655 0.00191 -0.01584 0.00005 -0.00007 11 4YY -0.18311 -0.02157 0.52295 -0.08277 0.42203 12 4ZZ -0.28391 0.01594 -0.47590 0.08272 -0.42193 13 4XY -0.03862 0.01226 -0.38256 0.07482 -0.39292 14 4XZ -0.00336 0.38456 0.01261 0.39299 0.07478 15 4YZ -0.00470 0.57940 0.02227 0.48711 0.09556 16 2 H 1S 0.00247 0.01676 -0.48235 0.07383 -0.38396 17 2S 0.01024 0.01060 -0.30304 0.06340 -0.32975 18 3PX 0.04088 0.00913 -0.25304 0.03215 -0.16719 19 3PY -0.06464 -0.02281 0.64217 -0.10267 0.53387 20 3PZ -0.00001 -0.01373 0.00073 0.00925 0.00282 21 3 H 1S 0.07819 -0.42277 0.21911 -0.36936 0.12804 22 2S 0.05765 -0.26472 0.13639 -0.31723 0.10997 23 3PX 0.08000 -0.21792 0.10921 -0.16093 0.05579 24 3PY 0.08295 -0.27183 0.15132 -0.25867 0.08084 25 3PZ 0.14203 -0.48582 0.23910 -0.44367 0.15887 26 4 H 1S 0.07114 0.40783 0.24793 0.29554 0.25588 27 2S 0.05324 0.25557 0.15444 0.25383 0.21976 28 3PX 0.07635 0.21111 0.12407 0.12873 0.11145 29 3PY 0.07892 0.26381 0.17086 0.21156 0.17216 30 3PZ -0.13363 -0.46947 -0.27166 -0.35235 -0.31144 31 5 C 1S 0.01187 0.02567 0.01481 0.00000 0.00000 32 2S 0.00247 0.00527 0.00302 -0.00005 -0.00001 33 2PX 0.47364 -0.07882 -0.10042 -0.30078 -0.26047 34 2PY -0.00397 -0.13661 0.44327 0.29229 -0.22977 35 2PZ 0.10044 -0.30765 0.10282 0.04658 -0.23966 36 3S -0.19769 -0.42738 -0.24651 0.00003 -0.00001 37 3PX 0.33709 0.00180 -0.03516 -0.23656 -0.20485 38 3PY 0.03272 -0.01364 0.33623 0.22986 -0.18071 39 3PZ 0.00528 -0.33447 -0.00817 0.03665 -0.18849 40 4XX 0.67700 -0.02459 -0.08854 -0.45357 -0.39261 41 4YY -0.29015 0.00992 0.53292 0.54254 -0.06973 42 4ZZ -0.27079 0.26555 -0.29967 -0.08894 0.46236 43 4XY -0.00546 0.11813 -0.35451 -0.24826 0.16804 44 4XZ -0.06695 0.23755 -0.09284 -0.00844 0.21487 45 4YZ -0.12160 0.33392 -0.10491 -0.07787 0.28900 46 6 C 1S 0.01232 -0.02643 0.01300 0.00000 0.00000 47 2S 0.00255 -0.00542 0.00265 0.00004 0.00000 48 2PX 0.47215 0.09358 -0.09445 0.37593 -0.13033 49 2PY -0.00569 0.10659 0.45212 -0.18607 -0.32267 50 2PZ -0.09533 -0.30106 -0.12225 -0.04636 0.23866 51 3S -0.20506 0.44002 -0.21641 -0.00002 -0.00001 52 3PX 0.33704 0.00632 -0.03501 0.29565 -0.10249 53 3PY 0.03266 -0.00790 0.33643 -0.14632 -0.25378 54 3PZ 0.00050 -0.33430 -0.01377 -0.03645 0.18770 55 4XX 0.67644 0.04220 -0.08618 0.56683 -0.19647 56 4YY -0.29040 -0.05388 0.52991 -0.47822 -0.26402 57 4ZZ -0.26565 -0.24663 -0.31669 -0.08865 0.46048 58 4XY -0.00384 -0.09417 -0.36224 0.16800 0.24884 59 4XZ 0.06281 0.23125 0.10774 0.07239 -0.20166 60 4YZ 0.11586 0.32872 0.13156 0.03315 -0.30043 61 7 C 1S 0.00757 0.00114 -0.03099 0.00000 0.00000 62 2S 0.00154 0.00024 -0.00640 0.00000 0.00001 63 2PX 0.48796 0.00236 0.05087 -0.07511 0.39071 64 2PY 0.12243 -0.00574 0.22299 -0.02733 0.13796 65 2PZ 0.00457 -0.51537 -0.01747 0.41439 0.07993 66 3S -0.12599 -0.01897 0.51605 -0.00001 0.00003 67 3PX 0.33752 0.00395 -0.03144 -0.05906 0.30726 68 3PY 0.03584 -0.01054 0.33080 -0.02149 0.10850 69 3PZ 0.00292 -0.33979 -0.01117 0.32590 0.06286 70 4XX 0.68260 0.00686 -0.03003 -0.11327 0.58902 71 4YY -0.17619 -0.00586 0.07406 0.03380 -0.16653 72 4ZZ -0.43247 0.01014 -0.34692 0.07949 -0.42255 73 4XY -0.08004 0.00432 -0.16590 0.02989 -0.15228 74 4XZ -0.00374 0.41857 0.01420 -0.32873 -0.06354 75 4YZ -0.00415 0.55585 0.02020 -0.53292 -0.10189 76 8 H 1S 0.24065 -0.32587 0.26240 0.07379 -0.38388 77 2S 0.14751 -0.21116 0.16036 0.06338 -0.32969 78 3PX 0.11074 -0.15889 0.10329 0.04537 -0.19447 79 3PY 0.13815 -0.22449 0.16105 0.04764 -0.27722 80 3PZ 0.25958 -0.44068 0.27910 0.08557 -0.44520 81 9 H 1S 0.16484 0.11360 -0.43916 -0.36935 0.12799 82 2S 0.10001 0.06411 -0.27917 -0.31721 0.10994 83 3PX 0.07765 0.03273 -0.20255 -0.18586 0.07272 84 3PY -0.19182 -0.09800 0.62280 0.50468 -0.17197 85 3PZ 0.00673 -0.01075 -0.02236 0.01945 -0.00165 86 10 H 1S -0.46228 0.08960 0.10602 0.29556 0.25589 87 2S -0.29286 0.04916 0.06238 0.25384 0.21976 88 3PX 0.68082 -0.06935 -0.11692 -0.43037 -0.37260 89 3PY 0.01520 -0.00156 0.01144 0.00243 0.01309 90 3PZ -0.02386 -0.01176 0.00336 -0.01663 -0.00802 91 11 H 1S 0.23521 0.31093 0.28449 0.07382 -0.38388 92 2S 0.14398 0.20201 0.17469 0.06340 -0.32969 93 3PX 0.10804 0.15315 0.11408 0.02996 -0.19738 94 3PY 0.13534 0.21668 0.17745 0.05887 -0.27678 95 3PZ -0.25170 -0.42383 -0.30848 -0.08541 0.44418 96 12 H 1S -0.46062 -0.10456 0.09928 -0.36938 0.12804 97 2S -0.29193 -0.05832 0.05864 -0.31723 0.10996 98 3PX 0.67946 0.08883 -0.11142 0.53786 -0.18644 99 3PY 0.01510 0.00106 0.01154 -0.00703 0.01125 100 3PZ 0.02403 -0.01110 -0.00410 -0.01850 0.00134 101 13 H 1S 0.16652 -0.08007 -0.44587 0.29555 0.25584 102 2S 0.10095 -0.04290 -0.28288 0.25383 0.21973 103 3PX 0.07809 -0.01729 -0.20429 0.14565 0.13646 104 3PY -0.19310 0.05137 0.62788 -0.40499 -0.34689 105 3PZ -0.00726 -0.01220 0.02393 0.01592 0.00744 106 14 H 1S -0.47838 -0.00182 -0.06445 0.07381 -0.38387 107 2S -0.30178 -0.00146 -0.03191 0.06338 -0.32967 108 3PX 0.69396 0.00513 0.02184 -0.10747 0.55895 109 3PY -0.02678 -0.00067 0.01340 -0.00387 0.02024 110 3PZ 0.00004 -0.01370 -0.00045 -0.00943 -0.00180 111 15 H 1S 0.21761 0.41374 0.12071 -0.36939 0.12803 112 2S 0.13427 0.25893 0.08410 -0.31723 0.10994 113 3PX 0.10352 0.17979 0.07172 -0.19107 0.05792 114 3PY 0.14621 0.28955 0.13282 -0.23899 0.07991 115 3PZ -0.22975 -0.47341 -0.18819 0.44279 -0.15856 116 16 H 1S 0.22465 -0.41736 0.09187 0.29558 0.25588 117 2S 0.13868 -0.26182 0.06602 0.25384 0.21974 118 3PX 0.10661 -0.18258 0.05916 0.15599 0.12467 119 3PY 0.15028 -0.29374 0.11193 0.19101 0.16168 120 3PZ 0.23839 -0.48244 0.15547 0.35312 0.31204 121 17 N 1S -0.00001 0.00000 0.00000 0.00000 0.00000 122 2S 0.00002 0.00000 -0.00002 0.00000 0.00000 123 2PX -0.02393 -0.00029 0.00240 0.00000 0.00000 124 2PY -0.00241 0.00076 -0.02393 0.00000 0.00000 125 2PZ -0.00021 0.02405 0.00079 0.00000 0.00000 126 3S 0.00004 0.00000 -0.00003 0.00000 0.00000 127 3PX 0.50845 0.00606 -0.05111 0.00000 -0.00002 128 3PY 0.05126 -0.01625 0.50832 -0.00001 0.00003 129 3PZ 0.00440 -0.51081 -0.01678 0.00002 0.00000 130 4XX -0.27630 -0.00333 0.02783 0.00002 0.00000 131 4YY 0.11840 0.00900 -0.20915 0.01781 -0.09077 132 4ZZ 0.15785 -0.00567 0.18137 -0.01782 0.09077 133 4XY 0.01613 -0.00511 0.15944 0.02823 -0.14838 134 4XZ 0.00142 -0.16024 -0.00525 0.14837 0.02825 135 4YZ 0.00184 -0.22658 -0.00871 -0.10481 -0.02055 131 132 133 134 135 V V V V V Eigenvalues -- 3.96324 4.31130 4.33175 4.33175 4.33176 1 1 C 1S -0.09708 0.20459 -0.43715 0.08439 0.00898 2 2S 0.66369 -1.34331 2.14877 -0.41479 -0.04418 3 2PX 0.03901 -0.03649 0.01538 -0.00296 -0.00032 4 2PY 0.00000 0.00001 -0.00010 0.00635 -0.06389 5 2PZ 0.00000 0.00000 0.01223 0.06272 0.00621 6 3S -0.80027 -1.16586 2.27551 -0.43926 -0.04672 7 3PX -0.36300 -0.09687 0.32590 -0.06294 -0.00665 8 3PY 0.00003 -0.00002 0.00047 -0.03503 0.35260 9 3PZ 0.00002 0.00000 -0.06755 -0.34616 -0.03430 10 4XX -0.18590 0.95558 -1.63380 0.31537 0.03359 11 4YY -0.52340 0.91201 -1.83004 0.35982 -0.02493 12 4ZZ -0.52342 0.91200 -1.83001 0.34671 0.10013 13 4XY -0.00003 -0.00001 0.00009 -0.00820 0.08257 14 4XZ -0.00002 0.00000 -0.01583 -0.08107 -0.00803 15 4YZ 0.00000 0.00000 -0.01383 -0.07087 -0.00743 16 2 H 1S 0.15525 -0.09959 0.18823 -0.03593 -0.00791 17 2S 0.02943 0.18068 -0.31732 0.07693 -0.14867 18 3PX 0.00878 -0.05340 0.05222 -0.01127 0.01078 19 3PY -0.10605 0.12594 -0.29262 0.06086 -0.03832 20 3PZ -0.00020 0.00024 0.00946 0.05142 0.00511 21 3 H 1S 0.15526 -0.09958 0.18756 -0.03997 -0.00220 22 2S 0.02944 0.18065 -0.34281 -0.07857 0.07078 23 3PX 0.00882 -0.05342 0.05422 0.00060 -0.00599 24 3PY 0.05286 -0.06275 0.14507 -0.02652 -0.05363 25 3PZ 0.09194 -0.10917 0.26250 -0.00385 0.00273 26 4 H 1S 0.15526 -0.09958 0.18890 -0.03311 -0.00151 27 2S 0.02944 0.18065 -0.29132 0.18531 0.09744 28 3PX 0.00882 -0.05341 0.05026 -0.01956 -0.00803 29 3PY 0.05320 -0.06316 0.14733 -0.01994 -0.05296 30 3PZ -0.09175 0.10895 -0.24422 0.09468 0.00625 31 5 C 1S -0.09709 0.20468 0.21515 0.30584 0.24173 32 2S 0.66376 -1.34377 -1.05746 -1.50328 -1.18821 33 2PX -0.01301 0.01215 -0.05017 0.03045 0.01574 34 2PY -0.01845 0.01726 0.01817 0.03228 -0.04338 35 2PZ 0.03183 -0.02976 -0.01923 0.01798 -0.02914 36 3S -0.80016 -1.16635 -1.11999 -1.59198 -1.25825 37 3PX 0.12097 0.03236 0.34426 -0.07227 -0.01114 38 3PY 0.17167 0.04581 -0.00467 -0.04230 0.34684 39 3PZ -0.29605 -0.07906 -0.05875 -0.33362 -0.02438 40 4XX -0.48599 0.91721 0.80199 1.30992 1.02146 41 4YY -0.44797 0.92214 0.93564 1.26876 0.91307 42 4ZZ -0.29892 0.94136 0.86776 1.12496 0.99282 43 4XY 0.06143 0.00792 -0.03912 -0.03601 0.01336 44 4XZ -0.10596 -0.01367 0.05982 0.01529 0.04299 45 4YZ -0.15034 -0.01939 0.04899 0.02639 0.08702 46 6 C 1S -0.09709 0.20468 0.07658 -0.40435 0.17000 47 2S 0.66376 -1.34374 -0.37636 1.98747 -0.83564 48 2PX -0.01301 0.01215 -0.05845 -0.01201 0.01145 49 2PY -0.01833 0.01715 0.00637 -0.02773 -0.04956 50 2PZ -0.03190 0.02982 0.02346 0.00345 0.03113 51 3S -0.80016 -1.16632 -0.39868 2.10477 -0.88488 52 3PX 0.12100 0.03237 0.34657 -0.06043 -0.00995 53 3PY 0.17056 0.04552 -0.00136 -0.02546 0.34857 54 3PZ 0.29668 0.07922 -0.07068 -0.32955 -0.04129 55 4XX -0.48596 0.91719 0.21769 -1.68467 0.71899 56 4YY -0.44893 0.92199 0.36124 -1.67655 0.61613 57 4ZZ -0.29797 0.94146 0.34842 -1.53536 0.72359 58 4XY 0.06105 0.00787 -0.02320 0.04452 0.02164 59 4XZ 0.10621 0.01370 -0.04823 0.04462 -0.03687 60 4YZ 0.14969 0.01930 -0.03228 0.05835 -0.07886 61 7 C 1S -0.09710 0.20473 0.14526 0.01414 -0.42064 62 2S 0.66382 -1.34399 -0.71392 -0.06951 2.06754 63 2PX -0.01301 0.01215 -0.05435 0.01302 -0.02384 64 2PY 0.03681 -0.03440 -0.02464 0.00395 0.00724 65 2PZ 0.00007 -0.00006 0.01219 0.06271 0.00635 66 3S -0.80006 -1.16660 -0.75616 -0.07361 2.18959 67 3PX 0.12094 0.03236 0.34542 -0.06740 -0.00010 68 3PY -0.34221 -0.09140 0.00732 -0.03435 0.33267 69 3PZ -0.00064 -0.00017 -0.06753 -0.34613 -0.03433 70 4XX -0.48605 0.91740 0.50729 0.07993 -1.77153 71 4YY -0.22345 0.95127 0.58549 0.04578 -1.58106 72 4ZZ -0.52351 0.91259 0.66622 0.04554 -1.74129 73 4XY -0.12247 -0.01579 0.06232 -0.00648 -0.05546 74 4XZ -0.00023 -0.00003 -0.00765 -0.03985 -0.00413 75 4YZ 0.00065 0.00008 -0.01969 -0.10002 -0.00976 76 8 H 1S 0.15526 -0.09962 -0.09120 -0.13461 -0.10166 77 2S 0.02942 0.18074 0.21121 0.10952 0.26847 78 3PX 0.04707 -0.04161 -0.09970 -0.06792 -0.05147 79 3PY 0.06642 -0.05858 -0.06786 -0.10458 -0.12626 80 3PZ 0.06854 -0.11647 -0.11677 -0.12266 -0.13837 81 9 H 1S 0.15525 -0.09962 -0.09053 -0.13055 -0.10737 82 2S 0.02941 0.18075 0.23674 0.26503 0.04902 83 3PX 0.04706 -0.04158 -0.09841 -0.06016 -0.06234 84 3PY -0.09248 0.13020 0.14348 0.20971 0.11043 85 3PZ -0.02362 -0.00701 0.00392 0.04817 0.01499 86 10 H 1S 0.15527 -0.09963 -0.09617 -0.12990 -0.10323 87 2S 0.02943 0.18071 0.02032 0.29110 0.20863 88 3PX -0.10294 0.13659 0.10431 0.22557 0.17195 89 3PY 0.01357 0.00419 -0.00606 0.00840 -0.05071 90 3PZ -0.02339 -0.00725 0.02032 0.04576 0.00234 91 11 H 1S 0.15526 -0.09962 -0.03064 0.17575 -0.07031 92 2S 0.02942 0.18073 0.14500 -0.22979 0.23420 93 3PX 0.04706 -0.04159 -0.06523 0.10868 -0.03362 94 3PY 0.06668 -0.05901 -0.01947 0.14522 -0.10150 95 3PZ -0.06830 0.11626 0.05735 -0.18097 0.10728 96 12 H 1S 0.15527 -0.09962 -0.03695 0.17362 -0.07257 97 2S 0.02943 0.18071 -0.09737 -0.31206 0.14771 98 3PX -0.10294 0.13659 0.00630 -0.27676 0.12122 99 3PY 0.01348 0.00417 -0.00683 0.00421 -0.05114 100 3PZ 0.02345 0.00725 -0.00175 0.04961 0.00709 101 13 H 1S 0.15525 -0.09962 -0.03131 0.17292 -0.07672 102 2S 0.02942 0.18074 0.11903 -0.33820 -0.01191 103 3PX 0.04706 -0.04158 -0.06652 0.10328 -0.04583 104 3PY -0.09257 0.13017 0.05078 -0.26526 0.06249 105 3PZ 0.02327 0.00750 0.01506 0.04708 -0.00503 106 14 H 1S 0.15527 -0.09965 -0.06630 -0.00523 0.17985 107 2S 0.02942 0.18074 -0.03904 0.04336 -0.35393 108 3PX -0.10295 0.13662 0.05488 0.01924 -0.29654 109 3PY -0.02703 -0.00838 0.01268 0.00223 -0.04757 110 3PZ -0.00005 -0.00002 0.01003 0.05132 0.00511 111 15 H 1S 0.15526 -0.09965 -0.05999 -0.00309 0.18210 112 2S 0.02941 0.18079 0.20334 0.12564 -0.26748 113 3PX 0.04707 -0.04161 -0.08104 0.01234 0.10235 114 3PY 0.02613 -0.07159 -0.05515 -0.00688 0.08686 115 3PZ -0.09181 0.10900 0.08975 0.05437 -0.24013 116 16 H 1S 0.15526 -0.09965 -0.06133 -0.00996 0.18141 117 2S 0.02941 0.18079 0.15185 -0.13823 -0.29412 118 3PX 0.04708 -0.04162 -0.08361 -0.00076 0.10104 119 3PY 0.02579 -0.07118 -0.05158 0.00991 0.08764 120 3PZ 0.09190 -0.10927 -0.07221 0.03654 0.24963 121 17 N 1S -0.52077 -0.23076 0.00002 0.00000 -0.00001 122 2S 0.33891 0.44259 -0.00008 0.00001 0.00004 123 2PX 0.00001 0.00000 0.01424 -0.00275 -0.00029 124 2PY -0.00001 0.00000 0.00002 -0.00143 0.01443 125 2PZ 0.00000 0.00000 -0.00276 -0.01417 -0.00140 126 3S 5.35133 2.48631 -0.00021 0.00002 0.00005 127 3PX -0.00008 -0.00001 -0.12266 0.02369 0.00250 128 3PY 0.00005 0.00001 -0.00015 0.01235 -0.12437 129 3PZ 0.00000 0.00000 0.02382 0.12208 0.01209 130 4XX -1.58662 -0.86764 0.19978 -0.03855 -0.00414 131 4YY -1.58664 -0.86773 -0.09970 0.00426 0.14508 132 4ZZ -1.58663 -0.86770 -0.09977 0.03426 -0.14104 133 4XY 0.00000 0.00001 -0.00018 0.01162 -0.11684 134 4XZ 0.00000 0.00000 0.02236 0.11472 0.01136 135 4YZ 0.00000 0.00000 0.03165 0.16215 0.01700 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05256 2 2S -0.05908 0.31571 3 2PX 0.01712 -0.02824 0.30140 4 2PY 0.00000 0.00000 0.00001 0.43834 5 2PZ 0.00000 0.00000 0.00001 0.00000 0.43834 6 3S -0.17760 0.28730 -0.07464 0.00000 0.00000 7 3PX 0.00169 -0.00721 0.08443 0.00001 0.00001 8 3PY 0.00000 0.00000 0.00001 0.20104 0.00000 9 3PZ 0.00000 0.00000 0.00001 0.00000 0.20104 10 4XX -0.01398 -0.00844 0.02565 0.00000 0.00000 11 4YY -0.01405 -0.00771 -0.01031 0.01635 0.00009 12 4ZZ -0.01405 -0.00771 -0.01031 -0.01635 -0.00009 13 4XY 0.00000 0.00000 0.00000 -0.00885 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00885 15 4YZ 0.00000 0.00000 0.00000 0.00011 -0.01888 16 2 H 1S -0.05842 0.11410 -0.07652 0.26140 0.00049 17 2S -0.01082 0.03057 -0.05474 0.19175 0.00036 18 3PX -0.00144 0.00289 0.00255 0.00628 0.00001 19 3PY 0.00553 -0.01013 0.00420 -0.00574 -0.00002 20 3PZ 0.00001 -0.00002 0.00001 -0.00003 0.00756 21 3 H 1S -0.05842 0.11410 -0.07657 -0.13027 -0.22661 22 2S -0.01082 0.03057 -0.05478 -0.09556 -0.16623 23 3PX -0.00145 0.00289 0.00255 -0.00313 -0.00544 24 3PY -0.00276 0.00505 -0.00209 0.00426 -0.00575 25 3PZ -0.00480 0.00878 -0.00364 -0.00575 -0.00244 26 4 H 1S -0.05842 0.11410 -0.07655 -0.13111 0.22614 27 2S -0.01082 0.03057 -0.05476 -0.09617 0.16588 28 3PX -0.00144 0.00289 0.00255 -0.00315 0.00543 29 3PY -0.00277 0.00508 -0.00211 0.00422 0.00577 30 3PZ 0.00479 -0.00876 0.00363 0.00577 -0.00239 31 5 C 1S -0.00341 0.00556 0.00762 0.00475 -0.00820 32 2S 0.00556 -0.01314 -0.01751 -0.01104 0.01905 33 2PX -0.01147 0.02659 0.03373 0.01217 -0.02099 34 2PY -0.00202 0.00460 0.01779 -0.01476 -0.01587 35 2PZ 0.00348 -0.00793 -0.03069 -0.01587 0.00341 36 3S 0.01192 -0.01698 -0.02641 -0.03042 0.05247 37 3PX -0.01065 0.01662 0.02362 0.00369 -0.00637 38 3PY -0.00014 -0.00007 0.00827 -0.01417 -0.01684 39 3PZ 0.00024 0.00012 -0.01427 -0.01684 0.00510 40 4XX -0.00191 0.00397 0.00832 0.00237 -0.00408 41 4YY 0.00014 -0.00089 -0.00196 -0.00049 0.00128 42 4ZZ 0.00049 -0.00165 -0.00387 -0.00096 0.00122 43 4XY -0.00013 0.00041 0.00305 -0.00039 -0.00070 44 4XZ 0.00023 -0.00071 -0.00526 -0.00070 0.00041 45 4YZ -0.00035 0.00077 0.00193 -0.00003 -0.00023 46 6 C 1S -0.00341 0.00556 0.00762 0.00472 0.00821 47 2S 0.00556 -0.01314 -0.01751 -0.01097 -0.01909 48 2PX -0.01147 0.02660 0.03373 0.01209 0.02103 49 2PY -0.00201 0.00457 0.01768 -0.01488 0.01580 50 2PZ -0.00349 0.00795 0.03075 0.01580 0.00352 51 3S 0.01192 -0.01698 -0.02641 -0.03023 -0.05258 52 3PX -0.01065 0.01662 0.02362 0.00367 0.00639 53 3PY -0.00013 -0.00007 0.00822 -0.01430 0.01676 54 3PZ -0.00023 -0.00012 0.01430 0.01676 0.00523 55 4XX -0.00191 0.00397 0.00832 0.00235 0.00409 56 4YY 0.00014 -0.00089 -0.00195 -0.00049 -0.00128 57 4ZZ 0.00049 -0.00165 -0.00388 -0.00096 -0.00123 58 4XY -0.00013 0.00041 0.00303 -0.00039 0.00069 59 4XZ -0.00023 0.00071 0.00527 0.00069 0.00041 60 4YZ 0.00035 -0.00076 -0.00192 0.00004 -0.00023 61 7 C 1S -0.00341 0.00556 0.00762 -0.00948 -0.00002 62 2S 0.00556 -0.01314 -0.01751 0.02202 0.00004 63 2PX -0.01147 0.02659 0.03372 -0.02426 -0.00005 64 2PY 0.00403 -0.00917 -0.03547 0.01261 0.00007 65 2PZ 0.00001 -0.00002 -0.00007 0.00007 -0.02396 66 3S 0.01192 -0.01698 -0.02640 0.06065 0.00011 67 3PX -0.01065 0.01662 0.02362 -0.00737 -0.00002 68 3PY 0.00027 0.00014 -0.01649 0.01487 0.00007 69 3PZ 0.00000 0.00000 -0.00003 0.00007 -0.02393 70 4XX -0.00191 0.00397 0.00832 -0.00472 -0.00001 71 4YY 0.00067 -0.00203 -0.00484 0.00163 0.00000 72 4ZZ -0.00004 -0.00051 -0.00099 0.00126 0.00000 73 4XY 0.00027 -0.00082 -0.00608 0.00081 0.00000 74 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00079 75 4YZ 0.00000 0.00000 -0.00001 0.00000 -0.00029 76 8 H 1S 0.00378 -0.00865 -0.01055 0.00195 0.01299 77 2S 0.00094 -0.00414 -0.01004 -0.00453 -0.00249 78 3PX 0.00019 0.00001 0.00088 0.00066 0.00078 79 3PY 0.00006 -0.00018 0.00014 0.00012 0.00045 80 3PZ 0.00022 -0.00055 -0.00081 -0.00020 0.00041 81 9 H 1S 0.00378 -0.00865 -0.01055 -0.01224 0.00477 82 2S 0.00094 -0.00413 -0.01003 0.00441 0.00269 83 3PX 0.00019 0.00001 0.00088 -0.00100 -0.00018 84 3PY -0.00022 0.00057 0.00063 0.00045 -0.00039 85 3PZ 0.00005 -0.00012 -0.00053 0.00026 0.00008 86 10 H 1S -0.00759 0.01738 0.03251 0.00754 -0.01301 87 2S -0.00750 0.01903 0.04474 0.01537 -0.02651 88 3PX 0.00001 -0.00013 -0.00027 0.00010 -0.00018 89 3PY 0.00009 -0.00017 0.00011 -0.00017 -0.00030 90 3PZ -0.00016 0.00030 -0.00019 -0.00030 0.00017 91 11 H 1S 0.00378 -0.00865 -0.01055 0.00199 -0.01298 92 2S 0.00094 -0.00413 -0.01004 -0.00453 0.00248 93 3PX 0.00019 0.00001 0.00088 0.00066 -0.00078 94 3PY 0.00006 -0.00018 0.00014 0.00012 -0.00045 95 3PZ -0.00022 0.00055 0.00081 0.00020 0.00041 96 12 H 1S -0.00759 0.01738 0.03251 0.00749 0.01304 97 2S -0.00750 0.01903 0.04474 0.01527 0.02656 98 3PX 0.00001 -0.00013 -0.00027 0.00010 0.00018 99 3PY 0.00009 -0.00017 0.00011 -0.00018 0.00030 100 3PZ 0.00016 -0.00030 0.00019 0.00030 0.00017 101 13 H 1S 0.00378 -0.00865 -0.01055 -0.01222 -0.00481 102 2S 0.00094 -0.00414 -0.01003 0.00442 -0.00267 103 3PX 0.00019 0.00001 0.00088 -0.00100 0.00018 104 3PY -0.00022 0.00057 0.00063 0.00045 0.00039 105 3PZ -0.00005 0.00012 0.00053 -0.00026 0.00008 106 14 H 1S -0.00759 0.01738 0.03251 -0.01504 -0.00003 107 2S -0.00750 0.01903 0.04473 -0.03064 -0.00006 108 3PX 0.00001 -0.00013 -0.00027 -0.00021 0.00000 109 3PY -0.00019 0.00035 -0.00022 0.00034 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00035 111 15 H 1S 0.00378 -0.00865 -0.01055 0.01028 -0.00818 112 2S 0.00094 -0.00413 -0.01004 0.00010 0.00517 113 3PX 0.00019 0.00001 0.00088 0.00035 -0.00096 114 3PY 0.00016 -0.00039 -0.00077 0.00023 0.00013 115 3PZ -0.00016 0.00043 0.00028 -0.00051 0.00030 116 16 H 1S 0.00378 -0.00865 -0.01055 0.01025 0.00822 117 2S 0.00094 -0.00413 -0.01004 0.00012 -0.00517 118 3PX 0.00019 0.00001 0.00088 0.00034 0.00096 119 3PY 0.00016 -0.00038 -0.00077 0.00023 -0.00013 120 3PZ 0.00016 -0.00043 -0.00029 0.00051 0.00030 121 17 N 1S 0.00668 -0.01105 -0.05202 0.00000 0.00000 122 2S -0.00965 0.01516 0.11447 -0.00001 -0.00001 123 2PX 0.05757 -0.11690 -0.34225 0.00003 0.00002 124 2PY 0.00000 0.00001 0.00003 0.00214 0.00000 125 2PZ 0.00000 0.00001 0.00002 0.00000 0.00214 126 3S 0.00458 -0.01272 0.15517 -0.00002 -0.00001 127 3PX 0.02225 -0.04802 -0.20323 0.00002 0.00001 128 3PY 0.00000 0.00000 0.00002 0.01451 0.00000 129 3PZ 0.00000 0.00000 0.00001 0.00000 0.01451 130 4XX -0.00715 0.01273 0.00674 0.00000 0.00000 131 4YY 0.00276 -0.00537 -0.00675 0.00182 0.00001 132 4ZZ 0.00276 -0.00537 -0.00675 -0.00182 -0.00001 133 4XY 0.00000 0.00000 0.00000 -0.01384 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01384 135 4YZ 0.00000 0.00000 0.00000 0.00001 -0.00210 6 7 8 9 10 6 3S 0.29847 7 3PX -0.01280 0.02663 8 3PY 0.00000 0.00001 0.09349 9 3PZ 0.00000 0.00000 0.00000 0.09349 10 4XX -0.01222 0.00647 0.00000 0.00000 0.00265 11 4YY -0.00403 -0.00273 0.00747 0.00004 -0.00063 12 4ZZ -0.00403 -0.00273 -0.00747 -0.00004 -0.00063 13 4XY 0.00000 0.00000 -0.00441 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.00441 0.00000 15 4YZ 0.00000 0.00000 0.00005 -0.00862 0.00000 16 2 H 1S 0.11620 -0.02128 0.12031 0.00022 -0.00828 17 2S 0.03284 -0.01639 0.08811 0.00016 -0.00494 18 3PX 0.00217 0.00072 0.00286 0.00001 0.00016 19 3PY -0.00991 0.00118 -0.00265 -0.00001 0.00051 20 3PZ -0.00002 0.00000 -0.00001 0.00349 0.00000 21 3 H 1S 0.11620 -0.02130 -0.05996 -0.10430 -0.00828 22 2S 0.03284 -0.01640 -0.04391 -0.07638 -0.00494 23 3PX 0.00218 0.00072 -0.00143 -0.00248 0.00016 24 3PY 0.00494 -0.00059 0.00197 -0.00266 -0.00025 25 3PZ 0.00859 -0.00103 -0.00266 -0.00113 -0.00044 26 4 H 1S 0.11620 -0.02129 -0.06035 0.10408 -0.00828 27 2S 0.03284 -0.01640 -0.04419 0.07622 -0.00494 28 3PX 0.00218 0.00072 -0.00143 0.00248 0.00016 29 3PY 0.00497 -0.00059 0.00195 0.00267 -0.00025 30 3PZ -0.00857 0.00103 0.00267 -0.00111 0.00044 31 5 C 1S 0.01192 0.00381 0.00499 -0.00861 0.00023 32 2S -0.01698 -0.00541 -0.00788 0.01359 -0.00092 33 2PX 0.06599 0.02334 0.00374 -0.00646 0.00048 34 2PY 0.00234 0.00832 -0.01410 -0.01696 -0.00005 35 2PZ -0.00405 -0.01436 -0.01696 0.00532 0.00009 36 3S -0.01411 -0.00397 -0.01519 0.02620 -0.00320 37 3PX 0.02988 0.01160 0.00023 -0.00041 0.00119 38 3PY -0.00319 0.00224 -0.00994 -0.01148 0.00058 39 3PZ 0.00549 -0.00387 -0.01148 0.00320 -0.00100 40 4XX 0.00513 0.00329 0.00109 -0.00188 0.00043 41 4YY -0.00170 -0.00088 0.00002 0.00032 -0.00013 42 4ZZ -0.00285 -0.00215 -0.00056 0.00060 0.00001 43 4XY -0.00067 0.00057 0.00006 0.00006 0.00033 44 4XZ 0.00115 -0.00099 0.00006 -0.00002 -0.00057 45 4YZ 0.00116 0.00127 0.00016 -0.00052 -0.00013 46 6 C 1S 0.01192 0.00381 0.00496 0.00863 0.00023 47 2S -0.01698 -0.00541 -0.00783 -0.01362 -0.00092 48 2PX 0.06599 0.02334 0.00372 0.00647 0.00048 49 2PY 0.00233 0.00827 -0.01422 0.01689 -0.00005 50 2PZ 0.00406 0.01438 0.01689 0.00544 -0.00009 51 3S -0.01411 -0.00397 -0.01509 -0.02625 -0.00320 52 3PX 0.02988 0.01160 0.00023 0.00041 0.00119 53 3PY -0.00317 0.00223 -0.01003 0.01143 0.00058 54 3PZ -0.00551 0.00387 0.01143 0.00328 0.00100 55 4XX 0.00513 0.00329 0.00108 0.00188 0.00043 56 4YY -0.00169 -0.00087 0.00003 -0.00032 -0.00013 57 4ZZ -0.00285 -0.00215 -0.00056 -0.00060 0.00001 58 4XY -0.00066 0.00057 0.00006 -0.00006 0.00033 59 4XZ -0.00115 0.00099 -0.00006 -0.00002 0.00057 60 4YZ -0.00115 -0.00127 -0.00016 -0.00052 0.00013 61 7 C 1S 0.01192 0.00381 -0.00995 -0.00002 0.00023 62 2S -0.01698 -0.00541 0.01571 0.00003 -0.00092 63 2PX 0.06598 0.02334 -0.00747 -0.00002 0.00048 64 2PY -0.00469 -0.01659 0.01515 0.00007 0.00010 65 2PZ -0.00001 -0.00003 0.00007 -0.02393 0.00000 66 3S -0.01411 -0.00397 0.03028 0.00006 -0.00320 67 3PX 0.02988 0.01160 -0.00047 0.00000 0.00119 68 3PY 0.00635 -0.00447 0.00985 0.00005 -0.00116 69 3PZ 0.00001 -0.00001 0.00005 -0.01659 0.00000 70 4XX 0.00513 0.00329 -0.00217 0.00000 0.00043 71 4YY -0.00343 -0.00279 0.00106 0.00000 0.00007 72 4ZZ -0.00112 -0.00024 0.00000 0.00000 -0.00019 73 4XY 0.00133 -0.00114 -0.00005 0.00000 -0.00066 74 4XZ 0.00000 0.00000 0.00000 0.00009 0.00000 75 4YZ -0.00001 -0.00001 0.00000 -0.00024 0.00000 76 8 H 1S -0.01852 -0.00424 0.00675 0.00751 -0.00103 77 2S -0.01052 -0.00410 0.00184 -0.00091 -0.00088 78 3PX 0.00043 0.00046 0.00035 0.00048 0.00004 79 3PY -0.00051 0.00004 0.00005 0.00011 0.00000 80 3PZ -0.00108 -0.00038 0.00004 0.00039 -0.00003 81 9 H 1S -0.01852 -0.00425 -0.00987 -0.00212 -0.00103 82 2S -0.01052 -0.00410 -0.00012 -0.00205 -0.00088 83 3PX 0.00043 0.00046 -0.00059 -0.00007 0.00004 84 3PY 0.00118 0.00031 0.00037 -0.00014 0.00003 85 3PZ -0.00010 -0.00022 -0.00007 0.00007 -0.00001 86 10 H 1S 0.03878 0.01834 0.00131 -0.00227 0.00114 87 2S 0.03448 0.02015 0.00605 -0.01044 0.00231 88 3PX -0.00062 -0.00029 0.00018 -0.00031 0.00000 89 3PY -0.00039 0.00001 -0.00022 -0.00030 0.00000 90 3PZ 0.00068 -0.00002 -0.00030 0.00012 0.00000 91 11 H 1S -0.01852 -0.00425 0.00678 -0.00749 -0.00103 92 2S -0.01052 -0.00410 0.00183 0.00092 -0.00088 93 3PX 0.00043 0.00046 0.00035 -0.00048 0.00004 94 3PY -0.00051 0.00004 0.00006 -0.00011 0.00000 95 3PZ 0.00107 0.00038 -0.00004 0.00039 0.00003 96 12 H 1S 0.03878 0.01834 0.00130 0.00227 0.00114 97 2S 0.03448 0.02015 0.00601 0.01046 0.00231 98 3PX -0.00062 -0.00029 0.00018 0.00031 0.00000 99 3PY -0.00039 0.00001 -0.00022 0.00030 0.00000 100 3PZ -0.00068 0.00002 0.00030 0.00012 0.00000 101 13 H 1S -0.01852 -0.00425 -0.00988 0.00209 -0.00103 102 2S -0.01052 -0.00410 -0.00013 0.00205 -0.00088 103 3PX 0.00043 0.00046 -0.00059 0.00007 0.00004 104 3PY 0.00118 0.00031 0.00037 0.00014 0.00003 105 3PZ 0.00010 0.00023 0.00007 0.00007 0.00001 106 14 H 1S 0.03878 0.01834 -0.00262 -0.00001 0.00115 107 2S 0.03448 0.02015 -0.01207 -0.00002 0.00231 108 3PX -0.00062 -0.00029 -0.00035 0.00000 0.00000 109 3PY 0.00078 -0.00002 0.00029 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 -0.00039 0.00000 111 15 H 1S -0.01852 -0.00425 0.00313 -0.00960 -0.00103 112 2S -0.01052 -0.00410 -0.00171 -0.00113 -0.00088 113 3PX 0.00043 0.00046 0.00024 -0.00055 0.00004 114 3PY -0.00068 -0.00035 0.00024 -0.00015 -0.00003 115 3PZ 0.00098 0.00015 -0.00022 0.00020 0.00002 116 16 H 1S -0.01852 -0.00425 0.00310 0.00961 -0.00103 117 2S -0.01052 -0.00410 -0.00171 0.00113 -0.00088 118 3PX 0.00043 0.00046 0.00024 0.00055 0.00004 119 3PY -0.00067 -0.00035 0.00024 0.00015 -0.00003 120 3PZ -0.00098 -0.00015 0.00022 0.00021 -0.00002 121 17 N 1S 0.02244 -0.00198 0.00000 0.00000 -0.00777 122 2S -0.05582 0.00464 0.00000 0.00000 0.01803 123 2PX -0.05914 -0.10416 0.00001 0.00000 -0.02334 124 2PY 0.00000 0.00000 -0.01519 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.01519 0.00000 126 3S -0.09904 0.00869 0.00000 0.00000 0.02413 127 3PX -0.01143 -0.06090 0.00001 0.00000 -0.01428 128 3PY 0.00000 0.00000 -0.00296 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.00296 0.00000 130 4XX 0.01461 0.00329 0.00000 0.00000 0.00007 131 4YY -0.00463 -0.00189 0.00065 0.00000 -0.00056 132 4ZZ -0.00463 -0.00189 -0.00065 0.00000 -0.00056 133 4XY 0.00000 0.00000 -0.00701 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 -0.00701 0.00000 135 4YZ 0.00000 0.00000 0.00000 -0.00075 0.00000 11 12 13 14 15 11 4YY 0.00136 12 4ZZ 0.00007 0.00136 13 4XY -0.00042 0.00042 0.00060 14 4XZ 0.00000 0.00000 0.00000 0.00060 15 4YZ 0.00000 0.00000 0.00000 0.00048 0.00085 16 2 H 1S 0.00984 -0.01003 -0.00606 -0.00001 0.00004 17 2S 0.00866 -0.00635 -0.00515 -0.00001 0.00003 18 3PX 0.00007 -0.00040 -0.00014 0.00000 0.00000 19 3PY -0.00011 0.00032 0.00012 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 -0.00016 -0.00032 21 3 H 1S -0.00509 0.00490 0.00302 0.00525 0.00991 22 2S -0.00262 0.00493 0.00257 0.00447 0.00749 23 3PX -0.00029 -0.00005 0.00007 0.00012 0.00024 24 3PY 0.00011 -0.00021 -0.00009 0.00012 0.00025 25 3PZ -0.00030 0.00012 0.00012 0.00005 0.00010 26 4 H 1S -0.00503 0.00484 0.00304 -0.00524 -0.00995 27 2S -0.00258 0.00489 0.00258 -0.00446 -0.00752 28 3PX -0.00028 -0.00005 0.00007 -0.00012 -0.00024 29 3PY 0.00011 -0.00021 -0.00009 -0.00012 -0.00025 30 3PZ 0.00030 -0.00012 -0.00012 0.00005 0.00010 31 5 C 1S -0.00040 -0.00112 -0.00057 0.00099 0.00072 32 2S 0.00034 0.00201 0.00141 -0.00244 -0.00169 33 2PX 0.00000 -0.00302 -0.00298 0.00513 0.00304 34 2PY 0.00047 -0.00129 -0.00202 0.00346 0.00031 35 2PZ 0.00045 0.00096 0.00346 -0.00598 -0.00137 36 3S 0.00040 0.00339 0.00104 -0.00179 -0.00301 37 3PX -0.00054 -0.00178 -0.00105 0.00182 0.00125 38 3PY -0.00008 -0.00044 -0.00083 0.00099 0.00038 39 3PZ 0.00012 0.00077 0.00099 -0.00197 -0.00065 40 4XX -0.00023 -0.00050 -0.00019 0.00032 0.00028 41 4YY 0.00014 0.00004 -0.00031 -0.00008 -0.00010 42 4ZZ -0.00001 0.00024 0.00042 -0.00011 -0.00006 43 4XY -0.00020 -0.00008 0.00008 -0.00021 0.00001 44 4XZ 0.00023 0.00025 -0.00021 0.00032 0.00006 45 4YZ -0.00005 0.00000 -0.00002 0.00044 0.00009 46 6 C 1S -0.00040 -0.00112 -0.00057 -0.00099 -0.00072 47 2S 0.00033 0.00202 0.00140 0.00244 0.00168 48 2PX 0.00002 -0.00304 -0.00296 -0.00515 -0.00303 49 2PY 0.00047 -0.00129 -0.00199 -0.00344 -0.00029 50 2PZ -0.00044 -0.00098 -0.00344 -0.00600 -0.00136 51 3S 0.00038 0.00341 0.00103 0.00180 0.00300 52 3PX -0.00053 -0.00179 -0.00105 -0.00182 -0.00124 53 3PY -0.00008 -0.00044 -0.00083 -0.00098 -0.00038 54 3PZ -0.00012 -0.00078 -0.00098 -0.00197 -0.00065 55 4XX -0.00023 -0.00051 -0.00018 -0.00032 -0.00028 56 4YY 0.00014 0.00004 -0.00031 0.00007 0.00010 57 4ZZ -0.00001 0.00024 0.00042 0.00011 0.00006 58 4XY -0.00020 -0.00008 0.00008 0.00021 -0.00001 59 4XZ -0.00024 -0.00025 0.00021 0.00032 0.00006 60 4YZ 0.00005 0.00000 0.00002 0.00044 0.00009 61 7 C 1S -0.00148 -0.00004 0.00114 0.00000 0.00000 62 2S 0.00286 -0.00051 -0.00282 -0.00001 0.00001 63 2PX -0.00455 0.00152 0.00593 0.00001 -0.00001 64 2PY 0.00215 -0.00052 -0.00798 -0.00001 0.00001 65 2PZ 0.00001 0.00000 -0.00002 -0.00001 -0.00084 66 3S 0.00490 -0.00112 -0.00207 0.00000 0.00001 67 3PX -0.00240 0.00008 0.00210 0.00000 -0.00001 68 3PY 0.00127 -0.00023 -0.00254 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00026 0.00001 70 4XX -0.00064 -0.00009 0.00037 0.00000 0.00000 71 4YY 0.00026 -0.00001 -0.00050 0.00000 0.00000 72 4ZZ 0.00010 0.00006 0.00029 0.00000 0.00000 73 4XY 0.00024 0.00033 0.00044 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00004 0.00008 75 4YZ 0.00000 0.00000 0.00000 0.00041 0.00013 76 8 H 1S -0.00013 0.00172 0.00041 0.00064 -0.00047 77 2S -0.00025 0.00135 0.00049 0.00150 0.00045 78 3PX 0.00000 -0.00005 -0.00005 0.00005 0.00000 79 3PY 0.00001 0.00001 -0.00003 0.00003 -0.00004 80 3PZ -0.00001 0.00010 0.00007 -0.00008 -0.00004 81 9 H 1S 0.00092 0.00068 -0.00076 -0.00004 -0.00116 82 2S 0.00129 -0.00019 -0.00155 0.00032 -0.00057 83 3PX -0.00004 -0.00001 -0.00002 0.00007 0.00002 84 3PY -0.00003 -0.00006 -0.00003 0.00006 0.00007 85 3PZ 0.00004 -0.00001 0.00003 -0.00009 -0.00002 86 10 H 1S -0.00049 -0.00203 -0.00138 0.00238 0.00156 87 2S -0.00090 -0.00283 -0.00133 0.00230 0.00195 88 3PX 0.00000 0.00000 0.00001 -0.00003 -0.00001 89 3PY 0.00002 -0.00002 -0.00004 0.00004 0.00000 90 3PZ -0.00001 -0.00001 0.00004 -0.00009 -0.00002 91 11 H 1S -0.00013 0.00173 0.00041 -0.00064 0.00046 92 2S -0.00025 0.00135 0.00050 -0.00150 -0.00046 93 3PX 0.00000 -0.00005 -0.00005 -0.00005 0.00000 94 3PY 0.00001 0.00001 -0.00003 -0.00003 0.00004 95 3PZ 0.00001 -0.00010 -0.00007 -0.00009 -0.00004 96 12 H 1S -0.00048 -0.00204 -0.00137 -0.00239 -0.00155 97 2S -0.00089 -0.00284 -0.00132 -0.00230 -0.00194 98 3PX 0.00000 0.00000 0.00001 0.00003 0.00001 99 3PY 0.00002 -0.00002 -0.00004 -0.00004 0.00000 100 3PZ 0.00001 0.00001 -0.00004 -0.00009 -0.00002 101 13 H 1S 0.00091 0.00068 -0.00076 0.00003 0.00116 102 2S 0.00129 -0.00019 -0.00154 -0.00032 0.00058 103 3PX -0.00004 -0.00001 -0.00002 -0.00007 -0.00002 104 3PY -0.00003 -0.00006 -0.00003 -0.00006 -0.00007 105 3PZ -0.00004 0.00001 -0.00003 -0.00009 -0.00002 106 14 H 1S -0.00282 0.00029 0.00275 0.00001 -0.00001 107 2S -0.00381 0.00008 0.00265 0.00000 -0.00001 108 3PX 0.00001 -0.00001 -0.00003 0.00000 0.00000 109 3PY 0.00001 -0.00003 -0.00011 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00002 111 15 H 1S 0.00161 -0.00002 0.00035 -0.00068 -0.00069 112 2S 0.00062 0.00049 0.00105 -0.00118 -0.00103 113 3PX -0.00003 -0.00001 0.00007 0.00001 0.00003 114 3PY 0.00007 0.00000 -0.00011 -0.00002 -0.00004 115 3PZ -0.00008 0.00002 0.00002 -0.00001 0.00000 116 16 H 1S 0.00161 -0.00001 0.00035 0.00068 0.00070 117 2S 0.00061 0.00049 0.00105 0.00118 0.00103 118 3PX -0.00003 -0.00001 0.00007 -0.00001 -0.00003 119 3PY 0.00007 0.00000 -0.00011 0.00002 0.00004 120 3PZ 0.00008 -0.00002 -0.00002 -0.00001 0.00000 121 17 N 1S 0.00306 0.00306 0.00000 0.00000 0.00000 122 2S -0.00637 -0.00637 0.00000 0.00000 0.00000 123 2PX 0.01477 0.01477 0.00000 0.00000 0.00000 124 2PY -0.00245 0.00245 0.01454 0.00000 -0.00002 125 2PZ -0.00001 0.00001 0.00000 0.01454 0.00283 126 3S -0.00773 -0.00773 0.00000 0.00000 0.00000 127 3PX 0.00824 0.00824 0.00000 0.00000 0.00000 128 3PY -0.00085 0.00085 0.00822 0.00000 -0.00001 129 3PZ -0.00001 0.00000 0.00000 0.00822 0.00098 130 4XX -0.00051 -0.00051 0.00000 0.00000 0.00000 131 4YY 0.00062 0.00019 -0.00038 0.00000 0.00000 132 4ZZ 0.00019 0.00062 0.00038 0.00000 0.00000 133 4XY -0.00050 0.00050 0.00043 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00043 0.00057 135 4YZ 0.00000 0.00000 0.00000 0.00044 0.00028 16 17 18 19 20 16 2 H 1S 0.21394 17 2S 0.13969 0.10133 18 3PX 0.00421 0.00262 0.00015 19 3PY -0.00787 -0.00405 -0.00014 0.00044 20 3PZ -0.00001 -0.00001 0.00000 0.00000 0.00013 21 3 H 1S -0.02213 -0.03571 -0.00144 -0.00274 -0.00392 22 2S -0.03571 -0.03165 -0.00160 -0.00032 -0.00287 23 3PX -0.00144 -0.00160 0.00001 -0.00002 -0.00009 24 3PY 0.00476 0.00265 0.00009 -0.00024 -0.00010 25 3PZ 0.00043 -0.00115 -0.00003 -0.00024 -0.00004 26 4 H 1S -0.02213 -0.03571 -0.00144 -0.00275 0.00391 27 2S -0.03571 -0.03165 -0.00160 -0.00033 0.00287 28 3PX -0.00144 -0.00160 0.00001 -0.00002 0.00009 29 3PY 0.00476 0.00265 0.00009 -0.00024 0.00010 30 3PZ -0.00041 0.00116 0.00003 0.00024 -0.00004 31 5 C 1S 0.00378 0.00094 0.00008 -0.00026 0.00012 32 2S -0.00865 -0.00413 -0.00037 0.00043 0.00012 33 2PX 0.01319 0.00345 0.00044 -0.00059 -0.00013 34 2PY -0.00382 0.00920 0.00085 0.00073 -0.00083 35 2PZ -0.00976 -0.00556 -0.00058 0.00013 0.00025 36 3S -0.01852 -0.01052 -0.00078 0.00075 0.00065 37 3PX 0.00435 -0.00025 0.00030 -0.00031 0.00003 38 3PY -0.00682 0.00125 0.00024 0.00047 -0.00052 39 3PZ -0.00738 -0.00441 -0.00033 0.00011 0.00013 40 4XX 0.00112 -0.00013 0.00014 -0.00006 -0.00006 41 4YY 0.00051 0.00142 0.00001 0.00002 0.00001 42 4ZZ -0.00107 -0.00108 -0.00010 0.00000 0.00004 43 4XY -0.00099 -0.00118 0.00000 0.00001 0.00001 44 4XZ 0.00085 0.00089 -0.00007 -0.00002 0.00000 45 4YZ -0.00016 -0.00040 0.00003 0.00001 -0.00002 46 6 C 1S 0.00378 0.00094 0.00008 -0.00026 -0.00012 47 2S -0.00865 -0.00413 -0.00037 0.00043 -0.00011 48 2PX 0.01319 0.00345 0.00044 -0.00060 0.00013 49 2PY -0.00386 0.00917 0.00085 0.00072 0.00083 50 2PZ 0.00974 0.00559 0.00058 -0.00013 0.00025 51 3S -0.01852 -0.01052 -0.00078 0.00076 -0.00064 52 3PX 0.00435 -0.00025 0.00030 -0.00031 -0.00003 53 3PY -0.00685 0.00123 0.00024 0.00047 0.00052 54 3PZ 0.00736 0.00441 0.00033 -0.00011 0.00014 55 4XX 0.00112 -0.00013 0.00014 -0.00006 0.00006 56 4YY 0.00051 0.00142 0.00001 0.00002 -0.00001 57 4ZZ -0.00107 -0.00107 -0.00010 0.00000 -0.00004 58 4XY -0.00099 -0.00118 0.00000 0.00001 -0.00001 59 4XZ -0.00085 -0.00089 0.00007 0.00002 0.00000 60 4YZ 0.00017 0.00041 -0.00003 -0.00001 -0.00002 61 7 C 1S -0.00759 -0.00750 -0.00018 -0.00005 0.00000 62 2S 0.01738 0.01903 0.00037 -0.00001 0.00000 63 2PX -0.02501 -0.04380 0.00040 0.00003 0.00000 64 2PY 0.02564 0.03197 0.00002 -0.00033 0.00000 65 2PZ 0.00005 0.00006 0.00000 0.00000 -0.00035 66 3S 0.03878 0.03447 0.00095 -0.00033 0.00000 67 3PX -0.00858 -0.01809 0.00035 -0.00013 0.00000 68 3PY 0.01642 0.01497 0.00021 -0.00034 0.00000 69 3PZ 0.00003 0.00003 0.00000 0.00000 -0.00039 70 4XX -0.00387 -0.00458 0.00006 0.00004 0.00000 71 4YY 0.00220 0.00308 -0.00005 -0.00003 0.00000 72 4ZZ 0.00029 0.00008 -0.00002 -0.00001 0.00000 73 4XY 0.00071 -0.00016 -0.00007 -0.00005 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 75 4YZ 0.00000 0.00001 0.00000 0.00000 -0.00003 76 8 H 1S -0.00145 -0.00345 -0.00033 0.00000 0.00015 77 2S -0.00345 -0.00454 -0.00034 -0.00003 -0.00007 78 3PX 0.00023 0.00007 0.00001 0.00000 0.00002 79 3PY 0.00007 0.00022 0.00001 0.00001 0.00000 80 3PZ -0.00027 -0.00026 -0.00002 0.00001 0.00000 81 9 H 1S -0.00385 0.00768 0.00027 0.00062 -0.00037 82 2S 0.00768 0.01404 0.00042 0.00018 -0.00023 83 3PX -0.00068 -0.00041 0.00000 0.00003 -0.00001 84 3PY 0.00029 -0.00011 0.00000 -0.00003 0.00001 85 3PZ 0.00022 0.00028 0.00000 0.00000 0.00000 86 10 H 1S 0.00529 -0.00070 0.00042 -0.00024 -0.00015 87 2S 0.00727 0.00009 0.00069 -0.00028 -0.00038 88 3PX 0.00003 0.00006 0.00000 0.00000 0.00000 89 3PY -0.00004 0.00027 0.00001 0.00002 -0.00001 90 3PZ -0.00007 -0.00013 0.00000 -0.00001 0.00001 91 11 H 1S -0.00145 -0.00345 -0.00033 0.00000 -0.00015 92 2S -0.00345 -0.00454 -0.00034 -0.00003 0.00007 93 3PX 0.00023 0.00007 0.00001 0.00000 -0.00002 94 3PY 0.00007 0.00022 0.00001 0.00001 0.00000 95 3PZ 0.00027 0.00026 0.00002 -0.00001 0.00000 96 12 H 1S 0.00529 -0.00070 0.00042 -0.00024 0.00015 97 2S 0.00727 0.00009 0.00069 -0.00028 0.00038 98 3PX 0.00003 0.00006 0.00000 0.00000 0.00000 99 3PY -0.00004 0.00027 0.00001 0.00002 0.00001 100 3PZ 0.00007 0.00013 0.00000 0.00001 0.00001 101 13 H 1S -0.00385 0.00768 0.00027 0.00062 0.00037 102 2S 0.00768 0.01404 0.00042 0.00018 0.00023 103 3PX -0.00068 -0.00041 0.00000 0.00003 0.00001 104 3PY 0.00029 -0.00011 0.00000 -0.00003 -0.00001 105 3PZ -0.00021 -0.00028 0.00000 0.00000 0.00000 106 14 H 1S -0.01585 -0.02633 0.00051 0.00016 0.00000 107 2S -0.02633 -0.03199 0.00028 0.00040 0.00000 108 3PX -0.00002 0.00028 -0.00002 0.00000 0.00000 109 3PY 0.00053 0.00040 0.00001 -0.00002 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00529 0.00727 -0.00005 0.00002 -0.00008 112 2S -0.00070 0.00009 -0.00025 -0.00003 0.00017 113 3PX -0.00015 -0.00041 0.00002 0.00001 -0.00002 114 3PY 0.00039 0.00059 0.00000 0.00000 0.00000 115 3PZ -0.00028 -0.00043 0.00000 0.00000 0.00000 116 16 H 1S 0.00529 0.00727 -0.00005 0.00002 0.00008 117 2S -0.00070 0.00009 -0.00025 -0.00003 -0.00017 118 3PX -0.00015 -0.00041 0.00002 0.00001 0.00002 119 3PY 0.00039 0.00058 0.00000 0.00000 0.00000 120 3PZ 0.00028 0.00043 0.00000 0.00000 0.00000 121 17 N 1S 0.00746 0.00522 -0.00065 0.00001 0.00000 122 2S -0.01947 -0.01253 0.00109 0.00034 0.00000 123 2PX 0.03503 0.04992 -0.00452 -0.00022 0.00000 124 2PY -0.02495 -0.04046 -0.00036 -0.00004 0.00000 125 2PZ -0.00005 -0.00008 0.00000 0.00000 -0.00039 126 3S -0.03826 -0.02080 0.00109 0.00152 0.00000 127 3PX 0.02809 0.03061 -0.00250 -0.00081 0.00000 128 3PY -0.00650 -0.01732 0.00003 -0.00018 0.00000 129 3PZ -0.00001 -0.00003 0.00000 0.00000 -0.00003 130 4XX 0.00283 -0.00081 0.00018 -0.00032 0.00000 131 4YY 0.00155 0.00334 -0.00004 0.00010 0.00000 132 4ZZ -0.00219 -0.00147 -0.00017 0.00011 0.00000 133 4XY -0.00846 -0.00617 -0.00022 0.00018 0.00000 134 4XZ -0.00002 -0.00001 0.00000 0.00000 -0.00026 135 4YZ 0.00001 0.00001 0.00000 0.00000 -0.00002 21 22 23 24 25 21 3 H 1S 0.21393 22 2S 0.13968 0.10133 23 3PX 0.00421 0.00262 0.00015 24 3PY 0.00392 0.00202 0.00007 0.00021 25 3PZ 0.00682 0.00351 0.00012 0.00013 0.00037 26 4 H 1S -0.02213 -0.03571 -0.00144 -0.00203 0.00433 27 2S -0.03571 -0.03165 -0.00160 -0.00233 0.00171 28 3PX -0.00144 -0.00160 0.00001 -0.00007 0.00007 29 3PY -0.00201 -0.00232 -0.00007 0.00006 0.00007 30 3PZ -0.00434 -0.00172 -0.00007 -0.00007 -0.00034 31 5 C 1S 0.00378 0.00094 0.00008 0.00003 0.00028 32 2S -0.00865 -0.00413 -0.00037 -0.00031 -0.00032 33 2PX 0.01319 0.00345 0.00044 0.00041 0.00045 34 2PY 0.01036 0.00026 0.00008 0.00006 0.00051 35 2PZ -0.00153 -0.01074 -0.00103 -0.00045 0.00091 36 3S -0.01852 -0.01052 -0.00078 -0.00094 -0.00033 37 3PX 0.00435 -0.00024 0.00030 0.00013 0.00029 38 3PY 0.00980 0.00320 0.00017 0.00004 0.00036 39 3PZ 0.00226 -0.00327 -0.00037 -0.00028 0.00056 40 4XX 0.00112 -0.00013 0.00014 0.00008 0.00002 41 4YY -0.00080 -0.00076 -0.00005 -0.00002 0.00000 42 4ZZ 0.00024 0.00111 -0.00004 -0.00003 0.00001 43 4XY -0.00024 -0.00018 0.00006 -0.00001 -0.00002 44 4XZ 0.00128 0.00147 -0.00003 0.00002 0.00001 45 4YZ 0.00070 0.00104 0.00007 0.00001 -0.00003 46 6 C 1S -0.00759 -0.00750 -0.00018 0.00003 0.00005 47 2S 0.01738 0.01903 0.00037 0.00000 0.00001 48 2PX -0.02502 -0.04380 0.00040 -0.00001 -0.00003 49 2PY -0.01278 -0.01593 -0.00001 -0.00034 0.00001 50 2PZ -0.02222 -0.02771 -0.00002 0.00001 -0.00034 51 3S 0.03878 0.03447 0.00095 0.00016 0.00028 52 3PX -0.00859 -0.01810 0.00035 0.00006 0.00011 53 3PY -0.00818 -0.00746 -0.00010 -0.00038 0.00002 54 3PZ -0.01423 -0.01298 -0.00018 0.00002 -0.00036 55 4XX -0.00387 -0.00458 0.00006 -0.00002 -0.00004 56 4YY 0.00077 0.00082 -0.00003 0.00003 0.00001 57 4ZZ 0.00173 0.00233 -0.00004 0.00000 0.00004 58 4XY -0.00035 0.00008 0.00003 -0.00002 -0.00001 59 4XZ -0.00061 0.00014 0.00006 -0.00001 -0.00004 60 4YZ 0.00095 0.00150 -0.00001 0.00002 0.00000 61 7 C 1S 0.00378 0.00094 0.00008 0.00023 0.00016 62 2S -0.00865 -0.00413 -0.00037 -0.00012 -0.00043 63 2PX 0.01319 0.00345 0.00044 0.00019 0.00058 64 2PY -0.00654 -0.00941 -0.00093 0.00067 -0.00010 65 2PZ 0.00819 -0.00518 -0.00045 0.00086 0.00030 66 3S -0.01852 -0.01052 -0.00078 0.00018 -0.00098 67 3PX 0.00435 -0.00025 0.00030 0.00018 0.00026 68 3PY -0.00298 -0.00444 -0.00040 0.00040 -0.00007 69 3PZ 0.00960 0.00112 -0.00004 0.00056 0.00021 70 4XX 0.00112 -0.00013 0.00014 -0.00002 0.00008 71 4YY -0.00055 -0.00015 -0.00010 0.00004 -0.00002 72 4ZZ -0.00001 0.00049 0.00001 -0.00001 -0.00002 73 4XY 0.00123 0.00136 -0.00006 0.00001 0.00002 74 4XZ 0.00043 0.00058 0.00003 -0.00001 0.00000 75 4YZ 0.00087 0.00145 0.00004 -0.00001 -0.00001 76 8 H 1S -0.00384 0.00768 0.00027 0.00001 -0.00072 77 2S 0.00768 0.01404 0.00042 0.00011 -0.00027 78 3PX -0.00068 -0.00041 0.00000 -0.00001 -0.00003 79 3PY -0.00033 -0.00018 0.00000 0.00000 -0.00002 80 3PZ -0.00014 0.00024 0.00000 0.00000 -0.00002 81 9 H 1S -0.00145 -0.00345 -0.00033 -0.00013 0.00007 82 2S -0.00345 -0.00454 -0.00034 0.00008 -0.00001 83 3PX 0.00023 0.00007 0.00001 -0.00001 0.00001 84 3PY 0.00020 0.00012 0.00001 0.00001 0.00001 85 3PZ -0.00019 -0.00032 -0.00002 0.00000 0.00001 86 10 H 1S 0.00529 -0.00070 0.00042 0.00025 0.00013 87 2S 0.00727 0.00009 0.00069 0.00046 0.00005 88 3PX 0.00003 0.00006 0.00000 0.00000 0.00000 89 3PY 0.00009 -0.00003 0.00000 0.00000 0.00000 90 3PZ 0.00000 -0.00030 -0.00001 0.00000 0.00002 91 11 H 1S 0.00529 0.00727 -0.00005 0.00006 -0.00005 92 2S -0.00070 0.00009 -0.00025 -0.00014 0.00011 93 3PX -0.00015 -0.00041 0.00002 0.00001 -0.00002 94 3PY 0.00005 0.00008 0.00001 0.00000 -0.00001 95 3PZ -0.00048 -0.00072 0.00000 0.00000 0.00000 96 12 H 1S -0.01585 -0.02633 0.00051 -0.00008 -0.00014 97 2S -0.02633 -0.03199 0.00028 -0.00020 -0.00035 98 3PX -0.00002 0.00028 -0.00002 0.00000 0.00000 99 3PY -0.00027 -0.00020 0.00000 -0.00001 -0.00001 100 3PZ -0.00046 -0.00035 -0.00001 -0.00001 -0.00001 101 13 H 1S 0.00529 0.00727 -0.00005 -0.00007 0.00002 102 2S -0.00070 0.00009 -0.00025 0.00017 -0.00006 103 3PX -0.00015 -0.00041 0.00002 -0.00002 0.00000 104 3PY -0.00044 -0.00066 0.00000 0.00000 0.00000 105 3PZ -0.00020 -0.00029 0.00000 -0.00001 0.00000 106 14 H 1S 0.00529 -0.00070 0.00042 -0.00001 0.00028 107 2S 0.00727 0.00009 0.00069 -0.00019 0.00043 108 3PX 0.00003 0.00006 0.00000 0.00000 0.00000 109 3PY -0.00004 -0.00025 -0.00001 0.00002 0.00001 110 3PZ 0.00008 -0.00017 -0.00001 0.00001 0.00000 111 15 H 1S -0.00145 -0.00345 -0.00033 0.00013 -0.00008 112 2S -0.00345 -0.00454 -0.00034 -0.00005 0.00006 113 3PX 0.00023 0.00007 0.00001 0.00001 -0.00001 114 3PY -0.00027 -0.00034 -0.00003 0.00001 0.00000 115 3PZ 0.00008 -0.00006 0.00000 0.00001 0.00001 116 16 H 1S -0.00384 0.00768 0.00027 -0.00063 -0.00036 117 2S 0.00768 0.01404 0.00042 -0.00029 -0.00004 118 3PX -0.00068 -0.00041 0.00000 -0.00002 -0.00002 119 3PY 0.00004 0.00030 0.00000 -0.00001 -0.00001 120 3PZ -0.00035 -0.00004 0.00000 -0.00002 -0.00001 121 17 N 1S 0.00746 0.00522 -0.00065 0.00000 -0.00001 122 2S -0.01947 -0.01253 0.00109 -0.00017 -0.00029 123 2PX 0.03504 0.04993 -0.00452 0.00011 0.00019 124 2PY 0.01243 0.02016 0.00018 -0.00030 0.00015 125 2PZ 0.02162 0.03507 0.00031 0.00015 -0.00013 126 3S -0.03826 -0.02080 0.00109 -0.00076 -0.00132 127 3PX 0.02809 0.03061 -0.00250 0.00041 0.00071 128 3PY 0.00324 0.00863 -0.00002 -0.00007 -0.00006 129 3PZ 0.00563 0.01501 -0.00003 -0.00006 -0.00014 130 4XX 0.00283 -0.00081 0.00018 0.00016 0.00028 131 4YY -0.00127 -0.00027 -0.00014 -0.00004 -0.00010 132 4ZZ 0.00062 0.00215 -0.00007 -0.00006 -0.00008 133 4XY 0.00422 0.00308 0.00011 -0.00015 0.00019 134 4XZ 0.00733 0.00535 0.00019 0.00019 0.00007 135 4YZ 0.00186 0.00240 0.00007 0.00001 0.00000 26 27 28 29 30 26 4 H 1S 0.21393 27 2S 0.13968 0.10133 28 3PX 0.00421 0.00262 0.00015 29 3PY 0.00395 0.00203 0.00007 0.00021 30 3PZ -0.00681 -0.00350 -0.00012 -0.00014 0.00037 31 5 C 1S -0.00759 -0.00750 -0.00018 0.00003 -0.00005 32 2S 0.01738 0.01903 0.00037 0.00000 -0.00001 33 2PX -0.02502 -0.04380 0.00040 -0.00001 0.00003 34 2PY -0.01286 -0.01603 -0.00001 -0.00034 -0.00001 35 2PZ 0.02218 0.02765 0.00002 -0.00001 -0.00034 36 3S 0.03878 0.03447 0.00095 0.00016 -0.00028 37 3PX -0.00858 -0.01810 0.00035 0.00006 -0.00011 38 3PY -0.00824 -0.00751 -0.00010 -0.00038 -0.00002 39 3PZ 0.01420 0.01295 0.00018 -0.00002 -0.00036 40 4XX -0.00387 -0.00458 0.00006 -0.00002 0.00004 41 4YY 0.00077 0.00083 -0.00003 0.00003 -0.00001 42 4ZZ 0.00172 0.00232 -0.00004 0.00000 -0.00004 43 4XY -0.00035 0.00008 0.00003 -0.00002 0.00001 44 4XZ 0.00061 -0.00014 -0.00006 0.00001 -0.00004 45 4YZ -0.00096 -0.00150 0.00001 -0.00002 0.00000 46 6 C 1S 0.00378 0.00094 0.00008 0.00003 -0.00028 47 2S -0.00865 -0.00413 -0.00037 -0.00032 0.00032 48 2PX 0.01319 0.00345 0.00044 0.00041 -0.00045 49 2PY 0.01036 0.00022 0.00008 0.00006 -0.00051 50 2PZ 0.00157 0.01074 0.00103 0.00045 0.00091 51 3S -0.01852 -0.01052 -0.00078 -0.00094 0.00033 52 3PX 0.00435 -0.00024 0.00030 0.00013 -0.00029 53 3PY 0.00981 0.00319 0.00016 0.00004 -0.00036 54 3PZ -0.00222 0.00328 0.00037 0.00028 0.00056 55 4XX 0.00112 -0.00013 0.00014 0.00008 -0.00002 56 4YY -0.00080 -0.00076 -0.00005 -0.00002 0.00000 57 4ZZ 0.00024 0.00110 -0.00004 -0.00003 -0.00001 58 4XY -0.00024 -0.00018 0.00006 -0.00001 0.00002 59 4XZ -0.00128 -0.00147 0.00003 -0.00002 0.00001 60 4YZ -0.00070 -0.00105 -0.00007 -0.00001 -0.00003 61 7 C 1S 0.00378 0.00094 0.00008 0.00023 -0.00016 62 2S -0.00865 -0.00413 -0.00037 -0.00012 0.00043 63 2PX 0.01319 0.00345 0.00044 0.00019 -0.00058 64 2PY -0.00651 -0.00943 -0.00093 0.00068 0.00010 65 2PZ -0.00821 0.00515 0.00044 -0.00086 0.00030 66 3S -0.01852 -0.01052 -0.00078 0.00018 0.00098 67 3PX 0.00435 -0.00025 0.00030 0.00018 -0.00026 68 3PY -0.00295 -0.00443 -0.00040 0.00040 0.00007 69 3PZ -0.00961 -0.00114 0.00004 -0.00056 0.00020 70 4XX 0.00112 -0.00013 0.00014 -0.00002 -0.00008 71 4YY -0.00055 -0.00014 -0.00010 0.00004 0.00002 72 4ZZ -0.00002 0.00049 0.00000 -0.00001 0.00002 73 4XY 0.00123 0.00136 -0.00006 0.00001 -0.00002 74 4XZ -0.00043 -0.00057 -0.00004 0.00001 0.00000 75 4YZ -0.00087 -0.00145 -0.00004 0.00001 -0.00001 76 8 H 1S 0.00529 0.00727 -0.00005 0.00006 0.00005 77 2S -0.00070 0.00009 -0.00025 -0.00014 -0.00011 78 3PX -0.00015 -0.00041 0.00002 0.00001 0.00002 79 3PY 0.00005 0.00008 0.00001 0.00000 0.00001 80 3PZ 0.00048 0.00072 0.00000 0.00000 0.00000 81 9 H 1S 0.00529 0.00727 -0.00005 -0.00007 -0.00002 82 2S -0.00070 0.00009 -0.00025 0.00017 0.00006 83 3PX -0.00015 -0.00041 0.00002 -0.00002 0.00000 84 3PY -0.00044 -0.00066 0.00000 0.00000 0.00000 85 3PZ 0.00019 0.00029 0.00000 0.00001 0.00000 86 10 H 1S -0.01585 -0.02633 0.00051 -0.00008 0.00013 87 2S -0.02633 -0.03199 0.00028 -0.00020 0.00034 88 3PX -0.00002 0.00028 -0.00002 0.00000 0.00000 89 3PY -0.00027 -0.00020 0.00000 -0.00001 0.00001 90 3PZ 0.00046 0.00034 0.00001 0.00001 -0.00001 91 11 H 1S -0.00384 0.00768 0.00027 0.00001 0.00072 92 2S 0.00768 0.01404 0.00042 0.00011 0.00027 93 3PX -0.00068 -0.00041 0.00000 -0.00001 0.00003 94 3PY -0.00033 -0.00018 0.00000 0.00000 0.00002 95 3PZ 0.00014 -0.00024 0.00000 0.00000 -0.00002 96 12 H 1S 0.00529 -0.00070 0.00042 0.00025 -0.00013 97 2S 0.00727 0.00009 0.00069 0.00046 -0.00005 98 3PX 0.00003 0.00006 0.00000 0.00000 0.00000 99 3PY 0.00009 -0.00003 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00030 0.00001 0.00000 0.00002 101 13 H 1S -0.00145 -0.00345 -0.00033 -0.00013 -0.00007 102 2S -0.00345 -0.00454 -0.00034 0.00008 0.00001 103 3PX 0.00023 0.00007 0.00001 -0.00001 -0.00001 104 3PY 0.00020 0.00012 0.00001 0.00001 -0.00001 105 3PZ 0.00019 0.00032 0.00002 0.00000 0.00001 106 14 H 1S 0.00529 -0.00070 0.00042 -0.00001 -0.00028 107 2S 0.00727 0.00009 0.00069 -0.00019 -0.00043 108 3PX 0.00003 0.00006 0.00000 0.00000 0.00000 109 3PY -0.00004 -0.00025 -0.00001 0.00002 -0.00001 110 3PZ -0.00008 0.00017 0.00001 -0.00001 0.00000 111 15 H 1S -0.00384 0.00768 0.00027 -0.00063 0.00035 112 2S 0.00768 0.01404 0.00042 -0.00029 0.00004 113 3PX -0.00068 -0.00041 0.00000 -0.00002 0.00002 114 3PY 0.00004 0.00030 0.00000 -0.00001 0.00001 115 3PZ 0.00036 0.00004 0.00000 0.00002 -0.00001 116 16 H 1S -0.00145 -0.00345 -0.00033 0.00013 0.00008 117 2S -0.00345 -0.00454 -0.00034 -0.00005 -0.00006 118 3PX 0.00023 0.00007 0.00001 0.00001 0.00001 119 3PY -0.00027 -0.00034 -0.00003 0.00001 0.00000 120 3PZ -0.00008 0.00006 0.00000 -0.00001 0.00001 121 17 N 1S 0.00746 0.00522 -0.00065 0.00000 0.00001 122 2S -0.01947 -0.01253 0.00109 -0.00017 0.00029 123 2PX 0.03503 0.04992 -0.00452 0.00011 -0.00019 124 2PY 0.01251 0.02029 0.00018 -0.00030 -0.00015 125 2PZ -0.02158 -0.03500 -0.00031 -0.00015 -0.00013 126 3S -0.03825 -0.02080 0.00109 -0.00076 0.00132 127 3PX 0.02809 0.03061 -0.00250 0.00041 -0.00070 128 3PY 0.00326 0.00868 -0.00002 -0.00007 0.00006 129 3PZ -0.00563 -0.01498 0.00003 0.00006 -0.00014 130 4XX 0.00283 -0.00081 0.00018 0.00016 -0.00028 131 4YY -0.00125 -0.00026 -0.00014 -0.00004 0.00010 132 4ZZ 0.00060 0.00213 -0.00007 -0.00006 0.00008 133 4XY 0.00424 0.00310 0.00011 -0.00015 -0.00019 134 4XZ -0.00732 -0.00534 -0.00019 -0.00019 0.00007 135 4YZ -0.00187 -0.00241 -0.00007 -0.00001 0.00000 31 32 33 34 35 31 5 C 1S 2.05256 32 2S -0.05908 0.31571 33 2PX -0.00571 0.00941 0.42313 34 2PY -0.00810 0.01335 -0.02158 0.40771 35 2PZ 0.01397 -0.02303 0.03722 0.05282 0.34724 36 3S -0.17760 0.28730 0.02488 0.03530 -0.06088 37 3PX -0.00056 0.00240 0.18808 -0.01838 0.03170 38 3PY -0.00080 0.00341 -0.01838 0.17496 0.04498 39 3PZ 0.00138 -0.00588 0.03170 0.04498 0.12346 40 4XX -0.01404 -0.00779 0.02035 -0.00025 0.00043 41 4YY -0.01403 -0.00788 -0.01149 0.01276 -0.00007 42 4ZZ -0.01400 -0.00820 -0.01053 -0.01489 0.00375 43 4XY 0.00001 -0.00013 -0.00174 -0.01429 -0.00097 44 4XZ -0.00002 0.00023 0.00298 -0.00097 -0.01318 45 4YZ -0.00003 0.00033 -0.00097 0.00241 -0.01864 46 6 C 1S -0.00341 0.00556 0.00193 0.00270 0.01170 47 2S 0.00556 -0.01314 -0.00454 -0.00637 -0.02702 48 2PX 0.00193 -0.00454 -0.01881 0.00728 0.00325 49 2PY 0.00275 -0.00647 0.00729 -0.01366 0.00445 50 2PZ -0.01169 0.02700 -0.00322 -0.00470 0.05485 51 3S 0.01192 -0.01698 -0.01979 -0.02788 -0.05663 52 3PX 0.00342 -0.00560 -0.01377 0.01436 0.00258 53 3PY 0.00486 -0.00795 0.01437 -0.00362 0.00353 54 3PZ -0.00885 0.01347 -0.00269 -0.00392 0.03195 55 4XX -0.00002 -0.00057 0.00086 0.00024 -0.00254 56 4YY 0.00000 -0.00063 0.00060 0.00183 -0.00351 57 4ZZ -0.00127 0.00263 -0.00143 -0.00204 0.00913 58 4XY 0.00003 -0.00010 0.00127 0.00140 -0.00162 59 4XZ 0.00076 -0.00173 -0.00019 0.00041 -0.00348 60 4YZ 0.00107 -0.00245 0.00040 0.00010 -0.00495 61 7 C 1S -0.00341 0.00556 0.00193 -0.01149 0.00346 62 2S 0.00556 -0.01313 -0.00454 0.02662 -0.00789 63 2PX 0.00193 -0.00454 -0.01881 -0.00643 -0.00470 64 2PY 0.00878 -0.02021 -0.00082 0.03783 -0.03417 65 2PZ -0.00819 0.01903 -0.00793 -0.02502 0.00336 66 3S 0.01192 -0.01697 -0.01978 0.06300 -0.00393 67 3PX 0.00342 -0.00560 -0.01377 -0.00936 -0.01118 68 3PY 0.00526 -0.00774 -0.00480 0.02301 -0.01915 69 3PZ -0.00861 0.01359 -0.01381 -0.01171 0.00533 70 4XX -0.00002 -0.00057 0.00086 0.00208 -0.00147 71 4YY -0.00015 -0.00001 -0.00063 -0.00151 0.00202 72 4ZZ -0.00111 0.00201 -0.00020 -0.00327 0.00094 73 4XY -0.00067 0.00155 -0.00046 -0.00280 0.00281 74 4XZ 0.00035 -0.00077 -0.00120 0.00079 0.00072 75 4YZ 0.00117 -0.00286 0.00121 0.00666 -0.00609 76 8 H 1S -0.05842 0.11410 -0.09774 -0.13777 -0.21367 77 2S -0.01082 0.03057 -0.07216 -0.10171 -0.15560 78 3PX -0.00213 0.00381 0.00569 -0.00264 -0.00267 79 3PY -0.00300 0.00537 -0.00263 0.00385 -0.00375 80 3PZ -0.00438 0.00822 -0.00387 -0.00545 -0.00517 81 9 H 1S -0.05842 0.11410 -0.09769 0.25390 0.01345 82 2S -0.01082 0.03057 -0.07212 0.18559 0.01100 83 3PX -0.00213 0.00381 0.00570 0.00362 0.00096 84 3PY 0.00529 -0.00980 0.00466 -0.00691 0.00071 85 3PZ 0.00043 -0.00058 0.00036 0.00241 0.00558 86 10 H 1S -0.05842 0.11410 0.27196 -0.00753 0.01292 87 2S -0.01082 0.03057 0.19903 -0.00618 0.01061 88 3PX 0.00570 -0.01051 -0.00811 -0.00022 0.00037 89 3PY -0.00024 0.00033 -0.00126 0.00690 0.00115 90 3PZ 0.00042 -0.00056 0.00217 0.00115 0.00558 91 11 H 1S -0.00759 0.01738 -0.00374 -0.00536 0.03522 92 2S -0.00750 0.01903 -0.00047 -0.00076 0.05421 93 3PX 0.00009 -0.00012 -0.00025 0.00013 0.00021 94 3PY 0.00012 -0.00017 0.00013 -0.00016 0.00029 95 3PZ 0.00012 -0.00031 0.00020 0.00029 0.00014 96 12 H 1S 0.00378 -0.00864 -0.00802 0.00289 -0.01453 97 2S 0.00094 -0.00413 0.00751 0.00169 -0.00825 98 3PX -0.00027 0.00053 0.00061 -0.00001 0.00062 99 3PY -0.00010 0.00000 0.00019 -0.00007 -0.00004 100 3PZ 0.00006 0.00023 -0.00116 -0.00015 0.00087 101 13 H 1S 0.00378 -0.00865 0.00537 -0.00658 -0.01455 102 2S 0.00094 -0.00413 -0.00093 0.00765 -0.00824 103 3PX 0.00000 -0.00017 -0.00005 -0.00005 -0.00025 104 3PY -0.00029 0.00050 -0.00024 0.00060 0.00057 105 3PZ 0.00006 0.00023 0.00024 -0.00115 0.00086 106 14 H 1S 0.00377 -0.00864 -0.00802 0.01117 -0.00973 107 2S 0.00094 -0.00413 0.00751 0.00632 -0.00557 108 3PX -0.00027 0.00053 0.00061 -0.00053 0.00031 109 3PY -0.00001 -0.00020 0.00091 0.00055 -0.00051 110 3PZ 0.00012 0.00011 -0.00074 -0.00040 0.00025 111 15 H 1S -0.00759 0.01738 -0.00375 -0.02790 0.02215 112 2S -0.00750 0.01903 -0.00047 -0.04667 0.02760 113 3PX 0.00009 -0.00012 -0.00025 -0.00025 -0.00001 114 3PY -0.00016 0.00035 -0.00024 0.00031 0.00001 115 3PZ -0.00005 -0.00001 -0.00001 0.00002 -0.00034 116 16 H 1S 0.00378 -0.00865 0.00537 0.01589 -0.00152 117 2S 0.00094 -0.00413 -0.00093 0.00335 -0.01074 118 3PX 0.00000 -0.00017 -0.00005 0.00024 -0.00008 119 3PY 0.00009 -0.00045 -0.00009 0.00055 -0.00112 120 3PZ 0.00028 -0.00032 0.00033 0.00059 0.00091 121 17 N 1S 0.00668 -0.01105 0.01734 0.02460 -0.04243 122 2S -0.00965 0.01517 -0.03815 -0.05414 0.09337 123 2PX -0.01919 0.03896 -0.03612 -0.05429 0.09363 124 2PY -0.02723 0.05528 -0.05428 -0.07488 0.13284 125 2PZ 0.04696 -0.09535 0.09362 0.13285 -0.22697 126 3S 0.00459 -0.01273 -0.05171 -0.07339 0.12656 127 3PX -0.00741 0.01600 -0.00968 -0.03432 0.05919 128 3PY -0.01052 0.02271 -0.03432 -0.03419 0.08399 129 3PZ 0.01814 -0.03916 0.05919 0.08399 -0.13035 130 4XX 0.00166 -0.00336 0.01038 0.00095 -0.00164 131 4YY 0.00054 -0.00132 -0.00178 0.01124 0.00122 132 4ZZ -0.00383 0.00667 -0.00635 -0.00900 -0.00508 133 4XY -0.00180 0.00330 0.00396 -0.00004 0.00461 134 4XZ 0.00311 -0.00568 -0.00683 0.00461 -0.00531 135 4YZ 0.00441 -0.00806 0.00461 -0.00353 -0.00753 36 37 38 39 40 36 3S 0.29847 37 3PX 0.00427 0.08606 38 3PY 0.00606 -0.01054 0.07853 39 3PZ -0.01044 0.01818 0.02579 0.04901 40 4XX -0.00494 0.00909 -0.00071 0.00121 0.00156 41 4YY -0.00586 -0.00542 0.00589 0.00038 -0.00029 42 4ZZ -0.00948 -0.00401 -0.00567 -0.00077 -0.00041 43 4XY -0.00149 -0.00022 -0.00584 -0.00142 -0.00002 44 4XZ 0.00257 0.00037 -0.00142 -0.00421 0.00004 45 4YZ 0.00365 -0.00142 -0.00059 -0.00595 0.00012 46 6 C 1S 0.01192 0.00342 0.00483 0.00886 -0.00002 47 2S -0.01698 -0.00561 -0.00790 -0.01350 -0.00057 48 2PX -0.01979 -0.01377 0.01436 0.00275 0.00086 49 2PY -0.02809 0.01437 -0.00362 0.00378 0.00023 50 2PZ 0.05653 -0.00252 -0.00367 0.03195 0.00254 51 3S -0.01411 -0.01295 -0.01828 -0.02076 -0.00057 52 3PX -0.01295 -0.00836 0.01164 0.00118 0.00035 53 3PY -0.01836 0.01165 -0.00013 0.00160 0.00029 54 3PZ 0.02069 -0.00113 -0.00166 0.01335 0.00058 55 4XX -0.00057 0.00035 0.00029 -0.00058 0.00034 56 4YY -0.00002 0.00033 0.00066 -0.00095 -0.00004 57 4ZZ 0.00118 -0.00024 -0.00034 0.00239 -0.00032 58 4XY 0.00089 0.00032 0.00037 -0.00062 0.00012 59 4XZ -0.00294 0.00022 0.00001 -0.00198 0.00004 60 4YZ -0.00417 0.00001 0.00024 -0.00280 -0.00017 61 7 C 1S 0.01192 0.00342 -0.01009 0.00022 -0.00002 62 2S -0.01697 -0.00560 0.01564 0.00015 -0.00057 63 2PX -0.01979 -0.01377 -0.00951 -0.01110 0.00086 64 2PY -0.03510 -0.00495 0.02322 -0.01903 -0.00232 65 2PZ 0.05246 -0.01372 -0.01158 0.00512 0.00106 66 3S -0.01411 -0.01295 0.02710 0.00555 -0.00057 67 3PX -0.01295 -0.00836 -0.00680 -0.00952 0.00035 68 3PY -0.00884 -0.00480 0.01000 -0.00745 -0.00065 69 3PZ 0.02621 -0.01067 -0.00419 0.00322 0.00004 70 4XX -0.00057 0.00035 0.00036 -0.00054 0.00034 71 4YY -0.00223 -0.00009 0.00041 -0.00033 -0.00038 72 4ZZ 0.00339 0.00018 -0.00182 0.00077 0.00002 73 4XY 0.00211 -0.00035 -0.00166 0.00117 -0.00010 74 4XZ -0.00223 -0.00016 0.00054 0.00005 -0.00009 75 4YZ -0.00271 0.00029 0.00237 -0.00207 0.00005 76 8 H 1S 0.11620 -0.04963 -0.07000 -0.08697 -0.00707 77 2S 0.03284 -0.03608 -0.05088 -0.06435 -0.00426 78 3PX 0.00395 0.00245 -0.00147 -0.00083 0.00020 79 3PY 0.00556 -0.00147 0.00142 -0.00116 -0.00022 80 3PZ 0.00751 -0.00179 -0.00252 -0.00232 -0.00038 81 9 H 1S 0.11620 -0.04961 0.11027 0.01756 -0.00707 82 2S 0.03284 -0.03606 0.08113 0.01220 -0.00426 83 3PX 0.00394 0.00246 0.00145 0.00086 0.00020 84 3PY -0.00928 0.00228 -0.00298 0.00000 0.00044 85 3PZ -0.00110 0.00038 0.00136 0.00209 0.00000 86 10 H 1S 0.11620 0.12053 -0.01006 0.01732 0.01112 87 2S 0.03284 0.08853 -0.00698 0.01203 0.00996 88 3PX -0.01006 -0.00355 0.00016 -0.00028 -0.00015 89 3PY 0.00063 -0.00068 0.00302 0.00081 -0.00006 90 3PZ -0.00108 0.00117 0.00081 0.00209 0.00010 91 11 H 1S 0.03878 -0.00488 -0.00693 0.01648 0.00044 92 2S 0.03448 -0.00103 -0.00150 0.02342 0.00018 93 3PX -0.00016 -0.00029 0.00015 0.00010 0.00005 94 3PY -0.00023 0.00015 -0.00018 0.00014 0.00002 95 3PZ -0.00096 0.00029 0.00041 0.00008 0.00002 96 12 H 1S -0.01852 -0.00790 0.00548 -0.00525 0.00111 97 2S -0.01052 0.00125 0.00373 -0.00235 0.00189 98 3PX 0.00097 0.00047 -0.00006 0.00033 0.00000 99 3PY -0.00032 0.00029 -0.00001 0.00003 -0.00001 100 3PZ 0.00074 -0.00051 -0.00010 0.00044 -0.00002 101 13 H 1S -0.01852 0.00779 -0.00561 -0.00528 -0.00046 102 2S -0.01052 0.00310 0.00242 -0.00236 -0.00059 103 3PX -0.00062 -0.00002 0.00011 -0.00008 0.00002 104 3PY 0.00081 -0.00023 0.00049 0.00032 0.00002 105 3PZ 0.00074 0.00008 -0.00051 0.00044 0.00006 106 14 H 1S -0.01852 -0.00790 0.00184 -0.00737 0.00111 107 2S -0.01052 0.00125 0.00019 -0.00441 0.00189 108 3PX 0.00097 0.00047 -0.00025 0.00021 0.00000 109 3PY -0.00049 0.00030 0.00029 -0.00027 0.00002 110 3PZ 0.00064 -0.00050 -0.00015 0.00013 0.00000 111 15 H 1S 0.03878 -0.00488 -0.01086 0.01420 0.00044 112 2S 0.03448 -0.00103 -0.01958 0.01293 0.00018 113 3PX -0.00016 -0.00029 -0.00016 -0.00008 0.00005 114 3PY 0.00095 -0.00033 0.00025 0.00016 -0.00003 115 3PZ -0.00028 0.00002 -0.00011 -0.00036 -0.00001 116 16 H 1S -0.01852 0.00779 0.00737 0.00225 -0.00046 117 2S -0.01052 0.00310 0.00084 -0.00328 -0.00059 118 3PX -0.00062 -0.00002 0.00002 -0.00014 0.00002 119 3PY -0.00105 0.00005 0.00036 -0.00044 -0.00006 120 3PZ -0.00033 0.00024 0.00039 0.00056 0.00001 121 17 N 1S 0.02244 0.00066 0.00094 -0.00161 0.00186 122 2S -0.05582 -0.00155 -0.00220 0.00379 -0.00366 123 2PX 0.01971 -0.02508 -0.01402 0.02419 -0.01303 124 2PY 0.02796 -0.01402 -0.03509 0.03431 -0.00330 125 2PZ -0.04823 0.02418 0.03431 -0.07438 0.00569 126 3S -0.09904 -0.00289 -0.00411 0.00708 -0.00419 127 3PX 0.00381 -0.00940 -0.00913 0.01575 -0.00684 128 3PY 0.00540 -0.00913 -0.01592 0.02235 -0.00184 129 3PZ -0.00932 0.01575 0.02235 -0.04150 0.00317 130 4XX -0.00250 0.00458 -0.00011 0.00020 0.00093 131 4YY -0.00033 -0.00110 0.00504 0.00158 -0.00024 132 4ZZ 0.00817 -0.00332 -0.00470 -0.00217 -0.00054 133 4XY 0.00350 0.00215 0.00034 0.00223 0.00006 134 4XZ -0.00604 -0.00371 0.00223 -0.00222 -0.00010 135 4YZ -0.00857 0.00223 -0.00212 -0.00314 0.00030 41 42 43 44 45 41 4YY 0.00130 42 4ZZ -0.00008 0.00167 43 4XY -0.00041 0.00054 0.00060 44 4XZ 0.00002 -0.00025 -0.00013 0.00075 45 4YZ -0.00002 -0.00036 -0.00016 0.00073 0.00127 46 6 C 1S 0.00001 -0.00127 0.00004 -0.00076 -0.00107 47 2S -0.00064 0.00264 -0.00011 0.00173 0.00244 48 2PX 0.00060 -0.00143 0.00127 0.00020 -0.00039 49 2PY 0.00182 -0.00200 0.00139 -0.00039 -0.00007 50 2PZ 0.00355 -0.00917 0.00163 -0.00348 -0.00490 51 3S -0.00005 0.00120 0.00088 0.00295 0.00416 52 3PX 0.00033 -0.00024 0.00032 -0.00022 -0.00001 53 3PY 0.00066 -0.00033 0.00036 0.00000 -0.00022 54 3PZ 0.00097 -0.00241 0.00063 -0.00197 -0.00278 55 4XX -0.00004 -0.00032 0.00012 -0.00004 0.00017 56 4YY 0.00036 -0.00031 -0.00010 0.00021 0.00006 57 4ZZ -0.00031 0.00061 0.00002 -0.00038 -0.00054 58 4XY -0.00010 0.00002 -0.00006 0.00000 0.00010 59 4XZ -0.00021 0.00038 -0.00001 0.00000 0.00030 60 4YZ -0.00006 0.00054 -0.00010 0.00030 0.00021 61 7 C 1S -0.00175 0.00049 0.00064 -0.00041 0.00010 62 2S 0.00365 -0.00165 -0.00145 0.00095 -0.00040 63 2PX -0.00122 0.00039 -0.00080 -0.00100 0.00081 64 2PY 0.00896 -0.00399 -0.00174 0.00343 -0.00427 65 2PZ -0.00385 0.00122 0.00141 -0.00035 0.00029 66 3S 0.00400 -0.00285 -0.00299 0.00070 0.00149 67 3PX -0.00011 0.00019 0.00004 -0.00039 0.00028 68 3PY 0.00330 -0.00222 -0.00113 0.00148 -0.00043 69 3PZ -0.00159 0.00060 0.00085 -0.00048 -0.00020 70 4XX -0.00012 -0.00024 -0.00002 -0.00013 0.00023 71 4YY 0.00037 0.00023 0.00006 0.00007 -0.00060 72 4ZZ -0.00049 0.00024 0.00013 -0.00009 0.00024 73 4XY -0.00043 0.00032 -0.00001 -0.00003 0.00013 74 4XZ 0.00017 -0.00002 -0.00002 -0.00004 -0.00007 75 4YZ 0.00024 -0.00012 -0.00033 0.00031 0.00045 76 8 H 1S -0.00414 0.00274 0.00482 0.00687 0.00969 77 2S -0.00220 0.00382 0.00341 0.00528 0.00744 78 3PX -0.00030 -0.00018 0.00006 0.00014 0.00012 79 3PY 0.00008 -0.00025 -0.00013 0.00012 0.00022 80 3PZ -0.00025 0.00008 0.00021 0.00012 0.00017 81 9 H 1S 0.00827 -0.00968 -0.00835 -0.00077 0.00148 82 2S 0.00789 -0.00626 -0.00627 -0.00034 0.00077 83 3PX -0.00012 -0.00036 -0.00015 0.00002 0.00000 84 3PY -0.00011 0.00034 0.00021 0.00003 -0.00007 85 3PZ 0.00007 0.00000 -0.00007 -0.00021 -0.00028 86 10 H 1S -0.00991 -0.00968 -0.00094 0.00161 -0.00023 87 2S -0.00632 -0.00626 -0.00047 0.00080 -0.00006 88 3PX 0.00044 0.00044 0.00004 -0.00007 -0.00001 89 3PY 0.00024 -0.00022 -0.00023 -0.00003 0.00002 90 3PZ -0.00003 0.00000 -0.00003 -0.00019 -0.00029 91 11 H 1S 0.00061 -0.00243 0.00025 -0.00177 -0.00250 92 2S 0.00030 -0.00191 0.00018 -0.00244 -0.00344 93 3PX 0.00001 -0.00005 0.00002 -0.00002 -0.00002 94 3PY 0.00006 -0.00007 0.00002 -0.00002 -0.00003 95 3PZ 0.00002 -0.00003 0.00001 -0.00001 -0.00001 96 12 H 1S -0.00012 -0.00044 0.00088 0.00064 0.00116 97 2S -0.00043 -0.00124 0.00077 -0.00003 0.00059 98 3PX 0.00000 -0.00006 -0.00002 -0.00004 -0.00006 99 3PY 0.00004 -0.00003 0.00001 0.00000 0.00000 100 3PZ 0.00008 -0.00009 0.00003 -0.00007 -0.00008 101 13 H 1S 0.00145 -0.00044 0.00024 0.00089 0.00100 102 2S 0.00205 -0.00124 -0.00024 0.00057 0.00017 103 3PX 0.00001 -0.00001 0.00003 0.00002 0.00002 104 3PY -0.00001 -0.00006 -0.00001 -0.00004 -0.00006 105 3PZ 0.00000 -0.00009 0.00006 -0.00005 -0.00009 106 14 H 1S 0.00051 -0.00106 -0.00099 -0.00044 0.00075 107 2S -0.00060 -0.00107 -0.00035 -0.00068 0.00070 108 3PX -0.00008 0.00003 0.00005 0.00000 0.00000 109 3PY 0.00010 -0.00009 -0.00003 0.00006 -0.00006 110 3PZ -0.00005 0.00004 0.00003 -0.00002 -0.00001 111 15 H 1S -0.00355 0.00173 0.00141 -0.00110 0.00024 112 2S -0.00393 0.00233 0.00202 -0.00137 -0.00064 113 3PX -0.00005 0.00001 0.00000 -0.00003 0.00002 114 3PY 0.00005 -0.00004 -0.00001 0.00002 -0.00005 115 3PZ 0.00004 -0.00004 -0.00001 0.00001 -0.00004 116 16 H 1S 0.00077 0.00024 -0.00089 0.00023 0.00144 117 2S -0.00030 0.00111 -0.00037 0.00050 0.00173 118 3PX 0.00001 -0.00001 -0.00003 -0.00002 0.00002 119 3PY 0.00016 -0.00005 -0.00003 0.00007 0.00000 120 3PZ 0.00001 0.00001 -0.00002 -0.00003 0.00000 121 17 N 1S 0.00064 -0.00414 -0.00197 0.00340 0.00482 122 2S -0.00092 0.00986 0.00444 -0.00766 -0.01087 123 2PX 0.00146 0.00950 -0.00262 0.00451 -0.00811 124 2PY -0.01311 0.01347 0.00252 -0.00811 -0.00130 125 2PZ 0.00066 -0.00128 -0.00811 0.01181 0.01675 126 3S -0.00060 0.01347 0.00580 -0.01000 -0.01419 127 3PX 0.00057 0.00554 -0.00151 0.00261 -0.00501 128 3PY -0.00705 0.00785 0.00109 -0.00501 -0.00098 129 3PZ 0.00007 -0.00145 -0.00501 0.00683 0.00968 130 4XX -0.00028 -0.00053 0.00000 0.00001 0.00025 131 4YY 0.00068 -0.00045 -0.00047 0.00019 0.00003 132 4ZZ -0.00040 0.00039 0.00023 0.00022 0.00031 133 4XY -0.00041 0.00013 0.00005 -0.00011 -0.00006 134 4XZ 0.00029 0.00019 -0.00011 0.00018 0.00039 135 4YZ -0.00002 0.00026 0.00001 0.00039 0.00045 46 47 48 49 50 46 6 C 1S 2.05256 47 2S -0.05908 0.31571 48 2PX -0.00571 0.00941 0.42312 49 2PY -0.00805 0.01327 -0.02145 0.40811 50 2PZ -0.01400 0.02308 -0.03731 -0.05259 0.34686 51 3S -0.17760 0.28730 0.02488 0.03508 0.06101 52 3PX -0.00056 0.00240 0.18808 -0.01827 -0.03177 53 3PY -0.00080 0.00339 -0.01827 0.17529 -0.04478 54 3PZ -0.00139 0.00589 -0.03177 -0.04478 0.12314 55 4XX -0.01404 -0.00779 0.02035 -0.00025 -0.00043 56 4YY -0.01403 -0.00788 -0.01150 0.01278 0.00024 57 4ZZ -0.01400 -0.00820 -0.01053 -0.01489 -0.00393 58 4XY 0.00001 -0.00013 -0.00172 -0.01429 0.00096 59 4XZ 0.00002 -0.00023 -0.00300 0.00096 -0.01317 60 4YZ 0.00003 -0.00032 0.00096 -0.00222 -0.01863 61 7 C 1S -0.00341 0.00556 0.00193 -0.01148 -0.00351 62 2S 0.00556 -0.01313 -0.00454 0.02659 0.00799 63 2PX 0.00193 -0.00454 -0.01881 -0.00645 0.00468 64 2PY 0.00875 -0.02014 -0.00085 0.03761 0.03430 65 2PZ 0.00822 -0.01910 0.00793 0.02515 0.00358 66 3S 0.01192 -0.01698 -0.01978 0.06298 0.00417 67 3PX 0.00342 -0.00561 -0.01377 -0.00940 0.01115 68 3PY 0.00523 -0.00769 -0.00485 0.02290 0.01922 69 3PZ 0.00863 -0.01362 0.01379 0.01177 0.00544 70 4XX -0.00002 -0.00057 0.00086 0.00208 0.00148 71 4YY -0.00014 -0.00003 -0.00062 -0.00146 -0.00199 72 4ZZ -0.00112 0.00203 -0.00021 -0.00331 -0.00099 73 4XY -0.00067 0.00155 -0.00047 -0.00279 -0.00282 74 4XZ -0.00035 0.00078 0.00120 -0.00080 0.00070 75 4YZ -0.00117 0.00285 -0.00121 -0.00662 -0.00612 76 8 H 1S -0.00759 0.01738 -0.00375 -0.00523 -0.03524 77 2S -0.00750 0.01903 -0.00047 -0.00056 -0.05422 78 3PX 0.00009 -0.00012 -0.00025 0.00013 -0.00021 79 3PY 0.00012 -0.00017 0.00013 -0.00016 -0.00030 80 3PZ -0.00012 0.00031 -0.00020 -0.00029 0.00013 81 9 H 1S 0.00378 -0.00865 0.00537 -0.00663 0.01452 82 2S 0.00094 -0.00414 -0.00093 0.00762 0.00827 83 3PX 0.00000 -0.00017 -0.00005 -0.00005 0.00024 84 3PY -0.00029 0.00050 -0.00024 0.00059 -0.00057 85 3PZ -0.00006 -0.00023 -0.00024 0.00114 0.00087 86 10 H 1S 0.00377 -0.00864 -0.00802 0.00284 0.01454 87 2S 0.00094 -0.00413 0.00751 0.00166 0.00826 88 3PX -0.00027 0.00053 0.00061 0.00000 -0.00062 89 3PY -0.00010 0.00000 0.00018 -0.00007 0.00004 90 3PZ -0.00006 -0.00023 0.00116 0.00015 0.00087 91 11 H 1S -0.05842 0.11410 -0.09771 -0.13857 0.21316 92 2S -0.01082 0.03057 -0.07214 -0.10229 0.15523 93 3PX -0.00213 0.00381 0.00569 -0.00265 0.00266 94 3PY -0.00301 0.00540 -0.00265 0.00381 0.00378 95 3PZ 0.00437 -0.00820 0.00386 0.00548 -0.00514 96 12 H 1S -0.05842 0.11410 0.27196 -0.00747 -0.01298 97 2S -0.01082 0.03057 0.19903 -0.00613 -0.01065 98 3PX 0.00570 -0.01051 -0.00811 -0.00021 -0.00037 99 3PY -0.00024 0.00032 -0.00125 0.00690 -0.00114 100 3PZ -0.00042 0.00056 -0.00217 -0.00114 0.00557 101 13 H 1S -0.05842 0.11410 -0.09769 0.25394 -0.01249 102 2S -0.01082 0.03057 -0.07212 0.18563 -0.01029 103 3PX -0.00213 0.00381 0.00569 0.00363 -0.00095 104 3PY 0.00529 -0.00981 0.00467 -0.00690 -0.00076 105 3PZ -0.00041 0.00054 -0.00035 -0.00245 0.00557 106 14 H 1S 0.00378 -0.00865 -0.00802 0.01114 0.00977 107 2S 0.00094 -0.00413 0.00751 0.00630 0.00559 108 3PX -0.00027 0.00053 0.00061 -0.00053 -0.00031 109 3PY -0.00001 -0.00020 0.00091 0.00055 0.00051 110 3PZ -0.00012 -0.00011 0.00074 0.00040 0.00025 111 15 H 1S 0.00378 -0.00865 0.00537 0.01589 0.00158 112 2S 0.00094 -0.00413 -0.00093 0.00331 0.01075 113 3PX 0.00000 -0.00017 -0.00005 0.00024 0.00008 114 3PY 0.00009 -0.00045 -0.00009 0.00055 0.00112 115 3PZ -0.00028 0.00032 -0.00033 -0.00060 0.00091 116 16 H 1S -0.00759 0.01738 -0.00375 -0.02782 -0.02225 117 2S -0.00750 0.01903 -0.00047 -0.04657 -0.02777 118 3PX 0.00009 -0.00012 -0.00025 -0.00025 0.00001 119 3PY -0.00016 0.00035 -0.00024 0.00031 -0.00001 120 3PZ 0.00005 0.00001 0.00001 -0.00002 -0.00034 121 17 N 1S 0.00668 -0.01105 0.01734 0.02445 0.04252 122 2S -0.00965 0.01517 -0.03816 -0.05379 -0.09356 123 2PX -0.01920 0.03897 -0.03614 -0.05395 -0.09385 124 2PY -0.02705 0.05493 -0.05395 -0.07389 -0.13227 125 2PZ -0.04706 0.09555 -0.09385 -0.13227 -0.22794 126 3S 0.00459 -0.01273 -0.05173 -0.07291 -0.12683 127 3PX -0.00742 0.01601 -0.00970 -0.03411 -0.05933 128 3PY -0.01045 0.02256 -0.03411 -0.03357 -0.08362 129 3PZ -0.01818 0.03925 -0.05933 -0.08363 -0.13096 130 4XX 0.00166 -0.00336 0.01038 0.00094 0.00164 131 4YY 0.00057 -0.00138 -0.00175 0.01122 -0.00113 132 4ZZ -0.00386 0.00672 -0.00638 -0.00900 0.00500 133 4XY -0.00179 0.00328 0.00394 0.00000 -0.00459 134 4XZ -0.00312 0.00570 0.00685 -0.00459 -0.00535 135 4YZ -0.00439 0.00803 -0.00459 0.00365 -0.00754 51 52 53 54 55 51 3S 0.29847 52 3PX 0.00427 0.08606 53 3PY 0.00602 -0.01047 0.07873 54 3PZ 0.01047 -0.01822 -0.02568 0.04882 55 4XX -0.00494 0.00909 -0.00070 -0.00122 0.00156 56 4YY -0.00584 -0.00543 0.00589 -0.00032 -0.00029 57 4ZZ -0.00950 -0.00400 -0.00566 0.00071 -0.00041 58 4XY -0.00148 -0.00022 -0.00585 0.00141 -0.00002 59 4XZ -0.00258 -0.00038 0.00141 -0.00420 -0.00004 60 4YZ -0.00363 0.00141 0.00066 -0.00595 -0.00012 61 7 C 1S 0.01192 0.00342 -0.01009 -0.00025 -0.00002 62 2S -0.01697 -0.00560 0.01564 -0.00009 -0.00057 63 2PX -0.01979 -0.01377 -0.00955 0.01106 0.00086 64 2PY -0.03490 -0.00500 0.02311 0.01910 -0.00231 65 2PZ -0.05259 0.01371 0.01165 0.00523 -0.00107 66 3S -0.01411 -0.01295 0.02712 -0.00545 -0.00057 67 3PX -0.01295 -0.00836 -0.00684 0.00950 0.00035 68 3PY -0.00874 -0.00484 0.00996 0.00748 -0.00065 69 3PZ -0.02624 0.01065 0.00422 0.00326 -0.00004 70 4XX -0.00057 0.00035 0.00036 0.00054 0.00034 71 4YY -0.00225 -0.00009 0.00043 0.00035 -0.00038 72 4ZZ 0.00341 0.00018 -0.00183 -0.00079 0.00002 73 4XY 0.00210 -0.00035 -0.00165 -0.00118 -0.00010 74 4XZ 0.00224 0.00016 -0.00055 0.00004 0.00009 75 4YZ 0.00268 -0.00029 -0.00235 -0.00207 -0.00006 76 8 H 1S 0.03878 -0.00488 -0.00687 -0.01650 0.00044 77 2S 0.03448 -0.00103 -0.00141 -0.02342 0.00018 78 3PX -0.00016 -0.00029 0.00015 -0.00010 0.00005 79 3PY -0.00023 0.00015 -0.00018 -0.00014 0.00002 80 3PZ 0.00096 -0.00029 -0.00041 0.00008 -0.00002 81 9 H 1S -0.01852 0.00779 -0.00563 0.00526 -0.00046 82 2S -0.01052 0.00310 0.00242 0.00237 -0.00059 83 3PX -0.00062 -0.00002 0.00011 0.00008 0.00002 84 3PY 0.00081 -0.00023 0.00049 -0.00032 0.00002 85 3PZ -0.00074 -0.00008 0.00051 0.00044 -0.00006 86 10 H 1S -0.01852 -0.00790 0.00546 0.00528 0.00111 87 2S -0.01052 0.00125 0.00372 0.00237 0.00189 88 3PX 0.00097 0.00047 -0.00006 -0.00033 0.00000 89 3PY -0.00031 0.00029 -0.00001 -0.00003 -0.00001 90 3PZ -0.00074 0.00051 0.00010 0.00044 0.00002 91 11 H 1S 0.11620 -0.04962 -0.07033 0.08672 -0.00707 92 2S 0.03284 -0.03607 -0.05112 0.06416 -0.00426 93 3PX 0.00394 0.00245 -0.00147 0.00082 0.00020 94 3PY 0.00559 -0.00147 0.00141 0.00117 -0.00022 95 3PZ -0.00748 0.00179 0.00254 -0.00231 0.00038 96 12 H 1S 0.11620 0.12053 -0.00999 -0.01737 0.01112 97 2S 0.03284 0.08853 -0.00694 -0.01206 0.00996 98 3PX -0.01006 -0.00355 0.00016 0.00028 -0.00015 99 3PY 0.00062 -0.00067 0.00303 -0.00081 -0.00006 100 3PZ 0.00108 -0.00117 -0.00081 0.00208 -0.00010 101 13 H 1S 0.11620 -0.04961 0.11033 -0.01714 -0.00707 102 2S 0.03284 -0.03606 0.08118 -0.01190 -0.00426 103 3PX 0.00394 0.00246 0.00145 -0.00086 0.00020 104 3PY -0.00928 0.00229 -0.00298 -0.00002 0.00044 105 3PZ 0.00107 -0.00037 -0.00138 0.00208 0.00000 106 14 H 1S -0.01852 -0.00790 0.00181 0.00737 0.00111 107 2S -0.01052 0.00125 0.00017 0.00441 0.00189 108 3PX 0.00097 0.00047 -0.00025 -0.00022 0.00000 109 3PY -0.00048 0.00030 0.00029 0.00027 0.00002 110 3PZ -0.00065 0.00050 0.00015 0.00014 0.00000 111 15 H 1S -0.01852 0.00779 0.00738 -0.00222 -0.00046 112 2S -0.01052 0.00310 0.00083 0.00328 -0.00059 113 3PX -0.00062 -0.00002 0.00002 0.00014 0.00002 114 3PY -0.00105 0.00005 0.00036 0.00044 -0.00006 115 3PZ 0.00033 -0.00024 -0.00039 0.00056 -0.00001 116 16 H 1S 0.03878 -0.00488 -0.01081 -0.01424 0.00044 117 2S 0.03448 -0.00103 -0.01953 -0.01300 0.00018 118 3PX -0.00016 -0.00029 -0.00016 0.00008 0.00005 119 3PY 0.00094 -0.00033 0.00025 -0.00016 -0.00003 120 3PZ 0.00028 -0.00002 0.00011 -0.00036 0.00001 121 17 N 1S 0.02244 0.00066 0.00093 0.00162 0.00186 122 2S -0.05582 -0.00155 -0.00218 -0.00380 -0.00366 123 2PX 0.01971 -0.02508 -0.01394 -0.02424 -0.01303 124 2PY 0.02778 -0.01393 -0.03484 -0.03416 -0.00327 125 2PZ 0.04833 -0.02424 -0.03417 -0.07463 -0.00570 126 3S -0.09904 -0.00289 -0.00408 -0.00710 -0.00418 127 3PX 0.00381 -0.00940 -0.00908 -0.01579 -0.00684 128 3PY 0.00537 -0.00908 -0.01575 -0.02225 -0.00183 129 3PZ 0.00934 -0.01579 -0.02225 -0.04166 -0.00318 130 4XX -0.00249 0.00458 -0.00011 -0.00020 0.00093 131 4YY -0.00039 -0.00109 0.00504 -0.00154 -0.00024 132 4ZZ 0.00822 -0.00333 -0.00470 0.00213 -0.00054 133 4XY 0.00348 0.00214 0.00035 -0.00222 0.00006 134 4XZ 0.00606 0.00372 -0.00222 -0.00223 0.00010 135 4YZ 0.00854 -0.00222 0.00217 -0.00315 -0.00029 56 57 58 59 60 56 4YY 0.00130 57 4ZZ -0.00008 0.00168 58 4XY -0.00041 0.00054 0.00060 59 4XZ -0.00003 0.00025 0.00013 0.00075 60 4YZ 0.00002 0.00036 0.00016 0.00073 0.00126 61 7 C 1S -0.00175 0.00049 0.00064 0.00041 -0.00011 62 2S 0.00365 -0.00165 -0.00144 -0.00096 0.00042 63 2PX -0.00121 0.00038 -0.00081 0.00100 -0.00082 64 2PY 0.00891 -0.00396 -0.00172 -0.00343 0.00433 65 2PZ 0.00388 -0.00123 -0.00141 -0.00036 0.00033 66 3S 0.00401 -0.00285 -0.00299 -0.00071 -0.00146 67 3PX -0.00010 0.00019 0.00003 0.00039 -0.00028 68 3PY 0.00329 -0.00221 -0.00112 -0.00148 0.00045 69 3PZ 0.00161 -0.00061 -0.00085 -0.00049 -0.00018 70 4XX -0.00012 -0.00024 -0.00002 0.00013 -0.00023 71 4YY 0.00037 0.00023 0.00005 -0.00007 0.00060 72 4ZZ -0.00049 0.00024 0.00014 0.00009 -0.00024 73 4XY -0.00043 0.00032 -0.00001 0.00003 -0.00013 74 4XZ -0.00017 0.00002 0.00002 -0.00004 -0.00007 75 4YZ -0.00023 0.00012 0.00033 0.00031 0.00045 76 8 H 1S 0.00059 -0.00242 0.00025 0.00177 0.00252 77 2S 0.00028 -0.00189 0.00017 0.00244 0.00345 78 3PX 0.00001 -0.00005 0.00002 0.00002 0.00002 79 3PY 0.00006 -0.00007 0.00002 0.00002 0.00003 80 3PZ -0.00002 0.00003 -0.00001 -0.00001 -0.00001 81 9 H 1S 0.00146 -0.00044 0.00024 -0.00088 -0.00099 82 2S 0.00205 -0.00124 -0.00024 -0.00057 -0.00016 83 3PX 0.00001 -0.00001 0.00003 -0.00002 -0.00002 84 3PY -0.00001 -0.00006 -0.00001 0.00004 0.00006 85 3PZ 0.00000 0.00009 -0.00006 -0.00005 -0.00009 86 10 H 1S -0.00011 -0.00044 0.00088 -0.00064 -0.00116 87 2S -0.00043 -0.00124 0.00077 0.00003 -0.00059 88 3PX 0.00000 -0.00006 -0.00002 0.00004 0.00006 89 3PY 0.00004 -0.00003 0.00001 0.00000 0.00000 90 3PZ -0.00008 0.00009 -0.00003 -0.00007 -0.00008 91 11 H 1S -0.00408 0.00267 0.00485 -0.00685 -0.00972 92 2S -0.00215 0.00378 0.00342 -0.00526 -0.00746 93 3PX -0.00030 -0.00018 0.00006 -0.00014 -0.00012 94 3PY 0.00008 -0.00025 -0.00012 -0.00012 -0.00022 95 3PZ 0.00025 -0.00008 -0.00022 0.00012 0.00017 96 12 H 1S -0.00991 -0.00968 -0.00093 -0.00162 0.00023 97 2S -0.00632 -0.00626 -0.00046 -0.00081 0.00006 98 3PX 0.00044 0.00044 0.00004 0.00007 0.00001 99 3PY 0.00024 -0.00022 -0.00023 0.00003 -0.00001 100 3PZ 0.00003 0.00000 0.00003 -0.00019 -0.00029 101 13 H 1S 0.00828 -0.00968 -0.00836 0.00074 -0.00141 102 2S 0.00790 -0.00627 -0.00627 0.00031 -0.00071 103 3PX -0.00012 -0.00036 -0.00015 -0.00002 0.00000 104 3PY -0.00011 0.00034 0.00021 -0.00002 0.00007 105 3PZ -0.00007 0.00000 0.00007 -0.00021 -0.00028 106 14 H 1S 0.00052 -0.00107 -0.00100 0.00044 -0.00074 107 2S -0.00059 -0.00108 -0.00036 0.00068 -0.00070 108 3PX -0.00008 0.00003 0.00005 0.00000 0.00000 109 3PY 0.00010 -0.00009 -0.00003 -0.00006 0.00006 110 3PZ 0.00005 -0.00004 -0.00003 -0.00002 -0.00001 111 15 H 1S 0.00078 0.00023 -0.00089 -0.00024 -0.00144 112 2S -0.00029 0.00110 -0.00037 -0.00050 -0.00173 113 3PX 0.00001 -0.00001 -0.00003 0.00002 -0.00002 114 3PY 0.00016 -0.00005 -0.00003 -0.00007 0.00000 115 3PZ -0.00001 -0.00001 0.00002 -0.00003 0.00000 116 16 H 1S -0.00355 0.00172 0.00141 0.00111 -0.00027 117 2S -0.00393 0.00233 0.00202 0.00137 0.00062 118 3PX -0.00005 0.00001 0.00000 0.00003 -0.00002 119 3PY 0.00005 -0.00004 -0.00001 -0.00002 0.00005 120 3PZ -0.00004 0.00003 0.00001 0.00001 -0.00004 121 17 N 1S 0.00067 -0.00417 -0.00196 -0.00341 -0.00480 122 2S -0.00099 0.00993 0.00441 0.00768 0.01082 123 2PX 0.00140 0.00955 -0.00260 -0.00452 0.00808 124 2PY -0.01311 0.01347 0.00246 0.00808 0.00112 125 2PZ -0.00082 0.00143 0.00808 0.01187 0.01674 126 3S -0.00069 0.01356 0.00576 0.01002 0.01413 127 3PX 0.00054 0.00557 -0.00150 -0.00261 0.00499 128 3PY -0.00706 0.00785 0.00105 0.00499 0.00088 129 3PZ -0.00016 0.00154 0.00499 0.00686 0.00968 130 4XX -0.00028 -0.00053 0.00000 -0.00001 -0.00025 131 4YY 0.00068 -0.00045 -0.00047 -0.00020 -0.00003 132 4ZZ -0.00040 0.00039 0.00023 -0.00022 -0.00031 133 4XY -0.00041 0.00014 0.00005 0.00011 0.00006 134 4XZ -0.00029 -0.00018 0.00011 0.00018 0.00039 135 4YZ 0.00002 -0.00026 -0.00002 0.00039 0.00045 61 62 63 64 65 61 7 C 1S 2.05256 62 2S -0.05908 0.31571 63 2PX -0.00571 0.00941 0.42314 64 2PY 0.01614 -0.02662 0.04302 0.31661 65 2PZ 0.00003 -0.00005 0.00008 -0.00023 0.43834 66 3S -0.17760 0.28730 0.02488 -0.07038 -0.00013 67 3PX -0.00057 0.00240 0.18809 0.03664 0.00007 68 3PY 0.00160 -0.00680 0.03664 0.09738 -0.00019 69 3PZ 0.00000 -0.00001 0.00007 -0.00019 0.20103 70 4XX -0.01404 -0.00779 0.02035 0.00049 0.00000 71 4YY -0.01398 -0.00836 -0.01004 0.01942 0.00008 72 4ZZ -0.01405 -0.00771 -0.01198 -0.01517 -0.00007 73 4XY -0.00003 0.00027 0.00345 -0.01262 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01485 75 4YZ 0.00000 0.00000 0.00000 0.00010 -0.01463 76 8 H 1S 0.00377 -0.00864 0.00537 -0.00931 0.01297 77 2S 0.00094 -0.00413 -0.00093 -0.01096 -0.00251 78 3PX 0.00000 -0.00017 -0.00005 -0.00019 0.00016 79 3PY 0.00020 -0.00005 0.00033 0.00105 0.00088 80 3PZ 0.00022 -0.00055 0.00008 -0.00083 0.00041 81 9 H 1S -0.00759 0.01738 -0.00374 0.03318 -0.01296 82 2S -0.00750 0.01903 -0.00047 0.04733 -0.02645 83 3PX 0.00009 -0.00012 -0.00025 0.00011 -0.00022 84 3PY 0.00004 -0.00018 0.00011 -0.00019 -0.00027 85 3PZ -0.00016 0.00030 -0.00022 -0.00028 0.00017 86 10 H 1S 0.00378 -0.00865 -0.00802 -0.01403 0.00476 87 2S 0.00094 -0.00413 0.00751 -0.00799 0.00266 88 3PX -0.00027 0.00053 0.00061 0.00054 -0.00030 89 3PY 0.00010 0.00020 -0.00110 0.00072 -0.00030 90 3PZ 0.00005 -0.00012 0.00042 -0.00041 0.00008 91 11 H 1S 0.00378 -0.00864 0.00537 -0.00926 -0.01300 92 2S 0.00094 -0.00413 -0.00093 -0.01097 0.00247 93 3PX 0.00000 -0.00017 -0.00005 -0.00019 -0.00016 94 3PY 0.00020 -0.00005 0.00033 0.00105 -0.00088 95 3PZ -0.00022 0.00055 -0.00008 0.00083 0.00041 96 12 H 1S 0.00378 -0.00864 -0.00802 -0.01401 -0.00481 97 2S 0.00094 -0.00413 0.00751 -0.00798 -0.00269 98 3PX -0.00027 0.00053 0.00061 0.00054 0.00031 99 3PY 0.00010 0.00020 -0.00110 0.00072 0.00030 100 3PZ -0.00005 0.00012 -0.00042 0.00041 0.00009 101 13 H 1S -0.00759 0.01738 -0.00374 0.03313 0.01309 102 2S -0.00750 0.01903 -0.00046 0.04724 0.02662 103 3PX 0.00009 -0.00012 -0.00025 0.00011 0.00022 104 3PY 0.00004 -0.00018 0.00011 -0.00019 0.00027 105 3PZ 0.00016 -0.00030 0.00022 0.00028 0.00017 106 14 H 1S -0.05842 0.11410 0.27196 0.01494 0.00002 107 2S -0.01082 0.03057 0.19903 0.01226 0.00002 108 3PX 0.00570 -0.01051 -0.00811 0.00043 0.00000 109 3PY 0.00048 -0.00065 0.00251 0.00492 -0.00001 110 3PZ 0.00000 0.00000 0.00001 0.00000 0.00756 111 15 H 1S -0.05842 0.11410 -0.09771 -0.11614 0.22616 112 2S -0.01082 0.03057 -0.07214 -0.08389 0.16590 113 3PX -0.00213 0.00381 0.00569 -0.00099 0.00362 114 3PY -0.00229 0.00443 -0.00203 0.00107 0.00705 115 3PZ 0.00479 -0.00876 0.00421 0.00535 -0.00239 116 16 H 1S -0.05842 0.11410 -0.09773 -0.11530 -0.22659 117 2S -0.01082 0.03057 -0.07215 -0.08327 -0.16621 118 3PX -0.00213 0.00381 0.00569 -0.00098 -0.00362 119 3PY -0.00227 0.00440 -0.00202 0.00111 -0.00704 120 3PZ -0.00479 0.00878 -0.00422 -0.00534 -0.00244 121 17 N 1S 0.00668 -0.01105 0.01734 -0.04905 -0.00009 122 2S -0.00965 0.01517 -0.03815 0.10793 0.00020 123 2PX -0.01919 0.03896 -0.03610 0.10822 0.00020 124 2PY 0.05428 -0.11022 0.10821 -0.30401 -0.00057 125 2PZ 0.00010 -0.00021 0.00020 -0.00058 0.00214 126 3S 0.00459 -0.01272 -0.05171 0.14631 0.00027 127 3PX -0.00741 0.01600 -0.00968 0.06842 0.00013 128 3PY 0.02097 -0.04527 0.06841 -0.17905 -0.00036 129 3PZ 0.00004 -0.00009 0.00013 -0.00036 0.01451 130 4XX 0.00166 -0.00336 0.01038 -0.00190 0.00000 131 4YY -0.00605 0.01072 -0.00866 0.00250 0.00005 132 4ZZ 0.00276 -0.00537 0.00053 -0.00697 -0.00006 133 4XY 0.00359 -0.00657 -0.00790 -0.00798 -0.00002 134 4XZ 0.00001 -0.00001 -0.00002 -0.00002 0.00263 135 4YZ -0.00002 0.00003 -0.00002 0.00005 -0.01375 66 67 68 69 70 66 3S 0.29846 67 3PX 0.00427 0.08606 68 3PY -0.01208 0.02101 0.03405 69 3PZ -0.00002 0.00004 -0.00011 0.09349 70 4XX -0.00494 0.00909 0.00140 0.00000 0.00156 71 4YY -0.01131 -0.00330 0.00461 0.00003 -0.00047 72 4ZZ -0.00403 -0.00613 -0.00506 -0.00003 -0.00023 73 4XY 0.00297 0.00043 -0.00339 0.00001 0.00005 74 4XZ 0.00001 0.00000 0.00001 -0.00666 0.00000 75 4YZ -0.00002 0.00001 0.00003 -0.00703 0.00000 76 8 H 1S -0.01852 0.00779 -0.00176 0.00750 -0.00046 77 2S -0.01052 0.00310 -0.00325 -0.00092 -0.00059 78 3PX -0.00062 -0.00002 -0.00013 -0.00006 0.00002 79 3PY 0.00024 0.00018 0.00053 0.00049 0.00004 80 3PZ -0.00107 0.00017 -0.00034 0.00039 -0.00004 81 9 H 1S 0.03878 -0.00488 0.01774 -0.00224 0.00044 82 2S 0.03447 -0.00103 0.02103 -0.01041 0.00018 83 3PX -0.00016 -0.00029 0.00001 -0.00018 0.00005 84 3PY -0.00072 0.00018 -0.00023 -0.00039 0.00000 85 3PZ 0.00068 -0.00027 -0.00012 0.00012 -0.00003 86 10 H 1S -0.01852 -0.00790 -0.00729 -0.00212 0.00111 87 2S -0.01052 0.00125 -0.00390 -0.00205 0.00189 88 3PX 0.00097 0.00047 0.00031 -0.00011 0.00000 89 3PY 0.00080 -0.00059 0.00036 -0.00011 -0.00002 90 3PZ -0.00010 0.00001 -0.00024 0.00007 0.00002 91 11 H 1S -0.01852 0.00779 -0.00174 -0.00751 -0.00046 92 2S -0.01052 0.00310 -0.00326 0.00091 -0.00059 93 3PX -0.00062 -0.00002 -0.00013 0.00005 0.00002 94 3PY 0.00024 0.00018 0.00054 -0.00049 0.00004 95 3PZ 0.00108 -0.00016 0.00034 0.00039 0.00005 96 12 H 1S -0.01852 -0.00790 -0.00730 0.00209 0.00111 97 2S -0.01052 0.00125 -0.00391 0.00204 0.00189 98 3PX 0.00097 0.00047 0.00031 0.00011 0.00000 99 3PY 0.00080 -0.00059 0.00036 0.00011 -0.00002 100 3PZ 0.00010 -0.00001 0.00024 0.00007 -0.00002 101 13 H 1S 0.03878 -0.00488 0.01773 0.00230 0.00044 102 2S 0.03447 -0.00102 0.02099 0.01049 0.00018 103 3PX -0.00016 -0.00029 0.00001 0.00018 0.00005 104 3PY -0.00072 0.00018 -0.00023 0.00039 0.00000 105 3PZ -0.00068 0.00027 0.00011 0.00012 0.00003 106 14 H 1S 0.11620 0.12053 0.02002 0.00003 0.01112 107 2S 0.03284 0.08853 0.01390 0.00002 0.00996 108 3PX -0.01006 -0.00355 -0.00032 0.00000 -0.00015 109 3PY -0.00125 0.00135 0.00162 0.00000 0.00011 110 3PZ 0.00000 0.00000 0.00000 0.00349 0.00000 111 15 H 1S 0.11620 -0.04962 -0.04032 0.10412 -0.00707 112 2S 0.03284 -0.03607 -0.03028 0.07625 -0.00426 113 3PX 0.00394 0.00246 0.00002 0.00168 0.00020 114 3PY 0.00372 -0.00082 0.00021 0.00323 -0.00022 115 3PZ -0.00857 0.00217 0.00186 -0.00111 0.00038 116 16 H 1S 0.11620 -0.04963 -0.03993 -0.10426 -0.00707 117 2S 0.03284 -0.03607 -0.03000 -0.07635 -0.00426 118 3PX 0.00394 0.00245 0.00002 -0.00168 0.00020 119 3PY 0.00369 -0.00081 0.00023 -0.00322 -0.00022 120 3PZ 0.00858 -0.00217 -0.00185 -0.00113 -0.00038 121 17 N 1S 0.02245 0.00066 -0.00186 0.00000 0.00186 122 2S -0.05582 -0.00155 0.00438 0.00001 -0.00366 123 2PX 0.01971 -0.02507 0.02795 0.00005 -0.01303 124 2PY -0.05574 0.02795 -0.09427 -0.00015 0.00658 125 2PZ -0.00011 0.00005 -0.00015 -0.01520 0.00001 126 3S -0.09904 -0.00289 0.00819 0.00001 -0.00419 127 3PX 0.00381 -0.00939 0.01821 0.00003 -0.00684 128 3PY -0.01077 0.01820 -0.05446 -0.00010 0.00367 129 3PZ -0.00002 0.00003 -0.00010 -0.00296 0.00001 130 4XX -0.00250 0.00458 0.00023 0.00000 0.00093 131 4YY 0.01247 -0.00443 0.00131 0.00002 -0.00069 132 4ZZ -0.00463 0.00001 -0.00199 -0.00003 -0.00010 133 4XY -0.00698 -0.00429 -0.00351 -0.00001 -0.00011 134 4XZ -0.00001 -0.00001 -0.00001 0.00163 0.00000 135 4YZ 0.00004 -0.00001 0.00002 -0.00686 0.00000 71 72 73 74 75 71 4YY 0.00211 72 4ZZ -0.00033 0.00136 73 4XY -0.00084 0.00058 0.00082 74 4XZ 0.00000 0.00000 0.00000 0.00053 75 4YZ 0.00000 0.00000 0.00000 0.00045 0.00093 76 8 H 1S -0.00071 0.00173 0.00065 -0.00065 0.00045 77 2S -0.00055 0.00136 0.00061 -0.00007 0.00156 78 3PX -0.00002 0.00002 0.00000 -0.00004 0.00000 79 3PY 0.00000 -0.00004 -0.00005 -0.00004 0.00005 80 3PZ 0.00001 0.00010 0.00006 -0.00001 -0.00009 81 9 H 1S 0.00021 -0.00203 -0.00166 0.00067 0.00277 82 2S 0.00123 -0.00283 -0.00220 0.00106 0.00282 83 3PX -0.00002 -0.00002 -0.00003 -0.00001 0.00004 84 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 85 3PZ 0.00002 -0.00001 0.00003 0.00001 -0.00009 86 10 H 1S -0.00123 0.00068 0.00012 -0.00108 -0.00042 87 2S -0.00148 -0.00019 -0.00041 -0.00065 0.00011 88 3PX 0.00000 -0.00006 -0.00003 0.00004 0.00006 89 3PY 0.00002 -0.00003 -0.00006 0.00001 0.00010 90 3PZ 0.00001 -0.00001 0.00004 0.00001 -0.00009 91 11 H 1S -0.00071 0.00172 0.00064 0.00065 -0.00046 92 2S -0.00054 0.00135 0.00061 0.00007 -0.00157 93 3PX -0.00002 0.00002 0.00000 0.00004 0.00000 94 3PY 0.00000 -0.00004 -0.00005 0.00003 -0.00005 95 3PZ -0.00001 -0.00010 -0.00006 -0.00001 -0.00009 96 12 H 1S -0.00123 0.00068 0.00011 0.00108 0.00041 97 2S -0.00148 -0.00019 -0.00041 0.00065 -0.00011 98 3PX 0.00000 -0.00006 -0.00003 -0.00004 -0.00006 99 3PY 0.00002 -0.00003 -0.00006 -0.00001 -0.00009 100 3PZ -0.00001 0.00001 -0.00004 0.00001 -0.00009 101 13 H 1S 0.00022 -0.00205 -0.00166 -0.00067 -0.00276 102 2S 0.00124 -0.00285 -0.00219 -0.00107 -0.00281 103 3PX -0.00002 -0.00002 -0.00003 0.00001 -0.00004 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 105 3PZ -0.00002 0.00001 -0.00003 0.00001 -0.00009 106 14 H 1S -0.00956 -0.01003 0.00186 0.00000 0.00000 107 2S -0.00623 -0.00635 0.00093 0.00000 0.00000 108 3PX 0.00045 0.00043 -0.00008 0.00000 0.00000 109 3PY 0.00024 -0.00028 -0.00017 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 -0.00025 -0.00026 111 15 H 1S -0.00625 0.00485 0.00354 -0.00761 -0.00828 112 2S -0.00326 0.00489 0.00286 -0.00559 -0.00673 113 3PX -0.00030 -0.00018 0.00009 -0.00012 -0.00012 114 3PY 0.00005 -0.00011 -0.00008 -0.00024 -0.00024 115 3PZ 0.00036 -0.00012 -0.00014 0.00008 0.00008 116 16 H 1S -0.00630 0.00490 0.00351 0.00762 0.00823 117 2S -0.00330 0.00493 0.00284 0.00560 0.00669 118 3PX -0.00030 -0.00018 0.00009 0.00012 0.00012 119 3PY 0.00005 -0.00011 -0.00008 0.00024 0.00024 120 3PZ -0.00036 0.00012 0.00014 0.00008 0.00008 121 17 N 1S -0.00657 0.00306 0.00393 0.00001 -0.00002 122 2S 0.01532 -0.00637 -0.00885 -0.00002 0.00005 123 2PX 0.01357 -0.00262 0.00522 0.00001 0.00004 124 2PY -0.01547 0.01475 0.01651 0.00004 -0.00009 125 2PZ -0.00008 0.00008 0.00004 -0.00218 0.01465 126 3S 0.02060 -0.00773 -0.01156 -0.00002 0.00006 127 3PX 0.00805 -0.00195 0.00301 0.00001 0.00002 128 3PY -0.00965 0.00805 0.00973 0.00002 -0.00005 129 3PZ -0.00004 0.00004 0.00002 -0.00182 0.00807 130 4XX -0.00066 -0.00016 0.00001 0.00000 0.00000 131 4YY 0.00003 -0.00016 -0.00009 0.00000 0.00000 132 4ZZ -0.00027 0.00062 0.00057 0.00000 0.00000 133 4XY -0.00009 0.00064 0.00025 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00028 135 4YZ 0.00000 0.00000 0.00000 0.00041 0.00073 76 77 78 79 80 76 8 H 1S 0.21394 77 2S 0.13969 0.10133 78 3PX 0.00231 0.00104 0.00016 79 3PY 0.00324 0.00146 0.00004 0.00018 80 3PZ 0.00799 0.00448 0.00011 0.00015 0.00038 81 9 H 1S -0.02213 -0.03571 -0.00142 0.00477 0.00042 82 2S -0.03571 -0.03165 -0.00166 0.00263 -0.00111 83 3PX -0.00142 -0.00166 0.00010 0.00006 -0.00001 84 3PY -0.00273 -0.00034 -0.00002 -0.00026 -0.00022 85 3PZ -0.00393 -0.00284 -0.00006 -0.00005 -0.00011 86 10 H 1S -0.02213 -0.03571 0.00497 0.00025 0.00041 87 2S -0.03571 -0.03165 0.00303 -0.00069 -0.00112 88 3PX -0.00211 0.00023 -0.00023 -0.00014 -0.00020 89 3PY -0.00225 -0.00168 -0.00006 0.00007 -0.00008 90 3PZ -0.00393 -0.00284 -0.00002 -0.00007 -0.00011 91 11 H 1S -0.01585 -0.02633 -0.00024 -0.00034 0.00033 92 2S -0.02633 -0.03199 -0.00028 -0.00040 0.00000 93 3PX -0.00024 -0.00028 -0.00001 0.00000 0.00000 94 3PY -0.00034 -0.00040 0.00000 -0.00001 0.00000 95 3PZ -0.00033 0.00000 0.00000 0.00000 -0.00002 96 12 H 1S 0.00529 0.00727 -0.00005 0.00006 -0.00005 97 2S -0.00071 0.00009 0.00024 0.00004 -0.00019 98 3PX -0.00036 -0.00049 0.00001 0.00000 0.00000 99 3PY -0.00002 0.00005 0.00000 0.00000 0.00000 100 3PZ -0.00035 -0.00067 -0.00002 0.00000 0.00001 101 13 H 1S 0.00529 0.00727 0.00007 -0.00003 -0.00005 102 2S -0.00070 0.00009 -0.00005 0.00024 -0.00019 103 3PX 0.00010 0.00021 0.00000 0.00000 0.00000 104 3PY -0.00035 -0.00044 0.00000 0.00001 0.00000 105 3PZ -0.00035 -0.00067 0.00000 -0.00002 0.00001 106 14 H 1S -0.00145 -0.00345 -0.00002 0.00024 -0.00027 107 2S -0.00345 -0.00454 0.00019 0.00014 -0.00026 108 3PX 0.00011 0.00009 0.00001 0.00000 0.00001 109 3PY -0.00031 -0.00033 0.00001 0.00001 -0.00002 110 3PZ 0.00015 -0.00007 -0.00001 0.00001 0.00000 111 15 H 1S 0.00529 -0.00071 0.00010 -0.00013 0.00048 112 2S 0.00727 0.00009 0.00021 -0.00036 0.00072 113 3PX 0.00007 -0.00005 0.00000 0.00000 0.00000 114 3PY -0.00003 -0.00028 0.00000 0.00002 0.00000 115 3PZ 0.00005 -0.00011 0.00000 0.00002 0.00000 116 16 H 1S -0.00384 0.00768 -0.00008 -0.00075 -0.00014 117 2S 0.00768 0.01404 -0.00004 -0.00045 0.00024 118 3PX -0.00008 -0.00004 0.00000 -0.00001 0.00000 119 3PY 0.00026 0.00043 0.00000 0.00000 0.00000 120 3PZ -0.00072 -0.00027 -0.00001 -0.00003 -0.00002 121 17 N 1S 0.00746 0.00522 0.00021 0.00030 -0.00054 122 2S -0.01947 -0.01253 -0.00052 -0.00074 0.00069 123 2PX 0.00008 0.00243 -0.00086 -0.00067 0.00132 124 2PY 0.00003 0.00331 -0.00067 -0.00134 0.00186 125 2PZ 0.04301 0.06412 0.00123 0.00175 -0.00275 126 3S -0.03826 -0.02080 -0.00108 -0.00153 0.00000 127 3PX -0.00630 -0.00204 -0.00046 -0.00061 0.00046 128 3PY -0.00896 -0.00295 -0.00061 -0.00089 0.00065 129 3PZ 0.02667 0.03498 0.00095 0.00135 -0.00135 130 4XX -0.00311 -0.00200 0.00011 -0.00007 -0.00019 131 4YY -0.00402 -0.00255 -0.00011 0.00008 -0.00018 132 4ZZ 0.00932 0.00563 0.00006 0.00008 0.00042 133 4XY -0.00149 -0.00088 0.00004 -0.00004 0.00002 134 4XZ 0.00122 0.00249 -0.00017 0.00004 -0.00008 135 4YZ 0.00170 0.00351 0.00004 -0.00014 -0.00011 81 82 83 84 85 81 9 H 1S 0.21394 82 2S 0.13969 0.10133 83 3PX 0.00230 0.00104 0.00016 84 3PY -0.00854 -0.00461 -0.00011 0.00047 85 3PZ 0.00115 0.00096 0.00002 -0.00001 0.00010 86 10 H 1S -0.02213 -0.03571 0.00497 -0.00048 -0.00001 87 2S -0.03571 -0.03165 0.00303 0.00131 0.00004 88 3PX -0.00211 0.00023 -0.00023 0.00024 0.00002 89 3PY 0.00453 0.00330 0.00005 -0.00013 0.00005 90 3PZ 0.00000 0.00005 0.00004 0.00003 0.00009 91 11 H 1S 0.00529 -0.00070 0.00010 -0.00035 0.00035 92 2S 0.00727 0.00009 0.00021 -0.00045 0.00067 93 3PX 0.00007 -0.00005 0.00000 0.00000 0.00000 94 3PY -0.00003 0.00024 0.00000 0.00001 0.00002 95 3PZ 0.00005 0.00019 0.00000 0.00000 0.00001 96 12 H 1S -0.00145 -0.00345 -0.00002 0.00011 -0.00034 97 2S -0.00345 -0.00454 0.00019 0.00016 -0.00025 98 3PX 0.00011 0.00009 0.00001 -0.00001 0.00001 99 3PY 0.00002 0.00023 0.00000 0.00000 0.00002 100 3PZ 0.00034 0.00025 -0.00002 -0.00001 0.00001 101 13 H 1S -0.00385 0.00768 -0.00008 0.00050 0.00059 102 2S 0.00768 0.01404 -0.00004 0.00002 0.00051 103 3PX -0.00008 -0.00004 0.00000 0.00001 0.00000 104 3PY 0.00050 0.00002 0.00001 -0.00003 -0.00002 105 3PZ -0.00058 -0.00051 0.00000 0.00002 0.00000 106 14 H 1S 0.00529 0.00727 -0.00005 0.00002 -0.00007 107 2S -0.00071 0.00009 0.00024 0.00015 -0.00013 108 3PX -0.00036 -0.00049 0.00001 0.00000 0.00000 109 3PY 0.00031 0.00056 0.00002 0.00000 -0.00001 110 3PZ -0.00015 -0.00038 -0.00001 0.00000 0.00001 111 15 H 1S -0.01585 -0.02633 -0.00024 -0.00011 0.00046 112 2S -0.02633 -0.03199 -0.00028 0.00020 0.00035 113 3PX -0.00024 -0.00028 -0.00001 0.00000 0.00000 114 3PY 0.00045 0.00020 0.00000 -0.00002 0.00001 115 3PZ 0.00014 0.00035 0.00001 0.00000 -0.00001 116 16 H 1S 0.00529 0.00727 0.00007 0.00006 0.00000 117 2S -0.00071 0.00009 -0.00005 0.00004 -0.00030 118 3PX 0.00010 0.00021 0.00000 0.00000 0.00000 119 3PY 0.00048 0.00080 0.00000 0.00000 -0.00001 120 3PZ 0.00013 0.00005 0.00000 0.00000 0.00002 121 17 N 1S 0.00746 0.00522 0.00021 0.00031 -0.00053 122 2S -0.01947 -0.01253 -0.00052 -0.00023 0.00098 123 2PX 0.00008 0.00243 -0.00086 -0.00081 0.00124 124 2PY -0.03734 -0.05730 -0.00074 -0.00084 0.00146 125 2PZ 0.02133 0.02898 0.00119 0.00158 -0.00325 126 3S -0.03826 -0.02080 -0.00108 0.00076 0.00133 127 3PX -0.00630 -0.00204 -0.00046 -0.00010 0.00076 128 3PY -0.01870 -0.02890 -0.00052 -0.00038 0.00105 129 3PZ 0.02103 0.01994 0.00100 0.00036 -0.00187 130 4XX -0.00311 -0.00200 0.00011 0.00020 -0.00003 131 4YY 0.00729 0.00623 0.00005 -0.00015 0.00011 132 4ZZ -0.00200 -0.00315 -0.00010 -0.00013 -0.00013 133 4XY -0.00032 -0.00172 0.00012 -0.00004 0.00004 134 4XZ 0.00190 0.00200 -0.00012 0.00002 -0.00007 135 4YZ -0.00578 -0.00230 -0.00006 0.00035 -0.00012 86 87 88 89 90 86 10 H 1S 0.21394 87 2S 0.13968 0.10133 88 3PX -0.00882 -0.00469 0.00050 89 3PY -0.00068 -0.00056 0.00001 0.00012 90 3PZ 0.00117 0.00097 -0.00002 0.00002 0.00010 91 11 H 1S 0.00529 -0.00071 -0.00036 -0.00002 0.00035 92 2S 0.00727 0.00009 -0.00049 0.00005 0.00067 93 3PX -0.00005 0.00024 0.00001 0.00000 0.00002 94 3PY 0.00006 0.00004 0.00000 0.00000 0.00000 95 3PZ 0.00005 0.00019 0.00000 0.00000 0.00001 96 12 H 1S -0.00384 0.00768 0.00050 0.00009 0.00058 97 2S 0.00768 0.01404 0.00003 -0.00003 0.00051 98 3PX 0.00050 0.00003 -0.00003 -0.00001 -0.00002 99 3PY 0.00009 -0.00003 -0.00001 0.00000 0.00000 100 3PZ -0.00058 -0.00051 0.00002 0.00000 0.00000 101 13 H 1S -0.00145 -0.00345 0.00011 0.00002 -0.00034 102 2S -0.00345 -0.00454 0.00009 0.00023 -0.00025 103 3PX -0.00002 0.00019 0.00001 0.00000 0.00002 104 3PY 0.00011 0.00016 -0.00001 0.00000 0.00001 105 3PZ 0.00034 0.00025 -0.00001 -0.00002 0.00001 106 14 H 1S -0.00384 0.00768 0.00050 -0.00055 0.00021 107 2S 0.00768 0.01404 0.00003 -0.00043 0.00028 108 3PX 0.00050 0.00003 -0.00003 0.00002 0.00000 109 3PY 0.00046 0.00046 -0.00001 0.00000 0.00000 110 3PZ -0.00037 -0.00023 0.00001 0.00000 0.00000 111 15 H 1S 0.00529 -0.00071 -0.00036 -0.00029 0.00019 112 2S 0.00727 0.00009 -0.00049 -0.00060 0.00029 113 3PX -0.00005 0.00024 0.00001 -0.00002 0.00001 114 3PY -0.00007 -0.00018 0.00000 0.00001 0.00000 115 3PZ -0.00002 0.00006 0.00000 0.00000 0.00000 116 16 H 1S -0.00145 -0.00345 0.00011 0.00028 -0.00019 117 2S -0.00345 -0.00454 0.00009 0.00010 -0.00032 118 3PX -0.00002 0.00019 0.00001 -0.00001 0.00001 119 3PY -0.00035 -0.00030 0.00001 0.00001 -0.00002 120 3PZ 0.00007 -0.00001 0.00001 0.00001 0.00001 121 17 N 1S 0.00746 0.00522 0.00022 0.00031 -0.00053 122 2S -0.01947 -0.01253 -0.00004 -0.00057 0.00098 123 2PX -0.03519 -0.05478 -0.00036 -0.00056 0.00096 124 2PY -0.01240 -0.01684 -0.00063 -0.00135 0.00166 125 2PZ 0.02138 0.02906 0.00108 0.00166 -0.00325 126 3S -0.03826 -0.02080 0.00108 -0.00077 0.00133 127 3PX -0.01549 -0.02653 -0.00019 -0.00043 0.00073 128 3PY -0.01220 -0.01158 0.00000 -0.00065 0.00106 129 3PZ 0.02104 0.01997 0.00000 0.00106 -0.00187 130 4XX 0.00629 0.00624 -0.00008 -0.00004 0.00007 131 4YY -0.00212 -0.00203 0.00007 0.00021 0.00001 132 4ZZ -0.00198 -0.00314 -0.00009 -0.00014 -0.00013 133 4XY 0.00353 0.00165 -0.00018 0.00001 0.00009 134 4XZ -0.00610 -0.00285 0.00031 0.00009 -0.00009 135 4YZ -0.00014 0.00112 0.00017 -0.00008 -0.00011 91 92 93 94 95 91 11 H 1S 0.21394 92 2S 0.13969 0.10133 93 3PX 0.00230 0.00104 0.00016 94 3PY 0.00327 0.00148 0.00004 0.00018 95 3PZ -0.00798 -0.00447 -0.00011 -0.00015 0.00038 96 12 H 1S -0.02213 -0.03571 0.00497 0.00025 -0.00041 97 2S -0.03571 -0.03165 0.00303 -0.00069 0.00112 98 3PX -0.00211 0.00023 -0.00023 -0.00014 0.00020 99 3PY -0.00226 -0.00169 -0.00006 0.00007 0.00008 100 3PZ 0.00392 0.00283 0.00002 0.00007 -0.00011 101 13 H 1S -0.02213 -0.03571 -0.00142 0.00477 -0.00040 102 2S -0.03571 -0.03165 -0.00166 0.00263 0.00112 103 3PX -0.00142 -0.00166 0.00010 0.00006 0.00001 104 3PY -0.00274 -0.00035 -0.00002 -0.00026 0.00022 105 3PZ 0.00392 0.00283 0.00006 0.00005 -0.00011 106 14 H 1S -0.00145 -0.00345 -0.00002 0.00024 0.00027 107 2S -0.00345 -0.00454 0.00019 0.00014 0.00026 108 3PX 0.00011 0.00009 0.00001 0.00000 -0.00001 109 3PY -0.00031 -0.00033 0.00001 0.00001 0.00002 110 3PZ -0.00015 0.00007 0.00001 -0.00001 0.00000 111 15 H 1S -0.00384 0.00768 -0.00008 -0.00076 0.00014 112 2S 0.00768 0.01404 -0.00004 -0.00045 -0.00024 113 3PX -0.00008 -0.00004 0.00000 -0.00001 0.00000 114 3PY 0.00026 0.00043 0.00000 0.00000 0.00000 115 3PZ 0.00072 0.00027 0.00001 0.00003 -0.00002 116 16 H 1S 0.00529 -0.00071 0.00010 -0.00013 -0.00048 117 2S 0.00727 0.00009 0.00021 -0.00035 -0.00072 118 3PX 0.00007 -0.00005 0.00000 0.00000 0.00000 119 3PY -0.00003 -0.00028 0.00000 0.00002 0.00000 120 3PZ -0.00005 0.00011 0.00000 -0.00002 0.00000 121 17 N 1S 0.00746 0.00522 0.00021 0.00030 0.00054 122 2S -0.01947 -0.01253 -0.00052 -0.00074 -0.00069 123 2PX 0.00008 0.00243 -0.00086 -0.00067 -0.00132 124 2PY 0.00019 0.00355 -0.00067 -0.00133 -0.00186 125 2PZ -0.04301 -0.06411 -0.00124 -0.00174 -0.00276 126 3S -0.03826 -0.02080 -0.00108 -0.00153 -0.00001 127 3PX -0.00630 -0.00204 -0.00046 -0.00061 -0.00046 128 3PY -0.00886 -0.00282 -0.00060 -0.00088 -0.00065 129 3PZ -0.02671 -0.03499 -0.00095 -0.00134 -0.00136 130 4XX -0.00311 -0.00201 0.00011 -0.00007 0.00019 131 4YY -0.00401 -0.00253 -0.00011 0.00008 0.00019 132 4ZZ 0.00930 0.00561 0.00006 0.00008 -0.00042 133 4XY -0.00149 -0.00087 0.00004 -0.00004 -0.00002 134 4XZ -0.00123 -0.00249 0.00017 -0.00004 -0.00008 135 4YZ -0.00176 -0.00354 -0.00004 0.00014 -0.00011 96 97 98 99 100 96 12 H 1S 0.21394 97 2S 0.13968 0.10133 98 3PX -0.00882 -0.00469 0.00050 99 3PY -0.00067 -0.00056 0.00001 0.00012 100 3PZ -0.00117 -0.00097 0.00002 -0.00002 0.00010 101 13 H 1S -0.02213 -0.03571 -0.00211 0.00453 0.00002 102 2S -0.03571 -0.03165 0.00023 0.00330 -0.00003 103 3PX 0.00497 0.00303 -0.00023 0.00005 -0.00004 104 3PY -0.00048 0.00131 0.00024 -0.00013 -0.00003 105 3PZ 0.00001 -0.00004 -0.00002 -0.00005 0.00009 106 14 H 1S -0.00384 0.00768 0.00050 -0.00055 -0.00022 107 2S 0.00768 0.01404 0.00003 -0.00043 -0.00028 108 3PX 0.00050 0.00003 -0.00003 0.00002 0.00000 109 3PY 0.00046 0.00045 -0.00001 0.00000 0.00000 110 3PZ 0.00037 0.00023 -0.00001 0.00000 0.00000 111 15 H 1S -0.00145 -0.00345 0.00011 0.00028 0.00019 112 2S -0.00345 -0.00454 0.00009 0.00010 0.00032 113 3PX -0.00002 0.00019 0.00001 -0.00001 -0.00001 114 3PY -0.00035 -0.00030 0.00001 0.00001 0.00002 115 3PZ -0.00007 0.00001 -0.00001 -0.00001 0.00001 116 16 H 1S 0.00529 -0.00071 -0.00036 -0.00029 -0.00020 117 2S 0.00727 0.00009 -0.00049 -0.00060 -0.00029 118 3PX -0.00005 0.00024 0.00001 -0.00002 -0.00001 119 3PY -0.00007 -0.00018 0.00000 0.00001 0.00000 120 3PZ 0.00002 -0.00006 0.00000 0.00000 0.00000 121 17 N 1S 0.00746 0.00522 0.00022 0.00031 0.00053 122 2S -0.01947 -0.01253 -0.00004 -0.00057 -0.00099 123 2PX -0.03520 -0.05478 -0.00036 -0.00055 -0.00096 124 2PY -0.01232 -0.01673 -0.00062 -0.00134 -0.00165 125 2PZ -0.02143 -0.02911 -0.00109 -0.00165 -0.00326 126 3S -0.03826 -0.02080 0.00108 -0.00076 -0.00133 127 3PX -0.01550 -0.02653 -0.00019 -0.00042 -0.00074 128 3PY -0.01212 -0.01150 0.00000 -0.00064 -0.00106 129 3PZ -0.02108 -0.02001 0.00000 -0.00106 -0.00187 130 4XX 0.00629 0.00624 -0.00008 -0.00004 -0.00007 131 4YY -0.00213 -0.00202 0.00008 0.00021 -0.00001 132 4ZZ -0.00198 -0.00315 -0.00009 -0.00014 0.00013 133 4XY 0.00351 0.00164 -0.00018 0.00001 -0.00009 134 4XZ 0.00611 0.00286 -0.00031 -0.00009 -0.00009 135 4YZ 0.00014 -0.00112 -0.00017 0.00008 -0.00011 101 102 103 104 105 101 13 H 1S 0.21394 102 2S 0.13969 0.10133 103 3PX 0.00230 0.00104 0.00016 104 3PY -0.00854 -0.00461 -0.00011 0.00047 105 3PZ -0.00118 -0.00097 -0.00002 0.00001 0.00010 106 14 H 1S 0.00529 0.00727 -0.00005 0.00002 0.00007 107 2S -0.00071 0.00009 0.00024 0.00014 0.00013 108 3PX -0.00036 -0.00049 0.00001 0.00000 0.00000 109 3PY 0.00031 0.00055 0.00002 0.00000 0.00001 110 3PZ 0.00015 0.00038 0.00001 0.00000 0.00001 111 15 H 1S 0.00529 0.00727 0.00007 0.00006 0.00000 112 2S -0.00071 0.00009 -0.00005 0.00004 0.00030 113 3PX 0.00010 0.00021 0.00000 0.00000 0.00000 114 3PY 0.00048 0.00080 0.00000 0.00000 0.00001 115 3PZ -0.00013 -0.00005 0.00000 0.00000 0.00002 116 16 H 1S -0.01585 -0.02633 -0.00024 -0.00011 -0.00046 117 2S -0.02633 -0.03199 -0.00028 0.00020 -0.00034 118 3PX -0.00024 -0.00028 -0.00001 0.00000 0.00000 119 3PY 0.00045 0.00020 0.00000 -0.00002 -0.00001 120 3PZ -0.00013 -0.00034 -0.00001 0.00000 -0.00001 121 17 N 1S 0.00746 0.00522 0.00021 0.00031 0.00053 122 2S -0.01947 -0.01253 -0.00052 -0.00023 -0.00098 123 2PX 0.00008 0.00242 -0.00086 -0.00080 -0.00124 124 2PY -0.03726 -0.05719 -0.00073 -0.00083 -0.00145 125 2PZ -0.02147 -0.02919 -0.00120 -0.00157 -0.00326 126 3S -0.03826 -0.02080 -0.00108 0.00076 -0.00133 127 3PX -0.00630 -0.00204 -0.00046 -0.00010 -0.00076 128 3PY -0.01862 -0.02882 -0.00052 -0.00037 -0.00104 129 3PZ -0.02110 -0.02005 -0.00100 -0.00035 -0.00187 130 4XX -0.00311 -0.00201 0.00011 0.00020 0.00003 131 4YY 0.00726 0.00621 0.00005 -0.00015 -0.00011 132 4ZZ -0.00197 -0.00314 -0.00010 -0.00014 0.00013 133 4XY -0.00031 -0.00171 0.00012 -0.00004 -0.00004 134 4XZ -0.00190 -0.00201 0.00012 -0.00002 -0.00007 135 4YZ 0.00582 0.00234 0.00006 -0.00035 -0.00012 106 107 108 109 110 106 14 H 1S 0.21394 107 2S 0.13969 0.10133 108 3PX -0.00882 -0.00469 0.00050 109 3PY 0.00135 0.00112 -0.00002 0.00009 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 111 15 H 1S -0.02213 -0.03571 -0.00211 -0.00228 0.00391 112 2S -0.03571 -0.03165 0.00023 -0.00162 0.00287 113 3PX 0.00497 0.00303 -0.00023 0.00001 0.00006 114 3PY 0.00023 -0.00063 -0.00011 0.00000 0.00012 115 3PZ -0.00042 0.00116 0.00022 0.00011 -0.00004 116 16 H 1S -0.02213 -0.03571 -0.00211 -0.00227 -0.00392 117 2S -0.03571 -0.03165 0.00023 -0.00161 -0.00288 118 3PX 0.00497 0.00303 -0.00023 0.00001 -0.00006 119 3PY 0.00023 -0.00062 -0.00011 0.00000 -0.00012 120 3PZ 0.00042 -0.00116 -0.00022 -0.00011 -0.00004 121 17 N 1S 0.00746 0.00522 0.00022 -0.00061 0.00000 122 2S -0.01947 -0.01253 -0.00004 0.00114 0.00000 123 2PX -0.03519 -0.05478 -0.00036 0.00111 0.00000 124 2PY 0.02472 0.03359 0.00125 -0.00421 -0.00001 125 2PZ 0.00005 0.00006 0.00000 -0.00001 -0.00039 126 3S -0.03826 -0.02080 0.00108 0.00153 0.00000 127 3PX -0.01549 -0.02653 -0.00019 0.00085 0.00000 128 3PY 0.02432 0.02309 0.00000 -0.00248 0.00000 129 3PZ 0.00005 0.00004 0.00000 0.00000 -0.00003 130 4XX 0.00629 0.00624 -0.00008 0.00008 0.00000 131 4YY -0.00191 -0.00371 -0.00018 -0.00002 0.00000 132 4ZZ -0.00219 -0.00147 0.00016 -0.00013 0.00000 133 4XY -0.00705 -0.00330 0.00036 -0.00014 0.00000 134 4XZ -0.00001 -0.00001 0.00000 0.00000 0.00006 135 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00025 111 112 113 114 115 111 15 H 1S 0.21394 112 2S 0.13969 0.10133 113 3PX 0.00230 0.00104 0.00016 114 3PY 0.00529 0.00315 0.00008 0.00020 115 3PZ -0.00680 -0.00350 -0.00009 -0.00016 0.00037 116 16 H 1S -0.02213 -0.03571 -0.00142 -0.00202 -0.00434 117 2S -0.03571 -0.03165 -0.00166 -0.00228 -0.00172 118 3PX -0.00142 -0.00166 0.00010 -0.00004 -0.00005 119 3PY -0.00204 -0.00229 -0.00004 -0.00003 -0.00009 120 3PZ 0.00433 0.00171 0.00005 0.00009 -0.00034 121 17 N 1S 0.00746 0.00522 0.00021 -0.00062 0.00000 122 2S -0.01948 -0.01253 -0.00052 0.00097 0.00029 123 2PX 0.00008 0.00243 -0.00086 0.00147 -0.00008 124 2PY 0.03723 0.05387 0.00140 -0.00396 -0.00024 125 2PZ -0.02153 -0.03493 -0.00004 -0.00035 -0.00013 126 3S -0.03826 -0.02080 -0.00108 0.00077 0.00132 127 3PX -0.00630 -0.00204 -0.00046 0.00070 0.00030 128 3PY 0.02758 0.03177 0.00113 -0.00210 -0.00065 129 3PZ -0.00558 -0.01494 0.00005 0.00004 -0.00014 130 4XX -0.00311 -0.00200 0.00011 -0.00013 0.00016 131 4YY 0.00471 0.00095 -0.00001 0.00021 -0.00034 132 4ZZ 0.00059 0.00212 -0.00004 -0.00009 0.00008 133 4XY 0.00180 0.00260 -0.00016 -0.00009 -0.00001 134 4XZ 0.00068 -0.00048 0.00005 0.00002 -0.00003 135 4YZ -0.00752 -0.00585 -0.00011 -0.00025 0.00007 116 117 118 119 120 116 16 H 1S 0.21394 117 2S 0.13969 0.10133 118 3PX 0.00231 0.00104 0.00016 119 3PY 0.00527 0.00313 0.00008 0.00020 120 3PZ 0.00682 0.00351 0.00009 0.00016 0.00037 121 17 N 1S 0.00746 0.00522 0.00021 -0.00062 -0.00001 122 2S -0.01948 -0.01253 -0.00052 0.00097 -0.00029 123 2PX 0.00009 0.00243 -0.00086 0.00147 0.00008 124 2PY 0.03715 0.05374 0.00140 -0.00396 0.00022 125 2PZ 0.02167 0.03513 0.00004 0.00034 -0.00013 126 3S -0.03826 -0.02080 -0.00108 0.00077 -0.00132 127 3PX -0.00630 -0.00204 -0.00046 0.00070 -0.00029 128 3PY 0.02756 0.03171 0.00113 -0.00211 0.00064 129 3PZ 0.00568 0.01505 -0.00005 -0.00005 -0.00014 130 4XX -0.00311 -0.00200 0.00011 -0.00013 -0.00016 131 4YY 0.00466 0.00092 -0.00001 0.00021 0.00034 132 4ZZ 0.00063 0.00216 -0.00004 -0.00009 -0.00008 133 4XY 0.00181 0.00260 -0.00016 -0.00009 0.00001 134 4XZ -0.00067 0.00049 -0.00005 -0.00002 -0.00003 135 4YZ 0.00754 0.00584 0.00011 0.00025 0.00007 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.11907 0.40082 123 2PX 0.00000 0.00000 0.53113 124 2PY 0.00000 0.00000 0.00000 0.53113 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53113 126 3S -0.22666 0.50005 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.30741 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.30741 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.30741 130 4XX -0.01350 -0.00722 -0.01606 0.00000 0.00000 131 4YY -0.01350 -0.00722 0.00803 -0.01136 -0.00006 132 4ZZ -0.01350 -0.00722 0.00803 0.01136 0.00006 133 4XY 0.00000 0.00000 0.00000 0.00927 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00927 135 4YZ 0.00000 0.00000 0.00000 -0.00007 0.01311 126 127 128 129 130 126 3S 0.64201 127 3PX 0.00000 0.18057 128 3PY 0.00000 0.00000 0.18057 129 3PZ 0.00000 0.00000 0.00000 0.18057 130 4XX -0.00883 -0.00784 0.00000 0.00000 0.00163 131 4YY -0.00883 0.00392 -0.00554 -0.00003 -0.00042 132 4ZZ -0.00883 0.00392 0.00554 0.00003 -0.00042 133 4XY 0.00000 0.00000 0.00453 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00453 0.00000 135 4YZ 0.00000 0.00000 -0.00004 0.00640 0.00000 131 132 133 134 135 131 4YY 0.00151 132 4ZZ -0.00031 0.00151 133 4XY -0.00018 0.00018 0.00106 134 4XZ 0.00000 0.00000 0.00000 0.00106 135 4YZ 0.00000 0.00000 0.00000 0.00021 0.00121 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05256 2 2S -0.01294 0.31571 3 2PX 0.00000 0.00000 0.30140 4 2PY 0.00000 0.00000 0.00000 0.43834 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.43834 6 3S -0.03272 0.23337 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04811 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11454 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11454 10 4XX -0.00111 -0.00600 0.00000 0.00000 0.00000 11 4YY -0.00111 -0.00548 0.00000 0.00000 0.00000 12 4ZZ -0.00111 -0.00548 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00191 0.03122 0.00915 0.09133 0.00000 17 2S -0.00100 0.01455 0.00471 0.04821 0.00000 18 3PX -0.00002 0.00027 0.00025 0.00099 0.00000 19 3PY -0.00024 0.00280 0.00066 0.00177 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00115 21 3 H 1S -0.00191 0.03121 0.00916 0.02268 0.06863 22 2S -0.00100 0.01455 0.00471 0.01197 0.03623 23 3PX -0.00002 0.00027 0.00025 0.00025 0.00074 24 3PY -0.00006 0.00070 0.00016 0.00016 0.00114 25 3PZ -0.00018 0.00211 0.00050 0.00114 0.00047 26 4 H 1S -0.00191 0.03121 0.00915 0.02297 0.06835 27 2S -0.00100 0.01455 0.00471 0.01213 0.03608 28 3PX -0.00002 0.00027 0.00025 0.00025 0.00074 29 3PY -0.00006 0.00071 0.00017 0.00015 0.00115 30 3PZ -0.00018 0.00210 0.00050 0.00115 0.00046 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00005 -0.00011 -0.00003 -0.00008 33 2PX 0.00000 -0.00017 -0.00036 -0.00005 -0.00016 34 2PY 0.00000 -0.00001 -0.00008 0.00000 -0.00004 35 2PZ 0.00000 -0.00003 -0.00023 -0.00004 -0.00001 36 3S 0.00006 -0.00088 -0.00136 -0.00055 -0.00165 37 3PX 0.00017 -0.00204 -0.00216 -0.00016 -0.00049 38 3PY 0.00000 0.00000 -0.00036 -0.00024 -0.00045 39 3PZ 0.00000 0.00001 -0.00109 -0.00045 -0.00007 40 4XX 0.00000 0.00002 0.00007 0.00001 0.00003 41 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 42 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00005 0.00000 0.00000 45 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00005 -0.00011 -0.00003 -0.00008 48 2PX 0.00000 -0.00017 -0.00036 -0.00005 -0.00016 49 2PY 0.00000 -0.00001 -0.00008 0.00000 -0.00004 50 2PZ 0.00000 -0.00003 -0.00023 -0.00004 -0.00001 51 3S 0.00006 -0.00088 -0.00136 -0.00055 -0.00166 52 3PX 0.00017 -0.00204 -0.00216 -0.00016 -0.00049 53 3PY 0.00000 0.00000 -0.00036 -0.00025 -0.00045 54 3PZ 0.00000 0.00001 -0.00109 -0.00045 -0.00007 55 4XX 0.00000 0.00002 0.00007 0.00001 0.00003 56 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00005 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 61 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00005 -0.00011 -0.00010 0.00000 63 2PX 0.00000 -0.00017 -0.00036 -0.00021 0.00000 64 2PY 0.00000 -0.00004 -0.00031 -0.00006 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 66 3S 0.00006 -0.00088 -0.00136 -0.00220 0.00000 67 3PX 0.00017 -0.00204 -0.00216 -0.00065 0.00000 68 3PY 0.00000 0.00001 -0.00145 -0.00044 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00079 70 4XX 0.00000 0.00002 0.00007 0.00004 0.00000 71 4YY 0.00000 -0.00001 -0.00003 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00006 0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 77 2S 0.00000 -0.00014 -0.00026 -0.00001 0.00008 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 82 2S 0.00000 -0.00014 -0.00026 0.00012 -0.00005 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00009 0.00031 0.00002 0.00007 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 92 2S 0.00000 -0.00014 -0.00026 -0.00001 0.00008 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00009 0.00031 0.00002 0.00007 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 102 2S 0.00000 -0.00014 -0.00026 0.00012 -0.00005 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00009 0.00031 0.00010 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 112 2S 0.00000 -0.00014 -0.00026 0.00000 0.00007 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 117 2S 0.00000 -0.00014 -0.00026 0.00000 0.00007 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 -0.00007 -0.00082 0.00000 0.00000 122 2S -0.00003 0.00136 0.01754 0.00000 0.00000 123 2PX -0.00041 0.01549 0.06930 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00010 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00010 126 3S 0.00019 -0.00333 0.03755 0.00000 0.00000 127 3PX -0.00232 0.02323 0.05805 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00267 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00267 130 4XX -0.00015 0.00303 0.00223 0.00000 0.00000 131 4YY 0.00000 -0.00029 -0.00062 0.00000 0.00000 132 4ZZ 0.00000 -0.00029 -0.00062 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00159 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.29847 7 3PX 0.00000 0.02663 8 3PY 0.00000 0.00000 0.09349 9 3PZ 0.00000 0.00000 0.00000 0.09349 10 4XX -0.00770 0.00000 0.00000 0.00000 0.00265 11 4YY -0.00254 0.00000 0.00000 0.00000 -0.00021 12 4ZZ -0.00254 0.00000 0.00000 0.00000 -0.00021 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04380 0.00355 0.05863 0.00000 -0.00127 17 2S 0.02313 0.00309 0.04857 0.00000 -0.00178 18 3PX 0.00012 0.00013 0.00022 0.00000 -0.00001 19 3PY 0.00162 0.00009 0.00006 0.00000 -0.00009 20 3PZ 0.00000 0.00000 0.00000 0.00071 0.00000 21 3 H 1S 0.04381 0.00355 0.01456 0.04406 -0.00127 22 2S 0.02313 0.00310 0.01206 0.03651 -0.00178 23 3PX 0.00012 0.00013 0.00006 0.00017 -0.00001 24 3PY 0.00040 0.00002 0.00029 0.00026 -0.00002 25 3PZ 0.00122 0.00007 0.00026 -0.00004 -0.00007 26 4 H 1S 0.04381 0.00355 0.01475 0.04387 -0.00127 27 2S 0.02313 0.00309 0.01222 0.03635 -0.00178 28 3PX 0.00012 0.00013 0.00006 0.00017 -0.00001 29 3PY 0.00041 0.00002 0.00029 0.00026 -0.00002 30 3PZ 0.00121 0.00007 0.00026 -0.00004 -0.00007 31 5 C 1S 0.00006 0.00006 0.00003 0.00009 0.00000 32 2S -0.00088 -0.00066 -0.00034 -0.00102 0.00000 33 2PX -0.00339 -0.00214 -0.00017 -0.00049 0.00000 34 2PY -0.00004 -0.00037 -0.00024 -0.00046 0.00000 35 2PZ -0.00013 -0.00109 -0.00046 -0.00007 0.00000 36 3S -0.00226 -0.00099 -0.00135 -0.00402 -0.00018 37 3PX -0.00749 -0.00268 -0.00003 -0.00010 -0.00013 38 3PY 0.00028 -0.00031 -0.00110 -0.00097 -0.00003 39 3PZ 0.00084 -0.00093 -0.00097 0.00004 -0.00009 40 4XX 0.00029 0.00037 0.00006 0.00017 0.00000 41 4YY -0.00006 -0.00008 0.00000 -0.00002 0.00000 42 4ZZ -0.00012 -0.00022 -0.00002 -0.00003 0.00000 43 4XY -0.00001 0.00002 0.00000 0.00000 0.00000 44 4XZ -0.00003 0.00005 0.00000 0.00000 0.00000 45 4YZ -0.00001 -0.00003 0.00000 0.00000 0.00000 46 6 C 1S 0.00006 0.00006 0.00003 0.00009 0.00000 47 2S -0.00088 -0.00066 -0.00034 -0.00102 0.00000 48 2PX -0.00339 -0.00214 -0.00016 -0.00049 0.00000 49 2PY -0.00004 -0.00036 -0.00025 -0.00045 0.00000 50 2PZ -0.00013 -0.00110 -0.00045 -0.00008 0.00000 51 3S -0.00226 -0.00100 -0.00133 -0.00403 -0.00018 52 3PX -0.00749 -0.00268 -0.00003 -0.00010 -0.00013 53 3PY 0.00028 -0.00031 -0.00112 -0.00097 -0.00003 54 3PZ 0.00085 -0.00093 -0.00097 0.00004 -0.00009 55 4XX 0.00029 0.00037 0.00006 0.00017 0.00000 56 4YY -0.00006 -0.00008 0.00000 -0.00002 0.00000 57 4ZZ -0.00012 -0.00022 -0.00002 -0.00003 0.00000 58 4XY -0.00001 0.00002 0.00000 0.00000 0.00000 59 4XZ -0.00003 0.00005 0.00000 0.00000 0.00000 60 4YZ -0.00001 -0.00003 0.00000 0.00000 0.00000 61 7 C 1S 0.00006 0.00006 0.00011 0.00000 0.00000 62 2S -0.00088 -0.00066 -0.00136 0.00000 0.00000 63 2PX -0.00339 -0.00214 -0.00066 0.00000 0.00000 64 2PY -0.00017 -0.00146 -0.00044 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00079 0.00000 66 3S -0.00226 -0.00099 -0.00537 0.00000 -0.00018 67 3PX -0.00748 -0.00268 -0.00013 0.00000 -0.00013 68 3PY 0.00112 -0.00124 -0.00035 0.00000 -0.00012 69 3PZ 0.00000 0.00000 0.00000 -0.00266 0.00000 70 4XX 0.00029 0.00037 0.00022 0.00000 0.00000 71 4YY -0.00015 -0.00031 -0.00006 0.00000 0.00000 72 4ZZ -0.00003 -0.00002 0.00000 0.00000 0.00000 73 4XY -0.00004 0.00007 0.00000 0.00000 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S -0.00038 -0.00018 0.00003 -0.00040 0.00000 77 2S -0.00126 -0.00061 0.00003 0.00017 -0.00003 78 3PX 0.00000 -0.00001 0.00000 0.00002 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ -0.00002 -0.00001 0.00000 -0.00001 0.00000 81 9 H 1S -0.00038 -0.00018 -0.00043 0.00007 0.00000 82 2S -0.00126 -0.00061 -0.00002 0.00023 -0.00003 83 3PX 0.00000 -0.00001 0.00002 0.00000 0.00000 84 3PY -0.00001 -0.00001 -0.00001 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00009 0.00017 0.00000 0.00001 0.00000 87 2S 0.00113 0.00155 0.00011 0.00032 0.00002 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 H 1S -0.00038 -0.00018 0.00003 -0.00040 0.00000 92 2S -0.00126 -0.00061 0.00003 0.00018 -0.00003 93 3PX 0.00000 -0.00001 0.00000 0.00002 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ -0.00002 -0.00001 0.00000 -0.00001 0.00000 96 12 H 1S 0.00009 0.00017 0.00000 0.00001 0.00000 97 2S 0.00113 0.00155 0.00010 0.00032 0.00002 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S -0.00038 -0.00018 -0.00043 0.00006 0.00000 102 2S -0.00126 -0.00061 -0.00002 0.00023 -0.00003 103 3PX 0.00000 -0.00001 0.00002 0.00000 0.00000 104 3PY -0.00001 -0.00001 -0.00001 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00009 0.00017 0.00001 0.00000 0.00000 107 2S 0.00113 0.00155 0.00042 0.00000 0.00002 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S -0.00038 -0.00018 -0.00015 -0.00022 0.00000 112 2S -0.00126 -0.00061 0.00030 -0.00009 -0.00003 113 3PX 0.00000 -0.00001 0.00001 0.00001 0.00000 114 3PY -0.00001 -0.00001 -0.00001 0.00000 0.00000 115 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 116 16 H 1S -0.00038 -0.00018 -0.00015 -0.00022 0.00000 117 2S -0.00126 -0.00061 0.00030 -0.00009 -0.00003 118 3PX 0.00000 -0.00001 0.00001 0.00001 0.00000 119 3PY -0.00001 -0.00001 -0.00001 0.00000 0.00000 120 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00086 -0.00017 0.00000 0.00000 -0.00012 122 2S -0.01291 0.00204 0.00000 0.00000 0.00340 123 2PX 0.00954 0.01846 0.00000 0.00000 0.00617 124 2PY 0.00000 0.00000 -0.00209 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.00209 0.00000 126 3S -0.04566 0.00523 0.00000 0.00000 0.00713 127 3PX 0.00613 0.01475 0.00000 0.00000 0.00606 128 3PY 0.00000 0.00000 -0.00135 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.00136 0.00000 130 4XX 0.00438 0.00136 0.00000 0.00000 0.00003 131 4YY -0.00094 -0.00074 0.00000 0.00000 -0.00005 132 4ZZ -0.00094 -0.00074 0.00000 0.00000 -0.00005 133 4XY 0.00000 0.00000 0.00100 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00100 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00136 12 4ZZ 0.00002 0.00136 13 4XY 0.00000 0.00000 0.00060 14 4XZ 0.00000 0.00000 0.00000 0.00060 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00085 16 2 H 1S 0.00414 -0.00118 0.00109 0.00000 0.00000 17 2S 0.00367 -0.00223 0.00022 0.00000 0.00000 18 3PX 0.00002 -0.00002 -0.00002 0.00000 0.00000 19 3PY 0.00004 -0.00004 0.00003 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00002 -0.00009 21 3 H 1S -0.00098 0.00169 0.00027 0.00082 0.00225 22 2S -0.00097 0.00200 0.00005 0.00017 0.00040 23 3PX -0.00002 -0.00001 -0.00001 -0.00002 0.00003 24 3PY 0.00000 -0.00006 0.00000 0.00002 -0.00001 25 3PZ -0.00007 0.00002 0.00002 0.00001 0.00002 26 4 H 1S -0.00097 0.00167 0.00027 0.00081 0.00227 27 2S -0.00095 0.00198 0.00006 0.00017 0.00041 28 3PX -0.00002 -0.00001 -0.00001 -0.00002 0.00003 29 3PY 0.00000 -0.00006 0.00000 0.00002 -0.00001 30 3PZ -0.00007 0.00002 0.00002 0.00001 0.00002 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00001 0.00000 33 2PX 0.00000 0.00002 0.00002 0.00005 0.00001 34 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00001 0.00003 0.00000 36 3S 0.00001 0.00014 0.00002 0.00005 0.00003 37 3PX 0.00005 0.00019 0.00003 0.00010 0.00003 38 3PY 0.00000 0.00002 -0.00001 0.00002 0.00000 39 3PZ 0.00001 0.00003 0.00002 0.00003 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00001 0.00000 48 2PX 0.00000 0.00002 0.00002 0.00005 0.00001 49 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00001 0.00003 0.00000 51 3S 0.00001 0.00014 0.00002 0.00005 0.00003 52 3PX 0.00005 0.00019 0.00003 0.00010 0.00003 53 3PY 0.00000 0.00002 -0.00001 0.00002 0.00000 54 3PZ 0.00001 0.00003 0.00002 0.00003 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00001 0.00000 0.00001 0.00000 0.00000 63 2PX 0.00003 0.00000 0.00006 0.00000 0.00000 64 2PY 0.00001 0.00000 0.00005 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00021 -0.00003 0.00007 0.00000 0.00000 67 3PX 0.00027 -0.00001 0.00013 0.00000 0.00000 68 3PY 0.00007 -0.00001 0.00007 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00005 0.00000 -0.00003 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00004 0.00000 -0.00003 0.00000 0.00001 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00001 0.00000 -0.00001 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00005 0.00000 -0.00003 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 -0.00001 0.00000 -0.00001 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00004 0.00000 -0.00003 0.00000 0.00001 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00002 0.00001 -0.00002 -0.00001 0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00002 0.00001 -0.00002 -0.00001 0.00001 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S -0.00017 -0.00017 0.00000 0.00000 0.00000 123 2PX -0.00068 -0.00068 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00118 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00118 0.00000 126 3S -0.00132 -0.00132 0.00000 0.00000 0.00000 127 3PX -0.00293 -0.00293 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00134 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00134 0.00000 130 4XX -0.00005 -0.00005 0.00000 0.00000 0.00000 131 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 -0.00009 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 16 17 18 19 20 16 2 H 1S 0.21394 17 2S 0.09195 0.10133 18 3PX 0.00000 0.00000 0.00015 19 3PY 0.00000 0.00000 0.00000 0.00044 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 21 3 H 1S -0.00040 -0.00527 0.00000 0.00005 0.00004 22 2S -0.00527 -0.01262 0.00000 0.00003 0.00014 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00008 0.00023 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 26 4 H 1S -0.00040 -0.00527 0.00000 0.00005 0.00004 27 2S -0.00527 -0.01262 0.00000 0.00003 0.00014 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00008 0.00023 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 33 2PX -0.00001 -0.00013 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00005 0.00000 0.00000 0.00000 35 2PZ -0.00001 -0.00011 0.00000 0.00000 0.00000 36 3S -0.00038 -0.00126 -0.00001 0.00000 -0.00001 37 3PX -0.00026 0.00005 -0.00001 0.00000 0.00000 38 3PY -0.00005 0.00004 0.00000 0.00000 0.00000 39 3PZ -0.00023 -0.00049 -0.00001 0.00000 0.00000 40 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00003 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 48 2PX -0.00001 -0.00013 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00005 0.00000 0.00000 0.00000 50 2PZ -0.00001 -0.00011 0.00000 0.00000 0.00000 51 3S -0.00038 -0.00126 -0.00001 0.00000 -0.00001 52 3PX -0.00026 0.00005 -0.00001 0.00000 0.00000 53 3PY -0.00006 0.00004 0.00000 0.00000 0.00000 54 3PZ -0.00023 -0.00049 -0.00001 0.00000 0.00000 55 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00003 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00009 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00023 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00017 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00009 0.00113 0.00000 0.00000 0.00000 67 3PX 0.00006 0.00106 0.00000 0.00000 0.00000 68 3PY 0.00012 0.00091 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00002 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 77 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 82 2S 0.00031 0.00251 0.00001 0.00000 0.00000 83 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00001 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 92 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00001 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 102 2S 0.00031 0.00251 0.00001 0.00000 0.00000 103 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00021 -0.00329 0.00002 0.00000 0.00000 124 2PY -0.00008 -0.00148 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00005 -0.00004 0.00000 127 3PX -0.00371 -0.00959 0.00022 -0.00005 0.00000 128 3PY -0.00048 -0.00301 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00004 -0.00010 0.00000 0.00000 0.00000 131 4YY 0.00001 0.00029 0.00000 0.00000 0.00000 132 4ZZ 0.00000 -0.00010 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00028 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21393 22 2S 0.09195 0.10133 23 3PX 0.00000 0.00000 0.00015 24 3PY 0.00000 0.00000 0.00000 0.00021 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 26 4 H 1S -0.00040 -0.00527 0.00000 0.00000 0.00009 27 2S -0.00527 -0.01262 0.00000 0.00000 0.00017 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00009 0.00017 0.00000 0.00000 0.00001 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 33 2PX -0.00001 -0.00013 0.00000 0.00000 0.00000 34 2PY -0.00001 -0.00001 0.00000 0.00000 0.00000 35 2PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 36 3S -0.00038 -0.00126 -0.00001 -0.00001 0.00000 37 3PX -0.00026 0.00005 -0.00001 0.00000 0.00000 38 3PY -0.00030 -0.00036 0.00000 0.00000 0.00000 39 3PZ 0.00002 -0.00010 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00009 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00023 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 51 3S 0.00009 0.00113 0.00000 0.00000 0.00000 52 3PX 0.00006 0.00106 0.00000 0.00000 0.00000 53 3PY 0.00003 0.00023 0.00000 0.00000 0.00000 54 3PZ 0.00009 0.00068 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 63 2PX -0.00001 -0.00013 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00014 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00007 0.00000 0.00000 0.00000 66 3S -0.00038 -0.00126 -0.00001 0.00000 -0.00001 67 3PX -0.00026 0.00005 -0.00001 0.00000 0.00000 68 3PY -0.00007 -0.00037 -0.00001 0.00000 0.00000 69 3PZ -0.00022 -0.00009 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 77 2S 0.00031 0.00251 0.00001 0.00000 0.00000 78 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 82 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00001 0.00000 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 112 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 117 2S 0.00031 0.00251 0.00001 0.00001 0.00000 118 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00021 -0.00329 0.00002 0.00000 0.00000 124 2PY -0.00002 -0.00037 0.00000 0.00000 0.00000 125 2PZ -0.00006 -0.00111 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00005 -0.00001 -0.00003 127 3PX -0.00371 -0.00960 0.00022 -0.00001 -0.00004 128 3PY -0.00012 -0.00075 0.00000 0.00000 0.00000 129 3PZ -0.00036 -0.00226 0.00000 0.00000 0.00000 130 4XX 0.00004 -0.00010 0.00000 0.00000 0.00000 131 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00018 0.00000 0.00000 0.00000 133 4XY 0.00002 0.00007 0.00000 0.00000 0.00000 134 4XZ 0.00007 0.00021 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00003 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21393 27 2S 0.09195 0.10133 28 3PX 0.00000 0.00000 0.00015 29 3PY 0.00000 0.00000 0.00000 0.00021 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 31 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00009 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00023 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 36 3S 0.00009 0.00113 0.00000 0.00000 0.00000 37 3PX 0.00006 0.00106 0.00000 0.00000 0.00000 38 3PY 0.00003 0.00023 0.00000 0.00000 0.00000 39 3PZ 0.00009 0.00068 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 48 2PX -0.00001 -0.00013 0.00000 0.00000 0.00000 49 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 51 3S -0.00038 -0.00126 -0.00001 -0.00001 0.00000 52 3PX -0.00026 0.00005 -0.00001 0.00000 0.00000 53 3PY -0.00030 -0.00035 0.00000 0.00000 0.00000 54 3PZ 0.00002 -0.00010 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 63 2PX -0.00001 -0.00013 0.00000 0.00000 0.00000 64 2PY 0.00000 -0.00014 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00007 0.00000 0.00000 0.00000 66 3S -0.00038 -0.00126 -0.00001 0.00000 -0.00001 67 3PX -0.00026 0.00005 -0.00001 0.00000 0.00000 68 3PY -0.00007 -0.00036 -0.00001 0.00000 0.00000 69 3PZ -0.00022 -0.00009 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 82 2S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 92 2S 0.00031 0.00251 0.00001 0.00000 0.00000 93 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00001 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 102 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 112 2S 0.00031 0.00251 0.00001 0.00001 0.00000 113 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 117 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00021 -0.00329 0.00002 0.00000 0.00000 124 2PY -0.00002 -0.00037 0.00000 0.00000 0.00000 125 2PZ -0.00006 -0.00110 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00005 -0.00001 -0.00003 127 3PX -0.00370 -0.00960 0.00022 -0.00001 -0.00004 128 3PY -0.00012 -0.00076 0.00000 0.00000 0.00000 129 3PZ -0.00036 -0.00225 0.00000 0.00000 0.00000 130 4XX 0.00004 -0.00010 0.00000 0.00000 0.00000 131 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00017 0.00000 0.00000 0.00000 133 4XY 0.00002 0.00007 0.00000 0.00000 0.00000 134 4XZ 0.00007 0.00021 0.00000 0.00000 0.00000 135 4YZ 0.00001 0.00003 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 C 1S 2.05256 32 2S -0.01294 0.31571 33 2PX 0.00000 0.00000 0.42313 34 2PY 0.00000 0.00000 0.00000 0.40771 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.34724 36 3S -0.03272 0.23337 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10716 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09968 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.07034 40 4XX -0.00111 -0.00554 0.00000 0.00000 0.00000 41 4YY -0.00111 -0.00559 0.00000 0.00000 0.00000 42 4ZZ -0.00111 -0.00582 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00005 0.00000 0.00000 -0.00022 48 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00002 0.00000 50 2PZ 0.00000 -0.00022 0.00000 0.00000 -0.00093 51 3S 0.00006 -0.00088 0.00000 0.00000 -0.00356 52 3PX 0.00000 0.00000 -0.00045 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00012 0.00000 54 3PZ 0.00018 -0.00202 0.00000 0.00000 -0.00491 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 57 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00015 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00005 0.00000 -0.00018 -0.00003 63 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 64 2PY 0.00000 -0.00014 0.00000 -0.00047 -0.00027 65 2PZ 0.00000 -0.00008 0.00000 -0.00020 -0.00001 66 3S 0.00006 -0.00088 0.00000 -0.00343 -0.00012 67 3PX 0.00000 0.00000 -0.00045 0.00000 0.00000 68 3PY 0.00009 -0.00101 0.00000 -0.00247 -0.00154 69 3PZ 0.00009 -0.00102 0.00000 -0.00094 -0.00007 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00002 0.00001 72 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00001 0.00000 0.00007 0.00003 76 8 H 1S -0.00191 0.03121 0.01221 0.02424 0.06402 77 2S -0.00100 0.01456 0.00649 0.01288 0.03356 78 3PX -0.00003 0.00038 0.00053 0.00022 0.00038 79 3PY -0.00007 0.00075 0.00022 0.00014 0.00075 80 3PZ -0.00016 0.00195 0.00055 0.00108 0.00097 81 9 H 1S -0.00191 0.03121 0.01219 0.08823 0.00005 82 2S -0.00100 0.01455 0.00648 0.04641 0.00003 83 3PX -0.00003 0.00038 0.00053 0.00059 0.00000 84 3PY -0.00023 0.00270 0.00076 0.00210 0.00000 85 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00085 86 10 H 1S -0.00191 0.03122 0.10042 0.00001 0.00004 87 2S -0.00100 0.01456 0.05289 0.00001 0.00002 88 3PX -0.00026 0.00308 0.00294 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00105 0.00000 90 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00085 91 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00009 0.00000 0.00000 0.00040 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 97 2S 0.00000 -0.00014 0.00013 0.00000 -0.00032 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 102 2S 0.00000 -0.00014 0.00001 0.00012 -0.00032 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 107 2S 0.00000 -0.00014 0.00013 -0.00021 -0.00011 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00009 0.00000 0.00027 0.00013 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 117 2S 0.00000 -0.00014 0.00001 -0.00014 -0.00006 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 -0.00007 -0.00009 -0.00018 -0.00055 122 2S -0.00003 0.00136 0.00195 0.00392 0.01167 123 2PX -0.00005 0.00172 -0.00062 0.00212 0.00629 124 2PY -0.00009 0.00347 0.00211 0.00079 0.01267 125 2PZ -0.00027 0.01031 0.00629 0.01267 0.02718 126 3S 0.00019 -0.00333 0.00417 0.00840 0.02498 127 3PX -0.00026 0.00258 -0.00128 0.00254 0.00756 128 3PY -0.00052 0.00519 0.00254 -0.00271 0.01522 129 3PZ -0.00154 0.01545 0.00756 0.01522 0.01673 130 4XX 0.00000 -0.00025 0.00000 -0.00006 -0.00018 131 4YY 0.00000 -0.00013 0.00010 -0.00022 0.00017 132 4ZZ -0.00005 0.00118 0.00072 0.00144 -0.00085 133 4XY -0.00001 0.00017 0.00008 0.00000 0.00038 134 4XZ -0.00003 0.00049 0.00024 0.00038 0.00055 135 4YZ -0.00006 0.00099 0.00038 -0.00008 0.00112 36 37 38 39 40 36 3S 0.29847 37 3PX 0.00000 0.08606 38 3PY 0.00000 0.00000 0.07853 39 3PZ 0.00000 0.00000 0.00000 0.04901 40 4XX -0.00311 0.00000 0.00000 0.00000 0.00156 41 4YY -0.00369 0.00000 0.00000 0.00000 -0.00010 42 4ZZ -0.00597 0.00000 0.00000 0.00000 -0.00014 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00006 0.00000 0.00000 0.00018 0.00000 47 2S -0.00088 0.00000 0.00000 -0.00203 0.00000 48 2PX 0.00000 -0.00045 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00012 0.00000 0.00000 50 2PZ -0.00356 0.00000 0.00000 -0.00491 0.00000 51 3S -0.00226 0.00000 0.00001 -0.00637 -0.00002 52 3PX 0.00000 -0.00134 0.00000 0.00000 0.00000 53 3PY -0.00001 0.00000 -0.00002 0.00000 0.00000 54 3PZ -0.00635 0.00000 0.00000 -0.00569 -0.00006 55 4XX -0.00002 0.00000 0.00000 -0.00006 0.00000 56 4YY 0.00000 0.00000 0.00000 -0.00009 0.00000 57 4ZZ 0.00008 0.00000 0.00000 0.00043 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 61 7 C 1S 0.00006 0.00000 0.00017 0.00000 0.00000 62 2S -0.00088 0.00000 -0.00204 0.00001 0.00000 63 2PX 0.00000 -0.00045 0.00000 0.00000 0.00000 64 2PY -0.00191 0.00000 -0.00249 -0.00153 0.00000 65 2PZ -0.00164 0.00000 -0.00093 -0.00007 0.00000 66 3S -0.00226 0.00000 -0.00721 0.00085 -0.00002 67 3PX 0.00000 -0.00134 0.00000 0.00000 0.00000 68 3PY -0.00235 0.00000 -0.00281 -0.00189 -0.00005 69 3PZ -0.00401 0.00000 -0.00106 0.00005 0.00000 70 4XX -0.00002 0.00000 -0.00003 -0.00003 0.00000 71 4YY -0.00013 0.00000 -0.00005 -0.00003 0.00000 72 4ZZ 0.00014 0.00000 0.00020 0.00003 0.00000 73 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00008 0.00000 0.00015 0.00003 0.00000 76 8 H 1S 0.04381 0.00864 0.01718 0.03635 -0.00110 77 2S 0.02313 0.00711 0.01413 0.03043 -0.00154 78 3PX 0.00023 0.00043 0.00006 0.00006 -0.00001 79 3PY 0.00046 0.00006 0.00021 0.00011 -0.00002 80 3PZ 0.00105 0.00012 0.00025 -0.00009 -0.00006 81 9 H 1S 0.04381 0.00864 0.05344 0.00010 -0.00110 82 2S 0.02313 0.00710 0.04449 0.00008 -0.00154 83 3PX 0.00023 0.00043 0.00012 0.00000 -0.00001 84 3PY 0.00151 0.00018 0.00006 0.00000 -0.00008 85 3PZ 0.00000 0.00000 0.00000 0.00043 0.00000 86 10 H 1S 0.04381 0.06207 0.00003 0.00008 0.00507 87 2S 0.02313 0.05158 0.00002 0.00006 0.00430 88 3PX 0.00174 0.00018 0.00000 0.00000 0.00007 89 3PY 0.00000 0.00000 0.00062 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00043 0.00000 91 11 H 1S 0.00009 0.00001 0.00001 0.00017 0.00000 92 2S 0.00113 0.00001 0.00002 0.00194 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S -0.00038 -0.00022 0.00000 -0.00033 0.00000 97 2S -0.00126 0.00012 0.00000 -0.00052 0.00005 98 3PX -0.00001 0.00000 0.00000 -0.00001 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ -0.00001 0.00001 0.00000 -0.00002 0.00000 101 13 H 1S -0.00038 -0.00007 -0.00015 -0.00033 0.00000 102 2S -0.00126 -0.00010 0.00022 -0.00052 -0.00001 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY -0.00001 0.00000 0.00000 -0.00001 0.00000 105 3PZ -0.00001 0.00000 0.00001 -0.00002 0.00000 106 14 H 1S -0.00038 -0.00022 -0.00010 -0.00023 0.00000 107 2S -0.00126 0.00012 -0.00004 -0.00049 0.00005 108 3PX -0.00001 0.00000 -0.00001 0.00000 0.00000 109 3PY -0.00001 0.00001 -0.00001 -0.00001 0.00000 110 3PZ -0.00001 0.00001 0.00000 0.00000 0.00000 111 15 H 1S 0.00009 0.00001 0.00009 0.00009 0.00000 112 2S 0.00113 0.00001 0.00128 0.00068 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S -0.00038 -0.00007 -0.00049 0.00002 0.00000 117 2S -0.00126 -0.00010 -0.00020 -0.00010 -0.00001 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY -0.00002 0.00000 -0.00002 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00086 -0.00002 -0.00004 -0.00012 0.00000 122 2S -0.01291 0.00023 0.00046 0.00136 -0.00017 123 2PX 0.00106 -0.00258 0.00070 0.00207 0.00006 124 2PY 0.00213 0.00070 -0.00236 0.00417 -0.00013 125 2PZ 0.00635 0.00207 0.00417 0.00534 -0.00038 126 3S -0.04566 0.00058 0.00117 0.00348 -0.00078 127 3PX 0.00068 -0.00357 0.00101 0.00300 -0.00045 128 3PY 0.00137 0.00101 -0.00480 0.00604 -0.00033 129 3PZ 0.00408 0.00300 0.00604 0.00032 -0.00099 130 4XX -0.00053 -0.00038 0.00002 0.00007 0.00002 131 4YY -0.00007 0.00016 -0.00064 0.00056 -0.00001 132 4ZZ 0.00218 0.00057 0.00115 -0.00062 -0.00006 133 4XY 0.00009 0.00011 0.00001 0.00009 0.00000 134 4XZ 0.00028 0.00032 0.00009 0.00005 0.00000 135 4YZ 0.00056 0.00009 0.00012 0.00011 -0.00003 41 42 43 44 45 41 4YY 0.00130 42 4ZZ -0.00003 0.00167 43 4XY 0.00000 0.00000 0.00060 44 4XZ 0.00000 0.00000 0.00000 0.00075 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00127 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00002 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ -0.00001 0.00015 0.00000 0.00000 0.00000 51 3S 0.00000 0.00008 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 54 3PZ -0.00009 0.00043 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00002 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00010 -0.00002 0.00000 0.00000 0.00004 65 2PZ 0.00003 0.00000 0.00000 0.00000 0.00000 66 3S 0.00024 -0.00011 0.00000 0.00000 -0.00004 67 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 68 3PY 0.00043 -0.00024 0.00000 0.00000 0.00003 69 3PZ 0.00015 -0.00003 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S -0.00080 0.00093 0.00046 0.00111 0.00220 77 2S -0.00081 0.00155 0.00008 0.00020 0.00040 78 3PX -0.00003 -0.00003 0.00000 -0.00002 0.00002 79 3PY 0.00000 -0.00007 0.00000 0.00002 -0.00001 80 3PZ -0.00005 0.00001 0.00003 0.00002 0.00004 81 9 H 1S 0.00345 -0.00114 0.00156 0.00000 0.00001 82 2S 0.00334 -0.00220 0.00028 0.00000 0.00000 83 3PX -0.00003 -0.00001 -0.00002 0.00000 0.00000 84 3PY 0.00004 -0.00004 0.00005 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00002 -0.00008 86 10 H 1S -0.00117 -0.00114 0.00000 0.00001 0.00000 87 2S -0.00222 -0.00220 0.00000 0.00000 0.00000 88 3PX -0.00005 -0.00005 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 -0.00007 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 91 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S -0.00001 -0.00005 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00005 -0.00005 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00002 -0.00003 0.00001 -0.00001 -0.00001 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00002 0.00001 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00001 0.00002 0.00000 0.00000 -0.00001 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 -0.00004 -0.00001 -0.00002 -0.00005 122 2S -0.00006 0.00133 0.00020 0.00058 0.00117 123 2PX 0.00006 0.00080 0.00003 0.00008 0.00056 124 2PY -0.00014 0.00162 0.00003 0.00056 0.00004 125 2PZ -0.00006 0.00017 0.00056 0.00110 0.00220 126 3S -0.00012 0.00342 0.00020 0.00058 0.00117 127 3PX 0.00008 0.00097 0.00008 0.00024 0.00029 128 3PY -0.00075 0.00196 -0.00002 0.00029 -0.00005 129 3PZ -0.00002 0.00040 0.00029 0.00030 0.00061 130 4XX -0.00002 -0.00006 0.00000 0.00000 -0.00002 131 4YY 0.00002 -0.00008 0.00000 -0.00002 0.00000 132 4ZZ -0.00007 0.00007 0.00003 -0.00003 -0.00006 133 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 134 4XZ -0.00003 -0.00002 0.00000 -0.00001 0.00005 135 4YZ 0.00000 -0.00005 0.00000 0.00005 0.00003 46 47 48 49 50 46 6 C 1S 2.05256 47 2S -0.01294 0.31571 48 2PX 0.00000 0.00000 0.42312 49 2PY 0.00000 0.00000 0.00000 0.40811 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.34686 51 3S -0.03272 0.23337 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10716 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09987 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.07016 55 4XX -0.00111 -0.00554 0.00000 0.00000 0.00000 56 4YY -0.00111 -0.00559 0.00000 0.00000 0.00000 57 4ZZ -0.00111 -0.00583 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00005 0.00000 -0.00018 -0.00003 63 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 64 2PY 0.00000 -0.00014 0.00000 -0.00046 -0.00027 65 2PZ 0.00000 -0.00008 0.00000 -0.00020 -0.00001 66 3S 0.00006 -0.00088 0.00000 -0.00343 -0.00013 67 3PX 0.00000 0.00000 -0.00045 0.00000 0.00000 68 3PY 0.00009 -0.00100 0.00000 -0.00245 -0.00156 69 3PZ 0.00009 -0.00103 0.00000 -0.00095 -0.00008 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00002 0.00001 72 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00001 0.00000 0.00007 0.00003 76 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00009 0.00000 0.00000 0.00040 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 82 2S 0.00000 -0.00014 0.00001 0.00013 -0.00032 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 87 2S 0.00000 -0.00014 0.00013 0.00000 -0.00032 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 H 1S -0.00191 0.03121 0.01220 0.02454 0.06373 92 2S -0.00100 0.01456 0.00648 0.01304 0.03340 93 3PX -0.00003 0.00038 0.00053 0.00022 0.00037 94 3PY -0.00007 0.00076 0.00022 0.00013 0.00076 95 3PZ -0.00016 0.00194 0.00054 0.00109 0.00095 96 12 H 1S -0.00191 0.03122 0.10042 0.00001 0.00004 97 2S -0.00100 0.01456 0.05289 0.00001 0.00002 98 3PX -0.00026 0.00308 0.00294 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00105 0.00000 100 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00085 101 13 H 1S -0.00191 0.03121 0.01219 0.08824 0.00003 102 2S -0.00100 0.01455 0.00648 0.04643 0.00002 103 3PX -0.00003 0.00038 0.00053 0.00059 0.00000 104 3PY -0.00023 0.00270 0.00076 0.00210 0.00000 105 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00085 106 14 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 107 2S 0.00000 -0.00014 0.00013 -0.00021 -0.00011 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 112 2S 0.00000 -0.00014 0.00001 -0.00014 -0.00006 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00009 0.00000 0.00027 0.00013 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 -0.00007 -0.00009 -0.00018 -0.00055 122 2S -0.00003 0.00136 0.00195 0.00387 0.01172 123 2PX -0.00005 0.00172 -0.00062 0.00209 0.00632 124 2PY -0.00009 0.00342 0.00209 0.00073 0.01256 125 2PZ -0.00028 0.01035 0.00632 0.01256 0.02745 126 3S 0.00019 -0.00333 0.00417 0.00829 0.02509 127 3PX -0.00026 0.00258 -0.00128 0.00251 0.00760 128 3PY -0.00051 0.00513 0.00251 -0.00270 0.01509 129 3PZ -0.00155 0.01552 0.00760 0.01509 0.01698 130 4XX 0.00000 -0.00025 0.00000 -0.00006 -0.00018 131 4YY 0.00000 -0.00013 0.00010 -0.00022 0.00016 132 4ZZ -0.00006 0.00119 0.00072 0.00144 -0.00085 133 4XY -0.00001 0.00016 0.00008 0.00000 0.00038 134 4XZ -0.00003 0.00049 0.00024 0.00038 0.00056 135 4YZ -0.00006 0.00098 0.00038 -0.00008 0.00112 51 52 53 54 55 51 3S 0.29847 52 3PX 0.00000 0.08606 53 3PY 0.00000 0.00000 0.07873 54 3PZ 0.00000 0.00000 0.00000 0.04882 55 4XX -0.00311 0.00000 0.00000 0.00000 0.00156 56 4YY -0.00368 0.00000 0.00000 0.00000 -0.00010 57 4ZZ -0.00599 0.00000 0.00000 0.00000 -0.00014 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 C 1S 0.00006 0.00000 0.00017 0.00000 0.00000 62 2S -0.00088 0.00000 -0.00203 0.00001 0.00000 63 2PX 0.00000 -0.00045 0.00000 0.00000 0.00000 64 2PY -0.00190 0.00000 -0.00247 -0.00155 0.00000 65 2PZ -0.00166 0.00000 -0.00094 -0.00007 0.00000 66 3S -0.00226 0.00000 -0.00720 0.00084 -0.00002 67 3PX 0.00000 -0.00134 0.00000 0.00000 0.00000 68 3PY -0.00232 0.00000 -0.00278 -0.00190 -0.00005 69 3PZ -0.00404 0.00000 -0.00107 0.00004 0.00000 70 4XX -0.00002 0.00000 -0.00003 -0.00003 0.00000 71 4YY -0.00013 0.00000 -0.00005 -0.00003 0.00000 72 4ZZ 0.00014 0.00000 0.00020 0.00003 0.00000 73 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00008 0.00000 0.00015 0.00003 0.00000 76 8 H 1S 0.00009 0.00001 0.00001 0.00017 0.00000 77 2S 0.00113 0.00001 0.00002 0.00194 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S -0.00038 -0.00007 -0.00015 -0.00033 0.00000 82 2S -0.00126 -0.00010 0.00023 -0.00053 -0.00001 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY -0.00001 0.00000 0.00000 -0.00001 0.00000 85 3PZ -0.00001 0.00000 0.00001 -0.00002 0.00000 86 10 H 1S -0.00038 -0.00022 0.00000 -0.00033 0.00000 87 2S -0.00126 0.00012 0.00000 -0.00053 0.00005 88 3PX -0.00001 0.00000 0.00000 -0.00001 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ -0.00001 0.00001 0.00000 -0.00002 0.00000 91 11 H 1S 0.04381 0.00864 0.01737 0.03616 -0.00110 92 2S 0.02313 0.00711 0.01429 0.03027 -0.00154 93 3PX 0.00023 0.00043 0.00006 0.00006 -0.00001 94 3PY 0.00046 0.00006 0.00021 0.00012 -0.00002 95 3PZ 0.00105 0.00012 0.00025 -0.00009 -0.00006 96 12 H 1S 0.04381 0.06207 0.00003 0.00008 0.00507 97 2S 0.02313 0.05158 0.00002 0.00006 0.00430 98 3PX 0.00174 0.00018 0.00000 0.00000 0.00007 99 3PY 0.00000 0.00000 0.00062 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00043 0.00000 101 13 H 1S 0.04381 0.00864 0.05347 0.00006 -0.00110 102 2S 0.02313 0.00710 0.04451 0.00005 -0.00154 103 3PX 0.00023 0.00043 0.00012 0.00000 -0.00001 104 3PY 0.00151 0.00018 0.00006 0.00000 -0.00008 105 3PZ 0.00000 0.00000 0.00000 0.00043 0.00000 106 14 H 1S -0.00038 -0.00022 -0.00010 -0.00023 0.00000 107 2S -0.00126 0.00012 -0.00003 -0.00049 0.00005 108 3PX -0.00001 0.00000 -0.00001 0.00000 0.00000 109 3PY -0.00001 0.00001 -0.00001 -0.00001 0.00000 110 3PZ -0.00001 0.00001 0.00000 0.00000 0.00000 111 15 H 1S -0.00038 -0.00007 -0.00049 0.00002 0.00000 112 2S -0.00126 -0.00010 -0.00020 -0.00010 -0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY -0.00002 0.00000 -0.00002 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00009 0.00001 0.00009 0.00009 0.00000 117 2S 0.00113 0.00001 0.00127 0.00069 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00086 -0.00002 -0.00004 -0.00012 0.00000 122 2S -0.01291 0.00023 0.00045 0.00136 -0.00017 123 2PX 0.00106 -0.00258 0.00069 0.00208 0.00006 124 2PY 0.00211 0.00069 -0.00238 0.00413 -0.00012 125 2PZ 0.00637 0.00208 0.00413 0.00543 -0.00038 126 3S -0.04566 0.00058 0.00115 0.00349 -0.00077 127 3PX 0.00068 -0.00357 0.00100 0.00301 -0.00045 128 3PY 0.00135 0.00100 -0.00478 0.00598 -0.00033 129 3PZ 0.00410 0.00301 0.00599 0.00041 -0.00100 130 4XX -0.00053 -0.00038 0.00002 0.00007 0.00002 131 4YY -0.00009 0.00016 -0.00063 0.00055 -0.00001 132 4ZZ 0.00220 0.00057 0.00114 -0.00061 -0.00006 133 4XY 0.00009 0.00011 0.00001 0.00009 0.00000 134 4XZ 0.00028 0.00033 0.00009 0.00005 0.00000 135 4YZ 0.00055 0.00009 0.00013 0.00011 -0.00003 56 57 58 59 60 56 4YY 0.00130 57 4ZZ -0.00003 0.00168 58 4XY 0.00000 0.00000 0.00060 59 4XZ 0.00000 0.00000 0.00000 0.00075 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 61 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00002 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00010 -0.00002 0.00000 0.00000 0.00004 65 2PZ 0.00003 0.00000 0.00000 0.00000 0.00000 66 3S 0.00024 -0.00012 0.00000 0.00000 -0.00004 67 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 68 3PY 0.00042 -0.00024 0.00000 0.00000 0.00003 69 3PZ 0.00015 -0.00003 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00005 -0.00005 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00001 -0.00005 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 H 1S -0.00080 0.00091 0.00046 0.00110 0.00221 92 2S -0.00079 0.00153 0.00008 0.00020 0.00040 93 3PX -0.00003 -0.00003 0.00000 -0.00002 0.00002 94 3PY 0.00000 -0.00007 0.00000 0.00002 0.00000 95 3PZ -0.00005 0.00001 0.00003 0.00002 0.00004 96 12 H 1S -0.00117 -0.00114 0.00000 0.00001 0.00000 97 2S -0.00222 -0.00220 0.00000 0.00000 0.00000 98 3PX -0.00005 -0.00005 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 -0.00007 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 101 13 H 1S 0.00346 -0.00114 0.00156 0.00000 0.00001 102 2S 0.00334 -0.00220 0.00028 0.00000 0.00000 103 3PX -0.00003 -0.00001 -0.00002 0.00000 0.00000 104 3PY 0.00004 -0.00004 0.00005 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00002 -0.00008 106 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00002 -0.00003 0.00001 -0.00001 -0.00001 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00001 0.00002 0.00000 0.00000 -0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00002 0.00001 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 -0.00004 -0.00001 -0.00002 -0.00005 122 2S -0.00006 0.00134 0.00019 0.00058 0.00116 123 2PX 0.00005 0.00081 0.00003 0.00008 0.00056 124 2PY -0.00013 0.00161 0.00003 0.00056 0.00003 125 2PZ -0.00008 0.00019 0.00056 0.00111 0.00220 126 3S -0.00014 0.00345 0.00019 0.00059 0.00116 127 3PX 0.00007 0.00098 0.00008 0.00024 0.00028 128 3PY -0.00074 0.00195 -0.00002 0.00028 -0.00005 129 3PZ -0.00005 0.00043 0.00028 0.00031 0.00061 130 4XX -0.00002 -0.00006 0.00000 0.00000 -0.00002 131 4YY 0.00002 -0.00008 0.00000 -0.00002 0.00000 132 4ZZ -0.00007 0.00007 0.00003 -0.00003 -0.00006 133 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 134 4XZ -0.00003 -0.00002 0.00000 -0.00001 0.00005 135 4YZ 0.00000 -0.00005 0.00000 0.00005 0.00003 61 62 63 64 65 61 7 C 1S 2.05256 62 2S -0.01294 0.31571 63 2PX 0.00000 0.00000 0.42314 64 2PY 0.00000 0.00000 0.00000 0.31661 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.43834 66 3S -0.03272 0.23336 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10716 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.05548 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.11454 70 4XX -0.00111 -0.00554 0.00000 0.00000 0.00000 71 4YY -0.00111 -0.00594 0.00000 0.00000 0.00000 72 4ZZ -0.00111 -0.00548 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 77 2S 0.00000 -0.00014 0.00001 -0.00028 0.00008 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00000 0.00009 0.00000 0.00033 0.00007 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 87 2S 0.00000 -0.00014 0.00013 -0.00027 -0.00005 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 92 2S 0.00000 -0.00014 0.00001 -0.00028 0.00008 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 97 2S 0.00000 -0.00014 0.00013 -0.00027 -0.00005 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00009 0.00000 0.00033 0.00007 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S -0.00191 0.03121 0.10042 0.00006 0.00000 107 2S -0.00100 0.01455 0.05289 0.00003 0.00000 108 3PX -0.00026 0.00308 0.00294 0.00000 0.00000 109 3PY 0.00000 0.00000 -0.00001 0.00075 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00115 111 15 H 1S -0.00191 0.03122 0.01220 0.01992 0.06836 112 2S -0.00100 0.01456 0.00648 0.01035 0.03609 113 3PX -0.00003 0.00038 0.00053 0.00008 0.00051 114 3PY -0.00005 0.00060 0.00016 0.00004 0.00138 115 3PZ -0.00018 0.00210 0.00060 0.00105 0.00046 116 16 H 1S -0.00191 0.03122 0.01220 0.01964 0.06863 117 2S -0.00100 0.01456 0.00648 0.01021 0.03623 118 3PX -0.00003 0.00038 0.00053 0.00008 0.00052 119 3PY -0.00005 0.00059 0.00016 0.00005 0.00137 120 3PZ -0.00018 0.00211 0.00060 0.00104 0.00047 121 17 N 1S 0.00000 -0.00007 -0.00009 -0.00073 0.00000 122 2S -0.00003 0.00136 0.00195 0.01559 0.00000 123 2PX -0.00005 0.00172 -0.00062 0.00840 0.00000 124 2PY -0.00037 0.01377 0.00840 0.05321 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00010 126 3S 0.00019 -0.00333 0.00417 0.03338 0.00000 127 3PX -0.00026 0.00258 -0.00128 0.01010 0.00000 128 3PY -0.00206 0.02065 0.01010 0.04180 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00267 130 4XX 0.00000 -0.00025 0.00000 -0.00024 0.00000 131 4YY -0.00011 0.00233 0.00122 0.00068 0.00000 132 4ZZ 0.00000 -0.00029 -0.00002 -0.00060 0.00000 133 4XY -0.00004 0.00066 0.00032 0.00122 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00010 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00149 66 67 68 69 70 66 3S 0.29846 67 3PX 0.00000 0.08606 68 3PY 0.00000 0.00000 0.03405 69 3PZ 0.00000 0.00000 0.00000 0.09349 70 4XX -0.00311 0.00000 0.00000 0.00000 0.00156 71 4YY -0.00712 0.00000 0.00000 0.00000 -0.00016 72 4ZZ -0.00254 0.00000 0.00000 0.00000 -0.00008 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S -0.00038 -0.00007 -0.00007 -0.00040 0.00000 77 2S -0.00126 -0.00010 -0.00048 0.00018 -0.00001 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 -0.00001 0.00002 0.00000 80 3PZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 81 9 H 1S 0.00009 0.00001 0.00017 0.00001 0.00000 82 2S 0.00113 0.00001 0.00165 0.00031 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S -0.00038 -0.00022 -0.00039 0.00007 0.00000 87 2S -0.00126 0.00012 -0.00075 0.00023 0.00005 88 3PX -0.00001 0.00000 -0.00001 0.00000 0.00000 89 3PY -0.00001 0.00001 -0.00001 0.00000 0.00000 90 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 91 11 H 1S -0.00038 -0.00007 -0.00007 -0.00040 0.00000 92 2S -0.00126 -0.00010 -0.00047 0.00017 -0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 -0.00001 0.00002 0.00000 95 3PZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 96 12 H 1S -0.00038 -0.00022 -0.00039 0.00006 0.00000 97 2S -0.00126 0.00012 -0.00075 0.00023 0.00005 98 3PX -0.00001 0.00000 -0.00001 0.00000 0.00000 99 3PY -0.00001 0.00001 -0.00001 0.00000 0.00000 100 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 101 13 H 1S 0.00009 0.00001 0.00017 0.00001 0.00000 102 2S 0.00113 0.00001 0.00164 0.00032 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.04381 0.06207 0.00010 0.00000 0.00507 107 2S 0.02314 0.05158 0.00008 0.00000 0.00430 108 3PX 0.00174 0.00018 0.00000 0.00000 0.00007 109 3PY 0.00000 0.00000 0.00033 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00071 0.00000 111 15 H 1S 0.04380 0.00864 0.00964 0.04389 -0.00110 112 2S 0.02313 0.00711 0.00819 0.03636 -0.00154 113 3PX 0.00023 0.00043 0.00000 0.00012 -0.00001 114 3PY 0.00030 0.00003 0.00003 0.00031 -0.00002 115 3PZ 0.00121 0.00015 0.00018 -0.00004 -0.00006 116 16 H 1S 0.04380 0.00864 0.00949 0.04404 -0.00110 117 2S 0.02313 0.00711 0.00806 0.03649 -0.00154 118 3PX 0.00023 0.00043 0.00000 0.00012 -0.00001 119 3PY 0.00029 0.00003 0.00003 0.00031 -0.00002 120 3PZ 0.00122 0.00015 0.00018 -0.00004 -0.00006 121 17 N 1S 0.00086 -0.00002 -0.00015 0.00000 0.00000 122 2S -0.01291 0.00023 0.00181 0.00000 -0.00017 123 2PX 0.00106 -0.00258 0.00277 0.00000 0.00006 124 2PY 0.00848 0.00277 0.01341 0.00000 -0.00050 125 2PZ 0.00000 0.00000 0.00000 -0.00209 0.00000 126 3S -0.04567 0.00058 0.00465 0.00000 -0.00078 127 3PX 0.00068 -0.00357 0.00401 0.00000 -0.00045 128 3PY 0.00545 0.00401 0.00896 0.00000 -0.00133 129 3PZ 0.00000 0.00000 0.00000 -0.00135 0.00000 130 4XX -0.00053 -0.00038 0.00009 0.00000 0.00002 131 4YY 0.00360 0.00083 0.00049 0.00000 -0.00010 132 4ZZ -0.00094 0.00000 -0.00074 0.00000 0.00000 133 4XY 0.00037 0.00043 0.00017 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00008 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00093 0.00000 71 72 73 74 75 71 4YY 0.00211 72 4ZZ -0.00011 0.00136 73 4XY 0.00000 0.00000 0.00082 74 4XZ 0.00000 0.00000 0.00000 0.00053 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00093 76 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00002 0.00005 0.00000 0.00000 -0.00003 78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 82 2S 0.00001 -0.00001 0.00000 0.00000 -0.00001 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00005 0.00000 -0.00001 0.00001 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00002 0.00005 0.00000 0.00000 -0.00003 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S -0.00005 0.00000 -0.00001 0.00001 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00001 -0.00001 0.00000 0.00000 -0.00001 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S -0.00112 -0.00118 0.00001 0.00000 0.00000 107 2S -0.00219 -0.00223 0.00000 0.00000 0.00000 108 3PX -0.00005 -0.00005 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 -0.00005 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 111 15 H 1S -0.00119 0.00167 0.00033 0.00123 0.00184 112 2S -0.00120 0.00198 0.00006 0.00022 0.00036 113 3PX -0.00003 -0.00003 -0.00001 -0.00002 0.00002 114 3PY 0.00000 -0.00003 0.00000 0.00004 -0.00001 115 3PZ -0.00008 0.00002 0.00002 0.00001 0.00002 116 16 H 1S -0.00119 0.00169 0.00032 0.00124 0.00183 117 2S -0.00122 0.00200 0.00006 0.00022 0.00035 118 3PX -0.00003 -0.00003 -0.00001 -0.00002 0.00002 119 3PY 0.00000 -0.00003 0.00000 0.00003 -0.00001 120 3PZ -0.00008 0.00002 0.00002 0.00001 0.00002 121 17 N 1S -0.00009 0.00000 -0.00003 0.00000 0.00000 122 2S 0.00261 -0.00017 0.00078 0.00000 0.00000 123 2PX 0.00146 -0.00004 0.00010 0.00000 0.00000 124 2PY 0.00335 -0.00064 0.00220 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00006 0.00112 126 3S 0.00580 -0.00132 0.00078 0.00000 0.00000 127 3PX 0.00157 -0.00023 0.00032 0.00000 0.00000 128 3PY 0.00360 -0.00270 0.00075 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00010 0.00124 130 4XX -0.00010 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00001 -0.00001 0.00002 0.00000 0.00000 132 4ZZ -0.00002 0.00002 -0.00003 0.00000 0.00000 133 4XY 0.00002 -0.00003 -0.00001 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 135 4YZ 0.00000 0.00000 0.00000 0.00003 -0.00014 76 77 78 79 80 76 8 H 1S 0.21394 77 2S 0.09195 0.10133 78 3PX 0.00000 0.00000 0.00016 79 3PY 0.00000 0.00000 0.00000 0.00018 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 81 9 H 1S -0.00040 -0.00527 0.00000 0.00008 0.00000 82 2S -0.00527 -0.01262 0.00000 0.00023 -0.00006 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00005 0.00003 0.00000 0.00000 0.00000 85 3PZ 0.00004 0.00014 0.00000 0.00000 0.00000 86 10 H 1S -0.00040 -0.00527 0.00008 0.00000 0.00000 87 2S -0.00527 -0.01262 0.00025 -0.00002 -0.00006 88 3PX 0.00003 -0.00002 0.00000 0.00000 0.00000 89 3PY 0.00001 0.00005 0.00000 0.00000 0.00000 90 3PZ 0.00004 0.00014 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 107 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00001 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 117 2S 0.00031 0.00251 0.00000 0.00001 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 125 2PZ -0.00029 -0.00480 0.00000 0.00000 0.00002 126 3S -0.00204 -0.00466 0.00000 0.00001 0.00000 127 3PX -0.00006 -0.00005 -0.00001 0.00000 0.00000 128 3PY -0.00012 -0.00010 0.00000 -0.00002 0.00001 129 3PZ -0.00400 -0.01246 0.00001 0.00002 0.00017 130 4XX -0.00001 -0.00014 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00018 0.00000 0.00000 0.00000 132 4ZZ 0.00016 0.00074 0.00000 0.00000 0.00001 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 81 82 83 84 85 81 9 H 1S 0.21394 82 2S 0.09195 0.10133 83 3PX 0.00000 0.00000 0.00016 84 3PY 0.00000 0.00000 0.00000 0.00047 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 86 10 H 1S -0.00040 -0.00527 0.00008 0.00001 0.00000 87 2S -0.00527 -0.01262 0.00025 -0.00008 0.00000 88 3PX 0.00003 -0.00002 0.00000 0.00000 0.00000 89 3PY 0.00005 0.00019 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 97 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 102 2S 0.00031 0.00251 0.00000 0.00000 0.00002 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PY -0.00021 -0.00352 0.00000 0.00000 0.00000 125 2PZ -0.00008 -0.00125 0.00000 0.00001 0.00001 126 3S -0.00204 -0.00466 0.00000 -0.00003 0.00004 127 3PX -0.00006 -0.00005 -0.00001 0.00000 0.00000 128 3PY -0.00230 -0.00846 0.00000 0.00003 0.00007 129 3PZ -0.00182 -0.00409 0.00001 0.00003 0.00004 130 4XX -0.00001 -0.00014 0.00000 0.00000 0.00000 131 4YY 0.00009 0.00070 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00029 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 135 4YZ 0.00007 0.00012 0.00000 0.00000 0.00000 86 87 88 89 90 86 10 H 1S 0.21394 87 2S 0.09195 0.10133 88 3PX 0.00000 0.00000 0.00050 89 3PY 0.00000 0.00000 0.00000 0.00012 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 91 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 12 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 97 2S 0.00031 0.00251 0.00000 0.00000 0.00002 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 101 13 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 102 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 107 2S 0.00031 0.00251 0.00000 0.00001 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00001 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 117 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00018 -0.00309 0.00000 0.00000 0.00000 124 2PY -0.00003 -0.00042 0.00000 0.00000 0.00000 125 2PZ -0.00008 -0.00126 0.00000 0.00000 0.00001 126 3S -0.00204 -0.00466 -0.00004 0.00001 0.00004 127 3PX -0.00175 -0.00711 0.00001 0.00002 0.00005 128 3PY -0.00061 -0.00138 0.00000 -0.00001 0.00003 129 3PZ -0.00182 -0.00411 0.00000 0.00003 0.00004 130 4XX 0.00006 0.00066 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00016 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00029 0.00000 0.00000 0.00000 133 4XY 0.00002 0.00004 0.00000 0.00000 0.00000 134 4XZ 0.00007 0.00013 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 91 92 93 94 95 91 11 H 1S 0.21394 92 2S 0.09195 0.10133 93 3PX 0.00000 0.00000 0.00016 94 3PY 0.00000 0.00000 0.00000 0.00018 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 96 12 H 1S -0.00040 -0.00527 0.00008 0.00000 0.00000 97 2S -0.00527 -0.01262 0.00025 -0.00002 -0.00006 98 3PX 0.00003 -0.00002 0.00000 0.00000 0.00000 99 3PY 0.00001 0.00005 0.00000 0.00000 0.00000 100 3PZ 0.00004 0.00014 0.00000 0.00000 0.00000 101 13 H 1S -0.00040 -0.00527 0.00000 0.00008 0.00000 102 2S -0.00527 -0.01262 0.00000 0.00023 -0.00006 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00005 0.00003 0.00000 0.00000 0.00000 105 3PZ 0.00004 0.00014 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 107 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 112 2S 0.00031 0.00251 0.00000 0.00001 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00001 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 125 2PZ -0.00029 -0.00480 0.00000 0.00000 0.00002 126 3S -0.00204 -0.00466 0.00000 0.00001 0.00000 127 3PX -0.00006 -0.00005 -0.00001 0.00000 0.00000 128 3PY -0.00012 -0.00009 0.00000 -0.00002 0.00001 129 3PZ -0.00400 -0.01247 0.00001 0.00002 0.00017 130 4XX -0.00001 -0.00014 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00018 0.00000 0.00000 0.00000 132 4ZZ 0.00016 0.00074 0.00000 0.00000 0.00001 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 96 97 98 99 100 96 12 H 1S 0.21394 97 2S 0.09195 0.10133 98 3PX 0.00000 0.00000 0.00050 99 3PY 0.00000 0.00000 0.00000 0.00012 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 101 13 H 1S -0.00040 -0.00527 0.00003 0.00005 0.00000 102 2S -0.00527 -0.01262 -0.00002 0.00019 0.00000 103 3PX 0.00008 0.00025 0.00000 0.00000 0.00000 104 3PY 0.00001 -0.00008 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 14 H 1S 0.00000 0.00031 0.00000 0.00000 0.00000 107 2S 0.00031 0.00251 0.00000 0.00001 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 112 2S -0.00003 -0.00032 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00001 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00018 -0.00309 0.00000 0.00000 0.00000 124 2PY -0.00003 -0.00042 0.00000 0.00000 0.00000 125 2PZ -0.00008 -0.00126 0.00000 0.00000 0.00001 126 3S -0.00204 -0.00466 -0.00004 0.00001 0.00004 127 3PX -0.00175 -0.00712 0.00001 0.00002 0.00005 128 3PY -0.00060 -0.00136 0.00000 -0.00001 0.00003 129 3PZ -0.00183 -0.00412 0.00000 0.00003 0.00004 130 4XX 0.00006 0.00066 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00016 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00029 0.00000 0.00000 0.00000 133 4XY 0.00002 0.00004 0.00000 0.00000 0.00000 134 4XZ 0.00007 0.00013 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 101 102 103 104 105 101 13 H 1S 0.21394 102 2S 0.09195 0.10133 103 3PX 0.00000 0.00000 0.00016 104 3PY 0.00000 0.00000 0.00000 0.00047 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 106 14 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PY -0.00021 -0.00351 0.00000 0.00000 0.00000 125 2PZ -0.00008 -0.00127 0.00000 0.00001 0.00001 126 3S -0.00204 -0.00466 0.00000 -0.00003 0.00004 127 3PX -0.00006 -0.00005 -0.00001 0.00000 0.00000 128 3PY -0.00229 -0.00842 0.00000 0.00003 0.00007 129 3PZ -0.00183 -0.00414 0.00001 0.00003 0.00004 130 4XX -0.00001 -0.00014 0.00000 0.00000 0.00000 131 4YY 0.00009 0.00070 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00029 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 135 4YZ 0.00007 0.00012 0.00000 0.00000 0.00000 106 107 108 109 110 106 14 H 1S 0.21394 107 2S 0.09195 0.10133 108 3PX 0.00000 0.00000 0.00050 109 3PY 0.00000 0.00000 0.00000 0.00009 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 111 15 H 1S -0.00040 -0.00527 0.00003 0.00001 0.00004 112 2S -0.00527 -0.01262 -0.00002 0.00005 0.00014 113 3PX 0.00008 0.00025 0.00000 0.00000 0.00000 114 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 115 3PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00003 0.00001 0.00004 117 2S -0.00527 -0.01262 -0.00002 0.00005 0.00014 118 3PX 0.00008 0.00025 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 120 3PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00018 -0.00309 0.00000 0.00000 0.00000 124 2PY -0.00011 -0.00168 0.00000 0.00001 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 -0.00004 0.00005 0.00000 127 3PX -0.00175 -0.00711 0.00001 0.00006 0.00000 128 3PY -0.00243 -0.00549 0.00000 0.00010 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00006 0.00066 0.00000 0.00000 0.00000 131 4YY -0.00002 -0.00036 0.00000 0.00000 0.00000 132 4ZZ 0.00000 -0.00010 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00018 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21394 112 2S 0.09195 0.10133 113 3PX 0.00000 0.00000 0.00016 114 3PY 0.00000 0.00000 0.00000 0.00020 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 116 16 H 1S -0.00040 -0.00527 0.00000 0.00000 0.00009 117 2S -0.00527 -0.01262 0.00000 0.00000 0.00017 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00009 0.00017 0.00000 0.00000 0.00001 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PY -0.00023 -0.00368 0.00000 0.00002 0.00000 125 2PZ -0.00006 -0.00110 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00003 -0.00003 127 3PX -0.00006 -0.00005 -0.00001 0.00001 0.00000 128 3PY -0.00377 -0.01032 0.00001 0.00021 -0.00004 129 3PZ -0.00035 -0.00224 0.00000 0.00000 0.00000 130 4XX -0.00001 -0.00014 0.00000 0.00000 0.00000 131 4YY 0.00007 0.00012 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00017 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00008 0.00024 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21394 117 2S 0.09195 0.10133 118 3PX 0.00000 0.00000 0.00016 119 3PY 0.00000 0.00000 0.00000 0.00020 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 124 2PY -0.00023 -0.00366 0.00000 0.00002 0.00000 125 2PZ -0.00006 -0.00111 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00003 -0.00003 127 3PX -0.00006 -0.00005 -0.00001 0.00001 0.00000 128 3PY -0.00376 -0.01028 0.00001 0.00020 -0.00004 129 3PZ -0.00036 -0.00227 0.00000 0.00000 0.00000 130 4XX -0.00001 -0.00014 0.00000 0.00000 0.00000 131 4YY 0.00007 0.00011 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00018 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00008 0.00024 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40082 123 2PX 0.00000 0.00000 0.53113 124 2PY 0.00000 0.00000 0.00000 0.53113 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53113 126 3S -0.03896 0.38779 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15964 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15964 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15964 130 4XX -0.00068 -0.00459 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00459 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00459 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64201 127 3PX 0.00000 0.18057 128 3PY 0.00000 0.00000 0.18057 129 3PZ 0.00000 0.00000 0.00000 0.18057 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00163 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00014 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00014 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00151 132 4ZZ -0.00010 0.00151 133 4XY 0.00000 0.00000 0.00106 134 4XZ 0.00000 0.00000 0.00000 0.00106 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00121 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69481 3 2PX 0.55877 4 2PY 0.76606 5 2PZ 0.76605 6 3S 0.60779 7 3PX 0.10885 8 3PY 0.35082 9 3PZ 0.35082 10 4XX -0.00086 11 4YY -0.00847 12 4ZZ -0.00847 13 4XY 0.00551 14 4XZ 0.00551 15 4YZ 0.00639 16 2 H 1S 0.52577 17 2S 0.28074 18 3PX 0.00234 19 3PY 0.00724 20 3PZ 0.00229 21 3 H 1S 0.52577 22 2S 0.28074 23 3PX 0.00234 24 3PY 0.00352 25 3PZ 0.00601 26 4 H 1S 0.52577 27 2S 0.28074 28 3PX 0.00234 29 3PY 0.00353 30 3PZ 0.00599 31 5 C 1S 1.99207 32 2S 0.69481 33 2PX 0.74303 34 2PY 0.71969 35 2PZ 0.62816 36 3S 0.60778 37 3PX 0.32394 38 3PY 0.29670 39 3PZ 0.18984 40 4XX -0.00681 41 4YY -0.00798 42 4ZZ -0.00552 43 4XY 0.00437 44 4XZ 0.00579 45 4YZ 0.00976 46 6 C 1S 1.99207 47 2S 0.69481 48 2PX 0.74302 49 2PY 0.72029 50 2PZ 0.62758 51 3S 0.60778 52 3PX 0.32392 53 3PY 0.29739 54 3PZ 0.18916 55 4XX -0.00681 56 4YY -0.00799 57 4ZZ -0.00550 58 4XY 0.00436 59 4XZ 0.00580 60 4YZ 0.00974 61 7 C 1S 1.99207 62 2S 0.69481 63 2PX 0.74304 64 2PY 0.58180 65 2PZ 0.76606 66 3S 0.60777 67 3PX 0.32394 68 3PY 0.13571 69 3PZ 0.35080 70 4XX -0.00681 71 4YY -0.00352 72 4ZZ -0.00847 73 4XY 0.00651 74 4XZ 0.00365 75 4YZ 0.00825 76 8 H 1S 0.52577 77 2S 0.28074 78 3PX 0.00268 79 3PY 0.00305 80 3PZ 0.00613 81 9 H 1S 0.52577 82 2S 0.28074 83 3PX 0.00268 84 3PY 0.00753 85 3PZ 0.00166 86 10 H 1S 0.52577 87 2S 0.28074 88 3PX 0.00813 89 3PY 0.00208 90 3PZ 0.00166 91 11 H 1S 0.52577 92 2S 0.28074 93 3PX 0.00268 94 3PY 0.00307 95 3PZ 0.00611 96 12 H 1S 0.52577 97 2S 0.28074 98 3PX 0.00813 99 3PY 0.00208 100 3PZ 0.00166 101 13 H 1S 0.52577 102 2S 0.28074 103 3PX 0.00268 104 3PY 0.00753 105 3PZ 0.00166 106 14 H 1S 0.52577 107 2S 0.28074 108 3PX 0.00813 109 3PY 0.00145 110 3PZ 0.00229 111 15 H 1S 0.52577 112 2S 0.28074 113 3PX 0.00268 114 3PY 0.00319 115 3PZ 0.00599 116 16 H 1S 0.52577 117 2S 0.28074 118 3PX 0.00268 119 3PY 0.00318 120 3PZ 0.00601 121 17 N 1S 1.99176 122 2S 0.77962 123 2PX 0.82471 124 2PY 0.82471 125 2PZ 0.82471 126 3S 0.88669 127 3PX 0.41426 128 3PY 0.41425 129 3PZ 0.41426 130 4XX -0.00210 131 4YY -0.00284 132 4ZZ -0.00284 133 4XY 0.00945 134 4XZ 0.00945 135 4YZ 0.01094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928720 0.390123 0.390120 0.390120 -0.045927 -0.045927 2 H 0.390123 0.499897 -0.023037 -0.023036 -0.002990 -0.002990 3 H 0.390120 -0.023037 0.499894 -0.023036 -0.002990 0.003862 4 H 0.390120 -0.023036 -0.023036 0.499894 0.003862 -0.002990 5 C -0.045927 -0.002990 -0.002990 0.003862 4.928703 -0.045925 6 C -0.045927 -0.002990 0.003862 -0.002990 -0.045925 4.928703 7 C -0.045925 0.003862 -0.002990 -0.002990 -0.045923 -0.045923 8 H -0.002990 -0.000389 0.003156 0.000010 0.390122 0.003862 9 H -0.002990 0.003156 -0.000389 0.000010 0.390122 -0.002990 10 H 0.003862 0.000010 0.000010 -0.000192 0.390122 -0.002989 11 H -0.002990 -0.000389 0.000010 0.003156 0.003862 0.390122 12 H 0.003862 0.000010 -0.000192 0.000010 -0.002989 0.390122 13 H -0.002990 0.003156 0.000010 -0.000389 -0.002990 0.390122 14 H 0.003862 -0.000192 0.000010 0.000010 -0.002990 -0.002990 15 H -0.002990 0.000010 -0.000389 0.003156 0.003862 -0.002990 16 H -0.002990 0.000010 0.003156 -0.000389 -0.002990 0.003862 17 N 0.240689 -0.028839 -0.028838 -0.028838 0.240685 0.240685 7 8 9 10 11 12 1 C -0.045925 -0.002990 -0.002990 0.003862 -0.002990 0.003862 2 H 0.003862 -0.000389 0.003156 0.000010 -0.000389 0.000010 3 H -0.002990 0.003156 -0.000389 0.000010 0.000010 -0.000192 4 H -0.002990 0.000010 0.000010 -0.000192 0.003156 0.000010 5 C -0.045923 0.390122 0.390122 0.390122 0.003862 -0.002989 6 C -0.045923 0.003862 -0.002990 -0.002989 0.390122 0.390122 7 C 4.928680 -0.002990 0.003862 -0.002989 -0.002990 -0.002989 8 H -0.002990 0.499896 -0.023037 -0.023036 -0.000192 0.000010 9 H 0.003862 -0.023037 0.499901 -0.023036 0.000010 -0.000389 10 H -0.002989 -0.023036 -0.023036 0.499893 0.000010 0.003155 11 H -0.002990 -0.000192 0.000010 0.000010 0.499896 -0.023036 12 H -0.002989 0.000010 -0.000389 0.003155 -0.023036 0.499893 13 H 0.003862 0.000010 0.003156 -0.000389 -0.023037 -0.023036 14 H 0.390122 -0.000389 0.000010 0.003155 -0.000389 0.003155 15 H 0.390123 0.000010 -0.000192 0.000010 0.003156 -0.000389 16 H 0.390123 0.003156 0.000010 -0.000389 0.000010 0.000010 17 N 0.240682 -0.028838 -0.028840 -0.028838 -0.028838 -0.028838 13 14 15 16 17 1 C -0.002990 0.003862 -0.002990 -0.002990 0.240689 2 H 0.003156 -0.000192 0.000010 0.000010 -0.028839 3 H 0.000010 0.000010 -0.000389 0.003156 -0.028838 4 H -0.000389 0.000010 0.003156 -0.000389 -0.028838 5 C -0.002990 -0.002990 0.003862 -0.002990 0.240685 6 C 0.390122 -0.002990 -0.002990 0.003862 0.240685 7 C 0.003862 0.390122 0.390123 0.390123 0.240682 8 H 0.000010 -0.000389 0.000010 0.003156 -0.028838 9 H 0.003156 0.000010 -0.000192 0.000010 -0.028840 10 H -0.000389 0.003155 0.000010 -0.000389 -0.028838 11 H -0.023037 -0.000389 0.003156 0.000010 -0.028838 12 H -0.023036 0.003155 -0.000389 0.000010 -0.028838 13 H 0.499901 0.000010 0.000010 -0.000192 -0.028840 14 H 0.000010 0.499896 -0.023037 -0.023036 -0.028838 15 H 0.000010 -0.023037 0.499902 -0.023037 -0.028840 16 H -0.000192 -0.023036 -0.023037 0.499901 -0.028839 17 N -0.028840 -0.028838 -0.028840 -0.028839 6.780350 Mulliken charges: 1 1 C -0.195640 2 H 0.181628 3 H 0.181631 4 H 0.181631 5 C -0.195626 6 C -0.195626 7 C -0.195609 8 H 0.181628 9 H 0.181625 10 H 0.181629 11 H 0.181628 12 H 0.181629 13 H 0.181625 14 H 0.181628 15 H 0.181623 16 H 0.181623 17 N -0.397027 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349249 5 C 0.349257 6 C 0.349256 7 C 0.349265 17 N -0.397027 Electronic spatial extent (au): = 739.3248 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.6818 Y= -0.5487 Z= -0.0001 Tot= 6.7043 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.5425 YY= -25.7751 ZZ= -25.8377 XY= 0.7634 XZ= 0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1759 YY= -3.0567 ZZ= -3.1193 XY= 0.7634 XZ= 0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 93.7601 YYY= 8.0436 ZZZ= 0.0066 XYY= 36.4252 XXY= 1.8899 XXZ= 0.0006 XZZ= 36.5121 YZZ= 3.7568 YYZ= -0.0038 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -444.0081 YYYY= -173.1766 ZZZZ= -171.5195 XXXY= -10.7123 XXXZ= -0.0039 YYYX= -15.8958 YYYZ= 0.0017 ZZZX= 0.0164 ZZZY= -0.0015 XXYY= -112.1645 XXZZ= -111.9459 YYZZ= -57.6961 XXYZ= 0.0003 YYXZ= -0.0198 ZZXY= -0.7788 N-N= 2.130903642004D+02 E-N=-9.116413956017D+02 KE= 2.120121080107D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648797 21.960531 2 O -10.414343 15.884877 3 O -10.414342 15.884877 4 O -10.414341 15.884871 5 O -10.414323 15.880953 6 O -1.196454 1.779463 7 O -0.925561 1.425111 8 O -0.925557 1.425111 9 O -0.925554 1.425109 10 O -0.807461 1.477475 11 O -0.698961 1.209835 12 O -0.698961 1.209836 13 O -0.698961 1.209839 14 O -0.622469 1.005204 15 O -0.622468 1.005206 16 O -0.580346 1.123505 17 O -0.580346 1.123504 18 O -0.580345 1.123503 19 O -0.579344 1.322412 20 O -0.579343 1.322414 21 O -0.579340 1.322418 22 V -0.133017 1.097700 23 V -0.068624 1.894046 24 V -0.066628 1.237113 25 V -0.066626 1.237200 26 V -0.066624 1.237305 27 V -0.026309 1.422587 28 V -0.026307 1.422605 29 V -0.026305 1.422613 30 V -0.011619 0.925581 31 V -0.011617 0.925583 32 V -0.004254 1.250894 33 V -0.004254 1.250834 34 V -0.004254 1.250956 35 V 0.038869 1.082422 36 V 0.038870 1.082421 37 V 0.038870 1.082421 38 V 0.291647 1.860666 39 V 0.291650 1.860692 40 V 0.291653 1.860715 41 V 0.296802 1.612210 42 V 0.296802 1.612207 43 V 0.371316 2.562047 44 V 0.448436 1.799418 45 V 0.448439 1.799427 46 V 0.448441 1.799429 47 V 0.548242 2.690258 48 V 0.548246 2.690261 49 V 0.548252 2.690262 50 V 0.624789 2.184485 51 V 0.624802 2.184638 52 V 0.624812 2.184759 53 V 0.678514 2.039046 54 V 0.678519 2.038919 55 V 0.678522 2.038820 56 V 0.679678 2.465528 57 V 0.730026 2.008228 58 V 0.731186 2.542695 59 V 0.731186 2.542694 60 V 0.731186 2.542686 61 V 0.738259 2.409648 62 V 0.738259 2.409650 63 V 0.779160 2.515053 64 V 0.779160 2.515040 65 V 0.779162 2.515037 66 V 1.035898 2.366856 67 V 1.035898 2.366858 68 V 1.274938 2.475863 69 V 1.274952 2.475882 70 V 1.274967 2.475903 71 V 1.302846 2.559934 72 V 1.302850 2.559939 73 V 1.302853 2.559944 74 V 1.588201 3.270607 75 V 1.618792 3.118302 76 V 1.618801 3.118299 77 V 1.618807 3.118296 78 V 1.639019 2.948487 79 V 1.639022 2.948489 80 V 1.692750 3.372596 81 V 1.692762 3.372634 82 V 1.692777 3.372667 83 V 1.822261 2.892485 84 V 1.822263 2.892478 85 V 1.822265 2.892481 86 V 1.836599 2.834260 87 V 1.868565 3.234756 88 V 1.868579 3.234785 89 V 1.868593 3.234813 90 V 1.905982 3.698752 91 V 1.913203 3.202537 92 V 1.913206 3.202541 93 V 1.913207 3.202545 94 V 1.923644 3.138786 95 V 1.923647 3.138790 96 V 2.104970 3.465558 97 V 2.104978 3.465570 98 V 2.104989 3.465584 99 V 2.218204 3.347333 100 V 2.218205 3.347334 101 V 2.218206 3.347335 102 V 2.407211 3.679669 103 V 2.407213 3.679671 104 V 2.441400 3.627926 105 V 2.441410 3.627907 106 V 2.441420 3.627914 107 V 2.472393 3.568710 108 V 2.478420 3.769177 109 V 2.478421 3.769143 110 V 2.478426 3.769187 111 V 2.664087 3.788456 112 V 2.664088 3.788457 113 V 2.664090 3.788461 114 V 2.712665 4.020611 115 V 2.712667 4.020613 116 V 2.752760 4.201800 117 V 2.752768 4.201815 118 V 2.752769 4.201820 119 V 2.959836 4.909512 120 V 3.037606 4.951371 121 V 3.037607 4.951374 122 V 3.037614 4.951392 123 V 3.205240 5.056632 124 V 3.205246 5.056643 125 V 3.205247 5.056645 126 V 3.233263 5.099078 127 V 3.233268 5.099077 128 V 3.233276 5.099076 129 V 3.324526 5.147165 130 V 3.324529 5.147168 131 V 3.963243 10.541263 132 V 4.311300 10.095381 133 V 4.331750 10.115397 134 V 4.331752 10.115391 135 V 4.331757 10.115388 Total kinetic energy from orbitals= 2.120121080107D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 55694 in NPA, 73609 in NBO (1703934385 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29165 2 C 1 S Val( 2S) 1.11517 -0.47638 3 C 1 S Ryd( 3S) 0.00132 1.10846 4 C 1 S Ryd( 4S) 0.00001 4.13161 5 C 1 px Val( 2p) 0.77877 -0.26204 6 C 1 px Ryd( 3p) 0.00326 0.39770 7 C 1 py Val( 2p) 1.28776 -0.30152 8 C 1 py Ryd( 3p) 0.00307 0.52479 9 C 1 pz Val( 2p) 1.28776 -0.30152 10 C 1 pz Ryd( 3p) 0.00307 0.52481 11 C 1 dxy Ryd( 3d) 0.00041 2.00038 12 C 1 dxz Ryd( 3d) 0.00041 2.00047 13 C 1 dyz Ryd( 3d) 0.00070 2.18693 14 C 1 dx2y2 Ryd( 3d) 0.00134 2.14345 15 C 1 dz2 Ryd( 3d) 0.00091 2.17247 16 H 2 S Val( 1S) 0.72994 -0.09192 17 H 2 S Ryd( 2S) 0.00050 0.47456 18 H 2 px Ryd( 2p) 0.00012 2.17481 19 H 2 py Ryd( 2p) 0.00033 2.75746 20 H 2 pz Ryd( 2p) 0.00006 2.17031 21 H 3 S Val( 1S) 0.72993 -0.09192 22 H 3 S Ryd( 2S) 0.00050 0.47456 23 H 3 px Ryd( 2p) 0.00012 2.17489 24 H 3 py Ryd( 2p) 0.00012 2.31611 25 H 3 pz Ryd( 2p) 0.00026 2.61155 26 H 4 S Val( 1S) 0.72993 -0.09192 27 H 4 S Ryd( 2S) 0.00050 0.47456 28 H 4 px Ryd( 2p) 0.00012 2.17485 29 H 4 py Ryd( 2p) 0.00012 2.31800 30 H 4 pz Ryd( 2p) 0.00026 2.60971 31 C 5 S Cor( 1S) 1.99947 -10.29165 32 C 5 S Val( 2S) 1.11517 -0.47638 33 C 5 S Ryd( 3S) 0.00132 1.10845 34 C 5 S Ryd( 4S) 0.00001 4.13161 35 C 5 px Val( 2p) 1.23122 -0.29713 36 C 5 px Ryd( 3p) 0.00309 0.51068 37 C 5 py Val( 2p) 1.17392 -0.29269 38 C 5 py Ryd( 3p) 0.00311 0.49635 39 C 5 pz Val( 2p) 0.94915 -0.27525 40 C 5 pz Ryd( 3p) 0.00319 0.44024 41 C 5 dxy Ryd( 3d) 0.00048 2.00759 42 C 5 dxz Ryd( 3d) 0.00056 1.96867 43 C 5 dyz Ryd( 3d) 0.00095 2.08236 44 C 5 dx2y2 Ryd( 3d) 0.00089 2.29243 45 C 5 dz2 Ryd( 3d) 0.00089 2.15267 46 C 6 S Cor( 1S) 1.99947 -10.29165 47 C 6 S Val( 2S) 1.11517 -0.47638 48 C 6 S Ryd( 3S) 0.00132 1.10845 49 C 6 S Ryd( 4S) 0.00001 4.13161 50 C 6 px Val( 2p) 1.23119 -0.29713 51 C 6 px Ryd( 3p) 0.00309 0.51068 52 C 6 py Val( 2p) 1.17538 -0.29280 53 C 6 py Ryd( 3p) 0.00311 0.49672 54 C 6 pz Val( 2p) 0.94772 -0.27514 55 C 6 pz Ryd( 3p) 0.00319 0.43988 56 C 6 dxy Ryd( 3d) 0.00048 2.00784 57 C 6 dxz Ryd( 3d) 0.00056 1.96839 58 C 6 dyz Ryd( 3d) 0.00095 2.08304 59 C 6 dx2y2 Ryd( 3d) 0.00089 2.29259 60 C 6 dz2 Ryd( 3d) 0.00089 2.15186 61 C 7 S Cor( 1S) 1.99947 -10.29165 62 C 7 S Val( 2S) 1.11517 -0.47637 63 C 7 S Ryd( 3S) 0.00132 1.10844 64 C 7 S Ryd( 4S) 0.00001 4.13162 65 C 7 px Val( 2p) 1.23124 -0.29713 66 C 7 px Ryd( 3p) 0.00309 0.51069 67 C 7 py Val( 2p) 0.83529 -0.26642 68 C 7 py Ryd( 3p) 0.00324 0.41180 69 C 7 pz Val( 2p) 1.28775 -0.30151 70 C 7 pz Ryd( 3p) 0.00307 0.52478 71 C 7 dxy Ryd( 3d) 0.00060 1.94886 72 C 7 dxz Ryd( 3d) 0.00044 2.02743 73 C 7 dyz Ryd( 3d) 0.00067 2.16000 74 C 7 dx2y2 Ryd( 3d) 0.00115 2.19498 75 C 7 dz2 Ryd( 3d) 0.00091 2.17248 76 H 8 S Val( 1S) 0.72994 -0.09192 77 H 8 S Ryd( 2S) 0.00050 0.47456 78 H 8 px Ryd( 2p) 0.00008 2.23139 79 H 8 py Ryd( 2p) 0.00010 2.29126 80 H 8 pz Ryd( 2p) 0.00032 2.57992 81 H 9 S Val( 1S) 0.72994 -0.09193 82 H 9 S Ryd( 2S) 0.00050 0.47457 83 H 9 px Ryd( 2p) 0.00008 2.23131 84 H 9 py Ryd( 2p) 0.00037 2.75385 85 H 9 pz Ryd( 2p) 0.00005 2.11740 86 H 10 S Val( 1S) 0.72993 -0.09192 87 H 10 S Ryd( 2S) 0.00050 0.47455 88 H 10 px Ryd( 2p) 0.00039 2.83259 89 H 10 py Ryd( 2p) 0.00006 2.15253 90 H 10 pz Ryd( 2p) 0.00005 2.11746 91 H 11 S Val( 1S) 0.72994 -0.09192 92 H 11 S Ryd( 2S) 0.00050 0.47456 93 H 11 px Ryd( 2p) 0.00008 2.23134 94 H 11 py Ryd( 2p) 0.00010 2.29339 95 H 11 pz Ryd( 2p) 0.00032 2.57784 96 H 12 S Val( 1S) 0.72993 -0.09192 97 H 12 S Ryd( 2S) 0.00050 0.47455 98 H 12 px Ryd( 2p) 0.00039 2.83258 99 H 12 py Ryd( 2p) 0.00006 2.15276 100 H 12 pz Ryd( 2p) 0.00005 2.11723 101 H 13 S Val( 1S) 0.72994 -0.09193 102 H 13 S Ryd( 2S) 0.00050 0.47457 103 H 13 px Ryd( 2p) 0.00008 2.23131 104 H 13 py Ryd( 2p) 0.00037 2.75398 105 H 13 pz Ryd( 2p) 0.00005 2.11727 106 H 14 S Val( 1S) 0.72993 -0.09192 107 H 14 S Ryd( 2S) 0.00050 0.47456 108 H 14 px Ryd( 2p) 0.00039 2.83258 109 H 14 py Ryd( 2p) 0.00005 2.09968 110 H 14 pz Ryd( 2p) 0.00006 2.17031 111 H 15 S Val( 1S) 0.72994 -0.09192 112 H 15 S Ryd( 2S) 0.00050 0.47456 113 H 15 px Ryd( 2p) 0.00008 2.23136 114 H 15 py Ryd( 2p) 0.00016 2.26156 115 H 15 pz Ryd( 2p) 0.00026 2.60967 116 H 16 S Val( 1S) 0.72994 -0.09192 117 H 16 S Ryd( 2S) 0.00050 0.47456 118 H 16 px Ryd( 2p) 0.00008 2.23138 119 H 16 py Ryd( 2p) 0.00016 2.25957 120 H 16 pz Ryd( 2p) 0.00026 2.61162 121 N 17 S Cor( 1S) 1.99950 -14.47974 122 N 17 S Val( 2S) 1.25378 -0.81910 123 N 17 S Ryd( 3S) 0.00062 1.57284 124 N 17 S Ryd( 4S) 0.00000 3.84416 125 N 17 px Val( 2p) 1.34529 -0.49708 126 N 17 px Ryd( 3p) 0.00024 0.77524 127 N 17 py Val( 2p) 1.34529 -0.49708 128 N 17 py Ryd( 3p) 0.00024 0.77526 129 N 17 pz Val( 2p) 1.34529 -0.49708 130 N 17 pz Ryd( 3p) 0.00024 0.77525 131 N 17 dxy Ryd( 3d) 0.00082 1.85561 132 N 17 dxz Ryd( 3d) 0.00082 1.85565 133 N 17 dyz Ryd( 3d) 0.00094 1.99849 134 N 17 dx2y2 Ryd( 3d) 0.00103 2.10567 135 N 17 dz2 Ryd( 3d) 0.00097 2.03421 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48342 1.99947 4.46946 0.01450 6.48342 H 2 0.26906 0.00000 0.72994 0.00100 0.73094 H 3 0.26906 0.00000 0.72993 0.00100 0.73094 H 4 0.26906 0.00000 0.72993 0.00100 0.73094 C 5 -0.48342 1.99947 4.46946 0.01450 6.48342 C 6 -0.48342 1.99947 4.46946 0.01450 6.48342 C 7 -0.48341 1.99947 4.46945 0.01450 6.48341 H 8 0.26906 0.00000 0.72994 0.00100 0.73094 H 9 0.26906 0.00000 0.72994 0.00100 0.73094 H 10 0.26906 0.00000 0.72993 0.00100 0.73094 H 11 0.26906 0.00000 0.72994 0.00100 0.73094 H 12 0.26906 0.00000 0.72993 0.00100 0.73094 H 13 0.26906 0.00000 0.72994 0.00100 0.73094 H 14 0.26906 0.00000 0.72993 0.00100 0.73094 H 15 0.26906 0.00000 0.72994 0.00100 0.73094 H 16 0.26906 0.00000 0.72994 0.00100 0.73094 N 17 -0.29506 1.99950 5.28966 0.00591 7.29506 ======================================================================= * Total * 1.00000 9.99736 31.92671 0.07593 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92671 ( 99.7710% of 32) Natural Minimal Basis 41.92407 ( 99.8192% of 42) Natural Rydberg Basis 0.07593 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) C 6 [core]2S( 1.12)2p( 3.35)3p( 0.01) C 7 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 8 1S( 0.73) H 9 1S( 0.73) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) H 13 1S( 0.73) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) 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 41.82961 0.17039 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83226 ( 99.476% of 32) ================== ============================ Total Lewis 41.82961 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12716 ( 0.303% of 42) Rydberg non-Lewis 0.04323 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17039 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2618 -0.0221 0.8161 -0.0144 0.0015 0.0000 -0.0083 0.0000 0.0001 -0.0183 -0.0110 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0110 -0.0202 0.0000 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2619 -0.0221 -0.4067 0.0072 -0.7075 0.0125 0.0041 0.0072 0.0162 -0.0042 0.0133 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0110 0.0101 0.0175 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2619 -0.0221 -0.4093 0.0072 0.7060 -0.0125 0.0041 -0.0072 -0.0162 -0.0043 0.0132 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0110 0.0101 -0.0175 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.8884 -0.0377 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0352 0.0203 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.8658 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0154 0.0089 5. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2975 0.0142 -0.4193 0.0201 -0.6858 -0.0097 0.0082 0.0116 0.0163 -0.0029 0.0070 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 0.0082 0.0207 6. (1.99118) BD ( 1) C 5 - H 9 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2974 0.0142 0.8035 -0.0016 0.0233 -0.0222 -0.0141 -0.0014 0.0042 -0.0134 -0.0112 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 -0.0221 0.0031 7. (1.99118) BD ( 1) C 5 - H 10 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.8567 -0.0063 -0.0127 0.0129 0.0217 -0.0222 -0.0025 0.0044 0.0001 0.0193 -0.0112 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0227 -0.0018 0.0032 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.2961 -0.0126 -0.4201 -0.0178 0.7246 0.0308 0.0111 -0.0191 -0.0271 -0.0040 0.0202 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.2886 0.0000 0.4095 -0.0001 -0.7062 0.0001 0.0049 -0.0084 -0.0119 -0.0017 0.0089 9. (1.99118) BD ( 1) C 6 - H 11 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2974 0.0142 -0.4219 0.0200 0.6842 0.0097 0.0082 -0.0115 -0.0163 -0.0029 0.0069 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 0.0083 -0.0207 10. (1.99118) BD ( 1) C 6 - H 12 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.8567 -0.0062 -0.0126 0.0128 -0.0218 0.0222 -0.0025 -0.0044 -0.0001 0.0193 -0.0112 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0227 -0.0018 -0.0032 11. (1.99118) BD ( 1) C 6 - H 13 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2974 0.0142 0.8036 -0.0017 -0.0203 0.0222 -0.0141 0.0013 -0.0041 -0.0134 -0.0112 ( 36.53%) 0.6044* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 -0.0221 -0.0032 12. (1.98452) BD ( 1) C 6 - N 17 ( 33.65%) 0.5801* C 6 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.2962 -0.0126 -0.4174 -0.0177 -0.7261 -0.0308 0.0110 0.0192 0.0270 -0.0039 0.0204 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.2887 0.0000 0.4068 -0.0001 0.7077 -0.0001 0.0048 0.0084 0.0119 -0.0017 0.0089 13. (1.99118) BD ( 1) C 7 - H 14 ( 63.47%) 0.7967* C 7 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.8567 -0.0063 0.0251 -0.0257 0.0000 0.0000 0.0050 0.0000 0.0000 0.0194 -0.0110 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0227 0.0037 0.0000 14. (1.99118) BD ( 1) C 7 - H 15 ( 63.47%) 0.7967* C 7 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2974 0.0142 -0.3842 -0.0184 0.7061 -0.0125 0.0059 -0.0129 -0.0122 0.0007 0.0132 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 0.0138 -0.0175 15. (1.99118) BD ( 1) C 7 - H 16 ( 63.47%) 0.7967* C 7 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2975 0.0142 -0.3815 -0.0185 -0.7075 0.0125 0.0059 0.0129 0.0121 0.0007 0.0133 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 0.0137 0.0175 16. (1.98452) BD ( 1) C 7 - N 17 ( 33.65%) 0.5801* C 7 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.2960 0.0126 -0.8376 -0.0356 -0.0016 -0.0001 0.0221 0.0000 -0.0001 0.0273 0.0203 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.2886 0.0000 0.8163 -0.0001 0.0015 0.0000 0.0097 0.0000 -0.0001 0.0120 0.0089 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0219 0.9491 0.0000 0.0000 0.3018 0.0000 -0.0005 0.0440 0.0761 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0219 0.9491 0.0000 0.3018 0.0879 0.0003 0.0004 24. (0.00145) RY*( 3) C 1 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0071 0.0438 -0.6074 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.1139 -0.0658 25. (0.00027) RY*( 4) C 1 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -0.0338 0.7769 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.1411 -0.0815 26. (0.00001) RY*( 5) C 1 s( 0.00%)p 1.00( 9.19%)d 9.88( 90.81%) 27. (0.00001) RY*( 6) C 1 s( 0.00%)p 1.00( 9.19%)d 9.88( 90.81%) 28. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 29. (0.00002) RY*( 8) C 1 s( 4.28%)p 0.10( 0.42%)d22.24( 95.30%) 30. (0.00001) RY*( 9) C 1 s( 1.36%)p 0.48( 0.65%)d72.30( 98.00%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0222 0.0405 0.0001 33. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0222 -0.0202 -0.0351 37. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00006) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0222 -0.0203 0.0350 41. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00006) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0181 0.7851 -0.0123 -0.5331 0.0003 0.0117 -0.0838 0.1615 -0.1098 -0.2316 0.0060 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0099 0.4292 0.0148 0.6443 0.0127 0.5490 -0.0633 0.0782 0.1176 0.0286 0.2721 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0146 0.2024 -0.0207 0.2873 0.0357 -0.4954 0.0359 -0.0619 -0.0879 -0.0128 0.0655 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0113 -0.2589 0.0160 -0.3674 -0.0276 0.6336 0.0445 -0.0767 -0.1088 -0.0159 0.0811 48. (0.00001) RY*( 5) C 5 s( 0.43%)p 2.79( 1.19%)d99.99( 98.38%) 49. (0.00001) RY*( 6) C 5 s( 1.19%)p 2.90( 3.46%)d79.83( 95.35%) 50. (0.00001) RY*( 7) C 5 s( 2.40%)p 1.28( 3.06%)d39.33( 94.53%) 51. (0.00001) RY*( 8) C 5 s( 0.05%)p99.99( 5.25%)d99.99( 94.70%) 52. (0.00001) RY*( 9) C 5 s( 1.57%)p 4.62( 7.23%)d58.22( 91.20%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00304) RY*( 1) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0180 0.7833 -0.0123 -0.5358 -0.0003 -0.0114 -0.0829 -0.1614 0.1112 -0.2313 0.0055 55. (0.00304) RY*( 2) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0100 0.4326 0.0148 0.6440 -0.0126 -0.5467 -0.0634 -0.0791 -0.1190 0.0272 0.2714 56. (0.00145) RY*( 3) C 6 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0146 0.2025 -0.0206 0.2854 -0.0358 0.4965 0.0357 0.0621 0.0875 -0.0125 0.0660 57. (0.00027) RY*( 4) C 6 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0113 -0.2590 0.0159 -0.3650 0.0276 -0.6350 0.0442 0.0769 0.1084 -0.0155 0.0818 58. (0.00001) RY*( 5) C 6 s( 0.42%)p 2.79( 1.18%)d99.99( 98.40%) 59. (0.00001) RY*( 6) C 6 s( 1.20%)p 2.89( 3.47%)d79.45( 95.33%) 60. (0.00001) RY*( 7) C 6 s( 2.38%)p 1.31( 3.13%)d39.69( 94.49%) 61. (0.00001) RY*( 8) C 6 s( 0.05%)p99.99( 5.23%)d99.99( 94.73%) 62. (0.00001) RY*( 9) C 6 s( 1.59%)p 4.52( 7.19%)d57.30( 91.22%) 63. (0.00000) RY*(10) C 6 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 64. (0.00304) RY*( 1) C 7 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0206 0.8948 0.0073 0.3163 0.0000 0.0000 0.2071 0.0004 0.0000 -0.2238 0.0761 65. (0.00304) RY*( 2) C 7 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0016 0.0219 0.9491 0.0002 -0.0177 0.3138 0.0005 0.0011 66. (0.00145) RY*( 3) C 7 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0146 0.2024 0.0413 -0.5727 0.0001 -0.0011 -0.0716 -0.0001 0.0004 -0.0886 -0.0658 67. (0.00027) RY*( 4) C 7 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0113 -0.2589 -0.0319 0.7325 -0.0001 0.0014 -0.0887 -0.0002 0.0005 -0.1098 -0.0814 68. (0.00002) RY*( 5) C 7 s( 1.69%)p 2.70( 4.56%)d55.57( 93.76%) 69. (0.00001) RY*( 6) C 7 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 70. (0.00001) RY*( 7) C 7 s( 0.00%)p 1.00( 9.88%)d 9.12( 90.12%) 71. (0.00001) RY*( 8) C 7 s( 2.61%)p 1.95( 5.07%)d35.43( 92.32%) 72. (0.00001) RY*( 9) C 7 s( 1.35%)p 0.46( 0.62%)d72.70( 98.03%) 73. (0.00000) RY*(10) C 7 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 74. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0117 -0.0165 -0.0416 75. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 76. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 77. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 78. (0.00050) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0117 0.0442 -0.0064 79. (0.00005) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 80. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 81. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 82. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0456 0.0037 -0.0064 83. (0.00005) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 84. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 85. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 86. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0117 -0.0166 0.0415 87. (0.00005) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 90. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0456 0.0037 0.0065 91. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 94. (0.00050) RY*( 1) H 13 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0117 0.0442 0.0065 95. (0.00005) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 96. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 13 s( 0.26%)p99.99( 99.74%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0456 -0.0074 0.0000 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0117 -0.0278 0.0350 103. (0.00005) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0117 -0.0276 -0.0351 107. (0.00005) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 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 0.8165 0.0015 0.0021 -0.2886 -0.5000 111. (0.00070) RY*( 2) N 17 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 -0.0001 -0.0015 0.8164 -0.5775 -0.0010 -0.0019 112. (0.00062) RY*( 3) N 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0004 0.0000 0.0000 0.0008 0.0001 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.75%)d16.38( 94.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0008 -0.0200 -0.2390 -0.0019 0.5606 0.7926 0.0008 0.0014 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.76%)d16.37( 94.24%) 0.0000 0.0000 0.0009 0.0000 -0.0163 -0.1952 0.0116 0.1380 0.0000 0.0005 -0.3236 -0.0011 0.0009 -0.9153 -0.0001 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.75%)d16.38( 94.25%) 0.0000 0.0000 -0.0001 0.0000 -0.0116 -0.1381 -0.0163 -0.1951 -0.0001 -0.0007 0.4576 0.0017 -0.0014 -0.1618 0.8407 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0048 0.9710 0.0000 0.1381 0.1951 0.0005 0.0009 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0001 0.0000 -0.0048 0.9710 0.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 -0.2070 0.1197 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0048 0.9710 0.0000 0.0002 0.1379 0.0000 -0.0011 0.0976 0.1689 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.2618 0.0221 -0.8161 0.0144 -0.0015 0.0000 0.0083 0.0000 -0.0001 0.0183 0.0110 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0110 0.0202 0.0000 121. (0.00459) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.2619 0.0221 0.4067 -0.0072 0.7075 -0.0125 -0.0041 -0.0072 -0.0162 0.0042 -0.0133 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0110 -0.0101 -0.0175 122. (0.00459) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.2619 0.0221 0.4093 -0.0072 -0.7060 0.0125 -0.0041 0.0072 0.0162 0.0043 -0.0132 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0110 -0.0101 0.0175 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.8884 -0.0377 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0352 0.0203 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.8658 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0154 0.0089 124. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.2975 -0.0142 0.4193 -0.0201 0.6858 0.0097 -0.0082 -0.0116 -0.0163 0.0029 -0.0070 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 -0.0082 -0.0207 125. (0.00459) BD*( 1) C 5 - H 9 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.2974 -0.0142 -0.8035 0.0016 -0.0233 0.0222 0.0141 0.0014 -0.0042 0.0134 0.0112 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 0.0221 -0.0031 126. (0.00459) BD*( 1) C 5 - H 10 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.8567 0.0063 0.0127 -0.0129 -0.0217 0.0222 0.0025 -0.0044 -0.0001 -0.0193 0.0112 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0227 0.0018 -0.0032 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.2961 -0.0126 -0.4201 -0.0178 0.7246 0.0308 0.0111 -0.0191 -0.0271 -0.0040 0.0202 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.2886 0.0000 0.4095 -0.0001 -0.7062 0.0001 0.0049 -0.0084 -0.0119 -0.0017 0.0089 128. (0.00459) BD*( 1) C 6 - H 11 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.2974 -0.0142 0.4219 -0.0200 -0.6842 -0.0097 -0.0082 0.0115 0.0163 0.0029 -0.0069 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 -0.0083 0.0207 129. (0.00459) BD*( 1) C 6 - H 12 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.8567 0.0062 0.0126 -0.0128 0.0218 -0.0222 0.0025 0.0044 0.0001 -0.0193 0.0112 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0227 0.0018 0.0032 130. (0.00459) BD*( 1) C 6 - H 13 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.2974 -0.0142 -0.8036 0.0017 0.0203 -0.0222 0.0141 -0.0013 0.0041 0.0134 0.0112 ( 63.47%) -0.7967* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 0.0221 0.0032 131. (0.01803) BD*( 1) C 6 - N 17 ( 66.35%) 0.8146* C 6 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.2962 -0.0126 -0.4174 -0.0177 -0.7261 -0.0308 0.0110 0.0192 0.0270 -0.0039 0.0204 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.2887 0.0000 0.4068 -0.0001 0.7077 -0.0001 0.0048 0.0084 0.0119 -0.0017 0.0089 132. (0.00459) BD*( 1) C 7 - H 14 ( 36.53%) 0.6044* C 7 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.8567 0.0063 -0.0251 0.0257 0.0000 0.0000 -0.0050 0.0000 0.0000 -0.0194 0.0110 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0227 -0.0037 0.0000 133. (0.00459) BD*( 1) C 7 - H 15 ( 36.53%) 0.6044* C 7 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.2974 -0.0142 0.3842 0.0184 -0.7061 0.0125 -0.0059 0.0129 0.0122 -0.0007 -0.0132 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 -0.0138 0.0175 134. (0.00459) BD*( 1) C 7 - H 16 ( 36.53%) 0.6044* C 7 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.2975 -0.0142 0.3815 0.0185 0.7075 -0.0125 -0.0059 -0.0129 -0.0121 -0.0007 -0.0133 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 -0.0137 -0.0175 135. (0.01803) BD*( 1) C 7 - N 17 ( 66.35%) 0.8146* C 7 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.2960 0.0126 -0.8376 -0.0356 -0.0016 -0.0001 0.0221 0.0000 -0.0001 0.0273 0.0203 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.2886 0.0000 0.8163 -0.0001 0.0015 0.0000 0.0097 0.0000 -0.0001 0.0120 0.0089 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 ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 7 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 6 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 44. RY*( 1) C 5 0.99 1.60 0.036 4. BD ( 1) C 1 - N 17 / 54. RY*( 1) C 6 0.98 1.60 0.035 4. BD ( 1) C 1 - N 17 / 64. RY*( 1) C 7 1.28 1.60 0.041 4. BD ( 1) C 1 - N 17 /126. BD*( 1) C 5 - H 10 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /129. BD*( 1) C 6 - H 12 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 6 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /132. BD*( 1) C 7 - H 14 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 7 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 8 /131. BD*( 1) C 6 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 9 /135. BD*( 1) C 7 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 10 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 0.96 1.60 0.035 8. BD ( 1) C 5 - N 17 / 55. RY*( 2) C 6 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 65. RY*( 2) C 7 0.96 1.60 0.035 8. BD ( 1) C 5 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 6 - H 11 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 6 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /133. BD*( 1) C 7 - H 15 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 7 - N 17 0.66 0.97 0.023 9. BD ( 1) C 6 - H 11 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 10. BD ( 1) C 6 - H 12 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 11. BD ( 1) C 6 - H 13 /135. BD*( 1) C 7 - N 17 2.62 0.77 0.040 12. BD ( 1) C 6 - N 17 / 23. RY*( 2) C 1 0.96 1.60 0.035 12. BD ( 1) C 6 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.040 12. BD ( 1) C 6 - N 17 / 65. RY*( 2) C 7 0.96 1.60 0.035 12. BD ( 1) C 6 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 12. BD ( 1) C 6 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 6 - N 17 /124. BD*( 1) C 5 - H 8 1.08 1.18 0.032 12. BD ( 1) C 6 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 6 - N 17 /134. BD*( 1) C 7 - H 16 1.08 1.18 0.032 12. BD ( 1) C 6 - N 17 /135. BD*( 1) C 7 - N 17 0.66 0.97 0.023 13. BD ( 1) C 7 - H 14 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 14. BD ( 1) C 7 - H 15 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 15. BD ( 1) C 7 - H 16 /131. BD*( 1) C 6 - N 17 2.62 0.77 0.040 16. BD ( 1) C 7 - N 17 / 22. RY*( 1) C 1 1.28 1.60 0.041 16. BD ( 1) C 7 - N 17 / 44. RY*( 1) C 5 0.93 1.60 0.035 16. BD ( 1) C 7 - N 17 / 54. RY*( 1) C 6 0.94 1.60 0.035 16. BD ( 1) C 7 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 16. BD ( 1) C 7 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 7 - N 17 /125. BD*( 1) C 5 - H 9 1.08 1.18 0.032 16. BD ( 1) C 7 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 7 - N 17 /130. BD*( 1) C 6 - H 13 1.08 1.18 0.032 16. BD ( 1) C 7 - N 17 /131. BD*( 1) C 6 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 17. CR ( 1) C 1 /117. RY*( 8) N 17 0.89 11.08 0.088 18. CR ( 1) C 5 / 74. RY*( 1) H 8 0.53 10.76 0.067 18. CR ( 1) C 5 / 78. RY*( 1) H 9 0.53 10.76 0.067 18. CR ( 1) C 5 / 82. RY*( 1) H 10 0.53 10.76 0.067 18. CR ( 1) C 5 /116. RY*( 7) N 17 0.59 11.08 0.072 19. CR ( 1) C 6 / 86. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 6 / 90. RY*( 1) H 12 0.53 10.76 0.067 19. CR ( 1) C 6 / 94. RY*( 1) H 13 0.53 10.76 0.067 19. CR ( 1) C 6 /116. RY*( 7) N 17 0.59 11.08 0.072 20. CR ( 1) C 7 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 7 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 7 /106. RY*( 1) H 16 0.53 10.76 0.067 20. CR ( 1) C 7 /118. RY*( 9) N 17 0.79 11.08 0.083 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 56. RY*( 3) C 6 0.77 15.39 0.097 21. CR ( 1) N 17 / 66. RY*( 3) C 7 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71141 135(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71141 131(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71141 127(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90688 64(v),126(v),129(v),132(v) 44(v),54(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 8 1.99118 -0.71141 131(v) 6. BD ( 1) C 5 - H 9 1.99118 -0.71141 135(v) 7. BD ( 1) C 5 - H 10 1.99118 -0.71141 123(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90689 55(v),122(v),128(v),133(v) 65(v),23(v),123(g),131(g) 135(g) 9. BD ( 1) C 6 - H 11 1.99118 -0.71141 127(v) 10. BD ( 1) C 6 - H 12 1.99118 -0.71141 123(v) 11. BD ( 1) C 6 - H 13 1.99118 -0.71141 135(v) 12. BD ( 1) C 6 - N 17 1.98452 -0.90689 45(v),121(v),124(v),134(v) 23(v),65(v),123(g),127(g) 135(g) 13. BD ( 1) C 7 - H 14 1.99118 -0.71141 123(v) 14. BD ( 1) C 7 - H 15 1.99118 -0.71141 127(v) 15. BD ( 1) C 7 - H 16 1.99118 -0.71141 131(v) 16. BD ( 1) C 7 - N 17 1.98452 -0.90689 22(v),120(v),125(v),130(v) 54(v),44(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29151 117(v),32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29151 116(v),74(v),78(v),82(v) 19. CR ( 1) C 6 1.99946 -10.29151 116(v),86(v),90(v),94(v) 20. CR ( 1) C 7 1.99946 -10.29151 118(v),98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47988 24(v),46(v),56(v),66(v) 22. RY*( 1) C 1 0.00304 0.69105 23. RY*( 2) C 1 0.00304 0.69107 24. RY*( 3) C 1 0.00145 0.91452 25. RY*( 4) C 1 0.00027 0.83226 26. RY*( 5) C 1 0.00001 1.87121 27. RY*( 6) C 1 0.00001 1.87126 28. RY*( 7) C 1 0.00001 2.14518 29. RY*( 8) C 1 0.00002 2.12040 30. RY*( 9) C 1 0.00001 2.13736 31. RY*( 10) C 1 0.00000 3.88481 32. RY*( 1) H 2 0.00050 0.46984 33. RY*( 2) H 2 0.00006 2.17031 34. RY*( 3) H 2 0.00005 2.15984 35. RY*( 4) H 2 0.00000 2.77213 36. RY*( 1) H 3 0.00050 0.46984 37. RY*( 2) H 3 0.00005 2.16097 38. RY*( 3) H 3 0.00006 2.16917 39. RY*( 4) H 3 0.00000 2.77210 40. RY*( 1) H 4 0.00050 0.46984 41. RY*( 2) H 4 0.00005 2.16098 42. RY*( 3) H 4 0.00006 2.16916 43. RY*( 4) H 4 0.00000 2.77210 44. RY*( 1) C 5 0.00304 0.69105 45. RY*( 2) C 5 0.00304 0.69105 46. RY*( 3) C 5 0.00145 0.91448 47. RY*( 4) C 5 0.00027 0.83230 48. RY*( 5) C 5 0.00001 1.99771 49. RY*( 6) C 5 0.00001 1.93128 50. RY*( 7) C 5 0.00001 2.03105 51. RY*( 8) C 5 0.00001 2.16778 52. RY*( 9) C 5 0.00001 2.01762 53. RY*( 10) C 5 0.00000 3.88478 54. RY*( 1) C 6 0.00304 0.69105 55. RY*( 2) C 6 0.00304 0.69105 56. RY*( 3) C 6 0.00145 0.91448 57. RY*( 4) C 6 0.00027 0.83230 58. RY*( 5) C 6 0.00001 1.99817 59. RY*( 6) C 6 0.00001 1.93080 60. RY*( 7) C 6 0.00001 2.03063 61. RY*( 8) C 6 0.00001 2.16819 62. RY*( 9) C 6 0.00001 2.01765 63. RY*( 10) C 6 0.00000 3.88478 64. RY*( 1) C 7 0.00304 0.69106 65. RY*( 2) C 7 0.00304 0.69103 66. RY*( 3) C 7 0.00145 0.91447 67. RY*( 4) C 7 0.00027 0.83232 68. RY*( 5) C 7 0.00002 1.89939 69. RY*( 6) C 7 0.00001 2.02939 70. RY*( 7) C 7 0.00001 1.98709 71. RY*( 8) C 7 0.00001 2.09346 72. RY*( 9) C 7 0.00001 2.13614 73. RY*( 10) C 7 0.00000 3.88477 74. RY*( 1) H 8 0.00050 0.46984 75. RY*( 2) H 8 0.00005 2.16663 76. RY*( 3) H 8 0.00005 2.16351 77. RY*( 4) H 8 0.00000 2.77211 78. RY*( 1) H 9 0.00050 0.46985 79. RY*( 2) H 9 0.00005 2.16758 80. RY*( 3) H 9 0.00005 2.16256 81. RY*( 4) H 9 0.00000 2.77210 82. RY*( 1) H 10 0.00050 0.46983 83. RY*( 2) H 10 0.00005 2.16756 84. RY*( 3) H 10 0.00005 2.16258 85. RY*( 4) H 10 0.00000 2.77212 86. RY*( 1) H 11 0.00050 0.46984 87. RY*( 2) H 11 0.00005 2.16662 88. RY*( 3) H 11 0.00005 2.16351 89. RY*( 4) H 11 0.00000 2.77211 90. RY*( 1) H 12 0.00050 0.46983 91. RY*( 2) H 12 0.00005 2.16759 92. RY*( 3) H 12 0.00005 2.16255 93. RY*( 4) H 12 0.00000 2.77212 94. RY*( 1) H 13 0.00050 0.46985 95. RY*( 2) H 13 0.00005 2.16759 96. RY*( 3) H 13 0.00005 2.16255 97. RY*( 4) H 13 0.00000 2.77211 98. RY*( 1) H 14 0.00050 0.46984 99. RY*( 2) H 14 0.00006 2.17031 100. RY*( 3) H 14 0.00005 2.15984 101. RY*( 4) H 14 0.00000 2.77211 102. RY*( 1) H 15 0.00050 0.46984 103. RY*( 2) H 15 0.00005 2.16705 104. RY*( 3) H 15 0.00005 2.16309 105. RY*( 4) H 15 0.00000 2.77212 106. RY*( 1) H 16 0.00050 0.46984 107. RY*( 2) H 16 0.00005 2.16705 108. RY*( 3) H 16 0.00005 2.16309 109. RY*( 4) H 16 0.00000 2.77212 110. RY*( 1) N 17 0.00070 1.71279 111. RY*( 2) N 17 0.00070 1.71279 112. RY*( 3) N 17 0.00062 1.57254 113. RY*( 4) N 17 0.00058 2.12433 114. RY*( 5) N 17 0.00058 2.12432 115. RY*( 6) N 17 0.00058 2.12433 116. RY*( 7) N 17 0.00022 0.79000 117. RY*( 8) N 17 0.00022 0.79004 118. RY*( 9) N 17 0.00022 0.78997 119. RY*( 10) N 17 0.00000 3.84417 120. BD*( 1) C 1 - H 2 0.00459 0.27783 121. BD*( 1) C 1 - H 3 0.00459 0.27782 122. BD*( 1) C 1 - H 4 0.00459 0.27782 123. BD*( 1) C 1 - N 17 0.01803 0.06155 124. BD*( 1) C 5 - H 8 0.00459 0.27782 125. BD*( 1) C 5 - H 9 0.00459 0.27782 126. BD*( 1) C 5 - H 10 0.00459 0.27783 127. BD*( 1) C 5 - N 17 0.01803 0.06156 128. BD*( 1) C 6 - H 11 0.00459 0.27782 129. BD*( 1) C 6 - H 12 0.00459 0.27783 130. BD*( 1) C 6 - H 13 0.00459 0.27782 131. BD*( 1) C 6 - N 17 0.01803 0.06156 132. BD*( 1) C 7 - H 14 0.00459 0.27782 133. BD*( 1) C 7 - H 15 0.00459 0.27783 134. BD*( 1) C 7 - H 16 0.00459 0.27783 135. BD*( 1) C 7 - N 17 0.01803 0.06157 ------------------------------- Total Lewis 41.82961 ( 99.5943%) Valence non-Lewis 0.12716 ( 0.3028%) Rydberg non-Lewis 0.04323 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-15-34-1\SP\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\02-M ar-2014\0\\# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ultrafine scf=conver=9\\Title Card Required\\1,1\C,0,-2.900515,-0. 114143,0.000051\H,0,-3.253372,0.917328,0.001986\H,0,-3.253574,-0.62816 6,-0.894151\H,0,-3.253481,-0.631487,0.892372\C,0,-0.887989,0.599568,-1 .231168\C,0,-0.887857,0.594977,1.233706\C,0,-0.888067,-1.537394,-0.002 704\H,0,-1.256695,0.080021,-2.115808\H,0,-1.256501,1.625497,-1.219615\ H,0,0.202117,0.593948,-1.221714\H,0,-1.256451,0.072127,2.116445\H,0,0. 202249,0.589413,1.224104\H,0,-1.256385,1.620936,1.226024\H,0,0.202044, -1.526458,-0.002723\H,0,-1.256674,-2.043677,0.889626\H,0,-1.256741,-2. 04035,-0.896886\N,0,-1.391084,-0.114261,-0.000029\\Version=ES64L-G09Re vD.01\HF=-214.1812732\RMSD=7.503e-10\Dipole=-0.0000113,0.0000086,-0.00 00005\Quadrupole=4.591656,-2.2725632,-2.3190928,0.5675379,0.0001495,0. 0000099\PG=C01 [X(C4H12N1)]\\@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 2 minutes 10.2 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 2 07:43:05 2014.