Entering Gaussian System, Link 0=g16 Initial command: /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1.exe "/tmpu/joaqbf_g/joaqbf/Gau-21570.inp" -scrdir="/tmpu/joaqbf_g/joaqbf/" Entering Link 1 = /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1.exe PID= 21571. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 9-Oct-2024 ****************************************** %chk=lactide.chk %nprocshared=16 Will use up to 16 processors via shared memory. -------------------------------------------------------- #p opt freq wb97xd/cc-pvdz geom=connectivity pop=NBORead -------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,11=2,25=1,30=1,71=1,74=-58/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,11=2,25=1,30=1,71=1,74=-58/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,40=2/1,7; 99/9=1/99; Leave Link 1 at Wed Oct 9 13:21:54 2024, MaxMem= 0 cpu: 0.5 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l101.exe) --------- L-Lactate --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0. 0. 2.40566 C 1.52878 0. 2.38678 C 1.21082 0.91504 0.18476 O 2.08714 0.40189 1.2191 O 2.21534 -0.32167 3.3204 O -0.52739 -0.49089 1.14789 O -0.47732 -0.28057 -1.06766 C 2.03017 1.06413 -1.08134 H 2.41568 0.08602 -1.40327 H 1.3993 1.46784 -1.88451 H 2.8757 1.74292 -0.90199 C -0.57151 -0.86234 3.51304 H -0.25405 -1.90721 3.38485 H -0.20445 -0.50687 4.48514 H -1.66936 -0.81499 3.49527 H 0.83341 1.90376 0.51156 H -0.33081 1.04944 2.53237 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 18 NQM= 18 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 16 16 16 16 12 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 0 0 0 0 0 0 0 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 IAtWgt= 1 1 12 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Oct 9 13:21:54 2024, MaxMem= 104857600 cpu: 1.7 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5289 estimate D2E/DX2 ! ! R2 R(1,7) 1.3553 estimate D2E/DX2 ! ! R3 R(1,8) 1.2027 estimate D2E/DX2 ! ! R4 R(2,3) 1.5289 estimate D2E/DX2 ! ! R5 R(2,7) 1.4495 estimate D2E/DX2 ! ! R6 R(2,13) 1.5154 estimate D2E/DX2 ! ! R7 R(2,18) 1.1076 estimate D2E/DX2 ! ! R8 R(3,5) 1.3553 estimate D2E/DX2 ! ! R9 R(3,6) 1.2027 estimate D2E/DX2 ! ! R10 R(4,5) 1.4495 estimate D2E/DX2 ! ! R11 R(4,9) 1.5154 estimate D2E/DX2 ! ! R12 R(4,17) 1.1076 estimate D2E/DX2 ! ! R13 R(9,10) 1.0995 estimate D2E/DX2 ! ! R14 R(9,11) 1.0982 estimate D2E/DX2 ! ! R15 R(9,12) 1.099 estimate D2E/DX2 ! ! R16 R(13,14) 1.0995 estimate D2E/DX2 ! ! R17 R(13,15) 1.0982 estimate D2E/DX2 ! ! R18 R(13,16) 1.099 estimate D2E/DX2 ! ! A1 A(4,1,7) 114.9994 estimate D2E/DX2 ! ! A2 A(4,1,8) 124.1396 estimate D2E/DX2 ! ! A3 A(7,1,8) 120.8605 estimate D2E/DX2 ! ! A4 A(3,2,7) 110.6773 estimate D2E/DX2 ! ! A5 A(3,2,13) 112.713 estimate D2E/DX2 ! ! A6 A(3,2,18) 107.4612 estimate D2E/DX2 ! ! A7 A(7,2,13) 107.7069 estimate D2E/DX2 ! ! A8 A(7,2,18) 108.1481 estimate D2E/DX2 ! ! A9 A(13,2,18) 110.0544 estimate D2E/DX2 ! ! A10 A(2,3,5) 114.9985 estimate D2E/DX2 ! ! A11 A(2,3,6) 124.1409 estimate D2E/DX2 ! ! A12 A(5,3,6) 120.8602 estimate D2E/DX2 ! ! A13 A(1,4,5) 110.6795 estimate D2E/DX2 ! ! A14 A(1,4,9) 112.712 estimate D2E/DX2 ! ! A15 A(1,4,17) 107.461 estimate D2E/DX2 ! ! A16 A(5,4,9) 107.7058 estimate D2E/DX2 ! ! A17 A(5,4,17) 108.1483 estimate D2E/DX2 ! ! A18 A(9,4,17) 110.0542 estimate D2E/DX2 ! ! A19 A(3,5,4) 118.0804 estimate D2E/DX2 ! ! A20 A(1,7,2) 118.0787 estimate D2E/DX2 ! ! A21 A(4,9,10) 110.2836 estimate D2E/DX2 ! ! A22 A(4,9,11) 109.6694 estimate D2E/DX2 ! ! A23 A(4,9,12) 109.9003 estimate D2E/DX2 ! ! A24 A(10,9,11) 108.3183 estimate D2E/DX2 ! ! A25 A(10,9,12) 109.1153 estimate D2E/DX2 ! ! A26 A(11,9,12) 109.5269 estimate D2E/DX2 ! ! A27 A(2,13,14) 110.2838 estimate D2E/DX2 ! ! A28 A(2,13,15) 109.6693 estimate D2E/DX2 ! ! A29 A(2,13,16) 109.9007 estimate D2E/DX2 ! ! A30 A(14,13,15) 108.318 estimate D2E/DX2 ! ! A31 A(14,13,16) 109.1154 estimate D2E/DX2 ! ! A32 A(15,13,16) 109.5266 estimate D2E/DX2 ! ! D1 D(7,1,4,5) 40.3096 estimate D2E/DX2 ! ! D2 D(7,1,4,9) 160.9992 estimate D2E/DX2 ! ! D3 D(7,1,4,17) -77.5782 estimate D2E/DX2 ! ! D4 D(8,1,4,5) -139.9357 estimate D2E/DX2 ! ! D5 D(8,1,4,9) -19.246 estimate D2E/DX2 ! ! D6 D(8,1,4,17) 102.1766 estimate D2E/DX2 ! ! D7 D(4,1,7,2) 6.4293 estimate D2E/DX2 ! ! D8 D(8,1,7,2) -173.3342 estimate D2E/DX2 ! ! D9 D(7,2,3,5) 40.32 estimate D2E/DX2 ! ! D10 D(7,2,3,6) -139.925 estimate D2E/DX2 ! ! D11 D(13,2,3,5) 161.0101 estimate D2E/DX2 ! ! D12 D(13,2,3,6) -19.2349 estimate D2E/DX2 ! ! D13 D(18,2,3,5) -77.5663 estimate D2E/DX2 ! ! D14 D(18,2,3,6) 102.1887 estimate D2E/DX2 ! ! D15 D(3,2,7,1) -46.7336 estimate D2E/DX2 ! ! D16 D(13,2,7,1) -170.3564 estimate D2E/DX2 ! ! D17 D(18,2,7,1) 70.732 estimate D2E/DX2 ! ! D18 D(3,2,13,14) -60.6577 estimate D2E/DX2 ! ! D19 D(3,2,13,15) 58.5476 estimate D2E/DX2 ! ! D20 D(3,2,13,16) 179.0051 estimate D2E/DX2 ! ! D21 D(7,2,13,14) 61.7178 estimate D2E/DX2 ! ! D22 D(7,2,13,15) -179.077 estimate D2E/DX2 ! ! D23 D(7,2,13,16) -58.6195 estimate D2E/DX2 ! ! D24 D(18,2,13,14) 179.4032 estimate D2E/DX2 ! ! D25 D(18,2,13,15) -61.3915 estimate D2E/DX2 ! ! D26 D(18,2,13,16) 59.0659 estimate D2E/DX2 ! ! D27 D(2,3,5,4) 6.4185 estimate D2E/DX2 ! ! D28 D(6,3,5,4) -173.3453 estimate D2E/DX2 ! ! D29 D(1,4,5,3) -46.7229 estimate D2E/DX2 ! ! D30 D(9,4,5,3) -170.3451 estimate D2E/DX2 ! ! D31 D(17,4,5,3) 70.744 estimate D2E/DX2 ! ! D32 D(1,4,9,10) -60.6599 estimate D2E/DX2 ! ! D33 D(1,4,9,11) 58.5458 estimate D2E/DX2 ! ! D34 D(1,4,9,12) 179.0033 estimate D2E/DX2 ! ! D35 D(5,4,9,10) 61.717 estimate D2E/DX2 ! ! D36 D(5,4,9,11) -179.0773 estimate D2E/DX2 ! ! D37 D(5,4,9,12) -58.6198 estimate D2E/DX2 ! ! D38 D(17,4,9,10) 179.402 estimate D2E/DX2 ! ! D39 D(17,4,9,11) -61.3924 estimate D2E/DX2 ! ! D40 D(17,4,9,12) 59.0652 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 100 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 9 13:21:54 2024, MaxMem= 104857600 cpu: 0.2 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 2.405656 3 6 0 1.528780 0.000000 2.386784 4 6 0 1.210824 0.915042 0.184764 5 8 0 2.087140 0.401893 1.219100 6 8 0 2.215343 -0.321668 3.320396 7 8 0 -0.527395 -0.490892 1.147889 8 8 0 -0.477322 -0.280566 -1.067664 9 6 0 2.030171 1.064129 -1.081336 10 1 0 2.415678 0.086020 -1.403269 11 1 0 1.399301 1.467843 -1.884507 12 1 0 2.875695 1.742922 -0.901991 13 6 0 -0.571508 -0.862340 3.513041 14 1 0 -0.254051 -1.907205 3.384850 15 1 0 -0.204455 -0.506871 4.485141 16 1 0 -1.669359 -0.814991 3.495267 17 1 0 0.833415 1.903762 0.511558 18 1 0 -0.330813 1.049442 2.532374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.405656 0.000000 3 C 2.834415 1.528897 0.000000 4 C 1.528900 2.689936 2.405678 0.000000 5 O 2.450281 2.434253 1.355275 1.449518 0.000000 6 O 4.004528 2.418257 1.202693 3.517200 2.226078 7 O 1.355275 1.449516 2.450243 2.434269 2.763680 8 O 1.202689 3.517173 4.004545 2.418243 3.503071 9 C 2.534413 4.172898 3.662188 1.515442 2.394537 10 H 2.795007 4.511187 3.893390 2.158889 2.661678 11 H 2.768388 4.745325 4.518324 2.150115 3.352871 12 H 3.481521 4.716771 3.958282 2.153652 2.630438 13 C 3.662200 1.515439 2.534423 4.172916 3.732140 14 H 3.893480 2.158887 2.795005 4.511262 3.937459 15 H 4.518319 2.150111 2.768415 4.745323 4.091978 16 H 3.958265 2.153654 3.481529 4.716768 4.557744 17 H 2.140229 2.811849 2.761216 1.107609 2.080397 18 H 2.761102 1.107621 2.140237 2.811758 2.826749 6 7 8 9 10 6 O 0.000000 7 O 3.503004 0.000000 8 O 5.148516 2.226078 0.000000 9 C 4.618438 3.732114 2.845332 0.000000 10 H 4.745456 3.937374 2.935382 1.099525 0.000000 11 H 5.564107 4.091971 2.691818 1.098210 1.781586 12 H 4.746277 4.557736 3.919781 1.099016 1.791150 13 C 2.845344 2.394548 4.618462 5.620348 5.830332 14 H 2.935301 2.661701 4.745597 5.830378 5.833222 15 H 2.691905 3.352878 5.564110 6.200585 6.472247 16 H 3.919804 2.630457 4.746252 6.177614 6.441662 17 H 3.840812 2.826851 2.997210 2.162064 3.078036 18 H 2.997304 2.080402 3.840660 4.316638 4.894965 11 12 13 14 15 11 H 0.000000 12 H 1.794643 0.000000 13 C 6.200594 6.177630 0.000000 14 H 6.472298 6.441719 1.099525 0.000000 15 H 6.858858 6.600764 1.098210 1.781583 0.000000 16 H 6.600756 6.821754 1.099015 1.791151 1.794640 17 H 2.500276 2.488956 4.316715 4.895085 4.762109 18 H 4.762058 4.749471 2.162072 3.078046 2.500274 16 17 18 16 H 0.000000 17 H 4.749528 0.000000 18 H 2.488972 2.483744 0.000000 Stoichiometry C6H8O4 Framework group C1[X(C6H8O4)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037665 -0.965259 -0.059676 2 6 0 1.262487 -0.463740 0.435259 3 6 0 1.037669 0.965258 -0.059662 4 6 0 -1.262501 0.463726 0.435285 5 8 0 -0.258737 1.357420 -0.107735 6 8 0 1.921045 1.713575 -0.385452 7 8 0 0.258748 -1.357380 -0.107892 8 8 0 -1.921054 -1.713594 -0.385375 9 6 0 -2.622627 1.009390 0.049444 10 1 0 -2.728469 1.030444 -1.044772 11 1 0 -3.410131 0.363383 0.460025 12 1 0 -2.741859 2.028868 0.442235 13 6 0 2.622641 -1.009392 0.049514 14 1 0 2.728591 -1.030375 -1.044693 15 1 0 3.410111 -0.363416 0.460210 16 1 0 2.741834 -2.028894 0.442252 17 1 0 -1.155863 0.454239 1.537708 18 1 0 1.155746 -0.454304 1.537684 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1838545 1.1882454 0.8129855 Leave Link 202 at Wed Oct 9 13:21:54 2024, MaxMem= 104857600 cpu: 0.2 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 20 primitive shells out of 260 were deleted. There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 180 symmetry adapted basis functions of A symmetry. 180 basis functions, 386 primitive gaussians, 190 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 561.5068574695 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.0095602635 Hartrees. Nuclear repulsion after empirical dispersion term = 561.4972972060 Hartrees. Leave Link 301 at Wed Oct 9 13:21:55 2024, MaxMem= 104857600 cpu: 0.8 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 180 RedAO= T EigKep= 2.48D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 18 MxSgA2= 18. Leave Link 302 at Wed Oct 9 13:21:55 2024, MaxMem= 104857600 cpu: 3.0 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 9 13:21:55 2024, MaxMem= 104857600 cpu: 0.5 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe) ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -513.069418034199 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Wed Oct 9 13:21:56 2024, MaxMem= 104857600 cpu: 10.8 elap: 0.7 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104779818 LenY= 104743277 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -534.069568282322 DIIS: error= 2.44D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -534.069568282322 IErMin= 1 ErrMin= 2.44D-02 ErrMax= 2.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-01 BMatP= 2.86D-01 IDIUse=3 WtCom= 7.56D-01 WtEn= 2.44D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.436 Goal= None Shift= 0.000 GapD= 0.436 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=3.92D-03 MaxDP=1.07D-01 OVMax= 1.23D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 3.91D-03 CP: 9.88D-01 E= -534.061531475333 Delta-E= 0.008036806988 Rises=F Damp=F DIIS: error= 2.84D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -534.069568282322 IErMin= 1 ErrMin= 2.44D-02 ErrMax= 2.84D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-01 BMatP= 2.86D-01 IDIUse=3 WtCom= 7.16D-01 WtEn= 2.84D-01 Coeff-Com: 0.467D+00 0.533D+00 Coeff-En: 0.513D+00 0.487D+00 Coeff: 0.480D+00 0.520D+00 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=2.14D-03 MaxDP=7.30D-02 DE= 8.04D-03 OVMax= 9.66D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.21D-03 CP: 9.91D-01 5.48D-01 E= -534.216686933773 Delta-E= -0.155155458440 Rises=F Damp=F DIIS: error= 8.77D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -534.216686933773 IErMin= 3 ErrMin= 8.77D-03 ErrMax= 8.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-02 BMatP= 2.28D-01 IDIUse=3 WtCom= 9.12D-01 WtEn= 8.77D-02 Coeff-Com: 0.953D-01 0.245D+00 0.660D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.869D-01 0.223D+00 0.690D+00 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=7.32D-04 MaxDP=2.92D-02 DE=-1.55D-01 OVMax= 4.23D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 4.35D-04 CP: 9.91D-01 6.27D-01 5.86D-01 E= -534.229966041962 Delta-E= -0.013279108189 Rises=F Damp=F DIIS: error= 3.31D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -534.229966041962 IErMin= 4 ErrMin= 3.31D-03 ErrMax= 3.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-03 BMatP= 2.18D-02 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.31D-02 Coeff-Com: -0.366D-02 0.470D-01 0.347D+00 0.610D+00 Coeff-En: 0.000D+00 0.000D+00 0.122D+00 0.878D+00 Coeff: -0.354D-02 0.454D-01 0.339D+00 0.619D+00 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=2.72D-04 MaxDP=9.20D-03 DE=-1.33D-02 OVMax= 1.02D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.10D-04 CP: 9.90D-01 6.30D-01 7.63D-01 7.15D-01 E= -534.232572353774 Delta-E= -0.002606311812 Rises=F Damp=F DIIS: error= 7.09D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -534.232572353774 IErMin= 5 ErrMin= 7.09D-04 ErrMax= 7.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-04 BMatP= 3.71D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.09D-03 Coeff-Com: -0.533D-02 0.961D-02 0.134D+00 0.300D+00 0.561D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.529D-02 0.954D-02 0.133D+00 0.298D+00 0.564D+00 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=4.83D-05 MaxDP=1.28D-03 DE=-2.61D-03 OVMax= 1.81D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 3.56D-05 CP: 9.90D-01 6.33D-01 7.67D-01 7.54D-01 7.77D-01 E= -534.232676732307 Delta-E= -0.000104378532 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -534.232676732307 IErMin= 6 ErrMin= 1.34D-04 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-06 BMatP= 1.36D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: -0.703D-03-0.626D-02-0.176D-01-0.206D-01 0.119D+00 0.926D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.702D-03-0.626D-02-0.175D-01-0.205D-01 0.119D+00 0.926D+00 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=2.41D-05 MaxDP=3.18D-04 DE=-1.04D-04 OVMax= 1.02D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.17D-05 CP: 9.90D-01 6.34D-01 7.78D-01 7.75D-01 8.90D-01 CP: 1.16D+00 E= -534.232686410584 Delta-E= -0.000009678277 Rises=F Damp=F DIIS: error= 4.83D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -534.232686410584 IErMin= 7 ErrMin= 4.83D-05 ErrMax= 4.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-07 BMatP= 6.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D-03-0.306D-02-0.168D-01-0.351D-01-0.164D-01 0.287D+00 Coeff-Com: 0.784D+00 Coeff: 0.376D-03-0.306D-02-0.168D-01-0.351D-01-0.164D-01 0.287D+00 Coeff: 0.784D+00 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=7.69D-06 MaxDP=1.23D-04 DE=-9.68D-06 OVMax= 3.51D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -534.232712365918 Delta-E= -0.000025955334 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -534.232712365918 IErMin= 1 ErrMin= 1.70D-05 ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 1.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=7.69D-06 MaxDP=1.23D-04 DE=-2.60D-05 OVMax= 1.60D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.13D-06 CP: 1.00D+00 E= -534.232712605626 Delta-E= -0.000000239709 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -534.232712605626 IErMin= 2 ErrMin= 1.39D-05 ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-08 BMatP= 1.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D+00 0.804D+00 Coeff: 0.196D+00 0.804D+00 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=6.08D-05 DE=-2.40D-07 OVMax= 1.04D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.51D-06 CP: 1.00D+00 1.03D+00 E= -534.232712626162 Delta-E= -0.000000020536 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -534.232712626162 IErMin= 3 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-08 BMatP= 3.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.826D-01 0.518D+00 0.564D+00 Coeff: -0.826D-01 0.518D+00 0.564D+00 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=9.46D-07 MaxDP=2.31D-05 DE=-2.05D-08 OVMax= 3.81D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.32D-07 CP: 1.00D+00 1.15D+00 7.41D-01 E= -534.232712657376 Delta-E= -0.000000031213 Rises=F Damp=F DIIS: error= 1.73D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -534.232712657376 IErMin= 4 ErrMin= 1.73D-06 ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-10 BMatP= 3.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-01 0.114D+00 0.151D+00 0.778D+00 Coeff: -0.437D-01 0.114D+00 0.151D+00 0.778D+00 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=2.67D-07 MaxDP=5.62D-06 DE=-3.12D-08 OVMax= 1.93D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.89D-07 CP: 1.00D+00 1.17D+00 8.13D-01 1.13D+00 E= -534.232712659083 Delta-E= -0.000000001707 Rises=F Damp=F DIIS: error= 7.03D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -534.232712659083 IErMin= 5 ErrMin= 7.03D-07 ErrMax= 7.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 8.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.997D-02-0.781D-01-0.119D+00 0.149D+00 0.104D+01 Coeff: 0.997D-02-0.781D-01-0.119D+00 0.149D+00 0.104D+01 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=1.90D-07 MaxDP=2.91D-06 DE=-1.71D-09 OVMax= 1.35D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 5.36D-08 CP: 1.00D+00 1.19D+00 8.43D-01 1.37D+00 1.15D+00 E= -534.232712659500 Delta-E= -0.000000000417 Rises=F Damp=F DIIS: error= 2.05D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -534.232712659500 IErMin= 6 ErrMin= 2.05D-07 ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 2.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.641D-02-0.360D-01-0.560D-01 0.137D-01 0.369D+00 0.702D+00 Coeff: 0.641D-02-0.360D-01-0.560D-01 0.137D-01 0.369D+00 0.702D+00 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=3.18D-08 MaxDP=6.65D-07 DE=-4.17D-10 OVMax= 2.41D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.94D-08 CP: 1.00D+00 1.19D+00 8.47D-01 1.40D+00 1.20D+00 CP: 9.63D-01 E= -534.232712659526 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 8.18D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -534.232712659526 IErMin= 7 ErrMin= 8.18D-08 ErrMax= 8.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-12 BMatP= 1.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.452D-03 0.452D-03-0.609D-03-0.115D-01-0.277D-01 0.205D+00 Coeff-Com: 0.834D+00 Coeff: 0.452D-03 0.452D-03-0.609D-03-0.115D-01-0.277D-01 0.205D+00 Coeff: 0.834D+00 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=2.47D-07 DE=-2.52D-11 OVMax= 1.09D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 7.17D-09 CP: 1.00D+00 1.19D+00 8.48D-01 1.40D+00 1.22D+00 CP: 1.10D+00 1.17D+00 E= -534.232712659518 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 3.56D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -534.232712659526 IErMin= 8 ErrMin= 3.56D-08 ErrMax= 3.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-13 BMatP= 1.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.818D-03 0.581D-02 0.884D-02-0.826D-02-0.762D-01-0.380D-01 Coeff-Com: 0.358D+00 0.750D+00 Coeff: -0.818D-03 0.581D-02 0.884D-02-0.826D-02-0.762D-01-0.380D-01 Coeff: 0.358D+00 0.750D+00 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=6.42D-09 MaxDP=1.12D-07 DE= 8.19D-12 OVMax= 5.45D-07 SCF Done: E(RwB97XD) = -534.232712660 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0063 KE= 5.309091941389D+02 PE=-2.373314433901D+03 EE= 7.466752298968D+02 Leave Link 502 at Wed Oct 9 13:22:15 2024, MaxMem= 104857600 cpu: 304.4 elap: 19.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.33283 -19.33282 -19.27106 -19.27105 -10.44908 Alpha occ. eigenvalues -- -10.44907 -10.39920 -10.39919 -10.31641 -10.31641 Alpha occ. eigenvalues -- -1.24463 -1.21395 -1.14674 -1.14636 -0.91698 Alpha occ. eigenvalues -- -0.89966 -0.78285 -0.78038 -0.73392 -0.67708 Alpha occ. eigenvalues -- -0.65063 -0.62824 -0.58196 -0.55227 -0.54180 Alpha occ. eigenvalues -- -0.53509 -0.51927 -0.51505 -0.50701 -0.49408 Alpha occ. eigenvalues -- -0.48964 -0.47452 -0.46732 -0.44775 -0.41678 Alpha occ. eigenvalues -- -0.41056 -0.36866 -0.36455 Alpha virt. eigenvalues -- 0.05548 0.05938 0.11622 0.15033 0.16021 Alpha virt. eigenvalues -- 0.17278 0.19509 0.19841 0.20281 0.20775 Alpha virt. eigenvalues -- 0.22093 0.23942 0.26540 0.28494 0.28547 Alpha virt. eigenvalues -- 0.32502 0.37111 0.38256 0.41405 0.42354 Alpha virt. eigenvalues -- 0.48475 0.49531 0.50111 0.52580 0.52899 Alpha virt. eigenvalues -- 0.55162 0.55992 0.60180 0.60300 0.61397 Alpha virt. eigenvalues -- 0.65805 0.66698 0.67194 0.67924 0.69025 Alpha virt. eigenvalues -- 0.69740 0.70797 0.71616 0.72321 0.73164 Alpha virt. eigenvalues -- 0.73792 0.74035 0.74683 0.74855 0.76780 Alpha virt. eigenvalues -- 0.83973 0.84993 0.90188 0.92132 0.94226 Alpha virt. eigenvalues -- 0.95621 1.02566 1.05641 1.09494 1.09844 Alpha virt. eigenvalues -- 1.11528 1.12909 1.17731 1.18460 1.21860 Alpha virt. eigenvalues -- 1.21868 1.25039 1.26065 1.28015 1.31227 Alpha virt. eigenvalues -- 1.31573 1.37292 1.39214 1.42097 1.46077 Alpha virt. eigenvalues -- 1.46341 1.48328 1.49232 1.51410 1.53602 Alpha virt. eigenvalues -- 1.53979 1.58529 1.60813 1.64409 1.64634 Alpha virt. eigenvalues -- 1.67599 1.68988 1.72167 1.72423 1.72812 Alpha virt. eigenvalues -- 1.72924 1.75255 1.76527 1.79550 1.80616 Alpha virt. eigenvalues -- 1.80952 1.83140 1.84697 1.87537 1.88819 Alpha virt. eigenvalues -- 1.89187 1.91222 1.94921 1.98120 2.00175 Alpha virt. eigenvalues -- 2.05198 2.05709 2.06727 2.11513 2.15899 Alpha virt. eigenvalues -- 2.21404 2.24875 2.25185 2.28083 2.30178 Alpha virt. eigenvalues -- 2.33811 2.35354 2.40331 2.48713 2.49025 Alpha virt. eigenvalues -- 2.49372 2.51115 2.54387 2.56807 2.57140 Alpha virt. eigenvalues -- 2.62241 2.62982 2.70158 2.71971 2.76572 Alpha virt. eigenvalues -- 2.77027 2.90009 2.90605 2.98844 3.04796 Alpha virt. eigenvalues -- 3.08231 3.08632 3.14462 3.20402 3.21359 Alpha virt. eigenvalues -- 3.28667 3.39991 3.47760 3.54103 3.55732 Alpha virt. eigenvalues -- 3.60380 3.61730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.464261 -0.067173 -0.012841 0.269101 -0.016327 0.000048 2 C -0.067173 5.022709 0.269095 0.018120 -0.082293 -0.082729 3 C -0.012841 0.269095 4.464256 -0.067177 0.396769 0.775245 4 C 0.269101 0.018120 -0.067177 5.022682 0.247454 0.000788 5 O -0.016327 -0.082293 0.396769 0.247454 7.806353 -0.053473 6 O 0.000048 -0.082729 0.775245 0.000788 -0.053473 7.557018 7 O 0.396767 0.247450 -0.016327 -0.082292 0.002067 0.000884 8 O 0.775244 0.000787 0.000048 -0.082726 0.000884 -0.000000 9 C -0.033610 0.000524 0.001308 0.418772 -0.031420 -0.000077 10 H -0.004757 0.000164 -0.000221 -0.028167 0.002211 -0.000022 11 H -0.001620 0.000023 0.000030 -0.016740 0.002903 0.000002 12 H 0.005309 0.000047 -0.000002 -0.013367 0.001780 -0.000012 13 C 0.001308 0.418770 -0.033611 0.000524 0.003133 0.007190 14 H -0.000221 -0.028165 -0.004758 0.000164 0.000078 0.002184 15 H 0.000030 -0.016739 -0.001618 0.000023 0.000200 0.006644 16 H -0.000002 -0.013366 0.005309 0.000047 -0.000115 0.000312 17 H -0.026138 0.003391 -0.006481 0.361785 -0.025885 0.000194 18 H -0.006482 0.361784 -0.026139 0.003392 -0.000787 0.000631 7 8 9 10 11 12 1 C 0.396767 0.775244 -0.033610 -0.004757 -0.001620 0.005309 2 C 0.247450 0.000787 0.000524 0.000164 0.000023 0.000047 3 C -0.016327 0.000048 0.001308 -0.000221 0.000030 -0.000002 4 C -0.082292 -0.082726 0.418772 -0.028167 -0.016740 -0.013367 5 O 0.002067 0.000884 -0.031420 0.002211 0.002903 0.001780 6 O 0.000884 -0.000000 -0.000077 -0.000022 0.000002 -0.000012 7 O 7.806353 -0.053473 0.003132 0.000078 0.000200 -0.000115 8 O -0.053473 7.557015 0.007186 0.002182 0.006647 0.000312 9 C 0.003132 0.007186 4.496041 0.397008 0.384451 0.383890 10 H 0.000078 0.002182 0.397008 0.597231 -0.017765 -0.023305 11 H 0.000200 0.006647 0.384451 -0.017765 0.594837 -0.019146 12 H -0.000115 0.000312 0.383890 -0.023305 -0.019146 0.611259 13 C -0.031417 -0.000077 0.000005 0.000004 -0.000001 -0.000000 14 H 0.002211 -0.000022 0.000004 -0.000002 0.000000 0.000000 15 H 0.002903 0.000002 -0.000001 0.000000 -0.000000 0.000000 16 H 0.001780 -0.000012 -0.000000 0.000000 0.000000 0.000000 17 H -0.000787 0.000630 -0.021781 0.007558 -0.001854 -0.007097 18 H -0.025886 0.000194 0.000101 -0.000009 0.000021 -0.000009 13 14 15 16 17 18 1 C 0.001308 -0.000221 0.000030 -0.000002 -0.026138 -0.006482 2 C 0.418770 -0.028165 -0.016739 -0.013366 0.003391 0.361784 3 C -0.033611 -0.004758 -0.001618 0.005309 -0.006481 -0.026139 4 C 0.000524 0.000164 0.000023 0.000047 0.361785 0.003392 5 O 0.003133 0.000078 0.000200 -0.000115 -0.025885 -0.000787 6 O 0.007190 0.002184 0.006644 0.000312 0.000194 0.000631 7 O -0.031417 0.002211 0.002903 0.001780 -0.000787 -0.025886 8 O -0.000077 -0.000022 0.000002 -0.000012 0.000630 0.000194 9 C 0.000005 0.000004 -0.000001 -0.000000 -0.021781 0.000101 10 H 0.000004 -0.000002 0.000000 0.000000 0.007558 -0.000009 11 H -0.000001 0.000000 -0.000000 0.000000 -0.001854 0.000021 12 H -0.000000 0.000000 0.000000 0.000000 -0.007097 -0.000009 13 C 4.496037 0.397007 0.384452 0.383889 0.000101 -0.021784 14 H 0.397007 0.597227 -0.017766 -0.023305 -0.000009 0.007558 15 H 0.384452 -0.017766 0.594841 -0.019146 0.000021 -0.001854 16 H 0.383889 -0.023305 -0.019146 0.611259 -0.000009 -0.007097 17 H 0.000101 -0.000009 0.000021 -0.000009 0.641469 0.001994 18 H -0.021784 0.007558 -0.001854 -0.007097 0.001994 0.641478 Mulliken charges: 1 1 C 0.257102 2 C -0.052401 3 C 0.257114 4 C -0.052383 5 O -0.253534 6 O -0.214827 7 O -0.253530 8 O -0.214824 9 C -0.005533 10 H 0.067811 11 H 0.068010 12 H 0.060454 13 C -0.005526 14 H 0.067813 15 H 0.068009 16 H 0.060454 17 H 0.072897 18 H 0.072894 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.257102 2 C 0.020493 3 C 0.257114 4 C 0.020514 5 O -0.253534 6 O -0.214827 7 O -0.253530 8 O -0.214824 9 C 0.190743 13 C 0.190750 Electronic spatial extent (au): = 1407.0233 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0001 Z= 2.6723 Tot= 2.6723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.1519 YY= -67.9278 ZZ= -54.2212 XY= -10.9260 XZ= 0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6151 YY= -8.1609 ZZ= 5.5458 XY= -10.9260 XZ= 0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.0002 ZZZ= -1.7434 XYY= 0.0003 XXY= 0.0001 XXZ= 6.4221 XZZ= -0.0004 YZZ= 0.0000 YYZ= 5.8393 XYZ= 4.1540 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1094.3331 YYYY= -568.0092 ZZZZ= -97.5605 XXXY= -36.4319 XXXZ= 0.0007 YYYX= -20.6436 YYYZ= 0.0002 ZZZX= -0.0009 ZZZY= 0.0003 XXYY= -299.1910 XXZZ= -196.4491 YYZZ= -106.2938 XXYZ= 0.0014 YYXZ= 0.0007 ZZXY= 3.4771 N-N= 5.614972972060D+02 E-N=-2.373314435170D+03 KE= 5.309091941389D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Oct 9 13:22:15 2024, MaxMem= 104857600 cpu: 1.7 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) ******************************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 /E2PERT / : Analyze NBO Fock matrix /BOAO / : Print the AO bond-order matrix /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: L-Lactate Storage needed: 98370 in NPA, 130478 in NBO ( 104855800 available) Spinless AO bond-order matrix: AO 1 2 3 4 5 6 7 8 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 2.0576 -0.1045 -0.1031 0.0119 -0.0066 -0.0016 -0.0094 -0.0477 2. C 1 (S) -0.1045 0.3623 0.2055 -0.0259 0.0144 0.0016 0.0230 0.0819 3. C 1 (S) -0.1031 0.2055 0.1651 0.0074 0.0789 0.0333 0.0092 0.0723 4. C 1 (px) 0.0119 -0.0259 0.0074 0.3916 0.0271 0.0162 0.0293 -0.0231 5. C 1 (py) -0.0066 0.0144 0.0789 0.0271 0.4361 0.0449 -0.0256 0.0641 6. C 1 (pz) -0.0016 0.0016 0.0333 0.0162 0.0449 0.3250 -0.0193 -0.0334 7. C 1 (px) -0.0094 0.0230 0.0092 0.0293 -0.0256 -0.0193 0.0336 -0.0100 8. C 1 (py) -0.0477 0.0819 0.0723 -0.0231 0.0641 -0.0334 -0.0100 0.0752 9. C 1 (pz) -0.0193 0.0349 0.0322 -0.0167 -0.0291 0.1476 -0.0081 -0.0027 10. C 1 (d5) 0.0025 -0.0100 -0.0055 -0.0055 0.0076 -0.0104 0.0008 -0.0003 11. C 1 (d2) -0.0009 0.0041 -0.0008 -0.0047 -0.0014 -0.0118 -0.0035 0.0035 12. C 1 (d3) -0.0014 0.0065 0.0016 -0.0027 0.0057 -0.0144 0.0032 -0.0010 13. C 1 (d4) -0.0009 0.0023 0.0066 0.0147 -0.0089 -0.0074 -0.0085 0.0163 14. C 1 (d1) -0.0013 0.0055 -0.0020 -0.0228 -0.0116 -0.0005 -0.0030 0.0002 15. C 2 (S) -0.0028 0.0033 0.0206 0.0096 -0.0000 0.0006 0.0131 0.0081 16. C 2 (S) 0.0026 -0.0064 -0.0345 -0.0251 -0.0092 -0.0066 -0.0148 -0.0119 17. C 2 (S) 0.0058 -0.0026 -0.0101 -0.0226 0.0042 0.0139 -0.0157 -0.0017 18. C 2 (px) -0.0134 0.0372 0.0727 0.0642 -0.0028 0.0047 0.0213 0.0061 19. C 2 (py) -0.0054 0.0103 0.0210 0.0231 -0.0022 0.0119 0.0058 -0.0112 20. C 2 (pz) -0.0019 0.0024 -0.0060 0.0187 0.0013 -0.0238 0.0161 -0.0078 21. C 2 (px) -0.0245 0.0397 0.0470 0.0177 -0.0152 -0.0065 0.0198 0.0101 22. C 2 (py) 0.0034 -0.0021 0.0048 0.0181 0.0034 0.0157 0.0022 -0.0053 23. C 2 (pz) 0.0021 -0.0035 -0.0074 0.0147 -0.0030 -0.0185 0.0085 -0.0043 24. C 2 (d5) -0.0002 -0.0003 0.0009 -0.0015 -0.0010 -0.0060 0.0022 -0.0003 25. C 2 (d2) 0.0013 -0.0032 -0.0037 -0.0031 0.0023 -0.0032 -0.0012 0.0011 26. C 2 (d3) 0.0009 -0.0025 -0.0031 -0.0070 0.0037 -0.0022 -0.0006 -0.0005 27. C 2 (d4) -0.0011 0.0040 0.0024 0.0141 -0.0008 -0.0003 -0.0006 0.0047 28. C 2 (d1) 0.0023 -0.0053 -0.0066 -0.0082 0.0014 0.0022 -0.0027 -0.0007 29. C 3 (S) -0.0021 0.0031 0.0031 0.0039 0.0040 -0.0013 0.0019 0.0038 30. C 3 (S) 0.0031 -0.0067 -0.0109 -0.0092 -0.0115 0.0057 -0.0030 -0.0111 31. C 3 (S) 0.0031 -0.0109 -0.0087 -0.0242 -0.0159 -0.0048 0.0013 -0.0135 32. C 3 (px) -0.0039 0.0092 0.0242 0.0002 0.0163 0.0074 0.0040 0.0046 33. C 3 (py) -0.0040 0.0115 0.0159 0.0163 0.0149 -0.0163 0.0104 0.0180 34. C 3 (pz) -0.0013 0.0057 -0.0048 -0.0074 0.0163 0.0063 -0.0002 -0.0096 35. C 3 (px) -0.0019 0.0030 -0.0013 0.0040 0.0104 0.0002 -0.0040 -0.0005 36. C 3 (py) -0.0039 0.0111 0.0135 0.0046 0.0180 0.0096 -0.0005 0.0080 37. C 3 (pz) -0.0043 0.0079 0.0002 -0.0109 0.0106 0.0002 0.0015 -0.0033 38. C 3 (d5) -0.0005 0.0007 0.0001 -0.0004 0.0005 -0.0003 -0.0011 -0.0006 39. C 3 (d2) 0.0008 -0.0031 -0.0001 0.0018 -0.0030 -0.0002 0.0069 -0.0000 40. C 3 (d3) 0.0000 0.0003 0.0012 0.0010 0.0001 0.0001 0.0009 0.0010 41. C 3 (d4) 0.0003 -0.0009 0.0011 0.0017 -0.0020 -0.0019 0.0017 0.0010 42. C 3 (d1) 0.0011 -0.0039 -0.0086 -0.0026 -0.0047 -0.0028 0.0021 -0.0020 43. C 4 (S) 0.0128 -0.0287 0.0159 0.0069 -0.0542 -0.0179 -0.0086 0.0127 44. C 4 (S) -0.0259 0.0543 0.0137 -0.0121 0.1127 0.0355 0.0081 -0.0003 45. C 4 (S) 0.0039 0.0081 -0.0342 -0.0134 0.1323 0.0410 0.0270 -0.0674 46. C 4 (px) -0.0127 0.0303 0.0330 0.0089 0.0531 0.0209 -0.0058 0.0146 47. C 4 (py) 0.0680 -0.1545 -0.1377 0.0385 -0.2665 -0.1069 -0.0078 -0.0384 48. C 4 (pz) 0.0280 -0.0708 -0.0384 0.0131 -0.1292 -0.0010 -0.0025 -0.0073 49. C 4 (px) -0.0075 0.0087 0.0114 0.0338 0.0508 0.0097 -0.0147 0.0039 50. C 4 (py) 0.0107 -0.0276 -0.0210 0.0114 -0.1081 -0.0457 -0.0126 0.0164 51. C 4 (pz) 0.0066 -0.0230 -0.0032 0.0075 -0.0584 -0.0087 -0.0122 0.0163 52. C 4 (d5) 0.0039 -0.0071 -0.0045 0.0006 -0.0065 -0.0085 0.0028 -0.0009 53. C 4 (d2) 0.0009 -0.0011 -0.0022 -0.0029 -0.0041 0.0012 -0.0028 -0.0015 54. C 4 (d3) -0.0053 0.0098 0.0070 -0.0020 0.0131 -0.0064 -0.0011 0.0052 55. C 4 (d4) 0.0075 -0.0137 -0.0146 0.0055 -0.0114 -0.0081 0.0010 -0.0056 56. C 4 (d1) 0.0027 -0.0046 -0.0058 -0.0100 -0.0099 -0.0041 -0.0029 -0.0016 57. O 5 (S) -0.0008 0.0024 -0.0208 0.0014 0.0043 -0.0021 -0.0001 -0.0103 58. O 5 (S) 0.0011 -0.0056 0.0330 -0.0040 -0.0114 0.0033 0.0001 0.0144 59. O 5 (S) 0.0022 -0.0058 0.0477 -0.0074 -0.0216 0.0133 0.0007 0.0250 60. O 5 (px) -0.0048 0.0147 0.0075 0.0060 0.0198 0.0003 -0.0029 0.0056 61. O 5 (py) -0.0191 0.0503 0.0997 -0.0040 0.0738 0.0355 -0.0248 0.0308 62. O 5 (pz) -0.0039 0.0292 -0.0053 0.0002 0.0236 -0.0054 -0.0719 -0.0002 63. O 5 (px) -0.0039 0.0110 -0.0016 0.0067 0.0152 -0.0052 -0.0031 0.0007 64. O 5 (py) -0.0166 0.0407 0.0695 -0.0053 0.0646 0.0245 -0.0172 0.0181 65. O 5 (pz) -0.0042 0.0253 0.0010 -0.0019 0.0219 -0.0025 -0.0494 0.0015 66. O 5 (d5) 0.0001 -0.0001 0.0009 -0.0001 -0.0010 0.0001 -0.0013 0.0003 67. O 5 (d2) -0.0006 0.0017 0.0009 -0.0006 0.0028 0.0007 -0.0007 -0.0000 68. O 5 (d3) -0.0000 -0.0002 0.0014 -0.0000 0.0003 -0.0000 0.0016 0.0005 69. O 5 (d4) 0.0004 -0.0011 0.0002 -0.0001 -0.0024 -0.0007 -0.0007 0.0002 70. O 5 (d1) -0.0007 0.0015 0.0017 0.0000 0.0032 0.0004 0.0003 0.0005 71. O 6 (S) -0.0002 0.0007 -0.0006 -0.0002 0.0008 0.0009 0.0004 -0.0017 72. O 6 (S) -0.0000 -0.0008 -0.0013 0.0007 -0.0012 -0.0020 -0.0024 0.0027 73. O 6 (S) 0.0021 -0.0048 -0.0083 0.0008 -0.0086 -0.0034 -0.0029 0.0014 74. O 6 (px) -0.0008 -0.0016 0.0044 -0.0014 0.0010 0.0014 0.0012 0.0020 75. O 6 (py) 0.0021 -0.0063 -0.0218 -0.0024 -0.0125 0.0077 0.0032 -0.0114 76. O 6 (pz) 0.0021 -0.0115 -0.0080 0.0039 -0.0166 -0.0068 0.0391 0.0013 77. O 6 (px) -0.0006 -0.0005 0.0059 -0.0015 0.0018 0.0005 0.0019 0.0035 78. O 6 (py) 0.0016 -0.0054 -0.0150 -0.0014 -0.0106 0.0038 0.0030 -0.0087 79. O 6 (pz) 0.0036 -0.0119 -0.0078 0.0051 -0.0161 -0.0050 0.0276 0.0011 80. O 6 (d5) 0.0000 -0.0002 -0.0006 -0.0002 -0.0003 -0.0000 0.0004 -0.0003 81. O 6 (d2) 0.0000 -0.0000 0.0000 -0.0002 -0.0000 0.0002 -0.0009 -0.0000 82. O 6 (d3) 0.0000 0.0000 -0.0003 0.0000 -0.0002 -0.0000 -0.0008 -0.0001 83. O 6 (d4) 0.0000 -0.0000 -0.0007 0.0005 -0.0003 -0.0004 0.0002 -0.0001 84. O 6 (d1) 0.0001 0.0001 0.0006 0.0003 0.0002 -0.0002 -0.0001 0.0003 85. O 7 (S) 0.0084 -0.0091 0.0193 -0.0359 0.0136 0.0029 0.0097 0.0145 86. O 7 (S) -0.0119 0.0134 -0.0160 0.0750 -0.0309 -0.0061 0.0000 -0.0284 87. O 7 (S) -0.0085 -0.0246 -0.0344 0.0455 -0.0294 -0.0116 -0.0125 -0.0299 88. O 7 (px) 0.0681 -0.1505 -0.1194 -0.3089 0.1125 0.0014 -0.0303 -0.0395 89. O 7 (py) -0.0257 0.0555 0.0074 0.1293 -0.0076 -0.0540 -0.0212 0.0786 90. O 7 (pz) -0.0046 0.0135 -0.0201 0.0178 -0.0513 0.1330 -0.0355 -0.0025 91. O 7 (px) 0.0397 -0.0717 -0.0547 -0.1485 0.0677 0.0029 -0.0026 -0.0305 92. O 7 (py) -0.0141 0.0274 -0.0014 0.0919 -0.0199 -0.0380 -0.0107 0.0463 93. O 7 (pz) -0.0038 0.0104 -0.0114 0.0209 -0.0352 0.0736 -0.0210 -0.0008 94. O 7 (d5) 0.0034 -0.0048 -0.0023 -0.0056 0.0010 0.0025 -0.0007 -0.0013 95. O 7 (d2) 0.0011 -0.0023 -0.0028 -0.0040 0.0013 -0.0087 0.0002 0.0002 96. O 7 (d3) -0.0007 0.0009 -0.0012 0.0019 -0.0010 0.0044 -0.0013 0.0001 97. O 7 (d4) -0.0036 0.0052 0.0032 0.0018 -0.0063 0.0007 0.0015 -0.0014 98. O 7 (d1) 0.0045 -0.0079 -0.0069 -0.0129 -0.0035 0.0005 -0.0012 -0.0032 99. O 8 (S) 0.0139 -0.0151 0.0076 0.0344 0.0329 0.0145 0.0047 0.0107 100. O 8 (S) -0.0229 0.0253 -0.0023 -0.0671 -0.0685 -0.0295 -0.0370 -0.0439 101. O 8 (S) -0.0142 -0.0286 -0.0199 -0.0021 -0.0244 -0.0119 -0.0396 -0.0509 102. O 8 (px) -0.0768 0.1921 0.0148 -0.1334 -0.2379 -0.1210 0.0857 -0.0420 103. O 8 (py) -0.0590 0.1264 0.0825 -0.2396 -0.0659 -0.1565 -0.0495 0.1635 104. O 8 (pz) -0.0260 0.0552 0.0336 -0.1189 -0.1593 0.2771 -0.0139 -0.0118 105. O 8 (px) -0.0462 0.1063 0.0047 -0.0613 -0.1178 -0.0635 0.0549 -0.0264 106. O 8 (py) -0.0254 0.0492 0.0387 -0.1241 -0.0356 -0.0921 -0.0316 0.1001 107. O 8 (pz) -0.0113 0.0212 0.0146 -0.0635 -0.0943 0.1682 -0.0073 -0.0074 108. O 8 (d5) 0.0030 -0.0054 -0.0014 0.0048 0.0032 0.0108 -0.0010 -0.0024 109. O 8 (d2) -0.0027 0.0051 0.0018 -0.0059 -0.0096 0.0099 0.0003 -0.0013 110. O 8 (d3) -0.0022 0.0038 0.0024 -0.0083 -0.0045 0.0083 -0.0010 0.0010 111. O 8 (d4) -0.0011 0.0024 -0.0020 0.0063 -0.0112 -0.0003 0.0036 -0.0050 112. O 8 (d1) -0.0063 0.0121 0.0044 -0.0127 -0.0088 -0.0099 0.0008 0.0041 113. C 9 (S) -0.0027 0.0044 0.0156 -0.0042 0.0087 0.0028 -0.0057 0.0104 114. C 9 (S) 0.0045 -0.0103 -0.0252 0.0126 -0.0220 -0.0054 0.0046 -0.0181 115. C 9 (S) 0.0033 -0.0111 -0.0239 0.0275 -0.0249 -0.0102 -0.0061 -0.0104 116. C 9 (px) 0.0080 -0.0193 -0.0321 0.0054 -0.0265 -0.0167 0.0022 -0.0130 117. C 9 (py) -0.0089 0.0241 0.0678 -0.0114 0.0341 0.0158 0.0084 0.0305 118. C 9 (pz) -0.0012 0.0041 0.0218 0.0000 0.0096 -0.0128 0.0207 0.0141 119. C 9 (px) 0.0065 -0.0177 -0.0114 0.0128 -0.0121 -0.0002 -0.0064 -0.0002 120. C 9 (py) -0.0091 0.0199 0.0292 -0.0060 0.0152 0.0188 0.0129 0.0043 121. C 9 (pz) -0.0024 0.0033 0.0053 0.0102 0.0076 -0.0106 0.0129 0.0024 122. C 9 (d5) 0.0009 -0.0026 -0.0026 0.0017 -0.0057 -0.0001 -0.0004 -0.0014 123. C 9 (d2) 0.0014 -0.0030 -0.0030 0.0005 -0.0054 -0.0010 -0.0000 -0.0010 124. C 9 (d3) 0.0000 0.0009 0.0018 -0.0011 0.0024 -0.0007 -0.0002 0.0013 125. C 9 (d4) 0.0011 -0.0032 -0.0057 0.0017 -0.0063 -0.0026 0.0003 -0.0027 126. C 9 (d1) 0.0016 -0.0037 -0.0028 0.0015 -0.0076 -0.0019 -0.0001 -0.0009 127. H10 (S) 0.0046 -0.0120 -0.0312 0.0073 -0.0272 0.0066 -0.0150 -0.0194 128. H10 (S) 0.0045 -0.0127 -0.0132 0.0083 -0.0163 -0.0063 -0.0034 -0.0041 129. H10 (px) 0.0004 -0.0009 -0.0013 0.0002 -0.0018 -0.0010 0.0003 -0.0006 130. H10 (py) -0.0001 0.0007 0.0022 -0.0008 0.0015 0.0012 0.0003 0.0008 131. H10 (pz) 0.0004 -0.0007 -0.0016 0.0006 -0.0007 0.0002 -0.0005 -0.0011 132. H11 (S) 0.0027 -0.0065 -0.0210 0.0090 -0.0143 -0.0041 0.0025 -0.0115 133. H11 (S) 0.0040 -0.0124 -0.0041 0.0094 -0.0032 0.0115 -0.0049 0.0008 134. H11 (px) 0.0006 -0.0015 -0.0023 0.0012 -0.0017 0.0001 -0.0002 -0.0010 135. H11 (py) 0.0000 0.0006 0.0010 0.0001 0.0012 -0.0000 0.0009 -0.0001 136. H11 (pz) -0.0001 0.0007 0.0015 -0.0009 0.0005 -0.0005 0.0008 0.0008 137. H12 (S) -0.0097 0.0260 0.0615 -0.0093 0.0435 0.0116 0.0134 0.0258 138. H12 (S) -0.0060 0.0174 0.0385 -0.0130 0.0466 0.0089 -0.0007 0.0182 139. H12 (px) -0.0002 0.0003 0.0002 0.0003 0.0004 -0.0000 0.0000 -0.0001 140. H12 (py) 0.0000 -0.0000 -0.0011 -0.0004 0.0000 -0.0001 -0.0009 -0.0001 141. H12 (pz) -0.0001 0.0002 -0.0001 -0.0002 0.0002 -0.0004 0.0002 0.0002 142. C13 (S) 0.0020 -0.0048 -0.0051 -0.0091 0.0023 -0.0011 -0.0006 -0.0025 143. C13 (S) -0.0039 0.0107 0.0116 0.0208 -0.0070 0.0017 0.0023 0.0052 144. C13 (S) 0.0049 -0.0012 -0.0024 0.0410 -0.0061 0.0054 -0.0050 0.0024 145. C13 (px) 0.0089 -0.0285 -0.0330 -0.0457 0.0108 -0.0040 0.0023 -0.0067 146. C13 (py) -0.0005 0.0003 0.0053 0.0008 0.0007 0.0030 0.0044 0.0017 147. C13 (pz) -0.0014 0.0020 0.0115 0.0032 0.0016 -0.0004 0.0075 0.0052 148. C13 (px) 0.0030 -0.0088 -0.0124 -0.0242 -0.0011 -0.0042 0.0001 0.0004 149. C13 (py) 0.0037 -0.0034 0.0014 0.0028 0.0041 0.0027 -0.0025 0.0019 150. C13 (pz) 0.0038 -0.0048 -0.0006 0.0055 0.0034 0.0011 0.0000 0.0020 151. C13 (d5) 0.0000 -0.0001 -0.0007 0.0006 -0.0003 -0.0006 0.0001 -0.0001 152. C13 (d2) -0.0000 -0.0001 0.0003 -0.0009 0.0004 0.0007 -0.0001 0.0003 153. C13 (d3) 0.0002 -0.0007 -0.0003 -0.0011 0.0003 -0.0004 0.0006 -0.0006 154. C13 (d4) 0.0000 0.0000 -0.0012 -0.0002 -0.0007 -0.0004 -0.0002 -0.0002 155. C13 (d1) 0.0003 -0.0009 -0.0014 -0.0013 0.0003 -0.0004 0.0005 0.0001 156. H14 (S) 0.0002 0.0009 -0.0077 0.0069 -0.0040 -0.0024 -0.0042 -0.0024 157. H14 (S) 0.0022 -0.0036 -0.0059 -0.0019 0.0058 -0.0041 -0.0023 -0.0031 158. H14 (px) -0.0001 -0.0005 -0.0007 -0.0010 0.0001 0.0004 0.0000 -0.0001 159. H14 (py) -0.0003 0.0002 0.0002 -0.0000 -0.0001 -0.0000 0.0002 0.0001 160. H14 (pz) -0.0002 0.0004 0.0002 0.0007 0.0000 0.0001 -0.0001 0.0000 161. H15 (S) 0.0036 -0.0142 -0.0121 -0.0255 0.0065 -0.0004 0.0070 -0.0004 162. H15 (S) 0.0019 -0.0093 -0.0082 -0.0200 0.0054 -0.0008 0.0054 -0.0024 163. H15 (px) -0.0000 -0.0000 -0.0005 -0.0008 0.0001 -0.0002 -0.0003 -0.0005 164. H15 (py) 0.0000 0.0004 0.0004 0.0012 -0.0003 0.0000 -0.0002 0.0002 165. H15 (pz) -0.0001 0.0005 0.0007 0.0007 -0.0002 -0.0000 0.0000 0.0002 166. H16 (S) -0.0014 0.0038 0.0045 0.0075 -0.0026 0.0007 -0.0006 0.0021 167. H16 (S) 0.0006 -0.0007 0.0035 -0.0040 0.0068 0.0058 -0.0018 -0.0022 168. H16 (px) -0.0002 -0.0004 -0.0007 -0.0007 -0.0000 -0.0005 0.0001 0.0002 169. H16 (py) -0.0003 0.0005 0.0005 0.0007 -0.0003 0.0001 0.0004 0.0001 170. H16 (pz) -0.0003 0.0002 0.0005 -0.0002 -0.0001 -0.0001 0.0003 0.0002 171. H17 (S) 0.0126 -0.0409 -0.0328 0.0036 -0.0577 -0.0046 0.0089 -0.0063 172. H17 (S) 0.0111 -0.0263 -0.0196 -0.0001 -0.0429 -0.0224 0.0085 -0.0034 173. H17 (px) 0.0000 0.0009 0.0011 -0.0013 0.0010 -0.0001 0.0002 0.0005 174. H17 (py) 0.0009 -0.0033 -0.0035 0.0006 -0.0072 -0.0026 -0.0002 -0.0008 175. H17 (pz) 0.0004 -0.0004 0.0004 0.0002 -0.0016 -0.0028 -0.0004 0.0003 176. H18 (S) 0.0014 -0.0062 -0.0263 -0.0043 0.0018 -0.0321 0.0066 -0.0123 177. H18 (S) 0.0018 -0.0064 -0.0075 -0.0079 0.0016 -0.0145 0.0039 -0.0036 178. H18 (px) 0.0007 -0.0001 0.0009 0.0024 0.0013 0.0010 -0.0000 -0.0001 179. H18 (py) -0.0004 0.0003 0.0004 -0.0001 0.0002 0.0001 -0.0001 -0.0004 180. H18 (pz) -0.0005 0.0008 0.0028 0.0008 -0.0002 0.0013 0.0005 0.0010 AO 9 10 11 12 13 14 15 16 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0193 0.0025 -0.0009 -0.0014 -0.0009 -0.0013 -0.0028 0.0026 2. C 1 (S) 0.0349 -0.0100 0.0041 0.0065 0.0023 0.0055 0.0033 -0.0064 3. C 1 (S) 0.0322 -0.0055 -0.0008 0.0016 0.0066 -0.0020 0.0206 -0.0345 4. C 1 (px) -0.0167 -0.0055 -0.0047 -0.0027 0.0147 -0.0228 0.0096 -0.0251 5. C 1 (py) -0.0291 0.0076 -0.0014 0.0057 -0.0089 -0.0116 -0.0000 -0.0092 6. C 1 (pz) 0.1476 -0.0104 -0.0118 -0.0144 -0.0074 -0.0005 0.0006 -0.0066 7. C 1 (px) -0.0081 0.0008 -0.0035 0.0032 -0.0085 -0.0030 0.0131 -0.0148 8. C 1 (py) -0.0027 -0.0003 0.0035 -0.0010 0.0163 0.0002 0.0081 -0.0119 9. C 1 (pz) 0.0818 -0.0068 -0.0045 -0.0086 0.0010 0.0023 0.0038 -0.0058 10. C 1 (d5) -0.0068 0.0022 0.0014 0.0016 -0.0022 -0.0003 -0.0018 0.0026 11. C 1 (d2) -0.0045 0.0014 0.0064 0.0012 0.0006 -0.0002 -0.0009 0.0031 12. C 1 (d3) -0.0086 0.0016 0.0012 0.0029 -0.0031 0.0007 -0.0000 0.0003 13. C 1 (d4) 0.0010 -0.0022 0.0006 -0.0031 0.0125 -0.0016 0.0013 -0.0022 14. C 1 (d1) 0.0023 -0.0003 -0.0002 0.0007 -0.0016 0.0073 -0.0030 0.0070 15. C 2 (S) 0.0038 -0.0018 -0.0009 -0.0000 0.0013 -0.0030 2.0581 -0.0885 16. C 2 (S) -0.0058 0.0026 0.0031 0.0003 -0.0022 0.0070 -0.0885 0.3201 17. C 2 (S) 0.0099 0.0031 0.0048 0.0005 -0.0042 0.0064 -0.1785 0.2520 18. C 2 (px) 0.0062 -0.0011 -0.0079 -0.0009 -0.0014 -0.0172 -0.0134 0.0294 19. C 2 (py) 0.0103 -0.0019 -0.0042 -0.0005 0.0017 -0.0127 -0.0070 0.0063 20. C 2 (pz) -0.0273 -0.0006 -0.0059 -0.0005 0.0018 -0.0083 -0.0017 0.0049 21. C 2 (px) 0.0049 -0.0027 -0.0078 -0.0015 0.0013 -0.0051 -0.0054 0.0142 22. C 2 (py) 0.0075 -0.0009 -0.0045 0.0004 0.0006 -0.0012 -0.0206 0.0209 23. C 2 (pz) -0.0165 0.0005 0.0005 0.0005 0.0014 -0.0051 0.0173 -0.0176 24. C 2 (d5) -0.0034 -0.0001 -0.0025 0.0002 -0.0004 0.0001 0.0047 -0.0055 25. C 2 (d2) -0.0016 -0.0003 -0.0011 -0.0000 0.0007 0.0019 -0.0010 0.0016 26. C 2 (d3) -0.0021 0.0001 -0.0009 0.0002 -0.0005 0.0011 -0.0006 0.0015 27. C 2 (d4) 0.0005 -0.0007 0.0001 -0.0005 0.0024 0.0011 -0.0004 0.0012 28. C 2 (d1) 0.0007 0.0003 0.0017 -0.0001 0.0003 0.0010 -0.0002 0.0008 29. C 3 (S) -0.0043 -0.0005 -0.0008 -0.0000 0.0003 0.0011 0.0128 -0.0259 30. C 3 (S) 0.0079 0.0007 0.0031 -0.0003 -0.0009 -0.0039 -0.0287 0.0543 31. C 3 (S) 0.0002 0.0001 0.0001 -0.0012 0.0011 -0.0086 0.0159 0.0136 32. C 3 (px) 0.0109 0.0004 0.0018 0.0010 -0.0017 0.0026 -0.0069 0.0121 33. C 3 (py) -0.0106 -0.0005 -0.0030 0.0001 0.0020 0.0047 0.0542 -0.1127 34. C 3 (pz) 0.0002 -0.0003 0.0002 -0.0001 -0.0019 -0.0028 -0.0179 0.0355 35. C 3 (px) -0.0015 0.0011 0.0069 0.0009 -0.0017 -0.0021 0.0086 -0.0081 36. C 3 (py) 0.0033 0.0006 -0.0000 0.0010 -0.0010 0.0020 -0.0127 0.0003 37. C 3 (pz) -0.0002 -0.0003 0.0003 -0.0004 -0.0017 -0.0011 0.0006 0.0037 38. C 3 (d5) -0.0003 0.0000 -0.0001 0.0001 -0.0002 -0.0004 -0.0002 -0.0001 39. C 3 (d2) -0.0003 0.0001 -0.0006 0.0000 0.0006 -0.0005 -0.0013 0.0020 40. C 3 (d3) 0.0004 -0.0001 0.0000 0.0000 0.0000 0.0003 0.0052 -0.0088 41. C 3 (d4) -0.0017 -0.0002 -0.0006 -0.0000 0.0002 -0.0003 0.0106 -0.0167 42. C 3 (d1) -0.0011 -0.0004 0.0005 -0.0003 -0.0003 0.0015 0.0029 -0.0054 43. C 4 (S) 0.0006 -0.0002 0.0013 -0.0052 0.0106 0.0029 -0.0016 0.0040 44. C 4 (S) 0.0037 -0.0001 -0.0019 0.0088 -0.0167 -0.0054 0.0040 -0.0134 45. C 4 (S) -0.0147 0.0046 -0.0050 0.0137 -0.0457 -0.0038 -0.0031 0.0040 46. C 4 (px) 0.0030 0.0033 0.0043 0.0061 -0.0080 0.0140 0.0042 -0.0154 47. C 4 (py) -0.0240 -0.0055 0.0029 -0.0113 0.0223 0.0016 -0.0026 0.0097 48. C 4 (pz) 0.0031 0.0099 0.0015 0.0111 0.0132 0.0036 0.0010 -0.0039 49. C 4 (px) -0.0064 0.0029 0.0071 0.0044 -0.0025 0.0047 -0.0013 0.0077 50. C 4 (py) 0.0008 -0.0034 0.0035 -0.0070 0.0195 -0.0001 0.0037 -0.0063 51. C 4 (pz) 0.0030 0.0023 0.0010 0.0016 0.0154 0.0014 0.0025 -0.0032 52. C 4 (d5) -0.0045 0.0010 0.0002 0.0009 0.0005 -0.0002 -0.0002 0.0002 53. C 4 (d2) 0.0010 0.0004 0.0000 0.0003 0.0001 -0.0002 -0.0006 0.0013 54. C 4 (d3) -0.0038 0.0004 0.0003 0.0007 0.0003 -0.0002 0.0001 -0.0003 55. C 4 (d4) -0.0048 -0.0000 -0.0001 -0.0002 -0.0001 -0.0002 0.0012 -0.0017 56. C 4 (d1) -0.0007 -0.0000 0.0005 -0.0000 -0.0006 0.0014 0.0004 -0.0001 57. O 5 (S) -0.0027 0.0010 -0.0005 0.0001 0.0006 -0.0007 -0.0023 0.0058 58. O 5 (S) 0.0070 -0.0014 0.0003 -0.0003 -0.0007 0.0013 0.0052 -0.0107 59. O 5 (S) 0.0152 -0.0015 0.0014 -0.0012 0.0034 0.0013 0.0085 -0.0210 60. O 5 (px) -0.0102 0.0033 -0.0031 0.0023 0.0030 -0.0059 0.0160 -0.0284 61. O 5 (py) 0.0208 0.0066 0.0006 0.0060 0.0024 -0.0054 -0.0164 0.0340 62. O 5 (pz) 0.0011 -0.0025 0.0032 -0.0013 -0.0033 0.0045 0.0054 -0.0111 63. O 5 (px) -0.0088 0.0018 0.0005 0.0016 -0.0006 -0.0028 0.0127 -0.0212 64. O 5 (py) 0.0119 0.0050 0.0011 0.0053 -0.0021 -0.0035 -0.0099 0.0260 65. O 5 (pz) 0.0014 -0.0019 0.0014 -0.0011 -0.0026 0.0025 0.0040 -0.0096 66. O 5 (d5) 0.0002 0.0002 0.0001 0.0002 0.0002 0.0001 -0.0000 0.0001 67. O 5 (d2) 0.0001 -0.0000 -0.0000 -0.0001 -0.0002 -0.0001 -0.0001 0.0002 68. O 5 (d3) 0.0000 0.0000 -0.0001 -0.0001 0.0002 -0.0002 -0.0002 0.0006 69. O 5 (d4) 0.0002 0.0000 0.0001 -0.0001 0.0004 -0.0004 0.0001 0.0000 70. O 5 (d1) 0.0002 -0.0001 -0.0000 0.0001 -0.0004 0.0002 0.0007 -0.0011 71. O 6 (S) 0.0003 0.0002 -0.0000 -0.0001 -0.0000 -0.0008 -0.0022 0.0050 72. O 6 (S) -0.0024 -0.0005 -0.0001 -0.0001 0.0000 0.0013 0.0050 -0.0107 73. O 6 (S) -0.0046 -0.0013 -0.0031 -0.0007 0.0007 0.0027 0.0016 -0.0073 74. O 6 (px) -0.0067 0.0005 -0.0023 0.0010 0.0014 -0.0032 0.0077 -0.0051 75. O 6 (py) 0.0010 -0.0007 0.0009 -0.0012 -0.0005 -0.0024 -0.0270 0.0491 76. O 6 (pz) -0.0006 -0.0003 -0.0002 0.0001 0.0027 0.0034 0.0107 -0.0223 77. O 6 (px) -0.0042 0.0005 -0.0020 0.0008 0.0013 -0.0016 0.0073 -0.0100 78. O 6 (py) 0.0010 -0.0005 0.0012 -0.0009 -0.0004 -0.0020 -0.0166 0.0344 79. O 6 (pz) -0.0007 -0.0002 -0.0006 0.0000 0.0026 0.0027 0.0077 -0.0163 80. O 6 (d5) -0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0004 0.0006 81. O 6 (d2) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0002 0.0007 82. O 6 (d3) -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0002 83. O 6 (d4) -0.0002 -0.0001 -0.0000 -0.0001 -0.0000 0.0001 0.0008 -0.0011 84. O 6 (d1) 0.0003 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 -0.0010 85. O 7 (S) 0.0066 0.0040 0.0026 0.0025 -0.0108 0.0097 0.0039 -0.0065 86. O 7 (S) -0.0115 -0.0092 -0.0049 -0.0042 0.0217 -0.0195 -0.0045 0.0024 87. O 7 (S) -0.0161 -0.0109 -0.0086 -0.0077 0.0300 -0.0231 0.0068 -0.0212 88. O 7 (px) -0.0232 0.0146 -0.0009 0.0082 -0.0374 0.0263 -0.0360 0.0760 89. O 7 (py) -0.0085 -0.0080 -0.0058 -0.0040 0.0311 0.0388 -0.0400 0.0884 90. O 7 (pz) 0.0751 0.0044 0.0556 -0.0051 0.0035 -0.0078 -0.0220 0.0522 91. O 7 (px) -0.0157 0.0075 -0.0046 0.0060 -0.0245 0.0110 -0.0071 0.0191 92. O 7 (py) -0.0068 -0.0060 -0.0062 -0.0033 0.0202 0.0261 -0.0234 0.0523 93. O 7 (pz) 0.0432 0.0036 0.0390 -0.0026 0.0024 -0.0072 -0.0160 0.0341 94. O 7 (d5) 0.0006 0.0004 0.0007 -0.0001 -0.0006 -0.0006 0.0016 -0.0021 95. O 7 (d2) -0.0047 0.0004 -0.0003 0.0005 -0.0002 0.0005 -0.0022 0.0034 96. O 7 (d3) 0.0022 0.0000 0.0013 -0.0002 0.0003 0.0003 -0.0030 0.0049 97. O 7 (d4) 0.0010 -0.0002 0.0002 0.0001 -0.0002 -0.0011 0.0007 -0.0016 98. O 7 (d1) 0.0001 0.0005 0.0001 0.0001 -0.0011 0.0008 -0.0035 0.0058 99. O 8 (S) 0.0048 0.0042 -0.0059 -0.0035 -0.0022 -0.0148 0.0007 -0.0030 100. O 8 (S) -0.0195 -0.0081 0.0109 0.0068 0.0035 0.0270 -0.0028 0.0043 101. O 8 (S) -0.0244 -0.0084 0.0098 0.0051 0.0072 0.0242 0.0039 -0.0038 102. O 8 (px) -0.0188 0.0086 0.0063 0.0215 -0.0544 0.0218 -0.0101 0.0356 103. O 8 (py) -0.0133 -0.0013 0.0190 -0.0089 0.0593 -0.0030 0.0017 -0.0007 104. O 8 (pz) 0.1689 -0.0236 -0.0372 -0.0260 0.0102 0.0192 0.0013 -0.0035 105. O 8 (px) -0.0112 0.0067 0.0033 0.0134 -0.0365 0.0115 -0.0081 0.0250 106. O 8 (py) -0.0087 -0.0004 0.0115 -0.0074 0.0400 -0.0062 0.0021 -0.0025 107. O 8 (pz) 0.1012 -0.0152 -0.0264 -0.0172 0.0077 0.0115 0.0013 -0.0034 108. O 8 (d5) 0.0039 -0.0004 -0.0009 -0.0007 0.0000 -0.0001 0.0002 -0.0007 109. O 8 (d2) 0.0066 -0.0007 -0.0008 -0.0006 -0.0003 0.0009 -0.0002 0.0004 110. O 8 (d3) 0.0056 -0.0006 -0.0007 -0.0007 0.0004 0.0006 -0.0000 0.0000 111. O 8 (d4) 0.0003 -0.0001 -0.0002 0.0005 -0.0018 0.0005 -0.0002 0.0009 112. O 8 (d1) -0.0016 0.0001 0.0008 0.0005 0.0003 0.0009 -0.0003 0.0011 113. C 9 (S) 0.0004 0.0004 0.0008 0.0010 0.0004 0.0017 0.0001 -0.0011 114. C 9 (S) -0.0004 -0.0019 -0.0015 -0.0020 -0.0015 -0.0027 -0.0006 0.0008 115. C 9 (S) -0.0046 -0.0010 0.0028 -0.0015 0.0027 -0.0014 -0.0005 0.0092 116. C 9 (px) -0.0010 -0.0054 -0.0030 -0.0065 0.0030 -0.0108 -0.0004 0.0054 117. C 9 (py) 0.0151 0.0029 0.0011 0.0002 0.0022 0.0053 0.0022 -0.0061 118. C 9 (pz) -0.0053 -0.0020 -0.0017 -0.0010 0.0013 -0.0029 -0.0008 0.0028 119. C 9 (px) 0.0021 -0.0027 -0.0003 -0.0039 0.0075 -0.0050 -0.0010 0.0063 120. C 9 (py) 0.0106 0.0011 -0.0024 0.0013 -0.0054 0.0042 -0.0022 0.0005 121. C 9 (pz) -0.0072 -0.0002 0.0004 0.0010 -0.0019 -0.0007 -0.0011 0.0038 122. C 9 (d5) 0.0001 0.0003 0.0001 0.0003 0.0001 0.0004 -0.0001 -0.0001 123. C 9 (d2) -0.0002 0.0002 -0.0000 0.0003 0.0004 -0.0001 -0.0001 0.0003 124. C 9 (d3) -0.0001 -0.0000 0.0001 -0.0002 0.0001 0.0001 0.0002 -0.0004 125. C 9 (d4) -0.0011 -0.0002 -0.0000 -0.0000 -0.0003 -0.0000 -0.0002 0.0007 126. C 9 (d1) -0.0005 0.0001 0.0001 -0.0000 0.0004 0.0007 -0.0003 0.0004 127. H10 (S) 0.0035 0.0020 0.0012 0.0012 -0.0007 0.0024 0.0008 -0.0028 128. H10 (S) -0.0037 0.0024 0.0028 0.0022 0.0021 0.0005 0.0001 -0.0004 129. H10 (px) -0.0002 -0.0001 -0.0000 -0.0001 0.0001 -0.0003 -0.0000 0.0002 130. H10 (py) 0.0008 0.0001 -0.0001 -0.0000 -0.0000 0.0002 0.0002 -0.0003 131. H10 (pz) 0.0001 0.0000 0.0001 -0.0001 -0.0000 -0.0001 0.0001 -0.0002 132. H11 (S) -0.0076 -0.0002 0.0001 0.0018 -0.0024 0.0023 -0.0023 0.0025 133. H11 (S) 0.0033 -0.0018 -0.0016 -0.0017 0.0050 0.0012 -0.0004 -0.0004 134. H11 (px) -0.0001 -0.0003 -0.0002 -0.0002 0.0003 -0.0002 0.0001 -0.0001 135. H11 (py) -0.0002 0.0002 0.0001 0.0003 -0.0005 0.0002 -0.0001 0.0000 136. H11 (pz) 0.0000 -0.0000 -0.0000 -0.0001 -0.0001 -0.0001 0.0001 0.0000 137. H12 (S) 0.0108 0.0014 0.0001 -0.0005 0.0007 0.0023 0.0021 -0.0056 138. H12 (S) 0.0043 0.0011 0.0009 0.0001 0.0008 -0.0004 0.0013 -0.0027 139. H12 (px) 0.0002 -0.0001 -0.0001 -0.0002 0.0000 -0.0003 -0.0002 0.0004 140. H12 (py) -0.0003 -0.0000 0.0001 0.0000 0.0001 -0.0001 0.0001 -0.0001 141. H12 (pz) -0.0003 -0.0001 -0.0001 -0.0001 0.0001 -0.0002 -0.0001 0.0002 142. C13 (S) -0.0016 0.0001 -0.0003 0.0003 -0.0006 0.0003 0.0124 -0.0187 143. C13 (S) 0.0043 -0.0006 0.0009 -0.0009 0.0019 -0.0011 -0.0245 0.0356 144. C13 (S) 0.0021 0.0003 0.0048 -0.0001 0.0034 -0.0011 0.0034 0.0092 145. C13 (px) -0.0053 -0.0006 0.0007 0.0010 0.0002 0.0042 0.0615 -0.1422 146. C13 (py) 0.0038 0.0002 0.0010 -0.0000 -0.0005 -0.0006 -0.0235 0.0509 147. C13 (pz) 0.0017 -0.0006 -0.0012 0.0001 0.0001 0.0008 -0.0145 0.0357 148. C13 (px) 0.0001 -0.0004 0.0013 -0.0003 0.0005 0.0032 0.0107 -0.0387 149. C13 (py) 0.0011 0.0008 0.0028 0.0002 0.0002 -0.0010 -0.0028 0.0125 150. C13 (pz) 0.0005 -0.0006 -0.0016 -0.0003 0.0007 0.0020 -0.0100 0.0219 151. C13 (d5) -0.0007 -0.0001 -0.0001 -0.0001 0.0002 -0.0001 0.0024 -0.0040 152. C13 (d2) 0.0009 -0.0001 0.0002 0.0001 0.0000 0.0003 0.0043 -0.0077 153. C13 (d3) -0.0005 0.0000 -0.0002 0.0000 -0.0002 -0.0002 -0.0013 0.0023 154. C13 (d4) -0.0003 0.0001 0.0001 0.0000 -0.0002 0.0005 -0.0048 0.0082 155. C13 (d1) -0.0004 -0.0001 0.0000 0.0000 -0.0000 0.0005 0.0053 -0.0094 156. H14 (S) -0.0025 -0.0001 0.0005 -0.0006 0.0015 -0.0012 0.0048 -0.0247 157. H14 (S) -0.0057 -0.0004 -0.0037 -0.0002 0.0000 0.0000 0.0042 -0.0116 158. H14 (px) 0.0002 -0.0000 0.0002 0.0000 0.0001 0.0001 0.0009 -0.0031 159. H14 (py) 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0003 0.0008 160. H14 (pz) 0.0001 -0.0000 -0.0000 -0.0000 0.0001 -0.0001 0.0001 -0.0013 161. H15 (S) 0.0006 -0.0004 0.0011 0.0006 -0.0004 0.0033 0.0110 -0.0377 162. H15 (S) -0.0021 0.0001 -0.0011 0.0009 -0.0016 0.0022 0.0122 -0.0267 163. H15 (px) -0.0003 0.0001 -0.0001 0.0001 -0.0002 0.0000 0.0011 -0.0019 164. H15 (py) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0005 0.0020 165. H15 (pz) 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0011 166. H16 (S) 0.0012 -0.0007 -0.0002 -0.0003 0.0016 -0.0003 0.0084 -0.0276 167. H16 (S) 0.0018 0.0005 0.0013 0.0005 -0.0009 -0.0023 0.0071 -0.0170 168. H16 (px) -0.0002 -0.0001 -0.0001 -0.0000 0.0002 0.0003 0.0019 -0.0038 169. H16 (py) 0.0001 -0.0001 -0.0000 -0.0000 0.0001 -0.0001 -0.0005 -0.0001 170. H16 (pz) 0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0008 171. H17 (S) -0.0067 0.0098 0.0014 0.0152 0.0028 0.0012 0.0024 -0.0097 172. H17 (S) -0.0106 0.0046 0.0013 0.0054 0.0029 0.0008 -0.0021 0.0005 173. H17 (px) 0.0000 0.0000 -0.0000 0.0000 -0.0002 0.0003 -0.0002 -0.0004 174. H17 (py) -0.0004 -0.0003 -0.0001 -0.0004 0.0007 0.0000 0.0003 0.0000 175. H17 (pz) -0.0007 -0.0004 0.0000 -0.0009 0.0006 0.0000 -0.0002 0.0010 176. H18 (S) -0.0316 0.0003 -0.0092 0.0001 0.0003 -0.0002 -0.0713 0.1467 177. H18 (S) -0.0129 -0.0008 -0.0084 -0.0002 0.0007 0.0006 -0.0027 0.0117 178. H18 (px) 0.0001 -0.0000 -0.0001 -0.0001 0.0000 -0.0005 -0.0016 0.0026 179. H18 (py) 0.0001 -0.0000 -0.0001 -0.0000 0.0000 -0.0004 0.0003 0.0000 180. H18 (pz) 0.0015 -0.0001 0.0000 0.0000 -0.0001 -0.0001 0.0118 -0.0175 AO 17 18 19 20 21 22 23 24 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0058 -0.0134 -0.0054 -0.0019 -0.0245 0.0034 0.0021 -0.0002 2. C 1 (S) -0.0026 0.0372 0.0103 0.0024 0.0397 -0.0021 -0.0035 -0.0003 3. C 1 (S) -0.0101 0.0727 0.0210 -0.0060 0.0470 0.0048 -0.0074 0.0009 4. C 1 (px) -0.0226 0.0642 0.0231 0.0187 0.0177 0.0181 0.0147 -0.0015 5. C 1 (py) 0.0042 -0.0028 -0.0022 0.0013 -0.0152 0.0034 -0.0030 -0.0010 6. C 1 (pz) 0.0139 0.0047 0.0119 -0.0238 -0.0065 0.0157 -0.0185 -0.0060 7. C 1 (px) -0.0157 0.0213 0.0058 0.0161 0.0198 0.0022 0.0085 0.0022 8. C 1 (py) -0.0017 0.0061 -0.0112 -0.0078 0.0101 -0.0053 -0.0043 -0.0003 9. C 1 (pz) 0.0099 0.0062 0.0103 -0.0273 0.0049 0.0075 -0.0165 -0.0034 10. C 1 (d5) 0.0031 -0.0011 -0.0019 -0.0006 -0.0027 -0.0009 0.0005 -0.0001 11. C 1 (d2) 0.0048 -0.0079 -0.0042 -0.0059 -0.0078 -0.0045 0.0005 -0.0025 12. C 1 (d3) 0.0005 -0.0009 -0.0005 -0.0005 -0.0015 0.0004 0.0005 0.0002 13. C 1 (d4) -0.0042 -0.0014 0.0017 0.0018 0.0013 0.0006 0.0014 -0.0004 14. C 1 (d1) 0.0064 -0.0172 -0.0127 -0.0083 -0.0051 -0.0012 -0.0051 0.0001 15. C 2 (S) -0.1785 -0.0134 -0.0070 -0.0017 -0.0054 -0.0206 0.0173 0.0047 16. C 2 (S) 0.2520 0.0294 0.0063 0.0049 0.0142 0.0209 -0.0176 -0.0055 17. C 2 (S) 0.3419 0.0498 0.0822 -0.0720 0.0181 0.0834 -0.0797 -0.0061 18. C 2 (px) 0.0498 0.3809 -0.0556 -0.0384 0.1796 -0.0408 -0.0237 0.0022 19. C 2 (py) 0.0822 -0.0556 0.3783 -0.0280 -0.0395 0.1540 -0.0332 0.0012 20. C 2 (pz) -0.0720 -0.0384 -0.0280 0.4109 -0.0268 -0.0191 0.1705 0.0189 21. C 2 (px) 0.0181 0.1796 -0.0395 -0.0268 0.1082 -0.0248 -0.0162 0.0010 22. C 2 (py) 0.0834 -0.0408 0.1540 -0.0191 -0.0248 0.0868 -0.0283 0.0016 23. C 2 (pz) -0.0797 -0.0237 -0.0332 0.1705 -0.0162 -0.0283 0.0846 0.0061 24. C 2 (d5) -0.0061 0.0022 0.0012 0.0189 0.0010 0.0016 0.0061 0.0030 25. C 2 (d2) -0.0016 -0.0157 -0.0023 -0.0109 -0.0045 0.0014 -0.0037 -0.0005 26. C 2 (d3) -0.0006 -0.0039 -0.0147 0.0010 0.0001 -0.0038 -0.0004 0.0004 27. C 2 (d4) 0.0031 0.0022 -0.0165 0.0001 0.0024 -0.0031 -0.0004 -0.0002 28. C 2 (d1) -0.0039 -0.0203 -0.0144 -0.0022 -0.0086 -0.0038 0.0011 -0.0009 29. C 3 (S) 0.0039 0.0127 -0.0680 0.0280 0.0075 -0.0107 0.0066 0.0039 30. C 3 (S) 0.0081 -0.0303 0.1545 -0.0708 -0.0087 0.0276 -0.0230 -0.0071 31. C 3 (S) -0.0342 -0.0330 0.1377 -0.0384 -0.0114 0.0210 -0.0032 -0.0045 32. C 3 (px) 0.0134 0.0089 0.0386 -0.0131 0.0338 0.0114 -0.0075 -0.0006 33. C 3 (py) -0.1323 0.0531 -0.2665 0.1292 0.0508 -0.1081 0.0583 0.0065 34. C 3 (pz) 0.0410 -0.0209 0.1069 -0.0010 -0.0097 0.0457 -0.0087 -0.0085 35. C 3 (px) -0.0270 -0.0058 -0.0078 0.0025 -0.0147 -0.0126 0.0122 -0.0028 36. C 3 (py) 0.0674 0.0146 -0.0384 0.0073 0.0039 0.0164 -0.0163 0.0009 37. C 3 (pz) -0.0147 -0.0030 0.0240 0.0031 0.0064 -0.0008 0.0030 -0.0045 38. C 3 (d5) 0.0046 -0.0033 0.0055 0.0099 -0.0029 0.0034 0.0023 0.0010 39. C 3 (d2) 0.0050 0.0043 0.0029 -0.0015 0.0071 0.0035 -0.0010 -0.0002 40. C 3 (d3) -0.0137 0.0061 -0.0113 -0.0111 0.0044 -0.0070 -0.0016 -0.0009 41. C 3 (d4) -0.0457 0.0080 -0.0224 0.0132 0.0025 -0.0195 0.0154 0.0005 42. C 3 (d1) -0.0038 -0.0140 -0.0015 0.0036 -0.0047 0.0001 0.0014 -0.0002 43. C 4 (S) -0.0031 -0.0042 0.0026 0.0010 0.0013 -0.0037 0.0026 -0.0002 44. C 4 (S) 0.0041 0.0154 -0.0097 -0.0039 -0.0077 0.0063 -0.0032 0.0002 45. C 4 (S) -0.0049 -0.0128 -0.0115 -0.0016 -0.0211 0.0001 0.0014 0.0006 46. C 4 (px) 0.0128 0.0128 -0.0105 -0.0023 -0.0015 0.0052 -0.0089 -0.0006 47. C 4 (py) 0.0115 -0.0105 -0.0128 0.0017 -0.0073 -0.0043 0.0023 0.0001 48. C 4 (pz) -0.0016 0.0023 -0.0017 -0.0206 -0.0160 0.0213 -0.0024 0.0013 49. C 4 (px) 0.0211 -0.0015 -0.0073 0.0160 -0.0165 0.0025 0.0031 -0.0018 50. C 4 (py) -0.0001 0.0052 -0.0043 -0.0213 0.0025 -0.0047 -0.0071 -0.0011 51. C 4 (pz) 0.0014 0.0089 -0.0023 -0.0024 -0.0031 0.0071 -0.0002 0.0009 52. C 4 (d5) 0.0006 0.0006 -0.0001 0.0013 0.0018 0.0011 0.0009 0.0005 53. C 4 (d2) 0.0003 -0.0020 0.0009 -0.0010 -0.0026 0.0004 -0.0005 -0.0000 54. C 4 (d3) -0.0037 0.0004 -0.0020 0.0007 -0.0001 -0.0024 0.0010 0.0000 55. C 4 (d4) -0.0080 0.0001 -0.0048 0.0021 -0.0019 -0.0041 0.0029 0.0000 56. C 4 (d1) 0.0027 -0.0011 -0.0017 -0.0004 -0.0009 -0.0005 -0.0012 0.0000 57. O 5 (S) -0.0077 -0.0058 0.0097 -0.0030 0.0036 -0.0048 0.0001 0.0001 58. O 5 (S) 0.0066 0.0130 -0.0236 0.0097 0.0076 0.0019 0.0029 0.0002 59. O 5 (S) -0.0112 0.0238 -0.0461 0.0115 0.0160 -0.0069 0.0096 0.0001 60. O 5 (px) -0.1418 0.0246 -0.0818 0.0255 -0.0043 -0.0721 0.0414 -0.0003 61. O 5 (py) 0.1124 -0.0241 0.0747 -0.0305 -0.0058 0.0668 -0.0368 0.0005 62. O 5 (pz) -0.0326 0.0126 -0.0240 -0.0138 -0.0392 -0.0314 -0.0084 -0.0049 63. O 5 (px) -0.0981 0.0157 -0.0659 0.0170 -0.0048 -0.0546 0.0294 -0.0009 64. O 5 (py) 0.0748 -0.0253 0.0629 -0.0191 -0.0103 0.0475 -0.0236 0.0001 65. O 5 (pz) -0.0238 0.0117 -0.0196 -0.0127 -0.0253 -0.0232 -0.0072 -0.0027 66. O 5 (d5) 0.0011 0.0004 0.0006 -0.0003 -0.0003 0.0008 -0.0004 0.0000 67. O 5 (d2) -0.0014 -0.0004 0.0013 0.0003 -0.0004 -0.0004 0.0003 -0.0003 68. O 5 (d3) 0.0010 -0.0005 0.0005 0.0002 0.0014 0.0006 0.0001 0.0002 69. O 5 (d4) 0.0001 -0.0004 -0.0004 0.0008 -0.0001 -0.0002 0.0002 -0.0000 70. O 5 (d1) 0.0026 0.0011 -0.0022 0.0016 0.0014 0.0006 -0.0004 0.0002 71. O 6 (S) 0.0005 0.0025 0.0092 -0.0047 0.0075 -0.0032 -0.0023 -0.0003 72. O 6 (S) 0.0036 -0.0049 -0.0230 0.0121 -0.0265 0.0074 0.0058 0.0005 73. O 6 (S) 0.0068 -0.0057 -0.0275 0.0127 -0.0341 0.0110 0.0060 0.0012 74. O 6 (px) -0.1191 -0.0014 -0.0122 0.0063 -0.0325 -0.0265 0.0460 -0.0021 75. O 6 (py) 0.2600 -0.0008 0.0949 -0.0616 -0.0229 0.1173 -0.0859 -0.0037 76. O 6 (pz) -0.0711 0.0150 -0.0366 -0.0120 0.0571 -0.0270 0.0097 -0.0100 77. O 6 (px) -0.0894 -0.0016 -0.0227 0.0111 -0.0181 -0.0240 0.0342 -0.0008 78. O 6 (py) 0.1710 -0.0000 0.0743 -0.0458 -0.0129 0.0791 -0.0582 -0.0028 79. O 6 (pz) -0.0471 0.0106 -0.0310 -0.0126 0.0382 -0.0184 0.0051 -0.0061 80. O 6 (d5) 0.0013 -0.0004 0.0013 -0.0003 -0.0005 0.0013 -0.0003 -0.0002 81. O 6 (d2) 0.0012 -0.0005 0.0007 -0.0006 -0.0019 0.0005 -0.0001 0.0003 82. O 6 (d3) 0.0030 -0.0002 -0.0003 -0.0001 -0.0017 0.0009 -0.0007 0.0003 83. O 6 (d4) 0.0047 0.0011 -0.0028 0.0010 0.0008 0.0007 -0.0015 0.0001 84. O 6 (d1) -0.0042 0.0002 -0.0017 0.0007 0.0015 -0.0025 0.0010 0.0002 85. O 7 (S) 0.0454 0.0256 0.0195 0.0126 -0.0053 0.0071 -0.0071 0.0023 86. O 7 (S) -0.0684 -0.0546 -0.0416 -0.0295 -0.0016 -0.0158 0.0048 -0.0051 87. O 7 (S) -0.1090 -0.0563 -0.0383 -0.0111 0.0017 -0.0205 0.0166 -0.0037 88. O 7 (px) 0.0329 -0.1563 -0.1339 -0.0835 -0.0629 -0.0396 -0.0338 -0.0031 89. O 7 (py) 0.0575 -0.1694 -0.1454 -0.0876 -0.0472 -0.0089 -0.0419 -0.0030 90. O 7 (pz) 0.0508 -0.0936 -0.0826 -0.0567 -0.0865 -0.0568 0.0079 -0.0320 91. O 7 (px) -0.0072 -0.0737 -0.0578 -0.0249 -0.0254 -0.0167 -0.0084 0.0006 92. O 7 (py) 0.0233 -0.0961 -0.1110 -0.0456 -0.0218 -0.0144 -0.0208 -0.0007 93. O 7 (pz) 0.0374 -0.0476 -0.0470 -0.0463 -0.0514 -0.0372 0.0026 -0.0220 94. O 7 (d5) -0.0021 -0.0007 0.0006 0.0065 -0.0017 -0.0009 0.0031 0.0000 95. O 7 (d2) 0.0001 -0.0022 -0.0044 0.0037 -0.0002 -0.0015 0.0016 0.0004 96. O 7 (d3) 0.0030 -0.0076 -0.0041 0.0011 -0.0044 -0.0014 0.0011 -0.0008 97. O 7 (d4) -0.0022 0.0109 -0.0017 0.0018 0.0050 -0.0023 0.0012 0.0000 98. O 7 (d1) 0.0043 -0.0046 -0.0022 -0.0045 -0.0019 -0.0005 -0.0020 -0.0003 99. O 8 (S) 0.0017 0.0057 0.0037 0.0019 0.0002 0.0021 0.0000 0.0000 100. O 8 (S) 0.0005 -0.0104 -0.0071 -0.0039 -0.0083 -0.0026 -0.0004 -0.0004 101. O 8 (S) -0.0055 -0.0093 -0.0090 0.0005 -0.0121 0.0005 0.0033 -0.0011 102. O 8 (px) 0.0176 -0.0569 -0.0414 -0.0276 -0.0014 -0.0181 -0.0084 0.0013 103. O 8 (py) 0.0026 0.0044 0.0075 0.0037 0.0172 -0.0201 0.0032 -0.0017 104. O 8 (pz) -0.0094 0.0017 -0.0022 0.0135 0.0355 0.0148 -0.0190 0.0078 105. O 8 (px) 0.0139 -0.0432 -0.0307 -0.0222 -0.0068 -0.0112 -0.0069 -0.0000 106. O 8 (py) 0.0002 0.0083 0.0098 0.0062 0.0102 -0.0109 0.0044 -0.0014 107. O 8 (pz) -0.0106 0.0021 -0.0038 0.0181 0.0247 0.0096 -0.0088 0.0064 108. O 8 (d5) -0.0002 0.0005 0.0004 0.0001 -0.0002 0.0009 -0.0003 -0.0000 109. O 8 (d2) 0.0002 -0.0005 -0.0003 -0.0003 0.0009 0.0002 -0.0008 0.0001 110. O 8 (d3) 0.0001 0.0001 0.0002 0.0002 0.0010 0.0002 -0.0006 0.0001 111. O 8 (d4) 0.0001 -0.0011 -0.0011 -0.0007 -0.0000 0.0001 -0.0001 0.0000 112. O 8 (d1) 0.0004 -0.0011 -0.0010 -0.0002 0.0009 -0.0012 0.0000 0.0001 113. C 9 (S) 0.0070 0.0013 0.0024 -0.0014 0.0042 0.0008 -0.0031 0.0001 114. C 9 (S) -0.0137 -0.0024 -0.0079 0.0008 -0.0148 -0.0027 0.0058 -0.0002 115. C 9 (S) -0.0067 -0.0049 -0.0164 0.0236 -0.0194 -0.0090 0.0144 -0.0010 116. C 9 (px) -0.0164 -0.0047 -0.0066 0.0071 -0.0001 -0.0136 0.0087 -0.0000 117. C 9 (py) -0.0074 0.0068 0.0009 0.0004 0.0009 0.0039 0.0021 0.0000 118. C 9 (pz) -0.0023 -0.0021 0.0001 0.0054 0.0070 -0.0010 0.0061 -0.0002 119. C 9 (px) 0.0013 -0.0028 0.0058 0.0133 -0.0020 -0.0002 0.0064 -0.0002 120. C 9 (py) -0.0013 -0.0030 -0.0021 -0.0044 0.0023 0.0039 -0.0021 0.0006 121. C 9 (pz) -0.0003 -0.0040 -0.0057 0.0030 0.0005 -0.0023 0.0042 -0.0006 122. C 9 (d5) -0.0004 -0.0002 -0.0009 -0.0011 -0.0007 0.0002 -0.0003 0.0000 123. C 9 (d2) -0.0001 -0.0002 -0.0008 -0.0004 -0.0008 0.0004 0.0002 0.0001 124. C 9 (d3) -0.0011 0.0004 -0.0003 0.0005 0.0001 -0.0008 0.0004 -0.0001 125. C 9 (d4) 0.0011 -0.0010 -0.0010 0.0003 -0.0006 -0.0001 -0.0000 0.0000 126. C 9 (d1) 0.0011 -0.0010 -0.0003 -0.0009 -0.0003 0.0005 -0.0006 -0.0000 127. H10 (S) -0.0049 0.0016 -0.0053 -0.0058 -0.0138 0.0012 -0.0025 0.0003 128. H10 (S) 0.0043 0.0011 0.0017 -0.0055 -0.0042 0.0045 -0.0015 -0.0004 129. H10 (px) -0.0002 -0.0001 -0.0002 0.0001 0.0000 -0.0002 0.0002 0.0000 130. H10 (py) -0.0003 0.0002 0.0001 0.0001 0.0001 0.0002 0.0001 0.0000 131. H10 (pz) -0.0004 0.0001 0.0001 -0.0001 -0.0010 0.0002 0.0001 -0.0000 132. H11 (S) 0.0128 -0.0035 0.0033 -0.0026 -0.0047 0.0074 -0.0034 -0.0002 133. H11 (S) 0.0113 0.0024 0.0115 0.0030 0.0034 0.0096 -0.0031 0.0005 134. H11 (px) -0.0008 0.0002 -0.0002 0.0004 -0.0004 -0.0002 0.0004 0.0000 135. H11 (py) 0.0004 -0.0001 0.0003 -0.0002 -0.0005 0.0006 0.0000 -0.0000 136. H11 (pz) -0.0004 -0.0001 -0.0003 0.0002 0.0005 -0.0005 0.0002 0.0000 137. H12 (S) -0.0138 0.0060 -0.0007 0.0038 -0.0035 0.0018 0.0064 -0.0002 138. H12 (S) 0.0010 0.0040 0.0113 0.0013 -0.0005 0.0047 0.0004 -0.0003 139. H12 (px) 0.0001 -0.0002 0.0002 -0.0001 -0.0002 -0.0000 -0.0000 -0.0000 140. H12 (py) 0.0005 0.0002 0.0001 -0.0001 0.0008 -0.0004 -0.0004 0.0000 141. H12 (pz) 0.0001 -0.0000 0.0001 0.0003 0.0007 -0.0003 0.0001 0.0000 142. C13 (S) -0.0310 -0.0528 0.0233 0.0190 -0.0290 0.0081 0.0147 0.0045 143. C13 (S) 0.0759 0.1111 -0.0493 -0.0474 0.0707 -0.0244 -0.0337 -0.0072 144. C13 (S) 0.0230 0.0439 -0.0466 -0.0141 0.0180 -0.0220 -0.0078 -0.0051 145. C13 (px) -0.1086 -0.2544 0.1269 0.0895 -0.1088 0.0603 0.0422 0.0004 146. C13 (py) 0.0589 0.1164 -0.0245 -0.0320 0.0517 0.0146 -0.0183 -0.0001 147. C13 (pz) 0.0180 0.0806 -0.0273 -0.0149 0.0608 -0.0159 0.0067 -0.0127 148. C13 (px) -0.0088 -0.0941 0.0539 0.0144 -0.0340 0.0283 0.0019 -0.0013 149. C13 (py) -0.0015 0.0432 -0.0311 -0.0062 0.0135 -0.0087 0.0029 -0.0005 150. C13 (pz) 0.0201 0.0238 -0.0073 -0.0082 0.0188 -0.0001 -0.0013 -0.0048 151. C13 (d5) -0.0039 -0.0053 -0.0002 0.0111 -0.0034 0.0001 0.0040 0.0010 152. C13 (d2) -0.0034 -0.0066 0.0066 -0.0112 -0.0025 0.0029 -0.0042 -0.0006 153. C13 (d3) 0.0022 0.0045 0.0004 0.0050 0.0020 0.0009 0.0015 0.0003 154. C13 (d4) 0.0064 0.0060 -0.0106 -0.0017 0.0029 -0.0028 -0.0012 -0.0000 155. C13 (d1) -0.0089 -0.0094 -0.0036 0.0060 -0.0037 -0.0010 0.0032 0.0002 156. H14 (S) 0.0054 -0.0401 0.0058 0.0279 -0.0291 0.0044 -0.0059 0.0093 157. H14 (S) -0.0160 -0.0318 0.0035 0.0529 -0.0215 0.0035 0.0158 0.0077 158. H14 (px) -0.0025 -0.0066 0.0039 0.0020 -0.0029 0.0017 0.0013 -0.0002 159. H14 (py) 0.0010 0.0033 -0.0008 -0.0002 0.0014 0.0004 -0.0002 0.0001 160. H14 (pz) 0.0019 0.0011 -0.0003 -0.0017 0.0009 -0.0002 -0.0019 0.0001 161. H15 (S) -0.0028 -0.0294 0.0227 0.0055 0.0088 0.0237 0.0018 -0.0079 162. H15 (S) -0.0328 -0.0307 0.0020 0.0093 -0.0069 0.0050 0.0103 -0.0020 163. H15 (px) -0.0027 -0.0068 0.0032 0.0022 -0.0044 0.0010 0.0010 0.0006 164. H15 (py) -0.0009 0.0027 -0.0029 -0.0011 -0.0001 -0.0012 0.0001 0.0004 165. H15 (pz) 0.0000 0.0020 -0.0011 -0.0017 0.0011 -0.0009 -0.0002 -0.0002 166. H16 (S) -0.0131 -0.0401 0.0195 -0.0061 -0.0007 -0.0159 -0.0005 -0.0081 167. H16 (S) -0.0150 -0.0285 0.0337 -0.0093 -0.0118 0.0019 0.0007 -0.0034 168. H16 (px) -0.0033 -0.0068 0.0029 0.0033 -0.0029 0.0018 0.0015 0.0002 169. H16 (py) 0.0019 0.0024 -0.0013 -0.0001 0.0028 -0.0014 -0.0004 -0.0006 170. H16 (pz) -0.0001 0.0029 -0.0000 -0.0014 0.0015 0.0004 -0.0000 -0.0002 171. H17 (S) 0.0041 0.0070 -0.0035 -0.0142 -0.0145 0.0243 -0.0016 0.0021 172. H17 (S) 0.0027 0.0006 -0.0017 0.0013 -0.0005 0.0086 0.0029 0.0014 173. H17 (px) -0.0000 0.0004 -0.0003 0.0008 0.0005 -0.0001 0.0001 0.0001 174. H17 (py) 0.0000 -0.0001 -0.0003 0.0004 0.0002 -0.0002 0.0001 0.0000 175. H17 (pz) -0.0004 -0.0011 0.0007 0.0014 0.0011 -0.0012 0.0005 -0.0000 176. H18 (S) 0.0507 -0.0484 -0.0180 0.3575 -0.0270 0.0015 0.1347 0.0183 177. H18 (S) -0.0150 -0.0215 -0.0106 0.1330 -0.0089 0.0005 0.0486 0.0111 178. H18 (px) 0.0021 0.0074 -0.0016 0.0016 0.0028 -0.0009 0.0005 0.0001 179. H18 (py) 0.0023 -0.0021 0.0101 0.0007 -0.0015 0.0041 -0.0004 0.0001 180. H18 (pz) -0.0111 0.0030 0.0002 -0.0164 0.0015 -0.0009 -0.0058 -0.0003 AO 25 26 27 28 29 30 31 32 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0013 0.0009 -0.0011 0.0023 -0.0021 0.0031 0.0031 -0.0039 2. C 1 (S) -0.0032 -0.0025 0.0040 -0.0053 0.0031 -0.0067 -0.0109 0.0092 3. C 1 (S) -0.0037 -0.0031 0.0024 -0.0066 0.0031 -0.0109 -0.0087 0.0242 4. C 1 (px) -0.0031 -0.0070 0.0141 -0.0082 0.0039 -0.0092 -0.0242 0.0002 5. C 1 (py) 0.0023 0.0037 -0.0008 0.0014 0.0040 -0.0115 -0.0159 0.0163 6. C 1 (pz) -0.0032 -0.0022 -0.0003 0.0022 -0.0013 0.0057 -0.0048 0.0074 7. C 1 (px) -0.0012 -0.0006 -0.0006 -0.0027 0.0019 -0.0030 0.0013 0.0040 8. C 1 (py) 0.0011 -0.0005 0.0047 -0.0007 0.0038 -0.0111 -0.0135 0.0046 9. C 1 (pz) -0.0016 -0.0021 0.0005 0.0007 -0.0043 0.0079 0.0002 0.0109 10. C 1 (d5) -0.0003 0.0001 -0.0007 0.0003 -0.0005 0.0007 0.0001 0.0004 11. C 1 (d2) -0.0011 -0.0009 0.0001 0.0017 -0.0008 0.0031 0.0001 0.0018 12. C 1 (d3) -0.0000 0.0002 -0.0005 -0.0001 -0.0000 -0.0003 -0.0012 0.0010 13. C 1 (d4) 0.0007 -0.0005 0.0024 0.0003 0.0003 -0.0009 0.0011 -0.0017 14. C 1 (d1) 0.0019 0.0011 0.0011 0.0010 0.0011 -0.0039 -0.0086 0.0026 15. C 2 (S) -0.0010 -0.0006 -0.0004 -0.0002 0.0128 -0.0287 0.0159 -0.0069 16. C 2 (S) 0.0016 0.0015 0.0012 0.0008 -0.0259 0.0543 0.0136 0.0121 17. C 2 (S) -0.0016 -0.0006 0.0031 -0.0039 0.0039 0.0081 -0.0342 0.0134 18. C 2 (px) -0.0157 -0.0039 0.0022 -0.0203 0.0127 -0.0303 -0.0330 0.0089 19. C 2 (py) -0.0023 -0.0147 -0.0165 -0.0144 -0.0680 0.1545 0.1377 0.0386 20. C 2 (pz) -0.0109 0.0010 0.0001 -0.0022 0.0280 -0.0708 -0.0384 -0.0131 21. C 2 (px) -0.0045 0.0001 0.0024 -0.0086 0.0075 -0.0087 -0.0114 0.0338 22. C 2 (py) 0.0014 -0.0038 -0.0031 -0.0038 -0.0107 0.0276 0.0210 0.0114 23. C 2 (pz) -0.0037 -0.0004 -0.0004 0.0011 0.0066 -0.0230 -0.0032 -0.0075 24. C 2 (d5) -0.0005 0.0004 -0.0002 -0.0009 0.0039 -0.0071 -0.0045 -0.0006 25. C 2 (d2) 0.0028 0.0006 0.0005 0.0010 -0.0009 0.0011 0.0022 -0.0029 26. C 2 (d3) 0.0006 0.0018 0.0003 0.0010 0.0053 -0.0098 -0.0070 -0.0020 27. C 2 (d4) 0.0005 0.0003 0.0034 0.0007 0.0075 -0.0137 -0.0146 -0.0055 28. C 2 (d1) 0.0010 0.0010 0.0007 0.0040 0.0027 -0.0046 -0.0058 0.0100 29. C 3 (S) -0.0009 0.0053 0.0075 0.0027 2.0576 -0.1045 -0.1031 -0.0119 30. C 3 (S) 0.0011 -0.0098 -0.0137 -0.0046 -0.1045 0.3623 0.2055 0.0259 31. C 3 (S) 0.0022 -0.0070 -0.0146 -0.0058 -0.1031 0.2055 0.1651 -0.0073 32. C 3 (px) -0.0029 -0.0020 -0.0055 0.0100 -0.0119 0.0259 -0.0073 0.3916 33. C 3 (py) -0.0041 0.0131 0.0114 0.0099 0.0066 -0.0144 -0.0789 0.0271 34. C 3 (pz) -0.0012 0.0064 -0.0081 -0.0041 -0.0016 0.0016 0.0333 -0.0162 35. C 3 (px) -0.0028 -0.0011 -0.0010 0.0029 0.0094 -0.0230 -0.0092 0.0293 36. C 3 (py) -0.0015 0.0052 0.0056 0.0016 0.0477 -0.0819 -0.0723 -0.0231 37. C 3 (pz) -0.0010 0.0038 -0.0048 -0.0007 -0.0193 0.0349 0.0322 0.0167 38. C 3 (d5) -0.0004 -0.0004 -0.0000 -0.0000 0.0025 -0.0100 -0.0055 0.0055 39. C 3 (d2) 0.0000 0.0003 0.0001 -0.0005 0.0009 -0.0041 0.0008 -0.0047 40. C 3 (d3) 0.0003 0.0007 0.0002 0.0000 0.0014 -0.0065 -0.0016 -0.0027 41. C 3 (d4) -0.0001 -0.0003 -0.0001 -0.0006 -0.0009 0.0023 0.0066 -0.0147 42. C 3 (d1) 0.0002 0.0002 -0.0002 0.0014 -0.0013 0.0055 -0.0020 0.0228 43. C 4 (S) 0.0006 -0.0001 0.0012 0.0004 -0.0028 0.0033 0.0206 -0.0096 44. C 4 (S) -0.0013 0.0003 -0.0017 -0.0001 0.0026 -0.0064 -0.0345 0.0251 45. C 4 (S) -0.0003 0.0037 -0.0080 0.0027 0.0058 -0.0026 -0.0101 0.0226 46. C 4 (px) -0.0020 0.0004 -0.0001 0.0011 0.0134 -0.0372 -0.0727 0.0642 47. C 4 (py) 0.0009 -0.0020 0.0048 0.0017 0.0054 -0.0103 -0.0210 0.0231 48. C 4 (pz) 0.0010 -0.0007 0.0021 -0.0004 -0.0019 0.0024 -0.0060 -0.0187 49. C 4 (px) -0.0026 -0.0001 0.0019 0.0009 0.0245 -0.0397 -0.0470 0.0177 50. C 4 (py) 0.0004 -0.0024 0.0041 0.0005 -0.0034 0.0021 -0.0048 0.0181 51. C 4 (pz) 0.0005 -0.0010 0.0029 -0.0012 0.0021 -0.0035 -0.0074 -0.0147 52. C 4 (d5) 0.0000 -0.0000 0.0000 0.0000 -0.0002 -0.0003 0.0009 0.0015 53. C 4 (d2) 0.0001 0.0002 -0.0001 0.0001 -0.0013 0.0032 0.0037 -0.0031 54. C 4 (d3) 0.0002 0.0003 0.0001 -0.0002 -0.0009 0.0025 0.0031 -0.0070 55. C 4 (d4) 0.0001 -0.0001 0.0002 -0.0005 -0.0011 0.0040 0.0024 -0.0141 56. C 4 (d1) -0.0001 0.0002 -0.0005 0.0005 0.0023 -0.0053 -0.0066 0.0082 57. O 5 (S) -0.0006 0.0001 0.0007 0.0014 0.0084 -0.0091 0.0193 0.0359 58. O 5 (S) 0.0006 0.0001 -0.0010 -0.0015 -0.0119 0.0134 -0.0160 -0.0750 59. O 5 (S) -0.0002 0.0001 0.0003 0.0006 -0.0085 -0.0246 -0.0344 -0.0455 60. O 5 (px) 0.0018 0.0014 0.0016 -0.0082 -0.0681 0.1505 0.1194 -0.3089 61. O 5 (py) 0.0013 0.0031 -0.0018 0.0044 0.0257 -0.0555 -0.0074 0.1293 62. O 5 (pz) -0.0006 0.0049 -0.0012 -0.0006 -0.0046 0.0135 -0.0202 -0.0178 63. O 5 (px) 0.0001 0.0008 0.0015 -0.0028 -0.0397 0.0717 0.0547 -0.1485 64. O 5 (py) 0.0009 0.0016 -0.0029 0.0029 0.0141 -0.0274 0.0014 0.0919 65. O 5 (pz) -0.0001 0.0030 -0.0005 -0.0007 -0.0038 0.0104 -0.0115 -0.0209 66. O 5 (d5) -0.0000 0.0001 -0.0000 0.0002 0.0034 -0.0048 -0.0023 0.0056 67. O 5 (d2) -0.0000 0.0002 -0.0002 -0.0002 -0.0011 0.0023 0.0028 -0.0040 68. O 5 (d3) 0.0001 -0.0001 0.0001 0.0001 0.0007 -0.0009 0.0012 0.0019 69. O 5 (d4) -0.0000 0.0001 -0.0000 0.0001 -0.0036 0.0052 0.0032 -0.0018 70. O 5 (d1) -0.0002 0.0003 0.0001 0.0005 0.0045 -0.0079 -0.0069 0.0129 71. O 6 (S) -0.0000 0.0005 0.0014 -0.0019 0.0139 -0.0151 0.0076 -0.0344 72. O 6 (S) 0.0003 -0.0003 -0.0015 0.0020 -0.0229 0.0253 -0.0023 0.0671 73. O 6 (S) 0.0024 0.0006 -0.0000 -0.0011 -0.0142 -0.0286 -0.0199 0.0021 74. O 6 (px) 0.0034 0.0001 -0.0010 -0.0065 0.0768 -0.1921 -0.0148 -0.1334 75. O 6 (py) 0.0000 0.0059 0.0041 -0.0082 0.0590 -0.1264 -0.0825 -0.2396 76. O 6 (pz) -0.0009 0.0102 -0.0032 0.0044 -0.0260 0.0552 0.0336 0.1190 77. O 6 (px) 0.0023 0.0004 -0.0006 -0.0029 0.0462 -0.1063 -0.0047 -0.0613 78. O 6 (py) -0.0004 0.0028 0.0012 -0.0048 0.0254 -0.0492 -0.0387 -0.1240 79. O 6 (pz) 0.0001 0.0065 -0.0009 0.0027 -0.0113 0.0212 0.0146 0.0636 80. O 6 (d5) 0.0000 0.0003 -0.0000 -0.0002 0.0030 -0.0054 -0.0014 -0.0048 81. O 6 (d2) 0.0001 -0.0004 0.0002 -0.0002 0.0027 -0.0051 -0.0018 -0.0059 82. O 6 (d3) 0.0001 -0.0002 0.0003 -0.0002 0.0022 -0.0038 -0.0024 -0.0083 83. O 6 (d4) -0.0001 0.0003 0.0003 -0.0000 -0.0011 0.0024 -0.0020 -0.0063 84. O 6 (d1) -0.0001 -0.0003 -0.0002 0.0004 -0.0063 0.0121 0.0044 0.0127 85. O 7 (S) -0.0045 -0.0046 0.0011 -0.0078 -0.0008 0.0024 -0.0208 -0.0014 86. O 7 (S) 0.0096 0.0091 -0.0020 0.0172 0.0011 -0.0056 0.0330 0.0040 87. O 7 (S) 0.0116 0.0110 -0.0043 0.0196 0.0022 -0.0058 0.0478 0.0074 88. O 7 (px) 0.0156 0.0182 -0.0115 0.0229 0.0048 -0.0147 -0.0075 0.0060 89. O 7 (py) 0.0238 0.0075 0.0334 0.0089 0.0191 -0.0503 -0.0997 -0.0040 90. O 7 (pz) -0.0127 -0.0115 0.0053 0.0222 -0.0039 0.0292 -0.0053 -0.0003 91. O 7 (px) 0.0079 0.0099 -0.0079 0.0108 0.0039 -0.0110 0.0016 0.0067 92. O 7 (py) 0.0155 0.0053 0.0227 0.0046 0.0166 -0.0407 -0.0695 -0.0053 93. O 7 (pz) -0.0095 -0.0087 0.0033 0.0138 -0.0042 0.0253 0.0010 0.0019 94. O 7 (d5) -0.0006 -0.0002 -0.0006 0.0003 0.0001 -0.0001 0.0009 0.0001 95. O 7 (d2) 0.0004 0.0005 -0.0000 0.0002 0.0006 -0.0017 -0.0009 -0.0006 96. O 7 (d3) -0.0000 -0.0001 0.0005 0.0009 0.0000 0.0002 -0.0014 -0.0000 97. O 7 (d4) -0.0009 -0.0002 -0.0003 -0.0004 0.0004 -0.0011 0.0002 0.0001 98. O 7 (d1) 0.0004 0.0005 -0.0007 0.0008 -0.0007 0.0015 0.0017 -0.0000 99. O 8 (S) -0.0003 -0.0002 -0.0004 -0.0004 -0.0002 0.0007 -0.0006 0.0002 100. O 8 (S) 0.0007 0.0004 0.0007 0.0008 -0.0000 -0.0008 -0.0013 -0.0007 101. O 8 (S) 0.0012 -0.0002 0.0037 0.0007 0.0021 -0.0048 -0.0083 -0.0008 102. O 8 (px) 0.0008 0.0027 -0.0062 0.0021 0.0008 0.0016 -0.0044 -0.0014 103. O 8 (py) -0.0010 -0.0017 0.0000 0.0030 -0.0021 0.0063 0.0218 -0.0024 104. O 8 (pz) 0.0051 0.0039 0.0020 -0.0031 0.0021 -0.0115 -0.0080 -0.0039 105. O 8 (px) 0.0010 0.0019 -0.0032 0.0021 0.0006 0.0005 -0.0060 -0.0015 106. O 8 (py) -0.0012 -0.0017 0.0003 0.0017 -0.0016 0.0054 0.0150 -0.0014 107. O 8 (pz) 0.0040 0.0031 0.0019 -0.0026 0.0036 -0.0119 -0.0078 -0.0051 108. O 8 (d5) 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0002 -0.0006 0.0002 109. O 8 (d2) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0002 110. O 8 (d3) 0.0000 0.0001 -0.0001 0.0000 -0.0000 -0.0000 0.0003 0.0000 111. O 8 (d4) 0.0000 -0.0000 0.0002 -0.0001 0.0000 -0.0000 -0.0007 -0.0005 112. O 8 (d1) 0.0000 0.0001 -0.0002 0.0001 0.0001 0.0001 0.0006 -0.0003 113. C 9 (S) -0.0000 0.0002 -0.0002 0.0004 0.0020 -0.0048 -0.0051 0.0091 114. C 9 (S) 0.0006 -0.0001 0.0006 -0.0005 -0.0039 0.0107 0.0116 -0.0208 115. C 9 (S) -0.0011 -0.0006 0.0027 -0.0009 0.0049 -0.0012 -0.0024 -0.0410 116. C 9 (px) 0.0008 -0.0005 0.0011 -0.0011 -0.0089 0.0285 0.0330 -0.0457 117. C 9 (py) -0.0003 0.0003 -0.0004 -0.0005 0.0005 -0.0003 -0.0053 0.0008 118. C 9 (pz) 0.0001 -0.0006 0.0001 -0.0000 -0.0014 0.0020 0.0115 -0.0032 119. C 9 (px) -0.0002 -0.0008 0.0015 -0.0009 -0.0030 0.0088 0.0125 -0.0242 120. C 9 (py) 0.0008 0.0008 -0.0006 -0.0002 -0.0037 0.0034 -0.0014 0.0028 121. C 9 (pz) -0.0001 -0.0002 0.0006 0.0001 0.0038 -0.0048 -0.0006 -0.0055 122. C 9 (d5) 0.0001 0.0000 0.0001 0.0000 0.0000 -0.0001 -0.0007 -0.0006 123. C 9 (d2) 0.0001 -0.0000 0.0001 0.0000 0.0000 0.0001 -0.0003 -0.0009 124. C 9 (d3) -0.0000 0.0000 -0.0001 -0.0000 -0.0002 0.0007 0.0003 -0.0011 125. C 9 (d4) 0.0000 -0.0000 0.0002 0.0000 0.0000 0.0000 -0.0012 0.0002 126. C 9 (d1) 0.0001 -0.0000 0.0002 0.0001 0.0003 -0.0009 -0.0014 0.0013 127. H10 (S) 0.0003 0.0004 0.0005 -0.0002 0.0002 0.0009 -0.0077 -0.0069 128. H10 (S) -0.0003 -0.0005 0.0004 0.0002 0.0022 -0.0036 -0.0059 0.0019 129. H10 (px) 0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0005 0.0007 -0.0010 130. H10 (py) -0.0000 0.0000 -0.0000 -0.0000 0.0003 -0.0002 -0.0002 -0.0000 131. H10 (pz) -0.0000 -0.0000 -0.0000 -0.0000 -0.0002 0.0004 0.0002 -0.0007 132. H11 (S) -0.0001 -0.0002 -0.0001 0.0009 0.0036 -0.0142 -0.0121 0.0255 133. H11 (S) 0.0000 -0.0003 0.0006 -0.0001 0.0019 -0.0093 -0.0082 0.0200 134. H11 (px) 0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0005 -0.0008 135. H11 (py) -0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0004 -0.0004 0.0012 136. H11 (pz) -0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0005 0.0007 -0.0007 137. H12 (S) -0.0003 0.0002 -0.0007 -0.0006 -0.0014 0.0038 0.0045 -0.0075 138. H12 (S) -0.0005 0.0000 -0.0014 -0.0001 0.0006 -0.0007 0.0035 0.0040 139. H12 (px) 0.0000 0.0000 0.0000 -0.0000 0.0002 0.0004 0.0007 -0.0007 140. H12 (py) -0.0000 -0.0000 -0.0000 0.0000 0.0003 -0.0005 -0.0005 0.0007 141. H12 (pz) -0.0000 -0.0000 -0.0000 0.0000 -0.0003 0.0002 0.0005 0.0002 142. C13 (S) 0.0042 -0.0012 -0.0058 0.0058 -0.0027 0.0044 0.0156 0.0042 143. C13 (S) -0.0069 0.0018 0.0101 -0.0096 0.0045 -0.0103 -0.0252 -0.0126 144. C13 (S) -0.0048 0.0002 0.0081 -0.0038 0.0033 -0.0112 -0.0239 -0.0276 145. C13 (px) 0.0093 -0.0018 0.0012 0.0125 -0.0080 0.0193 0.0321 0.0055 146. C13 (py) -0.0037 0.0004 0.0153 0.0135 0.0089 -0.0241 -0.0678 -0.0114 147. C13 (pz) 0.0156 -0.0063 0.0035 -0.0037 -0.0012 0.0041 0.0218 -0.0000 148. C13 (px) 0.0037 -0.0009 0.0016 0.0046 -0.0065 0.0177 0.0114 0.0128 149. C13 (py) -0.0017 -0.0003 0.0063 0.0067 0.0091 -0.0199 -0.0292 -0.0060 150. C13 (pz) 0.0076 -0.0025 0.0025 -0.0016 -0.0024 0.0033 0.0053 -0.0102 151. C13 (d5) -0.0008 0.0003 0.0000 0.0001 0.0009 -0.0026 -0.0026 -0.0017 152. C13 (d2) 0.0007 -0.0002 -0.0000 0.0003 -0.0014 0.0030 0.0030 0.0005 153. C13 (d3) -0.0003 0.0001 0.0003 0.0002 -0.0000 -0.0009 -0.0018 -0.0011 154. C13 (d4) -0.0001 0.0005 0.0008 0.0006 0.0011 -0.0032 -0.0057 -0.0017 155. C13 (d1) 0.0004 0.0002 0.0005 0.0009 0.0016 -0.0037 -0.0028 -0.0015 156. H14 (S) -0.0165 0.0063 0.0021 -0.0010 0.0046 -0.0120 -0.0312 -0.0073 157. H14 (S) -0.0050 0.0030 -0.0003 0.0000 0.0045 -0.0127 -0.0132 -0.0083 158. H14 (px) 0.0004 -0.0002 0.0001 0.0004 -0.0004 0.0009 0.0013 0.0003 159. H14 (py) -0.0002 -0.0000 0.0005 0.0004 0.0001 -0.0007 -0.0022 -0.0008 160. H14 (pz) -0.0008 0.0003 0.0004 -0.0004 0.0004 -0.0007 -0.0016 -0.0006 161. H15 (S) 0.0066 -0.0011 0.0144 0.0102 0.0027 -0.0065 -0.0210 -0.0090 162. H15 (S) 0.0045 0.0006 0.0037 0.0055 0.0040 -0.0124 -0.0041 -0.0094 163. H15 (px) 0.0000 -0.0000 -0.0010 -0.0001 -0.0006 0.0015 0.0023 0.0012 164. H15 (py) -0.0003 0.0001 -0.0002 0.0002 -0.0000 -0.0006 -0.0010 0.0001 165. H15 (pz) 0.0004 -0.0002 -0.0003 -0.0002 -0.0001 0.0007 0.0015 0.0009 166. H16 (S) 0.0053 -0.0027 -0.0073 -0.0162 -0.0097 0.0260 0.0615 0.0093 167. H16 (S) 0.0025 -0.0025 -0.0063 -0.0050 -0.0060 0.0174 0.0385 0.0130 168. H16 (px) 0.0003 -0.0000 0.0003 0.0005 0.0002 -0.0003 -0.0002 0.0003 169. H16 (py) 0.0001 -0.0001 0.0002 -0.0009 -0.0000 0.0000 0.0011 -0.0004 170. H16 (pz) 0.0005 -0.0002 0.0002 0.0003 -0.0001 0.0002 -0.0001 0.0002 171. H17 (S) 0.0003 -0.0006 0.0007 -0.0002 0.0014 -0.0062 -0.0263 0.0042 172. H17 (S) 0.0000 -0.0001 0.0002 0.0003 0.0018 -0.0064 -0.0075 0.0079 173. H17 (px) -0.0001 0.0000 -0.0001 0.0001 -0.0007 0.0001 -0.0009 0.0024 174. H17 (py) 0.0001 -0.0000 0.0002 -0.0000 0.0004 -0.0003 -0.0004 -0.0001 175. H17 (pz) 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0008 0.0028 -0.0008 176. H18 (S) -0.0068 0.0037 0.0008 -0.0010 0.0126 -0.0409 -0.0328 -0.0036 177. H18 (S) -0.0024 0.0029 0.0002 -0.0006 0.0111 -0.0263 -0.0196 0.0001 178. H18 (px) -0.0004 -0.0001 0.0001 -0.0004 -0.0000 -0.0009 -0.0011 -0.0013 179. H18 (py) -0.0001 -0.0004 -0.0005 -0.0004 -0.0009 0.0033 0.0035 0.0006 180. H18 (pz) 0.0001 -0.0002 -0.0001 -0.0002 0.0004 -0.0004 0.0004 -0.0002 AO 33 34 35 36 37 38 39 40 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0040 -0.0013 -0.0019 -0.0039 -0.0043 -0.0005 0.0008 0.0000 2. C 1 (S) 0.0115 0.0057 0.0030 0.0111 0.0079 0.0007 -0.0031 0.0003 3. C 1 (S) 0.0159 -0.0048 -0.0013 0.0135 0.0002 0.0001 -0.0001 0.0012 4. C 1 (px) 0.0163 -0.0074 0.0040 0.0046 -0.0109 -0.0004 0.0018 0.0010 5. C 1 (py) 0.0149 0.0163 0.0104 0.0180 0.0106 0.0005 -0.0030 0.0001 6. C 1 (pz) -0.0163 0.0063 0.0002 0.0096 0.0002 -0.0003 -0.0002 0.0001 7. C 1 (px) 0.0104 -0.0002 -0.0040 -0.0005 0.0015 -0.0011 0.0069 0.0009 8. C 1 (py) 0.0180 -0.0096 -0.0005 0.0080 -0.0033 -0.0006 -0.0000 0.0010 9. C 1 (pz) -0.0106 0.0002 -0.0015 0.0033 -0.0002 -0.0003 -0.0003 0.0004 10. C 1 (d5) -0.0005 -0.0003 0.0011 0.0006 -0.0003 0.0000 0.0001 -0.0001 11. C 1 (d2) -0.0030 0.0002 0.0069 -0.0000 0.0003 -0.0001 -0.0006 0.0000 12. C 1 (d3) 0.0001 -0.0001 0.0009 0.0010 -0.0004 0.0001 0.0000 0.0000 13. C 1 (d4) 0.0020 -0.0019 -0.0017 -0.0010 -0.0017 -0.0002 0.0006 0.0000 14. C 1 (d1) 0.0047 -0.0028 -0.0021 0.0020 -0.0011 -0.0004 -0.0005 0.0003 15. C 2 (S) 0.0542 -0.0179 0.0086 -0.0127 0.0006 -0.0002 -0.0013 0.0052 16. C 2 (S) -0.1127 0.0355 -0.0081 0.0003 0.0037 -0.0001 0.0020 -0.0088 17. C 2 (S) -0.1323 0.0410 -0.0270 0.0674 -0.0147 0.0046 0.0050 -0.0137 18. C 2 (px) 0.0531 -0.0209 -0.0058 0.0146 -0.0030 -0.0033 0.0043 0.0061 19. C 2 (py) -0.2665 0.1069 -0.0078 -0.0384 0.0240 0.0055 0.0029 -0.0113 20. C 2 (pz) 0.1292 -0.0010 0.0025 0.0073 0.0031 0.0099 -0.0015 -0.0111 21. C 2 (px) 0.0508 -0.0097 -0.0147 0.0039 0.0064 -0.0029 0.0071 0.0044 22. C 2 (py) -0.1081 0.0457 -0.0126 0.0164 -0.0008 0.0034 0.0035 -0.0070 23. C 2 (pz) 0.0583 -0.0087 0.0122 -0.0163 0.0030 0.0023 -0.0010 -0.0016 24. C 2 (d5) 0.0065 -0.0085 -0.0028 0.0009 -0.0045 0.0010 -0.0002 -0.0009 25. C 2 (d2) -0.0041 -0.0012 -0.0028 -0.0015 -0.0010 -0.0004 0.0000 0.0003 26. C 2 (d3) 0.0131 0.0064 -0.0011 0.0052 0.0038 -0.0004 0.0003 0.0007 27. C 2 (d4) 0.0114 -0.0081 -0.0010 0.0056 -0.0048 -0.0000 0.0001 0.0002 28. C 2 (d1) 0.0099 -0.0041 0.0029 0.0016 -0.0007 -0.0000 -0.0005 0.0000 29. C 3 (S) 0.0066 -0.0016 0.0094 0.0477 -0.0193 0.0025 0.0009 0.0014 30. C 3 (S) -0.0144 0.0016 -0.0230 -0.0819 0.0349 -0.0100 -0.0041 -0.0065 31. C 3 (S) -0.0789 0.0333 -0.0092 -0.0723 0.0322 -0.0055 0.0008 -0.0016 32. C 3 (px) 0.0271 -0.0162 0.0293 -0.0231 0.0167 0.0055 -0.0047 -0.0027 33. C 3 (py) 0.4361 -0.0449 -0.0256 0.0641 0.0291 -0.0076 -0.0014 0.0057 34. C 3 (pz) -0.0449 0.3250 0.0193 0.0334 0.1476 -0.0104 0.0118 0.0144 35. C 3 (px) -0.0256 0.0193 0.0336 -0.0100 0.0081 -0.0008 -0.0035 0.0032 36. C 3 (py) 0.0641 0.0334 -0.0100 0.0752 0.0027 0.0003 0.0035 -0.0010 37. C 3 (pz) 0.0291 0.1476 0.0081 0.0027 0.0818 -0.0068 0.0045 0.0086 38. C 3 (d5) -0.0076 -0.0104 -0.0008 0.0003 -0.0068 0.0022 -0.0014 -0.0016 39. C 3 (d2) -0.0014 0.0118 -0.0035 0.0035 0.0045 -0.0014 0.0064 0.0012 40. C 3 (d3) 0.0057 0.0144 0.0032 -0.0010 0.0086 -0.0016 0.0012 0.0029 41. C 3 (d4) 0.0089 -0.0074 0.0085 -0.0163 0.0010 -0.0022 -0.0006 0.0031 42. C 3 (d1) 0.0116 -0.0005 0.0030 -0.0002 0.0023 -0.0003 0.0002 -0.0007 43. C 4 (S) 0.0000 0.0006 -0.0131 -0.0081 0.0038 -0.0018 0.0009 0.0000 44. C 4 (S) 0.0092 -0.0066 0.0148 0.0119 -0.0058 0.0026 -0.0031 -0.0003 45. C 4 (S) -0.0042 0.0139 0.0157 0.0017 0.0099 0.0031 -0.0048 -0.0005 46. C 4 (px) -0.0029 -0.0047 0.0213 0.0061 -0.0062 0.0011 -0.0079 -0.0009 47. C 4 (py) -0.0022 -0.0119 0.0058 -0.0112 -0.0103 0.0019 -0.0042 -0.0005 48. C 4 (pz) -0.0013 -0.0238 -0.0161 0.0078 -0.0273 -0.0006 0.0059 0.0005 49. C 4 (px) -0.0152 0.0065 0.0198 0.0101 -0.0049 0.0027 -0.0078 -0.0015 50. C 4 (py) 0.0034 -0.0157 0.0022 -0.0053 -0.0075 0.0009 -0.0045 0.0004 51. C 4 (pz) 0.0030 -0.0185 -0.0085 0.0043 -0.0165 0.0005 -0.0005 -0.0005 52. C 4 (d5) 0.0010 -0.0060 -0.0022 0.0003 -0.0034 -0.0001 0.0025 -0.0002 53. C 4 (d2) 0.0023 0.0032 -0.0012 0.0011 0.0016 0.0003 -0.0011 -0.0000 54. C 4 (d3) 0.0037 0.0022 -0.0006 -0.0005 0.0021 -0.0001 -0.0009 0.0002 55. C 4 (d4) 0.0008 -0.0003 0.0006 -0.0047 0.0005 -0.0007 -0.0001 0.0005 56. C 4 (d1) -0.0014 0.0022 0.0027 0.0007 0.0007 0.0003 -0.0017 0.0001 57. O 5 (S) -0.0136 0.0029 -0.0097 -0.0145 0.0066 0.0040 -0.0026 -0.0025 58. O 5 (S) 0.0309 -0.0061 -0.0000 0.0284 -0.0115 -0.0092 0.0049 0.0042 59. O 5 (S) 0.0294 -0.0116 0.0125 0.0299 -0.0161 -0.0109 0.0086 0.0077 60. O 5 (px) 0.1125 -0.0014 -0.0303 -0.0395 0.0232 -0.0146 -0.0009 0.0082 61. O 5 (py) -0.0076 0.0540 -0.0212 0.0786 0.0085 0.0080 -0.0058 -0.0040 62. O 5 (pz) 0.0513 0.1330 0.0355 0.0026 0.0751 0.0044 -0.0556 0.0051 63. O 5 (px) 0.0677 -0.0029 -0.0026 -0.0305 0.0157 -0.0075 -0.0046 0.0060 64. O 5 (py) -0.0199 0.0380 -0.0107 0.0463 0.0068 0.0060 -0.0062 -0.0033 65. O 5 (pz) 0.0352 0.0736 0.0210 0.0008 0.0432 0.0036 -0.0390 0.0026 66. O 5 (d5) -0.0010 0.0025 0.0007 0.0013 0.0006 0.0004 -0.0007 0.0001 67. O 5 (d2) 0.0013 0.0087 0.0002 0.0002 0.0047 -0.0004 -0.0003 0.0005 68. O 5 (d3) -0.0010 -0.0044 -0.0013 0.0001 -0.0022 -0.0000 0.0013 -0.0002 69. O 5 (d4) 0.0063 0.0007 -0.0015 0.0014 0.0010 -0.0002 -0.0002 -0.0001 70. O 5 (d1) 0.0035 0.0005 0.0012 0.0032 0.0001 0.0005 -0.0001 -0.0001 71. O 6 (S) -0.0329 0.0145 -0.0047 -0.0107 0.0048 0.0042 0.0059 0.0035 72. O 6 (S) 0.0685 -0.0295 0.0370 0.0439 -0.0195 -0.0081 -0.0109 -0.0068 73. O 6 (S) 0.0244 -0.0119 0.0396 0.0509 -0.0244 -0.0084 -0.0098 -0.0051 74. O 6 (px) -0.2379 0.1211 0.0857 -0.0420 0.0188 -0.0086 0.0063 0.0215 75. O 6 (py) -0.0659 0.1565 -0.0495 0.1635 0.0133 0.0013 0.0191 -0.0089 76. O 6 (pz) 0.1593 0.2771 0.0139 0.0118 0.1689 -0.0236 0.0372 0.0260 77. O 6 (px) -0.1178 0.0636 0.0549 -0.0264 0.0112 -0.0067 0.0033 0.0134 78. O 6 (py) -0.0356 0.0921 -0.0316 0.1001 0.0087 0.0004 0.0115 -0.0074 79. O 6 (pz) 0.0943 0.1681 0.0073 0.0074 0.1012 -0.0152 0.0264 0.0172 80. O 6 (d5) -0.0032 0.0108 0.0010 0.0024 0.0039 -0.0004 0.0009 0.0007 81. O 6 (d2) -0.0096 -0.0099 0.0003 -0.0013 -0.0066 0.0007 -0.0008 -0.0006 82. O 6 (d3) -0.0045 -0.0083 -0.0010 0.0010 -0.0056 0.0006 -0.0007 -0.0007 83. O 6 (d4) 0.0112 -0.0003 -0.0036 0.0050 0.0002 -0.0001 0.0002 -0.0005 84. O 6 (d1) 0.0088 -0.0099 -0.0008 -0.0041 -0.0016 0.0001 -0.0008 -0.0005 85. O 7 (S) -0.0043 -0.0021 0.0001 0.0103 -0.0027 0.0010 0.0005 -0.0001 86. O 7 (S) 0.0115 0.0033 -0.0001 -0.0144 0.0070 -0.0014 -0.0003 0.0003 87. O 7 (S) 0.0216 0.0133 -0.0007 -0.0250 0.0152 -0.0015 -0.0014 0.0012 88. O 7 (px) 0.0198 -0.0003 -0.0029 0.0056 0.0102 -0.0033 -0.0031 0.0023 89. O 7 (py) 0.0738 -0.0355 -0.0248 0.0308 -0.0208 -0.0066 0.0006 0.0060 90. O 7 (pz) -0.0236 -0.0054 0.0719 0.0002 0.0011 -0.0025 -0.0032 0.0013 91. O 7 (px) 0.0152 0.0052 -0.0031 0.0007 0.0088 -0.0018 0.0005 0.0016 92. O 7 (py) 0.0646 -0.0245 -0.0172 0.0181 -0.0119 -0.0050 0.0011 0.0053 93. O 7 (pz) -0.0219 -0.0025 0.0494 -0.0015 0.0014 -0.0019 -0.0014 0.0011 94. O 7 (d5) 0.0010 0.0001 0.0013 -0.0003 0.0002 0.0002 -0.0001 -0.0002 95. O 7 (d2) 0.0028 -0.0007 -0.0007 -0.0000 -0.0001 0.0000 -0.0000 -0.0001 96. O 7 (d3) 0.0003 0.0000 0.0016 0.0005 -0.0000 -0.0000 -0.0001 -0.0001 97. O 7 (d4) 0.0024 -0.0007 0.0007 -0.0002 0.0002 0.0000 -0.0001 0.0001 98. O 7 (d1) -0.0032 0.0004 -0.0003 -0.0005 0.0002 -0.0001 0.0000 -0.0001 99. O 8 (S) -0.0008 0.0009 -0.0004 0.0017 0.0003 0.0002 0.0000 0.0001 100. O 8 (S) 0.0012 -0.0020 0.0024 -0.0027 -0.0024 -0.0005 0.0001 0.0001 101. O 8 (S) 0.0086 -0.0034 0.0029 -0.0014 -0.0046 -0.0013 0.0031 0.0007 102. O 8 (px) 0.0010 -0.0014 0.0012 0.0021 0.0067 -0.0005 -0.0023 0.0010 103. O 8 (py) -0.0125 -0.0077 0.0032 -0.0114 -0.0010 0.0007 0.0009 -0.0012 104. O 8 (pz) 0.0166 -0.0068 -0.0391 -0.0013 -0.0006 -0.0003 0.0002 -0.0001 105. O 8 (px) 0.0018 -0.0006 0.0019 0.0035 0.0042 -0.0005 -0.0020 0.0008 106. O 8 (py) -0.0106 -0.0038 0.0030 -0.0087 -0.0010 0.0005 0.0012 -0.0009 107. O 8 (pz) 0.0161 -0.0050 -0.0276 -0.0011 -0.0007 -0.0002 0.0006 -0.0000 108. O 8 (d5) 0.0003 -0.0000 -0.0004 0.0003 -0.0002 -0.0000 0.0000 0.0000 109. O 8 (d2) -0.0000 -0.0002 -0.0009 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 110. O 8 (d3) -0.0002 0.0000 -0.0008 -0.0001 0.0001 0.0000 -0.0000 -0.0000 111. O 8 (d4) 0.0003 -0.0004 -0.0002 0.0001 -0.0002 -0.0001 0.0000 0.0001 112. O 8 (d1) -0.0002 -0.0002 0.0001 -0.0003 0.0003 0.0000 -0.0000 -0.0000 113. C 9 (S) -0.0023 -0.0011 0.0006 0.0025 -0.0016 0.0001 0.0003 -0.0003 114. C 9 (S) 0.0070 0.0017 -0.0023 -0.0052 0.0043 -0.0006 -0.0009 0.0009 115. C 9 (S) 0.0061 0.0055 0.0050 -0.0024 0.0021 0.0003 -0.0048 0.0001 116. C 9 (px) 0.0108 0.0040 0.0023 -0.0067 0.0053 0.0006 0.0007 0.0010 117. C 9 (py) 0.0007 -0.0030 0.0044 0.0017 -0.0038 -0.0002 0.0010 -0.0000 118. C 9 (pz) -0.0016 -0.0004 -0.0075 -0.0052 0.0017 -0.0006 0.0012 -0.0001 119. C 9 (px) -0.0011 0.0042 0.0001 0.0004 -0.0001 0.0004 0.0013 -0.0003 120. C 9 (py) 0.0041 -0.0027 -0.0025 0.0019 -0.0011 -0.0008 0.0028 0.0002 121. C 9 (pz) -0.0034 0.0011 -0.0000 -0.0020 0.0005 -0.0006 0.0016 0.0003 122. C 9 (d5) 0.0003 -0.0006 -0.0001 0.0001 -0.0007 -0.0001 0.0001 0.0001 123. C 9 (d2) 0.0004 -0.0007 -0.0001 0.0003 -0.0009 0.0001 0.0002 0.0001 124. C 9 (d3) 0.0003 0.0004 0.0006 -0.0006 0.0005 -0.0000 -0.0002 0.0000 125. C 9 (d4) 0.0007 -0.0004 0.0002 0.0002 -0.0003 0.0001 -0.0001 -0.0000 126. C 9 (d1) -0.0003 -0.0004 -0.0005 -0.0001 -0.0004 -0.0001 -0.0000 -0.0000 127. H10 (S) 0.0040 -0.0024 0.0042 0.0024 -0.0025 -0.0001 -0.0005 0.0006 128. H10 (S) -0.0058 -0.0041 0.0023 0.0031 -0.0057 -0.0004 0.0037 0.0002 129. H10 (px) 0.0001 -0.0004 0.0000 -0.0001 -0.0002 0.0000 0.0002 0.0000 130. H10 (py) -0.0001 0.0000 0.0002 0.0001 -0.0001 0.0000 0.0000 0.0000 131. H10 (pz) -0.0000 0.0001 0.0001 -0.0000 0.0001 -0.0000 0.0000 0.0000 132. H11 (S) -0.0065 -0.0004 -0.0070 0.0004 0.0006 -0.0004 -0.0011 -0.0006 133. H11 (S) -0.0054 -0.0008 -0.0054 0.0024 -0.0021 0.0001 0.0011 -0.0009 134. H11 (px) 0.0001 0.0002 -0.0003 -0.0005 0.0003 -0.0001 -0.0001 0.0001 135. H11 (py) -0.0003 -0.0000 -0.0002 0.0002 -0.0000 -0.0000 0.0000 -0.0000 136. H11 (pz) 0.0002 -0.0000 -0.0000 -0.0002 0.0001 -0.0000 -0.0000 0.0000 137. H12 (S) 0.0026 0.0007 0.0006 -0.0021 0.0012 -0.0007 0.0002 0.0003 138. H12 (S) -0.0068 0.0058 0.0018 0.0022 0.0018 0.0005 -0.0013 -0.0005 139. H12 (px) -0.0000 0.0005 0.0001 0.0002 0.0002 0.0001 -0.0001 -0.0000 140. H12 (py) -0.0003 -0.0001 0.0004 0.0001 -0.0001 0.0001 -0.0000 -0.0000 141. H12 (pz) 0.0001 -0.0001 -0.0003 -0.0002 0.0001 -0.0000 0.0000 -0.0000 142. C13 (S) -0.0087 0.0028 0.0057 -0.0104 0.0004 0.0004 -0.0008 -0.0010 143. C13 (S) 0.0220 -0.0054 -0.0046 0.0181 -0.0004 -0.0019 0.0015 0.0020 144. C13 (S) 0.0249 -0.0102 0.0061 0.0104 -0.0046 -0.0010 -0.0028 0.0015 145. C13 (px) -0.0265 0.0167 0.0022 -0.0130 0.0010 0.0054 -0.0030 -0.0065 146. C13 (py) 0.0341 -0.0158 0.0084 0.0305 -0.0151 -0.0029 0.0011 0.0002 147. C13 (pz) -0.0096 -0.0128 -0.0207 -0.0142 -0.0053 -0.0020 0.0017 0.0010 148. C13 (px) -0.0121 0.0002 -0.0064 -0.0002 -0.0021 0.0027 -0.0003 -0.0039 149. C13 (py) 0.0152 -0.0188 0.0129 0.0043 -0.0106 -0.0011 -0.0024 0.0013 150. C13 (pz) -0.0076 -0.0106 -0.0129 -0.0024 -0.0072 -0.0002 -0.0005 -0.0010 151. C13 (d5) 0.0057 -0.0001 0.0004 0.0014 0.0001 0.0003 -0.0001 -0.0003 152. C13 (d2) -0.0054 0.0010 -0.0000 -0.0010 0.0002 -0.0002 -0.0000 0.0003 153. C13 (d3) 0.0024 0.0007 -0.0002 0.0013 0.0001 0.0000 0.0001 -0.0002 154. C13 (d4) 0.0063 -0.0026 -0.0003 0.0027 -0.0011 -0.0002 0.0000 0.0000 155. C13 (d1) 0.0076 -0.0019 0.0001 0.0009 -0.0005 0.0001 -0.0001 0.0000 156. H14 (S) 0.0272 0.0066 0.0149 0.0194 0.0035 0.0020 -0.0012 -0.0012 157. H14 (S) 0.0163 -0.0063 0.0034 0.0041 -0.0037 0.0024 -0.0028 -0.0022 158. H14 (px) -0.0018 0.0010 0.0003 -0.0006 0.0002 0.0001 -0.0000 -0.0001 159. H14 (py) 0.0015 -0.0012 0.0003 0.0008 -0.0008 -0.0001 -0.0001 -0.0000 160. H14 (pz) 0.0007 0.0002 0.0005 0.0011 0.0001 0.0000 -0.0001 0.0001 161. H15 (S) 0.0143 -0.0041 -0.0025 0.0115 -0.0076 -0.0002 -0.0001 -0.0018 162. H15 (S) 0.0032 0.0115 0.0049 -0.0008 0.0033 -0.0018 0.0016 0.0017 163. H15 (px) -0.0017 -0.0001 -0.0002 -0.0010 0.0001 0.0003 -0.0002 -0.0002 164. H15 (py) 0.0012 0.0000 0.0009 -0.0001 0.0002 -0.0002 0.0001 0.0003 165. H15 (pz) -0.0005 -0.0005 -0.0008 -0.0008 0.0000 -0.0000 0.0000 0.0001 166. H16 (S) -0.0435 0.0116 -0.0134 -0.0258 0.0108 0.0014 -0.0001 0.0005 167. H16 (S) -0.0466 0.0089 0.0007 -0.0182 0.0043 0.0011 -0.0009 -0.0001 168. H16 (px) 0.0004 0.0000 0.0000 -0.0001 -0.0002 0.0001 -0.0001 -0.0002 169. H16 (py) 0.0000 0.0001 -0.0009 -0.0001 0.0003 0.0000 0.0001 0.0000 170. H16 (pz) -0.0002 -0.0004 -0.0002 -0.0002 -0.0003 -0.0001 0.0001 0.0001 171. H17 (S) -0.0018 -0.0321 -0.0066 0.0123 -0.0316 0.0003 0.0092 -0.0001 172. H17 (S) -0.0016 -0.0145 -0.0039 0.0036 -0.0129 -0.0008 0.0084 0.0002 173. H17 (px) 0.0013 -0.0010 -0.0000 -0.0001 -0.0001 0.0000 -0.0001 -0.0001 174. H17 (py) 0.0002 -0.0001 -0.0001 -0.0004 -0.0001 0.0000 -0.0001 -0.0000 175. H17 (pz) 0.0002 0.0013 -0.0005 -0.0010 0.0015 -0.0001 -0.0000 -0.0000 176. H18 (S) 0.0577 -0.0046 -0.0089 0.0063 -0.0067 0.0098 -0.0014 -0.0152 177. H18 (S) 0.0429 -0.0224 -0.0085 0.0034 -0.0106 0.0046 -0.0013 -0.0054 178. H18 (px) 0.0010 0.0001 0.0002 0.0005 -0.0000 -0.0000 -0.0000 0.0000 179. H18 (py) -0.0072 0.0026 -0.0002 -0.0008 0.0004 0.0003 -0.0001 -0.0004 180. H18 (pz) 0.0016 -0.0028 0.0004 -0.0003 -0.0007 -0.0004 -0.0000 0.0009 AO 41 42 43 44 45 46 47 48 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0003 0.0011 0.0128 -0.0259 0.0039 -0.0127 0.0680 0.0280 2. C 1 (S) -0.0009 -0.0039 -0.0287 0.0543 0.0081 0.0303 -0.1545 -0.0708 3. C 1 (S) 0.0011 -0.0086 0.0159 0.0137 -0.0342 0.0330 -0.1377 -0.0384 4. C 1 (px) 0.0017 -0.0026 0.0069 -0.0121 -0.0134 0.0089 0.0385 0.0131 5. C 1 (py) -0.0020 -0.0047 -0.0542 0.1127 0.1323 0.0531 -0.2665 -0.1292 6. C 1 (pz) -0.0019 -0.0028 -0.0179 0.0355 0.0410 0.0209 -0.1069 -0.0010 7. C 1 (px) 0.0017 0.0021 -0.0086 0.0081 0.0270 -0.0058 -0.0078 -0.0025 8. C 1 (py) 0.0010 -0.0020 0.0127 -0.0003 -0.0674 0.0146 -0.0384 -0.0073 9. C 1 (pz) -0.0017 -0.0011 0.0006 0.0037 -0.0147 0.0030 -0.0240 0.0031 10. C 1 (d5) -0.0002 -0.0004 -0.0002 -0.0001 0.0046 0.0033 -0.0055 0.0099 11. C 1 (d2) -0.0006 0.0005 0.0013 -0.0019 -0.0050 0.0043 0.0029 0.0015 12. C 1 (d3) -0.0000 -0.0003 -0.0052 0.0088 0.0137 0.0061 -0.0113 0.0111 13. C 1 (d4) 0.0002 -0.0003 0.0106 -0.0167 -0.0457 -0.0080 0.0223 0.0132 14. C 1 (d1) -0.0003 0.0015 0.0029 -0.0054 -0.0038 0.0140 0.0016 0.0036 15. C 2 (S) 0.0106 0.0029 -0.0016 0.0040 -0.0031 0.0042 -0.0026 0.0010 16. C 2 (S) -0.0167 -0.0054 0.0040 -0.0134 0.0040 -0.0154 0.0097 -0.0039 17. C 2 (S) -0.0457 -0.0038 -0.0031 0.0041 -0.0049 0.0128 0.0115 -0.0016 18. C 2 (px) 0.0080 -0.0140 -0.0042 0.0154 -0.0128 0.0128 -0.0105 0.0023 19. C 2 (py) -0.0224 -0.0015 0.0026 -0.0097 -0.0115 -0.0105 -0.0128 -0.0017 20. C 2 (pz) 0.0132 0.0036 0.0010 -0.0039 -0.0016 -0.0023 0.0017 -0.0206 21. C 2 (px) 0.0025 -0.0047 0.0013 -0.0077 -0.0211 -0.0015 -0.0073 -0.0160 22. C 2 (py) -0.0195 0.0001 -0.0037 0.0063 0.0001 0.0052 -0.0043 0.0213 23. C 2 (pz) 0.0154 0.0014 0.0026 -0.0032 0.0014 -0.0089 0.0023 -0.0024 24. C 2 (d5) 0.0005 -0.0002 -0.0002 0.0002 0.0006 -0.0006 0.0001 0.0013 25. C 2 (d2) -0.0001 0.0002 0.0006 -0.0013 -0.0003 -0.0020 0.0009 0.0010 26. C 2 (d3) -0.0003 0.0002 -0.0001 0.0003 0.0037 0.0004 -0.0020 -0.0007 27. C 2 (d4) -0.0001 -0.0002 0.0012 -0.0017 -0.0080 -0.0001 0.0048 0.0021 28. C 2 (d1) -0.0006 0.0014 0.0004 -0.0001 0.0027 0.0011 0.0017 -0.0004 29. C 3 (S) -0.0009 -0.0013 -0.0028 0.0026 0.0058 0.0134 0.0054 -0.0019 30. C 3 (S) 0.0023 0.0055 0.0033 -0.0064 -0.0026 -0.0372 -0.0103 0.0024 31. C 3 (S) 0.0066 -0.0020 0.0206 -0.0345 -0.0101 -0.0727 -0.0210 -0.0060 32. C 3 (px) -0.0147 0.0228 -0.0096 0.0251 0.0226 0.0642 0.0231 -0.0187 33. C 3 (py) 0.0089 0.0116 0.0000 0.0092 -0.0042 -0.0029 -0.0022 -0.0013 34. C 3 (pz) -0.0074 -0.0005 0.0006 -0.0066 0.0139 -0.0047 -0.0119 -0.0238 35. C 3 (px) 0.0085 0.0030 -0.0131 0.0148 0.0157 0.0213 0.0058 -0.0161 36. C 3 (py) -0.0163 -0.0002 -0.0081 0.0119 0.0017 0.0061 -0.0112 0.0078 37. C 3 (pz) 0.0010 0.0023 0.0038 -0.0058 0.0099 -0.0062 -0.0103 -0.0273 38. C 3 (d5) -0.0022 -0.0003 -0.0018 0.0026 0.0031 0.0011 0.0019 -0.0006 39. C 3 (d2) -0.0006 0.0002 0.0009 -0.0031 -0.0048 -0.0079 -0.0042 0.0059 40. C 3 (d3) 0.0031 -0.0007 0.0000 -0.0003 -0.0005 -0.0009 -0.0005 0.0005 41. C 3 (d4) 0.0125 -0.0016 0.0013 -0.0022 -0.0042 0.0014 -0.0017 0.0018 42. C 3 (d1) -0.0016 0.0073 -0.0030 0.0070 0.0064 0.0172 0.0127 -0.0083 43. C 4 (S) 0.0013 -0.0030 2.0581 -0.0885 -0.1785 0.0134 0.0070 -0.0017 44. C 4 (S) -0.0022 0.0070 -0.0885 0.3201 0.2520 -0.0294 -0.0063 0.0049 45. C 4 (S) -0.0042 0.0064 -0.1785 0.2520 0.3419 -0.0498 -0.0822 -0.0720 46. C 4 (px) 0.0014 0.0172 0.0134 -0.0294 -0.0498 0.3809 -0.0556 0.0384 47. C 4 (py) -0.0017 0.0127 0.0070 -0.0063 -0.0822 -0.0556 0.3783 0.0280 48. C 4 (pz) 0.0018 -0.0083 -0.0017 0.0049 -0.0720 0.0384 0.0280 0.4109 49. C 4 (px) -0.0013 0.0051 0.0054 -0.0142 -0.0181 0.1796 -0.0395 0.0268 50. C 4 (py) -0.0006 0.0012 0.0206 -0.0209 -0.0834 -0.0408 0.1540 0.0190 51. C 4 (pz) 0.0014 -0.0051 0.0173 -0.0176 -0.0798 0.0237 0.0332 0.1705 52. C 4 (d5) -0.0004 0.0001 0.0047 -0.0055 -0.0061 -0.0022 -0.0012 0.0189 53. C 4 (d2) -0.0007 -0.0019 0.0010 -0.0016 0.0016 -0.0157 -0.0023 0.0109 54. C 4 (d3) 0.0005 -0.0011 0.0006 -0.0015 0.0006 -0.0039 -0.0147 -0.0010 55. C 4 (d4) 0.0024 0.0011 -0.0004 0.0012 0.0031 -0.0022 0.0165 0.0001 56. C 4 (d1) 0.0003 0.0010 -0.0002 0.0008 -0.0039 0.0203 0.0144 -0.0022 57. O 5 (S) -0.0108 0.0097 0.0039 -0.0065 0.0454 -0.0256 -0.0195 0.0126 58. O 5 (S) 0.0217 -0.0195 -0.0045 0.0024 -0.0684 0.0546 0.0416 -0.0295 59. O 5 (S) 0.0300 -0.0231 0.0068 -0.0212 -0.1090 0.0563 0.0383 -0.0111 60. O 5 (px) 0.0374 -0.0263 0.0360 -0.0760 -0.0329 -0.1563 -0.1340 0.0835 61. O 5 (py) -0.0311 -0.0388 0.0400 -0.0884 -0.0575 -0.1694 -0.1454 0.0876 62. O 5 (pz) 0.0035 -0.0078 -0.0220 0.0522 0.0508 0.0935 0.0826 -0.0567 63. O 5 (px) 0.0245 -0.0110 0.0071 -0.0191 0.0072 -0.0737 -0.0578 0.0249 64. O 5 (py) -0.0202 -0.0261 0.0234 -0.0523 -0.0233 -0.0961 -0.1110 0.0456 65. O 5 (pz) 0.0024 -0.0072 -0.0159 0.0341 0.0373 0.0476 0.0470 -0.0463 66. O 5 (d5) -0.0006 -0.0006 0.0016 -0.0021 -0.0021 0.0007 -0.0006 0.0065 67. O 5 (d2) 0.0002 -0.0005 0.0022 -0.0034 -0.0001 -0.0022 -0.0044 -0.0037 68. O 5 (d3) -0.0003 -0.0003 0.0030 -0.0049 -0.0030 -0.0076 -0.0041 -0.0011 69. O 5 (d4) -0.0002 -0.0011 0.0007 -0.0016 -0.0022 -0.0109 0.0017 0.0018 70. O 5 (d1) -0.0011 0.0008 -0.0035 0.0058 0.0043 0.0046 0.0022 -0.0045 71. O 6 (S) -0.0022 -0.0148 0.0007 -0.0030 0.0017 -0.0057 -0.0037 0.0019 72. O 6 (S) 0.0035 0.0270 -0.0028 0.0043 0.0006 0.0104 0.0071 -0.0039 73. O 6 (S) 0.0072 0.0242 0.0039 -0.0038 -0.0055 0.0093 0.0090 0.0005 74. O 6 (px) 0.0544 -0.0218 0.0101 -0.0356 -0.0176 -0.0569 -0.0414 0.0276 75. O 6 (py) -0.0593 0.0030 -0.0017 0.0007 -0.0026 0.0044 0.0075 -0.0037 76. O 6 (pz) 0.0102 0.0192 0.0013 -0.0035 -0.0093 -0.0017 0.0022 0.0135 77. O 6 (px) 0.0365 -0.0115 0.0081 -0.0250 -0.0139 -0.0432 -0.0307 0.0222 78. O 6 (py) -0.0400 0.0062 -0.0021 0.0025 -0.0002 0.0083 0.0098 -0.0062 79. O 6 (pz) 0.0077 0.0115 0.0013 -0.0034 -0.0106 -0.0021 0.0039 0.0181 80. O 6 (d5) 0.0000 -0.0001 0.0002 -0.0007 -0.0002 -0.0005 -0.0004 0.0001 81. O 6 (d2) 0.0003 -0.0009 0.0002 -0.0004 -0.0002 -0.0005 -0.0003 0.0003 82. O 6 (d3) -0.0004 -0.0006 0.0000 -0.0000 -0.0001 0.0001 0.0002 -0.0002 83. O 6 (d4) -0.0018 0.0005 -0.0002 0.0009 0.0001 0.0011 0.0011 -0.0007 84. O 6 (d1) 0.0003 0.0009 -0.0003 0.0011 0.0004 0.0011 0.0010 -0.0002 85. O 7 (S) 0.0006 -0.0007 -0.0023 0.0058 -0.0077 0.0058 -0.0097 -0.0030 86. O 7 (S) -0.0007 0.0013 0.0052 -0.0107 0.0066 -0.0130 0.0236 0.0097 87. O 7 (S) 0.0034 0.0013 0.0085 -0.0210 -0.0112 -0.0238 0.0461 0.0115 88. O 7 (px) -0.0030 0.0059 -0.0160 0.0284 0.1418 0.0246 -0.0818 -0.0255 89. O 7 (py) -0.0024 0.0054 0.0164 -0.0340 -0.1124 -0.0241 0.0747 0.0305 90. O 7 (pz) -0.0033 0.0045 0.0054 -0.0111 -0.0327 -0.0126 0.0240 -0.0138 91. O 7 (px) 0.0006 0.0028 -0.0127 0.0212 0.0981 0.0157 -0.0659 -0.0170 92. O 7 (py) 0.0021 0.0035 0.0099 -0.0260 -0.0748 -0.0253 0.0629 0.0191 93. O 7 (pz) -0.0026 0.0025 0.0040 -0.0096 -0.0238 -0.0117 0.0196 -0.0127 94. O 7 (d5) 0.0002 0.0001 -0.0000 0.0001 0.0011 -0.0004 -0.0006 -0.0003 95. O 7 (d2) 0.0002 0.0001 0.0001 -0.0002 0.0014 -0.0004 0.0013 -0.0003 96. O 7 (d3) -0.0002 0.0002 0.0002 -0.0006 -0.0010 -0.0005 0.0005 -0.0002 97. O 7 (d4) 0.0004 -0.0004 0.0001 0.0000 0.0001 0.0004 0.0004 0.0008 98. O 7 (d1) -0.0004 0.0002 0.0007 -0.0011 0.0026 -0.0011 0.0022 0.0016 99. O 8 (S) -0.0000 -0.0008 -0.0022 0.0050 0.0005 -0.0025 -0.0092 -0.0047 100. O 8 (S) 0.0000 0.0013 0.0050 -0.0107 0.0036 0.0049 0.0230 0.0121 101. O 8 (S) 0.0007 0.0027 0.0016 -0.0073 0.0068 0.0057 0.0275 0.0127 102. O 8 (px) -0.0014 0.0032 -0.0077 0.0051 0.1191 -0.0014 -0.0122 -0.0063 103. O 8 (py) 0.0005 0.0024 0.0270 -0.0491 -0.2600 -0.0008 0.0949 0.0616 104. O 8 (pz) 0.0027 0.0034 0.0107 -0.0223 -0.0711 -0.0150 0.0366 -0.0120 105. O 8 (px) -0.0013 0.0016 -0.0073 0.0100 0.0894 -0.0016 -0.0227 -0.0111 106. O 8 (py) 0.0004 0.0020 0.0166 -0.0344 -0.1709 -0.0000 0.0743 0.0458 107. O 8 (pz) 0.0026 0.0027 0.0077 -0.0163 -0.0471 -0.0106 0.0310 -0.0126 108. O 8 (d5) 0.0000 -0.0000 -0.0004 0.0006 0.0013 0.0004 -0.0013 -0.0003 109. O 8 (d2) 0.0000 0.0001 0.0002 -0.0007 -0.0012 -0.0005 0.0007 0.0006 110. O 8 (d3) 0.0000 0.0001 0.0000 -0.0002 -0.0030 -0.0002 -0.0003 0.0001 111. O 8 (d4) -0.0000 0.0001 0.0008 -0.0011 0.0047 -0.0011 0.0028 0.0010 112. O 8 (d1) 0.0000 0.0001 0.0002 -0.0010 -0.0042 -0.0002 0.0017 0.0007 113. C 9 (S) -0.0006 0.0003 0.0124 -0.0187 -0.0310 0.0528 -0.0233 0.0190 114. C 9 (S) 0.0019 -0.0011 -0.0245 0.0356 0.0759 -0.1111 0.0493 -0.0474 115. C 9 (S) 0.0034 -0.0011 0.0034 0.0092 0.0230 -0.0439 0.0466 -0.0141 116. C 9 (px) -0.0002 -0.0042 -0.0615 0.1422 0.1086 -0.2544 0.1269 -0.0895 117. C 9 (py) 0.0005 0.0006 0.0235 -0.0509 -0.0589 0.1164 -0.0245 0.0320 118. C 9 (pz) 0.0001 0.0008 -0.0146 0.0357 0.0181 -0.0806 0.0273 -0.0149 119. C 9 (px) -0.0005 -0.0032 -0.0107 0.0387 0.0088 -0.0941 0.0539 -0.0144 120. C 9 (py) -0.0002 0.0010 0.0028 -0.0125 0.0015 0.0432 -0.0311 0.0062 121. C 9 (pz) 0.0007 0.0020 -0.0100 0.0219 0.0201 -0.0238 0.0073 -0.0082 122. C 9 (d5) 0.0002 -0.0001 0.0024 -0.0040 -0.0039 0.0053 0.0002 0.0111 123. C 9 (d2) -0.0000 -0.0003 -0.0043 0.0077 0.0034 -0.0066 0.0066 0.0112 124. C 9 (d3) 0.0002 0.0002 0.0013 -0.0023 -0.0022 0.0045 0.0004 -0.0050 125. C 9 (d4) -0.0002 0.0005 -0.0048 0.0082 0.0064 -0.0060 0.0106 -0.0017 126. C 9 (d1) -0.0000 0.0005 0.0053 -0.0094 -0.0089 0.0094 0.0036 0.0060 127. H10 (S) 0.0015 -0.0012 0.0048 -0.0247 0.0054 0.0401 -0.0058 0.0279 128. H10 (S) 0.0000 0.0000 0.0042 -0.0116 -0.0160 0.0318 -0.0035 0.0529 129. H10 (px) -0.0001 -0.0001 -0.0009 0.0031 0.0025 -0.0066 0.0039 -0.0020 130. H10 (py) 0.0000 0.0000 0.0003 -0.0008 -0.0010 0.0033 -0.0008 0.0002 131. H10 (pz) 0.0001 -0.0001 0.0001 -0.0013 0.0019 -0.0011 0.0003 -0.0017 132. H11 (S) -0.0004 0.0033 0.0110 -0.0377 -0.0028 0.0294 -0.0227 0.0055 133. H11 (S) -0.0016 0.0022 0.0122 -0.0267 -0.0328 0.0307 -0.0020 0.0093 134. H11 (px) 0.0002 -0.0000 -0.0011 0.0019 0.0027 -0.0068 0.0032 -0.0022 135. H11 (py) -0.0000 0.0000 0.0005 -0.0020 0.0009 0.0027 -0.0029 0.0011 136. H11 (pz) 0.0000 -0.0000 -0.0000 0.0011 0.0000 -0.0020 0.0011 -0.0017 137. H12 (S) 0.0016 -0.0003 0.0084 -0.0276 -0.0131 0.0401 -0.0195 -0.0061 138. H12 (S) -0.0009 -0.0023 0.0071 -0.0170 -0.0150 0.0285 -0.0337 -0.0093 139. H12 (px) -0.0002 -0.0003 -0.0019 0.0038 0.0033 -0.0068 0.0029 -0.0033 140. H12 (py) -0.0001 0.0001 0.0005 0.0001 -0.0019 0.0024 -0.0013 0.0001 141. H12 (pz) -0.0000 0.0000 -0.0000 0.0008 -0.0001 -0.0029 0.0000 -0.0014 142. C13 (S) 0.0004 0.0017 0.0001 -0.0011 0.0070 -0.0013 -0.0024 -0.0014 143. C13 (S) -0.0015 -0.0027 -0.0006 0.0008 -0.0137 0.0024 0.0079 0.0008 144. C13 (S) 0.0027 -0.0014 -0.0005 0.0092 -0.0067 0.0049 0.0164 0.0236 145. C13 (px) -0.0030 0.0108 0.0004 -0.0054 0.0164 -0.0047 -0.0066 -0.0071 146. C13 (py) -0.0022 -0.0053 -0.0022 0.0061 0.0074 0.0068 0.0009 -0.0004 147. C13 (pz) 0.0013 -0.0029 -0.0008 0.0028 -0.0023 0.0021 -0.0001 0.0054 148. C13 (px) -0.0075 0.0050 0.0010 -0.0063 -0.0013 -0.0028 0.0058 -0.0133 149. C13 (py) 0.0054 -0.0042 0.0022 -0.0005 0.0013 -0.0030 -0.0021 0.0044 150. C13 (pz) -0.0019 -0.0007 -0.0011 0.0038 -0.0003 0.0040 0.0057 0.0030 151. C13 (d5) 0.0001 0.0004 -0.0001 -0.0001 -0.0004 0.0002 0.0009 -0.0011 152. C13 (d2) -0.0004 0.0001 0.0001 -0.0003 0.0001 -0.0002 -0.0008 0.0004 153. C13 (d3) -0.0001 -0.0001 -0.0002 0.0004 0.0011 0.0004 -0.0003 -0.0005 154. C13 (d4) -0.0003 -0.0000 -0.0002 0.0007 0.0011 0.0010 0.0010 0.0003 155. C13 (d1) 0.0004 0.0007 -0.0003 0.0004 0.0011 0.0010 0.0003 -0.0009 156. H14 (S) -0.0007 0.0024 0.0008 -0.0028 -0.0049 -0.0016 0.0053 -0.0058 157. H14 (S) 0.0021 0.0005 0.0001 -0.0004 0.0043 -0.0011 -0.0017 -0.0055 158. H14 (px) -0.0001 0.0003 0.0000 -0.0002 0.0002 -0.0001 -0.0002 -0.0001 159. H14 (py) 0.0000 -0.0002 -0.0002 0.0003 0.0003 0.0002 0.0001 -0.0001 160. H14 (pz) -0.0000 -0.0001 0.0001 -0.0002 -0.0004 -0.0001 -0.0001 -0.0001 161. H15 (S) -0.0024 0.0023 -0.0023 0.0025 0.0128 0.0035 -0.0033 -0.0026 162. H15 (S) 0.0050 0.0012 -0.0004 -0.0004 0.0113 -0.0024 -0.0114 0.0030 163. H15 (px) -0.0003 0.0002 -0.0001 0.0001 0.0008 0.0002 -0.0002 -0.0004 164. H15 (py) 0.0005 -0.0002 0.0001 -0.0000 -0.0004 -0.0001 0.0003 0.0002 165. H15 (pz) -0.0001 -0.0001 0.0001 0.0000 -0.0004 0.0001 0.0003 0.0002 166. H16 (S) 0.0007 0.0023 0.0021 -0.0056 -0.0138 -0.0060 0.0007 0.0038 167. H16 (S) 0.0008 -0.0004 0.0013 -0.0027 0.0010 -0.0040 -0.0113 0.0013 168. H16 (px) -0.0000 0.0003 0.0002 -0.0004 -0.0001 -0.0002 0.0002 0.0001 169. H16 (py) -0.0001 0.0001 -0.0001 0.0001 -0.0005 0.0002 0.0001 0.0001 170. H16 (pz) 0.0001 -0.0002 -0.0001 0.0002 0.0001 0.0000 -0.0001 0.0003 171. H17 (S) 0.0003 -0.0002 -0.0713 0.1467 0.0507 0.0484 0.0180 0.3575 172. H17 (S) 0.0007 0.0006 -0.0027 0.0117 -0.0150 0.0215 0.0106 0.1330 173. H17 (px) -0.0000 0.0005 0.0016 -0.0026 -0.0021 0.0074 -0.0016 -0.0016 174. H17 (py) -0.0000 0.0004 -0.0003 -0.0000 -0.0023 -0.0021 0.0101 -0.0007 175. H17 (pz) -0.0001 -0.0001 0.0118 -0.0175 -0.0111 -0.0030 -0.0002 -0.0164 176. H18 (S) 0.0028 0.0012 0.0024 -0.0097 0.0041 -0.0070 0.0035 -0.0142 177. H18 (S) 0.0029 0.0008 -0.0021 0.0005 0.0027 -0.0006 0.0017 0.0013 178. H18 (px) 0.0002 -0.0003 0.0002 0.0004 0.0000 0.0004 -0.0003 -0.0008 179. H18 (py) -0.0007 -0.0000 -0.0003 -0.0000 -0.0000 -0.0001 -0.0003 -0.0004 180. H18 (pz) 0.0006 0.0000 -0.0002 0.0010 -0.0004 0.0011 -0.0007 0.0014 AO 49 50 51 52 53 54 55 56 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0075 0.0107 0.0066 0.0039 0.0009 -0.0053 0.0075 0.0027 2. C 1 (S) 0.0087 -0.0276 -0.0230 -0.0071 -0.0011 0.0098 -0.0137 -0.0046 3. C 1 (S) 0.0114 -0.0210 -0.0032 -0.0045 -0.0022 0.0070 -0.0146 -0.0058 4. C 1 (px) 0.0338 0.0114 0.0075 0.0006 -0.0029 -0.0020 0.0055 -0.0100 5. C 1 (py) 0.0508 -0.1081 -0.0584 -0.0065 -0.0041 0.0131 -0.0114 -0.0099 6. C 1 (pz) 0.0097 -0.0457 -0.0087 -0.0085 0.0012 -0.0064 -0.0081 -0.0041 7. C 1 (px) -0.0147 -0.0126 -0.0122 0.0028 -0.0028 -0.0011 0.0010 -0.0029 8. C 1 (py) 0.0039 0.0164 0.0163 -0.0009 -0.0015 0.0052 -0.0056 -0.0016 9. C 1 (pz) -0.0064 0.0008 0.0030 -0.0045 0.0010 -0.0038 -0.0048 -0.0007 10. C 1 (d5) 0.0029 -0.0034 0.0023 0.0010 0.0004 0.0004 -0.0000 -0.0000 11. C 1 (d2) 0.0071 0.0035 0.0010 0.0002 0.0000 0.0003 -0.0001 0.0005 12. C 1 (d3) 0.0044 -0.0070 0.0016 0.0009 0.0003 0.0007 -0.0002 -0.0000 13. C 1 (d4) -0.0025 0.0195 0.0154 0.0005 0.0001 0.0003 -0.0001 -0.0006 14. C 1 (d1) 0.0047 -0.0001 0.0014 -0.0002 -0.0002 -0.0002 -0.0002 0.0014 15. C 2 (S) -0.0013 0.0037 0.0025 -0.0002 -0.0006 0.0001 0.0012 0.0004 16. C 2 (S) 0.0077 -0.0063 -0.0032 0.0002 0.0013 -0.0003 -0.0017 -0.0001 17. C 2 (S) 0.0211 -0.0001 0.0014 0.0006 0.0003 -0.0037 -0.0080 0.0027 18. C 2 (px) -0.0015 0.0052 0.0089 0.0006 -0.0020 0.0004 0.0001 -0.0011 19. C 2 (py) -0.0073 -0.0043 -0.0023 -0.0001 0.0009 -0.0020 -0.0048 -0.0017 20. C 2 (pz) 0.0160 -0.0213 -0.0024 0.0013 -0.0010 0.0007 0.0021 -0.0004 21. C 2 (px) -0.0165 0.0025 -0.0031 0.0018 -0.0026 -0.0001 -0.0019 -0.0009 22. C 2 (py) 0.0025 -0.0047 0.0071 0.0011 0.0004 -0.0024 -0.0041 -0.0005 23. C 2 (pz) 0.0031 -0.0071 -0.0002 0.0009 -0.0005 0.0010 0.0029 -0.0012 24. C 2 (d5) -0.0018 -0.0011 0.0009 0.0005 -0.0000 0.0000 0.0000 0.0000 25. C 2 (d2) -0.0026 0.0004 0.0005 0.0000 0.0001 0.0002 0.0001 -0.0001 26. C 2 (d3) -0.0001 -0.0024 -0.0010 -0.0000 0.0002 0.0003 -0.0001 0.0002 27. C 2 (d4) 0.0019 0.0041 0.0029 0.0000 -0.0001 0.0001 0.0002 -0.0005 28. C 2 (d1) 0.0009 0.0005 -0.0012 0.0000 0.0001 -0.0002 -0.0005 0.0005 29. C 3 (S) 0.0245 -0.0034 0.0021 -0.0002 -0.0013 -0.0009 -0.0011 0.0023 30. C 3 (S) -0.0397 0.0021 -0.0035 -0.0003 0.0032 0.0025 0.0040 -0.0053 31. C 3 (S) -0.0470 -0.0048 -0.0074 0.0009 0.0037 0.0031 0.0024 -0.0066 32. C 3 (px) 0.0177 0.0181 -0.0147 0.0015 -0.0031 -0.0070 -0.0141 0.0082 33. C 3 (py) -0.0152 0.0034 0.0030 0.0010 0.0023 0.0037 0.0008 -0.0014 34. C 3 (pz) 0.0065 -0.0157 -0.0185 -0.0060 0.0032 0.0022 -0.0003 0.0022 35. C 3 (px) 0.0198 0.0022 -0.0085 -0.0022 -0.0012 -0.0006 0.0006 0.0027 36. C 3 (py) 0.0101 -0.0053 0.0043 0.0003 0.0011 -0.0005 -0.0047 0.0007 37. C 3 (pz) -0.0049 -0.0075 -0.0165 -0.0034 0.0016 0.0021 0.0005 0.0007 38. C 3 (d5) 0.0027 0.0009 0.0005 -0.0001 0.0003 -0.0001 -0.0007 0.0003 39. C 3 (d2) -0.0078 -0.0045 -0.0005 0.0025 -0.0011 -0.0009 -0.0001 -0.0017 40. C 3 (d3) -0.0015 0.0004 -0.0005 -0.0002 -0.0000 0.0002 0.0005 0.0001 41. C 3 (d4) -0.0013 -0.0006 0.0014 -0.0004 -0.0007 0.0005 0.0024 0.0003 42. C 3 (d1) 0.0051 0.0012 -0.0051 0.0001 -0.0019 -0.0011 0.0011 0.0010 43. C 4 (S) 0.0054 0.0206 0.0173 0.0047 0.0010 0.0006 -0.0004 -0.0002 44. C 4 (S) -0.0142 -0.0209 -0.0176 -0.0055 -0.0016 -0.0015 0.0012 0.0008 45. C 4 (S) -0.0181 -0.0834 -0.0798 -0.0061 0.0016 0.0006 0.0031 -0.0039 46. C 4 (px) 0.1796 -0.0408 0.0237 -0.0022 -0.0157 -0.0039 -0.0022 0.0203 47. C 4 (py) -0.0395 0.1540 0.0332 -0.0012 -0.0023 -0.0147 0.0165 0.0144 48. C 4 (pz) 0.0268 0.0190 0.1705 0.0189 0.0109 -0.0010 0.0001 -0.0022 49. C 4 (px) 0.1081 -0.0248 0.0162 -0.0010 -0.0045 0.0001 -0.0024 0.0086 50. C 4 (py) -0.0248 0.0868 0.0283 -0.0016 0.0014 -0.0038 0.0031 0.0038 51. C 4 (pz) 0.0162 0.0283 0.0846 0.0061 0.0037 0.0004 -0.0004 0.0011 52. C 4 (d5) -0.0010 -0.0016 0.0061 0.0030 0.0005 -0.0004 -0.0002 -0.0009 53. C 4 (d2) -0.0045 0.0014 0.0037 0.0005 0.0028 0.0006 -0.0005 -0.0010 54. C 4 (d3) 0.0001 -0.0038 0.0004 -0.0004 0.0006 0.0018 -0.0003 -0.0010 55. C 4 (d4) -0.0024 0.0031 -0.0004 -0.0002 -0.0005 -0.0003 0.0034 0.0007 56. C 4 (d1) 0.0086 0.0038 0.0011 -0.0009 -0.0010 -0.0010 0.0007 0.0040 57. O 5 (S) 0.0053 -0.0071 -0.0071 0.0023 0.0045 0.0046 0.0011 -0.0078 58. O 5 (S) 0.0016 0.0158 0.0048 -0.0051 -0.0096 -0.0091 -0.0020 0.0172 59. O 5 (S) -0.0017 0.0205 0.0166 -0.0037 -0.0116 -0.0110 -0.0043 0.0196 60. O 5 (px) -0.0629 -0.0396 0.0338 0.0031 0.0156 0.0182 0.0115 -0.0229 61. O 5 (py) -0.0472 -0.0089 0.0419 0.0030 0.0238 0.0075 -0.0334 -0.0089 62. O 5 (pz) 0.0865 0.0568 0.0080 -0.0320 0.0127 0.0115 0.0053 0.0222 63. O 5 (px) -0.0254 -0.0167 0.0084 -0.0006 0.0079 0.0099 0.0079 -0.0108 64. O 5 (py) -0.0218 -0.0144 0.0208 0.0007 0.0155 0.0053 -0.0227 -0.0046 65. O 5 (pz) 0.0514 0.0372 0.0026 -0.0220 0.0095 0.0087 0.0033 0.0138 66. O 5 (d5) 0.0017 0.0009 0.0031 0.0000 0.0006 0.0002 -0.0006 0.0003 67. O 5 (d2) -0.0002 -0.0015 -0.0016 -0.0004 0.0004 0.0005 0.0000 -0.0002 68. O 5 (d3) -0.0044 -0.0014 -0.0011 0.0008 -0.0000 -0.0001 -0.0005 -0.0009 69. O 5 (d4) -0.0050 0.0023 0.0012 0.0000 0.0009 0.0002 -0.0003 -0.0004 70. O 5 (d1) 0.0019 0.0005 -0.0020 -0.0003 -0.0004 -0.0005 -0.0007 0.0008 71. O 6 (S) -0.0002 -0.0021 0.0000 0.0000 0.0003 0.0002 -0.0004 -0.0004 72. O 6 (S) 0.0083 0.0026 -0.0004 -0.0004 -0.0007 -0.0004 0.0007 0.0008 73. O 6 (S) 0.0121 -0.0005 0.0033 -0.0011 -0.0012 0.0002 0.0037 0.0007 74. O 6 (px) -0.0014 -0.0181 0.0084 -0.0013 0.0008 0.0027 0.0062 -0.0021 75. O 6 (py) 0.0172 -0.0201 -0.0032 0.0017 -0.0010 -0.0017 -0.0000 -0.0030 76. O 6 (pz) -0.0355 -0.0148 -0.0190 0.0078 -0.0051 -0.0039 0.0020 -0.0031 77. O 6 (px) -0.0068 -0.0113 0.0069 0.0000 0.0010 0.0019 0.0032 -0.0021 78. O 6 (py) 0.0102 -0.0109 -0.0044 0.0014 -0.0012 -0.0017 -0.0003 -0.0017 79. O 6 (pz) -0.0247 -0.0096 -0.0088 0.0064 -0.0040 -0.0031 0.0019 -0.0026 80. O 6 (d5) 0.0002 -0.0009 -0.0003 -0.0000 -0.0000 0.0000 0.0001 -0.0000 81. O 6 (d2) 0.0009 0.0002 0.0008 -0.0001 0.0000 0.0000 0.0000 0.0000 82. O 6 (d3) 0.0010 0.0002 0.0006 -0.0001 0.0000 0.0001 0.0001 -0.0000 83. O 6 (d4) 0.0000 -0.0001 -0.0001 0.0000 -0.0000 0.0000 0.0002 -0.0001 84. O 6 (d1) -0.0009 0.0012 0.0000 0.0001 -0.0000 -0.0001 -0.0002 0.0001 85. O 7 (S) -0.0036 0.0048 0.0001 0.0001 0.0006 -0.0002 0.0007 0.0014 86. O 7 (S) -0.0076 -0.0019 0.0029 0.0002 -0.0006 -0.0001 -0.0010 -0.0015 87. O 7 (S) -0.0160 0.0069 0.0096 0.0001 0.0002 -0.0001 0.0003 0.0006 88. O 7 (px) -0.0043 -0.0721 -0.0414 0.0003 0.0018 0.0014 -0.0016 0.0082 89. O 7 (py) -0.0058 0.0668 0.0368 -0.0005 0.0013 0.0031 0.0018 -0.0044 90. O 7 (pz) 0.0392 0.0314 -0.0084 -0.0049 0.0006 -0.0049 -0.0012 -0.0006 91. O 7 (px) -0.0048 -0.0546 -0.0294 0.0009 0.0001 0.0008 -0.0015 0.0028 92. O 7 (py) -0.0103 0.0475 0.0236 -0.0001 0.0009 0.0016 0.0029 -0.0029 93. O 7 (pz) 0.0253 0.0232 -0.0072 -0.0027 0.0001 -0.0030 -0.0005 -0.0007 94. O 7 (d5) 0.0003 -0.0008 -0.0004 0.0000 0.0000 -0.0001 -0.0000 0.0002 95. O 7 (d2) -0.0004 -0.0004 -0.0003 0.0003 -0.0000 0.0002 0.0002 0.0002 96. O 7 (d3) 0.0014 0.0006 -0.0001 -0.0002 0.0001 -0.0001 -0.0001 -0.0001 97. O 7 (d4) 0.0001 0.0002 0.0002 -0.0000 0.0000 -0.0001 -0.0000 0.0001 98. O 7 (d1) -0.0014 -0.0006 -0.0004 0.0002 0.0002 -0.0003 0.0001 0.0005 99. O 8 (S) -0.0075 0.0032 -0.0023 -0.0003 0.0000 -0.0005 0.0014 -0.0019 100. O 8 (S) 0.0265 -0.0074 0.0058 0.0005 -0.0003 0.0003 -0.0015 0.0020 101. O 8 (S) 0.0341 -0.0110 0.0060 0.0012 -0.0024 -0.0006 -0.0000 -0.0011 102. O 8 (px) -0.0325 -0.0265 -0.0460 0.0021 0.0034 0.0001 0.0010 0.0065 103. O 8 (py) -0.0229 0.1173 0.0860 0.0037 0.0000 0.0059 -0.0041 0.0082 104. O 8 (pz) -0.0571 0.0270 0.0097 -0.0100 0.0009 -0.0102 -0.0032 0.0044 105. O 8 (px) -0.0181 -0.0240 -0.0342 0.0008 0.0023 0.0004 0.0006 0.0029 106. O 8 (py) -0.0129 0.0790 0.0582 0.0028 -0.0004 0.0028 -0.0012 0.0048 107. O 8 (pz) -0.0382 0.0184 0.0051 -0.0062 -0.0001 -0.0065 -0.0009 0.0027 108. O 8 (d5) 0.0005 -0.0013 -0.0003 -0.0002 -0.0000 -0.0003 -0.0000 -0.0002 109. O 8 (d2) -0.0019 0.0005 0.0001 -0.0003 0.0001 -0.0004 -0.0002 0.0002 110. O 8 (d3) -0.0017 0.0009 0.0007 -0.0003 0.0001 -0.0002 -0.0003 0.0002 111. O 8 (d4) -0.0008 -0.0007 -0.0015 0.0001 0.0001 -0.0003 0.0003 -0.0000 112. O 8 (d1) -0.0015 0.0025 0.0010 0.0002 0.0001 0.0003 -0.0002 0.0004 113. C 9 (S) 0.0290 -0.0081 0.0147 0.0045 -0.0042 0.0012 -0.0058 0.0058 114. C 9 (S) -0.0706 0.0244 -0.0337 -0.0072 0.0069 -0.0018 0.0101 -0.0096 115. C 9 (S) -0.0180 0.0220 -0.0078 -0.0051 0.0048 -0.0002 0.0081 -0.0038 116. C 9 (px) -0.1088 0.0603 -0.0422 -0.0004 0.0093 -0.0018 -0.0012 -0.0125 117. C 9 (py) 0.0517 0.0146 0.0183 0.0001 -0.0037 0.0004 -0.0153 -0.0135 118. C 9 (pz) -0.0608 0.0159 0.0067 -0.0127 -0.0156 0.0063 0.0035 -0.0037 119. C 9 (px) -0.0340 0.0283 -0.0019 0.0013 0.0037 -0.0009 -0.0016 -0.0046 120. C 9 (py) 0.0135 -0.0087 -0.0029 0.0005 -0.0017 -0.0003 -0.0063 -0.0067 121. C 9 (pz) -0.0188 0.0001 -0.0013 -0.0048 -0.0076 0.0025 0.0025 -0.0017 122. C 9 (d5) 0.0034 -0.0001 0.0040 0.0010 0.0008 -0.0003 0.0000 0.0001 123. C 9 (d2) -0.0025 0.0029 0.0042 0.0006 0.0007 -0.0002 0.0000 -0.0003 124. C 9 (d3) 0.0020 0.0009 -0.0015 -0.0003 -0.0003 0.0001 -0.0003 -0.0002 125. C 9 (d4) -0.0029 0.0028 -0.0012 -0.0000 0.0001 -0.0005 0.0008 0.0006 126. C 9 (d1) 0.0037 0.0010 0.0032 0.0002 -0.0004 -0.0002 0.0005 0.0009 127. H10 (S) 0.0291 -0.0044 -0.0059 0.0093 0.0165 -0.0063 0.0021 -0.0010 128. H10 (S) 0.0215 -0.0035 0.0158 0.0077 0.0050 -0.0030 -0.0003 0.0000 129. H10 (px) -0.0029 0.0017 -0.0013 0.0002 0.0004 -0.0002 -0.0001 -0.0004 130. H10 (py) 0.0014 0.0004 0.0002 -0.0001 -0.0002 -0.0000 -0.0005 -0.0004 131. H10 (pz) -0.0009 0.0002 -0.0019 0.0001 0.0008 -0.0003 0.0004 -0.0004 132. H11 (S) -0.0088 -0.0237 0.0018 -0.0079 -0.0066 0.0011 0.0144 0.0102 133. H11 (S) 0.0069 -0.0050 0.0103 -0.0020 -0.0045 -0.0006 0.0037 0.0055 134. H11 (px) -0.0044 0.0010 -0.0010 -0.0006 0.0000 -0.0000 0.0010 0.0001 135. H11 (py) -0.0001 -0.0012 -0.0001 -0.0004 -0.0003 0.0001 0.0002 -0.0002 136. H11 (pz) -0.0011 0.0009 -0.0002 -0.0002 -0.0004 0.0002 -0.0003 -0.0002 137. H12 (S) 0.0008 0.0159 -0.0004 -0.0081 -0.0053 0.0027 -0.0073 -0.0162 138. H12 (S) 0.0118 -0.0019 0.0007 -0.0034 -0.0025 0.0025 -0.0063 -0.0050 139. H12 (px) -0.0029 0.0018 -0.0015 -0.0002 0.0003 -0.0000 -0.0003 -0.0005 140. H12 (py) 0.0028 -0.0014 0.0004 0.0006 0.0001 -0.0001 -0.0002 0.0009 141. H12 (pz) -0.0015 -0.0004 -0.0000 -0.0002 -0.0005 0.0002 0.0002 0.0003 142. C13 (S) -0.0042 -0.0008 -0.0031 0.0001 0.0000 -0.0002 -0.0002 0.0004 143. C13 (S) 0.0148 0.0027 0.0058 -0.0002 -0.0006 0.0001 0.0006 -0.0005 144. C13 (S) 0.0194 0.0090 0.0144 -0.0010 0.0011 0.0006 0.0027 -0.0009 145. C13 (px) -0.0001 -0.0136 -0.0087 0.0000 0.0008 -0.0005 -0.0011 0.0011 146. C13 (py) 0.0009 0.0039 -0.0021 -0.0000 -0.0003 0.0003 0.0004 0.0005 147. C13 (pz) -0.0070 0.0010 0.0061 -0.0002 -0.0001 0.0006 0.0001 -0.0000 148. C13 (px) -0.0020 -0.0002 -0.0064 0.0002 -0.0002 -0.0008 -0.0015 0.0009 149. C13 (py) 0.0023 0.0039 0.0021 -0.0006 0.0008 0.0008 0.0006 0.0002 150. C13 (pz) -0.0005 0.0023 0.0041 -0.0006 0.0001 0.0002 0.0006 0.0001 151. C13 (d5) 0.0007 -0.0002 -0.0003 0.0000 -0.0001 -0.0000 0.0001 0.0000 152. C13 (d2) -0.0008 0.0004 -0.0002 -0.0001 0.0001 -0.0000 -0.0001 -0.0000 153. C13 (d3) 0.0001 -0.0008 -0.0004 0.0001 -0.0000 0.0000 0.0001 0.0000 154. C13 (d4) 0.0006 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0002 0.0000 155. C13 (d1) 0.0003 -0.0005 -0.0006 -0.0000 -0.0001 0.0000 0.0002 0.0001 156. H14 (S) 0.0138 -0.0012 -0.0025 0.0003 -0.0003 -0.0004 0.0005 -0.0002 157. H14 (S) 0.0042 -0.0045 -0.0015 -0.0004 0.0003 0.0005 0.0004 0.0002 158. H14 (px) 0.0000 -0.0002 -0.0002 -0.0000 0.0000 -0.0000 -0.0000 0.0000 159. H14 (py) 0.0001 0.0002 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 160. H14 (pz) 0.0010 -0.0002 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 161. H15 (S) 0.0047 -0.0074 -0.0034 -0.0002 0.0001 0.0002 -0.0001 0.0009 162. H15 (S) -0.0034 -0.0096 -0.0031 0.0005 -0.0000 0.0003 0.0006 -0.0001 163. H15 (px) -0.0004 -0.0002 -0.0004 -0.0000 0.0000 -0.0000 -0.0001 0.0000 164. H15 (py) -0.0005 0.0006 -0.0000 0.0000 -0.0000 0.0000 0.0001 -0.0000 165. H15 (pz) -0.0005 0.0005 0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0000 166. H16 (S) 0.0035 -0.0018 0.0064 -0.0002 0.0003 -0.0002 -0.0007 -0.0006 167. H16 (S) 0.0005 -0.0047 0.0004 -0.0003 0.0005 -0.0000 -0.0014 -0.0001 168. H16 (px) -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 169. H16 (py) 0.0008 -0.0004 0.0004 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 170. H16 (pz) -0.0007 0.0003 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 171. H17 (S) 0.0270 -0.0016 0.1347 0.0183 0.0068 -0.0037 0.0008 -0.0010 172. H17 (S) 0.0089 -0.0005 0.0486 0.0111 0.0024 -0.0029 0.0002 -0.0006 173. H17 (px) 0.0028 -0.0009 -0.0005 -0.0001 -0.0004 -0.0001 -0.0001 0.0004 174. H17 (py) -0.0015 0.0041 0.0004 -0.0001 -0.0001 -0.0004 0.0005 0.0004 175. H17 (pz) -0.0015 0.0009 -0.0058 -0.0003 -0.0001 0.0002 -0.0001 -0.0002 176. H18 (S) 0.0145 -0.0243 -0.0016 0.0021 -0.0003 0.0006 0.0007 -0.0002 177. H18 (S) 0.0005 -0.0086 0.0029 0.0014 -0.0000 0.0001 0.0002 0.0003 178. H18 (px) 0.0005 -0.0001 -0.0001 -0.0001 -0.0001 0.0000 0.0001 -0.0001 179. H18 (py) 0.0002 -0.0002 -0.0001 -0.0000 0.0001 -0.0000 -0.0002 0.0000 180. H18 (pz) -0.0011 0.0012 0.0005 -0.0000 -0.0000 -0.0000 0.0000 0.0000 AO 57 58 59 60 61 62 63 64 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0008 0.0011 0.0022 -0.0048 -0.0191 -0.0039 -0.0039 -0.0166 2. C 1 (S) 0.0024 -0.0056 -0.0058 0.0147 0.0503 0.0292 0.0110 0.0407 3. C 1 (S) -0.0208 0.0330 0.0477 0.0075 0.0997 -0.0053 -0.0016 0.0695 4. C 1 (px) 0.0014 -0.0040 -0.0074 0.0060 -0.0040 0.0002 0.0067 -0.0053 5. C 1 (py) 0.0043 -0.0114 -0.0216 0.0198 0.0738 0.0236 0.0152 0.0646 6. C 1 (pz) -0.0021 0.0033 0.0133 0.0003 0.0355 -0.0054 -0.0052 0.0245 7. C 1 (px) -0.0001 0.0001 0.0007 -0.0029 -0.0248 -0.0719 -0.0031 -0.0172 8. C 1 (py) -0.0103 0.0144 0.0250 0.0056 0.0308 -0.0002 0.0007 0.0181 9. C 1 (pz) -0.0027 0.0070 0.0152 -0.0102 0.0208 0.0011 -0.0088 0.0119 10. C 1 (d5) 0.0010 -0.0014 -0.0015 0.0033 0.0066 -0.0025 0.0018 0.0050 11. C 1 (d2) -0.0005 0.0003 0.0014 -0.0031 0.0006 0.0032 0.0005 0.0011 12. C 1 (d3) 0.0001 -0.0003 -0.0012 0.0023 0.0060 -0.0013 0.0016 0.0053 13. C 1 (d4) 0.0006 -0.0007 0.0034 0.0030 0.0024 -0.0033 -0.0006 -0.0021 14. C 1 (d1) -0.0007 0.0013 0.0013 -0.0059 -0.0054 0.0045 -0.0028 -0.0035 15. C 2 (S) -0.0023 0.0052 0.0085 0.0160 -0.0164 0.0054 0.0127 -0.0099 16. C 2 (S) 0.0058 -0.0107 -0.0210 -0.0284 0.0340 -0.0111 -0.0212 0.0260 17. C 2 (S) -0.0077 0.0066 -0.0112 -0.1418 0.1124 -0.0326 -0.0981 0.0748 18. C 2 (px) -0.0058 0.0130 0.0238 0.0246 -0.0241 0.0126 0.0157 -0.0253 19. C 2 (py) 0.0097 -0.0236 -0.0461 -0.0818 0.0747 -0.0240 -0.0659 0.0629 20. C 2 (pz) -0.0030 0.0097 0.0115 0.0255 -0.0305 -0.0138 0.0170 -0.0191 21. C 2 (px) 0.0036 0.0076 0.0160 -0.0043 -0.0058 -0.0392 -0.0048 -0.0103 22. C 2 (py) -0.0048 0.0019 -0.0069 -0.0721 0.0668 -0.0314 -0.0546 0.0475 23. C 2 (pz) 0.0001 0.0029 0.0096 0.0414 -0.0368 -0.0084 0.0294 -0.0236 24. C 2 (d5) 0.0001 0.0002 0.0001 -0.0003 0.0005 -0.0049 -0.0009 0.0001 25. C 2 (d2) -0.0006 0.0006 -0.0002 0.0018 0.0013 -0.0006 0.0001 0.0009 26. C 2 (d3) 0.0001 0.0001 0.0001 0.0014 0.0031 0.0049 0.0008 0.0016 27. C 2 (d4) 0.0007 -0.0010 0.0003 0.0016 -0.0018 -0.0012 0.0015 -0.0029 28. C 2 (d1) 0.0014 -0.0015 0.0006 -0.0082 0.0044 -0.0006 -0.0028 0.0029 29. C 3 (S) 0.0084 -0.0119 -0.0085 -0.0681 0.0257 -0.0046 -0.0397 0.0141 30. C 3 (S) -0.0091 0.0134 -0.0246 0.1505 -0.0555 0.0135 0.0717 -0.0274 31. C 3 (S) 0.0193 -0.0160 -0.0344 0.1194 -0.0074 -0.0202 0.0547 0.0014 32. C 3 (px) 0.0359 -0.0750 -0.0455 -0.3089 0.1293 -0.0178 -0.1485 0.0919 33. C 3 (py) -0.0136 0.0309 0.0294 0.1125 -0.0076 0.0513 0.0677 -0.0199 34. C 3 (pz) 0.0029 -0.0061 -0.0116 -0.0014 0.0540 0.1330 -0.0029 0.0380 35. C 3 (px) -0.0097 -0.0000 0.0125 -0.0303 -0.0212 0.0355 -0.0026 -0.0107 36. C 3 (py) -0.0145 0.0284 0.0299 -0.0395 0.0786 0.0026 -0.0305 0.0463 37. C 3 (pz) 0.0066 -0.0115 -0.0161 0.0232 0.0085 0.0751 0.0157 0.0068 38. C 3 (d5) 0.0040 -0.0092 -0.0109 -0.0146 0.0080 0.0044 -0.0075 0.0060 39. C 3 (d2) -0.0026 0.0049 0.0086 -0.0009 -0.0058 -0.0556 -0.0046 -0.0062 40. C 3 (d3) -0.0025 0.0042 0.0077 0.0082 -0.0040 0.0051 0.0060 -0.0033 41. C 3 (d4) -0.0108 0.0217 0.0300 0.0374 -0.0311 0.0035 0.0245 -0.0202 42. C 3 (d1) 0.0097 -0.0195 -0.0231 -0.0263 -0.0388 -0.0078 -0.0110 -0.0261 43. C 4 (S) 0.0039 -0.0045 0.0068 0.0360 0.0400 -0.0220 0.0071 0.0234 44. C 4 (S) -0.0065 0.0024 -0.0212 -0.0760 -0.0884 0.0522 -0.0191 -0.0523 45. C 4 (S) 0.0454 -0.0684 -0.1090 -0.0329 -0.0575 0.0508 0.0072 -0.0233 46. C 4 (px) -0.0256 0.0546 0.0563 -0.1563 -0.1694 0.0935 -0.0737 -0.0961 47. C 4 (py) -0.0195 0.0416 0.0383 -0.1340 -0.1454 0.0826 -0.0578 -0.1110 48. C 4 (pz) 0.0126 -0.0295 -0.0111 0.0835 0.0876 -0.0567 0.0249 0.0456 49. C 4 (px) 0.0053 0.0016 -0.0017 -0.0629 -0.0472 0.0865 -0.0254 -0.0218 50. C 4 (py) -0.0071 0.0158 0.0205 -0.0396 -0.0089 0.0568 -0.0167 -0.0144 51. C 4 (pz) -0.0071 0.0048 0.0166 0.0338 0.0419 0.0080 0.0084 0.0208 52. C 4 (d5) 0.0023 -0.0051 -0.0037 0.0031 0.0030 -0.0320 -0.0006 0.0007 53. C 4 (d2) 0.0045 -0.0096 -0.0116 0.0156 0.0238 0.0127 0.0079 0.0155 54. C 4 (d3) 0.0046 -0.0091 -0.0110 0.0182 0.0075 0.0115 0.0099 0.0053 55. C 4 (d4) 0.0011 -0.0020 -0.0043 0.0115 -0.0334 0.0053 0.0079 -0.0227 56. C 4 (d1) -0.0078 0.0172 0.0196 -0.0229 -0.0089 0.0222 -0.0108 -0.0046 57. O 5 (S) 2.0867 -0.1646 -0.2741 0.0107 -0.0342 0.0154 0.0130 -0.0177 58. O 5 (S) -0.1646 0.4512 0.5100 -0.0239 0.0799 -0.0304 -0.0344 0.0611 59. O 5 (S) -0.2741 0.5100 0.6054 -0.0510 0.1284 -0.0796 -0.0513 0.0908 60. O 5 (px) 0.0107 -0.0239 -0.0510 0.5395 -0.0334 0.0423 0.2780 -0.0298 61. O 5 (py) -0.0342 0.0799 0.1284 -0.0334 0.6957 0.0411 -0.0564 0.4640 62. O 5 (pz) 0.0154 -0.0304 -0.0796 0.0423 0.0411 0.7374 0.0666 0.0468 63. O 5 (px) 0.0130 -0.0344 -0.0513 0.2780 -0.0564 0.0666 0.1548 -0.0399 64. O 5 (py) -0.0177 0.0611 0.0908 -0.0298 0.4640 0.0468 -0.0399 0.3136 65. O 5 (pz) 0.0087 -0.0240 -0.0586 0.0437 0.0398 0.4994 0.0525 0.0396 66. O 5 (d5) 0.0017 -0.0027 -0.0016 -0.0039 0.0137 0.0083 -0.0021 0.0092 67. O 5 (d2) 0.0013 -0.0025 -0.0036 0.0084 0.0032 0.0095 0.0046 0.0024 68. O 5 (d3) 0.0003 0.0002 0.0021 0.0003 0.0077 -0.0200 -0.0013 0.0045 69. O 5 (d4) -0.0028 0.0061 0.0064 0.0081 0.0146 0.0031 0.0033 0.0093 70. O 5 (d1) -0.0013 0.0029 0.0043 -0.0187 0.0055 0.0015 -0.0093 0.0039 71. O 6 (S) -0.0023 0.0048 0.0020 0.0082 0.0081 -0.0028 0.0019 0.0062 72. O 6 (S) 0.0029 -0.0088 0.0032 -0.0193 -0.0126 0.0049 -0.0053 -0.0144 73. O 6 (S) 0.0066 -0.0117 0.0015 0.0020 -0.0405 0.0102 0.0051 -0.0346 74. O 6 (px) -0.0296 0.0647 0.1379 0.1010 0.0003 -0.0140 0.0697 0.0013 75. O 6 (py) 0.0130 -0.0269 -0.0795 -0.0456 0.0010 -0.0539 -0.0649 -0.0132 76. O 6 (pz) -0.0041 0.0060 0.0332 -0.0072 -0.0656 -0.1372 -0.0024 -0.0563 77. O 6 (px) -0.0189 0.0446 0.0948 0.0716 0.0140 -0.0191 0.0483 0.0089 78. O 6 (py) 0.0110 -0.0249 -0.0613 -0.0434 -0.0075 -0.0419 -0.0489 -0.0134 79. O 6 (pz) -0.0038 0.0069 0.0273 -0.0032 -0.0543 -0.1180 -0.0022 -0.0457 80. O 6 (d5) 0.0000 0.0002 0.0008 0.0005 -0.0006 -0.0004 0.0000 -0.0007 81. O 6 (d2) -0.0000 0.0004 0.0006 0.0003 0.0003 -0.0004 0.0002 0.0005 82. O 6 (d3) -0.0001 0.0002 -0.0010 0.0019 -0.0014 0.0010 0.0006 -0.0009 83. O 6 (d4) -0.0004 -0.0001 -0.0032 0.0032 -0.0036 0.0010 0.0006 -0.0029 84. O 6 (d1) 0.0002 -0.0009 -0.0013 -0.0014 -0.0004 0.0002 -0.0000 0.0001 85. O 7 (S) 0.0003 -0.0014 0.0008 0.0006 -0.0006 -0.0017 0.0016 -0.0014 86. O 7 (S) -0.0014 0.0035 0.0039 -0.0024 0.0023 0.0018 -0.0043 0.0016 87. O 7 (S) 0.0008 0.0039 0.0069 0.0040 -0.0065 0.0236 -0.0011 -0.0057 88. O 7 (px) -0.0006 0.0024 -0.0040 -0.0028 0.0118 0.0079 0.0018 0.0176 89. O 7 (py) 0.0006 -0.0023 0.0065 0.0118 0.0322 0.0146 0.0088 0.0076 90. O 7 (pz) -0.0017 0.0018 0.0236 -0.0079 -0.0146 -0.0047 0.0174 -0.0087 91. O 7 (px) -0.0016 0.0043 0.0011 0.0018 0.0088 -0.0174 0.0014 0.0125 92. O 7 (py) 0.0014 -0.0016 0.0057 0.0176 0.0076 0.0087 0.0125 -0.0059 93. O 7 (pz) -0.0008 0.0009 0.0154 -0.0067 -0.0106 -0.0089 0.0111 -0.0064 94. O 7 (d5) -0.0001 0.0004 0.0009 0.0001 -0.0004 -0.0009 0.0002 -0.0001 95. O 7 (d2) -0.0001 0.0002 -0.0002 0.0009 -0.0010 0.0001 0.0006 -0.0006 96. O 7 (d3) 0.0000 -0.0000 0.0005 -0.0001 0.0008 0.0001 0.0005 0.0006 97. O 7 (d4) -0.0003 0.0008 0.0013 0.0010 -0.0009 0.0012 0.0008 -0.0007 98. O 7 (d1) -0.0000 0.0002 0.0000 -0.0013 -0.0002 -0.0014 -0.0010 -0.0001 99. O 8 (S) 0.0001 -0.0004 0.0008 0.0017 0.0047 0.0008 -0.0001 0.0026 100. O 8 (S) -0.0005 0.0009 -0.0020 -0.0031 -0.0093 0.0006 0.0002 -0.0060 101. O 8 (S) 0.0020 -0.0032 -0.0058 -0.0041 -0.0265 -0.0267 -0.0002 -0.0193 102. O 8 (px) 0.0014 -0.0004 -0.0125 0.0015 0.0079 0.0012 0.0101 0.0167 103. O 8 (py) -0.0036 0.0067 0.0310 -0.0164 -0.0367 -0.0019 -0.0166 -0.0394 104. O 8 (pz) -0.0040 0.0091 0.0189 -0.0167 -0.0499 0.0113 -0.0217 -0.0452 105. O 8 (px) 0.0016 -0.0020 -0.0106 0.0050 0.0136 0.0045 0.0094 0.0173 106. O 8 (py) -0.0001 0.0014 0.0168 -0.0133 -0.0337 -0.0048 -0.0121 -0.0329 107. O 8 (pz) -0.0026 0.0054 0.0108 -0.0104 -0.0425 0.0049 -0.0139 -0.0366 108. O 8 (d5) -0.0002 0.0002 0.0004 -0.0003 0.0000 -0.0002 -0.0004 -0.0001 109. O 8 (d2) -0.0001 0.0003 0.0006 -0.0004 -0.0011 -0.0001 -0.0005 -0.0010 110. O 8 (d3) -0.0002 0.0004 0.0011 -0.0006 -0.0008 0.0003 -0.0007 -0.0009 111. O 8 (d4) 0.0001 -0.0002 -0.0008 0.0004 -0.0004 -0.0007 0.0005 -0.0001 112. O 8 (d1) 0.0001 0.0000 0.0002 -0.0001 -0.0008 -0.0000 0.0000 -0.0006 113. C 9 (S) -0.0035 0.0076 0.0129 -0.0129 0.0029 -0.0045 -0.0117 0.0032 114. C 9 (S) 0.0078 -0.0174 -0.0293 0.0301 -0.0086 0.0128 0.0223 -0.0084 115. C 9 (S) 0.0061 -0.0164 -0.0276 0.0398 -0.0298 0.0611 0.0291 -0.0210 116. C 9 (px) 0.0154 -0.0368 -0.0668 0.0561 0.0013 0.0088 0.0451 -0.0084 117. C 9 (py) 0.0040 -0.0090 -0.0216 0.0036 -0.0024 -0.0152 0.0032 -0.0012 118. C 9 (pz) -0.0022 0.0035 0.0183 -0.0021 -0.0111 -0.0077 -0.0047 -0.0134 119. C 9 (px) -0.0001 -0.0036 -0.0106 0.0248 0.0152 -0.0060 0.0152 0.0049 120. C 9 (py) 0.0011 -0.0032 -0.0092 0.0034 -0.0009 -0.0348 0.0008 0.0004 121. C 9 (pz) 0.0031 -0.0041 0.0007 -0.0033 -0.0267 -0.0136 -0.0013 -0.0196 122. C 9 (d5) 0.0006 -0.0012 -0.0012 0.0028 0.0013 -0.0016 0.0012 0.0008 123. C 9 (d2) 0.0006 -0.0015 -0.0019 0.0019 0.0021 -0.0009 0.0012 0.0007 124. C 9 (d3) -0.0001 -0.0001 -0.0011 0.0002 -0.0049 0.0031 0.0006 -0.0030 125. C 9 (d4) -0.0011 0.0016 0.0008 -0.0045 -0.0061 0.0024 -0.0015 -0.0042 126. C 9 (d1) -0.0005 0.0016 0.0028 -0.0033 -0.0032 0.0007 -0.0024 -0.0022 127. H10 (S) 0.0056 -0.0109 -0.0257 0.0191 0.0046 0.0016 0.0139 0.0065 128. H10 (S) -0.0003 0.0013 0.0020 -0.0015 0.0026 -0.0432 -0.0030 0.0015 129. H10 (px) 0.0001 -0.0009 -0.0017 0.0009 -0.0001 -0.0026 0.0008 -0.0004 130. H10 (py) 0.0001 -0.0001 -0.0006 -0.0002 -0.0004 -0.0003 -0.0000 -0.0002 131. H10 (pz) 0.0002 -0.0004 -0.0012 0.0012 0.0000 -0.0009 0.0008 0.0001 132. H11 (S) -0.0119 0.0268 0.0519 -0.0429 -0.0123 0.0068 -0.0312 -0.0057 133. H11 (S) -0.0089 0.0200 0.0340 -0.0379 -0.0059 -0.0121 -0.0269 -0.0045 134. H11 (px) 0.0000 0.0003 0.0008 0.0006 -0.0014 0.0014 0.0004 -0.0012 135. H11 (py) -0.0004 0.0006 0.0013 -0.0011 0.0013 -0.0011 -0.0009 0.0011 136. H11 (pz) 0.0001 -0.0002 -0.0004 0.0007 -0.0004 0.0004 0.0005 -0.0004 137. H12 (S) 0.0053 -0.0119 -0.0206 0.0184 -0.0007 -0.0047 0.0113 -0.0013 138. H12 (S) -0.0025 0.0052 0.0049 0.0005 0.0331 0.0109 -0.0013 0.0238 139. H12 (px) 0.0002 -0.0008 -0.0017 0.0008 0.0025 0.0018 0.0009 0.0015 140. H12 (py) -0.0001 0.0004 0.0007 -0.0012 -0.0004 0.0003 -0.0007 -0.0001 141. H12 (pz) -0.0002 0.0003 0.0011 -0.0002 -0.0001 -0.0001 -0.0004 -0.0002 142. C13 (S) 0.0002 -0.0005 0.0000 -0.0045 0.0045 -0.0036 -0.0017 0.0061 143. C13 (S) -0.0007 0.0007 -0.0001 0.0097 -0.0150 0.0048 0.0063 -0.0150 144. C13 (S) -0.0001 -0.0060 -0.0080 0.0315 -0.0235 0.0387 0.0228 -0.0187 145. C13 (px) 0.0034 -0.0077 -0.0145 -0.0276 0.0231 -0.0174 -0.0181 0.0234 146. C13 (py) -0.0019 0.0026 0.0137 0.0155 -0.0169 0.0088 0.0169 -0.0171 147. C13 (pz) -0.0001 0.0011 -0.0059 0.0049 -0.0027 0.0074 -0.0020 -0.0025 148. C13 (px) 0.0032 -0.0055 -0.0119 -0.0317 0.0156 -0.0169 -0.0206 0.0129 149. C13 (py) -0.0013 0.0052 0.0163 0.0228 0.0009 0.0202 0.0199 -0.0011 150. C13 (pz) -0.0002 -0.0032 -0.0112 0.0019 -0.0071 0.0131 -0.0018 -0.0051 151. C13 (d5) -0.0000 -0.0002 -0.0003 0.0007 -0.0025 -0.0004 0.0006 -0.0018 152. C13 (d2) 0.0002 -0.0003 -0.0005 -0.0014 0.0025 -0.0000 -0.0010 0.0019 153. C13 (d3) -0.0000 -0.0000 -0.0002 0.0008 -0.0016 -0.0003 0.0004 -0.0012 154. C13 (d4) 0.0003 -0.0005 -0.0006 0.0015 -0.0031 0.0008 0.0014 -0.0026 155. C13 (d1) 0.0002 -0.0003 -0.0004 0.0009 -0.0034 -0.0004 0.0009 -0.0024 156. H14 (S) -0.0001 -0.0008 0.0041 0.0014 -0.0079 -0.0070 0.0052 -0.0065 157. H14 (S) -0.0009 0.0009 0.0013 0.0082 -0.0013 0.0100 0.0061 0.0000 158. H14 (px) -0.0000 -0.0001 -0.0001 -0.0009 0.0006 -0.0006 -0.0005 0.0006 159. H14 (py) -0.0002 0.0002 0.0005 0.0011 -0.0011 0.0007 0.0010 -0.0009 160. H14 (pz) -0.0000 0.0001 0.0004 0.0004 0.0003 0.0004 0.0004 0.0001 161. H15 (S) 0.0005 -0.0023 -0.0031 0.0002 -0.0039 0.0000 0.0023 -0.0030 162. H15 (S) -0.0023 0.0049 0.0107 0.0146 -0.0070 -0.0126 0.0095 -0.0047 163. H15 (px) 0.0003 -0.0005 -0.0011 -0.0018 0.0015 0.0002 -0.0013 0.0014 164. H15 (py) -0.0003 0.0005 0.0013 0.0014 -0.0014 -0.0001 0.0012 -0.0011 165. H15 (pz) 0.0003 -0.0003 -0.0007 -0.0007 0.0005 0.0003 -0.0006 0.0003 166. H16 (S) 0.0016 -0.0018 -0.0131 -0.0143 0.0179 -0.0047 -0.0166 0.0156 167. H16 (S) -0.0003 0.0027 0.0014 -0.0129 0.0274 -0.0015 -0.0107 0.0223 168. H16 (px) 0.0004 -0.0005 -0.0004 -0.0006 0.0006 -0.0003 -0.0003 0.0005 169. H16 (py) 0.0001 -0.0001 -0.0007 -0.0003 -0.0004 -0.0002 -0.0005 -0.0003 170. H16 (pz) -0.0002 0.0002 0.0004 0.0004 -0.0000 0.0001 0.0002 -0.0001 171. H17 (S) 0.0039 -0.0167 -0.0098 0.0109 0.0002 -0.0932 -0.0029 -0.0076 172. H17 (S) -0.0016 0.0023 0.0119 -0.0014 0.0034 -0.0954 -0.0083 -0.0023 173. H17 (px) -0.0012 0.0014 0.0016 -0.0035 -0.0032 -0.0001 -0.0019 -0.0018 174. H17 (py) -0.0004 0.0003 0.0000 -0.0032 -0.0057 0.0020 -0.0013 -0.0042 175. H17 (pz) 0.0010 -0.0008 -0.0006 0.0024 0.0028 -0.0012 0.0008 0.0019 176. H18 (S) 0.0005 0.0030 -0.0013 0.0031 -0.0044 -0.0273 -0.0005 0.0001 177. H18 (S) -0.0022 0.0043 0.0038 0.0016 -0.0026 -0.0142 -0.0008 -0.0016 178. H18 (px) -0.0005 0.0003 0.0004 0.0015 -0.0015 0.0016 0.0010 -0.0011 179. H18 (py) 0.0005 -0.0011 -0.0020 -0.0027 0.0023 0.0006 -0.0020 0.0020 180. H18 (pz) -0.0002 0.0004 0.0010 0.0012 -0.0013 0.0007 0.0009 -0.0012 AO 65 66 67 68 69 70 71 72 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0042 0.0001 -0.0006 -0.0000 0.0004 -0.0007 -0.0002 -0.0000 2. C 1 (S) 0.0253 -0.0001 0.0017 -0.0002 -0.0011 0.0015 0.0007 -0.0008 3. C 1 (S) 0.0010 0.0009 0.0009 0.0014 0.0002 0.0017 -0.0006 -0.0013 4. C 1 (px) -0.0019 -0.0001 -0.0006 -0.0000 -0.0001 0.0000 -0.0002 0.0007 5. C 1 (py) 0.0219 -0.0010 0.0028 0.0003 -0.0024 0.0032 0.0008 -0.0012 6. C 1 (pz) -0.0025 0.0001 0.0007 -0.0000 -0.0007 0.0004 0.0009 -0.0020 7. C 1 (px) -0.0494 -0.0013 -0.0007 0.0016 -0.0007 0.0003 0.0004 -0.0024 8. C 1 (py) 0.0015 0.0003 -0.0000 0.0005 0.0002 0.0005 -0.0017 0.0027 9. C 1 (pz) 0.0014 0.0002 0.0001 0.0000 0.0002 0.0002 0.0003 -0.0024 10. C 1 (d5) -0.0019 0.0002 -0.0000 0.0000 0.0000 -0.0001 0.0002 -0.0005 11. C 1 (d2) 0.0014 0.0001 -0.0000 -0.0001 0.0001 -0.0000 -0.0000 -0.0001 12. C 1 (d3) -0.0011 0.0002 -0.0001 -0.0001 -0.0001 0.0001 -0.0001 -0.0001 13. C 1 (d4) -0.0026 0.0002 -0.0002 0.0002 0.0004 -0.0004 -0.0000 0.0000 14. C 1 (d1) 0.0025 0.0001 -0.0001 -0.0002 -0.0004 0.0002 -0.0008 0.0013 15. C 2 (S) 0.0040 -0.0000 -0.0001 -0.0002 0.0001 0.0007 -0.0022 0.0050 16. C 2 (S) -0.0096 0.0001 0.0002 0.0006 0.0000 -0.0011 0.0050 -0.0107 17. C 2 (S) -0.0238 0.0011 -0.0014 0.0010 0.0001 0.0026 0.0005 0.0036 18. C 2 (px) 0.0117 0.0004 -0.0004 -0.0005 -0.0004 0.0011 0.0025 -0.0049 19. C 2 (py) -0.0196 0.0006 0.0013 0.0005 -0.0004 -0.0022 0.0092 -0.0230 20. C 2 (pz) -0.0127 -0.0003 0.0003 0.0002 0.0008 0.0016 -0.0047 0.0121 21. C 2 (px) -0.0253 -0.0003 -0.0004 0.0014 -0.0001 0.0014 0.0075 -0.0265 22. C 2 (py) -0.0232 0.0008 -0.0004 0.0006 -0.0002 0.0006 -0.0032 0.0074 23. C 2 (pz) -0.0072 -0.0004 0.0003 0.0001 0.0002 -0.0004 -0.0023 0.0058 24. C 2 (d5) -0.0027 0.0000 -0.0003 0.0002 -0.0000 0.0002 -0.0003 0.0005 25. C 2 (d2) -0.0001 -0.0000 -0.0000 0.0001 -0.0000 -0.0002 -0.0000 0.0003 26. C 2 (d3) 0.0030 0.0001 0.0002 -0.0001 0.0001 0.0003 0.0005 -0.0003 27. C 2 (d4) -0.0005 -0.0000 -0.0002 0.0001 -0.0000 0.0001 0.0014 -0.0015 28. C 2 (d1) -0.0007 0.0002 -0.0002 0.0001 0.0001 0.0005 -0.0019 0.0020 29. C 3 (S) -0.0038 0.0034 -0.0011 0.0007 -0.0036 0.0045 0.0139 -0.0229 30. C 3 (S) 0.0104 -0.0048 0.0023 -0.0009 0.0052 -0.0079 -0.0151 0.0253 31. C 3 (S) -0.0115 -0.0023 0.0028 0.0012 0.0032 -0.0069 0.0076 -0.0023 32. C 3 (px) -0.0209 0.0056 -0.0040 0.0019 -0.0018 0.0129 -0.0344 0.0671 33. C 3 (py) 0.0352 -0.0010 0.0013 -0.0010 0.0063 0.0035 -0.0329 0.0685 34. C 3 (pz) 0.0736 0.0025 0.0087 -0.0044 0.0007 0.0005 0.0145 -0.0295 35. C 3 (px) 0.0210 0.0007 0.0002 -0.0013 -0.0015 0.0012 -0.0047 0.0370 36. C 3 (py) 0.0008 0.0013 0.0002 0.0001 0.0014 0.0032 -0.0107 0.0439 37. C 3 (pz) 0.0432 0.0006 0.0047 -0.0022 0.0010 0.0001 0.0048 -0.0195 38. C 3 (d5) 0.0036 0.0004 -0.0004 -0.0000 -0.0002 0.0005 0.0042 -0.0081 39. C 3 (d2) -0.0390 -0.0007 -0.0003 0.0013 -0.0002 -0.0001 0.0059 -0.0109 40. C 3 (d3) 0.0026 0.0001 0.0005 -0.0002 -0.0001 -0.0001 0.0035 -0.0068 41. C 3 (d4) 0.0024 -0.0006 0.0002 -0.0003 -0.0002 -0.0011 -0.0022 0.0035 42. C 3 (d1) -0.0072 -0.0006 -0.0005 -0.0003 -0.0011 0.0008 -0.0148 0.0270 43. C 4 (S) -0.0159 0.0016 0.0022 0.0030 0.0007 -0.0035 0.0007 -0.0028 44. C 4 (S) 0.0341 -0.0021 -0.0034 -0.0049 -0.0016 0.0058 -0.0030 0.0043 45. C 4 (S) 0.0373 -0.0021 -0.0001 -0.0030 -0.0022 0.0043 0.0017 0.0006 46. C 4 (px) 0.0476 0.0007 -0.0022 -0.0076 -0.0109 0.0046 -0.0057 0.0104 47. C 4 (py) 0.0470 -0.0006 -0.0044 -0.0041 0.0017 0.0022 -0.0037 0.0071 48. C 4 (pz) -0.0463 0.0065 -0.0037 -0.0011 0.0018 -0.0045 0.0019 -0.0039 49. C 4 (px) 0.0514 0.0017 -0.0002 -0.0044 -0.0050 0.0019 -0.0002 0.0083 50. C 4 (py) 0.0372 0.0009 -0.0015 -0.0014 0.0023 0.0005 -0.0021 0.0026 51. C 4 (pz) 0.0026 0.0031 -0.0016 -0.0011 0.0012 -0.0020 0.0000 -0.0004 52. C 4 (d5) -0.0220 0.0000 -0.0004 0.0008 0.0000 -0.0003 0.0000 -0.0004 53. C 4 (d2) 0.0095 0.0006 0.0004 -0.0000 0.0009 -0.0004 0.0003 -0.0007 54. C 4 (d3) 0.0087 0.0002 0.0005 -0.0001 0.0002 -0.0005 0.0002 -0.0004 55. C 4 (d4) 0.0033 -0.0006 0.0000 -0.0005 -0.0003 -0.0007 -0.0004 0.0007 56. C 4 (d1) 0.0138 0.0003 -0.0002 -0.0009 -0.0004 0.0008 -0.0004 0.0008 57. O 5 (S) 0.0087 0.0017 0.0013 0.0003 -0.0028 -0.0013 -0.0023 0.0029 58. O 5 (S) -0.0240 -0.0027 -0.0025 0.0002 0.0061 0.0029 0.0048 -0.0088 59. O 5 (S) -0.0586 -0.0016 -0.0036 0.0021 0.0064 0.0043 0.0020 0.0032 60. O 5 (px) 0.0437 -0.0039 0.0084 0.0003 0.0081 -0.0187 0.0082 -0.0193 61. O 5 (py) 0.0398 0.0137 0.0032 0.0077 0.0146 0.0055 0.0081 -0.0126 62. O 5 (pz) 0.4994 0.0083 0.0095 -0.0200 0.0031 0.0015 -0.0028 0.0049 63. O 5 (px) 0.0525 -0.0021 0.0046 -0.0013 0.0033 -0.0093 0.0019 -0.0053 64. O 5 (py) 0.0396 0.0092 0.0024 0.0045 0.0093 0.0039 0.0062 -0.0144 65. O 5 (pz) 0.3409 0.0056 0.0065 -0.0131 0.0026 0.0005 -0.0017 0.0042 66. O 5 (d5) 0.0056 0.0006 0.0001 -0.0001 0.0001 0.0002 0.0003 -0.0005 67. O 5 (d2) 0.0065 0.0001 0.0005 -0.0002 0.0002 -0.0002 0.0005 -0.0007 68. O 5 (d3) -0.0131 -0.0001 -0.0002 0.0007 0.0001 -0.0000 0.0000 -0.0003 69. O 5 (d4) 0.0026 0.0001 0.0002 0.0001 0.0008 -0.0001 -0.0007 0.0007 70. O 5 (d1) 0.0005 0.0002 -0.0002 -0.0000 -0.0001 0.0009 -0.0009 0.0014 71. O 6 (S) -0.0017 0.0003 0.0005 0.0000 -0.0007 -0.0009 2.0882 -0.1688 72. O 6 (S) 0.0042 -0.0005 -0.0007 -0.0003 0.0007 0.0014 -0.1688 0.4581 73. O 6 (S) 0.0082 -0.0006 -0.0002 -0.0007 -0.0008 -0.0001 -0.2516 0.4697 74. O 6 (px) -0.0120 0.0027 0.0035 0.0011 -0.0043 -0.0051 -0.0309 0.0661 75. O 6 (py) -0.0399 -0.0021 0.0021 -0.0007 -0.0014 -0.0009 -0.0255 0.0580 76. O 6 (pz) -0.1180 -0.0019 0.0049 0.0017 0.0001 0.0030 0.0112 -0.0254 77. O 6 (px) -0.0140 0.0017 0.0021 0.0013 -0.0018 -0.0030 -0.0306 0.0795 78. O 6 (py) -0.0310 -0.0017 0.0010 -0.0004 -0.0008 -0.0002 -0.0232 0.0642 79. O 6 (pz) -0.0959 -0.0016 0.0025 0.0017 -0.0005 0.0016 0.0101 -0.0278 80. O 6 (d5) -0.0008 0.0000 0.0002 -0.0000 -0.0001 -0.0000 -0.0005 0.0011 81. O 6 (d2) 0.0006 0.0000 -0.0002 0.0001 -0.0001 -0.0002 0.0002 -0.0004 82. O 6 (d3) 0.0014 -0.0001 -0.0002 -0.0000 -0.0001 -0.0002 -0.0002 0.0006 83. O 6 (d4) 0.0008 -0.0002 0.0000 -0.0001 0.0002 -0.0000 -0.0001 0.0004 84. O 6 (d1) 0.0004 -0.0001 -0.0002 0.0000 0.0002 0.0001 -0.0009 0.0018 85. O 7 (S) -0.0008 -0.0001 0.0001 -0.0000 -0.0003 -0.0000 0.0001 -0.0005 86. O 7 (S) 0.0009 0.0004 -0.0002 0.0000 0.0008 0.0002 -0.0004 0.0009 87. O 7 (S) 0.0154 0.0009 0.0002 -0.0005 0.0013 0.0000 0.0008 -0.0020 88. O 7 (px) 0.0067 -0.0001 0.0009 -0.0001 -0.0010 0.0013 -0.0017 0.0031 89. O 7 (py) 0.0106 0.0004 -0.0010 0.0008 0.0009 0.0002 -0.0047 0.0093 90. O 7 (pz) -0.0089 -0.0009 -0.0001 -0.0001 0.0012 -0.0014 0.0008 0.0006 91. O 7 (px) -0.0111 -0.0002 0.0006 0.0005 -0.0008 0.0010 0.0001 -0.0002 92. O 7 (py) 0.0064 0.0001 -0.0006 0.0006 0.0007 0.0001 -0.0026 0.0060 93. O 7 (pz) -0.0098 -0.0007 -0.0001 0.0002 0.0008 -0.0010 0.0013 -0.0023 94. O 7 (d5) -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0001 95. O 7 (d2) 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0002 96. O 7 (d3) -0.0002 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0001 0.0002 97. O 7 (d4) 0.0008 0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0001 -0.0001 98. O 7 (d1) -0.0010 0.0000 -0.0000 0.0000 0.0000 -0.0001 0.0001 -0.0002 99. O 8 (S) 0.0013 -0.0000 0.0000 0.0001 0.0001 0.0001 0.0001 -0.0003 100. O 8 (S) -0.0023 -0.0001 -0.0002 -0.0002 -0.0001 -0.0002 -0.0003 0.0006 101. O 8 (S) -0.0222 -0.0008 -0.0006 0.0003 -0.0006 -0.0001 -0.0003 0.0003 102. O 8 (px) 0.0030 0.0001 0.0004 0.0001 -0.0000 0.0001 -0.0004 0.0010 103. O 8 (py) -0.0035 0.0011 -0.0017 -0.0007 0.0008 -0.0015 -0.0002 0.0008 104. O 8 (pz) 0.0103 -0.0008 -0.0001 -0.0005 -0.0005 -0.0001 -0.0018 0.0019 105. O 8 (px) 0.0050 0.0000 0.0005 0.0001 0.0000 0.0002 -0.0002 0.0008 106. O 8 (py) -0.0055 0.0006 -0.0013 -0.0005 0.0004 -0.0011 0.0002 -0.0002 107. O 8 (pz) 0.0050 -0.0007 -0.0001 -0.0003 -0.0005 0.0000 -0.0014 0.0021 108. O 8 (d5) -0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 109. O 8 (d2) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 110. O 8 (d3) 0.0003 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 111. O 8 (d4) -0.0005 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0001 112. O 8 (d1) 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 113. C 9 (S) -0.0057 0.0005 -0.0001 -0.0001 -0.0010 0.0002 -0.0002 0.0003 114. C 9 (S) 0.0133 -0.0012 0.0006 0.0002 0.0021 -0.0006 0.0001 -0.0008 115. C 9 (S) 0.0429 -0.0003 0.0010 -0.0017 0.0010 -0.0015 0.0005 0.0027 116. C 9 (px) 0.0139 -0.0032 0.0002 0.0012 0.0067 -0.0005 0.0016 -0.0025 117. C 9 (py) -0.0148 -0.0001 -0.0004 -0.0006 -0.0016 -0.0007 0.0002 -0.0002 118. C 9 (pz) -0.0034 -0.0012 -0.0008 0.0010 0.0006 -0.0002 -0.0002 -0.0003 119. C 9 (px) -0.0020 -0.0008 -0.0000 0.0007 0.0030 -0.0006 0.0012 -0.0004 120. C 9 (py) -0.0249 -0.0006 -0.0002 0.0006 -0.0009 -0.0001 -0.0000 -0.0005 121. C 9 (pz) -0.0093 -0.0009 -0.0005 0.0004 -0.0006 -0.0001 -0.0000 0.0013 122. C 9 (d5) -0.0014 0.0002 -0.0000 -0.0001 -0.0000 -0.0002 0.0000 -0.0000 123. C 9 (d2) -0.0007 0.0001 -0.0002 -0.0001 0.0002 -0.0000 0.0001 -0.0001 124. C 9 (d3) 0.0020 -0.0001 0.0001 -0.0001 -0.0001 -0.0000 -0.0000 0.0000 125. C 9 (d4) 0.0016 -0.0001 -0.0002 -0.0002 0.0001 0.0002 -0.0001 0.0002 126. C 9 (d1) -0.0000 0.0001 -0.0001 -0.0001 -0.0002 -0.0001 -0.0002 0.0002 127. H10 (S) 0.0003 0.0010 0.0005 -0.0009 -0.0001 -0.0005 0.0002 0.0000 128. H10 (S) -0.0318 0.0006 -0.0008 0.0004 -0.0005 -0.0003 0.0004 0.0000 129. H10 (px) -0.0016 -0.0001 -0.0000 0.0001 0.0002 -0.0000 0.0000 -0.0001 130. H10 (py) -0.0003 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 131. H10 (pz) -0.0005 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0001 132. H11 (S) 0.0040 0.0010 -0.0002 -0.0001 -0.0024 0.0009 -0.0012 0.0016 133. H11 (S) -0.0099 0.0005 -0.0006 0.0002 -0.0013 0.0008 -0.0005 0.0011 134. H11 (px) 0.0012 -0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 135. H11 (py) -0.0008 0.0000 -0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 136. H11 (pz) 0.0003 -0.0001 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 137. H12 (S) -0.0040 -0.0007 0.0001 -0.0000 -0.0007 -0.0009 0.0001 -0.0007 138. H12 (S) 0.0075 0.0004 0.0005 0.0000 -0.0001 0.0001 0.0006 -0.0010 139. H12 (px) 0.0015 -0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 -0.0002 140. H12 (py) 0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0001 141. H12 (pz) 0.0001 -0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 142. C13 (S) -0.0029 0.0001 0.0000 0.0002 0.0000 0.0000 -0.0008 0.0019 143. C13 (S) 0.0033 -0.0004 -0.0001 -0.0003 0.0000 -0.0002 0.0022 -0.0045 144. C13 (S) 0.0258 0.0001 0.0001 -0.0015 0.0002 -0.0009 -0.0008 0.0073 145. C13 (px) -0.0131 -0.0001 0.0003 0.0005 0.0004 -0.0000 0.0010 -0.0035 146. C13 (py) 0.0084 -0.0002 -0.0003 -0.0003 0.0001 0.0004 0.0042 -0.0083 147. C13 (pz) 0.0078 0.0001 -0.0003 -0.0002 -0.0004 -0.0002 -0.0008 -0.0004 148. C13 (px) -0.0117 -0.0003 -0.0003 0.0006 0.0003 0.0005 0.0064 -0.0146 149. C13 (py) 0.0156 0.0004 -0.0000 -0.0003 0.0003 -0.0002 -0.0011 0.0025 150. C13 (pz) 0.0106 -0.0001 -0.0002 -0.0005 -0.0003 -0.0003 -0.0003 0.0021 151. C13 (d5) -0.0005 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0004 152. C13 (d2) 0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0001 0.0007 -0.0013 153. C13 (d3) -0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0002 -0.0002 154. C13 (d4) 0.0007 -0.0001 -0.0001 -0.0000 -0.0000 0.0001 -0.0003 0.0006 155. C13 (d1) -0.0003 -0.0001 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0004 156. H14 (S) -0.0074 -0.0003 0.0002 0.0001 0.0004 0.0001 0.0015 -0.0013 157. H14 (S) 0.0069 0.0001 0.0001 -0.0002 0.0002 0.0000 -0.0023 0.0050 158. H14 (px) -0.0005 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0001 159. H14 (py) 0.0006 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0002 160. H14 (pz) 0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0001 161. H15 (S) 0.0014 -0.0004 -0.0000 -0.0001 0.0001 0.0001 0.0028 -0.0077 162. H15 (S) -0.0087 -0.0002 0.0004 0.0003 -0.0003 -0.0003 -0.0053 0.0099 163. H15 (px) 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0003 -0.0003 164. H15 (py) -0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0002 0.0006 165. H15 (pz) 0.0003 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0002 -0.0004 166. H16 (S) -0.0044 0.0003 0.0001 0.0002 -0.0001 -0.0006 -0.0024 0.0037 167. H16 (S) -0.0012 0.0006 0.0002 0.0003 -0.0000 -0.0002 -0.0018 0.0029 168. H16 (px) -0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0000 169. H16 (py) -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0003 170. H16 (pz) 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0003 171. H17 (S) -0.0728 0.0035 -0.0060 -0.0021 -0.0007 -0.0006 0.0002 -0.0006 172. H17 (S) -0.0692 0.0010 -0.0026 0.0011 -0.0004 -0.0005 0.0003 -0.0004 173. H17 (px) -0.0003 -0.0000 -0.0000 -0.0001 -0.0002 0.0001 -0.0004 0.0003 174. H17 (py) 0.0012 -0.0001 -0.0001 -0.0001 0.0000 0.0000 -0.0000 0.0001 175. H17 (pz) -0.0003 -0.0001 0.0004 0.0004 0.0001 -0.0002 0.0000 -0.0002 176. H18 (S) -0.0211 -0.0001 -0.0002 0.0009 0.0005 0.0010 -0.0016 0.0057 177. H18 (S) -0.0093 0.0000 -0.0006 0.0005 0.0003 0.0008 -0.0010 0.0013 178. H18 (px) 0.0011 -0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0001 0.0005 179. H18 (py) 0.0003 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0004 -0.0007 180. H18 (pz) 0.0008 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0002 0.0003 AO 73 74 75 76 77 78 79 80 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0021 -0.0008 0.0021 0.0021 -0.0006 0.0016 0.0036 0.0000 2. C 1 (S) -0.0048 -0.0016 -0.0063 -0.0115 -0.0005 -0.0054 -0.0119 -0.0002 3. C 1 (S) -0.0083 0.0044 -0.0218 -0.0080 0.0059 -0.0150 -0.0078 -0.0006 4. C 1 (px) 0.0008 -0.0014 -0.0024 0.0039 -0.0015 -0.0014 0.0051 -0.0002 5. C 1 (py) -0.0086 0.0010 -0.0125 -0.0166 0.0018 -0.0106 -0.0161 -0.0003 6. C 1 (pz) -0.0034 0.0014 0.0077 -0.0068 0.0005 0.0038 -0.0050 -0.0000 7. C 1 (px) -0.0029 0.0012 0.0032 0.0391 0.0019 0.0030 0.0276 0.0004 8. C 1 (py) 0.0014 0.0020 -0.0114 0.0013 0.0035 -0.0087 0.0011 -0.0003 9. C 1 (pz) -0.0046 -0.0067 0.0010 -0.0006 -0.0042 0.0010 -0.0007 -0.0002 10. C 1 (d5) -0.0013 0.0005 -0.0007 -0.0003 0.0005 -0.0005 -0.0002 -0.0000 11. C 1 (d2) -0.0031 -0.0023 0.0009 -0.0002 -0.0020 0.0012 -0.0006 -0.0000 12. C 1 (d3) -0.0007 0.0010 -0.0012 0.0001 0.0008 -0.0009 0.0000 -0.0000 13. C 1 (d4) 0.0007 0.0014 -0.0005 0.0027 0.0013 -0.0004 0.0026 0.0000 14. C 1 (d1) 0.0027 -0.0032 -0.0024 0.0034 -0.0016 -0.0020 0.0027 -0.0000 15. C 2 (S) 0.0016 0.0077 -0.0270 0.0107 0.0073 -0.0166 0.0077 -0.0004 16. C 2 (S) -0.0073 -0.0051 0.0491 -0.0223 -0.0100 0.0344 -0.0163 0.0006 17. C 2 (S) 0.0068 -0.1191 0.2600 -0.0711 -0.0894 0.1710 -0.0471 0.0013 18. C 2 (px) -0.0057 -0.0014 -0.0008 0.0150 -0.0016 -0.0000 0.0106 -0.0004 19. C 2 (py) -0.0275 -0.0122 0.0949 -0.0366 -0.0227 0.0743 -0.0310 0.0013 20. C 2 (pz) 0.0127 0.0063 -0.0616 -0.0120 0.0111 -0.0458 -0.0126 -0.0003 21. C 2 (px) -0.0341 -0.0325 -0.0229 0.0571 -0.0181 -0.0129 0.0382 -0.0005 22. C 2 (py) 0.0110 -0.0265 0.1173 -0.0270 -0.0240 0.0791 -0.0184 0.0013 23. C 2 (pz) 0.0060 0.0460 -0.0859 0.0097 0.0342 -0.0582 0.0051 -0.0003 24. C 2 (d5) 0.0012 -0.0021 -0.0037 -0.0100 -0.0008 -0.0028 -0.0061 -0.0002 25. C 2 (d2) 0.0024 0.0034 0.0000 -0.0009 0.0023 -0.0004 0.0001 0.0000 26. C 2 (d3) 0.0006 0.0001 0.0059 0.0102 0.0004 0.0028 0.0065 0.0003 27. C 2 (d4) -0.0000 -0.0010 0.0041 -0.0032 -0.0006 0.0012 -0.0009 -0.0000 28. C 2 (d1) -0.0011 -0.0065 -0.0082 0.0044 -0.0029 -0.0048 0.0027 -0.0002 29. C 3 (S) -0.0142 0.0768 0.0590 -0.0260 0.0462 0.0254 -0.0113 0.0030 30. C 3 (S) -0.0286 -0.1921 -0.1264 0.0552 -0.1063 -0.0492 0.0212 -0.0054 31. C 3 (S) -0.0199 -0.0148 -0.0825 0.0336 -0.0047 -0.0387 0.0146 -0.0014 32. C 3 (px) 0.0021 -0.1334 -0.2396 0.1190 -0.0613 -0.1240 0.0636 -0.0048 33. C 3 (py) 0.0244 -0.2379 -0.0659 0.1593 -0.1178 -0.0356 0.0943 -0.0032 34. C 3 (pz) -0.0119 0.1211 0.1565 0.2771 0.0636 0.0921 0.1681 0.0108 35. C 3 (px) 0.0396 0.0857 -0.0495 0.0139 0.0549 -0.0316 0.0073 0.0010 36. C 3 (py) 0.0509 -0.0420 0.1635 0.0118 -0.0264 0.1001 0.0074 0.0024 37. C 3 (pz) -0.0244 0.0188 0.0133 0.1689 0.0112 0.0087 0.1012 0.0039 38. C 3 (d5) -0.0084 -0.0086 0.0013 -0.0236 -0.0067 0.0004 -0.0152 -0.0004 39. C 3 (d2) -0.0098 0.0063 0.0191 0.0372 0.0033 0.0115 0.0264 0.0009 40. C 3 (d3) -0.0051 0.0215 -0.0089 0.0260 0.0134 -0.0074 0.0172 0.0007 41. C 3 (d4) 0.0072 0.0544 -0.0593 0.0102 0.0365 -0.0400 0.0077 0.0000 42. C 3 (d1) 0.0242 -0.0218 0.0030 0.0192 -0.0115 0.0062 0.0115 -0.0001 43. C 4 (S) 0.0039 0.0101 -0.0017 0.0013 0.0081 -0.0021 0.0013 0.0002 44. C 4 (S) -0.0038 -0.0356 0.0007 -0.0035 -0.0250 0.0025 -0.0034 -0.0007 45. C 4 (S) -0.0055 -0.0176 -0.0026 -0.0093 -0.0139 -0.0002 -0.0106 -0.0002 46. C 4 (px) 0.0093 -0.0569 0.0044 -0.0017 -0.0432 0.0083 -0.0021 -0.0005 47. C 4 (py) 0.0090 -0.0414 0.0075 0.0022 -0.0307 0.0098 0.0039 -0.0004 48. C 4 (pz) 0.0005 0.0276 -0.0037 0.0135 0.0222 -0.0062 0.0181 0.0001 49. C 4 (px) 0.0121 -0.0014 0.0172 -0.0355 -0.0068 0.0102 -0.0247 0.0002 50. C 4 (py) -0.0005 -0.0181 -0.0201 -0.0148 -0.0113 -0.0109 -0.0096 -0.0009 51. C 4 (pz) 0.0033 0.0084 -0.0032 -0.0190 0.0069 -0.0044 -0.0088 -0.0003 52. C 4 (d5) -0.0011 -0.0013 0.0017 0.0078 0.0000 0.0014 0.0064 -0.0000 53. C 4 (d2) -0.0012 0.0008 -0.0010 -0.0051 0.0010 -0.0012 -0.0040 -0.0000 54. C 4 (d3) 0.0002 0.0027 -0.0017 -0.0039 0.0019 -0.0017 -0.0031 0.0000 55. C 4 (d4) 0.0037 0.0062 -0.0000 0.0020 0.0032 -0.0003 0.0019 0.0001 56. C 4 (d1) 0.0007 -0.0021 -0.0030 -0.0031 -0.0021 -0.0017 -0.0026 -0.0000 57. O 5 (S) 0.0066 -0.0296 0.0130 -0.0041 -0.0189 0.0110 -0.0038 0.0000 58. O 5 (S) -0.0117 0.0647 -0.0269 0.0060 0.0446 -0.0249 0.0069 0.0002 59. O 5 (S) 0.0015 0.1379 -0.0795 0.0332 0.0948 -0.0613 0.0273 0.0008 60. O 5 (px) 0.0020 0.1010 -0.0456 -0.0072 0.0716 -0.0434 -0.0032 0.0005 61. O 5 (py) -0.0405 0.0003 0.0010 -0.0656 0.0140 -0.0075 -0.0543 -0.0006 62. O 5 (pz) 0.0102 -0.0140 -0.0539 -0.1372 -0.0191 -0.0419 -0.1180 -0.0004 63. O 5 (px) 0.0051 0.0697 -0.0649 -0.0024 0.0483 -0.0489 -0.0022 0.0000 64. O 5 (py) -0.0346 0.0013 -0.0132 -0.0563 0.0089 -0.0134 -0.0457 -0.0007 65. O 5 (pz) 0.0082 -0.0120 -0.0399 -0.1180 -0.0140 -0.0310 -0.0959 -0.0008 66. O 5 (d5) -0.0006 0.0027 -0.0021 -0.0019 0.0017 -0.0017 -0.0016 0.0000 67. O 5 (d2) -0.0002 0.0035 0.0021 0.0049 0.0021 0.0010 0.0025 0.0002 68. O 5 (d3) -0.0007 0.0011 -0.0007 0.0017 0.0013 -0.0004 0.0017 -0.0000 69. O 5 (d4) -0.0008 -0.0043 -0.0014 0.0001 -0.0018 -0.0008 -0.0005 -0.0001 70. O 5 (d1) -0.0001 -0.0051 -0.0009 0.0030 -0.0030 -0.0002 0.0016 -0.0000 71. O 6 (S) -0.2516 -0.0309 -0.0255 0.0112 -0.0306 -0.0232 0.0101 -0.0005 72. O 6 (S) 0.4697 0.0661 0.0580 -0.0254 0.0795 0.0642 -0.0278 0.0011 73. O 6 (S) 0.5126 0.1627 0.1180 -0.0538 0.1337 0.0936 -0.0415 0.0036 74. O 6 (px) 0.1627 0.6695 -0.0957 0.0217 0.4111 -0.0969 0.0288 0.0111 75. O 6 (py) 0.1180 -0.0957 0.6924 -0.0320 -0.0907 0.4309 -0.0144 0.0104 76. O 6 (pz) -0.0538 0.0217 -0.0320 0.5738 0.0270 -0.0129 0.3665 0.0088 77. O 6 (px) 0.1337 0.4111 -0.0907 0.0270 0.2594 -0.0766 0.0251 0.0063 78. O 6 (py) 0.0936 -0.0969 0.4309 -0.0129 -0.0766 0.2745 -0.0065 0.0058 79. O 6 (pz) -0.0415 0.0288 -0.0144 0.3665 0.0251 -0.0065 0.2371 0.0059 80. O 6 (d5) 0.0036 0.0111 0.0104 0.0088 0.0063 0.0058 0.0059 0.0006 81. O 6 (d2) 0.0019 0.0074 -0.0001 -0.0194 0.0039 -0.0008 -0.0118 -0.0002 82. O 6 (d3) 0.0025 -0.0001 0.0074 -0.0174 -0.0008 0.0041 -0.0107 -0.0002 83. O 6 (d4) -0.0006 -0.0191 0.0164 0.0004 -0.0121 0.0109 0.0001 -0.0001 84. O 6 (d1) -0.0031 -0.0168 -0.0192 -0.0003 -0.0088 -0.0103 -0.0009 -0.0007 85. O 7 (S) 0.0020 -0.0014 0.0036 -0.0040 -0.0016 0.0001 -0.0026 -0.0002 86. O 7 (S) -0.0032 0.0004 -0.0067 0.0091 0.0020 -0.0014 0.0054 0.0002 87. O 7 (S) -0.0058 0.0125 -0.0310 0.0189 0.0106 -0.0168 0.0108 0.0004 88. O 7 (px) 0.0041 0.0015 -0.0164 0.0167 0.0050 -0.0132 0.0104 0.0003 89. O 7 (py) 0.0265 0.0079 -0.0367 0.0499 0.0136 -0.0337 0.0425 -0.0000 90. O 7 (pz) -0.0267 -0.0012 0.0019 0.0113 -0.0045 0.0048 0.0049 -0.0002 91. O 7 (px) 0.0002 0.0101 -0.0166 0.0217 0.0094 -0.0121 0.0139 0.0004 92. O 7 (py) 0.0193 0.0167 -0.0393 0.0452 0.0173 -0.0329 0.0366 0.0001 93. O 7 (pz) -0.0222 -0.0030 0.0035 0.0103 -0.0050 0.0055 0.0050 -0.0001 94. O 7 (d5) -0.0008 -0.0001 -0.0011 -0.0008 -0.0000 -0.0006 -0.0007 -0.0000 95. O 7 (d2) 0.0006 0.0004 -0.0017 0.0001 0.0005 -0.0013 0.0001 -0.0000 96. O 7 (d3) -0.0003 0.0001 -0.0007 0.0005 0.0001 -0.0005 0.0003 0.0000 97. O 7 (d4) -0.0006 0.0000 -0.0008 -0.0005 -0.0000 -0.0004 -0.0005 -0.0000 98. O 7 (d1) -0.0001 -0.0001 0.0015 -0.0001 -0.0002 0.0011 0.0000 0.0000 99. O 8 (S) -0.0003 0.0004 0.0002 -0.0018 0.0002 -0.0002 -0.0014 -0.0000 100. O 8 (S) 0.0003 -0.0010 -0.0008 0.0019 -0.0008 0.0002 0.0021 -0.0000 101. O 8 (S) 0.0002 -0.0008 0.0012 0.0194 -0.0004 0.0015 0.0154 0.0002 102. O 8 (px) 0.0008 0.0021 -0.0045 0.0067 0.0022 -0.0037 0.0025 0.0002 103. O 8 (py) -0.0012 -0.0045 0.0089 0.0053 -0.0039 0.0082 0.0041 0.0001 104. O 8 (pz) 0.0194 -0.0067 -0.0053 0.0058 -0.0022 -0.0061 0.0062 0.0000 105. O 8 (px) 0.0004 0.0022 -0.0039 0.0022 0.0022 -0.0036 0.0000 0.0001 106. O 8 (py) -0.0015 -0.0037 0.0082 0.0061 -0.0036 0.0073 0.0047 0.0001 107. O 8 (pz) 0.0154 -0.0025 -0.0041 0.0062 -0.0000 -0.0047 0.0061 0.0001 108. O 8 (d5) 0.0002 -0.0002 -0.0001 0.0000 -0.0001 -0.0001 0.0001 -0.0000 109. O 8 (d2) 0.0004 -0.0001 0.0001 0.0002 -0.0000 -0.0000 0.0002 0.0000 110. O 8 (d3) 0.0003 -0.0001 0.0001 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 111. O 8 (d4) 0.0003 0.0001 -0.0000 0.0005 0.0001 -0.0000 0.0004 0.0000 112. O 8 (d1) 0.0000 0.0002 0.0000 0.0003 0.0001 0.0000 0.0002 0.0000 113. C 9 (S) -0.0004 -0.0034 0.0014 0.0011 -0.0023 0.0013 0.0010 -0.0000 114. C 9 (S) 0.0016 0.0078 -0.0054 -0.0023 0.0052 -0.0046 -0.0021 0.0000 115. C 9 (S) 0.0098 0.0188 0.0057 -0.0254 0.0097 0.0004 -0.0175 0.0003 116. C 9 (px) -0.0053 0.0183 -0.0040 -0.0045 0.0128 -0.0040 -0.0038 0.0001 117. C 9 (py) -0.0028 -0.0007 0.0010 0.0042 -0.0007 0.0015 0.0036 0.0000 118. C 9 (pz) 0.0033 0.0009 0.0013 0.0031 0.0008 0.0008 0.0024 0.0001 119. C 9 (px) -0.0001 0.0139 0.0081 -0.0043 0.0090 0.0039 -0.0025 0.0003 120. C 9 (py) -0.0021 -0.0048 0.0009 0.0153 -0.0021 0.0012 0.0110 0.0000 121. C 9 (pz) 0.0047 0.0079 0.0065 0.0082 0.0043 0.0038 0.0064 0.0004 122. C 9 (d5) 0.0002 0.0013 -0.0007 0.0011 0.0010 -0.0006 0.0010 0.0000 123. C 9 (d2) -0.0002 0.0012 -0.0005 0.0006 0.0009 -0.0005 0.0007 0.0000 124. C 9 (d3) 0.0001 -0.0004 -0.0000 -0.0005 -0.0005 0.0001 -0.0005 -0.0000 125. C 9 (d4) 0.0001 -0.0024 0.0010 0.0003 -0.0017 0.0008 0.0002 -0.0000 126. C 9 (d1) 0.0007 -0.0017 0.0009 0.0008 -0.0012 0.0007 0.0007 0.0000 127. H10 (S) -0.0009 0.0057 -0.0040 0.0001 0.0038 -0.0032 0.0007 -0.0000 128. H10 (S) -0.0009 0.0071 0.0065 0.0153 0.0047 0.0043 0.0125 0.0003 129. H10 (px) -0.0002 0.0004 0.0004 0.0005 0.0003 0.0002 0.0004 0.0000 130. H10 (py) -0.0001 0.0002 0.0001 0.0000 0.0001 0.0001 0.0000 0.0000 131. H10 (pz) -0.0001 0.0003 0.0002 0.0001 0.0002 0.0001 0.0001 0.0000 132. H11 (S) 0.0061 -0.0157 0.0041 0.0007 -0.0108 0.0033 0.0003 -0.0001 133. H11 (S) 0.0024 -0.0143 0.0086 0.0051 -0.0094 0.0066 0.0040 -0.0000 134. H11 (px) 0.0005 0.0009 -0.0006 -0.0001 0.0006 -0.0005 -0.0001 0.0000 135. H11 (py) -0.0000 -0.0004 -0.0000 0.0002 -0.0002 0.0000 0.0001 -0.0000 136. H11 (pz) -0.0001 0.0001 -0.0002 -0.0002 0.0001 -0.0001 -0.0002 -0.0000 137. H12 (S) -0.0007 0.0045 -0.0028 0.0006 0.0029 -0.0018 0.0003 0.0000 138. H12 (S) -0.0026 0.0030 0.0010 -0.0118 0.0016 0.0004 -0.0092 -0.0000 139. H12 (px) -0.0003 0.0003 0.0002 -0.0010 0.0002 0.0000 -0.0008 -0.0000 140. H12 (py) -0.0001 -0.0001 -0.0000 -0.0002 -0.0001 0.0000 -0.0001 -0.0000 141. H12 (pz) 0.0001 -0.0004 -0.0002 -0.0000 -0.0002 -0.0001 -0.0001 -0.0000 142. C13 (S) 0.0001 0.0044 -0.0083 -0.0023 0.0027 -0.0040 -0.0017 -0.0000 143. C13 (S) -0.0048 -0.0160 0.0269 0.0090 -0.0105 0.0154 0.0064 0.0001 144. C13 (S) 0.0094 0.0053 0.0066 -0.0123 0.0033 0.0014 -0.0077 -0.0001 145. C13 (px) -0.0094 -0.0125 -0.0111 -0.0192 -0.0068 -0.0063 -0.0145 -0.0002 146. C13 (py) -0.0170 -0.0190 0.0265 -0.0018 -0.0147 0.0168 0.0016 -0.0003 147. C13 (pz) 0.0121 0.0005 -0.0004 -0.0105 0.0003 -0.0007 -0.0042 -0.0004 148. C13 (px) -0.0223 -0.0491 0.0154 -0.0098 -0.0316 0.0121 -0.0073 -0.0006 149. C13 (py) 0.0008 0.0301 -0.0307 -0.0161 0.0194 -0.0216 -0.0091 -0.0004 150. C13 (pz) 0.0094 -0.0133 0.0183 -0.0225 -0.0095 0.0115 -0.0132 -0.0003 151. C13 (d5) -0.0000 -0.0021 0.0007 -0.0000 -0.0012 0.0003 -0.0002 0.0000 152. C13 (d2) -0.0014 0.0000 0.0013 0.0002 -0.0003 0.0010 0.0002 0.0000 153. C13 (d3) -0.0004 -0.0019 0.0025 0.0003 -0.0013 0.0016 0.0002 0.0000 154. C13 (d4) 0.0006 -0.0036 0.0029 0.0002 -0.0022 0.0017 0.0004 -0.0000 155. C13 (d1) 0.0002 -0.0021 -0.0012 0.0010 -0.0009 -0.0010 0.0008 -0.0000 156. H14 (S) -0.0122 -0.0087 0.0047 0.0092 -0.0048 0.0020 0.0037 0.0002 157. H14 (S) 0.0043 0.0057 -0.0135 -0.0204 0.0047 -0.0102 -0.0145 -0.0002 158. H14 (px) 0.0000 0.0006 -0.0002 -0.0000 0.0004 -0.0001 -0.0001 0.0000 159. H14 (py) -0.0006 -0.0008 0.0002 -0.0009 -0.0006 0.0001 -0.0005 -0.0000 160. H14 (pz) -0.0004 0.0004 0.0004 0.0001 0.0002 0.0001 -0.0000 0.0000 161. H15 (S) -0.0116 -0.0210 0.0143 -0.0062 -0.0135 0.0082 -0.0027 -0.0003 162. H15 (S) 0.0145 0.0424 -0.0119 0.0208 0.0281 -0.0097 0.0150 0.0009 163. H15 (px) -0.0005 -0.0019 -0.0004 -0.0018 -0.0013 -0.0001 -0.0013 -0.0000 164. H15 (py) 0.0005 0.0026 -0.0021 0.0021 0.0017 -0.0014 0.0015 0.0000 165. H15 (pz) -0.0002 -0.0013 -0.0001 -0.0001 -0.0008 0.0001 -0.0000 -0.0000 166. H16 (S) 0.0137 0.0149 -0.0123 -0.0032 0.0108 -0.0079 -0.0037 0.0002 167. H16 (S) 0.0064 0.0264 -0.0169 -0.0120 0.0165 -0.0100 -0.0090 0.0001 168. H16 (px) -0.0002 -0.0003 -0.0009 -0.0004 -0.0001 -0.0006 -0.0003 -0.0000 169. H16 (py) 0.0008 -0.0006 0.0012 -0.0000 -0.0003 0.0007 -0.0000 0.0000 170. H16 (pz) -0.0002 0.0002 -0.0003 0.0001 0.0001 -0.0002 0.0002 -0.0000 171. H17 (S) -0.0016 0.0031 0.0064 0.0330 0.0048 0.0034 0.0317 0.0000 172. H17 (S) -0.0013 0.0093 0.0018 0.0361 0.0083 0.0015 0.0292 0.0003 173. H17 (px) -0.0002 -0.0034 -0.0009 0.0004 -0.0021 -0.0003 0.0002 -0.0001 174. H17 (py) 0.0004 -0.0014 0.0011 0.0004 -0.0010 0.0008 0.0003 0.0000 175. H17 (pz) -0.0001 0.0002 0.0001 -0.0001 0.0002 0.0001 -0.0004 0.0000 176. H18 (S) 0.0091 -0.0034 -0.0398 -0.0429 0.0019 -0.0300 -0.0316 -0.0006 177. H18 (S) 0.0015 -0.0119 -0.0284 -0.0268 -0.0042 -0.0203 -0.0179 -0.0009 178. H18 (px) 0.0008 0.0009 0.0010 -0.0008 0.0004 0.0005 -0.0005 0.0000 179. H18 (py) -0.0007 -0.0009 0.0035 -0.0029 -0.0011 0.0026 -0.0021 0.0000 180. H18 (pz) 0.0000 0.0002 -0.0009 0.0013 0.0003 -0.0005 0.0012 -0.0000 AO 81 82 83 84 85 86 87 88 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0000 0.0000 0.0000 0.0001 0.0084 -0.0119 -0.0085 0.0681 2. C 1 (S) -0.0000 0.0000 -0.0000 0.0001 -0.0091 0.0134 -0.0246 -0.1505 3. C 1 (S) 0.0000 -0.0003 -0.0007 0.0006 0.0193 -0.0160 -0.0344 -0.1194 4. C 1 (px) -0.0002 0.0000 0.0005 0.0003 -0.0359 0.0750 0.0455 -0.3089 5. C 1 (py) -0.0000 -0.0002 -0.0003 0.0002 0.0136 -0.0309 -0.0294 0.1125 6. C 1 (pz) 0.0002 -0.0000 -0.0004 -0.0002 0.0029 -0.0061 -0.0116 0.0014 7. C 1 (px) -0.0009 -0.0008 0.0002 -0.0001 0.0097 0.0000 -0.0125 -0.0303 8. C 1 (py) -0.0000 -0.0001 -0.0001 0.0003 0.0145 -0.0284 -0.0299 -0.0395 9. C 1 (pz) -0.0000 -0.0001 -0.0002 0.0003 0.0066 -0.0115 -0.0161 -0.0232 10. C 1 (d5) 0.0000 -0.0000 -0.0001 0.0000 0.0040 -0.0092 -0.0109 0.0146 11. C 1 (d2) -0.0000 -0.0000 -0.0000 0.0000 0.0026 -0.0049 -0.0086 -0.0009 12. C 1 (d3) -0.0000 -0.0000 -0.0001 0.0000 0.0025 -0.0042 -0.0077 0.0082 13. C 1 (d4) -0.0000 -0.0000 -0.0000 0.0000 -0.0108 0.0217 0.0300 -0.0374 14. C 1 (d1) -0.0001 -0.0001 0.0001 0.0001 0.0097 -0.0195 -0.0231 0.0263 15. C 2 (S) -0.0002 -0.0000 0.0008 0.0002 0.0039 -0.0045 0.0068 -0.0360 16. C 2 (S) 0.0007 0.0002 -0.0011 -0.0010 -0.0065 0.0024 -0.0212 0.0760 17. C 2 (S) 0.0012 0.0030 0.0047 -0.0042 0.0454 -0.0684 -0.1090 0.0329 18. C 2 (px) -0.0005 -0.0002 0.0011 0.0002 0.0256 -0.0546 -0.0563 -0.1563 19. C 2 (py) 0.0007 -0.0003 -0.0028 -0.0017 0.0195 -0.0416 -0.0383 -0.1339 20. C 2 (pz) -0.0006 -0.0001 0.0010 0.0007 0.0126 -0.0295 -0.0111 -0.0835 21. C 2 (px) -0.0019 -0.0017 0.0008 0.0015 -0.0053 -0.0016 0.0017 -0.0629 22. C 2 (py) 0.0005 0.0009 0.0007 -0.0025 0.0071 -0.0158 -0.0205 -0.0396 23. C 2 (pz) -0.0001 -0.0007 -0.0015 0.0010 -0.0071 0.0048 0.0166 -0.0338 24. C 2 (d5) 0.0003 0.0003 0.0001 0.0002 0.0023 -0.0051 -0.0037 -0.0031 25. C 2 (d2) 0.0001 0.0001 -0.0001 -0.0001 -0.0045 0.0096 0.0116 0.0156 26. C 2 (d3) -0.0004 -0.0002 0.0003 -0.0003 -0.0046 0.0091 0.0110 0.0182 27. C 2 (d4) 0.0002 0.0003 0.0003 -0.0002 0.0011 -0.0020 -0.0043 -0.0115 28. C 2 (d1) -0.0002 -0.0002 -0.0000 0.0004 -0.0078 0.0172 0.0196 0.0229 29. C 3 (S) 0.0027 0.0022 -0.0011 -0.0063 -0.0008 0.0011 0.0022 0.0048 30. C 3 (S) -0.0051 -0.0038 0.0024 0.0121 0.0024 -0.0056 -0.0058 -0.0147 31. C 3 (S) -0.0018 -0.0024 -0.0020 0.0044 -0.0208 0.0330 0.0478 -0.0075 32. C 3 (px) -0.0059 -0.0083 -0.0063 0.0127 -0.0014 0.0040 0.0074 0.0060 33. C 3 (py) -0.0096 -0.0045 0.0112 0.0088 -0.0043 0.0115 0.0216 0.0198 34. C 3 (pz) -0.0099 -0.0083 -0.0003 -0.0099 -0.0021 0.0033 0.0133 -0.0003 35. C 3 (px) 0.0003 -0.0010 -0.0036 -0.0008 0.0001 -0.0001 -0.0007 -0.0029 36. C 3 (py) -0.0013 0.0010 0.0050 -0.0041 0.0103 -0.0144 -0.0250 0.0056 37. C 3 (pz) -0.0066 -0.0056 0.0002 -0.0016 -0.0027 0.0070 0.0152 0.0102 38. C 3 (d5) 0.0007 0.0006 -0.0001 0.0001 0.0010 -0.0014 -0.0015 -0.0033 39. C 3 (d2) -0.0008 -0.0007 0.0002 -0.0008 0.0005 -0.0003 -0.0014 -0.0031 40. C 3 (d3) -0.0006 -0.0007 -0.0005 -0.0005 -0.0001 0.0003 0.0012 0.0023 41. C 3 (d4) 0.0003 -0.0004 -0.0018 0.0003 0.0006 -0.0007 0.0034 -0.0030 42. C 3 (d1) -0.0009 -0.0006 0.0005 0.0009 -0.0007 0.0013 0.0013 0.0059 43. C 4 (S) 0.0002 0.0000 -0.0002 -0.0003 -0.0023 0.0052 0.0085 -0.0160 44. C 4 (S) -0.0004 -0.0000 0.0009 0.0011 0.0058 -0.0107 -0.0210 0.0284 45. C 4 (S) -0.0002 -0.0001 0.0001 0.0004 -0.0077 0.0066 -0.0112 0.1418 46. C 4 (px) -0.0005 0.0001 0.0011 0.0011 0.0058 -0.0130 -0.0238 0.0246 47. C 4 (py) -0.0003 0.0002 0.0011 0.0010 -0.0097 0.0236 0.0461 -0.0818 48. C 4 (pz) 0.0003 -0.0002 -0.0007 -0.0002 -0.0030 0.0097 0.0115 -0.0255 49. C 4 (px) 0.0009 0.0010 0.0000 -0.0009 -0.0036 -0.0076 -0.0160 -0.0043 50. C 4 (py) 0.0002 0.0002 -0.0001 0.0012 0.0048 -0.0019 0.0069 -0.0721 51. C 4 (pz) 0.0008 0.0006 -0.0001 0.0000 0.0001 0.0029 0.0096 -0.0414 52. C 4 (d5) -0.0001 -0.0001 0.0000 0.0001 0.0001 0.0002 0.0001 0.0003 53. C 4 (d2) 0.0000 0.0000 -0.0000 -0.0000 0.0006 -0.0006 0.0002 0.0018 54. C 4 (d3) 0.0000 0.0001 0.0000 -0.0001 -0.0002 -0.0001 -0.0001 0.0014 55. C 4 (d4) 0.0000 0.0001 0.0002 -0.0002 0.0007 -0.0010 0.0003 -0.0016 56. C 4 (d1) 0.0000 -0.0000 -0.0001 0.0001 0.0014 -0.0015 0.0006 0.0082 57. O 5 (S) -0.0000 -0.0001 -0.0004 0.0002 0.0003 -0.0014 0.0008 -0.0006 58. O 5 (S) 0.0004 0.0002 -0.0001 -0.0009 -0.0014 0.0035 0.0039 0.0024 59. O 5 (S) 0.0006 -0.0010 -0.0032 -0.0013 0.0008 0.0039 0.0069 -0.0040 60. O 5 (px) 0.0003 0.0019 0.0032 -0.0014 0.0006 -0.0024 0.0040 -0.0028 61. O 5 (py) 0.0003 -0.0014 -0.0036 -0.0004 -0.0006 0.0023 -0.0065 0.0118 62. O 5 (pz) -0.0004 0.0010 0.0010 0.0002 -0.0017 0.0018 0.0236 0.0079 63. O 5 (px) 0.0002 0.0006 0.0006 -0.0000 0.0016 -0.0043 -0.0011 0.0018 64. O 5 (py) 0.0005 -0.0009 -0.0029 0.0001 -0.0014 0.0016 -0.0057 0.0176 65. O 5 (pz) 0.0006 0.0014 0.0008 0.0004 -0.0008 0.0009 0.0154 0.0067 66. O 5 (d5) 0.0000 -0.0001 -0.0002 -0.0001 -0.0001 0.0004 0.0009 -0.0001 67. O 5 (d2) -0.0002 -0.0002 0.0000 -0.0002 0.0001 -0.0002 0.0002 0.0009 68. O 5 (d3) 0.0001 -0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0005 -0.0001 69. O 5 (d4) -0.0001 -0.0001 0.0002 0.0002 -0.0003 0.0008 0.0013 -0.0010 70. O 5 (d1) -0.0002 -0.0002 -0.0000 0.0001 -0.0000 0.0002 0.0000 0.0013 71. O 6 (S) 0.0002 -0.0002 -0.0001 -0.0009 0.0001 -0.0004 0.0008 -0.0017 72. O 6 (S) -0.0004 0.0006 0.0004 0.0018 -0.0005 0.0009 -0.0020 0.0031 73. O 6 (S) 0.0019 0.0025 -0.0006 -0.0031 0.0020 -0.0032 -0.0058 0.0041 74. O 6 (px) 0.0074 -0.0001 -0.0191 -0.0168 -0.0014 0.0004 0.0125 0.0015 75. O 6 (py) -0.0001 0.0074 0.0164 -0.0192 0.0036 -0.0067 -0.0310 -0.0164 76. O 6 (pz) -0.0194 -0.0174 0.0004 -0.0003 -0.0040 0.0091 0.0189 0.0167 77. O 6 (px) 0.0039 -0.0008 -0.0121 -0.0088 -0.0016 0.0020 0.0106 0.0050 78. O 6 (py) -0.0008 0.0041 0.0109 -0.0103 0.0001 -0.0014 -0.0168 -0.0132 79. O 6 (pz) -0.0118 -0.0107 0.0001 -0.0009 -0.0026 0.0054 0.0108 0.0104 80. O 6 (d5) -0.0002 -0.0002 -0.0001 -0.0007 -0.0002 0.0002 0.0004 0.0003 81. O 6 (d2) 0.0008 0.0006 -0.0003 -0.0002 0.0001 -0.0003 -0.0006 -0.0004 82. O 6 (d3) 0.0006 0.0006 0.0002 -0.0002 0.0002 -0.0004 -0.0011 -0.0006 83. O 6 (d4) -0.0003 0.0002 0.0010 0.0000 0.0001 -0.0002 -0.0008 -0.0004 84. O 6 (d1) -0.0002 -0.0002 0.0000 0.0012 0.0001 0.0000 0.0002 0.0001 85. O 7 (S) 0.0001 0.0002 0.0001 0.0001 2.0867 -0.1646 -0.2741 -0.0107 86. O 7 (S) -0.0003 -0.0004 -0.0002 0.0000 -0.1646 0.4512 0.5100 0.0239 87. O 7 (S) -0.0006 -0.0011 -0.0008 0.0002 -0.2741 0.5100 0.6055 0.0510 88. O 7 (px) -0.0004 -0.0006 -0.0004 0.0001 -0.0107 0.0239 0.0510 0.5395 89. O 7 (py) -0.0011 -0.0008 0.0004 0.0008 0.0342 -0.0799 -0.1284 -0.0334 90. O 7 (pz) 0.0001 -0.0003 -0.0007 -0.0000 0.0154 -0.0305 -0.0796 -0.0423 91. O 7 (px) -0.0005 -0.0007 -0.0005 -0.0000 -0.0130 0.0344 0.0513 0.2780 92. O 7 (py) -0.0010 -0.0009 0.0001 0.0006 0.0177 -0.0611 -0.0908 -0.0298 93. O 7 (pz) -0.0000 -0.0003 -0.0005 0.0000 0.0087 -0.0240 -0.0586 -0.0437 94. O 7 (d5) 0.0000 -0.0000 -0.0000 0.0000 0.0017 -0.0027 -0.0016 0.0039 95. O 7 (d2) -0.0000 -0.0000 0.0000 0.0000 -0.0013 0.0025 0.0036 0.0084 96. O 7 (d3) -0.0000 -0.0000 -0.0000 0.0000 -0.0003 -0.0002 -0.0021 0.0003 97. O 7 (d4) 0.0000 0.0000 0.0000 0.0000 -0.0028 0.0061 0.0064 -0.0081 98. O 7 (d1) 0.0000 0.0000 -0.0000 -0.0000 -0.0013 0.0029 0.0043 0.0187 99. O 8 (S) 0.0000 0.0000 -0.0000 0.0000 -0.0023 0.0048 0.0020 -0.0082 100. O 8 (S) 0.0000 0.0000 0.0001 0.0000 0.0029 -0.0088 0.0032 0.0193 101. O 8 (S) -0.0004 -0.0003 0.0003 0.0000 0.0066 -0.0117 0.0015 -0.0020 102. O 8 (px) -0.0001 -0.0001 -0.0001 -0.0002 0.0296 -0.0647 -0.1379 0.1010 103. O 8 (py) 0.0001 0.0001 0.0000 -0.0000 -0.0130 0.0269 0.0795 -0.0456 104. O 8 (pz) -0.0002 0.0001 0.0005 0.0003 -0.0041 0.0060 0.0332 0.0072 105. O 8 (px) -0.0000 -0.0000 -0.0001 -0.0001 0.0189 -0.0446 -0.0948 0.0716 106. O 8 (py) -0.0000 -0.0000 0.0000 -0.0000 -0.0110 0.0249 0.0613 -0.0434 107. O 8 (pz) -0.0002 0.0000 0.0004 0.0002 -0.0039 0.0069 0.0273 0.0032 108. O 8 (d5) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0002 0.0008 -0.0005 109. O 8 (d2) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0004 -0.0006 0.0004 110. O 8 (d3) 0.0000 0.0000 -0.0000 -0.0000 0.0001 -0.0002 0.0010 0.0019 111. O 8 (d4) -0.0000 0.0000 0.0000 -0.0000 -0.0004 -0.0001 -0.0032 -0.0032 112. O 8 (d1) 0.0000 0.0000 -0.0000 -0.0000 0.0002 -0.0009 -0.0013 0.0014 113. C 9 (S) -0.0000 -0.0001 -0.0001 0.0001 0.0002 -0.0005 0.0000 0.0045 114. C 9 (S) 0.0000 0.0001 0.0002 -0.0001 -0.0007 0.0007 -0.0001 -0.0097 115. C 9 (S) 0.0007 0.0010 0.0004 -0.0009 -0.0001 -0.0060 -0.0080 -0.0315 116. C 9 (px) 0.0001 0.0002 0.0002 -0.0002 -0.0034 0.0077 0.0145 -0.0276 117. C 9 (py) -0.0000 -0.0000 0.0001 0.0000 0.0019 -0.0026 -0.0137 0.0155 118. C 9 (pz) 0.0000 -0.0000 -0.0001 -0.0000 -0.0001 0.0011 -0.0059 -0.0049 119. C 9 (px) 0.0002 0.0002 0.0001 -0.0006 -0.0032 0.0055 0.0119 -0.0317 120. C 9 (py) -0.0004 -0.0003 0.0002 0.0002 0.0013 -0.0052 -0.0163 0.0228 121. C 9 (pz) -0.0000 -0.0000 -0.0000 -0.0004 -0.0002 -0.0032 -0.0112 -0.0019 122. C 9 (d5) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0002 -0.0003 -0.0007 123. C 9 (d2) 0.0000 -0.0000 -0.0000 -0.0000 -0.0002 0.0003 0.0005 -0.0014 124. C 9 (d3) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0008 125. C 9 (d4) -0.0000 0.0000 0.0001 0.0000 0.0003 -0.0005 -0.0006 -0.0015 126. C 9 (d1) -0.0000 -0.0000 0.0000 0.0000 0.0002 -0.0003 -0.0004 -0.0009 127. H10 (S) 0.0000 0.0000 0.0000 -0.0000 -0.0001 -0.0008 0.0041 -0.0014 128. H10 (S) -0.0001 -0.0002 -0.0002 -0.0003 -0.0009 0.0009 0.0013 -0.0082 129. H10 (px) 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0001 0.0001 -0.0009 130. H10 (py) 0.0000 0.0000 -0.0000 -0.0000 0.0002 -0.0002 -0.0005 0.0011 131. H10 (pz) -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0001 0.0004 -0.0004 132. H11 (S) -0.0001 -0.0001 0.0000 0.0002 0.0005 -0.0023 -0.0031 -0.0002 133. H11 (S) -0.0002 -0.0001 0.0001 0.0002 -0.0023 0.0049 0.0107 -0.0146 134. H11 (px) 0.0000 0.0000 -0.0000 -0.0000 -0.0003 0.0005 0.0011 -0.0018 135. H11 (py) -0.0000 -0.0000 -0.0000 0.0000 0.0003 -0.0005 -0.0013 0.0014 136. H11 (pz) 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0003 -0.0007 0.0007 137. H12 (S) 0.0000 0.0000 0.0000 -0.0001 0.0016 -0.0018 -0.0131 0.0143 138. H12 (S) 0.0003 0.0001 -0.0003 -0.0002 -0.0003 0.0027 0.0014 0.0129 139. H12 (px) 0.0000 0.0000 -0.0000 -0.0000 -0.0004 0.0005 0.0004 -0.0006 140. H12 (py) 0.0000 0.0000 -0.0000 0.0000 -0.0001 0.0001 0.0007 -0.0003 141. H12 (pz) -0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0002 0.0004 -0.0004 142. C13 (S) 0.0000 -0.0001 -0.0004 0.0002 -0.0035 0.0076 0.0129 0.0129 143. C13 (S) -0.0003 0.0002 0.0013 -0.0006 0.0078 -0.0174 -0.0293 -0.0301 144. C13 (S) 0.0004 0.0007 0.0008 -0.0005 0.0061 -0.0164 -0.0276 -0.0398 145. C13 (px) 0.0004 -0.0001 -0.0008 0.0001 -0.0154 0.0368 0.0668 0.0561 146. C13 (py) 0.0001 0.0004 0.0015 -0.0010 -0.0040 0.0090 0.0216 0.0036 147. C13 (pz) 0.0008 0.0001 -0.0000 0.0003 -0.0022 0.0035 0.0183 0.0021 148. C13 (px) -0.0001 0.0001 0.0008 0.0007 0.0001 0.0036 0.0106 0.0248 149. C13 (py) 0.0009 0.0003 -0.0010 -0.0002 -0.0011 0.0032 0.0092 0.0034 150. C13 (pz) 0.0007 0.0007 0.0007 -0.0000 0.0031 -0.0041 0.0007 0.0033 151. C13 (d5) -0.0001 0.0000 0.0002 -0.0000 0.0006 -0.0012 -0.0012 -0.0028 152. C13 (d2) 0.0000 -0.0000 -0.0001 -0.0000 -0.0006 0.0015 0.0019 0.0019 153. C13 (d3) -0.0000 0.0000 0.0001 -0.0001 0.0001 0.0001 0.0011 0.0002 154. C13 (d4) -0.0000 0.0001 0.0003 -0.0000 -0.0011 0.0016 0.0008 0.0045 155. C13 (d1) -0.0001 0.0000 0.0002 0.0000 -0.0005 0.0016 0.0028 0.0033 156. H14 (S) -0.0007 0.0001 0.0006 -0.0004 0.0056 -0.0109 -0.0257 -0.0191 157. H14 (S) 0.0004 0.0006 -0.0001 0.0000 -0.0003 0.0013 0.0020 0.0015 158. H14 (px) 0.0000 -0.0000 -0.0001 -0.0000 -0.0001 0.0009 0.0017 0.0009 159. H14 (py) 0.0000 0.0000 0.0001 -0.0000 -0.0001 0.0001 0.0006 -0.0002 160. H14 (pz) -0.0000 0.0000 0.0000 -0.0001 0.0002 -0.0004 -0.0012 -0.0012 161. H15 (S) 0.0003 0.0001 0.0008 -0.0006 -0.0119 0.0268 0.0519 0.0429 162. H15 (S) -0.0001 -0.0006 -0.0011 -0.0011 -0.0089 0.0200 0.0340 0.0379 163. H15 (px) 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0003 -0.0008 0.0006 164. H15 (py) -0.0000 -0.0001 -0.0001 0.0000 0.0004 -0.0006 -0.0013 -0.0011 165. H15 (pz) -0.0000 -0.0000 0.0000 0.0001 0.0001 -0.0002 -0.0004 -0.0007 166. H16 (S) 0.0003 -0.0003 -0.0013 0.0006 0.0053 -0.0119 -0.0206 -0.0184 167. H16 (S) 0.0007 -0.0001 -0.0018 0.0001 -0.0025 0.0052 0.0049 -0.0005 168. H16 (px) 0.0000 -0.0000 -0.0000 0.0000 -0.0002 0.0008 0.0017 0.0008 169. H16 (py) 0.0000 0.0000 0.0000 -0.0000 0.0001 -0.0004 -0.0007 -0.0012 170. H16 (pz) 0.0000 -0.0000 -0.0000 0.0000 -0.0002 0.0003 0.0011 0.0002 171. H17 (S) -0.0003 -0.0005 -0.0000 0.0003 0.0005 0.0030 -0.0013 -0.0031 172. H17 (S) -0.0005 -0.0007 -0.0004 -0.0000 -0.0022 0.0043 0.0038 -0.0016 173. H17 (px) -0.0000 -0.0000 0.0001 0.0001 0.0005 -0.0003 -0.0004 0.0015 174. H17 (py) -0.0000 0.0000 0.0001 0.0000 -0.0005 0.0011 0.0020 -0.0027 175. H17 (pz) -0.0000 -0.0000 -0.0000 -0.0000 -0.0002 0.0004 0.0010 -0.0012 176. H18 (S) 0.0006 0.0007 0.0002 0.0007 0.0039 -0.0167 -0.0098 -0.0109 177. H18 (S) 0.0005 0.0006 0.0004 0.0009 -0.0016 0.0023 0.0119 0.0014 178. H18 (px) 0.0000 0.0000 0.0000 -0.0001 0.0012 -0.0014 -0.0016 -0.0035 179. H18 (py) 0.0001 0.0001 -0.0000 -0.0001 0.0004 -0.0003 -0.0000 -0.0032 180. H18 (pz) 0.0000 0.0000 0.0000 0.0000 0.0010 -0.0008 -0.0006 -0.0024 AO 89 90 91 92 93 94 95 96 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0257 -0.0046 0.0397 -0.0141 -0.0038 0.0034 0.0011 -0.0007 2. C 1 (S) 0.0555 0.0135 -0.0717 0.0274 0.0104 -0.0048 -0.0023 0.0009 3. C 1 (S) 0.0074 -0.0201 -0.0547 -0.0014 -0.0114 -0.0023 -0.0028 -0.0012 4. C 1 (px) 0.1293 0.0178 -0.1485 0.0919 0.0209 -0.0056 -0.0040 0.0019 5. C 1 (py) -0.0076 -0.0513 0.0677 -0.0199 -0.0352 0.0010 0.0013 -0.0010 6. C 1 (pz) -0.0540 0.1330 0.0029 -0.0380 0.0736 0.0025 -0.0087 0.0044 7. C 1 (px) -0.0212 -0.0355 -0.0026 -0.0107 -0.0210 -0.0007 0.0002 -0.0013 8. C 1 (py) 0.0786 -0.0025 -0.0305 0.0463 -0.0008 -0.0013 0.0002 0.0001 9. C 1 (pz) -0.0085 0.0751 -0.0157 -0.0068 0.0432 0.0006 -0.0047 0.0022 10. C 1 (d5) -0.0080 0.0044 0.0075 -0.0060 0.0036 0.0004 0.0004 0.0000 11. C 1 (d2) -0.0058 0.0556 -0.0046 -0.0062 0.0390 0.0007 -0.0003 0.0013 12. C 1 (d3) -0.0040 -0.0051 0.0060 -0.0033 -0.0026 -0.0001 0.0005 -0.0002 13. C 1 (d4) 0.0311 0.0035 -0.0245 0.0202 0.0024 -0.0006 -0.0002 0.0003 14. C 1 (d1) 0.0388 -0.0078 0.0110 0.0261 -0.0072 -0.0006 0.0005 0.0003 15. C 2 (S) -0.0400 -0.0220 -0.0071 -0.0234 -0.0160 0.0016 -0.0022 -0.0030 16. C 2 (S) 0.0884 0.0522 0.0191 0.0523 0.0341 -0.0021 0.0034 0.0049 17. C 2 (S) 0.0575 0.0508 -0.0072 0.0233 0.0374 -0.0021 0.0001 0.0030 18. C 2 (px) -0.1694 -0.0936 -0.0737 -0.0961 -0.0476 -0.0007 -0.0022 -0.0076 19. C 2 (py) -0.1454 -0.0826 -0.0578 -0.1110 -0.0470 0.0006 -0.0044 -0.0041 20. C 2 (pz) -0.0876 -0.0567 -0.0249 -0.0456 -0.0463 0.0065 0.0037 0.0011 21. C 2 (px) -0.0472 -0.0865 -0.0254 -0.0218 -0.0514 -0.0017 -0.0002 -0.0044 22. C 2 (py) -0.0089 -0.0568 -0.0167 -0.0144 -0.0372 -0.0009 -0.0015 -0.0014 23. C 2 (pz) -0.0419 0.0079 -0.0084 -0.0208 0.0026 0.0031 0.0016 0.0011 24. C 2 (d5) -0.0030 -0.0320 0.0006 -0.0007 -0.0220 0.0000 0.0004 -0.0008 25. C 2 (d2) 0.0238 -0.0127 0.0079 0.0155 -0.0095 -0.0006 0.0004 -0.0000 26. C 2 (d3) 0.0075 -0.0115 0.0099 0.0053 -0.0087 -0.0002 0.0005 -0.0001 27. C 2 (d4) 0.0334 0.0053 -0.0079 0.0227 0.0033 -0.0006 -0.0000 0.0005 28. C 2 (d1) 0.0089 0.0222 0.0108 0.0046 0.0138 0.0003 0.0002 0.0009 29. C 3 (S) 0.0191 -0.0039 0.0039 0.0166 -0.0042 0.0001 0.0006 0.0000 30. C 3 (S) -0.0503 0.0292 -0.0110 -0.0407 0.0253 -0.0001 -0.0017 0.0002 31. C 3 (S) -0.0997 -0.0053 0.0016 -0.0695 0.0010 0.0009 -0.0009 -0.0014 32. C 3 (px) -0.0040 -0.0003 0.0067 -0.0053 0.0019 0.0001 -0.0006 -0.0000 33. C 3 (py) 0.0738 -0.0236 0.0152 0.0646 -0.0219 0.0010 0.0028 0.0003 34. C 3 (pz) -0.0355 -0.0054 0.0052 -0.0245 -0.0025 0.0001 -0.0007 0.0000 35. C 3 (px) -0.0248 0.0719 -0.0031 -0.0172 0.0494 0.0013 -0.0007 0.0016 36. C 3 (py) 0.0308 0.0002 0.0007 0.0181 -0.0015 -0.0003 -0.0000 0.0005 37. C 3 (pz) -0.0208 0.0011 0.0088 -0.0119 0.0014 0.0002 -0.0001 -0.0000 38. C 3 (d5) -0.0066 -0.0025 -0.0018 -0.0050 -0.0019 0.0002 0.0000 -0.0000 39. C 3 (d2) 0.0006 -0.0032 0.0005 0.0011 -0.0014 -0.0001 -0.0000 -0.0001 40. C 3 (d3) 0.0060 0.0013 0.0016 0.0053 0.0011 -0.0002 -0.0001 -0.0001 41. C 3 (d4) -0.0024 -0.0033 0.0006 0.0021 -0.0026 0.0002 0.0002 -0.0002 42. C 3 (d1) 0.0054 0.0045 0.0028 0.0035 0.0025 0.0001 0.0001 0.0002 43. C 4 (S) 0.0164 0.0054 -0.0127 0.0099 0.0040 -0.0000 0.0001 0.0002 44. C 4 (S) -0.0340 -0.0111 0.0212 -0.0260 -0.0096 0.0001 -0.0002 -0.0006 45. C 4 (S) -0.1124 -0.0327 0.0981 -0.0748 -0.0238 0.0011 0.0014 -0.0010 46. C 4 (px) -0.0241 -0.0126 0.0157 -0.0253 -0.0117 -0.0004 -0.0004 -0.0005 47. C 4 (py) 0.0747 0.0240 -0.0659 0.0629 0.0196 -0.0006 0.0013 0.0005 48. C 4 (pz) 0.0305 -0.0138 -0.0170 0.0191 -0.0127 -0.0003 -0.0003 -0.0002 49. C 4 (px) -0.0058 0.0392 -0.0048 -0.0103 0.0253 0.0003 -0.0004 0.0014 50. C 4 (py) 0.0668 0.0314 -0.0546 0.0475 0.0232 -0.0008 -0.0004 0.0006 51. C 4 (pz) 0.0368 -0.0084 -0.0294 0.0236 -0.0072 -0.0004 -0.0003 -0.0001 52. C 4 (d5) -0.0005 -0.0049 0.0009 -0.0001 -0.0027 0.0000 0.0003 -0.0002 53. C 4 (d2) 0.0013 0.0006 0.0001 0.0009 0.0001 0.0000 -0.0000 0.0001 54. C 4 (d3) 0.0031 -0.0049 0.0008 0.0016 -0.0030 -0.0001 0.0002 -0.0001 55. C 4 (d4) 0.0018 -0.0012 -0.0015 0.0029 -0.0005 -0.0000 0.0002 -0.0001 56. C 4 (d1) -0.0044 -0.0006 0.0028 -0.0029 -0.0007 0.0002 0.0002 -0.0001 57. O 5 (S) 0.0006 -0.0017 -0.0016 0.0014 -0.0008 -0.0001 -0.0001 0.0000 58. O 5 (S) -0.0023 0.0018 0.0043 -0.0016 0.0009 0.0004 0.0002 -0.0000 59. O 5 (S) 0.0065 0.0236 0.0011 0.0057 0.0154 0.0009 -0.0002 0.0005 60. O 5 (px) 0.0118 -0.0079 0.0018 0.0176 -0.0067 0.0001 0.0009 -0.0001 61. O 5 (py) 0.0322 -0.0146 0.0088 0.0076 -0.0106 -0.0004 -0.0010 0.0008 62. O 5 (pz) 0.0146 -0.0047 -0.0174 0.0087 -0.0089 -0.0009 0.0001 0.0001 63. O 5 (px) 0.0088 0.0174 0.0014 0.0125 0.0111 0.0002 0.0006 0.0005 64. O 5 (py) 0.0076 -0.0087 0.0125 -0.0059 -0.0064 -0.0001 -0.0006 0.0006 65. O 5 (pz) 0.0106 -0.0089 -0.0111 0.0064 -0.0098 -0.0007 0.0001 -0.0002 66. O 5 (d5) 0.0004 -0.0009 -0.0002 0.0001 -0.0007 0.0000 -0.0000 -0.0000 67. O 5 (d2) -0.0010 -0.0001 0.0006 -0.0006 -0.0001 0.0000 -0.0000 0.0000 68. O 5 (d3) 0.0008 -0.0001 0.0005 0.0006 0.0002 0.0000 0.0000 0.0000 69. O 5 (d4) 0.0009 0.0012 -0.0008 0.0007 0.0008 0.0000 0.0000 0.0001 70. O 5 (d1) 0.0002 -0.0014 0.0010 0.0001 -0.0010 0.0000 0.0000 -0.0000 71. O 6 (S) -0.0047 0.0008 0.0001 -0.0026 0.0013 -0.0000 -0.0000 -0.0001 72. O 6 (S) 0.0093 0.0006 -0.0002 0.0060 -0.0023 -0.0001 0.0002 0.0002 73. O 6 (S) 0.0265 -0.0267 0.0002 0.0193 -0.0222 -0.0008 0.0006 -0.0003 74. O 6 (px) 0.0079 -0.0012 0.0101 0.0167 -0.0030 -0.0001 0.0004 0.0001 75. O 6 (py) -0.0367 0.0019 -0.0166 -0.0393 0.0035 -0.0011 -0.0017 -0.0007 76. O 6 (pz) 0.0499 0.0113 0.0217 0.0452 0.0103 -0.0008 0.0001 0.0005 77. O 6 (px) 0.0136 -0.0045 0.0094 0.0173 -0.0050 -0.0000 0.0005 0.0001 78. O 6 (py) -0.0337 0.0048 -0.0121 -0.0329 0.0055 -0.0006 -0.0013 -0.0005 79. O 6 (pz) 0.0425 0.0049 0.0139 0.0366 0.0050 -0.0007 0.0001 0.0003 80. O 6 (d5) -0.0000 -0.0002 0.0004 0.0001 -0.0001 -0.0000 -0.0000 0.0000 81. O 6 (d2) -0.0011 0.0001 -0.0005 -0.0010 -0.0000 0.0000 -0.0000 -0.0000 82. O 6 (d3) -0.0008 -0.0003 -0.0007 -0.0009 -0.0003 -0.0000 -0.0000 -0.0000 83. O 6 (d4) 0.0004 -0.0007 -0.0005 0.0001 -0.0005 -0.0000 0.0000 -0.0000 84. O 6 (d1) 0.0008 -0.0000 -0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 85. O 7 (S) 0.0342 0.0154 -0.0130 0.0177 0.0087 0.0017 -0.0013 -0.0003 86. O 7 (S) -0.0799 -0.0305 0.0344 -0.0611 -0.0240 -0.0027 0.0025 -0.0002 87. O 7 (S) -0.1284 -0.0796 0.0513 -0.0908 -0.0586 -0.0016 0.0036 -0.0021 88. O 7 (px) -0.0334 -0.0423 0.2780 -0.0298 -0.0437 0.0039 0.0084 0.0003 89. O 7 (py) 0.6957 -0.0411 -0.0564 0.4640 -0.0398 -0.0137 0.0032 0.0077 90. O 7 (pz) -0.0411 0.7374 -0.0666 -0.0469 0.4994 0.0083 -0.0095 0.0200 91. O 7 (px) -0.0564 -0.0666 0.1548 -0.0399 -0.0525 0.0021 0.0046 -0.0013 92. O 7 (py) 0.4640 -0.0469 -0.0399 0.3137 -0.0396 -0.0092 0.0024 0.0045 93. O 7 (pz) -0.0398 0.4994 -0.0525 -0.0396 0.3409 0.0056 -0.0065 0.0131 94. O 7 (d5) -0.0137 0.0083 0.0021 -0.0092 0.0056 0.0006 -0.0001 0.0001 95. O 7 (d2) 0.0032 -0.0095 0.0046 0.0024 -0.0065 -0.0001 0.0005 -0.0002 96. O 7 (d3) 0.0077 0.0200 -0.0013 0.0045 0.0131 0.0001 -0.0002 0.0007 97. O 7 (d4) -0.0146 0.0031 -0.0033 -0.0093 0.0026 0.0001 -0.0002 -0.0001 98. O 7 (d1) -0.0055 0.0015 0.0093 -0.0039 0.0005 0.0002 0.0002 0.0000 99. O 8 (S) -0.0081 -0.0028 -0.0019 -0.0062 -0.0017 0.0003 -0.0005 -0.0000 100. O 8 (S) 0.0126 0.0049 0.0053 0.0144 0.0042 -0.0005 0.0007 0.0003 101. O 8 (S) 0.0405 0.0102 -0.0051 0.0346 0.0082 -0.0006 0.0002 0.0007 102. O 8 (px) 0.0004 0.0140 0.0697 0.0013 0.0119 -0.0027 0.0035 0.0011 103. O 8 (py) 0.0010 0.0539 -0.0649 -0.0132 0.0399 0.0021 0.0021 -0.0007 104. O 8 (pz) 0.0656 -0.1372 0.0024 0.0563 -0.1180 -0.0019 -0.0049 -0.0017 105. O 8 (px) 0.0140 0.0191 0.0483 0.0089 0.0140 -0.0017 0.0021 0.0013 106. O 8 (py) -0.0075 0.0419 -0.0489 -0.0134 0.0310 0.0017 0.0010 -0.0004 107. O 8 (pz) 0.0543 -0.1180 0.0022 0.0457 -0.0959 -0.0016 -0.0025 -0.0017 108. O 8 (d5) 0.0006 -0.0004 -0.0000 0.0007 -0.0008 0.0000 -0.0002 0.0000 109. O 8 (d2) 0.0003 0.0004 0.0002 0.0005 -0.0006 -0.0000 -0.0002 0.0001 110. O 8 (d3) -0.0014 -0.0010 0.0006 -0.0009 -0.0014 0.0001 -0.0002 -0.0000 111. O 8 (d4) 0.0036 0.0010 -0.0006 0.0029 0.0008 -0.0002 -0.0000 0.0001 112. O 8 (d1) 0.0004 0.0002 0.0000 -0.0001 0.0004 -0.0001 0.0002 -0.0000 113. C 9 (S) -0.0045 -0.0036 0.0017 -0.0061 -0.0029 0.0001 -0.0000 -0.0002 114. C 9 (S) 0.0150 0.0048 -0.0063 0.0150 0.0033 -0.0004 0.0001 0.0003 115. C 9 (S) 0.0235 0.0386 -0.0228 0.0187 0.0258 0.0001 -0.0001 0.0015 116. C 9 (px) 0.0231 0.0174 -0.0181 0.0234 0.0131 0.0001 0.0003 0.0005 117. C 9 (py) -0.0169 -0.0088 0.0169 -0.0171 -0.0084 0.0002 -0.0003 -0.0003 118. C 9 (pz) 0.0027 0.0074 0.0020 0.0025 0.0078 0.0001 0.0003 0.0002 119. C 9 (px) 0.0156 0.0169 -0.0206 0.0129 0.0117 0.0003 -0.0003 0.0006 120. C 9 (py) 0.0009 -0.0202 0.0199 -0.0011 -0.0156 -0.0004 -0.0000 -0.0003 121. C 9 (pz) 0.0071 0.0131 0.0018 0.0051 0.0106 -0.0001 0.0002 0.0005 122. C 9 (d5) 0.0025 -0.0004 -0.0006 0.0018 -0.0005 -0.0001 -0.0000 0.0000 123. C 9 (d2) 0.0025 0.0000 -0.0010 0.0019 -0.0001 -0.0000 0.0000 0.0000 124. C 9 (d3) -0.0016 0.0003 0.0004 -0.0012 0.0002 0.0000 0.0000 -0.0000 125. C 9 (d4) 0.0031 0.0008 -0.0014 0.0026 0.0007 -0.0001 0.0001 0.0000 126. C 9 (d1) 0.0034 -0.0004 -0.0009 0.0024 -0.0003 -0.0001 0.0000 0.0000 127. H10 (S) 0.0079 -0.0070 -0.0052 0.0065 -0.0074 -0.0003 -0.0002 -0.0001 128. H10 (S) 0.0013 0.0100 -0.0061 -0.0000 0.0069 0.0001 -0.0001 0.0002 129. H10 (px) 0.0006 0.0006 -0.0005 0.0006 0.0005 0.0000 0.0000 0.0000 130. H10 (py) -0.0011 -0.0007 0.0010 -0.0009 -0.0006 0.0000 -0.0000 -0.0000 131. H10 (pz) -0.0003 0.0004 -0.0004 -0.0001 0.0002 0.0000 -0.0000 0.0000 132. H11 (S) 0.0039 0.0000 -0.0023 0.0030 0.0014 -0.0004 0.0000 0.0001 133. H11 (S) 0.0070 -0.0126 -0.0095 0.0047 -0.0087 -0.0002 -0.0004 -0.0003 134. H11 (px) 0.0015 -0.0002 -0.0013 0.0014 -0.0001 -0.0000 -0.0000 0.0000 135. H11 (py) -0.0014 0.0001 0.0012 -0.0011 0.0001 0.0000 0.0000 0.0000 136. H11 (pz) -0.0005 0.0003 0.0006 -0.0003 0.0003 0.0000 0.0000 0.0000 137. H12 (S) -0.0179 -0.0047 0.0166 -0.0156 -0.0044 0.0003 -0.0001 -0.0002 138. H12 (S) -0.0274 -0.0015 0.0107 -0.0224 -0.0012 0.0006 -0.0002 -0.0003 139. H12 (px) 0.0006 0.0003 -0.0003 0.0005 0.0002 -0.0000 -0.0000 0.0000 140. H12 (py) -0.0004 0.0002 -0.0005 -0.0003 0.0002 0.0000 -0.0000 -0.0000 141. H12 (pz) 0.0000 0.0001 -0.0002 0.0001 0.0002 0.0000 0.0000 0.0000 142. C13 (S) -0.0029 -0.0045 0.0117 -0.0032 -0.0057 0.0005 0.0001 0.0001 143. C13 (S) 0.0086 0.0128 -0.0223 0.0084 0.0133 -0.0012 -0.0006 -0.0002 144. C13 (S) 0.0298 0.0611 -0.0291 0.0211 0.0429 -0.0003 -0.0010 0.0017 145. C13 (px) 0.0013 -0.0088 0.0451 -0.0084 -0.0139 0.0032 0.0002 0.0012 146. C13 (py) -0.0024 0.0152 0.0032 -0.0012 0.0148 0.0001 -0.0004 -0.0006 147. C13 (pz) 0.0111 -0.0077 0.0047 0.0134 -0.0034 -0.0012 0.0008 -0.0010 148. C13 (px) 0.0152 0.0060 0.0152 0.0049 0.0020 0.0008 -0.0000 0.0007 149. C13 (py) -0.0009 0.0348 0.0008 0.0004 0.0249 0.0006 -0.0002 0.0006 150. C13 (pz) 0.0267 -0.0136 0.0013 0.0196 -0.0093 -0.0009 0.0005 -0.0004 151. C13 (d5) -0.0013 -0.0016 -0.0012 -0.0008 -0.0014 0.0002 0.0000 0.0001 152. C13 (d2) 0.0021 0.0009 0.0012 0.0007 0.0007 -0.0001 -0.0002 -0.0001 153. C13 (d3) -0.0049 -0.0031 0.0006 -0.0030 -0.0020 0.0001 0.0001 -0.0001 154. C13 (d4) 0.0061 0.0024 0.0015 0.0042 0.0016 -0.0001 0.0002 0.0002 155. C13 (d1) 0.0032 0.0007 0.0024 0.0022 -0.0000 0.0001 0.0001 0.0001 156. H14 (S) -0.0046 0.0016 -0.0139 -0.0065 0.0003 0.0010 -0.0005 0.0009 157. H14 (S) -0.0026 -0.0432 0.0030 -0.0015 -0.0318 0.0006 0.0008 -0.0004 158. H14 (px) -0.0001 0.0026 0.0008 -0.0004 0.0016 0.0001 -0.0000 0.0001 159. H14 (py) -0.0004 0.0003 0.0000 -0.0002 0.0003 0.0000 -0.0000 -0.0000 160. H14 (pz) -0.0000 -0.0009 -0.0008 -0.0001 -0.0005 -0.0000 -0.0000 -0.0000 161. H15 (S) 0.0123 0.0068 0.0312 0.0057 0.0040 0.0010 0.0002 0.0001 162. H15 (S) 0.0059 -0.0121 0.0269 0.0045 -0.0099 0.0005 0.0006 -0.0002 163. H15 (px) -0.0014 -0.0014 0.0004 -0.0012 -0.0012 0.0000 0.0000 0.0000 164. H15 (py) 0.0013 0.0011 -0.0009 0.0011 0.0008 -0.0000 -0.0000 0.0000 165. H15 (pz) 0.0004 0.0004 -0.0005 0.0004 0.0003 -0.0001 -0.0000 -0.0000 166. H16 (S) 0.0007 -0.0047 -0.0113 0.0013 -0.0040 -0.0007 -0.0001 0.0000 167. H16 (S) -0.0332 0.0109 0.0013 -0.0238 0.0075 0.0004 -0.0005 -0.0000 168. H16 (px) 0.0025 -0.0018 0.0009 0.0015 -0.0015 0.0000 0.0000 0.0000 169. H16 (py) -0.0004 -0.0003 -0.0007 -0.0001 -0.0001 -0.0000 0.0000 -0.0000 170. H16 (pz) 0.0001 -0.0001 0.0004 0.0002 0.0001 -0.0000 -0.0000 -0.0001 171. H17 (S) 0.0044 -0.0273 0.0005 -0.0001 -0.0211 -0.0001 0.0002 -0.0009 172. H17 (S) 0.0026 -0.0142 0.0008 0.0016 -0.0093 0.0000 0.0006 -0.0005 173. H17 (px) -0.0015 -0.0016 0.0010 -0.0011 -0.0011 0.0000 0.0000 -0.0001 174. H17 (py) 0.0023 -0.0006 -0.0020 0.0020 -0.0003 -0.0000 0.0000 -0.0000 175. H17 (pz) 0.0013 0.0007 -0.0009 0.0012 0.0008 -0.0000 0.0000 0.0000 176. H18 (S) -0.0002 -0.0932 0.0029 0.0076 -0.0728 0.0035 0.0060 0.0021 177. H18 (S) -0.0034 -0.0954 0.0083 0.0023 -0.0692 0.0010 0.0026 -0.0011 178. H18 (px) -0.0032 0.0001 -0.0019 -0.0018 0.0003 0.0000 -0.0000 -0.0001 179. H18 (py) -0.0056 -0.0020 -0.0013 -0.0042 -0.0012 0.0001 -0.0001 -0.0001 180. H18 (pz) -0.0028 -0.0012 -0.0008 -0.0019 -0.0003 -0.0001 -0.0004 -0.0004 AO 97 98 99 100 101 102 103 104 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0036 0.0045 0.0139 -0.0229 -0.0142 -0.0768 -0.0590 -0.0260 2. C 1 (S) 0.0052 -0.0079 -0.0151 0.0253 -0.0286 0.1921 0.1264 0.0552 3. C 1 (S) 0.0032 -0.0069 0.0076 -0.0023 -0.0199 0.0148 0.0825 0.0336 4. C 1 (px) 0.0018 -0.0129 0.0344 -0.0671 -0.0021 -0.1334 -0.2396 -0.1189 5. C 1 (py) -0.0063 -0.0035 0.0329 -0.0685 -0.0244 -0.2379 -0.0659 -0.1593 6. C 1 (pz) 0.0007 0.0005 0.0145 -0.0295 -0.0119 -0.1210 -0.1565 0.2771 7. C 1 (px) 0.0015 -0.0012 0.0047 -0.0370 -0.0396 0.0857 -0.0495 -0.0139 8. C 1 (py) -0.0014 -0.0032 0.0107 -0.0439 -0.0509 -0.0420 0.1635 -0.0118 9. C 1 (pz) 0.0010 0.0001 0.0048 -0.0195 -0.0244 -0.0188 -0.0133 0.1689 10. C 1 (d5) -0.0002 0.0005 0.0042 -0.0081 -0.0084 0.0086 -0.0013 -0.0236 11. C 1 (d2) 0.0002 0.0001 -0.0059 0.0109 0.0098 0.0063 0.0190 -0.0372 12. C 1 (d3) 0.0001 0.0001 -0.0035 0.0068 0.0051 0.0215 -0.0089 -0.0260 13. C 1 (d4) -0.0002 -0.0011 -0.0022 0.0035 0.0072 -0.0544 0.0593 0.0102 14. C 1 (d1) -0.0011 0.0008 -0.0148 0.0270 0.0242 0.0218 -0.0030 0.0192 15. C 2 (S) 0.0007 -0.0035 0.0007 -0.0028 0.0039 -0.0101 0.0017 0.0013 16. C 2 (S) -0.0016 0.0058 -0.0030 0.0043 -0.0038 0.0356 -0.0007 -0.0035 17. C 2 (S) -0.0022 0.0043 0.0017 0.0005 -0.0055 0.0176 0.0026 -0.0094 18. C 2 (px) 0.0109 -0.0046 0.0057 -0.0104 -0.0093 -0.0569 0.0044 0.0017 19. C 2 (py) -0.0017 -0.0022 0.0037 -0.0071 -0.0090 -0.0414 0.0075 -0.0022 20. C 2 (pz) 0.0018 -0.0045 0.0019 -0.0039 0.0005 -0.0276 0.0037 0.0135 21. C 2 (px) 0.0050 -0.0019 0.0002 -0.0083 -0.0121 -0.0014 0.0172 0.0355 22. C 2 (py) -0.0023 -0.0005 0.0021 -0.0026 0.0005 -0.0181 -0.0201 0.0148 23. C 2 (pz) 0.0012 -0.0020 0.0000 -0.0004 0.0033 -0.0084 0.0032 -0.0190 24. C 2 (d5) 0.0000 -0.0003 0.0000 -0.0004 -0.0011 0.0013 -0.0017 0.0078 25. C 2 (d2) -0.0009 0.0004 -0.0003 0.0007 0.0012 0.0008 -0.0010 0.0051 26. C 2 (d3) -0.0002 0.0005 -0.0002 0.0004 -0.0002 0.0027 -0.0017 0.0039 27. C 2 (d4) -0.0003 -0.0007 -0.0004 0.0007 0.0037 -0.0062 0.0000 0.0020 28. C 2 (d1) -0.0004 0.0008 -0.0004 0.0008 0.0007 0.0021 0.0030 -0.0031 29. C 3 (S) 0.0004 -0.0007 -0.0002 -0.0000 0.0021 0.0008 -0.0021 0.0021 30. C 3 (S) -0.0011 0.0015 0.0007 -0.0008 -0.0048 0.0016 0.0063 -0.0115 31. C 3 (S) 0.0002 0.0017 -0.0006 -0.0013 -0.0083 -0.0044 0.0218 -0.0080 32. C 3 (px) 0.0001 -0.0000 0.0002 -0.0007 -0.0008 -0.0014 -0.0024 -0.0039 33. C 3 (py) 0.0024 -0.0032 -0.0008 0.0012 0.0086 0.0010 -0.0125 0.0166 34. C 3 (pz) -0.0007 0.0004 0.0009 -0.0020 -0.0034 -0.0014 -0.0077 -0.0068 35. C 3 (px) 0.0007 -0.0003 -0.0004 0.0024 0.0029 0.0012 0.0032 -0.0391 36. C 3 (py) -0.0002 -0.0005 0.0017 -0.0027 -0.0014 0.0021 -0.0114 -0.0013 37. C 3 (pz) 0.0002 0.0002 0.0003 -0.0024 -0.0046 0.0067 -0.0010 -0.0006 38. C 3 (d5) 0.0000 -0.0001 0.0002 -0.0005 -0.0013 -0.0005 0.0007 -0.0003 39. C 3 (d2) -0.0001 0.0000 0.0000 0.0001 0.0031 -0.0023 0.0009 0.0002 40. C 3 (d3) 0.0001 -0.0001 0.0001 0.0001 0.0007 0.0010 -0.0012 -0.0001 41. C 3 (d4) 0.0004 -0.0004 -0.0000 0.0000 0.0007 -0.0014 0.0005 0.0027 42. C 3 (d1) -0.0004 0.0002 -0.0008 0.0013 0.0027 0.0032 0.0024 0.0034 43. C 4 (S) 0.0001 0.0007 -0.0022 0.0050 0.0016 -0.0077 0.0270 0.0107 44. C 4 (S) 0.0000 -0.0011 0.0050 -0.0107 -0.0073 0.0051 -0.0491 -0.0223 45. C 4 (S) 0.0001 0.0026 0.0005 0.0036 0.0068 0.1191 -0.2600 -0.0711 46. C 4 (px) 0.0004 -0.0011 -0.0025 0.0049 0.0057 -0.0014 -0.0008 -0.0150 47. C 4 (py) 0.0004 0.0022 -0.0092 0.0230 0.0275 -0.0122 0.0949 0.0366 48. C 4 (pz) 0.0008 0.0016 -0.0047 0.0121 0.0127 -0.0063 0.0616 -0.0120 49. C 4 (px) 0.0001 -0.0014 -0.0075 0.0265 0.0341 -0.0325 -0.0229 -0.0571 50. C 4 (py) 0.0002 -0.0006 0.0032 -0.0074 -0.0110 -0.0265 0.1173 0.0270 51. C 4 (pz) 0.0002 -0.0004 -0.0023 0.0058 0.0060 -0.0460 0.0860 0.0097 52. C 4 (d5) -0.0000 0.0002 -0.0003 0.0005 0.0012 0.0021 0.0037 -0.0100 53. C 4 (d2) 0.0000 0.0002 0.0000 -0.0003 -0.0024 0.0034 0.0000 0.0009 54. C 4 (d3) -0.0001 -0.0003 -0.0005 0.0003 -0.0006 0.0001 0.0059 -0.0102 55. C 4 (d4) -0.0000 0.0001 0.0014 -0.0015 -0.0000 0.0010 -0.0041 -0.0032 56. C 4 (d1) 0.0001 0.0005 -0.0019 0.0020 -0.0011 0.0065 0.0082 0.0044 57. O 5 (S) -0.0003 -0.0000 0.0001 -0.0005 0.0020 0.0014 -0.0036 -0.0040 58. O 5 (S) 0.0008 0.0002 -0.0004 0.0009 -0.0032 -0.0004 0.0067 0.0091 59. O 5 (S) 0.0013 0.0000 0.0008 -0.0020 -0.0058 -0.0125 0.0310 0.0189 60. O 5 (px) 0.0010 -0.0013 0.0017 -0.0031 -0.0041 0.0015 -0.0164 -0.0167 61. O 5 (py) -0.0009 -0.0002 0.0047 -0.0093 -0.0265 0.0079 -0.0367 -0.0499 62. O 5 (pz) 0.0012 -0.0014 0.0008 0.0006 -0.0267 0.0012 -0.0019 0.0113 63. O 5 (px) 0.0008 -0.0010 -0.0001 0.0002 -0.0002 0.0101 -0.0166 -0.0217 64. O 5 (py) -0.0007 -0.0001 0.0026 -0.0060 -0.0193 0.0167 -0.0394 -0.0452 65. O 5 (pz) 0.0008 -0.0010 0.0013 -0.0023 -0.0222 0.0030 -0.0035 0.0103 66. O 5 (d5) 0.0000 0.0000 -0.0000 -0.0001 -0.0008 0.0001 0.0011 -0.0008 67. O 5 (d2) -0.0000 -0.0000 0.0000 -0.0002 -0.0006 0.0004 -0.0017 -0.0001 68. O 5 (d3) -0.0001 0.0000 0.0001 -0.0002 0.0003 0.0001 -0.0007 -0.0005 69. O 5 (d4) 0.0000 0.0000 0.0001 -0.0001 -0.0006 -0.0000 0.0008 -0.0005 70. O 5 (d1) 0.0000 -0.0001 0.0001 -0.0002 -0.0001 0.0001 -0.0015 -0.0001 71. O 6 (S) 0.0001 0.0001 0.0001 -0.0003 -0.0003 -0.0004 -0.0002 -0.0018 72. O 6 (S) -0.0001 -0.0002 -0.0003 0.0006 0.0003 0.0010 0.0008 0.0019 73. O 6 (S) -0.0006 -0.0001 -0.0003 0.0003 0.0002 0.0008 -0.0012 0.0194 74. O 6 (px) 0.0000 -0.0001 0.0004 -0.0010 -0.0008 0.0021 -0.0045 -0.0067 75. O 6 (py) -0.0008 0.0015 0.0002 -0.0008 0.0012 -0.0045 0.0089 -0.0053 76. O 6 (pz) -0.0005 -0.0001 -0.0018 0.0019 0.0194 0.0067 0.0053 0.0058 77. O 6 (px) -0.0000 -0.0002 0.0002 -0.0008 -0.0004 0.0022 -0.0039 -0.0022 78. O 6 (py) -0.0004 0.0011 -0.0002 0.0002 0.0015 -0.0037 0.0082 -0.0061 79. O 6 (pz) -0.0005 0.0000 -0.0014 0.0021 0.0154 0.0025 0.0041 0.0062 80. O 6 (d5) -0.0000 0.0000 -0.0000 -0.0000 0.0002 0.0002 0.0001 0.0000 81. O 6 (d2) 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0001 0.0001 -0.0002 82. O 6 (d3) 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0001 0.0001 0.0001 83. O 6 (d4) 0.0000 -0.0000 -0.0000 0.0001 0.0003 -0.0001 0.0000 0.0005 84. O 6 (d1) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0003 85. O 7 (S) -0.0028 -0.0013 -0.0023 0.0029 0.0066 0.0296 -0.0130 -0.0041 86. O 7 (S) 0.0061 0.0029 0.0048 -0.0088 -0.0117 -0.0647 0.0269 0.0060 87. O 7 (S) 0.0064 0.0043 0.0020 0.0032 0.0015 -0.1379 0.0795 0.0332 88. O 7 (px) -0.0081 0.0187 -0.0082 0.0193 -0.0020 0.1010 -0.0456 0.0072 89. O 7 (py) -0.0146 -0.0055 -0.0081 0.0126 0.0405 0.0004 0.0010 0.0656 90. O 7 (pz) 0.0031 0.0015 -0.0028 0.0049 0.0102 0.0140 0.0539 -0.1372 91. O 7 (px) -0.0033 0.0093 -0.0019 0.0053 -0.0051 0.0697 -0.0649 0.0024 92. O 7 (py) -0.0093 -0.0039 -0.0062 0.0144 0.0346 0.0013 -0.0132 0.0563 93. O 7 (pz) 0.0026 0.0005 -0.0017 0.0042 0.0082 0.0119 0.0399 -0.1180 94. O 7 (d5) 0.0001 0.0002 0.0003 -0.0005 -0.0006 -0.0027 0.0021 -0.0019 95. O 7 (d2) -0.0002 0.0002 -0.0005 0.0007 0.0002 0.0035 0.0021 -0.0049 96. O 7 (d3) -0.0001 0.0000 -0.0000 0.0003 0.0007 0.0011 -0.0007 -0.0017 97. O 7 (d4) 0.0008 -0.0001 -0.0007 0.0007 -0.0008 0.0043 0.0014 0.0001 98. O 7 (d1) -0.0001 0.0009 -0.0009 0.0014 -0.0001 0.0051 0.0009 0.0030 99. O 8 (S) -0.0007 -0.0009 2.0882 -0.1688 -0.2516 0.0309 0.0255 0.0112 100. O 8 (S) 0.0007 0.0014 -0.1688 0.4581 0.4697 -0.0661 -0.0580 -0.0254 101. O 8 (S) -0.0008 -0.0001 -0.2516 0.4697 0.5126 -0.1627 -0.1180 -0.0538 102. O 8 (px) 0.0043 0.0051 0.0309 -0.0661 -0.1627 0.6695 -0.0957 -0.0218 103. O 8 (py) 0.0014 0.0009 0.0255 -0.0580 -0.1180 -0.0957 0.6924 0.0320 104. O 8 (pz) 0.0001 0.0030 0.0112 -0.0254 -0.0538 -0.0218 0.0320 0.5738 105. O 8 (px) 0.0018 0.0030 0.0306 -0.0795 -0.1337 0.4110 -0.0907 -0.0270 106. O 8 (py) 0.0008 0.0002 0.0232 -0.0642 -0.0936 -0.0969 0.4309 0.0129 107. O 8 (pz) -0.0005 0.0016 0.0101 -0.0277 -0.0415 -0.0288 0.0144 0.3665 108. O 8 (d5) -0.0001 -0.0000 -0.0005 0.0011 0.0036 -0.0111 -0.0104 0.0088 109. O 8 (d2) 0.0001 0.0002 -0.0002 0.0004 -0.0019 0.0074 -0.0001 0.0194 110. O 8 (d3) 0.0001 0.0002 0.0002 -0.0006 -0.0025 -0.0001 0.0074 0.0174 111. O 8 (d4) 0.0002 -0.0000 -0.0001 0.0004 -0.0006 0.0191 -0.0164 0.0004 112. O 8 (d1) 0.0002 0.0001 -0.0009 0.0018 -0.0031 0.0168 0.0192 -0.0003 113. C 9 (S) 0.0000 0.0000 -0.0008 0.0019 0.0001 -0.0044 0.0083 -0.0023 114. C 9 (S) 0.0000 -0.0002 0.0022 -0.0045 -0.0048 0.0160 -0.0269 0.0090 115. C 9 (S) 0.0002 -0.0009 -0.0008 0.0073 0.0094 -0.0053 -0.0066 -0.0123 116. C 9 (px) -0.0004 0.0000 -0.0010 0.0035 0.0094 -0.0125 -0.0111 0.0192 117. C 9 (py) -0.0001 -0.0004 -0.0042 0.0083 0.0170 -0.0190 0.0265 0.0018 118. C 9 (pz) -0.0004 -0.0002 -0.0008 -0.0004 0.0121 -0.0005 0.0004 -0.0105 119. C 9 (px) -0.0003 -0.0005 -0.0064 0.0146 0.0223 -0.0491 0.0154 0.0098 120. C 9 (py) -0.0003 0.0002 0.0011 -0.0025 -0.0008 0.0301 -0.0307 0.0161 121. C 9 (pz) -0.0003 -0.0003 -0.0003 0.0021 0.0094 0.0133 -0.0183 -0.0224 122. C 9 (d5) 0.0000 0.0000 0.0000 0.0004 -0.0000 0.0021 -0.0007 -0.0000 123. C 9 (d2) 0.0000 0.0001 -0.0007 0.0013 0.0014 0.0000 0.0013 -0.0002 124. C 9 (d3) -0.0000 -0.0000 -0.0002 0.0002 0.0004 -0.0019 0.0025 -0.0003 125. C 9 (d4) -0.0000 0.0001 -0.0003 0.0006 0.0006 0.0036 -0.0029 0.0002 126. C 9 (d1) -0.0000 0.0001 -0.0000 0.0004 0.0002 0.0021 0.0012 0.0010 127. H10 (S) 0.0004 0.0001 0.0015 -0.0013 -0.0122 0.0087 -0.0047 0.0092 128. H10 (S) 0.0002 0.0000 -0.0023 0.0050 0.0042 -0.0057 0.0135 -0.0204 129. H10 (px) -0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0006 -0.0002 0.0000 130. H10 (py) -0.0000 0.0000 -0.0000 0.0002 0.0006 -0.0008 0.0002 0.0009 131. H10 (pz) 0.0000 -0.0000 -0.0001 -0.0001 -0.0004 -0.0004 -0.0004 0.0001 132. H11 (S) 0.0001 0.0001 0.0028 -0.0077 -0.0116 0.0210 -0.0143 -0.0062 133. H11 (S) -0.0003 -0.0003 -0.0053 0.0099 0.0145 -0.0424 0.0119 0.0208 134. H11 (px) -0.0000 -0.0000 -0.0003 0.0003 0.0005 -0.0019 -0.0004 0.0018 135. H11 (py) 0.0000 0.0000 0.0002 -0.0006 -0.0005 0.0026 -0.0021 -0.0021 136. H11 (pz) -0.0000 0.0000 0.0002 -0.0004 -0.0002 0.0013 0.0001 -0.0001 137. H12 (S) -0.0001 -0.0006 -0.0024 0.0037 0.0137 -0.0149 0.0123 -0.0032 138. H12 (S) -0.0000 -0.0002 -0.0018 0.0029 0.0064 -0.0264 0.0169 -0.0120 139. H12 (px) -0.0000 -0.0000 0.0001 0.0000 0.0002 -0.0003 -0.0009 0.0004 140. H12 (py) 0.0000 0.0000 0.0001 -0.0003 -0.0008 -0.0006 0.0012 0.0000 141. H12 (pz) -0.0000 -0.0000 0.0001 -0.0003 -0.0002 -0.0002 0.0003 0.0001 142. C13 (S) -0.0010 0.0002 -0.0002 0.0003 -0.0004 0.0034 -0.0014 0.0011 143. C13 (S) 0.0021 -0.0006 0.0001 -0.0008 0.0016 -0.0078 0.0054 -0.0022 144. C13 (S) 0.0010 -0.0015 0.0005 0.0027 0.0098 -0.0189 -0.0057 -0.0254 145. C13 (px) -0.0067 0.0005 -0.0016 0.0025 0.0053 0.0183 -0.0040 0.0045 146. C13 (py) 0.0016 0.0007 -0.0002 0.0002 0.0028 -0.0007 0.0010 -0.0042 147. C13 (pz) 0.0006 -0.0002 -0.0002 -0.0003 0.0033 -0.0009 -0.0013 0.0031 148. C13 (px) -0.0030 0.0006 -0.0012 0.0004 0.0001 0.0139 0.0081 0.0043 149. C13 (py) 0.0009 0.0001 0.0000 0.0005 0.0021 -0.0048 0.0009 -0.0153 150. C13 (pz) -0.0006 -0.0001 -0.0000 0.0013 0.0047 -0.0079 -0.0065 0.0082 151. C13 (d5) -0.0000 -0.0002 0.0000 -0.0000 0.0002 -0.0013 0.0007 0.0011 152. C13 (d2) -0.0002 0.0000 -0.0001 0.0001 0.0002 0.0012 -0.0005 -0.0006 153. C13 (d3) 0.0001 0.0000 0.0000 -0.0000 -0.0001 -0.0004 -0.0000 0.0005 154. C13 (d4) 0.0001 0.0002 -0.0001 0.0002 0.0001 0.0024 -0.0010 0.0003 155. C13 (d1) -0.0002 -0.0001 -0.0002 0.0002 0.0007 0.0017 -0.0009 0.0008 156. H14 (S) -0.0001 -0.0005 0.0002 0.0000 -0.0009 -0.0057 0.0040 0.0001 157. H14 (S) -0.0005 -0.0003 0.0004 0.0000 -0.0009 -0.0071 -0.0065 0.0153 158. H14 (px) -0.0002 0.0000 -0.0000 0.0001 0.0002 0.0004 0.0004 -0.0005 159. H14 (py) 0.0001 0.0000 -0.0000 0.0000 0.0001 0.0002 0.0001 -0.0000 160. H14 (pz) 0.0000 -0.0000 0.0000 -0.0001 -0.0001 -0.0003 -0.0002 0.0001 161. H15 (S) -0.0024 0.0009 -0.0012 0.0016 0.0061 0.0157 -0.0041 0.0007 162. H15 (S) -0.0013 0.0008 -0.0005 0.0011 0.0024 0.0143 -0.0086 0.0051 163. H15 (px) -0.0001 0.0000 -0.0000 -0.0000 -0.0005 0.0009 -0.0006 0.0001 164. H15 (py) 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0000 -0.0002 165. H15 (pz) 0.0001 -0.0000 -0.0000 -0.0000 -0.0001 -0.0001 0.0002 -0.0002 166. H16 (S) -0.0007 -0.0009 0.0001 -0.0007 -0.0007 -0.0045 0.0028 0.0006 167. H16 (S) -0.0001 0.0001 0.0006 -0.0010 -0.0026 -0.0030 -0.0010 -0.0118 168. H16 (px) -0.0002 -0.0000 -0.0001 0.0002 0.0003 0.0003 0.0002 0.0010 169. H16 (py) 0.0000 -0.0001 0.0000 -0.0001 0.0001 -0.0001 -0.0000 0.0002 170. H16 (pz) 0.0000 0.0000 -0.0000 0.0000 0.0001 0.0004 0.0002 -0.0000 171. H17 (S) 0.0005 0.0010 -0.0016 0.0057 0.0091 0.0034 0.0398 -0.0429 172. H17 (S) 0.0003 0.0008 -0.0010 0.0013 0.0015 0.0119 0.0284 -0.0268 173. H17 (px) 0.0000 0.0000 -0.0001 -0.0005 -0.0008 0.0009 0.0010 0.0008 174. H17 (py) 0.0000 0.0000 -0.0004 0.0007 0.0007 -0.0009 0.0035 0.0029 175. H17 (pz) -0.0000 -0.0000 -0.0002 0.0003 0.0000 -0.0002 0.0009 0.0013 176. H18 (S) -0.0007 -0.0006 0.0002 -0.0006 -0.0016 -0.0031 -0.0064 0.0330 177. H18 (S) -0.0004 -0.0005 0.0003 -0.0004 -0.0013 -0.0093 -0.0018 0.0361 178. H18 (px) 0.0002 -0.0001 0.0004 -0.0003 0.0002 -0.0034 -0.0009 -0.0004 179. H18 (py) -0.0000 -0.0000 0.0000 -0.0001 -0.0004 -0.0014 0.0011 -0.0004 180. H18 (pz) 0.0001 -0.0002 0.0000 -0.0002 -0.0001 -0.0002 -0.0001 -0.0001 AO 105 106 107 108 109 110 111 112 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0462 -0.0254 -0.0113 0.0030 -0.0027 -0.0022 -0.0011 -0.0063 2. C 1 (S) 0.1063 0.0492 0.0212 -0.0054 0.0051 0.0038 0.0024 0.0121 3. C 1 (S) 0.0047 0.0387 0.0146 -0.0014 0.0018 0.0024 -0.0020 0.0044 4. C 1 (px) -0.0613 -0.1241 -0.0635 0.0048 -0.0059 -0.0083 0.0063 -0.0127 5. C 1 (py) -0.1178 -0.0356 -0.0943 0.0032 -0.0096 -0.0045 -0.0112 -0.0088 6. C 1 (pz) -0.0635 -0.0921 0.1682 0.0108 0.0099 0.0083 -0.0003 -0.0099 7. C 1 (px) 0.0549 -0.0316 -0.0073 -0.0010 0.0003 -0.0010 0.0036 0.0008 8. C 1 (py) -0.0264 0.1001 -0.0074 -0.0024 -0.0013 0.0010 -0.0050 0.0041 9. C 1 (pz) -0.0112 -0.0087 0.1012 0.0039 0.0066 0.0056 0.0003 -0.0016 10. C 1 (d5) 0.0067 -0.0004 -0.0152 -0.0004 -0.0007 -0.0006 -0.0001 0.0001 11. C 1 (d2) 0.0033 0.0115 -0.0264 -0.0009 -0.0008 -0.0007 -0.0002 0.0008 12. C 1 (d3) 0.0134 -0.0074 -0.0172 -0.0007 -0.0006 -0.0007 0.0005 0.0005 13. C 1 (d4) -0.0365 0.0400 0.0077 0.0000 -0.0003 0.0004 -0.0018 0.0003 14. C 1 (d1) 0.0115 -0.0062 0.0115 -0.0001 0.0009 0.0006 0.0005 0.0009 15. C 2 (S) -0.0081 0.0021 0.0013 0.0002 -0.0002 -0.0000 -0.0002 -0.0003 16. C 2 (S) 0.0250 -0.0025 -0.0034 -0.0007 0.0004 0.0000 0.0009 0.0011 17. C 2 (S) 0.0139 0.0002 -0.0106 -0.0002 0.0002 0.0001 0.0001 0.0004 18. C 2 (px) -0.0432 0.0083 0.0021 0.0005 -0.0005 0.0001 -0.0011 -0.0011 19. C 2 (py) -0.0307 0.0098 -0.0038 0.0004 -0.0003 0.0002 -0.0011 -0.0010 20. C 2 (pz) -0.0222 0.0062 0.0181 0.0001 -0.0003 0.0002 -0.0007 -0.0002 21. C 2 (px) -0.0068 0.0102 0.0247 -0.0002 0.0009 0.0010 -0.0000 0.0009 22. C 2 (py) -0.0112 -0.0109 0.0096 0.0009 0.0002 0.0002 0.0001 -0.0012 23. C 2 (pz) -0.0069 0.0044 -0.0088 -0.0003 -0.0008 -0.0006 -0.0001 0.0000 24. C 2 (d5) -0.0000 -0.0014 0.0064 -0.0000 0.0001 0.0001 0.0000 0.0001 25. C 2 (d2) 0.0010 -0.0012 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 26. C 2 (d3) 0.0019 -0.0017 0.0031 -0.0000 0.0000 0.0001 -0.0000 0.0001 27. C 2 (d4) -0.0032 0.0003 0.0019 0.0001 -0.0000 -0.0001 0.0002 -0.0002 28. C 2 (d1) 0.0021 0.0017 -0.0026 -0.0000 -0.0000 0.0000 -0.0001 0.0001 29. C 3 (S) 0.0006 -0.0016 0.0036 0.0000 -0.0000 -0.0000 0.0000 0.0001 30. C 3 (S) 0.0005 0.0054 -0.0119 -0.0002 0.0000 -0.0000 -0.0000 0.0001 31. C 3 (S) -0.0060 0.0150 -0.0078 -0.0006 -0.0000 0.0003 -0.0007 0.0006 32. C 3 (px) -0.0015 -0.0014 -0.0051 0.0002 -0.0002 0.0000 -0.0005 -0.0003 33. C 3 (py) 0.0018 -0.0106 0.0161 0.0003 -0.0000 -0.0002 0.0003 -0.0002 34. C 3 (pz) -0.0006 -0.0038 -0.0050 -0.0000 -0.0002 0.0000 -0.0004 -0.0002 35. C 3 (px) 0.0019 0.0030 -0.0276 -0.0004 -0.0009 -0.0008 -0.0002 0.0001 36. C 3 (py) 0.0035 -0.0087 -0.0011 0.0003 -0.0000 -0.0001 0.0001 -0.0003 37. C 3 (pz) 0.0042 -0.0010 -0.0007 -0.0002 0.0000 0.0001 -0.0002 0.0003 38. C 3 (d5) -0.0005 0.0005 -0.0002 -0.0000 -0.0000 0.0000 -0.0001 0.0000 39. C 3 (d2) -0.0020 0.0012 0.0006 0.0000 -0.0000 -0.0000 0.0000 -0.0000 40. C 3 (d3) 0.0008 -0.0009 -0.0000 0.0000 -0.0000 -0.0000 0.0001 -0.0000 41. C 3 (d4) -0.0013 0.0004 0.0026 0.0000 0.0000 0.0000 -0.0000 0.0000 42. C 3 (d1) 0.0016 0.0020 0.0027 -0.0000 0.0001 0.0001 0.0001 0.0001 43. C 4 (S) -0.0073 0.0166 0.0077 -0.0004 0.0002 0.0000 0.0008 0.0002 44. C 4 (S) 0.0100 -0.0344 -0.0163 0.0006 -0.0007 -0.0002 -0.0011 -0.0010 45. C 4 (S) 0.0894 -0.1709 -0.0471 0.0013 -0.0012 -0.0030 0.0047 -0.0042 46. C 4 (px) -0.0016 -0.0000 -0.0106 0.0004 -0.0005 -0.0002 -0.0011 -0.0002 47. C 4 (py) -0.0227 0.0743 0.0310 -0.0013 0.0007 -0.0003 0.0028 0.0017 48. C 4 (pz) -0.0111 0.0458 -0.0126 -0.0003 0.0006 0.0001 0.0010 0.0007 49. C 4 (px) -0.0181 -0.0129 -0.0382 0.0005 -0.0019 -0.0017 -0.0008 -0.0015 50. C 4 (py) -0.0240 0.0790 0.0184 -0.0013 0.0005 0.0009 -0.0007 0.0025 51. C 4 (pz) -0.0342 0.0582 0.0051 -0.0003 0.0001 0.0007 -0.0015 0.0010 52. C 4 (d5) 0.0008 0.0028 -0.0062 -0.0002 -0.0003 -0.0003 0.0001 0.0002 53. C 4 (d2) 0.0023 -0.0004 -0.0001 -0.0000 0.0001 0.0001 0.0001 0.0001 54. C 4 (d3) 0.0004 0.0028 -0.0065 -0.0003 -0.0004 -0.0002 -0.0003 0.0003 55. C 4 (d4) 0.0006 -0.0012 -0.0009 -0.0000 -0.0002 -0.0003 0.0003 -0.0002 56. C 4 (d1) 0.0029 0.0048 0.0027 -0.0002 0.0002 0.0002 -0.0000 0.0004 57. O 5 (S) 0.0016 -0.0001 -0.0026 -0.0002 -0.0001 -0.0002 0.0001 0.0001 58. O 5 (S) -0.0020 0.0014 0.0054 0.0002 0.0003 0.0004 -0.0002 0.0000 59. O 5 (S) -0.0106 0.0168 0.0108 0.0004 0.0006 0.0011 -0.0008 0.0002 60. O 5 (px) 0.0050 -0.0133 -0.0104 -0.0003 -0.0004 -0.0006 0.0004 -0.0001 61. O 5 (py) 0.0136 -0.0337 -0.0425 0.0000 -0.0011 -0.0008 -0.0004 -0.0008 62. O 5 (pz) 0.0045 -0.0048 0.0049 -0.0002 -0.0001 0.0003 -0.0007 -0.0000 63. O 5 (px) 0.0094 -0.0121 -0.0139 -0.0004 -0.0005 -0.0007 0.0005 0.0000 64. O 5 (py) 0.0173 -0.0329 -0.0366 -0.0001 -0.0010 -0.0009 -0.0001 -0.0006 65. O 5 (pz) 0.0050 -0.0055 0.0050 -0.0001 0.0000 0.0003 -0.0005 0.0000 66. O 5 (d5) 0.0000 0.0006 -0.0007 -0.0000 -0.0000 0.0000 -0.0000 0.0000 67. O 5 (d2) 0.0005 -0.0013 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 68. O 5 (d3) 0.0001 -0.0005 -0.0003 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 69. O 5 (d4) 0.0000 0.0004 -0.0005 -0.0000 -0.0000 -0.0000 0.0000 0.0000 70. O 5 (d1) 0.0002 -0.0011 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 71. O 6 (S) -0.0002 0.0002 -0.0014 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 72. O 6 (S) 0.0008 -0.0002 0.0021 -0.0000 -0.0000 -0.0000 0.0001 0.0000 73. O 6 (S) 0.0004 -0.0015 0.0154 0.0002 0.0004 0.0003 0.0003 0.0000 74. O 6 (px) 0.0022 -0.0037 -0.0025 -0.0002 -0.0001 -0.0001 0.0001 0.0002 75. O 6 (py) -0.0039 0.0082 -0.0041 -0.0001 0.0001 0.0001 -0.0000 0.0000 76. O 6 (pz) 0.0022 0.0061 0.0062 0.0000 0.0002 -0.0001 0.0005 0.0003 77. O 6 (px) 0.0022 -0.0036 -0.0000 -0.0001 -0.0000 -0.0000 0.0001 0.0001 78. O 6 (py) -0.0036 0.0073 -0.0047 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 79. O 6 (pz) 0.0000 0.0047 0.0061 0.0001 0.0002 -0.0000 0.0004 0.0002 80. O 6 (d5) 0.0001 0.0001 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 81. O 6 (d2) -0.0000 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 -0.0000 0.0000 82. O 6 (d3) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 83. O 6 (d4) -0.0001 0.0000 0.0004 0.0000 0.0000 -0.0000 0.0000 -0.0000 84. O 6 (d1) -0.0001 -0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 85. O 7 (S) 0.0189 -0.0110 -0.0039 0.0000 0.0000 0.0001 -0.0004 0.0002 86. O 7 (S) -0.0446 0.0249 0.0069 0.0002 -0.0004 -0.0002 -0.0001 -0.0009 87. O 7 (S) -0.0948 0.0613 0.0273 0.0008 -0.0006 0.0010 -0.0032 -0.0013 88. O 7 (px) 0.0716 -0.0434 0.0032 -0.0005 0.0004 0.0019 -0.0032 0.0014 89. O 7 (py) 0.0140 -0.0075 0.0543 0.0006 0.0003 -0.0014 0.0036 0.0004 90. O 7 (pz) 0.0191 0.0419 -0.1180 -0.0004 0.0004 -0.0010 0.0010 0.0002 91. O 7 (px) 0.0483 -0.0489 0.0022 -0.0000 0.0002 0.0006 -0.0006 0.0000 92. O 7 (py) 0.0089 -0.0134 0.0457 0.0007 0.0005 -0.0009 0.0029 -0.0001 93. O 7 (pz) 0.0140 0.0310 -0.0959 -0.0008 -0.0006 -0.0014 0.0008 0.0004 94. O 7 (d5) -0.0017 0.0017 -0.0016 0.0000 -0.0000 0.0001 -0.0002 -0.0001 95. O 7 (d2) 0.0021 0.0010 -0.0025 -0.0002 -0.0002 -0.0002 -0.0000 0.0002 96. O 7 (d3) 0.0013 -0.0004 -0.0017 0.0000 0.0001 -0.0000 0.0001 -0.0000 97. O 7 (d4) 0.0018 0.0008 -0.0005 -0.0001 0.0001 0.0001 0.0002 0.0002 98. O 7 (d1) 0.0030 0.0002 0.0016 -0.0000 0.0002 0.0002 -0.0000 0.0001 99. O 8 (S) 0.0306 0.0232 0.0101 -0.0005 -0.0002 0.0002 -0.0001 -0.0009 100. O 8 (S) -0.0795 -0.0642 -0.0277 0.0011 0.0004 -0.0006 0.0004 0.0018 101. O 8 (S) -0.1337 -0.0936 -0.0415 0.0036 -0.0019 -0.0025 -0.0006 -0.0031 102. O 8 (px) 0.4110 -0.0969 -0.0288 -0.0111 0.0074 -0.0001 0.0191 0.0168 103. O 8 (py) -0.0907 0.4309 0.0144 -0.0104 -0.0001 0.0074 -0.0164 0.0192 104. O 8 (pz) -0.0270 0.0129 0.3665 0.0088 0.0194 0.0174 0.0004 -0.0003 105. O 8 (px) 0.2594 -0.0766 -0.0251 -0.0063 0.0039 -0.0008 0.0121 0.0088 106. O 8 (py) -0.0766 0.2745 0.0065 -0.0058 -0.0008 0.0041 -0.0109 0.0103 107. O 8 (pz) -0.0251 0.0065 0.2371 0.0059 0.0118 0.0107 0.0001 -0.0009 108. O 8 (d5) -0.0063 -0.0058 0.0059 0.0006 0.0002 0.0002 -0.0001 -0.0007 109. O 8 (d2) 0.0039 -0.0008 0.0118 0.0002 0.0008 0.0006 0.0003 0.0002 110. O 8 (d3) -0.0008 0.0041 0.0107 0.0002 0.0006 0.0006 -0.0002 0.0002 111. O 8 (d4) 0.0121 -0.0109 0.0001 -0.0001 0.0003 -0.0002 0.0010 0.0000 112. O 8 (d1) 0.0088 0.0103 -0.0009 -0.0007 0.0002 0.0002 0.0000 0.0012 113. C 9 (S) -0.0027 0.0040 -0.0017 -0.0000 -0.0000 0.0001 -0.0004 0.0002 114. C 9 (S) 0.0105 -0.0154 0.0064 0.0001 0.0003 -0.0002 0.0013 -0.0006 115. C 9 (S) -0.0032 -0.0015 -0.0077 -0.0001 -0.0004 -0.0007 0.0008 -0.0005 116. C 9 (px) -0.0068 -0.0063 0.0145 0.0002 0.0004 -0.0001 0.0008 -0.0001 117. C 9 (py) -0.0147 0.0168 -0.0016 0.0003 0.0001 0.0004 -0.0015 0.0010 118. C 9 (pz) -0.0003 0.0007 -0.0042 -0.0004 -0.0008 -0.0001 -0.0000 0.0003 119. C 9 (px) -0.0316 0.0121 0.0073 0.0006 -0.0001 0.0001 -0.0008 -0.0007 120. C 9 (py) 0.0194 -0.0216 0.0091 0.0004 0.0009 0.0003 0.0010 0.0002 121. C 9 (pz) 0.0095 -0.0115 -0.0132 -0.0003 -0.0007 -0.0007 0.0007 -0.0000 122. C 9 (d5) 0.0012 -0.0003 -0.0002 0.0000 0.0001 -0.0000 0.0002 -0.0000 123. C 9 (d2) -0.0003 0.0010 -0.0002 -0.0000 0.0000 -0.0000 0.0001 0.0000 124. C 9 (d3) -0.0013 0.0016 -0.0002 -0.0000 -0.0000 0.0000 -0.0001 0.0001 125. C 9 (d4) 0.0022 -0.0017 0.0004 -0.0000 0.0000 -0.0001 0.0003 -0.0000 126. C 9 (d1) 0.0009 0.0010 0.0008 -0.0000 0.0001 -0.0000 0.0002 0.0000 127. H10 (S) 0.0048 -0.0020 0.0037 0.0002 0.0007 -0.0001 0.0006 -0.0004 128. H10 (S) -0.0047 0.0102 -0.0145 -0.0002 -0.0004 -0.0006 -0.0001 0.0000 129. H10 (px) 0.0004 -0.0001 0.0001 -0.0000 0.0000 -0.0000 0.0001 0.0000 130. H10 (py) -0.0006 0.0001 0.0005 0.0000 0.0000 0.0000 -0.0001 0.0000 131. H10 (pz) -0.0002 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0001 132. H11 (S) 0.0135 -0.0082 -0.0027 -0.0003 -0.0003 -0.0001 0.0008 -0.0006 133. H11 (S) -0.0281 0.0097 0.0150 0.0009 0.0001 0.0006 -0.0011 -0.0011 134. H11 (px) -0.0013 -0.0001 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0001 135. H11 (py) 0.0017 -0.0014 -0.0015 -0.0000 -0.0000 -0.0001 0.0001 -0.0000 136. H11 (pz) 0.0008 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0001 137. H12 (S) -0.0108 0.0079 -0.0037 0.0002 -0.0003 0.0003 -0.0013 0.0006 138. H12 (S) -0.0165 0.0100 -0.0091 0.0001 -0.0007 0.0001 -0.0018 0.0001 139. H12 (px) -0.0001 -0.0006 0.0003 0.0000 0.0000 -0.0000 0.0000 -0.0000 140. H12 (py) -0.0003 0.0007 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 141. H12 (pz) -0.0001 0.0001 0.0002 -0.0000 -0.0000 0.0000 -0.0000 0.0000 142. C13 (S) 0.0023 -0.0013 0.0010 -0.0000 0.0000 0.0001 -0.0001 0.0001 143. C13 (S) -0.0052 0.0046 -0.0021 0.0000 -0.0000 -0.0001 0.0002 -0.0001 144. C13 (S) -0.0097 -0.0005 -0.0175 0.0003 -0.0007 -0.0010 0.0004 -0.0009 145. C13 (px) 0.0128 -0.0040 0.0038 -0.0001 0.0001 0.0002 -0.0002 0.0002 146. C13 (py) -0.0007 0.0015 -0.0036 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 147. C13 (pz) -0.0008 -0.0008 0.0024 0.0001 -0.0000 0.0000 -0.0001 -0.0000 148. C13 (px) 0.0090 0.0039 0.0024 -0.0003 0.0002 0.0002 -0.0001 0.0006 149. C13 (py) -0.0021 0.0012 -0.0110 -0.0000 -0.0004 -0.0003 -0.0002 -0.0002 150. C13 (pz) -0.0042 -0.0038 0.0064 0.0004 0.0000 0.0000 -0.0000 -0.0004 151. C13 (d5) -0.0010 0.0006 0.0010 0.0000 0.0000 0.0000 -0.0000 -0.0000 152. C13 (d2) 0.0009 -0.0005 -0.0007 -0.0000 0.0000 -0.0000 0.0000 0.0000 153. C13 (d3) -0.0005 0.0001 0.0005 0.0000 -0.0000 0.0000 -0.0000 -0.0000 154. C13 (d4) 0.0017 -0.0008 0.0002 -0.0000 0.0000 -0.0000 0.0001 0.0000 155. C13 (d1) 0.0012 -0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 156. H14 (S) -0.0038 0.0032 0.0007 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 157. H14 (S) -0.0047 -0.0043 0.0125 0.0003 0.0001 0.0002 -0.0002 -0.0003 158. H14 (px) 0.0003 0.0002 -0.0004 -0.0000 0.0000 0.0000 -0.0000 0.0000 159. H14 (py) 0.0001 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 160. H14 (pz) -0.0002 -0.0001 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 161. H15 (S) 0.0108 -0.0033 0.0003 -0.0001 0.0001 0.0001 0.0000 0.0002 162. H15 (S) 0.0094 -0.0066 0.0040 -0.0000 0.0002 0.0001 0.0001 0.0002 163. H15 (px) 0.0006 -0.0005 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 164. H15 (py) -0.0002 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 165. H15 (pz) -0.0001 0.0001 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 166. H16 (S) -0.0029 0.0018 0.0003 0.0000 -0.0000 -0.0000 0.0000 -0.0001 167. H16 (S) -0.0016 -0.0004 -0.0092 -0.0000 -0.0003 -0.0001 -0.0003 -0.0002 168. H16 (px) 0.0002 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 169. H16 (py) -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 170. H16 (pz) 0.0002 0.0001 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 171. H17 (S) -0.0019 0.0300 -0.0316 -0.0006 -0.0006 -0.0007 0.0002 0.0007 172. H17 (S) 0.0042 0.0203 -0.0179 -0.0009 -0.0005 -0.0006 0.0004 0.0009 173. H17 (px) 0.0004 0.0005 0.0005 -0.0000 0.0000 0.0000 -0.0000 0.0001 174. H17 (py) -0.0011 0.0026 0.0021 -0.0000 0.0001 0.0001 0.0000 0.0001 175. H17 (pz) -0.0003 0.0005 0.0012 -0.0000 -0.0000 -0.0000 0.0000 0.0000 176. H18 (S) -0.0048 -0.0034 0.0317 0.0000 0.0003 0.0005 -0.0000 0.0003 177. H18 (S) -0.0083 -0.0015 0.0292 0.0003 0.0005 0.0007 -0.0004 -0.0000 178. H18 (px) -0.0021 -0.0003 -0.0002 0.0001 -0.0000 -0.0000 -0.0001 -0.0001 179. H18 (py) -0.0010 0.0008 -0.0003 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 180. H18 (pz) -0.0002 -0.0001 -0.0004 0.0000 0.0000 0.0000 -0.0000 -0.0000 AO 113 114 115 116 117 118 119 120 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0027 0.0045 0.0033 0.0080 -0.0089 -0.0012 0.0065 -0.0091 2. C 1 (S) 0.0044 -0.0103 -0.0111 -0.0193 0.0241 0.0041 -0.0177 0.0199 3. C 1 (S) 0.0156 -0.0252 -0.0239 -0.0321 0.0678 0.0218 -0.0114 0.0292 4. C 1 (px) -0.0042 0.0126 0.0275 0.0054 -0.0114 0.0000 0.0128 -0.0060 5. C 1 (py) 0.0087 -0.0220 -0.0249 -0.0265 0.0341 0.0096 -0.0121 0.0152 6. C 1 (pz) 0.0028 -0.0054 -0.0102 -0.0167 0.0158 -0.0128 -0.0002 0.0188 7. C 1 (px) -0.0057 0.0046 -0.0061 0.0022 0.0084 0.0207 -0.0064 0.0129 8. C 1 (py) 0.0104 -0.0181 -0.0104 -0.0130 0.0305 0.0141 -0.0002 0.0043 9. C 1 (pz) 0.0004 -0.0004 -0.0046 -0.0010 0.0151 -0.0053 0.0021 0.0106 10. C 1 (d5) 0.0004 -0.0019 -0.0010 -0.0054 0.0029 -0.0020 -0.0027 0.0011 11. C 1 (d2) 0.0008 -0.0015 0.0028 -0.0030 0.0011 -0.0017 -0.0003 -0.0024 12. C 1 (d3) 0.0010 -0.0020 -0.0015 -0.0065 0.0002 -0.0010 -0.0039 0.0013 13. C 1 (d4) 0.0004 -0.0015 0.0027 0.0030 0.0022 0.0013 0.0075 -0.0054 14. C 1 (d1) 0.0017 -0.0027 -0.0014 -0.0108 0.0053 -0.0029 -0.0050 0.0042 15. C 2 (S) 0.0001 -0.0006 -0.0005 -0.0004 0.0022 -0.0008 -0.0010 -0.0022 16. C 2 (S) -0.0011 0.0008 0.0092 0.0054 -0.0061 0.0028 0.0063 0.0005 17. C 2 (S) 0.0070 -0.0137 -0.0067 -0.0164 -0.0074 -0.0023 0.0013 -0.0013 18. C 2 (px) 0.0013 -0.0024 -0.0049 -0.0047 0.0068 -0.0021 -0.0028 -0.0030 19. C 2 (py) 0.0024 -0.0079 -0.0164 -0.0066 0.0009 0.0001 0.0058 -0.0021 20. C 2 (pz) -0.0014 0.0008 0.0236 0.0071 0.0004 0.0054 0.0133 -0.0044 21. C 2 (px) 0.0042 -0.0148 -0.0194 -0.0001 0.0009 0.0070 -0.0020 0.0023 22. C 2 (py) 0.0008 -0.0027 -0.0090 -0.0136 0.0039 -0.0010 -0.0002 0.0039 23. C 2 (pz) -0.0031 0.0058 0.0144 0.0087 0.0021 0.0061 0.0064 -0.0021 24. C 2 (d5) 0.0001 -0.0002 -0.0010 -0.0000 0.0000 -0.0002 -0.0002 0.0006 25. C 2 (d2) -0.0000 0.0006 -0.0011 0.0008 -0.0003 0.0001 -0.0002 0.0008 26. C 2 (d3) 0.0002 -0.0001 -0.0006 -0.0005 0.0003 -0.0006 -0.0008 0.0008 27. C 2 (d4) -0.0002 0.0006 0.0027 0.0011 -0.0004 0.0001 0.0015 -0.0006 28. C 2 (d1) 0.0004 -0.0005 -0.0009 -0.0011 -0.0005 -0.0000 -0.0009 -0.0002 29. C 3 (S) 0.0020 -0.0039 0.0049 -0.0089 0.0005 -0.0014 -0.0030 -0.0037 30. C 3 (S) -0.0048 0.0107 -0.0012 0.0285 -0.0003 0.0020 0.0088 0.0034 31. C 3 (S) -0.0051 0.0116 -0.0024 0.0330 -0.0053 0.0115 0.0125 -0.0014 32. C 3 (px) 0.0091 -0.0208 -0.0410 -0.0457 0.0008 -0.0032 -0.0242 0.0028 33. C 3 (py) -0.0023 0.0070 0.0061 0.0108 0.0007 -0.0016 -0.0011 0.0041 34. C 3 (pz) -0.0011 0.0017 0.0055 0.0040 -0.0030 -0.0004 0.0042 -0.0027 35. C 3 (px) 0.0006 -0.0023 0.0050 0.0023 0.0044 -0.0075 0.0001 -0.0025 36. C 3 (py) 0.0025 -0.0052 -0.0024 -0.0067 0.0017 -0.0052 0.0004 0.0019 37. C 3 (pz) -0.0016 0.0043 0.0021 0.0053 -0.0038 0.0017 -0.0001 -0.0011 38. C 3 (d5) 0.0001 -0.0006 0.0003 0.0006 -0.0002 -0.0006 0.0004 -0.0008 39. C 3 (d2) 0.0003 -0.0009 -0.0048 0.0007 0.0010 0.0012 0.0013 0.0028 40. C 3 (d3) -0.0003 0.0009 0.0001 0.0010 -0.0000 -0.0001 -0.0003 0.0002 41. C 3 (d4) -0.0006 0.0019 0.0034 -0.0002 0.0005 0.0001 -0.0005 -0.0002 42. C 3 (d1) 0.0003 -0.0011 -0.0011 -0.0042 0.0006 0.0008 -0.0032 0.0010 43. C 4 (S) 0.0124 -0.0245 0.0034 -0.0615 0.0235 -0.0146 -0.0107 0.0028 44. C 4 (S) -0.0187 0.0356 0.0092 0.1422 -0.0509 0.0357 0.0387 -0.0125 45. C 4 (S) -0.0310 0.0759 0.0230 0.1086 -0.0589 0.0181 0.0088 0.0015 46. C 4 (px) 0.0528 -0.1111 -0.0439 -0.2544 0.1164 -0.0806 -0.0941 0.0432 47. C 4 (py) -0.0233 0.0493 0.0466 0.1269 -0.0245 0.0273 0.0539 -0.0311 48. C 4 (pz) 0.0190 -0.0474 -0.0141 -0.0895 0.0320 -0.0149 -0.0144 0.0062 49. C 4 (px) 0.0290 -0.0706 -0.0180 -0.1088 0.0517 -0.0608 -0.0340 0.0135 50. C 4 (py) -0.0081 0.0244 0.0220 0.0603 0.0146 0.0159 0.0283 -0.0087 51. C 4 (pz) 0.0147 -0.0337 -0.0078 -0.0422 0.0183 0.0067 -0.0019 -0.0029 52. C 4 (d5) 0.0045 -0.0072 -0.0051 -0.0004 0.0001 -0.0127 0.0013 0.0005 53. C 4 (d2) -0.0042 0.0069 0.0048 0.0093 -0.0037 -0.0156 0.0037 -0.0017 54. C 4 (d3) 0.0012 -0.0018 -0.0002 -0.0018 0.0004 0.0063 -0.0009 -0.0003 55. C 4 (d4) -0.0058 0.0101 0.0081 -0.0012 -0.0153 0.0035 -0.0016 -0.0063 56. C 4 (d1) 0.0058 -0.0096 -0.0038 -0.0125 -0.0135 -0.0037 -0.0046 -0.0067 57. O 5 (S) -0.0035 0.0078 0.0061 0.0154 0.0040 -0.0022 -0.0001 0.0011 58. O 5 (S) 0.0076 -0.0174 -0.0164 -0.0368 -0.0090 0.0035 -0.0036 -0.0032 59. O 5 (S) 0.0129 -0.0293 -0.0276 -0.0668 -0.0216 0.0183 -0.0106 -0.0092 60. O 5 (px) -0.0129 0.0301 0.0398 0.0561 0.0036 -0.0021 0.0248 0.0034 61. O 5 (py) 0.0029 -0.0086 -0.0298 0.0013 -0.0024 -0.0111 0.0152 -0.0009 62. O 5 (pz) -0.0045 0.0128 0.0611 0.0088 -0.0152 -0.0077 -0.0060 -0.0348 63. O 5 (px) -0.0117 0.0223 0.0291 0.0451 0.0032 -0.0047 0.0152 0.0008 64. O 5 (py) 0.0032 -0.0084 -0.0210 -0.0084 -0.0012 -0.0134 0.0049 0.0004 65. O 5 (pz) -0.0057 0.0133 0.0429 0.0139 -0.0148 -0.0034 -0.0020 -0.0249 66. O 5 (d5) 0.0005 -0.0012 -0.0003 -0.0032 -0.0001 -0.0012 -0.0008 -0.0006 67. O 5 (d2) -0.0001 0.0006 0.0010 0.0002 -0.0004 -0.0008 -0.0000 -0.0002 68. O 5 (d3) -0.0001 0.0002 -0.0017 0.0012 -0.0006 0.0010 0.0007 0.0006 69. O 5 (d4) -0.0010 0.0021 0.0010 0.0067 -0.0016 0.0006 0.0030 -0.0009 70. O 5 (d1) 0.0002 -0.0006 -0.0015 -0.0005 -0.0007 -0.0002 -0.0006 -0.0001 71. O 6 (S) -0.0002 0.0001 0.0005 0.0016 0.0002 -0.0002 0.0012 -0.0000 72. O 6 (S) 0.0003 -0.0008 0.0027 -0.0025 -0.0002 -0.0003 -0.0004 -0.0005 73. O 6 (S) -0.0004 0.0016 0.0098 -0.0053 -0.0028 0.0033 -0.0001 -0.0021 74. O 6 (px) -0.0034 0.0078 0.0188 0.0183 -0.0007 0.0009 0.0139 -0.0048 75. O 6 (py) 0.0014 -0.0054 0.0057 -0.0040 0.0010 0.0013 0.0081 0.0009 76. O 6 (pz) 0.0011 -0.0023 -0.0254 -0.0045 0.0042 0.0031 -0.0043 0.0153 77. O 6 (px) -0.0023 0.0052 0.0097 0.0128 -0.0007 0.0008 0.0090 -0.0021 78. O 6 (py) 0.0013 -0.0046 0.0004 -0.0040 0.0015 0.0008 0.0039 0.0012 79. O 6 (pz) 0.0010 -0.0021 -0.0175 -0.0038 0.0036 0.0024 -0.0025 0.0110 80. O 6 (d5) -0.0000 0.0000 0.0003 0.0001 0.0000 0.0001 0.0003 0.0000 81. O 6 (d2) -0.0000 0.0000 0.0007 0.0001 -0.0000 0.0000 0.0002 -0.0004 82. O 6 (d3) -0.0001 0.0001 0.0010 0.0002 -0.0000 -0.0000 0.0002 -0.0003 83. O 6 (d4) -0.0001 0.0002 0.0004 0.0002 0.0001 -0.0001 0.0001 0.0002 84. O 6 (d1) 0.0001 -0.0001 -0.0009 -0.0002 0.0000 -0.0000 -0.0006 0.0002 85. O 7 (S) 0.0002 -0.0007 -0.0001 -0.0034 0.0019 -0.0001 -0.0032 0.0013 86. O 7 (S) -0.0005 0.0007 -0.0060 0.0077 -0.0026 0.0011 0.0055 -0.0052 87. O 7 (S) 0.0000 -0.0001 -0.0080 0.0145 -0.0137 -0.0059 0.0119 -0.0163 88. O 7 (px) 0.0045 -0.0097 -0.0315 -0.0276 0.0155 -0.0049 -0.0317 0.0228 89. O 7 (py) -0.0045 0.0150 0.0235 0.0231 -0.0169 0.0027 0.0156 0.0009 90. O 7 (pz) -0.0036 0.0048 0.0386 0.0174 -0.0088 0.0074 0.0169 -0.0202 91. O 7 (px) 0.0017 -0.0063 -0.0228 -0.0181 0.0169 0.0020 -0.0206 0.0199 92. O 7 (py) -0.0061 0.0150 0.0187 0.0234 -0.0171 0.0025 0.0129 -0.0011 93. O 7 (pz) -0.0029 0.0033 0.0258 0.0131 -0.0084 0.0078 0.0117 -0.0156 94. O 7 (d5) 0.0001 -0.0004 0.0001 0.0001 0.0002 0.0001 0.0003 -0.0004 95. O 7 (d2) -0.0000 0.0001 -0.0001 0.0003 -0.0003 0.0003 -0.0003 -0.0000 96. O 7 (d3) -0.0002 0.0003 0.0015 0.0005 -0.0003 0.0002 0.0006 -0.0003 97. O 7 (d4) 0.0000 0.0000 0.0002 -0.0004 -0.0001 -0.0004 -0.0003 -0.0003 98. O 7 (d1) 0.0000 -0.0002 -0.0009 0.0000 -0.0004 -0.0002 -0.0005 0.0002 99. O 8 (S) -0.0008 0.0022 -0.0008 -0.0010 -0.0042 -0.0008 -0.0064 0.0011 100. O 8 (S) 0.0019 -0.0045 0.0073 0.0035 0.0083 -0.0004 0.0146 -0.0025 101. O 8 (S) 0.0001 -0.0048 0.0094 0.0094 0.0170 0.0121 0.0223 -0.0008 102. O 8 (px) -0.0044 0.0160 -0.0053 -0.0125 -0.0190 -0.0005 -0.0491 0.0301 103. O 8 (py) 0.0083 -0.0269 -0.0066 -0.0111 0.0265 0.0004 0.0154 -0.0307 104. O 8 (pz) -0.0023 0.0090 -0.0123 0.0192 0.0018 -0.0105 0.0098 0.0161 105. O 8 (px) -0.0027 0.0105 -0.0032 -0.0068 -0.0147 -0.0003 -0.0316 0.0194 106. O 8 (py) 0.0040 -0.0154 -0.0015 -0.0063 0.0168 0.0007 0.0121 -0.0216 107. O 8 (pz) -0.0017 0.0064 -0.0077 0.0145 -0.0016 -0.0042 0.0073 0.0091 108. O 8 (d5) -0.0000 0.0001 -0.0001 0.0002 0.0003 -0.0004 0.0006 0.0004 109. O 8 (d2) -0.0000 0.0003 -0.0004 0.0004 0.0001 -0.0008 -0.0001 0.0009 110. O 8 (d3) 0.0001 -0.0002 -0.0007 -0.0001 0.0004 -0.0001 0.0001 0.0003 111. O 8 (d4) -0.0004 0.0013 0.0008 0.0008 -0.0015 -0.0000 -0.0008 0.0010 112. O 8 (d1) 0.0002 -0.0006 -0.0005 -0.0001 0.0010 0.0003 -0.0007 0.0002 113. C 9 (S) 2.0575 -0.0845 -0.1115 0.0020 -0.0009 0.0012 0.0079 -0.0023 114. C 9 (S) -0.0845 0.2965 0.1532 0.0005 -0.0006 -0.0021 -0.0249 0.0099 115. C 9 (S) -0.1115 0.1532 0.0965 -0.0031 -0.0006 -0.0134 -0.0104 -0.0009 116. C 9 (px) 0.0020 0.0005 -0.0031 0.3799 0.0114 -0.0079 0.1452 -0.0004 117. C 9 (py) -0.0009 -0.0006 -0.0006 0.0114 0.3965 0.0036 0.0070 0.1541 118. C 9 (pz) 0.0012 -0.0021 -0.0134 -0.0079 0.0036 0.3982 -0.0084 0.0008 119. C 9 (px) 0.0079 -0.0249 -0.0104 0.1452 0.0070 -0.0084 0.0636 -0.0037 120. C 9 (py) -0.0023 0.0099 -0.0009 -0.0004 0.1541 0.0008 -0.0037 0.0672 121. C 9 (pz) 0.0014 -0.0038 -0.0058 -0.0068 -0.0010 0.1660 -0.0060 0.0009 122. C 9 (d5) 0.0008 -0.0006 0.0006 -0.0042 0.0009 -0.0159 -0.0010 0.0004 123. C 9 (d2) -0.0008 0.0002 0.0004 0.0099 0.0004 -0.0019 0.0042 -0.0001 124. C 9 (d3) 0.0004 -0.0002 0.0002 0.0013 0.0118 0.0000 0.0004 0.0043 125. C 9 (d4) -0.0015 0.0013 0.0011 0.0091 -0.0115 -0.0013 0.0031 -0.0045 126. C 9 (d1) 0.0014 -0.0011 0.0002 -0.0142 -0.0022 0.0008 -0.0051 -0.0011 127. H10 (S) -0.0717 0.1402 0.0852 -0.0277 0.0037 -0.3454 -0.0165 0.0067 128. H10 (S) -0.0028 0.0127 0.0104 -0.0190 0.0039 -0.1305 -0.0037 0.0016 129. H10 (px) -0.0005 0.0012 0.0005 0.0104 0.0013 -0.0039 0.0039 0.0005 130. H10 (py) -0.0000 -0.0002 -0.0002 0.0014 0.0132 0.0009 0.0006 0.0052 131. H10 (pz) -0.0123 0.0176 0.0097 -0.0038 0.0010 -0.0143 -0.0026 0.0010 132. H11 (S) -0.0714 0.1388 0.0710 -0.2492 -0.2064 0.1313 -0.1098 -0.0733 133. H11 (S) -0.0027 0.0122 0.0051 -0.0979 -0.0738 0.0502 -0.0354 -0.0296 134. H11 (px) -0.0086 0.0125 0.0066 -0.0039 -0.0109 0.0068 -0.0025 -0.0040 135. H11 (py) -0.0078 0.0109 0.0054 -0.0112 0.0030 0.0068 -0.0054 0.0019 136. H11 (pz) 0.0047 -0.0065 -0.0038 0.0061 0.0058 0.0099 0.0026 0.0020 137. H12 (S) -0.0720 0.1390 0.0682 -0.0321 0.3228 0.1274 -0.0240 0.1304 138. H12 (S) -0.0039 0.0136 0.0041 -0.0163 0.1275 0.0515 -0.0066 0.0486 139. H12 (px) -0.0009 0.0016 0.0007 0.0107 0.0040 0.0003 0.0040 0.0015 140. H12 (py) 0.0117 -0.0166 -0.0085 0.0041 -0.0109 -0.0090 0.0030 -0.0049 141. H12 (pz) 0.0046 -0.0064 -0.0037 0.0004 -0.0083 0.0101 0.0005 -0.0035 142. C13 (S) 0.0002 -0.0002 -0.0051 -0.0004 0.0000 0.0003 -0.0020 0.0012 143. C13 (S) -0.0002 -0.0010 0.0139 0.0025 -0.0003 -0.0003 0.0064 -0.0038 144. C13 (S) -0.0051 0.0139 0.0262 0.0017 0.0012 -0.0042 0.0050 -0.0049 145. C13 (px) 0.0004 -0.0025 -0.0017 -0.0022 -0.0010 0.0015 0.0016 0.0007 146. C13 (py) -0.0000 0.0003 -0.0012 -0.0010 0.0016 -0.0010 -0.0038 -0.0008 147. C13 (pz) 0.0003 -0.0003 -0.0042 -0.0015 0.0010 -0.0016 -0.0025 0.0005 148. C13 (px) 0.0020 -0.0064 -0.0050 0.0016 -0.0038 0.0025 0.0018 -0.0009 149. C13 (py) -0.0012 0.0038 0.0049 0.0007 -0.0008 -0.0005 -0.0009 -0.0030 150. C13 (pz) -0.0004 0.0023 0.0013 0.0002 0.0003 -0.0021 -0.0004 0.0002 151. C13 (d5) -0.0001 -0.0000 0.0009 0.0005 -0.0001 0.0002 0.0006 -0.0002 152. C13 (d2) 0.0001 -0.0003 -0.0011 -0.0003 0.0001 -0.0001 -0.0004 0.0002 153. C13 (d3) 0.0000 -0.0000 0.0000 -0.0001 0.0001 -0.0000 -0.0001 0.0000 154. C13 (d4) -0.0001 0.0004 0.0006 -0.0000 0.0000 -0.0000 -0.0004 0.0002 155. C13 (d1) -0.0000 -0.0001 0.0002 -0.0000 0.0001 0.0002 -0.0002 0.0002 156. H14 (S) -0.0005 0.0001 0.0122 0.0036 -0.0011 0.0020 0.0067 -0.0025 157. H14 (S) -0.0005 0.0013 0.0051 0.0023 0.0001 0.0003 0.0025 -0.0001 158. H14 (px) 0.0000 -0.0000 0.0000 -0.0001 -0.0001 0.0000 0.0001 -0.0001 159. H14 (py) -0.0000 0.0000 0.0001 0.0002 0.0001 -0.0001 -0.0001 -0.0000 160. H14 (pz) -0.0000 -0.0000 0.0009 0.0001 -0.0000 0.0000 0.0004 -0.0002 161. H15 (S) 0.0001 -0.0017 0.0029 -0.0020 0.0010 -0.0006 -0.0003 -0.0003 162. H15 (S) -0.0001 0.0003 -0.0018 -0.0016 0.0021 -0.0003 -0.0020 0.0029 163. H15 (px) -0.0000 -0.0000 -0.0006 -0.0002 -0.0000 0.0001 -0.0003 0.0002 164. H15 (py) -0.0000 0.0002 -0.0003 0.0003 0.0000 0.0000 -0.0001 0.0001 165. H15 (pz) 0.0000 -0.0000 -0.0005 -0.0001 -0.0000 -0.0000 -0.0002 0.0000 166. H16 (S) 0.0002 -0.0015 0.0048 0.0005 -0.0014 0.0000 0.0056 -0.0015 167. H16 (S) 0.0006 -0.0017 -0.0023 -0.0038 0.0004 0.0005 0.0000 -0.0005 168. H16 (px) 0.0000 0.0000 -0.0000 -0.0001 -0.0002 -0.0000 0.0000 -0.0000 169. H16 (py) -0.0000 -0.0001 0.0007 -0.0001 0.0000 0.0000 0.0003 -0.0001 170. H16 (pz) -0.0000 -0.0000 -0.0006 -0.0000 0.0001 -0.0001 -0.0003 0.0001 171. H17 (S) 0.0096 -0.0313 -0.0149 -0.0265 0.0101 -0.0387 0.0001 0.0042 172. H17 (S) 0.0048 -0.0129 -0.0085 -0.0269 0.0051 -0.0485 -0.0046 0.0031 173. H17 (px) 0.0003 -0.0009 -0.0006 -0.0064 0.0027 -0.0013 -0.0026 0.0012 174. H17 (py) -0.0005 0.0010 0.0010 0.0040 -0.0021 0.0009 0.0017 -0.0014 175. H17 (pz) 0.0004 -0.0001 0.0001 -0.0014 0.0006 -0.0024 -0.0004 -0.0000 176. H18 (S) -0.0010 -0.0002 0.0199 0.0049 -0.0018 0.0039 0.0120 -0.0003 177. H18 (S) -0.0005 -0.0001 0.0031 0.0008 -0.0001 -0.0026 0.0030 0.0012 178. H18 (px) -0.0000 0.0005 0.0007 0.0000 0.0002 0.0001 0.0001 -0.0002 179. H18 (py) 0.0001 -0.0004 -0.0003 -0.0000 -0.0000 -0.0002 0.0003 -0.0002 180. H18 (pz) 0.0002 -0.0002 -0.0015 -0.0007 0.0005 -0.0004 -0.0010 0.0002 AO 121 122 123 124 125 126 127 128 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0024 0.0009 0.0014 0.0000 0.0011 0.0016 0.0046 0.0045 2. C 1 (S) 0.0033 -0.0026 -0.0030 0.0009 -0.0032 -0.0037 -0.0120 -0.0127 3. C 1 (S) 0.0053 -0.0026 -0.0030 0.0018 -0.0057 -0.0028 -0.0312 -0.0132 4. C 1 (px) 0.0102 0.0017 0.0005 -0.0011 0.0017 0.0015 0.0073 0.0083 5. C 1 (py) 0.0076 -0.0057 -0.0054 0.0024 -0.0063 -0.0076 -0.0272 -0.0163 6. C 1 (pz) -0.0106 -0.0001 -0.0010 -0.0007 -0.0026 -0.0019 0.0066 -0.0063 7. C 1 (px) 0.0129 -0.0004 -0.0000 -0.0002 0.0003 -0.0001 -0.0150 -0.0034 8. C 1 (py) 0.0024 -0.0014 -0.0010 0.0013 -0.0027 -0.0009 -0.0194 -0.0041 9. C 1 (pz) -0.0072 0.0001 -0.0002 -0.0001 -0.0011 -0.0005 0.0035 -0.0037 10. C 1 (d5) -0.0002 0.0003 0.0002 -0.0000 -0.0002 0.0001 0.0020 0.0024 11. C 1 (d2) 0.0004 0.0001 -0.0000 0.0001 -0.0000 0.0001 0.0012 0.0028 12. C 1 (d3) 0.0010 0.0003 0.0003 -0.0002 -0.0000 -0.0000 0.0012 0.0022 13. C 1 (d4) -0.0019 0.0001 0.0004 0.0001 -0.0003 0.0004 -0.0007 0.0021 14. C 1 (d1) -0.0007 0.0004 -0.0001 0.0001 -0.0000 0.0007 0.0024 0.0005 15. C 2 (S) -0.0011 -0.0001 -0.0001 0.0002 -0.0002 -0.0003 0.0008 0.0001 16. C 2 (S) 0.0038 -0.0001 0.0003 -0.0004 0.0007 0.0004 -0.0028 -0.0004 17. C 2 (S) -0.0003 -0.0004 -0.0001 -0.0011 0.0011 0.0011 -0.0049 0.0043 18. C 2 (px) -0.0040 -0.0002 -0.0002 0.0004 -0.0010 -0.0010 0.0016 0.0011 19. C 2 (py) -0.0057 -0.0009 -0.0008 -0.0003 -0.0010 -0.0003 -0.0053 0.0017 20. C 2 (pz) 0.0030 -0.0011 -0.0004 0.0005 0.0003 -0.0009 -0.0058 -0.0055 21. C 2 (px) 0.0005 -0.0007 -0.0008 0.0001 -0.0006 -0.0003 -0.0138 -0.0042 22. C 2 (py) -0.0023 0.0002 0.0004 -0.0008 -0.0001 0.0005 0.0012 0.0045 23. C 2 (pz) 0.0042 -0.0003 0.0002 0.0004 -0.0000 -0.0006 -0.0025 -0.0015 24. C 2 (d5) -0.0006 0.0000 0.0001 -0.0001 0.0000 -0.0000 0.0003 -0.0004 25. C 2 (d2) -0.0001 0.0001 0.0001 -0.0000 0.0000 0.0001 0.0003 -0.0003 26. C 2 (d3) -0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0004 -0.0005 27. C 2 (d4) 0.0006 0.0001 0.0001 -0.0001 0.0002 0.0002 0.0005 0.0004 28. C 2 (d1) 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0001 -0.0002 0.0002 29. C 3 (S) 0.0038 0.0000 0.0000 -0.0002 0.0000 0.0003 0.0002 0.0022 30. C 3 (S) -0.0048 -0.0001 0.0001 0.0007 0.0000 -0.0009 0.0009 -0.0036 31. C 3 (S) -0.0006 -0.0007 -0.0003 0.0003 -0.0012 -0.0014 -0.0077 -0.0059 32. C 3 (px) -0.0055 -0.0006 -0.0009 -0.0011 0.0002 0.0013 -0.0069 0.0019 33. C 3 (py) -0.0034 0.0003 0.0004 0.0003 0.0007 -0.0003 0.0040 -0.0058 34. C 3 (pz) 0.0011 -0.0006 -0.0007 0.0004 -0.0004 -0.0004 -0.0024 -0.0041 35. C 3 (px) -0.0000 -0.0001 -0.0001 0.0006 0.0002 -0.0005 0.0042 0.0023 36. C 3 (py) -0.0020 0.0001 0.0003 -0.0006 0.0002 -0.0001 0.0024 0.0031 37. C 3 (pz) 0.0005 -0.0007 -0.0009 0.0005 -0.0003 -0.0004 -0.0025 -0.0057 38. C 3 (d5) -0.0006 -0.0001 0.0001 -0.0000 0.0001 -0.0001 -0.0001 -0.0004 39. C 3 (d2) 0.0016 0.0001 0.0002 -0.0002 -0.0001 -0.0000 -0.0005 0.0037 40. C 3 (d3) 0.0003 0.0001 0.0001 0.0000 -0.0000 -0.0000 0.0006 0.0002 41. C 3 (d4) 0.0007 0.0002 -0.0000 0.0002 -0.0002 -0.0000 0.0015 0.0000 42. C 3 (d1) 0.0020 -0.0001 -0.0003 0.0002 0.0005 0.0005 -0.0012 0.0000 43. C 4 (S) -0.0100 0.0024 -0.0043 0.0013 -0.0048 0.0053 0.0048 0.0042 44. C 4 (S) 0.0219 -0.0040 0.0077 -0.0023 0.0082 -0.0094 -0.0247 -0.0116 45. C 4 (S) 0.0201 -0.0039 0.0034 -0.0022 0.0064 -0.0089 0.0054 -0.0160 46. C 4 (px) -0.0238 0.0053 -0.0066 0.0045 -0.0060 0.0094 0.0401 0.0318 47. C 4 (py) 0.0073 0.0002 0.0066 0.0004 0.0106 0.0036 -0.0058 -0.0035 48. C 4 (pz) -0.0082 0.0111 0.0112 -0.0050 -0.0017 0.0060 0.0279 0.0529 49. C 4 (px) -0.0188 0.0034 -0.0025 0.0020 -0.0029 0.0037 0.0291 0.0215 50. C 4 (py) 0.0001 -0.0001 0.0029 0.0009 0.0028 0.0010 -0.0044 -0.0035 51. C 4 (pz) -0.0013 0.0040 0.0042 -0.0015 -0.0012 0.0032 -0.0059 0.0158 52. C 4 (d5) -0.0048 0.0010 0.0006 -0.0003 -0.0000 0.0002 0.0093 0.0077 53. C 4 (d2) -0.0076 0.0008 0.0007 -0.0003 0.0001 -0.0004 0.0165 0.0050 54. C 4 (d3) 0.0025 -0.0003 -0.0002 0.0001 -0.0005 -0.0002 -0.0063 -0.0030 55. C 4 (d4) 0.0025 0.0000 0.0000 -0.0003 0.0008 0.0005 0.0021 -0.0003 56. C 4 (d1) -0.0017 0.0001 -0.0003 -0.0002 0.0006 0.0009 -0.0010 0.0000 57. O 5 (S) 0.0031 0.0006 0.0006 -0.0001 -0.0011 -0.0005 0.0056 -0.0003 58. O 5 (S) -0.0041 -0.0012 -0.0015 -0.0001 0.0016 0.0016 -0.0109 0.0013 59. O 5 (S) 0.0007 -0.0012 -0.0019 -0.0011 0.0008 0.0028 -0.0257 0.0020 60. O 5 (px) -0.0033 0.0028 0.0019 0.0002 -0.0045 -0.0033 0.0191 -0.0015 61. O 5 (py) -0.0267 0.0013 0.0021 -0.0049 -0.0061 -0.0032 0.0046 0.0026 62. O 5 (pz) -0.0136 -0.0016 -0.0009 0.0031 0.0024 0.0007 0.0016 -0.0432 63. O 5 (px) -0.0013 0.0012 0.0012 0.0006 -0.0015 -0.0024 0.0139 -0.0030 64. O 5 (py) -0.0196 0.0008 0.0007 -0.0030 -0.0042 -0.0022 0.0065 0.0015 65. O 5 (pz) -0.0093 -0.0014 -0.0007 0.0020 0.0016 -0.0000 0.0003 -0.0318 66. O 5 (d5) -0.0009 0.0002 0.0001 -0.0001 -0.0001 0.0001 0.0010 0.0006 67. O 5 (d2) -0.0005 -0.0000 -0.0002 0.0001 -0.0002 -0.0001 0.0005 -0.0008 68. O 5 (d3) 0.0004 -0.0001 -0.0001 -0.0001 -0.0002 -0.0001 -0.0009 0.0004 69. O 5 (d4) -0.0006 -0.0000 0.0002 -0.0001 0.0001 -0.0002 -0.0001 -0.0005 70. O 5 (d1) -0.0001 -0.0002 -0.0000 -0.0000 0.0002 -0.0001 -0.0005 -0.0003 71. O 6 (S) -0.0000 0.0000 0.0001 -0.0000 -0.0001 -0.0002 0.0002 0.0004 72. O 6 (S) 0.0013 -0.0000 -0.0001 0.0000 0.0002 0.0002 0.0000 0.0000 73. O 6 (S) 0.0047 0.0002 -0.0002 0.0001 0.0001 0.0007 -0.0009 -0.0009 74. O 6 (px) 0.0079 0.0013 0.0012 -0.0004 -0.0024 -0.0017 0.0057 0.0071 75. O 6 (py) 0.0065 -0.0007 -0.0005 -0.0000 0.0010 0.0009 -0.0040 0.0065 76. O 6 (pz) 0.0082 0.0011 0.0006 -0.0005 0.0003 0.0008 0.0001 0.0153 77. O 6 (px) 0.0043 0.0010 0.0009 -0.0005 -0.0017 -0.0012 0.0038 0.0047 78. O 6 (py) 0.0038 -0.0006 -0.0005 0.0001 0.0008 0.0007 -0.0032 0.0043 79. O 6 (pz) 0.0064 0.0010 0.0007 -0.0005 0.0002 0.0007 0.0007 0.0125 80. O 6 (d5) 0.0004 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0003 81. O 6 (d2) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 82. O 6 (d3) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0002 83. O 6 (d4) -0.0000 -0.0000 -0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 84. O 6 (d1) -0.0004 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0003 85. O 7 (S) -0.0002 -0.0000 -0.0002 0.0000 0.0003 0.0002 -0.0001 -0.0009 86. O 7 (S) -0.0032 -0.0002 0.0003 0.0000 -0.0005 -0.0003 -0.0008 0.0009 87. O 7 (S) -0.0112 -0.0003 0.0005 0.0002 -0.0006 -0.0004 0.0041 0.0013 88. O 7 (px) -0.0019 -0.0007 -0.0014 0.0008 -0.0015 -0.0009 -0.0014 -0.0082 89. O 7 (py) 0.0071 0.0025 0.0025 -0.0016 0.0031 0.0034 0.0079 0.0013 90. O 7 (pz) 0.0131 -0.0004 0.0000 0.0003 0.0008 -0.0004 -0.0070 0.0100 91. O 7 (px) 0.0018 -0.0006 -0.0010 0.0004 -0.0014 -0.0009 -0.0052 -0.0061 92. O 7 (py) 0.0051 0.0018 0.0019 -0.0012 0.0026 0.0024 0.0065 -0.0000 93. O 7 (pz) 0.0106 -0.0005 -0.0001 0.0002 0.0007 -0.0003 -0.0074 0.0069 94. O 7 (d5) -0.0001 -0.0001 -0.0000 0.0000 -0.0001 -0.0001 -0.0003 0.0001 95. O 7 (d2) 0.0002 -0.0000 0.0000 0.0000 0.0001 0.0000 -0.0002 -0.0001 96. O 7 (d3) 0.0005 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0001 0.0002 97. O 7 (d4) -0.0003 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0004 0.0002 98. O 7 (d1) -0.0003 0.0000 0.0001 -0.0000 0.0001 0.0001 0.0001 0.0000 99. O 8 (S) -0.0003 0.0000 -0.0007 -0.0002 -0.0003 -0.0000 0.0015 -0.0023 100. O 8 (S) 0.0021 0.0004 0.0013 0.0002 0.0006 0.0004 -0.0013 0.0050 101. O 8 (S) 0.0094 -0.0000 0.0014 0.0004 0.0006 0.0002 -0.0122 0.0042 102. O 8 (px) 0.0133 0.0021 0.0000 -0.0019 0.0036 0.0021 0.0087 -0.0057 103. O 8 (py) -0.0183 -0.0007 0.0013 0.0025 -0.0029 0.0012 -0.0047 0.0135 104. O 8 (pz) -0.0224 -0.0000 -0.0002 -0.0003 0.0002 0.0010 0.0092 -0.0204 105. O 8 (px) 0.0095 0.0012 -0.0003 -0.0013 0.0022 0.0009 0.0048 -0.0047 106. O 8 (py) -0.0115 -0.0003 0.0010 0.0016 -0.0017 0.0010 -0.0020 0.0102 107. O 8 (pz) -0.0132 -0.0002 -0.0002 -0.0002 0.0004 0.0008 0.0037 -0.0145 108. O 8 (d5) -0.0003 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0002 -0.0002 109. O 8 (d2) -0.0007 0.0001 0.0000 -0.0000 0.0000 0.0001 0.0007 -0.0004 110. O 8 (d3) -0.0007 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 -0.0001 -0.0006 111. O 8 (d4) 0.0007 0.0002 0.0001 -0.0001 0.0003 0.0002 0.0006 -0.0001 112. O 8 (d1) -0.0000 -0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0004 0.0000 113. C 9 (S) 0.0014 0.0008 -0.0008 0.0004 -0.0015 0.0014 -0.0717 -0.0028 114. C 9 (S) -0.0038 -0.0006 0.0002 -0.0002 0.0013 -0.0011 0.1402 0.0127 115. C 9 (S) -0.0058 0.0006 0.0004 0.0002 0.0011 0.0002 0.0852 0.0104 116. C 9 (px) -0.0068 -0.0042 0.0099 0.0013 0.0091 -0.0142 -0.0277 -0.0190 117. C 9 (py) -0.0010 0.0009 0.0004 0.0118 -0.0115 -0.0022 0.0037 0.0039 118. C 9 (pz) 0.1660 -0.0159 -0.0019 0.0000 -0.0013 0.0008 -0.3454 -0.1305 119. C 9 (px) -0.0060 -0.0010 0.0042 0.0004 0.0031 -0.0051 -0.0165 -0.0037 120. C 9 (py) 0.0009 0.0004 -0.0001 0.0043 -0.0045 -0.0011 0.0067 0.0016 121. C 9 (pz) 0.0720 -0.0065 -0.0009 -0.0000 -0.0003 0.0004 -0.1449 -0.0532 122. C 9 (d5) -0.0065 0.0010 0.0003 -0.0001 -0.0000 0.0003 0.0146 0.0065 123. C 9 (d2) -0.0009 0.0003 0.0008 -0.0002 0.0004 -0.0003 0.0019 0.0017 124. C 9 (d3) -0.0000 -0.0001 -0.0002 0.0005 -0.0003 -0.0001 -0.0004 -0.0006 125. C 9 (d4) -0.0003 -0.0000 0.0004 -0.0003 0.0008 -0.0002 0.0009 0.0001 126. C 9 (d1) 0.0004 0.0003 -0.0003 -0.0001 -0.0002 0.0008 0.0003 0.0008 127. H10 (S) -0.1449 0.0146 0.0019 -0.0004 0.0009 0.0003 0.3703 0.1248 128. H10 (S) -0.0532 0.0065 0.0017 -0.0006 0.0001 0.0008 0.1248 0.0536 129. H10 (px) -0.0017 0.0001 0.0003 0.0001 0.0002 -0.0004 0.0031 0.0010 130. H10 (py) 0.0003 -0.0000 0.0000 0.0004 -0.0004 -0.0001 -0.0008 -0.0003 131. H10 (pz) -0.0061 0.0006 -0.0000 0.0000 -0.0000 0.0000 0.0210 0.0057 132. H11 (S) 0.0566 -0.0035 -0.0072 -0.0067 0.0006 0.0101 -0.0303 -0.0268 133. H11 (S) 0.0203 -0.0013 -0.0029 -0.0024 -0.0001 0.0044 -0.0305 -0.0109 134. H11 (px) 0.0027 -0.0003 -0.0001 -0.0003 0.0003 0.0002 0.0002 -0.0017 135. H11 (py) 0.0029 -0.0002 -0.0003 0.0000 -0.0003 0.0003 0.0004 -0.0010 136. H11 (pz) 0.0041 -0.0005 0.0001 0.0002 -0.0001 -0.0002 -0.0122 -0.0041 137. H12 (S) 0.0496 -0.0046 -0.0017 0.0096 -0.0106 -0.0012 -0.0367 -0.0318 138. H12 (S) 0.0189 -0.0024 -0.0014 0.0039 -0.0051 -0.0009 -0.0362 -0.0168 139. H12 (px) -0.0001 -0.0002 0.0003 0.0001 0.0001 -0.0004 -0.0005 -0.0008 140. H12 (py) -0.0035 0.0003 0.0001 -0.0003 0.0004 -0.0001 -0.0007 0.0018 141. H12 (pz) 0.0043 -0.0004 -0.0001 -0.0002 0.0002 0.0001 -0.0120 -0.0039 142. C13 (S) -0.0004 -0.0001 -0.0001 -0.0000 -0.0001 -0.0000 -0.0005 -0.0005 143. C13 (S) 0.0023 -0.0000 0.0003 0.0000 0.0004 -0.0001 0.0001 0.0013 144. C13 (S) 0.0013 0.0009 0.0011 -0.0000 0.0006 0.0002 0.0122 0.0051 145. C13 (px) -0.0002 -0.0005 -0.0003 -0.0001 0.0000 0.0000 -0.0036 -0.0023 146. C13 (py) -0.0003 0.0001 0.0001 0.0001 -0.0000 -0.0001 0.0011 -0.0001 147. C13 (pz) -0.0021 0.0002 0.0001 0.0000 -0.0000 0.0002 0.0020 0.0003 148. C13 (px) 0.0004 -0.0006 -0.0004 -0.0001 0.0004 0.0002 -0.0067 -0.0025 149. C13 (py) -0.0002 0.0002 0.0002 0.0000 -0.0002 -0.0002 0.0025 0.0001 150. C13 (pz) -0.0015 0.0002 0.0001 0.0001 0.0003 0.0002 0.0032 -0.0001 151. C13 (d5) 0.0002 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0003 -0.0002 152. C13 (d2) -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0001 153. C13 (d3) -0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0001 154. C13 (d4) 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0003 -0.0000 155. C13 (d1) 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0002 156. H14 (S) 0.0032 -0.0003 0.0000 -0.0000 0.0003 -0.0002 -0.0023 -0.0003 157. H14 (S) -0.0001 -0.0002 -0.0001 0.0001 -0.0000 -0.0002 -0.0003 -0.0027 158. H14 (px) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.0000 159. H14 (py) -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0001 -0.0001 160. H14 (pz) 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 161. H15 (S) 0.0002 -0.0002 -0.0000 0.0000 0.0002 -0.0001 -0.0004 -0.0009 162. H15 (S) 0.0006 0.0002 0.0000 -0.0000 -0.0003 -0.0001 0.0010 0.0005 163. H15 (px) -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 -0.0002 164. H15 (py) 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0001 0.0001 165. H15 (pz) -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 166. H16 (S) 0.0001 -0.0000 0.0001 -0.0002 0.0000 0.0001 -0.0005 0.0012 167. H16 (S) -0.0006 -0.0002 -0.0002 -0.0001 -0.0005 -0.0002 -0.0013 0.0005 168. H16 (px) -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0001 169. H16 (py) 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0001 0.0001 170. H16 (pz) -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0001 0.0000 171. H17 (S) -0.0118 0.0095 0.0130 -0.0052 0.0024 0.0013 0.0482 0.0596 172. H17 (S) -0.0181 0.0053 0.0041 -0.0019 0.0003 0.0017 0.0487 0.0374 173. H17 (px) -0.0005 0.0001 -0.0003 0.0001 -0.0002 0.0002 0.0011 0.0004 174. H17 (py) 0.0003 -0.0000 0.0001 -0.0000 0.0003 0.0001 -0.0006 -0.0004 175. H17 (pz) -0.0014 -0.0002 -0.0008 0.0003 -0.0003 0.0002 0.0009 -0.0012 176. H18 (S) 0.0027 -0.0007 -0.0000 0.0001 0.0005 -0.0003 -0.0044 -0.0053 177. H18 (S) -0.0024 -0.0000 0.0002 -0.0001 0.0002 -0.0001 0.0024 -0.0015 178. H18 (px) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0001 -0.0001 179. H18 (py) -0.0003 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0000 180. H18 (pz) -0.0003 0.0001 0.0000 -0.0000 -0.0001 0.0000 0.0004 0.0003 AO 129 130 131 132 133 134 135 136 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0004 -0.0001 0.0004 0.0027 0.0040 0.0006 0.0000 -0.0001 2. C 1 (S) -0.0009 0.0007 -0.0007 -0.0065 -0.0124 -0.0015 0.0006 0.0007 3. C 1 (S) -0.0013 0.0022 -0.0016 -0.0210 -0.0041 -0.0023 0.0010 0.0015 4. C 1 (px) 0.0002 -0.0008 0.0006 0.0090 0.0094 0.0012 0.0001 -0.0009 5. C 1 (py) -0.0018 0.0015 -0.0007 -0.0143 -0.0032 -0.0017 0.0012 0.0005 6. C 1 (pz) -0.0010 0.0012 0.0002 -0.0041 0.0115 0.0001 -0.0000 -0.0005 7. C 1 (px) 0.0003 0.0003 -0.0005 0.0025 -0.0049 -0.0002 0.0009 0.0008 8. C 1 (py) -0.0006 0.0008 -0.0011 -0.0115 0.0008 -0.0010 -0.0001 0.0008 9. C 1 (pz) -0.0002 0.0008 0.0001 -0.0076 0.0033 -0.0001 -0.0002 0.0000 10. C 1 (d5) -0.0001 0.0001 0.0000 -0.0002 -0.0018 -0.0003 0.0002 -0.0000 11. C 1 (d2) -0.0000 -0.0001 0.0001 0.0001 -0.0016 -0.0002 0.0001 -0.0000 12. C 1 (d3) -0.0001 -0.0000 -0.0001 0.0018 -0.0017 -0.0002 0.0003 -0.0001 13. C 1 (d4) 0.0001 -0.0000 -0.0000 -0.0024 0.0050 0.0003 -0.0005 -0.0001 14. C 1 (d1) -0.0003 0.0002 -0.0001 0.0023 0.0012 -0.0002 0.0002 -0.0001 15. C 2 (S) -0.0000 0.0002 0.0001 -0.0023 -0.0004 0.0001 -0.0001 0.0001 16. C 2 (S) 0.0002 -0.0003 -0.0002 0.0025 -0.0004 -0.0001 0.0000 0.0000 17. C 2 (S) -0.0002 -0.0003 -0.0004 0.0128 0.0113 -0.0008 0.0004 -0.0004 18. C 2 (px) -0.0001 0.0002 0.0001 -0.0035 0.0024 0.0002 -0.0001 -0.0001 19. C 2 (py) -0.0002 0.0001 0.0001 0.0033 0.0115 -0.0002 0.0003 -0.0003 20. C 2 (pz) 0.0001 0.0001 -0.0001 -0.0026 0.0030 0.0004 -0.0002 0.0002 21. C 2 (px) 0.0000 0.0001 -0.0010 -0.0047 0.0034 -0.0004 -0.0005 0.0005 22. C 2 (py) -0.0002 0.0002 0.0002 0.0074 0.0096 -0.0002 0.0006 -0.0005 23. C 2 (pz) 0.0002 0.0001 0.0001 -0.0034 -0.0031 0.0004 0.0000 0.0002 24. C 2 (d5) 0.0000 0.0000 -0.0000 -0.0002 0.0005 0.0000 -0.0000 0.0000 25. C 2 (d2) 0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 26. C 2 (d3) -0.0000 0.0000 -0.0000 -0.0002 -0.0003 -0.0000 0.0000 0.0000 27. C 2 (d4) 0.0000 -0.0000 -0.0000 -0.0001 0.0006 0.0001 -0.0001 -0.0000 28. C 2 (d1) -0.0000 -0.0000 -0.0000 0.0009 -0.0001 -0.0000 0.0000 -0.0000 29. C 3 (S) 0.0001 0.0003 -0.0002 0.0036 0.0019 0.0000 -0.0000 -0.0001 30. C 3 (S) 0.0005 -0.0002 0.0004 -0.0142 -0.0093 0.0000 -0.0004 0.0005 31. C 3 (S) 0.0007 -0.0002 0.0002 -0.0121 -0.0082 0.0005 -0.0004 0.0007 32. C 3 (px) -0.0010 -0.0000 -0.0007 0.0255 0.0200 -0.0008 0.0012 -0.0007 33. C 3 (py) 0.0001 -0.0001 -0.0000 -0.0065 -0.0054 0.0001 -0.0003 0.0002 34. C 3 (pz) -0.0004 0.0000 0.0001 -0.0004 -0.0008 0.0002 -0.0000 -0.0000 35. C 3 (px) 0.0000 0.0002 0.0001 -0.0070 -0.0054 -0.0003 -0.0002 -0.0000 36. C 3 (py) -0.0001 0.0001 -0.0000 0.0004 0.0024 -0.0005 0.0002 -0.0002 37. C 3 (pz) -0.0002 -0.0001 0.0001 0.0006 -0.0021 0.0003 -0.0000 0.0001 38. C 3 (d5) 0.0000 0.0000 -0.0000 -0.0004 0.0001 -0.0001 -0.0000 -0.0000 39. C 3 (d2) 0.0002 0.0000 0.0000 -0.0011 0.0011 -0.0001 0.0000 -0.0000 40. C 3 (d3) 0.0000 0.0000 0.0000 -0.0006 -0.0009 0.0001 -0.0000 0.0000 41. C 3 (d4) -0.0001 0.0000 0.0001 -0.0004 -0.0016 0.0002 -0.0000 0.0000 42. C 3 (d1) -0.0001 0.0000 -0.0001 0.0033 0.0022 -0.0000 0.0000 -0.0000 43. C 4 (S) -0.0009 0.0003 0.0001 0.0110 0.0122 -0.0011 0.0005 -0.0000 44. C 4 (S) 0.0031 -0.0008 -0.0013 -0.0377 -0.0267 0.0019 -0.0020 0.0011 45. C 4 (S) 0.0025 -0.0010 0.0019 -0.0028 -0.0328 0.0027 0.0009 0.0000 46. C 4 (px) -0.0066 0.0033 -0.0011 0.0294 0.0307 -0.0068 0.0027 -0.0020 47. C 4 (py) 0.0039 -0.0008 0.0003 -0.0227 -0.0020 0.0032 -0.0029 0.0011 48. C 4 (pz) -0.0020 0.0002 -0.0017 0.0055 0.0093 -0.0022 0.0011 -0.0017 49. C 4 (px) -0.0029 0.0014 -0.0009 -0.0088 0.0069 -0.0044 -0.0001 -0.0011 50. C 4 (py) 0.0017 0.0004 0.0002 -0.0237 -0.0050 0.0010 -0.0012 0.0009 51. C 4 (pz) -0.0013 0.0002 -0.0019 0.0018 0.0103 -0.0010 -0.0001 -0.0002 52. C 4 (d5) 0.0002 -0.0001 0.0001 -0.0079 -0.0020 -0.0006 -0.0004 -0.0002 53. C 4 (d2) 0.0004 -0.0002 0.0008 -0.0066 -0.0045 0.0000 -0.0003 -0.0004 54. C 4 (d3) -0.0002 -0.0000 -0.0003 0.0011 -0.0006 -0.0000 0.0001 0.0002 55. C 4 (d4) -0.0001 -0.0005 0.0004 0.0144 0.0037 0.0010 0.0002 -0.0003 56. C 4 (d1) -0.0004 -0.0004 -0.0004 0.0102 0.0055 0.0001 -0.0002 -0.0002 57. O 5 (S) 0.0001 0.0001 0.0002 -0.0119 -0.0089 0.0000 -0.0004 0.0001 58. O 5 (S) -0.0009 -0.0001 -0.0004 0.0268 0.0200 0.0003 0.0006 -0.0002 59. O 5 (S) -0.0017 -0.0006 -0.0012 0.0519 0.0340 0.0008 0.0013 -0.0004 60. O 5 (px) 0.0009 -0.0002 0.0012 -0.0429 -0.0379 0.0006 -0.0011 0.0007 61. O 5 (py) -0.0001 -0.0004 0.0000 -0.0123 -0.0059 -0.0014 0.0013 -0.0004 62. O 5 (pz) -0.0026 -0.0003 -0.0009 0.0068 -0.0121 0.0014 -0.0011 0.0004 63. O 5 (px) 0.0008 -0.0000 0.0008 -0.0312 -0.0269 0.0004 -0.0009 0.0005 64. O 5 (py) -0.0004 -0.0002 0.0001 -0.0057 -0.0045 -0.0012 0.0011 -0.0004 65. O 5 (pz) -0.0016 -0.0003 -0.0005 0.0040 -0.0099 0.0012 -0.0008 0.0003 66. O 5 (d5) -0.0001 -0.0000 -0.0000 0.0010 0.0005 -0.0000 0.0000 -0.0001 67. O 5 (d2) -0.0000 -0.0000 0.0000 -0.0002 -0.0006 0.0000 -0.0000 0.0000 68. O 5 (d3) 0.0001 -0.0000 0.0000 -0.0001 0.0002 0.0000 0.0000 0.0000 69. O 5 (d4) 0.0002 -0.0001 0.0000 -0.0024 -0.0013 0.0001 -0.0001 0.0001 70. O 5 (d1) -0.0000 -0.0000 -0.0000 0.0009 0.0008 -0.0000 0.0000 -0.0000 71. O 6 (S) 0.0000 0.0000 0.0000 -0.0012 -0.0005 0.0000 -0.0000 -0.0000 72. O 6 (S) -0.0001 -0.0000 -0.0001 0.0016 0.0011 0.0000 -0.0000 -0.0000 73. O 6 (S) -0.0002 -0.0001 -0.0001 0.0061 0.0024 0.0005 -0.0000 -0.0001 74. O 6 (px) 0.0004 0.0002 0.0003 -0.0157 -0.0143 0.0009 -0.0004 0.0001 75. O 6 (py) 0.0004 0.0001 0.0002 0.0041 0.0086 -0.0006 -0.0000 -0.0002 76. O 6 (pz) 0.0005 0.0000 0.0001 0.0007 0.0051 -0.0001 0.0002 -0.0002 77. O 6 (px) 0.0003 0.0001 0.0002 -0.0108 -0.0094 0.0006 -0.0002 0.0001 78. O 6 (py) 0.0002 0.0001 0.0001 0.0033 0.0066 -0.0005 0.0000 -0.0001 79. O 6 (pz) 0.0004 0.0000 0.0001 0.0003 0.0040 -0.0001 0.0001 -0.0002 80. O 6 (d5) 0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 81. O 6 (d2) 0.0000 0.0000 -0.0000 -0.0001 -0.0002 0.0000 -0.0000 0.0000 82. O 6 (d3) 0.0000 0.0000 0.0000 -0.0001 -0.0001 0.0000 -0.0000 0.0000 83. O 6 (d4) 0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 84. O 6 (d1) -0.0000 -0.0000 -0.0000 0.0002 0.0002 -0.0000 0.0000 0.0000 85. O 7 (S) 0.0000 0.0002 -0.0000 0.0005 -0.0023 -0.0003 0.0003 0.0003 86. O 7 (S) 0.0001 -0.0002 0.0001 -0.0023 0.0049 0.0005 -0.0005 -0.0003 87. O 7 (S) 0.0001 -0.0005 0.0004 -0.0031 0.0107 0.0011 -0.0013 -0.0007 88. O 7 (px) -0.0009 0.0011 -0.0004 -0.0002 -0.0146 -0.0018 0.0014 0.0007 89. O 7 (py) 0.0006 -0.0011 -0.0003 0.0039 0.0070 0.0015 -0.0014 -0.0005 90. O 7 (pz) 0.0006 -0.0007 0.0004 0.0000 -0.0126 -0.0002 0.0001 0.0003 91. O 7 (px) -0.0005 0.0010 -0.0004 -0.0023 -0.0095 -0.0013 0.0012 0.0006 92. O 7 (py) 0.0006 -0.0009 -0.0001 0.0030 0.0047 0.0014 -0.0011 -0.0003 93. O 7 (pz) 0.0005 -0.0006 0.0002 0.0014 -0.0087 -0.0001 0.0001 0.0003 94. O 7 (d5) 0.0000 0.0000 0.0000 -0.0004 -0.0002 -0.0000 0.0000 0.0000 95. O 7 (d2) 0.0000 -0.0000 -0.0000 0.0000 -0.0004 -0.0000 0.0000 0.0000 96. O 7 (d3) 0.0000 -0.0000 0.0000 0.0001 -0.0003 0.0000 0.0000 0.0000 97. O 7 (d4) -0.0000 -0.0000 0.0000 0.0001 -0.0003 -0.0000 0.0000 -0.0000 98. O 7 (d1) 0.0000 0.0000 -0.0000 0.0001 -0.0003 -0.0000 0.0000 0.0000 99. O 8 (S) 0.0000 -0.0000 -0.0001 0.0028 -0.0053 -0.0003 0.0002 0.0002 100. O 8 (S) -0.0001 0.0002 -0.0001 -0.0077 0.0099 0.0003 -0.0006 -0.0004 101. O 8 (S) -0.0000 0.0006 -0.0004 -0.0116 0.0145 0.0005 -0.0005 -0.0002 102. O 8 (px) 0.0006 -0.0008 -0.0004 0.0210 -0.0424 -0.0019 0.0026 0.0013 103. O 8 (py) -0.0002 0.0002 -0.0004 -0.0143 0.0119 -0.0004 -0.0021 0.0001 104. O 8 (pz) 0.0000 0.0009 0.0001 -0.0062 0.0208 0.0018 -0.0021 -0.0001 105. O 8 (px) 0.0004 -0.0006 -0.0002 0.0135 -0.0281 -0.0013 0.0017 0.0008 106. O 8 (py) -0.0001 0.0001 -0.0001 -0.0082 0.0097 -0.0001 -0.0014 -0.0001 107. O 8 (pz) 0.0001 0.0005 -0.0000 -0.0027 0.0150 0.0013 -0.0015 -0.0000 108. O 8 (d5) -0.0000 0.0000 0.0000 -0.0003 0.0009 0.0000 -0.0000 -0.0000 109. O 8 (d2) 0.0000 0.0000 0.0000 -0.0003 0.0001 0.0000 -0.0000 0.0000 110. O 8 (d3) -0.0000 0.0000 -0.0000 -0.0001 0.0006 0.0000 -0.0001 0.0000 111. O 8 (d4) 0.0001 -0.0001 0.0000 0.0008 -0.0011 0.0000 0.0001 0.0000 112. O 8 (d1) 0.0000 0.0000 -0.0001 -0.0006 -0.0011 -0.0001 -0.0000 0.0001 113. C 9 (S) -0.0005 -0.0000 -0.0123 -0.0714 -0.0027 -0.0086 -0.0078 0.0047 114. C 9 (S) 0.0012 -0.0002 0.0176 0.1388 0.0122 0.0125 0.0109 -0.0065 115. C 9 (S) 0.0005 -0.0002 0.0097 0.0710 0.0051 0.0066 0.0054 -0.0038 116. C 9 (px) 0.0104 0.0014 -0.0038 -0.2492 -0.0979 -0.0039 -0.0112 0.0061 117. C 9 (py) 0.0013 0.0132 0.0010 -0.2064 -0.0738 -0.0109 0.0030 0.0058 118. C 9 (pz) -0.0039 0.0009 -0.0143 0.1313 0.0502 0.0068 0.0068 0.0099 119. C 9 (px) 0.0039 0.0006 -0.0026 -0.1098 -0.0354 -0.0025 -0.0054 0.0026 120. C 9 (py) 0.0005 0.0052 0.0010 -0.0733 -0.0296 -0.0040 0.0019 0.0020 121. C 9 (pz) -0.0017 0.0003 -0.0061 0.0566 0.0203 0.0027 0.0029 0.0041 122. C 9 (d5) 0.0001 -0.0000 0.0006 -0.0035 -0.0013 -0.0003 -0.0002 -0.0005 123. C 9 (d2) 0.0003 0.0000 -0.0000 -0.0072 -0.0029 -0.0001 -0.0003 0.0001 124. C 9 (d3) 0.0001 0.0004 0.0000 -0.0067 -0.0024 -0.0003 0.0000 0.0002 125. C 9 (d4) 0.0002 -0.0004 -0.0000 0.0006 -0.0001 0.0003 -0.0003 -0.0001 126. C 9 (d1) -0.0004 -0.0001 0.0000 0.0101 0.0044 0.0002 0.0003 -0.0002 127. H10 (S) 0.0031 -0.0008 0.0210 -0.0303 -0.0305 0.0002 0.0004 -0.0122 128. H10 (S) 0.0010 -0.0003 0.0057 -0.0268 -0.0109 -0.0017 -0.0010 -0.0041 129. H10 (px) 0.0003 0.0001 0.0001 -0.0079 -0.0032 -0.0002 -0.0003 0.0001 130. H10 (py) 0.0001 0.0004 -0.0000 -0.0073 -0.0026 -0.0004 0.0001 0.0002 131. H10 (pz) 0.0001 -0.0000 0.0016 0.0057 -0.0001 0.0005 0.0006 -0.0008 132. H11 (S) -0.0079 -0.0073 0.0057 0.3719 0.1233 0.0162 0.0129 -0.0067 133. H11 (S) -0.0032 -0.0026 -0.0001 0.1233 0.0516 0.0047 0.0033 -0.0018 134. H11 (px) -0.0002 -0.0004 0.0005 0.0162 0.0047 0.0010 0.0006 -0.0003 135. H11 (py) -0.0003 0.0001 0.0006 0.0129 0.0033 0.0006 0.0009 -0.0002 136. H11 (pz) 0.0001 0.0002 -0.0008 -0.0067 -0.0018 -0.0003 -0.0002 0.0006 137. H12 (S) -0.0007 0.0108 0.0052 -0.0359 -0.0291 -0.0004 0.0110 0.0041 138. H12 (S) -0.0007 0.0043 -0.0003 -0.0314 -0.0120 -0.0019 0.0030 0.0025 139. H12 (px) 0.0003 0.0002 -0.0000 -0.0080 -0.0033 -0.0001 -0.0002 0.0002 140. H12 (py) 0.0001 -0.0004 -0.0008 -0.0079 -0.0008 -0.0006 -0.0010 0.0001 141. H12 (pz) -0.0001 -0.0002 -0.0008 0.0042 0.0024 0.0001 -0.0002 0.0003 142. C13 (S) -0.0000 0.0000 -0.0000 0.0001 -0.0001 0.0000 0.0000 0.0000 143. C13 (S) 0.0000 -0.0000 -0.0000 -0.0017 0.0003 0.0000 -0.0002 -0.0000 144. C13 (S) -0.0000 -0.0001 0.0009 0.0029 -0.0018 0.0006 0.0003 -0.0005 145. C13 (px) -0.0001 0.0002 -0.0001 0.0020 0.0016 -0.0002 0.0003 0.0001 146. C13 (py) -0.0001 0.0001 0.0000 -0.0010 -0.0021 -0.0000 0.0000 0.0000 147. C13 (pz) -0.0000 0.0001 0.0000 -0.0006 -0.0003 -0.0001 -0.0000 -0.0000 148. C13 (px) 0.0001 -0.0001 -0.0004 0.0003 0.0020 -0.0003 -0.0001 0.0002 149. C13 (py) -0.0001 -0.0000 0.0002 0.0003 -0.0029 0.0002 0.0001 -0.0000 150. C13 (pz) -0.0000 0.0000 0.0001 0.0002 0.0006 0.0001 -0.0000 -0.0001 151. C13 (d5) 0.0000 -0.0000 -0.0000 -0.0002 0.0002 0.0000 -0.0000 0.0000 152. C13 (d2) -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 153. C13 (d3) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 154. C13 (d4) 0.0000 -0.0000 0.0000 0.0002 -0.0003 0.0000 0.0000 -0.0000 155. C13 (d1) -0.0000 0.0000 -0.0000 -0.0001 -0.0001 -0.0000 -0.0000 0.0000 156. H14 (S) 0.0001 -0.0001 -0.0001 -0.0004 0.0010 0.0001 -0.0001 0.0000 157. H14 (S) -0.0000 0.0001 -0.0000 -0.0009 0.0005 0.0002 -0.0001 0.0000 158. H14 (px) -0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 159. H14 (py) 0.0000 0.0000 -0.0000 -0.0002 -0.0002 -0.0000 -0.0000 0.0000 160. H14 (pz) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 161. H15 (S) -0.0001 0.0002 -0.0000 -0.0004 -0.0012 -0.0002 0.0002 0.0001 162. H15 (S) -0.0000 0.0002 0.0000 -0.0012 -0.0021 -0.0001 0.0002 0.0001 163. H15 (px) -0.0000 -0.0000 -0.0000 0.0002 0.0001 -0.0000 0.0000 0.0000 164. H15 (py) 0.0000 -0.0000 0.0000 -0.0002 -0.0002 0.0000 -0.0000 0.0000 165. H15 (pz) 0.0000 -0.0000 -0.0000 0.0001 0.0001 -0.0000 -0.0000 -0.0000 166. H16 (S) 0.0000 -0.0001 -0.0000 0.0004 0.0023 -0.0000 -0.0001 -0.0001 167. H16 (S) -0.0001 0.0000 0.0000 0.0015 0.0007 -0.0001 0.0002 -0.0000 168. H16 (px) -0.0000 -0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 -0.0000 169. H16 (py) -0.0000 0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 170. H16 (pz) 0.0000 0.0000 0.0000 -0.0001 -0.0001 -0.0000 0.0000 0.0000 171. H17 (S) 0.0000 -0.0001 -0.0006 -0.0224 -0.0061 -0.0022 -0.0004 -0.0021 172. H17 (S) 0.0002 -0.0002 0.0013 -0.0093 -0.0012 -0.0014 -0.0002 -0.0018 173. H17 (px) -0.0002 0.0001 0.0001 0.0020 0.0010 -0.0001 0.0002 -0.0001 174. H17 (py) 0.0001 -0.0001 -0.0000 -0.0003 0.0002 0.0001 -0.0001 0.0000 175. H17 (pz) -0.0000 0.0000 0.0001 0.0001 0.0004 -0.0000 -0.0000 0.0000 176. H18 (S) 0.0001 0.0000 -0.0002 -0.0003 0.0041 0.0002 -0.0001 0.0001 177. H18 (S) 0.0000 0.0001 0.0000 -0.0011 0.0029 0.0001 -0.0002 -0.0001 178. H18 (px) -0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 -0.0000 179. H18 (py) -0.0000 0.0000 -0.0000 -0.0001 0.0002 -0.0000 -0.0000 -0.0000 180. H18 (pz) -0.0000 0.0000 0.0000 -0.0001 -0.0002 -0.0000 0.0000 -0.0000 AO 137 138 139 140 141 142 143 144 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0097 -0.0060 -0.0002 0.0000 -0.0001 0.0020 -0.0039 0.0049 2. C 1 (S) 0.0260 0.0174 0.0003 -0.0000 0.0002 -0.0048 0.0107 -0.0012 3. C 1 (S) 0.0615 0.0385 0.0002 -0.0011 -0.0001 -0.0051 0.0116 -0.0024 4. C 1 (px) -0.0093 -0.0130 0.0003 -0.0004 -0.0002 -0.0091 0.0208 0.0410 5. C 1 (py) 0.0435 0.0466 0.0004 0.0000 0.0002 0.0023 -0.0070 -0.0061 6. C 1 (pz) 0.0116 0.0089 -0.0000 -0.0001 -0.0004 -0.0011 0.0017 0.0054 7. C 1 (px) 0.0134 -0.0007 0.0000 -0.0009 0.0002 -0.0006 0.0023 -0.0050 8. C 1 (py) 0.0258 0.0182 -0.0001 -0.0001 0.0002 -0.0025 0.0052 0.0024 9. C 1 (pz) 0.0108 0.0043 0.0002 -0.0003 -0.0003 -0.0016 0.0043 0.0021 10. C 1 (d5) 0.0014 0.0011 -0.0001 -0.0000 -0.0001 0.0001 -0.0006 0.0003 11. C 1 (d2) 0.0001 0.0009 -0.0001 0.0001 -0.0001 -0.0003 0.0009 0.0048 12. C 1 (d3) -0.0005 0.0001 -0.0002 0.0000 -0.0001 0.0003 -0.0009 -0.0001 13. C 1 (d4) 0.0007 0.0008 0.0000 0.0001 0.0001 -0.0006 0.0019 0.0034 14. C 1 (d1) 0.0023 -0.0004 -0.0003 -0.0001 -0.0002 0.0003 -0.0011 -0.0011 15. C 2 (S) 0.0021 0.0013 -0.0002 0.0001 -0.0001 0.0124 -0.0245 0.0034 16. C 2 (S) -0.0056 -0.0027 0.0004 -0.0001 0.0002 -0.0187 0.0356 0.0092 17. C 2 (S) -0.0138 0.0010 0.0001 0.0005 0.0001 -0.0310 0.0759 0.0230 18. C 2 (px) 0.0060 0.0040 -0.0002 0.0002 -0.0000 -0.0528 0.1111 0.0439 19. C 2 (py) -0.0007 0.0113 0.0002 0.0001 0.0001 0.0233 -0.0493 -0.0466 20. C 2 (pz) 0.0038 0.0013 -0.0001 -0.0001 0.0003 0.0190 -0.0474 -0.0141 21. C 2 (px) -0.0035 -0.0005 -0.0002 0.0008 0.0007 -0.0290 0.0707 0.0180 22. C 2 (py) 0.0018 0.0047 -0.0000 -0.0004 -0.0003 0.0081 -0.0244 -0.0220 23. C 2 (pz) 0.0064 0.0004 -0.0000 -0.0004 0.0001 0.0147 -0.0337 -0.0078 24. C 2 (d5) -0.0002 -0.0003 -0.0000 0.0000 0.0000 0.0045 -0.0072 -0.0051 25. C 2 (d2) -0.0003 -0.0005 0.0000 -0.0000 -0.0000 0.0042 -0.0069 -0.0048 26. C 2 (d3) 0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0012 0.0018 0.0002 27. C 2 (d4) -0.0007 -0.0014 0.0000 -0.0000 -0.0000 -0.0058 0.0101 0.0081 28. C 2 (d1) -0.0006 -0.0001 -0.0000 0.0000 0.0000 0.0058 -0.0096 -0.0038 29. C 3 (S) -0.0014 0.0006 0.0002 0.0003 -0.0003 -0.0027 0.0045 0.0033 30. C 3 (S) 0.0038 -0.0007 0.0004 -0.0005 0.0002 0.0044 -0.0103 -0.0112 31. C 3 (S) 0.0045 0.0035 0.0007 -0.0005 0.0005 0.0156 -0.0252 -0.0239 32. C 3 (px) -0.0075 0.0040 -0.0007 0.0007 0.0002 0.0042 -0.0126 -0.0276 33. C 3 (py) 0.0026 -0.0068 -0.0000 -0.0003 0.0001 -0.0087 0.0220 0.0249 34. C 3 (pz) 0.0007 0.0058 0.0005 -0.0001 -0.0001 0.0028 -0.0054 -0.0102 35. C 3 (px) 0.0006 0.0018 0.0001 0.0004 -0.0003 0.0057 -0.0046 0.0061 36. C 3 (py) -0.0021 0.0022 0.0002 0.0001 -0.0002 -0.0104 0.0181 0.0104 37. C 3 (pz) 0.0012 0.0018 0.0002 -0.0001 0.0001 0.0004 -0.0004 -0.0046 38. C 3 (d5) -0.0007 0.0005 0.0001 0.0001 -0.0000 0.0004 -0.0019 -0.0010 39. C 3 (d2) 0.0002 -0.0013 -0.0001 -0.0000 0.0000 -0.0008 0.0015 -0.0028 40. C 3 (d3) 0.0003 -0.0005 -0.0000 -0.0000 -0.0000 -0.0010 0.0020 0.0015 41. C 3 (d4) 0.0016 -0.0009 -0.0002 -0.0001 -0.0000 0.0004 -0.0015 0.0027 42. C 3 (d1) -0.0003 -0.0023 -0.0003 0.0001 0.0000 0.0017 -0.0027 -0.0014 43. C 4 (S) 0.0084 0.0071 -0.0019 0.0005 -0.0000 0.0001 -0.0006 -0.0005 44. C 4 (S) -0.0276 -0.0170 0.0038 0.0001 0.0008 -0.0011 0.0008 0.0092 45. C 4 (S) -0.0131 -0.0150 0.0033 -0.0019 -0.0001 0.0070 -0.0137 -0.0067 46. C 4 (px) 0.0401 0.0285 -0.0068 0.0024 -0.0029 -0.0013 0.0024 0.0049 47. C 4 (py) -0.0195 -0.0337 0.0029 -0.0013 0.0000 -0.0024 0.0079 0.0164 48. C 4 (pz) -0.0061 -0.0093 -0.0033 0.0001 -0.0014 -0.0014 0.0008 0.0236 49. C 4 (px) 0.0008 0.0118 -0.0029 0.0028 -0.0015 -0.0042 0.0148 0.0194 50. C 4 (py) 0.0159 -0.0019 0.0018 -0.0014 -0.0004 -0.0008 0.0027 0.0090 51. C 4 (pz) -0.0004 0.0007 -0.0015 0.0004 -0.0000 -0.0031 0.0058 0.0144 52. C 4 (d5) -0.0081 -0.0034 -0.0002 0.0006 -0.0002 0.0001 -0.0002 -0.0010 53. C 4 (d2) -0.0053 -0.0025 0.0003 0.0001 -0.0005 0.0000 -0.0006 0.0011 54. C 4 (d3) 0.0027 0.0025 -0.0000 -0.0001 0.0002 -0.0002 0.0001 0.0006 55. C 4 (d4) -0.0073 -0.0063 -0.0003 -0.0002 0.0002 -0.0002 0.0006 0.0027 56. C 4 (d1) -0.0162 -0.0050 -0.0005 0.0009 0.0003 0.0004 -0.0005 -0.0009 57. O 5 (S) 0.0053 -0.0025 0.0002 -0.0001 -0.0002 0.0002 -0.0007 -0.0001 58. O 5 (S) -0.0119 0.0052 -0.0008 0.0004 0.0003 -0.0005 0.0007 -0.0060 59. O 5 (S) -0.0206 0.0049 -0.0017 0.0007 0.0011 0.0000 -0.0001 -0.0080 60. O 5 (px) 0.0184 0.0005 0.0008 -0.0012 -0.0002 -0.0045 0.0097 0.0315 61. O 5 (py) -0.0007 0.0331 0.0025 -0.0004 -0.0001 0.0045 -0.0150 -0.0235 62. O 5 (pz) -0.0047 0.0109 0.0018 0.0003 -0.0001 -0.0036 0.0048 0.0387 63. O 5 (px) 0.0113 -0.0013 0.0009 -0.0007 -0.0004 -0.0017 0.0063 0.0228 64. O 5 (py) -0.0013 0.0238 0.0015 -0.0001 -0.0002 0.0061 -0.0150 -0.0187 65. O 5 (pz) -0.0040 0.0075 0.0015 0.0001 0.0001 -0.0029 0.0033 0.0258 66. O 5 (d5) -0.0007 0.0004 -0.0000 0.0000 -0.0000 0.0001 -0.0004 0.0001 67. O 5 (d2) 0.0001 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 68. O 5 (d3) -0.0000 0.0000 0.0000 -0.0000 0.0001 0.0002 -0.0003 -0.0015 69. O 5 (d4) -0.0007 -0.0001 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0002 70. O 5 (d1) -0.0009 0.0001 0.0000 0.0001 0.0000 0.0000 -0.0002 -0.0009 71. O 6 (S) 0.0001 0.0006 0.0001 -0.0000 -0.0000 -0.0008 0.0022 -0.0008 72. O 6 (S) -0.0007 -0.0010 -0.0002 0.0001 0.0000 0.0019 -0.0045 0.0073 73. O 6 (S) -0.0007 -0.0026 -0.0003 -0.0001 0.0001 0.0001 -0.0048 0.0094 74. O 6 (px) 0.0045 0.0030 0.0003 -0.0001 -0.0004 0.0044 -0.0160 0.0053 75. O 6 (py) -0.0028 0.0010 0.0002 -0.0000 -0.0002 -0.0083 0.0269 0.0066 76. O 6 (pz) 0.0006 -0.0118 -0.0010 -0.0002 -0.0000 -0.0023 0.0090 -0.0123 77. O 6 (px) 0.0029 0.0016 0.0002 -0.0001 -0.0002 0.0027 -0.0105 0.0033 78. O 6 (py) -0.0018 0.0004 0.0000 0.0000 -0.0001 -0.0040 0.0154 0.0014 79. O 6 (pz) 0.0003 -0.0092 -0.0008 -0.0001 -0.0001 -0.0017 0.0064 -0.0077 80. O 6 (d5) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0001 81. O 6 (d2) 0.0000 0.0003 0.0000 0.0000 -0.0000 0.0000 -0.0003 0.0004 82. O 6 (d3) 0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0001 0.0002 0.0007 83. O 6 (d4) 0.0000 -0.0003 -0.0000 -0.0000 0.0000 -0.0004 0.0013 0.0008 84. O 6 (d1) -0.0001 -0.0002 -0.0000 0.0000 0.0000 0.0002 -0.0006 -0.0005 85. O 7 (S) 0.0016 -0.0003 -0.0004 -0.0001 -0.0002 -0.0035 0.0078 0.0061 86. O 7 (S) -0.0018 0.0027 0.0005 0.0001 0.0002 0.0076 -0.0174 -0.0164 87. O 7 (S) -0.0131 0.0014 0.0004 0.0007 0.0004 0.0129 -0.0293 -0.0276 88. O 7 (px) 0.0143 0.0129 -0.0006 -0.0003 -0.0004 0.0129 -0.0301 -0.0398 89. O 7 (py) -0.0179 -0.0274 0.0006 -0.0004 0.0000 -0.0029 0.0086 0.0298 90. O 7 (pz) -0.0047 -0.0015 0.0003 0.0002 0.0001 -0.0045 0.0128 0.0611 91. O 7 (px) 0.0166 0.0107 -0.0003 -0.0005 -0.0002 0.0117 -0.0223 -0.0291 92. O 7 (py) -0.0156 -0.0224 0.0005 -0.0003 0.0001 -0.0032 0.0084 0.0211 93. O 7 (pz) -0.0044 -0.0012 0.0002 0.0002 0.0002 -0.0057 0.0133 0.0429 94. O 7 (d5) 0.0003 0.0006 -0.0000 0.0000 0.0000 0.0005 -0.0012 -0.0003 95. O 7 (d2) -0.0001 -0.0002 -0.0000 -0.0000 0.0000 0.0001 -0.0006 -0.0010 96. O 7 (d3) -0.0002 -0.0003 0.0000 -0.0000 0.0000 0.0001 -0.0002 0.0017 97. O 7 (d4) -0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0010 0.0021 0.0010 98. O 7 (d1) -0.0006 -0.0002 -0.0000 0.0000 -0.0000 0.0002 -0.0006 -0.0015 99. O 8 (S) -0.0024 -0.0018 0.0001 0.0001 0.0001 -0.0002 0.0001 0.0005 100. O 8 (S) 0.0037 0.0029 0.0000 -0.0003 -0.0003 0.0003 -0.0008 0.0027 101. O 8 (S) 0.0137 0.0064 0.0002 -0.0008 -0.0002 -0.0004 0.0016 0.0098 102. O 8 (px) -0.0149 -0.0264 -0.0003 -0.0006 -0.0002 0.0034 -0.0078 -0.0189 103. O 8 (py) 0.0123 0.0169 -0.0009 0.0012 0.0003 -0.0014 0.0054 -0.0057 104. O 8 (pz) -0.0032 -0.0120 0.0004 0.0000 0.0001 0.0011 -0.0022 -0.0254 105. O 8 (px) -0.0108 -0.0165 -0.0001 -0.0003 -0.0001 0.0023 -0.0052 -0.0097 106. O 8 (py) 0.0079 0.0100 -0.0006 0.0007 0.0001 -0.0013 0.0046 -0.0005 107. O 8 (pz) -0.0037 -0.0091 0.0003 0.0000 0.0002 0.0010 -0.0021 -0.0175 108. O 8 (d5) 0.0002 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0003 109. O 8 (d2) -0.0003 -0.0007 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0007 110. O 8 (d3) 0.0003 0.0001 -0.0000 0.0000 0.0000 0.0001 -0.0001 -0.0010 111. O 8 (d4) -0.0013 -0.0018 0.0000 -0.0000 -0.0000 -0.0001 0.0002 0.0004 112. O 8 (d1) 0.0006 0.0001 -0.0000 0.0000 0.0000 0.0001 -0.0001 -0.0009 113. C 9 (S) -0.0720 -0.0039 -0.0009 0.0117 0.0046 0.0002 -0.0002 -0.0051 114. C 9 (S) 0.1390 0.0136 0.0016 -0.0166 -0.0064 -0.0002 -0.0010 0.0139 115. C 9 (S) 0.0682 0.0041 0.0007 -0.0085 -0.0037 -0.0051 0.0139 0.0262 116. C 9 (px) -0.0321 -0.0163 0.0107 0.0041 0.0004 -0.0004 0.0025 0.0017 117. C 9 (py) 0.3228 0.1275 0.0040 -0.0109 -0.0083 0.0000 -0.0003 0.0012 118. C 9 (pz) 0.1274 0.0515 0.0003 -0.0090 0.0101 0.0003 -0.0003 -0.0042 119. C 9 (px) -0.0240 -0.0066 0.0040 0.0030 0.0005 -0.0020 0.0064 0.0050 120. C 9 (py) 0.1304 0.0486 0.0015 -0.0049 -0.0035 0.0012 -0.0038 -0.0049 121. C 9 (pz) 0.0496 0.0189 -0.0001 -0.0035 0.0043 -0.0004 0.0023 0.0013 122. C 9 (d5) -0.0046 -0.0024 -0.0002 0.0003 -0.0004 -0.0001 -0.0000 0.0009 123. C 9 (d2) -0.0017 -0.0014 0.0003 0.0001 -0.0001 -0.0001 0.0003 0.0011 124. C 9 (d3) 0.0096 0.0039 0.0001 -0.0003 -0.0002 -0.0000 0.0000 -0.0000 125. C 9 (d4) -0.0106 -0.0051 0.0001 0.0004 0.0002 -0.0001 0.0004 0.0006 126. C 9 (d1) -0.0012 -0.0009 -0.0004 -0.0001 0.0001 -0.0000 -0.0001 0.0002 127. H10 (S) -0.0367 -0.0362 -0.0005 -0.0007 -0.0120 -0.0005 0.0001 0.0122 128. H10 (S) -0.0318 -0.0168 -0.0008 0.0018 -0.0039 -0.0005 0.0013 0.0051 129. H10 (px) -0.0007 -0.0007 0.0003 0.0001 -0.0001 -0.0000 0.0000 -0.0000 130. H10 (py) 0.0108 0.0043 0.0002 -0.0004 -0.0002 0.0000 -0.0000 -0.0001 131. H10 (pz) 0.0052 -0.0003 -0.0000 -0.0008 -0.0008 -0.0000 -0.0000 0.0009 132. H11 (S) -0.0359 -0.0314 -0.0080 -0.0079 0.0042 0.0001 -0.0017 0.0029 133. H11 (S) -0.0291 -0.0120 -0.0033 -0.0008 0.0024 -0.0001 0.0003 -0.0018 134. H11 (px) -0.0004 -0.0019 -0.0001 -0.0006 0.0001 0.0000 0.0000 0.0006 135. H11 (py) 0.0110 0.0030 -0.0002 -0.0010 -0.0002 0.0000 -0.0002 0.0003 136. H11 (pz) 0.0041 0.0025 0.0002 0.0001 0.0003 0.0000 -0.0000 -0.0005 137. H12 (S) 0.3741 0.1310 0.0031 -0.0201 -0.0066 0.0002 -0.0015 0.0048 138. H12 (S) 0.1310 0.0553 0.0011 -0.0056 -0.0016 0.0006 -0.0017 -0.0023 139. H12 (px) 0.0031 0.0011 0.0004 -0.0001 -0.0001 -0.0000 -0.0000 0.0000 140. H12 (py) -0.0201 -0.0056 -0.0001 0.0015 0.0004 0.0000 0.0001 -0.0007 141. H12 (pz) -0.0066 -0.0016 -0.0001 0.0004 0.0006 -0.0000 -0.0000 -0.0006 142. C13 (S) 0.0002 0.0006 -0.0000 0.0000 -0.0000 2.0575 -0.0845 -0.1114 143. C13 (S) -0.0015 -0.0017 -0.0000 0.0001 -0.0000 -0.0845 0.2965 0.1532 144. C13 (S) 0.0048 -0.0023 0.0000 -0.0007 -0.0006 -0.1114 0.1532 0.0964 145. C13 (px) -0.0005 0.0038 -0.0001 -0.0001 0.0000 -0.0020 -0.0005 0.0031 146. C13 (py) 0.0014 -0.0004 -0.0002 0.0000 -0.0001 0.0009 0.0006 0.0006 147. C13 (pz) 0.0000 0.0005 0.0000 -0.0000 -0.0001 0.0012 -0.0021 -0.0134 148. C13 (px) -0.0056 -0.0000 0.0000 0.0003 0.0003 -0.0079 0.0249 0.0104 149. C13 (py) 0.0015 0.0005 -0.0000 -0.0001 -0.0001 0.0023 -0.0099 0.0009 150. C13 (pz) 0.0001 -0.0006 0.0001 -0.0001 -0.0001 0.0014 -0.0038 -0.0058 151. C13 (d5) -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0008 -0.0006 0.0006 152. C13 (d2) -0.0001 0.0002 0.0000 0.0000 -0.0000 0.0008 -0.0002 -0.0004 153. C13 (d3) 0.0002 0.0001 -0.0000 -0.0000 -0.0000 -0.0004 0.0002 -0.0002 154. C13 (d4) 0.0000 -0.0005 -0.0000 -0.0000 -0.0000 -0.0015 0.0013 0.0011 155. C13 (d1) 0.0001 -0.0002 -0.0000 0.0000 0.0000 0.0014 -0.0011 0.0002 156. H14 (S) -0.0005 -0.0013 -0.0000 0.0001 0.0001 -0.0717 0.1402 0.0852 157. H14 (S) 0.0012 0.0005 0.0001 -0.0001 0.0000 -0.0028 0.0127 0.0104 158. H14 (px) -0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0005 -0.0012 -0.0005 159. H14 (py) 0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0002 0.0002 160. H14 (pz) -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0123 0.0176 0.0097 161. H15 (S) 0.0004 0.0015 -0.0001 -0.0000 -0.0001 -0.0714 0.1388 0.0710 162. H15 (S) 0.0023 0.0007 -0.0001 -0.0001 -0.0001 -0.0027 0.0122 0.0051 163. H15 (px) 0.0000 0.0001 0.0000 -0.0000 0.0000 0.0086 -0.0125 -0.0066 164. H15 (py) 0.0001 -0.0002 0.0000 -0.0000 -0.0000 0.0078 -0.0109 -0.0054 165. H15 (pz) -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0047 -0.0065 -0.0038 166. H16 (S) -0.0021 0.0009 0.0001 0.0001 0.0000 -0.0720 0.1390 0.0682 167. H16 (S) 0.0009 0.0038 0.0001 -0.0000 0.0000 -0.0039 0.0136 0.0041 168. H16 (px) -0.0001 -0.0001 -0.0000 -0.0000 0.0000 0.0009 -0.0016 -0.0007 169. H16 (py) -0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0117 0.0166 0.0085 170. H16 (pz) 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0046 -0.0064 -0.0037 171. H17 (S) -0.0290 -0.0216 -0.0018 0.0012 -0.0020 -0.0010 -0.0002 0.0199 172. H17 (S) -0.0201 -0.0129 -0.0013 0.0011 -0.0016 -0.0005 -0.0001 0.0031 173. H17 (px) 0.0020 0.0010 -0.0002 -0.0001 -0.0001 0.0000 -0.0005 -0.0007 174. H17 (py) -0.0018 -0.0014 0.0001 0.0000 0.0001 -0.0001 0.0004 0.0003 175. H17 (pz) 0.0004 0.0007 -0.0000 0.0001 0.0000 0.0002 -0.0002 -0.0015 176. H18 (S) -0.0001 -0.0011 0.0000 -0.0001 0.0003 0.0096 -0.0313 -0.0149 177. H18 (S) -0.0009 -0.0011 -0.0001 0.0000 0.0000 0.0048 -0.0129 -0.0085 178. H18 (px) 0.0005 0.0002 0.0000 -0.0000 -0.0000 -0.0003 0.0009 0.0006 179. H18 (py) -0.0002 0.0004 0.0000 0.0000 0.0000 0.0005 -0.0010 -0.0010 180. H18 (pz) 0.0002 0.0001 -0.0000 0.0000 -0.0000 0.0004 -0.0001 0.0001 AO 145 146 147 148 149 150 151 152 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0089 -0.0005 -0.0014 0.0030 0.0037 0.0038 0.0000 -0.0000 2. C 1 (S) -0.0285 0.0003 0.0020 -0.0088 -0.0034 -0.0048 -0.0001 -0.0001 3. C 1 (S) -0.0330 0.0053 0.0115 -0.0124 0.0014 -0.0006 -0.0007 0.0003 4. C 1 (px) -0.0457 0.0008 0.0032 -0.0242 0.0028 0.0055 0.0006 -0.0009 5. C 1 (py) 0.0108 0.0007 0.0016 -0.0011 0.0041 0.0034 -0.0003 0.0004 6. C 1 (pz) -0.0040 0.0030 -0.0004 -0.0042 0.0027 0.0011 -0.0006 0.0007 7. C 1 (px) 0.0023 0.0044 0.0075 0.0001 -0.0025 0.0000 0.0001 -0.0001 8. C 1 (py) -0.0067 0.0017 0.0052 0.0004 0.0019 0.0020 -0.0001 0.0003 9. C 1 (pz) -0.0053 0.0038 0.0017 0.0001 0.0011 0.0005 -0.0007 0.0009 10. C 1 (d5) -0.0006 0.0002 -0.0006 -0.0004 0.0008 -0.0006 -0.0001 -0.0001 11. C 1 (d2) 0.0007 0.0010 -0.0012 0.0013 0.0028 -0.0016 -0.0001 0.0002 12. C 1 (d3) 0.0010 -0.0000 0.0001 -0.0003 0.0002 -0.0003 -0.0001 0.0001 13. C 1 (d4) 0.0002 -0.0005 0.0001 0.0005 0.0002 0.0007 0.0002 0.0000 14. C 1 (d1) 0.0042 -0.0006 0.0008 0.0032 -0.0010 0.0020 -0.0001 0.0003 15. C 2 (S) 0.0615 -0.0235 -0.0145 0.0107 -0.0028 -0.0100 0.0024 0.0043 16. C 2 (S) -0.1422 0.0509 0.0357 -0.0387 0.0125 0.0219 -0.0040 -0.0077 17. C 2 (S) -0.1086 0.0589 0.0180 -0.0088 -0.0015 0.0201 -0.0039 -0.0034 18. C 2 (px) -0.2544 0.1164 0.0806 -0.0941 0.0432 0.0238 -0.0053 -0.0066 19. C 2 (py) 0.1269 -0.0245 -0.0273 0.0539 -0.0311 -0.0073 -0.0002 0.0066 20. C 2 (pz) 0.0895 -0.0320 -0.0149 0.0144 -0.0062 -0.0082 0.0111 -0.0112 21. C 2 (px) -0.1088 0.0517 0.0608 -0.0340 0.0135 0.0188 -0.0034 -0.0025 22. C 2 (py) 0.0603 0.0146 -0.0159 0.0283 -0.0087 -0.0001 0.0001 0.0029 23. C 2 (pz) 0.0422 -0.0183 0.0067 0.0019 0.0029 -0.0013 0.0040 -0.0042 24. C 2 (d5) 0.0004 -0.0001 -0.0127 -0.0013 -0.0005 -0.0048 0.0010 -0.0006 25. C 2 (d2) 0.0093 -0.0037 0.0156 0.0037 -0.0017 0.0076 -0.0008 0.0007 26. C 2 (d3) -0.0018 0.0004 -0.0063 -0.0009 -0.0003 -0.0025 0.0003 -0.0002 27. C 2 (d4) 0.0012 0.0153 0.0035 0.0016 0.0063 0.0025 0.0000 -0.0000 28. C 2 (d1) 0.0125 0.0135 -0.0037 0.0046 0.0067 -0.0016 0.0001 0.0003 29. C 3 (S) -0.0080 0.0089 -0.0012 -0.0065 0.0091 -0.0024 0.0009 -0.0014 30. C 3 (S) 0.0193 -0.0241 0.0041 0.0177 -0.0199 0.0033 -0.0026 0.0030 31. C 3 (S) 0.0321 -0.0678 0.0218 0.0114 -0.0292 0.0053 -0.0026 0.0030 32. C 3 (px) 0.0055 -0.0114 -0.0000 0.0128 -0.0060 -0.0102 -0.0017 0.0005 33. C 3 (py) -0.0265 0.0341 -0.0096 -0.0121 0.0152 -0.0076 0.0057 -0.0054 34. C 3 (pz) 0.0167 -0.0158 -0.0128 0.0002 -0.0188 -0.0106 -0.0001 0.0010 35. C 3 (px) 0.0022 0.0084 -0.0207 -0.0064 0.0129 -0.0129 0.0004 -0.0000 36. C 3 (py) -0.0130 0.0305 -0.0142 -0.0002 0.0043 -0.0024 0.0014 -0.0010 37. C 3 (pz) 0.0010 -0.0151 -0.0053 -0.0021 -0.0106 -0.0072 0.0001 0.0002 38. C 3 (d5) 0.0054 -0.0029 -0.0020 0.0027 -0.0011 -0.0002 0.0003 -0.0002 39. C 3 (d2) -0.0030 0.0011 0.0017 -0.0003 -0.0024 -0.0005 -0.0001 -0.0000 40. C 3 (d3) -0.0065 0.0002 0.0010 -0.0039 0.0013 -0.0010 -0.0003 0.0003 41. C 3 (d4) -0.0030 -0.0022 0.0013 -0.0075 0.0054 -0.0019 0.0001 -0.0004 42. C 3 (d1) 0.0108 -0.0053 -0.0029 0.0050 -0.0042 -0.0007 0.0004 0.0001 43. C 4 (S) 0.0004 -0.0022 -0.0008 0.0010 0.0022 -0.0011 -0.0001 0.0001 44. C 4 (S) -0.0054 0.0061 0.0028 -0.0063 -0.0005 0.0038 -0.0001 -0.0003 45. C 4 (S) 0.0164 0.0074 -0.0023 -0.0013 0.0013 -0.0003 -0.0004 0.0001 46. C 4 (px) -0.0047 0.0068 0.0021 -0.0028 -0.0030 0.0040 0.0002 -0.0002 47. C 4 (py) -0.0066 0.0009 -0.0001 0.0058 -0.0021 0.0057 0.0009 -0.0008 48. C 4 (pz) -0.0071 -0.0004 0.0054 -0.0133 0.0044 0.0030 -0.0011 0.0004 49. C 4 (px) -0.0001 0.0009 -0.0070 -0.0020 0.0023 -0.0005 0.0007 -0.0008 50. C 4 (py) -0.0136 0.0039 0.0010 -0.0002 0.0039 0.0023 -0.0002 0.0004 51. C 4 (pz) -0.0087 -0.0021 0.0061 -0.0064 0.0021 0.0041 -0.0003 -0.0002 52. C 4 (d5) 0.0000 -0.0000 -0.0002 0.0002 -0.0006 -0.0006 0.0000 -0.0001 53. C 4 (d2) 0.0008 -0.0003 -0.0001 -0.0002 0.0008 0.0001 -0.0001 0.0001 54. C 4 (d3) -0.0005 0.0003 0.0006 -0.0008 0.0008 0.0002 -0.0000 -0.0000 55. C 4 (d4) -0.0011 0.0004 0.0001 -0.0015 0.0006 0.0006 0.0001 -0.0001 56. C 4 (d1) 0.0011 0.0005 -0.0000 0.0009 0.0002 0.0001 0.0000 -0.0000 57. O 5 (S) 0.0034 -0.0019 -0.0001 0.0032 -0.0013 -0.0002 -0.0000 0.0002 58. O 5 (S) -0.0077 0.0026 0.0011 -0.0055 0.0052 -0.0032 -0.0002 -0.0003 59. O 5 (S) -0.0145 0.0137 -0.0059 -0.0119 0.0163 -0.0112 -0.0003 -0.0005 60. O 5 (px) -0.0276 0.0155 0.0049 -0.0317 0.0228 0.0019 0.0007 -0.0014 61. O 5 (py) 0.0231 -0.0169 -0.0027 0.0156 0.0009 -0.0071 -0.0025 0.0025 62. O 5 (pz) -0.0174 0.0088 0.0074 -0.0169 0.0202 0.0131 -0.0004 -0.0000 63. O 5 (px) -0.0181 0.0169 -0.0020 -0.0206 0.0199 -0.0018 0.0006 -0.0010 64. O 5 (py) 0.0234 -0.0171 -0.0025 0.0129 -0.0011 -0.0051 -0.0018 0.0019 65. O 5 (pz) -0.0131 0.0084 0.0078 -0.0117 0.0156 0.0106 -0.0005 0.0001 66. O 5 (d5) -0.0001 -0.0002 0.0001 -0.0003 0.0004 -0.0001 -0.0001 0.0000 67. O 5 (d2) 0.0003 -0.0003 -0.0003 -0.0003 -0.0000 -0.0002 0.0000 0.0000 68. O 5 (d3) 0.0005 -0.0003 -0.0002 0.0006 -0.0003 -0.0005 -0.0000 0.0000 69. O 5 (d4) 0.0004 0.0001 -0.0004 0.0003 0.0003 -0.0003 0.0000 -0.0000 70. O 5 (d1) -0.0000 0.0004 -0.0002 0.0005 -0.0002 -0.0003 0.0000 -0.0001 71. O 6 (S) 0.0010 0.0042 -0.0008 0.0064 -0.0011 -0.0003 0.0000 0.0007 72. O 6 (S) -0.0035 -0.0083 -0.0004 -0.0146 0.0025 0.0021 0.0004 -0.0013 73. O 6 (S) -0.0094 -0.0170 0.0121 -0.0223 0.0008 0.0094 -0.0000 -0.0014 74. O 6 (px) -0.0125 -0.0190 0.0005 -0.0491 0.0301 -0.0133 -0.0021 0.0000 75. O 6 (py) -0.0111 0.0265 -0.0004 0.0154 -0.0307 0.0183 0.0007 0.0013 76. O 6 (pz) -0.0192 -0.0018 -0.0105 -0.0098 -0.0161 -0.0225 -0.0000 0.0002 77. O 6 (px) -0.0068 -0.0147 0.0003 -0.0316 0.0194 -0.0095 -0.0012 -0.0003 78. O 6 (py) -0.0063 0.0168 -0.0007 0.0121 -0.0216 0.0115 0.0003 0.0010 79. O 6 (pz) -0.0145 0.0016 -0.0042 -0.0073 -0.0091 -0.0132 -0.0002 0.0002 80. O 6 (d5) -0.0002 -0.0003 -0.0004 -0.0006 -0.0004 -0.0003 0.0000 0.0000 81. O 6 (d2) 0.0004 0.0001 0.0008 -0.0001 0.0009 0.0007 -0.0001 0.0000 82. O 6 (d3) -0.0001 0.0004 0.0001 0.0001 0.0003 0.0007 0.0000 -0.0000 83. O 6 (d4) -0.0008 0.0015 -0.0000 0.0008 -0.0010 0.0007 0.0002 -0.0001 84. O 6 (d1) 0.0001 -0.0010 0.0003 0.0007 -0.0002 -0.0000 -0.0000 -0.0000 85. O 7 (S) -0.0154 -0.0040 -0.0022 0.0001 -0.0011 0.0031 0.0006 -0.0006 86. O 7 (S) 0.0368 0.0090 0.0035 0.0036 0.0032 -0.0041 -0.0012 0.0015 87. O 7 (S) 0.0668 0.0216 0.0183 0.0106 0.0092 0.0007 -0.0012 0.0019 88. O 7 (px) 0.0561 0.0036 0.0021 0.0248 0.0034 0.0033 -0.0028 0.0019 89. O 7 (py) 0.0013 -0.0024 0.0111 0.0152 -0.0009 0.0267 -0.0013 0.0021 90. O 7 (pz) -0.0088 0.0152 -0.0077 0.0060 0.0348 -0.0136 -0.0016 0.0009 91. O 7 (px) 0.0451 0.0032 0.0047 0.0152 0.0008 0.0013 -0.0012 0.0012 92. O 7 (py) -0.0084 -0.0012 0.0134 0.0049 0.0004 0.0196 -0.0008 0.0007 93. O 7 (pz) -0.0139 0.0148 -0.0034 0.0020 0.0249 -0.0093 -0.0014 0.0007 94. O 7 (d5) 0.0032 0.0001 -0.0012 0.0008 0.0006 -0.0009 0.0002 -0.0001 95. O 7 (d2) 0.0002 -0.0004 0.0008 -0.0000 -0.0002 0.0005 0.0000 -0.0002 96. O 7 (d3) 0.0012 -0.0006 -0.0010 0.0007 0.0006 -0.0004 0.0001 -0.0001 97. O 7 (d4) -0.0067 0.0016 0.0006 -0.0030 0.0009 -0.0006 -0.0000 -0.0002 98. O 7 (d1) 0.0005 0.0007 -0.0002 0.0006 0.0001 -0.0001 -0.0002 0.0000 99. O 8 (S) -0.0016 -0.0002 -0.0002 -0.0012 0.0000 -0.0000 0.0000 -0.0001 100. O 8 (S) 0.0025 0.0002 -0.0003 0.0004 0.0005 0.0013 -0.0000 0.0001 101. O 8 (S) 0.0053 0.0028 0.0033 0.0001 0.0021 0.0047 0.0002 0.0002 102. O 8 (px) 0.0183 -0.0007 -0.0009 0.0139 -0.0048 -0.0079 -0.0013 0.0012 103. O 8 (py) -0.0040 0.0010 -0.0013 0.0081 0.0009 -0.0065 0.0007 -0.0005 104. O 8 (pz) 0.0045 -0.0042 0.0031 0.0043 -0.0153 0.0082 0.0011 -0.0006 105. O 8 (px) 0.0128 -0.0007 -0.0008 0.0090 -0.0021 -0.0042 -0.0010 0.0009 106. O 8 (py) -0.0040 0.0015 -0.0008 0.0039 0.0012 -0.0038 0.0006 -0.0005 107. O 8 (pz) 0.0038 -0.0036 0.0024 0.0024 -0.0110 0.0064 0.0010 -0.0007 108. O 8 (d5) -0.0001 -0.0000 0.0001 -0.0003 -0.0000 0.0004 0.0000 -0.0000 109. O 8 (d2) 0.0001 -0.0000 -0.0000 0.0002 -0.0004 0.0000 0.0000 0.0000 110. O 8 (d3) 0.0002 -0.0000 0.0000 0.0002 -0.0003 0.0000 0.0000 -0.0000 111. O 8 (d4) -0.0002 -0.0001 -0.0001 -0.0001 -0.0002 -0.0000 -0.0000 0.0000 112. O 8 (d1) 0.0002 -0.0000 -0.0000 0.0006 -0.0002 -0.0004 -0.0000 0.0000 113. C 9 (S) 0.0004 -0.0000 0.0003 0.0020 -0.0012 -0.0004 -0.0001 0.0001 114. C 9 (S) -0.0025 0.0003 -0.0003 -0.0064 0.0038 0.0023 -0.0000 -0.0003 115. C 9 (S) -0.0017 -0.0012 -0.0042 -0.0050 0.0049 0.0013 0.0009 -0.0011 116. C 9 (px) -0.0022 -0.0010 -0.0015 0.0016 0.0007 0.0002 0.0005 -0.0003 117. C 9 (py) -0.0010 0.0016 0.0010 -0.0038 -0.0008 0.0003 -0.0001 0.0001 118. C 9 (pz) 0.0015 -0.0010 -0.0016 0.0025 -0.0005 -0.0021 0.0002 -0.0001 119. C 9 (px) 0.0016 -0.0038 -0.0025 0.0018 -0.0009 -0.0004 0.0006 -0.0004 120. C 9 (py) 0.0007 -0.0008 0.0005 -0.0009 -0.0030 0.0002 -0.0002 0.0002 121. C 9 (pz) -0.0002 -0.0003 -0.0021 0.0004 -0.0002 -0.0015 0.0002 -0.0001 122. C 9 (d5) -0.0005 0.0001 0.0002 -0.0006 0.0002 0.0002 -0.0000 0.0000 123. C 9 (d2) -0.0003 0.0001 0.0001 -0.0004 0.0002 0.0001 -0.0000 -0.0000 124. C 9 (d3) -0.0001 0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0000 125. C 9 (d4) 0.0000 -0.0000 -0.0000 0.0004 -0.0002 0.0003 0.0000 -0.0000 126. C 9 (d1) 0.0000 -0.0001 0.0002 0.0002 -0.0002 0.0002 -0.0000 0.0000 127. H10 (S) -0.0036 0.0011 0.0020 -0.0067 0.0025 0.0032 -0.0003 -0.0000 128. H10 (S) -0.0023 -0.0001 0.0003 -0.0025 0.0001 -0.0001 -0.0002 0.0001 129. H10 (px) -0.0001 -0.0001 -0.0000 0.0001 -0.0001 -0.0000 0.0000 -0.0000 130. H10 (py) 0.0002 0.0001 0.0001 -0.0001 -0.0000 0.0000 -0.0000 0.0000 131. H10 (pz) -0.0001 0.0000 0.0000 -0.0004 0.0002 0.0001 -0.0000 -0.0000 132. H11 (S) 0.0020 -0.0010 -0.0006 0.0003 0.0003 0.0002 -0.0002 0.0000 133. H11 (S) 0.0016 -0.0021 -0.0003 0.0020 -0.0029 0.0006 0.0002 -0.0000 134. H11 (px) -0.0002 -0.0000 -0.0001 -0.0003 0.0002 0.0001 0.0000 -0.0000 135. H11 (py) 0.0003 0.0000 -0.0000 -0.0001 0.0001 -0.0000 -0.0000 0.0000 136. H11 (pz) 0.0001 0.0000 -0.0000 0.0002 -0.0000 -0.0001 0.0000 0.0000 137. H12 (S) -0.0005 0.0014 0.0000 -0.0056 0.0015 0.0001 -0.0000 -0.0001 138. H12 (S) 0.0038 -0.0004 0.0005 -0.0000 0.0005 -0.0006 -0.0002 0.0002 139. H12 (px) -0.0001 -0.0002 0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 140. H12 (py) -0.0001 0.0000 -0.0000 0.0003 -0.0001 -0.0001 0.0000 0.0000 141. H12 (pz) 0.0000 -0.0001 -0.0001 0.0003 -0.0001 -0.0001 0.0000 -0.0000 142. C13 (S) -0.0020 0.0009 0.0012 -0.0079 0.0023 0.0014 0.0008 0.0008 143. C13 (S) -0.0005 0.0006 -0.0021 0.0249 -0.0099 -0.0038 -0.0006 -0.0002 144. C13 (S) 0.0031 0.0006 -0.0134 0.0104 0.0009 -0.0058 0.0006 -0.0004 145. C13 (px) 0.3799 0.0114 0.0079 0.1452 -0.0004 0.0068 0.0042 0.0099 146. C13 (py) 0.0114 0.3965 -0.0036 0.0070 0.1541 0.0010 -0.0009 0.0004 147. C13 (pz) 0.0079 -0.0036 0.3982 0.0084 -0.0008 0.1660 -0.0159 0.0019 148. C13 (px) 0.1452 0.0070 0.0084 0.0636 -0.0037 0.0060 0.0010 0.0042 149. C13 (py) -0.0004 0.1541 -0.0008 -0.0037 0.0672 -0.0009 -0.0004 -0.0001 150. C13 (pz) 0.0068 0.0010 0.1660 0.0060 -0.0009 0.0720 -0.0065 0.0009 151. C13 (d5) 0.0042 -0.0009 -0.0159 0.0010 -0.0004 -0.0065 0.0010 -0.0003 152. C13 (d2) 0.0099 0.0004 0.0019 0.0042 -0.0001 0.0009 -0.0003 0.0008 153. C13 (d3) 0.0013 0.0118 -0.0000 0.0004 0.0043 0.0000 0.0001 -0.0002 154. C13 (d4) -0.0091 0.0115 -0.0013 -0.0031 0.0045 -0.0003 -0.0000 -0.0004 155. C13 (d1) 0.0142 0.0022 0.0008 0.0051 0.0011 0.0004 0.0003 0.0003 156. H14 (S) 0.0277 -0.0037 -0.3454 0.0165 -0.0067 -0.1449 0.0146 -0.0019 157. H14 (S) 0.0190 -0.0039 -0.1305 0.0037 -0.0016 -0.0532 0.0065 -0.0017 158. H14 (px) 0.0104 0.0013 0.0039 0.0039 0.0005 0.0017 -0.0001 0.0003 159. H14 (py) 0.0014 0.0132 -0.0009 0.0006 0.0052 -0.0003 0.0000 0.0000 160. H14 (pz) 0.0038 -0.0010 -0.0143 0.0026 -0.0010 -0.0061 0.0006 0.0000 161. H15 (S) 0.2492 0.2064 0.1313 0.1098 0.0732 0.0566 -0.0035 0.0072 162. H15 (S) 0.0979 0.0738 0.0502 0.0354 0.0296 0.0203 -0.0013 0.0029 163. H15 (px) -0.0039 -0.0109 -0.0068 -0.0025 -0.0040 -0.0027 0.0003 -0.0001 164. H15 (py) -0.0112 0.0031 -0.0068 -0.0054 0.0019 -0.0029 0.0002 -0.0003 165. H15 (pz) -0.0061 -0.0058 0.0099 -0.0026 -0.0020 0.0041 -0.0005 -0.0001 166. H16 (S) 0.0321 -0.3228 0.1274 0.0240 -0.1304 0.0496 -0.0046 0.0017 167. H16 (S) 0.0163 -0.1275 0.0515 0.0066 -0.0486 0.0189 -0.0024 0.0014 168. H16 (px) 0.0107 0.0040 -0.0003 0.0040 0.0015 0.0001 0.0002 0.0003 169. H16 (py) 0.0041 -0.0109 0.0090 0.0030 -0.0049 0.0035 -0.0003 0.0001 170. H16 (pz) -0.0004 0.0083 0.0101 -0.0005 0.0035 0.0043 -0.0004 0.0001 171. H17 (S) -0.0049 0.0018 0.0039 -0.0120 0.0003 0.0027 -0.0007 0.0000 172. H17 (S) -0.0008 0.0001 -0.0026 -0.0030 -0.0012 -0.0024 -0.0000 -0.0002 173. H17 (px) 0.0000 0.0002 -0.0001 0.0001 -0.0002 -0.0000 0.0000 -0.0000 174. H17 (py) -0.0000 -0.0000 0.0002 0.0003 -0.0002 0.0003 0.0000 -0.0000 175. H17 (pz) 0.0007 -0.0005 -0.0004 0.0010 -0.0002 -0.0003 0.0001 -0.0000 176. H18 (S) 0.0265 -0.0101 -0.0387 -0.0001 -0.0042 -0.0118 0.0095 -0.0130 177. H18 (S) 0.0269 -0.0051 -0.0485 0.0046 -0.0031 -0.0181 0.0053 -0.0041 178. H18 (px) -0.0064 0.0027 0.0013 -0.0026 0.0012 0.0005 -0.0001 -0.0003 179. H18 (py) 0.0040 -0.0021 -0.0009 0.0017 -0.0014 -0.0003 0.0000 0.0001 180. H18 (pz) 0.0014 -0.0006 -0.0024 0.0004 0.0000 -0.0014 -0.0002 0.0008 AO 153 154 155 156 157 158 159 160 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0002 0.0000 0.0003 0.0002 0.0022 -0.0001 -0.0003 -0.0002 2. C 1 (S) -0.0007 0.0000 -0.0009 0.0009 -0.0036 -0.0005 0.0002 0.0004 3. C 1 (S) -0.0003 -0.0012 -0.0014 -0.0077 -0.0059 -0.0007 0.0002 0.0002 4. C 1 (px) -0.0011 -0.0002 -0.0013 0.0069 -0.0019 -0.0010 -0.0000 0.0007 5. C 1 (py) 0.0003 -0.0007 0.0003 -0.0040 0.0058 0.0001 -0.0001 0.0000 6. C 1 (pz) -0.0004 -0.0004 -0.0004 -0.0024 -0.0041 0.0004 -0.0000 0.0001 7. C 1 (px) 0.0006 -0.0002 0.0005 -0.0042 -0.0023 0.0000 0.0002 -0.0001 8. C 1 (py) -0.0006 -0.0002 0.0001 -0.0024 -0.0031 -0.0001 0.0001 0.0000 9. C 1 (pz) -0.0005 -0.0003 -0.0004 -0.0025 -0.0057 0.0002 0.0001 0.0001 10. C 1 (d5) 0.0000 0.0001 -0.0001 -0.0001 -0.0004 -0.0000 -0.0000 -0.0000 11. C 1 (d2) -0.0002 0.0001 0.0000 0.0005 -0.0037 0.0002 0.0000 -0.0000 12. C 1 (d3) 0.0000 0.0000 0.0000 -0.0006 -0.0002 0.0000 0.0000 -0.0000 13. C 1 (d4) -0.0002 -0.0002 -0.0000 0.0015 0.0000 0.0001 -0.0000 0.0001 14. C 1 (d1) -0.0002 0.0005 0.0005 -0.0012 0.0000 0.0001 -0.0000 -0.0001 15. C 2 (S) -0.0013 -0.0048 0.0053 0.0048 0.0042 0.0009 -0.0003 0.0001 16. C 2 (S) 0.0023 0.0082 -0.0094 -0.0247 -0.0116 -0.0031 0.0008 -0.0013 17. C 2 (S) 0.0022 0.0064 -0.0089 0.0054 -0.0160 -0.0025 0.0010 0.0019 18. C 2 (px) 0.0045 0.0060 -0.0094 -0.0401 -0.0318 -0.0066 0.0033 0.0011 19. C 2 (py) 0.0004 -0.0106 -0.0036 0.0058 0.0035 0.0039 -0.0008 -0.0003 20. C 2 (pz) 0.0050 -0.0017 0.0060 0.0279 0.0529 0.0020 -0.0002 -0.0017 21. C 2 (px) 0.0020 0.0029 -0.0037 -0.0291 -0.0215 -0.0029 0.0014 0.0009 22. C 2 (py) 0.0009 -0.0028 -0.0010 0.0044 0.0035 0.0017 0.0004 -0.0002 23. C 2 (pz) 0.0015 -0.0012 0.0032 -0.0059 0.0158 0.0013 -0.0002 -0.0019 24. C 2 (d5) 0.0003 -0.0000 0.0002 0.0093 0.0077 -0.0002 0.0001 0.0001 25. C 2 (d2) -0.0003 -0.0001 0.0004 -0.0165 -0.0050 0.0004 -0.0002 -0.0008 26. C 2 (d3) 0.0001 0.0005 0.0002 0.0063 0.0030 -0.0002 -0.0000 0.0003 27. C 2 (d4) 0.0003 0.0008 0.0005 0.0021 -0.0003 0.0001 0.0005 0.0004 28. C 2 (d1) 0.0002 0.0006 0.0009 -0.0010 0.0000 0.0004 0.0004 -0.0004 29. C 3 (S) -0.0000 0.0011 0.0016 0.0046 0.0045 -0.0004 0.0001 0.0004 30. C 3 (S) -0.0009 -0.0032 -0.0037 -0.0120 -0.0127 0.0009 -0.0007 -0.0007 31. C 3 (S) -0.0018 -0.0057 -0.0028 -0.0312 -0.0132 0.0013 -0.0022 -0.0016 32. C 3 (px) -0.0011 -0.0017 -0.0015 -0.0073 -0.0083 0.0003 -0.0008 -0.0006 33. C 3 (py) 0.0024 0.0063 0.0076 0.0272 0.0163 -0.0018 0.0015 0.0007 34. C 3 (pz) 0.0007 -0.0026 -0.0019 0.0066 -0.0063 0.0010 -0.0012 0.0002 35. C 3 (px) -0.0002 -0.0003 0.0001 0.0149 0.0034 0.0003 0.0003 0.0005 36. C 3 (py) 0.0013 0.0027 0.0009 0.0194 0.0041 -0.0006 0.0008 0.0011 37. C 3 (pz) 0.0001 -0.0011 -0.0005 0.0035 -0.0037 0.0002 -0.0008 0.0001 38. C 3 (d5) 0.0000 -0.0002 0.0001 0.0020 0.0024 0.0001 -0.0001 0.0000 39. C 3 (d2) 0.0001 0.0000 -0.0001 -0.0012 -0.0028 -0.0000 -0.0001 -0.0001 40. C 3 (d3) -0.0002 0.0000 0.0000 -0.0012 -0.0022 -0.0001 -0.0000 0.0001 41. C 3 (d4) -0.0001 -0.0003 0.0004 -0.0007 0.0021 -0.0001 0.0000 -0.0000 42. C 3 (d1) -0.0001 -0.0000 0.0007 0.0024 0.0005 0.0003 -0.0002 -0.0001 43. C 4 (S) -0.0002 -0.0002 -0.0003 0.0008 0.0001 0.0000 -0.0002 0.0001 44. C 4 (S) 0.0004 0.0007 0.0004 -0.0028 -0.0004 -0.0002 0.0003 -0.0002 45. C 4 (S) 0.0011 0.0011 0.0011 -0.0049 0.0043 0.0002 0.0003 -0.0004 46. C 4 (px) 0.0004 0.0010 0.0010 -0.0016 -0.0011 -0.0001 0.0002 -0.0001 47. C 4 (py) -0.0003 0.0010 0.0003 0.0053 -0.0017 -0.0002 0.0001 -0.0001 48. C 4 (pz) -0.0005 0.0003 -0.0009 -0.0058 -0.0055 -0.0001 -0.0001 -0.0001 49. C 4 (px) 0.0001 0.0006 0.0003 0.0138 0.0042 0.0000 0.0001 0.0010 50. C 4 (py) -0.0008 0.0001 -0.0005 -0.0012 -0.0045 -0.0002 0.0002 -0.0002 51. C 4 (pz) -0.0004 -0.0000 -0.0006 -0.0025 -0.0015 -0.0002 -0.0001 0.0001 52. C 4 (d5) 0.0001 0.0000 -0.0000 0.0003 -0.0004 -0.0000 -0.0000 -0.0000 53. C 4 (d2) -0.0000 -0.0000 -0.0001 -0.0003 0.0003 0.0000 -0.0000 0.0000 54. C 4 (d3) 0.0000 0.0000 0.0000 -0.0004 0.0005 -0.0000 0.0000 0.0000 55. C 4 (d4) 0.0001 0.0002 0.0002 0.0005 0.0004 -0.0000 0.0000 -0.0000 56. C 4 (d1) 0.0000 0.0000 0.0001 -0.0002 0.0002 0.0000 0.0000 -0.0000 57. O 5 (S) -0.0000 0.0003 0.0002 -0.0001 -0.0009 -0.0000 -0.0002 -0.0000 58. O 5 (S) -0.0000 -0.0005 -0.0003 -0.0008 0.0009 -0.0001 0.0002 0.0001 59. O 5 (S) -0.0002 -0.0006 -0.0004 0.0041 0.0013 -0.0001 0.0005 0.0004 60. O 5 (px) 0.0008 0.0015 0.0009 0.0014 0.0082 -0.0009 0.0011 0.0004 61. O 5 (py) -0.0016 -0.0031 -0.0034 -0.0079 -0.0013 0.0006 -0.0011 0.0003 62. O 5 (pz) -0.0003 0.0008 -0.0004 -0.0070 0.0100 -0.0006 0.0007 0.0004 63. O 5 (px) 0.0004 0.0014 0.0009 0.0052 0.0061 -0.0005 0.0010 0.0004 64. O 5 (py) -0.0012 -0.0026 -0.0024 -0.0065 0.0000 0.0006 -0.0009 0.0001 65. O 5 (pz) -0.0002 0.0007 -0.0003 -0.0074 0.0069 -0.0005 0.0006 0.0002 66. O 5 (d5) -0.0000 -0.0001 -0.0001 -0.0003 0.0001 -0.0000 -0.0000 0.0000 67. O 5 (d2) 0.0000 -0.0001 -0.0000 0.0002 0.0001 0.0000 -0.0000 0.0000 68. O 5 (d3) -0.0000 -0.0000 -0.0000 0.0001 -0.0002 0.0000 -0.0000 -0.0000 69. O 5 (d4) 0.0000 -0.0000 -0.0000 0.0004 0.0002 0.0000 0.0000 0.0000 70. O 5 (d1) 0.0000 0.0001 0.0001 0.0001 0.0000 -0.0000 -0.0000 -0.0000 71. O 6 (S) 0.0002 -0.0003 -0.0000 0.0015 -0.0023 -0.0000 0.0000 -0.0001 72. O 6 (S) -0.0002 0.0006 0.0004 -0.0013 0.0050 0.0001 -0.0002 -0.0001 73. O 6 (S) -0.0004 0.0006 0.0002 -0.0122 0.0043 0.0000 -0.0006 -0.0004 74. O 6 (px) -0.0019 -0.0036 -0.0021 -0.0087 0.0057 0.0006 -0.0008 0.0004 75. O 6 (py) 0.0025 0.0029 -0.0012 0.0047 -0.0135 -0.0002 0.0002 0.0004 76. O 6 (pz) 0.0003 0.0002 0.0010 0.0092 -0.0204 -0.0000 -0.0009 0.0001 77. O 6 (px) -0.0013 -0.0022 -0.0009 -0.0048 0.0047 0.0004 -0.0006 0.0002 78. O 6 (py) 0.0016 0.0017 -0.0010 0.0020 -0.0102 -0.0001 0.0001 0.0001 79. O 6 (pz) 0.0002 0.0004 0.0008 0.0037 -0.0145 -0.0001 -0.0005 -0.0000 80. O 6 (d5) 0.0000 -0.0000 -0.0000 0.0002 -0.0002 0.0000 -0.0000 0.0000 81. O 6 (d2) -0.0000 -0.0000 -0.0001 -0.0007 0.0004 0.0000 0.0000 -0.0000 82. O 6 (d3) 0.0000 0.0001 0.0000 0.0001 0.0006 -0.0000 0.0000 0.0000 83. O 6 (d4) 0.0001 0.0003 0.0002 0.0006 -0.0001 -0.0001 0.0001 0.0000 84. O 6 (d1) -0.0001 -0.0000 0.0000 -0.0004 0.0000 -0.0000 -0.0000 -0.0001 85. O 7 (S) 0.0001 -0.0011 -0.0005 0.0056 -0.0003 -0.0001 -0.0001 0.0002 86. O 7 (S) 0.0001 0.0016 0.0016 -0.0109 0.0013 0.0009 0.0001 -0.0004 87. O 7 (S) 0.0011 0.0008 0.0028 -0.0257 0.0020 0.0017 0.0006 -0.0012 88. O 7 (px) 0.0002 0.0045 0.0033 -0.0191 0.0015 0.0009 -0.0002 -0.0012 89. O 7 (py) -0.0049 0.0061 0.0032 -0.0046 -0.0026 -0.0001 -0.0004 -0.0000 90. O 7 (pz) -0.0031 0.0024 0.0007 0.0016 -0.0432 0.0026 0.0003 -0.0009 91. O 7 (px) 0.0006 0.0015 0.0024 -0.0139 0.0030 0.0008 0.0000 -0.0008 92. O 7 (py) -0.0030 0.0042 0.0022 -0.0065 -0.0015 -0.0004 -0.0002 -0.0001 93. O 7 (pz) -0.0020 0.0016 -0.0000 0.0003 -0.0318 0.0016 0.0003 -0.0005 94. O 7 (d5) 0.0001 -0.0001 0.0001 0.0010 0.0006 0.0001 0.0000 -0.0000 95. O 7 (d2) 0.0001 0.0002 0.0001 -0.0005 0.0008 -0.0000 -0.0000 -0.0000 96. O 7 (d3) -0.0001 0.0002 0.0001 0.0009 -0.0004 0.0001 -0.0000 -0.0000 97. O 7 (d4) 0.0001 0.0001 -0.0002 -0.0001 -0.0005 -0.0002 0.0001 0.0000 98. O 7 (d1) 0.0000 0.0002 -0.0001 -0.0005 -0.0003 0.0000 0.0000 -0.0000 99. O 8 (S) 0.0000 -0.0001 -0.0002 0.0002 0.0004 -0.0000 -0.0000 0.0000 100. O 8 (S) -0.0000 0.0002 0.0002 0.0000 0.0000 0.0001 0.0000 -0.0001 101. O 8 (S) -0.0001 0.0001 0.0007 -0.0009 -0.0009 0.0002 0.0001 -0.0001 102. O 8 (px) -0.0004 0.0024 0.0017 -0.0057 -0.0071 0.0004 0.0002 -0.0003 103. O 8 (py) -0.0000 -0.0010 -0.0009 0.0040 -0.0065 0.0004 0.0001 -0.0002 104. O 8 (pz) 0.0005 0.0003 0.0008 0.0001 0.0153 -0.0005 -0.0000 0.0001 105. O 8 (px) -0.0005 0.0017 0.0012 -0.0038 -0.0047 0.0003 0.0001 -0.0002 106. O 8 (py) 0.0001 -0.0008 -0.0007 0.0032 -0.0043 0.0002 0.0001 -0.0001 107. O 8 (pz) 0.0005 0.0002 0.0007 0.0007 0.0125 -0.0004 -0.0000 0.0001 108. O 8 (d5) 0.0000 -0.0000 0.0000 -0.0000 0.0003 -0.0000 -0.0000 0.0000 109. O 8 (d2) -0.0000 0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 110. O 8 (d3) 0.0000 -0.0000 0.0000 -0.0000 0.0002 0.0000 0.0000 -0.0000 111. O 8 (d4) -0.0000 0.0001 0.0000 0.0000 -0.0002 -0.0000 0.0000 0.0000 112. O 8 (d1) -0.0000 0.0000 0.0000 -0.0000 -0.0003 0.0000 0.0000 -0.0000 113. C 9 (S) 0.0000 -0.0001 -0.0000 -0.0005 -0.0005 0.0000 -0.0000 -0.0000 114. C 9 (S) -0.0000 0.0004 -0.0001 0.0001 0.0013 -0.0000 0.0000 -0.0000 115. C 9 (S) 0.0000 0.0006 0.0002 0.0122 0.0051 0.0000 0.0001 0.0009 116. C 9 (px) -0.0001 -0.0000 -0.0000 0.0036 0.0023 -0.0001 0.0002 0.0001 117. C 9 (py) 0.0001 0.0000 0.0001 -0.0011 0.0001 -0.0001 0.0001 -0.0000 118. C 9 (pz) -0.0000 -0.0000 0.0002 0.0020 0.0003 0.0000 -0.0001 0.0000 119. C 9 (px) -0.0001 -0.0004 -0.0002 0.0067 0.0025 0.0001 -0.0001 0.0004 120. C 9 (py) 0.0000 0.0002 0.0002 -0.0025 -0.0001 -0.0001 -0.0000 -0.0002 121. C 9 (pz) -0.0001 0.0003 0.0002 0.0032 -0.0001 0.0000 -0.0000 0.0001 122. C 9 (d5) -0.0000 0.0000 -0.0000 -0.0003 -0.0002 -0.0000 0.0000 -0.0000 123. C 9 (d2) -0.0000 0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 124. C 9 (d3) 0.0000 0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 125. C 9 (d4) -0.0000 0.0001 0.0000 0.0003 -0.0000 -0.0000 0.0000 0.0000 126. C 9 (d1) -0.0000 0.0000 0.0000 -0.0002 -0.0002 0.0000 -0.0000 -0.0000 127. H10 (S) 0.0000 0.0003 -0.0002 -0.0023 -0.0003 -0.0001 0.0001 -0.0001 128. H10 (S) -0.0001 -0.0000 -0.0002 -0.0003 -0.0027 0.0000 -0.0001 -0.0000 129. H10 (px) -0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 130. H10 (py) 0.0000 -0.0000 0.0000 -0.0001 0.0001 0.0000 0.0000 0.0000 131. H10 (pz) 0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 132. H11 (S) -0.0000 0.0002 -0.0001 -0.0004 -0.0009 0.0001 -0.0002 -0.0000 133. H11 (S) 0.0000 -0.0003 -0.0001 0.0010 0.0005 0.0000 -0.0002 0.0000 134. H11 (px) -0.0000 0.0000 -0.0000 0.0001 0.0002 -0.0000 -0.0000 0.0000 135. H11 (py) 0.0000 0.0000 -0.0000 -0.0001 -0.0001 0.0000 -0.0000 -0.0000 136. H11 (pz) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 137. H12 (S) 0.0002 0.0000 0.0001 -0.0005 0.0012 -0.0000 0.0001 -0.0000 138. H12 (S) 0.0001 -0.0005 -0.0002 -0.0013 0.0005 0.0001 -0.0000 0.0000 139. H12 (px) -0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 140. H12 (py) -0.0000 -0.0000 0.0000 0.0001 -0.0001 -0.0000 0.0000 0.0000 141. H12 (pz) -0.0000 -0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 142. C13 (S) -0.0004 -0.0015 0.0014 -0.0717 -0.0028 0.0005 0.0000 -0.0123 143. C13 (S) 0.0002 0.0013 -0.0011 0.1402 0.0127 -0.0012 0.0002 0.0176 144. C13 (S) -0.0002 0.0011 0.0002 0.0852 0.0104 -0.0005 0.0002 0.0097 145. C13 (px) 0.0013 -0.0091 0.0142 0.0277 0.0190 0.0104 0.0014 0.0038 146. C13 (py) 0.0118 0.0115 0.0022 -0.0037 -0.0039 0.0013 0.0132 -0.0010 147. C13 (pz) -0.0000 -0.0013 0.0008 -0.3454 -0.1305 0.0039 -0.0009 -0.0143 148. C13 (px) 0.0004 -0.0031 0.0051 0.0165 0.0037 0.0039 0.0006 0.0026 149. C13 (py) 0.0043 0.0045 0.0011 -0.0067 -0.0016 0.0005 0.0052 -0.0010 150. C13 (pz) 0.0000 -0.0003 0.0004 -0.1449 -0.0532 0.0017 -0.0003 -0.0061 151. C13 (d5) 0.0001 -0.0000 0.0003 0.0146 0.0065 -0.0001 0.0000 0.0006 152. C13 (d2) -0.0002 -0.0004 0.0003 -0.0019 -0.0017 0.0003 0.0000 0.0000 153. C13 (d3) 0.0005 0.0003 0.0001 0.0004 0.0006 0.0001 0.0004 -0.0000 154. C13 (d4) 0.0003 0.0008 -0.0002 0.0009 0.0001 -0.0002 0.0004 -0.0000 155. C13 (d1) 0.0001 -0.0002 0.0008 0.0003 0.0008 0.0004 0.0001 0.0000 156. H14 (S) 0.0004 0.0009 0.0003 0.3703 0.1248 -0.0031 0.0008 0.0210 157. H14 (S) 0.0006 0.0001 0.0008 0.1248 0.0536 -0.0010 0.0003 0.0057 158. H14 (px) 0.0001 -0.0002 0.0004 -0.0031 -0.0010 0.0003 0.0001 -0.0001 159. H14 (py) 0.0004 0.0004 0.0001 0.0008 0.0003 0.0001 0.0004 0.0000 160. H14 (pz) -0.0000 -0.0000 0.0000 0.0210 0.0057 -0.0001 0.0000 0.0016 161. H15 (S) 0.0067 0.0006 0.0101 -0.0303 -0.0268 0.0079 0.0073 0.0057 162. H15 (S) 0.0024 -0.0001 0.0044 -0.0305 -0.0109 0.0032 0.0026 -0.0001 163. H15 (px) -0.0003 -0.0003 -0.0002 -0.0002 0.0017 -0.0002 -0.0004 -0.0005 164. H15 (py) 0.0000 0.0003 -0.0003 -0.0004 0.0010 -0.0003 0.0001 -0.0006 165. H15 (pz) -0.0002 -0.0001 -0.0002 -0.0122 -0.0041 -0.0001 -0.0002 -0.0008 166. H16 (S) -0.0096 -0.0106 -0.0012 -0.0367 -0.0318 0.0007 -0.0108 0.0052 167. H16 (S) -0.0039 -0.0051 -0.0009 -0.0362 -0.0168 0.0007 -0.0043 -0.0003 168. H16 (px) 0.0001 -0.0001 0.0004 0.0005 0.0008 0.0003 0.0002 0.0000 169. H16 (py) -0.0003 -0.0004 0.0001 0.0007 -0.0018 0.0001 -0.0004 0.0008 170. H16 (pz) 0.0002 0.0002 0.0001 -0.0120 -0.0039 0.0001 0.0002 -0.0008 171. H17 (S) -0.0001 0.0005 -0.0003 -0.0044 -0.0053 -0.0001 -0.0000 -0.0002 172. H17 (S) 0.0001 0.0002 -0.0001 0.0024 -0.0015 -0.0000 -0.0001 0.0000 173. H17 (px) 0.0000 0.0000 0.0000 -0.0001 0.0001 -0.0000 0.0000 -0.0000 174. H17 (py) 0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 175. H17 (pz) 0.0000 -0.0001 0.0000 0.0004 0.0003 0.0000 -0.0000 0.0000 176. H18 (S) 0.0052 0.0024 0.0013 0.0482 0.0596 -0.0000 0.0001 -0.0006 177. H18 (S) 0.0019 0.0003 0.0017 0.0487 0.0374 -0.0002 0.0002 0.0013 178. H18 (px) 0.0001 0.0002 -0.0002 -0.0011 -0.0004 -0.0002 0.0001 -0.0001 179. H18 (py) -0.0000 -0.0003 -0.0001 0.0006 0.0004 0.0001 -0.0001 0.0000 180. H18 (pz) -0.0003 -0.0003 0.0002 0.0009 -0.0012 0.0000 -0.0000 0.0001 AO 161 162 163 164 165 166 167 168 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0036 0.0019 -0.0000 0.0000 -0.0001 -0.0014 0.0006 -0.0002 2. C 1 (S) -0.0142 -0.0093 -0.0000 0.0004 0.0005 0.0038 -0.0007 -0.0004 3. C 1 (S) -0.0121 -0.0082 -0.0005 0.0004 0.0007 0.0045 0.0035 -0.0007 4. C 1 (px) -0.0255 -0.0200 -0.0008 0.0012 0.0007 0.0075 -0.0040 -0.0007 5. C 1 (py) 0.0065 0.0054 0.0001 -0.0003 -0.0002 -0.0026 0.0068 -0.0000 6. C 1 (pz) -0.0004 -0.0008 -0.0002 0.0000 -0.0000 0.0007 0.0058 -0.0005 7. C 1 (px) 0.0070 0.0054 -0.0003 -0.0002 0.0000 -0.0006 -0.0018 0.0001 8. C 1 (py) -0.0004 -0.0024 -0.0005 0.0002 0.0002 0.0021 -0.0022 0.0002 9. C 1 (pz) 0.0006 -0.0021 -0.0003 0.0000 0.0001 0.0012 0.0018 -0.0002 10. C 1 (d5) -0.0004 0.0001 0.0001 0.0000 -0.0000 -0.0007 0.0005 -0.0001 11. C 1 (d2) 0.0011 -0.0011 -0.0001 0.0000 0.0000 -0.0002 0.0013 -0.0001 12. C 1 (d3) 0.0006 0.0009 0.0001 -0.0000 -0.0000 -0.0003 0.0005 -0.0000 13. C 1 (d4) -0.0004 -0.0016 -0.0002 0.0000 0.0000 0.0016 -0.0009 0.0002 14. C 1 (d1) 0.0033 0.0022 0.0000 -0.0000 -0.0000 -0.0003 -0.0023 0.0003 15. C 2 (S) 0.0110 0.0122 0.0011 -0.0005 -0.0000 0.0084 0.0071 0.0019 16. C 2 (S) -0.0377 -0.0267 -0.0019 0.0020 0.0011 -0.0276 -0.0170 -0.0038 17. C 2 (S) -0.0028 -0.0328 -0.0027 -0.0009 0.0000 -0.0131 -0.0150 -0.0033 18. C 2 (px) -0.0294 -0.0307 -0.0068 0.0027 0.0020 -0.0401 -0.0285 -0.0068 19. C 2 (py) 0.0227 0.0020 0.0032 -0.0029 -0.0011 0.0195 0.0337 0.0029 20. C 2 (pz) 0.0055 0.0093 0.0022 -0.0011 -0.0017 -0.0061 -0.0093 0.0033 21. C 2 (px) 0.0088 -0.0069 -0.0044 -0.0001 0.0011 -0.0007 -0.0118 -0.0029 22. C 2 (py) 0.0237 0.0050 0.0010 -0.0012 -0.0009 -0.0159 0.0019 0.0018 23. C 2 (pz) 0.0018 0.0103 0.0010 0.0001 -0.0002 -0.0005 0.0007 0.0015 24. C 2 (d5) -0.0079 -0.0020 0.0006 0.0004 -0.0002 -0.0081 -0.0034 0.0002 25. C 2 (d2) 0.0066 0.0045 0.0000 -0.0003 0.0004 0.0053 0.0025 0.0003 26. C 2 (d3) -0.0011 0.0006 -0.0000 0.0001 -0.0002 -0.0027 -0.0025 -0.0000 27. C 2 (d4) 0.0144 0.0037 -0.0010 -0.0002 -0.0003 -0.0073 -0.0063 0.0003 28. C 2 (d1) 0.0102 0.0055 -0.0001 0.0002 -0.0002 -0.0162 -0.0050 0.0005 29. C 3 (S) 0.0027 0.0040 -0.0006 -0.0000 -0.0001 -0.0097 -0.0060 0.0002 30. C 3 (S) -0.0065 -0.0124 0.0015 -0.0006 0.0007 0.0260 0.0174 -0.0003 31. C 3 (S) -0.0210 -0.0041 0.0023 -0.0010 0.0015 0.0615 0.0385 -0.0002 32. C 3 (px) -0.0090 -0.0094 0.0012 0.0001 0.0009 0.0093 0.0130 0.0003 33. C 3 (py) 0.0143 0.0032 -0.0017 0.0012 -0.0005 -0.0435 -0.0466 0.0004 34. C 3 (pz) -0.0041 0.0115 -0.0001 0.0000 -0.0005 0.0116 0.0089 0.0000 35. C 3 (px) -0.0025 0.0049 -0.0002 0.0009 -0.0008 -0.0134 0.0007 0.0000 36. C 3 (py) 0.0115 -0.0008 -0.0010 -0.0001 -0.0008 -0.0258 -0.0182 -0.0001 37. C 3 (pz) -0.0076 0.0033 0.0001 0.0002 0.0000 0.0108 0.0043 -0.0002 38. C 3 (d5) -0.0002 -0.0018 0.0003 -0.0002 -0.0000 0.0014 0.0011 0.0001 39. C 3 (d2) -0.0001 0.0016 -0.0002 0.0001 0.0000 -0.0001 -0.0009 -0.0001 40. C 3 (d3) -0.0018 0.0017 -0.0002 0.0003 0.0001 0.0005 -0.0001 -0.0002 41. C 3 (d4) -0.0024 0.0050 -0.0003 0.0005 -0.0001 0.0007 0.0008 -0.0000 42. C 3 (d1) 0.0023 0.0012 0.0002 -0.0002 -0.0001 0.0023 -0.0004 0.0003 43. C 4 (S) -0.0023 -0.0004 -0.0001 0.0001 0.0001 0.0021 0.0013 0.0002 44. C 4 (S) 0.0025 -0.0004 0.0001 -0.0000 0.0000 -0.0056 -0.0027 -0.0004 45. C 4 (S) 0.0128 0.0113 0.0008 -0.0004 -0.0004 -0.0138 0.0010 -0.0001 46. C 4 (px) 0.0035 -0.0024 0.0002 -0.0001 0.0001 -0.0060 -0.0040 -0.0002 47. C 4 (py) -0.0033 -0.0114 -0.0002 0.0003 0.0003 0.0007 -0.0113 0.0002 48. C 4 (pz) -0.0026 0.0030 -0.0004 0.0002 0.0002 0.0038 0.0013 0.0001 49. C 4 (px) 0.0047 -0.0034 -0.0004 -0.0005 -0.0005 0.0035 0.0005 -0.0002 50. C 4 (py) -0.0074 -0.0096 -0.0002 0.0006 0.0005 -0.0018 -0.0047 -0.0000 51. C 4 (pz) -0.0034 -0.0031 -0.0004 -0.0000 0.0002 0.0064 0.0004 0.0000 52. C 4 (d5) -0.0002 0.0005 -0.0000 0.0000 0.0000 -0.0002 -0.0003 0.0000 53. C 4 (d2) 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0003 0.0005 0.0000 54. C 4 (d3) 0.0002 0.0003 -0.0000 0.0000 -0.0000 -0.0002 -0.0000 0.0000 55. C 4 (d4) -0.0001 0.0006 -0.0001 0.0001 -0.0000 -0.0007 -0.0014 -0.0000 56. C 4 (d1) 0.0009 -0.0001 0.0000 -0.0000 -0.0000 -0.0006 -0.0001 0.0000 57. O 5 (S) 0.0005 -0.0023 0.0003 -0.0003 0.0003 0.0016 -0.0003 0.0004 58. O 5 (S) -0.0023 0.0049 -0.0005 0.0005 -0.0003 -0.0018 0.0027 -0.0005 59. O 5 (S) -0.0031 0.0107 -0.0011 0.0013 -0.0007 -0.0131 0.0014 -0.0004 60. O 5 (px) 0.0002 0.0146 -0.0018 0.0014 -0.0007 -0.0143 -0.0129 -0.0006 61. O 5 (py) -0.0039 -0.0070 0.0015 -0.0014 0.0005 0.0179 0.0274 0.0006 62. O 5 (pz) 0.0000 -0.0126 0.0002 -0.0001 0.0003 -0.0047 -0.0015 -0.0003 63. O 5 (px) 0.0023 0.0095 -0.0013 0.0012 -0.0006 -0.0166 -0.0107 -0.0003 64. O 5 (py) -0.0030 -0.0047 0.0014 -0.0011 0.0003 0.0156 0.0223 0.0005 65. O 5 (pz) 0.0014 -0.0087 0.0001 -0.0001 0.0003 -0.0044 -0.0012 -0.0002 66. O 5 (d5) -0.0004 -0.0002 0.0000 -0.0000 0.0000 0.0003 0.0006 0.0000 67. O 5 (d2) -0.0000 0.0004 -0.0000 0.0000 -0.0000 0.0001 0.0002 -0.0000 68. O 5 (d3) -0.0001 0.0003 0.0000 0.0000 -0.0000 0.0002 0.0003 0.0000 69. O 5 (d4) 0.0001 -0.0003 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 70. O 5 (d1) 0.0001 -0.0003 0.0000 -0.0000 0.0000 -0.0006 -0.0002 0.0000 71. O 6 (S) 0.0028 -0.0053 0.0003 -0.0002 0.0002 -0.0024 -0.0018 -0.0001 72. O 6 (S) -0.0077 0.0099 -0.0003 0.0006 -0.0004 0.0037 0.0029 -0.0000 73. O 6 (S) -0.0116 0.0145 -0.0005 0.0005 -0.0002 0.0137 0.0064 -0.0002 74. O 6 (px) -0.0210 0.0424 -0.0019 0.0026 -0.0013 0.0149 0.0264 -0.0003 75. O 6 (py) 0.0143 -0.0119 -0.0004 -0.0021 -0.0001 -0.0123 -0.0169 -0.0009 76. O 6 (pz) -0.0062 0.0208 -0.0018 0.0021 -0.0001 -0.0032 -0.0120 -0.0004 77. O 6 (px) -0.0135 0.0281 -0.0013 0.0017 -0.0008 0.0108 0.0165 -0.0001 78. O 6 (py) 0.0082 -0.0097 -0.0001 -0.0014 0.0001 -0.0079 -0.0100 -0.0006 79. O 6 (pz) -0.0027 0.0150 -0.0013 0.0015 -0.0000 -0.0037 -0.0090 -0.0003 80. O 6 (d5) -0.0003 0.0009 -0.0000 0.0000 -0.0000 0.0002 0.0001 -0.0000 81. O 6 (d2) 0.0003 -0.0001 0.0000 -0.0000 -0.0000 0.0003 0.0007 0.0000 82. O 6 (d3) 0.0001 -0.0006 0.0000 -0.0001 -0.0000 -0.0003 -0.0001 -0.0000 83. O 6 (d4) 0.0008 -0.0011 -0.0000 -0.0001 0.0000 -0.0013 -0.0018 -0.0000 84. O 6 (d1) -0.0006 -0.0011 0.0001 0.0000 0.0001 0.0006 0.0001 0.0000 85. O 7 (S) -0.0119 -0.0089 -0.0000 0.0004 0.0001 0.0053 -0.0025 -0.0002 86. O 7 (S) 0.0268 0.0200 -0.0003 -0.0006 -0.0002 -0.0119 0.0052 0.0008 87. O 7 (S) 0.0519 0.0340 -0.0008 -0.0013 -0.0004 -0.0206 0.0049 0.0017 88. O 7 (px) 0.0429 0.0379 0.0006 -0.0011 -0.0007 -0.0184 -0.0005 0.0008 89. O 7 (py) 0.0123 0.0059 -0.0014 0.0013 0.0004 0.0007 -0.0332 0.0025 90. O 7 (pz) 0.0068 -0.0121 -0.0014 0.0011 0.0004 -0.0047 0.0109 -0.0018 91. O 7 (px) 0.0312 0.0269 0.0004 -0.0009 -0.0005 -0.0113 0.0013 0.0009 92. O 7 (py) 0.0057 0.0045 -0.0012 0.0011 0.0004 0.0013 -0.0238 0.0015 93. O 7 (pz) 0.0040 -0.0099 -0.0012 0.0008 0.0003 -0.0040 0.0075 -0.0015 94. O 7 (d5) 0.0010 0.0005 0.0000 -0.0000 -0.0001 -0.0007 0.0004 0.0000 95. O 7 (d2) 0.0002 0.0006 0.0000 -0.0000 -0.0000 -0.0001 -0.0005 0.0000 96. O 7 (d3) 0.0001 -0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 97. O 7 (d4) -0.0024 -0.0013 -0.0001 0.0001 0.0001 -0.0007 -0.0001 -0.0002 98. O 7 (d1) 0.0009 0.0008 0.0000 -0.0000 -0.0000 -0.0009 0.0001 -0.0000 99. O 8 (S) -0.0012 -0.0005 -0.0000 0.0000 -0.0000 0.0001 0.0006 -0.0001 100. O 8 (S) 0.0016 0.0011 -0.0000 0.0000 -0.0000 -0.0007 -0.0010 0.0002 101. O 8 (S) 0.0061 0.0024 -0.0005 0.0000 -0.0001 -0.0007 -0.0026 0.0003 102. O 8 (px) 0.0157 0.0143 0.0009 -0.0004 -0.0001 -0.0045 -0.0030 0.0003 103. O 8 (py) -0.0041 -0.0086 -0.0006 -0.0000 0.0002 0.0028 -0.0010 0.0002 104. O 8 (pz) 0.0007 0.0051 0.0001 -0.0002 -0.0002 0.0006 -0.0118 0.0010 105. O 8 (px) 0.0108 0.0094 0.0006 -0.0002 -0.0001 -0.0029 -0.0016 0.0002 106. O 8 (py) -0.0033 -0.0066 -0.0005 0.0000 0.0001 0.0018 -0.0004 0.0000 107. O 8 (pz) 0.0003 0.0040 0.0001 -0.0001 -0.0002 0.0003 -0.0092 0.0008 108. O 8 (d5) -0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 109. O 8 (d2) 0.0001 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0003 0.0000 110. O 8 (d3) 0.0001 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 111. O 8 (d4) 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 112. O 8 (d1) 0.0002 0.0002 0.0000 -0.0000 0.0000 -0.0001 -0.0002 0.0000 113. C 9 (S) 0.0001 -0.0001 -0.0000 -0.0000 0.0000 0.0002 0.0006 0.0000 114. C 9 (S) -0.0017 0.0003 -0.0000 0.0002 -0.0000 -0.0015 -0.0017 0.0000 115. C 9 (S) 0.0029 -0.0018 -0.0006 -0.0003 -0.0005 0.0048 -0.0023 -0.0000 116. C 9 (px) -0.0020 -0.0016 -0.0002 0.0003 -0.0001 0.0005 -0.0038 -0.0001 117. C 9 (py) 0.0010 0.0021 -0.0000 0.0000 -0.0000 -0.0014 0.0004 -0.0002 118. C 9 (pz) -0.0006 -0.0003 0.0001 0.0000 -0.0000 0.0000 0.0005 -0.0000 119. C 9 (px) -0.0003 -0.0020 -0.0003 -0.0001 -0.0002 0.0056 0.0000 0.0000 120. C 9 (py) -0.0003 0.0029 0.0002 0.0001 0.0000 -0.0015 -0.0005 -0.0000 121. C 9 (pz) 0.0002 0.0006 -0.0001 0.0000 -0.0001 0.0001 -0.0006 -0.0001 122. C 9 (d5) -0.0002 0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0002 0.0000 123. C 9 (d2) -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0002 0.0000 124. C 9 (d3) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0002 -0.0001 -0.0000 125. C 9 (d4) 0.0002 -0.0003 -0.0000 -0.0000 -0.0000 0.0000 -0.0005 0.0000 126. C 9 (d1) -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0001 -0.0002 0.0000 127. H10 (S) -0.0004 0.0010 -0.0001 0.0001 0.0000 -0.0005 -0.0013 0.0000 128. H10 (S) -0.0009 0.0005 -0.0002 0.0001 0.0000 0.0012 0.0005 -0.0001 129. H10 (px) -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0000 130. H10 (py) 0.0002 0.0002 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 131. H10 (pz) -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 132. H11 (S) -0.0004 -0.0012 0.0002 -0.0002 0.0001 0.0004 0.0015 0.0001 133. H11 (S) -0.0012 -0.0021 0.0001 -0.0002 0.0001 0.0023 0.0007 0.0001 134. H11 (px) -0.0002 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0000 135. H11 (py) 0.0002 0.0002 0.0000 -0.0000 -0.0000 -0.0001 0.0002 0.0000 136. H11 (pz) 0.0001 0.0001 0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 137. H12 (S) 0.0004 0.0023 0.0000 0.0001 -0.0001 -0.0021 0.0009 -0.0001 138. H12 (S) 0.0015 0.0007 0.0001 -0.0002 -0.0000 0.0009 0.0038 -0.0001 139. H12 (px) -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0000 140. H12 (py) -0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 141. H12 (pz) -0.0001 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 142. C13 (S) -0.0714 -0.0027 0.0086 0.0078 0.0047 -0.0720 -0.0039 0.0009 143. C13 (S) 0.1388 0.0122 -0.0125 -0.0109 -0.0065 0.1390 0.0136 -0.0016 144. C13 (S) 0.0710 0.0051 -0.0066 -0.0054 -0.0038 0.0682 0.0041 -0.0007 145. C13 (px) 0.2492 0.0979 -0.0039 -0.0112 -0.0061 0.0321 0.0163 0.0107 146. C13 (py) 0.2064 0.0738 -0.0109 0.0031 -0.0058 -0.3228 -0.1275 0.0040 147. C13 (pz) 0.1313 0.0502 -0.0068 -0.0068 0.0099 0.1274 0.0515 -0.0003 148. C13 (px) 0.1098 0.0354 -0.0025 -0.0054 -0.0026 0.0240 0.0066 0.0040 149. C13 (py) 0.0732 0.0296 -0.0040 0.0019 -0.0020 -0.1304 -0.0486 0.0015 150. C13 (pz) 0.0566 0.0203 -0.0027 -0.0029 0.0041 0.0496 0.0189 0.0001 151. C13 (d5) -0.0035 -0.0013 0.0003 0.0002 -0.0005 -0.0046 -0.0024 0.0002 152. C13 (d2) 0.0072 0.0029 -0.0001 -0.0003 -0.0001 0.0017 0.0014 0.0003 153. C13 (d3) 0.0067 0.0024 -0.0003 0.0000 -0.0002 -0.0096 -0.0039 0.0001 154. C13 (d4) 0.0006 -0.0001 -0.0003 0.0003 -0.0001 -0.0106 -0.0051 -0.0001 155. C13 (d1) 0.0101 0.0044 -0.0002 -0.0003 -0.0002 -0.0012 -0.0009 0.0004 156. H14 (S) -0.0303 -0.0305 -0.0002 -0.0004 -0.0122 -0.0367 -0.0362 0.0005 157. H14 (S) -0.0268 -0.0109 0.0017 0.0010 -0.0041 -0.0318 -0.0168 0.0008 158. H14 (px) 0.0079 0.0032 -0.0002 -0.0003 -0.0001 0.0007 0.0007 0.0003 159. H14 (py) 0.0073 0.0026 -0.0004 0.0001 -0.0002 -0.0108 -0.0043 0.0002 160. H14 (pz) 0.0057 -0.0001 -0.0005 -0.0006 -0.0008 0.0052 -0.0003 0.0000 161. H15 (S) 0.3719 0.1233 -0.0162 -0.0129 -0.0067 -0.0359 -0.0314 0.0080 162. H15 (S) 0.1233 0.0516 -0.0047 -0.0033 -0.0018 -0.0291 -0.0120 0.0033 163. H15 (px) -0.0162 -0.0047 0.0010 0.0006 0.0003 0.0004 0.0019 -0.0001 164. H15 (py) -0.0129 -0.0033 0.0006 0.0009 0.0002 -0.0110 -0.0030 -0.0002 165. H15 (pz) -0.0067 -0.0018 0.0003 0.0002 0.0006 0.0041 0.0025 -0.0002 166. H16 (S) -0.0359 -0.0291 0.0004 -0.0110 0.0041 0.3741 0.1310 -0.0031 167. H16 (S) -0.0314 -0.0120 0.0019 -0.0030 0.0025 0.1310 0.0553 -0.0011 168. H16 (px) 0.0080 0.0033 -0.0001 -0.0002 -0.0002 -0.0031 -0.0011 0.0004 169. H16 (py) 0.0079 0.0008 -0.0006 -0.0010 -0.0001 0.0201 0.0056 -0.0001 170. H16 (pz) 0.0042 0.0024 -0.0001 0.0002 0.0003 -0.0066 -0.0016 0.0001 171. H17 (S) -0.0003 0.0041 -0.0002 0.0001 0.0001 -0.0001 -0.0011 -0.0000 172. H17 (S) -0.0011 0.0029 -0.0001 0.0002 -0.0001 -0.0009 -0.0011 0.0001 173. H17 (px) -0.0001 -0.0001 0.0000 0.0000 0.0000 -0.0005 -0.0002 0.0000 174. H17 (py) 0.0001 -0.0002 -0.0000 -0.0000 0.0000 0.0002 -0.0004 0.0000 175. H17 (pz) -0.0001 -0.0002 0.0000 -0.0000 -0.0000 0.0002 0.0001 0.0000 176. H18 (S) -0.0224 -0.0061 0.0022 0.0004 -0.0021 -0.0290 -0.0216 0.0018 177. H18 (S) -0.0093 -0.0012 0.0014 0.0002 -0.0018 -0.0201 -0.0129 0.0013 178. H18 (px) -0.0020 -0.0010 -0.0001 0.0002 0.0001 -0.0020 -0.0010 -0.0002 179. H18 (py) 0.0003 -0.0002 0.0001 -0.0001 -0.0000 0.0018 0.0014 0.0001 180. H18 (pz) 0.0001 0.0004 0.0000 0.0000 0.0000 0.0004 0.0007 0.0000 AO 169 170 171 172 173 174 175 176 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0003 -0.0003 0.0126 0.0111 0.0000 0.0009 0.0004 0.0014 2. C 1 (S) 0.0005 0.0002 -0.0409 -0.0263 0.0009 -0.0033 -0.0004 -0.0062 3. C 1 (S) 0.0005 0.0005 -0.0328 -0.0196 0.0011 -0.0035 0.0004 -0.0263 4. C 1 (px) 0.0007 -0.0002 0.0036 -0.0001 -0.0013 0.0006 0.0002 -0.0043 5. C 1 (py) -0.0003 -0.0001 -0.0577 -0.0429 0.0010 -0.0072 -0.0016 0.0018 6. C 1 (pz) 0.0001 -0.0001 -0.0046 -0.0224 -0.0001 -0.0026 -0.0028 -0.0321 7. C 1 (px) 0.0004 0.0003 0.0089 0.0085 0.0002 -0.0002 -0.0004 0.0066 8. C 1 (py) 0.0001 0.0002 -0.0063 -0.0034 0.0005 -0.0008 0.0003 -0.0123 9. C 1 (pz) 0.0001 0.0001 -0.0067 -0.0106 0.0000 -0.0004 -0.0007 -0.0316 10. C 1 (d5) -0.0001 -0.0000 0.0098 0.0046 0.0000 -0.0003 -0.0004 0.0003 11. C 1 (d2) -0.0000 -0.0000 0.0014 0.0013 -0.0000 -0.0001 0.0000 -0.0092 12. C 1 (d3) -0.0000 0.0000 0.0152 0.0054 0.0000 -0.0004 -0.0009 0.0001 13. C 1 (d4) 0.0001 -0.0000 0.0028 0.0029 -0.0002 0.0007 0.0006 0.0003 14. C 1 (d1) -0.0001 0.0000 0.0012 0.0008 0.0003 0.0000 0.0000 -0.0002 15. C 2 (S) -0.0005 -0.0000 0.0024 -0.0021 -0.0002 0.0003 -0.0002 -0.0713 16. C 2 (S) -0.0001 0.0008 -0.0097 0.0005 -0.0004 0.0000 0.0010 0.1467 17. C 2 (S) 0.0019 -0.0001 0.0041 0.0027 -0.0000 0.0000 -0.0004 0.0507 18. C 2 (px) 0.0024 0.0029 0.0070 0.0006 0.0004 -0.0001 -0.0011 -0.0484 19. C 2 (py) -0.0013 -0.0000 -0.0035 -0.0017 -0.0003 -0.0003 0.0007 -0.0180 20. C 2 (pz) -0.0001 -0.0014 -0.0142 0.0013 0.0008 0.0004 0.0014 0.3575 21. C 2 (px) 0.0028 0.0015 -0.0145 -0.0005 0.0005 0.0002 0.0011 -0.0270 22. C 2 (py) -0.0014 0.0004 0.0243 0.0086 -0.0001 -0.0002 -0.0012 0.0015 23. C 2 (pz) -0.0004 -0.0000 -0.0016 0.0029 0.0001 0.0001 0.0005 0.1347 24. C 2 (d5) -0.0006 -0.0002 0.0021 0.0014 0.0001 0.0000 -0.0000 0.0183 25. C 2 (d2) 0.0001 0.0005 0.0003 0.0000 -0.0001 0.0001 0.0000 -0.0068 26. C 2 (d3) -0.0001 -0.0002 -0.0006 -0.0001 0.0000 -0.0000 0.0000 0.0037 27. C 2 (d4) 0.0002 0.0002 0.0007 0.0002 -0.0001 0.0002 0.0000 0.0008 28. C 2 (d1) -0.0009 0.0003 -0.0002 0.0003 0.0001 -0.0000 0.0000 -0.0010 29. C 3 (S) -0.0000 -0.0001 0.0014 0.0018 -0.0007 0.0004 -0.0005 0.0126 30. C 3 (S) 0.0000 0.0002 -0.0062 -0.0064 0.0001 -0.0003 0.0008 -0.0409 31. C 3 (S) 0.0011 -0.0001 -0.0263 -0.0075 -0.0009 -0.0004 0.0028 -0.0328 32. C 3 (px) -0.0004 0.0002 0.0042 0.0079 0.0024 -0.0001 -0.0008 -0.0036 33. C 3 (py) 0.0000 -0.0002 -0.0018 -0.0016 0.0013 0.0002 0.0002 0.0577 34. C 3 (pz) 0.0001 -0.0004 -0.0321 -0.0145 -0.0010 -0.0001 0.0013 -0.0046 35. C 3 (px) -0.0009 -0.0002 -0.0066 -0.0039 -0.0000 -0.0001 -0.0005 -0.0089 36. C 3 (py) -0.0001 -0.0002 0.0123 0.0036 -0.0001 -0.0004 -0.0010 0.0063 37. C 3 (pz) 0.0003 -0.0003 -0.0316 -0.0129 -0.0001 -0.0001 0.0015 -0.0067 38. C 3 (d5) 0.0000 -0.0001 0.0003 -0.0008 0.0000 0.0000 -0.0001 0.0098 39. C 3 (d2) 0.0001 0.0001 0.0092 0.0084 -0.0001 -0.0001 -0.0000 -0.0014 40. C 3 (d3) 0.0000 0.0001 -0.0001 0.0002 -0.0001 -0.0000 -0.0000 -0.0152 41. C 3 (d4) -0.0001 0.0001 0.0003 0.0007 -0.0000 -0.0000 -0.0001 0.0028 42. C 3 (d1) 0.0001 -0.0002 -0.0002 0.0006 0.0005 0.0004 -0.0001 0.0012 43. C 4 (S) -0.0001 -0.0001 -0.0713 -0.0027 0.0016 -0.0003 0.0118 0.0024 44. C 4 (S) 0.0001 0.0002 0.1467 0.0117 -0.0026 -0.0000 -0.0175 -0.0097 45. C 4 (S) -0.0005 0.0001 0.0507 -0.0150 -0.0021 -0.0023 -0.0111 0.0041 46. C 4 (px) 0.0002 0.0000 0.0484 0.0215 0.0074 -0.0021 -0.0030 -0.0070 47. C 4 (py) 0.0001 -0.0001 0.0180 0.0106 -0.0016 0.0101 -0.0002 0.0035 48. C 4 (pz) 0.0001 0.0003 0.3575 0.1330 -0.0016 -0.0007 -0.0164 -0.0142 49. C 4 (px) 0.0008 -0.0007 0.0270 0.0089 0.0028 -0.0015 -0.0015 0.0145 50. C 4 (py) -0.0004 0.0003 -0.0016 -0.0005 -0.0009 0.0041 0.0009 -0.0243 51. C 4 (pz) 0.0004 0.0001 0.1347 0.0486 -0.0005 0.0004 -0.0058 -0.0016 52. C 4 (d5) -0.0000 0.0000 0.0183 0.0111 -0.0001 -0.0001 -0.0003 0.0021 53. C 4 (d2) -0.0000 0.0000 0.0068 0.0024 -0.0004 -0.0001 -0.0001 -0.0003 54. C 4 (d3) -0.0000 0.0000 -0.0037 -0.0029 -0.0001 -0.0004 0.0002 0.0006 55. C 4 (d4) 0.0000 -0.0000 0.0008 0.0002 -0.0001 0.0005 -0.0001 0.0007 56. C 4 (d1) -0.0000 0.0000 -0.0010 -0.0006 0.0004 0.0004 -0.0002 -0.0002 57. O 5 (S) 0.0001 -0.0002 0.0039 -0.0016 -0.0012 -0.0004 0.0010 0.0005 58. O 5 (S) -0.0001 0.0002 -0.0167 0.0023 0.0014 0.0003 -0.0008 0.0030 59. O 5 (S) -0.0007 0.0004 -0.0098 0.0119 0.0016 0.0000 -0.0006 -0.0013 60. O 5 (px) -0.0003 0.0004 0.0109 -0.0014 -0.0035 -0.0032 0.0024 0.0031 61. O 5 (py) -0.0004 -0.0000 0.0002 0.0034 -0.0032 -0.0057 0.0028 -0.0044 62. O 5 (pz) -0.0002 0.0001 -0.0932 -0.0954 -0.0001 0.0020 -0.0012 -0.0273 63. O 5 (px) -0.0005 0.0002 -0.0029 -0.0083 -0.0019 -0.0013 0.0008 -0.0005 64. O 5 (py) -0.0003 -0.0001 -0.0076 -0.0023 -0.0018 -0.0042 0.0019 0.0001 65. O 5 (pz) -0.0002 0.0002 -0.0728 -0.0692 -0.0003 0.0012 -0.0003 -0.0211 66. O 5 (d5) -0.0000 0.0000 0.0035 0.0010 -0.0000 -0.0001 -0.0001 -0.0001 67. O 5 (d2) -0.0000 -0.0000 -0.0060 -0.0026 -0.0000 -0.0001 0.0004 -0.0002 68. O 5 (d3) -0.0000 -0.0000 -0.0021 0.0011 -0.0001 -0.0001 0.0004 0.0009 69. O 5 (d4) -0.0000 -0.0000 -0.0007 -0.0004 -0.0002 0.0000 0.0001 0.0005 70. O 5 (d1) -0.0000 -0.0000 -0.0006 -0.0005 0.0001 0.0000 -0.0002 0.0010 71. O 6 (S) -0.0001 0.0001 0.0002 0.0003 -0.0004 -0.0000 0.0000 -0.0016 72. O 6 (S) 0.0003 -0.0003 -0.0006 -0.0004 0.0003 0.0001 -0.0002 0.0057 73. O 6 (S) 0.0008 -0.0002 -0.0016 -0.0013 -0.0002 0.0004 -0.0001 0.0091 74. O 6 (px) -0.0006 0.0002 0.0031 0.0093 -0.0034 -0.0014 0.0002 -0.0034 75. O 6 (py) 0.0012 -0.0003 0.0064 0.0018 -0.0009 0.0011 0.0001 -0.0398 76. O 6 (pz) -0.0000 0.0001 0.0330 0.0361 0.0004 0.0004 -0.0001 -0.0429 77. O 6 (px) -0.0003 0.0001 0.0048 0.0083 -0.0021 -0.0010 0.0002 0.0019 78. O 6 (py) 0.0007 -0.0002 0.0034 0.0015 -0.0003 0.0008 0.0001 -0.0300 79. O 6 (pz) -0.0000 0.0002 0.0317 0.0292 0.0002 0.0003 -0.0004 -0.0316 80. O 6 (d5) 0.0000 -0.0000 0.0000 0.0003 -0.0001 0.0000 0.0000 -0.0006 81. O 6 (d2) 0.0000 0.0000 -0.0003 -0.0005 -0.0000 -0.0000 -0.0000 0.0006 82. O 6 (d3) 0.0000 -0.0000 -0.0005 -0.0007 -0.0000 0.0000 -0.0000 0.0007 83. O 6 (d4) 0.0000 -0.0000 -0.0000 -0.0004 0.0001 0.0001 -0.0000 0.0002 84. O 6 (d1) -0.0000 0.0000 0.0003 -0.0000 0.0001 0.0000 -0.0000 0.0007 85. O 7 (S) 0.0001 -0.0002 0.0005 -0.0022 0.0005 -0.0005 -0.0002 0.0039 86. O 7 (S) -0.0004 0.0003 0.0030 0.0043 -0.0003 0.0011 0.0004 -0.0167 87. O 7 (S) -0.0007 0.0011 -0.0013 0.0038 -0.0004 0.0020 0.0010 -0.0098 88. O 7 (px) -0.0012 0.0002 -0.0031 -0.0016 0.0015 -0.0027 -0.0012 -0.0109 89. O 7 (py) -0.0004 0.0001 0.0044 0.0026 -0.0015 0.0023 0.0013 -0.0002 90. O 7 (pz) -0.0003 -0.0001 -0.0273 -0.0142 -0.0016 -0.0006 0.0007 -0.0932 91. O 7 (px) -0.0007 0.0004 0.0005 0.0008 0.0010 -0.0020 -0.0009 0.0029 92. O 7 (py) -0.0001 0.0002 -0.0001 0.0016 -0.0011 0.0020 0.0012 0.0076 93. O 7 (pz) -0.0001 0.0001 -0.0211 -0.0093 -0.0011 -0.0003 0.0008 -0.0728 94. O 7 (d5) -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0035 95. O 7 (d2) 0.0000 -0.0000 0.0002 0.0006 0.0000 0.0000 0.0000 0.0060 96. O 7 (d3) -0.0000 -0.0001 -0.0009 -0.0005 -0.0001 -0.0000 0.0000 0.0021 97. O 7 (d4) 0.0000 0.0000 0.0005 0.0003 0.0000 0.0000 -0.0000 -0.0007 98. O 7 (d1) -0.0001 0.0000 0.0010 0.0008 0.0000 0.0000 -0.0000 -0.0006 99. O 8 (S) 0.0000 -0.0000 -0.0016 -0.0010 -0.0001 -0.0004 -0.0002 0.0002 100. O 8 (S) -0.0001 0.0000 0.0057 0.0013 -0.0005 0.0007 0.0003 -0.0006 101. O 8 (S) 0.0001 0.0001 0.0091 0.0015 -0.0008 0.0007 0.0000 -0.0016 102. O 8 (px) -0.0001 0.0004 0.0034 0.0119 0.0009 -0.0009 -0.0002 -0.0031 103. O 8 (py) -0.0000 0.0002 0.0398 0.0284 0.0010 0.0035 0.0009 -0.0064 104. O 8 (pz) 0.0002 -0.0000 -0.0429 -0.0268 0.0008 0.0029 0.0013 0.0330 105. O 8 (px) -0.0001 0.0002 -0.0019 0.0042 0.0004 -0.0011 -0.0003 -0.0048 106. O 8 (py) 0.0000 0.0001 0.0300 0.0203 0.0005 0.0026 0.0005 -0.0034 107. O 8 (pz) 0.0001 -0.0001 -0.0316 -0.0179 0.0005 0.0021 0.0012 0.0317 108. O 8 (d5) 0.0000 -0.0000 -0.0006 -0.0009 -0.0000 -0.0000 -0.0000 0.0000 109. O 8 (d2) 0.0000 0.0000 -0.0006 -0.0005 0.0000 0.0001 -0.0000 0.0003 110. O 8 (d3) 0.0000 0.0000 -0.0007 -0.0006 0.0000 0.0001 -0.0000 0.0005 111. O 8 (d4) 0.0000 0.0000 0.0002 0.0004 -0.0000 0.0000 0.0000 -0.0000 112. O 8 (d1) -0.0000 0.0000 0.0007 0.0009 0.0001 0.0001 0.0000 0.0003 113. C 9 (S) -0.0000 -0.0000 0.0096 0.0048 0.0003 -0.0005 0.0004 -0.0010 114. C 9 (S) -0.0001 -0.0000 -0.0313 -0.0129 -0.0009 0.0010 -0.0001 -0.0002 115. C 9 (S) 0.0007 -0.0006 -0.0149 -0.0085 -0.0006 0.0010 0.0001 0.0199 116. C 9 (px) -0.0001 -0.0000 -0.0265 -0.0269 -0.0064 0.0040 -0.0014 0.0049 117. C 9 (py) 0.0000 0.0001 0.0101 0.0051 0.0027 -0.0021 0.0006 -0.0018 118. C 9 (pz) 0.0000 -0.0001 -0.0387 -0.0485 -0.0013 0.0009 -0.0024 0.0039 119. C 9 (px) 0.0003 -0.0003 0.0001 -0.0046 -0.0026 0.0017 -0.0004 0.0120 120. C 9 (py) -0.0001 0.0001 0.0042 0.0031 0.0012 -0.0014 -0.0000 -0.0003 121. C 9 (pz) 0.0001 -0.0001 -0.0118 -0.0181 -0.0005 0.0003 -0.0014 0.0027 122. C 9 (d5) -0.0000 0.0000 0.0095 0.0053 0.0001 -0.0000 -0.0002 -0.0007 123. C 9 (d2) 0.0000 0.0000 0.0130 0.0041 -0.0003 0.0001 -0.0008 -0.0000 124. C 9 (d3) -0.0000 0.0000 -0.0052 -0.0019 0.0001 -0.0000 0.0003 0.0001 125. C 9 (d4) 0.0000 -0.0000 0.0024 0.0003 -0.0002 0.0003 -0.0003 0.0005 126. C 9 (d1) -0.0000 0.0000 0.0013 0.0017 0.0002 0.0001 0.0002 -0.0003 127. H10 (S) -0.0001 0.0001 0.0482 0.0487 0.0011 -0.0006 0.0009 -0.0044 128. H10 (S) 0.0001 0.0000 0.0596 0.0374 0.0004 -0.0004 -0.0012 -0.0053 129. H10 (px) -0.0000 0.0000 0.0000 0.0002 -0.0002 0.0001 -0.0000 0.0001 130. H10 (py) 0.0000 0.0000 -0.0001 -0.0002 0.0001 -0.0001 0.0000 0.0000 131. H10 (pz) -0.0000 0.0000 -0.0006 0.0013 0.0001 -0.0000 0.0001 -0.0002 132. H11 (S) 0.0000 -0.0001 -0.0224 -0.0093 0.0020 -0.0003 0.0001 -0.0003 133. H11 (S) 0.0001 -0.0001 -0.0061 -0.0012 0.0010 0.0002 0.0004 0.0041 134. H11 (px) -0.0000 -0.0000 -0.0022 -0.0014 -0.0001 0.0001 -0.0000 0.0002 135. H11 (py) -0.0000 0.0000 -0.0004 -0.0002 0.0002 -0.0001 -0.0000 -0.0001 136. H11 (pz) -0.0000 0.0000 -0.0021 -0.0018 -0.0001 0.0000 0.0000 0.0001 137. H12 (S) -0.0001 0.0000 -0.0290 -0.0201 0.0020 -0.0018 0.0004 -0.0001 138. H12 (S) 0.0000 0.0000 -0.0216 -0.0129 0.0010 -0.0014 0.0007 -0.0011 139. H12 (px) -0.0000 -0.0000 -0.0018 -0.0013 -0.0002 0.0001 -0.0000 0.0000 140. H12 (py) 0.0000 0.0000 0.0012 0.0011 -0.0001 0.0000 0.0001 -0.0001 141. H12 (pz) -0.0000 -0.0000 -0.0020 -0.0016 -0.0001 0.0001 0.0000 0.0003 142. C13 (S) -0.0117 0.0046 -0.0010 -0.0005 0.0000 -0.0001 0.0002 0.0096 143. C13 (S) 0.0166 -0.0064 -0.0002 -0.0001 -0.0005 0.0004 -0.0002 -0.0313 144. C13 (S) 0.0085 -0.0037 0.0199 0.0031 -0.0007 0.0003 -0.0015 -0.0149 145. C13 (px) 0.0041 -0.0004 -0.0049 -0.0008 0.0000 -0.0000 0.0007 0.0265 146. C13 (py) -0.0109 0.0083 0.0018 0.0001 0.0002 -0.0000 -0.0005 -0.0101 147. C13 (pz) 0.0090 0.0101 0.0039 -0.0026 -0.0001 0.0002 -0.0004 -0.0387 148. C13 (px) 0.0030 -0.0005 -0.0120 -0.0030 0.0001 0.0003 0.0010 -0.0001 149. C13 (py) -0.0049 0.0035 0.0003 -0.0012 -0.0002 -0.0002 -0.0002 -0.0042 150. C13 (pz) 0.0035 0.0043 0.0027 -0.0024 -0.0000 0.0003 -0.0003 -0.0118 151. C13 (d5) -0.0003 -0.0004 -0.0007 -0.0000 0.0000 0.0000 0.0001 0.0095 152. C13 (d2) 0.0001 0.0001 0.0000 -0.0002 -0.0000 -0.0000 -0.0000 -0.0130 153. C13 (d3) -0.0003 0.0002 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0052 154. C13 (d4) -0.0004 0.0002 0.0005 0.0002 0.0000 0.0000 -0.0001 0.0024 155. C13 (d1) 0.0001 0.0001 -0.0003 -0.0001 0.0000 0.0000 0.0000 0.0013 156. H14 (S) 0.0007 -0.0120 -0.0044 0.0024 -0.0001 0.0001 0.0004 0.0482 157. H14 (S) -0.0018 -0.0039 -0.0053 -0.0015 0.0001 -0.0000 0.0003 0.0596 158. H14 (px) 0.0001 0.0001 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 159. H14 (py) -0.0004 0.0002 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0001 160. H14 (pz) 0.0008 -0.0008 -0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0006 161. H15 (S) 0.0079 0.0042 -0.0003 -0.0011 -0.0001 0.0001 -0.0001 -0.0224 162. H15 (S) 0.0008 0.0024 0.0041 0.0029 -0.0001 -0.0002 -0.0002 -0.0061 163. H15 (px) -0.0006 -0.0001 -0.0002 -0.0001 0.0000 -0.0000 0.0000 0.0022 164. H15 (py) -0.0010 0.0002 0.0001 0.0002 0.0000 -0.0000 -0.0000 0.0004 165. H15 (pz) -0.0001 0.0003 0.0001 -0.0001 0.0000 0.0000 -0.0000 -0.0021 166. H16 (S) 0.0201 -0.0066 -0.0001 -0.0009 -0.0005 0.0002 0.0002 -0.0290 167. H16 (S) 0.0056 -0.0016 -0.0011 -0.0011 -0.0002 -0.0004 0.0001 -0.0216 168. H16 (px) -0.0001 0.0001 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0018 169. H16 (py) 0.0015 -0.0004 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0012 170. H16 (pz) -0.0004 0.0006 0.0003 0.0000 0.0000 -0.0000 -0.0000 -0.0020 171. H17 (S) 0.0001 0.0003 0.3909 0.1364 -0.0018 -0.0007 -0.0221 -0.0105 172. H17 (S) -0.0000 0.0000 0.1364 0.0615 -0.0002 -0.0002 -0.0058 0.0046 173. H17 (px) -0.0000 0.0000 -0.0018 -0.0002 0.0002 -0.0000 0.0001 0.0007 174. H17 (py) 0.0000 -0.0000 -0.0007 -0.0002 -0.0000 0.0003 0.0001 0.0004 175. H17 (pz) -0.0000 -0.0000 -0.0221 -0.0058 0.0001 0.0001 0.0017 0.0015 176. H18 (S) -0.0012 -0.0020 -0.0105 0.0046 0.0007 0.0004 0.0015 0.3909 177. H18 (S) -0.0011 -0.0016 0.0046 0.0048 0.0005 0.0002 0.0001 0.1364 178. H18 (px) -0.0001 0.0001 -0.0007 -0.0005 0.0000 -0.0000 0.0000 0.0018 179. H18 (py) 0.0000 -0.0001 -0.0004 -0.0002 -0.0000 -0.0000 0.0000 0.0007 180. H18 (pz) -0.0001 0.0000 0.0015 0.0001 -0.0000 -0.0000 -0.0001 -0.0221 AO 177 178 179 180 ---------- ------- ------- ------- ------- 1. C 1 (S) 0.0018 0.0007 -0.0004 -0.0005 2. C 1 (S) -0.0064 -0.0001 0.0003 0.0008 3. C 1 (S) -0.0075 0.0009 0.0004 0.0028 4. C 1 (px) -0.0079 0.0024 -0.0001 0.0008 5. C 1 (py) 0.0016 0.0013 0.0002 -0.0002 6. C 1 (pz) -0.0145 0.0010 0.0001 0.0013 7. C 1 (px) 0.0039 -0.0000 -0.0001 0.0005 8. C 1 (py) -0.0036 -0.0001 -0.0004 0.0010 9. C 1 (pz) -0.0129 0.0001 0.0001 0.0015 10. C 1 (d5) -0.0008 -0.0000 -0.0000 -0.0001 11. C 1 (d2) -0.0084 -0.0001 -0.0001 0.0000 12. C 1 (d3) -0.0002 -0.0001 -0.0000 0.0000 13. C 1 (d4) 0.0007 0.0000 0.0000 -0.0001 14. C 1 (d1) 0.0006 -0.0005 -0.0004 -0.0001 15. C 2 (S) -0.0027 -0.0016 0.0003 0.0118 16. C 2 (S) 0.0117 0.0026 0.0000 -0.0175 17. C 2 (S) -0.0150 0.0021 0.0023 -0.0111 18. C 2 (px) -0.0215 0.0074 -0.0021 0.0030 19. C 2 (py) -0.0106 -0.0016 0.0101 0.0002 20. C 2 (pz) 0.1330 0.0016 0.0007 -0.0164 21. C 2 (px) -0.0089 0.0028 -0.0015 0.0015 22. C 2 (py) 0.0005 -0.0009 0.0041 -0.0009 23. C 2 (pz) 0.0486 0.0005 -0.0004 -0.0058 24. C 2 (d5) 0.0111 0.0001 0.0001 -0.0003 25. C 2 (d2) -0.0024 -0.0004 -0.0001 0.0001 26. C 2 (d3) 0.0029 -0.0001 -0.0004 -0.0002 27. C 2 (d4) 0.0002 0.0001 -0.0005 -0.0001 28. C 2 (d1) -0.0006 -0.0004 -0.0004 -0.0002 29. C 3 (S) 0.0111 -0.0000 -0.0009 0.0004 30. C 3 (S) -0.0263 -0.0009 0.0033 -0.0004 31. C 3 (S) -0.0196 -0.0011 0.0035 0.0004 32. C 3 (px) 0.0001 -0.0013 0.0006 -0.0002 33. C 3 (py) 0.0429 0.0010 -0.0072 0.0016 34. C 3 (pz) -0.0224 0.0001 0.0026 -0.0028 35. C 3 (px) -0.0085 0.0002 -0.0002 0.0004 36. C 3 (py) 0.0034 0.0005 -0.0008 -0.0003 37. C 3 (pz) -0.0106 -0.0000 0.0004 -0.0007 38. C 3 (d5) 0.0046 -0.0000 0.0003 -0.0004 39. C 3 (d2) -0.0013 -0.0000 -0.0001 -0.0000 40. C 3 (d3) -0.0054 0.0000 -0.0004 0.0009 41. C 3 (d4) 0.0029 0.0002 -0.0007 0.0006 42. C 3 (d1) 0.0008 -0.0003 -0.0000 0.0000 43. C 4 (S) -0.0021 0.0002 -0.0003 -0.0002 44. C 4 (S) 0.0005 0.0004 -0.0000 0.0010 45. C 4 (S) 0.0027 0.0000 -0.0000 -0.0004 46. C 4 (px) -0.0006 0.0004 -0.0001 0.0011 47. C 4 (py) 0.0017 -0.0003 -0.0003 -0.0007 48. C 4 (pz) 0.0013 -0.0008 -0.0004 0.0014 49. C 4 (px) 0.0005 0.0005 0.0002 -0.0011 50. C 4 (py) -0.0086 -0.0001 -0.0002 0.0012 51. C 4 (pz) 0.0029 -0.0001 -0.0001 0.0005 52. C 4 (d5) 0.0014 -0.0001 -0.0000 -0.0000 53. C 4 (d2) -0.0000 -0.0001 0.0001 -0.0000 54. C 4 (d3) 0.0001 0.0000 -0.0000 -0.0000 55. C 4 (d4) 0.0002 0.0001 -0.0002 0.0000 56. C 4 (d1) 0.0003 -0.0001 0.0000 0.0000 57. O 5 (S) -0.0022 -0.0005 0.0005 -0.0002 58. O 5 (S) 0.0043 0.0003 -0.0011 0.0004 59. O 5 (S) 0.0038 0.0004 -0.0020 0.0010 60. O 5 (px) 0.0016 0.0015 -0.0027 0.0012 61. O 5 (py) -0.0026 -0.0015 0.0023 -0.0013 62. O 5 (pz) -0.0142 0.0016 0.0006 0.0007 63. O 5 (px) -0.0008 0.0010 -0.0020 0.0009 64. O 5 (py) -0.0016 -0.0011 0.0020 -0.0012 65. O 5 (pz) -0.0093 0.0011 0.0003 0.0008 66. O 5 (d5) 0.0000 -0.0000 0.0000 -0.0000 67. O 5 (d2) -0.0006 0.0000 0.0000 -0.0000 68. O 5 (d3) 0.0005 -0.0001 -0.0000 -0.0000 69. O 5 (d4) 0.0003 -0.0000 -0.0000 -0.0000 70. O 5 (d1) 0.0008 -0.0000 -0.0000 -0.0000 71. O 6 (S) -0.0010 0.0001 0.0004 -0.0002 72. O 6 (S) 0.0013 0.0005 -0.0007 0.0003 73. O 6 (S) 0.0015 0.0008 -0.0007 0.0000 74. O 6 (px) -0.0119 0.0009 -0.0009 0.0002 75. O 6 (py) -0.0284 0.0010 0.0035 -0.0009 76. O 6 (pz) -0.0268 -0.0008 -0.0029 0.0013 77. O 6 (px) -0.0042 0.0004 -0.0011 0.0003 78. O 6 (py) -0.0203 0.0005 0.0026 -0.0005 79. O 6 (pz) -0.0179 -0.0005 -0.0021 0.0012 80. O 6 (d5) -0.0009 0.0000 0.0000 -0.0000 81. O 6 (d2) 0.0005 0.0000 0.0001 0.0000 82. O 6 (d3) 0.0006 0.0000 0.0001 0.0000 83. O 6 (d4) 0.0004 0.0000 -0.0000 0.0000 84. O 6 (d1) 0.0009 -0.0001 -0.0001 0.0000 85. O 7 (S) -0.0016 0.0012 0.0004 0.0010 86. O 7 (S) 0.0023 -0.0014 -0.0003 -0.0008 87. O 7 (S) 0.0119 -0.0016 -0.0000 -0.0006 88. O 7 (px) 0.0014 -0.0035 -0.0032 -0.0024 89. O 7 (py) -0.0034 -0.0032 -0.0056 -0.0028 90. O 7 (pz) -0.0954 0.0001 -0.0020 -0.0012 91. O 7 (px) 0.0083 -0.0019 -0.0013 -0.0008 92. O 7 (py) 0.0023 -0.0018 -0.0042 -0.0019 93. O 7 (pz) -0.0692 0.0003 -0.0012 -0.0003 94. O 7 (d5) 0.0010 0.0000 0.0001 -0.0001 95. O 7 (d2) 0.0026 -0.0000 -0.0001 -0.0004 96. O 7 (d3) -0.0011 -0.0001 -0.0001 -0.0004 97. O 7 (d4) -0.0004 0.0002 -0.0000 0.0001 98. O 7 (d1) -0.0005 -0.0001 -0.0000 -0.0002 99. O 8 (S) 0.0003 0.0004 0.0000 0.0000 100. O 8 (S) -0.0004 -0.0003 -0.0001 -0.0002 101. O 8 (S) -0.0013 0.0002 -0.0004 -0.0001 102. O 8 (px) -0.0093 -0.0034 -0.0014 -0.0002 103. O 8 (py) -0.0018 -0.0009 0.0011 -0.0001 104. O 8 (pz) 0.0361 -0.0004 -0.0004 -0.0001 105. O 8 (px) -0.0083 -0.0021 -0.0010 -0.0002 106. O 8 (py) -0.0015 -0.0003 0.0008 -0.0001 107. O 8 (pz) 0.0292 -0.0002 -0.0003 -0.0004 108. O 8 (d5) 0.0003 0.0001 -0.0000 0.0000 109. O 8 (d2) 0.0005 -0.0000 -0.0000 0.0000 110. O 8 (d3) 0.0007 -0.0000 0.0000 0.0000 111. O 8 (d4) -0.0004 -0.0001 -0.0001 -0.0000 112. O 8 (d1) -0.0000 -0.0001 -0.0000 -0.0000 113. C 9 (S) -0.0005 -0.0000 0.0001 0.0002 114. C 9 (S) -0.0001 0.0005 -0.0004 -0.0002 115. C 9 (S) 0.0031 0.0007 -0.0003 -0.0015 116. C 9 (px) 0.0008 0.0000 -0.0000 -0.0007 117. C 9 (py) -0.0001 0.0002 -0.0000 0.0005 118. C 9 (pz) -0.0026 0.0001 -0.0002 -0.0004 119. C 9 (px) 0.0030 0.0001 0.0003 -0.0010 120. C 9 (py) 0.0012 -0.0002 -0.0002 0.0002 121. C 9 (pz) -0.0024 0.0000 -0.0003 -0.0003 122. C 9 (d5) -0.0000 -0.0000 -0.0000 0.0001 123. C 9 (d2) 0.0002 -0.0000 -0.0000 0.0000 124. C 9 (d3) -0.0001 0.0000 0.0000 -0.0000 125. C 9 (d4) 0.0002 -0.0000 -0.0000 -0.0001 126. C 9 (d1) -0.0001 -0.0000 -0.0000 0.0000 127. H10 (S) 0.0024 0.0001 -0.0001 0.0004 128. H10 (S) -0.0015 -0.0001 0.0000 0.0003 129. H10 (px) 0.0000 -0.0000 -0.0000 -0.0000 130. H10 (py) 0.0001 0.0000 0.0000 0.0000 131. H10 (pz) 0.0000 0.0000 -0.0000 0.0000 132. H11 (S) -0.0011 0.0001 -0.0001 -0.0001 133. H11 (S) 0.0029 0.0001 0.0002 -0.0002 134. H11 (px) 0.0001 0.0000 -0.0000 -0.0000 135. H11 (py) -0.0002 0.0000 -0.0000 0.0000 136. H11 (pz) -0.0001 -0.0000 -0.0000 -0.0000 137. H12 (S) -0.0009 0.0005 -0.0002 0.0002 138. H12 (S) -0.0011 0.0002 0.0004 0.0001 139. H12 (px) -0.0001 0.0000 0.0000 -0.0000 140. H12 (py) 0.0000 -0.0000 0.0000 0.0000 141. H12 (pz) 0.0000 -0.0000 0.0000 -0.0000 142. C13 (S) 0.0048 -0.0003 0.0005 0.0004 143. C13 (S) -0.0129 0.0009 -0.0010 -0.0001 144. C13 (S) -0.0085 0.0006 -0.0010 0.0001 145. C13 (px) 0.0269 -0.0064 0.0040 0.0014 146. C13 (py) -0.0051 0.0027 -0.0021 -0.0006 147. C13 (pz) -0.0485 0.0013 -0.0009 -0.0024 148. C13 (px) 0.0046 -0.0026 0.0017 0.0004 149. C13 (py) -0.0031 0.0012 -0.0014 0.0000 150. C13 (pz) -0.0181 0.0005 -0.0003 -0.0014 151. C13 (d5) 0.0053 -0.0001 0.0000 -0.0002 152. C13 (d2) -0.0041 -0.0003 0.0001 0.0008 153. C13 (d3) 0.0019 0.0001 -0.0000 -0.0003 154. C13 (d4) 0.0003 0.0002 -0.0003 -0.0003 155. C13 (d1) 0.0017 -0.0002 -0.0001 0.0002 156. H14 (S) 0.0487 -0.0011 0.0006 0.0009 157. H14 (S) 0.0374 -0.0004 0.0004 -0.0012 158. H14 (px) -0.0002 -0.0002 0.0001 0.0000 159. H14 (py) 0.0002 0.0001 -0.0001 -0.0000 160. H14 (pz) 0.0013 -0.0001 0.0000 0.0001 161. H15 (S) -0.0093 -0.0020 0.0003 0.0001 162. H15 (S) -0.0012 -0.0010 -0.0002 0.0004 163. H15 (px) 0.0014 -0.0001 0.0001 0.0000 164. H15 (py) 0.0002 0.0002 -0.0001 0.0000 165. H15 (pz) -0.0018 0.0001 -0.0000 0.0000 166. H16 (S) -0.0201 -0.0020 0.0018 0.0004 167. H16 (S) -0.0129 -0.0010 0.0014 0.0007 168. H16 (px) 0.0013 -0.0002 0.0001 0.0000 169. H16 (py) -0.0011 -0.0001 0.0000 -0.0001 170. H16 (pz) -0.0016 0.0001 -0.0001 0.0000 171. H17 (S) 0.0046 -0.0007 -0.0004 0.0015 172. H17 (S) 0.0048 -0.0005 -0.0002 0.0001 173. H17 (px) 0.0005 0.0000 -0.0000 -0.0000 174. H17 (py) 0.0002 -0.0000 -0.0000 -0.0000 175. H17 (pz) 0.0001 0.0000 0.0000 -0.0001 176. H18 (S) 0.1364 0.0018 0.0007 -0.0221 177. H18 (S) 0.0615 0.0002 0.0002 -0.0058 178. H18 (px) 0.0002 0.0002 -0.0000 -0.0001 179. H18 (py) 0.0002 -0.0000 0.0003 -0.0001 180. H18 (pz) -0.0058 -0.0001 -0.0001 0.0017 GSVD: LWork= 20856 too small for GESVD, short by 1566 words or 1566 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99925 -10.33678 2 C 1 S Val( 2S) 0.76825 -0.15240 3 C 1 S Ryd( 3S) 0.00883 0.84168 4 C 1 px Val( 2p) 0.67571 0.03150 5 C 1 px Ryd( 3p) 0.01150 0.71250 6 C 1 py Val( 2p) 0.86923 -0.04827 7 C 1 py Ryd( 3p) 0.01507 0.63913 8 C 1 pz Val( 2p) 0.77638 -0.11700 9 C 1 pz Ryd( 3p) 0.00402 0.60177 10 C 1 dxy Ryd( 3d) 0.00344 1.97921 11 C 1 dxz Ryd( 3d) 0.00488 1.61193 12 C 1 dyz Ryd( 3d) 0.00190 1.68584 13 C 1 dx2y2 Ryd( 3d) 0.00633 1.94461 14 C 1 dz2 Ryd( 3d) 0.00152 1.76608 15 C 2 S Cor( 1S) 1.99900 -10.28189 16 C 2 S Val( 2S) 0.99337 -0.28056 17 C 2 S Ryd( 3S) 0.00231 1.39032 18 C 2 px Val( 2p) 0.90955 -0.11317 19 C 2 px Ryd( 3p) 0.00366 0.80364 20 C 2 py Val( 2p) 0.94060 -0.12261 21 C 2 py Ryd( 3p) 0.00427 0.62902 22 C 2 pz Val( 2p) 1.14155 -0.13889 23 C 2 pz Ryd( 3p) 0.00159 0.77998 24 C 2 dxy Ryd( 3d) 0.00189 1.87909 25 C 2 dxz Ryd( 3d) 0.00157 1.74104 26 C 2 dyz Ryd( 3d) 0.00099 1.71888 27 C 2 dx2y2 Ryd( 3d) 0.00195 1.80158 28 C 2 dz2 Ryd( 3d) 0.00145 1.99606 29 C 3 S Cor( 1S) 1.99925 -10.33678 30 C 3 S Val( 2S) 0.76825 -0.15240 31 C 3 S Ryd( 3S) 0.00883 0.84167 32 C 3 px Val( 2p) 0.67571 0.03149 33 C 3 px Ryd( 3p) 0.01150 0.71248 34 C 3 py Val( 2p) 0.86924 -0.04827 35 C 3 py Ryd( 3p) 0.01507 0.63913 36 C 3 pz Val( 2p) 0.77638 -0.11699 37 C 3 pz Ryd( 3p) 0.00402 0.60177 38 C 3 dxy Ryd( 3d) 0.00344 1.97922 39 C 3 dxz Ryd( 3d) 0.00488 1.61194 40 C 3 dyz Ryd( 3d) 0.00190 1.68585 41 C 3 dx2y2 Ryd( 3d) 0.00633 1.94460 42 C 3 dz2 Ryd( 3d) 0.00152 1.76607 43 C 4 S Cor( 1S) 1.99900 -10.28189 44 C 4 S Val( 2S) 0.99337 -0.28056 45 C 4 S Ryd( 3S) 0.00231 1.39031 46 C 4 px Val( 2p) 0.90954 -0.11317 47 C 4 px Ryd( 3p) 0.00366 0.80361 48 C 4 py Val( 2p) 0.94058 -0.12260 49 C 4 py Ryd( 3p) 0.00427 0.62902 50 C 4 pz Val( 2p) 1.14158 -0.13889 51 C 4 pz Ryd( 3p) 0.00159 0.77997 52 C 4 dxy Ryd( 3d) 0.00189 1.87910 53 C 4 dxz Ryd( 3d) 0.00157 1.74102 54 C 4 dyz Ryd( 3d) 0.00099 1.71887 55 C 4 dx2y2 Ryd( 3d) 0.00195 1.80157 56 C 4 dz2 Ryd( 3d) 0.00145 1.99610 57 O 5 S Cor( 1S) 1.99972 -19.12521 58 O 5 S Val( 2S) 1.62181 -0.97872 59 O 5 S Ryd( 3S) 0.00145 2.13136 60 O 5 px Val( 2p) 1.43803 -0.39235 61 O 5 px Ryd( 3p) 0.00133 1.49416 62 O 5 py Val( 2p) 1.73850 -0.42245 63 O 5 py Ryd( 3p) 0.00284 1.28288 64 O 5 pz Val( 2p) 1.76639 -0.41308 65 O 5 pz Ryd( 3p) 0.00182 1.25097 66 O 5 dxy Ryd( 3d) 0.00126 3.08810 67 O 5 dxz Ryd( 3d) 0.00060 2.88275 68 O 5 dyz Ryd( 3d) 0.00112 2.81398 69 O 5 dx2y2 Ryd( 3d) 0.00110 3.03510 70 O 5 dz2 Ryd( 3d) 0.00076 2.87490 71 O 6 S Cor( 1S) 1.99978 -19.01099 72 O 6 S Val( 2S) 1.69792 -0.97620 73 O 6 S Ryd( 3S) 0.00107 2.10360 74 O 6 px Val( 2p) 1.70875 -0.37015 75 O 6 px Ryd( 3p) 0.00143 1.15026 76 O 6 py Val( 2p) 1.71478 -0.35808 77 O 6 py Ryd( 3p) 0.00127 1.20132 78 O 6 pz Val( 2p) 1.44199 -0.30421 79 O 6 pz Ryd( 3p) 0.00068 1.15680 80 O 6 dxy Ryd( 3d) 0.00123 3.20014 81 O 6 dxz Ryd( 3d) 0.00116 2.91591 82 O 6 dyz Ryd( 3d) 0.00093 2.87161 83 O 6 dx2y2 Ryd( 3d) 0.00174 3.05391 84 O 6 dz2 Ryd( 3d) 0.00069 2.87998 85 O 7 S Cor( 1S) 1.99972 -19.12521 86 O 7 S Val( 2S) 1.62181 -0.97873 87 O 7 S Ryd( 3S) 0.00145 2.13136 88 O 7 px Val( 2p) 1.43803 -0.39236 89 O 7 px Ryd( 3p) 0.00133 1.49415 90 O 7 py Val( 2p) 1.73851 -0.42245 91 O 7 py Ryd( 3p) 0.00284 1.28287 92 O 7 pz Val( 2p) 1.76638 -0.41309 93 O 7 pz Ryd( 3p) 0.00182 1.25096 94 O 7 dxy Ryd( 3d) 0.00126 3.08806 95 O 7 dxz Ryd( 3d) 0.00060 2.88277 96 O 7 dyz Ryd( 3d) 0.00112 2.81401 97 O 7 dx2y2 Ryd( 3d) 0.00110 3.03511 98 O 7 dz2 Ryd( 3d) 0.00076 2.87489 99 O 8 S Cor( 1S) 1.99978 -19.01099 100 O 8 S Val( 2S) 1.69791 -0.97620 101 O 8 S Ryd( 3S) 0.00107 2.10361 102 O 8 px Val( 2p) 1.70875 -0.37016 103 O 8 px Ryd( 3p) 0.00143 1.15026 104 O 8 py Val( 2p) 1.71477 -0.35809 105 O 8 py Ryd( 3p) 0.00127 1.20131 106 O 8 pz Val( 2p) 1.44199 -0.30421 107 O 8 pz Ryd( 3p) 0.00068 1.15680 108 O 8 dxy Ryd( 3d) 0.00123 3.20017 109 O 8 dxz Ryd( 3d) 0.00116 2.91588 110 O 8 dyz Ryd( 3d) 0.00093 2.87159 111 O 8 dx2y2 Ryd( 3d) 0.00174 3.05393 112 O 8 dz2 Ryd( 3d) 0.00069 2.87998 113 C 9 S Cor( 1S) 1.99935 -10.19194 114 C 9 S Val( 2S) 1.11160 -0.28923 115 C 9 S Ryd( 3S) 0.00089 1.28439 116 C 9 px Val( 2p) 1.08751 -0.10135 117 C 9 px Ryd( 3p) 0.00232 0.56886 118 C 9 py Val( 2p) 1.21691 -0.11268 119 C 9 py Ryd( 3p) 0.00414 0.69335 120 C 9 pz Val( 2p) 1.23432 -0.11612 121 C 9 pz Ryd( 3p) 0.00271 0.65340 122 C 9 dxy Ryd( 3d) 0.00042 1.86949 123 C 9 dxz Ryd( 3d) 0.00037 1.79828 124 C 9 dyz Ryd( 3d) 0.00029 1.83998 125 C 9 dx2y2 Ryd( 3d) 0.00041 1.87526 126 C 9 dz2 Ryd( 3d) 0.00053 1.99535 127 H 10 S Val( 1S) 0.75624 0.08808 128 H 10 S Ryd( 2S) 0.00213 0.45275 129 H 10 px Ryd( 2p) 0.00014 1.76031 130 H 10 py Ryd( 2p) 0.00018 1.77191 131 H 10 pz Ryd( 2p) 0.00081 2.26559 132 H 11 S Val( 1S) 0.74765 0.08961 133 H 11 S Ryd( 2S) 0.00148 0.45698 134 H 11 px Ryd( 2p) 0.00052 2.00282 135 H 11 py Ryd( 2p) 0.00043 1.93359 136 H 11 pz Ryd( 2p) 0.00026 1.82341 137 H 12 S Val( 1S) 0.75767 0.08583 138 H 12 S Ryd( 2S) 0.00149 0.44318 139 H 12 px Ryd( 2p) 0.00015 1.75571 140 H 12 py Ryd( 2p) 0.00074 2.20064 141 H 12 pz Ryd( 2p) 0.00024 1.81519 142 C 13 S Cor( 1S) 1.99935 -10.19194 143 C 13 S Val( 2S) 1.11160 -0.28923 144 C 13 S Ryd( 3S) 0.00089 1.28439 145 C 13 px Val( 2p) 1.08751 -0.10135 146 C 13 px Ryd( 3p) 0.00232 0.56885 147 C 13 py Val( 2p) 1.21691 -0.11268 148 C 13 py Ryd( 3p) 0.00414 0.69336 149 C 13 pz Val( 2p) 1.23433 -0.11612 150 C 13 pz Ryd( 3p) 0.00271 0.65340 151 C 13 dxy Ryd( 3d) 0.00042 1.86947 152 C 13 dxz Ryd( 3d) 0.00037 1.79830 153 C 13 dyz Ryd( 3d) 0.00029 1.83998 154 C 13 dx2y2 Ryd( 3d) 0.00041 1.87528 155 C 13 dz2 Ryd( 3d) 0.00053 1.99533 156 H 14 S Val( 1S) 0.75624 0.08809 157 H 14 S Ryd( 2S) 0.00213 0.45275 158 H 14 px Ryd( 2p) 0.00014 1.76032 159 H 14 py Ryd( 2p) 0.00018 1.77191 160 H 14 pz Ryd( 2p) 0.00081 2.26558 161 H 15 S Val( 1S) 0.74766 0.08961 162 H 15 S Ryd( 2S) 0.00148 0.45698 163 H 15 px Ryd( 2p) 0.00052 2.00280 164 H 15 py Ryd( 2p) 0.00043 1.93358 165 H 15 pz Ryd( 2p) 0.00026 1.82345 166 H 16 S Val( 1S) 0.75767 0.08583 167 H 16 S Ryd( 2S) 0.00149 0.44318 168 H 16 px Ryd( 2p) 0.00015 1.75570 169 H 16 py Ryd( 2p) 0.00074 2.20066 170 H 16 pz Ryd( 2p) 0.00024 1.81517 171 H 17 S Val( 1S) 0.76368 0.05418 172 H 17 S Ryd( 2S) 0.00302 0.43927 173 H 17 px Ryd( 2p) 0.00010 1.92457 174 H 17 py Ryd( 2p) 0.00020 1.78972 175 H 17 pz Ryd( 2p) 0.00091 2.22954 176 H 18 S Val( 1S) 0.76368 0.05417 177 H 18 S Ryd( 2S) 0.00302 0.43929 178 H 18 px Ryd( 2p) 0.00010 1.92456 179 H 18 py Ryd( 2p) 0.00020 1.78970 180 H 18 pz Ryd( 2p) 0.00091 2.22952 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.85369 1.99925 3.08957 0.05749 5.14631 C 2 -0.00375 1.99900 3.98507 0.01967 6.00375 C 3 0.85369 1.99925 3.08957 0.05749 5.14631 C 4 -0.00375 1.99900 3.98507 0.01967 6.00375 O 5 -0.57672 1.99972 6.56473 0.01227 8.57672 O 6 -0.57340 1.99978 6.56343 0.01019 8.57340 O 7 -0.57672 1.99972 6.56473 0.01227 8.57672 O 8 -0.57340 1.99978 6.56343 0.01019 8.57340 C 9 -0.66176 1.99935 4.65035 0.01207 6.66176 H 10 0.24050 0.00000 0.75624 0.00326 0.75950 H 11 0.24966 0.00000 0.74765 0.00269 0.75034 H 12 0.23969 0.00000 0.75767 0.00263 0.76031 C 13 -0.66177 1.99935 4.65035 0.01207 6.66177 H 14 0.24050 0.00000 0.75624 0.00326 0.75950 H 15 0.24966 0.00000 0.74766 0.00269 0.75034 H 16 0.23969 0.00000 0.75767 0.00263 0.76031 H 17 0.23210 0.00000 0.76368 0.00422 0.76790 H 18 0.23209 0.00000 0.76368 0.00422 0.76791 ======================================================================= * Total * -0.00000 19.99420 55.75681 0.24899 76.00000 Natural Population -------------------------------------------------------- Core 19.99420 ( 99.9710% of 20) Valence 55.75681 ( 99.5657% of 56) Natural Minimal Basis 75.75101 ( 99.6724% of 76) Natural Rydberg Basis 0.24899 ( 0.3276% of 76) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.77)2p( 2.32)3S( 0.01)3p( 0.03)3d( 0.02) C 2 [core]2S( 0.99)2p( 2.99)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.77)2p( 2.32)3S( 0.01)3p( 0.03)3d( 0.02) C 4 [core]2S( 0.99)2p( 2.99)3p( 0.01)3d( 0.01) O 5 [core]2S( 1.62)2p( 4.94)3p( 0.01) O 6 [core]2S( 1.70)2p( 4.87)3d( 0.01) O 7 [core]2S( 1.62)2p( 4.94)3p( 0.01) O 8 [core]2S( 1.70)2p( 4.87)3d( 0.01) C 9 [core]2S( 1.11)2p( 3.54)3p( 0.01) H 10 1S( 0.76) H 11 1S( 0.75) H 12 1S( 0.76) C 13 [core]2S( 1.11)2p( 3.54)3p( 0.01) H 14 1S( 0.76) H 15 1S( 0.75) H 16 1S( 0.76) H 17 1S( 0.76) H 18 1S( 0.76) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0000 0.0086 0.0036 0.9563 0.0210 0.0023 1.0012 1.7893 0.0120 2. C 0.0086 0.0000 0.9563 0.0055 0.0207 0.0525 0.8488 0.0172 0.0009 3. C 0.0036 0.9563 0.0000 0.0086 1.0012 1.7893 0.0210 0.0023 0.0065 4. C 0.9563 0.0055 0.0086 0.0000 0.8488 0.0172 0.0207 0.0525 1.0273 5. O 0.0210 0.0207 1.0012 0.8488 0.0000 0.1528 0.0062 0.0142 0.0152 6. O 0.0023 0.0525 1.7893 0.0172 0.1528 0.0000 0.0142 0.0010 0.0010 7. O 1.0012 0.8488 0.0210 0.0207 0.0062 0.0142 0.0000 0.1528 0.0082 8. O 1.7893 0.0172 0.0023 0.0525 0.0142 0.0010 0.1528 0.0000 0.0068 9. C 0.0120 0.0009 0.0065 1.0273 0.0152 0.0010 0.0082 0.0068 0.0000 10. H 0.0010 0.0001 0.0000 0.0035 0.0016 0.0002 0.0003 0.0006 0.9229 11. H 0.0005 0.0002 0.0006 0.0059 0.0114 0.0008 0.0005 0.0012 0.9172 12. H 0.0113 0.0001 0.0001 0.0028 0.0015 0.0001 0.0009 0.0016 0.9243 13. C 0.0065 1.0273 0.0120 0.0009 0.0082 0.0068 0.0152 0.0010 0.0002 14. H 0.0000 0.0035 0.0010 0.0001 0.0003 0.0006 0.0016 0.0002 0.0000 15. H 0.0006 0.0059 0.0005 0.0002 0.0005 0.0012 0.0114 0.0008 0.0000 16. H 0.0001 0.0028 0.0113 0.0001 0.0009 0.0016 0.0015 0.0001 0.0000 17. H 0.0048 0.0005 0.0030 0.8838 0.0156 0.0031 0.0039 0.0140 0.0056 18. H 0.0030 0.8838 0.0048 0.0005 0.0039 0.0140 0.0156 0.0031 0.0001 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0010 0.0005 0.0113 0.0065 0.0000 0.0006 0.0001 0.0048 0.0030 2. C 0.0001 0.0002 0.0001 1.0273 0.0035 0.0059 0.0028 0.0005 0.8838 3. C 0.0000 0.0006 0.0001 0.0120 0.0010 0.0005 0.0113 0.0030 0.0048 4. C 0.0035 0.0059 0.0028 0.0009 0.0001 0.0002 0.0001 0.8838 0.0005 5. O 0.0016 0.0114 0.0015 0.0082 0.0003 0.0005 0.0009 0.0156 0.0039 6. O 0.0002 0.0008 0.0001 0.0068 0.0006 0.0012 0.0016 0.0031 0.0140 7. O 0.0003 0.0005 0.0009 0.0152 0.0016 0.0114 0.0015 0.0039 0.0156 8. O 0.0006 0.0012 0.0016 0.0010 0.0002 0.0008 0.0001 0.0140 0.0031 9. C 0.9229 0.9172 0.9243 0.0002 0.0000 0.0000 0.0000 0.0056 0.0001 10. H 0.0000 0.0008 0.0006 0.0000 0.0000 0.0000 0.0000 0.0143 0.0000 11. H 0.0008 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 12. H 0.0006 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 0.0000 13. C 0.0000 0.0000 0.0000 0.0000 0.9229 0.9172 0.9243 0.0001 0.0056 14. H 0.0000 0.0000 0.0000 0.9229 0.0000 0.0008 0.0006 0.0000 0.0143 15. H 0.0000 0.0000 0.0000 0.9172 0.0008 0.0000 0.0007 0.0000 0.0005 16. H 0.0000 0.0000 0.0000 0.9243 0.0006 0.0007 0.0000 0.0000 0.0014 17. H 0.0143 0.0005 0.0014 0.0001 0.0000 0.0000 0.0000 0.0000 0.0006 18. H 0.0000 0.0000 0.0000 0.0056 0.0143 0.0005 0.0014 0.0006 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. C 3.8222 2. C 3.8345 3. C 3.8222 4. C 3.8345 5. O 2.1241 6. O 2.0589 7. O 2.1241 8. O 2.0589 9. C 3.8481 10. H 0.9460 11. H 0.9405 12. H 0.9454 13. C 3.8481 14. H 0.9460 15. H 0.9405 16. H 0.9454 17. H 0.9513 18. H 0.9513 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0000 0.0032 -0.0121 0.8724 -0.0081 0.0002 0.8652 1.3255 -0.0029 2. C 0.0032 0.0000 0.8724 -0.0035 -0.0293 -0.0140 0.6812 0.0050 0.0006 3. C -0.0121 0.8724 0.0000 0.0032 0.8652 1.3255 -0.0081 0.0002 0.0070 4. C 0.8724 -0.0035 0.0032 0.0000 0.6812 0.0050 -0.0293 -0.0140 0.8649 5. O -0.0081 -0.0293 0.8652 0.6812 0.0000 -0.0345 -0.0004 0.0006 -0.0190 6. O 0.0002 -0.0140 1.3255 0.0050 -0.0345 0.0000 0.0006 -0.0000 -0.0001 7. O 0.8652 0.6812 -0.0081 -0.0293 -0.0004 0.0006 0.0000 -0.0345 0.0032 8. O 1.3255 0.0050 0.0002 -0.0140 0.0006 -0.0000 -0.0345 0.0000 -0.0000 9. C -0.0029 0.0006 0.0070 0.8649 -0.0190 -0.0001 0.0032 -0.0000 0.0000 10. H -0.0066 -0.0000 0.0001 -0.0031 -0.0002 -0.0000 0.0002 0.0019 0.7522 11. H -0.0040 -0.0000 -0.0000 0.0107 0.0030 0.0000 0.0002 0.0038 0.7509 12. H 0.0070 -0.0000 0.0000 0.0011 -0.0009 -0.0000 -0.0001 0.0002 0.7534 13. C 0.0070 0.8649 -0.0029 0.0006 0.0032 -0.0000 -0.0190 -0.0001 0.0000 14. H 0.0001 -0.0031 -0.0066 -0.0000 0.0002 0.0019 -0.0002 -0.0000 0.0000 15. H -0.0000 0.0107 -0.0040 -0.0000 0.0002 0.0038 0.0030 0.0000 -0.0000 16. H 0.0000 0.0011 0.0070 -0.0000 -0.0001 0.0002 -0.0009 -0.0000 -0.0000 17. H 0.0048 -0.0014 -0.0067 0.7470 -0.0174 0.0002 -0.0017 -0.0001 -0.0071 18. H -0.0067 0.7470 0.0048 -0.0014 -0.0017 -0.0001 -0.0174 0.0002 0.0001 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C -0.0066 -0.0040 0.0070 0.0070 0.0001 -0.0000 0.0000 0.0048 -0.0067 2. C -0.0000 -0.0000 -0.0000 0.8649 -0.0031 0.0107 0.0011 -0.0014 0.7470 3. C 0.0001 -0.0000 0.0000 -0.0029 -0.0066 -0.0040 0.0070 -0.0067 0.0048 4. C -0.0031 0.0107 0.0011 0.0006 -0.0000 -0.0000 -0.0000 0.7470 -0.0014 5. O -0.0002 0.0030 -0.0009 0.0032 0.0002 0.0002 -0.0001 -0.0174 -0.0017 6. O -0.0000 0.0000 -0.0000 -0.0000 0.0019 0.0038 0.0002 0.0002 -0.0001 7. O 0.0002 0.0002 -0.0001 -0.0190 -0.0002 0.0030 -0.0009 -0.0017 -0.0174 8. O 0.0019 0.0038 0.0002 -0.0001 -0.0000 0.0000 -0.0000 -0.0001 0.0002 9. C 0.7522 0.7509 0.7534 0.0000 0.0000 -0.0000 -0.0000 -0.0071 0.0001 10. H 0.0000 0.0016 -0.0026 0.0000 -0.0000 -0.0000 0.0000 0.0078 -0.0000 11. H 0.0016 0.0000 0.0005 -0.0000 -0.0000 -0.0000 0.0000 -0.0032 -0.0000 12. H -0.0026 0.0005 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0066 -0.0000 13. C 0.0000 -0.0000 -0.0000 0.0000 0.7522 0.7509 0.7534 0.0001 -0.0071 14. H -0.0000 -0.0000 0.0000 0.7522 0.0000 0.0016 -0.0026 -0.0000 0.0078 15. H -0.0000 -0.0000 0.0000 0.7509 0.0016 0.0000 0.0005 -0.0000 -0.0032 16. H 0.0000 0.0000 0.0000 0.7534 -0.0026 0.0005 0.0000 -0.0000 -0.0066 17. H 0.0078 -0.0032 -0.0066 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0017 18. H -0.0000 -0.0000 -0.0000 -0.0071 0.0078 -0.0032 -0.0066 0.0017 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. C 3.0451 2. C 3.1349 3. C 3.0451 4. C 3.1349 5. O 1.4422 6. O 1.2885 7. O 1.4422 8. O 1.2885 9. C 3.1033 10. H 0.7514 11. H 0.7633 12. H 0.7520 13. C 3.1033 14. H 0.7514 15. H 0.7633 16. H 0.7520 17. H 0.7174 18. H 0.7174 MO bond order: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0000 -0.0556 -0.0185 -0.3361 0.1854 -0.0783 0.5172 -1.2122 0.0412 2. C -0.0556 0.0000 0.6325 0.0130 0.0524 -0.0106 -1.7594 -0.1090 0.0097 3. C -0.0185 0.6325 0.0000 0.0281 0.8085 0.9501 -0.1137 -0.0206 -0.0133 4. C -0.3361 0.0130 0.0281 0.0000 -0.0450 -0.0528 -0.0588 -0.0918 0.3809 5. O 0.1854 0.0524 0.8085 -0.0450 0.0000 -0.4048 0.1033 -0.0793 -0.1489 6. O -0.0783 -0.0106 0.9501 -0.0528 -0.4048 0.0000 0.1276 0.0169 0.0180 7. O 0.5172 -1.7594 -0.1137 -0.0588 0.1033 0.1276 0.0000 -0.0295 0.0338 8. O -1.2122 -0.1090 -0.0206 -0.0918 -0.0793 0.0169 -0.0295 0.0000 -0.0064 9. C 0.0412 0.0097 -0.0133 0.3809 -0.1489 0.0180 0.0338 -0.0064 0.0000 10. H -0.0287 -0.0086 -0.0075 0.1157 -0.0018 0.0270 -0.0105 -0.0023 -0.4149 11. H -0.0257 0.0149 0.0067 -0.0612 -0.0279 -0.0103 -0.0161 -0.0290 -0.3205 12. H 0.1801 0.0094 -0.0015 0.0045 0.0429 0.0006 -0.0098 -0.0208 1.3684 13. C 0.0192 0.8432 0.0613 0.0444 -0.0081 -0.0931 0.0685 0.0179 0.0037 14. H 0.0035 -0.0029 0.0202 -0.0033 0.0187 -0.0018 -0.0803 0.0025 0.0097 15. H -0.0188 0.1053 0.0082 0.0019 0.0122 0.0510 0.1781 0.0238 0.0015 16. H 0.0182 -0.0588 -0.0127 -0.0089 0.0122 0.0141 -0.0781 -0.0105 -0.0029 17. H 0.0266 -0.0016 -0.0344 1.3667 -0.1148 0.0615 -0.0726 0.0062 -0.0247 18. H -0.0353 1.1018 0.0824 0.0196 -0.0421 -0.1528 -0.1038 0.0464 0.0084 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C -0.0287 -0.0257 0.1801 0.0192 0.0035 -0.0188 0.0182 0.0266 -0.0353 2. C -0.0086 0.0149 0.0094 0.8432 -0.0029 0.1053 -0.0588 -0.0016 1.1018 3. C -0.0075 0.0067 -0.0015 0.0613 0.0202 0.0082 -0.0127 -0.0344 0.0824 4. C 0.1157 -0.0612 0.0045 0.0444 -0.0033 0.0019 -0.0089 1.3667 0.0196 5. O -0.0018 -0.0279 0.0429 -0.0081 0.0187 0.0122 0.0122 -0.1148 -0.0421 6. O 0.0270 -0.0103 0.0006 -0.0931 -0.0018 0.0510 0.0141 0.0615 -0.1528 7. O -0.0105 -0.0161 -0.0098 0.0685 -0.0803 0.1781 -0.0781 -0.0726 -0.1038 8. O -0.0023 -0.0290 -0.0208 0.0179 0.0025 0.0238 -0.0105 0.0062 0.0464 9. C -0.4149 -0.3205 1.3684 0.0037 0.0097 0.0015 -0.0029 -0.0247 0.0084 10. H 0.0000 -0.0173 -0.0109 0.0005 -0.0041 -0.0007 0.0014 0.1607 -0.0008 11. H -0.0173 0.0000 0.0018 0.0010 -0.0009 -0.0045 0.0022 -0.0292 0.0002 12. H -0.0109 0.0018 0.0000 0.0011 0.0010 0.0017 0.0023 -0.0532 -0.0001 13. C 0.0005 0.0010 0.0011 0.0000 -0.2363 1.7928 0.1188 -0.0001 -0.0252 14. H -0.0041 -0.0009 0.0010 -0.2363 0.0000 0.0095 -0.0264 -0.0012 0.1621 15. H -0.0007 -0.0045 0.0017 1.7928 0.0095 0.0000 0.0105 0.0004 -0.0271 16. H 0.0014 0.0022 0.0023 0.1188 -0.0264 0.0105 0.0000 -0.0014 -0.0528 17. H 0.1607 -0.0292 -0.0532 -0.0001 -0.0012 0.0004 -0.0014 0.0000 0.0213 18. H -0.0008 0.0002 -0.0001 -0.0252 0.1621 -0.0271 -0.0528 0.0213 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. C -0.8178 2. C 0.7758 3. C 2.3757 4. C 1.3169 5. O 0.3628 6. O 0.4623 7. O -1.3043 8. O -1.4979 9. C 0.9440 10. H -0.2029 11. H -0.5158 12. H 1.5174 13. C 2.6096 14. H -0.1299 15. H 2.1458 16. H -0.0727 17. H 1.3101 18. H 1.0019 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 74.05094 1.94906 10 21 0 7 6 4 0.79 2(2) 1.90 74.24143 1.75857 10 22 0 6 8 4 0.15 3(3) 1.90 73.35919 2.64081 10 23 0 5 6 4 1.00 4(4) 1.90 73.97383 2.02617 10 22 0 6 7 4 0.15 5(5) 1.90 73.35919 2.64081 10 23 0 5 6 4 1.00 6(6) 1.90 73.97383 2.02617 10 22 0 6 7 4 0.15 7(7) 1.90 73.35919 2.64081 10 23 0 5 6 4 1.00 8(8) 1.90 73.97383 2.02617 10 22 0 6 7 4 0.15 9(9) 1.90 73.35919 2.64081 10 23 0 5 6 4 1.00 10(1) 1.80 74.82415 1.17585 10 20 0 8 0 4 0.15 11(2) 1.80 74.82415 1.17585 10 20 0 8 0 4 0.15 12(1) 1.70 74.82415 1.17585 10 20 0 8 0 4 0.15 13(2) 1.70 74.82415 1.17585 10 20 0 8 0 4 0.15 14(1) 1.60 74.82415 1.17585 10 20 0 8 0 4 0.15 15(2) 1.60 74.82415 1.17585 10 20 0 8 0 4 0.15 16(1) 1.50 74.82415 1.17585 10 20 0 8 0 4 0.15 17(2) 1.50 74.82415 1.17585 10 20 0 8 0 4 0.15 18(1) 1.70 74.82415 1.17585 10 20 0 8 0 4 0.15 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 19.99420 ( 99.971% of 20) Valence Lewis 54.82995 ( 97.911% of 56) ================== ============================ Total Lewis 74.82415 ( 98.453% of 76) ----------------------------------------------------- Valence non-Lewis 0.99262 ( 1.306% of 76) Rydberg non-Lewis 0.18323 ( 0.241% of 76) ================== ============================ Total non-Lewis 1.17585 ( 1.547% of 76) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98434) BD ( 1) C 1 - C 4 ( 47.65%) 0.6903* C 1 s( 38.80%)p 1.58( 61.13%)d 0.00( 0.07%) 0.0001 0.6219 -0.0358 -0.1325 -0.0135 0.7308 -0.0195 0.2431 -0.0062 -0.0005 -0.0009 0.0134 -0.0215 -0.0055 ( 52.35%) 0.7235* C 4 s( 27.02%)p 2.70( 72.91%)d 0.00( 0.07%) 0.0001 0.5198 -0.0067 0.1503 -0.0176 -0.7855 -0.0060 -0.2987 0.0053 -0.0105 -0.0039 0.0128 -0.0181 -0.0082 2. (1.99189) BD ( 1) C 1 - O 7 ( 29.94%) 0.5472* C 1 s( 27.26%)p 2.66( 72.41%)d 0.01( 0.33%) 0.0001 -0.5220 -0.0092 -0.7987 -0.0196 0.2868 0.0447 0.0357 0.0180 0.0234 0.0013 0.0038 -0.0458 0.0252 ( 70.06%) 0.8370* O 7 s( 32.66%)p 2.06( 67.26%)d 0.00( 0.07%) 0.0001 -0.5715 -0.0032 0.7853 0.0091 -0.2340 0.0087 -0.0314 0.0055 0.0202 0.0058 -0.0032 -0.0118 0.0125 3. (1.99460) BD ( 1) C 1 - O 8 ( 33.29%) 0.5770* C 1 s( 33.36%)p 1.99( 66.46%)d 0.01( 0.18%) -0.0003 0.5753 0.0516 -0.5670 -0.0275 -0.4844 -0.0520 -0.3237 -0.0157 0.0330 0.0190 0.0151 0.0036 -0.0094 ( 66.71%) 0.8168* O 8 s( 42.95%)p 1.33( 56.96%)d 0.00( 0.09%) 0.0000 0.6551 0.0181 0.5624 0.0149 0.4927 0.0106 0.1014 0.0036 0.0257 0.0076 0.0056 0.0038 -0.0119 4. (1.98890) BD ( 2) C 1 - O 8 ( 31.88%) 0.5646* C 1 s( 0.37%)p99.99( 99.10%)d 1.47( 0.54%) -0.0000 0.0603 0.0041 -0.1349 -0.0049 -0.3784 0.0060 0.9103 -0.0300 0.0256 -0.0494 -0.0337 -0.0079 -0.0328 ( 68.12%) 0.8253* O 8 s( 0.47%)p99.99( 99.37%)d 0.34( 0.16%) 0.0000 0.0689 0.0015 -0.0253 0.0017 -0.2607 -0.0017 0.9618 0.0077 -0.0085 0.0273 0.0214 0.0059 0.0170 5. (1.98434) BD ( 1) C 2 - C 3 ( 52.35%) 0.7235* C 2 s( 27.02%)p 2.70( 72.91%)d 0.00( 0.07%) 0.0001 0.5198 -0.0067 -0.1503 0.0176 0.7855 0.0060 -0.2987 0.0053 -0.0105 0.0039 -0.0128 -0.0181 -0.0082 ( 47.65%) 0.6903* C 3 s( 38.80%)p 1.58( 61.13%)d 0.00( 0.07%) 0.0001 0.6219 -0.0358 0.1325 0.0135 -0.7308 0.0195 0.2431 -0.0062 -0.0005 0.0009 -0.0134 -0.0215 -0.0055 6. (1.98182) BD ( 1) C 2 - O 7 ( 30.98%) 0.5566* C 2 s( 18.79%)p 4.31( 80.90%)d 0.02( 0.30%) -0.0002 0.4329 0.0235 -0.6466 0.0014 -0.5324 -0.0397 -0.3252 -0.0111 0.0386 0.0276 0.0172 0.0143 -0.0172 ( 69.02%) 0.8308* O 7 s( 29.00%)p 2.45( 70.93%)d 0.00( 0.07%) -0.0001 0.5385 0.0005 0.5629 0.0074 0.5303 -0.0102 0.3333 -0.0008 0.0145 0.0078 0.0169 -0.0106 -0.0071 7. (1.98005) BD ( 1) C 2 - C 13 ( 52.29%) 0.7231* C 2 s( 30.80%)p 2.25( 69.17%)d 0.00( 0.04%) -0.0001 0.5547 0.0171 0.7387 -0.0161 -0.3097 -0.0102 -0.2226 0.0100 -0.0108 -0.0098 0.0023 0.0097 -0.0071 ( 47.71%) 0.6907* C 13 s( 28.34%)p 2.53( 71.61%)d 0.00( 0.05%) 0.0005 0.5320 0.0197 -0.7595 -0.0153 0.3053 -0.0062 0.2137 0.0105 -0.0123 -0.0093 0.0036 0.0127 -0.0088 8. (1.96330) BD ( 1) C 2 - H 18 ( 61.97%) 0.7872* C 2 s( 23.43%)p 3.27( 76.53%)d 0.00( 0.04%) -0.0002 0.4836 -0.0195 -0.1052 0.0134 -0.0101 -0.0145 0.8682 -0.0017 -0.0018 -0.0083 0.0042 -0.0011 0.0177 ( 38.03%) 0.6167* H 18 s( 99.89%)p 0.00( 0.11%) 0.9994 -0.0062 0.0015 0.0021 -0.0333 9. (1.99189) BD ( 1) C 3 - O 5 ( 29.94%) 0.5472* C 3 s( 27.26%)p 2.66( 72.41%)d 0.01( 0.33%) -0.0001 0.5220 0.0092 -0.7987 -0.0196 0.2868 0.0447 -0.0356 -0.0180 -0.0234 0.0013 0.0038 0.0458 -0.0252 ( 70.06%) 0.8370* O 5 s( 32.66%)p 2.06( 67.26%)d 0.00( 0.07%) -0.0001 0.5715 0.0032 0.7853 0.0091 -0.2341 0.0087 0.0313 -0.0055 -0.0202 0.0058 -0.0032 0.0118 -0.0125 10. (1.99460) BD ( 1) C 3 - O 6 ( 33.29%) 0.5770* C 3 s( 33.36%)p 1.99( 66.46%)d 0.01( 0.18%) -0.0003 0.5753 0.0516 0.5670 0.0275 0.4843 0.0520 -0.3238 -0.0157 0.0330 -0.0190 -0.0151 0.0036 -0.0094 ( 66.71%) 0.8168* O 6 s( 42.95%)p 1.33( 56.96%)d 0.00( 0.09%) 0.0000 0.6551 0.0181 -0.5624 -0.0149 -0.4927 -0.0106 0.1014 0.0036 0.0257 -0.0076 -0.0056 0.0038 -0.0119 11. (1.98890) BD ( 2) C 3 - O 6 ( 31.88%) 0.5646* C 3 s( 0.37%)p99.99( 99.10%)d 1.47( 0.54%) -0.0000 0.0603 0.0041 0.1351 0.0049 0.3784 -0.0060 0.9102 -0.0300 0.0256 0.0494 0.0337 -0.0079 -0.0328 ( 68.12%) 0.8253* O 6 s( 0.47%)p99.99( 99.37%)d 0.34( 0.16%) 0.0000 0.0689 0.0015 0.0253 -0.0017 0.2607 0.0017 0.9618 0.0077 -0.0085 -0.0273 -0.0214 0.0059 0.0170 12. (1.98182) BD ( 1) C 4 - O 5 ( 30.98%) 0.5566* C 4 s( 18.79%)p 4.31( 80.90%)d 0.02( 0.30%) 0.0002 -0.4329 -0.0235 -0.6466 0.0014 -0.5324 -0.0397 0.3251 0.0111 -0.0386 0.0275 0.0172 -0.0143 0.0172 ( 69.02%) 0.8308* O 5 s( 29.00%)p 2.45( 70.93%)d 0.00( 0.07%) 0.0001 -0.5385 -0.0005 0.5629 0.0073 0.5303 -0.0102 -0.3332 0.0008 -0.0145 0.0078 0.0169 0.0106 0.0071 13. (1.98005) BD ( 1) C 4 - C 9 ( 52.29%) 0.7231* C 4 s( 30.80%)p 2.25( 69.17%)d 0.00( 0.04%) -0.0001 0.5547 0.0171 -0.7387 0.0161 0.3097 0.0102 -0.2226 0.0100 -0.0108 0.0098 -0.0023 0.0097 -0.0071 ( 47.71%) 0.6907* C 9 s( 28.34%)p 2.53( 71.61%)d 0.00( 0.05%) 0.0005 0.5320 0.0197 0.7595 0.0153 -0.3053 0.0062 0.2138 0.0105 -0.0123 0.0093 -0.0036 0.0127 -0.0088 14. (1.96329) BD ( 1) C 4 - H 17 ( 61.97%) 0.7872* C 4 s( 23.43%)p 3.27( 76.53%)d 0.00( 0.04%) -0.0002 0.4836 -0.0195 0.1051 -0.0134 0.0101 0.0145 0.8682 -0.0017 -0.0018 0.0083 -0.0042 -0.0011 0.0177 ( 38.03%) 0.6167* H 17 s( 99.89%)p 0.00( 0.11%) 0.9994 -0.0062 -0.0015 -0.0021 -0.0333 15. (1.98629) BD ( 1) C 9 - H 10 ( 62.12%) 0.7882* C 9 s( 23.87%)p 3.19( 76.10%)d 0.00( 0.03%) -0.0000 -0.4885 0.0067 0.0881 0.0185 -0.0234 -0.0103 0.8673 -0.0063 -0.0002 -0.0002 -0.0006 -0.0004 -0.0161 ( 37.88%) 0.6155* H 10 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0022 -0.0043 0.0011 -0.0309 16. (1.97905) BD ( 1) C 9 - H 11 ( 62.31%) 0.7894* C 9 s( 23.84%)p 3.19( 76.13%)d 0.00( 0.03%) -0.0000 0.4882 -0.0054 -0.6348 -0.0122 -0.5016 0.0126 0.3262 -0.0095 0.0112 -0.0079 -0.0084 -0.0009 -0.0034 ( 37.69%) 0.6139* H 11 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0004 0.0239 0.0188 -0.0094 17. (1.98476) BD ( 1) C 9 - H 12 ( 61.97%) 0.7872* C 9 s( 23.96%)p 3.17( 76.01%)d 0.00( 0.03%) 0.0000 0.4895 -0.0035 -0.1038 -0.0141 0.8087 -0.0055 0.3082 -0.0111 0.0002 -0.0008 0.0110 -0.0115 -0.0043 ( 38.03%) 0.6167* H 12 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0011 0.0042 -0.0293 -0.0095 18. (1.98629) BD ( 1) C 13 - H 14 ( 62.12%) 0.7882* C 13 s( 23.87%)p 3.19( 76.10%)d 0.00( 0.03%) -0.0000 -0.4885 0.0067 -0.0882 -0.0185 0.0234 0.0103 0.8673 -0.0063 -0.0002 0.0002 0.0006 -0.0004 -0.0161 ( 37.88%) 0.6155* H 14 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0022 0.0043 -0.0011 -0.0309 19. (1.97905) BD ( 1) C 13 - H 15 ( 62.31%) 0.7894* C 13 s( 23.84%)p 3.19( 76.13%)d 0.00( 0.03%) -0.0000 0.4882 -0.0054 0.6347 0.0122 0.5015 -0.0126 0.3263 -0.0095 0.0112 0.0079 0.0084 -0.0009 -0.0034 ( 37.69%) 0.6139* H 15 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0004 -0.0239 -0.0188 -0.0094 20. (1.98476) BD ( 1) C 13 - H 16 ( 61.97%) 0.7872* C 13 s( 23.96%)p 3.17( 76.01%)d 0.00( 0.03%) -0.0000 -0.4895 0.0035 -0.1038 -0.0141 0.8087 -0.0055 -0.3082 0.0111 -0.0002 -0.0008 0.0110 0.0115 0.0043 ( 38.03%) 0.6167* H 16 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0011 0.0042 -0.0293 0.0095 21. (1.99925) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0001 -0.0000 -0.0003 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 22. (1.99901) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99925) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0001 0.0000 0.0003 0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 24. (1.99901) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 25. (1.99972) CR ( 1) O 5 s(100.00%) 1.0000 0.0002 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 26. (1.99978) CR ( 1) O 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0003 -0.0000 0.0002 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 27. (1.99972) CR ( 1) O 7 s(100.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 28. (1.99978) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0003 0.0000 -0.0002 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 29. (1.99935) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 -0.0000 -0.0004 -0.0000 0.0001 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 30. (1.99935) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 -0.0000 0.0004 0.0000 -0.0001 0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 31. (1.95793) LP ( 1) O 5 s( 38.20%)p 1.62( 61.75%)d 0.00( 0.04%) -0.0002 0.6181 0.0017 -0.2300 0.0024 0.7003 -0.0017 -0.2724 0.0006 0.0101 -0.0048 0.0106 0.0136 0.0050 32. (1.80411) LP ( 2) O 5 s( 0.10%)p99.99( 99.83%)d 0.67( 0.07%) 0.0001 0.0321 -0.0034 -0.1114 0.0023 -0.4157 0.0023 -0.9017 -0.0006 -0.0022 -0.0124 0.0158 -0.0105 -0.0136 33. (1.97612) LP ( 1) O 6 s( 56.55%)p 0.77( 43.43%)d 0.00( 0.02%) -0.0005 0.7519 -0.0104 0.4713 -0.0036 0.4235 -0.0005 -0.1810 0.0001 -0.0095 0.0045 0.0046 -0.0014 0.0063 34. (1.84184) LP ( 2) O 6 s( 0.03%)p99.99( 99.86%)d 2.90( 0.10%) -0.0001 0.0186 0.0002 0.6779 -0.0078 -0.7132 0.0071 0.1741 -0.0020 0.0028 0.0018 -0.0102 -0.0299 0.0020 35. (1.95793) LP ( 1) O 7 s( 38.20%)p 1.62( 61.75%)d 0.00( 0.04%) -0.0002 0.6181 0.0017 0.2300 -0.0024 -0.7002 0.0017 -0.2725 0.0006 0.0101 0.0048 -0.0106 0.0136 0.0050 36. (1.80411) LP ( 2) O 7 s( 0.10%)p99.99( 99.82%)d 0.67( 0.07%) 0.0001 0.0322 -0.0034 0.1113 -0.0023 0.4159 -0.0023 -0.9016 -0.0006 -0.0022 0.0124 -0.0158 -0.0105 -0.0136 37. (1.97612) LP ( 1) O 8 s( 56.55%)p 0.77( 43.43%)d 0.00( 0.02%) -0.0005 0.7519 -0.0104 -0.4714 0.0036 -0.4235 0.0005 -0.1810 0.0001 -0.0095 -0.0044 -0.0046 -0.0014 0.0063 38. (1.84184) LP ( 2) O 8 s( 0.03%)p99.99( 99.86%)d 2.90( 0.10%) -0.0001 0.0186 0.0002 -0.6779 0.0078 0.7132 -0.0071 0.1741 -0.0020 0.0028 -0.0018 0.0102 -0.0299 0.0020 39. (0.02004) RY*( 1) C 1 s( 20.89%)p 3.78( 78.85%)d 0.01( 0.26%) -0.0000 -0.0603 0.4530 0.0235 -0.5661 0.0430 -0.6322 0.0154 -0.2564 -0.0300 -0.0301 -0.0126 -0.0139 0.0207 40. (0.01207) RY*( 2) C 1 s( 0.13%)p99.99( 50.22%)d99.99( 49.64%) 0.0000 0.0328 0.0156 0.0494 -0.5289 -0.0326 0.4564 -0.0140 0.1024 0.0379 -0.1058 0.1796 -0.6670 0.0814 41. (0.00665) RY*( 3) C 1 s( 0.30%)p 7.07( 2.15%)d99.99( 97.54%) 0.0000 0.0005 0.0552 -0.0003 0.0629 -0.0246 -0.0696 0.0652 0.0886 -0.3279 0.8510 0.2103 -0.1456 0.2799 42. (0.00389) RY*( 4) C 1 s( 0.12%)p99.99( 42.90%)d99.99( 56.97%) -0.0000 0.0169 0.0307 -0.0235 -0.4418 0.0063 0.4677 -0.0043 -0.1206 -0.4335 0.1253 -0.2758 0.5124 -0.1656 43. (0.00329) RY*( 5) C 1 s( 45.35%)p 0.75( 33.95%)d 0.46( 20.71%) -0.0000 0.0056 0.6734 0.0198 0.2811 0.0446 0.3557 -0.0045 -0.3627 0.3446 0.2020 -0.1485 -0.0885 -0.1328 44. (0.00237) RY*( 6) C 1 s( 5.10%)p 9.55( 48.68%)d 9.06( 46.22%) -0.0000 0.0054 0.2257 0.0209 -0.2294 0.0129 0.0665 0.0328 0.6543 0.5035 0.1228 0.1439 0.3967 0.1246 45. (0.00083) RY*( 7) C 1 s( 26.92%)p 0.59( 15.89%)d 2.12( 57.19%) -0.0000 0.0147 0.5186 -0.0208 0.2538 0.0079 0.0651 0.0171 0.2992 -0.5536 -0.4029 0.2927 0.0269 0.1294 46. (0.00020) RY*( 8) C 1 s( 1.25%)p22.39( 27.98%)d56.62( 70.77%) -0.0000 0.0035 0.1117 -0.0029 0.0525 0.0060 -0.1623 -0.0122 0.5005 -0.1450 0.1067 -0.6342 -0.3197 -0.4134 47. (0.00004) RY*( 9) C 1 s( 0.15%)p 1.70( 0.26%)d99.99( 99.59%) 48. (0.00408) RY*( 1) C 2 s( 9.95%)p 7.15( 71.13%)d 1.90( 18.91%) -0.0000 -0.0130 0.3152 -0.0013 -0.6320 0.0415 -0.5565 0.0173 -0.0168 -0.1286 0.1376 -0.0579 0.3872 -0.0192 49. (0.00273) RY*( 2) C 2 s( 4.40%)p20.32( 89.44%)d 1.40( 6.16%) 0.0000 0.0192 0.2089 -0.0265 -0.4931 -0.0065 0.7148 0.0146 0.3734 0.0739 -0.0823 -0.0662 0.1040 -0.1848 50. (0.00204) RY*( 3) C 2 s( 12.53%)p 1.93( 24.19%)d 5.05( 63.28%) -0.0000 -0.0141 0.3537 0.0163 0.4364 0.0126 -0.1466 0.0231 0.1702 0.3170 -0.0383 -0.3788 0.2524 -0.5689 51. (0.00156) RY*( 4) C 2 s( 5.61%)p 9.68( 54.37%)d 7.13( 40.01%) -0.0000 0.0071 0.2368 -0.0017 -0.1097 0.0098 0.1403 -0.0020 -0.7155 0.2558 -0.5614 -0.0852 0.0738 0.0826 52. (0.00124) RY*( 5) C 2 s( 4.23%)p 2.74( 11.61%)d19.87( 84.16%) 0.0000 -0.0055 0.2057 -0.0141 -0.1694 -0.0118 -0.2515 0.0059 0.1542 -0.2074 -0.3765 -0.0098 -0.7497 -0.3077 53. (0.00082) RY*( 6) C 2 s( 12.99%)p 1.08( 14.04%)d 5.62( 72.97%) 0.0000 0.0071 0.3604 -0.0228 0.2343 -0.0252 0.2258 0.0002 -0.1826 -0.7839 0.1050 -0.3051 0.0690 0.0795 54. (0.00057) RY*( 7) C 2 s( 35.51%)p 0.15( 5.15%)d 1.67( 59.34%) -0.0000 -0.0059 0.5959 0.0258 0.0697 0.0231 0.0981 0.0225 -0.1880 0.2502 0.5215 0.4233 -0.2790 0.0434 55. (0.00019) RY*( 8) C 2 s( 0.33%)p 9.89( 3.25%)d99.99( 96.42%) -0.0000 -0.0049 0.0571 -0.0077 0.1671 0.0132 -0.0027 -0.0002 0.0660 -0.2776 -0.3319 0.7541 0.3474 -0.2959 56. (0.00014) RY*( 9) C 2 s( 14.40%)p 1.90( 27.30%)d 4.05( 58.30%) 0.0000 -0.0025 0.3795 -0.0100 0.1946 0.0036 -0.1117 -0.0118 0.4716 0.1147 -0.3490 0.0065 0.0647 0.6662 57. (0.02004) RY*( 1) C 3 s( 20.89%)p 3.78( 78.85%)d 0.01( 0.26%) -0.0000 -0.0603 0.4530 -0.0235 0.5661 -0.0430 0.6322 0.0154 -0.2564 -0.0300 0.0300 0.0126 -0.0140 0.0207 58. (0.01207) RY*( 2) C 3 s( 0.13%)p99.99( 50.23%)d99.99( 49.64%) 0.0000 0.0328 0.0156 -0.0494 0.5289 0.0326 -0.4565 -0.0140 0.1023 0.0379 0.1059 -0.1796 -0.6670 0.0814 59. (0.00665) RY*( 3) C 3 s( 0.30%)p 7.08( 2.15%)d99.99( 97.55%) 0.0000 0.0005 0.0551 0.0003 -0.0629 0.0246 0.0696 0.0652 0.0886 -0.3278 -0.8510 -0.2102 -0.1457 0.2801 60. (0.00389) RY*( 4) C 3 s( 0.12%)p99.99( 42.90%)d99.99( 56.97%) -0.0000 0.0169 0.0306 0.0235 0.4418 -0.0063 -0.4676 -0.0043 -0.1206 -0.4335 -0.1253 0.2759 0.5124 -0.1656 61. (0.00329) RY*( 5) C 3 s( 45.35%)p 0.75( 33.95%)d 0.46( 20.70%) -0.0000 0.0056 0.6734 -0.0198 -0.2811 -0.0446 -0.3557 -0.0045 -0.3626 0.3446 -0.2021 0.1485 -0.0884 -0.1327 62. (0.00237) RY*( 6) C 3 s( 5.10%)p 9.56( 48.69%)d 9.07( 46.22%) -0.0000 0.0054 0.2257 -0.0209 0.2294 -0.0129 -0.0665 0.0328 0.6543 0.5035 -0.1228 -0.1440 0.3967 0.1247 63. (0.00083) RY*( 7) C 3 s( 26.92%)p 0.59( 15.89%)d 2.12( 57.19%) -0.0000 0.0147 0.5186 0.0208 -0.2537 -0.0079 -0.0650 0.0171 0.2992 -0.5536 0.4028 -0.2927 0.0269 0.1293 64. (0.00020) RY*( 8) C 3 s( 1.25%)p22.38( 27.98%)d56.61( 70.77%) -0.0000 0.0035 0.1118 0.0029 -0.0525 -0.0060 0.1623 -0.0122 0.5005 -0.1449 -0.1068 0.6342 -0.3197 -0.4134 65. (0.00004) RY*( 9) C 3 s( 0.15%)p 1.70( 0.26%)d99.99( 99.59%) 66. (0.00408) RY*( 1) C 4 s( 9.95%)p 7.15( 71.14%)d 1.90( 18.91%) -0.0000 -0.0130 0.3152 0.0013 0.6320 -0.0415 0.5565 0.0173 -0.0169 -0.1286 -0.1376 0.0578 0.3871 -0.0191 67. (0.00273) RY*( 2) C 4 s( 4.41%)p20.29( 89.43%)d 1.40( 6.16%) 0.0000 0.0192 0.2091 0.0265 0.4931 0.0065 -0.7148 0.0146 0.3732 0.0739 0.0824 0.0662 0.1041 -0.1848 68. (0.00204) RY*( 3) C 4 s( 12.53%)p 1.93( 24.20%)d 5.05( 63.28%) -0.0000 -0.0141 0.3537 -0.0164 -0.4365 -0.0126 0.1467 0.0231 0.1702 0.3169 0.0383 0.3788 0.2525 -0.5689 69. (0.00156) RY*( 4) C 4 s( 5.61%)p 9.69( 54.38%)d 7.13( 40.01%) -0.0000 0.0071 0.2368 0.0017 0.1096 -0.0098 -0.1402 -0.0021 -0.7155 0.2557 0.5614 0.0853 0.0739 0.0827 70. (0.00124) RY*( 5) C 4 s( 4.24%)p 2.74( 11.60%)d19.86( 84.16%) 0.0000 -0.0055 0.2058 0.0141 0.1694 0.0118 0.2514 0.0059 0.1541 -0.2073 0.3766 0.0099 -0.7497 -0.3076 71. (0.00082) RY*( 6) C 4 s( 12.99%)p 1.08( 14.03%)d 5.62( 72.98%) 0.0000 0.0071 0.3603 0.0228 -0.2343 0.0252 -0.2257 0.0002 -0.1826 -0.7840 -0.1051 0.3050 0.0690 0.0795 72. (0.00057) RY*( 7) C 4 s( 35.51%)p 0.15( 5.15%)d 1.67( 59.33%) -0.0000 -0.0059 0.5959 -0.0258 -0.0698 -0.0231 -0.0981 0.0225 -0.1880 0.2503 -0.5214 -0.4233 -0.2789 0.0434 73. (0.00019) RY*( 8) C 4 s( 0.33%)p 9.89( 3.25%)d99.99( 96.42%) -0.0000 -0.0049 0.0572 0.0077 -0.1671 -0.0132 0.0027 -0.0002 0.0661 -0.2775 0.3320 -0.7541 0.3474 -0.2958 74. (0.00014) RY*( 9) C 4 s( 14.40%)p 1.90( 27.30%)d 4.05( 58.31%) 0.0000 -0.0025 0.3794 0.0100 -0.1945 -0.0036 0.1117 -0.0118 0.4716 0.1147 0.3489 -0.0064 0.0647 0.6663 75. (0.00284) RY*( 1) O 5 s( 9.52%)p 8.90( 84.65%)d 0.61( 5.83%) -0.0000 -0.0109 0.3083 0.0003 -0.3830 0.0055 0.7583 -0.0029 -0.3532 0.0784 -0.0489 0.0527 0.2053 -0.0700 76. (0.00247) RY*( 2) O 5 s( 12.81%)p 6.68( 85.55%)d 0.13( 1.64%) -0.0000 0.0032 0.3579 0.0006 -0.3244 -0.0030 -0.6056 -0.0001 -0.6193 0.0277 0.0476 0.0433 -0.0175 -0.1058 77. (0.00124) RY*( 3) O 5 s( 66.34%)p 0.45( 29.73%)d 0.06( 3.92%) -0.0000 -0.0003 0.8145 0.0057 0.0009 -0.0040 -0.0888 -0.0039 0.5379 0.1334 -0.1024 -0.0785 0.0006 0.0692 78. (0.00069) RY*( 4) O 5 s( 4.75%)p17.04( 81.02%)d 2.99( 14.23%) -0.0000 -0.0050 0.2180 0.0013 0.7895 0.0023 0.1344 0.0022 -0.4109 0.3116 -0.0932 -0.0420 -0.1863 0.0062 79. (0.00015) RY*( 5) O 5 s( 0.13%)p14.22( 1.89%)d99.99( 97.97%) 0.0000 0.0010 0.0365 -0.0030 0.0169 0.0011 0.0537 -0.0002 0.1255 0.2830 0.8106 0.2345 -0.1223 -0.4155 80. (0.00004) RY*( 6) O 5 s( 6.34%)p 1.29( 8.17%)d13.49( 85.49%) 81. (0.00004) RY*( 7) O 5 s( 0.06%)p99.99( 7.75%)d99.99( 92.19%) 82. (0.00001) RY*( 8) O 5 s( 0.04%)p16.65( 0.71%)d99.99( 99.25%) 83. (0.00002) RY*( 9) O 5 s( 0.03%)p22.82( 0.76%)d99.99( 99.21%) 84. (0.00197) RY*( 1) O 6 s( 0.80%)p99.99( 98.25%)d 1.19( 0.95%) 0.0000 0.0032 0.0893 0.0057 0.6866 -0.0048 -0.6775 0.0015 0.2279 -0.0152 0.0131 -0.0251 -0.0918 0.0052 85. (0.00063) RY*( 2) O 6 s( 0.78%)p99.99( 97.43%)d 2.30( 1.79%) -0.0000 -0.0001 0.0883 0.0003 0.0242 -0.0029 0.3449 -0.0107 0.9244 -0.0673 -0.1127 0.0247 0.0054 0.0053 86. (0.00043) RY*( 3) O 6 s( 96.75%)p 0.03( 2.46%)d 0.01( 0.79%) -0.0000 -0.0050 0.9836 0.0145 -0.1292 0.0126 -0.0309 -0.0040 -0.0810 -0.0738 0.0295 0.0049 0.0316 -0.0235 87. (0.00013) RY*( 4) O 6 s( 0.58%)p99.99( 94.44%)d 8.50( 4.97%) 0.0000 0.0159 0.0748 -0.0131 0.6880 -0.0093 0.6313 0.0046 -0.2687 -0.1967 0.0580 0.0373 -0.0751 0.0252 88. (0.00004) RY*( 5) O 6 s( 0.89%)p 4.97( 4.45%)d99.99( 94.66%) 89. (0.00000) RY*( 6) O 6 s( 0.02%)p87.32( 1.81%)d99.99( 98.17%) 90. (0.00000) RY*( 7) O 6 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 91. (0.00001) RY*( 8) O 6 s( 0.08%)p16.47( 1.26%)d99.99( 98.67%) 92. (0.00000) RY*( 9) O 6 s( 0.08%)p 0.69( 0.06%)d99.99( 99.86%) 93. (0.00284) RY*( 1) O 7 s( 9.51%)p 8.90( 84.66%)d 0.61( 5.83%) 0.0000 -0.0109 0.3082 -0.0003 0.3829 -0.0055 -0.7585 -0.0029 -0.3530 0.0784 0.0489 -0.0527 0.2053 -0.0699 94. (0.00247) RY*( 2) O 7 s( 12.82%)p 6.67( 85.54%)d 0.13( 1.64%) -0.0000 0.0032 0.3580 -0.0006 0.3245 0.0030 0.6054 -0.0001 -0.6194 0.0278 -0.0475 -0.0433 -0.0174 -0.1059 95. (0.00124) RY*( 3) O 7 s( 66.34%)p 0.45( 29.73%)d 0.06( 3.92%) 0.0000 -0.0003 0.8145 -0.0057 -0.0010 0.0040 0.0888 -0.0039 0.5379 0.1334 0.1024 0.0785 0.0006 0.0692 96. (0.00069) RY*( 4) O 7 s( 4.75%)p17.05( 81.02%)d 3.00( 14.23%) 0.0000 -0.0050 0.2179 -0.0013 -0.7895 -0.0023 -0.1344 0.0022 -0.4109 0.3116 0.0932 0.0420 -0.1863 0.0062 97. (0.00015) RY*( 5) O 7 s( 0.13%)p14.22( 1.89%)d99.99( 97.97%) 0.0000 0.0010 0.0365 0.0030 -0.0169 -0.0011 -0.0537 -0.0002 0.1255 0.2831 -0.8106 -0.2345 -0.1224 -0.4155 98. (0.00004) RY*( 6) O 7 s( 6.34%)p 1.29( 8.17%)d13.49( 85.49%) 99. (0.00004) RY*( 7) O 7 s( 0.06%)p99.99( 7.75%)d99.99( 92.19%) 100. (0.00001) RY*( 8) O 7 s( 0.04%)p16.63( 0.71%)d99.99( 99.25%) 101. (0.00002) RY*( 9) O 7 s( 0.03%)p22.78( 0.76%)d99.99( 99.21%) 102. (0.00197) RY*( 1) O 8 s( 0.80%)p99.99( 98.25%)d 1.19( 0.95%) 0.0000 0.0032 0.0894 -0.0057 -0.6866 0.0048 0.6775 0.0015 0.2280 -0.0152 -0.0130 0.0251 -0.0918 0.0052 103. (0.00063) RY*( 2) O 8 s( 0.78%)p99.99( 97.43%)d 2.30( 1.79%) -0.0000 -0.0001 0.0883 -0.0003 -0.0241 0.0029 -0.3449 -0.0107 0.9245 -0.0673 0.1127 -0.0247 0.0054 0.0053 104. (0.00043) RY*( 3) O 8 s( 96.75%)p 0.03( 2.46%)d 0.01( 0.79%) 0.0000 -0.0050 0.9836 -0.0145 0.1292 -0.0126 0.0309 -0.0040 -0.0810 -0.0738 -0.0295 -0.0049 0.0316 -0.0235 105. (0.00013) RY*( 4) O 8 s( 0.58%)p99.99( 94.44%)d 8.51( 4.98%) -0.0000 0.0159 0.0748 0.0131 -0.6880 0.0093 -0.6313 0.0046 -0.2686 -0.1968 -0.0580 -0.0373 -0.0751 0.0252 106. (0.00004) RY*( 5) O 8 s( 0.89%)p 4.98( 4.45%)d99.99( 94.66%) 107. (0.00000) RY*( 6) O 8 s( 0.02%)p87.24( 1.81%)d99.99( 98.17%) 108. (0.00000) RY*( 7) O 8 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 109. (0.00001) RY*( 8) O 8 s( 0.08%)p16.47( 1.26%)d99.99( 98.67%) 110. (0.00000) RY*( 9) O 8 s( 0.08%)p 0.69( 0.06%)d99.99( 99.86%) 111. (0.00443) RY*( 1) C 9 s( 2.88%)p32.46( 93.35%)d 1.31( 3.78%) -0.0000 0.0093 0.1693 -0.0002 0.0151 -0.0140 -0.8632 -0.0117 -0.4334 -0.0992 -0.1228 0.0250 -0.0741 -0.0821 112. (0.00298) RY*( 2) C 9 s( 1.93%)p48.76( 93.87%)d 2.18( 4.21%) 0.0000 0.0021 0.1387 -0.0035 0.5822 0.0069 0.3967 -0.0140 -0.6649 0.0387 -0.1461 0.0667 0.0432 -0.1136 113. (0.00066) RY*( 3) C 9 s( 26.17%)p 2.61( 68.28%)d 0.21( 5.55%) 0.0000 0.0101 0.5115 -0.0314 0.6244 0.0133 -0.1926 -0.0043 0.5046 0.1324 0.0933 -0.0692 0.0973 0.1225 114. (0.00015) RY*( 4) C 9 s( 46.71%)p 0.62( 29.00%)d 0.52( 24.29%) -0.0000 -0.0104 0.6834 0.0101 -0.4900 0.0028 0.1596 0.0006 -0.1561 0.4482 -0.1456 -0.1186 0.0306 0.0764 115. (0.00012) RY*( 5) C 9 s( 1.79%)p 4.40( 7.88%)d50.45( 90.33%) -0.0000 -0.0001 0.1338 0.0019 0.0113 -0.0066 0.0821 -0.0071 0.2680 -0.1198 -0.5536 0.2849 -0.5592 -0.4342 116. (0.00006) RY*( 6) C 9 s( 14.72%)p 0.26( 3.88%)d 5.53( 81.40%) 117. (0.00001) RY*( 7) C 9 s( 0.31%)p 1.75( 0.53%)d99.99( 99.16%) 118. (0.00001) RY*( 8) C 9 s( 5.46%)p 0.52( 2.86%)d16.80( 91.68%) 119. (0.00001) RY*( 9) C 9 s( 0.03%)p17.16( 0.49%)d99.99( 99.48%) 120. (0.00215) RY*( 1) H 10 s( 99.01%)p 0.01( 0.99%) 0.0049 0.9950 -0.0556 -0.0064 -0.0822 121. (0.00020) RY*( 2) H 10 s( 0.05%)p99.99( 99.95%) 0.0023 0.0224 0.4542 0.8843 -0.1056 122. (0.00013) RY*( 3) H 10 s( 0.01%)p99.99( 99.99%) 0.0101 0.0028 0.7705 -0.4498 -0.4516 123. (0.00004) RY*( 4) H 10 s( 1.03%)p96.47( 98.97%) 124. (0.00151) RY*( 1) H 11 s( 97.81%)p 0.02( 2.19%) 0.0046 0.9890 -0.0773 -0.1263 -0.0045 125. (0.00021) RY*( 2) H 11 s( 0.41%)p99.99( 99.59%) 0.0001 0.0639 -0.0761 0.5163 0.8507 126. (0.00015) RY*( 3) H 11 s( 0.17%)p99.99( 99.83%) -0.0038 0.0413 -0.5602 0.6826 -0.4675 127. (0.00004) RY*( 4) H 11 s( 1.72%)p57.26( 98.28%) 128. (0.00152) RY*( 1) H 12 s( 98.09%)p 0.02( 1.91%) 0.0050 0.9904 -0.0725 0.1071 0.0489 129. (0.00019) RY*( 2) H 12 s( 0.06%)p99.99( 99.94%) 0.0027 0.0242 0.3868 0.4137 -0.8238 130. (0.00015) RY*( 3) H 12 s( 0.02%)p99.99( 99.98%) 0.0083 0.0100 0.8284 0.2359 0.5079 131. (0.00003) RY*( 4) H 12 s( 1.93%)p50.77( 98.07%) 132. (0.00443) RY*( 1) C 13 s( 2.88%)p32.46( 93.35%)d 1.31( 3.78%) -0.0000 0.0093 0.1693 0.0002 -0.0151 0.0140 0.8632 -0.0117 -0.4333 -0.0992 0.1228 -0.0250 -0.0741 -0.0820 133. (0.00298) RY*( 2) C 13 s( 1.93%)p48.76( 93.87%)d 2.19( 4.21%) 0.0000 0.0021 0.1387 0.0035 -0.5821 -0.0069 -0.3966 -0.0140 -0.6650 0.0387 0.1461 -0.0667 0.0431 -0.1136 134. (0.00066) RY*( 3) C 13 s( 26.17%)p 2.61( 68.28%)d 0.21( 5.55%) 0.0000 0.0101 0.5115 0.0314 -0.6245 -0.0133 0.1925 -0.0043 0.5046 0.1324 -0.0933 0.0692 0.0973 0.1225 135. (0.00015) RY*( 4) C 13 s( 46.72%)p 0.62( 29.00%)d 0.52( 24.29%) -0.0000 -0.0104 0.6834 -0.0101 0.4900 -0.0028 -0.1596 0.0006 -0.1560 0.4481 0.1458 0.1185 0.0304 0.0763 136. (0.00012) RY*( 5) C 13 s( 1.79%)p 4.41( 7.88%)d50.59( 90.33%) -0.0000 -0.0001 0.1336 -0.0019 -0.0115 0.0066 -0.0821 -0.0071 0.2681 -0.1200 0.5535 -0.2849 -0.5593 -0.4342 137. (0.00006) RY*( 6) C 13 s( 14.72%)p 0.26( 3.88%)d 5.53( 81.40%) 138. (0.00001) RY*( 7) C 13 s( 0.31%)p 1.74( 0.53%)d99.99( 99.16%) 139. (0.00001) RY*( 8) C 13 s( 5.46%)p 0.52( 2.86%)d16.80( 91.68%) 140. (0.00001) RY*( 9) C 13 s( 0.03%)p17.26( 0.49%)d99.99( 99.48%) 141. (0.00215) RY*( 1) H 14 s( 99.01%)p 0.01( 0.99%) 0.0049 0.9950 0.0556 0.0064 -0.0822 142. (0.00020) RY*( 2) H 14 s( 0.05%)p99.99( 99.95%) 0.0023 0.0224 -0.4542 -0.8843 -0.1057 143. (0.00013) RY*( 3) H 14 s( 0.01%)p99.99( 99.99%) 0.0101 0.0028 -0.7705 0.4498 -0.4517 144. (0.00004) RY*( 4) H 14 s( 1.03%)p96.49( 98.97%) 145. (0.00151) RY*( 1) H 15 s( 97.81%)p 0.02( 2.19%) 0.0046 0.9890 0.0773 0.1263 -0.0045 146. (0.00021) RY*( 2) H 15 s( 0.41%)p99.99( 99.59%) 0.0001 0.0638 0.0760 -0.5163 0.8506 147. (0.00015) RY*( 3) H 15 s( 0.17%)p99.99( 99.83%) -0.0038 0.0413 0.5602 -0.6826 -0.4674 148. (0.00004) RY*( 4) H 15 s( 1.72%)p57.25( 98.28%) 149. (0.00152) RY*( 1) H 16 s( 98.09%)p 0.02( 1.91%) 0.0050 0.9904 0.0725 -0.1071 0.0489 150. (0.00019) RY*( 2) H 16 s( 0.06%)p99.99( 99.94%) 0.0027 0.0242 -0.3868 -0.4137 -0.8238 151. (0.00015) RY*( 3) H 16 s( 0.02%)p99.99( 99.98%) 0.0083 0.0100 -0.8284 -0.2359 0.5078 152. (0.00003) RY*( 4) H 16 s( 1.93%)p50.77( 98.07%) 153. (0.00306) RY*( 1) H 17 s( 99.42%)p 0.01( 0.58%) 0.0067 0.9971 0.0579 -0.0473 0.0146 154. (0.00019) RY*( 2) H 17 s( 0.25%)p99.99( 99.75%) 0.0060 0.0495 -0.0720 0.9898 0.1127 155. (0.00009) RY*( 3) H 17 s( 0.35%)p99.99( 99.65%) 156. (0.00003) RY*( 4) H 17 s( 0.09%)p99.99( 99.91%) 157. (0.00306) RY*( 1) H 18 s( 99.42%)p 0.01( 0.58%) 0.0067 0.9971 -0.0579 0.0473 0.0146 158. (0.00019) RY*( 2) H 18 s( 0.25%)p99.99( 99.75%) 0.0060 0.0495 0.0719 -0.9898 0.1126 159. (0.00009) RY*( 3) H 18 s( 0.35%)p99.99( 99.65%) 160. (0.00003) RY*( 4) H 18 s( 0.09%)p99.99( 99.91%) 161. (0.08421) BD*( 1) C 1 - C 4 ( 52.35%) 0.7235* C 1 s( 38.80%)p 1.58( 61.13%)d 0.00( 0.07%) 0.0001 0.6219 -0.0358 -0.1325 -0.0135 0.7308 -0.0195 0.2431 -0.0062 -0.0005 -0.0009 0.0134 -0.0215 -0.0055 ( 47.65%) -0.6903* C 4 s( 27.02%)p 2.70( 72.91%)d 0.00( 0.07%) 0.0001 0.5198 -0.0067 0.1503 -0.0176 -0.7855 -0.0060 -0.2987 0.0053 -0.0105 -0.0039 0.0128 -0.0181 -0.0082 162. (0.10139) BD*( 1) C 1 - O 7 ( 70.06%) 0.8370* C 1 s( 27.26%)p 2.66( 72.41%)d 0.01( 0.33%) 0.0001 -0.5220 -0.0092 -0.7987 -0.0196 0.2868 0.0447 0.0357 0.0180 0.0234 0.0013 0.0038 -0.0458 0.0252 ( 29.94%) -0.5472* O 7 s( 32.66%)p 2.06( 67.26%)d 0.00( 0.07%) 0.0001 -0.5715 -0.0032 0.7853 0.0091 -0.2340 0.0087 -0.0314 0.0055 0.0202 0.0058 -0.0032 -0.0118 0.0125 163. (0.01805) BD*( 1) C 1 - O 8 ( 66.71%) 0.8168* C 1 s( 33.36%)p 1.99( 66.46%)d 0.01( 0.18%) -0.0003 0.5753 0.0516 -0.5670 -0.0275 -0.4844 -0.0520 -0.3237 -0.0157 0.0330 0.0190 0.0151 0.0036 -0.0094 ( 33.29%) -0.5770* O 8 s( 42.95%)p 1.33( 56.96%)d 0.00( 0.09%) 0.0000 0.6551 0.0181 0.5624 0.0149 0.4927 0.0106 0.1014 0.0036 0.0257 0.0076 0.0056 0.0038 -0.0119 164. (0.19151) BD*( 2) C 1 - O 8 ( 68.12%) 0.8253* C 1 s( 0.37%)p99.99( 99.10%)d 1.47( 0.54%) -0.0000 0.0603 0.0041 -0.1349 -0.0049 -0.3784 0.0060 0.9103 -0.0300 0.0256 -0.0494 -0.0337 -0.0079 -0.0328 ( 31.88%) -0.5646* O 8 s( 0.47%)p99.99( 99.37%)d 0.34( 0.16%) 0.0000 0.0689 0.0015 -0.0253 0.0017 -0.2607 -0.0017 0.9618 0.0077 -0.0085 0.0273 0.0214 0.0059 0.0170 165. (0.08421) BD*( 1) C 2 - C 3 ( 47.65%) 0.6903* C 2 s( 27.02%)p 2.70( 72.91%)d 0.00( 0.07%) -0.0001 -0.5198 0.0067 0.1503 -0.0176 -0.7855 -0.0060 0.2987 -0.0053 0.0105 -0.0039 0.0128 0.0181 0.0082 ( 52.35%) -0.7235* C 3 s( 38.80%)p 1.58( 61.13%)d 0.00( 0.07%) -0.0001 -0.6219 0.0358 -0.1325 -0.0135 0.7308 -0.0195 -0.2431 0.0062 0.0005 -0.0009 0.0134 0.0215 0.0055 166. (0.04429) BD*( 1) C 2 - O 7 ( 69.02%) 0.8308* C 2 s( 18.79%)p 4.31( 80.90%)d 0.02( 0.30%) -0.0002 0.4329 0.0235 -0.6466 0.0014 -0.5324 -0.0397 -0.3252 -0.0111 0.0386 0.0276 0.0172 0.0143 -0.0172 ( 30.98%) -0.5566* O 7 s( 29.00%)p 2.45( 70.93%)d 0.00( 0.07%) -0.0001 0.5385 0.0005 0.5629 0.0074 0.5303 -0.0102 0.3333 -0.0008 0.0145 0.0078 0.0169 -0.0106 -0.0071 167. (0.01070) BD*( 1) C 2 - C 13 ( 47.71%) 0.6907* C 2 s( 30.80%)p 2.25( 69.17%)d 0.00( 0.04%) 0.0001 -0.5547 -0.0171 -0.7387 0.0161 0.3097 0.0102 0.2226 -0.0100 0.0108 0.0098 -0.0023 -0.0097 0.0071 ( 52.29%) -0.7231* C 13 s( 28.34%)p 2.53( 71.61%)d 0.00( 0.05%) -0.0005 -0.5320 -0.0197 0.7595 0.0153 -0.3053 0.0062 -0.2137 -0.0105 0.0123 0.0093 -0.0036 -0.0127 0.0088 168. (0.02878) BD*( 1) C 2 - H 18 ( 38.03%) 0.6167* C 2 s( 23.43%)p 3.27( 76.53%)d 0.00( 0.04%) 0.0002 -0.4836 0.0195 0.1052 -0.0134 0.0101 0.0145 -0.8682 0.0017 0.0018 0.0083 -0.0042 0.0011 -0.0177 ( 61.97%) -0.7872* H 18 s( 99.89%)p 0.00( 0.11%) -0.9994 0.0062 -0.0015 -0.0021 0.0333 169. (0.10139) BD*( 1) C 3 - O 5 ( 70.06%) 0.8370* C 3 s( 27.26%)p 2.66( 72.41%)d 0.01( 0.33%) -0.0001 0.5220 0.0092 -0.7987 -0.0196 0.2868 0.0447 -0.0356 -0.0180 -0.0234 0.0013 0.0038 0.0458 -0.0252 ( 29.94%) -0.5472* O 5 s( 32.66%)p 2.06( 67.26%)d 0.00( 0.07%) -0.0001 0.5715 0.0032 0.7853 0.0091 -0.2341 0.0087 0.0313 -0.0055 -0.0202 0.0058 -0.0032 0.0118 -0.0125 170. (0.01805) BD*( 1) C 3 - O 6 ( 66.71%) 0.8168* C 3 s( 33.36%)p 1.99( 66.46%)d 0.01( 0.18%) -0.0003 0.5753 0.0516 0.5670 0.0275 0.4843 0.0520 -0.3238 -0.0157 0.0330 -0.0190 -0.0151 0.0036 -0.0094 ( 33.29%) -0.5770* O 6 s( 42.95%)p 1.33( 56.96%)d 0.00( 0.09%) 0.0000 0.6551 0.0181 -0.5624 -0.0149 -0.4927 -0.0106 0.1014 0.0036 0.0257 -0.0076 -0.0056 0.0038 -0.0119 171. (0.19151) BD*( 2) C 3 - O 6 ( 68.12%) 0.8253* C 3 s( 0.37%)p99.99( 99.10%)d 1.47( 0.54%) -0.0000 0.0603 0.0041 0.1351 0.0049 0.3784 -0.0060 0.9102 -0.0300 0.0256 0.0494 0.0337 -0.0079 -0.0328 ( 31.88%) -0.5646* O 6 s( 0.47%)p99.99( 99.37%)d 0.34( 0.16%) 0.0000 0.0689 0.0015 0.0253 -0.0017 0.2607 0.0017 0.9618 0.0077 -0.0085 -0.0273 -0.0214 0.0059 0.0170 172. (0.04430) BD*( 1) C 4 - O 5 ( 69.02%) 0.8308* C 4 s( 18.79%)p 4.31( 80.90%)d 0.02( 0.30%) 0.0002 -0.4329 -0.0235 -0.6466 0.0014 -0.5324 -0.0397 0.3251 0.0111 -0.0386 0.0275 0.0172 -0.0143 0.0172 ( 30.98%) -0.5566* O 5 s( 29.00%)p 2.45( 70.93%)d 0.00( 0.07%) 0.0001 -0.5385 -0.0005 0.5629 0.0073 0.5303 -0.0102 -0.3332 0.0008 -0.0145 0.0078 0.0169 0.0106 0.0071 173. (0.01070) BD*( 1) C 4 - C 9 ( 47.71%) 0.6907* C 4 s( 30.80%)p 2.25( 69.17%)d 0.00( 0.04%) 0.0001 -0.5547 -0.0171 0.7387 -0.0161 -0.3097 -0.0102 0.2226 -0.0100 0.0108 -0.0098 0.0023 -0.0097 0.0071 ( 52.29%) -0.7231* C 9 s( 28.34%)p 2.53( 71.61%)d 0.00( 0.05%) -0.0005 -0.5320 -0.0197 -0.7595 -0.0153 0.3053 -0.0062 -0.2138 -0.0105 0.0123 -0.0093 0.0036 -0.0127 0.0088 174. (0.02878) BD*( 1) C 4 - H 17 ( 38.03%) 0.6167* C 4 s( 23.43%)p 3.27( 76.53%)d 0.00( 0.04%) 0.0002 -0.4836 0.0195 -0.1051 0.0134 -0.0101 -0.0145 -0.8682 0.0017 0.0018 -0.0083 0.0042 0.0011 -0.0177 ( 61.97%) -0.7872* H 17 s( 99.89%)p 0.00( 0.11%) -0.9994 0.0062 0.0015 0.0021 0.0333 175. (0.00734) BD*( 1) C 9 - H 10 ( 37.88%) 0.6155* C 9 s( 23.87%)p 3.19( 76.10%)d 0.00( 0.03%) 0.0000 0.4885 -0.0067 -0.0881 -0.0185 0.0234 0.0103 -0.8673 0.0063 0.0002 0.0002 0.0006 0.0004 0.0161 ( 62.12%) -0.7882* H 10 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0022 0.0043 -0.0011 0.0309 176. (0.00419) BD*( 1) C 9 - H 11 ( 37.69%) 0.6139* C 9 s( 23.84%)p 3.19( 76.13%)d 0.00( 0.03%) 0.0000 -0.4882 0.0054 0.6348 0.0122 0.5016 -0.0126 -0.3262 0.0095 -0.0112 0.0079 0.0084 0.0009 0.0034 ( 62.31%) -0.7894* H 11 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0004 -0.0239 -0.0188 0.0094 177. (0.00585) BD*( 1) C 9 - H 12 ( 38.03%) 0.6167* C 9 s( 23.96%)p 3.17( 76.01%)d 0.00( 0.03%) -0.0000 -0.4895 0.0035 0.1038 0.0141 -0.8087 0.0055 -0.3082 0.0111 -0.0002 0.0008 -0.0110 0.0115 0.0043 ( 61.97%) -0.7872* H 12 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0011 -0.0042 0.0293 0.0095 178. (0.00734) BD*( 1) C 13 - H 14 ( 37.88%) 0.6155* C 13 s( 23.87%)p 3.19( 76.10%)d 0.00( 0.03%) 0.0000 0.4885 -0.0067 0.0882 0.0185 -0.0234 -0.0103 -0.8673 0.0063 0.0002 -0.0002 -0.0006 0.0004 0.0161 ( 62.12%) -0.7882* H 14 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0022 -0.0043 0.0011 0.0309 179. (0.00419) BD*( 1) C 13 - H 15 ( 37.69%) 0.6139* C 13 s( 23.84%)p 3.19( 76.13%)d 0.00( 0.03%) 0.0000 -0.4882 0.0054 -0.6347 -0.0122 -0.5015 0.0126 -0.3263 0.0095 -0.0112 -0.0079 -0.0084 0.0009 0.0034 ( 62.31%) -0.7894* H 15 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0004 0.0239 0.0188 0.0094 180. (0.00585) BD*( 1) C 13 - H 16 ( 38.03%) 0.6167* C 13 s( 23.96%)p 3.17( 76.01%)d 0.00( 0.03%) 0.0000 0.4895 -0.0035 0.1038 0.0141 -0.8087 0.0055 0.3082 -0.0111 0.0002 0.0008 -0.0110 -0.0115 -0.0043 ( 61.97%) -0.7872* H 16 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0011 -0.0042 0.0293 -0.0095 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 4 71.1 98.9 71.9 101.6 2.7 110.1 279.5 1.3 2. BD ( 1) C 1 - O 7 92.0 343.2 93.5 338.0 5.4 88.2 164.2 1.0 3. BD ( 1) C 1 - O 8 105.7 220.3 113.0 222.1 7.5 82.2 41.1 7.9 4. BD ( 2) C 1 - O 8 105.7 220.3 24.3 249.4 84.3 15.2 264.9 85.3 5. BD ( 1) C 2 - C 3 108.9 98.9 110.1 99.5 1.3 71.9 281.6 2.7 6. BD ( 1) C 2 - O 7 112.0 221.7 -- -- -- 66.7 42.4 1.4 7. BD ( 1) C 2 - C 13 104.7 338.1 105.1 336.1 2.0 -- -- -- 8. BD ( 1) C 2 - H 18 5.6 174.9 6.3 195.0 2.2 -- -- -- 9. BD ( 1) C 3 - O 5 92.0 163.2 93.5 157.9 5.4 88.2 344.2 1.0 10. BD ( 1) C 3 - O 6 105.7 40.3 113.0 42.1 7.5 82.2 221.1 7.9 11. BD ( 2) C 3 - O 6 105.7 40.3 24.3 69.4 84.3 15.2 84.9 85.3 12. BD ( 1) C 4 - O 5 112.0 41.7 -- -- -- 66.7 222.4 1.4 13. BD ( 1) C 4 - C 9 104.8 158.1 105.1 156.1 2.0 -- -- -- 14. BD ( 1) C 4 - H 17 5.5 354.9 6.3 15.0 2.2 -- -- -- 15. BD ( 1) C 9 - H 10 174.4 168.7 172.6 162.5 1.9 -- -- -- 16. BD ( 1) C 9 - H 11 68.0 219.4 68.7 217.1 2.2 -- -- -- 17. BD ( 1) C 9 - H 12 69.1 96.7 69.9 98.4 1.8 -- -- -- 18. BD ( 1) C 13 - H 14 174.4 348.8 172.6 342.5 1.9 -- -- -- 19. BD ( 1) C 13 - H 15 68.0 39.4 68.7 37.1 2.2 -- -- -- 20. BD ( 1) C 13 - H 16 69.1 276.7 69.9 278.4 1.8 -- -- -- 31. LP ( 1) O 5 -- -- 110.3 108.1 -- -- -- -- 32. LP ( 2) O 5 -- -- 154.6 255.2 -- -- -- -- 33. LP ( 1) O 6 -- -- 106.0 42.1 -- -- -- -- 34. LP ( 2) O 6 -- -- 80.0 313.5 -- -- -- -- 35. LP ( 1) O 7 -- -- 110.3 288.1 -- -- -- -- 36. LP ( 2) O 7 -- -- 154.6 75.2 -- -- -- -- 37. LP ( 1) O 8 -- -- 106.0 222.1 -- -- -- -- 38. LP ( 2) O 8 -- -- 80.0 133.5 -- -- -- -- 162. BD*( 1) C 1 - O 7 92.0 343.2 93.5 338.0 5.4 88.2 164.2 1.0 164. BD*( 2) C 1 - O 8 105.7 220.3 24.3 249.4 84.3 15.2 264.9 85.3 169. BD*( 1) C 3 - O 5 92.0 163.2 93.5 157.9 5.4 88.2 344.2 1.0 171. BD*( 2) C 3 - O 6 105.7 40.3 24.3 69.4 84.3 15.2 84.9 85.3 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 - C 4 / 49. RY*( 2) C 2 0.68 1.69 0.030 1. BD ( 1) C 1 - C 4 / 76. RY*( 2) O 5 0.64 2.19 0.034 1. BD ( 1) C 1 - C 4 / 93. RY*( 1) O 7 0.50 2.10 0.029 1. BD ( 1) C 1 - C 4 /102. RY*( 1) O 8 1.31 2.04 0.046 1. BD ( 1) C 1 - C 4 /111. RY*( 1) C 9 1.31 1.54 0.040 1. BD ( 1) C 1 - C 4 /163. BD*( 1) C 1 - O 8 1.01 1.46 0.034 1. BD ( 1) C 1 - C 4 /166. BD*( 1) C 2 - O 7 0.61 1.08 0.023 1. BD ( 1) C 1 - C 4 /173. BD*( 1) C 4 - C 9 0.95 1.24 0.031 1. BD ( 1) C 1 - C 4 /177. BD*( 1) C 9 - H 12 2.26 1.31 0.049 2. BD ( 1) C 1 - O 7 / 49. RY*( 2) C 2 1.26 1.94 0.044 2. BD ( 1) C 1 - O 7 /133. RY*( 2) C 13 0.57 1.75 0.028 2. BD ( 1) C 1 - O 7 /167. BD*( 1) C 2 - C 13 1.13 1.50 0.037 2. BD ( 1) C 1 - O 7 /173. BD*( 1) C 4 - C 9 1.13 1.50 0.037 3. BD ( 1) C 1 - O 8 / 39. RY*( 1) C 1 1.63 1.82 0.049 3. BD ( 1) C 1 - O 8 /161. BD*( 1) C 1 - C 4 1.05 1.63 0.038 3. BD ( 1) C 1 - O 8 /166. BD*( 1) C 2 - O 7 2.15 1.51 0.051 3. BD ( 1) C 1 - O 8 /172. BD*( 1) C 4 - O 5 0.53 1.51 0.025 4. BD ( 2) C 1 - O 8 /172. BD*( 1) C 4 - O 5 2.49 0.80 0.040 4. BD ( 2) C 1 - O 8 /174. BD*( 1) C 4 - H 17 1.72 0.99 0.037 5. BD ( 1) C 2 - C 3 / 67. RY*( 2) C 4 0.68 1.69 0.030 5. BD ( 1) C 2 - C 3 / 75. RY*( 1) O 5 0.50 2.10 0.029 5. BD ( 1) C 2 - C 3 / 84. RY*( 1) O 6 1.31 2.04 0.046 5. BD ( 1) C 2 - C 3 / 94. RY*( 2) O 7 0.64 2.19 0.034 5. BD ( 1) C 2 - C 3 /132. RY*( 1) C 13 1.31 1.54 0.040 5. BD ( 1) C 2 - C 3 /167. BD*( 1) C 2 - C 13 0.95 1.24 0.031 5. BD ( 1) C 2 - C 3 /170. BD*( 1) C 3 - O 6 1.01 1.46 0.034 5. BD ( 1) C 2 - C 3 /172. BD*( 1) C 4 - O 5 0.61 1.08 0.023 5. BD ( 1) C 2 - C 3 /180. BD*( 1) C 13 - H 16 2.26 1.31 0.049 6. BD ( 1) C 2 - O 7 / 40. RY*( 2) C 1 0.91 2.33 0.041 6. BD ( 1) C 2 - O 7 / 44. RY*( 6) C 1 1.09 2.18 0.044 6. BD ( 1) C 2 - O 7 /163. BD*( 1) C 1 - O 8 3.90 1.62 0.071 6. BD ( 1) C 2 - O 7 /170. BD*( 1) C 3 - O 6 1.50 1.62 0.044 6. BD ( 1) C 2 - O 7 /171. BD*( 2) C 3 - O 6 1.20 1.01 0.032 6. BD ( 1) C 2 - O 7 /179. BD*( 1) C 13 - H 15 1.60 1.46 0.043 7. BD ( 1) C 2 - C 13 / 57. RY*( 1) C 3 1.59 1.36 0.041 7. BD ( 1) C 2 - C 13 / 93. RY*( 1) O 7 1.27 2.07 0.046 7. BD ( 1) C 2 - C 13 /162. BD*( 1) C 1 - O 7 2.84 1.17 0.052 7. BD ( 1) C 2 - C 13 /165. BD*( 1) C 2 - C 3 1.23 1.17 0.035 7. BD ( 1) C 2 - C 13 /168. BD*( 1) C 2 - H 18 0.83 1.24 0.029 7. BD ( 1) C 2 - C 13 /169. BD*( 1) C 3 - O 5 3.51 1.17 0.058 8. BD ( 1) C 2 - H 18 /133. RY*( 2) C 13 0.75 1.34 0.029 8. BD ( 1) C 2 - H 18 /166. BD*( 1) C 2 - O 7 0.66 0.93 0.022 8. BD ( 1) C 2 - H 18 /170. BD*( 1) C 3 - O 6 1.66 1.31 0.042 8. BD ( 1) C 2 - H 18 /171. BD*( 2) C 3 - O 6 6.34 0.70 0.062 8. BD ( 1) C 2 - H 18 /178. BD*( 1) C 13 - H 14 3.74 1.15 0.059 9. BD ( 1) C 3 - O 5 / 67. RY*( 2) C 4 1.26 1.94 0.044 9. BD ( 1) C 3 - O 5 /112. RY*( 2) C 9 0.57 1.75 0.028 9. BD ( 1) C 3 - O 5 /167. BD*( 1) C 2 - C 13 1.13 1.50 0.037 9. BD ( 1) C 3 - O 5 /173. BD*( 1) C 4 - C 9 1.13 1.50 0.037 10. BD ( 1) C 3 - O 6 / 57. RY*( 1) C 3 1.63 1.82 0.049 10. BD ( 1) C 3 - O 6 /165. BD*( 1) C 2 - C 3 1.05 1.63 0.038 10. BD ( 1) C 3 - O 6 /166. BD*( 1) C 2 - O 7 0.53 1.51 0.025 10. BD ( 1) C 3 - O 6 /172. BD*( 1) C 4 - O 5 2.15 1.51 0.051 11. BD ( 2) C 3 - O 6 /166. BD*( 1) C 2 - O 7 2.49 0.80 0.040 11. BD ( 2) C 3 - O 6 /168. BD*( 1) C 2 - H 18 1.72 0.99 0.037 12. BD ( 1) C 4 - O 5 / 58. RY*( 2) C 3 0.91 2.33 0.041 12. BD ( 1) C 4 - O 5 / 62. RY*( 6) C 3 1.09 2.18 0.044 12. BD ( 1) C 4 - O 5 /163. BD*( 1) C 1 - O 8 1.50 1.62 0.044 12. BD ( 1) C 4 - O 5 /164. BD*( 2) C 1 - O 8 1.20 1.01 0.032 12. BD ( 1) C 4 - O 5 /170. BD*( 1) C 3 - O 6 3.90 1.62 0.071 12. BD ( 1) C 4 - O 5 /176. BD*( 1) C 9 - H 11 1.60 1.46 0.043 13. BD ( 1) C 4 - C 9 / 39. RY*( 1) C 1 1.59 1.36 0.041 13. BD ( 1) C 4 - C 9 / 75. RY*( 1) O 5 1.27 2.07 0.046 13. BD ( 1) C 4 - C 9 /161. BD*( 1) C 1 - C 4 1.23 1.17 0.035 13. BD ( 1) C 4 - C 9 /162. BD*( 1) C 1 - O 7 3.51 1.17 0.058 13. BD ( 1) C 4 - C 9 /169. BD*( 1) C 3 - O 5 2.84 1.17 0.052 13. BD ( 1) C 4 - C 9 /174. BD*( 1) C 4 - H 17 0.83 1.24 0.029 14. BD ( 1) C 4 - H 17 /112. RY*( 2) C 9 0.75 1.34 0.029 14. BD ( 1) C 4 - H 17 /163. BD*( 1) C 1 - O 8 1.66 1.31 0.042 14. BD ( 1) C 4 - H 17 /164. BD*( 2) C 1 - O 8 6.34 0.70 0.062 14. BD ( 1) C 4 - H 17 /172. BD*( 1) C 4 - O 5 0.66 0.93 0.022 14. BD ( 1) C 4 - H 17 /175. BD*( 1) C 9 - H 10 3.74 1.15 0.059 15. BD ( 1) C 9 - H 10 /172. BD*( 1) C 4 - O 5 0.72 0.90 0.023 15. BD ( 1) C 9 - H 10 /174. BD*( 1) C 4 - H 17 4.36 1.09 0.062 16. BD ( 1) C 9 - H 11 /172. BD*( 1) C 4 - O 5 7.03 0.90 0.071 17. BD ( 1) C 9 - H 12 /161. BD*( 1) C 1 - C 4 4.75 1.03 0.063 17. BD ( 1) C 9 - H 12 /172. BD*( 1) C 4 - O 5 0.80 0.90 0.024 18. BD ( 1) C 13 - H 14 /166. BD*( 1) C 2 - O 7 0.72 0.90 0.023 18. BD ( 1) C 13 - H 14 /168. BD*( 1) C 2 - H 18 4.36 1.09 0.062 19. BD ( 1) C 13 - H 15 /166. BD*( 1) C 2 - O 7 7.03 0.90 0.072 20. BD ( 1) C 13 - H 16 /165. BD*( 1) C 2 - C 3 4.75 1.03 0.063 20. BD ( 1) C 13 - H 16 /166. BD*( 1) C 2 - O 7 0.80 0.90 0.024 21. CR ( 1) C 1 / 67. RY*( 2) C 4 0.64 11.25 0.076 21. CR ( 1) C 1 /166. BD*( 1) C 2 - O 7 1.44 10.64 0.112 22. CR ( 1) C 2 / 58. RY*( 2) C 3 0.81 11.68 0.087 22. CR ( 1) C 2 /134. RY*( 3) C 13 1.20 11.11 0.103 22. CR ( 1) C 2 /162. BD*( 1) C 1 - O 7 1.01 10.71 0.095 22. CR ( 1) C 2 /166. BD*( 1) C 2 - O 7 1.15 10.59 0.100 23. CR ( 1) C 3 / 49. RY*( 2) C 2 0.64 11.25 0.076 23. CR ( 1) C 3 /172. BD*( 1) C 4 - O 5 1.44 10.64 0.112 24. CR ( 1) C 4 / 40. RY*( 2) C 1 0.81 11.68 0.087 24. CR ( 1) C 4 /113. RY*( 3) C 9 1.20 11.11 0.103 24. CR ( 1) C 4 /169. BD*( 1) C 3 - O 5 1.01 10.71 0.095 24. CR ( 1) C 4 /172. BD*( 1) C 4 - O 5 1.15 10.59 0.100 25. CR ( 1) O 5 / 58. RY*( 2) C 3 1.76 20.52 0.170 25. CR ( 1) O 5 / 66. RY*( 1) C 4 1.35 20.07 0.147 26. CR ( 1) O 6 / 57. RY*( 1) C 3 6.62 19.63 0.323 26. CR ( 1) O 6 /165. BD*( 1) C 2 - C 3 0.69 19.44 0.105 27. CR ( 1) O 7 / 40. RY*( 2) C 1 1.76 20.52 0.170 27. CR ( 1) O 7 / 48. RY*( 1) C 2 1.34 20.07 0.147 28. CR ( 1) O 8 / 39. RY*( 1) C 1 6.62 19.63 0.323 28. CR ( 1) O 8 /161. BD*( 1) C 1 - C 4 0.69 19.44 0.105 29. CR ( 1) C 9 / 67. RY*( 2) C 4 0.63 11.10 0.074 29. CR ( 1) C 9 /124. RY*( 1) H 11 0.50 10.72 0.066 30. CR ( 1) C 13 / 49. RY*( 2) C 2 0.63 11.10 0.074 30. CR ( 1) C 13 /145. RY*( 1) H 15 0.50 10.72 0.066 31. LP ( 1) O 5 / 58. RY*( 2) C 3 2.18 2.06 0.060 31. LP ( 1) O 5 / 60. RY*( 4) C 3 0.68 2.02 0.033 31. LP ( 1) O 5 / 61. RY*( 5) C 3 1.14 1.67 0.039 31. LP ( 1) O 5 / 66. RY*( 1) C 4 2.87 1.60 0.061 31. LP ( 1) O 5 /161. BD*( 1) C 1 - C 4 2.68 1.09 0.049 31. LP ( 1) O 5 /165. BD*( 1) C 2 - C 3 7.05 1.09 0.079 31. LP ( 1) O 5 /170. BD*( 1) C 3 - O 6 2.35 1.35 0.051 31. LP ( 1) O 5 /173. BD*( 1) C 4 - C 9 1.23 1.13 0.034 31. LP ( 1) O 5 /174. BD*( 1) C 4 - H 17 0.55 1.16 0.023 31. LP ( 1) O 5 /176. BD*( 1) C 9 - H 11 0.72 1.20 0.026 32. LP ( 2) O 5 / 59. RY*( 3) C 3 3.26 1.95 0.075 32. LP ( 2) O 5 / 64. RY*( 8) C 3 0.57 1.73 0.029 32. LP ( 2) O 5 / 68. RY*( 3) C 4 0.50 1.90 0.029 32. LP ( 2) O 5 /161. BD*( 1) C 1 - C 4 4.25 0.85 0.055 32. LP ( 2) O 5 /171. BD*( 2) C 3 - O 6 59.89 0.49 0.153 32. LP ( 2) O 5 /174. BD*( 1) C 4 - H 17 6.93 0.91 0.074 33. LP ( 1) O 6 / 57. RY*( 1) C 3 18.07 1.39 0.142 33. LP ( 1) O 6 /165. BD*( 1) C 2 - C 3 3.11 1.21 0.056 33. LP ( 1) O 6 /169. BD*( 1) C 3 - O 5 1.13 1.21 0.034 34. LP ( 2) O 6 / 58. RY*( 2) C 3 4.13 1.74 0.079 34. LP ( 2) O 6 / 60. RY*( 4) C 3 2.06 1.70 0.055 34. LP ( 2) O 6 / 91. RY*( 8) O 6 0.68 3.39 0.045 34. LP ( 2) O 6 /165. BD*( 1) C 2 - C 3 24.56 0.78 0.126 34. LP ( 2) O 6 /166. BD*( 1) C 2 - O 7 0.73 0.65 0.020 34. LP ( 2) O 6 /169. BD*( 1) C 3 - O 5 42.16 0.77 0.163 34. LP ( 2) O 6 /172. BD*( 1) C 4 - O 5 0.68 0.65 0.019 35. LP ( 1) O 7 / 40. RY*( 2) C 1 2.18 2.06 0.060 35. LP ( 1) O 7 / 42. RY*( 4) C 1 0.68 2.02 0.033 35. LP ( 1) O 7 / 43. RY*( 5) C 1 1.14 1.67 0.039 35. LP ( 1) O 7 / 48. RY*( 1) C 2 2.87 1.61 0.061 35. LP ( 1) O 7 /161. BD*( 1) C 1 - C 4 7.05 1.09 0.079 35. LP ( 1) O 7 /163. BD*( 1) C 1 - O 8 2.35 1.35 0.051 35. LP ( 1) O 7 /165. BD*( 1) C 2 - C 3 2.68 1.09 0.049 35. LP ( 1) O 7 /167. BD*( 1) C 2 - C 13 1.23 1.13 0.034 35. LP ( 1) O 7 /168. BD*( 1) C 2 - H 18 0.55 1.16 0.023 35. LP ( 1) O 7 /179. BD*( 1) C 13 - H 15 0.72 1.20 0.026 36. LP ( 2) O 7 / 41. RY*( 3) C 1 3.26 1.95 0.075 36. LP ( 2) O 7 / 46. RY*( 8) C 1 0.57 1.73 0.029 36. LP ( 2) O 7 / 50. RY*( 3) C 2 0.50 1.90 0.029 36. LP ( 2) O 7 /164. BD*( 2) C 1 - O 8 59.89 0.49 0.153 36. LP ( 2) O 7 /165. BD*( 1) C 2 - C 3 4.26 0.85 0.055 36. LP ( 2) O 7 /168. BD*( 1) C 2 - H 18 6.93 0.91 0.074 37. LP ( 1) O 8 / 39. RY*( 1) C 1 18.07 1.39 0.142 37. LP ( 1) O 8 /161. BD*( 1) C 1 - C 4 3.11 1.21 0.056 37. LP ( 1) O 8 /162. BD*( 1) C 1 - O 7 1.13 1.21 0.034 38. LP ( 2) O 8 / 40. RY*( 2) C 1 4.13 1.74 0.079 38. LP ( 2) O 8 / 42. RY*( 4) C 1 2.06 1.70 0.055 38. LP ( 2) O 8 /109. RY*( 8) O 8 0.68 3.39 0.045 38. LP ( 2) O 8 /161. BD*( 1) C 1 - C 4 24.56 0.78 0.126 38. LP ( 2) O 8 /162. BD*( 1) C 1 - O 7 42.16 0.77 0.163 38. LP ( 2) O 8 /166. BD*( 1) C 2 - O 7 0.68 0.65 0.019 38. LP ( 2) O 8 /172. BD*( 1) C 4 - O 5 0.73 0.65 0.020 162. BD*( 1) C 1 - O 7 / 40. RY*( 2) C 1 1.68 0.97 0.151 162. BD*( 1) C 1 - O 7 / 42. RY*( 4) C 1 0.66 0.93 0.096 162. BD*( 1) C 1 - O 7 / 45. RY*( 7) C 1 0.72 1.01 0.106 162. BD*( 1) C 1 - O 7 /167. BD*( 1) C 2 - C 13 0.85 0.04 0.023 162. BD*( 1) C 1 - O 7 /173. BD*( 1) C 4 - C 9 2.96 0.04 0.043 164. BD*( 2) C 1 - O 8 / 41. RY*( 3) C 1 1.58 1.46 0.136 164. BD*( 2) C 1 - O 8 / 46. RY*( 8) C 1 0.68 1.24 0.084 164. BD*( 2) C 1 - O 8 /103. RY*( 2) O 8 1.38 1.11 0.113 164. BD*( 2) C 1 - O 8 /163. BD*( 1) C 1 - O 8 0.95 0.61 0.066 164. BD*( 2) C 1 - O 8 /172. BD*( 1) C 4 - O 5 1.87 0.23 0.054 164. BD*( 2) C 1 - O 8 /174. BD*( 1) C 4 - H 17 0.93 0.42 0.053 169. BD*( 1) C 3 - O 5 / 58. RY*( 2) C 3 1.68 0.97 0.151 169. BD*( 1) C 3 - O 5 / 60. RY*( 4) C 3 0.66 0.93 0.096 169. BD*( 1) C 3 - O 5 / 63. RY*( 7) C 3 0.72 1.01 0.106 169. BD*( 1) C 3 - O 5 /167. BD*( 1) C 2 - C 13 2.96 0.04 0.043 169. BD*( 1) C 3 - O 5 /173. BD*( 1) C 4 - C 9 0.85 0.04 0.023 171. BD*( 2) C 3 - O 6 / 59. RY*( 3) C 3 1.58 1.46 0.136 171. BD*( 2) C 3 - O 6 / 64. RY*( 8) C 3 0.68 1.24 0.084 171. BD*( 2) C 3 - O 6 / 85. RY*( 2) O 6 1.38 1.11 0.113 171. BD*( 2) C 3 - O 6 /166. BD*( 1) C 2 - O 7 1.87 0.23 0.054 171. BD*( 2) C 3 - O 6 /168. BD*( 1) C 2 - H 18 0.93 0.42 0.053 171. BD*( 2) C 3 - O 6 /170. BD*( 1) C 3 - O 6 0.95 0.61 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H8O4) 1. BD ( 1) C 1 - C 4 1.98434 -0.77559 177(v),102(v),111(v),163(g) 173(g),49(r),76(v),166(v) 93(v) 2. BD ( 1) C 1 - O 7 1.99189 -1.03106 49(v),173(v),167(v),133(r) 3. BD ( 1) C 1 - O 8 1.99460 -1.20116 166(v),39(g),161(g),172(v) 4. BD ( 2) C 1 - O 8 1.98890 -0.49326 172(v),174(v) 5. BD ( 1) C 2 - C 3 1.98434 -0.77559 180(v),84(v),132(v),170(g) 167(g),67(r),94(v),172(v) 75(v) 6. BD ( 1) C 2 - O 7 1.98182 -0.93259 163(v),179(v),170(v),171(v) 44(v),40(v) 7. BD ( 1) C 2 - C 13 1.98005 -0.74296 169(v),162(v),57(v),93(v) 165(g),168(g) 8. BD ( 1) C 2 - H 18 1.96330 -0.62701 171(v),178(v),170(v),133(v) 166(g),162(v) 9. BD ( 1) C 3 - O 5 1.99189 -1.03106 67(v),167(v),173(v),112(r) 10. BD ( 1) C 3 - O 6 1.99460 -1.20115 172(v),57(g),165(g),166(v) 11. BD ( 2) C 3 - O 6 1.98890 -0.49326 166(v),168(v) 12. BD ( 1) C 4 - O 5 1.98182 -0.93260 170(v),176(v),163(v),164(v) 62(v),58(v) 13. BD ( 1) C 4 - C 9 1.98005 -0.74295 162(v),169(v),39(v),75(v) 161(g),174(g) 14. BD ( 1) C 4 - H 17 1.96329 -0.62701 164(v),175(v),163(v),112(v) 172(g),169(v) 15. BD ( 1) C 9 - H 10 1.98629 -0.59312 174(v),172(v) 16. BD ( 1) C 9 - H 11 1.97905 -0.59455 172(v) 17. BD ( 1) C 9 - H 12 1.98476 -0.59582 161(v),172(v) 18. BD ( 1) C 13 - H 14 1.98629 -0.59312 168(v),166(v) 19. BD ( 1) C 13 - H 15 1.97905 -0.59455 166(v) 20. BD ( 1) C 13 - H 16 1.98476 -0.59582 165(v),166(v) 21. CR ( 1) C 1 1.99925 -10.33695 166(v),67(v) 22. CR ( 1) C 2 1.99901 -10.28210 134(v),166(g),162(v),58(v) 23. CR ( 1) C 3 1.99925 -10.33695 172(v),49(v) 24. CR ( 1) C 4 1.99901 -10.28209 113(v),172(g),169(v),40(v) 25. CR ( 1) O 5 1.99972 -19.12591 58(v),66(v) 26. CR ( 1) O 6 1.99978 -19.01237 57(v),165(v) 27. CR ( 1) O 7 1.99972 -19.12591 40(v),48(v) 28. CR ( 1) O 8 1.99978 -19.01237 39(v),161(v) 29. CR ( 1) C 9 1.99935 -10.19150 67(v),124(v) 30. CR ( 1) C 13 1.99935 -10.19150 49(v),145(v) 31. LP ( 1) O 5 1.95793 -0.66492 165(v),66(v),161(v),170(v) 58(v),173(v),61(v),176(r) 60(v),174(v) 32. LP ( 2) O 5 1.80411 -0.41631 171(v),174(v),161(v),59(v) 64(v),68(v) 33. LP ( 1) O 6 1.97612 -0.78071 57(v),165(v),169(v) 34. LP ( 2) O 6 1.84184 -0.34597 169(v),165(v),58(v),60(v) 166(r),91(g),172(r) 35. LP ( 1) O 7 1.95793 -0.66493 161(v),48(v),165(v),163(v) 40(v),167(v),43(v),179(r) 42(v),168(v) 36. LP ( 2) O 7 1.80411 -0.41632 164(v),168(v),165(v),41(v) 46(v),50(v) 37. LP ( 1) O 8 1.97612 -0.78071 39(v),161(v),162(v) 38. LP ( 2) O 8 1.84184 -0.34597 162(v),161(v),40(v),42(v) 172(r),109(g),166(r) 39. RY*( 1) C 1 0.02004 0.61429 40. RY*( 2) C 1 0.01207 1.39531 41. RY*( 3) C 1 0.00665 1.53390 42. RY*( 4) C 1 0.00389 1.35535 43. RY*( 5) C 1 0.00329 1.00635 44. RY*( 6) C 1 0.00237 1.24705 45. RY*( 7) C 1 0.00083 1.43392 46. RY*( 8) C 1 0.00020 1.31601 47. RY*( 9) C 1 0.00004 1.83283 48. RY*( 1) C 2 0.00408 0.94016 49. RY*( 2) C 2 0.00273 0.91046 50. RY*( 3) C 2 0.00204 1.48526 51. RY*( 4) C 2 0.00156 1.19837 52. RY*( 5) C 2 0.00124 1.60034 53. RY*( 6) C 2 0.00082 1.65039 54. RY*( 7) C 2 0.00057 1.60027 55. RY*( 8) C 2 0.00019 1.76787 56. RY*( 9) C 2 0.00014 1.56585 57. RY*( 1) C 3 0.02004 0.61428 58. RY*( 2) C 3 0.01207 1.39529 59. RY*( 3) C 3 0.00665 1.53390 60. RY*( 4) C 3 0.00389 1.35538 61. RY*( 5) C 3 0.00329 1.00637 62. RY*( 6) C 3 0.00237 1.24699 63. RY*( 7) C 3 0.00083 1.43391 64. RY*( 8) C 3 0.00020 1.31604 65. RY*( 9) C 3 0.00004 1.83283 66. RY*( 1) C 4 0.00408 0.94003 67. RY*( 2) C 4 0.00273 0.91052 68. RY*( 3) C 4 0.00204 1.48521 69. RY*( 4) C 4 0.00156 1.19834 70. RY*( 5) C 4 0.00124 1.60036 71. RY*( 6) C 4 0.00082 1.65045 72. RY*( 7) C 4 0.00057 1.60027 73. RY*( 8) C 4 0.00019 1.76785 74. RY*( 9) C 4 0.00014 1.56590 75. RY*( 1) O 5 0.00284 1.32327 76. RY*( 2) O 5 0.00247 1.41376 77. RY*( 3) O 5 0.00124 1.96799 78. RY*( 4) O 5 0.00069 1.89388 79. RY*( 5) O 5 0.00015 2.81452 80. RY*( 6) O 5 0.00004 2.88969 81. RY*( 7) O 5 0.00004 2.93894 82. RY*( 8) O 5 0.00001 2.79289 83. RY*( 9) O 5 0.00002 2.81653 84. RY*( 1) O 6 0.00197 1.26917 85. RY*( 2) O 6 0.00063 1.18678 86. RY*( 3) O 6 0.00043 2.13774 87. RY*( 4) O 6 0.00013 1.15350 88. RY*( 5) O 6 0.00004 3.21575 89. RY*( 6) O 6 0.00000 2.83476 90. RY*( 7) O 6 0.00000 2.84316 91. RY*( 8) O 6 0.00001 3.04113 92. RY*( 9) O 6 0.00000 2.84383 93. RY*( 1) O 7 0.00284 1.32323 94. RY*( 2) O 7 0.00247 1.41381 95. RY*( 3) O 7 0.00124 1.96801 96. RY*( 4) O 7 0.00069 1.89383 97. RY*( 5) O 7 0.00015 2.81453 98. RY*( 6) O 7 0.00004 2.88970 99. RY*( 7) O 7 0.00004 2.93890 100. RY*( 8) O 7 0.00001 2.79294 101. RY*( 9) O 7 0.00002 2.81650 102. RY*( 1) O 8 0.00197 1.26917 103. RY*( 2) O 8 0.00063 1.18679 104. RY*( 3) O 8 0.00043 2.13774 105. RY*( 4) O 8 0.00013 1.15353 106. RY*( 5) O 8 0.00004 3.21571 107. RY*( 6) O 8 0.00000 2.83476 108. RY*( 7) O 8 0.00000 2.84318 109. RY*( 8) O 8 0.00001 3.04114 110. RY*( 9) O 8 0.00000 2.84380 111. RY*( 1) C 9 0.00443 0.76924 112. RY*( 2) C 9 0.00298 0.71620 113. RY*( 3) C 9 0.00066 0.82949 114. RY*( 4) C 9 0.00015 1.24647 115. RY*( 5) C 9 0.00012 1.84677 116. RY*( 6) C 9 0.00006 1.75504 117. RY*( 7) C 9 0.00001 1.76040 118. RY*( 8) C 9 0.00001 1.73388 119. RY*( 9) C 9 0.00001 1.90167 120. RY*( 1) H 10 0.00215 0.49229 121. RY*( 2) H 10 0.00020 1.78796 122. RY*( 3) H 10 0.00013 1.80982 123. RY*( 4) H 10 0.00004 2.15090 124. RY*( 1) H 11 0.00151 0.52807 125. RY*( 2) H 11 0.00021 1.77447 126. RY*( 3) H 11 0.00015 1.72374 127. RY*( 4) H 11 0.00004 2.18153 128. RY*( 1) H 12 0.00152 0.51140 129. RY*( 2) H 12 0.00019 1.77172 130. RY*( 3) H 12 0.00015 1.77745 131. RY*( 4) H 12 0.00003 2.14489 132. RY*( 1) C 13 0.00443 0.76923 133. RY*( 2) C 13 0.00298 0.71620 134. RY*( 3) C 13 0.00066 0.82948 135. RY*( 4) C 13 0.00015 1.24646 136. RY*( 5) C 13 0.00012 1.84679 137. RY*( 6) C 13 0.00006 1.75506 138. RY*( 7) C 13 0.00001 1.76039 139. RY*( 8) C 13 0.00001 1.73389 140. RY*( 9) C 13 0.00001 1.90165 141. RY*( 1) H 14 0.00215 0.49229 142. RY*( 2) H 14 0.00020 1.78796 143. RY*( 3) H 14 0.00013 1.80982 144. RY*( 4) H 14 0.00004 2.15091 145. RY*( 1) H 15 0.00151 0.52807 146. RY*( 2) H 15 0.00021 1.77448 147. RY*( 3) H 15 0.00015 1.72375 148. RY*( 4) H 15 0.00004 2.18151 149. RY*( 1) H 16 0.00152 0.51140 150. RY*( 2) H 16 0.00019 1.77172 151. RY*( 3) H 16 0.00015 1.77744 152. RY*( 4) H 16 0.00003 2.14489 153. RY*( 1) H 17 0.00306 0.44956 154. RY*( 2) H 17 0.00019 1.79690 155. RY*( 3) H 17 0.00009 1.95643 156. RY*( 4) H 17 0.00003 2.16844 157. RY*( 1) H 18 0.00306 0.44958 158. RY*( 2) H 18 0.00019 1.79689 159. RY*( 3) H 18 0.00009 1.95643 160. RY*( 4) H 18 0.00003 2.16841 161. BD*( 1) C 1 - C 4 0.08421 0.42977 162. BD*( 1) C 1 - O 7 0.10139 0.42500 169(r),165(v),161(g),166(g) 173(v),40(g),172(v),167(v) 45(g),42(g) 163. BD*( 1) C 1 - O 8 0.01805 0.68617 164. BD*( 2) C 1 - O 8 0.19151 0.07528 171(r),41(g),172(v),103(g) 163(g),174(v),46(g) 165. BD*( 1) C 2 - C 3 0.08421 0.42977 166. BD*( 1) C 2 - O 7 0.04429 0.30748 167. BD*( 1) C 2 - C 13 0.01070 0.46848 168. BD*( 1) C 2 - H 18 0.02878 0.49643 169. BD*( 1) C 3 - O 5 0.10139 0.42500 162(r),161(v),165(g),172(g) 167(v),58(g),166(v),173(v) 63(g),60(g) 170. BD*( 1) C 3 - O 6 0.01805 0.68616 171. BD*( 2) C 3 - O 6 0.19151 0.07528 164(r),59(g),166(v),85(g) 170(g),168(v),64(g) 172. BD*( 1) C 4 - O 5 0.04430 0.30748 173. BD*( 1) C 4 - C 9 0.01070 0.46848 174. BD*( 1) C 4 - H 17 0.02878 0.49645 175. BD*( 1) C 9 - H 10 0.00734 0.52684 176. BD*( 1) C 9 - H 11 0.00419 0.53140 177. BD*( 1) C 9 - H 12 0.00585 0.52950 178. BD*( 1) C 13 - H 14 0.00734 0.52685 179. BD*( 1) C 13 - H 15 0.00419 0.53140 180. BD*( 1) C 13 - H 16 0.00585 0.52950 ------------------------------- Total Lewis 74.82415 ( 98.4528%) Valence non-Lewis 0.99262 ( 1.3061%) Rydberg non-Lewis 0.18323 ( 0.2411%) ------------------------------- Total unit 1 76.00000 (100.0000%) Charge unit 1 0.00000 Leave Link 607 at Wed Oct 9 13:22:15 2024, MaxMem= 104857600 cpu: 5.7 elap: 0.4 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed Oct 9 13:22:15 2024, MaxMem= 104857600 cpu: 2.0 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 9 13:22:15 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Oct 9 13:22:19 2024, MaxMem= 104857600 cpu: 63.3 elap: 4.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l716.exe) Dipole =-1.19862921D-05-3.05172007D-05 1.05135071D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003722814 -0.003547366 -0.000488981 2 6 -0.001562089 -0.001946382 -0.004712253 3 6 0.005130089 -0.000491556 -0.000405886 4 6 0.003022298 -0.002250603 0.003778480 5 8 -0.006604342 -0.000258321 0.001464336 6 8 -0.005340726 0.002711254 -0.007254580 7 8 0.005198162 0.004298551 -0.000565971 8 8 0.003585515 0.002330154 0.008371881 9 6 -0.000668269 -0.000618781 0.001086953 10 1 -0.000435454 0.000586561 0.000495412 11 1 0.000195193 -0.000209555 0.000776511 12 1 -0.000882942 -0.000507245 0.000186254 13 6 0.000755549 0.000370085 -0.001142228 14 1 -0.000068240 0.000862973 -0.000172962 15 1 -0.000132993 0.000030763 -0.000816276 16 1 0.000976811 0.000235891 -0.000247144 17 1 0.000135474 -0.000830816 -0.000235042 18 1 0.000418778 -0.000765607 -0.000118505 ------------------------------------------------------------------- Cartesian Forces: Max 0.008371881 RMS 0.002685608 Leave Link 716 at Wed Oct 9 13:22:19 2024, MaxMem= 104857600 cpu: 0.4 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009405326 RMS 0.002336594 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23366D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00562 0.00562 0.00745 0.00818 0.01028 Eigenvalues --- 0.01228 0.01928 0.04879 0.04896 0.05146 Eigenvalues --- 0.05425 0.05815 0.05815 0.05873 0.05873 Eigenvalues --- 0.08403 0.08455 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16848 0.17528 Eigenvalues --- 0.19487 0.20786 0.23748 0.25000 0.25000 Eigenvalues --- 0.28452 0.29190 0.30810 0.30810 0.32853 Eigenvalues --- 0.32854 0.33735 0.33735 0.33791 0.33791 Eigenvalues --- 0.33881 0.33881 0.36166 0.37637 0.49706 Eigenvalues --- 0.53905 1.03481 1.03483 RFO step: Lambda=-9.77811249D-04 EMin= 5.61676233D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01628975 RMS(Int)= 0.00005400 Iteration 2 RMS(Cart)= 0.00008499 RMS(Int)= 0.00002234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002234 ITry= 1 IFail=0 DXMaxC= 4.45D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88920 -0.00303 0.00000 -0.00972 -0.00974 2.87947 R2 2.56110 -0.00856 0.00000 -0.01581 -0.01582 2.54528 R3 2.27275 -0.00940 0.00000 -0.00907 -0.00907 2.26368 R4 2.88920 -0.00303 0.00000 -0.00972 -0.00974 2.87946 R5 2.73919 -0.00753 0.00000 -0.02005 -0.02003 2.71916 R6 2.86376 -0.00317 0.00000 -0.01025 -0.01025 2.85351 R7 2.09310 -0.00086 0.00000 -0.00262 -0.00262 2.09048 R8 2.56110 -0.00856 0.00000 -0.01581 -0.01582 2.54528 R9 2.27276 -0.00941 0.00000 -0.00908 -0.00908 2.26368 R10 2.73919 -0.00753 0.00000 -0.02005 -0.02003 2.71916 R11 2.86377 -0.00317 0.00000 -0.01025 -0.01025 2.85352 R12 2.09308 -0.00086 0.00000 -0.00260 -0.00260 2.09048 R13 2.07780 -0.00082 0.00000 -0.00242 -0.00242 2.07538 R14 2.07532 -0.00076 0.00000 -0.00224 -0.00224 2.07308 R15 2.07684 -0.00096 0.00000 -0.00283 -0.00283 2.07401 R16 2.07780 -0.00082 0.00000 -0.00242 -0.00242 2.07538 R17 2.07532 -0.00076 0.00000 -0.00224 -0.00224 2.07308 R18 2.07684 -0.00096 0.00000 -0.00283 -0.00283 2.07401 A1 2.00712 0.00050 0.00000 0.00027 0.00018 2.00729 A2 2.16664 -0.00022 0.00000 -0.00003 -0.00007 2.16657 A3 2.10941 -0.00029 0.00000 -0.00032 -0.00036 2.10905 A4 1.93168 0.00041 0.00000 -0.00177 -0.00179 1.92989 A5 1.96721 -0.00044 0.00000 -0.00342 -0.00341 1.96380 A6 1.87555 -0.00001 0.00000 0.00142 0.00141 1.87696 A7 1.87984 -0.00043 0.00000 -0.00176 -0.00178 1.87806 A8 1.88754 0.00021 0.00000 0.00298 0.00299 1.89053 A9 1.92081 0.00029 0.00000 0.00288 0.00288 1.92369 A10 2.00710 0.00051 0.00000 0.00027 0.00018 2.00728 A11 2.16667 -0.00022 0.00000 -0.00004 -0.00008 2.16659 A12 2.10941 -0.00029 0.00000 -0.00031 -0.00036 2.10905 A13 1.93172 0.00041 0.00000 -0.00178 -0.00180 1.92992 A14 1.96719 -0.00044 0.00000 -0.00342 -0.00340 1.96379 A15 1.87555 -0.00001 0.00000 0.00142 0.00141 1.87696 A16 1.87982 -0.00043 0.00000 -0.00175 -0.00177 1.87805 A17 1.88754 0.00021 0.00000 0.00297 0.00298 1.89052 A18 1.92081 0.00029 0.00000 0.00288 0.00288 1.92369 A19 2.06089 -0.00124 0.00000 -0.00919 -0.00920 2.05169 A20 2.06086 -0.00124 0.00000 -0.00919 -0.00919 2.05167 A21 1.92481 -0.00031 0.00000 -0.00170 -0.00170 1.92311 A22 1.91409 -0.00033 0.00000 -0.00206 -0.00207 1.91203 A23 1.91812 -0.00042 0.00000 -0.00278 -0.00279 1.91534 A24 1.89051 0.00036 0.00000 0.00252 0.00252 1.89303 A25 1.90442 0.00038 0.00000 0.00247 0.00247 1.90689 A26 1.91160 0.00033 0.00000 0.00168 0.00167 1.91328 A27 1.92481 -0.00031 0.00000 -0.00170 -0.00170 1.92311 A28 1.91409 -0.00033 0.00000 -0.00206 -0.00207 1.91203 A29 1.91813 -0.00042 0.00000 -0.00279 -0.00279 1.91534 A30 1.89051 0.00036 0.00000 0.00252 0.00252 1.89303 A31 1.90442 0.00038 0.00000 0.00247 0.00247 1.90689 A32 1.91160 0.00033 0.00000 0.00168 0.00168 1.91328 D1 0.70353 0.00071 0.00000 0.01939 0.01940 0.72293 D2 2.80997 0.00015 0.00000 0.01352 0.01353 2.82350 D3 -1.35399 0.00024 0.00000 0.01596 0.01597 -1.33802 D4 -2.44234 0.00046 0.00000 -0.00100 -0.00099 -2.44333 D5 -0.33591 -0.00009 0.00000 -0.00687 -0.00685 -0.34276 D6 1.78332 -0.00001 0.00000 -0.00443 -0.00441 1.77890 D7 0.11221 0.00052 0.00000 -0.00604 -0.00599 0.10622 D8 -3.02525 0.00076 0.00000 0.01362 0.01366 -3.01159 D9 0.70372 0.00071 0.00000 0.01934 0.01935 0.72307 D10 -2.44215 0.00046 0.00000 -0.00109 -0.00107 -2.44323 D11 2.81016 0.00015 0.00000 0.01346 0.01348 2.82363 D12 -0.33571 -0.00010 0.00000 -0.00696 -0.00695 -0.34266 D13 -1.35379 0.00024 0.00000 0.01590 0.01591 -1.33787 D14 1.78353 -0.00001 0.00000 -0.00453 -0.00451 1.77902 D15 -0.81566 -0.00017 0.00000 -0.00884 -0.00880 -0.82446 D16 -2.97328 0.00040 0.00000 -0.00229 -0.00226 -2.97554 D17 1.23451 0.00018 0.00000 -0.00636 -0.00633 1.22818 D18 -1.05868 -0.00002 0.00000 0.00265 0.00265 -1.05603 D19 1.02185 0.00003 0.00000 0.00342 0.00342 1.02527 D20 3.12423 -0.00003 0.00000 0.00245 0.00245 3.12667 D21 1.07718 -0.00008 0.00000 -0.00302 -0.00302 1.07416 D22 -3.12548 -0.00004 0.00000 -0.00225 -0.00225 -3.12773 D23 -1.02310 -0.00010 0.00000 -0.00322 -0.00322 -1.02633 D24 3.13118 0.00008 0.00000 0.00112 0.00112 3.13230 D25 -1.07148 0.00012 0.00000 0.00189 0.00189 -1.06959 D26 1.03089 0.00007 0.00000 0.00092 0.00092 1.03181 D27 0.11202 0.00052 0.00000 -0.00599 -0.00594 0.10608 D28 -3.02545 0.00076 0.00000 0.01370 0.01374 -3.01170 D29 -0.81547 -0.00017 0.00000 -0.00889 -0.00884 -0.82431 D30 -2.97308 0.00040 0.00000 -0.00234 -0.00232 -2.97540 D31 1.23472 0.00017 0.00000 -0.00641 -0.00639 1.22833 D32 -1.05871 -0.00002 0.00000 0.00265 0.00265 -1.05606 D33 1.02182 0.00003 0.00000 0.00342 0.00342 1.02524 D34 3.12420 -0.00003 0.00000 0.00245 0.00245 3.12665 D35 1.07717 -0.00008 0.00000 -0.00301 -0.00301 1.07415 D36 -3.12549 -0.00004 0.00000 -0.00224 -0.00224 -3.12773 D37 -1.02311 -0.00010 0.00000 -0.00322 -0.00322 -1.02632 D38 3.13116 0.00008 0.00000 0.00112 0.00112 3.13228 D39 -1.07150 0.00012 0.00000 0.00189 0.00189 -1.06960 D40 1.03088 0.00007 0.00000 0.00092 0.00092 1.03180 Item Value Threshold Converged? Maximum Force 0.009405 0.000450 NO RMS Force 0.002337 0.000300 NO Maximum Displacement 0.044501 0.001800 NO RMS Displacement 0.016325 0.001200 NO Predicted change in Energy=-4.913332D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 9 13:22:19 2024, MaxMem= 104857600 cpu: 0.4 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009711 -0.013491 0.008456 2 6 0 0.004374 -0.000559 2.391184 3 6 0 1.527962 -0.012113 2.372629 4 6 0 1.209605 0.906525 0.197219 5 8 0 2.086406 0.391671 1.215368 6 8 0 2.209241 -0.325527 3.306742 7 8 0 -0.520275 -0.499085 1.147521 8 8 0 -0.468353 -0.284934 -1.055832 9 6 0 2.020839 1.065519 -1.066416 10 1 0 2.408290 0.091211 -1.393128 11 1 0 1.384427 1.471047 -1.862652 12 1 0 2.861781 1.746710 -0.883816 13 6 0 -0.566899 -0.850141 3.501138 14 1 0 -0.252620 -1.895283 3.378482 15 1 0 -0.197426 -0.487484 4.468317 16 1 0 -1.662967 -0.797119 3.481912 17 1 0 0.827028 1.888990 0.532104 18 1 0 -0.319680 1.050584 2.508826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.382769 0.000000 3 C 2.809699 1.523745 0.000000 4 C 1.523748 2.662492 2.382783 0.000000 5 O 2.435868 2.423064 1.346906 1.438916 0.000000 6 O 3.976681 2.409417 1.197888 3.490896 2.214342 7 O 1.346906 1.438917 2.435838 2.423076 2.755510 8 O 1.197888 3.490882 3.976689 2.409410 3.484671 9 C 2.522746 4.142179 3.637479 1.510018 2.380106 10 H 2.780033 4.484222 3.868667 2.151927 2.645399 11 H 2.755856 4.708003 4.489764 2.142970 3.336470 12 H 3.468251 4.684373 3.934078 2.145748 2.616087 13 C 3.637484 1.510013 2.522749 4.142188 3.715759 14 H 3.868725 2.151925 2.780025 4.484268 3.921767 15 H 4.489759 2.142966 2.755875 4.708001 4.070685 16 H 3.934059 2.145746 3.468252 4.684366 4.539630 17 H 2.135801 2.775487 2.737341 1.106233 2.072401 18 H 2.737262 1.106233 2.135804 2.775426 2.810062 6 7 8 9 10 6 O 0.000000 7 O 3.484626 0.000000 8 O 5.118907 2.214344 0.000000 9 C 4.592931 3.715745 2.831945 0.000000 10 H 4.722508 3.921714 2.920673 1.098243 0.000000 11 H 5.534495 4.070682 2.677167 1.097025 1.781206 12 H 4.720250 4.539629 3.904736 1.097519 1.790456 13 C 2.831953 2.380111 4.592945 5.588263 5.804458 14 H 2.920623 2.645409 4.722594 5.804488 5.813335 15 H 2.677224 3.336473 5.534496 6.161638 6.440589 16 H 3.904751 2.616094 4.720228 6.142242 6.413290 17 H 3.809622 2.810136 2.987557 2.158368 3.072283 18 H 2.987607 2.072405 3.809527 4.273242 4.856692 11 12 13 14 15 11 H 0.000000 12 H 1.793512 0.000000 13 C 6.161642 6.142255 0.000000 14 H 6.440620 6.413329 1.098243 0.000000 15 H 6.813169 6.557111 1.097026 1.781203 0.000000 16 H 6.557100 6.782625 1.097519 1.790458 1.793511 17 H 2.494039 2.483001 4.273292 4.856771 4.710722 18 H 4.710689 4.702797 2.158369 3.072284 2.494034 16 17 18 16 H 0.000000 17 H 4.702831 0.000000 18 H 2.483007 2.434192 0.000000 Stoichiometry C6H8O4 Framework group C1[X(C6H8O4)] Deg. of freedom 48 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.26D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026536 -0.959076 -0.069361 2 6 0 1.248616 -0.461699 0.434510 3 6 0 1.026538 0.959072 -0.069364 4 6 0 -1.248624 0.461692 0.434526 5 8 0 -0.260756 1.352867 -0.113565 6 8 0 1.908298 1.705629 -0.385732 7 8 0 0.260765 -1.352840 -0.113668 8 8 0 -1.908304 -1.705641 -0.385685 9 6 0 -2.608353 1.001821 0.060962 10 1 0 -2.720042 1.024657 -1.031348 11 1 0 -3.388368 0.351878 0.476433 12 1 0 -2.725379 2.018251 0.458107 13 6 0 2.608360 -1.001823 0.061007 14 1 0 2.720118 -1.024615 -1.031297 15 1 0 3.388355 -0.351902 0.476550 16 1 0 2.725356 -2.018268 0.458122 17 1 0 -1.131907 0.447410 1.534491 18 1 0 1.131834 -0.447444 1.534470 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2028846 1.2033664 0.8229014 Leave Link 202 at Wed Oct 9 13:22:19 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 20 primitive shells out of 260 were deleted. There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 180 symmetry adapted basis functions of A symmetry. 180 basis functions, 386 primitive gaussians, 190 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 564.4795988637 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.0095869453 Hartrees. Nuclear repulsion after empirical dispersion term = 564.4700119184 Hartrees. Leave Link 301 at Wed Oct 9 13:22:20 2024, MaxMem= 104857600 cpu: 0.7 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 180 RedAO= T EigKep= 2.40D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 18 MxSgA2= 18. Leave Link 302 at Wed Oct 9 13:22:20 2024, MaxMem= 104857600 cpu: 3.0 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 9 13:22:20 2024, MaxMem= 104857600 cpu: 0.5 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe) Initial guess from the checkpoint file: "lactide.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 -0.000440 Ang= 0.05 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -513.059258558347 Leave Link 401 at Wed Oct 9 13:22:21 2024, MaxMem= 104857600 cpu: 12.4 elap: 0.8 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104779818 LenY= 104743277 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -534.232732595373 DIIS: error= 7.44D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -534.232732595373 IErMin= 1 ErrMin= 7.44D-04 ErrMax= 7.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-04 BMatP= 2.71D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.44D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.887 Goal= None Shift= 0.000 RMSDP=1.33D-04 MaxDP=1.67D-03 OVMax= 3.08D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 1.33D-04 CP: 1.00D+00 E= -534.233089236101 Delta-E= -0.000356640728 Rises=F Damp=F DIIS: error= 2.07D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -534.233089236101 IErMin= 2 ErrMin= 2.07D-04 ErrMax= 2.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 2.71D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 Coeff-Com: 0.588D-02 0.994D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.587D-02 0.994D+00 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=3.99D-05 MaxDP=6.99D-04 DE=-3.57D-04 OVMax= 1.23D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.56D-05 CP: 1.00D+00 1.13D+00 E= -534.233105868723 Delta-E= -0.000016632622 Rises=F Damp=F DIIS: error= 1.93D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -534.233105868723 IErMin= 3 ErrMin= 1.93D-04 ErrMax= 1.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.74D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03 Coeff-Com: -0.653D-01 0.434D+00 0.632D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.652D-01 0.433D+00 0.633D+00 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=4.47D-04 DE=-1.66D-05 OVMax= 8.19D-04 Cycle 4 Pass 0 IDiag 1: RMSU= 1.47D-05 CP: 1.00D+00 1.20D+00 7.82D-01 E= -534.233113327693 Delta-E= -0.000007458970 Rises=F Damp=F DIIS: error= 8.30D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -534.233113327693 IErMin= 4 ErrMin= 8.30D-05 ErrMax= 8.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-06 BMatP= 1.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-01 0.144D+00 0.368D+00 0.526D+00 Coeff: -0.375D-01 0.144D+00 0.368D+00 0.526D+00 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=6.02D-06 MaxDP=2.07D-04 DE=-7.46D-06 OVMax= 2.70D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -534.233134986515 Delta-E= -0.000021658823 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -534.233134986515 IErMin= 1 ErrMin= 2.19D-05 ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-07 BMatP= 1.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=6.02D-06 MaxDP=2.07D-04 DE=-2.17D-05 OVMax= 1.02D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.13D-06 CP: 1.00D+00 E= -534.233135180796 Delta-E= -0.000000194281 Rises=F Damp=F DIIS: error= 8.56D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -534.233135180796 IErMin= 2 ErrMin= 8.56D-06 ErrMax= 8.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-08 BMatP= 1.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D+00 0.844D+00 Coeff: 0.156D+00 0.844D+00 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=3.57D-05 DE=-1.94D-07 OVMax= 3.93D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.15D-06 CP: 1.00D+00 1.05D+00 E= -534.233135194805 Delta-E= -0.000000014008 Rises=F Damp=F DIIS: error= 7.54D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -534.233135194805 IErMin= 3 ErrMin= 7.54D-06 ErrMax= 7.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 2.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-01 0.447D+00 0.609D+00 Coeff: -0.559D-01 0.447D+00 0.609D+00 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=6.42D-07 MaxDP=2.56D-05 DE=-1.40D-08 OVMax= 3.19D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.80D-07 CP: 1.00D+00 1.10D+00 6.94D-01 E= -534.233135207829 Delta-E= -0.000000013024 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -534.233135207829 IErMin= 4 ErrMin= 2.46D-06 ErrMax= 2.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 1.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-01 0.152D+00 0.313D+00 0.575D+00 Coeff: -0.398D-01 0.152D+00 0.313D+00 0.575D+00 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=1.96D-07 MaxDP=3.57D-06 DE=-1.30D-08 OVMax= 8.34D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.70D-07 CP: 1.00D+00 1.11D+00 7.58D-01 8.98D-01 E= -534.233135209276 Delta-E= -0.000000001447 Rises=F Damp=F DIIS: error= 4.94D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -534.233135209276 IErMin= 5 ErrMin= 4.94D-07 ErrMax= 4.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-11 BMatP= 1.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.959D-03-0.399D-01-0.294D-01 0.878D-01 0.981D+00 Coeff: 0.959D-03-0.399D-01-0.294D-01 0.878D-01 0.981D+00 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=9.39D-08 MaxDP=2.11D-06 DE=-1.45D-09 OVMax= 6.12D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.34D-08 CP: 1.00D+00 1.11D+00 7.83D-01 1.04D+00 1.18D+00 E= -534.233135209421 Delta-E= -0.000000000145 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -534.233135209421 IErMin= 6 ErrMin= 2.15D-07 ErrMax= 2.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-11 BMatP= 6.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-02-0.372D-01-0.499D-01-0.282D-01 0.472D+00 0.639D+00 Coeff: 0.491D-02-0.372D-01-0.499D-01-0.282D-01 0.472D+00 0.639D+00 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=3.07D-08 MaxDP=7.12D-07 DE=-1.45D-10 OVMax= 1.73D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.94D-08 CP: 1.00D+00 1.11D+00 7.92D-01 1.07D+00 1.27D+00 CP: 9.35D-01 E= -534.233135209427 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 7.09D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -534.233135209427 IErMin= 7 ErrMin= 7.09D-08 ErrMax= 7.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-12 BMatP= 2.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.491D-02-0.885D-02-0.195D-01 0.941D-02 0.177D+00 Coeff-Com: 0.846D+00 Coeff: 0.114D-02-0.491D-02-0.885D-02-0.195D-01 0.941D-02 0.177D+00 Coeff: 0.846D+00 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=2.48D-07 DE=-5.46D-12 OVMax= 1.13D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.92D-09 CP: 1.00D+00 1.11D+00 7.94D-01 1.08D+00 1.30D+00 CP: 1.08D+00 1.21D+00 E= -534.233135209441 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 2.84D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -534.233135209441 IErMin= 8 ErrMin= 2.84D-08 ErrMax= 2.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-13 BMatP= 1.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.634D-03 0.586D-02 0.725D-02-0.805D-03-0.878D-01-0.697D-01 Coeff-Com: 0.226D+00 0.920D+00 Coeff: -0.634D-03 0.586D-02 0.725D-02-0.805D-03-0.878D-01-0.697D-01 Coeff: 0.226D+00 0.920D+00 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=6.86D-09 MaxDP=1.42D-07 DE=-1.48D-11 OVMax= 6.18D-07 SCF Done: E(RwB97XD) = -534.233135209 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0059 KE= 5.310918109067D+02 PE=-2.379359888677D+03 EE= 7.495649306421D+02 Leave Link 502 at Wed Oct 9 13:22:37 2024, MaxMem= 104857600 cpu: 265.2 elap: 16.6 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed Oct 9 13:22:37 2024, MaxMem= 104857600 cpu: 2.0 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 9 13:22:37 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Oct 9 13:22:41 2024, MaxMem= 104857600 cpu: 63.4 elap: 4.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l716.exe) Dipole =-2.98285806D-06-1.83676911D-05 1.04396137D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003144483 0.001155646 0.000675638 2 6 -0.001316857 -0.002119283 -0.001761601 3 6 0.001720906 0.002949355 0.000239119 4 6 0.002536174 -0.001387997 0.000980526 5 8 -0.001781014 -0.000468556 -0.000132433 6 8 0.000040645 -0.001198522 0.000511815 7 8 0.001706413 0.000678740 0.000177845 8 8 0.000610545 -0.000678980 -0.000929943 9 6 -0.000333130 0.000536036 -0.000665031 10 1 -0.000011802 0.000020941 0.000003767 11 1 0.000216564 0.000016671 -0.000169127 12 1 0.000086372 0.000026559 -0.000110675 13 6 0.000033921 0.000324074 0.000857415 14 1 -0.000003721 0.000023320 0.000005939 15 1 -0.000159475 -0.000181121 0.000132493 16 1 -0.000069728 -0.000074597 0.000099968 17 1 -0.000296545 0.000179008 -0.000273088 18 1 0.000165215 0.000198705 0.000357373 ------------------------------------------------------------------- Cartesian Forces: Max 0.003144483 RMS 0.001004826 Leave Link 716 at Wed Oct 9 13:22:41 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001008153 RMS 0.000400919 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .40092D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.23D-04 DEPred=-4.91D-04 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 6.92D-02 DXNew= 5.0454D-01 2.0758D-01 Trust test= 8.60D-01 RLast= 6.92D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00562 0.00562 0.00762 0.00820 0.01129 Eigenvalues --- 0.01232 0.02012 0.04923 0.04991 0.05142 Eigenvalues --- 0.05479 0.05839 0.05840 0.05895 0.05896 Eigenvalues --- 0.08399 0.08462 0.15962 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16101 0.16787 0.17390 Eigenvalues --- 0.19648 0.20726 0.23982 0.24879 0.24994 Eigenvalues --- 0.28427 0.29656 0.30810 0.31881 0.32854 Eigenvalues --- 0.32947 0.33713 0.33735 0.33791 0.33834 Eigenvalues --- 0.33881 0.33887 0.35332 0.36160 0.49629 Eigenvalues --- 0.51853 1.03482 1.03976 RFO step: Lambda=-3.24071996D-04 EMin= 5.61637388D-03 Quartic linear search produced a step of -0.12432. Iteration 1 RMS(Cart)= 0.01529155 RMS(Int)= 0.00037226 Iteration 2 RMS(Cart)= 0.00034268 RMS(Int)= 0.00026062 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00026062 ITry= 1 IFail=0 DXMaxC= 5.51D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87947 0.00084 0.00121 -0.00207 -0.00084 2.87863 R2 2.54528 -0.00025 0.00197 -0.00779 -0.00582 2.53947 R3 2.26368 0.00074 0.00113 -0.00361 -0.00248 2.26120 R4 2.87946 0.00084 0.00121 -0.00207 -0.00083 2.87863 R5 2.71916 -0.00044 0.00249 -0.01034 -0.00788 2.71128 R6 2.85351 0.00083 0.00127 -0.00244 -0.00116 2.85235 R7 2.09048 0.00018 0.00033 -0.00075 -0.00042 2.09005 R8 2.54528 -0.00025 0.00197 -0.00779 -0.00582 2.53947 R9 2.26368 0.00074 0.00113 -0.00361 -0.00248 2.26120 R10 2.71916 -0.00044 0.00249 -0.01035 -0.00789 2.71127 R11 2.85352 0.00083 0.00127 -0.00244 -0.00117 2.85235 R12 2.09048 0.00018 0.00032 -0.00074 -0.00042 2.09006 R13 2.07538 -0.00002 0.00030 -0.00120 -0.00089 2.07448 R14 2.07308 -0.00000 0.00028 -0.00105 -0.00077 2.07231 R15 2.07401 0.00007 0.00035 -0.00115 -0.00080 2.07321 R16 2.07538 -0.00002 0.00030 -0.00120 -0.00089 2.07448 R17 2.07308 -0.00000 0.00028 -0.00105 -0.00077 2.07231 R18 2.07401 0.00007 0.00035 -0.00115 -0.00079 2.07322 A1 2.00729 -0.00047 -0.00002 0.00135 0.00046 2.00775 A2 2.16657 -0.00027 0.00001 -0.00159 -0.00263 2.16394 A3 2.10905 0.00076 0.00004 0.00197 0.00095 2.11001 A4 1.92989 -0.00018 0.00022 0.00244 0.00273 1.93261 A5 1.96380 0.00002 0.00042 -0.00216 -0.00181 1.96200 A6 1.87696 -0.00012 -0.00018 -0.00261 -0.00277 1.87419 A7 1.87806 0.00054 0.00022 0.00250 0.00272 1.88078 A8 1.89053 -0.00002 -0.00037 0.00233 0.00195 1.89247 A9 1.92369 -0.00026 -0.00036 -0.00236 -0.00272 1.92098 A10 2.00728 -0.00047 -0.00002 0.00136 0.00047 2.00775 A11 2.16659 -0.00027 0.00001 -0.00160 -0.00264 2.16395 A12 2.10905 0.00076 0.00004 0.00197 0.00095 2.11000 A13 1.92992 -0.00018 0.00022 0.00242 0.00271 1.93263 A14 1.96379 0.00002 0.00042 -0.00215 -0.00180 1.96199 A15 1.87696 -0.00012 -0.00017 -0.00261 -0.00276 1.87419 A16 1.87805 0.00054 0.00022 0.00251 0.00273 1.88078 A17 1.89052 -0.00002 -0.00037 0.00233 0.00194 1.89247 A18 1.92369 -0.00026 -0.00036 -0.00236 -0.00271 1.92098 A19 2.05169 0.00101 0.00114 0.00259 0.00383 2.05553 A20 2.05167 0.00101 0.00114 0.00261 0.00384 2.05552 A21 1.92311 -0.00010 0.00021 -0.00149 -0.00128 1.92183 A22 1.91203 0.00039 0.00026 0.00138 0.00164 1.91367 A23 1.91534 0.00012 0.00035 -0.00072 -0.00037 1.91496 A24 1.89303 -0.00014 -0.00031 0.00053 0.00021 1.89325 A25 1.90689 -0.00006 -0.00031 0.00043 0.00012 1.90701 A26 1.91328 -0.00022 -0.00021 -0.00012 -0.00032 1.91295 A27 1.92311 -0.00010 0.00021 -0.00149 -0.00128 1.92183 A28 1.91203 0.00039 0.00026 0.00138 0.00164 1.91367 A29 1.91534 0.00012 0.00035 -0.00072 -0.00038 1.91496 A30 1.89303 -0.00014 -0.00031 0.00053 0.00021 1.89324 A31 1.90689 -0.00006 -0.00031 0.00043 0.00012 1.90702 A32 1.91328 -0.00022 -0.00021 -0.00012 -0.00032 1.91295 D1 0.72293 -0.00080 -0.00241 -0.03308 -0.03546 0.68747 D2 2.82350 -0.00022 -0.00168 -0.02963 -0.03130 2.79220 D3 -1.33802 -0.00061 -0.00199 -0.03570 -0.03767 -1.37569 D4 -2.44333 0.00019 0.00012 0.04725 0.04732 -2.39601 D5 -0.34276 0.00077 0.00085 0.05070 0.05148 -0.29128 D6 1.77890 0.00038 0.00055 0.04463 0.04511 1.82401 D7 0.10622 0.00042 0.00074 0.04051 0.04122 0.14744 D8 -3.01159 -0.00051 -0.00170 -0.03687 -0.03871 -3.05030 D9 0.72307 -0.00080 -0.00241 -0.03317 -0.03555 0.68752 D10 -2.44323 0.00019 0.00013 0.04725 0.04733 -2.39590 D11 2.82363 -0.00022 -0.00168 -0.02973 -0.03138 2.79225 D12 -0.34266 0.00077 0.00086 0.05069 0.05149 -0.29117 D13 -1.33787 -0.00061 -0.00198 -0.03580 -0.03776 -1.37564 D14 1.77902 0.00038 0.00056 0.04462 0.04511 1.82413 D15 -0.82446 0.00020 0.00109 -0.01079 -0.00980 -0.83426 D16 -2.97554 -0.00007 0.00028 -0.01129 -0.01107 -2.98662 D17 1.22818 -0.00006 0.00079 -0.01117 -0.01044 1.21774 D18 -1.05603 -0.00018 -0.00033 -0.00264 -0.00297 -1.05900 D19 1.02527 -0.00017 -0.00043 -0.00204 -0.00247 1.02279 D20 3.12667 -0.00012 -0.00030 -0.00177 -0.00208 3.12459 D21 1.07416 -0.00002 0.00038 0.00078 0.00118 1.07533 D22 -3.12773 -0.00000 0.00028 0.00138 0.00167 -3.12606 D23 -1.02633 0.00005 0.00040 0.00165 0.00207 -1.02426 D24 3.13230 0.00014 -0.00014 0.00374 0.00360 3.13589 D25 -1.06959 0.00015 -0.00024 0.00434 0.00409 -1.06550 D26 1.03181 0.00020 -0.00011 0.00461 0.00449 1.03630 D27 0.10608 0.00042 0.00074 0.04061 0.04130 0.14738 D28 -3.01170 -0.00051 -0.00171 -0.03686 -0.03872 -3.05042 D29 -0.82431 0.00020 0.00110 -0.01088 -0.00989 -0.83420 D30 -2.97540 -0.00007 0.00029 -0.01139 -0.01116 -2.98656 D31 1.22833 -0.00006 0.00079 -0.01126 -0.01053 1.21780 D32 -1.05606 -0.00018 -0.00033 -0.00262 -0.00296 -1.05902 D33 1.02524 -0.00016 -0.00043 -0.00203 -0.00246 1.02278 D34 3.12665 -0.00012 -0.00030 -0.00176 -0.00207 3.12458 D35 1.07415 -0.00002 0.00037 0.00078 0.00118 1.07533 D36 -3.12773 -0.00000 0.00028 0.00138 0.00167 -3.12606 D37 -1.02632 0.00005 0.00040 0.00165 0.00206 -1.02426 D38 3.13228 0.00014 -0.00014 0.00375 0.00360 3.13588 D39 -1.06960 0.00015 -0.00024 0.00434 0.00410 -1.06551 D40 1.03180 0.00020 -0.00011 0.00461 0.00449 1.03629 Item Value Threshold Converged? Maximum Force 0.001008 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.055073 0.001800 NO RMS Displacement 0.015276 0.001200 NO Predicted change in Energy=-1.780820D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 9 13:22:42 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003622 0.013732 0.013421 2 6 0 -0.001490 0.005161 2.392723 3 6 0 1.521718 0.017030 2.380213 4 6 0 1.210668 0.914626 0.198757 5 8 0 2.077936 0.395001 1.216756 6 8 0 2.200928 -0.336537 3.299699 7 8 0 -0.515738 -0.491129 1.148641 8 8 0 -0.454283 -0.290508 -1.052476 9 6 0 2.020238 1.057008 -1.067188 10 1 0 2.392467 0.075884 -1.389583 11 1 0 1.389093 1.468252 -1.864124 12 1 0 2.871105 1.726300 -0.889147 13 6 0 -0.561263 -0.856112 3.498682 14 1 0 -0.231427 -1.895402 3.371470 15 1 0 -0.199267 -0.492814 4.467985 16 1 0 -1.657539 -0.819154 3.477799 17 1 0 0.840983 1.904308 0.526059 18 1 0 -0.339062 1.050873 2.518368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.379319 0.000000 3 C 2.815737 1.523305 0.000000 4 C 1.523306 2.666448 2.379324 0.000000 5 O 2.434392 2.420514 1.343828 1.434742 0.000000 6 O 3.972701 2.406243 1.196574 3.487387 2.211092 7 O 1.343828 1.434746 2.434383 2.420518 2.741716 8 O 1.196576 3.487383 3.972721 2.406241 3.468641 9 C 2.520347 4.143036 3.635196 1.509401 2.378651 10 H 2.777323 4.476815 3.869500 2.150107 2.644573 11 H 2.753263 4.711168 4.487541 2.143318 3.334395 12 H 3.465771 4.688794 3.928252 2.144621 2.614632 13 C 3.635195 1.509398 2.520349 4.143038 3.706460 14 H 3.869519 2.150106 2.777320 4.476830 3.901525 15 H 4.487539 2.143316 2.753275 4.711169 4.067476 16 H 3.928239 2.144618 3.465772 4.688788 4.532137 17 H 2.133174 2.793018 2.731868 1.106013 2.070053 18 H 2.731838 1.106009 2.133172 2.792995 2.822453 6 7 8 9 10 6 O 0.000000 7 O 3.468605 0.000000 8 O 5.098401 2.211095 0.000000 9 C 4.587409 3.706454 2.817671 0.000000 10 H 4.711278 3.901505 2.889960 1.097770 0.000000 11 H 5.530046 4.067470 2.673957 1.096619 1.780629 12 H 4.717082 4.532138 3.892608 1.097098 1.789806 13 C 2.817667 2.378650 4.587417 5.583130 5.786905 14 H 2.889907 2.644576 4.711332 5.786917 5.782596 15 H 2.673995 3.334396 5.530049 6.161679 6.430521 16 H 3.892609 2.614630 4.717063 6.140272 6.394924 17 H 3.816269 2.822484 2.997783 2.155689 3.069189 18 H 2.997822 2.070057 3.816216 4.292149 4.866614 11 12 13 14 15 11 H 0.000000 12 H 1.792631 0.000000 13 C 6.161676 6.140281 0.000000 14 H 6.430528 6.394942 1.097770 0.000000 15 H 6.816470 6.561289 1.096619 1.780627 0.000000 16 H 6.561276 6.786617 1.097098 1.789807 1.792630 17 H 2.490691 2.481106 4.292167 4.866643 4.729386 18 H 4.729372 4.729961 2.155686 3.069186 2.490687 16 17 18 16 H 0.000000 17 H 4.729971 0.000000 18 H 2.481107 2.467823 0.000000 Stoichiometry C6H8O4 Framework group C1[X(C6H8O4)] Deg. of freedom 48 Full point group C1 NOp 1 RotChk: IX=3 Diff= 2.97D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.025033 -0.965086 -0.042325 2 6 0 1.250373 -0.462655 0.438557 3 6 0 1.025038 0.965091 -0.042300 4 6 0 -1.250377 0.462651 0.438557 5 8 0 -0.261965 1.345603 -0.110917 6 8 0 1.902003 1.697283 -0.398134 7 8 0 0.261971 -1.345586 -0.110978 8 8 0 -1.902008 -1.697299 -0.398094 9 6 0 -2.608884 0.993254 0.049701 10 1 0 -2.712622 1.000608 -1.043132 11 1 0 -3.390418 0.348057 0.468625 12 1 0 -2.730664 2.014457 0.431721 13 6 0 2.608886 -0.993253 0.049725 14 1 0 2.712661 -1.000570 -1.043104 15 1 0 3.390412 -0.348076 0.468695 16 1 0 2.730648 -2.014469 0.431716 17 1 0 -1.144531 0.461101 1.539492 18 1 0 1.144494 -0.461131 1.539485 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2166206 1.2043128 0.8260519 Leave Link 202 at Wed Oct 9 13:22:42 2024, MaxMem= 104857600 cpu: 0.2 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 20 primitive shells out of 260 were deleted. There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 180 symmetry adapted basis functions of A symmetry. 180 basis functions, 386 primitive gaussians, 190 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 565.2762332263 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.0095857879 Hartrees. Nuclear repulsion after empirical dispersion term = 565.2666474384 Hartrees. Leave Link 301 at Wed Oct 9 13:22:42 2024, MaxMem= 104857600 cpu: 0.7 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 180 RedAO= T EigKep= 2.41D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 18 MxSgA2= 18. Leave Link 302 at Wed Oct 9 13:22:42 2024, MaxMem= 104857600 cpu: 3.0 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 9 13:22:42 2024, MaxMem= 104857600 cpu: 0.5 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe) Initial guess from the checkpoint file: "lactide.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000737 Ang= 0.08 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -513.056434483728 Leave Link 401 at Wed Oct 9 13:22:43 2024, MaxMem= 104857600 cpu: 12.3 elap: 0.8 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104779818 LenY= 104743277 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -534.230378261772 DIIS: error= 2.29D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -534.230378261772 IErMin= 1 ErrMin= 2.29D-03 ErrMax= 2.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-03 BMatP= 1.43D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.29D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 GapD= 0.888 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.99D-04 MaxDP=5.77D-03 OVMax= 8.89D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.99D-04 CP: 1.00D+00 E= -534.232597796189 Delta-E= -0.002219534417 Rises=F Damp=F DIIS: error= 4.41D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -534.232597796189 IErMin= 2 ErrMin= 4.41D-04 ErrMax= 4.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-05 BMatP= 1.43D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.41D-03 Coeff-Com: -0.188D+00 0.119D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.187D+00 0.119D+01 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=8.74D-05 MaxDP=1.56D-03 DE=-2.22D-03 OVMax= 3.47D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.09D-05 CP: 1.00D+00 1.26D+00 E= -534.232739562376 Delta-E= -0.000141766187 Rises=F Damp=F DIIS: error= 9.27D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -534.232739562376 IErMin= 3 ErrMin= 9.27D-05 ErrMax= 9.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-06 BMatP= 5.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-01 0.129D+00 0.905D+00 Coeff: -0.345D-01 0.129D+00 0.905D+00 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=3.85D-04 DE=-1.42D-04 OVMax= 8.18D-04 Cycle 4 Pass 0 IDiag 1: RMSU= 1.41D-05 CP: 1.00D+00 1.28D+00 1.17D+00 E= -534.232745346857 Delta-E= -0.000005784481 Rises=F Damp=F DIIS: error= 8.55D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -534.232745346857 IErMin= 4 ErrMin= 8.55D-05 ErrMax= 8.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 3.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.533D-02-0.758D-01 0.409D+00 0.661D+00 Coeff: 0.533D-02-0.758D-01 0.409D+00 0.661D+00 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=8.56D-06 MaxDP=2.62D-04 DE=-5.78D-06 OVMax= 6.01D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -534.232777368844 Delta-E= -0.000032021987 Rises=F Damp=F DIIS: error= 3.73D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -534.232777368844 IErMin= 1 ErrMin= 3.73D-05 ErrMax= 3.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-07 BMatP= 5.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=8.56D-06 MaxDP=2.62D-04 DE=-3.20D-05 OVMax= 3.81D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.57D-06 CP: 1.00D+00 E= -534.232777414710 Delta-E= -0.000000045866 Rises=F Damp=F DIIS: error= 5.29D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -534.232777414710 IErMin= 1 ErrMin= 3.73D-05 ErrMax= 5.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-07 BMatP= 5.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.559D+00 0.441D+00 Coeff: 0.559D+00 0.441D+00 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=3.69D-06 MaxDP=1.42D-04 DE=-4.59D-08 OVMax= 1.93D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.03D-06 CP: 1.00D+00 7.25D-01 E= -534.232777987658 Delta-E= -0.000000572948 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -534.232777987658 IErMin= 3 ErrMin= 1.03D-05 ErrMax= 1.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-08 BMatP= 5.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.823D-01 0.801D-01 0.100D+01 Coeff: -0.823D-01 0.801D-01 0.100D+01 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=3.11D-05 DE=-5.73D-07 OVMax= 1.04D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 9.22D-07 CP: 1.00D+00 8.52D-01 1.13D+00 E= -534.232778030645 Delta-E= -0.000000042987 Rises=F Damp=F DIIS: error= 2.20D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -534.232778030645 IErMin= 4 ErrMin= 2.20D-06 ErrMax= 2.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 2.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.509D-01-0.204D-01 0.138D+00 0.933D+00 Coeff: -0.509D-01-0.204D-01 0.138D+00 0.933D+00 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=5.60D-07 MaxDP=1.20D-05 DE=-4.30D-08 OVMax= 4.90D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.91D-07 CP: 1.00D+00 8.81D-01 1.23D+00 1.34D+00 E= -534.232778037013 Delta-E= -0.000000006368 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -534.232778037013 IErMin= 5 ErrMin= 1.18D-06 ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-10 BMatP= 1.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-01-0.178D-01-0.202D+00 0.917D-01 0.111D+01 Coeff: 0.136D-01-0.178D-01-0.202D+00 0.917D-01 0.111D+01 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=3.58D-07 MaxDP=8.43D-06 DE=-6.37D-09 OVMax= 3.15D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.79D-08 CP: 1.00D+00 8.97D-01 1.28D+00 1.63D+00 1.25D+00 E= -534.232778038476 Delta-E= -0.000000001463 Rises=F Damp=F DIIS: error= 4.05D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -534.232778038476 IErMin= 6 ErrMin= 4.05D-07 ErrMax= 4.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-11 BMatP= 3.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D-01-0.644D-02-0.105D+00-0.297D-01 0.510D+00 0.621D+00 Coeff: 0.108D-01-0.644D-02-0.105D+00-0.297D-01 0.510D+00 0.621D+00 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=6.39D-08 MaxDP=1.25D-06 DE=-1.46D-09 OVMax= 4.72D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.76D-08 CP: 1.00D+00 8.99D-01 1.29D+00 1.67D+00 1.32D+00 CP: 1.02D+00 E= -534.232778038559 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -534.232778038559 IErMin= 7 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-12 BMatP= 6.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.601D-03 0.161D-02 0.833D-02-0.223D-01-0.738D-01 0.153D+00 Coeff-Com: 0.933D+00 Coeff: 0.601D-03 0.161D-02 0.833D-02-0.223D-01-0.738D-01 0.153D+00 Coeff: 0.933D+00 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=3.02D-08 MaxDP=6.74D-07 DE=-8.30D-11 OVMax= 2.33D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 9.00D-01 1.29D+00 1.69D+00 1.37D+00 CP: 1.20D+00 1.11D+00 E= -534.232778038596 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 3.74D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -534.232778038596 IErMin= 8 ErrMin= 3.74D-08 ErrMax= 3.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-13 BMatP= 5.88D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.114D-02 0.142D-01 0.861D-03-0.836D-01-0.525D-01 Coeff-Com: 0.220D+00 0.901D+00 Coeff: -0.115D-02 0.114D-02 0.142D-01 0.861D-03-0.836D-01-0.525D-01 Coeff: 0.220D+00 0.901D+00 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=1.05D-08 MaxDP=2.48D-07 DE=-3.75D-11 OVMax= 7.44D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 4.01D-09 CP: 1.00D+00 9.00D-01 1.29D+00 1.69D+00 1.38D+00 CP: 1.27D+00 1.24D+00 1.03D+00 E= -534.232778038597 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.34D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -534.232778038597 IErMin= 9 ErrMin= 1.34D-08 ErrMax= 1.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-14 BMatP= 6.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D-03 0.747D-04 0.207D-02 0.246D-02-0.118D-01-0.244D-01 Coeff-Com: -0.281D-01 0.204D+00 0.856D+00 Coeff: -0.272D-03 0.747D-04 0.207D-02 0.246D-02-0.118D-01-0.244D-01 Coeff: -0.281D-01 0.204D+00 0.856D+00 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=2.14D-09 MaxDP=5.35D-08 DE=-6.82D-13 OVMax= 1.23D-07 SCF Done: E(RwB97XD) = -534.232778039 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0058 KE= 5.311384281272D+02 PE=-2.380980311604D+03 EE= 7.503424579995D+02 Leave Link 502 at Wed Oct 9 13:23:01 2024, MaxMem= 104857600 cpu: 291.9 elap: 18.3 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed Oct 9 13:23:01 2024, MaxMem= 104857600 cpu: 2.0 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 9 13:23:01 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Oct 9 13:23:05 2024, MaxMem= 104857600 cpu: 64.0 elap: 4.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l716.exe) Dipole = 1.87184174D-06 2.96241741D-06 1.07954376D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005591790 -0.006648543 0.000123123 2 6 -0.001468784 0.003271015 0.000908390 3 6 -0.000506995 -0.007994298 -0.003384929 4 6 -0.000896707 0.003538966 0.000606709 5 8 0.000325997 0.001924362 -0.000417504 6 8 0.002154796 0.002111420 0.003905745 7 8 -0.001344973 0.001012856 0.001071765 8 8 -0.003477351 0.001700624 -0.003054676 9 6 0.000022471 0.000296069 -0.000634604 10 1 0.000113257 -0.000236985 -0.000228849 11 1 0.000022036 0.000042046 -0.000272203 12 1 0.000320124 0.000210134 -0.000049293 13 6 -0.000109827 -0.000045088 0.000691534 14 1 0.000081069 -0.000322298 0.000104226 15 1 -0.000006589 -0.000086811 0.000262243 16 1 -0.000372128 -0.000059939 0.000082754 17 1 0.000231982 0.000829899 0.000010289 18 1 -0.000680167 0.000456570 0.000275281 ------------------------------------------------------------------- Cartesian Forces: Max 0.007994298 RMS 0.002100675 Leave Link 716 at Wed Oct 9 13:23:05 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003600663 RMS 0.001030090 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10301D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.57D-04 DEPred=-1.78D-04 R=-2.01D+00 Trust test=-2.01D+00 RLast= 1.70D-01 DXMaxT set to 1.50D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00561 0.00562 0.00823 0.00865 0.01245 Eigenvalues --- 0.01813 0.04375 0.04905 0.05169 0.05200 Eigenvalues --- 0.05714 0.05846 0.05847 0.05888 0.05888 Eigenvalues --- 0.08368 0.08631 0.15910 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16029 0.16820 0.17351 Eigenvalues --- 0.19544 0.20677 0.23461 0.24839 0.24965 Eigenvalues --- 0.28453 0.29377 0.30810 0.31118 0.32854 Eigenvalues --- 0.32892 0.33734 0.33735 0.33791 0.33819 Eigenvalues --- 0.33880 0.33881 0.35675 0.36093 0.49654 Eigenvalues --- 0.52506 1.03482 1.04636 RFO step: Lambda=-5.08708090D-05 EMin= 5.61388169D-03 Quartic linear search produced a step of -0.75330. Iteration 1 RMS(Cart)= 0.01170759 RMS(Int)= 0.00018636 Iteration 2 RMS(Cart)= 0.00020445 RMS(Int)= 0.00004971 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004971 ITry= 1 IFail=0 DXMaxC= 3.95D-02 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87863 0.00200 0.00063 0.00353 0.00415 2.88278 R2 2.53947 0.00227 0.00438 0.00012 0.00450 2.54397 R3 2.26120 0.00360 0.00187 0.00110 0.00297 2.26417 R4 2.87863 0.00200 0.00063 0.00353 0.00415 2.88278 R5 2.71128 0.00112 0.00594 -0.00085 0.00509 2.71637 R6 2.85235 0.00128 0.00088 0.00278 0.00365 2.85600 R7 2.09005 0.00067 0.00032 0.00084 0.00116 2.09121 R8 2.53947 0.00227 0.00438 0.00012 0.00450 2.54397 R9 2.26120 0.00360 0.00187 0.00110 0.00297 2.26417 R10 2.71127 0.00112 0.00594 -0.00086 0.00509 2.71636 R11 2.85235 0.00128 0.00088 0.00277 0.00365 2.85600 R12 2.09006 0.00067 0.00031 0.00084 0.00115 2.09121 R13 2.07448 0.00032 0.00067 0.00009 0.00076 2.07525 R14 2.07231 0.00020 0.00058 0.00006 0.00064 2.07295 R15 2.07321 0.00037 0.00060 0.00033 0.00093 2.07414 R16 2.07448 0.00032 0.00067 0.00009 0.00076 2.07525 R17 2.07231 0.00020 0.00058 0.00006 0.00064 2.07295 R18 2.07322 0.00037 0.00060 0.00033 0.00093 2.07414 A1 2.00775 -0.00053 -0.00035 -0.00161 -0.00177 2.00598 A2 2.16394 0.00045 0.00198 -0.00072 0.00144 2.16538 A3 2.11001 0.00024 -0.00072 0.00234 0.00180 2.11181 A4 1.93261 -0.00082 -0.00205 -0.00010 -0.00215 1.93046 A5 1.96200 0.00003 0.00136 0.00024 0.00161 1.96361 A6 1.87419 0.00056 0.00209 -0.00188 0.00021 1.87440 A7 1.88078 0.00064 -0.00205 0.00429 0.00223 1.88300 A8 1.89247 0.00004 -0.00147 0.00082 -0.00065 1.89183 A9 1.92098 -0.00047 0.00205 -0.00343 -0.00137 1.91960 A10 2.00775 -0.00053 -0.00035 -0.00161 -0.00177 2.00598 A11 2.16395 0.00045 0.00199 -0.00073 0.00144 2.16539 A12 2.11000 0.00024 -0.00072 0.00234 0.00180 2.11181 A13 1.93263 -0.00082 -0.00204 -0.00011 -0.00215 1.93048 A14 1.96199 0.00003 0.00136 0.00024 0.00161 1.96360 A15 1.87419 0.00056 0.00208 -0.00188 0.00020 1.87440 A16 1.88078 0.00064 -0.00206 0.00429 0.00222 1.88300 A17 1.89247 0.00004 -0.00146 0.00082 -0.00064 1.89183 A18 1.92098 -0.00047 0.00204 -0.00343 -0.00137 1.91960 A19 2.05553 0.00079 -0.00289 0.00438 0.00152 2.05704 A20 2.05552 0.00079 -0.00290 0.00439 0.00152 2.05703 A21 1.92183 0.00012 0.00096 -0.00052 0.00045 1.92228 A22 1.91367 0.00022 -0.00123 0.00238 0.00115 1.91481 A23 1.91496 0.00010 0.00028 0.00060 0.00089 1.91585 A24 1.89325 -0.00019 -0.00016 -0.00083 -0.00099 1.89225 A25 1.90701 -0.00011 -0.00009 -0.00073 -0.00082 1.90619 A26 1.91295 -0.00015 0.00024 -0.00094 -0.00070 1.91226 A27 1.92183 0.00012 0.00096 -0.00052 0.00044 1.92228 A28 1.91367 0.00022 -0.00124 0.00238 0.00115 1.91481 A29 1.91496 0.00010 0.00028 0.00060 0.00089 1.91585 A30 1.89324 -0.00019 -0.00016 -0.00083 -0.00099 1.89225 A31 1.90702 -0.00011 -0.00009 -0.00073 -0.00082 1.90619 A32 1.91295 -0.00015 0.00024 -0.00094 -0.00070 1.91225 D1 0.68747 0.00140 0.02671 -0.00595 0.02075 0.70822 D2 2.79220 0.00166 0.02358 -0.00038 0.02319 2.81539 D3 -1.37569 0.00147 0.02838 -0.00576 0.02260 -1.35309 D4 -2.39601 -0.00165 -0.03564 -0.00623 -0.04184 -2.43785 D5 -0.29128 -0.00139 -0.03878 -0.00065 -0.03941 -0.33069 D6 1.82401 -0.00158 -0.03398 -0.00604 -0.03999 1.78402 D7 0.14744 -0.00122 -0.03105 0.00346 -0.02762 0.11982 D8 -3.05030 0.00174 0.02916 0.00362 0.03286 -3.01744 D9 0.68752 0.00140 0.02678 -0.00601 0.02076 0.70829 D10 -2.39590 -0.00165 -0.03565 -0.00625 -0.04187 -2.43777 D11 2.79225 0.00166 0.02364 -0.00043 0.02320 2.81545 D12 -0.29117 -0.00139 -0.03879 -0.00067 -0.03943 -0.33060 D13 -1.37564 0.00147 0.02845 -0.00581 0.02262 -1.35302 D14 1.82413 -0.00158 -0.03398 -0.00605 -0.04001 1.78411 D15 -0.83426 -0.00017 0.00739 0.00153 0.00892 -0.82534 D16 -2.98662 -0.00011 0.00834 -0.00155 0.00681 -2.97981 D17 1.21774 0.00006 0.00786 -0.00032 0.00756 1.22530 D18 -1.05900 0.00034 0.00224 -0.00165 0.00058 -1.05842 D19 1.02279 0.00032 0.00186 -0.00151 0.00035 1.02314 D20 3.12459 0.00034 0.00157 -0.00080 0.00076 3.12535 D21 1.07533 -0.00023 -0.00089 0.00134 0.00045 1.07578 D22 -3.12606 -0.00025 -0.00126 0.00148 0.00022 -3.12584 D23 -1.02426 -0.00023 -0.00156 0.00218 0.00063 -1.02363 D24 3.13589 -0.00007 -0.00271 0.00291 0.00021 3.13610 D25 -1.06550 -0.00009 -0.00308 0.00305 -0.00003 -1.06552 D26 1.03630 -0.00007 -0.00338 0.00376 0.00039 1.03668 D27 0.14738 -0.00122 -0.03111 0.00352 -0.02763 0.11975 D28 -3.05042 0.00174 0.02916 0.00364 0.03288 -3.01753 D29 -0.83420 -0.00017 0.00745 0.00148 0.00893 -0.82527 D30 -2.98656 -0.00011 0.00841 -0.00160 0.00682 -2.97974 D31 1.21780 0.00006 0.00793 -0.00038 0.00757 1.22537 D32 -1.05902 0.00034 0.00223 -0.00164 0.00058 -1.05844 D33 1.02278 0.00032 0.00185 -0.00150 0.00035 1.02312 D34 3.12458 0.00034 0.00156 -0.00079 0.00076 3.12534 D35 1.07533 -0.00023 -0.00089 0.00134 0.00045 1.07578 D36 -3.12606 -0.00025 -0.00126 0.00147 0.00022 -3.12584 D37 -1.02426 -0.00023 -0.00155 0.00218 0.00063 -1.02363 D38 3.13588 -0.00007 -0.00271 0.00292 0.00021 3.13609 D39 -1.06551 -0.00009 -0.00309 0.00306 -0.00002 -1.06553 D40 1.03629 -0.00007 -0.00338 0.00376 0.00039 1.03668 Item Value Threshold Converged? Maximum Force 0.003601 0.000450 NO RMS Force 0.001030 0.000300 NO Maximum Displacement 0.039502 0.001800 NO RMS Displacement 0.011684 0.001200 NO Predicted change in Energy=-7.023899D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 9 13:23:05 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005082 -0.005483 0.007896 2 6 0 0.001534 -0.001556 2.392645 3 6 0 1.526952 -0.003874 2.376807 4 6 0 1.212266 0.908043 0.195875 5 8 0 2.083068 0.392172 1.216565 6 8 0 2.207357 -0.323410 3.309810 7 8 0 -0.518105 -0.496256 1.147060 8 8 0 -0.468511 -0.281177 -1.057587 9 6 0 2.022511 1.063948 -1.070349 10 1 0 2.404928 0.087749 -1.397116 11 1 0 1.388773 1.472303 -1.867180 12 1 0 2.867420 1.740792 -0.889483 13 6 0 -0.566771 -0.853745 3.503915 14 1 0 -0.247371 -1.897257 3.381233 15 1 0 -0.201013 -0.490915 4.472365 16 1 0 -1.663177 -0.806818 3.484107 17 1 0 0.832950 1.893830 0.525958 18 1 0 -0.326450 1.048175 2.515533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.384754 0.000000 3 C 2.815639 1.525502 0.000000 4 C 1.525503 2.668153 2.384760 0.000000 5 O 2.436603 2.423008 1.346209 1.437437 0.000000 6 O 3.981674 2.410486 1.198145 3.493318 2.215667 7 O 1.346209 1.437439 2.436590 2.423013 2.749588 8 O 1.198145 3.493312 3.981686 2.410481 3.483635 9 C 2.525137 4.148731 3.642623 1.511332 2.384307 10 H 2.782447 4.488493 3.875788 2.152428 2.650961 11 H 2.759414 4.716227 4.495510 2.146099 3.340391 12 H 3.470986 4.692701 3.938192 2.147326 2.620958 13 C 3.642625 1.511330 2.525140 4.148735 3.715633 14 H 3.875815 2.152427 2.782444 4.488514 3.918957 15 H 4.495509 2.146098 2.759427 4.716228 4.073954 16 H 3.938181 2.147324 3.470988 4.692696 4.540229 17 H 2.135683 2.787160 2.740175 1.106621 2.072368 18 H 2.740137 1.106621 2.135684 2.787130 2.814859 6 7 8 9 10 6 O 0.000000 7 O 3.483605 0.000000 8 O 5.122129 2.215669 0.000000 9 C 4.598339 3.715625 2.831027 0.000000 10 H 4.728979 3.918931 2.916854 1.098174 0.000000 11 H 5.540387 4.073948 2.679484 1.096959 1.780596 12 H 4.725534 4.540228 3.904491 1.097589 1.790012 13 C 2.831028 2.384310 4.598347 5.595160 5.808401 14 H 2.916812 2.650968 4.729032 5.808415 5.814427 15 H 2.679523 3.340393 5.540389 6.171170 6.447991 16 H 3.904498 2.620960 4.725517 6.150377 6.416859 17 H 3.815099 2.814894 2.988657 2.156839 3.071035 18 H 2.988695 2.072369 3.815041 4.286772 4.867409 11 12 13 14 15 11 H 0.000000 12 H 1.792868 0.000000 13 C 6.171168 6.150385 0.000000 14 H 6.448003 6.416879 1.098173 0.000000 15 H 6.824330 6.568501 1.096959 1.780594 0.000000 16 H 6.568491 6.793005 1.097589 1.790013 1.792867 17 H 2.492736 2.483135 4.286796 4.867446 4.725486 18 H 4.725468 4.719603 2.156839 3.071036 2.492734 16 17 18 16 H 0.000000 17 H 4.719619 0.000000 18 H 2.483139 2.453110 0.000000 Stoichiometry C6H8O4 Framework group C1[X(C6H8O4)] Deg. of freedom 48 Full point group C1 NOp 1 RotChk: IX=3 Diff= 2.82D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028427 -0.961400 -0.062324 2 6 0 1.250707 -0.464207 0.433055 3 6 0 1.028429 0.961402 -0.062310 4 6 0 -1.250711 0.464203 0.433059 5 8 0 -0.259424 1.350103 -0.113526 6 8 0 1.910763 1.705289 -0.384290 7 8 0 0.259429 -1.350087 -0.113587 8 8 0 -1.910767 -1.705300 -0.384256 9 6 0 -2.612033 1.001864 0.056429 10 1 0 -2.722603 1.019431 -1.036022 11 1 0 -3.393648 0.355013 0.473537 12 1 0 -2.730226 2.020423 0.447925 13 6 0 2.612036 -1.001864 0.056454 14 1 0 2.722646 -1.019397 -1.035994 15 1 0 3.393642 -0.355031 0.473609 16 1 0 2.730212 -2.020436 0.447924 17 1 0 -1.139887 0.452911 1.534060 18 1 0 1.139845 -0.452940 1.534051 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2048498 1.2003983 0.8214992 Leave Link 202 at Wed Oct 9 13:23:05 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 20 primitive shells out of 260 were deleted. There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 180 symmetry adapted basis functions of A symmetry. 180 basis functions, 386 primitive gaussians, 190 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 564.2293086806 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.0095809531 Hartrees. Nuclear repulsion after empirical dispersion term = 564.2197277275 Hartrees. Leave Link 301 at Wed Oct 9 13:23:05 2024, MaxMem= 104857600 cpu: 0.7 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 180 RedAO= T EigKep= 2.42D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 18 MxSgA2= 18. Leave Link 302 at Wed Oct 9 13:23:06 2024, MaxMem= 104857600 cpu: 3.0 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 9 13:23:06 2024, MaxMem= 104857600 cpu: 0.5 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe) Lowest energy guess from the checkpoint file: "lactide.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000077 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000814 Ang= -0.09 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.47D-01 Max alpha theta= 1.169 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Oct 9 13:23:06 2024, MaxMem= 104857600 cpu: 3.0 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104779818 LenY= 104743277 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -534.233139228242 DIIS: error= 2.43D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -534.233139228242 IErMin= 1 ErrMin= 2.43D-04 ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-05 BMatP= 2.24D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 10.635 Goal= None Shift= 0.000 RMSDP=3.80D-05 MaxDP=6.73D-04 OVMax= 1.32D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.80D-05 CP: 1.00D+00 E= -534.233174992436 Delta-E= -0.000035764193 Rises=F Damp=F DIIS: error= 5.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -534.233174992436 IErMin= 2 ErrMin= 5.49D-05 ErrMax= 5.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-06 BMatP= 2.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D+00 0.111D+01 Coeff: -0.111D+00 0.111D+01 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=2.00D-04 DE=-3.58D-05 OVMax= 4.20D-04 Cycle 3 Pass 0 IDiag 1: RMSU= 8.59D-06 CP: 1.00D+00 1.18D+00 E= -534.233176963324 Delta-E= -0.000001970888 Rises=F Damp=F DIIS: error= 5.67D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -534.233176963324 IErMin= 2 ErrMin= 5.49D-05 ErrMax= 5.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 1.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D+00 0.572D+00 0.535D+00 Coeff: -0.106D+00 0.572D+00 0.535D+00 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=4.12D-06 MaxDP=1.50D-04 DE=-1.97D-06 OVMax= 1.39D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -534.233202056753 Delta-E= -0.000025093430 Rises=F Damp=F DIIS: error= 2.16D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -534.233202056753 IErMin= 1 ErrMin= 2.16D-05 ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 1.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=4.12D-06 MaxDP=1.50D-04 DE=-2.51D-05 OVMax= 7.34D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.87D-06 CP: 1.00D+00 E= -534.233202223716 Delta-E= -0.000000166963 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -534.233202223716 IErMin= 2 ErrMin= 1.01D-05 ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-08 BMatP= 1.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D+00 0.795D+00 Coeff: 0.205D+00 0.795D+00 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=4.62D-05 DE=-1.67D-07 OVMax= 5.33D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.17D-06 CP: 1.00D+00 1.04D+00 E= -534.233202240852 Delta-E= -0.000000017136 Rises=F Damp=F DIIS: error= 7.81D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -534.233202240852 IErMin= 3 ErrMin= 7.81D-06 ErrMax= 7.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 3.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.704D-01 0.436D+00 0.634D+00 Coeff: -0.704D-01 0.436D+00 0.634D+00 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=5.60D-07 MaxDP=2.04D-05 DE=-1.71D-08 OVMax= 2.11D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.71D-07 CP: 1.00D+00 1.09D+00 7.27D-01 E= -534.233202256396 Delta-E= -0.000000015545 Rises=F Damp=F DIIS: error= 9.96D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -534.233202256396 IErMin= 4 ErrMin= 9.96D-07 ErrMax= 9.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-10 BMatP= 2.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-01 0.740D-01 0.129D+00 0.821D+00 Coeff: -0.230D-01 0.740D-01 0.129D+00 0.821D+00 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=1.62D-07 MaxDP=4.36D-06 DE=-1.55D-08 OVMax= 1.21D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 1.10D+00 7.66D-01 1.24D+00 E= -534.233202256882 Delta-E= -0.000000000486 Rises=F Damp=F DIIS: error= 7.78D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -534.233202256882 IErMin= 5 ErrMin= 7.78D-07 ErrMax= 7.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-10 BMatP= 2.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-02-0.586D-01-0.829D-01 0.401D+00 0.736D+00 Coeff: 0.461D-02-0.586D-01-0.829D-01 0.401D+00 0.736D+00 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=9.49D-08 MaxDP=2.37D-06 DE=-4.86D-10 OVMax= 6.41D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.71D-08 CP: 1.00D+00 1.10D+00 7.78D-01 1.44D+00 9.31D-01 E= -534.233202257088 Delta-E= -0.000000000206 Rises=F Damp=F DIIS: error= 4.00D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -534.233202257088 IErMin= 6 ErrMin= 4.00D-07 ErrMax= 4.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-11 BMatP= 1.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.606D-02-0.414D-01-0.644D-01 0.471D-01 0.371D+00 0.681D+00 Coeff: 0.606D-02-0.414D-01-0.644D-01 0.471D-01 0.371D+00 0.681D+00 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=4.31D-08 MaxDP=9.64D-07 DE=-2.06D-10 OVMax= 3.77D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.27D-08 CP: 1.00D+00 1.10D+00 7.87D-01 1.52D+00 1.08D+00 CP: 9.50D-01 E= -534.233202257126 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 9.17D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -534.233202257126 IErMin= 7 ErrMin= 9.17D-08 ErrMax= 9.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-12 BMatP= 2.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-03 0.250D-02 0.283D-02-0.548D-01-0.572D-01 0.127D+00 Coeff-Com: 0.980D+00 Coeff: 0.255D-03 0.250D-02 0.283D-02-0.548D-01-0.572D-01 0.127D+00 Coeff: 0.980D+00 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=4.04D-07 DE=-3.84D-11 OVMax= 1.73D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.60D-09 CP: 1.00D+00 1.10D+00 7.90D-01 1.55D+00 1.13D+00 CP: 1.16D+00 1.24D+00 E= -534.233202257145 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 3.23D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -534.233202257145 IErMin= 8 ErrMin= 3.23D-08 ErrMax= 3.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-13 BMatP= 1.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.819D-03 0.667D-02 0.102D-01-0.217D-01-0.671D-01-0.580D-01 Coeff-Com: 0.229D+00 0.902D+00 Coeff: -0.819D-03 0.667D-02 0.102D-01-0.217D-01-0.671D-01-0.580D-01 Coeff: 0.229D+00 0.902D+00 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=7.13D-09 MaxDP=1.50D-07 DE=-1.93D-11 OVMax= 6.12D-07 SCF Done: E(RwB97XD) = -534.233202257 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0059 KE= 5.310796997913D+02 PE=-2.378847450508D+03 EE= 7.493148207323D+02 Leave Link 502 at Wed Oct 9 13:23:22 2024, MaxMem= 104857600 cpu: 252.5 elap: 15.8 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed Oct 9 13:23:22 2024, MaxMem= 104857600 cpu: 2.0 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 9 13:23:22 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Oct 9 13:23:26 2024, MaxMem= 104857600 cpu: 63.6 elap: 4.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l716.exe) Dipole = 3.17220513D-07-4.68962162D-06 1.04593081D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070755 -0.000095631 0.000098939 2 6 -0.000302285 -0.000017984 -0.000394386 3 6 0.000099964 0.000008981 -0.000118874 4 6 0.000303015 0.000017583 0.000393654 5 8 -0.000209974 0.000068321 -0.000239374 6 8 0.000113580 0.000047069 0.000036695 7 8 0.000157722 0.000083052 0.000273530 8 8 -0.000121998 -0.000021842 -0.000030631 9 6 0.000019309 -0.000112493 0.000116864 10 1 0.000062687 -0.000052734 -0.000076200 11 1 -0.000072209 -0.000005700 0.000086749 12 1 0.000043349 0.000018251 0.000008602 13 6 0.000036229 -0.000047072 -0.000151789 14 1 -0.000008387 -0.000103614 0.000041283 15 1 0.000049222 0.000071855 -0.000072098 16 1 -0.000046343 -0.000009533 -0.000006734 17 1 -0.000083836 0.000062260 -0.000012836 18 1 0.000030710 0.000089229 0.000046606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394386 RMS 0.000130415 Leave Link 716 at Wed Oct 9 13:23:26 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000437607 RMS 0.000097071 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .97071D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -6.70D-05 DEPred=-7.02D-05 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 4.84D-02 DXNew= 2.5227D-01 1.4507D-01 Trust test= 9.55D-01 RLast= 4.84D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00560 0.00562 0.00819 0.00865 0.01233 Eigenvalues --- 0.01783 0.04299 0.04892 0.05059 0.05165 Eigenvalues --- 0.05729 0.05839 0.05874 0.05878 0.05934 Eigenvalues --- 0.08377 0.08634 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16321 0.16819 0.17462 Eigenvalues --- 0.19933 0.20740 0.23170 0.24838 0.25000 Eigenvalues --- 0.28164 0.28440 0.30810 0.31027 0.32826 Eigenvalues --- 0.32854 0.33735 0.33758 0.33791 0.33820 Eigenvalues --- 0.33881 0.33901 0.36140 0.36475 0.49645 Eigenvalues --- 0.52840 1.03482 1.05789 RFO step: Lambda=-3.68360398D-06 EMin= 5.60245503D-03 Quartic linear search produced a step of -0.01305. Iteration 1 RMS(Cart)= 0.00166191 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 ITry= 1 IFail=0 DXMaxC= 6.69D-03 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88278 0.00016 -0.00004 0.00075 0.00070 2.88349 R2 2.54397 -0.00019 0.00002 -0.00050 -0.00048 2.54348 R3 2.26417 0.00008 -0.00001 0.00009 0.00008 2.26425 R4 2.88278 0.00016 -0.00004 0.00075 0.00070 2.88348 R5 2.71637 -0.00044 0.00004 -0.00141 -0.00137 2.71500 R6 2.85600 -0.00010 -0.00003 -0.00017 -0.00021 2.85579 R7 2.09121 0.00008 -0.00001 0.00029 0.00028 2.09149 R8 2.54397 -0.00019 0.00002 -0.00050 -0.00048 2.54348 R9 2.26417 0.00008 -0.00001 0.00009 0.00008 2.26425 R10 2.71636 -0.00044 0.00004 -0.00141 -0.00137 2.71499 R11 2.85600 -0.00010 -0.00003 -0.00017 -0.00021 2.85580 R12 2.09121 0.00008 -0.00001 0.00029 0.00028 2.09149 R13 2.07525 0.00009 0.00000 0.00026 0.00026 2.07550 R14 2.07295 -0.00003 0.00000 -0.00010 -0.00009 2.07286 R15 2.07414 0.00005 -0.00000 0.00015 0.00015 2.07429 R16 2.07525 0.00009 0.00000 0.00026 0.00026 2.07550 R17 2.07295 -0.00003 0.00000 -0.00010 -0.00009 2.07286 R18 2.07414 0.00005 -0.00000 0.00015 0.00015 2.07429 A1 2.00598 -0.00005 0.00002 -0.00022 -0.00020 2.00578 A2 2.16538 0.00011 0.00002 0.00032 0.00034 2.16572 A3 2.11181 -0.00006 -0.00004 -0.00010 -0.00013 2.11168 A4 1.93046 0.00010 -0.00001 0.00054 0.00053 1.93100 A5 1.96361 -0.00000 0.00000 -0.00029 -0.00029 1.96332 A6 1.87440 -0.00005 0.00003 -0.00040 -0.00036 1.87404 A7 1.88300 -0.00014 -0.00006 -0.00057 -0.00063 1.88237 A8 1.89183 0.00005 -0.00002 0.00076 0.00074 1.89256 A9 1.91960 0.00005 0.00005 0.00002 0.00007 1.91967 A10 2.00598 -0.00005 0.00002 -0.00022 -0.00020 2.00578 A11 2.16539 0.00011 0.00002 0.00032 0.00033 2.16572 A12 2.11181 -0.00006 -0.00004 -0.00010 -0.00013 2.11168 A13 1.93048 0.00010 -0.00001 0.00054 0.00053 1.93101 A14 1.96360 -0.00000 0.00000 -0.00029 -0.00029 1.96331 A15 1.87440 -0.00005 0.00003 -0.00040 -0.00037 1.87403 A16 1.88300 -0.00014 -0.00006 -0.00057 -0.00063 1.88237 A17 1.89183 0.00005 -0.00002 0.00076 0.00074 1.89257 A18 1.91960 0.00005 0.00005 0.00002 0.00007 1.91967 A19 2.05704 -0.00007 -0.00007 0.00019 0.00012 2.05717 A20 2.05703 -0.00007 -0.00007 0.00019 0.00012 2.05716 A21 1.92228 0.00013 0.00001 0.00083 0.00084 1.92312 A22 1.91481 -0.00018 -0.00004 -0.00104 -0.00107 1.91374 A23 1.91585 0.00001 -0.00001 0.00010 0.00009 1.91594 A24 1.89225 0.00003 0.00001 0.00010 0.00011 1.89237 A25 1.90619 -0.00004 0.00001 -0.00009 -0.00008 1.90611 A26 1.91226 0.00006 0.00001 0.00011 0.00012 1.91238 A27 1.92228 0.00013 0.00001 0.00083 0.00084 1.92312 A28 1.91481 -0.00018 -0.00004 -0.00104 -0.00107 1.91374 A29 1.91585 0.00001 -0.00001 0.00010 0.00009 1.91594 A30 1.89225 0.00003 0.00001 0.00010 0.00011 1.89236 A31 1.90619 -0.00004 0.00001 -0.00009 -0.00008 1.90611 A32 1.91225 0.00006 0.00001 0.00011 0.00012 1.91237 D1 0.70822 0.00007 0.00019 -0.00184 -0.00165 0.70658 D2 2.81539 -0.00004 0.00011 -0.00238 -0.00228 2.81311 D3 -1.35309 -0.00001 0.00020 -0.00281 -0.00262 -1.35571 D4 -2.43785 0.00005 -0.00007 -0.00137 -0.00145 -2.43930 D5 -0.33069 -0.00006 -0.00016 -0.00192 -0.00208 -0.33277 D6 1.78402 -0.00003 -0.00007 -0.00235 -0.00241 1.78160 D7 0.11982 0.00004 -0.00018 0.00217 0.00200 0.12181 D8 -3.01744 0.00006 0.00008 0.00172 0.00180 -3.01564 D9 0.70829 0.00007 0.00019 -0.00184 -0.00164 0.70664 D10 -2.43777 0.00005 -0.00007 -0.00149 -0.00156 -2.43932 D11 2.81545 -0.00004 0.00011 -0.00238 -0.00228 2.81317 D12 -0.33060 -0.00006 -0.00016 -0.00203 -0.00219 -0.33279 D13 -1.35302 -0.00001 0.00020 -0.00281 -0.00261 -1.35563 D14 1.78411 -0.00003 -0.00007 -0.00246 -0.00253 1.78159 D15 -0.82534 -0.00001 0.00001 -0.00033 -0.00032 -0.82565 D16 -2.97981 0.00002 0.00006 0.00007 0.00013 -2.97968 D17 1.22530 0.00001 0.00004 -0.00005 -0.00001 1.22529 D18 -1.05842 -0.00000 0.00003 0.00045 0.00048 -1.05794 D19 1.02314 -0.00001 0.00003 0.00044 0.00047 1.02361 D20 3.12535 -0.00004 0.00002 -0.00002 -0.00000 3.12535 D21 1.07578 0.00002 -0.00002 0.00055 0.00052 1.07631 D22 -3.12584 0.00002 -0.00002 0.00054 0.00051 -3.12533 D23 -1.02363 -0.00001 -0.00004 0.00008 0.00004 -1.02359 D24 3.13610 0.00002 -0.00005 0.00113 0.00108 3.13718 D25 -1.06552 0.00002 -0.00005 0.00112 0.00107 -1.06446 D26 1.03668 -0.00001 -0.00006 0.00066 0.00060 1.03728 D27 0.11975 0.00004 -0.00018 0.00217 0.00199 0.12174 D28 -3.01753 0.00006 0.00008 0.00183 0.00191 -3.01563 D29 -0.82527 -0.00001 0.00001 -0.00032 -0.00031 -0.82558 D30 -2.97974 0.00002 0.00006 0.00007 0.00013 -2.97962 D31 1.22537 0.00001 0.00004 -0.00005 -0.00001 1.22536 D32 -1.05844 -0.00000 0.00003 0.00045 0.00048 -1.05796 D33 1.02312 -0.00001 0.00003 0.00044 0.00047 1.02359 D34 3.12534 -0.00004 0.00002 -0.00002 -0.00000 3.12533 D35 1.07578 0.00002 -0.00002 0.00055 0.00053 1.07631 D36 -3.12584 0.00002 -0.00002 0.00054 0.00051 -3.12533 D37 -1.02363 -0.00001 -0.00004 0.00008 0.00004 -1.02359 D38 3.13609 0.00002 -0.00005 0.00114 0.00109 3.13718 D39 -1.06553 0.00002 -0.00005 0.00113 0.00107 -1.06446 D40 1.03668 -0.00001 -0.00006 0.00067 0.00060 1.03728 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.006694 0.001800 NO RMS Displacement 0.001662 0.001200 NO Predicted change in Energy=-1.853782D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 9 13:23:26 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004057 -0.004210 0.008366 2 6 0 0.001151 -0.001217 2.392360 3 6 0 1.526947 -0.002209 2.376986 4 6 0 1.212406 0.908402 0.196315 5 8 0 2.082715 0.392677 1.216479 6 8 0 2.207702 -0.319868 3.310431 7 8 0 -0.518128 -0.495703 1.147378 8 8 0 -0.470932 -0.278685 -1.056858 9 6 0 2.022997 1.062401 -1.069790 10 1 0 2.404435 0.085732 -1.396754 11 1 0 1.389095 1.471293 -1.866147 12 1 0 2.868712 1.738487 -0.889380 13 6 0 -0.566314 -0.854922 3.502749 14 1 0 -0.245848 -1.898264 3.380182 15 1 0 -0.200794 -0.491448 4.470991 16 1 0 -1.662849 -0.809170 3.482973 17 1 0 0.833521 1.894882 0.525316 18 1 0 -0.327430 1.048341 2.516457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.383998 0.000000 3 C 2.815947 1.525874 0.000000 4 C 1.525875 2.667800 2.384004 0.000000 5 O 2.436775 2.422965 1.345953 1.436712 0.000000 6 O 3.982377 2.411070 1.198187 3.492417 2.215396 7 O 1.345953 1.436714 2.436761 2.422969 2.749250 8 O 1.198188 3.492414 3.982367 2.411068 3.484236 9 C 2.525114 4.147966 3.641391 1.511223 2.383090 10 H 2.782852 4.487841 3.875414 2.153042 2.650793 11 H 2.758485 4.714823 4.493817 2.145184 3.338728 12 H 3.471194 4.692472 3.936941 2.147353 2.619855 13 C 3.641393 1.511221 2.525114 4.147970 3.714954 14 H 3.875440 2.153041 2.782845 4.487860 3.918192 15 H 4.493816 2.145184 2.758496 4.714824 4.072829 16 H 3.936931 2.147351 3.471194 4.692469 4.539898 17 H 2.135837 2.788169 2.740161 1.106770 2.072393 18 H 2.740122 1.106769 2.135843 2.788142 2.815784 6 7 8 9 10 6 O 0.000000 7 O 3.484231 0.000000 8 O 5.123474 2.215396 0.000000 9 C 4.596859 3.714948 2.831672 0.000000 10 H 4.728721 3.918169 2.918230 1.098309 0.000000 11 H 5.538532 4.072825 2.679007 1.096909 1.780737 12 H 4.723576 4.539898 3.905158 1.097667 1.790134 13 C 2.831684 2.383093 4.596864 5.593636 5.806488 14 H 2.918237 2.650798 4.728744 5.806500 5.812001 15 H 2.679029 3.338730 5.538533 6.169274 6.445990 16 H 3.905170 2.619857 4.723573 6.149462 6.415246 17 H 3.814493 2.815815 2.988188 2.156905 3.071669 18 H 2.988191 2.072393 3.814469 4.287875 4.868565 11 12 13 14 15 11 H 0.000000 12 H 1.792967 0.000000 13 C 6.169274 6.149469 0.000000 14 H 6.446000 6.415263 1.098309 0.000000 15 H 6.821980 6.567195 1.096909 1.780736 0.000000 16 H 6.567187 6.792869 1.097667 1.790135 1.792967 17 H 2.491422 2.483511 4.287898 4.868599 4.725752 18 H 4.725734 4.721372 2.156906 3.071670 2.491423 16 17 18 16 H 0.000000 17 H 4.721387 0.000000 18 H 2.483514 2.455419 0.000000 Stoichiometry C6H8O4 Framework group C1[X(C6H8O4)] Deg. of freedom 48 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.84D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028498 -0.961555 -0.061486 2 6 0 1.250242 -0.464957 0.432659 3 6 0 1.028498 0.961547 -0.061512 4 6 0 -1.250242 0.464957 0.432668 5 8 0 -0.259128 1.349983 -0.113741 6 8 0 1.910971 1.706075 -0.381784 7 8 0 0.259129 -1.349977 -0.113769 8 8 0 -1.910974 -1.706070 -0.381782 9 6 0 -2.610819 1.002899 0.054191 10 1 0 -2.721320 1.019409 -1.038421 11 1 0 -3.392318 0.356413 0.471951 12 1 0 -2.729011 2.021948 0.444629 13 6 0 2.610821 -1.002903 0.054204 14 1 0 2.721344 -1.019407 -1.038405 15 1 0 3.392317 -0.356423 0.471982 16 1 0 2.729003 -2.021954 0.444640 17 1 0 -1.140692 0.454003 1.533948 18 1 0 1.140669 -0.454004 1.533937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2040503 1.2011600 0.8215438 Leave Link 202 at Wed Oct 9 13:23:26 2024, MaxMem= 104857600 cpu: 0.2 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 20 primitive shells out of 260 were deleted. There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 180 symmetry adapted basis functions of A symmetry. 180 basis functions, 386 primitive gaussians, 190 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 564.2723348561 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.0095820643 Hartrees. Nuclear repulsion after empirical dispersion term = 564.2627527918 Hartrees. Leave Link 301 at Wed Oct 9 13:23:26 2024, MaxMem= 104857600 cpu: 0.7 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 180 RedAO= T EigKep= 2.42D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 18 MxSgA2= 18. Leave Link 302 at Wed Oct 9 13:23:26 2024, MaxMem= 104857600 cpu: 3.0 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 9 13:23:27 2024, MaxMem= 104857600 cpu: 0.5 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe) Initial guess from the checkpoint file: "lactide.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000111 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Oct 9 13:23:27 2024, MaxMem= 104857600 cpu: 1.8 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104779818 LenY= 104743277 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -534.233197574931 DIIS: error= 1.05D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -534.233197574931 IErMin= 1 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-06 BMatP= 3.69D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=2.80D-04 OVMax= 5.16D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.47D-05 CP: 1.00D+00 E= -534.233203719696 Delta-E= -0.000006144765 Rises=F Damp=F DIIS: error= 2.46D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -534.233203719696 IErMin= 2 ErrMin= 2.46D-05 ErrMax= 2.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-07 BMatP= 3.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D+00 0.117D+01 Coeff: -0.166D+00 0.117D+01 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=4.31D-06 MaxDP=8.09D-05 DE=-6.14D-06 OVMax= 1.78D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.76D-06 CP: 1.00D+00 1.23D+00 E= -534.233204055405 Delta-E= -0.000000335709 Rises=F Damp=F DIIS: error= 1.73D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -534.233204055405 IErMin= 3 ErrMin= 1.73D-05 ErrMax= 1.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 1.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D+00 0.575D+00 0.534D+00 Coeff: -0.109D+00 0.575D+00 0.534D+00 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=5.21D-05 DE=-3.36D-07 OVMax= 6.30D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.15D-06 CP: 1.00D+00 1.25D+00 7.97D-01 E= -534.233204130969 Delta-E= -0.000000075564 Rises=F Damp=F DIIS: error= 4.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -534.233204130969 IErMin= 4 ErrMin= 4.02D-06 ErrMax= 4.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-09 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.489D-02-0.711D-01 0.138D+00 0.928D+00 Coeff: 0.489D-02-0.711D-01 0.138D+00 0.928D+00 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=5.45D-07 MaxDP=1.08D-05 DE=-7.56D-08 OVMax= 2.73D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.29D-07 CP: 1.00D+00 1.27D+00 9.36D-01 1.02D+00 E= -534.233204137333 Delta-E= -0.000000006364 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -534.233204137333 IErMin= 5 ErrMin= 2.15D-06 ErrMax= 2.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 5.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-01-0.826D-01 0.347D-01 0.496D+00 0.541D+00 Coeff: 0.106D-01-0.826D-01 0.347D-01 0.496D+00 0.541D+00 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=7.56D-06 DE=-6.36D-09 OVMax= 8.87D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.25D-07 CP: 1.00D+00 1.27D+00 9.58D-01 1.09D+00 7.51D-01 E= -534.233204138546 Delta-E= -0.000000001213 Rises=F Damp=F DIIS: error= 6.31D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -534.233204138546 IErMin= 6 ErrMin= 6.31D-07 ErrMax= 6.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.91D-11 BMatP= 1.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.340D-02-0.197D-01-0.143D-01 0.662D-02 0.188D+00 0.836D+00 Coeff: 0.340D-02-0.197D-01-0.143D-01 0.662D-02 0.188D+00 0.836D+00 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=7.53D-08 MaxDP=1.89D-06 DE=-1.21D-09 OVMax= 3.99D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.24D-08 CP: 1.00D+00 1.27D+00 9.70D-01 1.11D+00 8.93D-01 CP: 1.08D+00 E= -534.233204138695 Delta-E= -0.000000000148 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -534.233204138695 IErMin= 7 ErrMin= 1.48D-07 ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-12 BMatP= 9.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-03 0.402D-02-0.712D-02-0.529D-01-0.133D-01 0.229D+00 Coeff-Com: 0.840D+00 Coeff: -0.290D-03 0.402D-02-0.712D-02-0.529D-01-0.133D-01 0.229D+00 Coeff: 0.840D+00 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=4.34D-07 DE=-1.48D-10 OVMax= 1.63D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.50D-08 CP: 1.00D+00 1.27D+00 9.71D-01 1.12D+00 9.19D-01 CP: 1.22D+00 9.96D-01 E= -534.233204138691 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 4.38D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -534.233204138695 IErMin= 8 ErrMin= 4.38D-08 ErrMax= 4.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-13 BMatP= 8.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.334D-03 0.256D-02 0.177D-03-0.106D-01-0.181D-01-0.360D-01 Coeff-Com: 0.207D+00 0.855D+00 Coeff: -0.334D-03 0.256D-02 0.177D-03-0.106D-01-0.181D-01-0.360D-01 Coeff: 0.207D+00 0.855D+00 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=8.54D-09 MaxDP=1.31D-07 DE= 3.41D-12 OVMax= 6.11D-07 SCF Done: E(RwB97XD) = -534.233204139 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0059 KE= 5.310817983995D+02 PE=-2.378933332144D+03 EE= 7.493555768136D+02 Leave Link 502 at Wed Oct 9 13:23:40 2024, MaxMem= 104857600 cpu: 216.3 elap: 13.6 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed Oct 9 13:23:40 2024, MaxMem= 104857600 cpu: 2.0 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 9 13:23:40 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Oct 9 13:23:44 2024, MaxMem= 104857600 cpu: 63.8 elap: 4.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l716.exe) Dipole = 6.35051846D-06-1.45001057D-05 1.04268122D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047227 -0.000021327 -0.000068189 2 6 -0.000063182 -0.000019900 -0.000096672 3 6 -0.000016019 -0.000056286 0.000051994 4 6 0.000072303 -0.000009312 0.000088965 5 8 -0.000022467 0.000028162 -0.000070521 6 8 -0.000002110 0.000036347 0.000016867 7 8 0.000007327 0.000009579 0.000078394 8 8 -0.000025155 0.000036758 -0.000000742 9 6 -0.000009801 -0.000013548 -0.000030527 10 1 -0.000006576 0.000008405 0.000003412 11 1 -0.000018862 0.000008642 -0.000021596 12 1 -0.000006020 -0.000006233 0.000001451 13 6 0.000019523 -0.000015486 0.000024457 14 1 -0.000000374 0.000011071 0.000000841 15 1 0.000012760 0.000009175 0.000025394 16 1 0.000008265 -0.000000417 -0.000002860 17 1 -0.000018117 -0.000006143 -0.000015586 18 1 0.000021278 0.000000514 0.000014919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096672 RMS 0.000034018 Leave Link 716 at Wed Oct 9 13:23:44 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055921 RMS 0.000016729 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16729D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.88D-06 DEPred=-1.85D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.51D-03 DXNew= 2.5227D-01 2.8528D-02 Trust test= 1.01D+00 RLast= 9.51D-03 DXMaxT set to 1.50D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00556 0.00562 0.00739 0.00820 0.01233 Eigenvalues --- 0.01769 0.04344 0.04894 0.05018 0.05168 Eigenvalues --- 0.05739 0.05835 0.05875 0.05883 0.05942 Eigenvalues --- 0.08373 0.08631 0.15978 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16230 0.16823 0.17983 Eigenvalues --- 0.19781 0.20731 0.23181 0.24861 0.25000 Eigenvalues --- 0.28440 0.28874 0.30810 0.31032 0.32854 Eigenvalues --- 0.32908 0.33735 0.33764 0.33781 0.33791 Eigenvalues --- 0.33881 0.34113 0.36137 0.36331 0.49647 Eigenvalues --- 0.54467 1.03482 1.05106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.56040277D-07. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -1.88D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5611991986D-03 NUsed= 2 OKEnD=F EnDIS=F InvSVX: RCond= 2.26D-05 Info= 0 Equed=N FErr= 2.42D-15 BErr= 6.25D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.49106 -0.49106 Iteration 1 RMS(Cart)= 0.00079863 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000014 ITry= 1 IFail=0 DXMaxC= 3.76D-03 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88349 -0.00001 0.00035 -0.00030 0.00004 2.88353 R2 2.54348 0.00006 -0.00024 0.00026 0.00002 2.54351 R3 2.26425 0.00000 0.00004 -0.00004 -0.00000 2.26424 R4 2.88348 -0.00001 0.00034 -0.00030 0.00005 2.88353 R5 2.71500 -0.00004 -0.00067 0.00038 -0.00030 2.71470 R6 2.85579 0.00002 -0.00010 0.00015 0.00005 2.85584 R7 2.09149 -0.00000 0.00014 -0.00013 0.00001 2.09150 R8 2.54348 0.00006 -0.00024 0.00026 0.00002 2.54351 R9 2.26425 0.00000 0.00004 -0.00004 -0.00000 2.26424 R10 2.71499 -0.00004 -0.00067 0.00037 -0.00030 2.71469 R11 2.85580 0.00002 -0.00010 0.00015 0.00005 2.85584 R12 2.09149 -0.00000 0.00014 -0.00012 0.00001 2.09150 R13 2.07550 -0.00001 0.00013 -0.00014 -0.00002 2.07549 R14 2.07286 0.00003 -0.00005 0.00012 0.00007 2.07293 R15 2.07429 -0.00000 0.00007 -0.00008 -0.00000 2.07429 R16 2.07550 -0.00001 0.00013 -0.00014 -0.00002 2.07549 R17 2.07286 0.00003 -0.00005 0.00012 0.00007 2.07293 R18 2.07429 -0.00000 0.00007 -0.00008 -0.00000 2.07429 A1 2.00578 -0.00001 -0.00010 0.00008 -0.00002 2.00576 A2 2.16572 -0.00001 0.00017 -0.00020 -0.00003 2.16569 A3 2.11168 0.00001 -0.00007 0.00012 0.00005 2.11173 A4 1.93100 0.00001 0.00026 0.00002 0.00028 1.93128 A5 1.96332 -0.00004 -0.00014 -0.00011 -0.00026 1.96306 A6 1.87404 -0.00000 -0.00018 -0.00016 -0.00034 1.87370 A7 1.88237 0.00003 -0.00031 0.00057 0.00026 1.88263 A8 1.89256 -0.00001 0.00036 -0.00020 0.00017 1.89273 A9 1.91967 0.00000 0.00003 -0.00013 -0.00010 1.91958 A10 2.00578 -0.00001 -0.00010 0.00009 -0.00001 2.00576 A11 2.16572 -0.00001 0.00016 -0.00020 -0.00004 2.16569 A12 2.11168 0.00001 -0.00006 0.00011 0.00005 2.11173 A13 1.93101 0.00001 0.00026 -0.00001 0.00025 1.93126 A14 1.96331 -0.00004 -0.00014 -0.00012 -0.00026 1.96305 A15 1.87403 -0.00000 -0.00018 -0.00013 -0.00031 1.87371 A16 1.88237 0.00003 -0.00031 0.00057 0.00026 1.88263 A17 1.89257 -0.00001 0.00036 -0.00020 0.00016 1.89273 A18 1.91967 0.00000 0.00003 -0.00012 -0.00009 1.91958 A19 2.05717 -0.00000 0.00006 0.00004 0.00010 2.05726 A20 2.05716 -0.00000 0.00006 0.00005 0.00011 2.05727 A21 1.92312 -0.00000 0.00041 -0.00036 0.00005 1.92317 A22 1.91374 0.00001 -0.00053 0.00050 -0.00003 1.91370 A23 1.91594 -0.00001 0.00004 -0.00010 -0.00006 1.91588 A24 1.89237 0.00000 0.00005 -0.00002 0.00004 1.89240 A25 1.90611 0.00000 -0.00004 0.00001 -0.00003 1.90607 A26 1.91238 0.00000 0.00006 -0.00002 0.00004 1.91242 A27 1.92312 -0.00000 0.00041 -0.00036 0.00005 1.92317 A28 1.91374 0.00000 -0.00053 0.00049 -0.00003 1.91370 A29 1.91594 -0.00001 0.00004 -0.00010 -0.00005 1.91588 A30 1.89236 0.00000 0.00005 -0.00002 0.00004 1.89240 A31 1.90611 0.00000 -0.00004 0.00000 -0.00004 1.90607 A32 1.91237 0.00000 0.00006 -0.00002 0.00004 1.91242 D1 0.70658 -0.00000 -0.00081 -0.00017 -0.00098 0.70560 D2 2.81311 0.00002 -0.00112 0.00048 -0.00064 2.81247 D3 -1.35571 0.00000 -0.00128 0.00016 -0.00112 -1.35683 D4 -2.43930 -0.00003 -0.00071 -0.00096 -0.00167 -2.44097 D5 -0.33277 -0.00000 -0.00102 -0.00031 -0.00133 -0.33410 D6 1.78160 -0.00002 -0.00119 -0.00063 -0.00181 1.77979 D7 0.12181 0.00001 0.00098 -0.00006 0.00092 0.12273 D8 -3.01564 0.00003 0.00088 0.00070 0.00159 -3.01405 D9 0.70664 -0.00000 -0.00081 -0.00029 -0.00110 0.70554 D10 -2.43932 -0.00002 -0.00076 -0.00062 -0.00139 -2.44071 D11 2.81317 0.00002 -0.00112 0.00037 -0.00075 2.81242 D12 -0.33279 -0.00000 -0.00108 0.00004 -0.00104 -0.33383 D13 -1.35563 0.00000 -0.00128 0.00003 -0.00126 -1.35689 D14 1.78159 -0.00002 -0.00124 -0.00030 -0.00154 1.78004 D15 -0.82565 -0.00000 -0.00015 0.00019 0.00003 -0.82562 D16 -2.97968 0.00001 0.00006 -0.00006 0.00000 -2.97967 D17 1.22529 -0.00001 -0.00000 -0.00011 -0.00012 1.22517 D18 -1.05794 -0.00001 0.00024 -0.00044 -0.00020 -1.05814 D19 1.02361 -0.00001 0.00023 -0.00038 -0.00015 1.02346 D20 3.12535 -0.00001 -0.00000 -0.00015 -0.00015 3.12519 D21 1.07631 -0.00000 0.00026 -0.00009 0.00016 1.07647 D22 -3.12533 0.00000 0.00025 -0.00003 0.00022 -3.12511 D23 -1.02359 0.00000 0.00002 0.00019 0.00021 -1.02338 D24 3.13718 0.00001 0.00053 -0.00007 0.00046 3.13764 D25 -1.06446 0.00001 0.00052 -0.00001 0.00051 -1.06394 D26 1.03728 0.00002 0.00029 0.00021 0.00051 1.03779 D27 0.12174 0.00001 0.00098 0.00008 0.00106 0.12280 D28 -3.01563 0.00003 0.00094 0.00040 0.00133 -3.01430 D29 -0.82558 -0.00001 -0.00015 0.00006 -0.00010 -0.82568 D30 -2.97962 0.00001 0.00006 -0.00017 -0.00011 -2.97972 D31 1.22536 -0.00001 -0.00001 -0.00023 -0.00024 1.22512 D32 -1.05796 -0.00001 0.00024 -0.00041 -0.00017 -1.05813 D33 1.02359 -0.00001 0.00023 -0.00035 -0.00012 1.02347 D34 3.12533 -0.00001 -0.00000 -0.00012 -0.00013 3.12521 D35 1.07631 -0.00000 0.00026 -0.00010 0.00016 1.07646 D36 -3.12533 0.00000 0.00025 -0.00004 0.00021 -3.12512 D37 -1.02359 0.00000 0.00002 0.00018 0.00021 -1.02338 D38 3.13718 0.00001 0.00053 -0.00008 0.00045 3.13763 D39 -1.06446 0.00001 0.00053 -0.00002 0.00051 -1.06395 D40 1.03728 0.00001 0.00030 0.00021 0.00050 1.03778 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003757 0.001800 NO RMS Displacement 0.000799 0.001200 YES Predicted change in Energy=-1.780198D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 9 13:23:45 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003885 -0.003640 0.008304 2 6 0 0.000919 -0.001379 2.392252 3 6 0 1.526745 -0.001618 2.377318 4 6 0 1.212708 0.908358 0.196374 5 8 0 2.082637 0.392660 1.216649 6 8 0 2.207353 -0.317954 3.311316 7 8 0 -0.518079 -0.495599 1.147230 8 8 0 -0.471997 -0.276697 -1.056884 9 6 0 2.023166 1.061848 -1.069907 10 1 0 2.404155 0.085004 -1.396845 11 1 0 1.389270 1.470970 -1.866202 12 1 0 2.869207 1.737565 -0.889657 13 6 0 -0.566094 -0.855449 3.502625 14 1 0 -0.245138 -1.898628 3.380031 15 1 0 -0.200740 -0.491778 4.470897 16 1 0 -1.662649 -0.810248 3.482806 17 1 0 0.833949 1.895029 0.524972 18 1 0 -0.327856 1.048075 2.516776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.383951 0.000000 3 C 2.816263 1.525899 0.000000 4 C 1.525898 2.667946 2.383945 0.000000 5 O 2.436876 2.422985 1.345966 1.436552 0.000000 6 O 3.982958 2.411068 1.198186 3.492281 2.215436 7 O 1.345965 1.436556 2.436892 2.422983 2.749100 8 O 1.198186 3.492276 3.983012 2.411067 3.484702 9 C 2.524936 4.148069 3.641532 1.511247 2.383210 10 H 2.782732 4.487790 3.875779 2.153092 2.651109 11 H 2.758177 4.714845 4.493871 2.145210 3.338784 12 H 3.471051 4.692753 3.937015 2.147332 2.619921 13 C 3.641529 1.511247 2.524939 4.148066 3.714732 14 H 3.875763 2.153092 2.782742 4.487779 3.917750 15 H 4.493872 2.145209 2.758176 4.714845 4.072612 16 H 3.937019 2.147332 3.471055 4.692752 4.539782 17 H 2.135625 2.788734 2.740149 1.106777 2.072378 18 H 2.740180 1.106776 2.135614 2.788749 2.816092 6 7 8 9 10 6 O 0.000000 7 O 3.484654 0.000000 8 O 5.124626 2.215436 0.000000 9 C 4.597053 3.714736 2.831557 0.000000 10 H 4.729471 3.917764 2.918673 1.098301 0.000000 11 H 5.538610 4.072609 2.678368 1.096946 1.780783 12 H 4.723493 4.539784 3.904979 1.097665 1.790103 13 C 2.831521 2.383209 4.597057 5.593598 5.806173 14 H 2.918555 2.651112 4.729518 5.806167 5.811377 15 H 2.678387 3.338785 5.538610 6.169280 6.445817 16 H 3.904956 2.619916 4.723464 6.149567 6.414933 17 H 3.814085 2.816076 2.987333 2.156865 3.071664 18 H 2.987409 2.072382 3.814032 4.288565 4.869068 11 12 13 14 15 11 H 0.000000 12 H 1.793021 0.000000 13 C 6.169277 6.149565 0.000000 14 H 6.445809 6.414927 1.098301 0.000000 15 H 6.821975 6.567350 1.096946 1.780783 0.000000 16 H 6.567348 6.793195 1.097665 1.790103 1.793021 17 H 2.491169 2.483595 4.288550 4.869048 4.726283 18 H 4.726294 4.722329 2.156863 3.071662 2.491163 16 17 18 16 H 0.000000 17 H 4.722320 0.000000 18 H 2.483596 2.456502 0.000000 Stoichiometry C6H8O4 Framework group C1[X(C6H8O4)] Deg. of freedom 48 Full point group C1 NOp 1 RotChk: IX=3 Diff= 3.34D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028909 -0.961325 -0.061318 2 6 0 1.250101 -0.465539 0.432171 3 6 0 1.028916 0.961353 -0.061209 4 6 0 -1.250108 0.465532 0.432154 5 8 0 -0.258632 1.350006 -0.114073 6 8 0 1.911771 1.706023 -0.380088 7 8 0 0.258636 -1.349991 -0.114121 8 8 0 -1.911772 -1.706061 -0.380020 9 6 0 -2.610574 1.003495 0.053214 10 1 0 -2.720937 1.019578 -1.039410 11 1 0 -3.392229 0.357272 0.471189 12 1 0 -2.728629 2.022738 0.443183 13 6 0 2.610574 -1.003483 0.053230 14 1 0 2.720961 -1.019504 -1.039393 15 1 0 3.392220 -0.357285 0.471257 16 1 0 2.728619 -2.022748 0.443144 17 1 0 -1.141014 0.454629 1.533487 18 1 0 1.140989 -0.454691 1.533502 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2042263 1.2011349 0.8214079 Leave Link 202 at Wed Oct 9 13:23:45 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 20 primitive shells out of 260 were deleted. There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 180 symmetry adapted basis functions of A symmetry. 180 basis functions, 386 primitive gaussians, 190 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 564.2689000907 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.0095817776 Hartrees. Nuclear repulsion after empirical dispersion term = 564.2593183131 Hartrees. Leave Link 301 at Wed Oct 9 13:23:45 2024, MaxMem= 104857600 cpu: 0.7 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 180 RedAO= T EigKep= 2.43D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 18 MxSgA2= 18. Leave Link 302 at Wed Oct 9 13:23:45 2024, MaxMem= 104857600 cpu: 3.0 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 9 13:23:45 2024, MaxMem= 104857600 cpu: 0.5 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe) Initial guess from the checkpoint file: "lactide.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000001 0.000000 0.000127 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Oct 9 13:23:45 2024, MaxMem= 104857600 cpu: 1.8 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104779818 LenY= 104743277 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -534.233201216386 DIIS: error= 8.35D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -534.233201216386 IErMin= 1 ErrMin= 8.35D-05 ErrMax= 8.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-06 BMatP= 1.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=9.49D-06 MaxDP=2.38D-04 OVMax= 4.12D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 9.49D-06 CP: 1.00D+00 E= -534.233204071967 Delta-E= -0.000002855581 Rises=F Damp=F DIIS: error= 1.83D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -534.233204071967 IErMin= 2 ErrMin= 1.83D-05 ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-08 BMatP= 1.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D+00 0.121D+01 Coeff: -0.209D+00 0.121D+01 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=2.80D-06 MaxDP=6.78D-05 DE=-2.86D-06 OVMax= 1.57D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.30D-06 CP: 1.00D+00 1.26D+00 E= -534.233204261808 Delta-E= -0.000000189840 Rises=F Damp=F DIIS: error= 4.76D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -534.233204261808 IErMin= 3 ErrMin= 4.76D-06 ErrMax= 4.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.80D-09 BMatP= 7.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-01 0.295D+00 0.767D+00 Coeff: -0.612D-01 0.295D+00 0.767D+00 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=6.16D-07 MaxDP=1.81D-05 DE=-1.90D-07 OVMax= 3.24D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.66D-07 CP: 1.00D+00 1.29D+00 1.05D+00 E= -534.233204268783 Delta-E= -0.000000006976 Rises=F Damp=F DIIS: error= 3.96D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -534.233204268783 IErMin= 4 ErrMin= 3.96D-06 ErrMax= 3.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-09 BMatP= 7.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-01-0.155D+00 0.444D+00 0.691D+00 Coeff: 0.205D-01-0.155D+00 0.444D+00 0.691D+00 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=3.51D-07 MaxDP=1.24D-05 DE=-6.98D-09 OVMax= 1.74D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.62D-07 CP: 1.00D+00 1.30D+00 1.25D+00 7.96D-01 E= -534.233204273157 Delta-E= -0.000000004374 Rises=F Damp=F DIIS: error= 7.12D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -534.233204273157 IErMin= 5 ErrMin= 7.12D-07 ErrMax= 7.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 4.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-01-0.822D-01 0.115D+00 0.253D+00 0.702D+00 Coeff: 0.122D-01-0.822D-01 0.115D+00 0.253D+00 0.702D+00 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=9.83D-08 MaxDP=2.60D-06 DE=-4.37D-09 OVMax= 5.24D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 7.43D-08 CP: 1.00D+00 1.30D+00 1.29D+00 8.76D-01 1.01D+00 E= -534.233204273360 Delta-E= -0.000000000203 Rises=F Damp=F DIIS: error= 5.17D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -534.233204273360 IErMin= 6 ErrMin= 5.17D-07 ErrMax= 5.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-11 BMatP= 1.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.158D-02-0.700D-02-0.435D-01-0.314D-01 0.368D+00 0.713D+00 Coeff: 0.158D-02-0.700D-02-0.435D-01-0.314D-01 0.368D+00 0.713D+00 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=5.08D-08 MaxDP=1.24D-06 DE=-2.03D-10 OVMax= 4.08D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.46D-08 CP: 1.00D+00 1.30D+00 1.30D+00 8.95D-01 1.22D+00 CP: 8.84D-01 E= -534.233204273443 Delta-E= -0.000000000083 Rises=F Damp=F DIIS: error= 9.21D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -534.233204273443 IErMin= 7 ErrMin= 9.21D-08 ErrMax= 9.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-12 BMatP= 5.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-02 0.868D-02-0.197D-01-0.349D-01-0.222D-01 0.149D+00 Coeff-Com: 0.920D+00 Coeff: -0.110D-02 0.868D-02-0.197D-01-0.349D-01-0.222D-01 0.149D+00 Coeff: 0.920D+00 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=3.58D-07 DE=-8.28D-11 OVMax= 1.46D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.38D-09 CP: 1.00D+00 1.30D+00 1.31D+00 9.03D-01 1.29D+00 CP: 1.02D+00 1.22D+00 E= -534.233204273437 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 3.21D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -534.233204273443 IErMin= 8 ErrMin= 3.21D-08 ErrMax= 3.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-13 BMatP= 2.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-03 0.194D-02-0.988D-03-0.368D-02-0.266D-01-0.161D-01 Coeff-Com: 0.125D+00 0.921D+00 Coeff: -0.290D-03 0.194D-02-0.988D-03-0.368D-02-0.266D-01-0.161D-01 Coeff: 0.125D+00 0.921D+00 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=6.68D-09 MaxDP=1.38D-07 DE= 5.46D-12 OVMax= 5.86D-07 SCF Done: E(RwB97XD) = -534.233204273 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0059 KE= 5.310819098221D+02 PE=-2.378926263920D+03 EE= 7.493518315114D+02 Leave Link 502 at Wed Oct 9 13:23:59 2024, MaxMem= 104857600 cpu: 214.3 elap: 13.4 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed Oct 9 13:23:59 2024, MaxMem= 104857600 cpu: 2.0 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 9 13:23:59 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Oct 9 13:24:03 2024, MaxMem= 104857600 cpu: 64.0 elap: 4.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l716.exe) Dipole =-1.51815170D-05 3.48768717D-05 1.04037404D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016310 0.000054179 -0.000034705 2 6 0.000024936 0.000007331 -0.000010753 3 6 -0.000039885 -0.000027729 0.000035475 4 6 -0.000015767 -0.000023596 0.000008416 5 8 0.000045800 0.000012872 -0.000039247 6 8 0.000004131 0.000018891 -0.000002448 7 8 -0.000029260 -0.000039690 0.000036842 8 8 -0.000003034 -0.000003170 0.000007451 9 6 0.000002707 0.000008297 -0.000020610 10 1 -0.000005613 0.000001189 0.000001935 11 1 -0.000001908 -0.000002786 0.000000063 12 1 -0.000002691 -0.000001961 -0.000005398 13 6 -0.000003112 -0.000003862 0.000021865 14 1 0.000003846 0.000005116 -0.000000531 15 1 0.000002982 -0.000000979 -0.000000612 16 1 0.000004102 -0.000001527 0.000004272 17 1 -0.000003456 -0.000002308 -0.000002113 18 1 -0.000000089 -0.000000267 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054179 RMS 0.000018729 Leave Link 716 at Wed Oct 9 13:24:03 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051876 RMS 0.000009481 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .94814D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -1.35D-07 DEPred=-1.78D-07 R= 7.57D-01 Trust test= 7.57D-01 RLast= 5.32D-03 DXMaxT set to 1.50D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00496 0.00562 0.00576 0.00890 0.01265 Eigenvalues --- 0.01740 0.04295 0.04893 0.05103 0.05185 Eigenvalues --- 0.05799 0.05835 0.05876 0.05883 0.05997 Eigenvalues --- 0.08373 0.08636 0.16000 0.16000 0.16000 Eigenvalues --- 0.16028 0.16041 0.16480 0.16841 0.18005 Eigenvalues --- 0.19684 0.20731 0.24508 0.24998 0.25183 Eigenvalues --- 0.28442 0.29344 0.30810 0.30872 0.32854 Eigenvalues --- 0.32956 0.33735 0.33762 0.33791 0.33881 Eigenvalues --- 0.34022 0.34521 0.36113 0.36199 0.49649 Eigenvalues --- 0.53067 1.03482 1.06422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-9.03318769D-08. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -1.35D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3681746777D-03 NUsed= 3 OKEnD=F EnDIS=F InvSVX: RCond= 5.88D-07 Info= 0 Equed=N FErr= 2.58D-14 BErr= 0.00D+00 DidBck=F Rises=F RFO-DIIS coefs: 1.04256 0.20323 -0.24579 Iteration 1 RMS(Cart)= 0.00040058 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000011 ITry= 1 IFail=0 DXMaxC= 2.18D-03 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88353 -0.00001 0.00017 -0.00016 0.00002 2.88355 R2 2.54351 0.00005 -0.00012 0.00020 0.00008 2.54358 R3 2.26424 -0.00000 0.00002 -0.00002 0.00000 2.26425 R4 2.88353 -0.00001 0.00017 -0.00017 0.00001 2.88354 R5 2.71470 0.00000 -0.00035 0.00027 -0.00008 2.71462 R6 2.85584 0.00002 -0.00005 0.00010 0.00005 2.85589 R7 2.09150 -0.00000 0.00007 -0.00006 0.00001 2.09151 R8 2.54351 0.00005 -0.00012 0.00019 0.00008 2.54358 R9 2.26424 -0.00000 0.00002 -0.00002 0.00000 2.26425 R10 2.71469 0.00001 -0.00035 0.00028 -0.00007 2.71462 R11 2.85584 0.00002 -0.00005 0.00010 0.00005 2.85589 R12 2.09150 -0.00000 0.00007 -0.00006 0.00001 2.09151 R13 2.07549 -0.00000 0.00006 -0.00007 -0.00000 2.07549 R14 2.07293 -0.00000 -0.00002 0.00003 0.00000 2.07293 R15 2.07429 -0.00000 0.00004 -0.00003 0.00000 2.07429 R16 2.07549 -0.00000 0.00006 -0.00007 -0.00000 2.07549 R17 2.07293 -0.00000 -0.00002 0.00003 0.00001 2.07293 R18 2.07429 -0.00000 0.00004 -0.00003 0.00000 2.07429 A1 2.00576 0.00001 -0.00005 0.00010 0.00005 2.00581 A2 2.16569 -0.00000 0.00008 -0.00009 -0.00001 2.16567 A3 2.11173 -0.00001 -0.00003 -0.00000 -0.00003 2.11169 A4 1.93128 0.00001 0.00014 -0.00004 0.00011 1.93139 A5 1.96306 -0.00000 -0.00008 0.00003 -0.00005 1.96300 A6 1.87370 0.00000 -0.00010 0.00003 -0.00008 1.87362 A7 1.88263 0.00000 -0.00014 0.00019 0.00004 1.88267 A8 1.89273 -0.00000 0.00019 -0.00018 0.00001 1.89274 A9 1.91958 0.00000 0.00001 -0.00004 -0.00003 1.91955 A10 2.00576 0.00001 -0.00005 0.00009 0.00003 2.00580 A11 2.16569 -0.00000 0.00008 -0.00009 -0.00000 2.16568 A12 2.11173 -0.00001 -0.00003 -0.00000 -0.00003 2.11169 A13 1.93126 0.00001 0.00014 0.00003 0.00017 1.93144 A14 1.96305 0.00000 -0.00008 0.00003 -0.00005 1.96301 A15 1.87371 -0.00000 -0.00010 -0.00003 -0.00013 1.87358 A16 1.88263 -0.00000 -0.00014 0.00018 0.00003 1.88266 A17 1.89273 -0.00000 0.00019 -0.00017 0.00002 1.89275 A18 1.91958 0.00000 0.00001 -0.00005 -0.00004 1.91954 A19 2.05726 -0.00002 0.00003 -0.00003 -0.00000 2.05726 A20 2.05727 -0.00002 0.00004 -0.00006 -0.00003 2.05724 A21 1.92317 -0.00001 0.00021 -0.00021 -0.00000 1.92317 A22 1.91370 0.00000 -0.00027 0.00025 -0.00002 1.91368 A23 1.91588 0.00000 0.00002 -0.00001 0.00001 1.91589 A24 1.89240 0.00000 0.00003 -0.00001 0.00002 1.89242 A25 1.90607 0.00000 -0.00002 0.00000 -0.00002 1.90605 A26 1.91242 -0.00000 0.00003 -0.00001 0.00002 1.91243 A27 1.92317 -0.00001 0.00021 -0.00021 -0.00000 1.92316 A28 1.91370 0.00000 -0.00027 0.00025 -0.00002 1.91369 A29 1.91588 0.00000 0.00002 -0.00001 0.00001 1.91589 A30 1.89240 0.00000 0.00003 -0.00001 0.00001 1.89241 A31 1.90607 0.00000 -0.00002 0.00000 -0.00002 1.90606 A32 1.91242 -0.00000 0.00003 -0.00001 0.00002 1.91243 D1 0.70560 -0.00001 -0.00045 -0.00022 -0.00067 0.70493 D2 2.81247 -0.00000 -0.00059 0.00005 -0.00054 2.81193 D3 -1.35683 -0.00000 -0.00069 -0.00002 -0.00071 -1.35754 D4 -2.44097 0.00000 -0.00043 0.00014 -0.00028 -2.44125 D5 -0.33410 0.00000 -0.00057 0.00041 -0.00015 -0.33425 D6 1.77979 0.00000 -0.00067 0.00035 -0.00032 1.77947 D7 0.12273 0.00001 0.00053 0.00016 0.00069 0.12343 D8 -3.01405 0.00000 0.00051 -0.00019 0.00032 -3.01373 D9 0.70554 -0.00000 -0.00045 0.00004 -0.00042 0.70513 D10 -2.44071 -0.00001 -0.00044 -0.00059 -0.00103 -2.44174 D11 2.81242 0.00000 -0.00059 0.00027 -0.00032 2.81210 D12 -0.33383 -0.00000 -0.00058 -0.00035 -0.00094 -0.33477 D13 -1.35689 0.00000 -0.00070 0.00025 -0.00044 -1.35733 D14 1.78004 -0.00001 -0.00069 -0.00037 -0.00106 1.77898 D15 -0.82562 -0.00000 -0.00008 -0.00011 -0.00018 -0.82580 D16 -2.97967 -0.00000 0.00003 -0.00024 -0.00021 -2.97989 D17 1.22517 -0.00000 -0.00001 -0.00020 -0.00021 1.22496 D18 -1.05814 -0.00000 0.00011 -0.00015 -0.00004 -1.05818 D19 1.02346 -0.00000 0.00011 -0.00014 -0.00003 1.02343 D20 3.12519 -0.00000 -0.00001 -0.00001 -0.00002 3.12518 D21 1.07647 0.00000 0.00014 -0.00005 0.00009 1.07656 D22 -3.12511 0.00000 0.00013 -0.00004 0.00010 -3.12502 D23 -1.02338 0.00001 0.00002 0.00009 0.00011 -1.02327 D24 3.13764 -0.00000 0.00029 -0.00017 0.00011 3.13775 D25 -1.06394 -0.00000 0.00028 -0.00016 0.00012 -1.06382 D26 1.03779 0.00000 0.00017 -0.00003 0.00013 1.03792 D27 0.12280 0.00000 0.00053 -0.00011 0.00042 0.12322 D28 -3.01430 0.00001 0.00053 0.00049 0.00102 -3.01328 D29 -0.82568 0.00000 -0.00008 0.00016 0.00008 -0.82560 D30 -2.97972 -0.00000 0.00003 -0.00002 0.00001 -2.97972 D31 1.22512 0.00000 -0.00001 0.00004 0.00003 1.22515 D32 -1.05813 -0.00000 0.00011 -0.00021 -0.00010 -1.05823 D33 1.02347 -0.00000 0.00011 -0.00020 -0.00009 1.02338 D34 3.12521 -0.00000 -0.00001 -0.00007 -0.00008 3.12513 D35 1.07646 0.00000 0.00014 -0.00003 0.00011 1.07657 D36 -3.12512 0.00000 0.00014 -0.00002 0.00011 -3.12501 D37 -1.02338 0.00001 0.00002 0.00011 0.00013 -1.02326 D38 3.13763 -0.00000 0.00029 -0.00016 0.00013 3.13776 D39 -1.06395 -0.00000 0.00029 -0.00015 0.00014 -1.06382 D40 1.03778 0.00000 0.00017 -0.00002 0.00015 1.03793 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002184 0.001800 NO RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-4.098160D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 9 13:24:03 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003662 -0.003199 0.008313 2 6 0 0.000843 -0.001476 2.392239 3 6 0 1.526676 -0.001428 2.377421 4 6 0 1.212812 0.908382 0.196379 5 8 0 2.082640 0.392638 1.216668 6 8 0 2.207271 -0.316799 3.311758 7 8 0 -0.518094 -0.495586 1.147198 8 8 0 -0.472433 -0.275926 -1.056866 9 6 0 2.023252 1.061598 -1.069979 10 1 0 2.403953 0.084637 -1.396898 11 1 0 1.389406 1.470868 -1.866240 12 1 0 2.869505 1.737074 -0.889810 13 6 0 -0.566028 -0.855733 3.502576 14 1 0 -0.244871 -1.898842 3.379924 15 1 0 -0.200750 -0.492030 4.470867 16 1 0 -1.662594 -0.810761 3.482740 17 1 0 0.834251 1.895175 0.524851 18 1 0 -0.328056 1.047927 2.516914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.383929 0.000000 3 C 2.816425 1.525904 0.000000 4 C 1.525907 2.668054 2.383948 0.000000 5 O 2.436998 2.423050 1.346006 1.436517 0.000000 6 O 3.983338 2.411071 1.198187 3.492220 2.215453 7 O 1.346007 1.436513 2.436950 2.423060 2.749106 8 O 1.198188 3.492226 3.983229 2.411071 3.484873 9 C 2.524926 4.148158 3.641590 1.511274 2.383230 10 H 2.782756 4.487751 3.875888 2.153114 2.651194 11 H 2.758099 4.714928 4.493903 2.145221 3.338784 12 H 3.471057 4.692933 3.937052 2.147363 2.619907 13 C 3.641598 1.511273 2.524920 4.148170 3.714734 14 H 3.875951 2.153113 2.782727 4.487795 3.917635 15 H 4.493899 2.145222 2.758116 4.714930 4.072631 16 H 3.937030 2.147361 3.471051 4.692929 4.539827 17 H 2.135536 2.789084 2.740177 1.106781 2.072367 18 H 2.740070 1.106782 2.135564 2.789020 2.816292 6 7 8 9 10 6 O 0.000000 7 O 3.484953 0.000000 8 O 5.125169 2.215454 0.000000 9 C 4.597114 3.714719 2.831535 0.000000 10 H 4.729827 3.917581 2.918771 1.098300 0.000000 11 H 5.538621 4.072629 2.678212 1.096949 1.780794 12 H 4.723359 4.539824 3.904950 1.097667 1.790091 13 C 2.831616 2.383235 4.597113 5.593638 5.806025 14 H 2.918991 2.651196 4.729773 5.806051 5.811066 15 H 2.678209 3.338786 5.538624 6.169353 6.445749 16 H 3.905009 2.619918 4.723405 6.149670 6.414780 17 H 3.813772 2.816362 2.987128 2.156863 3.071666 18 H 2.986994 2.072359 3.813836 4.288897 4.869263 11 12 13 14 15 11 H 0.000000 12 H 1.793036 0.000000 13 C 6.169358 6.149683 0.000000 14 H 6.445778 6.414815 1.098300 0.000000 15 H 6.822059 6.567513 1.096949 1.780793 0.000000 16 H 6.567505 6.793422 1.097667 1.790092 1.793035 17 H 2.491094 2.483651 4.288954 4.869344 4.726629 18 H 4.726584 4.722827 2.156869 3.071670 2.491105 16 17 18 16 H 0.000000 17 H 4.722863 0.000000 18 H 2.483654 2.457052 0.000000 Stoichiometry C6H8O4 Framework group C1[X(C6H8O4)] Deg. of freedom 48 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.35D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.029072 -0.961323 -0.060989 2 6 0 1.250087 -0.465746 0.431911 3 6 0 1.029061 0.961262 -0.061220 4 6 0 -1.250075 0.465757 0.431954 5 8 0 -0.258487 1.350021 -0.114316 6 8 0 1.912054 1.706171 -0.379163 7 8 0 0.258481 -1.350040 -0.114267 8 8 0 -1.912055 -1.706094 -0.379284 9 6 0 -2.610497 1.003724 0.052752 10 1 0 -2.720784 1.019487 -1.039883 11 1 0 -3.392219 0.357678 0.470882 12 1 0 -2.728499 2.023103 0.442387 13 6 0 2.610502 -1.003752 0.052742 14 1 0 2.720773 -1.019617 -1.039893 15 1 0 3.392232 -0.357670 0.470801 16 1 0 2.728504 -2.023094 0.442471 17 1 0 -1.141150 0.455069 1.533310 18 1 0 1.141164 -0.454957 1.533267 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2041867 1.2011310 0.8213303 Leave Link 202 at Wed Oct 9 13:24:03 2024, MaxMem= 104857600 cpu: 0.2 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 20 primitive shells out of 260 were deleted. There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 180 symmetry adapted basis functions of A symmetry. 180 basis functions, 386 primitive gaussians, 190 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 564.2615916264 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.0095816103 Hartrees. Nuclear repulsion after empirical dispersion term = 564.2520100161 Hartrees. Leave Link 301 at Wed Oct 9 13:24:03 2024, MaxMem= 104857600 cpu: 0.7 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 180 RedAO= T EigKep= 2.43D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 18 MxSgA2= 18. Leave Link 302 at Wed Oct 9 13:24:03 2024, MaxMem= 104857600 cpu: 3.0 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 9 13:24:03 2024, MaxMem= 104857600 cpu: 0.5 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe) Initial guess from the checkpoint file: "lactide.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000002 -0.000001 0.000042 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Oct 9 13:24:03 2024, MaxMem= 104857600 cpu: 1.8 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104779818 LenY= 104743277 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -534.233203502660 DIIS: error= 3.84D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -534.233203502660 IErMin= 1 ErrMin= 3.84D-05 ErrMax= 3.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-07 BMatP= 4.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.888 Goal= None Shift= 0.000 RMSDP=4.78D-06 MaxDP=1.41D-04 OVMax= 2.00D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.78D-06 CP: 1.00D+00 E= -534.233204213857 Delta-E= -0.000000711197 Rises=F Damp=F DIIS: error= 9.23D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -534.233204213857 IErMin= 2 ErrMin= 9.23D-06 ErrMax= 9.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 4.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D+00 0.121D+01 Coeff: -0.209D+00 0.121D+01 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=1.42D-06 MaxDP=4.03D-05 DE=-7.11D-07 OVMax= 7.74D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 6.33D-07 CP: 1.00D+00 1.27D+00 E= -534.233204261064 Delta-E= -0.000000047207 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -534.233204261064 IErMin= 3 ErrMin= 1.77D-06 ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 1.86D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-01 0.155D+00 0.882D+00 Coeff: -0.372D-01 0.155D+00 0.882D+00 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=3.22D-07 MaxDP=8.64D-06 DE=-4.72D-08 OVMax= 1.58D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.86D-07 CP: 1.00D+00 1.29D+00 1.13D+00 E= -534.233204262167 Delta-E= -0.000000001103 Rises=F Damp=F DIIS: error= 2.09D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -534.233204262167 IErMin= 3 ErrMin= 1.77D-06 ErrMax= 2.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 1.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-01-0.150D+00 0.573D+00 0.558D+00 Coeff: 0.192D-01-0.150D+00 0.573D+00 0.558D+00 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=1.71D-07 MaxDP=6.36D-06 DE=-1.10D-09 OVMax= 9.01D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 7.98D-08 CP: 1.00D+00 1.30D+00 1.30D+00 6.59D-01 E= -534.233204263392 Delta-E= -0.000000001225 Rises=F Damp=F DIIS: error= 2.56D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -534.233204263392 IErMin= 5 ErrMin= 2.56D-07 ErrMax= 2.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 1.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.736D-02-0.464D-01 0.431D-02 0.873D-01 0.947D+00 Coeff: 0.736D-02-0.464D-01 0.431D-02 0.873D-01 0.947D+00 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=5.01D-08 MaxDP=1.26D-06 DE=-1.23D-09 OVMax= 3.06D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.34D-08 CP: 1.00D+00 1.30D+00 1.34D+00 7.39D-01 1.21D+00 E= -534.233204263442 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 8.10D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -534.233204263442 IErMin= 6 ErrMin= 8.10D-08 ErrMax= 8.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-12 BMatP= 2.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.849D-04 0.253D-02-0.444D-01-0.234D-01 0.189D+00 0.876D+00 Coeff: 0.849D-04 0.253D-02-0.444D-01-0.234D-01 0.189D+00 0.876D+00 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=4.27D-07 DE=-5.00D-11 OVMax= 1.32D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.87D-09 CP: 1.00D+00 1.30D+00 1.35D+00 7.56D-01 1.34D+00 CP: 1.11D+00 E= -534.233204263433 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 4.41D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -534.233204263442 IErMin= 7 ErrMin= 4.41D-08 ErrMax= 4.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-12 BMatP= 2.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-02 0.834D-02-0.237D-01-0.247D-01-0.424D-01 0.451D+00 Coeff-Com: 0.632D+00 Coeff: -0.104D-02 0.834D-02-0.237D-01-0.247D-01-0.424D-01 0.451D+00 Coeff: 0.632D+00 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=6.76D-09 MaxDP=2.34D-07 DE= 8.87D-12 OVMax= 4.47D-07 SCF Done: E(RwB97XD) = -534.233204263 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0059 KE= 5.310816714787D+02 PE=-2.378911488508D+03 EE= 7.493446027502D+02 Leave Link 502 at Wed Oct 9 13:24:15 2024, MaxMem= 104857600 cpu: 188.0 elap: 11.8 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Wed Oct 9 13:24:15 2024, MaxMem= 104857600 cpu: 2.0 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 9 13:24:15 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Oct 9 13:24:19 2024, MaxMem= 104857600 cpu: 64.1 elap: 4.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l716.exe) Dipole = 3.65341014D-05-8.21400988D-05 1.03935073D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040790 -0.000011787 -0.000022833 2 6 0.000036806 -0.000007109 0.000004623 3 6 -0.000023806 0.000054116 0.000042618 4 6 -0.000041580 -0.000001906 -0.000010727 5 8 0.000029080 -0.000015608 -0.000020877 6 8 -0.000005205 -0.000014997 -0.000019235 7 8 -0.000032379 -0.000020016 0.000006048 8 8 -0.000008541 0.000013419 0.000016155 9 6 -0.000002184 0.000007705 -0.000011976 10 1 -0.000006113 -0.000000770 0.000001053 11 1 0.000000979 -0.000004051 0.000000959 12 1 -0.000005638 -0.000001460 -0.000004085 13 6 -0.000003941 0.000002619 0.000014335 14 1 0.000004317 0.000002984 -0.000000660 15 1 0.000001936 -0.000002726 -0.000003190 16 1 0.000005684 0.000000023 0.000004482 17 1 0.000006281 0.000001449 0.000002686 18 1 0.000003516 -0.000001885 0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054116 RMS 0.000017087 Leave Link 716 at Wed Oct 9 13:24:19 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025052 RMS 0.000007113 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .71133D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= 1.00D-08 DEPred=-4.10D-08 R=-2.44D-01 Trust test=-2.44D-01 RLast= 2.69D-03 DXMaxT set to 7.50D-02 ITU= -1 0 1 1 -1 1 0 Eigenvalues --- 0.00286 0.00562 0.00565 0.01077 0.01709 Eigenvalues --- 0.02608 0.04331 0.04895 0.05075 0.05362 Eigenvalues --- 0.05790 0.05835 0.05876 0.05883 0.05966 Eigenvalues --- 0.08433 0.08672 0.16000 0.16000 0.16001 Eigenvalues --- 0.16008 0.16058 0.16469 0.17140 0.17894 Eigenvalues --- 0.19527 0.20749 0.23483 0.24854 0.25011 Eigenvalues --- 0.28443 0.29233 0.30743 0.30814 0.32862 Eigenvalues --- 0.32905 0.33735 0.33774 0.33791 0.33881 Eigenvalues --- 0.33989 0.34638 0.36076 0.36202 0.49667 Eigenvalues --- 0.50621 1.03482 1.06603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-6.06501689D-08. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-03 Rises=F DC= 1.00D-08 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2875496559D-03 NUsed= 4 OKEnD=F EnDIS=F InvSVX: RCond= 3.88D-07 Info= 0 Equed=N FErr= 9.82D-14 BErr= 3.11D-17 DidBck=T Rises=F RFO-DIIS coefs: 0.52668 0.73596 -0.24987 -0.01277 Iteration 1 RMS(Cart)= 0.00008397 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 ITry= 1 IFail=0 DXMaxC= 4.42D-04 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88355 -0.00001 0.00001 -0.00005 -0.00004 2.88350 R2 2.54358 0.00002 -0.00004 0.00009 0.00005 2.54364 R3 2.26425 -0.00001 -0.00000 -0.00001 -0.00001 2.26424 R4 2.88354 -0.00002 0.00002 -0.00005 -0.00004 2.88350 R5 2.71462 0.00002 -0.00006 0.00010 0.00004 2.71466 R6 2.85589 0.00001 -0.00001 0.00003 0.00002 2.85591 R7 2.09151 -0.00000 0.00000 -0.00001 -0.00001 2.09151 R8 2.54358 0.00003 -0.00004 0.00009 0.00005 2.54364 R9 2.26425 -0.00001 -0.00000 -0.00001 -0.00001 2.26424 R10 2.71462 0.00001 -0.00007 0.00010 0.00003 2.71466 R11 2.85589 0.00001 -0.00001 0.00003 0.00002 2.85591 R12 2.09151 -0.00000 0.00000 -0.00001 -0.00000 2.09151 R13 2.07549 -0.00000 0.00000 -0.00001 -0.00001 2.07548 R14 2.07293 -0.00001 0.00001 -0.00003 -0.00001 2.07292 R15 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 R16 2.07549 -0.00000 0.00000 -0.00001 -0.00001 2.07548 R17 2.07293 -0.00001 0.00001 -0.00003 -0.00001 2.07292 R18 2.07429 -0.00000 -0.00000 -0.00000 -0.00000 2.07429 A1 2.00581 0.00001 -0.00003 0.00006 0.00003 2.00584 A2 2.16567 -0.00000 0.00000 -0.00001 -0.00000 2.16567 A3 2.11169 -0.00001 0.00003 -0.00006 -0.00003 2.11166 A4 1.93139 0.00000 0.00003 0.00002 0.00005 1.93143 A5 1.96300 0.00001 -0.00005 0.00007 0.00002 1.96303 A6 1.87362 -0.00001 -0.00006 0.00005 -0.00001 1.87362 A7 1.88267 -0.00001 0.00004 -0.00007 -0.00003 1.88264 A8 1.89274 0.00000 0.00005 -0.00008 -0.00004 1.89271 A9 1.91955 0.00000 -0.00001 0.00001 -0.00001 1.91954 A10 2.00580 0.00001 -0.00002 0.00007 0.00004 2.00584 A11 2.16568 -0.00000 -0.00000 -0.00001 -0.00001 2.16567 A12 2.11169 -0.00000 0.00003 -0.00006 -0.00003 2.11166 A13 1.93144 0.00000 -0.00001 0.00001 0.00000 1.93144 A14 1.96301 -0.00000 -0.00005 0.00007 0.00002 1.96303 A15 1.87358 0.00001 -0.00002 0.00006 0.00003 1.87361 A16 1.88266 -0.00000 0.00005 -0.00007 -0.00002 1.88264 A17 1.89275 -0.00000 0.00004 -0.00008 -0.00004 1.89271 A18 1.91954 -0.00000 -0.00000 0.00001 0.00000 1.91954 A19 2.05726 -0.00001 0.00003 -0.00009 -0.00006 2.05720 A20 2.05724 -0.00001 0.00004 -0.00009 -0.00004 2.05720 A21 1.92317 -0.00001 0.00002 -0.00006 -0.00004 1.92313 A22 1.91368 0.00001 -0.00001 0.00004 0.00002 1.91371 A23 1.91589 -0.00000 -0.00002 0.00002 0.00001 1.91590 A24 1.89242 0.00000 0.00000 0.00000 0.00000 1.89242 A25 1.90605 0.00000 -0.00000 0.00000 0.00000 1.90605 A26 1.91243 -0.00000 0.00000 -0.00000 0.00000 1.91244 A27 1.92316 -0.00001 0.00002 -0.00006 -0.00004 1.92313 A28 1.91369 0.00000 -0.00001 0.00004 0.00002 1.91371 A29 1.91589 0.00000 -0.00002 0.00002 0.00001 1.91590 A30 1.89241 0.00000 0.00000 0.00000 0.00000 1.89242 A31 1.90606 0.00000 -0.00000 0.00000 -0.00000 1.90605 A32 1.91243 -0.00000 0.00000 -0.00000 0.00000 1.91244 D1 0.70493 0.00000 0.00004 -0.00007 -0.00003 0.70491 D2 2.81193 0.00000 0.00006 -0.00009 -0.00004 2.81189 D3 -1.35754 0.00000 0.00001 -0.00001 0.00000 -1.35754 D4 -2.44125 -0.00001 -0.00032 0.00002 -0.00030 -2.44155 D5 -0.33425 -0.00001 -0.00030 -0.00001 -0.00031 -0.33456 D6 1.77947 -0.00001 -0.00035 0.00008 -0.00027 1.77919 D7 0.12343 -0.00000 -0.00006 0.00013 0.00007 0.12350 D8 -3.01373 0.00001 0.00029 0.00005 0.00033 -3.01340 D9 0.70513 -0.00001 -0.00011 -0.00009 -0.00020 0.70492 D10 -2.44174 0.00001 0.00010 0.00007 0.00017 -2.44157 D11 2.81210 -0.00001 -0.00007 -0.00011 -0.00019 2.81191 D12 -0.33477 0.00001 0.00014 0.00004 0.00019 -0.33458 D13 -1.35733 -0.00001 -0.00015 -0.00003 -0.00018 -1.35752 D14 1.77898 0.00001 0.00006 0.00013 0.00019 1.77918 D15 -0.82580 0.00000 0.00009 -0.00006 0.00003 -0.82577 D16 -2.97989 -0.00000 0.00010 -0.00011 -0.00001 -2.97989 D17 1.22496 0.00000 0.00007 -0.00003 0.00004 1.22500 D18 -1.05818 -0.00000 -0.00003 -0.00002 -0.00005 -1.05823 D19 1.02343 -0.00000 -0.00002 -0.00003 -0.00005 1.02338 D20 3.12518 -0.00000 -0.00003 0.00000 -0.00003 3.12515 D21 1.07656 0.00000 0.00001 0.00000 0.00001 1.07657 D22 -3.12502 0.00000 0.00002 -0.00001 0.00001 -3.12501 D23 -1.02327 0.00000 0.00000 0.00002 0.00003 -1.02324 D24 3.13775 -0.00000 0.00008 -0.00013 -0.00005 3.13770 D25 -1.06382 -0.00000 0.00009 -0.00015 -0.00006 -1.06388 D26 1.03792 0.00000 0.00008 -0.00011 -0.00003 1.03789 D27 0.12322 0.00001 0.00010 0.00015 0.00025 0.12347 D28 -3.01328 -0.00001 -0.00011 0.00000 -0.00011 -3.01338 D29 -0.82560 -0.00001 -0.00007 -0.00008 -0.00015 -0.82575 D30 -2.97972 -0.00001 -0.00003 -0.00013 -0.00016 -2.97988 D31 1.22515 -0.00000 -0.00007 -0.00006 -0.00013 1.22502 D32 -1.05823 0.00000 0.00001 -0.00001 -0.00001 -1.05823 D33 1.02338 0.00000 0.00002 -0.00003 -0.00001 1.02337 D34 3.12513 0.00000 0.00000 0.00001 0.00001 3.12514 D35 1.07657 0.00000 -0.00000 0.00000 -0.00000 1.07657 D36 -3.12501 0.00000 0.00001 -0.00001 -0.00000 -3.12501 D37 -1.02326 0.00000 -0.00001 0.00002 0.00002 -1.02324 D38 3.13776 -0.00000 0.00007 -0.00013 -0.00006 3.13770 D39 -1.06382 -0.00000 0.00008 -0.00015 -0.00006 -1.06388 D40 1.03793 -0.00000 0.00007 -0.00011 -0.00004 1.03789 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000442 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-2.240861D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5259 -DE/DX = 0.0 ! ! R2 R(1,7) 1.346 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1982 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5259 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4365 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5113 -DE/DX = 0.0 ! ! R7 R(2,18) 1.1068 -DE/DX = 0.0 ! ! R8 R(3,5) 1.346 -DE/DX = 0.0 ! ! R9 R(3,6) 1.1982 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4365 -DE/DX = 0.0 ! ! R11 R(4,9) 1.5113 -DE/DX = 0.0 ! ! R12 R(4,17) 1.1068 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0983 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0969 -DE/DX = 0.0 ! ! R15 R(9,12) 1.0977 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0969 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0977 -DE/DX = 0.0 ! ! A1 A(4,1,7) 114.9243 -DE/DX = 0.0 ! ! A2 A(4,1,8) 124.084 -DE/DX = 0.0 ! ! A3 A(7,1,8) 120.9912 -DE/DX = 0.0 ! ! A4 A(3,2,7) 110.6602 -DE/DX = 0.0 ! ! A5 A(3,2,13) 112.4719 -DE/DX = 0.0 ! ! A6 A(3,2,18) 107.3506 -DE/DX = 0.0 ! ! A7 A(7,2,13) 107.8691 -DE/DX = 0.0 ! ! A8 A(7,2,18) 108.4462 -DE/DX = 0.0 ! ! A9 A(13,2,18) 109.982 -DE/DX = 0.0 ! ! A10 A(2,3,5) 114.9237 -DE/DX = 0.0 ! ! A11 A(2,3,6) 124.0844 -DE/DX = 0.0 ! ! A12 A(5,3,6) 120.9912 -DE/DX = 0.0 ! ! A13 A(1,4,5) 110.6631 -DE/DX = 0.0 ! ! A14 A(1,4,9) 112.4721 -DE/DX = 0.0 ! ! A15 A(1,4,17) 107.3483 -DE/DX = 0.0 ! ! A16 A(5,4,9) 107.8685 -DE/DX = 0.0 ! ! A17 A(5,4,17) 108.4466 -DE/DX = 0.0 ! ! A18 A(9,4,17) 109.9815 -DE/DX = 0.0 ! ! A19 A(3,5,4) 117.8724 -DE/DX = 0.0 ! ! A20 A(1,7,2) 117.8711 -DE/DX = 0.0 ! ! A21 A(4,9,10) 110.1892 -DE/DX = 0.0 ! ! A22 A(4,9,11) 109.6461 -DE/DX = 0.0 ! ! A23 A(4,9,12) 109.7724 -DE/DX = 0.0 ! ! A24 A(10,9,11) 108.4274 -DE/DX = 0.0 ! ! A25 A(10,9,12) 109.2088 -DE/DX = 0.0 ! ! A26 A(11,9,12) 109.5743 -DE/DX = 0.0 ! ! A27 A(2,13,14) 110.1892 -DE/DX = 0.0 ! ! A28 A(2,13,15) 109.6462 -DE/DX = 0.0 ! ! A29 A(2,13,16) 109.7723 -DE/DX = 0.0 ! ! A30 A(14,13,15) 108.4274 -DE/DX = 0.0 ! ! A31 A(14,13,16) 109.2089 -DE/DX = 0.0 ! ! A32 A(15,13,16) 109.5743 -DE/DX = 0.0 ! ! D1 D(7,1,4,5) 40.3896 -DE/DX = 0.0 ! ! D2 D(7,1,4,9) 161.1117 -DE/DX = 0.0 ! ! D3 D(7,1,4,17) -77.7813 -DE/DX = 0.0 ! ! D4 D(8,1,4,5) -139.8732 -DE/DX = 0.0 ! ! D5 D(8,1,4,9) -19.1511 -DE/DX = 0.0 ! ! D6 D(8,1,4,17) 101.9559 -DE/DX = 0.0 ! ! D7 D(4,1,7,2) 7.0719 -DE/DX = 0.0 ! ! D8 D(8,1,7,2) -172.6741 -DE/DX = 0.0 ! ! D9 D(7,2,3,5) 40.4008 -DE/DX = 0.0 ! ! D10 D(7,2,3,6) -139.9014 -DE/DX = 0.0 ! ! D11 D(13,2,3,5) 161.1215 -DE/DX = 0.0 ! ! D12 D(13,2,3,6) -19.1807 -DE/DX = 0.0 ! ! D13 D(18,2,3,5) -77.7695 -DE/DX = 0.0 ! ! D14 D(18,2,3,6) 101.9283 -DE/DX = 0.0 ! ! D15 D(3,2,7,1) -47.3149 -DE/DX = 0.0 ! ! D16 D(13,2,7,1) -170.735 -DE/DX = 0.0 ! ! D17 D(18,2,7,1) 70.1852 -DE/DX = 0.0 ! ! D18 D(3,2,13,14) -60.6293 -DE/DX = 0.0 ! ! D19 D(3,2,13,15) 58.6381 -DE/DX = 0.0 ! ! D20 D(3,2,13,16) 179.0594 -DE/DX = 0.0 ! ! D21 D(7,2,13,14) 61.6825 -DE/DX = 0.0 ! ! D22 D(7,2,13,15) -179.0502 -DE/DX = 0.0 ! ! D23 D(7,2,13,16) -58.6289 -DE/DX = 0.0 ! ! D24 D(18,2,13,14) 179.7801 -DE/DX = 0.0 ! ! D25 D(18,2,13,15) -60.9526 -DE/DX = 0.0 ! ! D26 D(18,2,13,16) 59.4687 -DE/DX = 0.0 ! ! D27 D(2,3,5,4) 7.06 -DE/DX = 0.0 ! ! D28 D(6,3,5,4) -172.648 -DE/DX = 0.0 ! ! D29 D(1,4,5,3) -47.3033 -DE/DX = 0.0 ! ! D30 D(9,4,5,3) -170.7251 -DE/DX = 0.0 ! ! D31 D(17,4,5,3) 70.1958 -DE/DX = 0.0 ! ! D32 D(1,4,9,10) -60.632 -DE/DX = 0.0 ! ! D33 D(1,4,9,11) 58.6353 -DE/DX = 0.0 ! ! D34 D(1,4,9,12) 179.0567 -DE/DX = 0.0 ! ! D35 D(5,4,9,10) 61.6831 -DE/DX = 0.0 ! ! D36 D(5,4,9,11) -179.0496 -DE/DX = 0.0 ! ! D37 D(5,4,9,12) -58.6283 -DE/DX = 0.0 ! ! D38 D(17,4,9,10) 179.7805 -DE/DX = 0.0 ! ! D39 D(17,4,9,11) -60.9522 -DE/DX = 0.0 ! ! D40 D(17,4,9,12) 59.4691 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Largest change from initial coordinates is atom 11 0.015 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 9 13:24:20 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003662 -0.003199 0.008313 2 6 0 0.000843 -0.001476 2.392239 3 6 0 1.526676 -0.001428 2.377421 4 6 0 1.212812 0.908382 0.196379 5 8 0 2.082640 0.392638 1.216668 6 8 0 2.207271 -0.316799 3.311758 7 8 0 -0.518094 -0.495586 1.147198 8 8 0 -0.472433 -0.275926 -1.056866 9 6 0 2.023252 1.061598 -1.069979 10 1 0 2.403953 0.084637 -1.396898 11 1 0 1.389406 1.470868 -1.866240 12 1 0 2.869505 1.737074 -0.889810 13 6 0 -0.566028 -0.855733 3.502576 14 1 0 -0.244871 -1.898842 3.379924 15 1 0 -0.200750 -0.492030 4.470867 16 1 0 -1.662594 -0.810761 3.482740 17 1 0 0.834251 1.895175 0.524851 18 1 0 -0.328056 1.047927 2.516914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.383929 0.000000 3 C 2.816425 1.525904 0.000000 4 C 1.525907 2.668054 2.383948 0.000000 5 O 2.436998 2.423050 1.346006 1.436517 0.000000 6 O 3.983338 2.411071 1.198187 3.492220 2.215453 7 O 1.346007 1.436513 2.436950 2.423060 2.749106 8 O 1.198188 3.492226 3.983229 2.411071 3.484873 9 C 2.524926 4.148158 3.641590 1.511274 2.383230 10 H 2.782756 4.487751 3.875888 2.153114 2.651194 11 H 2.758099 4.714928 4.493903 2.145221 3.338784 12 H 3.471057 4.692933 3.937052 2.147363 2.619907 13 C 3.641598 1.511273 2.524920 4.148170 3.714734 14 H 3.875951 2.153113 2.782727 4.487795 3.917635 15 H 4.493899 2.145222 2.758116 4.714930 4.072631 16 H 3.937030 2.147361 3.471051 4.692929 4.539827 17 H 2.135536 2.789084 2.740177 1.106781 2.072367 18 H 2.740070 1.106782 2.135564 2.789020 2.816292 6 7 8 9 10 6 O 0.000000 7 O 3.484953 0.000000 8 O 5.125169 2.215454 0.000000 9 C 4.597114 3.714719 2.831535 0.000000 10 H 4.729827 3.917581 2.918771 1.098300 0.000000 11 H 5.538621 4.072629 2.678212 1.096949 1.780794 12 H 4.723359 4.539824 3.904950 1.097667 1.790091 13 C 2.831616 2.383235 4.597113 5.593638 5.806025 14 H 2.918991 2.651196 4.729773 5.806051 5.811066 15 H 2.678209 3.338786 5.538624 6.169353 6.445749 16 H 3.905009 2.619918 4.723405 6.149670 6.414780 17 H 3.813772 2.816362 2.987128 2.156863 3.071666 18 H 2.986994 2.072359 3.813836 4.288897 4.869263 11 12 13 14 15 11 H 0.000000 12 H 1.793036 0.000000 13 C 6.169358 6.149683 0.000000 14 H 6.445778 6.414815 1.098300 0.000000 15 H 6.822059 6.567513 1.096949 1.780793 0.000000 16 H 6.567505 6.793422 1.097667 1.790092 1.793035 17 H 2.491094 2.483651 4.288954 4.869344 4.726629 18 H 4.726584 4.722827 2.156869 3.071670 2.491105 16 17 18 16 H 0.000000 17 H 4.722863 0.000000 18 H 2.483654 2.457052 0.000000 Stoichiometry C6H8O4 Framework group C1[X(C6H8O4)] Deg. of freedom 48 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.15D-15 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.029072 -0.961323 -0.060989 2 6 0 1.250087 -0.465746 0.431911 3 6 0 1.029061 0.961262 -0.061220 4 6 0 -1.250075 0.465757 0.431954 5 8 0 -0.258487 1.350021 -0.114316 6 8 0 1.912054 1.706171 -0.379163 7 8 0 0.258481 -1.350040 -0.114267 8 8 0 -1.912055 -1.706094 -0.379284 9 6 0 -2.610497 1.003724 0.052752 10 1 0 -2.720784 1.019487 -1.039883 11 1 0 -3.392219 0.357678 0.470882 12 1 0 -2.728499 2.023103 0.442387 13 6 0 2.610502 -1.003752 0.052742 14 1 0 2.720773 -1.019617 -1.039893 15 1 0 3.392232 -0.357670 0.470801 16 1 0 2.728504 -2.023094 0.442471 17 1 0 -1.141150 0.455069 1.533310 18 1 0 1.141164 -0.454957 1.533267 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2041867 1.2011310 0.8213303 Leave Link 202 at Wed Oct 9 13:24:20 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.33330 -19.33330 -19.26967 -19.26967 -10.44734 Alpha occ. eigenvalues -- -10.44733 -10.39731 -10.39730 -10.31511 -10.31511 Alpha occ. eigenvalues -- -1.25120 -1.21921 -1.15016 -1.14916 -0.91850 Alpha occ. eigenvalues -- -0.90136 -0.78423 -0.78101 -0.73720 -0.68052 Alpha occ. eigenvalues -- -0.65425 -0.62920 -0.58340 -0.55297 -0.54380 Alpha occ. eigenvalues -- -0.53650 -0.51954 -0.51759 -0.50693 -0.49432 Alpha occ. eigenvalues -- -0.48949 -0.47466 -0.46762 -0.44816 -0.41754 Alpha occ. eigenvalues -- -0.41129 -0.36797 -0.36387 Alpha virt. eigenvalues -- 0.05762 0.06199 0.11630 0.15194 0.16166 Alpha virt. eigenvalues -- 0.17654 0.19836 0.19912 0.20389 0.20959 Alpha virt. eigenvalues -- 0.22226 0.24222 0.26861 0.28872 0.28964 Alpha virt. eigenvalues -- 0.32862 0.37222 0.38737 0.41666 0.42788 Alpha virt. eigenvalues -- 0.48521 0.49685 0.50197 0.52812 0.52990 Alpha virt. eigenvalues -- 0.55378 0.56069 0.60222 0.60633 0.61393 Alpha virt. eigenvalues -- 0.65789 0.66821 0.67393 0.68432 0.69083 Alpha virt. eigenvalues -- 0.70049 0.71017 0.71696 0.72471 0.73236 Alpha virt. eigenvalues -- 0.74006 0.74198 0.74746 0.75078 0.76940 Alpha virt. eigenvalues -- 0.83993 0.85065 0.90316 0.92101 0.94466 Alpha virt. eigenvalues -- 0.95757 1.02842 1.05688 1.09518 1.09933 Alpha virt. eigenvalues -- 1.11671 1.13130 1.17858 1.18612 1.22142 Alpha virt. eigenvalues -- 1.22191 1.25287 1.26342 1.28228 1.31358 Alpha virt. eigenvalues -- 1.31439 1.37216 1.39493 1.42330 1.46439 Alpha virt. eigenvalues -- 1.46749 1.48427 1.49320 1.51499 1.53863 Alpha virt. eigenvalues -- 1.54284 1.58943 1.61102 1.64624 1.65017 Alpha virt. eigenvalues -- 1.67755 1.69154 1.72242 1.72561 1.73277 Alpha virt. eigenvalues -- 1.73402 1.75589 1.76712 1.80225 1.80849 Alpha virt. eigenvalues -- 1.81395 1.83633 1.84953 1.88478 1.89102 Alpha virt. eigenvalues -- 1.89782 1.91943 1.95508 1.98592 2.00498 Alpha virt. eigenvalues -- 2.05359 2.05893 2.07005 2.11955 2.16567 Alpha virt. eigenvalues -- 2.22021 2.25485 2.25787 2.28710 2.30665 Alpha virt. eigenvalues -- 2.34161 2.35925 2.40812 2.49271 2.49455 Alpha virt. eigenvalues -- 2.49730 2.51407 2.54691 2.57086 2.57591 Alpha virt. eigenvalues -- 2.62680 2.63664 2.70243 2.72289 2.76832 Alpha virt. eigenvalues -- 2.77414 2.90704 2.91414 2.99865 3.05903 Alpha virt. eigenvalues -- 3.09406 3.09920 3.15333 3.21279 3.22168 Alpha virt. eigenvalues -- 3.29871 3.41613 3.49146 3.55047 3.56507 Alpha virt. eigenvalues -- 3.61727 3.62936 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.463264 -0.070192 -0.013714 0.270719 -0.016189 0.000063 2 C -0.070192 5.025924 0.270717 0.020012 -0.084486 -0.084134 3 C -0.013714 0.270717 4.463254 -0.070197 0.401971 0.780687 4 C 0.270719 0.020012 -0.070197 5.025892 0.249597 0.000676 5 O -0.016189 -0.084486 0.401971 0.249597 7.791110 -0.054538 6 O 0.000063 -0.084134 0.780687 0.000676 -0.054538 7.551479 7 O 0.401972 0.249568 -0.016188 -0.084487 0.002348 0.000931 8 O 0.780693 0.000676 0.000063 -0.084142 0.000930 -0.000000 9 C -0.034046 0.000541 0.001385 0.421512 -0.031945 -0.000081 10 H -0.004813 0.000181 -0.000235 -0.028368 0.002232 -0.000022 11 H -0.001660 0.000026 0.000037 -0.016267 0.002967 0.000002 12 H 0.005416 0.000054 0.000004 -0.013332 0.001828 -0.000013 13 C 0.001386 0.421499 -0.034042 0.000540 0.003191 0.007246 14 H -0.000236 -0.028368 -0.004813 0.000181 0.000082 0.002260 15 H 0.000037 -0.016268 -0.001661 0.000026 0.000208 0.006798 16 H 0.000004 -0.013330 0.005416 0.000054 -0.000122 0.000323 17 H -0.026075 0.003549 -0.006773 0.361033 -0.026324 0.000228 18 H -0.006779 0.361057 -0.026078 0.003554 -0.000828 0.000629 7 8 9 10 11 12 1 C 0.401972 0.780693 -0.034046 -0.004813 -0.001660 0.005416 2 C 0.249568 0.000676 0.000541 0.000181 0.000026 0.000054 3 C -0.016188 0.000063 0.001385 -0.000235 0.000037 0.000004 4 C -0.084487 -0.084142 0.421512 -0.028368 -0.016267 -0.013332 5 O 0.002348 0.000930 -0.031945 0.002232 0.002967 0.001828 6 O 0.000931 -0.000000 -0.000081 -0.000022 0.000002 -0.000013 7 O 7.791127 -0.054537 0.003191 0.000082 0.000208 -0.000122 8 O -0.054537 7.551475 0.007249 0.002263 0.006795 0.000323 9 C 0.003191 0.007249 4.491094 0.397029 0.384157 0.383590 10 H 0.000082 0.002263 0.397029 0.598589 -0.017777 -0.023440 11 H 0.000208 0.006795 0.384157 -0.017777 0.595459 -0.019133 12 H -0.000122 0.000323 0.383590 -0.023440 -0.019133 0.612927 13 C -0.031941 -0.000081 0.000004 0.000004 -0.000001 -0.000000 14 H 0.002231 -0.000022 0.000004 -0.000002 0.000000 0.000000 15 H 0.002967 0.000002 -0.000001 0.000000 -0.000000 0.000000 16 H 0.001828 -0.000013 -0.000000 0.000000 0.000000 0.000000 17 H -0.000825 0.000632 -0.021760 0.007729 -0.001943 -0.007247 18 H -0.026323 0.000227 0.000125 -0.000010 0.000024 -0.000010 13 14 15 16 17 18 1 C 0.001386 -0.000236 0.000037 0.000004 -0.026075 -0.006779 2 C 0.421499 -0.028368 -0.016268 -0.013330 0.003549 0.361057 3 C -0.034042 -0.004813 -0.001661 0.005416 -0.006773 -0.026078 4 C 0.000540 0.000181 0.000026 0.000054 0.361033 0.003554 5 O 0.003191 0.000082 0.000208 -0.000122 -0.026324 -0.000828 6 O 0.007246 0.002260 0.006798 0.000323 0.000228 0.000629 7 O -0.031941 0.002231 0.002967 0.001828 -0.000825 -0.026323 8 O -0.000081 -0.000022 0.000002 -0.000013 0.000632 0.000227 9 C 0.000004 0.000004 -0.000001 -0.000000 -0.021760 0.000125 10 H 0.000004 -0.000002 0.000000 0.000000 0.007729 -0.000010 11 H -0.000001 0.000000 -0.000000 0.000000 -0.001943 0.000024 12 H -0.000000 0.000000 0.000000 0.000000 -0.007247 -0.000010 13 C 4.491098 0.397030 0.384158 0.383588 0.000125 -0.021756 14 H 0.397030 0.598593 -0.017777 -0.023440 -0.000010 0.007728 15 H 0.384158 -0.017777 0.595450 -0.019132 0.000024 -0.001943 16 H 0.383588 -0.023440 -0.019132 0.612926 -0.000010 -0.007246 17 H 0.000125 -0.000010 0.000024 -0.000010 0.644956 0.002054 18 H -0.021756 0.007728 -0.001943 -0.007246 0.002054 0.644924 Mulliken charges: 1 1 C 0.250150 2 C -0.057024 3 C 0.250168 4 C -0.057005 5 O -0.242032 6 O -0.212533 7 O -0.242030 8 O -0.212533 9 C -0.002046 10 H 0.066558 11 H 0.067107 12 H 0.059154 13 C -0.002048 14 H 0.066557 15 H 0.067113 16 H 0.059154 17 H 0.070639 18 H 0.070651 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.250150 2 C 0.013627 3 C 0.250168 4 C 0.013634 5 O -0.242032 6 O -0.212533 7 O -0.242030 8 O -0.212533 9 C 0.190774 13 C 0.190776 Electronic spatial extent (au): = 1394.2586 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0002 Z= 2.6418 Tot= 2.6418 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4018 YY= -67.7659 ZZ= -54.1787 XY= -10.8319 XZ= -0.0007 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3803 YY= -7.9838 ZZ= 5.6035 XY= -10.8319 XZ= -0.0007 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -0.0010 ZZZ= -1.8456 XYY= -0.0011 XXY= -0.0006 XXZ= 6.2966 XZZ= 0.0006 YZZ= 0.0001 YYZ= 5.8072 XYZ= 4.0731 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1085.5489 YYYY= -562.6887 ZZZZ= -97.2668 XXXY= -35.0220 XXXZ= -0.0004 YYYX= -20.2107 YYYZ= -0.0007 ZZZX= 0.0012 ZZZY= 0.0003 XXYY= -296.7318 XXZZ= -194.4458 YYZZ= -105.3687 XXYZ= -0.0012 YYXZ= -0.0008 ZZXY= 3.5984 N-N= 5.642520100161D+02 E-N=-2.378911485758D+03 KE= 5.310816714787D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Oct 9 13:24:20 2024, MaxMem= 104857600 cpu: 1.7 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) ******************************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 /E2PERT / : Analyze NBO Fock matrix /BOAO / : Print the AO bond-order matrix /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: L-Lactate Storage needed: 98370 in NPA, 130478 in NBO ( 104855800 available) Spinless AO bond-order matrix: AO 1 2 3 4 5 6 7 8 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 2.0578 -0.1042 -0.1018 0.0121 -0.0066 -0.0016 -0.0096 -0.0478 2. C 1 (S) -0.1042 0.3613 0.2033 -0.0256 0.0146 0.0018 0.0235 0.0820 3. C 1 (S) -0.1018 0.2033 0.1641 0.0073 0.0803 0.0340 0.0096 0.0722 4. C 1 (px) 0.0121 -0.0256 0.0073 0.3942 0.0271 0.0160 0.0273 -0.0237 5. C 1 (py) -0.0066 0.0146 0.0803 0.0271 0.4380 0.0447 -0.0261 0.0637 6. C 1 (pz) -0.0016 0.0018 0.0340 0.0160 0.0447 0.3262 -0.0188 -0.0329 7. C 1 (px) -0.0096 0.0235 0.0096 0.0273 -0.0261 -0.0188 0.0337 -0.0098 8. C 1 (py) -0.0478 0.0820 0.0722 -0.0237 0.0637 -0.0329 -0.0098 0.0758 9. C 1 (pz) -0.0193 0.0348 0.0323 -0.0162 -0.0286 0.1475 -0.0076 -0.0021 10. C 1 (d5) 0.0024 -0.0101 -0.0055 -0.0057 0.0076 -0.0103 0.0008 -0.0004 11. C 1 (d2) -0.0009 0.0040 -0.0010 -0.0048 -0.0012 -0.0116 -0.0037 0.0034 12. C 1 (d3) -0.0014 0.0064 0.0015 -0.0026 0.0058 -0.0145 0.0032 -0.0011 13. C 1 (d4) -0.0010 0.0025 0.0067 0.0150 -0.0089 -0.0075 -0.0086 0.0165 14. C 1 (d1) -0.0013 0.0056 -0.0020 -0.0230 -0.0112 -0.0005 -0.0029 0.0003 15. C 2 (S) -0.0029 0.0036 0.0215 0.0098 -0.0001 0.0005 0.0133 0.0084 16. C 2 (S) 0.0028 -0.0072 -0.0360 -0.0260 -0.0096 -0.0068 -0.0151 -0.0122 17. C 2 (S) 0.0062 -0.0031 -0.0110 -0.0225 0.0057 0.0153 -0.0163 -0.0023 18. C 2 (px) -0.0136 0.0381 0.0741 0.0644 -0.0027 0.0044 0.0215 0.0064 19. C 2 (py) -0.0054 0.0106 0.0202 0.0232 -0.0025 0.0121 0.0057 -0.0123 20. C 2 (pz) -0.0020 0.0025 -0.0057 0.0189 0.0013 -0.0245 0.0167 -0.0076 21. C 2 (px) -0.0250 0.0404 0.0475 0.0170 -0.0160 -0.0071 0.0200 0.0108 22. C 2 (py) 0.0034 -0.0021 0.0043 0.0176 0.0033 0.0166 0.0021 -0.0061 23. C 2 (pz) 0.0022 -0.0037 -0.0073 0.0148 -0.0032 -0.0197 0.0087 -0.0041 24. C 2 (d5) -0.0001 -0.0005 0.0008 -0.0020 -0.0011 -0.0063 0.0022 -0.0003 25. C 2 (d2) 0.0013 -0.0032 -0.0037 -0.0030 0.0023 -0.0032 -0.0013 0.0012 26. C 2 (d3) 0.0009 -0.0026 -0.0031 -0.0072 0.0038 -0.0022 -0.0006 -0.0005 27. C 2 (d4) -0.0012 0.0043 0.0026 0.0147 -0.0006 -0.0002 -0.0006 0.0048 28. C 2 (d1) 0.0023 -0.0053 -0.0066 -0.0080 0.0012 0.0023 -0.0028 -0.0007 29. C 3 (S) -0.0022 0.0031 0.0035 0.0039 0.0041 -0.0014 0.0021 0.0040 30. C 3 (S) 0.0031 -0.0068 -0.0116 -0.0094 -0.0121 0.0059 -0.0033 -0.0115 31. C 3 (S) 0.0035 -0.0116 -0.0093 -0.0246 -0.0170 -0.0056 0.0014 -0.0138 32. C 3 (px) -0.0039 0.0094 0.0246 0.0004 0.0167 0.0075 0.0044 0.0046 33. C 3 (py) -0.0041 0.0120 0.0170 0.0167 0.0155 -0.0168 0.0107 0.0188 34. C 3 (pz) -0.0014 0.0059 -0.0055 -0.0075 0.0168 0.0064 -0.0001 -0.0104 35. C 3 (px) -0.0021 0.0033 -0.0014 0.0044 0.0107 0.0001 -0.0043 -0.0005 36. C 3 (py) -0.0040 0.0115 0.0138 0.0046 0.0188 0.0104 -0.0005 0.0079 37. C 3 (pz) -0.0043 0.0079 -0.0001 -0.0110 0.0107 0.0001 0.0019 -0.0035 38. C 3 (d5) -0.0005 0.0006 0.0000 -0.0005 0.0004 -0.0003 -0.0010 -0.0006 39. C 3 (d2) 0.0008 -0.0031 0.0001 0.0019 -0.0031 -0.0003 0.0070 0.0000 40. C 3 (d3) 0.0000 0.0003 0.0012 0.0010 0.0001 0.0001 0.0009 0.0010 41. C 3 (d4) 0.0003 -0.0009 0.0012 0.0017 -0.0021 -0.0020 0.0017 0.0011 42. C 3 (d1) 0.0012 -0.0040 -0.0088 -0.0027 -0.0047 -0.0027 0.0021 -0.0021 43. C 4 (S) 0.0129 -0.0287 0.0160 0.0068 -0.0542 -0.0179 -0.0085 0.0128 44. C 4 (S) -0.0258 0.0542 0.0140 -0.0118 0.1126 0.0356 0.0079 -0.0003 45. C 4 (S) 0.0032 0.0091 -0.0336 -0.0128 0.1328 0.0408 0.0269 -0.0684 46. C 4 (px) -0.0126 0.0300 0.0330 0.0087 0.0524 0.0210 -0.0060 0.0146 47. C 4 (py) 0.0681 -0.1545 -0.1380 0.0383 -0.2680 -0.1070 -0.0084 -0.0379 48. C 4 (pz) 0.0279 -0.0703 -0.0377 0.0133 -0.1290 -0.0010 -0.0030 -0.0069 49. C 4 (px) -0.0081 0.0093 0.0117 0.0327 0.0510 0.0091 -0.0150 0.0038 50. C 4 (py) 0.0111 -0.0280 -0.0213 0.0118 -0.1081 -0.0454 -0.0128 0.0170 51. C 4 (pz) 0.0068 -0.0232 -0.0033 0.0072 -0.0588 -0.0085 -0.0122 0.0166 52. C 4 (d5) 0.0039 -0.0072 -0.0044 0.0006 -0.0066 -0.0086 0.0029 -0.0009 53. C 4 (d2) 0.0009 -0.0011 -0.0023 -0.0029 -0.0041 0.0012 -0.0028 -0.0015 54. C 4 (d3) -0.0053 0.0099 0.0069 -0.0019 0.0132 -0.0065 -0.0011 0.0052 55. C 4 (d4) 0.0075 -0.0138 -0.0147 0.0054 -0.0114 -0.0081 0.0009 -0.0057 56. C 4 (d1) 0.0027 -0.0046 -0.0059 -0.0100 -0.0100 -0.0041 -0.0029 -0.0015 57. O 5 (S) -0.0008 0.0024 -0.0212 0.0013 0.0043 -0.0021 -0.0001 -0.0105 58. O 5 (S) 0.0011 -0.0057 0.0337 -0.0039 -0.0117 0.0032 0.0004 0.0148 59. O 5 (S) 0.0024 -0.0059 0.0491 -0.0067 -0.0217 0.0135 0.0012 0.0258 60. O 5 (px) -0.0047 0.0146 0.0072 0.0060 0.0197 -0.0000 -0.0032 0.0056 61. O 5 (py) -0.0192 0.0507 0.0996 -0.0041 0.0748 0.0357 -0.0247 0.0304 62. O 5 (pz) -0.0039 0.0296 -0.0079 0.0002 0.0240 -0.0054 -0.0717 -0.0010 63. O 5 (px) -0.0040 0.0110 -0.0020 0.0067 0.0151 -0.0056 -0.0033 0.0006 64. O 5 (py) -0.0168 0.0411 0.0692 -0.0056 0.0653 0.0244 -0.0171 0.0176 65. O 5 (pz) -0.0042 0.0257 -0.0006 -0.0018 0.0225 -0.0024 -0.0491 0.0011 66. O 5 (d5) 0.0002 -0.0001 0.0008 -0.0001 -0.0010 0.0000 -0.0013 0.0003 67. O 5 (d2) -0.0006 0.0018 0.0009 -0.0006 0.0029 0.0008 -0.0007 -0.0000 68. O 5 (d3) -0.0000 -0.0002 0.0014 -0.0000 0.0003 -0.0000 0.0016 0.0005 69. O 5 (d4) 0.0004 -0.0011 0.0002 -0.0001 -0.0025 -0.0008 -0.0007 0.0002 70. O 5 (d1) -0.0007 0.0015 0.0018 0.0000 0.0033 0.0004 0.0003 0.0005 71. O 6 (S) -0.0002 0.0007 -0.0007 -0.0002 0.0008 0.0009 0.0004 -0.0018 72. O 6 (S) -0.0001 -0.0008 -0.0014 0.0008 -0.0012 -0.0020 -0.0025 0.0029 73. O 6 (S) 0.0022 -0.0051 -0.0085 0.0008 -0.0089 -0.0036 -0.0030 0.0015 74. O 6 (px) -0.0009 -0.0015 0.0052 -0.0014 0.0011 0.0013 0.0010 0.0023 75. O 6 (py) 0.0022 -0.0065 -0.0230 -0.0025 -0.0129 0.0080 0.0028 -0.0120 76. O 6 (pz) 0.0022 -0.0115 -0.0072 0.0042 -0.0171 -0.0069 0.0394 0.0014 77. O 6 (px) -0.0007 -0.0004 0.0066 -0.0014 0.0020 0.0005 0.0018 0.0037 78. O 6 (py) 0.0016 -0.0055 -0.0159 -0.0015 -0.0110 0.0039 0.0027 -0.0092 79. O 6 (pz) 0.0037 -0.0120 -0.0071 0.0053 -0.0165 -0.0051 0.0277 0.0012 80. O 6 (d5) 0.0000 -0.0002 -0.0006 -0.0002 -0.0003 -0.0000 0.0004 -0.0003 81. O 6 (d2) 0.0000 -0.0000 0.0000 -0.0002 -0.0000 0.0002 -0.0009 -0.0000 82. O 6 (d3) 0.0000 0.0000 -0.0003 0.0000 -0.0002 -0.0000 -0.0008 -0.0001 83. O 6 (d4) 0.0000 -0.0000 -0.0007 0.0005 -0.0004 -0.0005 0.0002 -0.0001 84. O 6 (d1) 0.0001 0.0001 0.0006 0.0003 0.0002 -0.0002 -0.0001 0.0003 85. O 7 (S) 0.0088 -0.0096 0.0189 -0.0368 0.0140 0.0032 0.0096 0.0143 86. O 7 (S) -0.0125 0.0145 -0.0151 0.0770 -0.0316 -0.0067 0.0002 -0.0278 87. O 7 (S) -0.0094 -0.0238 -0.0330 0.0464 -0.0306 -0.0127 -0.0120 -0.0293 88. O 7 (px) 0.0688 -0.1520 -0.1187 -0.3106 0.1129 0.0029 -0.0294 -0.0398 89. O 7 (py) -0.0258 0.0551 0.0060 0.1285 -0.0068 -0.0554 -0.0222 0.0788 90. O 7 (pz) -0.0049 0.0142 -0.0209 0.0196 -0.0518 0.1337 -0.0365 -0.0016 91. O 7 (px) 0.0400 -0.0717 -0.0534 -0.1473 0.0672 0.0035 -0.0017 -0.0308 92. O 7 (py) -0.0141 0.0271 -0.0022 0.0908 -0.0200 -0.0392 -0.0111 0.0462 93. O 7 (pz) -0.0042 0.0110 -0.0117 0.0219 -0.0357 0.0734 -0.0216 -0.0001 94. O 7 (d5) 0.0034 -0.0048 -0.0023 -0.0056 0.0010 0.0026 -0.0007 -0.0013 95. O 7 (d2) 0.0012 -0.0025 -0.0029 -0.0042 0.0014 -0.0088 0.0002 0.0002 96. O 7 (d3) -0.0008 0.0010 -0.0012 0.0019 -0.0010 0.0044 -0.0014 0.0001 97. O 7 (d4) -0.0036 0.0052 0.0032 0.0019 -0.0064 0.0007 0.0015 -0.0014 98. O 7 (d1) 0.0046 -0.0080 -0.0069 -0.0130 -0.0036 0.0006 -0.0012 -0.0032 99. O 8 (S) 0.0141 -0.0156 0.0072 0.0350 0.0334 0.0144 0.0049 0.0109 100. O 8 (S) -0.0234 0.0261 -0.0014 -0.0681 -0.0692 -0.0293 -0.0377 -0.0443 101. O 8 (S) -0.0147 -0.0278 -0.0185 -0.0029 -0.0250 -0.0121 -0.0407 -0.0513 102. O 8 (px) -0.0771 0.1920 0.0126 -0.1365 -0.2391 -0.1190 0.0865 -0.0416 103. O 8 (py) -0.0593 0.1267 0.0821 -0.2404 -0.0659 -0.1545 -0.0484 0.1650 104. O 8 (pz) -0.0256 0.0538 0.0337 -0.1166 -0.1574 0.2789 -0.0120 -0.0107 105. O 8 (px) -0.0462 0.1058 0.0032 -0.0627 -0.1178 -0.0622 0.0553 -0.0261 106. O 8 (py) -0.0255 0.0491 0.0384 -0.1239 -0.0357 -0.0908 -0.0310 0.1009 107. O 8 (pz) -0.0110 0.0203 0.0147 -0.0621 -0.0931 0.1688 -0.0061 -0.0067 108. O 8 (d5) 0.0030 -0.0055 -0.0014 0.0050 0.0033 0.0107 -0.0010 -0.0024 109. O 8 (d2) -0.0027 0.0050 0.0017 -0.0059 -0.0096 0.0101 0.0003 -0.0013 110. O 8 (d3) -0.0022 0.0038 0.0024 -0.0083 -0.0044 0.0085 -0.0009 0.0010 111. O 8 (d4) -0.0011 0.0024 -0.0021 0.0062 -0.0114 -0.0003 0.0036 -0.0050 112. O 8 (d1) -0.0063 0.0121 0.0043 -0.0129 -0.0089 -0.0098 0.0008 0.0042 113. C 9 (S) -0.0027 0.0044 0.0159 -0.0042 0.0087 0.0029 -0.0056 0.0106 114. C 9 (S) 0.0045 -0.0104 -0.0259 0.0128 -0.0220 -0.0054 0.0044 -0.0184 115. C 9 (S) 0.0031 -0.0110 -0.0246 0.0263 -0.0250 -0.0107 -0.0063 -0.0105 116. C 9 (px) 0.0080 -0.0192 -0.0322 0.0054 -0.0262 -0.0168 0.0022 -0.0129 117. C 9 (py) -0.0088 0.0241 0.0682 -0.0115 0.0341 0.0158 0.0089 0.0306 118. C 9 (pz) -0.0012 0.0042 0.0222 -0.0001 0.0098 -0.0129 0.0213 0.0143 119. C 9 (px) 0.0064 -0.0176 -0.0113 0.0124 -0.0121 -0.0004 -0.0064 -0.0001 120. C 9 (py) -0.0091 0.0198 0.0293 -0.0056 0.0152 0.0189 0.0131 0.0043 121. C 9 (pz) -0.0025 0.0035 0.0054 0.0099 0.0077 -0.0111 0.0130 0.0024 122. C 9 (d5) 0.0009 -0.0026 -0.0026 0.0017 -0.0058 -0.0001 -0.0005 -0.0014 123. C 9 (d2) 0.0013 -0.0030 -0.0029 0.0005 -0.0055 -0.0010 -0.0001 -0.0010 124. C 9 (d3) 0.0000 0.0009 0.0018 -0.0011 0.0024 -0.0007 -0.0002 0.0013 125. C 9 (d4) 0.0011 -0.0032 -0.0057 0.0017 -0.0064 -0.0026 0.0003 -0.0027 126. C 9 (d1) 0.0017 -0.0038 -0.0029 0.0015 -0.0078 -0.0020 -0.0001 -0.0009 127. H10 (S) 0.0046 -0.0122 -0.0320 0.0075 -0.0276 0.0066 -0.0157 -0.0197 128. H10 (S) 0.0046 -0.0129 -0.0133 0.0084 -0.0167 -0.0065 -0.0038 -0.0041 129. H10 (px) 0.0004 -0.0009 -0.0013 0.0003 -0.0018 -0.0011 0.0003 -0.0006 130. H10 (py) -0.0001 0.0007 0.0022 -0.0008 0.0015 0.0012 0.0004 0.0008 131. H10 (pz) 0.0004 -0.0007 -0.0016 0.0006 -0.0007 0.0002 -0.0005 -0.0011 132. H11 (S) 0.0028 -0.0068 -0.0214 0.0091 -0.0146 -0.0043 0.0024 -0.0117 133. H11 (S) 0.0040 -0.0125 -0.0040 0.0096 -0.0033 0.0115 -0.0049 0.0008 134. H11 (px) 0.0006 -0.0015 -0.0023 0.0012 -0.0017 0.0000 -0.0002 -0.0010 135. H11 (py) 0.0000 0.0006 0.0010 0.0001 0.0012 -0.0000 0.0009 -0.0001 136. H11 (pz) -0.0001 0.0007 0.0015 -0.0009 0.0005 -0.0005 0.0008 0.0008 137. H12 (S) -0.0097 0.0262 0.0618 -0.0093 0.0437 0.0117 0.0140 0.0258 138. H12 (S) -0.0061 0.0177 0.0389 -0.0132 0.0471 0.0091 -0.0004 0.0182 139. H12 (px) -0.0002 0.0003 0.0002 0.0003 0.0004 -0.0000 0.0000 -0.0001 140. H12 (py) 0.0000 -0.0000 -0.0011 -0.0005 0.0000 -0.0001 -0.0010 -0.0001 141. H12 (pz) -0.0000 0.0002 -0.0001 -0.0002 0.0002 -0.0004 0.0002 0.0003 142. C13 (S) 0.0020 -0.0049 -0.0054 -0.0093 0.0023 -0.0011 -0.0006 -0.0026 143. C13 (S) -0.0039 0.0109 0.0120 0.0212 -0.0070 0.0016 0.0023 0.0053 144. C13 (S) 0.0050 -0.0011 -0.0023 0.0415 -0.0060 0.0054 -0.0052 0.0023 145. C13 (px) 0.0091 -0.0291 -0.0335 -0.0462 0.0108 -0.0037 0.0026 -0.0073 146. C13 (py) -0.0005 0.0004 0.0056 0.0008 0.0007 0.0031 0.0044 0.0018 147. C13 (pz) -0.0014 0.0020 0.0119 0.0030 0.0017 -0.0004 0.0078 0.0053 148. C13 (px) 0.0030 -0.0090 -0.0128 -0.0245 -0.0012 -0.0041 0.0002 0.0002 149. C13 (py) 0.0037 -0.0033 0.0017 0.0030 0.0042 0.0027 -0.0025 0.0020 150. C13 (pz) 0.0038 -0.0048 -0.0005 0.0055 0.0035 0.0014 0.0000 0.0019 151. C13 (d5) 0.0001 -0.0002 -0.0008 0.0005 -0.0003 -0.0006 0.0001 -0.0001 152. C13 (d2) -0.0000 -0.0001 0.0003 -0.0008 0.0004 0.0008 -0.0002 0.0003 153. C13 (d3) 0.0003 -0.0008 -0.0003 -0.0012 0.0002 -0.0004 0.0006 -0.0006 154. C13 (d4) 0.0000 0.0001 -0.0012 -0.0001 -0.0008 -0.0004 -0.0002 -0.0002 155. C13 (d1) 0.0003 -0.0008 -0.0014 -0.0012 0.0003 -0.0003 0.0005 0.0001 156. H14 (S) 0.0002 0.0009 -0.0081 0.0070 -0.0041 -0.0025 -0.0043 -0.0025 157. H14 (S) 0.0022 -0.0037 -0.0060 -0.0020 0.0059 -0.0041 -0.0023 -0.0032 158. H14 (px) -0.0001 -0.0005 -0.0007 -0.0011 0.0001 0.0004 0.0000 -0.0001 159. H14 (py) -0.0003 0.0002 0.0002 -0.0001 -0.0001 -0.0000 0.0002 0.0001 160. H14 (pz) -0.0002 0.0004 0.0003 0.0007 -0.0000 0.0001 -0.0001 0.0000 161. H15 (S) 0.0036 -0.0143 -0.0117 -0.0255 0.0065 -0.0001 0.0074 -0.0005 162. H15 (S) 0.0019 -0.0094 -0.0079 -0.0200 0.0054 -0.0007 0.0056 -0.0024 163. H15 (px) -0.0000 -0.0000 -0.0005 -0.0008 0.0001 -0.0002 -0.0003 -0.0005 164. H15 (py) 0.0000 0.0005 0.0004 0.0013 -0.0003 0.0000 -0.0002 0.0002 165. H15 (pz) -0.0001 0.0005 0.0007 0.0007 -0.0002 -0.0000 -0.0000 0.0002 166. H16 (S) -0.0014 0.0038 0.0045 0.0075 -0.0027 0.0007 -0.0005 0.0021 167. H16 (S) 0.0006 -0.0007 0.0035 -0.0040 0.0070 0.0059 -0.0018 -0.0023 168. H16 (px) -0.0002 -0.0004 -0.0007 -0.0008 -0.0000 -0.0005 0.0001 0.0002 169. H16 (py) -0.0003 0.0005 0.0005 0.0007 -0.0003 0.0001 0.0004 0.0001 170. H16 (pz) -0.0003 0.0002 0.0005 -0.0003 -0.0001 -0.0001 0.0003 0.0002 171. H17 (S) 0.0126 -0.0408 -0.0319 0.0038 -0.0578 -0.0045 0.0085 -0.0060 172. H17 (S) 0.0111 -0.0265 -0.0193 0.0001 -0.0434 -0.0226 0.0084 -0.0033 173. H17 (px) 0.0001 0.0009 0.0011 -0.0013 0.0010 -0.0001 0.0002 0.0005 174. H17 (py) 0.0009 -0.0033 -0.0035 0.0006 -0.0073 -0.0026 -0.0002 -0.0008 175. H17 (pz) 0.0004 -0.0004 0.0004 0.0002 -0.0017 -0.0029 -0.0004 0.0003 176. H18 (S) 0.0016 -0.0070 -0.0271 -0.0050 0.0017 -0.0331 0.0070 -0.0124 177. H18 (S) 0.0019 -0.0068 -0.0077 -0.0084 0.0014 -0.0148 0.0043 -0.0036 178. H18 (px) 0.0007 -0.0000 0.0010 0.0025 0.0013 0.0011 -0.0000 -0.0001 179. H18 (py) -0.0004 0.0003 0.0004 -0.0001 0.0002 0.0001 -0.0001 -0.0004 180. H18 (pz) -0.0005 0.0009 0.0029 0.0007 -0.0002 0.0014 0.0005 0.0010 AO 9 10 11 12 13 14 15 16 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0193 0.0024 -0.0009 -0.0014 -0.0010 -0.0013 -0.0029 0.0028 2. C 1 (S) 0.0348 -0.0101 0.0040 0.0064 0.0025 0.0056 0.0036 -0.0072 3. C 1 (S) 0.0323 -0.0055 -0.0010 0.0015 0.0067 -0.0020 0.0215 -0.0360 4. C 1 (px) -0.0162 -0.0057 -0.0048 -0.0026 0.0150 -0.0230 0.0098 -0.0260 5. C 1 (py) -0.0286 0.0076 -0.0012 0.0058 -0.0089 -0.0112 -0.0001 -0.0096 6. C 1 (pz) 0.1475 -0.0103 -0.0116 -0.0145 -0.0075 -0.0005 0.0005 -0.0068 7. C 1 (px) -0.0076 0.0008 -0.0037 0.0032 -0.0086 -0.0029 0.0133 -0.0151 8. C 1 (py) -0.0021 -0.0004 0.0034 -0.0011 0.0165 0.0003 0.0084 -0.0122 9. C 1 (pz) 0.0813 -0.0068 -0.0046 -0.0087 0.0010 0.0022 0.0040 -0.0060 10. C 1 (d5) -0.0068 0.0022 0.0014 0.0016 -0.0022 -0.0003 -0.0018 0.0026 11. C 1 (d2) -0.0046 0.0014 0.0065 0.0012 0.0005 -0.0002 -0.0010 0.0034 12. C 1 (d3) -0.0087 0.0016 0.0012 0.0029 -0.0031 0.0007 0.0000 0.0003 13. C 1 (d4) 0.0010 -0.0022 0.0005 -0.0031 0.0127 -0.0016 0.0013 -0.0021 14. C 1 (d1) 0.0022 -0.0003 -0.0002 0.0007 -0.0016 0.0074 -0.0031 0.0072 15. C 2 (S) 0.0040 -0.0018 -0.0010 0.0000 0.0013 -0.0031 2.0581 -0.0881 16. C 2 (S) -0.0060 0.0026 0.0034 0.0003 -0.0021 0.0072 -0.0881 0.3194 17. C 2 (S) 0.0102 0.0030 0.0052 0.0005 -0.0042 0.0064 -0.1780 0.2495 18. C 2 (px) 0.0065 -0.0009 -0.0083 -0.0008 -0.0019 -0.0174 -0.0133 0.0289 19. C 2 (py) 0.0105 -0.0019 -0.0044 -0.0005 0.0016 -0.0127 -0.0071 0.0060 20. C 2 (pz) -0.0277 -0.0005 -0.0059 -0.0005 0.0018 -0.0086 -0.0016 0.0046 21. C 2 (px) 0.0052 -0.0026 -0.0080 -0.0016 0.0013 -0.0050 -0.0053 0.0143 22. C 2 (py) 0.0081 -0.0009 -0.0044 0.0005 0.0004 -0.0011 -0.0210 0.0209 23. C 2 (pz) -0.0172 0.0005 0.0004 0.0005 0.0015 -0.0051 0.0172 -0.0173 24. C 2 (d5) -0.0035 -0.0001 -0.0026 0.0002 -0.0004 0.0002 0.0047 -0.0055 25. C 2 (d2) -0.0016 -0.0003 -0.0011 -0.0001 0.0008 0.0019 -0.0010 0.0017 26. C 2 (d3) -0.0021 0.0001 -0.0009 0.0002 -0.0005 0.0011 -0.0006 0.0016 27. C 2 (d4) 0.0006 -0.0007 0.0001 -0.0005 0.0025 0.0012 -0.0004 0.0013 28. C 2 (d1) 0.0007 0.0003 0.0018 -0.0001 0.0003 0.0010 -0.0002 0.0010 29. C 3 (S) -0.0043 -0.0005 -0.0008 -0.0000 0.0003 0.0012 0.0129 -0.0258 30. C 3 (S) 0.0079 0.0006 0.0031 -0.0003 -0.0009 -0.0040 -0.0287 0.0542 31. C 3 (S) -0.0001 0.0000 -0.0001 -0.0012 0.0012 -0.0088 0.0160 0.0140 32. C 3 (px) 0.0110 0.0005 0.0019 0.0010 -0.0017 0.0027 -0.0068 0.0118 33. C 3 (py) -0.0107 -0.0004 -0.0031 0.0001 0.0021 0.0047 0.0542 -0.1126 34. C 3 (pz) 0.0001 -0.0003 0.0003 -0.0001 -0.0020 -0.0027 -0.0179 0.0356 35. C 3 (px) -0.0019 0.0010 0.0070 0.0009 -0.0017 -0.0021 0.0085 -0.0079 36. C 3 (py) 0.0035 0.0006 0.0000 0.0010 -0.0011 0.0021 -0.0128 0.0003 37. C 3 (pz) -0.0003 -0.0003 0.0004 -0.0004 -0.0017 -0.0011 0.0006 0.0038 38. C 3 (d5) -0.0003 0.0001 -0.0000 0.0001 -0.0001 -0.0004 -0.0002 -0.0001 39. C 3 (d2) -0.0004 0.0000 -0.0006 0.0000 0.0007 -0.0005 -0.0012 0.0018 40. C 3 (d3) 0.0004 -0.0001 0.0000 0.0000 0.0000 0.0003 0.0052 -0.0088 41. C 3 (d4) -0.0017 -0.0001 -0.0007 -0.0000 0.0001 -0.0003 0.0107 -0.0168 42. C 3 (d1) -0.0011 -0.0004 0.0005 -0.0003 -0.0003 0.0015 0.0029 -0.0053 43. C 4 (S) 0.0006 -0.0002 0.0012 -0.0052 0.0107 0.0029 -0.0016 0.0042 44. C 4 (S) 0.0038 -0.0001 -0.0018 0.0088 -0.0168 -0.0053 0.0042 -0.0141 45. C 4 (S) -0.0151 0.0048 -0.0045 0.0139 -0.0464 -0.0037 -0.0035 0.0043 46. C 4 (px) 0.0034 0.0033 0.0044 0.0061 -0.0079 0.0143 0.0044 -0.0160 47. C 4 (py) -0.0239 -0.0056 0.0027 -0.0114 0.0227 0.0013 -0.0027 0.0105 48. C 4 (pz) 0.0031 0.0099 0.0015 0.0111 0.0132 0.0036 0.0011 -0.0042 49. C 4 (px) -0.0066 0.0030 0.0072 0.0045 -0.0025 0.0048 -0.0014 0.0080 50. C 4 (py) 0.0009 -0.0034 0.0034 -0.0071 0.0199 -0.0002 0.0039 -0.0062 51. C 4 (pz) 0.0032 0.0022 0.0009 0.0015 0.0156 0.0013 0.0027 -0.0034 52. C 4 (d5) -0.0045 0.0010 0.0002 0.0009 0.0005 -0.0002 -0.0002 0.0002 53. C 4 (d2) 0.0010 0.0005 0.0001 0.0003 0.0001 -0.0003 -0.0006 0.0013 54. C 4 (d3) -0.0038 0.0004 0.0003 0.0008 0.0003 -0.0002 0.0001 -0.0004 55. C 4 (d4) -0.0049 -0.0000 -0.0002 -0.0002 -0.0001 -0.0002 0.0012 -0.0016 56. C 4 (d1) -0.0007 -0.0000 0.0005 -0.0000 -0.0006 0.0014 0.0004 -0.0001 57. O 5 (S) -0.0026 0.0010 -0.0005 0.0001 0.0006 -0.0007 -0.0023 0.0058 58. O 5 (S) 0.0070 -0.0014 0.0003 -0.0003 -0.0007 0.0013 0.0053 -0.0107 59. O 5 (S) 0.0153 -0.0015 0.0014 -0.0012 0.0035 0.0013 0.0087 -0.0210 60. O 5 (px) -0.0103 0.0034 -0.0031 0.0023 0.0029 -0.0059 0.0159 -0.0282 61. O 5 (py) 0.0209 0.0065 0.0008 0.0060 0.0023 -0.0051 -0.0164 0.0338 62. O 5 (pz) 0.0012 -0.0025 0.0032 -0.0014 -0.0034 0.0045 0.0054 -0.0109 63. O 5 (px) -0.0089 0.0017 0.0005 0.0016 -0.0007 -0.0027 0.0126 -0.0209 64. O 5 (py) 0.0119 0.0049 0.0012 0.0053 -0.0022 -0.0032 -0.0099 0.0258 65. O 5 (pz) 0.0016 -0.0019 0.0014 -0.0011 -0.0026 0.0025 0.0040 -0.0095 66. O 5 (d5) 0.0003 0.0002 0.0001 0.0002 0.0003 0.0001 -0.0000 0.0001 67. O 5 (d2) 0.0001 -0.0000 -0.0000 -0.0001 -0.0002 -0.0001 -0.0001 0.0003 68. O 5 (d3) 0.0000 0.0000 -0.0001 -0.0001 0.0002 -0.0002 -0.0002 0.0006 69. O 5 (d4) 0.0002 0.0000 0.0001 -0.0001 0.0005 -0.0004 0.0001 0.0000 70. O 5 (d1) 0.0002 -0.0001 -0.0000 0.0001 -0.0004 0.0002 0.0007 -0.0012 71. O 6 (S) 0.0003 0.0002 -0.0000 -0.0001 -0.0001 -0.0008 -0.0023 0.0051 72. O 6 (S) -0.0025 -0.0005 -0.0001 -0.0001 0.0000 0.0014 0.0050 -0.0108 73. O 6 (S) -0.0046 -0.0013 -0.0031 -0.0008 0.0007 0.0028 0.0018 -0.0076 74. O 6 (px) -0.0068 0.0005 -0.0024 0.0010 0.0013 -0.0032 0.0078 -0.0048 75. O 6 (py) 0.0008 -0.0008 0.0009 -0.0012 -0.0005 -0.0024 -0.0271 0.0490 76. O 6 (pz) -0.0008 -0.0003 -0.0003 0.0000 0.0028 0.0033 0.0107 -0.0221 77. O 6 (px) -0.0042 0.0005 -0.0020 0.0008 0.0012 -0.0015 0.0073 -0.0100 78. O 6 (py) 0.0009 -0.0006 0.0012 -0.0009 -0.0004 -0.0020 -0.0167 0.0344 79. O 6 (pz) -0.0008 -0.0002 -0.0006 0.0000 0.0027 0.0027 0.0077 -0.0162 80. O 6 (d5) -0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0004 0.0006 81. O 6 (d2) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0002 0.0006 82. O 6 (d3) -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0002 83. O 6 (d4) -0.0002 -0.0001 -0.0000 -0.0001 -0.0000 0.0001 0.0008 -0.0011 84. O 6 (d1) 0.0003 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 -0.0010 85. O 7 (S) 0.0064 0.0041 0.0028 0.0025 -0.0111 0.0099 0.0042 -0.0071 86. O 7 (S) -0.0113 -0.0093 -0.0052 -0.0042 0.0220 -0.0198 -0.0051 0.0036 87. O 7 (S) -0.0159 -0.0109 -0.0091 -0.0077 0.0302 -0.0235 0.0060 -0.0202 88. O 7 (px) -0.0229 0.0148 -0.0005 0.0080 -0.0376 0.0266 -0.0366 0.0777 89. O 7 (py) -0.0083 -0.0082 -0.0061 -0.0041 0.0315 0.0398 -0.0405 0.0897 90. O 7 (pz) 0.0734 0.0039 0.0562 -0.0050 0.0040 -0.0080 -0.0229 0.0539 91. O 7 (px) -0.0154 0.0075 -0.0045 0.0059 -0.0245 0.0109 -0.0072 0.0192 92. O 7 (py) -0.0067 -0.0061 -0.0064 -0.0033 0.0203 0.0267 -0.0237 0.0529 93. O 7 (pz) 0.0418 0.0033 0.0393 -0.0025 0.0027 -0.0073 -0.0165 0.0349 94. O 7 (d5) 0.0006 0.0004 0.0007 -0.0001 -0.0006 -0.0006 0.0016 -0.0021 95. O 7 (d2) -0.0048 0.0004 -0.0003 0.0005 -0.0002 0.0005 -0.0023 0.0035 96. O 7 (d3) 0.0022 -0.0000 0.0014 -0.0002 0.0003 0.0004 -0.0031 0.0051 97. O 7 (d4) 0.0010 -0.0002 0.0002 0.0001 -0.0002 -0.0012 0.0007 -0.0016 98. O 7 (d1) 0.0001 0.0005 0.0001 0.0000 -0.0011 0.0008 -0.0036 0.0058 99. O 8 (S) 0.0048 0.0044 -0.0059 -0.0034 -0.0022 -0.0150 0.0007 -0.0032 100. O 8 (S) -0.0194 -0.0083 0.0108 0.0067 0.0036 0.0272 -0.0028 0.0045 101. O 8 (S) -0.0243 -0.0085 0.0096 0.0050 0.0074 0.0245 0.0038 -0.0036 102. O 8 (px) -0.0182 0.0084 0.0064 0.0213 -0.0547 0.0222 -0.0101 0.0360 103. O 8 (py) -0.0123 -0.0014 0.0187 -0.0091 0.0599 -0.0033 0.0017 -0.0002 104. O 8 (pz) 0.1691 -0.0234 -0.0378 -0.0264 0.0104 0.0189 0.0015 -0.0039 105. O 8 (px) -0.0108 0.0067 0.0034 0.0132 -0.0367 0.0117 -0.0082 0.0253 106. O 8 (py) -0.0081 -0.0004 0.0112 -0.0075 0.0404 -0.0065 0.0020 -0.0022 107. O 8 (pz) 0.1012 -0.0150 -0.0268 -0.0175 0.0078 0.0114 0.0015 -0.0037 108. O 8 (d5) 0.0038 -0.0004 -0.0009 -0.0007 0.0000 -0.0001 0.0002 -0.0007 109. O 8 (d2) 0.0066 -0.0007 -0.0009 -0.0007 -0.0003 0.0009 -0.0002 0.0004 110. O 8 (d3) 0.0056 -0.0006 -0.0007 -0.0008 0.0004 0.0006 -0.0000 0.0000 111. O 8 (d4) 0.0002 -0.0001 -0.0002 0.0005 -0.0018 0.0006 -0.0002 0.0010 112. O 8 (d1) -0.0016 0.0001 0.0008 0.0005 0.0003 0.0009 -0.0003 0.0011 113. C 9 (S) 0.0006 0.0004 0.0009 0.0010 0.0005 0.0017 0.0001 -0.0012 114. C 9 (S) -0.0006 -0.0019 -0.0015 -0.0020 -0.0016 -0.0028 -0.0007 0.0009 115. C 9 (S) -0.0050 -0.0010 0.0028 -0.0014 0.0026 -0.0015 -0.0006 0.0096 116. C 9 (px) -0.0013 -0.0055 -0.0031 -0.0065 0.0030 -0.0110 -0.0005 0.0057 117. C 9 (py) 0.0152 0.0029 0.0011 0.0001 0.0023 0.0054 0.0023 -0.0062 118. C 9 (pz) -0.0056 -0.0020 -0.0018 -0.0009 0.0013 -0.0029 -0.0008 0.0029 119. C 9 (px) 0.0020 -0.0027 -0.0004 -0.0039 0.0075 -0.0051 -0.0010 0.0066 120. C 9 (py) 0.0107 0.0011 -0.0023 0.0013 -0.0054 0.0043 -0.0022 0.0004 121. C 9 (pz) -0.0075 -0.0002 0.0005 0.0011 -0.0020 -0.0007 -0.0012 0.0039 122. C 9 (d5) 0.0001 0.0003 0.0001 0.0003 0.0001 0.0004 -0.0001 -0.0001 123. C 9 (d2) -0.0002 0.0002 -0.0000 0.0003 0.0004 -0.0001 -0.0001 0.0003 124. C 9 (d3) -0.0001 -0.0000 0.0001 -0.0002 0.0001 0.0001 0.0002 -0.0004 125. C 9 (d4) -0.0011 -0.0002 -0.0000 -0.0000 -0.0003 -0.0001 -0.0002 0.0008 126. C 9 (d1) -0.0005 0.0001 0.0001 -0.0000 0.0004 0.0007 -0.0003 0.0005 127. H10 (S) 0.0035 0.0020 0.0013 0.0012 -0.0008 0.0024 0.0008 -0.0030 128. H10 (S) -0.0037 0.0024 0.0029 0.0023 0.0021 0.0005 0.0001 -0.0005 129. H10 (px) -0.0002 -0.0001 -0.0000 -0.0001 0.0001 -0.0003 -0.0000 0.0002 130. H10 (py) 0.0008 0.0001 -0.0001 -0.0000 -0.0001 0.0002 0.0002 -0.0003 131. H10 (pz) 0.0001 0.0000 0.0001 -0.0001 -0.0000 -0.0001 0.0001 -0.0002 132. H11 (S) -0.0077 -0.0003 0.0001 0.0019 -0.0024 0.0023 -0.0023 0.0026 133. H11 (S) 0.0034 -0.0018 -0.0017 -0.0017 0.0050 0.0012 -0.0004 -0.0005 134. H11 (px) -0.0001 -0.0003 -0.0002 -0.0002 0.0003 -0.0002 0.0001 -0.0001 135. H11 (py) -0.0003 0.0002 0.0001 0.0003 -0.0005 0.0002 -0.0001 0.0000 136. H11 (pz) 0.0000 -0.0000 -0.0000 -0.0001 -0.0001 -0.0001 0.0001 0.0000 137. H12 (S) 0.0107 0.0014 0.0001 -0.0005 0.0007 0.0024 0.0021 -0.0057 138. H12 (S) 0.0044 0.0011 0.0009 0.0001 0.0007 -0.0004 0.0013 -0.0029 139. H12 (px) 0.0002 -0.0001 -0.0001 -0.0002 0.0000 -0.0003 -0.0002 0.0004 140. H12 (py) -0.0003 -0.0000 0.0001 0.0000 0.0001 -0.0001 0.0001 -0.0001 141. H12 (pz) -0.0003 -0.0001 -0.0001 -0.0001 0.0001 -0.0002 -0.0001 0.0002 142. C13 (S) -0.0017 0.0001 -0.0003 0.0003 -0.0006 0.0004 0.0125 -0.0188 143. C13 (S) 0.0044 -0.0006 0.0009 -0.0009 0.0019 -0.0012 -0.0246 0.0357 144. C13 (S) 0.0020 0.0003 0.0048 0.0000 0.0034 -0.0011 0.0032 0.0094 145. C13 (px) -0.0053 -0.0007 0.0009 0.0010 0.0004 0.0043 0.0617 -0.1425 146. C13 (py) 0.0039 0.0002 0.0011 -0.0001 -0.0005 -0.0006 -0.0234 0.0505 147. C13 (pz) 0.0017 -0.0006 -0.0013 0.0001 0.0001 0.0009 -0.0144 0.0353 148. C13 (px) 0.0001 -0.0004 0.0014 -0.0003 0.0006 0.0032 0.0108 -0.0388 149. C13 (py) 0.0010 0.0008 0.0027 0.0002 0.0002 -0.0010 -0.0028 0.0124 150. C13 (pz) 0.0007 -0.0006 -0.0016 -0.0004 0.0006 0.0020 -0.0099 0.0218 151. C13 (d5) -0.0007 -0.0001 -0.0001 -0.0001 0.0002 -0.0001 0.0024 -0.0040 152. C13 (d2) 0.0009 -0.0001 0.0002 0.0001 0.0000 0.0003 0.0043 -0.0077 153. C13 (d3) -0.0005 0.0000 -0.0002 0.0000 -0.0002 -0.0003 -0.0013 0.0022 154. C13 (d4) -0.0003 0.0001 0.0001 0.0000 -0.0002 0.0005 -0.0049 0.0083 155. C13 (d1) -0.0004 -0.0001 0.0001 0.0000 -0.0000 0.0005 0.0053 -0.0094 156. H14 (S) -0.0026 -0.0001 0.0006 -0.0006 0.0015 -0.0012 0.0049 -0.0248 157. H14 (S) -0.0056 -0.0004 -0.0037 -0.0003 0.0000 0.0000 0.0042 -0.0118 158. H14 (px) 0.0002 -0.0000 0.0002 0.0000 0.0001 0.0001 0.0009 -0.0031 159. H14 (py) 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0002 0.0008 160. H14 (pz) 0.0001 -0.0000 -0.0000 -0.0000 0.0001 -0.0001 0.0001 -0.0013 161. H15 (S) 0.0008 -0.0004 0.0012 0.0006 -0.0004 0.0033 0.0109 -0.0375 162. H15 (S) -0.0020 0.0001 -0.0011 0.0009 -0.0016 0.0022 0.0123 -0.0267 163. H15 (px) -0.0003 0.0001 -0.0001 0.0001 -0.0002 0.0000 0.0011 -0.0019 164. H15 (py) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0005 0.0020 165. H15 (pz) 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0011 166. H16 (S) 0.0011 -0.0007 -0.0002 -0.0003 0.0017 -0.0003 0.0083 -0.0275 167. H16 (S) 0.0018 0.0005 0.0013 0.0005 -0.0009 -0.0023 0.0071 -0.0171 168. H16 (px) -0.0002 -0.0001 -0.0001 -0.0000 0.0002 0.0003 0.0019 -0.0038 169. H16 (py) 0.0001 -0.0001 -0.0000 -0.0000 0.0001 -0.0000 -0.0005 -0.0001 170. H16 (pz) 0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0008 171. H17 (S) -0.0067 0.0099 0.0014 0.0153 0.0028 0.0012 0.0026 -0.0102 172. H17 (S) -0.0107 0.0046 0.0013 0.0055 0.0029 0.0009 -0.0020 0.0003 173. H17 (px) 0.0000 0.0000 -0.0000 0.0000 -0.0002 0.0003 -0.0002 -0.0004 174. H17 (py) -0.0004 -0.0003 -0.0001 -0.0004 0.0008 0.0000 0.0003 0.0001 175. H17 (pz) -0.0007 -0.0004 0.0000 -0.0010 0.0006 0.0000 -0.0002 0.0010 176. H18 (S) -0.0321 0.0004 -0.0093 0.0001 0.0004 -0.0001 -0.0712 0.1463 177. H18 (S) -0.0128 -0.0007 -0.0086 -0.0002 0.0007 0.0007 -0.0027 0.0117 178. H18 (px) 0.0002 -0.0000 -0.0001 -0.0001 0.0000 -0.0005 -0.0016 0.0026 179. H18 (py) 0.0001 -0.0000 -0.0001 -0.0000 0.0001 -0.0004 0.0003 -0.0000 180. H18 (pz) 0.0016 -0.0001 0.0000 0.0000 -0.0001 -0.0001 0.0118 -0.0175 AO 17 18 19 20 21 22 23 24 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0062 -0.0136 -0.0054 -0.0020 -0.0250 0.0034 0.0022 -0.0001 2. C 1 (S) -0.0031 0.0381 0.0106 0.0025 0.0404 -0.0021 -0.0037 -0.0005 3. C 1 (S) -0.0110 0.0741 0.0202 -0.0057 0.0475 0.0043 -0.0073 0.0008 4. C 1 (px) -0.0225 0.0644 0.0232 0.0189 0.0170 0.0176 0.0148 -0.0020 5. C 1 (py) 0.0057 -0.0027 -0.0025 0.0013 -0.0160 0.0033 -0.0032 -0.0011 6. C 1 (pz) 0.0153 0.0044 0.0121 -0.0245 -0.0071 0.0166 -0.0197 -0.0063 7. C 1 (px) -0.0163 0.0215 0.0057 0.0167 0.0200 0.0021 0.0087 0.0022 8. C 1 (py) -0.0023 0.0064 -0.0123 -0.0076 0.0108 -0.0061 -0.0041 -0.0003 9. C 1 (pz) 0.0102 0.0065 0.0105 -0.0277 0.0052 0.0081 -0.0172 -0.0035 10. C 1 (d5) 0.0030 -0.0009 -0.0019 -0.0005 -0.0026 -0.0009 0.0005 -0.0001 11. C 1 (d2) 0.0052 -0.0083 -0.0044 -0.0059 -0.0080 -0.0044 0.0004 -0.0026 12. C 1 (d3) 0.0005 -0.0008 -0.0005 -0.0005 -0.0016 0.0005 0.0005 0.0002 13. C 1 (d4) -0.0042 -0.0019 0.0016 0.0018 0.0013 0.0004 0.0015 -0.0004 14. C 1 (d1) 0.0064 -0.0174 -0.0127 -0.0086 -0.0050 -0.0011 -0.0051 0.0002 15. C 2 (S) -0.1780 -0.0133 -0.0071 -0.0016 -0.0053 -0.0210 0.0172 0.0047 16. C 2 (S) 0.2495 0.0289 0.0060 0.0046 0.0143 0.0209 -0.0173 -0.0055 17. C 2 (S) 0.3423 0.0505 0.0853 -0.0723 0.0177 0.0851 -0.0804 -0.0062 18. C 2 (px) 0.0505 0.3842 -0.0545 -0.0378 0.1800 -0.0407 -0.0237 0.0022 19. C 2 (py) 0.0853 -0.0545 0.3807 -0.0282 -0.0407 0.1546 -0.0345 0.0011 20. C 2 (pz) -0.0723 -0.0378 -0.0282 0.4109 -0.0273 -0.0203 0.1700 0.0187 21. C 2 (px) 0.0177 0.1800 -0.0407 -0.0273 0.1085 -0.0255 -0.0161 0.0009 22. C 2 (py) 0.0851 -0.0407 0.1546 -0.0203 -0.0255 0.0871 -0.0292 0.0016 23. C 2 (pz) -0.0804 -0.0237 -0.0345 0.1700 -0.0161 -0.0292 0.0843 0.0060 24. C 2 (d5) -0.0062 0.0022 0.0011 0.0187 0.0009 0.0016 0.0060 0.0030 25. C 2 (d2) -0.0017 -0.0160 -0.0025 -0.0115 -0.0044 0.0014 -0.0038 -0.0005 26. C 2 (d3) -0.0008 -0.0041 -0.0150 0.0007 0.0001 -0.0039 -0.0004 0.0004 27. C 2 (d4) 0.0032 0.0021 -0.0163 0.0001 0.0025 -0.0030 -0.0004 -0.0002 28. C 2 (d1) -0.0040 -0.0205 -0.0147 -0.0024 -0.0086 -0.0038 0.0011 -0.0009 29. C 3 (S) 0.0032 0.0126 -0.0681 0.0279 0.0081 -0.0111 0.0068 0.0039 30. C 3 (S) 0.0091 -0.0300 0.1545 -0.0703 -0.0093 0.0280 -0.0232 -0.0072 31. C 3 (S) -0.0336 -0.0330 0.1380 -0.0377 -0.0117 0.0213 -0.0033 -0.0044 32. C 3 (px) 0.0128 0.0087 0.0383 -0.0133 0.0327 0.0118 -0.0072 -0.0006 33. C 3 (py) -0.1328 0.0524 -0.2680 0.1291 0.0510 -0.1081 0.0588 0.0066 34. C 3 (pz) 0.0407 -0.0210 0.1069 -0.0010 -0.0091 0.0454 -0.0085 -0.0086 35. C 3 (px) -0.0268 -0.0061 -0.0084 0.0030 -0.0151 -0.0128 0.0122 -0.0029 36. C 3 (py) 0.0684 0.0146 -0.0378 0.0070 0.0038 0.0170 -0.0166 0.0009 37. C 3 (pz) -0.0151 -0.0034 0.0239 0.0031 0.0066 -0.0009 0.0032 -0.0045 38. C 3 (d5) 0.0048 -0.0033 0.0056 0.0099 -0.0030 0.0034 0.0022 0.0010 39. C 3 (d2) 0.0045 0.0044 0.0027 -0.0015 0.0072 0.0034 -0.0009 -0.0002 40. C 3 (d3) -0.0139 0.0061 -0.0114 -0.0111 0.0045 -0.0071 -0.0015 -0.0009 41. C 3 (d4) -0.0464 0.0079 -0.0227 0.0132 0.0025 -0.0199 0.0156 0.0005 42. C 3 (d1) -0.0037 -0.0143 -0.0013 0.0036 -0.0048 0.0002 0.0013 -0.0002 43. C 4 (S) -0.0035 -0.0044 0.0027 0.0011 0.0014 -0.0039 0.0027 -0.0002 44. C 4 (S) 0.0043 0.0160 -0.0105 -0.0042 -0.0080 0.0062 -0.0034 0.0002 45. C 4 (S) -0.0037 -0.0129 -0.0107 -0.0022 -0.0225 0.0010 0.0010 0.0006 46. C 4 (px) 0.0129 0.0133 -0.0111 -0.0024 -0.0018 0.0052 -0.0090 -0.0007 47. C 4 (py) 0.0107 -0.0111 -0.0132 0.0018 -0.0067 -0.0049 0.0028 0.0003 48. C 4 (pz) -0.0022 0.0024 -0.0018 -0.0215 -0.0167 0.0217 -0.0023 0.0014 49. C 4 (px) 0.0225 -0.0018 -0.0067 0.0168 -0.0169 0.0030 0.0030 -0.0018 50. C 4 (py) -0.0010 0.0052 -0.0049 -0.0217 0.0030 -0.0053 -0.0069 -0.0010 51. C 4 (pz) 0.0010 0.0090 -0.0028 -0.0023 -0.0030 0.0069 0.0000 0.0010 52. C 4 (d5) 0.0005 0.0007 -0.0003 0.0014 0.0018 0.0010 0.0010 0.0005 53. C 4 (d2) 0.0004 -0.0020 0.0010 -0.0010 -0.0027 0.0005 -0.0005 -0.0000 54. C 4 (d3) -0.0038 0.0005 -0.0021 0.0007 -0.0001 -0.0025 0.0010 0.0000 55. C 4 (d4) -0.0081 0.0000 -0.0047 0.0021 -0.0020 -0.0042 0.0030 0.0000 56. C 4 (d1) 0.0026 -0.0010 -0.0019 -0.0004 -0.0008 -0.0006 -0.0012 0.0000 57. O 5 (S) -0.0072 -0.0058 0.0099 -0.0030 0.0037 -0.0047 -0.0001 0.0000 58. O 5 (S) 0.0055 0.0129 -0.0240 0.0098 0.0077 0.0015 0.0032 0.0003 59. O 5 (S) -0.0131 0.0239 -0.0470 0.0116 0.0164 -0.0076 0.0101 0.0002 60. O 5 (px) -0.1415 0.0244 -0.0816 0.0254 -0.0039 -0.0723 0.0413 -0.0003 61. O 5 (py) 0.1122 -0.0239 0.0752 -0.0306 -0.0071 0.0675 -0.0363 0.0006 62. O 5 (pz) -0.0316 0.0127 -0.0241 -0.0136 -0.0386 -0.0321 -0.0079 -0.0049 63. O 5 (px) -0.0975 0.0154 -0.0656 0.0168 -0.0044 -0.0546 0.0292 -0.0009 64. O 5 (py) 0.0745 -0.0253 0.0634 -0.0190 -0.0114 0.0479 -0.0232 0.0002 65. O 5 (pz) -0.0230 0.0118 -0.0196 -0.0126 -0.0247 -0.0236 -0.0068 -0.0027 66. O 5 (d5) 0.0011 0.0004 0.0006 -0.0003 -0.0004 0.0009 -0.0004 0.0000 67. O 5 (d2) -0.0014 -0.0004 0.0013 0.0003 -0.0004 -0.0005 0.0003 -0.0003 68. O 5 (d3) 0.0010 -0.0005 0.0005 0.0002 0.0014 0.0006 0.0001 0.0002 69. O 5 (d4) 0.0000 -0.0004 -0.0004 0.0009 -0.0001 -0.0002 0.0003 -0.0000 70. O 5 (d1) 0.0026 0.0011 -0.0023 0.0016 0.0014 0.0006 -0.0003 0.0002 71. O 6 (S) 0.0005 0.0026 0.0093 -0.0047 0.0076 -0.0031 -0.0023 -0.0003 72. O 6 (S) 0.0034 -0.0050 -0.0232 0.0122 -0.0267 0.0071 0.0058 0.0005 73. O 6 (S) 0.0061 -0.0057 -0.0278 0.0125 -0.0339 0.0103 0.0061 0.0013 74. O 6 (px) -0.1210 -0.0016 -0.0128 0.0066 -0.0321 -0.0280 0.0466 -0.0020 75. O 6 (py) 0.2627 -0.0002 0.0956 -0.0613 -0.0223 0.1180 -0.0868 -0.0037 76. O 6 (pz) -0.0733 0.0148 -0.0369 -0.0123 0.0577 -0.0269 0.0105 -0.0099 77. O 6 (px) -0.0907 -0.0017 -0.0232 0.0114 -0.0179 -0.0249 0.0347 -0.0008 78. O 6 (py) 0.1727 0.0004 0.0749 -0.0456 -0.0127 0.0796 -0.0588 -0.0028 79. O 6 (pz) -0.0487 0.0106 -0.0313 -0.0128 0.0386 -0.0184 0.0057 -0.0061 80. O 6 (d5) 0.0013 -0.0004 0.0013 -0.0003 -0.0005 0.0013 -0.0003 -0.0002 81. O 6 (d2) 0.0012 -0.0004 0.0007 -0.0006 -0.0019 0.0005 -0.0001 0.0003 82. O 6 (d3) 0.0031 -0.0001 -0.0003 -0.0001 -0.0017 0.0008 -0.0008 0.0003 83. O 6 (d4) 0.0048 0.0012 -0.0029 0.0010 0.0009 0.0007 -0.0015 0.0001 84. O 6 (d1) -0.0042 0.0002 -0.0017 0.0007 0.0015 -0.0025 0.0010 0.0001 85. O 7 (S) 0.0460 0.0262 0.0202 0.0132 -0.0051 0.0073 -0.0072 0.0023 86. O 7 (S) -0.0692 -0.0560 -0.0432 -0.0306 -0.0019 -0.0161 0.0050 -0.0050 87. O 7 (S) -0.1102 -0.0570 -0.0400 -0.0120 0.0016 -0.0213 0.0171 -0.0035 88. O 7 (px) 0.0323 -0.1566 -0.1351 -0.0852 -0.0622 -0.0389 -0.0334 -0.0026 89. O 7 (py) 0.0556 -0.1689 -0.1452 -0.0887 -0.0443 -0.0091 -0.0407 -0.0026 90. O 7 (pz) 0.0539 -0.0951 -0.0843 -0.0569 -0.0856 -0.0552 0.0058 -0.0329 91. O 7 (px) -0.0082 -0.0728 -0.0575 -0.0248 -0.0248 -0.0161 -0.0078 0.0009 92. O 7 (py) 0.0214 -0.0944 -0.1107 -0.0456 -0.0193 -0.0148 -0.0197 -0.0003 93. O 7 (pz) 0.0395 -0.0477 -0.0475 -0.0465 -0.0504 -0.0360 0.0010 -0.0226 94. O 7 (d5) -0.0021 -0.0009 0.0004 0.0067 -0.0018 -0.0010 0.0032 -0.0000 95. O 7 (d2) 0.0000 -0.0022 -0.0046 0.0037 -0.0002 -0.0016 0.0017 0.0005 96. O 7 (d3) 0.0031 -0.0078 -0.0042 0.0010 -0.0044 -0.0013 0.0010 -0.0008 97. O 7 (d4) -0.0022 0.0111 -0.0019 0.0019 0.0050 -0.0024 0.0012 -0.0000 98. O 7 (d1) 0.0043 -0.0047 -0.0022 -0.0046 -0.0019 -0.0004 -0.0020 -0.0002 99. O 8 (S) 0.0019 0.0058 0.0038 0.0020 0.0000 0.0022 -0.0000 -0.0000 100. O 8 (S) 0.0005 -0.0105 -0.0072 -0.0040 -0.0083 -0.0027 -0.0004 -0.0003 101. O 8 (S) -0.0054 -0.0095 -0.0095 0.0008 -0.0122 0.0002 0.0034 -0.0011 102. O 8 (px) 0.0164 -0.0563 -0.0412 -0.0277 0.0000 -0.0170 -0.0084 0.0016 103. O 8 (py) 0.0022 0.0039 0.0073 0.0038 0.0185 -0.0208 0.0030 -0.0016 104. O 8 (pz) -0.0111 0.0025 -0.0017 0.0138 0.0364 0.0148 -0.0186 0.0082 105. O 8 (px) 0.0133 -0.0429 -0.0307 -0.0223 -0.0059 -0.0105 -0.0069 0.0001 106. O 8 (py) 0.0001 0.0081 0.0099 0.0063 0.0109 -0.0113 0.0043 -0.0014 107. O 8 (pz) -0.0119 0.0027 -0.0036 0.0185 0.0252 0.0094 -0.0083 0.0067 108. O 8 (d5) -0.0002 0.0006 0.0004 0.0001 -0.0002 0.0009 -0.0003 -0.0000 109. O 8 (d2) 0.0002 -0.0005 -0.0003 -0.0003 0.0009 0.0002 -0.0008 0.0001 110. O 8 (d3) 0.0001 0.0001 0.0002 0.0002 0.0010 0.0002 -0.0006 0.0001 111. O 8 (d4) 0.0001 -0.0012 -0.0011 -0.0007 -0.0000 0.0001 -0.0001 0.0000 112. O 8 (d1) 0.0003 -0.0011 -0.0010 -0.0002 0.0010 -0.0013 0.0000 0.0001 113. C 9 (S) 0.0071 0.0014 0.0023 -0.0015 0.0043 0.0008 -0.0031 0.0001 114. C 9 (S) -0.0138 -0.0025 -0.0079 0.0009 -0.0151 -0.0028 0.0059 -0.0002 115. C 9 (S) -0.0061 -0.0054 -0.0161 0.0247 -0.0194 -0.0089 0.0145 -0.0010 116. C 9 (px) -0.0167 -0.0050 -0.0064 0.0074 0.0003 -0.0139 0.0089 0.0001 117. C 9 (py) -0.0077 0.0069 0.0008 0.0004 0.0007 0.0041 0.0022 0.0000 118. C 9 (pz) -0.0024 -0.0022 0.0002 0.0056 0.0075 -0.0010 0.0062 -0.0003 119. C 9 (px) 0.0013 -0.0031 0.0060 0.0139 -0.0019 -0.0003 0.0066 -0.0001 120. C 9 (py) -0.0016 -0.0028 -0.0022 -0.0046 0.0021 0.0040 -0.0021 0.0006 121. C 9 (pz) -0.0002 -0.0041 -0.0056 0.0030 0.0007 -0.0022 0.0041 -0.0006 122. C 9 (d5) -0.0004 -0.0002 -0.0009 -0.0011 -0.0007 0.0002 -0.0003 0.0000 123. C 9 (d2) -0.0001 -0.0002 -0.0008 -0.0004 -0.0008 0.0004 0.0002 0.0001 124. C 9 (d3) -0.0011 0.0004 -0.0003 0.0005 0.0001 -0.0008 0.0004 -0.0001 125. C 9 (d4) 0.0011 -0.0010 -0.0011 0.0003 -0.0005 -0.0002 -0.0000 0.0000 126. C 9 (d1) 0.0010 -0.0010 -0.0003 -0.0009 -0.0003 0.0005 -0.0005 -0.0000 127. H10 (S) -0.0048 0.0016 -0.0055 -0.0061 -0.0144 0.0012 -0.0027 0.0003 128. H10 (S) 0.0044 0.0012 0.0017 -0.0058 -0.0045 0.0046 -0.0016 -0.0004 129. H10 (px) -0.0002 -0.0001 -0.0002 0.0001 0.0000 -0.0002 0.0002 0.0000 130. H10 (py) -0.0004 0.0002 0.0001 0.0001 0.0001 0.0002 0.0001 0.0000 131. H10 (pz) -0.0004 0.0001 0.0001 -0.0001 -0.0011 0.0002 0.0001 -0.0000 132. H11 (S) 0.0130 -0.0035 0.0033 -0.0025 -0.0048 0.0075 -0.0034 -0.0003 133. H11 (S) 0.0112 0.0023 0.0114 0.0032 0.0033 0.0095 -0.0030 0.0005 134. H11 (px) -0.0009 0.0002 -0.0002 0.0004 -0.0004 -0.0002 0.0004 0.0000 135. H11 (py) 0.0004 -0.0002 0.0003 -0.0002 -0.0006 0.0006 0.0000 -0.0000 136. H11 (pz) -0.0004 -0.0001 -0.0003 0.0002 0.0005 -0.0005 0.0002 0.0000 137. H12 (S) -0.0140 0.0061 -0.0007 0.0039 -0.0038 0.0020 0.0066 -0.0002 138. H12 (S) 0.0012 0.0040 0.0115 0.0014 -0.0007 0.0049 0.0004 -0.0003 139. H12 (px) 0.0001 -0.0002 0.0002 -0.0001 -0.0001 -0.0000 0.0000 -0.0000 140. H12 (py) 0.0005 0.0002 0.0001 -0.0001 0.0008 -0.0004 -0.0004 0.0000 141. H12 (pz) 0.0001 -0.0000 0.0001 0.0003 0.0007 -0.0003 0.0001 0.0000 142. C13 (S) -0.0317 -0.0533 0.0232 0.0188 -0.0296 0.0080 0.0148 0.0045 143. C13 (S) 0.0772 0.1119 -0.0491 -0.0469 0.0719 -0.0242 -0.0338 -0.0073 144. C13 (S) 0.0239 0.0440 -0.0462 -0.0136 0.0184 -0.0216 -0.0079 -0.0052 145. C13 (px) -0.1075 -0.2573 0.1262 0.0882 -0.1095 0.0598 0.0413 0.0004 146. C13 (py) 0.0587 0.1158 -0.0239 -0.0313 0.0514 0.0149 -0.0181 -0.0001 147. C13 (pz) 0.0173 0.0799 -0.0266 -0.0142 0.0612 -0.0154 0.0074 -0.0127 148. C13 (px) -0.0081 -0.0947 0.0537 0.0137 -0.0339 0.0282 0.0014 -0.0013 149. C13 (py) -0.0017 0.0431 -0.0308 -0.0059 0.0135 -0.0086 0.0030 -0.0005 150. C13 (pz) 0.0200 0.0235 -0.0068 -0.0080 0.0189 0.0002 -0.0010 -0.0047 151. C13 (d5) -0.0039 -0.0054 -0.0003 0.0111 -0.0035 0.0001 0.0039 0.0010 152. C13 (d2) -0.0033 -0.0066 0.0066 -0.0114 -0.0024 0.0030 -0.0043 -0.0006 153. C13 (d3) 0.0022 0.0045 0.0004 0.0050 0.0020 0.0009 0.0015 0.0003 154. C13 (d4) 0.0064 0.0063 -0.0106 -0.0016 0.0031 -0.0028 -0.0011 -0.0000 155. C13 (d1) -0.0089 -0.0095 -0.0039 0.0059 -0.0037 -0.0011 0.0032 0.0002 156. H14 (S) 0.0064 -0.0400 0.0055 0.0278 -0.0292 0.0042 -0.0065 0.0092 157. H14 (S) -0.0161 -0.0322 0.0032 0.0532 -0.0220 0.0032 0.0159 0.0077 158. H14 (px) -0.0025 -0.0068 0.0039 0.0019 -0.0029 0.0017 0.0012 -0.0002 159. H14 (py) 0.0010 0.0033 -0.0008 -0.0002 0.0014 0.0004 -0.0002 0.0001 160. H14 (pz) 0.0020 0.0011 -0.0002 -0.0018 0.0010 -0.0002 -0.0019 0.0001 161. H15 (S) -0.0015 -0.0298 0.0221 0.0049 0.0099 0.0234 0.0015 -0.0079 162. H15 (S) -0.0329 -0.0310 0.0015 0.0089 -0.0066 0.0048 0.0103 -0.0019 163. H15 (px) -0.0028 -0.0069 0.0032 0.0022 -0.0045 0.0010 0.0010 0.0006 164. H15 (py) -0.0011 0.0027 -0.0029 -0.0010 -0.0001 -0.0012 0.0001 0.0004 165. H15 (pz) -0.0000 0.0020 -0.0010 -0.0017 0.0011 -0.0008 -0.0002 -0.0002 166. H16 (S) -0.0124 -0.0399 0.0196 -0.0064 -0.0001 -0.0159 -0.0006 -0.0081 167. H16 (S) -0.0147 -0.0288 0.0342 -0.0096 -0.0119 0.0022 0.0005 -0.0035 168. H16 (px) -0.0033 -0.0069 0.0029 0.0033 -0.0029 0.0018 0.0015 0.0002 169. H16 (py) 0.0020 0.0025 -0.0013 -0.0001 0.0029 -0.0014 -0.0004 -0.0006 170. H16 (pz) -0.0002 0.0029 -0.0000 -0.0014 0.0015 0.0004 0.0000 -0.0002 171. H17 (S) 0.0037 0.0074 -0.0040 -0.0150 -0.0153 0.0248 -0.0016 0.0021 172. H17 (S) 0.0022 0.0009 -0.0020 0.0010 -0.0006 0.0088 0.0029 0.0015 173. H17 (px) -0.0000 0.0004 -0.0004 0.0009 0.0006 -0.0001 0.0001 0.0001 174. H17 (py) -0.0000 -0.0002 -0.0003 0.0004 0.0002 -0.0002 0.0001 0.0000 175. H17 (pz) -0.0004 -0.0012 0.0008 0.0015 0.0012 -0.0013 0.0005 -0.0000 176. H18 (S) 0.0490 -0.0494 -0.0181 0.3577 -0.0279 0.0006 0.1347 0.0184 177. H18 (S) -0.0156 -0.0222 -0.0110 0.1334 -0.0094 -0.0000 0.0488 0.0112 178. H18 (px) 0.0021 0.0075 -0.0017 0.0016 0.0028 -0.0009 0.0005 0.0000 179. H18 (py) 0.0024 -0.0022 0.0102 0.0006 -0.0016 0.0041 -0.0005 0.0001 180. H18 (pz) -0.0110 0.0031 0.0001 -0.0165 0.0015 -0.0009 -0.0058 -0.0003 AO 25 26 27 28 29 30 31 32 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0013 0.0009 -0.0012 0.0023 -0.0022 0.0031 0.0035 -0.0039 2. C 1 (S) -0.0032 -0.0026 0.0043 -0.0053 0.0031 -0.0068 -0.0116 0.0094 3. C 1 (S) -0.0037 -0.0031 0.0026 -0.0066 0.0035 -0.0116 -0.0093 0.0246 4. C 1 (px) -0.0030 -0.0072 0.0147 -0.0080 0.0039 -0.0094 -0.0246 0.0004 5. C 1 (py) 0.0023 0.0038 -0.0006 0.0012 0.0041 -0.0121 -0.0170 0.0167 6. C 1 (pz) -0.0032 -0.0022 -0.0002 0.0023 -0.0014 0.0059 -0.0056 0.0075 7. C 1 (px) -0.0013 -0.0006 -0.0006 -0.0028 0.0021 -0.0033 0.0014 0.0044 8. C 1 (py) 0.0012 -0.0005 0.0048 -0.0007 0.0040 -0.0115 -0.0138 0.0046 9. C 1 (pz) -0.0016 -0.0021 0.0006 0.0007 -0.0043 0.0079 -0.0001 0.0110 10. C 1 (d5) -0.0003 0.0001 -0.0007 0.0003 -0.0005 0.0006 0.0000 0.0005 11. C 1 (d2) -0.0011 -0.0009 0.0001 0.0018 -0.0008 0.0031 -0.0001 0.0019 12. C 1 (d3) -0.0001 0.0002 -0.0005 -0.0001 -0.0000 -0.0003 -0.0012 0.0010 13. C 1 (d4) 0.0008 -0.0005 0.0025 0.0003 0.0003 -0.0009 0.0012 -0.0017 14. C 1 (d1) 0.0019 0.0011 0.0012 0.0010 0.0012 -0.0040 -0.0088 0.0027 15. C 2 (S) -0.0010 -0.0006 -0.0004 -0.0002 0.0129 -0.0287 0.0160 -0.0068 16. C 2 (S) 0.0017 0.0016 0.0013 0.0010 -0.0258 0.0542 0.0140 0.0118 17. C 2 (S) -0.0017 -0.0008 0.0032 -0.0040 0.0032 0.0091 -0.0336 0.0128 18. C 2 (px) -0.0160 -0.0041 0.0021 -0.0205 0.0126 -0.0300 -0.0330 0.0087 19. C 2 (py) -0.0025 -0.0150 -0.0163 -0.0147 -0.0681 0.1545 0.1380 0.0383 20. C 2 (pz) -0.0115 0.0007 0.0001 -0.0024 0.0279 -0.0703 -0.0377 -0.0133 21. C 2 (px) -0.0044 0.0001 0.0025 -0.0086 0.0081 -0.0093 -0.0117 0.0327 22. C 2 (py) 0.0014 -0.0039 -0.0030 -0.0038 -0.0111 0.0280 0.0213 0.0118 23. C 2 (pz) -0.0038 -0.0004 -0.0004 0.0011 0.0068 -0.0232 -0.0033 -0.0072 24. C 2 (d5) -0.0005 0.0004 -0.0002 -0.0009 0.0039 -0.0072 -0.0044 -0.0006 25. C 2 (d2) 0.0029 0.0006 0.0005 0.0010 -0.0009 0.0011 0.0023 -0.0029 26. C 2 (d3) 0.0006 0.0019 0.0003 0.0010 0.0053 -0.0099 -0.0069 -0.0019 27. C 2 (d4) 0.0005 0.0003 0.0035 0.0007 0.0075 -0.0138 -0.0147 -0.0054 28. C 2 (d1) 0.0010 0.0010 0.0007 0.0041 0.0027 -0.0046 -0.0059 0.0100 29. C 3 (S) -0.0009 0.0053 0.0075 0.0027 2.0578 -0.1042 -0.1018 -0.0121 30. C 3 (S) 0.0011 -0.0099 -0.0138 -0.0046 -0.1042 0.3613 0.2033 0.0256 31. C 3 (S) 0.0023 -0.0069 -0.0147 -0.0059 -0.1018 0.2033 0.1641 -0.0073 32. C 3 (px) -0.0029 -0.0019 -0.0054 0.0100 -0.0121 0.0256 -0.0073 0.3942 33. C 3 (py) -0.0041 0.0132 0.0114 0.0100 0.0066 -0.0146 -0.0803 0.0271 34. C 3 (pz) -0.0012 0.0065 -0.0081 -0.0041 -0.0016 0.0018 0.0339 -0.0160 35. C 3 (px) -0.0028 -0.0011 -0.0009 0.0029 0.0096 -0.0235 -0.0096 0.0273 36. C 3 (py) -0.0015 0.0052 0.0057 0.0015 0.0478 -0.0820 -0.0722 -0.0237 37. C 3 (pz) -0.0010 0.0038 -0.0049 -0.0007 -0.0193 0.0348 0.0322 0.0162 38. C 3 (d5) -0.0005 -0.0004 -0.0000 -0.0000 0.0024 -0.0101 -0.0054 0.0057 39. C 3 (d2) 0.0001 0.0003 0.0002 -0.0005 0.0009 -0.0040 0.0010 -0.0048 40. C 3 (d3) 0.0003 0.0008 0.0002 0.0000 0.0014 -0.0064 -0.0015 -0.0026 41. C 3 (d4) -0.0001 -0.0003 -0.0001 -0.0006 -0.0010 0.0025 0.0067 -0.0150 42. C 3 (d1) 0.0003 0.0002 -0.0002 0.0014 -0.0013 0.0056 -0.0020 0.0230 43. C 4 (S) 0.0006 -0.0001 0.0012 0.0004 -0.0029 0.0036 0.0215 -0.0098 44. C 4 (S) -0.0013 0.0004 -0.0016 -0.0001 0.0028 -0.0072 -0.0360 0.0260 45. C 4 (S) -0.0004 0.0038 -0.0081 0.0026 0.0062 -0.0031 -0.0110 0.0225 46. C 4 (px) -0.0020 0.0005 -0.0000 0.0010 0.0136 -0.0381 -0.0741 0.0644 47. C 4 (py) 0.0010 -0.0021 0.0047 0.0019 0.0054 -0.0106 -0.0202 0.0232 48. C 4 (pz) 0.0010 -0.0007 0.0021 -0.0004 -0.0020 0.0025 -0.0057 -0.0189 49. C 4 (px) -0.0027 -0.0001 0.0020 0.0008 0.0250 -0.0404 -0.0475 0.0170 50. C 4 (py) 0.0005 -0.0025 0.0042 0.0006 -0.0034 0.0021 -0.0043 0.0176 51. C 4 (pz) 0.0005 -0.0010 0.0030 -0.0012 0.0022 -0.0037 -0.0073 -0.0148 52. C 4 (d5) 0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0005 0.0008 0.0020 53. C 4 (d2) 0.0001 0.0002 -0.0001 0.0001 -0.0013 0.0032 0.0037 -0.0030 54. C 4 (d3) 0.0002 0.0003 0.0001 -0.0003 -0.0009 0.0026 0.0031 -0.0072 55. C 4 (d4) 0.0001 -0.0001 0.0002 -0.0005 -0.0012 0.0043 0.0026 -0.0147 56. C 4 (d1) -0.0001 0.0003 -0.0005 0.0005 0.0023 -0.0053 -0.0066 0.0080 57. O 5 (S) -0.0006 0.0002 0.0007 0.0015 0.0088 -0.0096 0.0189 0.0368 58. O 5 (S) 0.0006 0.0001 -0.0011 -0.0015 -0.0125 0.0145 -0.0151 -0.0770 59. O 5 (S) -0.0002 0.0001 0.0003 0.0007 -0.0094 -0.0238 -0.0330 -0.0464 60. O 5 (px) 0.0018 0.0013 0.0015 -0.0082 -0.0688 0.1520 0.1187 -0.3106 61. O 5 (py) 0.0014 0.0033 -0.0017 0.0042 0.0258 -0.0551 -0.0060 0.1285 62. O 5 (pz) -0.0006 0.0049 -0.0012 -0.0007 -0.0048 0.0141 -0.0209 -0.0195 63. O 5 (px) 0.0000 0.0008 0.0015 -0.0027 -0.0400 0.0717 0.0534 -0.1473 64. O 5 (py) 0.0009 0.0017 -0.0028 0.0028 0.0141 -0.0271 0.0022 0.0908 65. O 5 (pz) 0.0000 0.0031 -0.0004 -0.0007 -0.0042 0.0110 -0.0118 -0.0218 66. O 5 (d5) -0.0000 0.0001 0.0000 0.0002 0.0034 -0.0048 -0.0023 0.0056 67. O 5 (d2) -0.0000 0.0002 -0.0002 -0.0002 -0.0012 0.0025 0.0029 -0.0042 68. O 5 (d3) 0.0001 -0.0001 0.0001 0.0001 0.0008 -0.0010 0.0012 0.0019 69. O 5 (d4) -0.0000 0.0001 -0.0000 0.0001 -0.0036 0.0052 0.0032 -0.0019 70. O 5 (d1) -0.0002 0.0003 0.0001 0.0005 0.0046 -0.0080 -0.0069 0.0130 71. O 6 (S) -0.0000 0.0004 0.0014 -0.0019 0.0141 -0.0156 0.0072 -0.0350 72. O 6 (S) 0.0003 -0.0003 -0.0015 0.0020 -0.0234 0.0261 -0.0014 0.0681 73. O 6 (S) 0.0024 0.0006 -0.0001 -0.0011 -0.0147 -0.0278 -0.0186 0.0029 74. O 6 (px) 0.0033 0.0001 -0.0010 -0.0066 0.0771 -0.1920 -0.0126 -0.1365 75. O 6 (py) -0.0000 0.0059 0.0042 -0.0082 0.0593 -0.1267 -0.0821 -0.2405 76. O 6 (pz) -0.0008 0.0103 -0.0032 0.0044 -0.0255 0.0537 0.0336 0.1165 77. O 6 (px) 0.0022 0.0004 -0.0006 -0.0030 0.0462 -0.1058 -0.0032 -0.0627 78. O 6 (py) -0.0004 0.0027 0.0012 -0.0048 0.0255 -0.0492 -0.0385 -0.1239 79. O 6 (pz) 0.0001 0.0066 -0.0009 0.0027 -0.0110 0.0202 0.0146 0.0620 80. O 6 (d5) 0.0000 0.0003 -0.0000 -0.0002 0.0030 -0.0055 -0.0014 -0.0051 81. O 6 (d2) 0.0001 -0.0004 0.0002 -0.0002 0.0027 -0.0050 -0.0017 -0.0059 82. O 6 (d3) 0.0001 -0.0002 0.0003 -0.0002 0.0022 -0.0038 -0.0024 -0.0082 83. O 6 (d4) -0.0001 0.0003 0.0003 -0.0000 -0.0011 0.0024 -0.0021 -0.0062 84. O 6 (d1) -0.0001 -0.0003 -0.0002 0.0004 -0.0063 0.0121 0.0043 0.0130 85. O 7 (S) -0.0047 -0.0048 0.0011 -0.0080 -0.0008 0.0024 -0.0212 -0.0013 86. O 7 (S) 0.0100 0.0095 -0.0021 0.0175 0.0011 -0.0057 0.0337 0.0039 87. O 7 (S) 0.0119 0.0114 -0.0045 0.0199 0.0024 -0.0059 0.0491 0.0067 88. O 7 (px) 0.0158 0.0188 -0.0121 0.0227 0.0047 -0.0146 -0.0072 0.0060 89. O 7 (py) 0.0246 0.0075 0.0342 0.0087 0.0192 -0.0507 -0.0996 -0.0041 90. O 7 (pz) -0.0126 -0.0115 0.0055 0.0228 -0.0039 0.0296 -0.0079 -0.0002 91. O 7 (px) 0.0079 0.0101 -0.0083 0.0106 0.0040 -0.0110 0.0020 0.0067 92. O 7 (py) 0.0158 0.0053 0.0231 0.0043 0.0169 -0.0411 -0.0692 -0.0056 93. O 7 (pz) -0.0095 -0.0087 0.0033 0.0141 -0.0042 0.0257 -0.0005 0.0018 94. O 7 (d5) -0.0007 -0.0002 -0.0006 0.0003 0.0002 -0.0001 0.0008 0.0001 95. O 7 (d2) 0.0005 0.0006 -0.0000 0.0002 0.0006 -0.0018 -0.0009 -0.0006 96. O 7 (d3) -0.0000 -0.0001 0.0005 0.0009 0.0000 0.0002 -0.0014 -0.0000 97. O 7 (d4) -0.0009 -0.0002 -0.0003 -0.0004 0.0004 -0.0011 0.0002 0.0001 98. O 7 (d1) 0.0004 0.0005 -0.0007 0.0008 -0.0007 0.0015 0.0018 -0.0000 99. O 8 (S) -0.0003 -0.0002 -0.0003 -0.0003 -0.0002 0.0007 -0.0007 0.0002 100. O 8 (S) 0.0007 0.0004 0.0007 0.0008 -0.0001 -0.0008 -0.0014 -0.0008 101. O 8 (S) 0.0012 -0.0002 0.0038 0.0007 0.0022 -0.0051 -0.0085 -0.0008 102. O 8 (px) 0.0007 0.0028 -0.0064 0.0019 0.0009 0.0015 -0.0052 -0.0014 103. O 8 (py) -0.0010 -0.0018 -0.0002 0.0031 -0.0022 0.0065 0.0231 -0.0025 104. O 8 (pz) 0.0051 0.0039 0.0020 -0.0033 0.0022 -0.0115 -0.0072 -0.0042 105. O 8 (px) 0.0011 0.0020 -0.0032 0.0019 0.0007 0.0004 -0.0066 -0.0014 106. O 8 (py) -0.0012 -0.0018 0.0001 0.0018 -0.0016 0.0055 0.0159 -0.0015 107. O 8 (pz) 0.0041 0.0031 0.0019 -0.0028 0.0037 -0.0120 -0.0071 -0.0053 108. O 8 (d5) 0.0000 -0.0000 0.0002 -0.0000 0.0000 -0.0002 -0.0006 0.0002 109. O 8 (d2) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0002 110. O 8 (d3) 0.0000 0.0001 -0.0001 0.0000 -0.0000 -0.0000 0.0003 0.0000 111. O 8 (d4) 0.0000 -0.0000 0.0002 -0.0001 0.0000 -0.0000 -0.0007 -0.0005 112. O 8 (d1) 0.0000 0.0001 -0.0002 0.0001 0.0001 0.0001 0.0006 -0.0003 113. C 9 (S) -0.0000 0.0002 -0.0002 0.0003 0.0020 -0.0049 -0.0054 0.0093 114. C 9 (S) 0.0006 -0.0001 0.0006 -0.0005 -0.0039 0.0109 0.0120 -0.0212 115. C 9 (S) -0.0012 -0.0006 0.0027 -0.0009 0.0050 -0.0011 -0.0023 -0.0415 116. C 9 (px) 0.0009 -0.0006 0.0010 -0.0010 -0.0091 0.0291 0.0335 -0.0462 117. C 9 (py) -0.0003 0.0003 -0.0004 -0.0006 0.0005 -0.0004 -0.0056 0.0008 118. C 9 (pz) 0.0001 -0.0006 0.0001 0.0000 -0.0014 0.0020 0.0119 -0.0030 119. C 9 (px) -0.0002 -0.0008 0.0014 -0.0009 -0.0030 0.0090 0.0128 -0.0244 120. C 9 (py) 0.0008 0.0008 -0.0006 -0.0002 -0.0037 0.0033 -0.0017 0.0030 121. C 9 (pz) -0.0001 -0.0002 0.0006 0.0001 0.0038 -0.0048 -0.0005 -0.0055 122. C 9 (d5) 0.0001 0.0000 0.0001 0.0000 0.0001 -0.0002 -0.0008 -0.0005 123. C 9 (d2) 0.0001 -0.0000 0.0001 0.0000 0.0000 0.0001 -0.0003 -0.0008 124. C 9 (d3) -0.0000 0.0000 -0.0001 -0.0000 -0.0003 0.0008 0.0003 -0.0012 125. C 9 (d4) 0.0000 -0.0000 0.0002 0.0000 0.0000 0.0001 -0.0012 0.0001 126. C 9 (d1) 0.0001 -0.0000 0.0002 0.0001 0.0003 -0.0008 -0.0014 0.0012 127. H10 (S) 0.0003 0.0004 0.0005 -0.0002 0.0002 0.0009 -0.0081 -0.0070 128. H10 (S) -0.0003 -0.0005 0.0005 0.0002 0.0022 -0.0037 -0.0060 0.0020 129. H10 (px) 0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0005 0.0007 -0.0011 130. H10 (py) -0.0000 0.0000 -0.0000 -0.0000 0.0003 -0.0002 -0.0002 -0.0001 131. H10 (pz) -0.0000 -0.0000 -0.0000 -0.0000 -0.0002 0.0004 0.0003 -0.0007 132. H11 (S) -0.0001 -0.0002 -0.0001 0.0009 0.0036 -0.0143 -0.0117 0.0255 133. H11 (S) 0.0001 -0.0003 0.0007 -0.0001 0.0019 -0.0094 -0.0079 0.0200 134. H11 (px) 0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0005 -0.0008 135. H11 (py) -0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0005 -0.0004 0.0013 136. H11 (pz) -0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0005 0.0007 -0.0007 137. H12 (S) -0.0003 0.0002 -0.0007 -0.0007 -0.0014 0.0038 0.0045 -0.0075 138. H12 (S) -0.0005 0.0000 -0.0015 -0.0001 0.0006 -0.0007 0.0035 0.0040 139. H12 (px) 0.0000 0.0000 0.0000 -0.0000 0.0002 0.0004 0.0007 -0.0008 140. H12 (py) -0.0000 -0.0000 -0.0000 0.0000 0.0003 -0.0005 -0.0005 0.0007 141. H12 (pz) -0.0000 -0.0000 -0.0000 0.0000 -0.0003 0.0002 0.0005 0.0003 142. C13 (S) 0.0041 -0.0012 -0.0059 0.0058 -0.0027 0.0044 0.0159 0.0042 143. C13 (S) -0.0069 0.0018 0.0102 -0.0096 0.0045 -0.0104 -0.0259 -0.0128 144. C13 (S) -0.0047 0.0001 0.0081 -0.0037 0.0031 -0.0109 -0.0246 -0.0263 145. C13 (px) 0.0094 -0.0016 0.0011 0.0126 -0.0080 0.0192 0.0322 0.0054 146. C13 (py) -0.0036 0.0004 0.0152 0.0138 0.0088 -0.0241 -0.0682 -0.0115 147. C13 (pz) 0.0158 -0.0063 0.0034 -0.0036 -0.0012 0.0042 0.0222 0.0001 148. C13 (px) 0.0037 -0.0009 0.0016 0.0046 -0.0064 0.0176 0.0113 0.0124 149. C13 (py) -0.0017 -0.0003 0.0062 0.0068 0.0091 -0.0198 -0.0293 -0.0056 150. C13 (pz) 0.0077 -0.0025 0.0025 -0.0016 -0.0025 0.0035 0.0054 -0.0099 151. C13 (d5) -0.0008 0.0003 0.0001 0.0001 0.0009 -0.0026 -0.0026 -0.0017 152. C13 (d2) 0.0007 -0.0002 -0.0000 0.0003 -0.0013 0.0030 0.0029 0.0005 153. C13 (d3) -0.0003 0.0001 0.0002 0.0002 -0.0000 -0.0009 -0.0018 -0.0011 154. C13 (d4) -0.0001 0.0005 0.0008 0.0006 0.0011 -0.0032 -0.0057 -0.0017 155. C13 (d1) 0.0004 0.0002 0.0005 0.0009 0.0017 -0.0038 -0.0029 -0.0015 156. H14 (S) -0.0167 0.0063 0.0023 -0.0009 0.0046 -0.0123 -0.0320 -0.0075 157. H14 (S) -0.0051 0.0030 -0.0003 0.0000 0.0046 -0.0129 -0.0133 -0.0084 158. H14 (px) 0.0004 -0.0002 0.0001 0.0004 -0.0004 0.0009 0.0013 0.0003 159. H14 (py) -0.0002 -0.0000 0.0005 0.0005 0.0001 -0.0007 -0.0022 -0.0008 160. H14 (pz) -0.0008 0.0003 0.0004 -0.0004 0.0004 -0.0007 -0.0016 -0.0006 161. H15 (S) 0.0069 -0.0010 0.0144 0.0103 0.0028 -0.0068 -0.0214 -0.0091 162. H15 (S) 0.0046 0.0007 0.0036 0.0055 0.0040 -0.0125 -0.0040 -0.0096 163. H15 (px) -0.0000 -0.0000 -0.0010 -0.0001 -0.0006 0.0015 0.0023 0.0012 164. H15 (py) -0.0003 0.0001 -0.0002 0.0002 -0.0000 -0.0006 -0.0010 0.0001 165. H15 (pz) 0.0004 -0.0002 -0.0004 -0.0002 -0.0001 0.0007 0.0015 0.0009 166. H16 (S) 0.0053 -0.0028 -0.0073 -0.0164 -0.0097 0.0262 0.0618 0.0093 167. H16 (S) 0.0025 -0.0025 -0.0064 -0.0051 -0.0061 0.0177 0.0389 0.0132 168. H16 (px) 0.0003 -0.0000 0.0003 0.0005 0.0002 -0.0003 -0.0002 0.0003 169. H16 (py) 0.0001 -0.0001 0.0002 -0.0009 -0.0000 0.0000 0.0011 -0.0005 170. H16 (pz) 0.0005 -0.0002 0.0002 0.0004 -0.0000 0.0002 -0.0001 0.0002 171. H17 (S) 0.0002 -0.0006 0.0007 -0.0003 0.0016 -0.0070 -0.0271 0.0050 172. H17 (S) 0.0000 -0.0000 0.0002 0.0003 0.0019 -0.0068 -0.0077 0.0084 173. H17 (px) -0.0001 0.0000 -0.0001 0.0001 -0.0007 0.0000 -0.0010 0.0025 174. H17 (py) 0.0001 -0.0000 0.0002 -0.0000 0.0004 -0.0003 -0.0004 -0.0001 175. H17 (pz) 0.0001 0.0000 0.0000 0.0000 -0.0005 0.0009 0.0029 -0.0007 176. H18 (S) -0.0070 0.0037 0.0009 -0.0011 0.0126 -0.0408 -0.0319 -0.0038 177. H18 (S) -0.0025 0.0029 0.0003 -0.0007 0.0111 -0.0265 -0.0193 -0.0001 178. H18 (px) -0.0004 -0.0001 0.0001 -0.0004 -0.0001 -0.0009 -0.0011 -0.0013 179. H18 (py) -0.0001 -0.0004 -0.0005 -0.0004 -0.0009 0.0033 0.0035 0.0006 180. H18 (pz) 0.0001 -0.0002 -0.0001 -0.0002 0.0004 -0.0004 0.0004 -0.0002 AO 33 34 35 36 37 38 39 40 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0041 -0.0014 -0.0021 -0.0040 -0.0043 -0.0005 0.0008 0.0000 2. C 1 (S) 0.0120 0.0059 0.0033 0.0115 0.0079 0.0006 -0.0031 0.0003 3. C 1 (S) 0.0170 -0.0055 -0.0014 0.0138 -0.0001 0.0000 0.0001 0.0012 4. C 1 (px) 0.0167 -0.0075 0.0044 0.0046 -0.0110 -0.0005 0.0019 0.0010 5. C 1 (py) 0.0155 0.0168 0.0107 0.0188 0.0107 0.0004 -0.0031 0.0001 6. C 1 (pz) -0.0168 0.0064 0.0001 0.0104 0.0001 -0.0003 -0.0003 0.0001 7. C 1 (px) 0.0107 -0.0001 -0.0043 -0.0005 0.0019 -0.0010 0.0070 0.0009 8. C 1 (py) 0.0188 -0.0104 -0.0005 0.0079 -0.0035 -0.0006 0.0000 0.0010 9. C 1 (pz) -0.0107 0.0001 -0.0019 0.0035 -0.0003 -0.0003 -0.0004 0.0004 10. C 1 (d5) -0.0004 -0.0003 0.0010 0.0006 -0.0003 0.0001 0.0000 -0.0001 11. C 1 (d2) -0.0031 0.0003 0.0070 0.0000 0.0004 -0.0000 -0.0006 0.0000 12. C 1 (d3) 0.0001 -0.0001 0.0009 0.0010 -0.0004 0.0001 0.0000 0.0000 13. C 1 (d4) 0.0021 -0.0020 -0.0017 -0.0011 -0.0017 -0.0001 0.0007 0.0000 14. C 1 (d1) 0.0047 -0.0027 -0.0021 0.0021 -0.0011 -0.0004 -0.0005 0.0003 15. C 2 (S) 0.0542 -0.0179 0.0085 -0.0128 0.0006 -0.0002 -0.0012 0.0052 16. C 2 (S) -0.1126 0.0356 -0.0079 0.0003 0.0038 -0.0001 0.0018 -0.0088 17. C 2 (S) -0.1328 0.0407 -0.0268 0.0684 -0.0151 0.0048 0.0045 -0.0139 18. C 2 (px) 0.0524 -0.0210 -0.0061 0.0146 -0.0034 -0.0033 0.0044 0.0061 19. C 2 (py) -0.2680 0.1069 -0.0084 -0.0378 0.0239 0.0056 0.0027 -0.0114 20. C 2 (pz) 0.1291 -0.0010 0.0030 0.0070 0.0031 0.0099 -0.0015 -0.0111 21. C 2 (px) 0.0510 -0.0091 -0.0151 0.0038 0.0066 -0.0030 0.0072 0.0045 22. C 2 (py) -0.1081 0.0454 -0.0128 0.0170 -0.0009 0.0034 0.0034 -0.0071 23. C 2 (pz) 0.0588 -0.0085 0.0122 -0.0166 0.0032 0.0022 -0.0009 -0.0015 24. C 2 (d5) 0.0066 -0.0086 -0.0029 0.0009 -0.0045 0.0010 -0.0002 -0.0009 25. C 2 (d2) -0.0041 -0.0012 -0.0028 -0.0015 -0.0010 -0.0005 0.0001 0.0003 26. C 2 (d3) 0.0132 0.0065 -0.0011 0.0052 0.0038 -0.0004 0.0003 0.0008 27. C 2 (d4) 0.0114 -0.0081 -0.0009 0.0057 -0.0049 -0.0000 0.0002 0.0002 28. C 2 (d1) 0.0100 -0.0041 0.0029 0.0015 -0.0007 -0.0000 -0.0005 0.0000 29. C 3 (S) 0.0066 -0.0016 0.0096 0.0478 -0.0193 0.0024 0.0009 0.0014 30. C 3 (S) -0.0146 0.0018 -0.0235 -0.0820 0.0348 -0.0101 -0.0040 -0.0064 31. C 3 (S) -0.0803 0.0339 -0.0096 -0.0722 0.0322 -0.0054 0.0010 -0.0015 32. C 3 (px) 0.0271 -0.0160 0.0273 -0.0237 0.0162 0.0057 -0.0048 -0.0026 33. C 3 (py) 0.4380 -0.0447 -0.0261 0.0636 0.0286 -0.0076 -0.0012 0.0058 34. C 3 (pz) -0.0447 0.3262 0.0188 0.0329 0.1476 -0.0103 0.0116 0.0145 35. C 3 (px) -0.0261 0.0188 0.0337 -0.0098 0.0076 -0.0008 -0.0037 0.0032 36. C 3 (py) 0.0636 0.0329 -0.0098 0.0758 0.0021 0.0004 0.0034 -0.0010 37. C 3 (pz) 0.0286 0.1476 0.0076 0.0021 0.0813 -0.0068 0.0046 0.0087 38. C 3 (d5) -0.0076 -0.0103 -0.0008 0.0004 -0.0068 0.0022 -0.0014 -0.0016 39. C 3 (d2) -0.0012 0.0116 -0.0037 0.0034 0.0046 -0.0014 0.0065 0.0012 40. C 3 (d3) 0.0058 0.0145 0.0032 -0.0010 0.0087 -0.0016 0.0012 0.0029 41. C 3 (d4) 0.0089 -0.0075 0.0086 -0.0165 0.0010 -0.0022 -0.0005 0.0031 42. C 3 (d1) 0.0112 -0.0005 0.0029 -0.0003 0.0022 -0.0003 0.0002 -0.0007 43. C 4 (S) 0.0001 0.0005 -0.0133 -0.0084 0.0040 -0.0018 0.0010 -0.0000 44. C 4 (S) 0.0096 -0.0068 0.0151 0.0122 -0.0060 0.0026 -0.0034 -0.0003 45. C 4 (S) -0.0057 0.0153 0.0163 0.0023 0.0102 0.0030 -0.0052 -0.0005 46. C 4 (px) -0.0027 -0.0044 0.0215 0.0064 -0.0065 0.0009 -0.0083 -0.0008 47. C 4 (py) -0.0025 -0.0120 0.0057 -0.0123 -0.0105 0.0019 -0.0044 -0.0005 48. C 4 (pz) -0.0013 -0.0245 -0.0168 0.0076 -0.0277 -0.0005 0.0059 0.0005 49. C 4 (px) -0.0160 0.0071 0.0200 0.0108 -0.0052 0.0027 -0.0080 -0.0016 50. C 4 (py) 0.0033 -0.0166 0.0021 -0.0061 -0.0081 0.0009 -0.0044 0.0005 51. C 4 (pz) 0.0032 -0.0197 -0.0087 0.0041 -0.0172 0.0005 -0.0004 -0.0005 52. C 4 (d5) 0.0011 -0.0063 -0.0022 0.0003 -0.0035 -0.0001 0.0026 -0.0002 53. C 4 (d2) 0.0023 0.0032 -0.0013 0.0012 0.0016 0.0003 -0.0011 -0.0001 54. C 4 (d3) 0.0038 0.0022 -0.0006 -0.0005 0.0021 -0.0001 -0.0009 0.0002 55. C 4 (d4) 0.0006 -0.0002 0.0006 -0.0048 0.0006 -0.0007 -0.0001 0.0005 56. C 4 (d1) -0.0012 0.0023 0.0028 0.0007 0.0007 0.0003 -0.0018 0.0001 57. O 5 (S) -0.0140 0.0032 -0.0096 -0.0143 0.0064 0.0041 -0.0028 -0.0025 58. O 5 (S) 0.0316 -0.0067 -0.0002 0.0278 -0.0113 -0.0093 0.0052 0.0042 59. O 5 (S) 0.0306 -0.0127 0.0120 0.0293 -0.0159 -0.0109 0.0090 0.0077 60. O 5 (px) 0.1129 -0.0029 -0.0294 -0.0398 0.0229 -0.0147 -0.0005 0.0080 61. O 5 (py) -0.0068 0.0553 -0.0221 0.0788 0.0083 0.0082 -0.0061 -0.0041 62. O 5 (pz) 0.0518 0.1337 0.0365 0.0016 0.0734 0.0039 -0.0562 0.0050 63. O 5 (px) 0.0672 -0.0035 -0.0017 -0.0308 0.0154 -0.0075 -0.0045 0.0059 64. O 5 (py) -0.0200 0.0391 -0.0111 0.0462 0.0067 0.0061 -0.0064 -0.0033 65. O 5 (pz) 0.0357 0.0734 0.0216 0.0001 0.0418 0.0033 -0.0393 0.0025 66. O 5 (d5) -0.0010 0.0026 0.0007 0.0013 0.0006 0.0004 -0.0007 0.0001 67. O 5 (d2) 0.0013 0.0088 0.0002 0.0002 0.0048 -0.0004 -0.0003 0.0005 68. O 5 (d3) -0.0010 -0.0044 -0.0014 0.0001 -0.0022 0.0000 0.0014 -0.0002 69. O 5 (d4) 0.0064 0.0007 -0.0015 0.0014 0.0010 -0.0002 -0.0002 -0.0001 70. O 5 (d1) 0.0036 0.0006 0.0012 0.0032 0.0001 0.0005 -0.0001 -0.0000 71. O 6 (S) -0.0334 0.0144 -0.0049 -0.0109 0.0048 0.0044 0.0059 0.0034 72. O 6 (S) 0.0692 -0.0293 0.0377 0.0443 -0.0194 -0.0083 -0.0108 -0.0067 73. O 6 (S) 0.0250 -0.0121 0.0407 0.0513 -0.0243 -0.0086 -0.0096 -0.0049 74. O 6 (px) -0.2391 0.1189 0.0865 -0.0416 0.0181 -0.0084 0.0063 0.0213 75. O 6 (py) -0.0660 0.1544 -0.0484 0.1649 0.0123 0.0014 0.0187 -0.0091 76. O 6 (pz) 0.1573 0.2790 0.0119 0.0107 0.1691 -0.0233 0.0378 0.0264 77. O 6 (px) -0.1178 0.0621 0.0553 -0.0261 0.0108 -0.0066 0.0034 0.0132 78. O 6 (py) -0.0357 0.0907 -0.0310 0.1009 0.0081 0.0004 0.0112 -0.0075 79. O 6 (pz) 0.0931 0.1688 0.0060 0.0067 0.1012 -0.0150 0.0268 0.0175 80. O 6 (d5) -0.0033 0.0107 0.0010 0.0024 0.0038 -0.0004 0.0009 0.0007 81. O 6 (d2) -0.0095 -0.0101 0.0004 -0.0013 -0.0066 0.0007 -0.0009 -0.0007 82. O 6 (d3) -0.0044 -0.0085 -0.0009 0.0010 -0.0056 0.0006 -0.0007 -0.0008 83. O 6 (d4) 0.0114 -0.0003 -0.0036 0.0050 0.0002 -0.0001 0.0002 -0.0005 84. O 6 (d1) 0.0089 -0.0098 -0.0008 -0.0042 -0.0016 0.0001 -0.0008 -0.0005 85. O 7 (S) -0.0043 -0.0021 0.0001 0.0105 -0.0026 0.0010 0.0005 -0.0001 86. O 7 (S) 0.0117 0.0032 -0.0004 -0.0148 0.0070 -0.0014 -0.0003 0.0003 87. O 7 (S) 0.0217 0.0135 -0.0012 -0.0258 0.0153 -0.0015 -0.0014 0.0012 88. O 7 (px) 0.0197 0.0000 -0.0032 0.0056 0.0103 -0.0034 -0.0031 0.0023 89. O 7 (py) 0.0748 -0.0357 -0.0247 0.0304 -0.0209 -0.0065 0.0008 0.0060 90. O 7 (pz) -0.0240 -0.0054 0.0717 0.0010 0.0012 -0.0025 -0.0032 0.0014 91. O 7 (px) 0.0151 0.0056 -0.0033 0.0006 0.0089 -0.0017 0.0005 0.0016 92. O 7 (py) 0.0653 -0.0244 -0.0171 0.0176 -0.0119 -0.0049 0.0012 0.0053 93. O 7 (pz) -0.0225 -0.0024 0.0491 -0.0011 0.0016 -0.0019 -0.0014 0.0011 94. O 7 (d5) 0.0010 0.0000 0.0013 -0.0003 0.0003 0.0002 -0.0001 -0.0002 95. O 7 (d2) 0.0029 -0.0008 -0.0007 -0.0000 -0.0001 0.0000 -0.0000 -0.0001 96. O 7 (d3) 0.0003 0.0000 0.0016 0.0005 -0.0000 -0.0000 -0.0001 -0.0001 97. O 7 (d4) 0.0025 -0.0008 0.0007 -0.0002 0.0002 0.0000 -0.0001 0.0001 98. O 7 (d1) -0.0033 0.0004 -0.0003 -0.0005 0.0002 -0.0001 0.0000 -0.0001 99. O 8 (S) -0.0008 0.0009 -0.0004 0.0018 0.0003 0.0002 0.0000 0.0001 100. O 8 (S) 0.0012 -0.0020 0.0025 -0.0029 -0.0025 -0.0005 0.0001 0.0001 101. O 8 (S) 0.0089 -0.0036 0.0030 -0.0015 -0.0046 -0.0013 0.0031 0.0008 102. O 8 (px) 0.0011 -0.0013 0.0010 0.0023 0.0068 -0.0005 -0.0024 0.0010 103. O 8 (py) -0.0129 -0.0080 0.0028 -0.0120 -0.0008 0.0008 0.0009 -0.0012 104. O 8 (pz) 0.0171 -0.0069 -0.0394 -0.0014 -0.0008 -0.0003 0.0003 -0.0000 105. O 8 (px) 0.0020 -0.0005 0.0018 0.0037 0.0042 -0.0005 -0.0020 0.0008 106. O 8 (py) -0.0110 -0.0039 0.0027 -0.0092 -0.0009 0.0006 0.0012 -0.0009 107. O 8 (pz) 0.0165 -0.0051 -0.0277 -0.0012 -0.0008 -0.0002 0.0006 -0.0000 108. O 8 (d5) 0.0003 -0.0000 -0.0004 0.0003 -0.0002 -0.0000 0.0000 0.0000 109. O 8 (d2) -0.0000 -0.0002 -0.0009 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 110. O 8 (d3) -0.0002 0.0000 -0.0008 -0.0001 0.0001 0.0000 -0.0000 -0.0000 111. O 8 (d4) 0.0004 -0.0005 -0.0002 0.0001 -0.0002 -0.0001 0.0000 0.0001 112. O 8 (d1) -0.0002 -0.0002 0.0001 -0.0003 0.0003 0.0000 -0.0000 -0.0000 113. C 9 (S) -0.0023 -0.0011 0.0006 0.0026 -0.0017 0.0001 0.0003 -0.0003 114. C 9 (S) 0.0070 0.0016 -0.0023 -0.0053 0.0044 -0.0006 -0.0009 0.0009 115. C 9 (S) 0.0060 0.0054 0.0052 -0.0023 0.0020 0.0003 -0.0048 -0.0000 116. C 9 (px) 0.0108 0.0037 0.0026 -0.0073 0.0053 0.0007 0.0009 0.0010 117. C 9 (py) 0.0007 -0.0031 0.0044 0.0018 -0.0039 -0.0002 0.0011 -0.0001 118. C 9 (pz) -0.0017 -0.0004 -0.0078 -0.0053 0.0017 -0.0006 0.0013 -0.0001 119. C 9 (px) -0.0012 0.0041 0.0002 0.0002 -0.0000 0.0004 0.0014 -0.0003 120. C 9 (py) 0.0042 -0.0027 -0.0025 0.0020 -0.0010 -0.0008 0.0027 0.0002 121. C 9 (pz) -0.0035 0.0014 -0.0000 -0.0019 0.0007 -0.0006 0.0016 0.0004 122. C 9 (d5) 0.0003 -0.0006 -0.0001 0.0001 -0.0007 -0.0001 0.0001 0.0001 123. C 9 (d2) 0.0004 -0.0008 -0.0002 0.0003 -0.0009 0.0001 0.0002 0.0001 124. C 9 (d3) 0.0002 0.0004 0.0006 -0.0006 0.0005 -0.0000 -0.0002 0.0000 125. C 9 (d4) 0.0008 -0.0004 0.0002 0.0002 -0.0003 0.0001 -0.0001 -0.0000 126. C 9 (d1) -0.0003 -0.0003 -0.0005 -0.0001 -0.0004 -0.0001 -0.0001 -0.0000 127. H10 (S) 0.0041 -0.0025 0.0043 0.0025 -0.0026 -0.0001 -0.0006 0.0006 128. H10 (S) -0.0059 -0.0041 0.0023 0.0032 -0.0056 -0.0004 0.0037 0.0003 129. H10 (px) 0.0001 -0.0004 0.0000 -0.0001 -0.0002 0.0000 0.0002 0.0000 130. H10 (py) -0.0001 0.0000 0.0002 0.0001 -0.0001 0.0000 0.0000 0.0000 131. H10 (pz) 0.0000 0.0001 0.0001 -0.0000 0.0001 -0.0000 0.0000 0.0000 132. H11 (S) -0.0065 -0.0001 -0.0074 0.0005 0.0008 -0.0004 -0.0012 -0.0006 133. H11 (S) -0.0054 -0.0007 -0.0056 0.0024 -0.0020 0.0001 0.0011 -0.0009 134. H11 (px) 0.0001 0.0002 -0.0003 -0.0005 0.0003 -0.0001 -0.0001 0.0001 135. H11 (py) -0.0003 -0.0000 -0.0002 0.0002 -0.0000 -0.0000 0.0000 -0.0000 136. H11 (pz) 0.0002 -0.0000 0.0000 -0.0002 0.0001 -0.0000 -0.0000 0.0000 137. H12 (S) 0.0027 0.0007 0.0005 -0.0021 0.0011 -0.0007 0.0002 0.0003 138. H12 (S) -0.0070 0.0059 0.0018 0.0023 0.0018 0.0005 -0.0013 -0.0005 139. H12 (px) -0.0000 0.0005 0.0001 0.0002 0.0002 0.0001 -0.0001 -0.0000 140. H12 (py) -0.0003 -0.0001 0.0004 0.0001 -0.0001 0.0001 -0.0000 -0.0000 141. H12 (pz) 0.0001 -0.0001 -0.0003 -0.0002 0.0001 -0.0000 0.0000 -0.0000 142. C13 (S) -0.0087 0.0029 0.0056 -0.0106 0.0006 0.0004 -0.0008 -0.0010 143. C13 (S) 0.0220 -0.0054 -0.0044 0.0184 -0.0006 -0.0019 0.0015 0.0020 144. C13 (S) 0.0250 -0.0107 0.0063 0.0105 -0.0050 -0.0010 -0.0028 0.0014 145. C13 (px) -0.0262 0.0168 0.0022 -0.0129 0.0013 0.0055 -0.0031 -0.0065 146. C13 (py) 0.0341 -0.0158 0.0089 0.0306 -0.0152 -0.0029 0.0011 0.0001 147. C13 (pz) -0.0098 -0.0129 -0.0213 -0.0143 -0.0056 -0.0020 0.0018 0.0009 148. C13 (px) -0.0121 0.0004 -0.0064 -0.0001 -0.0020 0.0027 -0.0004 -0.0039 149. C13 (py) 0.0152 -0.0189 0.0131 0.0043 -0.0107 -0.0011 -0.0023 0.0013 150. C13 (pz) -0.0077 -0.0111 -0.0130 -0.0024 -0.0075 -0.0002 -0.0005 -0.0011 151. C13 (d5) 0.0058 -0.0001 0.0005 0.0014 0.0001 0.0003 -0.0001 -0.0003 152. C13 (d2) -0.0055 0.0010 -0.0001 -0.0010 0.0002 -0.0002 -0.0000 0.0003 153. C13 (d3) 0.0024 0.0007 -0.0002 0.0013 0.0001 0.0000 0.0001 -0.0002 154. C13 (d4) 0.0064 -0.0026 -0.0003 0.0027 -0.0011 -0.0002 0.0000 0.0000 155. C13 (d1) 0.0078 -0.0020 0.0001 0.0009 -0.0005 0.0001 -0.0001 0.0000 156. H14 (S) 0.0276 0.0066 0.0157 0.0197 0.0035 0.0020 -0.0013 -0.0012 157. H14 (S) 0.0167 -0.0065 0.0038 0.0041 -0.0037 0.0024 -0.0029 -0.0023 158. H14 (px) -0.0018 0.0011 0.0003 -0.0006 0.0002 0.0001 -0.0000 -0.0001 159. H14 (py) 0.0015 -0.0012 0.0004 0.0008 -0.0008 -0.0001 -0.0001 -0.0000 160. H14 (pz) 0.0007 0.0002 0.0005 0.0011 0.0001 0.0000 -0.0001 0.0001 161. H15 (S) 0.0146 -0.0043 -0.0024 0.0117 -0.0077 -0.0003 -0.0001 -0.0019 162. H15 (S) 0.0033 0.0115 0.0049 -0.0008 0.0034 -0.0018 0.0017 0.0017 163. H15 (px) -0.0017 -0.0000 -0.0002 -0.0010 0.0001 0.0003 -0.0002 -0.0002 164. H15 (py) 0.0012 0.0000 0.0009 -0.0001 0.0003 -0.0002 0.0001 0.0003 165. H15 (pz) -0.0005 -0.0005 -0.0008 -0.0008 0.0000 -0.0000 0.0000 0.0001 166. H16 (S) -0.0437 0.0116 -0.0140 -0.0258 0.0107 0.0014 -0.0001 0.0005 167. H16 (S) -0.0471 0.0091 0.0004 -0.0182 0.0044 0.0011 -0.0009 -0.0001 168. H16 (px) 0.0004 0.0000 0.0000 -0.0001 -0.0002 0.0001 -0.0001 -0.0002 169. H16 (py) 0.0000 0.0001 -0.0010 -0.0001 0.0003 0.0000 0.0001 0.0000 170. H16 (pz) -0.0002 -0.0004 -0.0002 -0.0003 -0.0003 -0.0001 0.0001 0.0001 171. H17 (S) -0.0017 -0.0331 -0.0070 0.0124 -0.0321 0.0004 0.0093 -0.0001 172. H17 (S) -0.0014 -0.0148 -0.0043 0.0036 -0.0128 -0.0007 0.0086 0.0002 173. H17 (px) 0.0013 -0.0011 -0.0000 -0.0001 -0.0002 0.0000 -0.0001 -0.0001 174. H17 (py) 0.0002 -0.0001 -0.0001 -0.0004 -0.0001 0.0000 -0.0001 -0.0000 175. H17 (pz) 0.0002 0.0014 -0.0005 -0.0010 0.0016 -0.0001 -0.0000 -0.0000 176. H18 (S) 0.0578 -0.0045 -0.0085 0.0060 -0.0067 0.0099 -0.0014 -0.0153 177. H18 (S) 0.0434 -0.0226 -0.0084 0.0033 -0.0107 0.0046 -0.0013 -0.0055 178. H18 (px) 0.0010 0.0001 0.0002 0.0005 -0.0000 -0.0000 -0.0000 0.0000 179. H18 (py) -0.0073 0.0026 -0.0002 -0.0008 0.0004 0.0003 -0.0001 -0.0004 180. H18 (pz) 0.0017 -0.0029 0.0004 -0.0003 -0.0007 -0.0004 -0.0000 0.0010 AO 41 42 43 44 45 46 47 48 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0003 0.0012 0.0129 -0.0258 0.0032 -0.0126 0.0681 0.0279 2. C 1 (S) -0.0009 -0.0040 -0.0287 0.0542 0.0091 0.0300 -0.1545 -0.0703 3. C 1 (S) 0.0012 -0.0088 0.0160 0.0140 -0.0336 0.0330 -0.1380 -0.0377 4. C 1 (px) 0.0017 -0.0027 0.0068 -0.0118 -0.0128 0.0087 0.0383 0.0133 5. C 1 (py) -0.0021 -0.0047 -0.0542 0.1126 0.1328 0.0524 -0.2680 -0.1290 6. C 1 (pz) -0.0020 -0.0027 -0.0179 0.0356 0.0408 0.0210 -0.1070 -0.0010 7. C 1 (px) 0.0017 0.0021 -0.0085 0.0079 0.0269 -0.0060 -0.0084 -0.0030 8. C 1 (py) 0.0011 -0.0021 0.0128 -0.0003 -0.0684 0.0146 -0.0379 -0.0069 9. C 1 (pz) -0.0017 -0.0011 0.0006 0.0038 -0.0151 0.0034 -0.0239 0.0031 10. C 1 (d5) -0.0001 -0.0004 -0.0002 -0.0001 0.0048 0.0033 -0.0056 0.0099 11. C 1 (d2) -0.0007 0.0005 0.0012 -0.0018 -0.0045 0.0044 0.0027 0.0015 12. C 1 (d3) -0.0000 -0.0003 -0.0052 0.0088 0.0139 0.0061 -0.0114 0.0111 13. C 1 (d4) 0.0001 -0.0003 0.0107 -0.0168 -0.0464 -0.0079 0.0227 0.0132 14. C 1 (d1) -0.0003 0.0015 0.0029 -0.0053 -0.0037 0.0143 0.0013 0.0036 15. C 2 (S) 0.0107 0.0029 -0.0016 0.0042 -0.0035 0.0044 -0.0027 0.0011 16. C 2 (S) -0.0168 -0.0053 0.0042 -0.0141 0.0043 -0.0160 0.0105 -0.0042 17. C 2 (S) -0.0464 -0.0037 -0.0035 0.0043 -0.0037 0.0129 0.0107 -0.0022 18. C 2 (px) 0.0079 -0.0143 -0.0044 0.0160 -0.0129 0.0133 -0.0111 0.0024 19. C 2 (py) -0.0227 -0.0013 0.0027 -0.0105 -0.0107 -0.0111 -0.0132 -0.0018 20. C 2 (pz) 0.0132 0.0036 0.0011 -0.0042 -0.0022 -0.0024 0.0018 -0.0215 21. C 2 (px) 0.0025 -0.0048 0.0014 -0.0080 -0.0225 -0.0018 -0.0067 -0.0167 22. C 2 (py) -0.0199 0.0002 -0.0039 0.0062 0.0010 0.0052 -0.0049 0.0217 23. C 2 (pz) 0.0156 0.0013 0.0027 -0.0034 0.0010 -0.0090 0.0028 -0.0023 24. C 2 (d5) 0.0005 -0.0002 -0.0002 0.0002 0.0006 -0.0007 0.0003 0.0014 25. C 2 (d2) -0.0001 0.0003 0.0006 -0.0013 -0.0004 -0.0020 0.0010 0.0010 26. C 2 (d3) -0.0003 0.0002 -0.0001 0.0004 0.0038 0.0005 -0.0021 -0.0007 27. C 2 (d4) -0.0001 -0.0002 0.0012 -0.0016 -0.0081 -0.0000 0.0047 0.0021 28. C 2 (d1) -0.0006 0.0014 0.0004 -0.0001 0.0026 0.0010 0.0019 -0.0004 29. C 3 (S) -0.0010 -0.0013 -0.0029 0.0028 0.0062 0.0136 0.0054 -0.0020 30. C 3 (S) 0.0025 0.0056 0.0036 -0.0072 -0.0031 -0.0381 -0.0106 0.0025 31. C 3 (S) 0.0067 -0.0020 0.0215 -0.0360 -0.0110 -0.0741 -0.0202 -0.0057 32. C 3 (px) -0.0150 0.0230 -0.0098 0.0260 0.0225 0.0644 0.0232 -0.0189 33. C 3 (py) 0.0089 0.0112 0.0001 0.0096 -0.0057 -0.0027 -0.0025 -0.0013 34. C 3 (pz) -0.0075 -0.0005 0.0005 -0.0068 0.0153 -0.0044 -0.0120 -0.0245 35. C 3 (px) 0.0086 0.0029 -0.0133 0.0151 0.0163 0.0215 0.0057 -0.0168 36. C 3 (py) -0.0165 -0.0003 -0.0084 0.0122 0.0023 0.0064 -0.0123 0.0076 37. C 3 (pz) 0.0010 0.0022 0.0040 -0.0060 0.0102 -0.0065 -0.0105 -0.0277 38. C 3 (d5) -0.0022 -0.0003 -0.0018 0.0026 0.0030 0.0009 0.0019 -0.0005 39. C 3 (d2) -0.0005 0.0002 0.0010 -0.0034 -0.0052 -0.0083 -0.0044 0.0059 40. C 3 (d3) 0.0031 -0.0007 -0.0000 -0.0003 -0.0005 -0.0008 -0.0005 0.0005 41. C 3 (d4) 0.0127 -0.0016 0.0013 -0.0021 -0.0042 0.0019 -0.0016 0.0018 42. C 3 (d1) -0.0016 0.0074 -0.0031 0.0072 0.0064 0.0174 0.0127 -0.0086 43. C 4 (S) 0.0013 -0.0031 2.0581 -0.0881 -0.1780 0.0133 0.0071 -0.0016 44. C 4 (S) -0.0021 0.0072 -0.0881 0.3194 0.2495 -0.0289 -0.0060 0.0046 45. C 4 (S) -0.0042 0.0064 -0.1780 0.2495 0.3423 -0.0505 -0.0853 -0.0723 46. C 4 (px) 0.0019 0.0174 0.0133 -0.0289 -0.0505 0.3842 -0.0545 0.0378 47. C 4 (py) -0.0016 0.0127 0.0071 -0.0060 -0.0853 -0.0545 0.3807 0.0282 48. C 4 (pz) 0.0018 -0.0086 -0.0016 0.0046 -0.0723 0.0378 0.0282 0.4109 49. C 4 (px) -0.0013 0.0050 0.0053 -0.0143 -0.0177 0.1800 -0.0407 0.0273 50. C 4 (py) -0.0004 0.0011 0.0210 -0.0210 -0.0851 -0.0407 0.1546 0.0203 51. C 4 (pz) 0.0015 -0.0051 0.0172 -0.0172 -0.0803 0.0237 0.0345 0.1700 52. C 4 (d5) -0.0004 0.0002 0.0047 -0.0055 -0.0062 -0.0022 -0.0011 0.0187 53. C 4 (d2) -0.0008 -0.0019 0.0010 -0.0017 0.0017 -0.0160 -0.0025 0.0115 54. C 4 (d3) 0.0005 -0.0011 0.0006 -0.0016 0.0008 -0.0041 -0.0150 -0.0007 55. C 4 (d4) 0.0025 0.0012 -0.0004 0.0013 0.0032 -0.0021 0.0163 0.0001 56. C 4 (d1) 0.0003 0.0010 -0.0002 0.0010 -0.0040 0.0205 0.0147 -0.0024 57. O 5 (S) -0.0111 0.0099 0.0042 -0.0071 0.0460 -0.0262 -0.0202 0.0132 58. O 5 (S) 0.0220 -0.0198 -0.0051 0.0036 -0.0692 0.0560 0.0432 -0.0307 59. O 5 (S) 0.0302 -0.0235 0.0060 -0.0202 -0.1102 0.0570 0.0400 -0.0120 60. O 5 (px) 0.0376 -0.0266 0.0366 -0.0777 -0.0323 -0.1566 -0.1351 0.0852 61. O 5 (py) -0.0315 -0.0398 0.0405 -0.0897 -0.0556 -0.1689 -0.1451 0.0887 62. O 5 (pz) 0.0040 -0.0080 -0.0229 0.0539 0.0539 0.0951 0.0843 -0.0569 63. O 5 (px) 0.0245 -0.0109 0.0072 -0.0192 0.0082 -0.0728 -0.0575 0.0248 64. O 5 (py) -0.0203 -0.0267 0.0237 -0.0529 -0.0214 -0.0944 -0.1107 0.0456 65. O 5 (pz) 0.0027 -0.0073 -0.0165 0.0349 0.0395 0.0477 0.0475 -0.0465 66. O 5 (d5) -0.0006 -0.0006 0.0015 -0.0021 -0.0021 0.0009 -0.0004 0.0067 67. O 5 (d2) 0.0002 -0.0005 0.0023 -0.0035 -0.0000 -0.0022 -0.0046 -0.0037 68. O 5 (d3) -0.0003 -0.0004 0.0031 -0.0051 -0.0031 -0.0078 -0.0042 -0.0010 69. O 5 (d4) -0.0002 -0.0012 0.0007 -0.0016 -0.0022 -0.0111 0.0019 0.0019 70. O 5 (d1) -0.0011 0.0008 -0.0036 0.0058 0.0043 0.0047 0.0022 -0.0046 71. O 6 (S) -0.0022 -0.0150 0.0007 -0.0032 0.0019 -0.0058 -0.0038 0.0020 72. O 6 (S) 0.0036 0.0272 -0.0028 0.0045 0.0005 0.0105 0.0072 -0.0040 73. O 6 (S) 0.0074 0.0245 0.0038 -0.0036 -0.0054 0.0095 0.0095 0.0008 74. O 6 (px) 0.0547 -0.0222 0.0101 -0.0360 -0.0164 -0.0563 -0.0412 0.0277 75. O 6 (py) -0.0599 0.0033 -0.0017 0.0002 -0.0022 0.0039 0.0073 -0.0038 76. O 6 (pz) 0.0103 0.0189 0.0015 -0.0040 -0.0111 -0.0025 0.0017 0.0138 77. O 6 (px) 0.0367 -0.0117 0.0082 -0.0253 -0.0133 -0.0429 -0.0307 0.0223 78. O 6 (py) -0.0404 0.0065 -0.0020 0.0022 -0.0001 0.0080 0.0099 -0.0063 79. O 6 (pz) 0.0078 0.0113 0.0015 -0.0037 -0.0119 -0.0027 0.0036 0.0185 80. O 6 (d5) 0.0000 -0.0001 0.0002 -0.0007 -0.0002 -0.0006 -0.0004 0.0001 81. O 6 (d2) 0.0003 -0.0009 0.0002 -0.0004 -0.0002 -0.0005 -0.0003 0.0003 82. O 6 (d3) -0.0004 -0.0006 0.0000 -0.0000 -0.0001 0.0001 0.0002 -0.0002 83. O 6 (d4) -0.0018 0.0006 -0.0002 0.0010 0.0001 0.0012 0.0011 -0.0007 84. O 6 (d1) 0.0003 0.0009 -0.0003 0.0011 0.0003 0.0011 0.0010 -0.0002 85. O 7 (S) 0.0006 -0.0007 -0.0023 0.0058 -0.0072 0.0058 -0.0099 -0.0030 86. O 7 (S) -0.0007 0.0013 0.0053 -0.0107 0.0055 -0.0129 0.0240 0.0098 87. O 7 (S) 0.0035 0.0013 0.0087 -0.0210 -0.0131 -0.0239 0.0470 0.0116 88. O 7 (px) -0.0029 0.0059 -0.0159 0.0282 0.1415 0.0244 -0.0816 -0.0254 89. O 7 (py) -0.0023 0.0051 0.0164 -0.0338 -0.1122 -0.0239 0.0752 0.0306 90. O 7 (pz) -0.0034 0.0045 0.0054 -0.0109 -0.0316 -0.0127 0.0241 -0.0136 91. O 7 (px) 0.0007 0.0027 -0.0126 0.0209 0.0975 0.0154 -0.0656 -0.0168 92. O 7 (py) 0.0022 0.0032 0.0099 -0.0258 -0.0745 -0.0253 0.0634 0.0190 93. O 7 (pz) -0.0026 0.0025 0.0040 -0.0095 -0.0230 -0.0118 0.0196 -0.0126 94. O 7 (d5) 0.0003 0.0001 -0.0000 0.0001 0.0011 -0.0004 -0.0006 -0.0003 95. O 7 (d2) 0.0002 0.0001 0.0001 -0.0003 0.0014 -0.0004 0.0013 -0.0003 96. O 7 (d3) -0.0002 0.0002 0.0002 -0.0006 -0.0010 -0.0005 0.0005 -0.0002 97. O 7 (d4) 0.0005 -0.0004 0.0001 0.0000 0.0000 0.0004 0.0004 0.0009 98. O 7 (d1) -0.0004 0.0002 0.0007 -0.0012 0.0026 -0.0011 0.0023 0.0016 99. O 8 (S) -0.0001 -0.0008 -0.0023 0.0051 0.0005 -0.0026 -0.0093 -0.0047 100. O 8 (S) 0.0000 0.0014 0.0050 -0.0108 0.0034 0.0050 0.0232 0.0122 101. O 8 (S) 0.0007 0.0028 0.0018 -0.0076 0.0061 0.0057 0.0278 0.0125 102. O 8 (px) -0.0013 0.0032 -0.0078 0.0048 0.1210 -0.0016 -0.0128 -0.0066 103. O 8 (py) 0.0005 0.0024 0.0271 -0.0490 -0.2626 -0.0002 0.0956 0.0613 104. O 8 (pz) 0.0028 0.0033 0.0107 -0.0221 -0.0734 -0.0148 0.0369 -0.0123 105. O 8 (px) -0.0012 0.0015 -0.0073 0.0100 0.0907 -0.0017 -0.0232 -0.0114 106. O 8 (py) 0.0004 0.0020 0.0167 -0.0344 -0.1727 0.0004 0.0749 0.0456 107. O 8 (pz) 0.0027 0.0027 0.0077 -0.0162 -0.0487 -0.0106 0.0313 -0.0128 108. O 8 (d5) 0.0000 -0.0000 -0.0004 0.0006 0.0013 0.0004 -0.0013 -0.0003 109. O 8 (d2) 0.0000 0.0001 0.0002 -0.0006 -0.0012 -0.0004 0.0007 0.0006 110. O 8 (d3) 0.0000 0.0001 0.0000 -0.0002 -0.0031 -0.0001 -0.0003 0.0001 111. O 8 (d4) -0.0000 0.0001 0.0008 -0.0011 0.0048 -0.0012 0.0029 0.0010 112. O 8 (d1) 0.0000 0.0001 0.0002 -0.0010 -0.0042 -0.0002 0.0017 0.0007 113. C 9 (S) -0.0006 0.0004 0.0125 -0.0188 -0.0317 0.0533 -0.0232 0.0188 114. C 9 (S) 0.0019 -0.0012 -0.0246 0.0357 0.0772 -0.1119 0.0491 -0.0469 115. C 9 (S) 0.0034 -0.0011 0.0032 0.0094 0.0239 -0.0440 0.0462 -0.0136 116. C 9 (px) -0.0004 -0.0043 -0.0617 0.1425 0.1075 -0.2573 0.1262 -0.0882 117. C 9 (py) 0.0005 0.0006 0.0234 -0.0505 -0.0587 0.1158 -0.0239 0.0313 118. C 9 (pz) 0.0001 0.0009 -0.0144 0.0353 0.0173 -0.0799 0.0266 -0.0142 119. C 9 (px) -0.0006 -0.0032 -0.0108 0.0388 0.0082 -0.0947 0.0537 -0.0137 120. C 9 (py) -0.0002 0.0010 0.0028 -0.0124 0.0017 0.0431 -0.0308 0.0059 121. C 9 (pz) 0.0006 0.0020 -0.0099 0.0218 0.0200 -0.0235 0.0068 -0.0080 122. C 9 (d5) 0.0002 -0.0001 0.0024 -0.0040 -0.0039 0.0054 0.0003 0.0111 123. C 9 (d2) -0.0000 -0.0003 -0.0043 0.0077 0.0033 -0.0066 0.0066 0.0114 124. C 9 (d3) 0.0002 0.0003 0.0013 -0.0022 -0.0022 0.0045 0.0004 -0.0050 125. C 9 (d4) -0.0002 0.0005 -0.0049 0.0083 0.0064 -0.0063 0.0106 -0.0016 126. C 9 (d1) -0.0000 0.0005 0.0053 -0.0094 -0.0089 0.0095 0.0039 0.0059 127. H10 (S) 0.0015 -0.0012 0.0049 -0.0248 0.0064 0.0400 -0.0055 0.0278 128. H10 (S) 0.0000 0.0000 0.0042 -0.0118 -0.0161 0.0322 -0.0032 0.0532 129. H10 (px) -0.0001 -0.0001 -0.0009 0.0031 0.0025 -0.0068 0.0039 -0.0019 130. H10 (py) 0.0000 0.0000 0.0002 -0.0008 -0.0010 0.0033 -0.0008 0.0002 131. H10 (pz) 0.0001 -0.0001 0.0001 -0.0013 0.0020 -0.0011 0.0002 -0.0018 132. H11 (S) -0.0004 0.0033 0.0109 -0.0375 -0.0015 0.0298 -0.0221 0.0049 133. H11 (S) -0.0016 0.0022 0.0123 -0.0267 -0.0329 0.0310 -0.0015 0.0089 134. H11 (px) 0.0002 -0.0000 -0.0011 0.0019 0.0028 -0.0069 0.0032 -0.0022 135. H11 (py) -0.0000 0.0000 0.0005 -0.0020 0.0011 0.0027 -0.0029 0.0010 136. H11 (pz) 0.0000 -0.0000 -0.0000 0.0011 -0.0000 -0.0020 0.0010 -0.0017 137. H12 (S) 0.0017 -0.0003 0.0083 -0.0275 -0.0124 0.0399 -0.0196 -0.0064 138. H12 (S) -0.0009 -0.0023 0.0071 -0.0171 -0.0147 0.0288 -0.0342 -0.0096 139. H12 (px) -0.0002 -0.0003 -0.0019 0.0038 0.0033 -0.0069 0.0029 -0.0033 140. H12 (py) -0.0001 0.0000 0.0005 0.0001 -0.0020 0.0025 -0.0013 0.0001 141. H12 (pz) -0.0000 0.0000 -0.0000 0.0008 -0.0002 -0.0029 0.0000 -0.0014 142. C13 (S) 0.0005 0.0017 0.0001 -0.0012 0.0071 -0.0014 -0.0023 -0.0015 143. C13 (S) -0.0016 -0.0028 -0.0007 0.0009 -0.0138 0.0025 0.0079 0.0009 144. C13 (S) 0.0026 -0.0015 -0.0006 0.0096 -0.0061 0.0054 0.0161 0.0247 145. C13 (px) -0.0030 0.0110 0.0005 -0.0057 0.0167 -0.0050 -0.0064 -0.0074 146. C13 (py) -0.0023 -0.0054 -0.0023 0.0062 0.0077 0.0069 0.0008 -0.0004 147. C13 (pz) 0.0013 -0.0029 -0.0008 0.0029 -0.0024 0.0022 -0.0002 0.0056 148. C13 (px) -0.0075 0.0051 0.0010 -0.0066 -0.0013 -0.0031 0.0060 -0.0139 149. C13 (py) 0.0054 -0.0043 0.0022 -0.0004 0.0016 -0.0028 -0.0022 0.0046 150. C13 (pz) -0.0020 -0.0007 -0.0012 0.0039 -0.0002 0.0041 0.0056 0.0030 151. C13 (d5) 0.0001 0.0004 -0.0001 -0.0001 -0.0004 0.0002 0.0009 -0.0011 152. C13 (d2) -0.0004 0.0001 0.0001 -0.0003 0.0001 -0.0002 -0.0008 0.0004 153. C13 (d3) -0.0001 -0.0001 -0.0002 0.0004 0.0011 0.0004 -0.0003 -0.0005 154. C13 (d4) -0.0003 -0.0001 -0.0002 0.0008 0.0011 0.0010 0.0011 0.0003 155. C13 (d1) 0.0004 0.0007 -0.0003 0.0005 0.0010 0.0010 0.0003 -0.0009 156. H14 (S) -0.0008 0.0024 0.0008 -0.0030 -0.0048 -0.0016 0.0055 -0.0061 157. H14 (S) 0.0021 0.0005 0.0001 -0.0005 0.0044 -0.0012 -0.0017 -0.0058 158. H14 (px) -0.0001 0.0003 0.0000 -0.0002 0.0002 -0.0001 -0.0002 -0.0001 159. H14 (py) 0.0001 -0.0002 -0.0002 0.0003 0.0004 0.0002 0.0001 -0.0001 160. H14 (pz) -0.0000 -0.0001 0.0001 -0.0002 -0.0004 -0.0001 -0.0001 -0.0001 161. H15 (S) -0.0024 0.0023 -0.0023 0.0026 0.0130 0.0035 -0.0033 -0.0025 162. H15 (S) 0.0050 0.0012 -0.0004 -0.0005 0.0112 -0.0023 -0.0114 0.0032 163. H15 (px) -0.0003 0.0002 -0.0001 0.0001 0.0009 0.0002 -0.0002 -0.0004 164. H15 (py) 0.0005 -0.0002 0.0001 -0.0000 -0.0004 -0.0002 0.0003 0.0002 165. H15 (pz) -0.0001 -0.0001 0.0001 0.0000 -0.0004 0.0001 0.0003 0.0002 166. H16 (S) 0.0007 0.0024 0.0021 -0.0057 -0.0140 -0.0061 0.0007 0.0039 167. H16 (S) 0.0007 -0.0004 0.0013 -0.0029 0.0012 -0.0040 -0.0115 0.0014 168. H16 (px) -0.0000 0.0003 0.0002 -0.0004 -0.0001 -0.0002 0.0002 0.0001 169. H16 (py) -0.0001 0.0001 -0.0001 0.0001 -0.0005 0.0002 0.0001 0.0001 170. H16 (pz) 0.0001 -0.0002 -0.0001 0.0002 0.0001 0.0000 -0.0001 0.0003 171. H17 (S) 0.0004 -0.0001 -0.0712 0.1463 0.0489 0.0495 0.0182 0.3577 172. H17 (S) 0.0007 0.0007 -0.0027 0.0117 -0.0157 0.0222 0.0110 0.1334 173. H17 (px) -0.0000 0.0005 0.0016 -0.0026 -0.0021 0.0075 -0.0017 -0.0016 174. H17 (py) -0.0001 0.0004 -0.0003 0.0000 -0.0024 -0.0022 0.0102 -0.0006 175. H17 (pz) -0.0001 -0.0001 0.0118 -0.0175 -0.0110 -0.0031 -0.0001 -0.0165 176. H18 (S) 0.0028 0.0012 0.0026 -0.0102 0.0037 -0.0074 0.0040 -0.0150 177. H18 (S) 0.0029 0.0009 -0.0020 0.0003 0.0022 -0.0009 0.0020 0.0010 178. H18 (px) 0.0002 -0.0003 0.0002 0.0004 0.0000 0.0004 -0.0004 -0.0009 179. H18 (py) -0.0008 -0.0000 -0.0003 -0.0001 0.0000 -0.0002 -0.0003 -0.0004 180. H18 (pz) 0.0006 0.0000 -0.0002 0.0010 -0.0004 0.0012 -0.0008 0.0015 AO 49 50 51 52 53 54 55 56 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0081 0.0111 0.0068 0.0039 0.0009 -0.0053 0.0075 0.0027 2. C 1 (S) 0.0093 -0.0280 -0.0232 -0.0072 -0.0011 0.0099 -0.0138 -0.0046 3. C 1 (S) 0.0117 -0.0213 -0.0033 -0.0044 -0.0023 0.0069 -0.0147 -0.0059 4. C 1 (px) 0.0327 0.0118 0.0072 0.0006 -0.0029 -0.0019 0.0054 -0.0100 5. C 1 (py) 0.0510 -0.1081 -0.0588 -0.0066 -0.0041 0.0132 -0.0114 -0.0100 6. C 1 (pz) 0.0091 -0.0454 -0.0085 -0.0086 0.0012 -0.0065 -0.0081 -0.0041 7. C 1 (px) -0.0150 -0.0128 -0.0122 0.0029 -0.0028 -0.0011 0.0009 -0.0029 8. C 1 (py) 0.0038 0.0170 0.0166 -0.0009 -0.0015 0.0052 -0.0057 -0.0015 9. C 1 (pz) -0.0066 0.0009 0.0032 -0.0045 0.0010 -0.0038 -0.0049 -0.0007 10. C 1 (d5) 0.0030 -0.0034 0.0022 0.0010 0.0005 0.0004 -0.0000 -0.0000 11. C 1 (d2) 0.0072 0.0034 0.0009 0.0002 0.0001 0.0003 -0.0002 0.0005 12. C 1 (d3) 0.0045 -0.0071 0.0015 0.0009 0.0003 0.0008 -0.0002 -0.0000 13. C 1 (d4) -0.0025 0.0199 0.0156 0.0005 0.0001 0.0003 -0.0001 -0.0006 14. C 1 (d1) 0.0048 -0.0002 0.0013 -0.0002 -0.0003 -0.0002 -0.0002 0.0014 15. C 2 (S) -0.0014 0.0039 0.0027 -0.0002 -0.0006 0.0001 0.0012 0.0004 16. C 2 (S) 0.0080 -0.0062 -0.0034 0.0002 0.0013 -0.0004 -0.0016 -0.0001 17. C 2 (S) 0.0225 -0.0010 0.0010 0.0005 0.0004 -0.0038 -0.0081 0.0026 18. C 2 (px) -0.0018 0.0052 0.0090 0.0007 -0.0020 0.0005 0.0000 -0.0010 19. C 2 (py) -0.0067 -0.0049 -0.0028 -0.0003 0.0010 -0.0021 -0.0047 -0.0019 20. C 2 (pz) 0.0168 -0.0217 -0.0023 0.0014 -0.0010 0.0007 0.0021 -0.0004 21. C 2 (px) -0.0169 0.0030 -0.0030 0.0018 -0.0027 -0.0001 -0.0020 -0.0008 22. C 2 (py) 0.0030 -0.0053 0.0069 0.0010 0.0005 -0.0025 -0.0042 -0.0006 23. C 2 (pz) 0.0030 -0.0069 0.0000 0.0010 -0.0005 0.0010 0.0030 -0.0012 24. C 2 (d5) -0.0018 -0.0010 0.0010 0.0005 -0.0000 0.0000 0.0000 0.0000 25. C 2 (d2) -0.0027 0.0005 0.0005 0.0000 0.0001 0.0002 0.0001 -0.0001 26. C 2 (d3) -0.0001 -0.0025 -0.0010 -0.0000 0.0002 0.0003 -0.0001 0.0003 27. C 2 (d4) 0.0020 0.0042 0.0030 0.0000 -0.0001 0.0001 0.0002 -0.0005 28. C 2 (d1) 0.0008 0.0006 -0.0012 0.0000 0.0001 -0.0003 -0.0005 0.0005 29. C 3 (S) 0.0250 -0.0034 0.0022 -0.0001 -0.0013 -0.0009 -0.0012 0.0023 30. C 3 (S) -0.0404 0.0021 -0.0037 -0.0005 0.0032 0.0026 0.0043 -0.0053 31. C 3 (S) -0.0475 -0.0043 -0.0073 0.0008 0.0037 0.0031 0.0026 -0.0066 32. C 3 (px) 0.0170 0.0176 -0.0148 0.0020 -0.0030 -0.0072 -0.0147 0.0080 33. C 3 (py) -0.0160 0.0033 0.0032 0.0011 0.0023 0.0038 0.0006 -0.0012 34. C 3 (pz) 0.0071 -0.0166 -0.0197 -0.0063 0.0032 0.0022 -0.0002 0.0023 35. C 3 (px) 0.0200 0.0021 -0.0087 -0.0022 -0.0013 -0.0006 0.0006 0.0028 36. C 3 (py) 0.0108 -0.0061 0.0041 0.0003 0.0012 -0.0005 -0.0048 0.0007 37. C 3 (pz) -0.0052 -0.0081 -0.0172 -0.0035 0.0016 0.0021 0.0006 0.0007 38. C 3 (d5) 0.0027 0.0009 0.0005 -0.0001 0.0003 -0.0001 -0.0007 0.0003 39. C 3 (d2) -0.0080 -0.0044 -0.0004 0.0026 -0.0011 -0.0009 -0.0001 -0.0018 40. C 3 (d3) -0.0016 0.0005 -0.0005 -0.0002 -0.0001 0.0002 0.0005 0.0001 41. C 3 (d4) -0.0013 -0.0004 0.0015 -0.0004 -0.0008 0.0005 0.0025 0.0003 42. C 3 (d1) 0.0050 0.0011 -0.0051 0.0002 -0.0019 -0.0011 0.0012 0.0010 43. C 4 (S) 0.0053 0.0210 0.0172 0.0047 0.0010 0.0006 -0.0004 -0.0002 44. C 4 (S) -0.0143 -0.0210 -0.0172 -0.0055 -0.0017 -0.0016 0.0013 0.0010 45. C 4 (S) -0.0177 -0.0851 -0.0803 -0.0062 0.0017 0.0008 0.0032 -0.0040 46. C 4 (px) 0.1800 -0.0407 0.0237 -0.0022 -0.0160 -0.0041 -0.0021 0.0205 47. C 4 (py) -0.0407 0.1546 0.0345 -0.0011 -0.0025 -0.0150 0.0163 0.0147 48. C 4 (pz) 0.0273 0.0203 0.1700 0.0187 0.0115 -0.0007 0.0001 -0.0024 49. C 4 (px) 0.1085 -0.0255 0.0161 -0.0009 -0.0044 0.0001 -0.0025 0.0086 50. C 4 (py) -0.0255 0.0872 0.0292 -0.0016 0.0014 -0.0039 0.0030 0.0038 51. C 4 (pz) 0.0161 0.0292 0.0842 0.0060 0.0038 0.0004 -0.0004 0.0011 52. C 4 (d5) -0.0009 -0.0016 0.0060 0.0030 0.0005 -0.0004 -0.0002 -0.0009 53. C 4 (d2) -0.0044 0.0014 0.0038 0.0005 0.0029 0.0006 -0.0005 -0.0010 54. C 4 (d3) 0.0001 -0.0039 0.0004 -0.0004 0.0006 0.0019 -0.0003 -0.0010 55. C 4 (d4) -0.0025 0.0030 -0.0004 -0.0002 -0.0005 -0.0003 0.0035 0.0007 56. C 4 (d1) 0.0086 0.0038 0.0011 -0.0009 -0.0010 -0.0010 0.0007 0.0041 57. O 5 (S) 0.0051 -0.0073 -0.0072 0.0023 0.0047 0.0048 0.0011 -0.0080 58. O 5 (S) 0.0019 0.0161 0.0050 -0.0050 -0.0100 -0.0095 -0.0021 0.0175 59. O 5 (S) -0.0016 0.0213 0.0171 -0.0035 -0.0119 -0.0114 -0.0045 0.0199 60. O 5 (px) -0.0622 -0.0389 0.0334 0.0026 0.0158 0.0188 0.0121 -0.0227 61. O 5 (py) -0.0443 -0.0091 0.0407 0.0026 0.0246 0.0075 -0.0342 -0.0087 62. O 5 (pz) 0.0856 0.0552 0.0058 -0.0329 0.0126 0.0115 0.0055 0.0228 63. O 5 (px) -0.0248 -0.0161 0.0078 -0.0009 0.0079 0.0101 0.0083 -0.0106 64. O 5 (py) -0.0193 -0.0148 0.0197 0.0003 0.0158 0.0053 -0.0231 -0.0043 65. O 5 (pz) 0.0504 0.0360 0.0010 -0.0226 0.0095 0.0087 0.0033 0.0141 66. O 5 (d5) 0.0018 0.0010 0.0032 -0.0000 0.0007 0.0002 -0.0006 0.0003 67. O 5 (d2) -0.0002 -0.0016 -0.0017 -0.0005 0.0005 0.0006 0.0000 -0.0002 68. O 5 (d3) -0.0044 -0.0013 -0.0010 0.0008 -0.0000 -0.0001 -0.0005 -0.0009 69. O 5 (d4) -0.0050 0.0024 0.0012 -0.0000 0.0009 0.0002 -0.0003 -0.0004 70. O 5 (d1) 0.0019 0.0004 -0.0020 -0.0002 -0.0004 -0.0005 -0.0007 0.0008 71. O 6 (S) -0.0000 -0.0022 -0.0000 -0.0000 0.0003 0.0002 -0.0003 -0.0003 72. O 6 (S) 0.0083 0.0027 -0.0004 -0.0003 -0.0007 -0.0004 0.0007 0.0008 73. O 6 (S) 0.0122 -0.0002 0.0034 -0.0011 -0.0012 0.0002 0.0038 0.0007 74. O 6 (px) 0.0000 -0.0170 0.0084 -0.0016 0.0007 0.0028 0.0064 -0.0019 75. O 6 (py) 0.0184 -0.0208 -0.0030 0.0016 -0.0010 -0.0018 0.0002 -0.0031 76. O 6 (pz) -0.0364 -0.0148 -0.0186 0.0082 -0.0051 -0.0039 0.0020 -0.0033 77. O 6 (px) -0.0059 -0.0105 0.0069 -0.0001 0.0011 0.0020 0.0032 -0.0019 78. O 6 (py) 0.0109 -0.0113 -0.0043 0.0014 -0.0012 -0.0018 -0.0001 -0.0018 79. O 6 (pz) -0.0252 -0.0094 -0.0083 0.0067 -0.0041 -0.0031 0.0019 -0.0028 80. O 6 (d5) 0.0002 -0.0009 -0.0003 -0.0000 -0.0000 0.0000 0.0002 -0.0000 81. O 6 (d2) 0.0009 0.0002 0.0008 -0.0001 0.0000 0.0000 0.0000 0.0000 82. O 6 (d3) 0.0010 0.0002 0.0006 -0.0001 0.0000 0.0001 0.0001 -0.0000 83. O 6 (d4) 0.0000 -0.0001 -0.0001 0.0000 -0.0000 0.0000 0.0002 -0.0001 84. O 6 (d1) -0.0010 0.0013 0.0000 0.0001 -0.0000 -0.0001 -0.0002 0.0001 85. O 7 (S) -0.0037 0.0047 -0.0001 0.0000 0.0006 -0.0002 0.0007 0.0015 86. O 7 (S) -0.0077 -0.0015 0.0032 0.0003 -0.0006 -0.0001 -0.0011 -0.0015 87. O 7 (S) -0.0164 0.0076 0.0101 0.0002 0.0002 -0.0001 0.0003 0.0007 88. O 7 (px) -0.0039 -0.0724 -0.0412 0.0003 0.0018 0.0013 -0.0015 0.0082 89. O 7 (py) -0.0071 0.0676 0.0363 -0.0006 0.0014 0.0033 0.0017 -0.0042 90. O 7 (pz) 0.0385 0.0321 -0.0079 -0.0049 0.0006 -0.0049 -0.0012 -0.0007 91. O 7 (px) -0.0044 -0.0546 -0.0292 0.0009 0.0000 0.0008 -0.0015 0.0027 92. O 7 (py) -0.0114 0.0479 0.0232 -0.0002 0.0009 0.0017 0.0028 -0.0028 93. O 7 (pz) 0.0247 0.0236 -0.0068 -0.0027 -0.0000 -0.0031 -0.0004 -0.0007 94. O 7 (d5) 0.0004 -0.0009 -0.0004 0.0000 0.0000 -0.0002 0.0000 0.0002 95. O 7 (d2) -0.0004 -0.0005 -0.0003 0.0003 -0.0000 0.0002 0.0002 0.0002 96. O 7 (d3) 0.0014 0.0006 -0.0001 -0.0002 0.0001 -0.0001 -0.0001 -0.0001 97. O 7 (d4) 0.0001 0.0002 0.0003 -0.0000 0.0000 -0.0001 -0.0000 0.0001 98. O 7 (d1) -0.0014 -0.0006 -0.0003 0.0002 0.0002 -0.0003 0.0001 0.0005 99. O 8 (S) -0.0076 0.0031 -0.0023 -0.0003 0.0000 -0.0004 0.0014 -0.0019 100. O 8 (S) 0.0267 -0.0071 0.0058 0.0005 -0.0003 0.0003 -0.0015 0.0020 101. O 8 (S) 0.0339 -0.0103 0.0061 0.0013 -0.0024 -0.0006 -0.0001 -0.0011 102. O 8 (px) -0.0321 -0.0281 -0.0466 0.0020 0.0033 0.0001 0.0010 0.0066 103. O 8 (py) -0.0223 0.1181 0.0868 0.0037 -0.0000 0.0059 -0.0042 0.0082 104. O 8 (pz) -0.0576 0.0269 0.0106 -0.0099 0.0008 -0.0103 -0.0032 0.0044 105. O 8 (px) -0.0179 -0.0249 -0.0347 0.0008 0.0022 0.0004 0.0006 0.0030 106. O 8 (py) -0.0126 0.0796 0.0588 0.0028 -0.0004 0.0027 -0.0012 0.0048 107. O 8 (pz) -0.0386 0.0184 0.0057 -0.0061 -0.0001 -0.0066 -0.0009 0.0027 108. O 8 (d5) 0.0005 -0.0013 -0.0002 -0.0002 -0.0000 -0.0003 -0.0000 -0.0002 109. O 8 (d2) -0.0019 0.0005 0.0001 -0.0003 0.0001 -0.0004 -0.0002 0.0002 110. O 8 (d3) -0.0017 0.0008 0.0008 -0.0003 0.0001 -0.0002 -0.0003 0.0002 111. O 8 (d4) -0.0009 -0.0007 -0.0015 0.0001 0.0001 -0.0003 0.0003 -0.0000 112. O 8 (d1) -0.0015 0.0025 0.0010 0.0001 0.0001 0.0003 -0.0002 0.0004 113. C 9 (S) 0.0296 -0.0080 0.0148 0.0045 -0.0041 0.0012 -0.0059 0.0058 114. C 9 (S) -0.0719 0.0242 -0.0338 -0.0073 0.0069 -0.0018 0.0102 -0.0096 115. C 9 (S) -0.0184 0.0216 -0.0079 -0.0052 0.0047 -0.0001 0.0081 -0.0037 116. C 9 (px) -0.1095 0.0598 -0.0413 -0.0004 0.0094 -0.0016 -0.0011 -0.0126 117. C 9 (py) 0.0514 0.0149 0.0181 0.0001 -0.0036 0.0004 -0.0152 -0.0138 118. C 9 (pz) -0.0612 0.0154 0.0074 -0.0127 -0.0158 0.0062 0.0034 -0.0036 119. C 9 (px) -0.0339 0.0282 -0.0014 0.0013 0.0037 -0.0009 -0.0016 -0.0046 120. C 9 (py) 0.0135 -0.0086 -0.0030 0.0005 -0.0017 -0.0003 -0.0062 -0.0068 121. C 9 (pz) -0.0189 -0.0002 -0.0010 -0.0047 -0.0077 0.0025 0.0025 -0.0016 122. C 9 (d5) 0.0035 -0.0001 0.0039 0.0010 0.0008 -0.0003 0.0001 0.0001 123. C 9 (d2) -0.0024 0.0030 0.0043 0.0006 0.0007 -0.0002 0.0000 -0.0003 124. C 9 (d3) 0.0020 0.0009 -0.0015 -0.0003 -0.0003 0.0001 -0.0002 -0.0002 125. C 9 (d4) -0.0031 0.0028 -0.0011 -0.0000 0.0001 -0.0005 0.0008 0.0006 126. C 9 (d1) 0.0037 0.0011 0.0032 0.0002 -0.0004 -0.0002 0.0005 0.0009 127. H10 (S) 0.0292 -0.0042 -0.0065 0.0092 0.0167 -0.0063 0.0023 -0.0009 128. H10 (S) 0.0220 -0.0032 0.0159 0.0077 0.0051 -0.0030 -0.0003 0.0001 129. H10 (px) -0.0029 0.0017 -0.0012 0.0002 0.0004 -0.0002 -0.0001 -0.0004 130. H10 (py) 0.0014 0.0004 0.0002 -0.0001 -0.0002 -0.0000 -0.0005 -0.0005 131. H10 (pz) -0.0010 0.0002 -0.0019 0.0001 0.0008 -0.0003 0.0004 -0.0004 132. H11 (S) -0.0099 -0.0234 0.0015 -0.0079 -0.0069 0.0010 0.0144 0.0103 133. H11 (S) 0.0066 -0.0048 0.0103 -0.0019 -0.0046 -0.0007 0.0036 0.0055 134. H11 (px) -0.0045 0.0010 -0.0010 -0.0006 -0.0000 -0.0000 0.0010 0.0001 135. H11 (py) -0.0001 -0.0012 -0.0001 -0.0004 -0.0003 0.0001 0.0002 -0.0002 136. H11 (pz) -0.0011 0.0008 -0.0002 -0.0002 -0.0004 0.0002 -0.0004 -0.0002 137. H12 (S) 0.0001 0.0159 -0.0006 -0.0081 -0.0053 0.0027 -0.0073 -0.0164 138. H12 (S) 0.0119 -0.0022 0.0005 -0.0035 -0.0025 0.0025 -0.0064 -0.0051 139. H12 (px) -0.0029 0.0018 -0.0015 -0.0002 0.0003 -0.0000 -0.0003 -0.0005 140. H12 (py) 0.0029 -0.0014 0.0004 0.0006 0.0001 -0.0001 -0.0002 0.0009 141. H12 (pz) -0.0015 -0.0004 0.0000 -0.0002 -0.0005 0.0002 0.0002 0.0004 142. C13 (S) -0.0043 -0.0008 -0.0031 0.0001 0.0000 -0.0002 -0.0002 0.0003 143. C13 (S) 0.0151 0.0028 0.0059 -0.0002 -0.0006 0.0001 0.0006 -0.0005 144. C13 (S) 0.0194 0.0089 0.0145 -0.0010 0.0012 0.0006 0.0027 -0.0009 145. C13 (px) 0.0003 -0.0139 -0.0089 -0.0001 0.0009 -0.0006 -0.0010 0.0010 146. C13 (py) 0.0007 0.0041 -0.0022 -0.0000 -0.0003 0.0003 0.0004 0.0006 147. C13 (pz) -0.0075 0.0009 0.0062 -0.0003 -0.0001 0.0006 0.0001 0.0000 148. C13 (px) -0.0019 -0.0003 -0.0065 0.0001 -0.0002 -0.0008 -0.0014 0.0009 149. C13 (py) 0.0021 0.0040 0.0021 -0.0006 0.0008 0.0008 0.0006 0.0002 150. C13 (pz) -0.0007 0.0022 0.0041 -0.0006 0.0001 0.0002 0.0006 0.0001 151. C13 (d5) 0.0007 -0.0002 -0.0003 0.0000 -0.0001 -0.0000 0.0001 0.0000 152. C13 (d2) -0.0008 0.0004 -0.0002 -0.0001 0.0001 -0.0000 -0.0001 -0.0000 153. C13 (d3) 0.0001 -0.0008 -0.0004 0.0001 -0.0000 0.0000 0.0001 0.0000 154. C13 (d4) 0.0005 0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0002 0.0000 155. C13 (d1) 0.0003 -0.0005 -0.0005 -0.0000 -0.0001 0.0000 0.0002 0.0001 156. H14 (S) 0.0144 -0.0012 -0.0027 0.0003 -0.0003 -0.0004 0.0005 -0.0002 157. H14 (S) 0.0045 -0.0046 -0.0016 -0.0004 0.0003 0.0005 0.0005 0.0002 158. H14 (px) 0.0000 -0.0002 -0.0002 -0.0000 0.0000 -0.0000 -0.0000 0.0000 159. H14 (py) 0.0001 0.0002 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 160. H14 (pz) 0.0011 -0.0002 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 161. H15 (S) 0.0048 -0.0075 -0.0034 -0.0003 0.0001 0.0002 -0.0001 0.0009 162. H15 (S) -0.0033 -0.0095 -0.0030 0.0005 -0.0001 0.0003 0.0007 -0.0001 163. H15 (px) -0.0004 -0.0002 -0.0004 -0.0000 0.0000 -0.0000 -0.0001 0.0000 164. H15 (py) -0.0006 0.0006 -0.0000 0.0000 -0.0000 0.0000 0.0001 -0.0000 165. H15 (pz) -0.0005 0.0005 0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0000 166. H16 (S) 0.0038 -0.0020 0.0066 -0.0002 0.0003 -0.0002 -0.0007 -0.0007 167. H16 (S) 0.0007 -0.0049 0.0004 -0.0003 0.0005 -0.0000 -0.0015 -0.0001 168. H16 (px) -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 169. H16 (py) 0.0008 -0.0004 0.0004 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 170. H16 (pz) -0.0007 0.0003 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 171. H17 (S) 0.0279 -0.0006 0.1347 0.0184 0.0070 -0.0037 0.0009 -0.0011 172. H17 (S) 0.0094 0.0000 0.0488 0.0112 0.0025 -0.0029 0.0003 -0.0007 173. H17 (px) 0.0028 -0.0010 -0.0005 -0.0000 -0.0004 -0.0001 -0.0001 0.0004 174. H17 (py) -0.0016 0.0041 0.0005 -0.0001 -0.0001 -0.0004 0.0005 0.0004 175. H17 (pz) -0.0015 0.0009 -0.0058 -0.0003 -0.0001 0.0002 -0.0001 -0.0002 176. H18 (S) 0.0153 -0.0248 -0.0016 0.0021 -0.0002 0.0006 0.0007 -0.0003 177. H18 (S) 0.0006 -0.0088 0.0029 0.0015 -0.0000 0.0000 0.0002 0.0003 178. H18 (px) 0.0006 -0.0001 -0.0001 -0.0001 -0.0001 0.0000 0.0001 -0.0001 179. H18 (py) 0.0002 -0.0002 -0.0001 -0.0000 0.0001 -0.0000 -0.0002 0.0000 180. H18 (pz) -0.0012 0.0013 0.0005 -0.0000 -0.0001 -0.0000 0.0000 0.0000 AO 57 58 59 60 61 62 63 64 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0008 0.0011 0.0024 -0.0047 -0.0192 -0.0039 -0.0040 -0.0168 2. C 1 (S) 0.0024 -0.0057 -0.0059 0.0146 0.0507 0.0296 0.0110 0.0411 3. C 1 (S) -0.0212 0.0337 0.0491 0.0072 0.0996 -0.0079 -0.0020 0.0692 4. C 1 (px) 0.0013 -0.0039 -0.0067 0.0060 -0.0041 0.0002 0.0067 -0.0056 5. C 1 (py) 0.0043 -0.0117 -0.0217 0.0197 0.0748 0.0240 0.0151 0.0653 6. C 1 (pz) -0.0021 0.0032 0.0135 -0.0000 0.0357 -0.0054 -0.0056 0.0244 7. C 1 (px) -0.0001 0.0004 0.0012 -0.0032 -0.0247 -0.0717 -0.0033 -0.0171 8. C 1 (py) -0.0105 0.0148 0.0258 0.0056 0.0304 -0.0010 0.0006 0.0176 9. C 1 (pz) -0.0026 0.0070 0.0153 -0.0103 0.0209 0.0012 -0.0089 0.0119 10. C 1 (d5) 0.0010 -0.0014 -0.0015 0.0034 0.0065 -0.0025 0.0017 0.0049 11. C 1 (d2) -0.0005 0.0003 0.0014 -0.0031 0.0008 0.0032 0.0005 0.0012 12. C 1 (d3) 0.0001 -0.0003 -0.0012 0.0023 0.0060 -0.0014 0.0016 0.0053 13. C 1 (d4) 0.0006 -0.0007 0.0035 0.0029 0.0023 -0.0034 -0.0007 -0.0022 14. C 1 (d1) -0.0007 0.0013 0.0013 -0.0059 -0.0051 0.0045 -0.0027 -0.0032 15. C 2 (S) -0.0023 0.0053 0.0087 0.0159 -0.0164 0.0054 0.0126 -0.0099 16. C 2 (S) 0.0058 -0.0107 -0.0210 -0.0282 0.0338 -0.0109 -0.0209 0.0258 17. C 2 (S) -0.0072 0.0055 -0.0131 -0.1415 0.1122 -0.0316 -0.0975 0.0745 18. C 2 (px) -0.0058 0.0129 0.0239 0.0244 -0.0239 0.0127 0.0154 -0.0253 19. C 2 (py) 0.0099 -0.0240 -0.0470 -0.0816 0.0752 -0.0241 -0.0656 0.0634 20. C 2 (pz) -0.0030 0.0098 0.0116 0.0254 -0.0306 -0.0136 0.0168 -0.0190 21. C 2 (px) 0.0037 0.0077 0.0164 -0.0039 -0.0071 -0.0386 -0.0044 -0.0114 22. C 2 (py) -0.0047 0.0015 -0.0076 -0.0723 0.0675 -0.0321 -0.0546 0.0479 23. C 2 (pz) -0.0001 0.0032 0.0101 0.0413 -0.0363 -0.0079 0.0292 -0.0232 24. C 2 (d5) 0.0000 0.0003 0.0002 -0.0003 0.0006 -0.0049 -0.0009 0.0002 25. C 2 (d2) -0.0006 0.0006 -0.0002 0.0018 0.0014 -0.0006 0.0000 0.0009 26. C 2 (d3) 0.0002 0.0001 0.0001 0.0013 0.0033 0.0049 0.0008 0.0017 27. C 2 (d4) 0.0007 -0.0011 0.0003 0.0015 -0.0017 -0.0012 0.0015 -0.0028 28. C 2 (d1) 0.0015 -0.0015 0.0007 -0.0082 0.0042 -0.0007 -0.0027 0.0028 29. C 3 (S) 0.0088 -0.0125 -0.0094 -0.0688 0.0258 -0.0048 -0.0400 0.0141 30. C 3 (S) -0.0096 0.0145 -0.0238 0.1520 -0.0551 0.0141 0.0717 -0.0271 31. C 3 (S) 0.0189 -0.0151 -0.0330 0.1187 -0.0060 -0.0209 0.0534 0.0022 32. C 3 (px) 0.0368 -0.0770 -0.0464 -0.3106 0.1285 -0.0195 -0.1473 0.0908 33. C 3 (py) -0.0140 0.0316 0.0306 0.1129 -0.0068 0.0518 0.0672 -0.0200 34. C 3 (pz) 0.0032 -0.0067 -0.0127 -0.0029 0.0553 0.1337 -0.0035 0.0391 35. C 3 (px) -0.0096 -0.0002 0.0120 -0.0294 -0.0221 0.0365 -0.0017 -0.0111 36. C 3 (py) -0.0143 0.0278 0.0293 -0.0398 0.0788 0.0016 -0.0308 0.0462 37. C 3 (pz) 0.0064 -0.0113 -0.0159 0.0229 0.0083 0.0734 0.0154 0.0067 38. C 3 (d5) 0.0041 -0.0093 -0.0109 -0.0147 0.0082 0.0039 -0.0075 0.0061 39. C 3 (d2) -0.0028 0.0052 0.0090 -0.0005 -0.0061 -0.0562 -0.0045 -0.0064 40. C 3 (d3) -0.0025 0.0042 0.0077 0.0080 -0.0041 0.0050 0.0059 -0.0033 41. C 3 (d4) -0.0111 0.0220 0.0302 0.0376 -0.0315 0.0040 0.0245 -0.0203 42. C 3 (d1) 0.0099 -0.0198 -0.0235 -0.0266 -0.0398 -0.0080 -0.0109 -0.0267 43. C 4 (S) 0.0042 -0.0051 0.0060 0.0366 0.0405 -0.0229 0.0072 0.0237 44. C 4 (S) -0.0071 0.0036 -0.0202 -0.0777 -0.0897 0.0539 -0.0192 -0.0529 45. C 4 (S) 0.0460 -0.0692 -0.1102 -0.0323 -0.0556 0.0539 0.0082 -0.0214 46. C 4 (px) -0.0262 0.0560 0.0570 -0.1566 -0.1689 0.0951 -0.0728 -0.0944 47. C 4 (py) -0.0202 0.0432 0.0400 -0.1351 -0.1451 0.0843 -0.0575 -0.1107 48. C 4 (pz) 0.0132 -0.0307 -0.0120 0.0852 0.0887 -0.0569 0.0248 0.0456 49. C 4 (px) 0.0051 0.0019 -0.0016 -0.0622 -0.0443 0.0856 -0.0248 -0.0193 50. C 4 (py) -0.0073 0.0161 0.0213 -0.0389 -0.0091 0.0552 -0.0161 -0.0148 51. C 4 (pz) -0.0072 0.0050 0.0171 0.0334 0.0407 0.0058 0.0078 0.0197 52. C 4 (d5) 0.0023 -0.0050 -0.0035 0.0026 0.0026 -0.0329 -0.0009 0.0003 53. C 4 (d2) 0.0047 -0.0100 -0.0119 0.0158 0.0246 0.0126 0.0079 0.0158 54. C 4 (d3) 0.0048 -0.0095 -0.0114 0.0188 0.0075 0.0115 0.0101 0.0053 55. C 4 (d4) 0.0011 -0.0021 -0.0045 0.0121 -0.0342 0.0055 0.0083 -0.0231 56. C 4 (d1) -0.0080 0.0175 0.0199 -0.0227 -0.0087 0.0228 -0.0106 -0.0043 57. O 5 (S) 2.0865 -0.1641 -0.2729 0.0106 -0.0341 0.0157 0.0132 -0.0179 58. O 5 (S) -0.1641 0.4502 0.5068 -0.0238 0.0797 -0.0310 -0.0346 0.0615 59. O 5 (S) -0.2729 0.5068 0.6003 -0.0513 0.1293 -0.0816 -0.0516 0.0917 60. O 5 (px) 0.0106 -0.0238 -0.0513 0.5421 -0.0334 0.0425 0.2762 -0.0300 61. O 5 (py) -0.0341 0.0797 0.1293 -0.0334 0.6989 0.0410 -0.0570 0.4641 62. O 5 (pz) 0.0157 -0.0310 -0.0816 0.0425 0.0410 0.7367 0.0675 0.0475 63. O 5 (px) 0.0132 -0.0346 -0.0516 0.2762 -0.0570 0.0675 0.1526 -0.0401 64. O 5 (py) -0.0179 0.0615 0.0917 -0.0300 0.4641 0.0475 -0.0401 0.3126 65. O 5 (pz) 0.0091 -0.0249 -0.0604 0.0442 0.0403 0.4972 0.0531 0.0404 66. O 5 (d5) 0.0016 -0.0027 -0.0015 -0.0039 0.0138 0.0086 -0.0021 0.0092 67. O 5 (d2) 0.0013 -0.0026 -0.0036 0.0087 0.0032 0.0095 0.0047 0.0024 68. O 5 (d3) 0.0003 0.0002 0.0023 0.0003 0.0079 -0.0201 -0.0014 0.0046 69. O 5 (d4) -0.0028 0.0061 0.0065 0.0082 0.0148 0.0031 0.0033 0.0094 70. O 5 (d1) -0.0013 0.0029 0.0043 -0.0189 0.0055 0.0015 -0.0092 0.0039 71. O 6 (S) -0.0024 0.0049 0.0022 0.0082 0.0083 -0.0027 0.0020 0.0064 72. O 6 (S) 0.0030 -0.0090 0.0031 -0.0193 -0.0129 0.0048 -0.0052 -0.0147 73. O 6 (S) 0.0067 -0.0117 0.0015 0.0017 -0.0409 0.0096 0.0049 -0.0349 74. O 6 (px) -0.0296 0.0649 0.1378 0.1005 0.0026 -0.0130 0.0690 0.0035 75. O 6 (py) 0.0130 -0.0269 -0.0805 -0.0457 0.0002 -0.0538 -0.0655 -0.0138 76. O 6 (pz) -0.0044 0.0066 0.0346 -0.0066 -0.0662 -0.1377 -0.0021 -0.0569 77. O 6 (px) -0.0189 0.0446 0.0948 0.0713 0.0157 -0.0184 0.0478 0.0104 78. O 6 (py) 0.0111 -0.0250 -0.0620 -0.0437 -0.0083 -0.0415 -0.0492 -0.0140 79. O 6 (pz) -0.0041 0.0074 0.0283 -0.0027 -0.0546 -0.1181 -0.0020 -0.0460 80. O 6 (d5) 0.0000 0.0002 0.0008 0.0006 -0.0006 -0.0004 0.0000 -0.0007 81. O 6 (d2) -0.0000 0.0004 0.0005 0.0004 0.0003 -0.0004 0.0002 0.0005 82. O 6 (d3) -0.0001 0.0002 -0.0010 0.0019 -0.0014 0.0010 0.0006 -0.0009 83. O 6 (d4) -0.0004 -0.0000 -0.0032 0.0032 -0.0037 0.0011 0.0006 -0.0030 84. O 6 (d1) 0.0002 -0.0009 -0.0013 -0.0014 -0.0004 0.0001 -0.0000 0.0001 85. O 7 (S) 0.0003 -0.0014 0.0009 0.0006 -0.0007 -0.0017 0.0016 -0.0014 86. O 7 (S) -0.0014 0.0035 0.0038 -0.0025 0.0024 0.0019 -0.0044 0.0017 87. O 7 (S) 0.0009 0.0038 0.0066 0.0046 -0.0070 0.0241 -0.0009 -0.0062 88. O 7 (px) -0.0006 0.0025 -0.0046 -0.0030 0.0119 0.0077 0.0017 0.0180 89. O 7 (py) 0.0007 -0.0024 0.0070 0.0119 0.0319 0.0147 0.0090 0.0068 90. O 7 (pz) -0.0017 0.0019 0.0241 -0.0077 -0.0147 -0.0049 0.0175 -0.0091 91. O 7 (px) -0.0016 0.0044 0.0009 0.0017 0.0089 -0.0175 0.0013 0.0128 92. O 7 (py) 0.0014 -0.0017 0.0062 0.0180 0.0068 0.0091 0.0128 -0.0067 93. O 7 (pz) -0.0008 0.0010 0.0156 -0.0065 -0.0108 -0.0091 0.0111 -0.0067 94. O 7 (d5) -0.0001 0.0004 0.0009 0.0001 -0.0004 -0.0009 0.0002 -0.0001 95. O 7 (d2) -0.0002 0.0003 -0.0002 0.0009 -0.0010 0.0001 0.0006 -0.0006 96. O 7 (d3) 0.0000 -0.0000 0.0005 -0.0001 0.0009 0.0001 0.0005 0.0006 97. O 7 (d4) -0.0003 0.0008 0.0013 0.0010 -0.0009 0.0012 0.0008 -0.0007 98. O 7 (d1) -0.0000 0.0002 0.0000 -0.0013 -0.0002 -0.0015 -0.0010 -0.0001 99. O 8 (S) 0.0001 -0.0005 0.0008 0.0017 0.0048 0.0008 -0.0002 0.0026 100. O 8 (S) -0.0006 0.0009 -0.0020 -0.0031 -0.0094 0.0005 0.0003 -0.0061 101. O 8 (S) 0.0020 -0.0031 -0.0056 -0.0041 -0.0268 -0.0263 -0.0001 -0.0197 102. O 8 (px) 0.0014 -0.0002 -0.0131 0.0014 0.0078 0.0013 0.0103 0.0171 103. O 8 (py) -0.0036 0.0068 0.0312 -0.0163 -0.0368 -0.0019 -0.0167 -0.0394 104. O 8 (pz) -0.0041 0.0092 0.0193 -0.0162 -0.0496 0.0113 -0.0215 -0.0450 105. O 8 (px) 0.0016 -0.0020 -0.0111 0.0050 0.0135 0.0047 0.0095 0.0175 106. O 8 (py) -0.0000 0.0014 0.0169 -0.0132 -0.0337 -0.0046 -0.0122 -0.0330 107. O 8 (pz) -0.0027 0.0055 0.0111 -0.0100 -0.0424 0.0050 -0.0137 -0.0365 108. O 8 (d5) -0.0002 0.0002 0.0004 -0.0003 0.0000 -0.0002 -0.0004 -0.0001 109. O 8 (d2) -0.0001 0.0003 0.0007 -0.0004 -0.0011 -0.0001 -0.0005 -0.0010 110. O 8 (d3) -0.0002 0.0005 0.0011 -0.0005 -0.0008 0.0003 -0.0007 -0.0008 111. O 8 (d4) 0.0001 -0.0002 -0.0008 0.0004 -0.0004 -0.0008 0.0005 -0.0001 112. O 8 (d1) 0.0001 0.0000 0.0002 -0.0001 -0.0008 0.0000 0.0000 -0.0006 113. C 9 (S) -0.0035 0.0077 0.0131 -0.0131 0.0031 -0.0046 -0.0118 0.0034 114. C 9 (S) 0.0078 -0.0176 -0.0296 0.0304 -0.0091 0.0130 0.0224 -0.0089 115. C 9 (S) 0.0061 -0.0164 -0.0279 0.0399 -0.0297 0.0605 0.0289 -0.0209 116. C 9 (px) 0.0154 -0.0371 -0.0668 0.0565 0.0001 0.0090 0.0451 -0.0099 117. C 9 (py) 0.0040 -0.0091 -0.0217 0.0037 -0.0027 -0.0153 0.0030 -0.0014 118. C 9 (pz) -0.0023 0.0037 0.0191 -0.0024 -0.0112 -0.0079 -0.0049 -0.0135 119. C 9 (px) 0.0000 -0.0039 -0.0107 0.0248 0.0145 -0.0062 0.0150 0.0041 120. C 9 (py) 0.0012 -0.0035 -0.0094 0.0035 -0.0013 -0.0340 0.0009 0.0002 121. C 9 (pz) 0.0030 -0.0040 0.0009 -0.0033 -0.0265 -0.0133 -0.0012 -0.0194 122. C 9 (d5) 0.0006 -0.0012 -0.0012 0.0027 0.0013 -0.0015 0.0011 0.0007 123. C 9 (d2) 0.0006 -0.0015 -0.0018 0.0019 0.0021 -0.0009 0.0011 0.0007 124. C 9 (d3) -0.0001 -0.0001 -0.0011 0.0002 -0.0049 0.0031 0.0007 -0.0030 125. C 9 (d4) -0.0011 0.0017 0.0008 -0.0044 -0.0060 0.0025 -0.0014 -0.0042 126. C 9 (d1) -0.0004 0.0016 0.0027 -0.0032 -0.0033 0.0009 -0.0023 -0.0023 127. H10 (S) 0.0057 -0.0110 -0.0262 0.0192 0.0043 0.0016 0.0139 0.0063 128. H10 (S) -0.0003 0.0013 0.0020 -0.0016 0.0024 -0.0431 -0.0032 0.0013 129. H10 (px) 0.0001 -0.0008 -0.0016 0.0010 -0.0001 -0.0027 0.0008 -0.0004 130. H10 (py) 0.0001 -0.0001 -0.0006 -0.0002 -0.0004 -0.0003 0.0000 -0.0002 131. H10 (pz) 0.0002 -0.0004 -0.0012 0.0012 0.0000 -0.0009 0.0008 0.0001 132. H11 (S) -0.0120 0.0271 0.0520 -0.0430 -0.0116 0.0068 -0.0310 -0.0050 133. H11 (S) -0.0089 0.0201 0.0341 -0.0379 -0.0056 -0.0120 -0.0268 -0.0042 134. H11 (px) 0.0000 0.0003 0.0008 0.0007 -0.0015 0.0014 0.0004 -0.0013 135. H11 (py) -0.0004 0.0006 0.0013 -0.0011 0.0013 -0.0011 -0.0009 0.0011 136. H11 (pz) 0.0001 -0.0002 -0.0004 0.0008 -0.0004 0.0004 0.0005 -0.0004 137. H12 (S) 0.0054 -0.0121 -0.0207 0.0187 -0.0008 -0.0048 0.0111 -0.0014 138. H12 (S) -0.0025 0.0051 0.0048 0.0004 0.0334 0.0104 -0.0015 0.0240 139. H12 (px) 0.0002 -0.0007 -0.0017 0.0009 0.0025 0.0018 0.0009 0.0015 140. H12 (py) -0.0001 0.0005 0.0008 -0.0013 -0.0004 0.0003 -0.0007 -0.0001 141. H12 (pz) -0.0002 0.0003 0.0011 -0.0003 -0.0002 -0.0001 -0.0004 -0.0002 142. C13 (S) 0.0002 -0.0005 -0.0001 -0.0044 0.0045 -0.0036 -0.0017 0.0061 143. C13 (S) -0.0007 0.0008 0.0000 0.0097 -0.0151 0.0050 0.0063 -0.0151 144. C13 (S) -0.0001 -0.0060 -0.0078 0.0306 -0.0224 0.0376 0.0222 -0.0180 145. C13 (px) 0.0034 -0.0078 -0.0148 -0.0274 0.0229 -0.0174 -0.0178 0.0234 146. C13 (py) -0.0019 0.0026 0.0139 0.0152 -0.0168 0.0088 0.0168 -0.0170 147. C13 (pz) -0.0001 0.0011 -0.0060 0.0047 -0.0025 0.0073 -0.0022 -0.0025 148. C13 (px) 0.0033 -0.0056 -0.0122 -0.0312 0.0149 -0.0164 -0.0202 0.0123 149. C13 (py) -0.0013 0.0053 0.0166 0.0222 0.0014 0.0195 0.0195 -0.0007 150. C13 (pz) -0.0002 -0.0033 -0.0114 0.0017 -0.0068 0.0131 -0.0019 -0.0049 151. C13 (d5) -0.0000 -0.0002 -0.0003 0.0008 -0.0026 -0.0004 0.0006 -0.0018 152. C13 (d2) 0.0002 -0.0003 -0.0005 -0.0014 0.0026 0.0000 -0.0010 0.0020 153. C13 (d3) -0.0000 -0.0000 -0.0002 0.0008 -0.0016 -0.0003 0.0004 -0.0012 154. C13 (d4) 0.0003 -0.0005 -0.0006 0.0015 -0.0032 0.0008 0.0014 -0.0027 155. C13 (d1) 0.0002 -0.0004 -0.0004 0.0010 -0.0036 -0.0004 0.0010 -0.0025 156. H14 (S) -0.0001 -0.0008 0.0042 0.0016 -0.0081 -0.0068 0.0054 -0.0066 157. H14 (S) -0.0009 0.0009 0.0014 0.0083 -0.0012 0.0103 0.0062 0.0002 158. H14 (px) -0.0000 -0.0001 -0.0002 -0.0009 0.0006 -0.0006 -0.0005 0.0006 159. H14 (py) -0.0002 0.0002 0.0005 0.0011 -0.0011 0.0008 0.0010 -0.0009 160. H14 (pz) -0.0000 0.0001 0.0004 0.0004 0.0004 0.0004 0.0004 0.0001 161. H15 (S) 0.0005 -0.0023 -0.0031 0.0003 -0.0041 0.0001 0.0024 -0.0032 162. H15 (S) -0.0023 0.0050 0.0108 0.0146 -0.0070 -0.0126 0.0095 -0.0046 163. H15 (px) 0.0003 -0.0005 -0.0012 -0.0018 0.0014 0.0001 -0.0013 0.0014 164. H15 (py) -0.0003 0.0005 0.0013 0.0015 -0.0014 -0.0001 0.0012 -0.0011 165. H15 (pz) 0.0003 -0.0003 -0.0007 -0.0007 0.0005 0.0003 -0.0006 0.0003 166. H16 (S) 0.0015 -0.0018 -0.0132 -0.0141 0.0179 -0.0047 -0.0166 0.0156 167. H16 (S) -0.0003 0.0027 0.0013 -0.0131 0.0279 -0.0018 -0.0109 0.0227 168. H16 (px) 0.0004 -0.0005 -0.0004 -0.0006 0.0006 -0.0003 -0.0003 0.0005 169. H16 (py) 0.0001 -0.0001 -0.0007 -0.0002 -0.0004 -0.0002 -0.0005 -0.0003 170. H16 (pz) -0.0002 0.0003 0.0004 0.0004 -0.0000 0.0001 0.0002 -0.0001 171. H17 (S) 0.0038 -0.0165 -0.0095 0.0104 -0.0007 -0.0941 -0.0036 -0.0086 172. H17 (S) -0.0016 0.0023 0.0121 -0.0019 0.0023 -0.0966 -0.0088 -0.0032 173. H17 (px) -0.0012 0.0014 0.0016 -0.0036 -0.0032 -0.0003 -0.0019 -0.0018 174. H17 (py) -0.0004 0.0003 0.0000 -0.0032 -0.0056 0.0020 -0.0013 -0.0042 175. H17 (pz) 0.0010 -0.0008 -0.0006 0.0024 0.0028 -0.0012 0.0008 0.0019 176. H18 (S) 0.0005 0.0030 -0.0014 0.0031 -0.0044 -0.0272 -0.0006 0.0002 177. H18 (S) -0.0022 0.0043 0.0037 0.0017 -0.0030 -0.0148 -0.0008 -0.0019 178. H18 (px) -0.0005 0.0003 0.0004 0.0014 -0.0014 0.0016 0.0009 -0.0011 179. H18 (py) 0.0005 -0.0011 -0.0020 -0.0027 0.0023 0.0006 -0.0020 0.0020 180. H18 (pz) -0.0002 0.0004 0.0011 0.0012 -0.0013 0.0007 0.0009 -0.0012 AO 65 66 67 68 69 70 71 72 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0042 0.0002 -0.0006 -0.0000 0.0004 -0.0007 -0.0002 -0.0001 2. C 1 (S) 0.0257 -0.0001 0.0018 -0.0002 -0.0011 0.0015 0.0007 -0.0008 3. C 1 (S) -0.0006 0.0008 0.0009 0.0014 0.0002 0.0018 -0.0007 -0.0014 4. C 1 (px) -0.0018 -0.0001 -0.0006 -0.0000 -0.0001 0.0000 -0.0002 0.0008 5. C 1 (py) 0.0225 -0.0010 0.0029 0.0003 -0.0025 0.0033 0.0008 -0.0012 6. C 1 (pz) -0.0024 0.0000 0.0008 -0.0000 -0.0008 0.0004 0.0009 -0.0020 7. C 1 (px) -0.0491 -0.0013 -0.0007 0.0016 -0.0007 0.0003 0.0004 -0.0025 8. C 1 (py) 0.0011 0.0003 -0.0000 0.0005 0.0002 0.0005 -0.0018 0.0029 9. C 1 (pz) 0.0016 0.0003 0.0001 0.0000 0.0002 0.0002 0.0003 -0.0025 10. C 1 (d5) -0.0019 0.0002 -0.0000 0.0000 0.0000 -0.0001 0.0002 -0.0005 11. C 1 (d2) 0.0014 0.0001 -0.0000 -0.0001 0.0001 -0.0000 -0.0000 -0.0001 12. C 1 (d3) -0.0011 0.0002 -0.0001 -0.0001 -0.0001 0.0001 -0.0001 -0.0001 13. C 1 (d4) -0.0026 0.0003 -0.0002 0.0002 0.0005 -0.0004 -0.0001 0.0000 14. C 1 (d1) 0.0025 0.0001 -0.0001 -0.0002 -0.0004 0.0002 -0.0008 0.0014 15. C 2 (S) 0.0040 -0.0000 -0.0001 -0.0002 0.0001 0.0007 -0.0023 0.0050 16. C 2 (S) -0.0095 0.0001 0.0003 0.0006 0.0000 -0.0012 0.0051 -0.0108 17. C 2 (S) -0.0230 0.0011 -0.0014 0.0010 0.0000 0.0026 0.0005 0.0034 18. C 2 (px) 0.0118 0.0004 -0.0004 -0.0005 -0.0004 0.0011 0.0026 -0.0050 19. C 2 (py) -0.0196 0.0006 0.0013 0.0005 -0.0004 -0.0023 0.0093 -0.0232 20. C 2 (pz) -0.0126 -0.0003 0.0003 0.0002 0.0009 0.0016 -0.0047 0.0122 21. C 2 (px) -0.0247 -0.0004 -0.0004 0.0014 -0.0001 0.0014 0.0076 -0.0267 22. C 2 (py) -0.0236 0.0009 -0.0005 0.0006 -0.0002 0.0006 -0.0031 0.0071 23. C 2 (pz) -0.0068 -0.0004 0.0003 0.0001 0.0003 -0.0003 -0.0023 0.0058 24. C 2 (d5) -0.0027 0.0000 -0.0003 0.0002 -0.0000 0.0002 -0.0003 0.0005 25. C 2 (d2) 0.0000 -0.0000 -0.0000 0.0001 -0.0000 -0.0002 -0.0000 0.0003 26. C 2 (d3) 0.0031 0.0001 0.0002 -0.0001 0.0001 0.0003 0.0004 -0.0003 27. C 2 (d4) -0.0004 0.0000 -0.0002 0.0001 -0.0000 0.0001 0.0014 -0.0015 28. C 2 (d1) -0.0007 0.0002 -0.0002 0.0001 0.0001 0.0005 -0.0019 0.0020 29. C 3 (S) -0.0042 0.0034 -0.0012 0.0008 -0.0036 0.0046 0.0141 -0.0234 30. C 3 (S) 0.0110 -0.0048 0.0025 -0.0010 0.0052 -0.0080 -0.0156 0.0261 31. C 3 (S) -0.0118 -0.0023 0.0029 0.0012 0.0032 -0.0069 0.0072 -0.0014 32. C 3 (px) -0.0218 0.0056 -0.0042 0.0019 -0.0019 0.0130 -0.0350 0.0681 33. C 3 (py) 0.0357 -0.0010 0.0013 -0.0010 0.0064 0.0036 -0.0334 0.0692 34. C 3 (pz) 0.0734 0.0026 0.0088 -0.0044 0.0007 0.0006 0.0144 -0.0293 35. C 3 (px) 0.0216 0.0007 0.0002 -0.0014 -0.0015 0.0012 -0.0049 0.0377 36. C 3 (py) 0.0001 0.0013 0.0002 0.0001 0.0014 0.0032 -0.0109 0.0443 37. C 3 (pz) 0.0418 0.0006 0.0048 -0.0022 0.0010 0.0001 0.0048 -0.0194 38. C 3 (d5) 0.0033 0.0004 -0.0004 0.0000 -0.0002 0.0005 0.0044 -0.0083 39. C 3 (d2) -0.0393 -0.0007 -0.0003 0.0014 -0.0002 -0.0001 0.0059 -0.0108 40. C 3 (d3) 0.0025 0.0001 0.0005 -0.0002 -0.0001 -0.0000 0.0034 -0.0067 41. C 3 (d4) 0.0027 -0.0006 0.0002 -0.0003 -0.0002 -0.0011 -0.0022 0.0036 42. C 3 (d1) -0.0073 -0.0006 -0.0005 -0.0004 -0.0012 0.0008 -0.0150 0.0272 43. C 4 (S) -0.0165 0.0015 0.0023 0.0031 0.0007 -0.0036 0.0007 -0.0028 44. C 4 (S) 0.0349 -0.0021 -0.0035 -0.0051 -0.0016 0.0058 -0.0032 0.0045 45. C 4 (S) 0.0395 -0.0021 -0.0000 -0.0031 -0.0022 0.0043 0.0019 0.0005 46. C 4 (px) 0.0477 0.0009 -0.0022 -0.0078 -0.0111 0.0047 -0.0058 0.0105 47. C 4 (py) 0.0475 -0.0004 -0.0046 -0.0042 0.0019 0.0022 -0.0038 0.0072 48. C 4 (pz) -0.0465 0.0067 -0.0037 -0.0010 0.0019 -0.0046 0.0020 -0.0040 49. C 4 (px) 0.0504 0.0018 -0.0002 -0.0044 -0.0050 0.0019 -0.0000 0.0083 50. C 4 (py) 0.0360 0.0010 -0.0016 -0.0013 0.0024 0.0004 -0.0022 0.0027 51. C 4 (pz) 0.0010 0.0032 -0.0017 -0.0010 0.0012 -0.0020 -0.0000 -0.0004 52. C 4 (d5) -0.0226 -0.0000 -0.0005 0.0008 -0.0000 -0.0002 -0.0000 -0.0003 53. C 4 (d2) 0.0095 0.0007 0.0005 -0.0000 0.0009 -0.0004 0.0003 -0.0007 54. C 4 (d3) 0.0087 0.0002 0.0006 -0.0001 0.0002 -0.0005 0.0002 -0.0004 55. C 4 (d4) 0.0033 -0.0006 0.0000 -0.0005 -0.0003 -0.0007 -0.0003 0.0007 56. C 4 (d1) 0.0141 0.0003 -0.0002 -0.0009 -0.0004 0.0008 -0.0003 0.0008 57. O 5 (S) 0.0091 0.0016 0.0013 0.0003 -0.0028 -0.0013 -0.0024 0.0030 58. O 5 (S) -0.0249 -0.0027 -0.0026 0.0002 0.0061 0.0029 0.0049 -0.0090 59. O 5 (S) -0.0604 -0.0015 -0.0036 0.0023 0.0065 0.0043 0.0022 0.0031 60. O 5 (px) 0.0442 -0.0039 0.0087 0.0003 0.0082 -0.0189 0.0082 -0.0193 61. O 5 (py) 0.0403 0.0138 0.0032 0.0079 0.0148 0.0055 0.0083 -0.0129 62. O 5 (pz) 0.4972 0.0086 0.0095 -0.0201 0.0031 0.0015 -0.0027 0.0048 63. O 5 (px) 0.0531 -0.0021 0.0047 -0.0014 0.0033 -0.0092 0.0020 -0.0052 64. O 5 (py) 0.0404 0.0092 0.0024 0.0046 0.0094 0.0039 0.0064 -0.0147 65. O 5 (pz) 0.3383 0.0057 0.0065 -0.0131 0.0026 0.0005 -0.0017 0.0041 66. O 5 (d5) 0.0057 0.0006 0.0001 -0.0001 0.0001 0.0002 0.0003 -0.0005 67. O 5 (d2) 0.0065 0.0001 0.0005 -0.0002 0.0002 -0.0003 0.0005 -0.0007 68. O 5 (d3) -0.0131 -0.0001 -0.0002 0.0008 0.0001 -0.0000 0.0000 -0.0003 69. O 5 (d4) 0.0026 0.0001 0.0002 0.0001 0.0008 -0.0001 -0.0007 0.0007 70. O 5 (d1) 0.0005 0.0002 -0.0003 -0.0000 -0.0001 0.0009 -0.0009 0.0015 71. O 6 (S) -0.0017 0.0003 0.0005 0.0000 -0.0007 -0.0009 2.0881 -0.1685 72. O 6 (S) 0.0041 -0.0005 -0.0007 -0.0003 0.0007 0.0015 -0.1685 0.4572 73. O 6 (S) 0.0077 -0.0006 -0.0002 -0.0007 -0.0008 -0.0001 -0.2509 0.4678 74. O 6 (px) -0.0114 0.0027 0.0035 0.0011 -0.0042 -0.0052 -0.0309 0.0663 75. O 6 (py) -0.0400 -0.0021 0.0022 -0.0008 -0.0015 -0.0010 -0.0254 0.0579 76. O 6 (pz) -0.1184 -0.0019 0.0050 0.0017 -0.0000 0.0030 0.0109 -0.0249 77. O 6 (px) -0.0135 0.0017 0.0020 0.0013 -0.0017 -0.0030 -0.0308 0.0801 78. O 6 (py) -0.0308 -0.0017 0.0010 -0.0004 -0.0009 -0.0003 -0.0233 0.0644 79. O 6 (pz) -0.0960 -0.0016 0.0026 0.0017 -0.0005 0.0016 0.0099 -0.0272 80. O 6 (d5) -0.0008 0.0000 0.0002 -0.0000 -0.0001 -0.0000 -0.0005 0.0010 81. O 6 (d2) 0.0006 0.0000 -0.0002 0.0001 -0.0001 -0.0002 0.0002 -0.0004 82. O 6 (d3) 0.0014 -0.0001 -0.0002 -0.0000 -0.0001 -0.0002 -0.0002 0.0006 83. O 6 (d4) 0.0008 -0.0002 0.0000 -0.0001 0.0002 -0.0000 -0.0001 0.0004 84. O 6 (d1) 0.0004 -0.0001 -0.0002 0.0000 0.0002 0.0002 -0.0009 0.0018 85. O 7 (S) -0.0008 -0.0001 0.0002 -0.0000 -0.0003 -0.0000 0.0001 -0.0006 86. O 7 (S) 0.0010 0.0004 -0.0003 0.0000 0.0008 0.0002 -0.0005 0.0009 87. O 7 (S) 0.0156 0.0009 0.0002 -0.0005 0.0013 0.0000 0.0008 -0.0020 88. O 7 (px) 0.0065 -0.0001 0.0009 -0.0001 -0.0010 0.0013 -0.0017 0.0031 89. O 7 (py) 0.0108 0.0004 -0.0010 0.0009 0.0009 0.0002 -0.0048 0.0094 90. O 7 (pz) -0.0091 -0.0009 -0.0001 -0.0001 0.0012 -0.0015 0.0008 0.0005 91. O 7 (px) -0.0111 -0.0002 0.0006 0.0005 -0.0008 0.0010 0.0002 -0.0003 92. O 7 (py) 0.0067 0.0001 -0.0006 0.0006 0.0007 0.0001 -0.0026 0.0061 93. O 7 (pz) -0.0100 -0.0008 -0.0001 0.0001 0.0008 -0.0011 0.0013 -0.0024 94. O 7 (d5) -0.0008 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0001 95. O 7 (d2) 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0002 96. O 7 (d3) -0.0001 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0001 0.0002 97. O 7 (d4) 0.0008 0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0001 -0.0001 98. O 7 (d1) -0.0011 0.0000 -0.0000 0.0000 0.0000 -0.0001 0.0001 -0.0002 99. O 8 (S) 0.0013 -0.0000 0.0000 0.0001 0.0001 0.0001 0.0001 -0.0003 100. O 8 (S) -0.0024 -0.0001 -0.0002 -0.0002 -0.0001 -0.0002 -0.0003 0.0006 101. O 8 (S) -0.0219 -0.0008 -0.0006 0.0003 -0.0006 -0.0001 -0.0003 0.0003 102. O 8 (px) 0.0030 0.0001 0.0005 0.0001 -0.0000 0.0001 -0.0004 0.0010 103. O 8 (py) -0.0038 0.0012 -0.0017 -0.0007 0.0009 -0.0016 -0.0002 0.0008 104. O 8 (pz) 0.0103 -0.0008 -0.0001 -0.0005 -0.0004 -0.0000 -0.0018 0.0020 105. O 8 (px) 0.0051 0.0000 0.0005 0.0001 -0.0000 0.0002 -0.0002 0.0008 106. O 8 (py) -0.0055 0.0007 -0.0013 -0.0005 0.0005 -0.0011 0.0003 -0.0003 107. O 8 (pz) 0.0051 -0.0007 -0.0001 -0.0003 -0.0004 0.0000 -0.0014 0.0022 108. O 8 (d5) -0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 109. O 8 (d2) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 110. O 8 (d3) 0.0003 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 111. O 8 (d4) -0.0005 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0001 112. O 8 (d1) 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 113. C 9 (S) -0.0058 0.0005 -0.0001 -0.0001 -0.0010 0.0002 -0.0002 0.0003 114. C 9 (S) 0.0135 -0.0013 0.0006 0.0002 0.0022 -0.0007 0.0001 -0.0008 115. C 9 (S) 0.0424 -0.0003 0.0010 -0.0017 0.0010 -0.0015 0.0005 0.0027 116. C 9 (px) 0.0143 -0.0033 0.0002 0.0012 0.0069 -0.0006 0.0016 -0.0025 117. C 9 (py) -0.0148 -0.0001 -0.0004 -0.0006 -0.0017 -0.0007 0.0001 -0.0002 118. C 9 (pz) -0.0034 -0.0012 -0.0008 0.0011 0.0006 -0.0002 -0.0002 -0.0003 119. C 9 (px) -0.0020 -0.0009 -0.0001 0.0008 0.0030 -0.0006 0.0012 -0.0004 120. C 9 (py) -0.0242 -0.0006 -0.0002 0.0005 -0.0009 -0.0001 -0.0001 -0.0005 121. C 9 (pz) -0.0091 -0.0010 -0.0005 0.0004 -0.0006 -0.0001 -0.0000 0.0013 122. C 9 (d5) -0.0014 0.0002 -0.0000 -0.0001 -0.0000 -0.0002 0.0000 -0.0000 123. C 9 (d2) -0.0008 0.0001 -0.0002 -0.0001 0.0003 -0.0000 0.0001 -0.0001 124. C 9 (d3) 0.0020 -0.0001 0.0001 -0.0001 -0.0001 -0.0000 -0.0000 0.0000 125. C 9 (d4) 0.0016 -0.0001 -0.0002 -0.0002 0.0001 0.0002 -0.0001 0.0002 126. C 9 (d1) 0.0000 0.0001 -0.0001 -0.0001 -0.0002 -0.0001 -0.0002 0.0003 127. H10 (S) 0.0003 0.0010 0.0005 -0.0009 -0.0001 -0.0005 0.0002 0.0000 128. H10 (S) -0.0318 0.0006 -0.0008 0.0004 -0.0005 -0.0003 0.0004 0.0000 129. H10 (px) -0.0016 -0.0001 -0.0000 0.0001 0.0002 -0.0000 0.0000 -0.0001 130. H10 (py) -0.0003 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 131. H10 (pz) -0.0005 -0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0001 132. H11 (S) 0.0039 0.0010 -0.0002 -0.0001 -0.0024 0.0009 -0.0012 0.0016 133. H11 (S) -0.0099 0.0005 -0.0006 0.0002 -0.0013 0.0008 -0.0005 0.0011 134. H11 (px) 0.0012 -0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 135. H11 (py) -0.0008 0.0000 -0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 136. H11 (pz) 0.0003 -0.0001 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 137. H12 (S) -0.0039 -0.0007 0.0001 -0.0000 -0.0007 -0.0009 0.0001 -0.0007 138. H12 (S) 0.0072 0.0004 0.0005 0.0000 -0.0001 0.0001 0.0006 -0.0010 139. H12 (px) 0.0015 -0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 -0.0002 140. H12 (py) 0.0001 0.0000 0.0000 -0.0000 -0.0001 0.0001 -0.0000 0.0001 141. H12 (pz) 0.0001 -0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 142. C13 (S) -0.0028 0.0001 0.0000 0.0002 0.0000 0.0000 -0.0009 0.0019 143. C13 (S) 0.0033 -0.0004 -0.0001 -0.0003 0.0000 -0.0002 0.0022 -0.0046 144. C13 (S) 0.0249 0.0001 0.0001 -0.0015 0.0002 -0.0009 -0.0008 0.0072 145. C13 (px) -0.0131 -0.0001 0.0003 0.0005 0.0004 -0.0000 0.0010 -0.0036 146. C13 (py) 0.0084 -0.0002 -0.0003 -0.0003 0.0001 0.0004 0.0043 -0.0085 147. C13 (pz) 0.0079 0.0001 -0.0003 -0.0002 -0.0004 -0.0002 -0.0008 -0.0004 148. C13 (px) -0.0113 -0.0003 -0.0003 0.0006 0.0003 0.0005 0.0065 -0.0148 149. C13 (py) 0.0151 0.0005 -0.0000 -0.0003 0.0003 -0.0002 -0.0011 0.0024 150. C13 (pz) 0.0106 -0.0001 -0.0002 -0.0005 -0.0003 -0.0003 -0.0003 0.0020 151. C13 (d5) -0.0004 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0001 0.0004 152. C13 (d2) 0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0001 0.0007 -0.0013 153. C13 (d3) -0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0003 -0.0002 154. C13 (d4) 0.0007 -0.0001 -0.0001 -0.0001 -0.0000 0.0001 -0.0003 0.0006 155. C13 (d1) -0.0003 -0.0001 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0004 156. H14 (S) -0.0074 -0.0003 0.0002 0.0001 0.0004 0.0001 0.0016 -0.0014 157. H14 (S) 0.0070 0.0001 0.0001 -0.0002 0.0002 0.0001 -0.0023 0.0051 158. H14 (px) -0.0005 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0001 159. H14 (py) 0.0007 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0002 160. H14 (pz) 0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0001 161. H15 (S) 0.0014 -0.0004 0.0000 -0.0001 0.0001 0.0001 0.0028 -0.0079 162. H15 (S) -0.0087 -0.0002 0.0004 0.0003 -0.0002 -0.0003 -0.0053 0.0100 163. H15 (px) 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0003 -0.0003 164. H15 (py) -0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0003 0.0006 165. H15 (pz) 0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0002 -0.0004 166. H16 (S) -0.0044 0.0002 0.0002 0.0002 -0.0001 -0.0006 -0.0025 0.0038 167. H16 (S) -0.0014 0.0006 0.0002 0.0003 -0.0000 -0.0003 -0.0018 0.0030 168. H16 (px) -0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0000 169. H16 (py) -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0003 170. H16 (pz) 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0003 171. H17 (S) -0.0736 0.0037 -0.0061 -0.0021 -0.0008 -0.0007 0.0001 -0.0005 172. H17 (S) -0.0700 0.0010 -0.0026 0.0012 -0.0004 -0.0005 0.0003 -0.0004 173. H17 (px) -0.0004 -0.0000 -0.0000 -0.0001 -0.0002 0.0001 -0.0004 0.0003 174. H17 (py) 0.0011 -0.0001 -0.0001 -0.0001 0.0000 0.0000 -0.0000 0.0002 175. H17 (pz) -0.0003 -0.0001 0.0004 0.0004 0.0001 -0.0002 0.0000 -0.0002 176. H18 (S) -0.0210 -0.0002 -0.0002 0.0009 0.0006 0.0011 -0.0016 0.0057 177. H18 (S) -0.0096 0.0000 -0.0007 0.0005 0.0003 0.0008 -0.0010 0.0013 178. H18 (px) 0.0011 -0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0001 0.0005 179. H18 (py) 0.0003 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0004 -0.0007 180. H18 (pz) 0.0008 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0002 0.0003 AO 73 74 75 76 77 78 79 80 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0022 -0.0009 0.0022 0.0022 -0.0007 0.0016 0.0037 0.0000 2. C 1 (S) -0.0051 -0.0015 -0.0065 -0.0115 -0.0004 -0.0055 -0.0120 -0.0002 3. C 1 (S) -0.0085 0.0052 -0.0230 -0.0072 0.0066 -0.0159 -0.0071 -0.0006 4. C 1 (px) 0.0008 -0.0014 -0.0025 0.0042 -0.0014 -0.0015 0.0053 -0.0002 5. C 1 (py) -0.0089 0.0011 -0.0129 -0.0171 0.0020 -0.0110 -0.0165 -0.0003 6. C 1 (pz) -0.0036 0.0013 0.0080 -0.0069 0.0005 0.0039 -0.0051 -0.0000 7. C 1 (px) -0.0030 0.0010 0.0028 0.0394 0.0018 0.0027 0.0277 0.0004 8. C 1 (py) 0.0015 0.0023 -0.0120 0.0014 0.0037 -0.0092 0.0012 -0.0003 9. C 1 (pz) -0.0046 -0.0068 0.0008 -0.0008 -0.0042 0.0009 -0.0008 -0.0002 10. C 1 (d5) -0.0013 0.0005 -0.0008 -0.0003 0.0005 -0.0006 -0.0002 -0.0000 11. C 1 (d2) -0.0031 -0.0024 0.0009 -0.0003 -0.0020 0.0012 -0.0006 -0.0000 12. C 1 (d3) -0.0008 0.0010 -0.0012 0.0000 0.0008 -0.0009 0.0000 -0.0000 13. C 1 (d4) 0.0007 0.0013 -0.0005 0.0028 0.0012 -0.0004 0.0027 0.0000 14. C 1 (d1) 0.0028 -0.0032 -0.0024 0.0033 -0.0015 -0.0020 0.0027 -0.0000 15. C 2 (S) 0.0018 0.0078 -0.0271 0.0107 0.0073 -0.0167 0.0077 -0.0004 16. C 2 (S) -0.0076 -0.0048 0.0490 -0.0221 -0.0100 0.0344 -0.0162 0.0006 17. C 2 (S) 0.0061 -0.1210 0.2627 -0.0733 -0.0907 0.1727 -0.0487 0.0013 18. C 2 (px) -0.0057 -0.0016 -0.0002 0.0148 -0.0017 0.0004 0.0106 -0.0004 19. C 2 (py) -0.0278 -0.0128 0.0956 -0.0369 -0.0232 0.0749 -0.0313 0.0013 20. C 2 (pz) 0.0125 0.0066 -0.0613 -0.0123 0.0114 -0.0456 -0.0128 -0.0003 21. C 2 (px) -0.0339 -0.0321 -0.0223 0.0577 -0.0179 -0.0127 0.0386 -0.0005 22. C 2 (py) 0.0103 -0.0280 0.1180 -0.0269 -0.0249 0.0796 -0.0184 0.0013 23. C 2 (pz) 0.0061 0.0466 -0.0868 0.0105 0.0347 -0.0588 0.0057 -0.0003 24. C 2 (d5) 0.0013 -0.0020 -0.0037 -0.0099 -0.0008 -0.0028 -0.0061 -0.0002 25. C 2 (d2) 0.0024 0.0033 -0.0000 -0.0008 0.0022 -0.0004 0.0001 0.0000 26. C 2 (d3) 0.0006 0.0001 0.0059 0.0103 0.0004 0.0027 0.0066 0.0003 27. C 2 (d4) -0.0001 -0.0010 0.0042 -0.0032 -0.0006 0.0012 -0.0009 -0.0000 28. C 2 (d1) -0.0011 -0.0066 -0.0082 0.0044 -0.0030 -0.0048 0.0027 -0.0002 29. C 3 (S) -0.0147 0.0771 0.0593 -0.0255 0.0462 0.0255 -0.0110 0.0030 30. C 3 (S) -0.0278 -0.1920 -0.1267 0.0537 -0.1058 -0.0492 0.0202 -0.0055 31. C 3 (S) -0.0186 -0.0126 -0.0821 0.0336 -0.0032 -0.0385 0.0146 -0.0014 32. C 3 (px) 0.0029 -0.1365 -0.2405 0.1165 -0.0627 -0.1239 0.0620 -0.0051 33. C 3 (py) 0.0250 -0.2391 -0.0660 0.1573 -0.1178 -0.0357 0.0931 -0.0033 34. C 3 (pz) -0.0121 0.1189 0.1544 0.2790 0.0621 0.0907 0.1688 0.0107 35. C 3 (px) 0.0407 0.0865 -0.0484 0.0119 0.0553 -0.0310 0.0060 0.0010 36. C 3 (py) 0.0513 -0.0416 0.1649 0.0107 -0.0261 0.1009 0.0067 0.0024 37. C 3 (pz) -0.0243 0.0181 0.0123 0.1691 0.0108 0.0081 0.1012 0.0038 38. C 3 (d5) -0.0086 -0.0084 0.0014 -0.0233 -0.0066 0.0004 -0.0150 -0.0004 39. C 3 (d2) -0.0096 0.0063 0.0187 0.0378 0.0034 0.0112 0.0268 0.0009 40. C 3 (d3) -0.0049 0.0213 -0.0091 0.0264 0.0132 -0.0075 0.0175 0.0007 41. C 3 (d4) 0.0074 0.0547 -0.0599 0.0103 0.0367 -0.0404 0.0078 0.0000 42. C 3 (d1) 0.0245 -0.0222 0.0033 0.0189 -0.0117 0.0065 0.0113 -0.0001 43. C 4 (S) 0.0038 0.0101 -0.0017 0.0015 0.0082 -0.0020 0.0015 0.0002 44. C 4 (S) -0.0036 -0.0360 0.0002 -0.0040 -0.0253 0.0022 -0.0037 -0.0007 45. C 4 (S) -0.0054 -0.0164 -0.0022 -0.0111 -0.0133 -0.0001 -0.0119 -0.0002 46. C 4 (px) 0.0095 -0.0563 0.0039 -0.0025 -0.0429 0.0080 -0.0027 -0.0006 47. C 4 (py) 0.0095 -0.0412 0.0073 0.0017 -0.0307 0.0099 0.0036 -0.0004 48. C 4 (pz) 0.0008 0.0277 -0.0038 0.0138 0.0223 -0.0063 0.0185 0.0001 49. C 4 (px) 0.0122 0.0000 0.0184 -0.0364 -0.0059 0.0109 -0.0252 0.0002 50. C 4 (py) -0.0002 -0.0170 -0.0208 -0.0148 -0.0105 -0.0113 -0.0094 -0.0009 51. C 4 (pz) 0.0034 0.0084 -0.0030 -0.0186 0.0069 -0.0043 -0.0083 -0.0003 52. C 4 (d5) -0.0011 -0.0016 0.0016 0.0082 -0.0001 0.0014 0.0067 -0.0000 53. C 4 (d2) -0.0012 0.0007 -0.0010 -0.0051 0.0011 -0.0012 -0.0041 -0.0000 54. C 4 (d3) 0.0002 0.0028 -0.0018 -0.0039 0.0020 -0.0018 -0.0031 0.0000 55. C 4 (d4) 0.0038 0.0064 0.0002 0.0020 0.0032 -0.0001 0.0019 0.0002 56. C 4 (d1) 0.0007 -0.0019 -0.0031 -0.0033 -0.0019 -0.0018 -0.0028 -0.0000 57. O 5 (S) 0.0067 -0.0296 0.0130 -0.0044 -0.0189 0.0111 -0.0041 0.0000 58. O 5 (S) -0.0117 0.0649 -0.0269 0.0066 0.0446 -0.0250 0.0074 0.0002 59. O 5 (S) 0.0015 0.1378 -0.0805 0.0346 0.0948 -0.0620 0.0283 0.0008 60. O 5 (px) 0.0017 0.1005 -0.0457 -0.0066 0.0713 -0.0437 -0.0027 0.0006 61. O 5 (py) -0.0409 0.0026 0.0002 -0.0662 0.0157 -0.0083 -0.0546 -0.0006 62. O 5 (pz) 0.0096 -0.0130 -0.0538 -0.1377 -0.0184 -0.0415 -0.1181 -0.0004 63. O 5 (px) 0.0049 0.0690 -0.0655 -0.0021 0.0478 -0.0492 -0.0020 0.0000 64. O 5 (py) -0.0349 0.0035 -0.0138 -0.0569 0.0104 -0.0140 -0.0460 -0.0007 65. O 5 (pz) 0.0077 -0.0114 -0.0400 -0.1184 -0.0135 -0.0308 -0.0960 -0.0008 66. O 5 (d5) -0.0006 0.0027 -0.0021 -0.0019 0.0017 -0.0017 -0.0016 0.0000 67. O 5 (d2) -0.0002 0.0035 0.0022 0.0050 0.0020 0.0010 0.0026 0.0002 68. O 5 (d3) -0.0007 0.0011 -0.0008 0.0017 0.0013 -0.0004 0.0017 -0.0000 69. O 5 (d4) -0.0008 -0.0042 -0.0015 -0.0000 -0.0017 -0.0009 -0.0005 -0.0001 70. O 5 (d1) -0.0001 -0.0052 -0.0010 0.0030 -0.0030 -0.0003 0.0016 -0.0000 71. O 6 (S) -0.2509 -0.0309 -0.0254 0.0109 -0.0308 -0.0233 0.0099 -0.0005 72. O 6 (S) 0.4678 0.0663 0.0579 -0.0249 0.0801 0.0644 -0.0272 0.0010 73. O 6 (S) 0.5095 0.1632 0.1177 -0.0521 0.1343 0.0935 -0.0403 0.0036 74. O 6 (px) 0.1632 0.6705 -0.0949 0.0214 0.4108 -0.0966 0.0285 0.0112 75. O 6 (py) 0.1177 -0.0949 0.6935 -0.0328 -0.0905 0.4311 -0.0151 0.0105 76. O 6 (pz) -0.0521 0.0214 -0.0328 0.5741 0.0269 -0.0137 0.3663 0.0086 77. O 6 (px) 0.1343 0.4108 -0.0905 0.0269 0.2589 -0.0765 0.0249 0.0063 78. O 6 (py) 0.0935 -0.0966 0.4311 -0.0137 -0.0765 0.2743 -0.0072 0.0058 79. O 6 (pz) -0.0403 0.0285 -0.0151 0.3663 0.0249 -0.0072 0.2367 0.0058 80. O 6 (d5) 0.0036 0.0112 0.0105 0.0086 0.0063 0.0058 0.0058 0.0006 81. O 6 (d2) 0.0018 0.0073 -0.0000 -0.0196 0.0038 -0.0008 -0.0119 -0.0002 82. O 6 (d3) 0.0024 -0.0000 0.0073 -0.0174 -0.0008 0.0041 -0.0108 -0.0002 83. O 6 (d4) -0.0006 -0.0193 0.0164 0.0004 -0.0122 0.0109 0.0001 -0.0001 84. O 6 (d1) -0.0031 -0.0169 -0.0195 -0.0002 -0.0088 -0.0104 -0.0009 -0.0007 85. O 7 (S) 0.0020 -0.0014 0.0037 -0.0041 -0.0016 0.0000 -0.0027 -0.0002 86. O 7 (S) -0.0031 0.0002 -0.0068 0.0092 0.0020 -0.0014 0.0055 0.0002 87. O 7 (S) -0.0056 0.0131 -0.0313 0.0193 0.0111 -0.0170 0.0111 0.0004 88. O 7 (px) 0.0041 0.0014 -0.0163 0.0162 0.0050 -0.0132 0.0100 0.0003 89. O 7 (py) 0.0269 0.0077 -0.0368 0.0496 0.0135 -0.0338 0.0424 -0.0000 90. O 7 (pz) -0.0263 -0.0013 0.0019 0.0113 -0.0047 0.0046 0.0050 -0.0002 91. O 7 (px) 0.0001 0.0103 -0.0168 0.0216 0.0095 -0.0122 0.0137 0.0004 92. O 7 (py) 0.0197 0.0171 -0.0395 0.0450 0.0175 -0.0330 0.0365 0.0001 93. O 7 (pz) -0.0219 -0.0030 0.0038 0.0103 -0.0051 0.0055 0.0051 -0.0001 94. O 7 (d5) -0.0008 -0.0001 -0.0012 -0.0008 -0.0000 -0.0007 -0.0007 -0.0000 95. O 7 (d2) 0.0006 0.0005 -0.0017 0.0001 0.0005 -0.0013 0.0001 -0.0000 96. O 7 (d3) -0.0003 0.0001 -0.0007 0.0005 0.0001 -0.0005 0.0003 0.0000 97. O 7 (d4) -0.0006 0.0000 -0.0009 -0.0004 0.0000 -0.0005 -0.0004 -0.0000 98. O 7 (d1) -0.0001 -0.0001 0.0016 -0.0000 -0.0002 0.0011 0.0000 0.0000 99. O 8 (S) -0.0003 0.0004 0.0002 -0.0018 0.0002 -0.0003 -0.0014 -0.0000 100. O 8 (S) 0.0003 -0.0010 -0.0008 0.0020 -0.0008 0.0003 0.0022 -0.0000 101. O 8 (S) 0.0003 -0.0010 0.0010 0.0193 -0.0005 0.0014 0.0154 0.0002 102. O 8 (px) 0.0010 0.0019 -0.0046 0.0065 0.0021 -0.0038 0.0023 0.0002 103. O 8 (py) -0.0010 -0.0046 0.0091 0.0055 -0.0040 0.0084 0.0043 0.0001 104. O 8 (pz) 0.0193 -0.0065 -0.0055 0.0058 -0.0019 -0.0061 0.0063 0.0000 105. O 8 (px) 0.0005 0.0021 -0.0040 0.0019 0.0021 -0.0036 -0.0002 0.0001 106. O 8 (py) -0.0014 -0.0038 0.0084 0.0061 -0.0036 0.0075 0.0048 0.0001 107. O 8 (pz) 0.0154 -0.0023 -0.0043 0.0063 0.0002 -0.0048 0.0061 0.0001 108. O 8 (d5) 0.0002 -0.0002 -0.0001 0.0000 -0.0001 -0.0001 0.0001 -0.0000 109. O 8 (d2) 0.0004 -0.0001 0.0001 0.0002 -0.0000 -0.0000 0.0002 0.0000 110. O 8 (d3) 0.0003 -0.0001 0.0001 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 111. O 8 (d4) 0.0003 0.0001 -0.0000 0.0005 0.0001 -0.0000 0.0004 0.0000 112. O 8 (d1) 0.0000 0.0002 0.0000 0.0003 0.0001 0.0001 0.0002 0.0000 113. C 9 (S) -0.0004 -0.0033 0.0014 0.0011 -0.0023 0.0012 0.0010 -0.0000 114. C 9 (S) 0.0016 0.0077 -0.0053 -0.0023 0.0052 -0.0046 -0.0021 0.0000 115. C 9 (S) 0.0098 0.0188 0.0065 -0.0255 0.0096 0.0010 -0.0176 0.0003 116. C 9 (px) -0.0053 0.0181 -0.0038 -0.0042 0.0125 -0.0039 -0.0036 0.0001 117. C 9 (py) -0.0028 -0.0008 0.0010 0.0043 -0.0008 0.0015 0.0037 0.0000 118. C 9 (pz) 0.0033 0.0008 0.0014 0.0032 0.0007 0.0008 0.0024 0.0001 119. C 9 (px) -0.0000 0.0139 0.0084 -0.0040 0.0089 0.0041 -0.0023 0.0003 120. C 9 (py) -0.0020 -0.0050 0.0007 0.0152 -0.0022 0.0011 0.0109 0.0000 121. C 9 (pz) 0.0047 0.0078 0.0067 0.0083 0.0041 0.0039 0.0064 0.0004 122. C 9 (d5) 0.0002 0.0013 -0.0007 0.0011 0.0009 -0.0006 0.0010 0.0000 123. C 9 (d2) -0.0001 0.0012 -0.0005 0.0006 0.0009 -0.0005 0.0007 0.0000 124. C 9 (d3) 0.0001 -0.0004 -0.0000 -0.0005 -0.0005 0.0001 -0.0005 -0.0000 125. C 9 (d4) 0.0001 -0.0024 0.0010 0.0003 -0.0017 0.0008 0.0002 -0.0000 126. C 9 (d1) 0.0007 -0.0016 0.0009 0.0008 -0.0011 0.0007 0.0007 0.0000 127. H10 (S) -0.0009 0.0056 -0.0040 0.0001 0.0037 -0.0032 0.0007 -0.0000 128. H10 (S) -0.0008 0.0069 0.0067 0.0156 0.0046 0.0044 0.0127 0.0003 129. H10 (px) -0.0002 0.0004 0.0004 0.0005 0.0003 0.0002 0.0004 0.0000 130. H10 (py) -0.0001 0.0002 0.0001 0.0000 0.0001 0.0001 0.0000 0.0000 131. H10 (pz) -0.0001 0.0003 0.0002 0.0001 0.0002 0.0001 0.0001 0.0000 132. H11 (S) 0.0060 -0.0155 0.0040 0.0005 -0.0105 0.0032 0.0000 -0.0001 133. H11 (S) 0.0025 -0.0141 0.0084 0.0050 -0.0093 0.0065 0.0039 -0.0000 134. H11 (px) 0.0005 0.0010 -0.0006 -0.0001 0.0006 -0.0005 -0.0001 0.0000 135. H11 (py) -0.0000 -0.0004 -0.0000 0.0002 -0.0002 0.0000 0.0001 -0.0000 136. H11 (pz) -0.0001 0.0001 -0.0002 -0.0002 0.0001 -0.0001 -0.0002 -0.0000 137. H12 (S) -0.0007 0.0045 -0.0028 0.0007 0.0028 -0.0018 0.0003 0.0000 138. H12 (S) -0.0027 0.0032 0.0010 -0.0118 0.0018 0.0005 -0.0092 -0.0000 139. H12 (px) -0.0004 0.0004 0.0002 -0.0011 0.0002 0.0000 -0.0008 -0.0000 140. H12 (py) -0.0001 -0.0001 -0.0000 -0.0002 -0.0001 0.0000 -0.0001 -0.0000 141. H12 (pz) 0.0001 -0.0004 -0.0002 -0.0000 -0.0002 -0.0001 -0.0001 -0.0000 142. C13 (S) 0.0002 0.0046 -0.0085 -0.0023 0.0028 -0.0041 -0.0017 -0.0000 143. C13 (S) -0.0049 -0.0161 0.0273 0.0089 -0.0106 0.0156 0.0063 0.0001 144. C13 (S) 0.0091 0.0046 0.0061 -0.0121 0.0029 0.0011 -0.0074 -0.0001 145. C13 (px) -0.0096 -0.0127 -0.0113 -0.0192 -0.0068 -0.0064 -0.0146 -0.0002 146. C13 (py) -0.0174 -0.0192 0.0268 -0.0020 -0.0149 0.0169 0.0015 -0.0003 147. C13 (pz) 0.0124 0.0005 -0.0005 -0.0108 0.0003 -0.0007 -0.0044 -0.0004 148. C13 (px) -0.0223 -0.0491 0.0157 -0.0102 -0.0316 0.0122 -0.0076 -0.0006 149. C13 (py) 0.0006 0.0299 -0.0307 -0.0159 0.0193 -0.0216 -0.0089 -0.0004 150. C13 (pz) 0.0093 -0.0137 0.0182 -0.0231 -0.0097 0.0115 -0.0136 -0.0003 151. C13 (d5) -0.0001 -0.0022 0.0008 -0.0000 -0.0012 0.0003 -0.0002 0.0000 152. C13 (d2) -0.0014 0.0000 0.0013 0.0002 -0.0003 0.0010 0.0002 0.0000 153. C13 (d3) -0.0005 -0.0019 0.0026 0.0004 -0.0013 0.0017 0.0002 0.0000 154. C13 (d4) 0.0006 -0.0036 0.0030 0.0002 -0.0022 0.0017 0.0004 -0.0000 155. C13 (d1) 0.0003 -0.0021 -0.0012 0.0010 -0.0009 -0.0011 0.0008 -0.0000 156. H14 (S) -0.0126 -0.0089 0.0050 0.0093 -0.0050 0.0021 0.0037 0.0002 157. H14 (S) 0.0041 0.0059 -0.0136 -0.0207 0.0049 -0.0103 -0.0146 -0.0002 158. H14 (px) 0.0000 0.0006 -0.0002 -0.0000 0.0003 -0.0001 -0.0001 0.0000 159. H14 (py) -0.0006 -0.0007 0.0001 -0.0010 -0.0005 0.0000 -0.0006 -0.0000 160. H14 (pz) -0.0005 0.0004 0.0004 0.0001 0.0002 0.0001 -0.0000 0.0000 161. H15 (S) -0.0118 -0.0211 0.0145 -0.0062 -0.0136 0.0082 -0.0027 -0.0003 162. H15 (S) 0.0146 0.0424 -0.0118 0.0212 0.0281 -0.0098 0.0152 0.0009 163. H15 (px) -0.0006 -0.0019 -0.0004 -0.0018 -0.0013 -0.0001 -0.0013 -0.0000 164. H15 (py) 0.0006 0.0027 -0.0022 0.0022 0.0018 -0.0014 0.0015 0.0000 165. H15 (pz) -0.0002 -0.0013 -0.0001 -0.0001 -0.0009 0.0001 -0.0000 -0.0000 166. H16 (S) 0.0140 0.0151 -0.0125 -0.0031 0.0110 -0.0080 -0.0036 0.0002 167. H16 (S) 0.0065 0.0265 -0.0169 -0.0119 0.0166 -0.0100 -0.0090 0.0001 168. H16 (px) -0.0002 -0.0003 -0.0009 -0.0004 -0.0001 -0.0006 -0.0003 -0.0000 169. H16 (py) 0.0008 -0.0006 0.0013 -0.0000 -0.0003 0.0007 -0.0000 0.0000 170. H16 (pz) -0.0002 0.0002 -0.0003 0.0001 0.0001 -0.0002 0.0002 -0.0000 171. H17 (S) -0.0011 0.0026 0.0064 0.0337 0.0045 0.0034 0.0324 0.0000 172. H17 (S) -0.0011 0.0089 0.0019 0.0373 0.0080 0.0015 0.0301 0.0003 173. H17 (px) -0.0002 -0.0034 -0.0010 0.0004 -0.0021 -0.0003 0.0002 -0.0001 174. H17 (py) 0.0004 -0.0014 0.0011 0.0004 -0.0010 0.0008 0.0003 0.0000 175. H17 (pz) -0.0001 0.0002 0.0000 -0.0000 0.0002 0.0001 -0.0004 0.0000 176. H18 (S) 0.0088 -0.0029 -0.0396 -0.0432 0.0023 -0.0298 -0.0318 -0.0006 177. H18 (S) 0.0015 -0.0118 -0.0284 -0.0269 -0.0040 -0.0202 -0.0178 -0.0009 178. H18 (px) 0.0008 0.0009 0.0010 -0.0007 0.0004 0.0005 -0.0005 0.0000 179. H18 (py) -0.0007 -0.0008 0.0036 -0.0029 -0.0010 0.0026 -0.0021 0.0000 180. H18 (pz) 0.0000 0.0002 -0.0009 0.0013 0.0003 -0.0005 0.0012 -0.0000 AO 81 82 83 84 85 86 87 88 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0000 0.0000 0.0000 0.0001 0.0088 -0.0125 -0.0094 0.0688 2. C 1 (S) -0.0000 0.0000 -0.0000 0.0001 -0.0096 0.0145 -0.0238 -0.1520 3. C 1 (S) 0.0000 -0.0003 -0.0007 0.0006 0.0189 -0.0151 -0.0330 -0.1187 4. C 1 (px) -0.0002 0.0000 0.0005 0.0003 -0.0368 0.0770 0.0464 -0.3106 5. C 1 (py) -0.0000 -0.0002 -0.0004 0.0002 0.0140 -0.0316 -0.0306 0.1129 6. C 1 (pz) 0.0002 -0.0000 -0.0005 -0.0002 0.0032 -0.0067 -0.0127 0.0029 7. C 1 (px) -0.0009 -0.0008 0.0002 -0.0001 0.0096 0.0002 -0.0120 -0.0294 8. C 1 (py) -0.0000 -0.0001 -0.0001 0.0003 0.0143 -0.0278 -0.0293 -0.0398 9. C 1 (pz) -0.0000 -0.0001 -0.0002 0.0003 0.0064 -0.0113 -0.0159 -0.0229 10. C 1 (d5) 0.0000 -0.0000 -0.0001 0.0000 0.0041 -0.0093 -0.0109 0.0148 11. C 1 (d2) -0.0000 -0.0000 -0.0000 0.0000 0.0028 -0.0052 -0.0091 -0.0005 12. C 1 (d3) -0.0000 -0.0000 -0.0001 0.0000 0.0025 -0.0042 -0.0077 0.0080 13. C 1 (d4) -0.0000 -0.0000 -0.0000 0.0000 -0.0111 0.0220 0.0302 -0.0376 14. C 1 (d1) -0.0001 -0.0001 0.0001 0.0001 0.0099 -0.0198 -0.0235 0.0266 15. C 2 (S) -0.0002 -0.0000 0.0008 0.0002 0.0042 -0.0051 0.0060 -0.0366 16. C 2 (S) 0.0006 0.0002 -0.0011 -0.0010 -0.0071 0.0036 -0.0202 0.0777 17. C 2 (S) 0.0012 0.0031 0.0048 -0.0042 0.0460 -0.0692 -0.1102 0.0323 18. C 2 (px) -0.0004 -0.0001 0.0012 0.0002 0.0262 -0.0560 -0.0570 -0.1566 19. C 2 (py) 0.0007 -0.0003 -0.0029 -0.0017 0.0202 -0.0432 -0.0400 -0.1351 20. C 2 (pz) -0.0006 -0.0001 0.0010 0.0007 0.0132 -0.0306 -0.0120 -0.0852 21. C 2 (px) -0.0019 -0.0017 0.0009 0.0015 -0.0051 -0.0019 0.0016 -0.0622 22. C 2 (py) 0.0005 0.0008 0.0007 -0.0025 0.0073 -0.0161 -0.0213 -0.0389 23. C 2 (pz) -0.0001 -0.0008 -0.0015 0.0010 -0.0072 0.0050 0.0171 -0.0334 24. C 2 (d5) 0.0003 0.0003 0.0001 0.0001 0.0023 -0.0050 -0.0035 -0.0026 25. C 2 (d2) 0.0001 0.0001 -0.0001 -0.0001 -0.0047 0.0100 0.0119 0.0158 26. C 2 (d3) -0.0004 -0.0002 0.0003 -0.0003 -0.0048 0.0095 0.0114 0.0188 27. C 2 (d4) 0.0002 0.0003 0.0003 -0.0002 0.0011 -0.0021 -0.0045 -0.0121 28. C 2 (d1) -0.0002 -0.0002 -0.0000 0.0004 -0.0080 0.0175 0.0199 0.0227 29. C 3 (S) 0.0027 0.0022 -0.0011 -0.0063 -0.0008 0.0011 0.0024 0.0047 30. C 3 (S) -0.0050 -0.0038 0.0024 0.0121 0.0024 -0.0057 -0.0059 -0.0146 31. C 3 (S) -0.0017 -0.0024 -0.0021 0.0043 -0.0212 0.0337 0.0491 -0.0072 32. C 3 (px) -0.0059 -0.0082 -0.0062 0.0130 -0.0013 0.0039 0.0067 0.0060 33. C 3 (py) -0.0095 -0.0044 0.0114 0.0089 -0.0043 0.0117 0.0217 0.0197 34. C 3 (pz) -0.0101 -0.0085 -0.0003 -0.0098 -0.0021 0.0032 0.0135 0.0000 35. C 3 (px) 0.0004 -0.0009 -0.0036 -0.0008 0.0001 -0.0004 -0.0012 -0.0032 36. C 3 (py) -0.0013 0.0010 0.0050 -0.0042 0.0105 -0.0148 -0.0258 0.0056 37. C 3 (pz) -0.0066 -0.0056 0.0002 -0.0016 -0.0026 0.0070 0.0153 0.0103 38. C 3 (d5) 0.0007 0.0006 -0.0001 0.0001 0.0010 -0.0014 -0.0015 -0.0034 39. C 3 (d2) -0.0009 -0.0007 0.0002 -0.0008 0.0005 -0.0003 -0.0014 -0.0031 40. C 3 (d3) -0.0007 -0.0008 -0.0005 -0.0005 -0.0001 0.0003 0.0012 0.0023 41. C 3 (d4) 0.0003 -0.0004 -0.0018 0.0003 0.0006 -0.0007 0.0035 -0.0029 42. C 3 (d1) -0.0009 -0.0006 0.0006 0.0009 -0.0007 0.0013 0.0013 0.0059 43. C 4 (S) 0.0002 0.0000 -0.0002 -0.0003 -0.0023 0.0053 0.0087 -0.0159 44. C 4 (S) -0.0004 -0.0000 0.0010 0.0011 0.0058 -0.0107 -0.0210 0.0282 45. C 4 (S) -0.0002 -0.0001 0.0001 0.0003 -0.0072 0.0055 -0.0131 0.1415 46. C 4 (px) -0.0005 0.0001 0.0012 0.0011 0.0058 -0.0129 -0.0239 0.0244 47. C 4 (py) -0.0003 0.0002 0.0011 0.0010 -0.0099 0.0240 0.0470 -0.0816 48. C 4 (pz) 0.0003 -0.0002 -0.0007 -0.0002 -0.0030 0.0098 0.0116 -0.0254 49. C 4 (px) 0.0009 0.0010 0.0000 -0.0010 -0.0037 -0.0077 -0.0164 -0.0039 50. C 4 (py) 0.0002 0.0002 -0.0001 0.0013 0.0047 -0.0015 0.0076 -0.0724 51. C 4 (pz) 0.0008 0.0006 -0.0001 0.0000 -0.0001 0.0032 0.0101 -0.0412 52. C 4 (d5) -0.0001 -0.0001 0.0000 0.0001 0.0000 0.0003 0.0002 0.0003 53. C 4 (d2) 0.0000 0.0000 -0.0000 -0.0000 0.0006 -0.0006 0.0002 0.0018 54. C 4 (d3) 0.0000 0.0001 0.0000 -0.0001 -0.0002 -0.0001 -0.0001 0.0013 55. C 4 (d4) 0.0000 0.0001 0.0002 -0.0002 0.0007 -0.0011 0.0003 -0.0015 56. C 4 (d1) 0.0000 -0.0000 -0.0001 0.0001 0.0015 -0.0015 0.0007 0.0082 57. O 5 (S) -0.0000 -0.0001 -0.0004 0.0002 0.0003 -0.0014 0.0009 -0.0006 58. O 5 (S) 0.0004 0.0002 -0.0000 -0.0009 -0.0014 0.0035 0.0038 0.0025 59. O 5 (S) 0.0005 -0.0010 -0.0032 -0.0013 0.0009 0.0038 0.0066 -0.0046 60. O 5 (px) 0.0004 0.0019 0.0032 -0.0014 0.0006 -0.0025 0.0046 -0.0030 61. O 5 (py) 0.0003 -0.0014 -0.0037 -0.0004 -0.0007 0.0024 -0.0070 0.0119 62. O 5 (pz) -0.0004 0.0010 0.0011 0.0001 -0.0017 0.0019 0.0241 0.0077 63. O 5 (px) 0.0002 0.0006 0.0006 -0.0000 0.0016 -0.0044 -0.0009 0.0017 64. O 5 (py) 0.0005 -0.0009 -0.0030 0.0001 -0.0014 0.0017 -0.0062 0.0180 65. O 5 (pz) 0.0006 0.0014 0.0008 0.0004 -0.0008 0.0010 0.0156 0.0065 66. O 5 (d5) 0.0000 -0.0001 -0.0002 -0.0001 -0.0001 0.0004 0.0009 -0.0001 67. O 5 (d2) -0.0002 -0.0002 0.0000 -0.0002 0.0002 -0.0003 0.0002 0.0009 68. O 5 (d3) 0.0001 -0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0005 -0.0001 69. O 5 (d4) -0.0001 -0.0001 0.0002 0.0002 -0.0003 0.0008 0.0013 -0.0010 70. O 5 (d1) -0.0002 -0.0002 -0.0000 0.0002 -0.0000 0.0002 0.0000 0.0013 71. O 6 (S) 0.0002 -0.0002 -0.0001 -0.0009 0.0001 -0.0005 0.0008 -0.0017 72. O 6 (S) -0.0004 0.0006 0.0004 0.0018 -0.0006 0.0009 -0.0020 0.0031 73. O 6 (S) 0.0018 0.0024 -0.0006 -0.0031 0.0020 -0.0031 -0.0056 0.0041 74. O 6 (px) 0.0073 -0.0000 -0.0193 -0.0169 -0.0014 0.0002 0.0131 0.0014 75. O 6 (py) -0.0000 0.0073 0.0164 -0.0195 0.0037 -0.0068 -0.0313 -0.0163 76. O 6 (pz) -0.0196 -0.0174 0.0004 -0.0002 -0.0041 0.0092 0.0193 0.0162 77. O 6 (px) 0.0038 -0.0008 -0.0122 -0.0088 -0.0016 0.0020 0.0111 0.0050 78. O 6 (py) -0.0008 0.0041 0.0109 -0.0104 0.0000 -0.0014 -0.0170 -0.0132 79. O 6 (pz) -0.0119 -0.0108 0.0001 -0.0009 -0.0027 0.0055 0.0111 0.0100 80. O 6 (d5) -0.0002 -0.0002 -0.0001 -0.0007 -0.0002 0.0002 0.0004 0.0003 81. O 6 (d2) 0.0008 0.0006 -0.0003 -0.0002 0.0001 -0.0003 -0.0007 -0.0004 82. O 6 (d3) 0.0006 0.0006 0.0002 -0.0002 0.0002 -0.0005 -0.0011 -0.0005 83. O 6 (d4) -0.0003 0.0002 0.0010 0.0000 0.0001 -0.0002 -0.0008 -0.0004 84. O 6 (d1) -0.0002 -0.0002 0.0000 0.0012 0.0001 0.0000 0.0002 0.0001 85. O 7 (S) 0.0001 0.0002 0.0001 0.0001 2.0865 -0.1641 -0.2729 -0.0106 86. O 7 (S) -0.0003 -0.0005 -0.0002 0.0000 -0.1641 0.4502 0.5068 0.0238 87. O 7 (S) -0.0007 -0.0011 -0.0008 0.0002 -0.2729 0.5068 0.6004 0.0513 88. O 7 (px) -0.0004 -0.0005 -0.0004 0.0001 -0.0106 0.0238 0.0513 0.5421 89. O 7 (py) -0.0011 -0.0008 0.0004 0.0008 0.0341 -0.0797 -0.1292 -0.0334 90. O 7 (pz) 0.0001 -0.0003 -0.0008 0.0000 0.0157 -0.0310 -0.0817 -0.0424 91. O 7 (px) -0.0005 -0.0007 -0.0005 -0.0000 -0.0132 0.0346 0.0516 0.2762 92. O 7 (py) -0.0010 -0.0008 0.0001 0.0006 0.0179 -0.0615 -0.0917 -0.0300 93. O 7 (pz) -0.0000 -0.0003 -0.0005 0.0000 0.0091 -0.0249 -0.0604 -0.0442 94. O 7 (d5) 0.0000 -0.0000 -0.0000 0.0000 0.0016 -0.0027 -0.0015 0.0039 95. O 7 (d2) -0.0000 0.0000 0.0000 0.0000 -0.0013 0.0026 0.0036 0.0087 96. O 7 (d3) -0.0000 -0.0000 -0.0000 0.0000 -0.0003 -0.0002 -0.0023 0.0003 97. O 7 (d4) 0.0000 0.0000 0.0000 0.0000 -0.0028 0.0061 0.0065 -0.0082 98. O 7 (d1) 0.0000 0.0000 -0.0000 -0.0000 -0.0013 0.0029 0.0043 0.0189 99. O 8 (S) 0.0000 0.0000 -0.0000 0.0000 -0.0024 0.0049 0.0022 -0.0082 100. O 8 (S) 0.0000 0.0000 0.0001 0.0000 0.0030 -0.0090 0.0031 0.0193 101. O 8 (S) -0.0004 -0.0003 0.0003 0.0000 0.0067 -0.0117 0.0015 -0.0017 102. O 8 (px) -0.0001 -0.0001 -0.0001 -0.0002 0.0296 -0.0649 -0.1378 0.1005 103. O 8 (py) 0.0001 0.0001 0.0000 -0.0000 -0.0130 0.0269 0.0805 -0.0457 104. O 8 (pz) -0.0002 0.0001 0.0005 0.0003 -0.0044 0.0066 0.0346 0.0066 105. O 8 (px) -0.0000 -0.0000 -0.0001 -0.0001 0.0189 -0.0446 -0.0948 0.0713 106. O 8 (py) -0.0000 -0.0000 0.0000 -0.0001 -0.0111 0.0250 0.0620 -0.0437 107. O 8 (pz) -0.0002 0.0000 0.0004 0.0002 -0.0041 0.0074 0.0283 0.0027 108. O 8 (d5) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0002 0.0008 -0.0006 109. O 8 (d2) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0004 -0.0005 0.0004 110. O 8 (d3) 0.0000 0.0000 -0.0000 -0.0000 0.0001 -0.0002 0.0010 0.0019 111. O 8 (d4) -0.0000 0.0000 0.0000 -0.0000 -0.0004 -0.0000 -0.0032 -0.0032 112. O 8 (d1) 0.0000 0.0000 -0.0000 -0.0000 0.0002 -0.0009 -0.0013 0.0014 113. C 9 (S) -0.0000 -0.0001 -0.0001 0.0001 0.0002 -0.0005 -0.0001 0.0044 114. C 9 (S) 0.0000 0.0001 0.0002 -0.0001 -0.0007 0.0008 0.0000 -0.0097 115. C 9 (S) 0.0007 0.0010 0.0004 -0.0010 -0.0001 -0.0060 -0.0078 -0.0306 116. C 9 (px) 0.0001 0.0002 0.0002 -0.0002 -0.0034 0.0078 0.0148 -0.0274 117. C 9 (py) -0.0000 -0.0000 0.0001 0.0000 0.0019 -0.0026 -0.0139 0.0152 118. C 9 (pz) 0.0000 -0.0000 -0.0001 -0.0000 -0.0001 0.0011 -0.0060 -0.0047 119. C 9 (px) 0.0002 0.0002 0.0000 -0.0006 -0.0033 0.0056 0.0122 -0.0312 120. C 9 (py) -0.0004 -0.0003 0.0002 0.0002 0.0013 -0.0053 -0.0166 0.0222 121. C 9 (pz) -0.0000 -0.0000 -0.0000 -0.0005 -0.0002 -0.0033 -0.0114 -0.0017 122. C 9 (d5) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0002 -0.0003 -0.0008 123. C 9 (d2) -0.0000 -0.0000 -0.0000 0.0000 -0.0002 0.0003 0.0005 -0.0014 124. C 9 (d3) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0008 125. C 9 (d4) -0.0000 0.0000 0.0001 0.0000 0.0003 -0.0005 -0.0006 -0.0015 126. C 9 (d1) -0.0000 -0.0000 0.0000 0.0000 0.0002 -0.0004 -0.0004 -0.0010 127. H10 (S) 0.0000 0.0000 0.0001 -0.0000 -0.0001 -0.0008 0.0042 -0.0016 128. H10 (S) -0.0001 -0.0003 -0.0002 -0.0003 -0.0009 0.0009 0.0014 -0.0083 129. H10 (px) 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0001 0.0002 -0.0009 130. H10 (py) 0.0000 0.0000 -0.0000 -0.0000 0.0002 -0.0002 -0.0005 0.0011 131. H10 (pz) -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0001 0.0004 -0.0004 132. H11 (S) -0.0001 -0.0001 0.0000 0.0002 0.0005 -0.0023 -0.0031 -0.0003 133. H11 (S) -0.0002 -0.0001 0.0001 0.0002 -0.0023 0.0050 0.0108 -0.0146 134. H11 (px) 0.0000 0.0000 -0.0000 -0.0000 -0.0003 0.0005 0.0012 -0.0018 135. H11 (py) -0.0000 -0.0000 -0.0000 0.0000 0.0003 -0.0005 -0.0013 0.0015 136. H11 (pz) 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0003 -0.0007 0.0007 137. H12 (S) 0.0000 0.0000 0.0000 -0.0001 0.0015 -0.0018 -0.0132 0.0141 138. H12 (S) 0.0003 0.0001 -0.0003 -0.0002 -0.0003 0.0027 0.0013 0.0131 139. H12 (px) 0.0000 0.0000 -0.0000 -0.0000 -0.0004 0.0005 0.0004 -0.0006 140. H12 (py) 0.0000 0.0000 -0.0000 0.0000 -0.0001 0.0001 0.0007 -0.0002 141. H12 (pz) -0.0000 -0.0000 -0.0000 0.0000 -0.0002 0.0003 0.0004 -0.0004 142. C13 (S) 0.0000 -0.0001 -0.0004 0.0002 -0.0035 0.0077 0.0131 0.0131 143. C13 (S) -0.0003 0.0002 0.0013 -0.0006 0.0078 -0.0176 -0.0296 -0.0304 144. C13 (S) 0.0004 0.0007 0.0008 -0.0005 0.0061 -0.0164 -0.0279 -0.0399 145. C13 (px) 0.0004 -0.0001 -0.0008 0.0001 -0.0154 0.0371 0.0668 0.0565 146. C13 (py) 0.0001 0.0004 0.0015 -0.0011 -0.0040 0.0091 0.0217 0.0037 147. C13 (pz) 0.0008 0.0001 -0.0000 0.0003 -0.0023 0.0037 0.0191 0.0024 148. C13 (px) -0.0001 0.0001 0.0008 0.0007 -0.0000 0.0039 0.0107 0.0248 149. C13 (py) 0.0009 0.0003 -0.0010 -0.0002 -0.0012 0.0035 0.0094 0.0035 150. C13 (pz) 0.0008 0.0007 0.0007 0.0000 0.0030 -0.0040 0.0009 0.0033 151. C13 (d5) -0.0001 0.0000 0.0002 -0.0000 0.0006 -0.0012 -0.0012 -0.0027 152. C13 (d2) 0.0000 -0.0000 -0.0001 -0.0000 -0.0006 0.0015 0.0018 0.0019 153. C13 (d3) -0.0000 0.0000 0.0001 -0.0001 0.0001 0.0001 0.0011 0.0002 154. C13 (d4) -0.0000 0.0001 0.0003 -0.0000 -0.0011 0.0017 0.0008 0.0044 155. C13 (d1) -0.0001 0.0000 0.0002 0.0000 -0.0004 0.0016 0.0027 0.0032 156. H14 (S) -0.0008 0.0001 0.0007 -0.0004 0.0057 -0.0110 -0.0262 -0.0192 157. H14 (S) 0.0005 0.0006 -0.0001 0.0000 -0.0003 0.0013 0.0020 0.0016 158. H14 (px) 0.0000 -0.0000 -0.0001 -0.0000 -0.0001 0.0008 0.0016 0.0010 159. H14 (py) 0.0000 0.0000 0.0001 -0.0000 -0.0001 0.0001 0.0006 -0.0002 160. H14 (pz) -0.0000 0.0000 0.0000 -0.0001 0.0002 -0.0004 -0.0012 -0.0012 161. H15 (S) 0.0003 0.0001 0.0009 -0.0007 -0.0120 0.0271 0.0520 0.0430 162. H15 (S) -0.0001 -0.0007 -0.0011 -0.0011 -0.0089 0.0201 0.0341 0.0379 163. H15 (px) 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0003 -0.0008 0.0007 164. H15 (py) -0.0000 -0.0001 -0.0001 0.0000 0.0004 -0.0006 -0.0013 -0.0011 165. H15 (pz) -0.0000 -0.0000 0.0000 0.0001 0.0001 -0.0002 -0.0004 -0.0008 166. H16 (S) 0.0003 -0.0002 -0.0013 0.0006 0.0054 -0.0121 -0.0207 -0.0187 167. H16 (S) 0.0007 -0.0001 -0.0019 0.0002 -0.0025 0.0051 0.0048 -0.0004 168. H16 (px) 0.0000 -0.0000 -0.0000 0.0000 -0.0002 0.0007 0.0017 0.0009 169. H16 (py) 0.0000 0.0000 0.0000 -0.0000 0.0001 -0.0005 -0.0008 -0.0013 170. H16 (pz) 0.0000 -0.0000 -0.0000 0.0000 -0.0002 0.0003 0.0011 0.0003 171. H17 (S) -0.0003 -0.0005 -0.0000 0.0003 0.0005 0.0030 -0.0014 -0.0031 172. H17 (S) -0.0005 -0.0007 -0.0004 -0.0000 -0.0022 0.0043 0.0037 -0.0017 173. H17 (px) -0.0000 -0.0000 0.0001 0.0001 0.0005 -0.0003 -0.0004 0.0014 174. H17 (py) -0.0000 0.0000 0.0001 0.0000 -0.0005 0.0011 0.0020 -0.0027 175. H17 (pz) -0.0000 -0.0000 -0.0000 -0.0000 -0.0002 0.0004 0.0011 -0.0012 176. H18 (S) 0.0006 0.0007 0.0002 0.0007 0.0038 -0.0165 -0.0095 -0.0104 177. H18 (S) 0.0005 0.0007 0.0004 0.0009 -0.0016 0.0023 0.0121 0.0019 178. H18 (px) 0.0000 0.0000 0.0000 -0.0001 0.0012 -0.0014 -0.0016 -0.0036 179. H18 (py) 0.0001 0.0001 -0.0000 -0.0001 0.0004 -0.0003 -0.0000 -0.0032 180. H18 (pz) 0.0000 0.0000 0.0000 0.0000 0.0010 -0.0008 -0.0006 -0.0024 AO 89 90 91 92 93 94 95 96 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0258 -0.0049 0.0400 -0.0141 -0.0042 0.0034 0.0012 -0.0008 2. C 1 (S) 0.0551 0.0142 -0.0717 0.0271 0.0110 -0.0048 -0.0025 0.0010 3. C 1 (S) 0.0060 -0.0209 -0.0534 -0.0022 -0.0117 -0.0023 -0.0029 -0.0012 4. C 1 (px) 0.1285 0.0196 -0.1473 0.0908 0.0219 -0.0056 -0.0042 0.0019 5. C 1 (py) -0.0068 -0.0518 0.0672 -0.0200 -0.0357 0.0010 0.0014 -0.0010 6. C 1 (pz) -0.0554 0.1337 0.0035 -0.0392 0.0734 0.0026 -0.0088 0.0044 7. C 1 (px) -0.0222 -0.0365 -0.0017 -0.0111 -0.0216 -0.0007 0.0002 -0.0014 8. C 1 (py) 0.0788 -0.0016 -0.0308 0.0462 -0.0001 -0.0013 0.0002 0.0001 9. C 1 (pz) -0.0083 0.0734 -0.0154 -0.0067 0.0418 0.0006 -0.0048 0.0022 10. C 1 (d5) -0.0082 0.0039 0.0075 -0.0061 0.0033 0.0004 0.0004 -0.0000 11. C 1 (d2) -0.0061 0.0562 -0.0045 -0.0064 0.0393 0.0007 -0.0003 0.0014 12. C 1 (d3) -0.0041 -0.0050 0.0059 -0.0033 -0.0025 -0.0001 0.0005 -0.0002 13. C 1 (d4) 0.0315 0.0040 -0.0245 0.0203 0.0027 -0.0006 -0.0002 0.0003 14. C 1 (d1) 0.0398 -0.0080 0.0109 0.0267 -0.0073 -0.0006 0.0005 0.0004 15. C 2 (S) -0.0405 -0.0229 -0.0072 -0.0237 -0.0165 0.0016 -0.0023 -0.0031 16. C 2 (S) 0.0897 0.0539 0.0192 0.0529 0.0349 -0.0021 0.0035 0.0051 17. C 2 (S) 0.0556 0.0539 -0.0082 0.0214 0.0395 -0.0021 0.0000 0.0031 18. C 2 (px) -0.1689 -0.0951 -0.0728 -0.0944 -0.0477 -0.0009 -0.0022 -0.0078 19. C 2 (py) -0.1452 -0.0843 -0.0575 -0.1107 -0.0475 0.0004 -0.0046 -0.0042 20. C 2 (pz) -0.0887 -0.0569 -0.0248 -0.0456 -0.0465 0.0067 0.0037 0.0010 21. C 2 (px) -0.0443 -0.0856 -0.0248 -0.0193 -0.0504 -0.0018 -0.0002 -0.0044 22. C 2 (py) -0.0091 -0.0552 -0.0161 -0.0148 -0.0360 -0.0010 -0.0016 -0.0013 23. C 2 (pz) -0.0407 0.0058 -0.0078 -0.0197 0.0010 0.0032 0.0017 0.0010 24. C 2 (d5) -0.0026 -0.0329 0.0009 -0.0003 -0.0226 -0.0000 0.0005 -0.0008 25. C 2 (d2) 0.0246 -0.0126 0.0079 0.0158 -0.0095 -0.0007 0.0005 -0.0000 26. C 2 (d3) 0.0075 -0.0115 0.0101 0.0053 -0.0087 -0.0002 0.0006 -0.0001 27. C 2 (d4) 0.0342 0.0055 -0.0083 0.0231 0.0033 -0.0006 -0.0000 0.0005 28. C 2 (d1) 0.0087 0.0228 0.0106 0.0043 0.0141 0.0003 0.0002 0.0009 29. C 3 (S) 0.0192 -0.0039 0.0040 0.0169 -0.0042 0.0002 0.0006 0.0000 30. C 3 (S) -0.0507 0.0296 -0.0110 -0.0411 0.0257 -0.0001 -0.0018 0.0002 31. C 3 (S) -0.0996 -0.0079 0.0020 -0.0692 -0.0005 0.0008 -0.0009 -0.0014 32. C 3 (px) -0.0041 -0.0002 0.0067 -0.0056 0.0018 0.0001 -0.0006 -0.0000 33. C 3 (py) 0.0748 -0.0240 0.0151 0.0653 -0.0225 0.0010 0.0029 0.0003 34. C 3 (pz) -0.0357 -0.0054 0.0056 -0.0244 -0.0024 0.0000 -0.0008 0.0000 35. C 3 (px) -0.0247 0.0717 -0.0033 -0.0171 0.0491 0.0013 -0.0007 0.0016 36. C 3 (py) 0.0304 0.0010 0.0006 0.0176 -0.0011 -0.0003 -0.0000 0.0005 37. C 3 (pz) -0.0209 0.0012 0.0089 -0.0119 0.0016 0.0003 -0.0001 -0.0000 38. C 3 (d5) -0.0065 -0.0025 -0.0017 -0.0049 -0.0019 0.0002 0.0000 -0.0000 39. C 3 (d2) 0.0008 -0.0032 0.0005 0.0012 -0.0014 -0.0001 -0.0000 -0.0001 40. C 3 (d3) 0.0060 0.0014 0.0016 0.0053 0.0011 -0.0002 -0.0001 -0.0001 41. C 3 (d4) -0.0023 -0.0034 0.0007 0.0022 -0.0026 0.0003 0.0002 -0.0002 42. C 3 (d1) 0.0051 0.0045 0.0027 0.0032 0.0025 0.0001 0.0001 0.0002 43. C 4 (S) 0.0164 0.0054 -0.0126 0.0099 0.0040 -0.0000 0.0001 0.0002 44. C 4 (S) -0.0338 -0.0109 0.0209 -0.0258 -0.0095 0.0001 -0.0003 -0.0006 45. C 4 (S) -0.1122 -0.0316 0.0975 -0.0745 -0.0230 0.0011 0.0014 -0.0010 46. C 4 (px) -0.0239 -0.0127 0.0154 -0.0253 -0.0118 -0.0004 -0.0004 -0.0005 47. C 4 (py) 0.0752 0.0241 -0.0656 0.0634 0.0196 -0.0006 0.0013 0.0005 48. C 4 (pz) 0.0306 -0.0136 -0.0168 0.0190 -0.0126 -0.0003 -0.0003 -0.0002 49. C 4 (px) -0.0071 0.0385 -0.0044 -0.0114 0.0247 0.0004 -0.0004 0.0014 50. C 4 (py) 0.0676 0.0321 -0.0546 0.0479 0.0236 -0.0009 -0.0005 0.0006 51. C 4 (pz) 0.0363 -0.0079 -0.0292 0.0232 -0.0068 -0.0004 -0.0003 -0.0001 52. C 4 (d5) -0.0006 -0.0049 0.0009 -0.0002 -0.0027 0.0000 0.0003 -0.0002 53. C 4 (d2) 0.0014 0.0006 0.0000 0.0009 -0.0000 0.0000 -0.0000 0.0001 54. C 4 (d3) 0.0033 -0.0049 0.0008 0.0017 -0.0031 -0.0002 0.0002 -0.0001 55. C 4 (d4) 0.0017 -0.0012 -0.0015 0.0028 -0.0004 0.0000 0.0002 -0.0001 56. C 4 (d1) -0.0042 -0.0007 0.0027 -0.0028 -0.0007 0.0002 0.0002 -0.0001 57. O 5 (S) 0.0007 -0.0017 -0.0016 0.0014 -0.0008 -0.0001 -0.0002 0.0000 58. O 5 (S) -0.0024 0.0019 0.0044 -0.0017 0.0010 0.0004 0.0003 -0.0000 59. O 5 (S) 0.0070 0.0241 0.0009 0.0062 0.0156 0.0009 -0.0002 0.0005 60. O 5 (px) 0.0119 -0.0077 0.0017 0.0180 -0.0065 0.0001 0.0009 -0.0001 61. O 5 (py) 0.0319 -0.0147 0.0089 0.0068 -0.0108 -0.0004 -0.0010 0.0009 62. O 5 (pz) 0.0147 -0.0049 -0.0175 0.0091 -0.0091 -0.0009 0.0001 0.0001 63. O 5 (px) 0.0090 0.0175 0.0013 0.0128 0.0111 0.0002 0.0006 0.0005 64. O 5 (py) 0.0068 -0.0091 0.0128 -0.0067 -0.0067 -0.0001 -0.0006 0.0006 65. O 5 (pz) 0.0108 -0.0091 -0.0111 0.0067 -0.0100 -0.0008 0.0001 -0.0001 66. O 5 (d5) 0.0004 -0.0009 -0.0002 0.0001 -0.0008 -0.0000 -0.0000 -0.0000 67. O 5 (d2) -0.0010 -0.0001 0.0006 -0.0006 -0.0001 0.0000 -0.0000 0.0000 68. O 5 (d3) 0.0009 -0.0001 0.0005 0.0006 0.0001 0.0000 0.0000 0.0000 69. O 5 (d4) 0.0009 0.0012 -0.0008 0.0007 0.0008 0.0000 0.0000 0.0001 70. O 5 (d1) 0.0002 -0.0015 0.0010 0.0001 -0.0011 0.0000 0.0000 -0.0000 71. O 6 (S) -0.0048 0.0008 0.0002 -0.0026 0.0013 -0.0000 -0.0000 -0.0001 72. O 6 (S) 0.0094 0.0005 -0.0003 0.0061 -0.0024 -0.0001 0.0002 0.0002 73. O 6 (S) 0.0269 -0.0263 0.0001 0.0197 -0.0219 -0.0008 0.0006 -0.0003 74. O 6 (px) 0.0077 -0.0013 0.0103 0.0171 -0.0030 -0.0001 0.0005 0.0001 75. O 6 (py) -0.0368 0.0019 -0.0168 -0.0395 0.0038 -0.0012 -0.0017 -0.0007 76. O 6 (pz) 0.0496 0.0113 0.0216 0.0450 0.0103 -0.0008 0.0001 0.0005 77. O 6 (px) 0.0135 -0.0047 0.0095 0.0175 -0.0051 -0.0000 0.0005 0.0001 78. O 6 (py) -0.0338 0.0046 -0.0122 -0.0330 0.0055 -0.0007 -0.0013 -0.0005 79. O 6 (pz) 0.0424 0.0050 0.0137 0.0365 0.0051 -0.0007 0.0001 0.0003 80. O 6 (d5) -0.0000 -0.0002 0.0004 0.0001 -0.0001 -0.0000 -0.0000 0.0000 81. O 6 (d2) -0.0011 0.0001 -0.0005 -0.0010 -0.0000 0.0000 -0.0000 -0.0000 82. O 6 (d3) -0.0008 -0.0003 -0.0007 -0.0008 -0.0003 -0.0000 0.0000 -0.0000 83. O 6 (d4) 0.0004 -0.0008 -0.0005 0.0001 -0.0005 -0.0000 0.0000 -0.0000 84. O 6 (d1) 0.0008 0.0000 -0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 85. O 7 (S) 0.0341 0.0157 -0.0132 0.0179 0.0091 0.0016 -0.0013 -0.0003 86. O 7 (S) -0.0797 -0.0310 0.0346 -0.0615 -0.0249 -0.0027 0.0026 -0.0002 87. O 7 (S) -0.1292 -0.0817 0.0516 -0.0917 -0.0604 -0.0015 0.0036 -0.0023 88. O 7 (px) -0.0334 -0.0424 0.2762 -0.0300 -0.0442 0.0039 0.0087 0.0003 89. O 7 (py) 0.6989 -0.0410 -0.0571 0.4641 -0.0403 -0.0138 0.0032 0.0079 90. O 7 (pz) -0.0410 0.7367 -0.0674 -0.0475 0.4972 0.0086 -0.0095 0.0201 91. O 7 (px) -0.0571 -0.0674 0.1526 -0.0401 -0.0530 0.0021 0.0047 -0.0014 92. O 7 (py) 0.4641 -0.0475 -0.0401 0.3126 -0.0404 -0.0092 0.0024 0.0046 93. O 7 (pz) -0.0403 0.4972 -0.0530 -0.0404 0.3383 0.0057 -0.0065 0.0131 94. O 7 (d5) -0.0138 0.0086 0.0021 -0.0092 0.0057 0.0006 -0.0001 0.0001 95. O 7 (d2) 0.0032 -0.0095 0.0047 0.0024 -0.0065 -0.0001 0.0005 -0.0002 96. O 7 (d3) 0.0079 0.0201 -0.0014 0.0046 0.0131 0.0001 -0.0002 0.0008 97. O 7 (d4) -0.0148 0.0031 -0.0033 -0.0094 0.0026 0.0001 -0.0002 -0.0001 98. O 7 (d1) -0.0055 0.0015 0.0092 -0.0039 0.0005 0.0002 0.0003 0.0000 99. O 8 (S) -0.0083 -0.0027 -0.0020 -0.0064 -0.0017 0.0003 -0.0005 -0.0000 100. O 8 (S) 0.0129 0.0048 0.0052 0.0147 0.0041 -0.0005 0.0007 0.0003 101. O 8 (S) 0.0409 0.0097 -0.0049 0.0348 0.0078 -0.0006 0.0002 0.0007 102. O 8 (px) 0.0025 0.0130 0.0689 0.0035 0.0114 -0.0027 0.0035 0.0011 103. O 8 (py) 0.0002 0.0538 -0.0655 -0.0138 0.0400 0.0021 0.0022 -0.0008 104. O 8 (pz) 0.0662 -0.1377 0.0021 0.0569 -0.1184 -0.0019 -0.0050 -0.0017 105. O 8 (px) 0.0157 0.0184 0.0478 0.0104 0.0135 -0.0017 0.0020 0.0013 106. O 8 (py) -0.0083 0.0415 -0.0492 -0.0140 0.0308 0.0017 0.0010 -0.0004 107. O 8 (pz) 0.0546 -0.1181 0.0019 0.0460 -0.0960 -0.0016 -0.0026 -0.0017 108. O 8 (d5) 0.0006 -0.0004 -0.0000 0.0007 -0.0008 0.0000 -0.0002 0.0000 109. O 8 (d2) 0.0003 0.0004 0.0002 0.0005 -0.0006 -0.0000 -0.0002 0.0001 110. O 8 (d3) -0.0014 -0.0010 0.0006 -0.0009 -0.0014 0.0001 -0.0002 -0.0000 111. O 8 (d4) 0.0037 0.0011 -0.0006 0.0030 0.0008 -0.0002 -0.0000 0.0001 112. O 8 (d1) 0.0004 0.0001 0.0000 -0.0001 0.0004 -0.0001 0.0002 -0.0000 113. C 9 (S) -0.0045 -0.0036 0.0017 -0.0061 -0.0028 0.0001 -0.0000 -0.0002 114. C 9 (S) 0.0151 0.0050 -0.0063 0.0151 0.0033 -0.0004 0.0001 0.0003 115. C 9 (S) 0.0224 0.0376 -0.0221 0.0180 0.0249 0.0001 -0.0001 0.0015 116. C 9 (px) 0.0229 0.0174 -0.0178 0.0234 0.0131 0.0001 0.0003 0.0005 117. C 9 (py) -0.0168 -0.0088 0.0168 -0.0170 -0.0084 0.0002 -0.0003 -0.0003 118. C 9 (pz) 0.0025 0.0073 0.0022 0.0025 0.0079 0.0001 0.0003 0.0002 119. C 9 (px) 0.0149 0.0164 -0.0202 0.0123 0.0113 0.0003 -0.0003 0.0006 120. C 9 (py) 0.0014 -0.0196 0.0195 -0.0007 -0.0151 -0.0005 -0.0000 -0.0003 121. C 9 (pz) 0.0068 0.0131 0.0019 0.0049 0.0106 -0.0001 0.0002 0.0005 122. C 9 (d5) 0.0026 -0.0004 -0.0006 0.0018 -0.0004 -0.0001 -0.0000 0.0000 123. C 9 (d2) 0.0026 -0.0000 -0.0010 0.0020 -0.0001 -0.0000 0.0000 0.0000 124. C 9 (d3) -0.0016 0.0003 0.0004 -0.0012 0.0002 0.0000 0.0000 -0.0000 125. C 9 (d4) 0.0032 0.0008 -0.0014 0.0027 0.0007 -0.0001 0.0001 0.0001 126. C 9 (d1) 0.0036 -0.0004 -0.0010 0.0025 -0.0003 -0.0001 0.0000 0.0000 127. H10 (S) 0.0081 -0.0068 -0.0054 0.0066 -0.0074 -0.0003 -0.0002 -0.0001 128. H10 (S) 0.0012 0.0103 -0.0062 -0.0002 0.0070 0.0001 -0.0001 0.0002 129. H10 (px) 0.0006 0.0006 -0.0005 0.0006 0.0005 0.0000 0.0000 0.0000 130. H10 (py) -0.0011 -0.0008 0.0010 -0.0009 -0.0007 0.0000 -0.0000 -0.0000 131. H10 (pz) -0.0004 0.0004 -0.0004 -0.0001 0.0002 0.0000 -0.0000 0.0000 132. H11 (S) 0.0041 0.0001 -0.0024 0.0032 0.0014 -0.0004 -0.0000 0.0001 133. H11 (S) 0.0070 -0.0126 -0.0095 0.0046 -0.0087 -0.0002 -0.0004 -0.0003 134. H11 (px) 0.0014 -0.0001 -0.0013 0.0014 -0.0001 -0.0000 -0.0000 0.0000 135. H11 (py) -0.0014 0.0001 0.0012 -0.0011 0.0001 0.0000 0.0000 0.0000 136. H11 (pz) -0.0005 0.0003 0.0006 -0.0003 0.0002 0.0000 0.0000 0.0000 137. H12 (S) -0.0179 -0.0047 0.0166 -0.0156 -0.0044 0.0002 -0.0002 -0.0002 138. H12 (S) -0.0279 -0.0018 0.0109 -0.0227 -0.0014 0.0006 -0.0002 -0.0003 139. H12 (px) 0.0006 0.0003 -0.0003 0.0005 0.0002 -0.0000 -0.0000 0.0000 140. H12 (py) -0.0004 0.0002 -0.0005 -0.0003 0.0002 0.0000 -0.0000 -0.0000 141. H12 (pz) 0.0000 0.0001 -0.0002 0.0001 0.0002 0.0000 0.0000 0.0000 142. C13 (S) -0.0031 -0.0046 0.0118 -0.0034 -0.0058 0.0005 0.0001 0.0001 143. C13 (S) 0.0091 0.0130 -0.0224 0.0089 0.0135 -0.0013 -0.0006 -0.0002 144. C13 (S) 0.0297 0.0605 -0.0289 0.0209 0.0424 -0.0003 -0.0010 0.0017 145. C13 (px) 0.0001 -0.0089 0.0451 -0.0099 -0.0143 0.0033 0.0002 0.0012 146. C13 (py) -0.0027 0.0153 0.0030 -0.0014 0.0148 0.0001 -0.0004 -0.0006 147. C13 (pz) 0.0112 -0.0079 0.0049 0.0135 -0.0034 -0.0012 0.0008 -0.0011 148. C13 (px) 0.0145 0.0062 0.0150 0.0041 0.0020 0.0009 -0.0001 0.0008 149. C13 (py) -0.0013 0.0340 0.0009 0.0002 0.0242 0.0006 -0.0002 0.0005 150. C13 (pz) 0.0265 -0.0133 0.0012 0.0194 -0.0091 -0.0010 0.0005 -0.0004 151. C13 (d5) -0.0013 -0.0015 -0.0011 -0.0007 -0.0014 0.0002 0.0000 0.0001 152. C13 (d2) 0.0021 0.0009 0.0011 0.0007 0.0008 -0.0001 -0.0002 -0.0001 153. C13 (d3) -0.0049 -0.0031 0.0007 -0.0030 -0.0020 0.0001 0.0001 -0.0001 154. C13 (d4) 0.0060 0.0025 0.0014 0.0042 0.0016 -0.0001 0.0002 0.0002 155. C13 (d1) 0.0033 0.0009 0.0023 0.0023 0.0000 0.0001 0.0001 0.0001 156. H14 (S) -0.0043 0.0016 -0.0139 -0.0063 0.0003 0.0010 -0.0005 0.0009 157. H14 (S) -0.0024 -0.0431 0.0031 -0.0013 -0.0318 0.0006 0.0008 -0.0004 158. H14 (px) -0.0001 0.0027 0.0008 -0.0004 0.0016 0.0001 -0.0000 0.0001 159. H14 (py) -0.0004 0.0003 0.0000 -0.0002 0.0003 0.0000 -0.0000 -0.0000 160. H14 (pz) -0.0000 -0.0009 -0.0008 -0.0001 -0.0005 -0.0000 -0.0001 -0.0000 161. H15 (S) 0.0116 0.0068 0.0310 0.0050 0.0039 0.0010 0.0002 0.0001 162. H15 (S) 0.0056 -0.0120 0.0268 0.0042 -0.0099 0.0005 0.0006 -0.0002 163. H15 (px) -0.0015 -0.0014 0.0004 -0.0013 -0.0012 0.0000 0.0000 0.0000 164. H15 (py) 0.0013 0.0011 -0.0009 0.0011 0.0008 -0.0000 -0.0000 0.0000 165. H15 (pz) 0.0004 0.0004 -0.0005 0.0004 0.0003 -0.0001 -0.0000 -0.0000 166. H16 (S) 0.0008 -0.0048 -0.0111 0.0014 -0.0039 -0.0007 -0.0001 0.0000 167. H16 (S) -0.0334 0.0104 0.0015 -0.0240 0.0072 0.0004 -0.0005 -0.0000 168. H16 (px) 0.0025 -0.0018 0.0009 0.0015 -0.0015 0.0000 0.0000 0.0000 169. H16 (py) -0.0004 -0.0003 -0.0007 -0.0001 -0.0001 -0.0000 0.0000 -0.0000 170. H16 (pz) 0.0002 -0.0001 0.0004 0.0002 0.0001 -0.0000 -0.0000 -0.0001 171. H17 (S) 0.0045 -0.0272 0.0006 -0.0002 -0.0210 -0.0002 0.0002 -0.0009 172. H17 (S) 0.0030 -0.0148 0.0008 0.0019 -0.0096 0.0000 0.0007 -0.0005 173. H17 (px) -0.0014 -0.0016 0.0009 -0.0011 -0.0011 0.0000 0.0000 -0.0001 174. H17 (py) 0.0023 -0.0006 -0.0020 0.0020 -0.0003 -0.0000 0.0000 -0.0000 175. H17 (pz) 0.0013 0.0007 -0.0009 0.0012 0.0008 0.0000 0.0000 0.0000 176. H18 (S) 0.0006 -0.0941 0.0036 0.0086 -0.0737 0.0037 0.0061 0.0021 177. H18 (S) -0.0023 -0.0966 0.0088 0.0032 -0.0700 0.0010 0.0026 -0.0012 178. H18 (px) -0.0032 0.0003 -0.0019 -0.0018 0.0004 0.0000 -0.0000 -0.0001 179. H18 (py) -0.0056 -0.0020 -0.0013 -0.0042 -0.0011 0.0001 -0.0001 -0.0001 180. H18 (pz) -0.0028 -0.0012 -0.0008 -0.0019 -0.0003 -0.0001 -0.0004 -0.0004 AO 97 98 99 100 101 102 103 104 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0036 0.0046 0.0141 -0.0234 -0.0147 -0.0771 -0.0593 -0.0256 2. C 1 (S) 0.0052 -0.0080 -0.0156 0.0261 -0.0278 0.1920 0.1267 0.0538 3. C 1 (S) 0.0032 -0.0069 0.0072 -0.0014 -0.0185 0.0126 0.0821 0.0337 4. C 1 (px) 0.0019 -0.0130 0.0350 -0.0681 -0.0029 -0.1365 -0.2404 -0.1166 5. C 1 (py) -0.0064 -0.0036 0.0334 -0.0692 -0.0250 -0.2391 -0.0659 -0.1574 6. C 1 (pz) 0.0007 0.0006 0.0144 -0.0293 -0.0121 -0.1190 -0.1545 0.2789 7. C 1 (px) 0.0015 -0.0012 0.0049 -0.0377 -0.0407 0.0865 -0.0484 -0.0120 8. C 1 (py) -0.0014 -0.0032 0.0109 -0.0443 -0.0513 -0.0416 0.1650 -0.0107 9. C 1 (pz) 0.0010 0.0001 0.0048 -0.0194 -0.0243 -0.0182 -0.0123 0.1691 10. C 1 (d5) -0.0002 0.0005 0.0044 -0.0083 -0.0085 0.0084 -0.0014 -0.0234 11. C 1 (d2) 0.0002 0.0001 -0.0059 0.0108 0.0096 0.0064 0.0187 -0.0378 12. C 1 (d3) 0.0001 0.0000 -0.0034 0.0067 0.0050 0.0213 -0.0091 -0.0264 13. C 1 (d4) -0.0002 -0.0011 -0.0022 0.0036 0.0074 -0.0547 0.0599 0.0104 14. C 1 (d1) -0.0012 0.0008 -0.0150 0.0272 0.0245 0.0222 -0.0033 0.0189 15. C 2 (S) 0.0007 -0.0036 0.0007 -0.0028 0.0038 -0.0101 0.0017 0.0015 16. C 2 (S) -0.0016 0.0058 -0.0032 0.0045 -0.0036 0.0360 -0.0002 -0.0039 17. C 2 (S) -0.0022 0.0043 0.0019 0.0005 -0.0054 0.0164 0.0022 -0.0111 18. C 2 (px) 0.0111 -0.0047 0.0058 -0.0105 -0.0095 -0.0563 0.0039 0.0025 19. C 2 (py) -0.0019 -0.0022 0.0038 -0.0072 -0.0095 -0.0412 0.0073 -0.0017 20. C 2 (pz) 0.0019 -0.0046 0.0020 -0.0040 0.0008 -0.0277 0.0038 0.0138 21. C 2 (px) 0.0050 -0.0019 0.0000 -0.0083 -0.0122 0.0000 0.0185 0.0364 22. C 2 (py) -0.0024 -0.0004 0.0022 -0.0027 0.0002 -0.0170 -0.0208 0.0148 23. C 2 (pz) 0.0012 -0.0020 -0.0000 -0.0004 0.0034 -0.0084 0.0030 -0.0186 24. C 2 (d5) -0.0000 -0.0002 -0.0000 -0.0003 -0.0011 0.0016 -0.0016 0.0082 25. C 2 (d2) -0.0009 0.0004 -0.0003 0.0007 0.0012 0.0007 -0.0010 0.0051 26. C 2 (d3) -0.0002 0.0005 -0.0002 0.0004 -0.0002 0.0028 -0.0018 0.0039 27. C 2 (d4) -0.0003 -0.0007 -0.0003 0.0007 0.0038 -0.0064 -0.0002 0.0020 28. C 2 (d1) -0.0004 0.0008 -0.0003 0.0008 0.0007 0.0019 0.0031 -0.0033 29. C 3 (S) 0.0004 -0.0007 -0.0002 -0.0001 0.0022 0.0009 -0.0022 0.0022 30. C 3 (S) -0.0011 0.0015 0.0007 -0.0008 -0.0051 0.0015 0.0065 -0.0115 31. C 3 (S) 0.0002 0.0018 -0.0007 -0.0014 -0.0085 -0.0052 0.0231 -0.0072 32. C 3 (px) 0.0001 -0.0000 0.0002 -0.0008 -0.0008 -0.0014 -0.0025 -0.0042 33. C 3 (py) 0.0025 -0.0033 -0.0008 0.0012 0.0089 0.0011 -0.0129 0.0171 34. C 3 (pz) -0.0008 0.0004 0.0009 -0.0020 -0.0036 -0.0013 -0.0080 -0.0069 35. C 3 (px) 0.0007 -0.0003 -0.0004 0.0025 0.0030 0.0010 0.0028 -0.0394 36. C 3 (py) -0.0002 -0.0005 0.0018 -0.0029 -0.0015 0.0023 -0.0120 -0.0014 37. C 3 (pz) 0.0002 0.0002 0.0003 -0.0025 -0.0046 0.0068 -0.0008 -0.0008 38. C 3 (d5) 0.0000 -0.0001 0.0002 -0.0005 -0.0013 -0.0005 0.0008 -0.0003 39. C 3 (d2) -0.0001 0.0000 0.0000 0.0001 0.0031 -0.0024 0.0009 0.0003 40. C 3 (d3) 0.0001 -0.0001 0.0001 0.0001 0.0008 0.0010 -0.0012 -0.0000 41. C 3 (d4) 0.0005 -0.0004 -0.0001 0.0000 0.0007 -0.0013 0.0005 0.0028 42. C 3 (d1) -0.0004 0.0002 -0.0008 0.0014 0.0028 0.0032 0.0024 0.0033 43. C 4 (S) 0.0001 0.0007 -0.0023 0.0050 0.0018 -0.0078 0.0271 0.0107 44. C 4 (S) 0.0000 -0.0012 0.0051 -0.0108 -0.0076 0.0048 -0.0490 -0.0221 45. C 4 (S) 0.0000 0.0026 0.0005 0.0034 0.0061 0.1210 -0.2626 -0.0734 46. C 4 (px) 0.0004 -0.0011 -0.0026 0.0050 0.0057 -0.0016 -0.0002 -0.0148 47. C 4 (py) 0.0004 0.0023 -0.0093 0.0232 0.0278 -0.0128 0.0956 0.0369 48. C 4 (pz) 0.0009 0.0016 -0.0047 0.0122 0.0125 -0.0066 0.0613 -0.0123 49. C 4 (px) 0.0001 -0.0014 -0.0076 0.0267 0.0339 -0.0321 -0.0223 -0.0576 50. C 4 (py) 0.0002 -0.0006 0.0031 -0.0071 -0.0103 -0.0281 0.1181 0.0269 51. C 4 (pz) 0.0003 -0.0003 -0.0023 0.0058 0.0061 -0.0466 0.0868 0.0106 52. C 4 (d5) -0.0000 0.0002 -0.0003 0.0005 0.0013 0.0020 0.0037 -0.0099 53. C 4 (d2) 0.0000 0.0002 0.0000 -0.0003 -0.0024 0.0033 -0.0000 0.0008 54. C 4 (d3) -0.0001 -0.0003 -0.0004 0.0003 -0.0006 0.0001 0.0059 -0.0103 55. C 4 (d4) -0.0000 0.0001 0.0014 -0.0015 -0.0001 0.0010 -0.0042 -0.0032 56. C 4 (d1) 0.0001 0.0005 -0.0019 0.0020 -0.0011 0.0066 0.0082 0.0044 57. O 5 (S) -0.0003 -0.0000 0.0001 -0.0006 0.0020 0.0014 -0.0036 -0.0041 58. O 5 (S) 0.0008 0.0002 -0.0005 0.0009 -0.0031 -0.0002 0.0068 0.0092 59. O 5 (S) 0.0013 0.0000 0.0008 -0.0020 -0.0056 -0.0131 0.0312 0.0193 60. O 5 (px) 0.0010 -0.0013 0.0017 -0.0031 -0.0041 0.0014 -0.0163 -0.0162 61. O 5 (py) -0.0009 -0.0002 0.0048 -0.0094 -0.0268 0.0078 -0.0368 -0.0496 62. O 5 (pz) 0.0012 -0.0015 0.0008 0.0005 -0.0263 0.0013 -0.0019 0.0113 63. O 5 (px) 0.0008 -0.0010 -0.0002 0.0003 -0.0001 0.0103 -0.0167 -0.0215 64. O 5 (py) -0.0007 -0.0001 0.0026 -0.0061 -0.0197 0.0171 -0.0394 -0.0450 65. O 5 (pz) 0.0008 -0.0011 0.0013 -0.0024 -0.0219 0.0030 -0.0038 0.0103 66. O 5 (d5) 0.0000 0.0000 -0.0000 -0.0001 -0.0008 0.0001 0.0012 -0.0008 67. O 5 (d2) -0.0000 -0.0000 0.0000 -0.0002 -0.0006 0.0005 -0.0017 -0.0001 68. O 5 (d3) -0.0001 0.0000 0.0001 -0.0002 0.0003 0.0001 -0.0007 -0.0005 69. O 5 (d4) 0.0000 0.0000 0.0001 -0.0001 -0.0006 -0.0000 0.0009 -0.0004 70. O 5 (d1) 0.0000 -0.0001 0.0001 -0.0002 -0.0001 0.0001 -0.0016 -0.0000 71. O 6 (S) 0.0001 0.0001 0.0001 -0.0003 -0.0003 -0.0004 -0.0002 -0.0018 72. O 6 (S) -0.0001 -0.0002 -0.0003 0.0006 0.0003 0.0010 0.0008 0.0020 73. O 6 (S) -0.0006 -0.0001 -0.0003 0.0003 0.0003 0.0010 -0.0010 0.0193 74. O 6 (px) 0.0000 -0.0001 0.0004 -0.0010 -0.0010 0.0019 -0.0046 -0.0065 75. O 6 (py) -0.0009 0.0016 0.0002 -0.0008 0.0010 -0.0046 0.0091 -0.0055 76. O 6 (pz) -0.0004 -0.0000 -0.0018 0.0020 0.0193 0.0065 0.0055 0.0058 77. O 6 (px) 0.0000 -0.0002 0.0002 -0.0008 -0.0005 0.0021 -0.0040 -0.0019 78. O 6 (py) -0.0005 0.0011 -0.0003 0.0003 0.0014 -0.0038 0.0084 -0.0061 79. O 6 (pz) -0.0004 0.0000 -0.0014 0.0022 0.0154 0.0023 0.0043 0.0063 80. O 6 (d5) -0.0000 0.0000 -0.0000 -0.0000 0.0002 0.0002 0.0001 0.0000 81. O 6 (d2) 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0001 0.0001 -0.0002 82. O 6 (d3) 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0001 0.0001 0.0001 83. O 6 (d4) 0.0000 -0.0000 -0.0000 0.0001 0.0003 -0.0001 0.0000 0.0005 84. O 6 (d1) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0003 85. O 7 (S) -0.0028 -0.0013 -0.0024 0.0030 0.0067 0.0296 -0.0130 -0.0044 86. O 7 (S) 0.0061 0.0029 0.0049 -0.0090 -0.0117 -0.0649 0.0269 0.0066 87. O 7 (S) 0.0065 0.0043 0.0022 0.0031 0.0015 -0.1378 0.0805 0.0346 88. O 7 (px) -0.0082 0.0189 -0.0082 0.0193 -0.0017 0.1005 -0.0457 0.0066 89. O 7 (py) -0.0148 -0.0055 -0.0083 0.0129 0.0409 0.0025 0.0002 0.0662 90. O 7 (pz) 0.0031 0.0015 -0.0027 0.0048 0.0097 0.0130 0.0538 -0.1377 91. O 7 (px) -0.0033 0.0092 -0.0020 0.0052 -0.0049 0.0689 -0.0655 0.0021 92. O 7 (py) -0.0094 -0.0039 -0.0064 0.0147 0.0348 0.0035 -0.0138 0.0569 93. O 7 (pz) 0.0026 0.0005 -0.0017 0.0041 0.0078 0.0114 0.0400 -0.1184 94. O 7 (d5) 0.0001 0.0002 0.0003 -0.0005 -0.0006 -0.0027 0.0021 -0.0019 95. O 7 (d2) -0.0002 0.0003 -0.0005 0.0007 0.0002 0.0035 0.0022 -0.0050 96. O 7 (d3) -0.0001 0.0000 -0.0000 0.0003 0.0007 0.0011 -0.0008 -0.0017 97. O 7 (d4) 0.0008 -0.0001 -0.0007 0.0007 -0.0008 0.0042 0.0015 0.0000 98. O 7 (d1) -0.0001 0.0009 -0.0009 0.0015 -0.0001 0.0052 0.0010 0.0030 99. O 8 (S) -0.0007 -0.0009 2.0881 -0.1685 -0.2509 0.0309 0.0254 0.0109 100. O 8 (S) 0.0007 0.0015 -0.1685 0.4572 0.4678 -0.0663 -0.0579 -0.0249 101. O 8 (S) -0.0008 -0.0001 -0.2509 0.4678 0.5095 -0.1632 -0.1176 -0.0522 102. O 8 (px) 0.0042 0.0052 0.0309 -0.0663 -0.1632 0.6705 -0.0949 -0.0214 103. O 8 (py) 0.0015 0.0010 0.0254 -0.0579 -0.1176 -0.0949 0.6935 0.0328 104. O 8 (pz) 0.0000 0.0030 0.0109 -0.0249 -0.0522 -0.0214 0.0328 0.5741 105. O 8 (px) 0.0017 0.0030 0.0308 -0.0801 -0.1343 0.4108 -0.0905 -0.0269 106. O 8 (py) 0.0009 0.0003 0.0233 -0.0644 -0.0935 -0.0966 0.4311 0.0137 107. O 8 (pz) -0.0005 0.0016 0.0099 -0.0273 -0.0404 -0.0285 0.0151 0.3663 108. O 8 (d5) -0.0001 -0.0000 -0.0005 0.0010 0.0036 -0.0112 -0.0105 0.0087 109. O 8 (d2) 0.0001 0.0002 -0.0002 0.0004 -0.0018 0.0073 -0.0000 0.0196 110. O 8 (d3) 0.0001 0.0002 0.0002 -0.0006 -0.0024 -0.0000 0.0073 0.0174 111. O 8 (d4) 0.0002 -0.0000 -0.0001 0.0004 -0.0006 0.0193 -0.0164 0.0004 112. O 8 (d1) 0.0002 0.0002 -0.0009 0.0018 -0.0031 0.0169 0.0195 -0.0002 113. C 9 (S) 0.0000 0.0000 -0.0009 0.0019 0.0002 -0.0046 0.0085 -0.0023 114. C 9 (S) 0.0000 -0.0002 0.0022 -0.0046 -0.0049 0.0161 -0.0273 0.0089 115. C 9 (S) 0.0002 -0.0009 -0.0008 0.0072 0.0091 -0.0046 -0.0061 -0.0121 116. C 9 (px) -0.0004 0.0000 -0.0010 0.0036 0.0096 -0.0127 -0.0113 0.0192 117. C 9 (py) -0.0001 -0.0004 -0.0043 0.0085 0.0174 -0.0192 0.0268 0.0020 118. C 9 (pz) -0.0004 -0.0002 -0.0008 -0.0004 0.0124 -0.0005 0.0005 -0.0108 119. C 9 (px) -0.0003 -0.0005 -0.0065 0.0148 0.0223 -0.0491 0.0157 0.0102 120. C 9 (py) -0.0003 0.0002 0.0011 -0.0024 -0.0006 0.0300 -0.0307 0.0159 121. C 9 (pz) -0.0003 -0.0003 -0.0003 0.0020 0.0093 0.0137 -0.0182 -0.0231 122. C 9 (d5) 0.0000 0.0000 0.0001 0.0004 -0.0001 0.0022 -0.0008 -0.0000 123. C 9 (d2) 0.0000 0.0001 -0.0007 0.0013 0.0014 0.0000 0.0013 -0.0002 124. C 9 (d3) -0.0000 -0.0000 -0.0003 0.0002 0.0005 -0.0019 0.0026 -0.0004 125. C 9 (d4) -0.0000 0.0001 -0.0003 0.0006 0.0006 0.0036 -0.0030 0.0002 126. C 9 (d1) -0.0000 0.0001 -0.0000 0.0004 0.0003 0.0021 0.0012 0.0010 127. H10 (S) 0.0004 0.0001 0.0016 -0.0014 -0.0126 0.0089 -0.0050 0.0093 128. H10 (S) 0.0002 0.0001 -0.0023 0.0051 0.0042 -0.0059 0.0136 -0.0207 129. H10 (px) -0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0006 -0.0002 0.0000 130. H10 (py) -0.0000 0.0000 -0.0000 0.0002 0.0006 -0.0007 0.0001 0.0010 131. H10 (pz) 0.0000 -0.0000 -0.0001 -0.0001 -0.0005 -0.0004 -0.0004 0.0001 132. H11 (S) 0.0001 0.0001 0.0028 -0.0079 -0.0118 0.0211 -0.0145 -0.0063 133. H11 (S) -0.0002 -0.0003 -0.0053 0.0099 0.0146 -0.0424 0.0118 0.0212 134. H11 (px) -0.0000 -0.0000 -0.0003 0.0003 0.0006 -0.0019 -0.0004 0.0018 135. H11 (py) 0.0000 0.0000 0.0003 -0.0006 -0.0006 0.0027 -0.0022 -0.0022 136. H11 (pz) -0.0000 0.0000 0.0002 -0.0004 -0.0002 0.0013 0.0001 -0.0001 137. H12 (S) -0.0001 -0.0006 -0.0025 0.0038 0.0140 -0.0151 0.0125 -0.0031 138. H12 (S) -0.0000 -0.0003 -0.0018 0.0030 0.0065 -0.0265 0.0169 -0.0119 139. H12 (px) -0.0000 -0.0000 0.0001 0.0000 0.0002 -0.0003 -0.0009 0.0004 140. H12 (py) 0.0000 0.0000 0.0001 -0.0003 -0.0008 -0.0006 0.0013 0.0000 141. H12 (pz) -0.0000 -0.0000 0.0001 -0.0003 -0.0002 -0.0002 0.0003 0.0001 142. C13 (S) -0.0010 0.0002 -0.0002 0.0003 -0.0004 0.0033 -0.0014 0.0011 143. C13 (S) 0.0022 -0.0007 0.0001 -0.0008 0.0016 -0.0077 0.0053 -0.0023 144. C13 (S) 0.0010 -0.0015 0.0005 0.0027 0.0098 -0.0188 -0.0065 -0.0255 145. C13 (px) -0.0069 0.0006 -0.0016 0.0025 0.0053 0.0181 -0.0038 0.0042 146. C13 (py) 0.0017 0.0007 -0.0001 0.0002 0.0028 -0.0008 0.0010 -0.0043 147. C13 (pz) 0.0006 -0.0002 -0.0002 -0.0003 0.0033 -0.0008 -0.0014 0.0032 148. C13 (px) -0.0030 0.0006 -0.0012 0.0004 0.0000 0.0139 0.0084 0.0040 149. C13 (py) 0.0009 0.0001 0.0000 0.0005 0.0020 -0.0050 0.0007 -0.0152 150. C13 (pz) -0.0006 -0.0001 -0.0000 0.0013 0.0047 -0.0078 -0.0067 0.0083 151. C13 (d5) -0.0000 -0.0002 0.0000 -0.0000 0.0002 -0.0013 0.0007 0.0011 152. C13 (d2) -0.0003 0.0000 -0.0001 0.0001 0.0001 0.0012 -0.0005 -0.0006 153. C13 (d3) 0.0001 0.0000 0.0000 -0.0000 -0.0001 -0.0004 -0.0000 0.0005 154. C13 (d4) 0.0001 0.0002 -0.0001 0.0002 0.0001 0.0024 -0.0010 0.0003 155. C13 (d1) -0.0002 -0.0001 -0.0002 0.0003 0.0007 0.0016 -0.0009 0.0008 156. H14 (S) -0.0001 -0.0005 0.0002 0.0000 -0.0009 -0.0056 0.0040 0.0001 157. H14 (S) -0.0005 -0.0003 0.0004 0.0000 -0.0008 -0.0069 -0.0067 0.0156 158. H14 (px) -0.0002 0.0000 -0.0000 0.0001 0.0002 0.0004 0.0004 -0.0005 159. H14 (py) 0.0001 0.0000 -0.0000 0.0000 0.0001 0.0002 0.0001 -0.0000 160. H14 (pz) 0.0000 -0.0000 0.0000 -0.0001 -0.0001 -0.0003 -0.0002 0.0001 161. H15 (S) -0.0024 0.0009 -0.0012 0.0016 0.0060 0.0155 -0.0040 0.0005 162. H15 (S) -0.0013 0.0008 -0.0005 0.0011 0.0025 0.0141 -0.0084 0.0050 163. H15 (px) -0.0001 0.0000 -0.0000 -0.0000 -0.0005 0.0010 -0.0006 0.0001 164. H15 (py) 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0000 -0.0002 165. H15 (pz) 0.0001 -0.0000 -0.0000 -0.0000 -0.0001 -0.0001 0.0002 -0.0002 166. H16 (S) -0.0007 -0.0009 0.0001 -0.0007 -0.0007 -0.0045 0.0028 0.0007 167. H16 (S) -0.0001 0.0001 0.0006 -0.0010 -0.0027 -0.0032 -0.0010 -0.0118 168. H16 (px) -0.0002 -0.0000 -0.0001 0.0002 0.0003 0.0004 0.0002 0.0011 169. H16 (py) 0.0001 -0.0001 0.0000 -0.0001 0.0001 -0.0001 -0.0000 0.0002 170. H16 (pz) 0.0000 0.0000 -0.0000 0.0000 0.0001 0.0004 0.0002 -0.0000 171. H17 (S) 0.0006 0.0011 -0.0016 0.0057 0.0088 0.0030 0.0396 -0.0431 172. H17 (S) 0.0003 0.0008 -0.0010 0.0013 0.0015 0.0118 0.0284 -0.0269 173. H17 (px) 0.0000 0.0000 -0.0001 -0.0005 -0.0008 0.0009 0.0010 0.0007 174. H17 (py) 0.0000 0.0000 -0.0004 0.0007 0.0007 -0.0008 0.0036 0.0029 175. H17 (pz) -0.0000 -0.0000 -0.0002 0.0003 0.0000 -0.0002 0.0009 0.0013 176. H18 (S) -0.0008 -0.0007 0.0001 -0.0005 -0.0011 -0.0026 -0.0064 0.0337 177. H18 (S) -0.0004 -0.0005 0.0003 -0.0004 -0.0011 -0.0089 -0.0019 0.0373 178. H18 (px) 0.0002 -0.0001 0.0004 -0.0003 0.0002 -0.0034 -0.0010 -0.0004 179. H18 (py) -0.0000 -0.0000 0.0000 -0.0002 -0.0004 -0.0014 0.0011 -0.0004 180. H18 (pz) 0.0001 -0.0002 0.0000 -0.0002 -0.0001 -0.0002 -0.0000 -0.0000 AO 105 106 107 108 109 110 111 112 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0462 -0.0255 -0.0110 0.0030 -0.0027 -0.0022 -0.0011 -0.0063 2. C 1 (S) 0.1058 0.0491 0.0203 -0.0055 0.0050 0.0038 0.0024 0.0121 3. C 1 (S) 0.0032 0.0384 0.0147 -0.0014 0.0017 0.0024 -0.0021 0.0043 4. C 1 (px) -0.0627 -0.1239 -0.0621 0.0050 -0.0059 -0.0083 0.0062 -0.0129 5. C 1 (py) -0.1178 -0.0357 -0.0931 0.0033 -0.0096 -0.0044 -0.0114 -0.0089 6. C 1 (pz) -0.0622 -0.0908 0.1688 0.0107 0.0101 0.0085 -0.0003 -0.0098 7. C 1 (px) 0.0553 -0.0310 -0.0061 -0.0010 0.0003 -0.0009 0.0036 0.0008 8. C 1 (py) -0.0261 0.1009 -0.0067 -0.0024 -0.0013 0.0010 -0.0050 0.0042 9. C 1 (pz) -0.0108 -0.0081 0.1012 0.0038 0.0066 0.0056 0.0002 -0.0016 10. C 1 (d5) 0.0067 -0.0004 -0.0150 -0.0004 -0.0007 -0.0006 -0.0001 0.0001 11. C 1 (d2) 0.0034 0.0112 -0.0268 -0.0009 -0.0009 -0.0007 -0.0002 0.0008 12. C 1 (d3) 0.0132 -0.0075 -0.0175 -0.0007 -0.0007 -0.0008 0.0005 0.0005 13. C 1 (d4) -0.0367 0.0404 0.0078 0.0000 -0.0003 0.0004 -0.0018 0.0003 14. C 1 (d1) 0.0117 -0.0065 0.0114 -0.0001 0.0009 0.0006 0.0006 0.0009 15. C 2 (S) -0.0082 0.0020 0.0015 0.0002 -0.0002 -0.0000 -0.0002 -0.0003 16. C 2 (S) 0.0253 -0.0022 -0.0037 -0.0007 0.0004 0.0000 0.0010 0.0011 17. C 2 (S) 0.0133 0.0001 -0.0119 -0.0002 0.0002 0.0001 0.0001 0.0003 18. C 2 (px) -0.0429 0.0081 0.0027 0.0006 -0.0005 0.0001 -0.0012 -0.0011 19. C 2 (py) -0.0307 0.0099 -0.0036 0.0004 -0.0003 0.0002 -0.0011 -0.0010 20. C 2 (pz) -0.0223 0.0063 0.0185 0.0001 -0.0003 0.0002 -0.0007 -0.0002 21. C 2 (px) -0.0059 0.0109 0.0252 -0.0002 0.0009 0.0010 -0.0000 0.0010 22. C 2 (py) -0.0105 -0.0113 0.0094 0.0009 0.0002 0.0002 0.0001 -0.0013 23. C 2 (pz) -0.0069 0.0043 -0.0083 -0.0003 -0.0008 -0.0006 -0.0001 0.0000 24. C 2 (d5) 0.0001 -0.0014 0.0067 -0.0000 0.0001 0.0001 0.0000 0.0001 25. C 2 (d2) 0.0011 -0.0012 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 26. C 2 (d3) 0.0020 -0.0018 0.0031 -0.0000 0.0000 0.0001 -0.0000 0.0001 27. C 2 (d4) -0.0032 0.0001 0.0019 0.0002 -0.0000 -0.0001 0.0002 -0.0002 28. C 2 (d1) 0.0019 0.0018 -0.0028 -0.0000 -0.0000 0.0000 -0.0001 0.0001 29. C 3 (S) 0.0007 -0.0016 0.0037 0.0000 -0.0000 -0.0000 0.0000 0.0001 30. C 3 (S) 0.0004 0.0055 -0.0120 -0.0002 0.0000 -0.0000 -0.0000 0.0001 31. C 3 (S) -0.0066 0.0159 -0.0071 -0.0006 -0.0000 0.0003 -0.0007 0.0006 32. C 3 (px) -0.0014 -0.0015 -0.0053 0.0002 -0.0002 0.0000 -0.0005 -0.0003 33. C 3 (py) 0.0020 -0.0110 0.0165 0.0003 -0.0000 -0.0002 0.0004 -0.0002 34. C 3 (pz) -0.0005 -0.0039 -0.0051 -0.0000 -0.0002 0.0000 -0.0005 -0.0002 35. C 3 (px) 0.0018 0.0027 -0.0277 -0.0004 -0.0009 -0.0008 -0.0002 0.0001 36. C 3 (py) 0.0037 -0.0092 -0.0012 0.0003 -0.0000 -0.0001 0.0001 -0.0003 37. C 3 (pz) 0.0042 -0.0009 -0.0008 -0.0002 0.0000 0.0001 -0.0002 0.0003 38. C 3 (d5) -0.0005 0.0006 -0.0002 -0.0000 -0.0000 0.0000 -0.0001 0.0000 39. C 3 (d2) -0.0020 0.0012 0.0006 0.0000 -0.0000 -0.0000 0.0000 -0.0000 40. C 3 (d3) 0.0008 -0.0009 -0.0000 0.0000 -0.0000 -0.0000 0.0001 -0.0000 41. C 3 (d4) -0.0012 0.0004 0.0027 0.0000 0.0000 0.0000 -0.0000 0.0000 42. C 3 (d1) 0.0015 0.0020 0.0027 -0.0000 0.0001 0.0001 0.0001 0.0001 43. C 4 (S) -0.0073 0.0167 0.0077 -0.0004 0.0002 0.0000 0.0008 0.0002 44. C 4 (S) 0.0100 -0.0344 -0.0162 0.0006 -0.0006 -0.0002 -0.0011 -0.0010 45. C 4 (S) 0.0907 -0.1727 -0.0487 0.0013 -0.0012 -0.0031 0.0048 -0.0042 46. C 4 (px) -0.0017 0.0004 -0.0106 0.0004 -0.0004 -0.0001 -0.0012 -0.0002 47. C 4 (py) -0.0232 0.0749 0.0313 -0.0013 0.0007 -0.0003 0.0029 0.0017 48. C 4 (pz) -0.0114 0.0456 -0.0128 -0.0003 0.0006 0.0001 0.0010 0.0007 49. C 4 (px) -0.0179 -0.0126 -0.0386 0.0005 -0.0019 -0.0017 -0.0009 -0.0015 50. C 4 (py) -0.0249 0.0796 0.0184 -0.0013 0.0005 0.0008 -0.0007 0.0025 51. C 4 (pz) -0.0347 0.0588 0.0057 -0.0002 0.0001 0.0008 -0.0015 0.0010 52. C 4 (d5) 0.0008 0.0028 -0.0061 -0.0002 -0.0003 -0.0003 0.0001 0.0001 53. C 4 (d2) 0.0022 -0.0004 -0.0001 -0.0000 0.0001 0.0001 0.0001 0.0001 54. C 4 (d3) 0.0004 0.0027 -0.0066 -0.0003 -0.0004 -0.0002 -0.0003 0.0003 55. C 4 (d4) 0.0006 -0.0012 -0.0009 -0.0000 -0.0002 -0.0003 0.0003 -0.0002 56. C 4 (d1) 0.0030 0.0048 0.0027 -0.0002 0.0002 0.0002 -0.0000 0.0004 57. O 5 (S) 0.0016 -0.0000 -0.0027 -0.0002 -0.0001 -0.0002 0.0001 0.0001 58. O 5 (S) -0.0020 0.0014 0.0055 0.0002 0.0003 0.0005 -0.0002 0.0000 59. O 5 (S) -0.0111 0.0169 0.0111 0.0004 0.0007 0.0011 -0.0008 0.0002 60. O 5 (px) 0.0050 -0.0132 -0.0100 -0.0003 -0.0004 -0.0005 0.0004 -0.0001 61. O 5 (py) 0.0135 -0.0337 -0.0424 0.0000 -0.0011 -0.0008 -0.0004 -0.0008 62. O 5 (pz) 0.0047 -0.0046 0.0050 -0.0002 -0.0001 0.0003 -0.0008 0.0000 63. O 5 (px) 0.0095 -0.0122 -0.0137 -0.0004 -0.0005 -0.0007 0.0005 0.0000 64. O 5 (py) 0.0175 -0.0330 -0.0365 -0.0001 -0.0010 -0.0008 -0.0001 -0.0006 65. O 5 (pz) 0.0051 -0.0055 0.0051 -0.0001 0.0000 0.0003 -0.0005 0.0000 66. O 5 (d5) 0.0000 0.0007 -0.0007 -0.0000 -0.0000 0.0000 -0.0000 0.0000 67. O 5 (d2) 0.0005 -0.0013 -0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 68. O 5 (d3) 0.0001 -0.0005 -0.0003 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 69. O 5 (d4) -0.0000 0.0005 -0.0004 -0.0000 -0.0000 -0.0000 0.0000 0.0000 70. O 5 (d1) 0.0002 -0.0011 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 71. O 6 (S) -0.0002 0.0003 -0.0014 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 72. O 6 (S) 0.0008 -0.0003 0.0022 -0.0000 -0.0000 -0.0000 0.0001 0.0000 73. O 6 (S) 0.0005 -0.0014 0.0154 0.0002 0.0004 0.0003 0.0003 0.0000 74. O 6 (px) 0.0021 -0.0038 -0.0023 -0.0002 -0.0001 -0.0001 0.0001 0.0002 75. O 6 (py) -0.0040 0.0084 -0.0043 -0.0001 0.0001 0.0001 -0.0000 0.0000 76. O 6 (pz) 0.0019 0.0061 0.0063 0.0000 0.0002 -0.0001 0.0005 0.0003 77. O 6 (px) 0.0021 -0.0036 0.0002 -0.0001 -0.0000 -0.0000 0.0001 0.0001 78. O 6 (py) -0.0036 0.0075 -0.0048 -0.0001 -0.0000 -0.0000 -0.0000 0.0001 79. O 6 (pz) -0.0002 0.0048 0.0061 0.0001 0.0002 -0.0000 0.0004 0.0002 80. O 6 (d5) 0.0001 0.0001 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 81. O 6 (d2) -0.0000 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 -0.0000 0.0000 82. O 6 (d3) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 83. O 6 (d4) -0.0001 0.0000 0.0004 0.0000 0.0000 -0.0000 0.0000 -0.0000 84. O 6 (d1) -0.0001 -0.0001 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 85. O 7 (S) 0.0189 -0.0111 -0.0041 0.0000 0.0000 0.0001 -0.0004 0.0002 86. O 7 (S) -0.0446 0.0250 0.0074 0.0002 -0.0004 -0.0002 -0.0000 -0.0009 87. O 7 (S) -0.0948 0.0620 0.0283 0.0008 -0.0005 0.0010 -0.0032 -0.0013 88. O 7 (px) 0.0713 -0.0437 0.0027 -0.0006 0.0004 0.0019 -0.0032 0.0014 89. O 7 (py) 0.0157 -0.0083 0.0546 0.0006 0.0003 -0.0014 0.0037 0.0004 90. O 7 (pz) 0.0184 0.0415 -0.1181 -0.0004 0.0004 -0.0010 0.0011 0.0001 91. O 7 (px) 0.0478 -0.0492 0.0019 -0.0000 0.0002 0.0006 -0.0006 0.0000 92. O 7 (py) 0.0104 -0.0140 0.0460 0.0007 0.0005 -0.0009 0.0030 -0.0001 93. O 7 (pz) 0.0135 0.0308 -0.0960 -0.0008 -0.0006 -0.0014 0.0008 0.0004 94. O 7 (d5) -0.0017 0.0017 -0.0016 0.0000 -0.0000 0.0001 -0.0002 -0.0001 95. O 7 (d2) 0.0020 0.0010 -0.0026 -0.0002 -0.0002 -0.0002 -0.0000 0.0002 96. O 7 (d3) 0.0013 -0.0004 -0.0017 0.0000 0.0001 -0.0000 0.0001 -0.0000 97. O 7 (d4) 0.0017 0.0009 -0.0005 -0.0001 0.0001 0.0001 0.0002 0.0002 98. O 7 (d1) 0.0030 0.0003 0.0016 -0.0000 0.0002 0.0002 -0.0000 0.0002 99. O 8 (S) 0.0308 0.0233 0.0099 -0.0005 -0.0002 0.0002 -0.0001 -0.0009 100. O 8 (S) -0.0801 -0.0644 -0.0273 0.0010 0.0004 -0.0006 0.0004 0.0018 101. O 8 (S) -0.1343 -0.0935 -0.0404 0.0036 -0.0018 -0.0024 -0.0006 -0.0031 102. O 8 (px) 0.4108 -0.0966 -0.0285 -0.0112 0.0073 -0.0000 0.0193 0.0169 103. O 8 (py) -0.0905 0.4311 0.0151 -0.0105 -0.0000 0.0073 -0.0164 0.0195 104. O 8 (pz) -0.0269 0.0137 0.3663 0.0087 0.0196 0.0174 0.0004 -0.0002 105. O 8 (px) 0.2589 -0.0765 -0.0250 -0.0063 0.0038 -0.0008 0.0122 0.0088 106. O 8 (py) -0.0765 0.2744 0.0072 -0.0058 -0.0008 0.0041 -0.0109 0.0104 107. O 8 (pz) -0.0250 0.0072 0.2367 0.0058 0.0119 0.0108 0.0001 -0.0009 108. O 8 (d5) -0.0063 -0.0058 0.0058 0.0006 0.0002 0.0002 -0.0001 -0.0007 109. O 8 (d2) 0.0038 -0.0008 0.0119 0.0002 0.0008 0.0006 0.0003 0.0002 110. O 8 (d3) -0.0008 0.0041 0.0108 0.0002 0.0006 0.0006 -0.0002 0.0002 111. O 8 (d4) 0.0122 -0.0109 0.0001 -0.0001 0.0003 -0.0002 0.0010 0.0000 112. O 8 (d1) 0.0088 0.0104 -0.0009 -0.0007 0.0002 0.0002 0.0000 0.0012 113. C 9 (S) -0.0028 0.0041 -0.0017 -0.0000 -0.0000 0.0001 -0.0004 0.0002 114. C 9 (S) 0.0106 -0.0156 0.0063 0.0001 0.0003 -0.0002 0.0013 -0.0006 115. C 9 (S) -0.0029 -0.0012 -0.0074 -0.0001 -0.0004 -0.0007 0.0008 -0.0005 116. C 9 (px) -0.0068 -0.0065 0.0146 0.0002 0.0004 -0.0001 0.0008 -0.0001 117. C 9 (py) -0.0149 0.0169 -0.0015 0.0003 0.0001 0.0004 -0.0015 0.0011 118. C 9 (pz) -0.0003 0.0007 -0.0044 -0.0004 -0.0008 -0.0001 -0.0000 0.0003 119. C 9 (px) -0.0316 0.0122 0.0076 0.0006 -0.0001 0.0001 -0.0008 -0.0007 120. C 9 (py) 0.0193 -0.0216 0.0089 0.0004 0.0009 0.0003 0.0010 0.0002 121. C 9 (pz) 0.0097 -0.0115 -0.0136 -0.0003 -0.0008 -0.0007 0.0007 0.0000 122. C 9 (d5) 0.0012 -0.0003 -0.0002 0.0000 0.0001 -0.0000 0.0002 -0.0000 123. C 9 (d2) -0.0003 0.0010 -0.0002 -0.0000 0.0000 -0.0000 0.0001 0.0000 124. C 9 (d3) -0.0013 0.0017 -0.0002 -0.0000 -0.0000 0.0000 -0.0001 0.0001 125. C 9 (d4) 0.0022 -0.0017 0.0004 -0.0000 0.0000 -0.0001 0.0003 -0.0000 126. C 9 (d1) 0.0009 0.0011 0.0008 -0.0000 0.0001 -0.0000 0.0002 0.0000 127. H10 (S) 0.0050 -0.0021 0.0037 0.0002 0.0008 -0.0001 0.0007 -0.0004 128. H10 (S) -0.0049 0.0103 -0.0146 -0.0002 -0.0005 -0.0006 -0.0001 0.0000 129. H10 (px) 0.0003 -0.0001 0.0001 -0.0000 0.0000 -0.0000 0.0001 0.0000 130. H10 (py) -0.0005 0.0000 0.0006 0.0000 0.0000 0.0000 -0.0001 0.0000 131. H10 (pz) -0.0002 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0001 132. H11 (S) 0.0136 -0.0082 -0.0027 -0.0003 -0.0003 -0.0001 0.0009 -0.0007 133. H11 (S) -0.0281 0.0097 0.0152 0.0009 0.0001 0.0007 -0.0011 -0.0011 134. H11 (px) -0.0013 -0.0001 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0001 135. H11 (py) 0.0018 -0.0014 -0.0015 -0.0000 -0.0000 -0.0001 0.0001 -0.0000 136. H11 (pz) 0.0009 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0001 137. H12 (S) -0.0110 0.0080 -0.0036 0.0002 -0.0003 0.0002 -0.0013 0.0006 138. H12 (S) -0.0166 0.0100 -0.0090 0.0001 -0.0007 0.0001 -0.0019 0.0002 139. H12 (px) -0.0001 -0.0006 0.0003 0.0000 0.0000 -0.0000 0.0000 -0.0000 140. H12 (py) -0.0003 0.0007 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 141. H12 (pz) -0.0001 0.0002 0.0002 -0.0000 -0.0000 0.0000 -0.0000 0.0000 142. C13 (S) 0.0023 -0.0012 0.0010 -0.0000 0.0000 0.0001 -0.0001 0.0001 143. C13 (S) -0.0052 0.0046 -0.0021 0.0000 -0.0000 -0.0001 0.0002 -0.0001 144. C13 (S) -0.0096 -0.0010 -0.0175 0.0003 -0.0007 -0.0010 0.0004 -0.0010 145. C13 (px) 0.0125 -0.0039 0.0036 -0.0001 0.0001 0.0002 -0.0002 0.0002 146. C13 (py) -0.0008 0.0015 -0.0037 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 147. C13 (pz) -0.0007 -0.0008 0.0024 0.0001 -0.0000 0.0000 -0.0001 -0.0000 148. C13 (px) 0.0089 0.0041 0.0023 -0.0003 0.0002 0.0002 -0.0000 0.0006 149. C13 (py) -0.0022 0.0011 -0.0109 -0.0000 -0.0004 -0.0003 -0.0002 -0.0002 150. C13 (pz) -0.0041 -0.0039 0.0064 0.0004 0.0000 0.0000 -0.0000 -0.0005 151. C13 (d5) -0.0009 0.0006 0.0010 0.0000 0.0000 0.0000 -0.0000 -0.0000 152. C13 (d2) 0.0009 -0.0005 -0.0007 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 153. C13 (d3) -0.0005 0.0001 0.0005 0.0000 0.0000 0.0000 -0.0000 -0.0000 154. C13 (d4) 0.0017 -0.0008 0.0002 -0.0000 0.0000 -0.0000 0.0001 0.0000 155. C13 (d1) 0.0011 -0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 156. H14 (S) -0.0037 0.0032 0.0007 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 157. H14 (S) -0.0046 -0.0044 0.0127 0.0003 0.0001 0.0003 -0.0002 -0.0003 158. H14 (px) 0.0003 0.0002 -0.0004 -0.0000 0.0000 0.0000 -0.0000 0.0000 159. H14 (py) 0.0001 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 160. H14 (pz) -0.0002 -0.0001 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 161. H15 (S) 0.0105 -0.0032 0.0000 -0.0001 0.0001 0.0001 0.0000 0.0002 162. H15 (S) 0.0093 -0.0065 0.0039 -0.0000 0.0002 0.0001 0.0001 0.0002 163. H15 (px) 0.0006 -0.0005 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 164. H15 (py) -0.0002 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 165. H15 (pz) -0.0001 0.0001 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 166. H16 (S) -0.0028 0.0018 0.0003 0.0000 -0.0000 -0.0000 0.0000 -0.0001 167. H16 (S) -0.0017 -0.0005 -0.0092 -0.0000 -0.0003 -0.0001 -0.0003 -0.0002 168. H16 (px) 0.0002 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 169. H16 (py) -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 170. H16 (pz) 0.0002 0.0001 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 171. H17 (S) -0.0023 0.0298 -0.0318 -0.0006 -0.0006 -0.0007 0.0002 0.0007 172. H17 (S) 0.0040 0.0202 -0.0178 -0.0009 -0.0005 -0.0007 0.0004 0.0009 173. H17 (px) 0.0004 0.0005 0.0005 -0.0000 0.0000 0.0000 -0.0000 0.0001 174. H17 (py) -0.0010 0.0026 0.0021 -0.0000 0.0001 0.0001 0.0000 0.0001 175. H17 (pz) -0.0003 0.0005 0.0012 -0.0000 -0.0000 -0.0000 0.0000 0.0000 176. H18 (S) -0.0045 -0.0034 0.0324 0.0000 0.0003 0.0005 -0.0000 0.0003 177. H18 (S) -0.0080 -0.0015 0.0301 0.0003 0.0005 0.0007 -0.0004 -0.0000 178. H18 (px) -0.0021 -0.0003 -0.0002 0.0001 -0.0000 -0.0000 -0.0001 -0.0001 179. H18 (py) -0.0010 0.0008 -0.0003 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 180. H18 (pz) -0.0002 -0.0001 -0.0004 0.0000 0.0000 0.0000 -0.0000 -0.0000 AO 113 114 115 116 117 118 119 120 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0027 0.0045 0.0031 0.0080 -0.0088 -0.0012 0.0064 -0.0091 2. C 1 (S) 0.0044 -0.0104 -0.0110 -0.0192 0.0241 0.0042 -0.0176 0.0198 3. C 1 (S) 0.0159 -0.0259 -0.0246 -0.0322 0.0682 0.0222 -0.0113 0.0293 4. C 1 (px) -0.0042 0.0128 0.0263 0.0054 -0.0115 -0.0001 0.0124 -0.0056 5. C 1 (py) 0.0087 -0.0220 -0.0250 -0.0262 0.0341 0.0098 -0.0121 0.0152 6. C 1 (pz) 0.0029 -0.0054 -0.0107 -0.0168 0.0158 -0.0129 -0.0004 0.0189 7. C 1 (px) -0.0056 0.0044 -0.0063 0.0022 0.0089 0.0213 -0.0064 0.0131 8. C 1 (py) 0.0106 -0.0184 -0.0105 -0.0129 0.0306 0.0143 -0.0001 0.0043 9. C 1 (pz) 0.0006 -0.0006 -0.0050 -0.0013 0.0152 -0.0056 0.0020 0.0107 10. C 1 (d5) 0.0004 -0.0019 -0.0010 -0.0055 0.0029 -0.0020 -0.0027 0.0011 11. C 1 (d2) 0.0009 -0.0015 0.0028 -0.0031 0.0011 -0.0018 -0.0004 -0.0023 12. C 1 (d3) 0.0010 -0.0020 -0.0014 -0.0065 0.0001 -0.0009 -0.0039 0.0013 13. C 1 (d4) 0.0005 -0.0016 0.0026 0.0030 0.0023 0.0013 0.0075 -0.0054 14. C 1 (d1) 0.0017 -0.0028 -0.0015 -0.0110 0.0054 -0.0029 -0.0051 0.0043 15. C 2 (S) 0.0001 -0.0007 -0.0006 -0.0005 0.0023 -0.0008 -0.0010 -0.0022 16. C 2 (S) -0.0012 0.0009 0.0096 0.0057 -0.0062 0.0029 0.0066 0.0004 17. C 2 (S) 0.0071 -0.0138 -0.0061 -0.0167 -0.0077 -0.0024 0.0013 -0.0016 18. C 2 (px) 0.0014 -0.0025 -0.0054 -0.0050 0.0069 -0.0022 -0.0031 -0.0028 19. C 2 (py) 0.0023 -0.0079 -0.0161 -0.0064 0.0008 0.0002 0.0060 -0.0022 20. C 2 (pz) -0.0015 0.0009 0.0247 0.0074 0.0004 0.0056 0.0139 -0.0046 21. C 2 (px) 0.0043 -0.0151 -0.0194 0.0003 0.0007 0.0075 -0.0019 0.0021 22. C 2 (py) 0.0008 -0.0028 -0.0089 -0.0139 0.0041 -0.0010 -0.0003 0.0040 23. C 2 (pz) -0.0031 0.0059 0.0145 0.0089 0.0022 0.0062 0.0066 -0.0021 24. C 2 (d5) 0.0001 -0.0002 -0.0010 0.0001 0.0000 -0.0003 -0.0001 0.0006 25. C 2 (d2) -0.0000 0.0006 -0.0012 0.0009 -0.0003 0.0001 -0.0002 0.0008 26. C 2 (d3) 0.0002 -0.0001 -0.0006 -0.0006 0.0003 -0.0006 -0.0008 0.0008 27. C 2 (d4) -0.0002 0.0006 0.0027 0.0010 -0.0004 0.0001 0.0014 -0.0006 28. C 2 (d1) 0.0003 -0.0005 -0.0009 -0.0010 -0.0006 0.0000 -0.0009 -0.0002 29. C 3 (S) 0.0020 -0.0039 0.0050 -0.0091 0.0005 -0.0014 -0.0030 -0.0037 30. C 3 (S) -0.0049 0.0109 -0.0011 0.0291 -0.0004 0.0020 0.0090 0.0033 31. C 3 (S) -0.0054 0.0120 -0.0023 0.0335 -0.0056 0.0119 0.0128 -0.0017 32. C 3 (px) 0.0093 -0.0212 -0.0415 -0.0462 0.0008 -0.0030 -0.0244 0.0030 33. C 3 (py) -0.0023 0.0070 0.0060 0.0108 0.0007 -0.0017 -0.0012 0.0042 34. C 3 (pz) -0.0011 0.0016 0.0054 0.0037 -0.0031 -0.0004 0.0041 -0.0027 35. C 3 (px) 0.0006 -0.0023 0.0052 0.0026 0.0044 -0.0078 0.0002 -0.0025 36. C 3 (py) 0.0026 -0.0053 -0.0023 -0.0073 0.0018 -0.0053 0.0002 0.0020 37. C 3 (pz) -0.0017 0.0044 0.0020 0.0053 -0.0039 0.0017 -0.0000 -0.0010 38. C 3 (d5) 0.0001 -0.0006 0.0003 0.0007 -0.0002 -0.0006 0.0004 -0.0008 39. C 3 (d2) 0.0003 -0.0009 -0.0048 0.0009 0.0011 0.0013 0.0014 0.0027 40. C 3 (d3) -0.0003 0.0009 -0.0000 0.0010 -0.0001 -0.0001 -0.0003 0.0002 41. C 3 (d4) -0.0006 0.0019 0.0034 -0.0004 0.0005 0.0001 -0.0006 -0.0002 42. C 3 (d1) 0.0004 -0.0012 -0.0011 -0.0043 0.0006 0.0009 -0.0032 0.0010 43. C 4 (S) 0.0125 -0.0246 0.0032 -0.0617 0.0234 -0.0144 -0.0108 0.0028 44. C 4 (S) -0.0188 0.0357 0.0094 0.1425 -0.0505 0.0353 0.0388 -0.0124 45. C 4 (S) -0.0317 0.0772 0.0239 0.1075 -0.0587 0.0173 0.0082 0.0017 46. C 4 (px) 0.0533 -0.1119 -0.0440 -0.2573 0.1158 -0.0799 -0.0947 0.0431 47. C 4 (py) -0.0232 0.0491 0.0462 0.1262 -0.0239 0.0266 0.0537 -0.0308 48. C 4 (pz) 0.0188 -0.0469 -0.0136 -0.0882 0.0313 -0.0142 -0.0137 0.0059 49. C 4 (px) 0.0296 -0.0719 -0.0184 -0.1095 0.0514 -0.0612 -0.0339 0.0135 50. C 4 (py) -0.0080 0.0242 0.0216 0.0598 0.0149 0.0154 0.0282 -0.0086 51. C 4 (pz) 0.0148 -0.0338 -0.0079 -0.0413 0.0181 0.0074 -0.0014 -0.0030 52. C 4 (d5) 0.0045 -0.0073 -0.0052 -0.0004 0.0001 -0.0127 0.0013 0.0005 53. C 4 (d2) -0.0041 0.0069 0.0047 0.0094 -0.0036 -0.0158 0.0037 -0.0017 54. C 4 (d3) 0.0012 -0.0018 -0.0001 -0.0016 0.0004 0.0062 -0.0009 -0.0003 55. C 4 (d4) -0.0059 0.0102 0.0081 -0.0011 -0.0152 0.0034 -0.0016 -0.0062 56. C 4 (d1) 0.0058 -0.0096 -0.0037 -0.0126 -0.0138 -0.0036 -0.0046 -0.0068 57. O 5 (S) -0.0035 0.0078 0.0061 0.0154 0.0040 -0.0023 0.0000 0.0012 58. O 5 (S) 0.0077 -0.0176 -0.0164 -0.0371 -0.0091 0.0037 -0.0039 -0.0035 59. O 5 (S) 0.0131 -0.0296 -0.0279 -0.0668 -0.0217 0.0191 -0.0107 -0.0094 60. O 5 (px) -0.0131 0.0304 0.0399 0.0565 0.0037 -0.0024 0.0248 0.0035 61. O 5 (py) 0.0031 -0.0091 -0.0297 0.0001 -0.0027 -0.0112 0.0145 -0.0013 62. O 5 (pz) -0.0046 0.0130 0.0605 0.0090 -0.0153 -0.0079 -0.0062 -0.0340 63. O 5 (px) -0.0118 0.0224 0.0289 0.0451 0.0030 -0.0049 0.0150 0.0009 64. O 5 (py) 0.0034 -0.0089 -0.0209 -0.0099 -0.0014 -0.0135 0.0041 0.0002 65. O 5 (pz) -0.0058 0.0135 0.0424 0.0143 -0.0148 -0.0034 -0.0020 -0.0242 66. O 5 (d5) 0.0005 -0.0013 -0.0003 -0.0033 -0.0001 -0.0012 -0.0009 -0.0006 67. O 5 (d2) -0.0001 0.0006 0.0010 0.0002 -0.0004 -0.0008 -0.0001 -0.0002 68. O 5 (d3) -0.0001 0.0002 -0.0017 0.0012 -0.0006 0.0011 0.0008 0.0005 69. O 5 (d4) -0.0010 0.0022 0.0010 0.0069 -0.0017 0.0006 0.0030 -0.0009 70. O 5 (d1) 0.0002 -0.0007 -0.0015 -0.0006 -0.0007 -0.0002 -0.0006 -0.0001 71. O 6 (S) -0.0002 0.0001 0.0005 0.0016 0.0001 -0.0002 0.0012 -0.0001 72. O 6 (S) 0.0003 -0.0008 0.0027 -0.0025 -0.0002 -0.0003 -0.0004 -0.0005 73. O 6 (S) -0.0004 0.0016 0.0098 -0.0053 -0.0028 0.0033 -0.0000 -0.0020 74. O 6 (px) -0.0033 0.0077 0.0188 0.0181 -0.0008 0.0008 0.0139 -0.0050 75. O 6 (py) 0.0014 -0.0053 0.0065 -0.0038 0.0010 0.0014 0.0084 0.0007 76. O 6 (pz) 0.0011 -0.0023 -0.0255 -0.0042 0.0043 0.0032 -0.0040 0.0152 77. O 6 (px) -0.0023 0.0052 0.0096 0.0125 -0.0008 0.0007 0.0089 -0.0022 78. O 6 (py) 0.0012 -0.0046 0.0010 -0.0039 0.0015 0.0008 0.0041 0.0011 79. O 6 (pz) 0.0010 -0.0021 -0.0176 -0.0036 0.0037 0.0024 -0.0023 0.0109 80. O 6 (d5) -0.0000 0.0000 0.0003 0.0001 0.0000 0.0001 0.0003 0.0000 81. O 6 (d2) -0.0000 0.0000 0.0007 0.0001 -0.0000 0.0000 0.0002 -0.0004 82. O 6 (d3) -0.0001 0.0001 0.0010 0.0002 -0.0000 -0.0000 0.0002 -0.0003 83. O 6 (d4) -0.0001 0.0002 0.0004 0.0002 0.0001 -0.0001 0.0000 0.0002 84. O 6 (d1) 0.0001 -0.0001 -0.0010 -0.0002 0.0000 -0.0000 -0.0006 0.0002 85. O 7 (S) 0.0002 -0.0007 -0.0001 -0.0034 0.0019 -0.0001 -0.0033 0.0013 86. O 7 (S) -0.0005 0.0008 -0.0060 0.0078 -0.0026 0.0011 0.0056 -0.0053 87. O 7 (S) -0.0001 0.0000 -0.0078 0.0148 -0.0139 -0.0060 0.0122 -0.0166 88. O 7 (px) 0.0044 -0.0097 -0.0306 -0.0274 0.0152 -0.0047 -0.0312 0.0222 89. O 7 (py) -0.0045 0.0151 0.0224 0.0229 -0.0168 0.0025 0.0149 0.0014 90. O 7 (pz) -0.0036 0.0050 0.0376 0.0174 -0.0088 0.0073 0.0164 -0.0196 91. O 7 (px) 0.0017 -0.0063 -0.0221 -0.0178 0.0168 0.0022 -0.0202 0.0195 92. O 7 (py) -0.0061 0.0151 0.0180 0.0234 -0.0170 0.0025 0.0123 -0.0007 93. O 7 (pz) -0.0028 0.0033 0.0249 0.0131 -0.0084 0.0079 0.0113 -0.0151 94. O 7 (d5) 0.0001 -0.0004 0.0001 0.0001 0.0002 0.0001 0.0003 -0.0005 95. O 7 (d2) -0.0000 0.0001 -0.0001 0.0003 -0.0003 0.0003 -0.0003 -0.0000 96. O 7 (d3) -0.0002 0.0003 0.0015 0.0005 -0.0003 0.0002 0.0006 -0.0003 97. O 7 (d4) 0.0000 0.0000 0.0002 -0.0004 -0.0001 -0.0004 -0.0003 -0.0003 98. O 7 (d1) 0.0000 -0.0002 -0.0009 0.0000 -0.0004 -0.0002 -0.0005 0.0002 99. O 8 (S) -0.0009 0.0022 -0.0008 -0.0010 -0.0043 -0.0008 -0.0065 0.0011 100. O 8 (S) 0.0019 -0.0046 0.0072 0.0036 0.0085 -0.0004 0.0148 -0.0024 101. O 8 (S) 0.0002 -0.0049 0.0091 0.0096 0.0174 0.0124 0.0223 -0.0006 102. O 8 (px) -0.0046 0.0161 -0.0046 -0.0127 -0.0192 -0.0005 -0.0491 0.0300 103. O 8 (py) 0.0085 -0.0273 -0.0061 -0.0113 0.0268 0.0005 0.0157 -0.0307 104. O 8 (pz) -0.0023 0.0089 -0.0121 0.0192 0.0020 -0.0108 0.0102 0.0159 105. O 8 (px) -0.0028 0.0106 -0.0029 -0.0068 -0.0149 -0.0003 -0.0316 0.0193 106. O 8 (py) 0.0041 -0.0156 -0.0012 -0.0065 0.0169 0.0007 0.0122 -0.0216 107. O 8 (pz) -0.0017 0.0063 -0.0074 0.0146 -0.0015 -0.0044 0.0076 0.0089 108. O 8 (d5) -0.0000 0.0001 -0.0001 0.0002 0.0003 -0.0004 0.0006 0.0004 109. O 8 (d2) -0.0000 0.0003 -0.0004 0.0004 0.0001 -0.0008 -0.0001 0.0009 110. O 8 (d3) 0.0001 -0.0002 -0.0007 -0.0001 0.0004 -0.0001 0.0001 0.0003 111. O 8 (d4) -0.0004 0.0013 0.0008 0.0008 -0.0015 -0.0000 -0.0008 0.0010 112. O 8 (d1) 0.0002 -0.0006 -0.0005 -0.0001 0.0011 0.0003 -0.0007 0.0002 113. C 9 (S) 2.0576 -0.0843 -0.1107 0.0018 -0.0008 0.0011 0.0082 -0.0024 114. C 9 (S) -0.0843 0.2963 0.1512 0.0007 -0.0009 -0.0020 -0.0257 0.0101 115. C 9 (S) -0.1107 0.1512 0.0943 -0.0025 -0.0007 -0.0137 -0.0104 -0.0006 116. C 9 (px) 0.0018 0.0007 -0.0025 0.3811 0.0110 -0.0076 0.1456 -0.0009 117. C 9 (py) -0.0008 -0.0009 -0.0007 0.0110 0.3969 0.0034 0.0069 0.1536 118. C 9 (pz) 0.0011 -0.0020 -0.0137 -0.0076 0.0034 0.3982 -0.0083 0.0006 119. C 9 (px) 0.0082 -0.0257 -0.0104 0.1456 0.0069 -0.0083 0.0638 -0.0039 120. C 9 (py) -0.0024 0.0101 -0.0006 -0.0009 0.1536 0.0006 -0.0039 0.0668 121. C 9 (pz) 0.0015 -0.0039 -0.0060 -0.0066 -0.0013 0.1653 -0.0059 0.0007 122. C 9 (d5) 0.0008 -0.0006 0.0006 -0.0044 0.0007 -0.0159 -0.0011 0.0003 123. C 9 (d2) -0.0008 0.0002 0.0004 0.0099 0.0005 -0.0021 0.0042 -0.0001 124. C 9 (d3) 0.0004 -0.0002 0.0003 0.0014 0.0118 -0.0001 0.0005 0.0042 125. C 9 (d4) -0.0015 0.0014 0.0011 0.0093 -0.0116 -0.0013 0.0032 -0.0045 126. C 9 (d1) 0.0014 -0.0010 0.0003 -0.0141 -0.0022 0.0009 -0.0050 -0.0010 127. H10 (S) -0.0718 0.1404 0.0847 -0.0296 0.0022 -0.3454 -0.0176 0.0064 128. H10 (S) -0.0027 0.0127 0.0105 -0.0200 0.0034 -0.1307 -0.0041 0.0015 129. H10 (px) -0.0006 0.0013 0.0005 0.0104 0.0013 -0.0040 0.0039 0.0005 130. H10 (py) -0.0001 -0.0001 -0.0002 0.0014 0.0132 0.0008 0.0005 0.0052 131. H10 (pz) -0.0123 0.0177 0.0096 -0.0039 0.0008 -0.0142 -0.0027 0.0009 132. H11 (S) -0.0715 0.1391 0.0696 -0.2484 -0.2066 0.1335 -0.1099 -0.0727 133. H11 (S) -0.0027 0.0123 0.0048 -0.0976 -0.0736 0.0510 -0.0353 -0.0294 134. H11 (px) -0.0086 0.0125 0.0065 -0.0037 -0.0109 0.0070 -0.0024 -0.0040 135. H11 (py) -0.0078 0.0109 0.0053 -0.0112 0.0030 0.0069 -0.0055 0.0019 136. H11 (pz) 0.0048 -0.0066 -0.0038 0.0062 0.0059 0.0098 0.0026 0.0021 137. H12 (S) -0.0721 0.1389 0.0672 -0.0324 0.3235 0.1263 -0.0244 0.1304 138. H12 (S) -0.0038 0.0133 0.0038 -0.0167 0.1281 0.0511 -0.0067 0.0486 139. H12 (px) -0.0009 0.0016 0.0007 0.0108 0.0040 0.0003 0.0040 0.0015 140. H12 (py) 0.0117 -0.0166 -0.0084 0.0040 -0.0110 -0.0090 0.0030 -0.0049 141. H12 (pz) 0.0045 -0.0063 -0.0037 0.0004 -0.0082 0.0102 0.0005 -0.0034 142. C13 (S) 0.0002 -0.0002 -0.0051 -0.0003 0.0000 0.0003 -0.0020 0.0011 143. C13 (S) -0.0002 -0.0010 0.0142 0.0025 -0.0003 -0.0003 0.0064 -0.0037 144. C13 (S) -0.0051 0.0142 0.0258 0.0011 0.0015 -0.0045 0.0047 -0.0045 145. C13 (px) 0.0003 -0.0025 -0.0011 -0.0020 -0.0011 0.0016 0.0019 0.0005 146. C13 (py) -0.0000 0.0003 -0.0015 -0.0011 0.0017 -0.0010 -0.0040 -0.0008 147. C13 (pz) 0.0003 -0.0003 -0.0045 -0.0016 0.0010 -0.0016 -0.0027 0.0006 148. C13 (px) 0.0020 -0.0064 -0.0047 0.0019 -0.0040 0.0027 0.0020 -0.0011 149. C13 (py) -0.0011 0.0037 0.0045 0.0005 -0.0008 -0.0006 -0.0011 -0.0028 150. C13 (pz) -0.0004 0.0023 0.0011 0.0001 0.0003 -0.0022 -0.0004 0.0003 151. C13 (d5) -0.0001 0.0000 0.0009 0.0005 -0.0001 0.0002 0.0006 -0.0002 152. C13 (d2) 0.0001 -0.0003 -0.0011 -0.0004 0.0001 -0.0001 -0.0004 0.0002 153. C13 (d3) 0.0000 -0.0000 0.0001 -0.0001 0.0001 -0.0000 -0.0001 0.0000 154. C13 (d4) -0.0001 0.0004 0.0006 -0.0000 0.0000 -0.0000 -0.0004 0.0002 155. C13 (d1) -0.0000 -0.0001 0.0003 -0.0000 0.0001 0.0002 -0.0002 0.0002 156. H14 (S) -0.0005 0.0001 0.0128 0.0038 -0.0011 0.0020 0.0069 -0.0026 157. H14 (S) -0.0005 0.0014 0.0055 0.0024 0.0000 0.0003 0.0026 -0.0002 158. H14 (px) 0.0000 -0.0000 0.0000 -0.0001 -0.0001 0.0000 0.0001 -0.0001 159. H14 (py) -0.0000 0.0000 0.0001 0.0002 0.0001 -0.0001 -0.0001 -0.0000 160. H14 (pz) -0.0000 -0.0000 0.0009 0.0001 -0.0000 0.0000 0.0004 -0.0002 161. H15 (S) 0.0001 -0.0017 0.0030 -0.0020 0.0010 -0.0006 -0.0003 -0.0004 162. H15 (S) -0.0001 0.0002 -0.0018 -0.0016 0.0021 -0.0003 -0.0020 0.0028 163. H15 (px) -0.0000 -0.0000 -0.0006 -0.0002 -0.0000 0.0001 -0.0003 0.0002 164. H15 (py) -0.0000 0.0002 -0.0003 0.0003 0.0000 0.0000 -0.0001 0.0001 165. H15 (pz) 0.0000 -0.0000 -0.0005 -0.0001 -0.0000 -0.0000 -0.0002 0.0001 166. H16 (S) 0.0002 -0.0015 0.0051 0.0005 -0.0014 0.0000 0.0058 -0.0015 167. H16 (S) 0.0006 -0.0018 -0.0023 -0.0039 0.0004 0.0006 0.0000 -0.0005 168. H16 (px) 0.0000 0.0000 0.0000 -0.0001 -0.0002 -0.0000 0.0000 -0.0000 169. H16 (py) -0.0000 -0.0001 0.0007 -0.0001 0.0000 0.0000 0.0004 -0.0001 170. H16 (pz) -0.0000 -0.0000 -0.0006 -0.0000 0.0001 -0.0001 -0.0003 0.0001 171. H17 (S) 0.0096 -0.0313 -0.0146 -0.0264 0.0099 -0.0386 0.0003 0.0040 172. H17 (S) 0.0048 -0.0130 -0.0083 -0.0273 0.0050 -0.0487 -0.0047 0.0030 173. H17 (px) 0.0003 -0.0009 -0.0006 -0.0065 0.0027 -0.0013 -0.0027 0.0012 174. H17 (py) -0.0005 0.0010 0.0010 0.0041 -0.0021 0.0009 0.0017 -0.0014 175. H17 (pz) 0.0004 -0.0001 0.0001 -0.0014 0.0006 -0.0025 -0.0004 -0.0000 176. H18 (S) -0.0011 -0.0001 0.0212 0.0052 -0.0020 0.0041 0.0127 -0.0005 177. H18 (S) -0.0006 0.0000 0.0036 0.0010 -0.0003 -0.0025 0.0033 0.0011 178. H18 (px) -0.0000 0.0005 0.0007 0.0000 0.0002 0.0001 0.0001 -0.0001 179. H18 (py) 0.0001 -0.0004 -0.0003 0.0000 -0.0000 -0.0002 0.0003 -0.0002 180. H18 (pz) 0.0003 -0.0002 -0.0016 -0.0007 0.0005 -0.0004 -0.0010 0.0002 AO 121 122 123 124 125 126 127 128 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0025 0.0009 0.0013 0.0000 0.0011 0.0017 0.0046 0.0046 2. C 1 (S) 0.0035 -0.0026 -0.0030 0.0009 -0.0032 -0.0038 -0.0122 -0.0129 3. C 1 (S) 0.0054 -0.0026 -0.0029 0.0018 -0.0057 -0.0029 -0.0320 -0.0133 4. C 1 (px) 0.0099 0.0017 0.0005 -0.0011 0.0017 0.0015 0.0075 0.0084 5. C 1 (py) 0.0077 -0.0058 -0.0055 0.0024 -0.0064 -0.0078 -0.0276 -0.0167 6. C 1 (pz) -0.0111 -0.0001 -0.0010 -0.0007 -0.0026 -0.0020 0.0066 -0.0065 7. C 1 (px) 0.0130 -0.0005 -0.0001 -0.0002 0.0003 -0.0001 -0.0157 -0.0038 8. C 1 (py) 0.0024 -0.0014 -0.0010 0.0013 -0.0027 -0.0009 -0.0197 -0.0041 9. C 1 (pz) -0.0075 0.0001 -0.0002 -0.0001 -0.0011 -0.0005 0.0035 -0.0037 10. C 1 (d5) -0.0002 0.0003 0.0002 -0.0000 -0.0002 0.0001 0.0020 0.0024 11. C 1 (d2) 0.0005 0.0001 -0.0000 0.0001 -0.0000 0.0001 0.0013 0.0029 12. C 1 (d3) 0.0011 0.0003 0.0003 -0.0002 -0.0000 -0.0000 0.0012 0.0023 13. C 1 (d4) -0.0020 0.0001 0.0004 0.0001 -0.0003 0.0004 -0.0008 0.0021 14. C 1 (d1) -0.0007 0.0004 -0.0001 0.0001 -0.0001 0.0007 0.0024 0.0005 15. C 2 (S) -0.0012 -0.0001 -0.0001 0.0002 -0.0002 -0.0003 0.0008 0.0001 16. C 2 (S) 0.0039 -0.0001 0.0003 -0.0004 0.0008 0.0005 -0.0030 -0.0005 17. C 2 (S) -0.0002 -0.0004 -0.0001 -0.0011 0.0011 0.0010 -0.0048 0.0044 18. C 2 (px) -0.0041 -0.0002 -0.0002 0.0004 -0.0010 -0.0010 0.0016 0.0012 19. C 2 (py) -0.0056 -0.0009 -0.0008 -0.0003 -0.0011 -0.0003 -0.0055 0.0017 20. C 2 (pz) 0.0030 -0.0011 -0.0004 0.0005 0.0003 -0.0009 -0.0061 -0.0058 21. C 2 (px) 0.0007 -0.0007 -0.0008 0.0001 -0.0005 -0.0003 -0.0144 -0.0045 22. C 2 (py) -0.0022 0.0002 0.0004 -0.0008 -0.0002 0.0005 0.0012 0.0046 23. C 2 (pz) 0.0041 -0.0003 0.0002 0.0004 -0.0000 -0.0005 -0.0027 -0.0016 24. C 2 (d5) -0.0006 0.0000 0.0001 -0.0001 0.0000 -0.0000 0.0003 -0.0004 25. C 2 (d2) -0.0001 0.0001 0.0001 -0.0000 0.0000 0.0001 0.0003 -0.0003 26. C 2 (d3) -0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0004 -0.0005 27. C 2 (d4) 0.0006 0.0001 0.0001 -0.0001 0.0002 0.0002 0.0005 0.0005 28. C 2 (d1) 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0001 -0.0002 0.0002 29. C 3 (S) 0.0038 0.0001 0.0000 -0.0003 0.0000 0.0003 0.0002 0.0022 30. C 3 (S) -0.0048 -0.0002 0.0001 0.0008 0.0001 -0.0008 0.0009 -0.0037 31. C 3 (S) -0.0005 -0.0008 -0.0003 0.0003 -0.0012 -0.0014 -0.0081 -0.0060 32. C 3 (px) -0.0055 -0.0005 -0.0008 -0.0012 0.0001 0.0012 -0.0070 0.0020 33. C 3 (py) -0.0035 0.0003 0.0004 0.0002 0.0008 -0.0003 0.0041 -0.0059 34. C 3 (pz) 0.0014 -0.0006 -0.0008 0.0004 -0.0004 -0.0003 -0.0025 -0.0041 35. C 3 (px) -0.0000 -0.0001 -0.0002 0.0006 0.0002 -0.0005 0.0043 0.0023 36. C 3 (py) -0.0019 0.0001 0.0003 -0.0006 0.0002 -0.0001 0.0025 0.0032 37. C 3 (pz) 0.0007 -0.0007 -0.0009 0.0005 -0.0003 -0.0004 -0.0026 -0.0056 38. C 3 (d5) -0.0006 -0.0001 0.0001 -0.0000 0.0001 -0.0001 -0.0001 -0.0004 39. C 3 (d2) 0.0016 0.0001 0.0002 -0.0002 -0.0001 -0.0001 -0.0006 0.0037 40. C 3 (d3) 0.0004 0.0001 0.0001 0.0000 -0.0000 -0.0000 0.0006 0.0003 41. C 3 (d4) 0.0006 0.0002 -0.0000 0.0002 -0.0002 -0.0000 0.0015 0.0000 42. C 3 (d1) 0.0020 -0.0001 -0.0003 0.0003 0.0005 0.0005 -0.0012 0.0000 43. C 4 (S) -0.0099 0.0024 -0.0043 0.0013 -0.0049 0.0053 0.0049 0.0042 44. C 4 (S) 0.0218 -0.0040 0.0077 -0.0022 0.0083 -0.0094 -0.0248 -0.0118 45. C 4 (S) 0.0200 -0.0039 0.0033 -0.0022 0.0064 -0.0089 0.0064 -0.0161 46. C 4 (px) -0.0235 0.0054 -0.0066 0.0045 -0.0063 0.0095 0.0400 0.0322 47. C 4 (py) 0.0068 0.0003 0.0066 0.0004 0.0106 0.0039 -0.0055 -0.0032 48. C 4 (pz) -0.0080 0.0111 0.0114 -0.0050 -0.0016 0.0059 0.0278 0.0532 49. C 4 (px) -0.0189 0.0035 -0.0024 0.0020 -0.0031 0.0037 0.0292 0.0220 50. C 4 (py) -0.0002 -0.0001 0.0030 0.0009 0.0028 0.0011 -0.0042 -0.0032 51. C 4 (pz) -0.0010 0.0039 0.0043 -0.0015 -0.0011 0.0032 -0.0065 0.0159 52. C 4 (d5) -0.0047 0.0010 0.0006 -0.0003 -0.0000 0.0002 0.0092 0.0077 53. C 4 (d2) -0.0077 0.0008 0.0007 -0.0003 0.0001 -0.0004 0.0167 0.0051 54. C 4 (d3) 0.0025 -0.0003 -0.0002 0.0001 -0.0005 -0.0002 -0.0063 -0.0030 55. C 4 (d4) 0.0025 0.0001 0.0000 -0.0002 0.0008 0.0005 0.0023 -0.0003 56. C 4 (d1) -0.0016 0.0001 -0.0003 -0.0002 0.0006 0.0009 -0.0009 0.0001 57. O 5 (S) 0.0030 0.0006 0.0006 -0.0001 -0.0011 -0.0004 0.0057 -0.0003 58. O 5 (S) -0.0040 -0.0012 -0.0015 -0.0001 0.0017 0.0016 -0.0110 0.0013 59. O 5 (S) 0.0009 -0.0012 -0.0018 -0.0011 0.0008 0.0027 -0.0262 0.0020 60. O 5 (px) -0.0033 0.0027 0.0019 0.0002 -0.0044 -0.0032 0.0192 -0.0016 61. O 5 (py) -0.0265 0.0013 0.0021 -0.0049 -0.0060 -0.0033 0.0043 0.0024 62. O 5 (pz) -0.0133 -0.0015 -0.0009 0.0031 0.0025 0.0009 0.0016 -0.0431 63. O 5 (px) -0.0012 0.0011 0.0011 0.0007 -0.0014 -0.0023 0.0139 -0.0032 64. O 5 (py) -0.0194 0.0007 0.0007 -0.0030 -0.0042 -0.0023 0.0063 0.0013 65. O 5 (pz) -0.0091 -0.0014 -0.0008 0.0020 0.0016 0.0000 0.0003 -0.0318 66. O 5 (d5) -0.0010 0.0002 0.0001 -0.0001 -0.0001 0.0001 0.0010 0.0006 67. O 5 (d2) -0.0005 -0.0000 -0.0002 0.0001 -0.0002 -0.0001 0.0005 -0.0008 68. O 5 (d3) 0.0004 -0.0001 -0.0001 -0.0001 -0.0002 -0.0001 -0.0009 0.0004 69. O 5 (d4) -0.0006 -0.0000 0.0003 -0.0001 0.0001 -0.0002 -0.0001 -0.0005 70. O 5 (d1) -0.0001 -0.0002 -0.0000 -0.0000 0.0002 -0.0001 -0.0005 -0.0003 71. O 6 (S) -0.0000 0.0000 0.0001 -0.0000 -0.0001 -0.0002 0.0002 0.0004 72. O 6 (S) 0.0013 -0.0000 -0.0001 0.0000 0.0002 0.0003 0.0000 0.0000 73. O 6 (S) 0.0047 0.0002 -0.0001 0.0001 0.0001 0.0007 -0.0009 -0.0008 74. O 6 (px) 0.0078 0.0013 0.0012 -0.0004 -0.0024 -0.0016 0.0056 0.0069 75. O 6 (py) 0.0067 -0.0007 -0.0005 -0.0000 0.0010 0.0009 -0.0040 0.0067 76. O 6 (pz) 0.0083 0.0011 0.0006 -0.0005 0.0003 0.0008 0.0001 0.0156 77. O 6 (px) 0.0041 0.0009 0.0009 -0.0005 -0.0017 -0.0011 0.0037 0.0046 78. O 6 (py) 0.0039 -0.0006 -0.0005 0.0001 0.0008 0.0007 -0.0032 0.0044 79. O 6 (pz) 0.0064 0.0010 0.0007 -0.0005 0.0002 0.0007 0.0007 0.0127 80. O 6 (d5) 0.0004 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0003 81. O 6 (d2) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0001 82. O 6 (d3) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0003 83. O 6 (d4) -0.0000 -0.0000 -0.0000 0.0000 0.0001 0.0000 0.0001 -0.0002 84. O 6 (d1) -0.0005 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0003 85. O 7 (S) -0.0002 -0.0000 -0.0002 0.0000 0.0003 0.0002 -0.0001 -0.0009 86. O 7 (S) -0.0033 -0.0002 0.0003 0.0000 -0.0005 -0.0004 -0.0008 0.0009 87. O 7 (S) -0.0114 -0.0003 0.0005 0.0002 -0.0006 -0.0004 0.0042 0.0014 88. O 7 (px) -0.0017 -0.0008 -0.0014 0.0008 -0.0015 -0.0010 -0.0016 -0.0083 89. O 7 (py) 0.0068 0.0026 0.0026 -0.0016 0.0032 0.0036 0.0081 0.0012 90. O 7 (pz) 0.0131 -0.0004 -0.0000 0.0003 0.0008 -0.0004 -0.0068 0.0103 91. O 7 (px) 0.0019 -0.0006 -0.0010 0.0004 -0.0014 -0.0010 -0.0054 -0.0062 92. O 7 (py) 0.0049 0.0018 0.0020 -0.0012 0.0027 0.0025 0.0066 -0.0002 93. O 7 (pz) 0.0106 -0.0004 -0.0001 0.0002 0.0007 -0.0003 -0.0074 0.0070 94. O 7 (d5) -0.0001 -0.0001 -0.0000 0.0000 -0.0001 -0.0001 -0.0003 0.0001 95. O 7 (d2) 0.0002 -0.0000 0.0000 0.0000 0.0001 0.0000 -0.0002 -0.0001 96. O 7 (d3) 0.0005 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0001 0.0002 97. O 7 (d4) -0.0003 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0004 0.0002 98. O 7 (d1) -0.0003 0.0000 0.0001 -0.0000 0.0001 0.0001 0.0001 0.0001 99. O 8 (S) -0.0003 0.0001 -0.0007 -0.0003 -0.0003 -0.0000 0.0016 -0.0023 100. O 8 (S) 0.0020 0.0004 0.0013 0.0002 0.0006 0.0004 -0.0014 0.0051 101. O 8 (S) 0.0093 -0.0001 0.0014 0.0005 0.0006 0.0003 -0.0126 0.0042 102. O 8 (px) 0.0137 0.0022 0.0000 -0.0019 0.0036 0.0021 0.0089 -0.0059 103. O 8 (py) -0.0182 -0.0008 0.0013 0.0026 -0.0030 0.0012 -0.0050 0.0136 104. O 8 (pz) -0.0231 -0.0000 -0.0002 -0.0004 0.0002 0.0010 0.0093 -0.0207 105. O 8 (px) 0.0097 0.0012 -0.0003 -0.0013 0.0022 0.0009 0.0050 -0.0049 106. O 8 (py) -0.0115 -0.0003 0.0010 0.0017 -0.0017 0.0011 -0.0021 0.0103 107. O 8 (pz) -0.0136 -0.0002 -0.0002 -0.0002 0.0004 0.0008 0.0037 -0.0146 108. O 8 (d5) -0.0003 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0002 -0.0002 109. O 8 (d2) -0.0008 0.0001 0.0000 -0.0000 0.0000 0.0001 0.0008 -0.0005 110. O 8 (d3) -0.0007 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 -0.0001 -0.0006 111. O 8 (d4) 0.0007 0.0002 0.0001 -0.0001 0.0003 0.0002 0.0007 -0.0001 112. O 8 (d1) 0.0000 -0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0004 0.0000 113. C 9 (S) 0.0015 0.0008 -0.0008 0.0004 -0.0015 0.0014 -0.0718 -0.0027 114. C 9 (S) -0.0039 -0.0006 0.0002 -0.0002 0.0014 -0.0010 0.1404 0.0127 115. C 9 (S) -0.0060 0.0006 0.0004 0.0003 0.0011 0.0003 0.0847 0.0105 116. C 9 (px) -0.0066 -0.0044 0.0099 0.0014 0.0093 -0.0141 -0.0296 -0.0200 117. C 9 (py) -0.0013 0.0007 0.0005 0.0118 -0.0116 -0.0022 0.0022 0.0034 118. C 9 (pz) 0.1653 -0.0159 -0.0021 -0.0001 -0.0013 0.0009 -0.3454 -0.1307 119. C 9 (px) -0.0059 -0.0011 0.0042 0.0005 0.0032 -0.0050 -0.0176 -0.0041 120. C 9 (py) 0.0007 0.0003 -0.0001 0.0042 -0.0045 -0.0010 0.0064 0.0015 121. C 9 (pz) 0.0715 -0.0065 -0.0010 -0.0001 -0.0003 0.0005 -0.1444 -0.0530 122. C 9 (d5) -0.0065 0.0010 0.0003 -0.0001 -0.0000 0.0003 0.0146 0.0066 123. C 9 (d2) -0.0010 0.0003 0.0008 -0.0002 0.0004 -0.0003 0.0020 0.0018 124. C 9 (d3) -0.0001 -0.0001 -0.0002 0.0005 -0.0003 -0.0001 -0.0003 -0.0006 125. C 9 (d4) -0.0003 -0.0000 0.0004 -0.0003 0.0009 -0.0002 0.0009 0.0001 126. C 9 (d1) 0.0005 0.0003 -0.0003 -0.0001 -0.0002 0.0008 0.0004 0.0008 127. H10 (S) -0.1444 0.0146 0.0020 -0.0003 0.0009 0.0004 0.3708 0.1251 128. H10 (S) -0.0530 0.0066 0.0018 -0.0006 0.0001 0.0008 0.1251 0.0540 129. H10 (px) -0.0017 0.0001 0.0003 0.0001 0.0003 -0.0004 0.0032 0.0010 130. H10 (py) 0.0002 -0.0000 0.0000 0.0004 -0.0004 -0.0001 -0.0007 -0.0003 131. H10 (pz) -0.0061 0.0006 -0.0000 0.0000 -0.0000 0.0000 0.0211 0.0057 132. H11 (S) 0.0572 -0.0033 -0.0073 -0.0068 0.0005 0.0101 -0.0302 -0.0268 133. H11 (S) 0.0204 -0.0012 -0.0029 -0.0024 -0.0002 0.0043 -0.0305 -0.0109 134. H11 (px) 0.0027 -0.0003 -0.0001 -0.0003 0.0003 0.0002 0.0001 -0.0017 135. H11 (py) 0.0029 -0.0002 -0.0003 0.0000 -0.0003 0.0003 0.0003 -0.0010 136. H11 (pz) 0.0041 -0.0005 0.0001 0.0002 -0.0001 -0.0002 -0.0123 -0.0041 137. H12 (S) 0.0487 -0.0047 -0.0017 0.0095 -0.0107 -0.0011 -0.0367 -0.0319 138. H12 (S) 0.0186 -0.0024 -0.0014 0.0039 -0.0052 -0.0009 -0.0365 -0.0169 139. H12 (px) -0.0001 -0.0002 0.0003 0.0001 0.0001 -0.0004 -0.0006 -0.0008 140. H12 (py) -0.0035 0.0003 0.0001 -0.0003 0.0004 -0.0001 -0.0008 0.0018 141. H12 (pz) 0.0043 -0.0004 -0.0001 -0.0002 0.0002 0.0001 -0.0121 -0.0039 142. C13 (S) -0.0004 -0.0001 -0.0001 -0.0000 -0.0001 -0.0000 -0.0005 -0.0005 143. C13 (S) 0.0023 0.0000 0.0003 0.0000 0.0004 -0.0001 0.0001 0.0014 144. C13 (S) 0.0011 0.0009 0.0011 -0.0001 0.0006 0.0003 0.0128 0.0055 145. C13 (px) -0.0001 -0.0005 -0.0004 -0.0001 0.0000 0.0000 -0.0038 -0.0024 146. C13 (py) -0.0003 0.0001 0.0001 0.0001 -0.0000 -0.0001 0.0011 -0.0000 147. C13 (pz) -0.0022 0.0002 0.0001 0.0000 -0.0000 0.0002 0.0020 0.0003 148. C13 (px) 0.0004 -0.0006 -0.0004 -0.0001 0.0004 0.0002 -0.0069 -0.0026 149. C13 (py) -0.0003 0.0002 0.0002 0.0000 -0.0002 -0.0002 0.0026 0.0002 150. C13 (pz) -0.0016 0.0002 0.0001 0.0001 0.0003 0.0002 0.0033 -0.0001 151. C13 (d5) 0.0002 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0003 -0.0002 152. C13 (d2) -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0001 153. C13 (d3) -0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 154. C13 (d4) 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0003 -0.0000 155. C13 (d1) 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0002 156. H14 (S) 0.0033 -0.0003 0.0000 0.0000 0.0003 -0.0002 -0.0023 -0.0004 157. H14 (S) -0.0001 -0.0002 -0.0001 0.0001 -0.0000 -0.0002 -0.0004 -0.0029 158. H14 (px) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.0000 159. H14 (py) -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0001 -0.0001 160. H14 (pz) 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 161. H15 (S) 0.0002 -0.0002 -0.0000 0.0000 0.0002 -0.0001 -0.0004 -0.0009 162. H15 (S) 0.0006 0.0002 0.0000 -0.0000 -0.0003 -0.0002 0.0010 0.0005 163. H15 (px) -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 -0.0002 164. H15 (py) 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0001 0.0001 165. H15 (pz) -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 166. H16 (S) 0.0001 -0.0000 0.0001 -0.0002 0.0000 0.0001 -0.0005 0.0012 167. H16 (S) -0.0006 -0.0002 -0.0002 -0.0001 -0.0005 -0.0002 -0.0013 0.0005 168. H16 (px) -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0001 169. H16 (py) 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0001 170. H16 (pz) -0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0001 0.0000 171. H17 (S) -0.0117 0.0095 0.0132 -0.0052 0.0025 0.0013 0.0484 0.0602 172. H17 (S) -0.0181 0.0053 0.0042 -0.0019 0.0003 0.0017 0.0492 0.0379 173. H17 (px) -0.0005 0.0001 -0.0003 0.0001 -0.0002 0.0002 0.0012 0.0004 174. H17 (py) 0.0002 -0.0000 0.0001 -0.0000 0.0003 0.0001 -0.0006 -0.0004 175. H17 (pz) -0.0014 -0.0002 -0.0008 0.0003 -0.0003 0.0002 0.0010 -0.0012 176. H18 (S) 0.0027 -0.0008 -0.0001 0.0001 0.0006 -0.0003 -0.0046 -0.0056 177. H18 (S) -0.0025 -0.0000 0.0002 -0.0001 0.0002 -0.0001 0.0024 -0.0017 178. H18 (px) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0001 -0.0001 179. H18 (py) -0.0003 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0000 180. H18 (pz) -0.0004 0.0001 0.0000 -0.0000 -0.0001 0.0000 0.0004 0.0003 AO 129 130 131 132 133 134 135 136 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0004 -0.0001 0.0004 0.0028 0.0040 0.0006 0.0000 -0.0001 2. C 1 (S) -0.0009 0.0007 -0.0007 -0.0068 -0.0125 -0.0015 0.0006 0.0007 3. C 1 (S) -0.0013 0.0022 -0.0016 -0.0214 -0.0040 -0.0023 0.0010 0.0015 4. C 1 (px) 0.0003 -0.0008 0.0006 0.0091 0.0096 0.0012 0.0001 -0.0009 5. C 1 (py) -0.0018 0.0015 -0.0007 -0.0146 -0.0033 -0.0017 0.0012 0.0005 6. C 1 (pz) -0.0011 0.0012 0.0002 -0.0043 0.0115 0.0000 -0.0000 -0.0005 7. C 1 (px) 0.0003 0.0004 -0.0005 0.0024 -0.0049 -0.0002 0.0009 0.0008 8. C 1 (py) -0.0006 0.0008 -0.0011 -0.0117 0.0008 -0.0010 -0.0001 0.0008 9. C 1 (pz) -0.0002 0.0008 0.0001 -0.0077 0.0034 -0.0001 -0.0003 0.0000 10. C 1 (d5) -0.0001 0.0001 0.0000 -0.0003 -0.0018 -0.0003 0.0002 -0.0000 11. C 1 (d2) -0.0000 -0.0001 0.0001 0.0001 -0.0017 -0.0002 0.0001 -0.0000 12. C 1 (d3) -0.0001 -0.0000 -0.0001 0.0019 -0.0017 -0.0002 0.0003 -0.0001 13. C 1 (d4) 0.0001 -0.0001 -0.0000 -0.0024 0.0050 0.0003 -0.0005 -0.0001 14. C 1 (d1) -0.0003 0.0002 -0.0001 0.0023 0.0012 -0.0002 0.0002 -0.0001 15. C 2 (S) -0.0000 0.0002 0.0001 -0.0023 -0.0004 0.0001 -0.0001 0.0001 16. C 2 (S) 0.0002 -0.0003 -0.0002 0.0026 -0.0005 -0.0001 0.0000 0.0000 17. C 2 (S) -0.0002 -0.0004 -0.0004 0.0130 0.0112 -0.0009 0.0004 -0.0004 18. C 2 (px) -0.0001 0.0002 0.0001 -0.0035 0.0023 0.0002 -0.0002 -0.0001 19. C 2 (py) -0.0002 0.0001 0.0001 0.0033 0.0114 -0.0002 0.0003 -0.0003 20. C 2 (pz) 0.0001 0.0001 -0.0001 -0.0025 0.0032 0.0004 -0.0002 0.0002 21. C 2 (px) 0.0000 0.0001 -0.0011 -0.0048 0.0033 -0.0004 -0.0006 0.0005 22. C 2 (py) -0.0002 0.0002 0.0002 0.0075 0.0095 -0.0002 0.0006 -0.0005 23. C 2 (pz) 0.0002 0.0001 0.0001 -0.0034 -0.0030 0.0004 0.0000 0.0002 24. C 2 (d5) 0.0000 0.0000 -0.0000 -0.0003 0.0005 0.0000 -0.0000 0.0000 25. C 2 (d2) 0.0000 -0.0000 -0.0000 -0.0001 0.0001 0.0000 -0.0000 -0.0000 26. C 2 (d3) -0.0000 0.0000 -0.0000 -0.0002 -0.0003 -0.0000 0.0000 0.0000 27. C 2 (d4) 0.0000 -0.0000 -0.0000 -0.0001 0.0007 0.0001 -0.0001 -0.0000 28. C 2 (d1) -0.0000 -0.0000 -0.0000 0.0009 -0.0001 -0.0000 0.0000 -0.0000 29. C 3 (S) 0.0001 0.0003 -0.0002 0.0036 0.0019 0.0000 -0.0000 -0.0001 30. C 3 (S) 0.0005 -0.0002 0.0004 -0.0143 -0.0094 0.0000 -0.0005 0.0005 31. C 3 (S) 0.0007 -0.0002 0.0003 -0.0117 -0.0079 0.0005 -0.0004 0.0007 32. C 3 (px) -0.0011 -0.0001 -0.0007 0.0255 0.0200 -0.0008 0.0013 -0.0007 33. C 3 (py) 0.0001 -0.0001 0.0000 -0.0065 -0.0054 0.0001 -0.0003 0.0002 34. C 3 (pz) -0.0004 0.0000 0.0001 -0.0001 -0.0007 0.0002 -0.0000 -0.0000 35. C 3 (px) 0.0000 0.0002 0.0001 -0.0074 -0.0056 -0.0003 -0.0002 0.0000 36. C 3 (py) -0.0001 0.0001 -0.0000 0.0005 0.0024 -0.0005 0.0002 -0.0002 37. C 3 (pz) -0.0002 -0.0001 0.0001 0.0008 -0.0020 0.0003 -0.0000 0.0001 38. C 3 (d5) 0.0000 0.0000 -0.0000 -0.0004 0.0001 -0.0001 -0.0000 -0.0000 39. C 3 (d2) 0.0002 0.0000 0.0000 -0.0012 0.0011 -0.0001 0.0000 -0.0000 40. C 3 (d3) 0.0000 0.0000 0.0000 -0.0006 -0.0009 0.0001 -0.0000 0.0000 41. C 3 (d4) -0.0001 0.0000 0.0001 -0.0004 -0.0016 0.0002 -0.0000 0.0000 42. C 3 (d1) -0.0001 0.0000 -0.0001 0.0033 0.0022 -0.0000 0.0000 -0.0000 43. C 4 (S) -0.0009 0.0002 0.0001 0.0109 0.0123 -0.0011 0.0005 -0.0000 44. C 4 (S) 0.0031 -0.0008 -0.0013 -0.0375 -0.0267 0.0019 -0.0020 0.0011 45. C 4 (S) 0.0025 -0.0010 0.0020 -0.0015 -0.0329 0.0028 0.0011 -0.0000 46. C 4 (px) -0.0068 0.0033 -0.0011 0.0298 0.0310 -0.0069 0.0027 -0.0020 47. C 4 (py) 0.0039 -0.0008 0.0002 -0.0221 -0.0015 0.0032 -0.0029 0.0010 48. C 4 (pz) -0.0019 0.0002 -0.0018 0.0049 0.0089 -0.0022 0.0010 -0.0017 49. C 4 (px) -0.0029 0.0014 -0.0010 -0.0099 0.0066 -0.0045 -0.0001 -0.0011 50. C 4 (py) 0.0017 0.0004 0.0002 -0.0234 -0.0048 0.0010 -0.0012 0.0008 51. C 4 (pz) -0.0012 0.0002 -0.0019 0.0015 0.0103 -0.0010 -0.0001 -0.0002 52. C 4 (d5) 0.0002 -0.0001 0.0001 -0.0079 -0.0019 -0.0006 -0.0004 -0.0002 53. C 4 (d2) 0.0004 -0.0002 0.0008 -0.0069 -0.0046 -0.0000 -0.0003 -0.0004 54. C 4 (d3) -0.0002 -0.0000 -0.0003 0.0010 -0.0007 -0.0000 0.0001 0.0002 55. C 4 (d4) -0.0001 -0.0005 0.0004 0.0144 0.0036 0.0010 0.0002 -0.0004 56. C 4 (d1) -0.0004 -0.0005 -0.0004 0.0103 0.0055 0.0001 -0.0002 -0.0002 57. O 5 (S) 0.0001 0.0001 0.0002 -0.0120 -0.0089 0.0000 -0.0004 0.0001 58. O 5 (S) -0.0008 -0.0001 -0.0004 0.0271 0.0201 0.0003 0.0006 -0.0002 59. O 5 (S) -0.0016 -0.0006 -0.0012 0.0520 0.0341 0.0008 0.0013 -0.0004 60. O 5 (px) 0.0010 -0.0002 0.0012 -0.0430 -0.0379 0.0007 -0.0011 0.0008 61. O 5 (py) -0.0001 -0.0004 0.0000 -0.0116 -0.0056 -0.0015 0.0013 -0.0004 62. O 5 (pz) -0.0027 -0.0003 -0.0009 0.0068 -0.0120 0.0014 -0.0011 0.0004 63. O 5 (px) 0.0008 0.0000 0.0008 -0.0310 -0.0268 0.0004 -0.0009 0.0005 64. O 5 (py) -0.0004 -0.0002 0.0001 -0.0050 -0.0042 -0.0013 0.0011 -0.0004 65. O 5 (pz) -0.0016 -0.0003 -0.0005 0.0039 -0.0099 0.0012 -0.0008 0.0003 66. O 5 (d5) -0.0001 -0.0000 -0.0000 0.0010 0.0005 -0.0000 0.0000 -0.0001 67. O 5 (d2) -0.0000 -0.0000 0.0001 -0.0002 -0.0006 0.0000 -0.0000 0.0000 68. O 5 (d3) 0.0001 -0.0000 0.0000 -0.0001 0.0002 0.0000 0.0000 0.0000 69. O 5 (d4) 0.0002 -0.0001 0.0000 -0.0024 -0.0013 0.0001 -0.0001 0.0001 70. O 5 (d1) -0.0000 -0.0000 -0.0000 0.0009 0.0008 -0.0000 0.0000 -0.0000 71. O 6 (S) 0.0000 0.0000 0.0000 -0.0012 -0.0005 0.0000 -0.0000 -0.0000 72. O 6 (S) -0.0001 -0.0000 -0.0001 0.0016 0.0011 0.0000 -0.0000 -0.0000 73. O 6 (S) -0.0002 -0.0001 -0.0001 0.0060 0.0025 0.0005 -0.0000 -0.0001 74. O 6 (px) 0.0004 0.0002 0.0003 -0.0155 -0.0141 0.0010 -0.0004 0.0001 75. O 6 (py) 0.0004 0.0001 0.0002 0.0040 0.0084 -0.0006 -0.0000 -0.0002 76. O 6 (pz) 0.0005 0.0000 0.0001 0.0005 0.0050 -0.0001 0.0002 -0.0002 77. O 6 (px) 0.0003 0.0001 0.0002 -0.0105 -0.0093 0.0006 -0.0002 0.0001 78. O 6 (py) 0.0002 0.0001 0.0001 0.0032 0.0065 -0.0005 0.0000 -0.0001 79. O 6 (pz) 0.0004 0.0000 0.0001 0.0000 0.0039 -0.0001 0.0001 -0.0002 80. O 6 (d5) 0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 81. O 6 (d2) 0.0000 0.0000 -0.0000 -0.0001 -0.0002 0.0000 -0.0000 0.0000 82. O 6 (d3) 0.0000 0.0000 0.0000 -0.0001 -0.0001 0.0000 -0.0000 0.0000 83. O 6 (d4) 0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 84. O 6 (d1) -0.0000 -0.0000 -0.0000 0.0002 0.0002 -0.0000 0.0000 0.0000 85. O 7 (S) 0.0000 0.0002 -0.0000 0.0005 -0.0023 -0.0003 0.0003 0.0003 86. O 7 (S) 0.0001 -0.0002 0.0001 -0.0023 0.0050 0.0005 -0.0005 -0.0003 87. O 7 (S) 0.0002 -0.0005 0.0004 -0.0031 0.0108 0.0012 -0.0013 -0.0007 88. O 7 (px) -0.0009 0.0011 -0.0004 -0.0003 -0.0146 -0.0018 0.0015 0.0007 89. O 7 (py) 0.0006 -0.0011 -0.0004 0.0041 0.0070 0.0014 -0.0014 -0.0005 90. O 7 (pz) 0.0006 -0.0008 0.0004 0.0001 -0.0126 -0.0001 0.0001 0.0003 91. O 7 (px) -0.0005 0.0010 -0.0004 -0.0024 -0.0095 -0.0013 0.0012 0.0006 92. O 7 (py) 0.0006 -0.0009 -0.0001 0.0032 0.0046 0.0014 -0.0011 -0.0003 93. O 7 (pz) 0.0005 -0.0007 0.0002 0.0014 -0.0087 -0.0001 0.0001 0.0002 94. O 7 (d5) 0.0000 0.0000 0.0000 -0.0004 -0.0002 -0.0000 0.0000 0.0000 95. O 7 (d2) 0.0000 -0.0000 -0.0000 -0.0000 -0.0004 -0.0000 0.0000 0.0000 96. O 7 (d3) 0.0000 -0.0000 0.0000 0.0001 -0.0003 0.0000 0.0000 0.0000 97. O 7 (d4) -0.0000 -0.0000 0.0000 0.0001 -0.0002 -0.0000 0.0000 -0.0000 98. O 7 (d1) 0.0000 0.0000 -0.0000 0.0001 -0.0003 -0.0000 0.0000 0.0000 99. O 8 (S) 0.0000 -0.0000 -0.0001 0.0028 -0.0053 -0.0003 0.0003 0.0002 100. O 8 (S) -0.0001 0.0002 -0.0001 -0.0079 0.0099 0.0003 -0.0006 -0.0004 101. O 8 (S) -0.0000 0.0006 -0.0005 -0.0118 0.0146 0.0006 -0.0006 -0.0002 102. O 8 (px) 0.0006 -0.0007 -0.0004 0.0211 -0.0424 -0.0019 0.0027 0.0013 103. O 8 (py) -0.0002 0.0001 -0.0004 -0.0145 0.0118 -0.0004 -0.0022 0.0001 104. O 8 (pz) 0.0000 0.0010 0.0001 -0.0063 0.0212 0.0018 -0.0022 -0.0001 105. O 8 (px) 0.0003 -0.0005 -0.0002 0.0136 -0.0281 -0.0013 0.0018 0.0009 106. O 8 (py) -0.0001 0.0000 -0.0001 -0.0082 0.0097 -0.0001 -0.0014 -0.0001 107. O 8 (pz) 0.0001 0.0006 -0.0000 -0.0027 0.0152 0.0013 -0.0015 -0.0000 108. O 8 (d5) -0.0000 0.0000 0.0000 -0.0003 0.0009 0.0000 -0.0000 -0.0000 109. O 8 (d2) 0.0000 0.0000 0.0000 -0.0003 0.0001 0.0000 -0.0000 0.0000 110. O 8 (d3) -0.0000 0.0000 -0.0000 -0.0001 0.0007 0.0000 -0.0001 0.0000 111. O 8 (d4) 0.0001 -0.0001 0.0000 0.0009 -0.0011 0.0000 0.0001 0.0000 112. O 8 (d1) 0.0000 0.0000 -0.0001 -0.0007 -0.0011 -0.0001 -0.0000 0.0001 113. C 9 (S) -0.0006 -0.0001 -0.0123 -0.0715 -0.0027 -0.0086 -0.0078 0.0048 114. C 9 (S) 0.0013 -0.0001 0.0177 0.1391 0.0123 0.0125 0.0109 -0.0066 115. C 9 (S) 0.0005 -0.0002 0.0096 0.0696 0.0048 0.0065 0.0053 -0.0038 116. C 9 (px) 0.0104 0.0014 -0.0039 -0.2484 -0.0976 -0.0037 -0.0112 0.0062 117. C 9 (py) 0.0013 0.0132 0.0008 -0.2066 -0.0736 -0.0109 0.0030 0.0059 118. C 9 (pz) -0.0040 0.0008 -0.0142 0.1335 0.0510 0.0070 0.0069 0.0098 119. C 9 (px) 0.0039 0.0005 -0.0027 -0.1099 -0.0353 -0.0024 -0.0055 0.0026 120. C 9 (py) 0.0005 0.0052 0.0009 -0.0727 -0.0294 -0.0040 0.0019 0.0021 121. C 9 (pz) -0.0017 0.0002 -0.0061 0.0572 0.0204 0.0027 0.0029 0.0041 122. C 9 (d5) 0.0001 -0.0000 0.0006 -0.0033 -0.0012 -0.0003 -0.0002 -0.0005 123. C 9 (d2) 0.0003 0.0000 -0.0000 -0.0073 -0.0029 -0.0001 -0.0003 0.0001 124. C 9 (d3) 0.0001 0.0004 0.0000 -0.0068 -0.0024 -0.0003 0.0000 0.0002 125. C 9 (d4) 0.0003 -0.0004 -0.0000 0.0005 -0.0002 0.0003 -0.0003 -0.0001 126. C 9 (d1) -0.0004 -0.0001 0.0000 0.0101 0.0043 0.0002 0.0003 -0.0002 127. H10 (S) 0.0032 -0.0007 0.0211 -0.0302 -0.0305 0.0001 0.0003 -0.0123 128. H10 (S) 0.0010 -0.0003 0.0057 -0.0268 -0.0109 -0.0017 -0.0010 -0.0041 129. H10 (px) 0.0003 0.0001 0.0001 -0.0079 -0.0032 -0.0001 -0.0003 0.0001 130. H10 (py) 0.0001 0.0005 -0.0000 -0.0073 -0.0026 -0.0004 0.0001 0.0002 131. H10 (pz) 0.0001 -0.0000 0.0016 0.0058 -0.0001 0.0005 0.0006 -0.0008 132. H11 (S) -0.0079 -0.0073 0.0058 0.3725 0.1233 0.0162 0.0130 -0.0068 133. H11 (S) -0.0032 -0.0026 -0.0001 0.1233 0.0516 0.0046 0.0033 -0.0019 134. H11 (px) -0.0001 -0.0004 0.0005 0.0162 0.0046 0.0010 0.0006 -0.0003 135. H11 (py) -0.0003 0.0001 0.0006 0.0130 0.0033 0.0006 0.0009 -0.0002 136. H11 (pz) 0.0001 0.0002 -0.0008 -0.0068 -0.0019 -0.0003 -0.0002 0.0006 137. H12 (S) -0.0007 0.0109 0.0052 -0.0358 -0.0290 -0.0004 0.0110 0.0041 138. H12 (S) -0.0007 0.0043 -0.0004 -0.0314 -0.0119 -0.0019 0.0030 0.0025 139. H12 (px) 0.0003 0.0002 -0.0000 -0.0080 -0.0033 -0.0001 -0.0002 0.0002 140. H12 (py) 0.0001 -0.0004 -0.0008 -0.0079 -0.0008 -0.0006 -0.0010 0.0001 141. H12 (pz) -0.0001 -0.0003 -0.0008 0.0043 0.0024 0.0001 -0.0002 0.0003 142. C13 (S) -0.0000 0.0000 -0.0000 0.0001 -0.0001 0.0000 0.0000 0.0000 143. C13 (S) 0.0000 -0.0000 -0.0000 -0.0017 0.0002 0.0000 -0.0002 -0.0000 144. C13 (S) -0.0000 -0.0001 0.0009 0.0030 -0.0018 0.0006 0.0003 -0.0005 145. C13 (px) -0.0001 0.0002 -0.0001 0.0020 0.0016 -0.0002 0.0003 0.0001 146. C13 (py) -0.0001 0.0001 0.0000 -0.0010 -0.0021 -0.0000 0.0000 0.0000 147. C13 (pz) -0.0000 0.0001 0.0000 -0.0006 -0.0003 -0.0001 -0.0000 -0.0000 148. C13 (px) 0.0001 -0.0001 -0.0004 0.0003 0.0020 -0.0003 -0.0001 0.0002 149. C13 (py) -0.0001 -0.0000 0.0002 0.0004 -0.0028 0.0002 0.0001 -0.0001 150. C13 (pz) -0.0000 0.0000 0.0001 0.0002 0.0006 0.0001 -0.0000 -0.0001 151. C13 (d5) 0.0000 -0.0000 -0.0000 -0.0002 0.0002 0.0000 -0.0000 0.0000 152. C13 (d2) -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 153. C13 (d3) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 154. C13 (d4) 0.0000 -0.0000 0.0000 0.0002 -0.0003 0.0000 0.0000 0.0000 155. C13 (d1) -0.0000 0.0000 -0.0000 -0.0001 -0.0002 -0.0000 -0.0000 0.0000 156. H14 (S) 0.0001 -0.0001 -0.0001 -0.0004 0.0010 0.0001 -0.0001 0.0000 157. H14 (S) -0.0000 0.0001 -0.0000 -0.0009 0.0005 0.0002 -0.0001 0.0000 158. H14 (px) -0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 159. H14 (py) 0.0000 0.0000 -0.0000 -0.0002 -0.0002 -0.0000 -0.0000 0.0000 160. H14 (pz) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 161. H15 (S) -0.0001 0.0002 -0.0000 -0.0004 -0.0013 -0.0002 0.0002 0.0001 162. H15 (S) -0.0000 0.0002 0.0000 -0.0013 -0.0021 -0.0001 0.0002 0.0001 163. H15 (px) -0.0000 -0.0000 -0.0000 0.0002 0.0001 -0.0000 0.0000 0.0000 164. H15 (py) 0.0000 -0.0000 0.0000 -0.0002 -0.0002 0.0000 -0.0000 0.0000 165. H15 (pz) 0.0000 -0.0000 -0.0000 0.0001 0.0001 -0.0000 -0.0000 -0.0000 166. H16 (S) 0.0000 -0.0001 -0.0000 0.0003 0.0023 -0.0000 -0.0001 -0.0001 167. H16 (S) -0.0001 0.0000 0.0000 0.0015 0.0007 -0.0001 0.0002 -0.0000 168. H16 (px) -0.0000 -0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 -0.0000 169. H16 (py) -0.0000 0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 170. H16 (pz) 0.0000 0.0000 0.0000 -0.0001 -0.0001 -0.0000 0.0000 0.0000 171. H17 (S) 0.0001 -0.0001 -0.0007 -0.0228 -0.0064 -0.0022 -0.0004 -0.0021 172. H17 (S) 0.0002 -0.0002 0.0013 -0.0095 -0.0013 -0.0014 -0.0002 -0.0018 173. H17 (px) -0.0002 0.0001 0.0001 0.0020 0.0011 -0.0001 0.0002 -0.0001 174. H17 (py) 0.0001 -0.0001 -0.0000 -0.0003 0.0002 0.0001 -0.0001 0.0000 175. H17 (pz) -0.0000 0.0000 0.0001 0.0001 0.0004 -0.0000 -0.0000 0.0000 176. H18 (S) 0.0001 0.0000 -0.0002 -0.0003 0.0042 0.0002 -0.0001 0.0001 177. H18 (S) 0.0000 0.0001 0.0000 -0.0011 0.0030 0.0001 -0.0002 -0.0001 178. H18 (px) -0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 -0.0000 179. H18 (py) -0.0000 0.0000 0.0000 -0.0001 0.0002 -0.0000 -0.0000 -0.0000 180. H18 (pz) -0.0000 0.0000 0.0000 -0.0002 -0.0002 -0.0000 0.0000 -0.0000 AO 137 138 139 140 141 142 143 144 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0097 -0.0061 -0.0002 0.0000 -0.0000 0.0020 -0.0039 0.0050 2. C 1 (S) 0.0262 0.0177 0.0003 -0.0000 0.0002 -0.0049 0.0109 -0.0011 3. C 1 (S) 0.0618 0.0389 0.0002 -0.0011 -0.0001 -0.0054 0.0120 -0.0023 4. C 1 (px) -0.0093 -0.0132 0.0003 -0.0005 -0.0002 -0.0093 0.0212 0.0415 5. C 1 (py) 0.0437 0.0471 0.0004 0.0000 0.0002 0.0023 -0.0070 -0.0060 6. C 1 (pz) 0.0117 0.0091 -0.0000 -0.0001 -0.0004 -0.0011 0.0016 0.0054 7. C 1 (px) 0.0140 -0.0004 0.0000 -0.0010 0.0002 -0.0006 0.0023 -0.0052 8. C 1 (py) 0.0258 0.0182 -0.0001 -0.0001 0.0003 -0.0026 0.0053 0.0023 9. C 1 (pz) 0.0107 0.0044 0.0002 -0.0003 -0.0003 -0.0017 0.0044 0.0020 10. C 1 (d5) 0.0014 0.0011 -0.0001 -0.0000 -0.0001 0.0001 -0.0006 0.0003 11. C 1 (d2) 0.0001 0.0009 -0.0001 0.0001 -0.0001 -0.0003 0.0009 0.0048 12. C 1 (d3) -0.0005 0.0001 -0.0002 0.0000 -0.0001 0.0003 -0.0009 0.0000 13. C 1 (d4) 0.0007 0.0007 0.0000 0.0001 0.0001 -0.0006 0.0019 0.0034 14. C 1 (d1) 0.0024 -0.0004 -0.0003 -0.0001 -0.0002 0.0004 -0.0012 -0.0011 15. C 2 (S) 0.0021 0.0013 -0.0002 0.0001 -0.0001 0.0125 -0.0246 0.0032 16. C 2 (S) -0.0057 -0.0029 0.0004 -0.0001 0.0002 -0.0188 0.0357 0.0094 17. C 2 (S) -0.0140 0.0012 0.0001 0.0005 0.0001 -0.0317 0.0772 0.0239 18. C 2 (px) 0.0061 0.0040 -0.0002 0.0002 -0.0000 -0.0533 0.1119 0.0440 19. C 2 (py) -0.0007 0.0115 0.0002 0.0001 0.0001 0.0232 -0.0491 -0.0462 20. C 2 (pz) 0.0039 0.0014 -0.0001 -0.0001 0.0003 0.0188 -0.0469 -0.0136 21. C 2 (px) -0.0038 -0.0007 -0.0001 0.0008 0.0007 -0.0296 0.0719 0.0184 22. C 2 (py) 0.0020 0.0049 -0.0000 -0.0004 -0.0003 0.0080 -0.0242 -0.0216 23. C 2 (pz) 0.0066 0.0004 0.0000 -0.0004 0.0001 0.0148 -0.0338 -0.0079 24. C 2 (d5) -0.0002 -0.0003 -0.0000 0.0000 0.0000 0.0045 -0.0073 -0.0052 25. C 2 (d2) -0.0003 -0.0005 0.0000 -0.0000 -0.0000 0.0041 -0.0069 -0.0047 26. C 2 (d3) 0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0012 0.0018 0.0001 27. C 2 (d4) -0.0007 -0.0015 0.0000 -0.0000 -0.0000 -0.0059 0.0102 0.0081 28. C 2 (d1) -0.0007 -0.0001 -0.0000 0.0000 0.0000 0.0058 -0.0096 -0.0037 29. C 3 (S) -0.0014 0.0006 0.0002 0.0003 -0.0003 -0.0027 0.0045 0.0031 30. C 3 (S) 0.0038 -0.0007 0.0004 -0.0005 0.0002 0.0044 -0.0104 -0.0109 31. C 3 (S) 0.0045 0.0035 0.0007 -0.0005 0.0005 0.0159 -0.0259 -0.0246 32. C 3 (px) -0.0075 0.0040 -0.0008 0.0007 0.0003 0.0042 -0.0128 -0.0263 33. C 3 (py) 0.0027 -0.0070 -0.0000 -0.0003 0.0001 -0.0087 0.0220 0.0250 34. C 3 (pz) 0.0007 0.0059 0.0005 -0.0001 -0.0001 0.0029 -0.0054 -0.0107 35. C 3 (px) 0.0005 0.0018 0.0001 0.0004 -0.0003 0.0056 -0.0044 0.0063 36. C 3 (py) -0.0021 0.0023 0.0002 0.0001 -0.0002 -0.0106 0.0184 0.0105 37. C 3 (pz) 0.0011 0.0018 0.0002 -0.0001 0.0001 0.0006 -0.0006 -0.0050 38. C 3 (d5) -0.0007 0.0005 0.0001 0.0001 -0.0000 0.0004 -0.0019 -0.0010 39. C 3 (d2) 0.0002 -0.0013 -0.0001 -0.0000 0.0000 -0.0008 0.0015 -0.0028 40. C 3 (d3) 0.0003 -0.0005 -0.0000 -0.0000 -0.0000 -0.0010 0.0020 0.0014 41. C 3 (d4) 0.0017 -0.0009 -0.0002 -0.0001 -0.0000 0.0005 -0.0016 0.0026 42. C 3 (d1) -0.0003 -0.0023 -0.0003 0.0000 0.0000 0.0017 -0.0028 -0.0015 43. C 4 (S) 0.0083 0.0071 -0.0019 0.0005 -0.0000 0.0001 -0.0007 -0.0006 44. C 4 (S) -0.0275 -0.0171 0.0038 0.0001 0.0008 -0.0012 0.0009 0.0096 45. C 4 (S) -0.0124 -0.0147 0.0033 -0.0020 -0.0002 0.0071 -0.0138 -0.0061 46. C 4 (px) 0.0399 0.0288 -0.0069 0.0025 -0.0029 -0.0014 0.0025 0.0054 47. C 4 (py) -0.0196 -0.0342 0.0029 -0.0013 0.0000 -0.0023 0.0079 0.0161 48. C 4 (pz) -0.0064 -0.0096 -0.0033 0.0001 -0.0014 -0.0015 0.0009 0.0247 49. C 4 (px) 0.0001 0.0119 -0.0029 0.0029 -0.0015 -0.0043 0.0151 0.0194 50. C 4 (py) 0.0159 -0.0022 0.0018 -0.0014 -0.0004 -0.0008 0.0028 0.0089 51. C 4 (pz) -0.0006 0.0005 -0.0015 0.0004 0.0000 -0.0031 0.0059 0.0145 52. C 4 (d5) -0.0081 -0.0035 -0.0002 0.0006 -0.0002 0.0001 -0.0002 -0.0010 53. C 4 (d2) -0.0053 -0.0025 0.0003 0.0001 -0.0005 0.0000 -0.0006 0.0012 54. C 4 (d3) 0.0027 0.0025 -0.0000 -0.0001 0.0002 -0.0002 0.0001 0.0006 55. C 4 (d4) -0.0073 -0.0064 -0.0003 -0.0002 0.0002 -0.0002 0.0006 0.0027 56. C 4 (d1) -0.0164 -0.0051 -0.0005 0.0009 0.0004 0.0003 -0.0005 -0.0009 57. O 5 (S) 0.0054 -0.0025 0.0002 -0.0001 -0.0002 0.0002 -0.0007 -0.0001 58. O 5 (S) -0.0121 0.0051 -0.0007 0.0005 0.0003 -0.0005 0.0008 -0.0060 59. O 5 (S) -0.0207 0.0048 -0.0017 0.0008 0.0011 -0.0001 0.0000 -0.0078 60. O 5 (px) 0.0187 0.0004 0.0009 -0.0013 -0.0003 -0.0044 0.0097 0.0306 61. O 5 (py) -0.0008 0.0334 0.0025 -0.0004 -0.0002 0.0045 -0.0151 -0.0224 62. O 5 (pz) -0.0048 0.0104 0.0018 0.0003 -0.0001 -0.0036 0.0050 0.0376 63. O 5 (px) 0.0111 -0.0015 0.0009 -0.0007 -0.0004 -0.0017 0.0063 0.0222 64. O 5 (py) -0.0014 0.0240 0.0015 -0.0001 -0.0002 0.0061 -0.0151 -0.0180 65. O 5 (pz) -0.0039 0.0072 0.0015 0.0001 0.0001 -0.0028 0.0033 0.0249 66. O 5 (d5) -0.0007 0.0004 -0.0000 0.0000 -0.0000 0.0001 -0.0004 0.0001 67. O 5 (d2) 0.0001 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 68. O 5 (d3) -0.0000 0.0000 0.0000 -0.0000 0.0001 0.0002 -0.0003 -0.0015 69. O 5 (d4) -0.0007 -0.0001 0.0002 -0.0001 0.0000 0.0000 0.0000 0.0002 70. O 5 (d1) -0.0009 0.0001 0.0000 0.0001 0.0000 0.0000 -0.0002 -0.0009 71. O 6 (S) 0.0001 0.0006 0.0001 -0.0000 -0.0000 -0.0009 0.0022 -0.0008 72. O 6 (S) -0.0007 -0.0010 -0.0002 0.0001 0.0000 0.0019 -0.0046 0.0072 73. O 6 (S) -0.0007 -0.0027 -0.0004 -0.0001 0.0001 0.0002 -0.0049 0.0091 74. O 6 (px) 0.0045 0.0032 0.0004 -0.0001 -0.0004 0.0046 -0.0161 0.0046 75. O 6 (py) -0.0028 0.0010 0.0002 -0.0000 -0.0002 -0.0085 0.0273 0.0061 76. O 6 (pz) 0.0007 -0.0118 -0.0011 -0.0002 -0.0000 -0.0023 0.0089 -0.0121 77. O 6 (px) 0.0028 0.0018 0.0002 -0.0001 -0.0002 0.0028 -0.0106 0.0029 78. O 6 (py) -0.0018 0.0005 0.0000 0.0000 -0.0001 -0.0041 0.0156 0.0011 79. O 6 (pz) 0.0003 -0.0092 -0.0008 -0.0001 -0.0001 -0.0017 0.0063 -0.0074 80. O 6 (d5) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0001 81. O 6 (d2) 0.0000 0.0003 0.0000 0.0000 -0.0000 0.0000 -0.0003 0.0004 82. O 6 (d3) 0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0001 0.0002 0.0007 83. O 6 (d4) 0.0000 -0.0003 -0.0000 -0.0000 -0.0000 -0.0004 0.0013 0.0008 84. O 6 (d1) -0.0001 -0.0002 -0.0000 0.0000 0.0000 0.0002 -0.0006 -0.0005 85. O 7 (S) 0.0015 -0.0003 -0.0004 -0.0001 -0.0002 -0.0035 0.0078 0.0061 86. O 7 (S) -0.0018 0.0027 0.0005 0.0001 0.0003 0.0077 -0.0176 -0.0164 87. O 7 (S) -0.0132 0.0013 0.0004 0.0007 0.0004 0.0131 -0.0296 -0.0279 88. O 7 (px) 0.0141 0.0131 -0.0006 -0.0002 -0.0004 0.0131 -0.0304 -0.0399 89. O 7 (py) -0.0179 -0.0279 0.0006 -0.0004 0.0000 -0.0031 0.0091 0.0297 90. O 7 (pz) -0.0047 -0.0018 0.0003 0.0002 0.0001 -0.0046 0.0130 0.0605 91. O 7 (px) 0.0166 0.0109 -0.0003 -0.0005 -0.0002 0.0118 -0.0224 -0.0289 92. O 7 (py) -0.0156 -0.0227 0.0005 -0.0003 0.0001 -0.0034 0.0089 0.0209 93. O 7 (pz) -0.0044 -0.0014 0.0002 0.0002 0.0002 -0.0058 0.0135 0.0424 94. O 7 (d5) 0.0002 0.0006 -0.0000 0.0000 0.0000 0.0005 -0.0013 -0.0003 95. O 7 (d2) -0.0002 -0.0002 -0.0000 -0.0000 0.0000 0.0001 -0.0006 -0.0010 96. O 7 (d3) -0.0002 -0.0003 0.0000 -0.0000 0.0000 0.0001 -0.0002 0.0017 97. O 7 (d4) -0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0010 0.0022 0.0010 98. O 7 (d1) -0.0006 -0.0003 -0.0000 0.0000 -0.0000 0.0002 -0.0007 -0.0015 99. O 8 (S) -0.0025 -0.0018 0.0001 0.0001 0.0001 -0.0002 0.0001 0.0005 100. O 8 (S) 0.0038 0.0030 0.0000 -0.0003 -0.0003 0.0003 -0.0008 0.0027 101. O 8 (S) 0.0140 0.0065 0.0002 -0.0008 -0.0002 -0.0004 0.0016 0.0098 102. O 8 (px) -0.0151 -0.0265 -0.0003 -0.0006 -0.0002 0.0033 -0.0077 -0.0188 103. O 8 (py) 0.0125 0.0169 -0.0009 0.0013 0.0003 -0.0014 0.0053 -0.0065 104. O 8 (pz) -0.0031 -0.0119 0.0004 0.0000 0.0001 0.0011 -0.0023 -0.0255 105. O 8 (px) -0.0110 -0.0166 -0.0001 -0.0003 -0.0001 0.0023 -0.0052 -0.0096 106. O 8 (py) 0.0080 0.0100 -0.0006 0.0007 0.0002 -0.0012 0.0046 -0.0010 107. O 8 (pz) -0.0036 -0.0090 0.0003 0.0000 0.0002 0.0010 -0.0021 -0.0175 108. O 8 (d5) 0.0002 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0003 109. O 8 (d2) -0.0003 -0.0007 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0007 110. O 8 (d3) 0.0002 0.0001 -0.0000 0.0000 0.0000 0.0001 -0.0001 -0.0010 111. O 8 (d4) -0.0013 -0.0019 0.0000 -0.0000 -0.0000 -0.0001 0.0002 0.0004 112. O 8 (d1) 0.0006 0.0002 -0.0000 0.0000 0.0000 0.0001 -0.0001 -0.0010 113. C 9 (S) -0.0721 -0.0038 -0.0009 0.0117 0.0045 0.0002 -0.0002 -0.0051 114. C 9 (S) 0.1389 0.0133 0.0016 -0.0166 -0.0063 -0.0002 -0.0010 0.0142 115. C 9 (S) 0.0672 0.0038 0.0007 -0.0084 -0.0037 -0.0051 0.0142 0.0258 116. C 9 (px) -0.0324 -0.0167 0.0108 0.0040 0.0004 -0.0003 0.0025 0.0011 117. C 9 (py) 0.3235 0.1281 0.0040 -0.0110 -0.0082 0.0000 -0.0003 0.0015 118. C 9 (pz) 0.1263 0.0511 0.0003 -0.0090 0.0102 0.0003 -0.0003 -0.0045 119. C 9 (px) -0.0244 -0.0067 0.0040 0.0030 0.0005 -0.0020 0.0064 0.0047 120. C 9 (py) 0.1304 0.0486 0.0015 -0.0049 -0.0034 0.0011 -0.0037 -0.0045 121. C 9 (pz) 0.0487 0.0186 -0.0001 -0.0035 0.0043 -0.0004 0.0023 0.0011 122. C 9 (d5) -0.0047 -0.0024 -0.0002 0.0003 -0.0004 -0.0001 0.0000 0.0009 123. C 9 (d2) -0.0017 -0.0014 0.0003 0.0001 -0.0001 -0.0001 0.0003 0.0011 124. C 9 (d3) 0.0095 0.0039 0.0001 -0.0003 -0.0002 -0.0000 0.0000 -0.0001 125. C 9 (d4) -0.0107 -0.0052 0.0001 0.0004 0.0002 -0.0001 0.0004 0.0006 126. C 9 (d1) -0.0011 -0.0009 -0.0004 -0.0001 0.0001 -0.0000 -0.0001 0.0003 127. H10 (S) -0.0367 -0.0365 -0.0006 -0.0008 -0.0121 -0.0005 0.0001 0.0128 128. H10 (S) -0.0319 -0.0169 -0.0008 0.0018 -0.0039 -0.0005 0.0014 0.0055 129. H10 (px) -0.0007 -0.0007 0.0003 0.0001 -0.0001 -0.0000 0.0000 -0.0000 130. H10 (py) 0.0109 0.0043 0.0002 -0.0004 -0.0003 0.0000 -0.0000 -0.0001 131. H10 (pz) 0.0052 -0.0004 -0.0000 -0.0008 -0.0008 -0.0000 -0.0000 0.0009 132. H11 (S) -0.0358 -0.0314 -0.0080 -0.0079 0.0043 0.0001 -0.0017 0.0030 133. H11 (S) -0.0290 -0.0119 -0.0033 -0.0008 0.0024 -0.0001 0.0002 -0.0018 134. H11 (px) -0.0004 -0.0019 -0.0001 -0.0006 0.0001 0.0000 0.0000 0.0006 135. H11 (py) 0.0110 0.0030 -0.0002 -0.0010 -0.0002 0.0000 -0.0002 0.0003 136. H11 (pz) 0.0041 0.0025 0.0002 0.0001 0.0003 0.0000 -0.0000 -0.0005 137. H12 (S) 0.3747 0.1315 0.0031 -0.0201 -0.0066 0.0002 -0.0015 0.0051 138. H12 (S) 0.1315 0.0557 0.0011 -0.0056 -0.0016 0.0006 -0.0018 -0.0023 139. H12 (px) 0.0031 0.0011 0.0004 -0.0001 -0.0001 -0.0000 -0.0000 -0.0000 140. H12 (py) -0.0201 -0.0056 -0.0001 0.0015 0.0004 0.0000 0.0001 -0.0007 141. H12 (pz) -0.0066 -0.0016 -0.0001 0.0004 0.0006 -0.0000 -0.0000 -0.0006 142. C13 (S) 0.0002 0.0006 -0.0000 0.0000 -0.0000 2.0576 -0.0843 -0.1107 143. C13 (S) -0.0015 -0.0018 -0.0000 0.0001 -0.0000 -0.0843 0.2963 0.1512 144. C13 (S) 0.0051 -0.0023 -0.0000 -0.0007 -0.0006 -0.1107 0.1512 0.0943 145. C13 (px) -0.0005 0.0039 -0.0001 -0.0001 0.0000 -0.0018 -0.0007 0.0025 146. C13 (py) 0.0014 -0.0004 -0.0002 0.0000 -0.0001 0.0008 0.0009 0.0008 147. C13 (pz) 0.0000 0.0005 0.0000 -0.0000 -0.0001 0.0011 -0.0020 -0.0137 148. C13 (px) -0.0058 -0.0000 0.0000 0.0004 0.0003 -0.0082 0.0257 0.0104 149. C13 (py) 0.0015 0.0005 -0.0000 -0.0001 -0.0001 0.0024 -0.0101 0.0006 150. C13 (pz) 0.0001 -0.0006 0.0001 -0.0001 -0.0001 0.0015 -0.0039 -0.0060 151. C13 (d5) -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0008 -0.0006 0.0006 152. C13 (d2) -0.0001 0.0002 0.0000 0.0000 -0.0000 0.0008 -0.0002 -0.0004 153. C13 (d3) 0.0002 0.0001 -0.0000 -0.0000 0.0000 -0.0004 0.0002 -0.0003 154. C13 (d4) 0.0000 -0.0005 -0.0000 -0.0000 -0.0000 -0.0015 0.0014 0.0011 155. C13 (d1) 0.0001 -0.0002 -0.0000 -0.0000 0.0000 0.0014 -0.0010 0.0003 156. H14 (S) -0.0005 -0.0013 -0.0000 0.0000 0.0001 -0.0718 0.1404 0.0847 157. H14 (S) 0.0012 0.0005 0.0001 -0.0001 0.0000 -0.0027 0.0127 0.0105 158. H14 (px) -0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0006 -0.0013 -0.0005 159. H14 (py) 0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0001 0.0002 160. H14 (pz) -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0123 0.0177 0.0096 161. H15 (S) 0.0003 0.0015 -0.0001 -0.0000 -0.0001 -0.0715 0.1391 0.0696 162. H15 (S) 0.0023 0.0007 -0.0001 -0.0001 -0.0001 -0.0027 0.0123 0.0048 163. H15 (px) 0.0000 0.0001 0.0000 -0.0000 0.0000 0.0086 -0.0125 -0.0065 164. H15 (py) 0.0001 -0.0002 0.0000 -0.0000 -0.0000 0.0078 -0.0109 -0.0053 165. H15 (pz) -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0048 -0.0066 -0.0038 166. H16 (S) -0.0022 0.0009 0.0001 0.0001 0.0000 -0.0721 0.1389 0.0672 167. H16 (S) 0.0009 0.0039 0.0001 -0.0000 0.0000 -0.0038 0.0133 0.0038 168. H16 (px) -0.0001 -0.0001 -0.0000 -0.0000 0.0000 0.0009 -0.0016 -0.0007 169. H16 (py) -0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0117 0.0166 0.0084 170. H16 (pz) 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0045 -0.0063 -0.0037 171. H17 (S) -0.0292 -0.0219 -0.0018 0.0012 -0.0020 -0.0011 -0.0001 0.0212 172. H17 (S) -0.0203 -0.0132 -0.0014 0.0011 -0.0016 -0.0006 0.0000 0.0036 173. H17 (px) 0.0021 0.0010 -0.0002 -0.0001 -0.0001 0.0000 -0.0005 -0.0007 174. H17 (py) -0.0018 -0.0014 0.0001 0.0000 0.0001 -0.0001 0.0004 0.0003 175. H17 (pz) 0.0003 0.0007 -0.0000 0.0001 0.0000 0.0003 -0.0002 -0.0016 176. H18 (S) -0.0002 -0.0011 0.0000 -0.0001 0.0003 0.0096 -0.0313 -0.0146 177. H18 (S) -0.0010 -0.0012 -0.0001 0.0000 0.0000 0.0048 -0.0130 -0.0083 178. H18 (px) 0.0006 0.0002 0.0000 -0.0000 -0.0000 -0.0003 0.0009 0.0006 179. H18 (py) -0.0002 0.0004 0.0000 0.0000 0.0000 0.0005 -0.0010 -0.0010 180. H18 (pz) 0.0002 0.0001 -0.0000 0.0000 -0.0000 0.0004 -0.0001 0.0001 AO 145 146 147 148 149 150 151 152 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0091 -0.0005 -0.0014 0.0030 0.0037 0.0038 0.0001 -0.0000 2. C 1 (S) -0.0291 0.0004 0.0020 -0.0090 -0.0033 -0.0048 -0.0002 -0.0001 3. C 1 (S) -0.0335 0.0056 0.0119 -0.0128 0.0017 -0.0005 -0.0008 0.0003 4. C 1 (px) -0.0462 0.0008 0.0030 -0.0245 0.0030 0.0055 0.0005 -0.0008 5. C 1 (py) 0.0108 0.0007 0.0017 -0.0012 0.0042 0.0035 -0.0003 0.0004 6. C 1 (pz) -0.0037 0.0031 -0.0004 -0.0041 0.0027 0.0014 -0.0006 0.0008 7. C 1 (px) 0.0026 0.0044 0.0078 0.0002 -0.0025 0.0000 0.0001 -0.0002 8. C 1 (py) -0.0073 0.0018 0.0053 0.0002 0.0020 0.0019 -0.0001 0.0003 9. C 1 (pz) -0.0053 0.0039 0.0017 0.0001 0.0010 0.0007 -0.0007 0.0009 10. C 1 (d5) -0.0007 0.0002 -0.0006 -0.0004 0.0008 -0.0006 -0.0001 -0.0001 11. C 1 (d2) 0.0009 0.0011 -0.0013 0.0014 0.0027 -0.0016 -0.0001 0.0002 12. C 1 (d3) 0.0010 -0.0001 0.0001 -0.0003 0.0002 -0.0004 -0.0001 0.0001 13. C 1 (d4) 0.0004 -0.0005 0.0001 0.0006 0.0002 0.0006 0.0002 0.0000 14. C 1 (d1) 0.0043 -0.0006 0.0009 0.0032 -0.0010 0.0020 -0.0001 0.0003 15. C 2 (S) 0.0617 -0.0234 -0.0144 0.0108 -0.0028 -0.0099 0.0024 0.0043 16. C 2 (S) -0.1425 0.0505 0.0353 -0.0388 0.0124 0.0218 -0.0040 -0.0077 17. C 2 (S) -0.1075 0.0587 0.0173 -0.0081 -0.0017 0.0200 -0.0039 -0.0033 18. C 2 (px) -0.2573 0.1158 0.0799 -0.0947 0.0431 0.0235 -0.0054 -0.0066 19. C 2 (py) 0.1262 -0.0239 -0.0266 0.0537 -0.0308 -0.0068 -0.0003 0.0066 20. C 2 (pz) 0.0882 -0.0313 -0.0142 0.0137 -0.0059 -0.0080 0.0111 -0.0114 21. C 2 (px) -0.1095 0.0514 0.0612 -0.0339 0.0135 0.0189 -0.0035 -0.0024 22. C 2 (py) 0.0598 0.0149 -0.0154 0.0282 -0.0086 0.0002 0.0001 0.0030 23. C 2 (pz) 0.0413 -0.0181 0.0074 0.0014 0.0030 -0.0010 0.0039 -0.0043 24. C 2 (d5) 0.0004 -0.0001 -0.0127 -0.0013 -0.0005 -0.0047 0.0010 -0.0006 25. C 2 (d2) 0.0094 -0.0036 0.0158 0.0037 -0.0017 0.0077 -0.0008 0.0007 26. C 2 (d3) -0.0016 0.0004 -0.0063 -0.0009 -0.0003 -0.0025 0.0003 -0.0002 27. C 2 (d4) 0.0011 0.0152 0.0034 0.0016 0.0062 0.0025 0.0001 -0.0000 28. C 2 (d1) 0.0126 0.0138 -0.0036 0.0046 0.0068 -0.0016 0.0001 0.0003 29. C 3 (S) -0.0080 0.0088 -0.0012 -0.0064 0.0091 -0.0025 0.0009 -0.0013 30. C 3 (S) 0.0192 -0.0241 0.0042 0.0176 -0.0198 0.0035 -0.0026 0.0030 31. C 3 (S) 0.0322 -0.0682 0.0222 0.0113 -0.0293 0.0054 -0.0026 0.0029 32. C 3 (px) 0.0054 -0.0115 0.0001 0.0124 -0.0056 -0.0099 -0.0017 0.0005 33. C 3 (py) -0.0262 0.0341 -0.0098 -0.0121 0.0152 -0.0077 0.0058 -0.0055 34. C 3 (pz) 0.0168 -0.0158 -0.0129 0.0004 -0.0189 -0.0111 -0.0001 0.0010 35. C 3 (px) 0.0022 0.0089 -0.0213 -0.0064 0.0131 -0.0130 0.0005 -0.0001 36. C 3 (py) -0.0129 0.0306 -0.0143 -0.0001 0.0043 -0.0024 0.0014 -0.0010 37. C 3 (pz) 0.0013 -0.0152 -0.0056 -0.0020 -0.0107 -0.0075 0.0001 0.0002 38. C 3 (d5) 0.0055 -0.0029 -0.0020 0.0027 -0.0011 -0.0002 0.0003 -0.0002 39. C 3 (d2) -0.0031 0.0011 0.0018 -0.0004 -0.0023 -0.0005 -0.0001 -0.0000 40. C 3 (d3) -0.0065 0.0001 0.0009 -0.0039 0.0013 -0.0011 -0.0003 0.0003 41. C 3 (d4) -0.0030 -0.0023 0.0013 -0.0075 0.0054 -0.0020 0.0001 -0.0004 42. C 3 (d1) 0.0110 -0.0054 -0.0029 0.0051 -0.0043 -0.0007 0.0004 0.0001 43. C 4 (S) 0.0005 -0.0023 -0.0008 0.0010 0.0022 -0.0012 -0.0001 0.0001 44. C 4 (S) -0.0057 0.0062 0.0029 -0.0066 -0.0004 0.0039 -0.0001 -0.0003 45. C 4 (S) 0.0167 0.0077 -0.0024 -0.0013 0.0016 -0.0002 -0.0004 0.0001 46. C 4 (px) -0.0050 0.0069 0.0022 -0.0031 -0.0028 0.0041 0.0002 -0.0002 47. C 4 (py) -0.0064 0.0008 -0.0002 0.0060 -0.0022 0.0056 0.0009 -0.0008 48. C 4 (pz) -0.0074 -0.0004 0.0056 -0.0139 0.0046 0.0030 -0.0011 0.0004 49. C 4 (px) 0.0003 0.0007 -0.0075 -0.0019 0.0021 -0.0007 0.0007 -0.0008 50. C 4 (py) -0.0139 0.0041 0.0009 -0.0003 0.0040 0.0022 -0.0002 0.0004 51. C 4 (pz) -0.0089 -0.0022 0.0062 -0.0065 0.0021 0.0041 -0.0003 -0.0002 52. C 4 (d5) -0.0001 -0.0000 -0.0003 0.0001 -0.0006 -0.0006 0.0000 -0.0001 53. C 4 (d2) 0.0009 -0.0003 -0.0001 -0.0002 0.0008 0.0001 -0.0001 0.0001 54. C 4 (d3) -0.0006 0.0003 0.0006 -0.0008 0.0008 0.0002 -0.0000 -0.0000 55. C 4 (d4) -0.0010 0.0004 0.0001 -0.0014 0.0006 0.0006 0.0001 -0.0001 56. C 4 (d1) 0.0010 0.0006 0.0000 0.0009 0.0002 0.0001 0.0000 -0.0000 57. O 5 (S) 0.0034 -0.0019 -0.0001 0.0033 -0.0013 -0.0002 -0.0000 0.0002 58. O 5 (S) -0.0078 0.0026 0.0011 -0.0056 0.0053 -0.0033 -0.0002 -0.0003 59. O 5 (S) -0.0148 0.0139 -0.0060 -0.0122 0.0166 -0.0114 -0.0003 -0.0005 60. O 5 (px) -0.0274 0.0152 0.0047 -0.0312 0.0222 0.0017 0.0008 -0.0014 61. O 5 (py) 0.0229 -0.0168 -0.0025 0.0149 0.0014 -0.0068 -0.0026 0.0026 62. O 5 (pz) -0.0174 0.0088 0.0073 -0.0164 0.0195 0.0131 -0.0004 0.0000 63. O 5 (px) -0.0178 0.0168 -0.0022 -0.0202 0.0195 -0.0019 0.0006 -0.0010 64. O 5 (py) 0.0234 -0.0170 -0.0025 0.0123 -0.0007 -0.0049 -0.0018 0.0020 65. O 5 (pz) -0.0131 0.0084 0.0079 -0.0113 0.0151 0.0106 -0.0004 0.0001 66. O 5 (d5) -0.0001 -0.0002 0.0001 -0.0003 0.0005 -0.0001 -0.0001 0.0000 67. O 5 (d2) 0.0003 -0.0003 -0.0003 -0.0003 -0.0000 -0.0002 0.0000 0.0000 68. O 5 (d3) 0.0005 -0.0003 -0.0002 0.0006 -0.0003 -0.0005 -0.0000 0.0000 69. O 5 (d4) 0.0004 0.0001 -0.0004 0.0003 0.0003 -0.0003 0.0000 -0.0000 70. O 5 (d1) -0.0000 0.0004 -0.0002 0.0005 -0.0002 -0.0003 0.0000 -0.0001 71. O 6 (S) 0.0010 0.0043 -0.0008 0.0065 -0.0011 -0.0003 0.0001 0.0007 72. O 6 (S) -0.0036 -0.0085 -0.0004 -0.0148 0.0024 0.0020 0.0004 -0.0013 73. O 6 (S) -0.0096 -0.0174 0.0124 -0.0223 0.0006 0.0093 -0.0001 -0.0014 74. O 6 (px) -0.0127 -0.0192 0.0005 -0.0491 0.0299 -0.0137 -0.0022 0.0000 75. O 6 (py) -0.0113 0.0268 -0.0005 0.0157 -0.0307 0.0182 0.0008 0.0013 76. O 6 (pz) -0.0192 -0.0020 -0.0108 -0.0102 -0.0159 -0.0231 -0.0000 0.0002 77. O 6 (px) -0.0068 -0.0149 0.0003 -0.0316 0.0193 -0.0097 -0.0012 -0.0003 78. O 6 (py) -0.0064 0.0169 -0.0007 0.0122 -0.0216 0.0115 0.0003 0.0010 79. O 6 (pz) -0.0146 0.0015 -0.0044 -0.0076 -0.0089 -0.0136 -0.0002 0.0002 80. O 6 (d5) -0.0002 -0.0003 -0.0004 -0.0006 -0.0004 -0.0003 0.0000 0.0000 81. O 6 (d2) 0.0004 0.0001 0.0008 -0.0001 0.0009 0.0008 -0.0001 0.0000 82. O 6 (d3) -0.0001 0.0004 0.0001 0.0001 0.0003 0.0007 0.0000 -0.0000 83. O 6 (d4) -0.0008 0.0015 -0.0000 0.0008 -0.0010 0.0007 0.0002 -0.0001 84. O 6 (d1) 0.0001 -0.0011 0.0003 0.0007 -0.0002 0.0000 -0.0000 -0.0000 85. O 7 (S) -0.0154 -0.0040 -0.0023 -0.0000 -0.0012 0.0030 0.0006 -0.0006 86. O 7 (S) 0.0371 0.0091 0.0037 0.0039 0.0035 -0.0040 -0.0012 0.0015 87. O 7 (S) 0.0668 0.0217 0.0191 0.0107 0.0094 0.0009 -0.0012 0.0018 88. O 7 (px) 0.0565 0.0037 0.0024 0.0248 0.0035 0.0033 -0.0027 0.0019 89. O 7 (py) 0.0001 -0.0027 0.0112 0.0145 -0.0013 0.0265 -0.0013 0.0021 90. O 7 (pz) -0.0089 0.0153 -0.0079 0.0062 0.0340 -0.0133 -0.0015 0.0009 91. O 7 (px) 0.0451 0.0030 0.0049 0.0150 0.0009 0.0012 -0.0011 0.0011 92. O 7 (py) -0.0099 -0.0014 0.0135 0.0041 0.0002 0.0194 -0.0007 0.0007 93. O 7 (pz) -0.0143 0.0148 -0.0034 0.0020 0.0242 -0.0091 -0.0014 0.0008 94. O 7 (d5) 0.0033 0.0001 -0.0012 0.0009 0.0006 -0.0010 0.0002 -0.0001 95. O 7 (d2) 0.0002 -0.0004 0.0008 -0.0001 -0.0002 0.0005 0.0000 -0.0002 96. O 7 (d3) 0.0012 -0.0006 -0.0011 0.0008 0.0005 -0.0004 0.0001 -0.0001 97. O 7 (d4) -0.0069 0.0017 0.0006 -0.0030 0.0009 -0.0006 -0.0000 -0.0003 98. O 7 (d1) 0.0006 0.0007 -0.0002 0.0006 0.0001 -0.0001 -0.0002 0.0000 99. O 8 (S) -0.0016 -0.0001 -0.0002 -0.0012 0.0000 -0.0000 0.0000 -0.0001 100. O 8 (S) 0.0025 0.0002 -0.0003 0.0004 0.0005 0.0013 -0.0000 0.0001 101. O 8 (S) 0.0053 0.0028 0.0033 0.0000 0.0020 0.0047 0.0002 0.0001 102. O 8 (px) 0.0181 -0.0008 -0.0008 0.0139 -0.0050 -0.0078 -0.0013 0.0012 103. O 8 (py) -0.0038 0.0010 -0.0014 0.0084 0.0007 -0.0067 0.0007 -0.0005 104. O 8 (pz) 0.0042 -0.0043 0.0032 0.0040 -0.0152 0.0083 0.0011 -0.0006 105. O 8 (px) 0.0125 -0.0008 -0.0007 0.0089 -0.0022 -0.0041 -0.0009 0.0009 106. O 8 (py) -0.0039 0.0015 -0.0008 0.0041 0.0011 -0.0039 0.0006 -0.0005 107. O 8 (pz) 0.0036 -0.0037 0.0024 0.0023 -0.0109 0.0064 0.0010 -0.0007 108. O 8 (d5) -0.0001 -0.0000 0.0001 -0.0003 -0.0000 0.0004 0.0000 -0.0000 109. O 8 (d2) 0.0001 -0.0000 -0.0000 0.0002 -0.0004 0.0000 0.0000 -0.0000 110. O 8 (d3) 0.0002 -0.0000 0.0000 0.0002 -0.0003 0.0000 0.0000 -0.0000 111. O 8 (d4) -0.0002 -0.0001 -0.0001 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 112. O 8 (d1) 0.0002 -0.0000 -0.0000 0.0006 -0.0002 -0.0005 -0.0000 -0.0000 113. C 9 (S) 0.0003 -0.0000 0.0003 0.0020 -0.0011 -0.0004 -0.0001 0.0001 114. C 9 (S) -0.0025 0.0003 -0.0003 -0.0064 0.0037 0.0023 0.0000 -0.0003 115. C 9 (S) -0.0011 -0.0015 -0.0045 -0.0047 0.0045 0.0011 0.0009 -0.0011 116. C 9 (px) -0.0020 -0.0011 -0.0016 0.0019 0.0005 0.0001 0.0005 -0.0004 117. C 9 (py) -0.0011 0.0017 0.0010 -0.0040 -0.0008 0.0003 -0.0001 0.0001 118. C 9 (pz) 0.0016 -0.0010 -0.0016 0.0027 -0.0006 -0.0022 0.0002 -0.0001 119. C 9 (px) 0.0019 -0.0040 -0.0027 0.0020 -0.0011 -0.0004 0.0006 -0.0004 120. C 9 (py) 0.0005 -0.0008 0.0006 -0.0011 -0.0028 0.0003 -0.0002 0.0002 121. C 9 (pz) -0.0001 -0.0003 -0.0022 0.0004 -0.0003 -0.0016 0.0002 -0.0001 122. C 9 (d5) -0.0005 0.0001 0.0002 -0.0006 0.0002 0.0002 -0.0000 0.0000 123. C 9 (d2) -0.0004 0.0001 0.0001 -0.0004 0.0002 0.0001 -0.0000 -0.0000 124. C 9 (d3) -0.0001 0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0000 125. C 9 (d4) 0.0000 -0.0000 -0.0000 0.0004 -0.0002 0.0003 0.0000 -0.0000 126. C 9 (d1) 0.0000 -0.0001 0.0002 0.0002 -0.0002 0.0002 -0.0000 0.0000 127. H10 (S) -0.0038 0.0011 0.0020 -0.0069 0.0026 0.0033 -0.0003 -0.0000 128. H10 (S) -0.0024 -0.0000 0.0003 -0.0026 0.0002 -0.0001 -0.0002 0.0001 129. H10 (px) -0.0001 -0.0001 -0.0000 0.0001 -0.0001 -0.0000 0.0000 -0.0000 130. H10 (py) 0.0002 0.0001 0.0001 -0.0001 -0.0000 0.0000 -0.0000 0.0000 131. H10 (pz) -0.0001 0.0000 0.0000 -0.0004 0.0002 0.0001 -0.0000 -0.0000 132. H11 (S) 0.0020 -0.0010 -0.0006 0.0003 0.0004 0.0002 -0.0002 0.0000 133. H11 (S) 0.0016 -0.0021 -0.0003 0.0020 -0.0028 0.0006 0.0002 -0.0000 134. H11 (px) -0.0002 -0.0000 -0.0001 -0.0003 0.0002 0.0001 0.0000 -0.0000 135. H11 (py) 0.0003 0.0000 -0.0000 -0.0001 0.0001 -0.0000 -0.0000 0.0000 136. H11 (pz) 0.0001 0.0000 -0.0000 0.0002 -0.0001 -0.0001 0.0000 0.0000 137. H12 (S) -0.0005 0.0014 0.0000 -0.0058 0.0015 0.0001 -0.0000 -0.0001 138. H12 (S) 0.0039 -0.0004 0.0005 -0.0000 0.0005 -0.0006 -0.0002 0.0002 139. H12 (px) -0.0001 -0.0002 0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 140. H12 (py) -0.0001 0.0000 -0.0000 0.0004 -0.0001 -0.0001 0.0000 0.0000 141. H12 (pz) 0.0000 -0.0001 -0.0001 0.0003 -0.0001 -0.0001 0.0000 -0.0000 142. C13 (S) -0.0018 0.0008 0.0011 -0.0082 0.0024 0.0015 0.0008 0.0008 143. C13 (S) -0.0007 0.0009 -0.0020 0.0257 -0.0101 -0.0039 -0.0006 -0.0002 144. C13 (S) 0.0025 0.0008 -0.0137 0.0104 0.0006 -0.0060 0.0006 -0.0004 145. C13 (px) 0.3811 0.0110 0.0076 0.1456 -0.0009 0.0066 0.0044 0.0099 146. C13 (py) 0.0110 0.3969 -0.0034 0.0069 0.1537 0.0013 -0.0007 0.0005 147. C13 (pz) 0.0076 -0.0034 0.3982 0.0083 -0.0006 0.1653 -0.0159 0.0021 148. C13 (px) 0.1456 0.0069 0.0083 0.0638 -0.0039 0.0059 0.0011 0.0042 149. C13 (py) -0.0009 0.1537 -0.0006 -0.0039 0.0668 -0.0007 -0.0003 -0.0001 150. C13 (pz) 0.0066 0.0013 0.1653 0.0059 -0.0007 0.0715 -0.0065 0.0010 151. C13 (d5) 0.0044 -0.0007 -0.0159 0.0011 -0.0003 -0.0065 0.0010 -0.0003 152. C13 (d2) 0.0099 0.0005 0.0021 0.0042 -0.0001 0.0010 -0.0003 0.0008 153. C13 (d3) 0.0014 0.0118 0.0001 0.0005 0.0042 0.0001 0.0001 -0.0002 154. C13 (d4) -0.0093 0.0116 -0.0013 -0.0032 0.0045 -0.0003 -0.0000 -0.0004 155. C13 (d1) 0.0141 0.0022 0.0009 0.0050 0.0010 0.0005 0.0003 0.0003 156. H14 (S) 0.0296 -0.0023 -0.3454 0.0176 -0.0065 -0.1444 0.0146 -0.0020 157. H14 (S) 0.0200 -0.0034 -0.1307 0.0041 -0.0015 -0.0530 0.0066 -0.0018 158. H14 (px) 0.0104 0.0013 0.0040 0.0039 0.0005 0.0017 -0.0001 0.0003 159. H14 (py) 0.0014 0.0132 -0.0008 0.0005 0.0052 -0.0002 0.0000 0.0000 160. H14 (pz) 0.0039 -0.0009 -0.0142 0.0027 -0.0009 -0.0061 0.0006 0.0000 161. H15 (S) 0.2484 0.2067 0.1335 0.1099 0.0727 0.0572 -0.0033 0.0073 162. H15 (S) 0.0976 0.0736 0.0509 0.0353 0.0294 0.0204 -0.0012 0.0029 163. H15 (px) -0.0037 -0.0109 -0.0070 -0.0024 -0.0040 -0.0027 0.0003 -0.0001 164. H15 (py) -0.0112 0.0030 -0.0069 -0.0055 0.0019 -0.0029 0.0002 -0.0003 165. H15 (pz) -0.0062 -0.0059 0.0098 -0.0026 -0.0021 0.0041 -0.0005 -0.0001 166. H16 (S) 0.0324 -0.3235 0.1263 0.0244 -0.1304 0.0487 -0.0047 0.0017 167. H16 (S) 0.0167 -0.1281 0.0512 0.0067 -0.0486 0.0186 -0.0024 0.0014 168. H16 (px) 0.0108 0.0040 -0.0003 0.0040 0.0015 0.0001 0.0002 0.0003 169. H16 (py) 0.0040 -0.0110 0.0090 0.0030 -0.0049 0.0035 -0.0003 0.0001 170. H16 (pz) -0.0004 0.0082 0.0102 -0.0005 0.0034 0.0043 -0.0004 0.0001 171. H17 (S) -0.0052 0.0020 0.0041 -0.0127 0.0005 0.0027 -0.0008 0.0001 172. H17 (S) -0.0010 0.0003 -0.0025 -0.0033 -0.0011 -0.0025 -0.0000 -0.0002 173. H17 (px) 0.0000 0.0002 -0.0001 0.0001 -0.0001 -0.0000 0.0000 -0.0000 174. H17 (py) 0.0000 -0.0000 0.0002 0.0003 -0.0002 0.0003 0.0000 -0.0000 175. H17 (pz) 0.0007 -0.0005 -0.0004 0.0010 -0.0002 -0.0004 0.0001 -0.0000 176. H18 (S) 0.0264 -0.0099 -0.0386 -0.0003 -0.0040 -0.0117 0.0095 -0.0132 177. H18 (S) 0.0273 -0.0050 -0.0487 0.0047 -0.0030 -0.0181 0.0053 -0.0042 178. H18 (px) -0.0065 0.0027 0.0013 -0.0027 0.0012 0.0005 -0.0001 -0.0003 179. H18 (py) 0.0041 -0.0021 -0.0009 0.0017 -0.0014 -0.0002 0.0000 0.0001 180. H18 (pz) 0.0014 -0.0006 -0.0025 0.0004 0.0000 -0.0014 -0.0002 0.0008 AO 153 154 155 156 157 158 159 160 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0003 0.0000 0.0003 0.0002 0.0022 -0.0001 -0.0003 -0.0002 2. C 1 (S) -0.0008 0.0001 -0.0008 0.0009 -0.0037 -0.0005 0.0002 0.0004 3. C 1 (S) -0.0003 -0.0012 -0.0014 -0.0081 -0.0060 -0.0007 0.0002 0.0003 4. C 1 (px) -0.0012 -0.0001 -0.0012 0.0070 -0.0020 -0.0011 -0.0001 0.0007 5. C 1 (py) 0.0002 -0.0008 0.0003 -0.0041 0.0059 0.0001 -0.0001 -0.0000 6. C 1 (pz) -0.0004 -0.0004 -0.0003 -0.0025 -0.0041 0.0004 -0.0000 0.0001 7. C 1 (px) 0.0006 -0.0002 0.0005 -0.0043 -0.0023 0.0000 0.0002 -0.0001 8. C 1 (py) -0.0006 -0.0002 0.0001 -0.0025 -0.0032 -0.0001 0.0001 0.0000 9. C 1 (pz) -0.0005 -0.0003 -0.0004 -0.0026 -0.0056 0.0002 0.0001 0.0001 10. C 1 (d5) 0.0000 0.0001 -0.0001 -0.0001 -0.0004 -0.0000 -0.0000 -0.0000 11. C 1 (d2) -0.0002 0.0001 0.0001 0.0006 -0.0037 0.0002 0.0000 -0.0000 12. C 1 (d3) 0.0000 0.0000 0.0000 -0.0006 -0.0003 0.0000 0.0000 -0.0000 13. C 1 (d4) -0.0002 -0.0002 -0.0000 0.0015 0.0000 0.0001 -0.0000 0.0001 14. C 1 (d1) -0.0003 0.0005 0.0005 -0.0012 0.0000 0.0001 -0.0000 -0.0001 15. C 2 (S) -0.0013 -0.0049 0.0053 0.0049 0.0042 0.0009 -0.0002 0.0001 16. C 2 (S) 0.0022 0.0083 -0.0094 -0.0248 -0.0118 -0.0031 0.0008 -0.0013 17. C 2 (S) 0.0022 0.0064 -0.0089 0.0064 -0.0161 -0.0025 0.0010 0.0020 18. C 2 (px) 0.0045 0.0063 -0.0095 -0.0400 -0.0322 -0.0068 0.0033 0.0011 19. C 2 (py) 0.0004 -0.0106 -0.0039 0.0055 0.0032 0.0039 -0.0008 -0.0002 20. C 2 (pz) 0.0050 -0.0016 0.0059 0.0278 0.0532 0.0019 -0.0002 -0.0018 21. C 2 (px) 0.0020 0.0031 -0.0037 -0.0292 -0.0220 -0.0029 0.0014 0.0010 22. C 2 (py) 0.0009 -0.0028 -0.0011 0.0042 0.0032 0.0017 0.0004 -0.0002 23. C 2 (pz) 0.0015 -0.0011 0.0032 -0.0065 0.0159 0.0012 -0.0002 -0.0019 24. C 2 (d5) 0.0003 -0.0000 0.0002 0.0092 0.0077 -0.0002 0.0001 0.0001 25. C 2 (d2) -0.0003 -0.0001 0.0004 -0.0167 -0.0051 0.0004 -0.0002 -0.0008 26. C 2 (d3) 0.0001 0.0005 0.0002 0.0063 0.0030 -0.0002 -0.0000 0.0003 27. C 2 (d4) 0.0002 0.0008 0.0005 0.0023 -0.0003 0.0001 0.0005 0.0004 28. C 2 (d1) 0.0002 0.0006 0.0009 -0.0009 0.0000 0.0004 0.0005 -0.0004 29. C 3 (S) -0.0000 0.0011 0.0017 0.0046 0.0046 -0.0004 0.0001 0.0004 30. C 3 (S) -0.0009 -0.0032 -0.0038 -0.0123 -0.0129 0.0009 -0.0007 -0.0007 31. C 3 (S) -0.0018 -0.0057 -0.0029 -0.0320 -0.0133 0.0013 -0.0022 -0.0016 32. C 3 (px) -0.0011 -0.0017 -0.0015 -0.0075 -0.0084 0.0003 -0.0008 -0.0006 33. C 3 (py) 0.0024 0.0064 0.0078 0.0276 0.0167 -0.0018 0.0015 0.0007 34. C 3 (pz) 0.0007 -0.0026 -0.0020 0.0066 -0.0065 0.0011 -0.0012 0.0002 35. C 3 (px) -0.0002 -0.0003 0.0001 0.0157 0.0038 0.0003 0.0004 0.0005 36. C 3 (py) 0.0013 0.0027 0.0009 0.0197 0.0041 -0.0006 0.0008 0.0011 37. C 3 (pz) 0.0001 -0.0011 -0.0005 0.0035 -0.0037 0.0002 -0.0008 0.0001 38. C 3 (d5) 0.0000 -0.0002 0.0001 0.0020 0.0024 0.0001 -0.0001 0.0000 39. C 3 (d2) 0.0001 0.0000 -0.0001 -0.0013 -0.0029 -0.0000 -0.0001 -0.0001 40. C 3 (d3) -0.0002 0.0000 0.0000 -0.0012 -0.0023 -0.0001 -0.0000 0.0001 41. C 3 (d4) -0.0001 -0.0003 0.0004 -0.0008 0.0021 -0.0001 0.0001 -0.0000 42. C 3 (d1) -0.0001 -0.0001 0.0007 0.0024 0.0005 0.0003 -0.0002 -0.0001 43. C 4 (S) -0.0002 -0.0002 -0.0003 0.0008 0.0001 0.0000 -0.0002 0.0001 44. C 4 (S) 0.0004 0.0008 0.0005 -0.0030 -0.0005 -0.0002 0.0003 -0.0002 45. C 4 (S) 0.0011 0.0011 0.0010 -0.0048 0.0044 0.0002 0.0004 -0.0004 46. C 4 (px) 0.0004 0.0010 0.0010 -0.0016 -0.0012 -0.0001 0.0002 -0.0001 47. C 4 (py) -0.0003 0.0011 0.0003 0.0055 -0.0017 -0.0002 0.0001 -0.0001 48. C 4 (pz) -0.0005 0.0003 -0.0009 -0.0061 -0.0058 -0.0001 -0.0001 -0.0001 49. C 4 (px) 0.0001 0.0005 0.0003 0.0144 0.0045 0.0000 0.0001 0.0011 50. C 4 (py) -0.0008 0.0002 -0.0005 -0.0012 -0.0046 -0.0002 0.0002 -0.0002 51. C 4 (pz) -0.0004 -0.0000 -0.0005 -0.0027 -0.0016 -0.0002 -0.0001 0.0001 52. C 4 (d5) 0.0001 0.0000 -0.0000 0.0003 -0.0004 -0.0000 -0.0000 -0.0000 53. C 4 (d2) -0.0000 -0.0000 -0.0001 -0.0003 0.0003 0.0000 -0.0000 0.0000 54. C 4 (d3) 0.0000 0.0000 0.0000 -0.0004 0.0005 -0.0000 0.0000 0.0000 55. C 4 (d4) 0.0001 0.0002 0.0002 0.0005 0.0005 -0.0000 0.0000 -0.0000 56. C 4 (d1) 0.0000 0.0000 0.0001 -0.0002 0.0002 0.0000 0.0000 -0.0000 57. O 5 (S) -0.0000 0.0003 0.0002 -0.0001 -0.0009 -0.0000 -0.0002 -0.0000 58. O 5 (S) -0.0000 -0.0005 -0.0004 -0.0008 0.0009 -0.0001 0.0002 0.0001 59. O 5 (S) -0.0002 -0.0006 -0.0004 0.0042 0.0014 -0.0002 0.0005 0.0004 60. O 5 (px) 0.0008 0.0015 0.0010 0.0016 0.0083 -0.0009 0.0011 0.0004 61. O 5 (py) -0.0016 -0.0032 -0.0036 -0.0081 -0.0012 0.0006 -0.0011 0.0004 62. O 5 (pz) -0.0003 0.0008 -0.0004 -0.0068 0.0103 -0.0006 0.0008 0.0004 63. O 5 (px) 0.0004 0.0014 0.0010 0.0054 0.0062 -0.0005 0.0010 0.0004 64. O 5 (py) -0.0012 -0.0027 -0.0025 -0.0066 0.0002 0.0006 -0.0009 0.0001 65. O 5 (pz) -0.0002 0.0007 -0.0003 -0.0074 0.0070 -0.0005 0.0007 0.0002 66. O 5 (d5) -0.0000 -0.0001 -0.0001 -0.0003 0.0001 -0.0000 -0.0000 0.0000 67. O 5 (d2) 0.0000 -0.0001 -0.0000 0.0002 0.0001 0.0000 -0.0000 0.0000 68. O 5 (d3) -0.0000 -0.0001 -0.0000 0.0001 -0.0002 0.0000 -0.0000 -0.0000 69. O 5 (d4) 0.0000 -0.0000 -0.0000 0.0004 0.0002 0.0000 0.0000 0.0000 70. O 5 (d1) 0.0000 0.0001 0.0001 0.0001 0.0001 -0.0000 -0.0000 -0.0000 71. O 6 (S) 0.0003 -0.0003 -0.0000 0.0016 -0.0023 -0.0000 0.0000 -0.0001 72. O 6 (S) -0.0002 0.0006 0.0004 -0.0014 0.0051 0.0001 -0.0002 -0.0001 73. O 6 (S) -0.0005 0.0006 0.0003 -0.0126 0.0041 0.0000 -0.0006 -0.0005 74. O 6 (px) -0.0019 -0.0036 -0.0021 -0.0089 0.0059 0.0006 -0.0007 0.0004 75. O 6 (py) 0.0026 0.0030 -0.0012 0.0050 -0.0136 -0.0002 0.0001 0.0004 76. O 6 (pz) 0.0004 0.0002 0.0010 0.0093 -0.0207 -0.0000 -0.0010 0.0001 77. O 6 (px) -0.0013 -0.0022 -0.0009 -0.0050 0.0049 0.0003 -0.0005 0.0002 78. O 6 (py) 0.0017 0.0017 -0.0011 0.0021 -0.0103 -0.0001 0.0000 0.0001 79. O 6 (pz) 0.0002 0.0004 0.0008 0.0037 -0.0146 -0.0001 -0.0006 -0.0000 80. O 6 (d5) 0.0000 -0.0000 -0.0000 0.0002 -0.0002 0.0000 -0.0000 0.0000 81. O 6 (d2) -0.0000 -0.0000 -0.0001 -0.0008 0.0005 0.0000 0.0000 -0.0000 82. O 6 (d3) 0.0000 0.0001 0.0000 0.0001 0.0006 -0.0000 0.0000 0.0000 83. O 6 (d4) 0.0001 0.0003 0.0002 0.0007 -0.0001 -0.0001 0.0001 0.0000 84. O 6 (d1) -0.0001 -0.0000 0.0000 -0.0004 0.0000 -0.0000 -0.0000 -0.0001 85. O 7 (S) 0.0001 -0.0011 -0.0004 0.0057 -0.0003 -0.0001 -0.0001 0.0002 86. O 7 (S) 0.0001 0.0017 0.0016 -0.0110 0.0013 0.0008 0.0001 -0.0004 87. O 7 (S) 0.0011 0.0008 0.0027 -0.0262 0.0020 0.0016 0.0006 -0.0012 88. O 7 (px) 0.0002 0.0044 0.0032 -0.0192 0.0016 0.0010 -0.0002 -0.0012 89. O 7 (py) -0.0049 0.0060 0.0033 -0.0043 -0.0024 -0.0001 -0.0004 -0.0000 90. O 7 (pz) -0.0031 0.0025 0.0009 0.0016 -0.0431 0.0027 0.0003 -0.0009 91. O 7 (px) 0.0007 0.0014 0.0023 -0.0139 0.0031 0.0008 0.0000 -0.0008 92. O 7 (py) -0.0030 0.0042 0.0023 -0.0063 -0.0013 -0.0004 -0.0002 -0.0001 93. O 7 (pz) -0.0020 0.0016 0.0000 0.0003 -0.0318 0.0016 0.0003 -0.0005 94. O 7 (d5) 0.0001 -0.0001 0.0001 0.0010 0.0006 0.0001 0.0000 -0.0000 95. O 7 (d2) 0.0001 0.0002 0.0001 -0.0005 0.0008 -0.0000 -0.0000 -0.0001 96. O 7 (d3) -0.0001 0.0002 0.0001 0.0009 -0.0004 0.0001 -0.0000 -0.0000 97. O 7 (d4) 0.0001 0.0001 -0.0002 -0.0001 -0.0005 -0.0002 0.0001 0.0000 98. O 7 (d1) 0.0000 0.0002 -0.0001 -0.0005 -0.0003 0.0000 0.0000 -0.0000 99. O 8 (S) 0.0000 -0.0001 -0.0002 0.0002 0.0004 -0.0000 -0.0000 0.0000 100. O 8 (S) -0.0000 0.0002 0.0003 0.0000 0.0000 0.0001 0.0000 -0.0001 101. O 8 (S) -0.0001 0.0001 0.0007 -0.0009 -0.0008 0.0002 0.0001 -0.0001 102. O 8 (px) -0.0004 0.0024 0.0016 -0.0056 -0.0069 0.0004 0.0002 -0.0003 103. O 8 (py) -0.0000 -0.0010 -0.0009 0.0040 -0.0067 0.0004 0.0001 -0.0002 104. O 8 (pz) 0.0005 0.0003 0.0008 0.0001 0.0156 -0.0005 -0.0000 0.0001 105. O 8 (px) -0.0005 0.0017 0.0011 -0.0037 -0.0046 0.0003 0.0001 -0.0002 106. O 8 (py) 0.0001 -0.0008 -0.0007 0.0032 -0.0044 0.0002 0.0001 -0.0001 107. O 8 (pz) 0.0005 0.0002 0.0007 0.0007 0.0127 -0.0004 -0.0000 0.0001 108. O 8 (d5) 0.0000 -0.0000 0.0000 -0.0000 0.0003 -0.0000 -0.0000 0.0000 109. O 8 (d2) 0.0000 0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 110. O 8 (d3) 0.0000 -0.0000 0.0000 -0.0000 0.0003 0.0000 0.0000 -0.0000 111. O 8 (d4) -0.0000 0.0001 0.0000 0.0001 -0.0002 -0.0000 0.0000 0.0000 112. O 8 (d1) -0.0000 0.0000 0.0000 -0.0000 -0.0003 0.0000 0.0000 -0.0000 113. C 9 (S) 0.0000 -0.0001 -0.0000 -0.0005 -0.0005 0.0000 -0.0000 -0.0000 114. C 9 (S) -0.0000 0.0004 -0.0001 0.0001 0.0014 -0.0000 0.0000 -0.0000 115. C 9 (S) 0.0001 0.0006 0.0003 0.0128 0.0055 0.0000 0.0001 0.0009 116. C 9 (px) -0.0001 -0.0000 -0.0000 0.0038 0.0024 -0.0001 0.0002 0.0001 117. C 9 (py) 0.0001 0.0000 0.0001 -0.0011 0.0000 -0.0001 0.0001 -0.0000 118. C 9 (pz) -0.0000 -0.0000 0.0002 0.0020 0.0003 0.0000 -0.0001 0.0000 119. C 9 (px) -0.0001 -0.0004 -0.0002 0.0069 0.0026 0.0001 -0.0001 0.0004 120. C 9 (py) 0.0000 0.0002 0.0002 -0.0026 -0.0002 -0.0001 -0.0000 -0.0002 121. C 9 (pz) -0.0001 0.0003 0.0002 0.0033 -0.0001 0.0000 -0.0000 0.0001 122. C 9 (d5) -0.0000 0.0000 -0.0000 -0.0003 -0.0002 -0.0000 0.0000 -0.0000 123. C 9 (d2) -0.0000 0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 124. C 9 (d3) 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0000 125. C 9 (d4) -0.0000 0.0001 0.0000 0.0003 -0.0000 -0.0000 0.0000 0.0000 126. C 9 (d1) -0.0000 0.0000 0.0000 -0.0002 -0.0002 0.0000 -0.0000 -0.0000 127. H10 (S) -0.0000 0.0003 -0.0002 -0.0023 -0.0004 -0.0001 0.0001 -0.0001 128. H10 (S) -0.0001 -0.0000 -0.0002 -0.0004 -0.0029 0.0000 -0.0001 -0.0000 129. H10 (px) -0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 130. H10 (py) 0.0000 -0.0000 0.0000 -0.0001 0.0001 0.0000 0.0000 0.0000 131. H10 (pz) 0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 132. H11 (S) -0.0000 0.0002 -0.0001 -0.0004 -0.0009 0.0001 -0.0002 -0.0000 133. H11 (S) 0.0000 -0.0003 -0.0002 0.0010 0.0005 0.0000 -0.0002 0.0000 134. H11 (px) -0.0000 0.0000 -0.0000 0.0001 0.0002 -0.0000 -0.0000 0.0000 135. H11 (py) 0.0000 0.0000 -0.0000 -0.0001 -0.0001 0.0000 -0.0000 -0.0000 136. H11 (pz) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 137. H12 (S) 0.0002 0.0000 0.0001 -0.0005 0.0012 -0.0000 0.0001 -0.0000 138. H12 (S) 0.0001 -0.0005 -0.0002 -0.0013 0.0005 0.0001 -0.0000 0.0000 139. H12 (px) -0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 140. H12 (py) -0.0000 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 141. H12 (pz) 0.0000 -0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 142. C13 (S) -0.0004 -0.0015 0.0014 -0.0718 -0.0027 0.0006 0.0001 -0.0123 143. C13 (S) 0.0002 0.0014 -0.0010 0.1404 0.0127 -0.0013 0.0001 0.0177 144. C13 (S) -0.0003 0.0011 0.0003 0.0847 0.0105 -0.0005 0.0002 0.0096 145. C13 (px) 0.0014 -0.0093 0.0141 0.0296 0.0200 0.0104 0.0014 0.0039 146. C13 (py) 0.0118 0.0116 0.0022 -0.0023 -0.0034 0.0013 0.0132 -0.0009 147. C13 (pz) 0.0001 -0.0013 0.0009 -0.3454 -0.1307 0.0040 -0.0008 -0.0142 148. C13 (px) 0.0005 -0.0032 0.0050 0.0176 0.0041 0.0039 0.0005 0.0027 149. C13 (py) 0.0042 0.0045 0.0010 -0.0065 -0.0015 0.0005 0.0052 -0.0009 150. C13 (pz) 0.0001 -0.0003 0.0005 -0.1444 -0.0530 0.0017 -0.0002 -0.0061 151. C13 (d5) 0.0001 -0.0000 0.0003 0.0146 0.0066 -0.0001 0.0000 0.0006 152. C13 (d2) -0.0002 -0.0004 0.0003 -0.0020 -0.0018 0.0003 0.0000 0.0000 153. C13 (d3) 0.0005 0.0003 0.0001 0.0003 0.0006 0.0001 0.0004 -0.0000 154. C13 (d4) 0.0003 0.0009 -0.0002 0.0009 0.0001 -0.0003 0.0004 -0.0000 155. C13 (d1) 0.0001 -0.0002 0.0008 0.0004 0.0008 0.0004 0.0001 0.0000 156. H14 (S) 0.0003 0.0009 0.0004 0.3708 0.1251 -0.0032 0.0007 0.0211 157. H14 (S) 0.0006 0.0001 0.0008 0.1251 0.0540 -0.0010 0.0003 0.0057 158. H14 (px) 0.0001 -0.0003 0.0004 -0.0032 -0.0010 0.0003 0.0001 -0.0001 159. H14 (py) 0.0004 0.0004 0.0001 0.0007 0.0003 0.0001 0.0005 0.0000 160. H14 (pz) -0.0000 -0.0000 0.0000 0.0211 0.0057 -0.0001 0.0000 0.0016 161. H15 (S) 0.0068 0.0005 0.0101 -0.0302 -0.0268 0.0079 0.0073 0.0058 162. H15 (S) 0.0024 -0.0002 0.0043 -0.0305 -0.0109 0.0032 0.0026 -0.0001 163. H15 (px) -0.0003 -0.0003 -0.0002 -0.0001 0.0017 -0.0001 -0.0004 -0.0005 164. H15 (py) 0.0000 0.0003 -0.0003 -0.0003 0.0010 -0.0003 0.0001 -0.0006 165. H15 (pz) -0.0002 -0.0001 -0.0002 -0.0123 -0.0041 -0.0001 -0.0002 -0.0008 166. H16 (S) -0.0095 -0.0107 -0.0011 -0.0367 -0.0319 0.0007 -0.0109 0.0052 167. H16 (S) -0.0039 -0.0052 -0.0009 -0.0365 -0.0169 0.0007 -0.0043 -0.0004 168. H16 (px) 0.0001 -0.0001 0.0004 0.0006 0.0008 0.0003 0.0002 0.0000 169. H16 (py) -0.0003 -0.0004 0.0001 0.0008 -0.0018 0.0001 -0.0004 0.0008 170. H16 (pz) 0.0002 0.0002 0.0001 -0.0121 -0.0039 0.0001 0.0003 -0.0008 171. H17 (S) -0.0001 0.0006 -0.0003 -0.0046 -0.0056 -0.0001 -0.0000 -0.0002 172. H17 (S) 0.0001 0.0002 -0.0001 0.0024 -0.0017 -0.0000 -0.0001 0.0000 173. H17 (px) 0.0000 0.0000 0.0000 -0.0001 0.0001 -0.0000 0.0000 -0.0000 174. H17 (py) 0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 175. H17 (pz) 0.0000 -0.0001 0.0000 0.0004 0.0003 0.0000 -0.0000 0.0000 176. H18 (S) 0.0052 0.0025 0.0013 0.0484 0.0602 -0.0001 0.0001 -0.0007 177. H18 (S) 0.0019 0.0003 0.0017 0.0492 0.0379 -0.0002 0.0002 0.0013 178. H18 (px) 0.0001 0.0002 -0.0002 -0.0012 -0.0004 -0.0002 0.0001 -0.0001 179. H18 (py) -0.0000 -0.0003 -0.0001 0.0006 0.0004 0.0001 -0.0001 0.0000 180. H18 (pz) -0.0003 -0.0003 0.0002 0.0010 -0.0012 0.0000 -0.0000 0.0001 AO 161 162 163 164 165 166 167 168 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0036 0.0019 -0.0000 0.0000 -0.0001 -0.0014 0.0006 -0.0002 2. C 1 (S) -0.0143 -0.0094 -0.0000 0.0005 0.0005 0.0038 -0.0007 -0.0004 3. C 1 (S) -0.0117 -0.0079 -0.0005 0.0004 0.0007 0.0045 0.0035 -0.0007 4. C 1 (px) -0.0255 -0.0200 -0.0008 0.0013 0.0007 0.0075 -0.0040 -0.0008 5. C 1 (py) 0.0065 0.0054 0.0001 -0.0003 -0.0002 -0.0027 0.0070 -0.0000 6. C 1 (pz) -0.0001 -0.0007 -0.0002 0.0000 -0.0000 0.0007 0.0059 -0.0005 7. C 1 (px) 0.0074 0.0056 -0.0003 -0.0002 -0.0000 -0.0005 -0.0018 0.0001 8. C 1 (py) -0.0005 -0.0024 -0.0005 0.0002 0.0002 0.0021 -0.0023 0.0002 9. C 1 (pz) 0.0008 -0.0020 -0.0003 0.0000 0.0001 0.0011 0.0018 -0.0002 10. C 1 (d5) -0.0004 0.0001 0.0001 0.0000 -0.0000 -0.0007 0.0005 -0.0001 11. C 1 (d2) 0.0012 -0.0011 -0.0001 0.0000 0.0000 -0.0002 0.0013 -0.0001 12. C 1 (d3) 0.0006 0.0009 0.0001 -0.0000 -0.0000 -0.0003 0.0005 -0.0000 13. C 1 (d4) -0.0004 -0.0016 -0.0002 0.0000 0.0000 0.0017 -0.0009 0.0002 14. C 1 (d1) 0.0033 0.0022 0.0000 -0.0000 -0.0000 -0.0003 -0.0023 0.0003 15. C 2 (S) 0.0109 0.0123 0.0011 -0.0005 -0.0000 0.0083 0.0071 0.0019 16. C 2 (S) -0.0375 -0.0267 -0.0019 0.0020 0.0011 -0.0275 -0.0171 -0.0038 17. C 2 (S) -0.0015 -0.0329 -0.0028 -0.0011 -0.0000 -0.0124 -0.0147 -0.0033 18. C 2 (px) -0.0298 -0.0310 -0.0069 0.0027 0.0020 -0.0399 -0.0288 -0.0069 19. C 2 (py) 0.0221 0.0015 0.0032 -0.0029 -0.0010 0.0196 0.0342 0.0029 20. C 2 (pz) 0.0049 0.0089 0.0022 -0.0010 -0.0017 -0.0064 -0.0096 0.0033 21. C 2 (px) 0.0099 -0.0066 -0.0045 -0.0001 0.0011 -0.0001 -0.0119 -0.0029 22. C 2 (py) 0.0234 0.0048 0.0010 -0.0012 -0.0008 -0.0159 0.0022 0.0018 23. C 2 (pz) 0.0015 0.0103 0.0010 0.0001 -0.0002 -0.0006 0.0005 0.0015 24. C 2 (d5) -0.0079 -0.0019 0.0006 0.0004 -0.0002 -0.0081 -0.0035 0.0002 25. C 2 (d2) 0.0069 0.0046 -0.0000 -0.0003 0.0004 0.0053 0.0025 0.0003 26. C 2 (d3) -0.0010 0.0007 -0.0000 0.0001 -0.0002 -0.0028 -0.0025 -0.0000 27. C 2 (d4) 0.0144 0.0036 -0.0010 -0.0002 -0.0004 -0.0073 -0.0064 0.0003 28. C 2 (d1) 0.0103 0.0055 -0.0001 0.0002 -0.0002 -0.0164 -0.0051 0.0005 29. C 3 (S) 0.0028 0.0040 -0.0006 -0.0000 -0.0001 -0.0097 -0.0061 0.0002 30. C 3 (S) -0.0068 -0.0125 0.0015 -0.0006 0.0007 0.0262 0.0177 -0.0003 31. C 3 (S) -0.0214 -0.0040 0.0023 -0.0010 0.0015 0.0618 0.0389 -0.0002 32. C 3 (px) -0.0091 -0.0096 0.0012 0.0001 0.0009 0.0093 0.0132 0.0003 33. C 3 (py) 0.0146 0.0033 -0.0017 0.0012 -0.0005 -0.0437 -0.0471 0.0004 34. C 3 (pz) -0.0043 0.0115 -0.0000 0.0000 -0.0005 0.0116 0.0091 0.0000 35. C 3 (px) -0.0024 0.0049 -0.0002 0.0009 -0.0008 -0.0140 0.0004 0.0000 36. C 3 (py) 0.0117 -0.0008 -0.0010 -0.0001 -0.0008 -0.0258 -0.0182 -0.0001 37. C 3 (pz) -0.0077 0.0034 0.0001 0.0003 0.0000 0.0107 0.0044 -0.0002 38. C 3 (d5) -0.0003 -0.0018 0.0003 -0.0002 -0.0000 0.0014 0.0011 0.0001 39. C 3 (d2) -0.0001 0.0017 -0.0002 0.0001 0.0000 -0.0001 -0.0009 -0.0001 40. C 3 (d3) -0.0019 0.0017 -0.0002 0.0003 0.0001 0.0005 -0.0001 -0.0002 41. C 3 (d4) -0.0024 0.0050 -0.0003 0.0005 -0.0001 0.0007 0.0007 -0.0000 42. C 3 (d1) 0.0023 0.0012 0.0002 -0.0002 -0.0001 0.0024 -0.0004 0.0003 43. C 4 (S) -0.0023 -0.0004 -0.0001 0.0001 0.0001 0.0021 0.0013 0.0002 44. C 4 (S) 0.0026 -0.0005 0.0001 -0.0000 0.0000 -0.0057 -0.0029 -0.0004 45. C 4 (S) 0.0130 0.0112 0.0009 -0.0004 -0.0004 -0.0140 0.0012 -0.0001 46. C 4 (px) 0.0035 -0.0023 0.0002 -0.0002 0.0001 -0.0061 -0.0040 -0.0002 47. C 4 (py) -0.0033 -0.0114 -0.0002 0.0003 0.0003 0.0007 -0.0115 0.0002 48. C 4 (pz) -0.0025 0.0032 -0.0004 0.0002 0.0002 0.0039 0.0014 0.0001 49. C 4 (px) 0.0048 -0.0033 -0.0004 -0.0006 -0.0005 0.0038 0.0007 -0.0001 50. C 4 (py) -0.0075 -0.0095 -0.0002 0.0006 0.0005 -0.0020 -0.0049 -0.0000 51. C 4 (pz) -0.0034 -0.0030 -0.0004 -0.0000 0.0002 0.0066 0.0004 -0.0000 52. C 4 (d5) -0.0003 0.0005 -0.0000 0.0000 0.0000 -0.0002 -0.0003 0.0000 53. C 4 (d2) 0.0001 -0.0001 0.0000 -0.0000 0.0000 0.0003 0.0005 0.0000 54. C 4 (d3) 0.0002 0.0003 -0.0000 0.0000 -0.0000 -0.0002 -0.0000 0.0000 55. C 4 (d4) -0.0001 0.0007 -0.0001 0.0001 -0.0000 -0.0007 -0.0015 -0.0000 56. C 4 (d1) 0.0009 -0.0001 0.0000 -0.0000 -0.0000 -0.0007 -0.0001 0.0000 57. O 5 (S) 0.0005 -0.0023 0.0003 -0.0003 0.0003 0.0015 -0.0003 0.0004 58. O 5 (S) -0.0023 0.0050 -0.0005 0.0005 -0.0003 -0.0018 0.0027 -0.0005 59. O 5 (S) -0.0031 0.0108 -0.0012 0.0013 -0.0007 -0.0132 0.0013 -0.0004 60. O 5 (px) 0.0003 0.0146 -0.0018 0.0015 -0.0007 -0.0141 -0.0131 -0.0006 61. O 5 (py) -0.0041 -0.0070 0.0014 -0.0014 0.0005 0.0179 0.0279 0.0006 62. O 5 (pz) 0.0001 -0.0126 0.0001 -0.0001 0.0003 -0.0047 -0.0018 -0.0003 63. O 5 (px) 0.0024 0.0095 -0.0013 0.0012 -0.0006 -0.0166 -0.0109 -0.0003 64. O 5 (py) -0.0032 -0.0046 0.0014 -0.0011 0.0003 0.0156 0.0227 0.0005 65. O 5 (pz) 0.0014 -0.0087 0.0001 -0.0001 0.0002 -0.0044 -0.0014 -0.0002 66. O 5 (d5) -0.0004 -0.0002 0.0000 -0.0000 0.0000 0.0002 0.0006 0.0000 67. O 5 (d2) 0.0000 0.0004 -0.0000 0.0000 -0.0000 0.0002 0.0002 -0.0000 68. O 5 (d3) -0.0001 0.0003 0.0000 0.0000 -0.0000 0.0002 0.0003 0.0000 69. O 5 (d4) 0.0001 -0.0002 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 70. O 5 (d1) 0.0001 -0.0003 0.0000 -0.0000 0.0000 -0.0006 -0.0003 0.0000 71. O 6 (S) 0.0028 -0.0053 0.0003 -0.0003 0.0002 -0.0025 -0.0018 -0.0001 72. O 6 (S) -0.0079 0.0100 -0.0003 0.0006 -0.0004 0.0038 0.0030 -0.0000 73. O 6 (S) -0.0118 0.0146 -0.0006 0.0006 -0.0002 0.0140 0.0065 -0.0002 74. O 6 (px) -0.0211 0.0424 -0.0019 0.0027 -0.0013 0.0151 0.0265 -0.0003 75. O 6 (py) 0.0145 -0.0118 -0.0004 -0.0022 -0.0001 -0.0125 -0.0169 -0.0009 76. O 6 (pz) -0.0062 0.0212 -0.0018 0.0022 -0.0001 -0.0031 -0.0119 -0.0004 77. O 6 (px) -0.0136 0.0281 -0.0013 0.0018 -0.0009 0.0110 0.0166 -0.0001 78. O 6 (py) 0.0082 -0.0098 -0.0001 -0.0014 0.0001 -0.0080 -0.0100 -0.0006 79. O 6 (pz) -0.0027 0.0152 -0.0013 0.0015 -0.0000 -0.0036 -0.0090 -0.0003 80. O 6 (d5) -0.0003 0.0009 -0.0000 0.0000 -0.0000 0.0002 0.0001 -0.0000 81. O 6 (d2) 0.0003 -0.0001 0.0000 -0.0000 -0.0000 0.0003 0.0007 0.0000 82. O 6 (d3) 0.0001 -0.0007 0.0000 -0.0001 -0.0000 -0.0002 -0.0001 -0.0000 83. O 6 (d4) 0.0009 -0.0011 -0.0000 -0.0001 0.0000 -0.0013 -0.0019 -0.0000 84. O 6 (d1) -0.0007 -0.0011 0.0001 0.0000 0.0001 0.0006 0.0002 0.0000 85. O 7 (S) -0.0120 -0.0089 -0.0000 0.0004 0.0001 0.0054 -0.0025 -0.0002 86. O 7 (S) 0.0271 0.0201 -0.0003 -0.0006 -0.0002 -0.0121 0.0051 0.0007 87. O 7 (S) 0.0520 0.0341 -0.0008 -0.0013 -0.0004 -0.0207 0.0048 0.0017 88. O 7 (px) 0.0430 0.0379 0.0007 -0.0011 -0.0008 -0.0187 -0.0004 0.0009 89. O 7 (py) 0.0116 0.0056 -0.0015 0.0013 0.0004 0.0008 -0.0334 0.0025 90. O 7 (pz) 0.0068 -0.0120 -0.0014 0.0011 0.0004 -0.0048 0.0104 -0.0018 91. O 7 (px) 0.0310 0.0268 0.0004 -0.0009 -0.0005 -0.0111 0.0015 0.0009 92. O 7 (py) 0.0050 0.0042 -0.0013 0.0011 0.0004 0.0014 -0.0240 0.0015 93. O 7 (pz) 0.0039 -0.0099 -0.0012 0.0008 0.0003 -0.0039 0.0072 -0.0015 94. O 7 (d5) 0.0010 0.0005 0.0000 -0.0000 -0.0001 -0.0007 0.0004 0.0000 95. O 7 (d2) 0.0002 0.0006 0.0000 -0.0000 -0.0000 -0.0001 -0.0005 0.0000 96. O 7 (d3) 0.0001 -0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 97. O 7 (d4) -0.0024 -0.0013 -0.0001 0.0001 0.0001 -0.0007 -0.0001 -0.0002 98. O 7 (d1) 0.0009 0.0008 0.0000 -0.0000 -0.0000 -0.0009 0.0001 -0.0000 99. O 8 (S) -0.0012 -0.0005 -0.0000 0.0000 -0.0000 0.0001 0.0006 -0.0001 100. O 8 (S) 0.0016 0.0011 -0.0000 0.0000 -0.0000 -0.0007 -0.0010 0.0002 101. O 8 (S) 0.0060 0.0025 -0.0005 0.0000 -0.0001 -0.0007 -0.0027 0.0003 102. O 8 (px) 0.0155 0.0141 0.0010 -0.0004 -0.0001 -0.0045 -0.0032 0.0004 103. O 8 (py) -0.0040 -0.0084 -0.0006 -0.0000 0.0002 0.0028 -0.0010 0.0002 104. O 8 (pz) 0.0005 0.0050 0.0001 -0.0002 -0.0002 0.0007 -0.0118 0.0011 105. O 8 (px) 0.0105 0.0093 0.0006 -0.0002 -0.0001 -0.0028 -0.0017 0.0002 106. O 8 (py) -0.0032 -0.0065 -0.0005 0.0000 0.0001 0.0018 -0.0005 0.0000 107. O 8 (pz) 0.0000 0.0039 0.0001 -0.0001 -0.0002 0.0003 -0.0092 0.0008 108. O 8 (d5) -0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 109. O 8 (d2) 0.0001 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0003 0.0000 110. O 8 (d3) 0.0001 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 111. O 8 (d4) 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 112. O 8 (d1) 0.0002 0.0002 0.0000 -0.0000 0.0000 -0.0001 -0.0002 0.0000 113. C 9 (S) 0.0001 -0.0001 -0.0000 -0.0000 0.0000 0.0002 0.0006 0.0000 114. C 9 (S) -0.0017 0.0002 -0.0000 0.0002 -0.0000 -0.0015 -0.0018 0.0000 115. C 9 (S) 0.0030 -0.0018 -0.0006 -0.0003 -0.0005 0.0051 -0.0023 0.0000 116. C 9 (px) -0.0020 -0.0016 -0.0002 0.0003 -0.0001 0.0005 -0.0039 -0.0001 117. C 9 (py) 0.0010 0.0021 -0.0000 0.0000 -0.0000 -0.0014 0.0004 -0.0002 118. C 9 (pz) -0.0006 -0.0003 0.0001 0.0000 -0.0000 0.0000 0.0006 -0.0000 119. C 9 (px) -0.0003 -0.0020 -0.0003 -0.0001 -0.0002 0.0058 0.0000 0.0000 120. C 9 (py) -0.0004 0.0028 0.0002 0.0001 0.0001 -0.0015 -0.0005 -0.0000 121. C 9 (pz) 0.0002 0.0006 -0.0001 0.0000 -0.0001 0.0001 -0.0006 -0.0001 122. C 9 (d5) -0.0002 0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0002 0.0000 123. C 9 (d2) -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0002 0.0000 124. C 9 (d3) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0002 -0.0001 -0.0000 125. C 9 (d4) 0.0002 -0.0003 -0.0000 -0.0000 0.0000 0.0000 -0.0005 0.0000 126. C 9 (d1) -0.0001 -0.0002 0.0000 0.0000 0.0000 0.0001 -0.0002 0.0000 127. H10 (S) -0.0004 0.0010 -0.0001 0.0001 0.0000 -0.0005 -0.0013 0.0000 128. H10 (S) -0.0009 0.0005 -0.0002 0.0001 0.0000 0.0012 0.0005 -0.0001 129. H10 (px) -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0000 130. H10 (py) 0.0002 0.0002 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 131. H10 (pz) -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 132. H11 (S) -0.0004 -0.0013 0.0002 -0.0002 0.0001 0.0003 0.0015 0.0001 133. H11 (S) -0.0013 -0.0021 0.0001 -0.0002 0.0001 0.0023 0.0007 0.0001 134. H11 (px) -0.0002 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0000 135. H11 (py) 0.0002 0.0002 0.0000 -0.0000 -0.0000 -0.0001 0.0002 0.0000 136. H11 (pz) 0.0001 0.0001 0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 137. H12 (S) 0.0003 0.0023 0.0000 0.0001 -0.0001 -0.0022 0.0009 -0.0001 138. H12 (S) 0.0015 0.0007 0.0001 -0.0002 -0.0000 0.0009 0.0039 -0.0001 139. H12 (px) -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0000 140. H12 (py) -0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 141. H12 (pz) -0.0001 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 142. C13 (S) -0.0715 -0.0027 0.0086 0.0078 0.0048 -0.0721 -0.0038 0.0009 143. C13 (S) 0.1391 0.0123 -0.0125 -0.0109 -0.0066 0.1389 0.0133 -0.0016 144. C13 (S) 0.0696 0.0048 -0.0065 -0.0053 -0.0038 0.0672 0.0038 -0.0007 145. C13 (px) 0.2484 0.0976 -0.0037 -0.0112 -0.0062 0.0324 0.0167 0.0108 146. C13 (py) 0.2067 0.0736 -0.0109 0.0030 -0.0059 -0.3235 -0.1281 0.0040 147. C13 (pz) 0.1335 0.0509 -0.0070 -0.0069 0.0098 0.1263 0.0512 -0.0003 148. C13 (px) 0.1099 0.0353 -0.0024 -0.0055 -0.0026 0.0244 0.0067 0.0040 149. C13 (py) 0.0727 0.0294 -0.0040 0.0019 -0.0021 -0.1304 -0.0486 0.0015 150. C13 (pz) 0.0572 0.0204 -0.0027 -0.0029 0.0041 0.0487 0.0186 0.0001 151. C13 (d5) -0.0033 -0.0012 0.0003 0.0002 -0.0005 -0.0047 -0.0024 0.0002 152. C13 (d2) 0.0073 0.0029 -0.0001 -0.0003 -0.0001 0.0017 0.0014 0.0003 153. C13 (d3) 0.0068 0.0024 -0.0003 0.0000 -0.0002 -0.0095 -0.0039 0.0001 154. C13 (d4) 0.0005 -0.0002 -0.0003 0.0003 -0.0001 -0.0107 -0.0052 -0.0001 155. C13 (d1) 0.0101 0.0043 -0.0002 -0.0003 -0.0002 -0.0011 -0.0009 0.0004 156. H14 (S) -0.0302 -0.0305 -0.0001 -0.0003 -0.0123 -0.0367 -0.0365 0.0006 157. H14 (S) -0.0268 -0.0109 0.0017 0.0010 -0.0041 -0.0319 -0.0169 0.0008 158. H14 (px) 0.0079 0.0032 -0.0001 -0.0003 -0.0001 0.0007 0.0007 0.0003 159. H14 (py) 0.0073 0.0026 -0.0004 0.0001 -0.0002 -0.0109 -0.0043 0.0002 160. H14 (pz) 0.0058 -0.0001 -0.0005 -0.0006 -0.0008 0.0052 -0.0004 0.0000 161. H15 (S) 0.3724 0.1233 -0.0162 -0.0130 -0.0068 -0.0358 -0.0314 0.0080 162. H15 (S) 0.1233 0.0516 -0.0046 -0.0033 -0.0019 -0.0290 -0.0119 0.0033 163. H15 (px) -0.0162 -0.0046 0.0010 0.0006 0.0003 0.0004 0.0019 -0.0001 164. H15 (py) -0.0130 -0.0033 0.0006 0.0009 0.0002 -0.0110 -0.0030 -0.0002 165. H15 (pz) -0.0068 -0.0019 0.0003 0.0002 0.0006 0.0041 0.0025 -0.0002 166. H16 (S) -0.0358 -0.0290 0.0004 -0.0110 0.0041 0.3747 0.1315 -0.0031 167. H16 (S) -0.0314 -0.0119 0.0019 -0.0030 0.0025 0.1315 0.0557 -0.0011 168. H16 (px) 0.0080 0.0033 -0.0001 -0.0002 -0.0002 -0.0031 -0.0011 0.0004 169. H16 (py) 0.0079 0.0008 -0.0006 -0.0010 -0.0001 0.0201 0.0056 -0.0001 170. H16 (pz) 0.0043 0.0024 -0.0001 0.0002 0.0003 -0.0066 -0.0016 0.0001 171. H17 (S) -0.0003 0.0042 -0.0002 0.0001 0.0001 -0.0002 -0.0011 -0.0000 172. H17 (S) -0.0011 0.0030 -0.0001 0.0002 -0.0001 -0.0010 -0.0012 0.0001 173. H17 (px) -0.0001 -0.0001 0.0000 0.0000 0.0000 -0.0006 -0.0002 0.0000 174. H17 (py) 0.0001 -0.0002 -0.0000 -0.0000 0.0000 0.0002 -0.0004 0.0000 175. H17 (pz) -0.0002 -0.0002 0.0000 -0.0000 -0.0000 0.0002 0.0001 0.0000 176. H18 (S) -0.0228 -0.0064 0.0022 0.0004 -0.0021 -0.0292 -0.0219 0.0018 177. H18 (S) -0.0095 -0.0013 0.0014 0.0002 -0.0018 -0.0203 -0.0131 0.0014 178. H18 (px) -0.0020 -0.0011 -0.0001 0.0002 0.0001 -0.0021 -0.0010 -0.0002 179. H18 (py) 0.0003 -0.0002 0.0001 -0.0001 -0.0000 0.0018 0.0014 0.0001 180. H18 (pz) 0.0001 0.0004 0.0000 0.0000 0.0000 0.0003 0.0007 0.0000 AO 169 170 171 172 173 174 175 176 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0003 -0.0003 0.0126 0.0111 0.0001 0.0009 0.0004 0.0016 2. C 1 (S) 0.0005 0.0002 -0.0408 -0.0265 0.0009 -0.0033 -0.0004 -0.0070 3. C 1 (S) 0.0005 0.0005 -0.0319 -0.0193 0.0011 -0.0035 0.0004 -0.0271 4. C 1 (px) 0.0007 -0.0003 0.0038 0.0001 -0.0013 0.0006 0.0002 -0.0050 5. C 1 (py) -0.0003 -0.0001 -0.0578 -0.0434 0.0010 -0.0073 -0.0017 0.0017 6. C 1 (pz) 0.0001 -0.0001 -0.0045 -0.0226 -0.0001 -0.0026 -0.0029 -0.0331 7. C 1 (px) 0.0004 0.0003 0.0085 0.0084 0.0002 -0.0002 -0.0004 0.0070 8. C 1 (py) 0.0001 0.0002 -0.0060 -0.0033 0.0005 -0.0008 0.0003 -0.0124 9. C 1 (pz) 0.0001 0.0001 -0.0067 -0.0107 0.0000 -0.0004 -0.0007 -0.0321 10. C 1 (d5) -0.0001 -0.0000 0.0099 0.0046 0.0000 -0.0003 -0.0004 0.0004 11. C 1 (d2) -0.0000 -0.0000 0.0014 0.0013 -0.0000 -0.0001 0.0000 -0.0093 12. C 1 (d3) -0.0000 0.0000 0.0153 0.0055 0.0000 -0.0004 -0.0010 0.0001 13. C 1 (d4) 0.0001 -0.0000 0.0028 0.0029 -0.0002 0.0008 0.0006 0.0004 14. C 1 (d1) -0.0000 0.0000 0.0012 0.0009 0.0003 0.0000 0.0000 -0.0001 15. C 2 (S) -0.0005 -0.0000 0.0026 -0.0020 -0.0002 0.0003 -0.0002 -0.0712 16. C 2 (S) -0.0001 0.0008 -0.0102 0.0003 -0.0004 0.0001 0.0010 0.1463 17. C 2 (S) 0.0020 -0.0002 0.0037 0.0022 -0.0000 -0.0000 -0.0004 0.0490 18. C 2 (px) 0.0025 0.0029 0.0074 0.0009 0.0004 -0.0002 -0.0012 -0.0494 19. C 2 (py) -0.0013 -0.0000 -0.0040 -0.0020 -0.0004 -0.0003 0.0008 -0.0181 20. C 2 (pz) -0.0001 -0.0014 -0.0150 0.0010 0.0009 0.0004 0.0015 0.3577 21. C 2 (px) 0.0029 0.0015 -0.0153 -0.0006 0.0006 0.0002 0.0012 -0.0279 22. C 2 (py) -0.0014 0.0004 0.0248 0.0088 -0.0001 -0.0002 -0.0013 0.0006 23. C 2 (pz) -0.0004 0.0000 -0.0016 0.0029 0.0001 0.0001 0.0005 0.1347 24. C 2 (d5) -0.0006 -0.0002 0.0021 0.0015 0.0001 0.0000 -0.0000 0.0184 25. C 2 (d2) 0.0001 0.0005 0.0002 0.0000 -0.0001 0.0001 0.0001 -0.0070 26. C 2 (d3) -0.0001 -0.0002 -0.0006 -0.0000 0.0000 -0.0000 0.0000 0.0037 27. C 2 (d4) 0.0002 0.0002 0.0007 0.0002 -0.0001 0.0002 0.0000 0.0009 28. C 2 (d1) -0.0009 0.0004 -0.0003 0.0003 0.0001 -0.0000 0.0000 -0.0011 29. C 3 (S) -0.0000 -0.0000 0.0016 0.0019 -0.0007 0.0004 -0.0005 0.0126 30. C 3 (S) 0.0000 0.0002 -0.0070 -0.0068 0.0000 -0.0003 0.0009 -0.0408 31. C 3 (S) 0.0011 -0.0001 -0.0271 -0.0077 -0.0010 -0.0004 0.0029 -0.0319 32. C 3 (px) -0.0005 0.0002 0.0050 0.0084 0.0025 -0.0001 -0.0007 -0.0038 33. C 3 (py) 0.0000 -0.0002 -0.0017 -0.0014 0.0013 0.0002 0.0002 0.0578 34. C 3 (pz) 0.0001 -0.0004 -0.0331 -0.0148 -0.0011 -0.0001 0.0014 -0.0045 35. C 3 (px) -0.0010 -0.0002 -0.0070 -0.0043 -0.0000 -0.0001 -0.0005 -0.0085 36. C 3 (py) -0.0001 -0.0003 0.0124 0.0036 -0.0001 -0.0004 -0.0010 0.0060 37. C 3 (pz) 0.0003 -0.0003 -0.0321 -0.0128 -0.0002 -0.0001 0.0016 -0.0067 38. C 3 (d5) 0.0000 -0.0001 0.0004 -0.0007 0.0000 0.0000 -0.0001 0.0099 39. C 3 (d2) 0.0001 0.0001 0.0093 0.0086 -0.0001 -0.0001 -0.0000 -0.0014 40. C 3 (d3) 0.0000 0.0001 -0.0001 0.0002 -0.0001 -0.0000 -0.0000 -0.0153 41. C 3 (d4) -0.0001 0.0001 0.0004 0.0007 -0.0000 -0.0001 -0.0001 0.0028 42. C 3 (d1) 0.0001 -0.0002 -0.0001 0.0007 0.0005 0.0004 -0.0001 0.0012 43. C 4 (S) -0.0001 -0.0001 -0.0712 -0.0027 0.0016 -0.0003 0.0118 0.0026 44. C 4 (S) 0.0001 0.0002 0.1463 0.0117 -0.0026 0.0000 -0.0175 -0.0102 45. C 4 (S) -0.0005 0.0001 0.0489 -0.0157 -0.0021 -0.0024 -0.0110 0.0037 46. C 4 (px) 0.0002 0.0000 0.0495 0.0222 0.0075 -0.0022 -0.0031 -0.0074 47. C 4 (py) 0.0001 -0.0001 0.0182 0.0110 -0.0017 0.0102 -0.0001 0.0040 48. C 4 (pz) 0.0001 0.0003 0.3577 0.1334 -0.0016 -0.0006 -0.0165 -0.0150 49. C 4 (px) 0.0008 -0.0007 0.0279 0.0094 0.0028 -0.0016 -0.0015 0.0153 50. C 4 (py) -0.0004 0.0003 -0.0006 0.0000 -0.0010 0.0041 0.0009 -0.0248 51. C 4 (pz) 0.0004 0.0001 0.1347 0.0488 -0.0005 0.0005 -0.0058 -0.0016 52. C 4 (d5) -0.0000 0.0000 0.0184 0.0112 -0.0000 -0.0001 -0.0003 0.0021 53. C 4 (d2) -0.0000 0.0000 0.0070 0.0025 -0.0004 -0.0001 -0.0001 -0.0002 54. C 4 (d3) -0.0000 0.0000 -0.0037 -0.0029 -0.0001 -0.0004 0.0002 0.0006 55. C 4 (d4) 0.0000 -0.0000 0.0009 0.0003 -0.0001 0.0005 -0.0001 0.0007 56. C 4 (d1) -0.0000 0.0000 -0.0011 -0.0007 0.0004 0.0004 -0.0002 -0.0003 57. O 5 (S) 0.0001 -0.0002 0.0038 -0.0016 -0.0012 -0.0004 0.0010 0.0005 58. O 5 (S) -0.0001 0.0003 -0.0165 0.0023 0.0014 0.0003 -0.0008 0.0030 59. O 5 (S) -0.0007 0.0004 -0.0095 0.0121 0.0016 0.0000 -0.0006 -0.0014 60. O 5 (px) -0.0002 0.0004 0.0104 -0.0019 -0.0036 -0.0032 0.0024 0.0031 61. O 5 (py) -0.0004 -0.0000 -0.0007 0.0023 -0.0032 -0.0056 0.0028 -0.0044 62. O 5 (pz) -0.0002 0.0001 -0.0941 -0.0966 -0.0003 0.0020 -0.0012 -0.0272 63. O 5 (px) -0.0005 0.0002 -0.0036 -0.0088 -0.0019 -0.0013 0.0008 -0.0006 64. O 5 (py) -0.0003 -0.0001 -0.0086 -0.0032 -0.0018 -0.0042 0.0019 0.0002 65. O 5 (pz) -0.0002 0.0002 -0.0736 -0.0700 -0.0004 0.0011 -0.0003 -0.0210 66. O 5 (d5) -0.0000 0.0000 0.0037 0.0010 -0.0000 -0.0001 -0.0001 -0.0002 67. O 5 (d2) -0.0000 -0.0000 -0.0061 -0.0026 -0.0000 -0.0001 0.0004 -0.0002 68. O 5 (d3) -0.0000 -0.0000 -0.0021 0.0012 -0.0001 -0.0001 0.0004 0.0009 69. O 5 (d4) -0.0000 -0.0000 -0.0008 -0.0004 -0.0002 0.0000 0.0001 0.0006 70. O 5 (d1) -0.0000 -0.0000 -0.0007 -0.0005 0.0001 0.0000 -0.0002 0.0011 71. O 6 (S) -0.0001 0.0001 0.0001 0.0003 -0.0004 -0.0000 0.0000 -0.0016 72. O 6 (S) 0.0003 -0.0003 -0.0005 -0.0004 0.0003 0.0002 -0.0002 0.0057 73. O 6 (S) 0.0008 -0.0002 -0.0011 -0.0011 -0.0002 0.0004 -0.0001 0.0088 74. O 6 (px) -0.0006 0.0002 0.0026 0.0089 -0.0034 -0.0014 0.0002 -0.0029 75. O 6 (py) 0.0013 -0.0003 0.0064 0.0019 -0.0010 0.0011 0.0000 -0.0396 76. O 6 (pz) -0.0000 0.0001 0.0337 0.0373 0.0004 0.0004 -0.0000 -0.0432 77. O 6 (px) -0.0003 0.0001 0.0045 0.0080 -0.0021 -0.0010 0.0002 0.0023 78. O 6 (py) 0.0007 -0.0002 0.0034 0.0015 -0.0003 0.0008 0.0001 -0.0298 79. O 6 (pz) -0.0000 0.0002 0.0324 0.0301 0.0002 0.0003 -0.0004 -0.0318 80. O 6 (d5) 0.0000 -0.0000 0.0000 0.0003 -0.0001 0.0000 0.0000 -0.0006 81. O 6 (d2) 0.0000 0.0000 -0.0003 -0.0005 -0.0000 -0.0000 -0.0000 0.0006 82. O 6 (d3) 0.0000 -0.0000 -0.0005 -0.0007 -0.0000 0.0000 -0.0000 0.0007 83. O 6 (d4) 0.0000 -0.0000 -0.0000 -0.0004 0.0001 0.0001 -0.0000 0.0002 84. O 6 (d1) -0.0000 0.0000 0.0003 -0.0000 0.0001 0.0000 -0.0000 0.0007 85. O 7 (S) 0.0001 -0.0002 0.0005 -0.0022 0.0005 -0.0005 -0.0002 0.0038 86. O 7 (S) -0.0005 0.0003 0.0030 0.0043 -0.0003 0.0011 0.0004 -0.0165 87. O 7 (S) -0.0008 0.0011 -0.0014 0.0037 -0.0004 0.0020 0.0011 -0.0095 88. O 7 (px) -0.0013 0.0003 -0.0031 -0.0017 0.0014 -0.0027 -0.0012 -0.0104 89. O 7 (py) -0.0004 0.0002 0.0045 0.0030 -0.0014 0.0023 0.0013 0.0006 90. O 7 (pz) -0.0003 -0.0001 -0.0272 -0.0148 -0.0016 -0.0006 0.0007 -0.0941 91. O 7 (px) -0.0007 0.0004 0.0006 0.0008 0.0009 -0.0020 -0.0009 0.0036 92. O 7 (py) -0.0001 0.0002 -0.0002 0.0019 -0.0011 0.0020 0.0012 0.0086 93. O 7 (pz) -0.0001 0.0001 -0.0210 -0.0096 -0.0011 -0.0003 0.0008 -0.0737 94. O 7 (d5) -0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0000 0.0037 95. O 7 (d2) 0.0000 -0.0000 0.0002 0.0007 0.0000 0.0000 0.0000 0.0061 96. O 7 (d3) -0.0000 -0.0001 -0.0009 -0.0005 -0.0001 -0.0000 0.0000 0.0021 97. O 7 (d4) 0.0001 0.0000 0.0006 0.0003 0.0000 0.0000 -0.0000 -0.0008 98. O 7 (d1) -0.0001 0.0000 0.0011 0.0008 0.0000 0.0000 -0.0000 -0.0007 99. O 8 (S) 0.0000 -0.0000 -0.0016 -0.0010 -0.0001 -0.0004 -0.0002 0.0001 100. O 8 (S) -0.0001 0.0000 0.0057 0.0013 -0.0005 0.0007 0.0003 -0.0005 101. O 8 (S) 0.0001 0.0001 0.0088 0.0015 -0.0008 0.0007 0.0000 -0.0011 102. O 8 (px) -0.0001 0.0004 0.0030 0.0118 0.0009 -0.0008 -0.0002 -0.0026 103. O 8 (py) -0.0000 0.0002 0.0396 0.0284 0.0010 0.0036 0.0009 -0.0064 104. O 8 (pz) 0.0002 -0.0000 -0.0431 -0.0269 0.0007 0.0029 0.0013 0.0337 105. O 8 (px) -0.0001 0.0002 -0.0023 0.0040 0.0004 -0.0010 -0.0003 -0.0045 106. O 8 (py) 0.0000 0.0001 0.0298 0.0202 0.0005 0.0026 0.0005 -0.0034 107. O 8 (pz) 0.0001 -0.0001 -0.0318 -0.0178 0.0005 0.0021 0.0012 0.0324 108. O 8 (d5) 0.0000 -0.0000 -0.0006 -0.0009 -0.0000 -0.0000 -0.0000 0.0000 109. O 8 (d2) 0.0000 0.0000 -0.0006 -0.0005 0.0000 0.0001 -0.0000 0.0003 110. O 8 (d3) 0.0000 0.0000 -0.0007 -0.0007 0.0000 0.0001 -0.0000 0.0005 111. O 8 (d4) 0.0000 -0.0000 0.0002 0.0004 -0.0000 0.0000 0.0000 -0.0000 112. O 8 (d1) -0.0000 0.0000 0.0007 0.0009 0.0001 0.0001 0.0000 0.0003 113. C 9 (S) -0.0000 -0.0000 0.0096 0.0048 0.0003 -0.0005 0.0004 -0.0011 114. C 9 (S) -0.0001 -0.0000 -0.0313 -0.0130 -0.0009 0.0010 -0.0001 -0.0001 115. C 9 (S) 0.0007 -0.0006 -0.0146 -0.0083 -0.0006 0.0010 0.0001 0.0212 116. C 9 (px) -0.0001 -0.0000 -0.0264 -0.0273 -0.0065 0.0041 -0.0014 0.0052 117. C 9 (py) 0.0000 0.0001 0.0099 0.0050 0.0027 -0.0021 0.0006 -0.0020 118. C 9 (pz) 0.0000 -0.0001 -0.0386 -0.0487 -0.0013 0.0009 -0.0025 0.0041 119. C 9 (px) 0.0004 -0.0003 0.0003 -0.0047 -0.0027 0.0017 -0.0004 0.0127 120. C 9 (py) -0.0001 0.0001 0.0040 0.0030 0.0012 -0.0014 -0.0000 -0.0005 121. C 9 (pz) 0.0001 -0.0001 -0.0117 -0.0181 -0.0005 0.0002 -0.0014 0.0027 122. C 9 (d5) -0.0000 0.0000 0.0095 0.0053 0.0001 -0.0000 -0.0002 -0.0008 123. C 9 (d2) 0.0000 0.0000 0.0132 0.0042 -0.0003 0.0001 -0.0008 -0.0001 124. C 9 (d3) -0.0000 -0.0000 -0.0052 -0.0019 0.0001 -0.0000 0.0003 0.0001 125. C 9 (d4) 0.0000 -0.0000 0.0025 0.0003 -0.0002 0.0003 -0.0003 0.0006 126. C 9 (d1) 0.0000 0.0000 0.0013 0.0017 0.0002 0.0001 0.0002 -0.0003 127. H10 (S) -0.0000 0.0001 0.0484 0.0492 0.0012 -0.0006 0.0010 -0.0046 128. H10 (S) 0.0001 0.0000 0.0602 0.0379 0.0004 -0.0004 -0.0012 -0.0056 129. H10 (px) -0.0000 0.0000 0.0001 0.0002 -0.0002 0.0001 -0.0000 0.0001 130. H10 (py) 0.0000 0.0000 -0.0001 -0.0002 0.0001 -0.0001 0.0000 0.0000 131. H10 (pz) -0.0000 0.0000 -0.0007 0.0013 0.0001 -0.0000 0.0001 -0.0002 132. H11 (S) 0.0000 -0.0001 -0.0228 -0.0095 0.0020 -0.0003 0.0001 -0.0003 133. H11 (S) 0.0001 -0.0001 -0.0064 -0.0013 0.0011 0.0002 0.0004 0.0042 134. H11 (px) -0.0000 -0.0000 -0.0022 -0.0014 -0.0001 0.0001 -0.0000 0.0002 135. H11 (py) -0.0000 0.0000 -0.0004 -0.0002 0.0002 -0.0001 -0.0000 -0.0001 136. H11 (pz) -0.0000 0.0000 -0.0021 -0.0018 -0.0001 0.0000 0.0000 0.0001 137. H12 (S) -0.0001 0.0000 -0.0292 -0.0203 0.0021 -0.0018 0.0003 -0.0002 138. H12 (S) 0.0000 0.0000 -0.0219 -0.0132 0.0010 -0.0014 0.0007 -0.0011 139. H12 (px) -0.0000 -0.0000 -0.0018 -0.0014 -0.0002 0.0001 -0.0000 0.0000 140. H12 (py) 0.0000 0.0000 0.0012 0.0011 -0.0001 0.0000 0.0001 -0.0001 141. H12 (pz) -0.0000 -0.0000 -0.0020 -0.0016 -0.0001 0.0001 0.0000 0.0003 142. C13 (S) -0.0117 0.0045 -0.0011 -0.0006 0.0000 -0.0001 0.0003 0.0096 143. C13 (S) 0.0166 -0.0063 -0.0001 0.0000 -0.0005 0.0004 -0.0002 -0.0313 144. C13 (S) 0.0084 -0.0037 0.0212 0.0036 -0.0007 0.0003 -0.0016 -0.0146 145. C13 (px) 0.0040 -0.0004 -0.0052 -0.0010 0.0000 0.0000 0.0007 0.0264 146. C13 (py) -0.0110 0.0082 0.0020 0.0003 0.0002 -0.0000 -0.0005 -0.0099 147. C13 (pz) 0.0090 0.0102 0.0041 -0.0025 -0.0001 0.0002 -0.0004 -0.0386 148. C13 (px) 0.0030 -0.0005 -0.0127 -0.0033 0.0001 0.0003 0.0010 -0.0003 149. C13 (py) -0.0049 0.0034 0.0005 -0.0011 -0.0001 -0.0002 -0.0002 -0.0040 150. C13 (pz) 0.0035 0.0043 0.0027 -0.0025 -0.0000 0.0003 -0.0004 -0.0117 151. C13 (d5) -0.0003 -0.0004 -0.0008 -0.0000 0.0000 0.0000 0.0001 0.0095 152. C13 (d2) 0.0001 0.0001 0.0001 -0.0002 -0.0000 -0.0000 -0.0000 -0.0132 153. C13 (d3) -0.0003 0.0002 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0052 154. C13 (d4) -0.0004 0.0002 0.0006 0.0002 0.0000 0.0000 -0.0001 0.0025 155. C13 (d1) 0.0001 0.0001 -0.0003 -0.0001 0.0000 0.0000 0.0000 0.0013 156. H14 (S) 0.0008 -0.0121 -0.0046 0.0024 -0.0001 0.0001 0.0004 0.0484 157. H14 (S) -0.0018 -0.0039 -0.0056 -0.0017 0.0001 -0.0000 0.0003 0.0602 158. H14 (px) 0.0001 0.0001 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 159. H14 (py) -0.0004 0.0003 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0001 160. H14 (pz) 0.0008 -0.0008 -0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0007 161. H15 (S) 0.0079 0.0043 -0.0003 -0.0011 -0.0001 0.0001 -0.0002 -0.0228 162. H15 (S) 0.0008 0.0024 0.0042 0.0030 -0.0001 -0.0002 -0.0002 -0.0064 163. H15 (px) -0.0006 -0.0001 -0.0002 -0.0001 0.0000 -0.0000 0.0000 0.0022 164. H15 (py) -0.0010 0.0002 0.0001 0.0002 0.0000 -0.0000 -0.0000 0.0004 165. H15 (pz) -0.0001 0.0003 0.0001 -0.0001 0.0000 0.0000 -0.0000 -0.0021 166. H16 (S) 0.0201 -0.0066 -0.0002 -0.0010 -0.0006 0.0002 0.0002 -0.0292 167. H16 (S) 0.0056 -0.0016 -0.0011 -0.0012 -0.0002 -0.0004 0.0001 -0.0219 168. H16 (px) -0.0001 0.0001 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0018 169. H16 (py) 0.0015 -0.0004 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0012 170. H16 (pz) -0.0004 0.0006 0.0003 0.0000 0.0000 -0.0000 -0.0000 -0.0020 171. H17 (S) 0.0001 0.0003 0.3919 0.1375 -0.0018 -0.0006 -0.0222 -0.0112 172. H17 (S) -0.0000 0.0000 0.1375 0.0624 -0.0001 -0.0002 -0.0058 0.0044 173. H17 (px) -0.0000 0.0000 -0.0018 -0.0001 0.0002 -0.0001 0.0001 0.0008 174. H17 (py) 0.0000 -0.0000 -0.0006 -0.0002 -0.0001 0.0003 0.0001 0.0003 175. H17 (pz) -0.0000 -0.0000 -0.0222 -0.0058 0.0001 0.0001 0.0017 0.0016 176. H18 (S) -0.0012 -0.0020 -0.0112 0.0044 0.0008 0.0003 0.0016 0.3919 177. H18 (S) -0.0011 -0.0016 0.0044 0.0049 0.0005 0.0002 0.0001 0.1375 178. H18 (px) -0.0001 0.0001 -0.0008 -0.0005 0.0000 -0.0000 0.0000 0.0018 179. H18 (py) 0.0000 -0.0001 -0.0003 -0.0002 -0.0000 -0.0000 0.0000 0.0006 180. H18 (pz) -0.0001 0.0000 0.0016 0.0001 -0.0000 -0.0000 -0.0001 -0.0222 AO 177 178 179 180 ---------- ------- ------- ------- ------- 1. C 1 (S) 0.0019 0.0007 -0.0004 -0.0005 2. C 1 (S) -0.0068 -0.0000 0.0003 0.0009 3. C 1 (S) -0.0077 0.0010 0.0004 0.0029 4. C 1 (px) -0.0084 0.0025 -0.0001 0.0007 5. C 1 (py) 0.0014 0.0013 0.0002 -0.0002 6. C 1 (pz) -0.0148 0.0011 0.0001 0.0014 7. C 1 (px) 0.0043 -0.0000 -0.0001 0.0005 8. C 1 (py) -0.0036 -0.0001 -0.0004 0.0010 9. C 1 (pz) -0.0128 0.0002 0.0001 0.0016 10. C 1 (d5) -0.0007 -0.0000 -0.0000 -0.0001 11. C 1 (d2) -0.0086 -0.0001 -0.0001 0.0000 12. C 1 (d3) -0.0002 -0.0001 -0.0000 0.0000 13. C 1 (d4) 0.0007 0.0000 0.0001 -0.0001 14. C 1 (d1) 0.0007 -0.0005 -0.0004 -0.0001 15. C 2 (S) -0.0027 -0.0016 0.0003 0.0118 16. C 2 (S) 0.0117 0.0026 -0.0000 -0.0175 17. C 2 (S) -0.0156 0.0021 0.0024 -0.0110 18. C 2 (px) -0.0222 0.0075 -0.0022 0.0031 19. C 2 (py) -0.0110 -0.0017 0.0102 0.0001 20. C 2 (pz) 0.1334 0.0016 0.0006 -0.0165 21. C 2 (px) -0.0094 0.0028 -0.0016 0.0015 22. C 2 (py) -0.0000 -0.0009 0.0041 -0.0009 23. C 2 (pz) 0.0488 0.0005 -0.0005 -0.0058 24. C 2 (d5) 0.0112 0.0000 0.0001 -0.0003 25. C 2 (d2) -0.0025 -0.0004 -0.0001 0.0001 26. C 2 (d3) 0.0029 -0.0001 -0.0004 -0.0002 27. C 2 (d4) 0.0003 0.0001 -0.0005 -0.0001 28. C 2 (d1) -0.0007 -0.0004 -0.0004 -0.0002 29. C 3 (S) 0.0111 -0.0001 -0.0009 0.0004 30. C 3 (S) -0.0265 -0.0009 0.0033 -0.0004 31. C 3 (S) -0.0193 -0.0011 0.0035 0.0004 32. C 3 (px) -0.0001 -0.0013 0.0006 -0.0002 33. C 3 (py) 0.0434 0.0010 -0.0073 0.0017 34. C 3 (pz) -0.0226 0.0001 0.0026 -0.0029 35. C 3 (px) -0.0084 0.0002 -0.0002 0.0004 36. C 3 (py) 0.0033 0.0005 -0.0008 -0.0003 37. C 3 (pz) -0.0107 -0.0000 0.0004 -0.0007 38. C 3 (d5) 0.0046 -0.0000 0.0003 -0.0004 39. C 3 (d2) -0.0013 -0.0000 -0.0001 -0.0000 40. C 3 (d3) -0.0055 0.0000 -0.0004 0.0010 41. C 3 (d4) 0.0029 0.0002 -0.0008 0.0006 42. C 3 (d1) 0.0009 -0.0003 -0.0000 0.0000 43. C 4 (S) -0.0020 0.0002 -0.0003 -0.0002 44. C 4 (S) 0.0003 0.0004 -0.0001 0.0010 45. C 4 (S) 0.0022 0.0000 0.0000 -0.0004 46. C 4 (px) -0.0009 0.0004 -0.0002 0.0012 47. C 4 (py) 0.0020 -0.0004 -0.0003 -0.0008 48. C 4 (pz) 0.0010 -0.0009 -0.0004 0.0015 49. C 4 (px) 0.0006 0.0006 0.0002 -0.0012 50. C 4 (py) -0.0088 -0.0001 -0.0002 0.0013 51. C 4 (pz) 0.0029 -0.0001 -0.0001 0.0005 52. C 4 (d5) 0.0015 -0.0001 -0.0000 -0.0000 53. C 4 (d2) -0.0000 -0.0001 0.0001 -0.0001 54. C 4 (d3) 0.0000 0.0000 -0.0000 -0.0000 55. C 4 (d4) 0.0002 0.0001 -0.0002 0.0000 56. C 4 (d1) 0.0003 -0.0001 0.0000 0.0000 57. O 5 (S) -0.0022 -0.0005 0.0005 -0.0002 58. O 5 (S) 0.0043 0.0003 -0.0011 0.0004 59. O 5 (S) 0.0037 0.0004 -0.0020 0.0011 60. O 5 (px) 0.0017 0.0014 -0.0027 0.0012 61. O 5 (py) -0.0030 -0.0014 0.0023 -0.0013 62. O 5 (pz) -0.0148 0.0016 0.0006 0.0007 63. O 5 (px) -0.0008 0.0009 -0.0020 0.0009 64. O 5 (py) -0.0019 -0.0011 0.0020 -0.0012 65. O 5 (pz) -0.0096 0.0011 0.0003 0.0008 66. O 5 (d5) 0.0000 -0.0000 0.0000 0.0000 67. O 5 (d2) -0.0007 0.0000 0.0000 -0.0000 68. O 5 (d3) 0.0005 -0.0001 -0.0000 -0.0000 69. O 5 (d4) 0.0003 -0.0000 -0.0000 -0.0000 70. O 5 (d1) 0.0008 -0.0000 -0.0000 -0.0000 71. O 6 (S) -0.0010 0.0001 0.0004 -0.0002 72. O 6 (S) 0.0013 0.0005 -0.0007 0.0003 73. O 6 (S) 0.0015 0.0008 -0.0007 0.0000 74. O 6 (px) -0.0118 0.0009 -0.0008 0.0002 75. O 6 (py) -0.0284 0.0010 0.0036 -0.0009 76. O 6 (pz) -0.0269 -0.0007 -0.0029 0.0013 77. O 6 (px) -0.0040 0.0004 -0.0010 0.0003 78. O 6 (py) -0.0202 0.0005 0.0026 -0.0005 79. O 6 (pz) -0.0178 -0.0005 -0.0021 0.0012 80. O 6 (d5) -0.0009 0.0000 0.0000 -0.0000 81. O 6 (d2) 0.0005 0.0000 0.0001 0.0000 82. O 6 (d3) 0.0007 0.0000 0.0001 0.0000 83. O 6 (d4) 0.0004 0.0000 -0.0000 0.0000 84. O 6 (d1) 0.0009 -0.0001 -0.0001 0.0000 85. O 7 (S) -0.0016 0.0012 0.0004 0.0010 86. O 7 (S) 0.0023 -0.0014 -0.0003 -0.0008 87. O 7 (S) 0.0121 -0.0016 -0.0000 -0.0006 88. O 7 (px) 0.0019 -0.0036 -0.0032 -0.0024 89. O 7 (py) -0.0023 -0.0032 -0.0056 -0.0028 90. O 7 (pz) -0.0966 0.0003 -0.0020 -0.0012 91. O 7 (px) 0.0088 -0.0019 -0.0013 -0.0008 92. O 7 (py) 0.0032 -0.0018 -0.0042 -0.0019 93. O 7 (pz) -0.0700 0.0004 -0.0011 -0.0003 94. O 7 (d5) 0.0010 0.0000 0.0001 -0.0001 95. O 7 (d2) 0.0026 -0.0000 -0.0001 -0.0004 96. O 7 (d3) -0.0012 -0.0001 -0.0001 -0.0004 97. O 7 (d4) -0.0004 0.0002 -0.0000 0.0001 98. O 7 (d1) -0.0005 -0.0001 -0.0000 -0.0002 99. O 8 (S) 0.0003 0.0004 0.0000 0.0000 100. O 8 (S) -0.0004 -0.0003 -0.0002 -0.0002 101. O 8 (S) -0.0011 0.0002 -0.0004 -0.0001 102. O 8 (px) -0.0089 -0.0034 -0.0014 -0.0002 103. O 8 (py) -0.0019 -0.0010 0.0011 -0.0000 104. O 8 (pz) 0.0373 -0.0004 -0.0004 -0.0000 105. O 8 (px) -0.0080 -0.0021 -0.0010 -0.0002 106. O 8 (py) -0.0015 -0.0003 0.0008 -0.0001 107. O 8 (pz) 0.0301 -0.0002 -0.0003 -0.0004 108. O 8 (d5) 0.0003 0.0001 -0.0000 0.0000 109. O 8 (d2) 0.0005 -0.0000 -0.0000 0.0000 110. O 8 (d3) 0.0007 -0.0000 0.0000 0.0000 111. O 8 (d4) -0.0004 -0.0001 -0.0001 -0.0000 112. O 8 (d1) -0.0000 -0.0001 -0.0000 -0.0000 113. C 9 (S) -0.0006 -0.0000 0.0001 0.0003 114. C 9 (S) 0.0000 0.0005 -0.0004 -0.0002 115. C 9 (S) 0.0036 0.0007 -0.0003 -0.0016 116. C 9 (px) 0.0010 0.0000 0.0000 -0.0007 117. C 9 (py) -0.0003 0.0002 -0.0000 0.0005 118. C 9 (pz) -0.0025 0.0001 -0.0002 -0.0004 119. C 9 (px) 0.0033 0.0001 0.0003 -0.0010 120. C 9 (py) 0.0011 -0.0001 -0.0002 0.0002 121. C 9 (pz) -0.0025 0.0000 -0.0003 -0.0004 122. C 9 (d5) -0.0000 -0.0000 -0.0000 0.0001 123. C 9 (d2) 0.0002 -0.0000 -0.0000 0.0000 124. C 9 (d3) -0.0001 0.0000 0.0000 -0.0000 125. C 9 (d4) 0.0002 -0.0000 -0.0000 -0.0001 126. C 9 (d1) -0.0001 -0.0000 -0.0000 0.0000 127. H10 (S) 0.0024 0.0001 -0.0001 0.0004 128. H10 (S) -0.0017 -0.0001 0.0000 0.0003 129. H10 (px) 0.0000 -0.0000 -0.0000 -0.0000 130. H10 (py) 0.0001 0.0000 0.0000 0.0000 131. H10 (pz) 0.0000 0.0000 0.0000 0.0000 132. H11 (S) -0.0011 0.0001 -0.0001 -0.0002 133. H11 (S) 0.0030 0.0001 0.0002 -0.0002 134. H11 (px) 0.0001 0.0000 -0.0000 -0.0000 135. H11 (py) -0.0002 0.0000 -0.0000 0.0000 136. H11 (pz) -0.0001 -0.0000 -0.0000 -0.0000 137. H12 (S) -0.0010 0.0006 -0.0002 0.0002 138. H12 (S) -0.0012 0.0002 0.0004 0.0001 139. H12 (px) -0.0001 0.0000 0.0000 -0.0000 140. H12 (py) 0.0000 -0.0000 0.0000 0.0000 141. H12 (pz) 0.0000 -0.0000 0.0000 -0.0000 142. C13 (S) 0.0048 -0.0003 0.0005 0.0004 143. C13 (S) -0.0130 0.0009 -0.0010 -0.0001 144. C13 (S) -0.0083 0.0006 -0.0010 0.0001 145. C13 (px) 0.0273 -0.0065 0.0041 0.0014 146. C13 (py) -0.0050 0.0027 -0.0021 -0.0006 147. C13 (pz) -0.0487 0.0013 -0.0009 -0.0025 148. C13 (px) 0.0047 -0.0027 0.0017 0.0004 149. C13 (py) -0.0030 0.0012 -0.0014 0.0000 150. C13 (pz) -0.0181 0.0005 -0.0002 -0.0014 151. C13 (d5) 0.0053 -0.0001 0.0000 -0.0002 152. C13 (d2) -0.0042 -0.0003 0.0001 0.0008 153. C13 (d3) 0.0019 0.0001 -0.0000 -0.0003 154. C13 (d4) 0.0003 0.0002 -0.0003 -0.0003 155. C13 (d1) 0.0017 -0.0002 -0.0001 0.0002 156. H14 (S) 0.0492 -0.0012 0.0006 0.0010 157. H14 (S) 0.0379 -0.0004 0.0004 -0.0012 158. H14 (px) -0.0002 -0.0002 0.0001 0.0000 159. H14 (py) 0.0002 0.0001 -0.0001 -0.0000 160. H14 (pz) 0.0013 -0.0001 0.0000 0.0001 161. H15 (S) -0.0095 -0.0020 0.0003 0.0001 162. H15 (S) -0.0013 -0.0011 -0.0002 0.0004 163. H15 (px) 0.0014 -0.0001 0.0001 0.0000 164. H15 (py) 0.0002 0.0002 -0.0001 0.0000 165. H15 (pz) -0.0018 0.0001 -0.0000 0.0000 166. H16 (S) -0.0203 -0.0021 0.0018 0.0003 167. H16 (S) -0.0131 -0.0010 0.0014 0.0007 168. H16 (px) 0.0014 -0.0002 0.0001 0.0000 169. H16 (py) -0.0011 -0.0001 0.0000 -0.0001 170. H16 (pz) -0.0016 0.0001 -0.0001 0.0000 171. H17 (S) 0.0044 -0.0008 -0.0003 0.0016 172. H17 (S) 0.0049 -0.0005 -0.0002 0.0001 173. H17 (px) 0.0005 0.0000 -0.0000 -0.0000 174. H17 (py) 0.0002 -0.0000 -0.0000 -0.0000 175. H17 (pz) 0.0001 0.0000 0.0000 -0.0001 176. H18 (S) 0.1375 0.0018 0.0006 -0.0222 177. H18 (S) 0.0624 0.0001 0.0002 -0.0058 178. H18 (px) 0.0001 0.0002 -0.0001 -0.0001 179. H18 (py) 0.0002 -0.0001 0.0003 -0.0001 180. H18 (pz) -0.0058 -0.0001 -0.0001 0.0017 GSVD: LWork= 20856 too small for GESVD, short by 1566 words or 1566 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99925 -10.33345 2 C 1 S Val( 2S) 0.76314 -0.14465 3 C 1 S Ryd( 3S) 0.00908 0.84036 4 C 1 px Val( 2p) 0.67683 0.03563 5 C 1 px Ryd( 3p) 0.01155 0.71248 6 C 1 py Val( 2p) 0.87113 -0.04682 7 C 1 py Ryd( 3p) 0.01514 0.63746 8 C 1 pz Val( 2p) 0.77775 -0.11641 9 C 1 pz Ryd( 3p) 0.00401 0.60075 10 C 1 dxy Ryd( 3d) 0.00348 1.99071 11 C 1 dxz Ryd( 3d) 0.00495 1.61810 12 C 1 dyz Ryd( 3d) 0.00191 1.68791 13 C 1 dx2y2 Ryd( 3d) 0.00637 1.95567 14 C 1 dz2 Ryd( 3d) 0.00150 1.77022 15 C 2 S Cor( 1S) 1.99901 -10.27882 16 C 2 S Val( 2S) 0.98767 -0.27445 17 C 2 S Ryd( 3S) 0.00241 1.39370 18 C 2 px Val( 2p) 0.91336 -0.11207 19 C 2 px Ryd( 3p) 0.00374 0.80730 20 C 2 py Val( 2p) 0.94274 -0.12127 21 C 2 py Ryd( 3p) 0.00436 0.62899 22 C 2 pz Val( 2p) 1.14059 -0.13774 23 C 2 pz Ryd( 3p) 0.00164 0.78071 24 C 2 dxy Ryd( 3d) 0.00191 1.88096 25 C 2 dxz Ryd( 3d) 0.00163 1.74676 26 C 2 dyz Ryd( 3d) 0.00101 1.72365 27 C 2 dx2y2 Ryd( 3d) 0.00199 1.80961 28 C 2 dz2 Ryd( 3d) 0.00146 1.99828 29 C 3 S Cor( 1S) 1.99925 -10.33345 30 C 3 S Val( 2S) 0.76314 -0.14465 31 C 3 S Ryd( 3S) 0.00908 0.84035 32 C 3 px Val( 2p) 0.67683 0.03563 33 C 3 px Ryd( 3p) 0.01155 0.71249 34 C 3 py Val( 2p) 0.87113 -0.04680 35 C 3 py Ryd( 3p) 0.01514 0.63748 36 C 3 pz Val( 2p) 0.77775 -0.11643 37 C 3 pz Ryd( 3p) 0.00401 0.60074 38 C 3 dxy Ryd( 3d) 0.00348 1.99082 39 C 3 dxz Ryd( 3d) 0.00495 1.61799 40 C 3 dyz Ryd( 3d) 0.00191 1.68789 41 C 3 dx2y2 Ryd( 3d) 0.00637 1.95568 42 C 3 dz2 Ryd( 3d) 0.00150 1.77022 43 C 4 S Cor( 1S) 1.99901 -10.27882 44 C 4 S Val( 2S) 0.98766 -0.27444 45 C 4 S Ryd( 3S) 0.00241 1.39372 46 C 4 px Val( 2p) 0.91336 -0.11207 47 C 4 px Ryd( 3p) 0.00374 0.80728 48 C 4 py Val( 2p) 0.94276 -0.12127 49 C 4 py Ryd( 3p) 0.00436 0.62899 50 C 4 pz Val( 2p) 1.14056 -0.13774 51 C 4 pz Ryd( 3p) 0.00164 0.78071 52 C 4 dxy Ryd( 3d) 0.00191 1.88095 53 C 4 dxz Ryd( 3d) 0.00163 1.74675 54 C 4 dyz Ryd( 3d) 0.00101 1.72363 55 C 4 dx2y2 Ryd( 3d) 0.00199 1.80962 56 C 4 dz2 Ryd( 3d) 0.00146 1.99829 57 O 5 S Cor( 1S) 1.99971 -19.12298 58 O 5 S Val( 2S) 1.61419 -0.97641 59 O 5 S Ryd( 3S) 0.00144 2.13986 60 O 5 px Val( 2p) 1.44102 -0.39557 61 O 5 px Ryd( 3p) 0.00136 1.49440 62 O 5 py Val( 2p) 1.74255 -0.42581 63 O 5 py Ryd( 3p) 0.00293 1.28428 64 O 5 pz Val( 2p) 1.76404 -0.41524 65 O 5 pz Ryd( 3p) 0.00188 1.25253 66 O 5 dxy Ryd( 3d) 0.00127 3.09741 67 O 5 dxz Ryd( 3d) 0.00061 2.89068 68 O 5 dyz Ryd( 3d) 0.00115 2.82099 69 O 5 dx2y2 Ryd( 3d) 0.00113 3.04560 70 O 5 dz2 Ryd( 3d) 0.00079 2.88093 71 O 6 S Cor( 1S) 1.99978 -19.00807 72 O 6 S Val( 2S) 1.69517 -0.97398 73 O 6 S Ryd( 3S) 0.00111 2.10799 74 O 6 px Val( 2p) 1.71049 -0.37059 75 O 6 px Ryd( 3p) 0.00147 1.15071 76 O 6 py Val( 2p) 1.71629 -0.35797 77 O 6 py Ryd( 3p) 0.00131 1.20333 78 O 6 pz Val( 2p) 1.44214 -0.30360 79 O 6 pz Ryd( 3p) 0.00070 1.15859 80 O 6 dxy Ryd( 3d) 0.00124 3.20777 81 O 6 dxz Ryd( 3d) 0.00117 2.91789 82 O 6 dyz Ryd( 3d) 0.00094 2.87233 83 O 6 dx2y2 Ryd( 3d) 0.00177 3.06079 84 O 6 dz2 Ryd( 3d) 0.00068 2.88388 85 O 7 S Cor( 1S) 1.99971 -19.12298 86 O 7 S Val( 2S) 1.61419 -0.97641 87 O 7 S Ryd( 3S) 0.00144 2.13984 88 O 7 px Val( 2p) 1.44099 -0.39557 89 O 7 px Ryd( 3p) 0.00136 1.49440 90 O 7 py Val( 2p) 1.74256 -0.42581 91 O 7 py Ryd( 3p) 0.00293 1.28429 92 O 7 pz Val( 2p) 1.76406 -0.41525 93 O 7 pz Ryd( 3p) 0.00188 1.25250 94 O 7 dxy Ryd( 3d) 0.00127 3.09741 95 O 7 dxz Ryd( 3d) 0.00061 2.89068 96 O 7 dyz Ryd( 3d) 0.00115 2.82100 97 O 7 dx2y2 Ryd( 3d) 0.00113 3.04561 98 O 7 dz2 Ryd( 3d) 0.00079 2.88093 99 O 8 S Cor( 1S) 1.99978 -19.00807 100 O 8 S Val( 2S) 1.69517 -0.97398 101 O 8 S Ryd( 3S) 0.00111 2.10799 102 O 8 px Val( 2p) 1.71048 -0.37058 103 O 8 px Ryd( 3p) 0.00147 1.15072 104 O 8 py Val( 2p) 1.71628 -0.35796 105 O 8 py Ryd( 3p) 0.00131 1.20336 106 O 8 pz Val( 2p) 1.44215 -0.30361 107 O 8 pz Ryd( 3p) 0.00070 1.15857 108 O 8 dxy Ryd( 3d) 0.00124 3.20764 109 O 8 dxz Ryd( 3d) 0.00117 2.91803 110 O 8 dyz Ryd( 3d) 0.00094 2.87242 111 O 8 dx2y2 Ryd( 3d) 0.00177 3.06073 112 O 8 dz2 Ryd( 3d) 0.00068 2.88385 113 C 9 S Cor( 1S) 1.99935 -10.19000 114 C 9 S Val( 2S) 1.10971 -0.28654 115 C 9 S Ryd( 3S) 0.00090 1.28774 116 C 9 px Val( 2p) 1.08776 -0.10040 117 C 9 px Ryd( 3p) 0.00234 0.56824 118 C 9 py Val( 2p) 1.21719 -0.11174 119 C 9 py Ryd( 3p) 0.00420 0.69476 120 C 9 pz Val( 2p) 1.23420 -0.11515 121 C 9 pz Ryd( 3p) 0.00274 0.65357 122 C 9 dxy Ryd( 3d) 0.00042 1.87041 123 C 9 dxz Ryd( 3d) 0.00037 1.80309 124 C 9 dyz Ryd( 3d) 0.00029 1.84415 125 C 9 dx2y2 Ryd( 3d) 0.00041 1.87901 126 C 9 dz2 Ryd( 3d) 0.00053 1.99762 127 H 10 S Val( 1S) 0.75700 0.08865 128 H 10 S Ryd( 2S) 0.00215 0.45318 129 H 10 px Ryd( 2p) 0.00015 1.76405 130 H 10 py Ryd( 2p) 0.00018 1.77422 131 H 10 pz Ryd( 2p) 0.00081 2.26798 132 H 11 S Val( 1S) 0.74810 0.09066 133 H 11 S Ryd( 2S) 0.00148 0.45746 134 H 11 px Ryd( 2p) 0.00051 2.00208 135 H 11 py Ryd( 2p) 0.00043 1.93693 136 H 11 pz Ryd( 2p) 0.00026 1.82831 137 H 12 S Val( 1S) 0.75856 0.08658 138 H 12 S Ryd( 2S) 0.00152 0.44333 139 H 12 px Ryd( 2p) 0.00016 1.75764 140 H 12 py Ryd( 2p) 0.00074 2.20445 141 H 12 pz Ryd( 2p) 0.00024 1.81668 142 C 13 S Cor( 1S) 1.99935 -10.19001 143 C 13 S Val( 2S) 1.10971 -0.28655 144 C 13 S Ryd( 3S) 0.00090 1.28774 145 C 13 px Val( 2p) 1.08776 -0.10040 146 C 13 px Ryd( 3p) 0.00234 0.56824 147 C 13 py Val( 2p) 1.21718 -0.11174 148 C 13 py Ryd( 3p) 0.00420 0.69475 149 C 13 pz Val( 2p) 1.23420 -0.11516 150 C 13 pz Ryd( 3p) 0.00274 0.65357 151 C 13 dxy Ryd( 3d) 0.00042 1.87042 152 C 13 dxz Ryd( 3d) 0.00037 1.80307 153 C 13 dyz Ryd( 3d) 0.00029 1.84417 154 C 13 dx2y2 Ryd( 3d) 0.00041 1.87899 155 C 13 dz2 Ryd( 3d) 0.00053 1.99761 156 H 14 S Val( 1S) 0.75700 0.08865 157 H 14 S Ryd( 2S) 0.00215 0.45318 158 H 14 px Ryd( 2p) 0.00015 1.76404 159 H 14 py Ryd( 2p) 0.00018 1.77421 160 H 14 pz Ryd( 2p) 0.00081 2.26798 161 H 15 S Val( 1S) 0.74810 0.09067 162 H 15 S Ryd( 2S) 0.00148 0.45746 163 H 15 px Ryd( 2p) 0.00051 2.00208 164 H 15 py Ryd( 2p) 0.00043 1.93694 165 H 15 pz Ryd( 2p) 0.00026 1.82828 166 H 16 S Val( 1S) 0.75856 0.08658 167 H 16 S Ryd( 2S) 0.00152 0.44333 168 H 16 px Ryd( 2p) 0.00016 1.75764 169 H 16 py Ryd( 2p) 0.00074 2.20442 170 H 16 pz Ryd( 2p) 0.00024 1.81671 171 H 17 S Val( 1S) 0.76510 0.05424 172 H 17 S Ryd( 2S) 0.00307 0.44099 173 H 17 px Ryd( 2p) 0.00010 1.92972 174 H 17 py Ryd( 2p) 0.00020 1.79125 175 H 17 pz Ryd( 2p) 0.00091 2.23209 176 H 18 S Val( 1S) 0.76508 0.05424 177 H 18 S Ryd( 2S) 0.00307 0.44099 178 H 18 px Ryd( 2p) 0.00010 1.92971 179 H 18 py Ryd( 2p) 0.00020 1.79123 180 H 18 pz Ryd( 2p) 0.00091 2.23208 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.85389 1.99925 3.08885 0.05801 5.14611 C 2 -0.00351 1.99901 3.98435 0.02016 6.00351 C 3 0.85390 1.99925 3.08885 0.05801 5.14610 C 4 -0.00351 1.99901 3.98435 0.02016 6.00351 O 5 -0.57409 1.99971 6.56180 0.01257 8.57409 O 6 -0.57425 1.99978 6.56408 0.01038 8.57425 O 7 -0.57409 1.99971 6.56181 0.01257 8.57409 O 8 -0.57424 1.99978 6.56408 0.01038 8.57424 C 9 -0.66039 1.99935 4.64885 0.01219 6.66039 H 10 0.23971 0.00000 0.75700 0.00329 0.76029 H 11 0.24921 0.00000 0.74810 0.00269 0.75079 H 12 0.23878 0.00000 0.75856 0.00266 0.76122 C 13 -0.66039 1.99935 4.64885 0.01219 6.66039 H 14 0.23971 0.00000 0.75700 0.00329 0.76029 H 15 0.24921 0.00000 0.74810 0.00269 0.75079 H 16 0.23878 0.00000 0.75856 0.00266 0.76122 H 17 0.23063 0.00000 0.76510 0.00427 0.76937 H 18 0.23064 0.00000 0.76508 0.00427 0.76936 ======================================================================= * Total * 0.00000 19.99417 55.75337 0.25246 76.00000 Natural Population -------------------------------------------------------- Core 19.99417 ( 99.9709% of 20) Valence 55.75337 ( 99.5596% of 56) Natural Minimal Basis 75.74754 ( 99.6678% of 76) Natural Rydberg Basis 0.25246 ( 0.3322% of 76) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.76)2p( 2.33)3S( 0.01)3p( 0.03)3d( 0.02) C 2 [core]2S( 0.99)2p( 3.00)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.76)2p( 2.33)3S( 0.01)3p( 0.03)3d( 0.02) C 4 [core]2S( 0.99)2p( 3.00)3p( 0.01)3d( 0.01) O 5 [core]2S( 1.61)2p( 4.95)3p( 0.01) O 6 [core]2S( 1.70)2p( 4.87)3d( 0.01) O 7 [core]2S( 1.61)2p( 4.95)3p( 0.01) O 8 [core]2S( 1.70)2p( 4.87)3d( 0.01) C 9 [core]2S( 1.11)2p( 3.54)3p( 0.01) H 10 1S( 0.76) H 11 1S( 0.75) H 12 1S( 0.76) C 13 [core]2S( 1.11)2p( 3.54)3p( 0.01) H 14 1S( 0.76) H 15 1S( 0.75) H 16 1S( 0.76) H 17 1S( 0.77) H 18 1S( 0.77) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0000 0.0090 0.0038 0.9544 0.0213 0.0024 1.0032 1.7877 0.0121 2. C 0.0090 0.0000 0.9545 0.0055 0.0206 0.0531 0.8514 0.0170 0.0009 3. C 0.0038 0.9545 0.0000 0.0090 1.0032 1.7877 0.0213 0.0024 0.0067 4. C 0.9544 0.0055 0.0090 0.0000 0.8514 0.0170 0.0206 0.0531 1.0267 5. O 0.0213 0.0206 1.0032 0.8514 0.0000 0.1529 0.0062 0.0138 0.0156 6. O 0.0024 0.0531 1.7877 0.0170 0.1529 0.0000 0.0138 0.0010 0.0010 7. O 1.0032 0.8514 0.0213 0.0206 0.0062 0.0138 0.0000 0.1529 0.0081 8. O 1.7877 0.0170 0.0024 0.0531 0.0138 0.0010 0.1529 0.0000 0.0070 9. C 0.0121 0.0009 0.0067 1.0267 0.0156 0.0010 0.0081 0.0070 0.0000 10. H 0.0010 0.0001 0.0000 0.0036 0.0015 0.0002 0.0003 0.0006 0.9230 11. H 0.0006 0.0002 0.0006 0.0058 0.0113 0.0008 0.0006 0.0012 0.9176 12. H 0.0115 0.0001 0.0001 0.0028 0.0015 0.0001 0.0009 0.0017 0.9244 13. C 0.0067 1.0267 0.0121 0.0009 0.0081 0.0069 0.0156 0.0010 0.0001 14. H 0.0000 0.0036 0.0010 0.0001 0.0003 0.0006 0.0015 0.0002 0.0000 15. H 0.0006 0.0058 0.0006 0.0002 0.0006 0.0012 0.0113 0.0008 0.0000 16. H 0.0001 0.0028 0.0115 0.0001 0.0009 0.0017 0.0015 0.0001 0.0000 17. H 0.0048 0.0005 0.0031 0.8830 0.0164 0.0033 0.0040 0.0139 0.0057 18. H 0.0031 0.8830 0.0048 0.0005 0.0040 0.0139 0.0164 0.0033 0.0001 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0010 0.0006 0.0115 0.0067 0.0000 0.0006 0.0001 0.0048 0.0031 2. C 0.0001 0.0002 0.0001 1.0267 0.0036 0.0058 0.0028 0.0005 0.8830 3. C 0.0000 0.0006 0.0001 0.0121 0.0010 0.0006 0.0115 0.0031 0.0048 4. C 0.0036 0.0058 0.0028 0.0009 0.0001 0.0002 0.0001 0.8830 0.0005 5. O 0.0015 0.0113 0.0015 0.0081 0.0003 0.0006 0.0009 0.0164 0.0040 6. O 0.0002 0.0008 0.0001 0.0069 0.0006 0.0012 0.0017 0.0033 0.0139 7. O 0.0003 0.0006 0.0009 0.0156 0.0015 0.0113 0.0015 0.0040 0.0164 8. O 0.0006 0.0012 0.0017 0.0010 0.0002 0.0008 0.0001 0.0139 0.0033 9. C 0.9230 0.9176 0.9244 0.0001 0.0000 0.0000 0.0000 0.0057 0.0001 10. H 0.0000 0.0008 0.0006 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 11. H 0.0008 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 12. H 0.0006 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 0.0000 13. C 0.0000 0.0000 0.0000 0.0000 0.9230 0.9176 0.9244 0.0001 0.0057 14. H 0.0000 0.0000 0.0000 0.9230 0.0000 0.0008 0.0006 0.0000 0.0146 15. H 0.0000 0.0000 0.0000 0.9176 0.0008 0.0000 0.0007 0.0000 0.0005 16. H 0.0000 0.0000 0.0000 0.9244 0.0006 0.0007 0.0000 0.0000 0.0014 17. H 0.0146 0.0005 0.0014 0.0001 0.0000 0.0000 0.0000 0.0000 0.0007 18. H 0.0000 0.0000 0.0000 0.0057 0.0146 0.0005 0.0014 0.0007 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. C 3.8223 2. C 3.8347 3. C 3.8223 4. C 3.8347 5. O 2.1296 6. O 2.0578 7. O 2.1296 8. O 2.0578 9. C 3.8490 10. H 0.9464 11. H 0.9408 12. H 0.9459 13. C 3.8490 14. H 0.9464 15. H 0.9408 16. H 0.9459 17. H 0.9520 18. H 0.9520 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0000 0.0045 -0.0124 0.8704 -0.0083 0.0002 0.8708 1.3290 -0.0024 2. C 0.0045 0.0000 0.8704 -0.0025 -0.0295 -0.0140 0.6891 0.0052 0.0007 3. C -0.0124 0.8704 0.0000 0.0045 0.8708 1.3290 -0.0083 0.0002 0.0074 4. C 0.8704 -0.0025 0.0045 0.0000 0.6891 0.0052 -0.0295 -0.0140 0.8652 5. O -0.0083 -0.0295 0.8708 0.6891 0.0000 -0.0348 -0.0003 0.0006 -0.0189 6. O 0.0002 -0.0140 1.3290 0.0052 -0.0348 0.0000 0.0006 -0.0000 -0.0001 7. O 0.8708 0.6891 -0.0083 -0.0295 -0.0003 0.0006 0.0000 -0.0348 0.0033 8. O 1.3290 0.0052 0.0002 -0.0140 0.0006 -0.0000 -0.0348 0.0000 -0.0001 9. C -0.0024 0.0007 0.0074 0.8652 -0.0189 -0.0001 0.0033 -0.0001 0.0000 10. H -0.0067 -0.0000 0.0002 -0.0030 -0.0002 -0.0000 0.0002 0.0020 0.7524 11. H -0.0041 -0.0000 -0.0000 0.0109 0.0031 0.0000 0.0002 0.0039 0.7512 12. H 0.0071 -0.0000 0.0000 0.0012 -0.0009 -0.0000 -0.0001 0.0002 0.7535 13. C 0.0074 0.8652 -0.0024 0.0007 0.0033 -0.0001 -0.0189 -0.0001 0.0000 14. H 0.0002 -0.0030 -0.0067 -0.0000 0.0002 0.0020 -0.0002 -0.0000 0.0000 15. H -0.0000 0.0109 -0.0041 -0.0000 0.0002 0.0039 0.0031 0.0000 -0.0000 16. H 0.0000 0.0012 0.0071 -0.0000 -0.0001 0.0002 -0.0009 -0.0000 -0.0000 17. H 0.0050 -0.0013 -0.0070 0.7464 -0.0177 0.0002 -0.0018 -0.0001 -0.0069 18. H -0.0070 0.7464 0.0050 -0.0013 -0.0018 -0.0001 -0.0177 0.0002 0.0001 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C -0.0067 -0.0041 0.0071 0.0074 0.0002 -0.0000 0.0000 0.0050 -0.0070 2. C -0.0000 -0.0000 -0.0000 0.8652 -0.0030 0.0109 0.0012 -0.0013 0.7464 3. C 0.0002 -0.0000 0.0000 -0.0024 -0.0067 -0.0041 0.0071 -0.0070 0.0050 4. C -0.0030 0.0109 0.0012 0.0007 -0.0000 -0.0000 -0.0000 0.7464 -0.0013 5. O -0.0002 0.0031 -0.0009 0.0033 0.0002 0.0002 -0.0001 -0.0177 -0.0018 6. O -0.0000 0.0000 -0.0000 -0.0001 0.0020 0.0039 0.0002 0.0002 -0.0001 7. O 0.0002 0.0002 -0.0001 -0.0189 -0.0002 0.0031 -0.0009 -0.0018 -0.0177 8. O 0.0020 0.0039 0.0002 -0.0001 -0.0000 0.0000 -0.0000 -0.0001 0.0002 9. C 0.7524 0.7512 0.7535 0.0000 0.0000 -0.0000 -0.0000 -0.0069 0.0001 10. H 0.0000 0.0017 -0.0025 0.0000 -0.0000 -0.0000 0.0000 0.0080 -0.0000 11. H 0.0017 0.0000 0.0006 -0.0000 -0.0000 -0.0000 0.0000 -0.0033 -0.0000 12. H -0.0025 0.0006 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0067 -0.0000 13. C 0.0000 -0.0000 -0.0000 0.0000 0.7524 0.7512 0.7535 0.0001 -0.0069 14. H -0.0000 -0.0000 0.0000 0.7524 0.0000 0.0017 -0.0025 -0.0000 0.0080 15. H -0.0000 -0.0000 0.0000 0.7512 0.0017 0.0000 0.0006 -0.0000 -0.0033 16. H 0.0000 0.0000 0.0000 0.7535 -0.0025 0.0006 0.0000 -0.0000 -0.0067 17. H 0.0080 -0.0033 -0.0067 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0018 18. H -0.0000 -0.0000 -0.0000 -0.0069 0.0080 -0.0033 -0.0067 0.0018 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. C 3.0536 2. C 3.1433 3. C 3.0536 4. C 3.1433 5. O 1.4549 6. O 1.2922 7. O 1.4549 8. O 1.2922 9. C 3.1053 10. H 0.7520 11. H 0.7640 12. H 0.7525 13. C 3.1053 14. H 0.7520 15. H 0.7640 16. H 0.7525 17. H 0.7168 18. H 0.7168 MO bond order: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0000 -0.0585 -0.0176 -0.3396 0.1872 -0.0799 0.5236 -1.2015 0.0425 2. C -0.0585 0.0000 0.6277 0.0119 0.0542 -0.0133 -1.7581 -0.1062 0.0107 3. C -0.0176 0.6277 0.0000 0.0294 0.8074 0.9325 -0.1125 -0.0202 -0.0144 4. C -0.3396 0.0119 0.0294 0.0000 -0.0143 -0.0531 -0.0569 -0.0934 0.3785 5. O 0.1872 0.0542 0.8074 -0.0143 0.0000 -0.4035 0.1030 -0.0758 -0.1506 6. O -0.0799 -0.0133 0.9325 -0.0531 -0.4035 0.0000 0.1260 0.0172 0.0186 7. O 0.5236 -1.7581 -0.1125 -0.0569 0.1030 0.1260 0.0000 -0.0307 0.0337 8. O -1.2015 -0.1062 -0.0202 -0.0934 -0.0758 0.0172 -0.0307 0.0000 -0.0080 9. C 0.0425 0.0107 -0.0144 0.3785 -0.1506 0.0186 0.0337 -0.0080 0.0000 10. H -0.0295 -0.0091 -0.0075 0.1163 -0.0023 0.0273 -0.0105 -0.0031 -0.4237 11. H -0.0268 0.0153 0.0073 -0.0600 -0.0262 -0.0103 -0.0159 -0.0292 -0.3126 12. H 0.1815 0.0096 -0.0017 0.0033 0.0422 0.0008 -0.0106 -0.0207 1.3653 13. C 0.0200 0.8379 0.0624 0.0448 -0.0085 -0.0947 0.0676 0.0176 0.0038 14. H 0.0038 -0.0025 0.0201 -0.0038 0.0196 -0.0009 -0.0791 0.0030 0.0101 15. H -0.0181 0.1042 0.0085 0.0023 0.0124 0.0523 0.1766 0.0233 0.0015 16. H 0.0186 -0.0583 -0.0132 -0.0091 0.0130 0.0146 -0.0790 -0.0104 -0.0028 17. H 0.0270 -0.0024 -0.0347 1.3668 -0.1196 0.0628 -0.0739 0.0052 -0.0247 18. H -0.0370 1.0970 0.0823 0.0196 -0.0430 -0.1513 -0.1016 0.0494 0.0091 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C -0.0295 -0.0268 0.1815 0.0200 0.0038 -0.0181 0.0186 0.0270 -0.0370 2. C -0.0091 0.0153 0.0096 0.8379 -0.0025 0.1042 -0.0583 -0.0024 1.0970 3. C -0.0075 0.0073 -0.0017 0.0624 0.0201 0.0085 -0.0132 -0.0347 0.0823 4. C 0.1163 -0.0600 0.0033 0.0448 -0.0038 0.0023 -0.0091 1.3668 0.0196 5. O -0.0023 -0.0262 0.0422 -0.0085 0.0196 0.0124 0.0130 -0.1196 -0.0430 6. O 0.0273 -0.0103 0.0008 -0.0947 -0.0009 0.0523 0.0146 0.0628 -0.1513 7. O -0.0105 -0.0159 -0.0106 0.0676 -0.0791 0.1766 -0.0790 -0.0739 -0.1016 8. O -0.0031 -0.0292 -0.0207 0.0176 0.0030 0.0233 -0.0104 0.0052 0.0494 9. C -0.4237 -0.3126 1.3653 0.0038 0.0101 0.0015 -0.0028 -0.0247 0.0091 10. H 0.0000 -0.0169 -0.0109 0.0004 -0.0043 -0.0006 0.0014 0.1623 -0.0009 11. H -0.0169 0.0000 0.0022 0.0009 -0.0008 -0.0045 0.0022 -0.0297 0.0003 12. H -0.0109 0.0022 0.0000 0.0010 0.0010 0.0017 0.0024 -0.0536 -0.0002 13. C 0.0004 0.0009 0.0010 0.0000 -0.2271 1.7953 0.1157 -0.0002 -0.0255 14. H -0.0043 -0.0008 0.0010 -0.2271 0.0000 0.0101 -0.0260 -0.0014 0.1635 15. H -0.0006 -0.0045 0.0017 1.7953 0.0101 0.0000 0.0109 0.0005 -0.0275 16. H 0.0014 0.0022 0.0024 0.1157 -0.0260 0.0109 0.0000 -0.0016 -0.0531 17. H 0.1623 -0.0297 -0.0536 -0.0002 -0.0014 0.0005 -0.0016 0.0000 0.0221 18. H -0.0009 0.0003 -0.0002 -0.0255 0.1635 -0.0275 -0.0531 0.0221 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. C -0.8044 2. C 0.7601 3. C 2.3557 4. C 1.3428 5. O 0.3951 6. O 0.4451 7. O -1.2982 8. O -1.4835 9. C 0.9369 10. H -0.2117 11. H -0.5046 12. H 1.5135 13. C 2.6114 14. H -0.1150 15. H 2.1487 16. H -0.0748 17. H 1.3050 18. H 1.0030 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 74.04326 1.95674 10 21 0 7 6 4 0.79 2(2) 1.90 74.23187 1.76813 10 22 0 6 8 4 0.15 3(3) 1.90 73.35151 2.64849 10 23 0 5 6 4 1.00 4(4) 1.90 73.96778 2.03222 10 22 0 6 7 4 0.15 5(5) 1.90 73.35151 2.64849 10 23 0 5 6 4 1.00 6(6) 1.90 73.96778 2.03222 10 22 0 6 7 4 0.15 7(7) 1.90 73.35151 2.64849 10 23 0 5 6 4 1.00 8(8) 1.90 73.96778 2.03222 10 22 0 6 7 4 0.15 9(9) 1.90 73.35151 2.64849 10 23 0 5 6 4 1.00 10(1) 1.80 74.81782 1.18218 10 20 0 8 0 4 0.15 11(2) 1.80 74.81782 1.18218 10 20 0 8 0 4 0.15 12(1) 1.70 74.81782 1.18218 10 20 0 8 0 4 0.15 13(2) 1.70 74.81782 1.18218 10 20 0 8 0 4 0.15 14(1) 1.60 74.81782 1.18218 10 20 0 8 0 4 0.15 15(2) 1.60 74.81782 1.18218 10 20 0 8 0 4 0.15 16(1) 1.50 74.81782 1.18218 10 20 0 8 0 4 0.15 17(2) 1.50 74.81782 1.18218 10 20 0 8 0 4 0.15 18(1) 1.70 74.81782 1.18218 10 20 0 8 0 4 0.15 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 19.99418 ( 99.971% of 20) Valence Lewis 54.82364 ( 97.899% of 56) ================== ============================ Total Lewis 74.81782 ( 98.444% of 76) ----------------------------------------------------- Valence non-Lewis 0.99656 ( 1.311% of 76) Rydberg non-Lewis 0.18562 ( 0.244% of 76) ================== ============================ Total non-Lewis 1.18218 ( 1.556% of 76) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98412) BD ( 1) C 1 - C 4 ( 47.61%) 0.6900* C 1 s( 38.76%)p 1.58( 61.18%)d 0.00( 0.07%) 0.0001 0.6215 -0.0366 -0.1309 -0.0143 0.7314 -0.0197 0.2431 -0.0063 -0.0001 -0.0007 0.0133 -0.0213 -0.0055 ( 52.39%) 0.7238* C 4 s( 26.97%)p 2.71( 72.96%)d 0.00( 0.07%) 0.0001 0.5193 -0.0075 0.1492 -0.0186 -0.7863 -0.0057 -0.2977 0.0054 -0.0106 -0.0041 0.0128 -0.0178 -0.0081 2. (1.99187) BD ( 1) C 1 - O 7 ( 29.90%) 0.5468* C 1 s( 27.36%)p 2.64( 72.31%)d 0.01( 0.33%) 0.0001 -0.5229 -0.0101 -0.7975 -0.0197 0.2876 0.0450 0.0399 0.0184 0.0236 0.0019 0.0036 -0.0458 0.0254 ( 70.10%) 0.8372* O 7 s( 33.05%)p 2.02( 66.87%)d 0.00( 0.07%) 0.0001 -0.5749 -0.0033 0.7846 0.0099 -0.2280 0.0089 -0.0315 0.0058 0.0201 0.0060 -0.0033 -0.0118 0.0125 3. (1.99452) BD ( 1) C 1 - O 8 ( 33.29%) 0.5770* C 1 s( 33.41%)p 1.99( 66.41%)d 0.01( 0.17%) -0.0003 0.5757 0.0522 -0.5720 -0.0269 -0.4895 -0.0516 -0.3061 -0.0157 0.0333 0.0180 0.0143 0.0036 -0.0100 ( 66.71%) 0.8167* O 8 s( 43.50%)p 1.30( 56.41%)d 0.00( 0.09%) 0.0000 0.6593 0.0186 0.5607 0.0155 0.4868 0.0108 0.1112 0.0037 0.0256 0.0078 0.0057 0.0040 -0.0118 4. (1.98896) BD ( 2) C 1 - O 8 ( 31.90%) 0.5648* C 1 s( 0.27%)p99.99( 99.19%)d 2.03( 0.54%) -0.0000 0.0515 0.0033 -0.1217 -0.0049 -0.3699 0.0068 0.9162 -0.0297 0.0248 -0.0499 -0.0343 -0.0082 -0.0323 ( 68.10%) 0.8253* O 8 s( 0.36%)p99.99( 99.48%)d 0.45( 0.16%) 0.0000 0.0596 0.0012 -0.0292 0.0016 -0.2666 -0.0019 0.9606 0.0077 -0.0088 0.0275 0.0214 0.0060 0.0169 5. (1.98412) BD ( 1) C 2 - C 3 ( 52.39%) 0.7238* C 2 s( 26.97%)p 2.71( 72.96%)d 0.00( 0.07%) 0.0001 0.5193 -0.0075 -0.1492 0.0186 0.7863 0.0057 -0.2978 0.0054 -0.0106 0.0041 -0.0128 -0.0178 -0.0081 ( 47.61%) 0.6900* C 3 s( 38.76%)p 1.58( 61.18%)d 0.00( 0.07%) 0.0001 0.6215 -0.0366 0.1309 0.0143 -0.7314 0.0197 0.2431 -0.0063 -0.0001 0.0007 -0.0133 -0.0213 -0.0055 6. (1.98205) BD ( 1) C 2 - O 7 ( 30.97%) 0.5565* C 2 s( 19.04%)p 4.24( 80.65%)d 0.02( 0.31%) -0.0002 0.4356 0.0246 -0.6426 0.0003 -0.5327 -0.0411 -0.3286 -0.0123 0.0387 0.0280 0.0178 0.0139 -0.0170 ( 69.03%) 0.8308* O 7 s( 29.59%)p 2.38( 70.34%)d 0.00( 0.07%) -0.0001 0.5440 0.0004 0.5635 0.0078 0.5223 -0.0102 0.3360 -0.0007 0.0145 0.0079 0.0172 -0.0105 -0.0069 7. (1.97973) BD ( 1) C 2 - C 13 ( 52.27%) 0.7230* C 2 s( 30.69%)p 2.26( 69.27%)d 0.00( 0.04%) -0.0001 0.5537 0.0177 0.7419 -0.0166 -0.3069 -0.0104 -0.2183 0.0099 -0.0107 -0.0098 0.0023 0.0096 -0.0070 ( 47.73%) 0.6908* C 13 s( 28.41%)p 2.52( 71.54%)d 0.00( 0.05%) 0.0005 0.5326 0.0197 -0.7611 -0.0155 0.3020 -0.0065 0.2110 0.0106 -0.0121 -0.0092 0.0035 0.0128 -0.0088 8. (1.96292) BD ( 1) C 2 - H 18 ( 61.92%) 0.7869* C 2 s( 23.33%)p 3.28( 76.63%)d 0.00( 0.04%) -0.0002 0.4827 -0.0198 -0.1086 0.0142 -0.0107 -0.0147 0.8683 -0.0018 -0.0017 -0.0085 0.0041 -0.0010 0.0175 ( 38.08%) 0.6171* H 18 s( 99.89%)p 0.00( 0.11%) 0.9994 -0.0064 0.0014 0.0020 -0.0332 9. (1.99187) BD ( 1) C 3 - O 5 ( 29.90%) 0.5468* C 3 s( 27.36%)p 2.64( 72.31%)d 0.01( 0.33%) -0.0001 0.5229 0.0101 -0.7975 -0.0197 0.2876 0.0450 -0.0399 -0.0184 -0.0236 0.0019 0.0036 0.0458 -0.0254 ( 70.10%) 0.8373* O 5 s( 33.05%)p 2.02( 66.87%)d 0.00( 0.07%) -0.0001 0.5749 0.0033 0.7845 0.0099 -0.2281 0.0089 0.0313 -0.0058 -0.0201 0.0060 -0.0033 0.0118 -0.0125 10. (1.99452) BD ( 1) C 3 - O 6 ( 33.29%) 0.5770* C 3 s( 33.41%)p 1.99( 66.41%)d 0.01( 0.17%) -0.0003 0.5757 0.0522 0.5720 0.0269 0.4896 0.0516 -0.3060 -0.0157 0.0333 -0.0180 -0.0143 0.0036 -0.0100 ( 66.71%) 0.8167* O 6 s( 43.50%)p 1.30( 56.41%)d 0.00( 0.09%) 0.0000 0.6593 0.0186 -0.5607 -0.0155 -0.4869 -0.0108 0.1109 0.0037 0.0256 -0.0078 -0.0057 0.0040 -0.0118 11. (1.98896) BD ( 2) C 3 - O 6 ( 31.90%) 0.5648* C 3 s( 0.27%)p99.99( 99.20%)d 2.03( 0.54%) -0.0000 0.0514 0.0033 0.1216 0.0050 0.3698 -0.0068 0.9162 -0.0297 0.0247 0.0499 0.0344 -0.0082 -0.0323 ( 68.10%) 0.8253* O 6 s( 0.36%)p99.99( 99.48%)d 0.45( 0.16%) 0.0000 0.0597 0.0012 0.0290 -0.0017 0.2664 0.0019 0.9607 0.0077 -0.0088 -0.0275 -0.0215 0.0060 0.0169 12. (1.98205) BD ( 1) C 4 - O 5 ( 30.97%) 0.5565* C 4 s( 19.04%)p 4.24( 80.65%)d 0.02( 0.31%) 0.0002 -0.4356 -0.0246 -0.6426 0.0002 -0.5326 -0.0411 0.3287 0.0123 -0.0387 0.0280 0.0178 -0.0140 0.0170 ( 69.03%) 0.8308* O 5 s( 29.59%)p 2.38( 70.34%)d 0.00( 0.07%) 0.0001 -0.5440 -0.0004 0.5635 0.0078 0.5223 -0.0102 -0.3360 0.0007 -0.0145 0.0079 0.0172 0.0105 0.0069 13. (1.97973) BD ( 1) C 4 - C 9 ( 52.27%) 0.7230* C 4 s( 30.69%)p 2.26( 69.27%)d 0.00( 0.04%) -0.0001 0.5537 0.0177 -0.7419 0.0166 0.3069 0.0104 -0.2183 0.0099 -0.0107 0.0098 -0.0023 0.0096 -0.0070 ( 47.73%) 0.6908* C 9 s( 28.41%)p 2.52( 71.54%)d 0.00( 0.05%) 0.0005 0.5326 0.0197 0.7611 0.0155 -0.3020 0.0065 0.2110 0.0106 -0.0121 0.0092 -0.0035 0.0128 -0.0088 14. (1.96292) BD ( 1) C 4 - H 17 ( 61.92%) 0.7869* C 4 s( 23.33%)p 3.28( 76.63%)d 0.00( 0.04%) -0.0002 0.4826 -0.0198 0.1086 -0.0142 0.0108 0.0147 0.8683 -0.0019 -0.0017 0.0086 -0.0041 -0.0010 0.0175 ( 38.08%) 0.6171* H 17 s( 99.89%)p 0.00( 0.11%) 0.9994 -0.0064 -0.0014 -0.0020 -0.0332 15. (1.98614) BD ( 1) C 9 - H 10 ( 62.08%) 0.7879* C 9 s( 23.86%)p 3.19( 76.11%)d 0.00( 0.03%) -0.0000 -0.4884 0.0068 0.0931 0.0187 -0.0197 -0.0103 0.8669 -0.0064 -0.0002 -0.0002 -0.0007 -0.0004 -0.0161 ( 37.92%) 0.6158* H 10 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0022 -0.0045 0.0010 -0.0309 16. (1.97926) BD ( 1) C 9 - H 11 ( 62.30%) 0.7893* C 9 s( 23.83%)p 3.19( 76.14%)d 0.00( 0.03%) 0.0000 0.4882 -0.0053 -0.6320 -0.0123 -0.5016 0.0126 0.3317 -0.0095 0.0111 -0.0079 -0.0086 -0.0011 -0.0032 ( 37.70%) 0.6140* H 11 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0004 0.0237 0.0189 -0.0096 17. (1.98467) BD ( 1) C 9 - H 12 ( 61.93%) 0.7870* C 9 s( 23.91%)p 3.18( 76.06%)d 0.00( 0.03%) 0.0000 0.4890 -0.0034 -0.1046 -0.0143 0.8100 -0.0056 0.3053 -0.0110 0.0004 -0.0008 0.0110 -0.0116 -0.0043 ( 38.07%) 0.6170* H 12 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0012 0.0043 -0.0293 -0.0095 18. (1.98614) BD ( 1) C 13 - H 14 ( 62.08%) 0.7879* C 13 s( 23.86%)p 3.19( 76.11%)d 0.00( 0.03%) -0.0000 -0.4884 0.0068 -0.0930 -0.0187 0.0198 0.0103 0.8669 -0.0064 -0.0002 0.0002 0.0007 -0.0004 -0.0161 ( 37.92%) 0.6158* H 14 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0022 0.0045 -0.0010 -0.0309 19. (1.97926) BD ( 1) C 13 - H 15 ( 62.30%) 0.7893* C 13 s( 23.83%)p 3.19( 76.14%)d 0.00( 0.03%) 0.0000 0.4882 -0.0053 0.6320 0.0123 0.5016 -0.0126 0.3317 -0.0095 0.0111 0.0079 0.0086 -0.0011 -0.0032 ( 37.70%) 0.6140* H 15 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0004 -0.0237 -0.0189 -0.0096 20. (1.98467) BD ( 1) C 13 - H 16 ( 61.93%) 0.7870* C 13 s( 23.91%)p 3.18( 76.06%)d 0.00( 0.03%) -0.0000 -0.4890 0.0034 -0.1046 -0.0143 0.8100 -0.0056 -0.3053 0.0110 -0.0004 -0.0008 0.0110 0.0116 0.0043 ( 38.07%) 0.6170* H 16 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0012 0.0043 -0.0293 0.0095 21. (1.99925) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0001 -0.0000 -0.0003 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 22. (1.99901) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99925) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0001 0.0000 0.0003 0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 24. (1.99901) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 25. (1.99971) CR ( 1) O 5 s(100.00%) 1.0000 0.0002 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 26. (1.99977) CR ( 1) O 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0003 -0.0000 0.0002 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 27. (1.99971) CR ( 1) O 7 s(100.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 28. (1.99977) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0003 0.0000 -0.0002 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 29. (1.99935) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 -0.0000 -0.0004 -0.0000 0.0001 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 30. (1.99935) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 -0.0000 0.0004 0.0000 -0.0001 0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 31. (1.95686) LP ( 1) O 5 s( 37.20%)p 1.69( 62.75%)d 0.00( 0.05%) -0.0002 0.6099 0.0017 -0.2306 0.0025 0.7055 -0.0021 -0.2767 0.0008 0.0103 -0.0049 0.0111 0.0140 0.0051 32. (1.80206) LP ( 2) O 5 s( 0.13%)p99.99( 99.80%)d 0.57( 0.07%) 0.0001 0.0356 -0.0035 -0.1124 0.0023 -0.4202 0.0025 -0.8993 -0.0001 -0.0022 -0.0125 0.0158 -0.0107 -0.0141 33. (1.97605) LP ( 1) O 6 s( 56.13%)p 0.78( 43.85%)d 0.00( 0.02%) -0.0005 0.7491 -0.0107 0.4765 -0.0036 0.4238 -0.0005 -0.1784 0.0001 -0.0096 0.0044 0.0046 -0.0015 0.0064 34. (1.84262) LP ( 2) O 6 s( 0.03%)p99.99( 99.87%)d 3.61( 0.10%) -0.0001 0.0168 0.0003 0.6755 -0.0080 -0.7149 0.0073 0.1768 -0.0021 0.0030 0.0016 -0.0101 -0.0301 0.0020 35. (1.95687) LP ( 1) O 7 s( 37.20%)p 1.69( 62.75%)d 0.00( 0.05%) -0.0002 0.6099 0.0017 0.2306 -0.0025 -0.7055 0.0021 -0.2767 0.0008 0.0103 0.0049 -0.0111 0.0140 0.0051 36. (1.80205) LP ( 2) O 7 s( 0.13%)p99.99( 99.80%)d 0.57( 0.07%) 0.0001 0.0357 -0.0035 0.1122 -0.0023 0.4203 -0.0026 -0.8993 -0.0001 -0.0022 0.0125 -0.0158 -0.0107 -0.0141 37. (1.97605) LP ( 1) O 8 s( 56.13%)p 0.78( 43.85%)d 0.00( 0.02%) -0.0005 0.7491 -0.0107 -0.4765 0.0036 -0.4238 0.0005 -0.1785 0.0001 -0.0096 -0.0044 -0.0046 -0.0015 0.0064 38. (1.84262) LP ( 2) O 8 s( 0.03%)p99.99( 99.87%)d 3.61( 0.10%) -0.0001 0.0168 0.0003 -0.6755 0.0080 0.7149 -0.0073 0.1768 -0.0021 0.0030 -0.0016 0.0102 -0.0301 0.0020 39. (0.02021) RY*( 1) C 1 s( 21.25%)p 3.69( 78.49%)d 0.01( 0.26%) -0.0000 -0.0605 0.4569 0.0230 -0.5646 0.0431 -0.6326 0.0150 -0.2518 -0.0300 -0.0305 -0.0124 -0.0141 0.0208 40. (0.01215) RY*( 2) C 1 s( 0.12%)p99.99( 50.31%)d99.99( 49.58%) 0.0000 0.0329 0.0105 0.0494 -0.5316 -0.0331 0.4537 -0.0148 0.1043 0.0398 -0.1055 0.1784 -0.6669 0.0808 41. (0.00677) RY*( 3) C 1 s( 0.31%)p 8.23( 2.51%)d99.99( 97.18%) 0.0000 0.0007 0.0552 0.0003 0.0616 -0.0248 -0.0745 0.0656 0.1043 -0.3250 0.8509 0.2148 -0.1462 0.2733 42. (0.00387) RY*( 4) C 1 s( 0.38%)p99.99( 42.77%)d99.99( 56.86%) -0.0000 0.0172 0.0591 -0.0231 -0.4313 0.0075 0.4762 -0.0039 -0.1195 -0.4352 0.1286 -0.2760 0.5085 -0.1668 43. (0.00338) RY*( 5) C 1 s( 46.53%)p 0.68( 31.83%)d 0.47( 21.64%) -0.0000 0.0054 0.6821 0.0208 0.2857 0.0451 0.3482 -0.0026 -0.3361 0.3645 0.2045 -0.1316 -0.0940 -0.1247 44. (0.00244) RY*( 6) C 1 s( 4.08%)p12.37( 50.47%)d11.14( 45.45%) -0.0000 0.0051 0.2020 0.0208 -0.2353 0.0116 0.0556 0.0320 0.6668 0.4991 0.1097 0.1426 0.3984 0.1194 45. (0.00084) RY*( 7) C 1 s( 26.21%)p 0.63( 16.53%)d 2.18( 57.26%) -0.0000 0.0147 0.5117 -0.0205 0.2582 0.0085 0.0598 0.0175 0.3070 -0.5449 -0.4099 0.2971 0.0180 0.1382 46. (0.00021) RY*( 8) C 1 s( 1.18%)p23.52( 27.74%)d60.28( 71.08%) -0.0000 0.0035 0.1085 -0.0028 0.0584 0.0064 -0.1636 -0.0128 0.4970 -0.1444 0.0975 -0.6367 -0.3229 -0.4134 47. (0.00005) RY*( 9) C 1 s( 0.15%)p 1.72( 0.26%)d99.99( 99.58%) 48. (0.00418) RY*( 1) C 2 s( 10.40%)p 6.67( 69.40%)d 1.94( 20.19%) -0.0000 -0.0138 0.3222 -0.0003 -0.6202 0.0435 -0.5538 0.0188 -0.0220 -0.1185 0.1422 -0.0666 0.4029 -0.0301 49. (0.00275) RY*( 2) C 2 s( 4.66%)p18.75( 87.31%)d 1.73( 8.03%) 0.0000 0.0194 0.2149 -0.0266 -0.4672 -0.0060 0.7056 0.0153 0.3951 0.0844 -0.0781 -0.0824 0.1239 -0.2120 50. (0.00207) RY*( 3) C 2 s( 11.90%)p 2.23( 26.52%)d 5.17( 61.58%) -0.0000 -0.0150 0.3446 0.0170 0.4615 0.0116 -0.1760 0.0217 0.1429 0.3235 -0.0648 -0.3743 0.2115 -0.5675 51. (0.00157) RY*( 4) C 2 s( 4.97%)p11.06( 54.99%)d 8.05( 40.04%) -0.0000 0.0076 0.2229 -0.0017 -0.1237 0.0107 0.1622 -0.0025 -0.7129 0.2641 -0.5562 -0.0702 0.0840 0.0966 52. (0.00127) RY*( 5) C 2 s( 3.25%)p 4.06( 13.22%)d25.68( 83.53%) 0.0000 -0.0052 0.1803 -0.0146 -0.2101 -0.0100 -0.2556 0.0051 0.1494 -0.1891 -0.4013 0.0109 -0.7440 -0.2912 53. (0.00084) RY*( 6) C 2 s( 15.26%)p 0.91( 13.97%)d 4.64( 70.77%) 0.0000 0.0069 0.3906 -0.0225 0.2313 -0.0249 0.2211 0.0011 -0.1900 -0.7775 0.0969 -0.2981 0.0326 0.0620 54. (0.00059) RY*( 7) C 2 s( 34.64%)p 0.13( 4.51%)d 1.76( 60.85%) -0.0000 -0.0065 0.5885 0.0263 0.0571 0.0247 0.0946 0.0234 -0.1762 0.2698 0.5119 0.4315 -0.2937 0.0338 55. (0.00018) RY*( 8) C 2 s( 0.67%)p 6.66( 4.44%)d99.99( 94.89%) -0.0000 -0.0053 0.0815 -0.0081 0.1853 0.0133 -0.0130 -0.0013 0.0985 -0.2687 -0.3500 0.7523 0.3565 -0.2474 56. (0.00015) RY*( 9) C 2 s( 14.21%)p 1.84( 26.12%)d 4.20( 59.67%) 0.0000 -0.0022 0.3769 -0.0096 0.1811 0.0029 -0.1131 -0.0117 0.4641 0.1319 -0.3227 -0.0464 0.0436 0.6864 57. (0.02021) RY*( 1) C 3 s( 21.24%)p 3.69( 78.49%)d 0.01( 0.26%) -0.0000 -0.0605 0.4569 -0.0231 0.5646 -0.0431 0.6327 0.0150 -0.2515 -0.0299 0.0306 0.0124 -0.0141 0.0207 58. (0.01215) RY*( 2) C 3 s( 0.12%)p99.99( 50.31%)d99.99( 49.57%) 0.0000 0.0329 0.0105 -0.0494 0.5316 0.0331 -0.4538 -0.0148 0.1043 0.0397 0.1055 -0.1782 -0.6669 0.0807 59. (0.00677) RY*( 3) C 3 s( 0.31%)p 8.16( 2.52%)d99.99( 97.17%) 0.0000 0.0007 0.0556 -0.0003 -0.0619 0.0248 0.0746 0.0656 0.1043 -0.3245 -0.8509 -0.2149 -0.1465 0.2732 60. (0.00387) RY*( 4) C 3 s( 0.38%)p99.99( 42.76%)d99.99( 56.85%) -0.0000 0.0172 0.0595 0.0231 0.4311 -0.0075 -0.4763 -0.0038 -0.1197 -0.4352 -0.1292 0.2758 0.5085 -0.1666 61. (0.00338) RY*( 5) C 3 s( 46.53%)p 0.68( 31.82%)d 0.47( 21.65%) -0.0000 0.0054 0.6821 -0.0208 -0.2859 -0.0451 -0.3478 -0.0026 -0.3362 0.3648 -0.2041 0.1315 -0.0942 -0.1248 62. (0.00244) RY*( 6) C 3 s( 4.08%)p12.37( 50.46%)d11.15( 45.46%) -0.0000 0.0051 0.2019 -0.0208 0.2352 -0.0116 -0.0558 0.0320 0.6668 0.4993 -0.1097 -0.1426 0.3984 0.1194 63. (0.00084) RY*( 7) C 3 s( 26.21%)p 0.63( 16.53%)d 2.19( 57.26%) -0.0000 0.0148 0.5117 0.0205 -0.2581 -0.0085 -0.0599 0.0175 0.3070 -0.5449 0.4098 -0.2971 0.0180 0.1383 64. (0.00021) RY*( 8) C 3 s( 1.18%)p23.51( 27.74%)d60.22( 71.08%) -0.0000 0.0035 0.1086 0.0028 -0.0585 -0.0064 0.1634 -0.0128 0.4971 -0.1444 -0.0975 0.6369 -0.3226 -0.4131 65. (0.00005) RY*( 9) C 3 s( 0.15%)p 1.73( 0.27%)d99.99( 99.58%) 66. (0.00418) RY*( 1) C 4 s( 10.40%)p 6.67( 69.40%)d 1.94( 20.20%) -0.0000 -0.0138 0.3223 0.0003 0.6202 -0.0435 0.5537 0.0188 -0.0220 -0.1185 -0.1422 0.0667 0.4029 -0.0301 67. (0.00275) RY*( 2) C 4 s( 4.65%)p18.77( 87.32%)d 1.73( 8.03%) 0.0000 0.0194 0.2148 0.0266 0.4672 0.0060 -0.7057 0.0153 0.3949 0.0844 0.0781 0.0824 0.1239 -0.2119 68. (0.00207) RY*( 3) C 4 s( 11.90%)p 2.23( 26.50%)d 5.18( 61.60%) -0.0000 -0.0150 0.3447 -0.0170 -0.4613 -0.0116 0.1759 0.0217 0.1428 0.3236 0.0649 0.3743 0.2115 -0.5676 69. (0.00157) RY*( 4) C 4 s( 4.97%)p11.07( 55.02%)d 8.05( 40.01%) -0.0000 0.0076 0.2228 0.0017 0.1235 -0.0107 -0.1623 -0.0025 -0.7131 0.2640 0.5558 0.0703 0.0846 0.0970 70. (0.00127) RY*( 5) C 4 s( 3.26%)p 4.05( 13.20%)d25.65( 83.54%) 0.0000 -0.0052 0.1804 0.0146 0.2103 0.0100 0.2555 0.0051 0.1489 -0.1887 0.4019 -0.0110 -0.7439 -0.2912 71. (0.00084) RY*( 6) C 4 s( 15.26%)p 0.91( 13.96%)d 4.64( 70.78%) 0.0000 0.0069 0.3906 0.0225 -0.2313 0.0249 -0.2211 0.0011 -0.1898 -0.7776 -0.0971 0.2981 0.0323 0.0618 72. (0.00059) RY*( 7) C 4 s( 34.64%)p 0.13( 4.51%)d 1.76( 60.85%) -0.0000 -0.0065 0.5885 -0.0263 -0.0571 -0.0247 -0.0946 0.0234 -0.1762 0.2700 -0.5119 -0.4314 -0.2937 0.0339 73. (0.00018) RY*( 8) C 4 s( 0.66%)p 6.70( 4.42%)d99.99( 94.93%) -0.0000 -0.0053 0.0810 0.0080 -0.1850 -0.0133 0.0127 -0.0013 0.0976 -0.2689 0.3493 -0.7524 0.3565 -0.2484 74. (0.00015) RY*( 9) C 4 s( 14.22%)p 1.84( 26.16%)d 4.19( 59.62%) 0.0000 -0.0022 0.3771 0.0096 -0.1815 -0.0029 0.1131 -0.0117 0.4644 0.1314 0.3233 0.0452 0.0442 0.6859 75. (0.00292) RY*( 1) O 5 s( 8.67%)p 9.86( 85.45%)d 0.68( 5.89%) 0.0000 -0.0109 0.2942 0.0002 -0.3662 0.0057 0.7784 -0.0029 -0.3382 0.0770 -0.0508 0.0531 0.2073 -0.0676 76. (0.00254) RY*( 2) O 5 s( 12.56%)p 6.82( 85.68%)d 0.14( 1.76%) -0.0000 0.0029 0.3544 0.0007 -0.3339 -0.0029 -0.5786 -0.0004 -0.6407 0.0295 0.0476 0.0454 -0.0122 -0.1108 77. (0.00123) RY*( 3) O 5 s( 67.54%)p 0.42( 28.58%)d 0.06( 3.88%) -0.0000 -0.0003 0.8218 0.0058 -0.0095 -0.0040 -0.0947 -0.0038 0.5260 0.1332 -0.1013 -0.0759 -0.0008 0.0712 78. (0.00069) RY*( 4) O 5 s( 4.64%)p17.36( 80.47%)d 3.21( 14.90%) 0.0000 -0.0051 0.2152 0.0007 0.7897 0.0022 0.1317 0.0022 -0.4045 0.3175 -0.0946 -0.0446 -0.1929 0.0064 79. (0.00016) RY*( 5) O 5 s( 0.12%)p16.06( 1.94%)d99.99( 97.93%) 0.0000 0.0011 0.0348 -0.0029 0.0127 0.0013 0.0544 0.0000 0.1277 0.2892 0.8075 0.2324 -0.1279 -0.4163 80. (0.00004) RY*( 6) O 5 s( 6.39%)p 1.33( 8.52%)d13.32( 85.09%) 81. (0.00005) RY*( 7) O 5 s( 0.04%)p99.99( 8.09%)d99.99( 91.87%) 82. (0.00001) RY*( 8) O 5 s( 0.04%)p15.78( 0.71%)d99.99( 99.25%) 83. (0.00002) RY*( 9) O 5 s( 0.04%)p22.11( 0.80%)d99.99( 99.16%) 84. (0.00200) RY*( 1) O 6 s( 0.69%)p99.99( 98.38%)d 1.33( 0.92%) 0.0000 0.0033 0.0833 0.0058 0.6855 -0.0052 -0.6792 0.0017 0.2294 -0.0151 0.0125 -0.0245 -0.0907 0.0050 85. (0.00064) RY*( 2) O 6 s( 0.69%)p99.99( 97.53%)d 2.58( 1.78%) -0.0000 -0.0001 0.0831 0.0003 0.0196 -0.0030 0.3408 -0.0107 0.9266 -0.0685 -0.1115 0.0255 0.0061 0.0041 86. (0.00045) RY*( 3) O 6 s( 97.05%)p 0.02( 2.14%)d 0.01( 0.81%) 0.0000 -0.0051 0.9851 0.0149 -0.1188 0.0128 -0.0283 -0.0041 -0.0779 -0.0746 0.0277 0.0057 0.0347 -0.0238 87. (0.00014) RY*( 4) O 6 s( 0.49%)p99.99( 94.66%)d 9.91( 4.85%) 0.0000 0.0164 0.0680 -0.0134 0.6914 -0.0095 0.6323 0.0046 -0.2616 -0.1946 0.0550 0.0353 -0.0764 0.0243 88. (0.00004) RY*( 5) O 6 s( 0.84%)p 5.25( 4.40%)d99.99( 94.76%) 89. (0.00000) RY*( 6) O 6 s( 0.02%)p74.89( 1.80%)d99.99( 98.18%) 90. (0.00000) RY*( 7) O 6 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 91. (0.00001) RY*( 8) O 6 s( 0.11%)p10.50( 1.20%)d99.99( 98.68%) 92. (0.00000) RY*( 9) O 6 s( 0.09%)p 0.55( 0.05%)d99.99( 99.86%) 93. (0.00292) RY*( 1) O 7 s( 8.67%)p 9.86( 85.45%)d 0.68( 5.89%) -0.0000 -0.0109 0.2942 -0.0002 0.3662 -0.0057 -0.7784 -0.0029 -0.3382 0.0770 0.0508 -0.0532 0.2073 -0.0676 94. (0.00254) RY*( 2) O 7 s( 12.57%)p 6.81( 85.67%)d 0.14( 1.76%) 0.0000 0.0029 0.3546 -0.0007 0.3338 0.0029 0.5786 -0.0004 -0.6407 0.0295 -0.0476 -0.0454 -0.0122 -0.1108 95. (0.00123) RY*( 3) O 7 s( 67.52%)p 0.42( 28.59%)d 0.06( 3.89%) -0.0000 -0.0003 0.8217 -0.0058 0.0096 0.0040 0.0946 -0.0038 0.5261 0.1331 0.1014 0.0759 -0.0008 0.0712 96. (0.00069) RY*( 4) O 7 s( 4.64%)p17.35( 80.47%)d 3.21( 14.90%) -0.0000 -0.0051 0.2153 -0.0007 -0.7898 -0.0022 -0.1318 0.0022 -0.4044 0.3174 0.0948 0.0446 -0.1929 0.0065 97. (0.00016) RY*( 5) O 7 s( 0.12%)p15.97( 1.94%)d99.99( 97.93%) 0.0000 0.0011 0.0349 0.0029 -0.0127 -0.0013 -0.0545 0.0000 0.1277 0.2894 -0.8074 -0.2324 -0.1282 -0.4162 98. (0.00004) RY*( 6) O 7 s( 6.39%)p 1.33( 8.52%)d13.32( 85.09%) 99. (0.00005) RY*( 7) O 7 s( 0.04%)p99.99( 8.09%)d99.99( 91.87%) 100. (0.00001) RY*( 8) O 7 s( 0.04%)p15.74( 0.71%)d99.99( 99.25%) 101. (0.00002) RY*( 9) O 7 s( 0.04%)p22.01( 0.80%)d99.99( 99.16%) 102. (0.00200) RY*( 1) O 8 s( 0.69%)p99.99( 98.38%)d 1.33( 0.92%) 0.0000 0.0033 0.0832 -0.0058 -0.6855 0.0052 0.6792 0.0017 0.2292 -0.0151 -0.0125 0.0245 -0.0907 0.0050 103. (0.00064) RY*( 2) O 8 s( 0.69%)p99.99( 97.53%)d 2.58( 1.78%) -0.0000 -0.0001 0.0832 -0.0003 -0.0201 0.0030 -0.3409 -0.0107 0.9266 -0.0684 0.1115 -0.0255 0.0060 0.0041 104. (0.00045) RY*( 3) O 8 s( 97.05%)p 0.02( 2.14%)d 0.01( 0.81%) -0.0000 -0.0051 0.9851 -0.0149 0.1188 -0.0128 0.0283 -0.0041 -0.0779 -0.0745 -0.0278 -0.0056 0.0347 -0.0238 105. (0.00014) RY*( 4) O 8 s( 0.49%)p99.99( 94.66%)d 9.91( 4.85%) 0.0000 0.0164 0.0680 0.0134 -0.6914 0.0095 -0.6322 0.0046 -0.2620 -0.1945 -0.0551 -0.0353 -0.0764 0.0242 106. (0.00004) RY*( 5) O 8 s( 0.84%)p 5.25( 4.40%)d99.99( 94.76%) 107. (0.00000) RY*( 6) O 8 s( 0.02%)p75.94( 1.80%)d99.99( 98.18%) 108. (0.00000) RY*( 7) O 8 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 109. (0.00001) RY*( 8) O 8 s( 0.11%)p10.50( 1.20%)d99.99( 98.68%) 110. (0.00000) RY*( 9) O 8 s( 0.09%)p 0.55( 0.05%)d99.99( 99.86%) 111. (0.00447) RY*( 1) C 9 s( 2.81%)p33.25( 93.40%)d 1.35( 3.79%) -0.0000 0.0095 0.1673 0.0000 0.0123 -0.0142 -0.8656 -0.0116 -0.4293 -0.1013 -0.1221 0.0240 -0.0739 -0.0817 112. (0.00303) RY*( 2) C 9 s( 2.04%)p45.91( 93.83%)d 2.02( 4.12%) 0.0000 0.0022 0.1430 -0.0037 0.5789 0.0069 0.3932 -0.0141 -0.6695 0.0377 -0.1465 0.0654 0.0404 -0.1116 113. (0.00067) RY*( 3) C 9 s( 26.48%)p 2.57( 68.02%)d 0.21( 5.50%) 0.0000 0.0100 0.5145 -0.0315 0.6235 0.0132 -0.1916 -0.0044 0.5035 0.1340 0.0909 -0.0691 0.0968 0.1209 114. (0.00015) RY*( 4) C 9 s( 47.34%)p 0.61( 29.10%)d 0.50( 23.56%) -0.0000 -0.0105 0.6880 0.0103 -0.4936 0.0024 0.1616 0.0003 -0.1452 0.4369 -0.1682 -0.1114 -0.0026 0.0631 115. (0.00012) RY*( 5) C 9 s( 1.14%)p 7.12( 8.14%)d79.37( 90.72%) -0.0000 0.0002 0.1069 0.0012 0.0302 -0.0068 0.0768 -0.0072 0.2728 -0.1449 -0.5408 0.2933 -0.5590 -0.4418 116. (0.00006) RY*( 6) C 9 s( 14.15%)p 0.26( 3.72%)d 5.80( 82.13%) 117. (0.00001) RY*( 7) C 9 s( 0.34%)p 1.65( 0.56%)d99.99( 99.10%) 118. (0.00001) RY*( 8) C 9 s( 5.66%)p 0.52( 2.93%)d16.14( 91.41%) 119. (0.00001) RY*( 9) C 9 s( 0.01%)p32.98( 0.45%)d99.99( 99.54%) 120. (0.00218) RY*( 1) H 10 s( 99.01%)p 0.01( 0.99%) 0.0050 0.9950 -0.0561 -0.0066 -0.0819 121. (0.00020) RY*( 2) H 10 s( 0.05%)p99.99( 99.95%) 0.0023 0.0219 0.4485 0.8863 -0.1128 122. (0.00013) RY*( 3) H 10 s( 0.01%)p99.99( 99.99%) 0.0100 0.0033 0.7715 -0.4480 -0.4517 123. (0.00004) RY*( 4) H 10 s( 1.03%)p96.37( 98.97%) 124. (0.00152) RY*( 1) H 11 s( 97.76%)p 0.02( 2.24%) 0.0046 0.9887 -0.0784 -0.1274 -0.0055 125. (0.00021) RY*( 2) H 11 s( 0.44%)p99.99( 99.56%) 0.0001 0.0662 -0.0843 0.5293 0.8416 126. (0.00015) RY*( 3) H 11 s( 0.15%)p99.99( 99.85%) -0.0038 0.0389 -0.5641 0.6700 -0.4809 127. (0.00004) RY*( 4) H 11 s( 1.75%)p56.18( 98.25%) 128. (0.00155) RY*( 1) H 12 s( 98.09%)p 0.02( 1.91%) 0.0050 0.9904 -0.0742 0.1072 0.0457 129. (0.00019) RY*( 2) H 12 s( 0.05%)p99.99( 99.95%) 0.0026 0.0221 0.3756 0.4103 -0.8307 130. (0.00015) RY*( 3) H 12 s( 0.02%)p99.99( 99.98%) 0.0083 0.0132 0.8332 0.2423 0.4968 131. (0.00003) RY*( 4) H 12 s( 1.93%)p50.80( 98.07%) 132. (0.00447) RY*( 1) C 13 s( 2.81%)p33.24( 93.40%)d 1.35( 3.79%) 0.0000 0.0095 0.1674 -0.0000 -0.0124 0.0142 0.8655 -0.0116 -0.4294 -0.1013 0.1222 -0.0240 -0.0739 -0.0817 133. (0.00303) RY*( 2) C 13 s( 2.04%)p45.90( 93.83%)d 2.02( 4.12%) 0.0000 0.0022 0.1430 0.0037 -0.5789 -0.0069 -0.3933 -0.0141 -0.6695 0.0377 0.1465 -0.0654 0.0404 -0.1116 134. (0.00067) RY*( 3) C 13 s( 26.48%)p 2.57( 68.03%)d 0.21( 5.50%) 0.0000 0.0100 0.5145 0.0315 -0.6235 -0.0132 0.1916 -0.0044 0.5036 0.1340 -0.0909 0.0692 0.0968 0.1208 135. (0.00015) RY*( 4) C 13 s( 47.35%)p 0.61( 29.10%)d 0.50( 23.56%) -0.0000 -0.0105 0.6880 -0.0103 0.4936 -0.0024 -0.1617 0.0003 -0.1452 0.4369 0.1683 0.1114 -0.0027 0.0630 136. (0.00012) RY*( 5) C 13 s( 1.14%)p 7.15( 8.14%)d79.70( 90.72%) -0.0000 0.0002 0.1067 -0.0012 -0.0303 0.0068 -0.0768 -0.0072 0.2729 -0.1449 0.5409 -0.2934 -0.5589 -0.4419 137. (0.00006) RY*( 6) C 13 s( 14.16%)p 0.26( 3.72%)d 5.80( 82.12%) 138. (0.00001) RY*( 7) C 13 s( 0.34%)p 1.65( 0.56%)d99.99( 99.10%) 139. (0.00001) RY*( 8) C 13 s( 5.66%)p 0.52( 2.93%)d16.15( 91.41%) 140. (0.00001) RY*( 9) C 13 s( 0.01%)p32.77( 0.45%)d99.99( 99.54%) 141. (0.00218) RY*( 1) H 14 s( 99.01%)p 0.01( 0.99%) 0.0050 0.9950 0.0561 0.0066 -0.0819 142. (0.00020) RY*( 2) H 14 s( 0.05%)p99.99( 99.95%) 0.0023 0.0219 -0.4485 -0.8864 -0.1127 143. (0.00013) RY*( 3) H 14 s( 0.01%)p99.99( 99.99%) 0.0100 0.0033 -0.7715 0.4479 -0.4517 144. (0.00004) RY*( 4) H 14 s( 1.03%)p96.35( 98.97%) 145. (0.00152) RY*( 1) H 15 s( 97.76%)p 0.02( 2.24%) 0.0046 0.9887 0.0783 0.1274 -0.0055 146. (0.00021) RY*( 2) H 15 s( 0.44%)p99.99( 99.56%) 0.0001 0.0662 0.0843 -0.5292 0.8417 147. (0.00015) RY*( 3) H 15 s( 0.15%)p99.99( 99.85%) -0.0038 0.0389 0.5642 -0.6701 -0.4808 148. (0.00004) RY*( 4) H 15 s( 1.75%)p56.20( 98.25%) 149. (0.00155) RY*( 1) H 16 s( 98.09%)p 0.02( 1.91%) 0.0050 0.9904 0.0742 -0.1072 0.0457 150. (0.00019) RY*( 2) H 16 s( 0.05%)p99.99( 99.95%) 0.0026 0.0221 -0.3756 -0.4103 -0.8307 151. (0.00015) RY*( 3) H 16 s( 0.02%)p99.99( 99.98%) 0.0083 0.0132 -0.8332 -0.2423 0.4968 152. (0.00003) RY*( 4) H 16 s( 1.93%)p50.80( 98.07%) 153. (0.00312) RY*( 1) H 17 s( 99.39%)p 0.01( 0.61%) 0.0068 0.9969 0.0611 -0.0466 0.0134 154. (0.00019) RY*( 2) H 17 s( 0.25%)p99.99( 99.75%) 0.0060 0.0499 -0.0869 0.9882 0.1156 155. (0.00009) RY*( 3) H 17 s( 0.38%)p99.99( 99.62%) 156. (0.00003) RY*( 4) H 17 s( 0.09%)p99.99( 99.91%) 157. (0.00311) RY*( 1) H 18 s( 99.39%)p 0.01( 0.61%) 0.0068 0.9969 -0.0611 0.0466 0.0134 158. (0.00019) RY*( 2) H 18 s( 0.25%)p99.99( 99.75%) 0.0060 0.0499 0.0868 -0.9882 0.1157 159. (0.00009) RY*( 3) H 18 s( 0.38%)p99.99( 99.62%) 160. (0.00003) RY*( 4) H 18 s( 0.09%)p99.99( 99.91%) 161. (0.08535) BD*( 1) C 1 - C 4 ( 52.39%) 0.7238* C 1 s( 38.76%)p 1.58( 61.18%)d 0.00( 0.07%) 0.0001 0.6215 -0.0366 -0.1309 -0.0143 0.7314 -0.0197 0.2431 -0.0063 -0.0001 -0.0007 0.0133 -0.0213 -0.0055 ( 47.61%) -0.6900* C 4 s( 26.97%)p 2.71( 72.96%)d 0.00( 0.07%) 0.0001 0.5193 -0.0075 0.1492 -0.0186 -0.7863 -0.0057 -0.2977 0.0054 -0.0106 -0.0041 0.0128 -0.0178 -0.0081 162. (0.10015) BD*( 1) C 1 - O 7 ( 70.10%) 0.8372* C 1 s( 27.36%)p 2.64( 72.31%)d 0.01( 0.33%) 0.0001 -0.5229 -0.0101 -0.7975 -0.0197 0.2876 0.0450 0.0399 0.0184 0.0236 0.0019 0.0036 -0.0458 0.0254 ( 29.90%) -0.5468* O 7 s( 33.05%)p 2.02( 66.87%)d 0.00( 0.07%) 0.0001 -0.5749 -0.0033 0.7846 0.0099 -0.2280 0.0089 -0.0315 0.0058 0.0201 0.0060 -0.0033 -0.0118 0.0125 163. (0.01779) BD*( 1) C 1 - O 8 ( 66.71%) 0.8167* C 1 s( 33.41%)p 1.99( 66.41%)d 0.01( 0.17%) -0.0003 0.5757 0.0522 -0.5720 -0.0269 -0.4895 -0.0516 -0.3061 -0.0157 0.0333 0.0180 0.0143 0.0036 -0.0100 ( 33.29%) -0.5770* O 8 s( 43.50%)p 1.30( 56.41%)d 0.00( 0.09%) 0.0000 0.6593 0.0186 0.5607 0.0155 0.4868 0.0108 0.1112 0.0037 0.0256 0.0078 0.0057 0.0040 -0.0118 164. (0.19301) BD*( 2) C 1 - O 8 ( 68.10%) 0.8253* C 1 s( 0.27%)p99.99( 99.19%)d 2.03( 0.54%) -0.0000 0.0515 0.0033 -0.1217 -0.0049 -0.3699 0.0068 0.9162 -0.0297 0.0248 -0.0499 -0.0343 -0.0082 -0.0323 ( 31.90%) -0.5648* O 8 s( 0.36%)p99.99( 99.48%)d 0.45( 0.16%) 0.0000 0.0596 0.0012 -0.0292 0.0016 -0.2666 -0.0019 0.9606 0.0077 -0.0088 0.0275 0.0214 0.0060 0.0169 165. (0.08535) BD*( 1) C 2 - C 3 ( 47.61%) 0.6900* C 2 s( 26.97%)p 2.71( 72.96%)d 0.00( 0.07%) -0.0001 -0.5193 0.0075 0.1492 -0.0186 -0.7863 -0.0057 0.2978 -0.0054 0.0106 -0.0041 0.0128 0.0178 0.0081 ( 52.39%) -0.7238* C 3 s( 38.76%)p 1.58( 61.18%)d 0.00( 0.07%) -0.0001 -0.6215 0.0366 -0.1309 -0.0143 0.7314 -0.0197 -0.2431 0.0063 0.0001 -0.0007 0.0133 0.0213 0.0055 166. (0.04346) BD*( 1) C 2 - O 7 ( 69.03%) 0.8308* C 2 s( 19.04%)p 4.24( 80.65%)d 0.02( 0.31%) -0.0002 0.4356 0.0246 -0.6426 0.0003 -0.5327 -0.0411 -0.3286 -0.0123 0.0387 0.0280 0.0178 0.0139 -0.0170 ( 30.97%) -0.5565* O 7 s( 29.59%)p 2.38( 70.34%)d 0.00( 0.07%) -0.0001 0.5440 0.0004 0.5635 0.0078 0.5223 -0.0102 0.3360 -0.0007 0.0145 0.0079 0.0172 -0.0105 -0.0069 167. (0.01105) BD*( 1) C 2 - C 13 ( 47.73%) 0.6908* C 2 s( 30.69%)p 2.26( 69.27%)d 0.00( 0.04%) 0.0001 -0.5537 -0.0177 -0.7419 0.0166 0.3069 0.0104 0.2183 -0.0099 0.0107 0.0098 -0.0023 -0.0096 0.0070 ( 52.27%) -0.7230* C 13 s( 28.41%)p 2.52( 71.54%)d 0.00( 0.05%) -0.0005 -0.5326 -0.0197 0.7611 0.0155 -0.3020 0.0065 -0.2110 -0.0106 0.0121 0.0092 -0.0035 -0.0128 0.0088 168. (0.02976) BD*( 1) C 2 - H 18 ( 38.08%) 0.6171* C 2 s( 23.33%)p 3.28( 76.63%)d 0.00( 0.04%) 0.0002 -0.4827 0.0198 0.1086 -0.0142 0.0107 0.0147 -0.8683 0.0018 0.0017 0.0085 -0.0041 0.0010 -0.0175 ( 61.92%) -0.7869* H 18 s( 99.89%)p 0.00( 0.11%) -0.9994 0.0064 -0.0014 -0.0020 0.0332 169. (0.10016) BD*( 1) C 3 - O 5 ( 70.10%) 0.8373* C 3 s( 27.36%)p 2.64( 72.31%)d 0.01( 0.33%) -0.0001 0.5229 0.0101 -0.7975 -0.0197 0.2876 0.0450 -0.0399 -0.0184 -0.0236 0.0019 0.0036 0.0458 -0.0254 ( 29.90%) -0.5468* O 5 s( 33.05%)p 2.02( 66.87%)d 0.00( 0.07%) -0.0001 0.5749 0.0033 0.7845 0.0099 -0.2281 0.0089 0.0313 -0.0058 -0.0201 0.0060 -0.0033 0.0118 -0.0125 170. (0.01779) BD*( 1) C 3 - O 6 ( 66.71%) 0.8167* C 3 s( 33.41%)p 1.99( 66.41%)d 0.01( 0.17%) -0.0003 0.5757 0.0522 0.5720 0.0269 0.4896 0.0516 -0.3060 -0.0157 0.0333 -0.0180 -0.0143 0.0036 -0.0100 ( 33.29%) -0.5770* O 6 s( 43.50%)p 1.30( 56.41%)d 0.00( 0.09%) 0.0000 0.6593 0.0186 -0.5607 -0.0155 -0.4869 -0.0108 0.1109 0.0037 0.0256 -0.0078 -0.0057 0.0040 -0.0118 171. (0.19301) BD*( 2) C 3 - O 6 ( 68.10%) 0.8253* C 3 s( 0.27%)p99.99( 99.20%)d 2.03( 0.54%) -0.0000 0.0514 0.0033 0.1216 0.0050 0.3698 -0.0068 0.9162 -0.0297 0.0247 0.0499 0.0344 -0.0082 -0.0323 ( 31.90%) -0.5648* O 6 s( 0.36%)p99.99( 99.48%)d 0.45( 0.16%) 0.0000 0.0597 0.0012 0.0290 -0.0017 0.2664 0.0019 0.9607 0.0077 -0.0088 -0.0275 -0.0215 0.0060 0.0169 172. (0.04346) BD*( 1) C 4 - O 5 ( 69.03%) 0.8308* C 4 s( 19.04%)p 4.24( 80.65%)d 0.02( 0.31%) 0.0002 -0.4356 -0.0246 -0.6426 0.0002 -0.5326 -0.0411 0.3287 0.0123 -0.0387 0.0280 0.0178 -0.0140 0.0170 ( 30.97%) -0.5565* O 5 s( 29.59%)p 2.38( 70.34%)d 0.00( 0.07%) 0.0001 -0.5440 -0.0004 0.5635 0.0078 0.5223 -0.0102 -0.3360 0.0007 -0.0145 0.0079 0.0172 0.0105 0.0069 173. (0.01105) BD*( 1) C 4 - C 9 ( 47.73%) 0.6908* C 4 s( 30.69%)p 2.26( 69.27%)d 0.00( 0.04%) 0.0001 -0.5537 -0.0177 0.7419 -0.0166 -0.3069 -0.0104 0.2183 -0.0099 0.0107 -0.0098 0.0023 -0.0096 0.0070 ( 52.27%) -0.7230* C 9 s( 28.41%)p 2.52( 71.54%)d 0.00( 0.05%) -0.0005 -0.5326 -0.0197 -0.7611 -0.0155 0.3020 -0.0065 -0.2110 -0.0106 0.0121 -0.0092 0.0035 -0.0128 0.0088 174. (0.02976) BD*( 1) C 4 - H 17 ( 38.08%) 0.6171* C 4 s( 23.33%)p 3.28( 76.63%)d 0.00( 0.04%) 0.0002 -0.4826 0.0198 -0.1086 0.0142 -0.0108 -0.0147 -0.8683 0.0019 0.0017 -0.0086 0.0041 0.0010 -0.0175 ( 61.92%) -0.7869* H 17 s( 99.89%)p 0.00( 0.11%) -0.9994 0.0064 0.0014 0.0020 0.0332 175. (0.00748) BD*( 1) C 9 - H 10 ( 37.92%) 0.6158* C 9 s( 23.86%)p 3.19( 76.11%)d 0.00( 0.03%) 0.0000 0.4884 -0.0068 -0.0931 -0.0187 0.0197 0.0103 -0.8669 0.0064 0.0002 0.0002 0.0007 0.0004 0.0161 ( 62.08%) -0.7879* H 10 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0022 0.0045 -0.0010 0.0309 176. (0.00423) BD*( 1) C 9 - H 11 ( 37.70%) 0.6140* C 9 s( 23.83%)p 3.19( 76.14%)d 0.00( 0.03%) -0.0000 -0.4882 0.0053 0.6320 0.0123 0.5016 -0.0126 -0.3317 0.0095 -0.0111 0.0079 0.0086 0.0011 0.0032 ( 62.30%) -0.7893* H 11 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0004 -0.0237 -0.0189 0.0096 177. (0.00601) BD*( 1) C 9 - H 12 ( 38.07%) 0.6170* C 9 s( 23.91%)p 3.18( 76.06%)d 0.00( 0.03%) -0.0000 -0.4890 0.0034 0.1046 0.0143 -0.8100 0.0056 -0.3053 0.0110 -0.0004 0.0008 -0.0110 0.0116 0.0043 ( 61.93%) -0.7870* H 12 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0012 -0.0043 0.0293 0.0095 178. (0.00747) BD*( 1) C 13 - H 14 ( 37.92%) 0.6158* C 13 s( 23.86%)p 3.19( 76.11%)d 0.00( 0.03%) 0.0000 0.4884 -0.0068 0.0930 0.0187 -0.0198 -0.0103 -0.8669 0.0064 0.0002 -0.0002 -0.0007 0.0004 0.0161 ( 62.08%) -0.7879* H 14 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0022 -0.0045 0.0010 0.0309 179. (0.00423) BD*( 1) C 13 - H 15 ( 37.70%) 0.6140* C 13 s( 23.83%)p 3.19( 76.14%)d 0.00( 0.03%) -0.0000 -0.4882 0.0053 -0.6320 -0.0123 -0.5016 0.0126 -0.3317 0.0095 -0.0111 -0.0079 -0.0086 0.0011 0.0032 ( 62.30%) -0.7893* H 15 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0004 0.0237 0.0189 0.0096 180. (0.00601) BD*( 1) C 13 - H 16 ( 38.07%) 0.6170* C 13 s( 23.91%)p 3.18( 76.06%)d 0.00( 0.03%) 0.0000 0.4890 -0.0034 0.1046 0.0143 -0.8100 0.0056 0.3053 -0.0110 0.0004 0.0008 -0.0110 -0.0116 -0.0043 ( 61.93%) -0.7870* H 16 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0012 -0.0043 0.0293 -0.0095 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 4 71.2 98.8 71.9 101.5 2.7 110.0 279.4 1.3 2. BD ( 1) C 1 - O 7 92.3 343.2 93.8 337.9 5.6 88.2 164.6 1.5 3. BD ( 1) C 1 - O 8 105.4 220.1 111.7 222.1 6.6 81.4 40.8 6.9 4. BD ( 2) C 1 - O 8 105.4 220.1 23.5 250.8 85.0 15.6 264.1 86.0 5. BD ( 1) C 2 - C 3 108.9 98.8 110.0 99.4 1.3 71.9 281.5 2.7 6. BD ( 1) C 2 - O 7 112.3 221.7 -- -- -- 66.4 41.9 1.3 7. BD ( 1) C 2 - C 13 104.5 338.4 104.7 336.4 2.0 -- -- -- 8. BD ( 1) C 2 - H 18 5.7 174.3 6.4 195.0 2.3 -- -- -- 9. BD ( 1) C 3 - O 5 92.3 163.2 93.8 157.9 5.5 88.2 344.6 1.5 10. BD ( 1) C 3 - O 6 105.4 40.2 111.7 42.1 6.6 81.4 220.8 6.9 11. BD ( 2) C 3 - O 6 105.4 40.2 23.4 70.8 85.0 15.6 84.2 86.0 12. BD ( 1) C 4 - O 5 112.4 41.7 -- -- -- 66.4 221.9 1.3 13. BD ( 1) C 4 - C 9 104.5 158.4 104.7 156.4 2.0 -- -- -- 14. BD ( 1) C 4 - H 17 5.7 354.4 6.4 15.1 2.3 -- -- -- 15. BD ( 1) C 9 - H 10 174.2 171.9 172.3 165.0 2.0 -- -- -- 16. BD ( 1) C 9 - H 11 67.6 219.6 68.3 217.2 2.3 -- -- -- 17. BD ( 1) C 9 - H 12 69.2 96.6 70.1 98.4 1.9 -- -- -- 18. BD ( 1) C 13 - H 14 174.2 351.8 172.3 344.9 2.0 -- -- -- 19. BD ( 1) C 13 - H 15 67.6 39.6 68.3 37.2 2.3 -- -- -- 20. BD ( 1) C 13 - H 16 69.2 276.6 70.1 278.4 1.9 -- -- -- 31. LP ( 1) O 5 -- -- 110.5 108.0 -- -- -- -- 32. LP ( 2) O 5 -- -- 154.3 255.2 -- -- -- -- 33. LP ( 1) O 6 -- -- 105.7 41.8 -- -- -- -- 34. LP ( 2) O 6 -- -- 79.8 313.3 -- -- -- -- 35. LP ( 1) O 7 -- -- 110.5 288.0 -- -- -- -- 36. LP ( 2) O 7 -- -- 154.3 75.3 -- -- -- -- 37. LP ( 1) O 8 -- -- 105.7 221.8 -- -- -- -- 38. LP ( 2) O 8 -- -- 79.8 133.3 -- -- -- -- 162. BD*( 1) C 1 - O 7 92.3 343.2 93.8 337.9 5.6 88.2 164.6 1.5 164. BD*( 2) C 1 - O 8 105.4 220.1 23.5 250.8 85.0 15.6 264.1 86.0 169. BD*( 1) C 3 - O 5 92.3 163.2 93.8 157.9 5.5 88.2 344.6 1.5 171. BD*( 2) C 3 - O 6 105.4 40.2 23.4 70.8 85.0 15.6 84.2 86.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 4 / 49. RY*( 2) C 2 0.66 1.71 0.030 1. BD ( 1) C 1 - C 4 / 76. RY*( 2) O 5 0.65 2.19 0.034 1. BD ( 1) C 1 - C 4 / 93. RY*( 1) O 7 0.54 2.10 0.030 1. BD ( 1) C 1 - C 4 /102. RY*( 1) O 8 1.33 2.05 0.047 1. BD ( 1) C 1 - C 4 /111. RY*( 1) C 9 1.31 1.55 0.040 1. BD ( 1) C 1 - C 4 /163. BD*( 1) C 1 - O 8 1.12 1.47 0.036 1. BD ( 1) C 1 - C 4 /166. BD*( 1) C 2 - O 7 0.67 1.10 0.024 1. BD ( 1) C 1 - C 4 /173. BD*( 1) C 4 - C 9 1.03 1.25 0.032 1. BD ( 1) C 1 - C 4 /177. BD*( 1) C 9 - H 12 2.31 1.31 0.049 2. BD ( 1) C 1 - O 7 / 49. RY*( 2) C 2 1.32 1.98 0.046 2. BD ( 1) C 1 - O 7 /133. RY*( 2) C 13 0.58 1.76 0.029 2. BD ( 1) C 1 - O 7 /167. BD*( 1) C 2 - C 13 1.19 1.51 0.038 2. BD ( 1) C 1 - O 7 /173. BD*( 1) C 4 - C 9 1.11 1.51 0.037 3. BD ( 1) C 1 - O 8 / 39. RY*( 1) C 1 1.65 1.82 0.049 3. BD ( 1) C 1 - O 8 /161. BD*( 1) C 1 - C 4 1.12 1.64 0.039 3. BD ( 1) C 1 - O 8 /166. BD*( 1) C 2 - O 7 2.22 1.53 0.053 3. BD ( 1) C 1 - O 8 /172. BD*( 1) C 4 - O 5 0.55 1.53 0.026 4. BD ( 2) C 1 - O 8 /172. BD*( 1) C 4 - O 5 2.44 0.81 0.040 4. BD ( 2) C 1 - O 8 /174. BD*( 1) C 4 - H 17 1.77 0.99 0.037 5. BD ( 1) C 2 - C 3 / 67. RY*( 2) C 4 0.66 1.71 0.030 5. BD ( 1) C 2 - C 3 / 75. RY*( 1) O 5 0.54 2.10 0.030 5. BD ( 1) C 2 - C 3 / 84. RY*( 1) O 6 1.33 2.05 0.047 5. BD ( 1) C 2 - C 3 / 94. RY*( 2) O 7 0.65 2.19 0.034 5. BD ( 1) C 2 - C 3 /132. RY*( 1) C 13 1.31 1.55 0.040 5. BD ( 1) C 2 - C 3 /167. BD*( 1) C 2 - C 13 1.03 1.25 0.032 5. BD ( 1) C 2 - C 3 /170. BD*( 1) C 3 - O 6 1.12 1.47 0.036 5. BD ( 1) C 2 - C 3 /172. BD*( 1) C 4 - O 5 0.67 1.10 0.024 5. BD ( 1) C 2 - C 3 /180. BD*( 1) C 13 - H 16 2.31 1.31 0.049 6. BD ( 1) C 2 - O 7 / 40. RY*( 2) C 1 0.90 2.35 0.041 6. BD ( 1) C 2 - O 7 / 44. RY*( 6) C 1 1.11 2.18 0.044 6. BD ( 1) C 2 - O 7 /163. BD*( 1) C 1 - O 8 3.96 1.64 0.072 6. BD ( 1) C 2 - O 7 /170. BD*( 1) C 3 - O 6 1.52 1.64 0.045 6. BD ( 1) C 2 - O 7 /171. BD*( 2) C 3 - O 6 1.11 1.02 0.031 6. BD ( 1) C 2 - O 7 /179. BD*( 1) C 13 - H 15 1.60 1.48 0.044 7. BD ( 1) C 2 - C 13 / 57. RY*( 1) C 3 1.61 1.36 0.042 7. BD ( 1) C 2 - C 13 / 93. RY*( 1) O 7 1.27 2.07 0.046 7. BD ( 1) C 2 - C 13 /162. BD*( 1) C 1 - O 7 2.98 1.18 0.054 7. BD ( 1) C 2 - C 13 /165. BD*( 1) C 2 - C 3 1.30 1.18 0.036 7. BD ( 1) C 2 - C 13 /168. BD*( 1) C 2 - H 18 0.87 1.24 0.029 7. BD ( 1) C 2 - C 13 /169. BD*( 1) C 3 - O 5 3.55 1.18 0.059 8. BD ( 1) C 2 - H 18 /133. RY*( 2) C 13 0.76 1.34 0.029 8. BD ( 1) C 2 - H 18 /162. BD*( 1) C 1 - O 7 0.52 1.06 0.021 8. BD ( 1) C 2 - H 18 /166. BD*( 1) C 2 - O 7 0.58 0.95 0.021 8. BD ( 1) C 2 - H 18 /170. BD*( 1) C 3 - O 6 1.58 1.32 0.041 8. BD ( 1) C 2 - H 18 /171. BD*( 2) C 3 - O 6 6.56 0.70 0.063 8. BD ( 1) C 2 - H 18 /178. BD*( 1) C 13 - H 14 3.80 1.16 0.060 9. BD ( 1) C 3 - O 5 / 67. RY*( 2) C 4 1.32 1.98 0.046 9. BD ( 1) C 3 - O 5 /112. RY*( 2) C 9 0.58 1.76 0.029 9. BD ( 1) C 3 - O 5 /167. BD*( 1) C 2 - C 13 1.11 1.51 0.037 9. BD ( 1) C 3 - O 5 /173. BD*( 1) C 4 - C 9 1.19 1.51 0.038 10. BD ( 1) C 3 - O 6 / 57. RY*( 1) C 3 1.65 1.82 0.049 10. BD ( 1) C 3 - O 6 /165. BD*( 1) C 2 - C 3 1.12 1.64 0.039 10. BD ( 1) C 3 - O 6 /166. BD*( 1) C 2 - O 7 0.55 1.53 0.026 10. BD ( 1) C 3 - O 6 /172. BD*( 1) C 4 - O 5 2.22 1.53 0.053 11. BD ( 2) C 3 - O 6 /166. BD*( 1) C 2 - O 7 2.44 0.81 0.040 11. BD ( 2) C 3 - O 6 /168. BD*( 1) C 2 - H 18 1.77 0.99 0.037 12. BD ( 1) C 4 - O 5 / 58. RY*( 2) C 3 0.90 2.35 0.041 12. BD ( 1) C 4 - O 5 / 62. RY*( 6) C 3 1.11 2.18 0.044 12. BD ( 1) C 4 - O 5 /163. BD*( 1) C 1 - O 8 1.52 1.64 0.045 12. BD ( 1) C 4 - O 5 /164. BD*( 2) C 1 - O 8 1.11 1.02 0.031 12. BD ( 1) C 4 - O 5 /170. BD*( 1) C 3 - O 6 3.96 1.64 0.072 12. BD ( 1) C 4 - O 5 /176. BD*( 1) C 9 - H 11 1.60 1.48 0.044 13. BD ( 1) C 4 - C 9 / 39. RY*( 1) C 1 1.61 1.36 0.042 13. BD ( 1) C 4 - C 9 / 75. RY*( 1) O 5 1.27 2.07 0.046 13. BD ( 1) C 4 - C 9 /161. BD*( 1) C 1 - C 4 1.30 1.18 0.036 13. BD ( 1) C 4 - C 9 /162. BD*( 1) C 1 - O 7 3.55 1.18 0.059 13. BD ( 1) C 4 - C 9 /169. BD*( 1) C 3 - O 5 2.98 1.18 0.054 13. BD ( 1) C 4 - C 9 /174. BD*( 1) C 4 - H 17 0.87 1.24 0.029 14. BD ( 1) C 4 - H 17 /112. RY*( 2) C 9 0.76 1.34 0.029 14. BD ( 1) C 4 - H 17 /163. BD*( 1) C 1 - O 8 1.58 1.32 0.041 14. BD ( 1) C 4 - H 17 /164. BD*( 2) C 1 - O 8 6.55 0.70 0.063 14. BD ( 1) C 4 - H 17 /169. BD*( 1) C 3 - O 5 0.52 1.06 0.021 14. BD ( 1) C 4 - H 17 /172. BD*( 1) C 4 - O 5 0.58 0.95 0.021 14. BD ( 1) C 4 - H 17 /175. BD*( 1) C 9 - H 10 3.80 1.16 0.060 15. BD ( 1) C 9 - H 10 /172. BD*( 1) C 4 - O 5 0.72 0.91 0.023 15. BD ( 1) C 9 - H 10 /174. BD*( 1) C 4 - H 17 4.44 1.09 0.062 16. BD ( 1) C 9 - H 11 /172. BD*( 1) C 4 - O 5 7.01 0.92 0.072 17. BD ( 1) C 9 - H 12 /161. BD*( 1) C 1 - C 4 4.79 1.03 0.064 17. BD ( 1) C 9 - H 12 /172. BD*( 1) C 4 - O 5 0.82 0.92 0.025 18. BD ( 1) C 13 - H 14 /166. BD*( 1) C 2 - O 7 0.72 0.91 0.023 18. BD ( 1) C 13 - H 14 /168. BD*( 1) C 2 - H 18 4.44 1.09 0.062 19. BD ( 1) C 13 - H 15 /166. BD*( 1) C 2 - O 7 7.01 0.92 0.072 20. BD ( 1) C 13 - H 16 /165. BD*( 1) C 2 - C 3 4.79 1.03 0.064 20. BD ( 1) C 13 - H 16 /166. BD*( 1) C 2 - O 7 0.82 0.92 0.025 21. CR ( 1) C 1 / 67. RY*( 2) C 4 0.60 11.27 0.073 21. CR ( 1) C 1 /166. BD*( 1) C 2 - O 7 1.52 10.65 0.115 22. CR ( 1) C 2 / 58. RY*( 2) C 3 0.81 11.68 0.087 22. CR ( 1) C 2 /134. RY*( 3) C 13 1.21 11.11 0.103 22. CR ( 1) C 2 /162. BD*( 1) C 1 - O 7 1.08 10.72 0.098 22. CR ( 1) C 2 /166. BD*( 1) C 2 - O 7 1.07 10.60 0.096 23. CR ( 1) C 3 / 49. RY*( 2) C 2 0.60 11.27 0.073 23. CR ( 1) C 3 /172. BD*( 1) C 4 - O 5 1.52 10.65 0.115 24. CR ( 1) C 4 / 40. RY*( 2) C 1 0.81 11.68 0.087 24. CR ( 1) C 4 /113. RY*( 3) C 9 1.21 11.11 0.103 24. CR ( 1) C 4 /169. BD*( 1) C 3 - O 5 1.08 10.72 0.098 24. CR ( 1) C 4 /172. BD*( 1) C 4 - O 5 1.07 10.60 0.096 25. CR ( 1) O 5 / 58. RY*( 2) C 3 1.82 20.52 0.173 25. CR ( 1) O 5 / 66. RY*( 1) C 4 1.39 20.08 0.150 26. CR ( 1) O 6 / 57. RY*( 1) C 3 6.65 19.62 0.324 26. CR ( 1) O 6 /165. BD*( 1) C 2 - C 3 0.70 19.44 0.106 27. CR ( 1) O 7 / 40. RY*( 2) C 1 1.82 20.52 0.173 27. CR ( 1) O 7 / 48. RY*( 1) C 2 1.39 20.08 0.150 28. CR ( 1) O 8 / 39. RY*( 1) C 1 6.65 19.62 0.324 28. CR ( 1) O 8 /161. BD*( 1) C 1 - C 4 0.70 19.44 0.106 29. CR ( 1) C 9 / 67. RY*( 2) C 4 0.57 11.13 0.071 29. CR ( 1) C 9 / 68. RY*( 3) C 4 0.52 11.66 0.069 29. CR ( 1) C 9 /124. RY*( 1) H 11 0.50 10.72 0.066 30. CR ( 1) C 13 / 49. RY*( 2) C 2 0.57 11.13 0.071 30. CR ( 1) C 13 / 50. RY*( 3) C 2 0.52 11.66 0.069 30. CR ( 1) C 13 /145. RY*( 1) H 15 0.50 10.72 0.066 31. LP ( 1) O 5 / 58. RY*( 2) C 3 2.21 2.06 0.061 31. LP ( 1) O 5 / 60. RY*( 4) C 3 0.62 2.02 0.032 31. LP ( 1) O 5 / 61. RY*( 5) C 3 1.23 1.69 0.041 31. LP ( 1) O 5 / 66. RY*( 1) C 4 3.01 1.62 0.063 31. LP ( 1) O 5 /161. BD*( 1) C 1 - C 4 2.78 1.09 0.050 31. LP ( 1) O 5 /165. BD*( 1) C 2 - C 3 7.26 1.09 0.080 31. LP ( 1) O 5 /170. BD*( 1) C 3 - O 6 2.50 1.36 0.052 31. LP ( 1) O 5 /173. BD*( 1) C 4 - C 9 1.33 1.13 0.035 31. LP ( 1) O 5 /174. BD*( 1) C 4 - H 17 0.59 1.16 0.023 31. LP ( 1) O 5 /176. BD*( 1) C 9 - H 11 0.74 1.19 0.027 32. LP ( 2) O 5 / 59. RY*( 3) C 3 3.36 1.96 0.076 32. LP ( 2) O 5 / 64. RY*( 8) C 3 0.57 1.74 0.030 32. LP ( 2) O 5 / 68. RY*( 3) C 4 0.58 1.88 0.031 32. LP ( 2) O 5 /161. BD*( 1) C 1 - C 4 4.46 0.85 0.057 32. LP ( 2) O 5 /171. BD*( 2) C 3 - O 6 61.26 0.49 0.156 32. LP ( 2) O 5 /174. BD*( 1) C 4 - H 17 7.35 0.92 0.076 33. LP ( 1) O 6 / 57. RY*( 1) C 3 18.16 1.39 0.142 33. LP ( 1) O 6 /165. BD*( 1) C 2 - C 3 3.08 1.21 0.055 33. LP ( 1) O 6 /169. BD*( 1) C 3 - O 5 1.13 1.22 0.034 34. LP ( 2) O 6 / 58. RY*( 2) C 3 4.16 1.74 0.079 34. LP ( 2) O 6 / 60. RY*( 4) C 3 2.06 1.70 0.055 34. LP ( 2) O 6 / 91. RY*( 8) O 6 0.70 3.39 0.045 34. LP ( 2) O 6 /165. BD*( 1) C 2 - C 3 25.02 0.78 0.127 34. LP ( 2) O 6 /166. BD*( 1) C 2 - O 7 0.72 0.67 0.020 34. LP ( 2) O 6 /169. BD*( 1) C 3 - O 5 42.12 0.78 0.165 34. LP ( 2) O 6 /172. BD*( 1) C 4 - O 5 0.67 0.67 0.019 35. LP ( 1) O 7 / 40. RY*( 2) C 1 2.21 2.06 0.061 35. LP ( 1) O 7 / 42. RY*( 4) C 1 0.62 2.02 0.032 35. LP ( 1) O 7 / 43. RY*( 5) C 1 1.23 1.69 0.041 35. LP ( 1) O 7 / 48. RY*( 1) C 2 3.01 1.62 0.063 35. LP ( 1) O 7 /161. BD*( 1) C 1 - C 4 7.26 1.09 0.080 35. LP ( 1) O 7 /163. BD*( 1) C 1 - O 8 2.50 1.36 0.052 35. LP ( 1) O 7 /165. BD*( 1) C 2 - C 3 2.78 1.09 0.050 35. LP ( 1) O 7 /167. BD*( 1) C 2 - C 13 1.33 1.13 0.035 35. LP ( 1) O 7 /168. BD*( 1) C 2 - H 18 0.59 1.16 0.023 35. LP ( 1) O 7 /179. BD*( 1) C 13 - H 15 0.74 1.19 0.027 36. LP ( 2) O 7 / 41. RY*( 3) C 1 3.36 1.96 0.076 36. LP ( 2) O 7 / 46. RY*( 8) C 1 0.57 1.74 0.030 36. LP ( 2) O 7 / 50. RY*( 3) C 2 0.58 1.88 0.031 36. LP ( 2) O 7 /164. BD*( 2) C 1 - O 8 61.27 0.49 0.156 36. LP ( 2) O 7 /165. BD*( 1) C 2 - C 3 4.46 0.85 0.057 36. LP ( 2) O 7 /168. BD*( 1) C 2 - H 18 7.34 0.92 0.076 37. LP ( 1) O 8 / 39. RY*( 1) C 1 18.16 1.39 0.142 37. LP ( 1) O 8 /161. BD*( 1) C 1 - C 4 3.08 1.21 0.055 37. LP ( 1) O 8 /162. BD*( 1) C 1 - O 7 1.13 1.22 0.034 38. LP ( 2) O 8 / 40. RY*( 2) C 1 4.16 1.74 0.079 38. LP ( 2) O 8 / 42. RY*( 4) C 1 2.06 1.70 0.055 38. LP ( 2) O 8 /109. RY*( 8) O 8 0.70 3.39 0.045 38. LP ( 2) O 8 /161. BD*( 1) C 1 - C 4 25.02 0.78 0.127 38. LP ( 2) O 8 /162. BD*( 1) C 1 - O 7 42.11 0.78 0.165 38. LP ( 2) O 8 /166. BD*( 1) C 2 - O 7 0.67 0.67 0.019 38. LP ( 2) O 8 /172. BD*( 1) C 4 - O 5 0.72 0.67 0.020 162. BD*( 1) C 1 - O 7 / 40. RY*( 2) C 1 1.74 0.96 0.154 162. BD*( 1) C 1 - O 7 / 42. RY*( 4) C 1 0.72 0.92 0.101 162. BD*( 1) C 1 - O 7 / 45. RY*( 7) C 1 0.73 1.00 0.107 162. BD*( 1) C 1 - O 7 /167. BD*( 1) C 2 - C 13 1.06 0.04 0.023 162. BD*( 1) C 1 - O 7 /173. BD*( 1) C 4 - C 9 3.58 0.04 0.043 164. BD*( 2) C 1 - O 8 / 41. RY*( 3) C 1 1.59 1.46 0.136 164. BD*( 2) C 1 - O 8 / 46. RY*( 8) C 1 0.72 1.25 0.086 164. BD*( 2) C 1 - O 8 /103. RY*( 2) O 8 1.42 1.11 0.114 164. BD*( 2) C 1 - O 8 /163. BD*( 1) C 1 - O 8 0.72 0.62 0.058 164. BD*( 2) C 1 - O 8 /172. BD*( 1) C 4 - O 5 1.77 0.25 0.054 164. BD*( 2) C 1 - O 8 /174. BD*( 1) C 4 - H 17 0.96 0.42 0.054 169. BD*( 1) C 3 - O 5 / 58. RY*( 2) C 3 1.74 0.96 0.154 169. BD*( 1) C 3 - O 5 / 60. RY*( 4) C 3 0.72 0.92 0.101 169. BD*( 1) C 3 - O 5 / 63. RY*( 7) C 3 0.73 1.00 0.107 169. BD*( 1) C 3 - O 5 /167. BD*( 1) C 2 - C 13 3.58 0.04 0.043 169. BD*( 1) C 3 - O 5 /173. BD*( 1) C 4 - C 9 1.06 0.04 0.023 171. BD*( 2) C 3 - O 6 / 59. RY*( 3) C 3 1.59 1.46 0.136 171. BD*( 2) C 3 - O 6 / 64. RY*( 8) C 3 0.72 1.25 0.086 171. BD*( 2) C 3 - O 6 / 85. RY*( 2) O 6 1.42 1.11 0.114 171. BD*( 2) C 3 - O 6 /166. BD*( 1) C 2 - O 7 1.76 0.25 0.054 171. BD*( 2) C 3 - O 6 /168. BD*( 1) C 2 - H 18 0.96 0.42 0.054 171. BD*( 2) C 3 - O 6 /170. BD*( 1) C 3 - O 6 0.72 0.62 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H8O4) 1. BD ( 1) C 1 - C 4 1.98412 -0.77565 177(v),102(v),111(v),163(g) 173(g),166(v),49(r),76(v) 93(v) 2. BD ( 1) C 1 - O 7 1.99187 -1.04101 49(v),167(v),173(v),133(r) 3. BD ( 1) C 1 - O 8 1.99452 -1.20942 166(v),39(g),161(g),172(v) 4. BD ( 2) C 1 - O 8 1.98896 -0.49223 172(v),174(v),164(g) 5. BD ( 1) C 2 - C 3 1.98412 -0.77565 180(v),84(v),132(v),170(g) 167(g),172(v),67(r),94(v) 75(v) 6. BD ( 1) C 2 - O 7 1.98205 -0.94582 163(v),179(v),170(v),171(v) 44(v),40(v) 7. BD ( 1) C 2 - C 13 1.97973 -0.74408 169(v),162(v),57(v),165(g) 93(v),168(g),171(v) 8. BD ( 1) C 2 - H 18 1.96292 -0.62657 171(v),178(v),170(v),133(v) 166(g),162(v) 9. BD ( 1) C 3 - O 5 1.99187 -1.04101 67(v),173(v),167(v),112(r) 10. BD ( 1) C 3 - O 6 1.99452 -1.20941 172(v),57(g),165(g),166(v) 11. BD ( 2) C 3 - O 6 1.98896 -0.49224 166(v),168(v),171(g) 12. BD ( 1) C 4 - O 5 1.98205 -0.94581 170(v),176(v),163(v),164(v) 62(v),58(v) 13. BD ( 1) C 4 - C 9 1.97973 -0.74407 162(v),169(v),39(v),161(g) 75(v),174(g),164(v) 14. BD ( 1) C 4 - H 17 1.96292 -0.62656 164(v),175(v),163(v),112(v) 172(g),169(v) 15. BD ( 1) C 9 - H 10 1.98614 -0.59310 174(v),172(v) 16. BD ( 1) C 9 - H 11 1.97926 -0.59440 172(v) 17. BD ( 1) C 9 - H 12 1.98467 -0.59565 161(v),172(v) 18. BD ( 1) C 13 - H 14 1.98614 -0.59311 168(v),166(v) 19. BD ( 1) C 13 - H 15 1.97926 -0.59441 166(v) 20. BD ( 1) C 13 - H 16 1.98467 -0.59566 165(v),166(v) 21. CR ( 1) C 1 1.99925 -10.33363 166(v),67(v) 22. CR ( 1) C 2 1.99901 -10.27903 134(v),162(v),166(g),58(v) 23. CR ( 1) C 3 1.99925 -10.33363 172(v),49(v) 24. CR ( 1) C 4 1.99901 -10.27903 113(v),169(v),172(g),40(v) 25. CR ( 1) O 5 1.99971 -19.12370 58(v),66(v) 26. CR ( 1) O 6 1.99977 -19.00946 57(v),165(v) 27. CR ( 1) O 7 1.99971 -19.12370 40(v),48(v) 28. CR ( 1) O 8 1.99977 -19.00946 39(v),161(v) 29. CR ( 1) C 9 1.99935 -10.18955 67(v),68(v),124(v) 30. CR ( 1) C 13 1.99935 -10.18955 49(v),50(v),145(v) 31. LP ( 1) O 5 1.95686 -0.66072 165(v),66(v),161(v),170(v) 58(v),173(v),61(v),176(r) 60(v),174(v) 32. LP ( 2) O 5 1.80206 -0.41828 171(v),174(v),161(v),59(v) 68(v),64(v) 33. LP ( 1) O 6 1.97605 -0.77797 57(v),165(v),169(v) 34. LP ( 2) O 6 1.84262 -0.34549 169(v),165(v),58(v),60(v) 166(r),91(g),172(r) 35. LP ( 1) O 7 1.95687 -0.66072 161(v),48(v),165(v),163(v) 40(v),167(v),43(v),179(r) 42(v),168(v) 36. LP ( 2) O 7 1.80205 -0.41829 164(v),168(v),165(v),41(v) 50(v),46(v) 37. LP ( 1) O 8 1.97605 -0.77797 39(v),161(v),162(v) 38. LP ( 2) O 8 1.84262 -0.34549 162(v),161(v),40(v),42(v) 172(r),109(g),166(r) 39. RY*( 1) C 1 0.02021 0.61335 40. RY*( 2) C 1 0.01215 1.39947 41. RY*( 3) C 1 0.00677 1.53725 42. RY*( 4) C 1 0.00387 1.35912 43. RY*( 5) C 1 0.00338 1.02797 44. RY*( 6) C 1 0.00244 1.23460 45. RY*( 7) C 1 0.00084 1.43688 46. RY*( 8) C 1 0.00021 1.32213 47. RY*( 9) C 1 0.00005 1.83419 48. RY*( 1) C 2 0.00418 0.95683 49. RY*( 2) C 2 0.00275 0.93795 50. RY*( 3) C 2 0.00207 1.46560 51. RY*( 4) C 2 0.00157 1.20082 52. RY*( 5) C 2 0.00127 1.59002 53. RY*( 6) C 2 0.00084 1.64259 54. RY*( 7) C 2 0.00059 1.61747 55. RY*( 8) C 2 0.00018 1.75164 56. RY*( 9) C 2 0.00015 1.58581 57. RY*( 1) C 3 0.02021 0.61336 58. RY*( 2) C 3 0.01215 1.39942 59. RY*( 3) C 3 0.00677 1.53724 60. RY*( 4) C 3 0.00387 1.35906 61. RY*( 5) C 3 0.00338 1.02803 62. RY*( 6) C 3 0.00244 1.23475 63. RY*( 7) C 3 0.00084 1.43682 64. RY*( 8) C 3 0.00021 1.32210 65. RY*( 9) C 3 0.00005 1.83417 66. RY*( 1) C 4 0.00418 0.95686 67. RY*( 2) C 4 0.00275 0.93781 68. RY*( 3) C 4 0.00207 1.46580 69. RY*( 4) C 4 0.00157 1.20064 70. RY*( 5) C 4 0.00127 1.59004 71. RY*( 6) C 4 0.00084 1.64268 72. RY*( 7) C 4 0.00059 1.61753 73. RY*( 8) C 4 0.00018 1.75205 74. RY*( 9) C 4 0.00015 1.58528 75. RY*( 1) O 5 0.00292 1.32185 76. RY*( 2) O 5 0.00254 1.41109 77. RY*( 3) O 5 0.00123 1.98656 78. RY*( 4) O 5 0.00069 1.91098 79. RY*( 5) O 5 0.00016 2.81941 80. RY*( 6) O 5 0.00004 2.89215 81. RY*( 7) O 5 0.00005 2.93736 82. RY*( 8) O 5 0.00001 2.79832 83. RY*( 9) O 5 0.00002 2.82603 84. RY*( 1) O 6 0.00200 1.27092 85. RY*( 2) O 6 0.00064 1.18764 86. RY*( 3) O 6 0.00045 2.14295 87. RY*( 4) O 6 0.00014 1.15185 88. RY*( 5) O 6 0.00004 3.22423 89. RY*( 6) O 6 0.00000 2.83856 90. RY*( 7) O 6 0.00000 2.84936 91. RY*( 8) O 6 0.00001 3.04593 92. RY*( 9) O 6 0.00000 2.84389 93. RY*( 1) O 7 0.00292 1.32185 94. RY*( 2) O 7 0.00254 1.41120 95. RY*( 3) O 7 0.00123 1.98641 96. RY*( 4) O 7 0.00069 1.91098 97. RY*( 5) O 7 0.00016 2.81938 98. RY*( 6) O 7 0.00004 2.89219 99. RY*( 7) O 7 0.00005 2.93734 100. RY*( 8) O 7 0.00001 2.79834 101. RY*( 9) O 7 0.00002 2.82604 102. RY*( 1) O 8 0.00200 1.27094 103. RY*( 2) O 8 0.00064 1.18763 104. RY*( 3) O 8 0.00045 2.14293 105. RY*( 4) O 8 0.00014 1.15182 106. RY*( 5) O 8 0.00004 3.22428 107. RY*( 6) O 8 0.00000 2.83858 108. RY*( 7) O 8 0.00000 2.84936 109. RY*( 8) O 8 0.00001 3.04584 110. RY*( 9) O 8 0.00000 2.84396 111. RY*( 1) C 9 0.00447 0.77054 112. RY*( 2) C 9 0.00303 0.71602 113. RY*( 3) C 9 0.00067 0.83307 114. RY*( 4) C 9 0.00015 1.24361 115. RY*( 5) C 9 0.00012 1.85084 116. RY*( 6) C 9 0.00006 1.76466 117. RY*( 7) C 9 0.00001 1.76273 118. RY*( 8) C 9 0.00001 1.73467 119. RY*( 9) C 9 0.00001 1.90312 120. RY*( 1) H 10 0.00218 0.49275 121. RY*( 2) H 10 0.00020 1.79066 122. RY*( 3) H 10 0.00013 1.81221 123. RY*( 4) H 10 0.00004 2.15419 124. RY*( 1) H 11 0.00152 0.52954 125. RY*( 2) H 11 0.00021 1.77675 126. RY*( 3) H 11 0.00015 1.72622 127. RY*( 4) H 11 0.00004 2.18327 128. RY*( 1) H 12 0.00155 0.51126 129. RY*( 2) H 12 0.00019 1.77366 130. RY*( 3) H 12 0.00015 1.78040 131. RY*( 4) H 12 0.00003 2.14748 132. RY*( 1) C 13 0.00447 0.77054 133. RY*( 2) C 13 0.00303 0.71602 134. RY*( 3) C 13 0.00067 0.83304 135. RY*( 4) C 13 0.00015 1.24366 136. RY*( 5) C 13 0.00012 1.85083 137. RY*( 6) C 13 0.00006 1.76460 138. RY*( 7) C 13 0.00001 1.76272 139. RY*( 8) C 13 0.00001 1.73469 140. RY*( 9) C 13 0.00001 1.90311 141. RY*( 1) H 14 0.00218 0.49275 142. RY*( 2) H 14 0.00020 1.79065 143. RY*( 3) H 14 0.00013 1.81221 144. RY*( 4) H 14 0.00004 2.15418 145. RY*( 1) H 15 0.00152 0.52953 146. RY*( 2) H 15 0.00021 1.77674 147. RY*( 3) H 15 0.00015 1.72621 148. RY*( 4) H 15 0.00004 2.18328 149. RY*( 1) H 16 0.00155 0.51126 150. RY*( 2) H 16 0.00019 1.77366 151. RY*( 3) H 16 0.00015 1.78040 152. RY*( 4) H 16 0.00003 2.14748 153. RY*( 1) H 17 0.00312 0.45141 154. RY*( 2) H 17 0.00019 1.80012 155. RY*( 3) H 17 0.00009 1.96286 156. RY*( 4) H 17 0.00003 2.16780 157. RY*( 1) H 18 0.00311 0.45141 158. RY*( 2) H 18 0.00019 1.80010 159. RY*( 3) H 18 0.00009 1.96281 160. RY*( 4) H 18 0.00003 2.16783 161. BD*( 1) C 1 - C 4 0.08535 0.43352 162. BD*( 1) C 1 - O 7 0.10015 0.43822 169(r),165(v),161(g),173(v) 166(g),40(g),172(v),167(v) 45(g),42(g) 163. BD*( 1) C 1 - O 8 0.01779 0.69827 164. BD*( 2) C 1 - O 8 0.19301 0.07593 171(r),41(g),172(v),103(g) 174(v),46(g),163(g) 165. BD*( 1) C 2 - C 3 0.08535 0.43352 166. BD*( 1) C 2 - O 7 0.04346 0.32115 167. BD*( 1) C 2 - C 13 0.01105 0.47393 168. BD*( 1) C 2 - H 18 0.02976 0.49716 169. BD*( 1) C 3 - O 5 0.10016 0.43823 162(r),161(v),165(g),167(v) 172(g),58(g),166(v),173(v) 63(g),60(g) 170. BD*( 1) C 3 - O 6 0.01779 0.69826 171. BD*( 2) C 3 - O 6 0.19301 0.07595 164(r),59(g),166(v),85(g) 168(v),64(g),170(g) 172. BD*( 1) C 4 - O 5 0.04346 0.32115 173. BD*( 1) C 4 - C 9 0.01105 0.47394 174. BD*( 1) C 4 - H 17 0.02976 0.49716 175. BD*( 1) C 9 - H 10 0.00748 0.52854 176. BD*( 1) C 9 - H 11 0.00423 0.53347 177. BD*( 1) C 9 - H 12 0.00601 0.53151 178. BD*( 1) C 13 - H 14 0.00747 0.52854 179. BD*( 1) C 13 - H 15 0.00423 0.53347 180. BD*( 1) C 13 - H 16 0.00601 0.53151 ------------------------------- Total Lewis 74.81782 ( 98.4445%) Valence non-Lewis 0.99656 ( 1.3113%) Rydberg non-Lewis 0.18562 ( 0.2442%) ------------------------------- Total unit 1 76.00000 (100.0000%) Charge unit 1 0.00000 Leave Link 607 at Wed Oct 9 13:24:20 2024, MaxMem= 104857600 cpu: 5.5 elap: 0.4 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-MN445\FOpt\RwB97XD\CC-pVDZ\C6H8O4\JOAQBF\09-Oct-2024\0\\#p op t freq wb97xd/cc-pvdz geom=connectivity pop=NBORead\\L-Lactate\\0,1\C, 0.0036617403,-0.0031991621,0.0083128789\C,0.0008434192,-0.0014757832,2 .3922391641\C,1.5266755079,-0.0014278848,2.3774212274\C,1.2128123433,0 .9083815943,0.1963788595\O,2.0826401382,0.3926380568,1.2166679091\O,2. 2072709837,-0.3167985271,3.3117575738\O,-0.5180938486,-0.4955864671,1. 1471981918\O,-0.4724332667,-0.2759262053,-1.0568663918\C,2.0232523651, 1.0615980409,-1.0699787552\H,2.4039529392,0.0846368188,-1.3968976067\H ,1.3894056429,1.470868367,-1.8662402003\H,2.8695052328,1.7370743871,-0 .889810017\C,-0.5660284272,-0.8557331887,3.5025758712\H,-0.2448709208, -1.8988421147,3.3799241794\H,-0.2007499481,-0.4920297268,4.4708671353\ H,-1.6625943931,-0.8107613143,3.4827395271\H,0.8342509264,1.895174956, 0.5248507707\H,-0.3280560143,1.0479273832,2.516914293\\Version=ES64L-G 16RevC.01\State=1-A\HF=-534.2332043\RMSD=6.764e-09\RMSF=1.709e-05\Dipo le=-0.3339418,0.9607351,0.2138243\Quadrupole=-2.70511,4.3853123,-1.680 2023,-0.4621786,-8.6545475,-1.7070655\PG=C01 [X(C6H8O4)]\\@ The archive entry for this job was punched. THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Leave Link 9999 at Wed Oct 9 13:24:20 2024, MaxMem= 104857600 cpu: 0.8 elap: 0.1 Job cpu time: 0 days 0 hours 38 minutes 11.9 seconds. Elapsed time: 0 days 0 hours 2 minutes 25.5 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 9 13:24:20 2024. (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1.exe) Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/CC-pVDZ Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,11=2,14=-4,25=1,30=1,70=2,71=2,74=-58,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Wed Oct 9 13:24:20 2024, MaxMem= 104857600 cpu: 0.5 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l101.exe) Structure from the checkpoint file: "lactide.chk" --------- L-Lactate --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0036617403,-0.0031991621,0.0083128789 C,0,0.0008434192,-0.0014757832,2.3922391641 C,0,1.5266755079,-0.0014278848,2.3774212274 C,0,1.2128123433,0.9083815943,0.1963788595 O,0,2.0826401382,0.3926380568,1.2166679091 O,0,2.2072709837,-0.3167985271,3.3117575738 O,0,-0.5180938486,-0.4955864671,1.1471981918 O,0,-0.4724332667,-0.2759262053,-1.0568663918 C,0,2.0232523651,1.0615980409,-1.0699787552 H,0,2.4039529392,0.0846368188,-1.3968976067 H,0,1.3894056429,1.470868367,-1.8662402003 H,0,2.8695052328,1.7370743871,-0.889810017 C,0,-0.5660284272,-0.8557331887,3.5025758712 H,0,-0.2448709208,-1.8988421147,3.3799241794 H,0,-0.2007499481,-0.4920297268,4.4708671353 H,0,-1.6625943931,-0.8107613143,3.4827395271 H,0,0.8342509264,1.895174956,0.5248507707 H,0,-0.3280560143,1.0479273832,2.516914293 Recover connectivity data from disk. ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 18 NQM= 18 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 16 16 16 16 12 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 0 0 0 0 0 0 0 1 AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 IAtWgt= 1 1 12 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 1 1 1 1 1 AtZEff= 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Oct 9 13:24:20 2024, MaxMem= 104857600 cpu: 1.8 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5259 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.346 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.1982 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5259 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4365 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5113 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.1068 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.346 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.1982 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4365 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.5113 calculate D2E/DX2 analytically ! ! R12 R(4,17) 1.1068 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0969 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.0977 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0969 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.0977 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 114.9243 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 124.084 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 120.9912 calculate D2E/DX2 analytically ! ! A4 A(3,2,7) 110.6602 calculate D2E/DX2 analytically ! ! A5 A(3,2,13) 112.4719 calculate D2E/DX2 analytically ! ! A6 A(3,2,18) 107.3506 calculate D2E/DX2 analytically ! ! A7 A(7,2,13) 107.8691 calculate D2E/DX2 analytically ! ! A8 A(7,2,18) 108.4462 calculate D2E/DX2 analytically ! ! A9 A(13,2,18) 109.982 calculate D2E/DX2 analytically ! ! A10 A(2,3,5) 114.9237 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 124.0844 calculate D2E/DX2 analytically ! ! A12 A(5,3,6) 120.9912 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 110.6631 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 112.4721 calculate D2E/DX2 analytically ! ! A15 A(1,4,17) 107.3483 calculate D2E/DX2 analytically ! ! A16 A(5,4,9) 107.8685 calculate D2E/DX2 analytically ! ! A17 A(5,4,17) 108.4466 calculate D2E/DX2 analytically ! ! A18 A(9,4,17) 109.9815 calculate D2E/DX2 analytically ! ! A19 A(3,5,4) 117.8724 calculate D2E/DX2 analytically ! ! A20 A(1,7,2) 117.8711 calculate D2E/DX2 analytically ! ! A21 A(4,9,10) 110.1892 calculate D2E/DX2 analytically ! ! A22 A(4,9,11) 109.6461 calculate D2E/DX2 analytically ! ! A23 A(4,9,12) 109.7724 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 108.4274 calculate D2E/DX2 analytically ! ! A25 A(10,9,12) 109.2088 calculate D2E/DX2 analytically ! ! A26 A(11,9,12) 109.5743 calculate D2E/DX2 analytically ! ! A27 A(2,13,14) 110.1892 calculate D2E/DX2 analytically ! ! A28 A(2,13,15) 109.6462 calculate D2E/DX2 analytically ! ! A29 A(2,13,16) 109.7723 calculate D2E/DX2 analytically ! ! A30 A(14,13,15) 108.4274 calculate D2E/DX2 analytically ! ! A31 A(14,13,16) 109.2089 calculate D2E/DX2 analytically ! ! A32 A(15,13,16) 109.5743 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,5) 40.3896 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,9) 161.1117 calculate D2E/DX2 analytically ! ! D3 D(7,1,4,17) -77.7813 calculate D2E/DX2 analytically ! ! D4 D(8,1,4,5) -139.8732 calculate D2E/DX2 analytically ! ! D5 D(8,1,4,9) -19.1511 calculate D2E/DX2 analytically ! ! D6 D(8,1,4,17) 101.9559 calculate D2E/DX2 analytically ! ! D7 D(4,1,7,2) 7.0719 calculate D2E/DX2 analytically ! ! D8 D(8,1,7,2) -172.6741 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,5) 40.4008 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,6) -139.9014 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,5) 161.1215 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,6) -19.1807 calculate D2E/DX2 analytically ! ! D13 D(18,2,3,5) -77.7695 calculate D2E/DX2 analytically ! ! D14 D(18,2,3,6) 101.9283 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,1) -47.3149 calculate D2E/DX2 analytically ! ! D16 D(13,2,7,1) -170.735 calculate D2E/DX2 analytically ! ! D17 D(18,2,7,1) 70.1852 calculate D2E/DX2 analytically ! ! D18 D(3,2,13,14) -60.6293 calculate D2E/DX2 analytically ! ! D19 D(3,2,13,15) 58.6381 calculate D2E/DX2 analytically ! ! D20 D(3,2,13,16) 179.0594 calculate D2E/DX2 analytically ! ! D21 D(7,2,13,14) 61.6825 calculate D2E/DX2 analytically ! ! D22 D(7,2,13,15) -179.0502 calculate D2E/DX2 analytically ! ! D23 D(7,2,13,16) -58.6289 calculate D2E/DX2 analytically ! ! D24 D(18,2,13,14) 179.7801 calculate D2E/DX2 analytically ! ! D25 D(18,2,13,15) -60.9526 calculate D2E/DX2 analytically ! ! D26 D(18,2,13,16) 59.4687 calculate D2E/DX2 analytically ! ! D27 D(2,3,5,4) 7.06 calculate D2E/DX2 analytically ! ! D28 D(6,3,5,4) -172.648 calculate D2E/DX2 analytically ! ! D29 D(1,4,5,3) -47.3033 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,3) -170.7251 calculate D2E/DX2 analytically ! ! D31 D(17,4,5,3) 70.1958 calculate D2E/DX2 analytically ! ! D32 D(1,4,9,10) -60.632 calculate D2E/DX2 analytically ! ! D33 D(1,4,9,11) 58.6353 calculate D2E/DX2 analytically ! ! D34 D(1,4,9,12) 179.0567 calculate D2E/DX2 analytically ! ! D35 D(5,4,9,10) 61.6831 calculate D2E/DX2 analytically ! ! D36 D(5,4,9,11) -179.0496 calculate D2E/DX2 analytically ! ! D37 D(5,4,9,12) -58.6283 calculate D2E/DX2 analytically ! ! D38 D(17,4,9,10) 179.7805 calculate D2E/DX2 analytically ! ! D39 D(17,4,9,11) -60.9522 calculate D2E/DX2 analytically ! ! D40 D(17,4,9,12) 59.4691 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 9 13:24:20 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003662 -0.003199 0.008313 2 6 0 0.000843 -0.001476 2.392239 3 6 0 1.526676 -0.001428 2.377421 4 6 0 1.212812 0.908382 0.196379 5 8 0 2.082640 0.392638 1.216668 6 8 0 2.207271 -0.316799 3.311758 7 8 0 -0.518094 -0.495586 1.147198 8 8 0 -0.472433 -0.275926 -1.056866 9 6 0 2.023252 1.061598 -1.069979 10 1 0 2.403953 0.084637 -1.396898 11 1 0 1.389406 1.470868 -1.866240 12 1 0 2.869505 1.737074 -0.889810 13 6 0 -0.566028 -0.855733 3.502576 14 1 0 -0.244871 -1.898842 3.379924 15 1 0 -0.200750 -0.492030 4.470867 16 1 0 -1.662594 -0.810761 3.482740 17 1 0 0.834251 1.895175 0.524851 18 1 0 -0.328056 1.047927 2.516914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.383929 0.000000 3 C 2.816425 1.525904 0.000000 4 C 1.525907 2.668054 2.383948 0.000000 5 O 2.436998 2.423050 1.346006 1.436517 0.000000 6 O 3.983338 2.411071 1.198187 3.492220 2.215453 7 O 1.346007 1.436513 2.436950 2.423060 2.749106 8 O 1.198188 3.492226 3.983229 2.411071 3.484873 9 C 2.524926 4.148158 3.641590 1.511274 2.383230 10 H 2.782756 4.487751 3.875888 2.153114 2.651194 11 H 2.758099 4.714928 4.493903 2.145221 3.338784 12 H 3.471057 4.692933 3.937052 2.147363 2.619907 13 C 3.641598 1.511273 2.524920 4.148170 3.714734 14 H 3.875951 2.153113 2.782727 4.487795 3.917635 15 H 4.493899 2.145222 2.758116 4.714930 4.072631 16 H 3.937030 2.147361 3.471051 4.692929 4.539827 17 H 2.135536 2.789084 2.740177 1.106781 2.072367 18 H 2.740070 1.106782 2.135564 2.789020 2.816292 6 7 8 9 10 6 O 0.000000 7 O 3.484953 0.000000 8 O 5.125169 2.215454 0.000000 9 C 4.597114 3.714719 2.831535 0.000000 10 H 4.729827 3.917581 2.918771 1.098300 0.000000 11 H 5.538621 4.072629 2.678212 1.096949 1.780794 12 H 4.723359 4.539824 3.904950 1.097667 1.790091 13 C 2.831616 2.383235 4.597113 5.593638 5.806025 14 H 2.918991 2.651196 4.729773 5.806051 5.811066 15 H 2.678209 3.338786 5.538624 6.169353 6.445749 16 H 3.905009 2.619918 4.723405 6.149670 6.414780 17 H 3.813772 2.816362 2.987128 2.156863 3.071666 18 H 2.986994 2.072359 3.813836 4.288897 4.869263 11 12 13 14 15 11 H 0.000000 12 H 1.793036 0.000000 13 C 6.169358 6.149683 0.000000 14 H 6.445778 6.414815 1.098300 0.000000 15 H 6.822059 6.567513 1.096949 1.780793 0.000000 16 H 6.567505 6.793422 1.097667 1.790092 1.793035 17 H 2.491094 2.483651 4.288954 4.869344 4.726629 18 H 4.726584 4.722827 2.156869 3.071670 2.491105 16 17 18 16 H 0.000000 17 H 4.722863 0.000000 18 H 2.483654 2.457052 0.000000 Stoichiometry C6H8O4 Framework group C1[X(C6H8O4)] Deg. of freedom 48 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.17D-15 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.029072 -0.961323 -0.060989 2 6 0 1.250087 -0.465746 0.431911 3 6 0 1.029061 0.961262 -0.061220 4 6 0 -1.250075 0.465757 0.431954 5 8 0 -0.258487 1.350021 -0.114316 6 8 0 1.912054 1.706171 -0.379163 7 8 0 0.258481 -1.350040 -0.114267 8 8 0 -1.912055 -1.706094 -0.379284 9 6 0 -2.610497 1.003724 0.052752 10 1 0 -2.720784 1.019487 -1.039883 11 1 0 -3.392219 0.357678 0.470882 12 1 0 -2.728499 2.023103 0.442387 13 6 0 2.610502 -1.003752 0.052742 14 1 0 2.720773 -1.019617 -1.039893 15 1 0 3.392232 -0.357670 0.470801 16 1 0 2.728504 -2.023094 0.442471 17 1 0 -1.141150 0.455069 1.533310 18 1 0 1.141164 -0.454957 1.533267 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2041867 1.2011310 0.8213303 Leave Link 202 at Wed Oct 9 13:24:20 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 20 primitive shells out of 260 were deleted. There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 180 symmetry adapted basis functions of A symmetry. 180 basis functions, 386 primitive gaussians, 190 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 564.2615916264 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.0095816103 Hartrees. Nuclear repulsion after empirical dispersion term = 564.2520100161 Hartrees. Leave Link 301 at Wed Oct 9 13:24:21 2024, MaxMem= 104857600 cpu: 0.7 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 180 RedAO= T EigKep= 2.43D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 18 MxSgA2= 18. Leave Link 302 at Wed Oct 9 13:24:21 2024, MaxMem= 104857600 cpu: 3.0 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 9 13:24:21 2024, MaxMem= 104857600 cpu: 0.5 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe) Initial guess from the checkpoint file: "lactide.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Oct 9 13:24:21 2024, MaxMem= 104857600 cpu: 1.9 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104779818 LenY= 104743277 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -534.233204263445 DIIS: error= 1.29D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -534.233204263445 IErMin= 1 ErrMin= 1.29D-08 ErrMax= 1.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-14 BMatP= 5.91D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=3.04D-09 MaxDP=7.57D-08 OVMax= 2.68D-07 SCF Done: E(RwB97XD) = -534.233204263 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0059 KE= 5.310816738079D+02 PE=-2.378911488087D+03 EE= 7.493445999996D+02 Leave Link 502 at Wed Oct 9 13:24:23 2024, MaxMem= 104857600 cpu: 30.0 elap: 1.9 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 180 NOA= 38 NOB= 38 NVA= 142 NVB= 142 Leave Link 801 at Wed Oct 9 13:24:23 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1101.exe) Using compressed storage, NAtomX= 18. Will process 19 centers per pass. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Wed Oct 9 13:24:23 2024, MaxMem= 104857600 cpu: 2.7 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Wed Oct 9 13:24:23 2024, MaxMem= 104857600 cpu: 0.5 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 18. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 104855610. G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Wed Oct 9 13:24:49 2024, MaxMem= 104857600 cpu: 409.0 elap: 25.6 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5407 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 104857600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 54 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 54 NMatS0= 54 NMatT0= 0 NMatD0= 54 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.47D-15 1.75D-09 XBig12= 3.38D+01 2.20D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.47D-15 1.75D-09 XBig12= 4.95D+00 4.39D-01. 54 vectors produced by pass 2 Test12= 9.47D-15 1.75D-09 XBig12= 1.55D-01 6.96D-02. 54 vectors produced by pass 3 Test12= 9.47D-15 1.75D-09 XBig12= 2.30D-03 7.30D-03. 54 vectors produced by pass 4 Test12= 9.47D-15 1.75D-09 XBig12= 1.81D-05 6.58D-04. 54 vectors produced by pass 5 Test12= 9.47D-15 1.75D-09 XBig12= 8.43D-08 3.65D-05. 37 vectors produced by pass 6 Test12= 9.47D-15 1.75D-09 XBig12= 3.81D-10 2.45D-06. 13 vectors produced by pass 7 Test12= 9.47D-15 1.75D-09 XBig12= 1.77D-12 1.80D-07. 3 vectors produced by pass 8 Test12= 9.47D-15 1.75D-09 XBig12= 8.18D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 377 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Wed Oct 9 13:25:30 2024, MaxMem= 104857600 cpu: 653.2 elap: 40.9 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.33330 -19.33330 -19.26967 -19.26967 -10.44734 Alpha occ. eigenvalues -- -10.44733 -10.39731 -10.39730 -10.31511 -10.31511 Alpha occ. eigenvalues -- -1.25120 -1.21921 -1.15016 -1.14916 -0.91850 Alpha occ. eigenvalues -- -0.90136 -0.78423 -0.78101 -0.73720 -0.68052 Alpha occ. eigenvalues -- -0.65425 -0.62920 -0.58340 -0.55297 -0.54380 Alpha occ. eigenvalues -- -0.53650 -0.51954 -0.51759 -0.50693 -0.49432 Alpha occ. eigenvalues -- -0.48949 -0.47466 -0.46762 -0.44816 -0.41754 Alpha occ. eigenvalues -- -0.41129 -0.36797 -0.36387 Alpha virt. eigenvalues -- 0.05762 0.06199 0.11630 0.15194 0.16166 Alpha virt. eigenvalues -- 0.17654 0.19836 0.19912 0.20389 0.20959 Alpha virt. eigenvalues -- 0.22226 0.24222 0.26861 0.28872 0.28964 Alpha virt. eigenvalues -- 0.32862 0.37222 0.38737 0.41666 0.42788 Alpha virt. eigenvalues -- 0.48521 0.49685 0.50197 0.52812 0.52990 Alpha virt. eigenvalues -- 0.55378 0.56069 0.60222 0.60633 0.61393 Alpha virt. eigenvalues -- 0.65789 0.66821 0.67393 0.68432 0.69083 Alpha virt. eigenvalues -- 0.70049 0.71017 0.71696 0.72471 0.73236 Alpha virt. eigenvalues -- 0.74006 0.74198 0.74746 0.75078 0.76940 Alpha virt. eigenvalues -- 0.83993 0.85065 0.90316 0.92101 0.94466 Alpha virt. eigenvalues -- 0.95757 1.02842 1.05688 1.09518 1.09933 Alpha virt. eigenvalues -- 1.11671 1.13130 1.17858 1.18612 1.22142 Alpha virt. eigenvalues -- 1.22191 1.25287 1.26342 1.28228 1.31358 Alpha virt. eigenvalues -- 1.31439 1.37216 1.39493 1.42330 1.46439 Alpha virt. eigenvalues -- 1.46749 1.48427 1.49320 1.51499 1.53863 Alpha virt. eigenvalues -- 1.54284 1.58943 1.61102 1.64624 1.65017 Alpha virt. eigenvalues -- 1.67755 1.69154 1.72242 1.72561 1.73277 Alpha virt. eigenvalues -- 1.73402 1.75589 1.76712 1.80225 1.80849 Alpha virt. eigenvalues -- 1.81395 1.83633 1.84953 1.88478 1.89102 Alpha virt. eigenvalues -- 1.89782 1.91943 1.95508 1.98592 2.00498 Alpha virt. eigenvalues -- 2.05359 2.05893 2.07005 2.11955 2.16567 Alpha virt. eigenvalues -- 2.22021 2.25485 2.25787 2.28710 2.30665 Alpha virt. eigenvalues -- 2.34161 2.35925 2.40812 2.49271 2.49455 Alpha virt. eigenvalues -- 2.49730 2.51407 2.54691 2.57086 2.57591 Alpha virt. eigenvalues -- 2.62680 2.63664 2.70243 2.72289 2.76832 Alpha virt. eigenvalues -- 2.77414 2.90704 2.91414 2.99865 3.05903 Alpha virt. eigenvalues -- 3.09406 3.09920 3.15333 3.21279 3.22168 Alpha virt. eigenvalues -- 3.29871 3.41613 3.49146 3.55047 3.56507 Alpha virt. eigenvalues -- 3.61727 3.62936 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.463264 -0.070192 -0.013714 0.270719 -0.016189 0.000063 2 C -0.070192 5.025924 0.270717 0.020012 -0.084486 -0.084134 3 C -0.013714 0.270717 4.463254 -0.070197 0.401971 0.780687 4 C 0.270719 0.020012 -0.070197 5.025892 0.249597 0.000676 5 O -0.016189 -0.084486 0.401971 0.249597 7.791110 -0.054538 6 O 0.000063 -0.084134 0.780687 0.000676 -0.054538 7.551478 7 O 0.401972 0.249568 -0.016188 -0.084487 0.002348 0.000931 8 O 0.780693 0.000676 0.000063 -0.084142 0.000930 -0.000000 9 C -0.034046 0.000541 0.001385 0.421512 -0.031945 -0.000081 10 H -0.004813 0.000181 -0.000235 -0.028368 0.002232 -0.000022 11 H -0.001660 0.000026 0.000037 -0.016267 0.002967 0.000002 12 H 0.005416 0.000054 0.000004 -0.013332 0.001828 -0.000013 13 C 0.001386 0.421499 -0.034042 0.000540 0.003191 0.007246 14 H -0.000236 -0.028368 -0.004813 0.000181 0.000082 0.002260 15 H 0.000037 -0.016268 -0.001661 0.000026 0.000208 0.006798 16 H 0.000004 -0.013330 0.005416 0.000054 -0.000122 0.000323 17 H -0.026075 0.003549 -0.006773 0.361033 -0.026324 0.000228 18 H -0.006779 0.361057 -0.026078 0.003554 -0.000828 0.000629 7 8 9 10 11 12 1 C 0.401972 0.780693 -0.034046 -0.004813 -0.001660 0.005416 2 C 0.249568 0.000676 0.000541 0.000181 0.000026 0.000054 3 C -0.016188 0.000063 0.001385 -0.000235 0.000037 0.000004 4 C -0.084487 -0.084142 0.421512 -0.028368 -0.016267 -0.013332 5 O 0.002348 0.000930 -0.031945 0.002232 0.002967 0.001828 6 O 0.000931 -0.000000 -0.000081 -0.000022 0.000002 -0.000013 7 O 7.791126 -0.054537 0.003191 0.000082 0.000208 -0.000122 8 O -0.054537 7.551476 0.007249 0.002263 0.006795 0.000323 9 C 0.003191 0.007249 4.491094 0.397029 0.384157 0.383590 10 H 0.000082 0.002263 0.397029 0.598589 -0.017777 -0.023440 11 H 0.000208 0.006795 0.384157 -0.017777 0.595459 -0.019133 12 H -0.000122 0.000323 0.383590 -0.023440 -0.019133 0.612927 13 C -0.031941 -0.000081 0.000004 0.000004 -0.000001 -0.000000 14 H 0.002231 -0.000022 0.000004 -0.000002 0.000000 0.000000 15 H 0.002967 0.000002 -0.000001 0.000000 -0.000000 0.000000 16 H 0.001828 -0.000013 -0.000000 0.000000 0.000000 0.000000 17 H -0.000825 0.000632 -0.021760 0.007729 -0.001943 -0.007247 18 H -0.026323 0.000227 0.000125 -0.000010 0.000024 -0.000010 13 14 15 16 17 18 1 C 0.001386 -0.000236 0.000037 0.000004 -0.026075 -0.006779 2 C 0.421499 -0.028368 -0.016268 -0.013330 0.003549 0.361057 3 C -0.034042 -0.004813 -0.001661 0.005416 -0.006773 -0.026078 4 C 0.000540 0.000181 0.000026 0.000054 0.361033 0.003554 5 O 0.003191 0.000082 0.000208 -0.000122 -0.026324 -0.000828 6 O 0.007246 0.002260 0.006798 0.000323 0.000228 0.000629 7 O -0.031941 0.002231 0.002967 0.001828 -0.000825 -0.026323 8 O -0.000081 -0.000022 0.000002 -0.000013 0.000632 0.000227 9 C 0.000004 0.000004 -0.000001 -0.000000 -0.021760 0.000125 10 H 0.000004 -0.000002 0.000000 0.000000 0.007729 -0.000010 11 H -0.000001 0.000000 -0.000000 0.000000 -0.001943 0.000024 12 H -0.000000 0.000000 0.000000 0.000000 -0.007247 -0.000010 13 C 4.491098 0.397030 0.384158 0.383588 0.000125 -0.021756 14 H 0.397030 0.598593 -0.017777 -0.023440 -0.000010 0.007728 15 H 0.384158 -0.017777 0.595450 -0.019132 0.000024 -0.001943 16 H 0.383588 -0.023440 -0.019132 0.612926 -0.000010 -0.007246 17 H 0.000125 -0.000010 0.000024 -0.000010 0.644956 0.002054 18 H -0.021756 0.007728 -0.001943 -0.007246 0.002054 0.644924 Mulliken charges: 1 1 C 0.250150 2 C -0.057024 3 C 0.250167 4 C -0.057005 5 O -0.242032 6 O -0.212533 7 O -0.242030 8 O -0.212533 9 C -0.002046 10 H 0.066558 11 H 0.067107 12 H 0.059154 13 C -0.002048 14 H 0.066557 15 H 0.067113 16 H 0.059154 17 H 0.070639 18 H 0.070651 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.250150 2 C 0.013627 3 C 0.250167 4 C 0.013634 5 O -0.242032 6 O -0.212533 7 O -0.242030 8 O -0.212533 9 C 0.190774 13 C 0.190776 APT charges: 1 1 C 1.105702 2 C 0.431727 3 C 1.105719 4 C 0.431734 5 O -0.849881 6 O -0.733643 7 O -0.849865 8 O -0.733639 9 C 0.024141 10 H 0.018713 11 H 0.031060 12 H 0.011955 13 C 0.024136 14 H 0.018710 15 H 0.031068 16 H 0.011955 17 H -0.039801 18 H -0.039789 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.105702 2 C 0.391938 3 C 1.105719 4 C 0.391932 5 O -0.849881 6 O -0.733643 7 O -0.849865 8 O -0.733639 9 C 0.085868 13 C 0.085869 Electronic spatial extent (au): = 1394.2586 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0002 Z= 2.6418 Tot= 2.6418 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4018 YY= -67.7659 ZZ= -54.1787 XY= -10.8319 XZ= -0.0007 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3803 YY= -7.9838 ZZ= 5.6035 XY= -10.8319 XZ= -0.0007 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -0.0010 ZZZ= -1.8456 XYY= -0.0011 XXY= -0.0006 XXZ= 6.2966 XZZ= 0.0006 YZZ= 0.0001 YYZ= 5.8072 XYZ= 4.0731 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1085.5488 YYYY= -562.6887 ZZZZ= -97.2668 XXXY= -35.0220 XXXZ= -0.0004 YYYX= -20.2107 YYYZ= -0.0007 ZZZX= 0.0012 ZZZY= 0.0003 XXYY= -296.7318 XXZZ= -194.4458 YYZZ= -105.3686 XXYZ= -0.0012 YYXZ= -0.0008 ZZXY= 3.5984 N-N= 5.642520100161D+02 E-N=-2.378911491560D+03 KE= 5.310816738079D+02 Exact polarizability: 91.902 2.241 66.198 0.001 0.001 53.723 Approx polarizability: 93.412 9.855 75.333 0.002 0.001 64.456 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Oct 9 13:25:30 2024, MaxMem= 104857600 cpu: 1.8 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) ******************************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 /E2PERT / : Analyze NBO Fock matrix /BOAO / : Print the AO bond-order matrix /BNDIDX / : Print bond indices based on the NAO density matrix Analyzing the SCF density Job title: L-Lactate Storage needed: 98370 in NPA, 130478 in NBO ( 104855800 available) Spinless AO bond-order matrix: AO 1 2 3 4 5 6 7 8 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 2.0578 -0.1042 -0.1018 0.0121 -0.0066 -0.0016 -0.0096 -0.0478 2. C 1 (S) -0.1042 0.3613 0.2033 -0.0256 0.0146 0.0018 0.0235 0.0820 3. C 1 (S) -0.1018 0.2033 0.1641 0.0073 0.0803 0.0340 0.0096 0.0722 4. C 1 (px) 0.0121 -0.0256 0.0073 0.3942 0.0271 0.0160 0.0273 -0.0237 5. C 1 (py) -0.0066 0.0146 0.0803 0.0271 0.4380 0.0447 -0.0261 0.0637 6. C 1 (pz) -0.0016 0.0018 0.0340 0.0160 0.0447 0.3262 -0.0188 -0.0329 7. C 1 (px) -0.0096 0.0235 0.0096 0.0273 -0.0261 -0.0188 0.0337 -0.0098 8. C 1 (py) -0.0478 0.0820 0.0722 -0.0237 0.0637 -0.0329 -0.0098 0.0758 9. C 1 (pz) -0.0193 0.0348 0.0323 -0.0162 -0.0286 0.1475 -0.0076 -0.0021 10. C 1 (d5) 0.0024 -0.0101 -0.0055 -0.0057 0.0076 -0.0103 0.0008 -0.0004 11. C 1 (d2) -0.0009 0.0040 -0.0010 -0.0048 -0.0012 -0.0116 -0.0037 0.0034 12. C 1 (d3) -0.0014 0.0064 0.0015 -0.0026 0.0058 -0.0145 0.0032 -0.0011 13. C 1 (d4) -0.0010 0.0025 0.0067 0.0150 -0.0089 -0.0075 -0.0086 0.0165 14. C 1 (d1) -0.0013 0.0056 -0.0020 -0.0230 -0.0112 -0.0005 -0.0029 0.0003 15. C 2 (S) -0.0029 0.0036 0.0215 0.0098 -0.0001 0.0005 0.0133 0.0084 16. C 2 (S) 0.0028 -0.0072 -0.0360 -0.0260 -0.0096 -0.0068 -0.0151 -0.0122 17. C 2 (S) 0.0062 -0.0031 -0.0110 -0.0225 0.0057 0.0153 -0.0163 -0.0023 18. C 2 (px) -0.0136 0.0381 0.0741 0.0644 -0.0027 0.0044 0.0215 0.0064 19. C 2 (py) -0.0054 0.0106 0.0202 0.0232 -0.0025 0.0121 0.0057 -0.0123 20. C 2 (pz) -0.0020 0.0025 -0.0057 0.0189 0.0013 -0.0245 0.0167 -0.0076 21. C 2 (px) -0.0250 0.0404 0.0475 0.0170 -0.0160 -0.0071 0.0200 0.0108 22. C 2 (py) 0.0034 -0.0021 0.0043 0.0176 0.0033 0.0166 0.0021 -0.0061 23. C 2 (pz) 0.0022 -0.0037 -0.0073 0.0148 -0.0032 -0.0197 0.0087 -0.0041 24. C 2 (d5) -0.0001 -0.0005 0.0008 -0.0020 -0.0011 -0.0063 0.0022 -0.0003 25. C 2 (d2) 0.0013 -0.0032 -0.0037 -0.0030 0.0023 -0.0032 -0.0013 0.0012 26. C 2 (d3) 0.0009 -0.0026 -0.0031 -0.0072 0.0038 -0.0022 -0.0006 -0.0005 27. C 2 (d4) -0.0012 0.0043 0.0026 0.0147 -0.0006 -0.0002 -0.0006 0.0048 28. C 2 (d1) 0.0023 -0.0053 -0.0066 -0.0080 0.0012 0.0023 -0.0028 -0.0007 29. C 3 (S) -0.0022 0.0031 0.0035 0.0039 0.0041 -0.0014 0.0021 0.0040 30. C 3 (S) 0.0031 -0.0068 -0.0116 -0.0094 -0.0121 0.0059 -0.0033 -0.0115 31. C 3 (S) 0.0035 -0.0116 -0.0093 -0.0246 -0.0170 -0.0056 0.0014 -0.0138 32. C 3 (px) -0.0039 0.0094 0.0246 0.0004 0.0167 0.0075 0.0044 0.0046 33. C 3 (py) -0.0041 0.0120 0.0170 0.0167 0.0155 -0.0168 0.0107 0.0188 34. C 3 (pz) -0.0014 0.0059 -0.0055 -0.0075 0.0168 0.0064 -0.0001 -0.0104 35. C 3 (px) -0.0021 0.0033 -0.0014 0.0044 0.0107 0.0001 -0.0043 -0.0005 36. C 3 (py) -0.0040 0.0115 0.0138 0.0046 0.0188 0.0104 -0.0005 0.0079 37. C 3 (pz) -0.0043 0.0079 -0.0001 -0.0110 0.0107 0.0001 0.0019 -0.0035 38. C 3 (d5) -0.0005 0.0006 0.0000 -0.0005 0.0004 -0.0003 -0.0010 -0.0006 39. C 3 (d2) 0.0008 -0.0031 0.0001 0.0019 -0.0031 -0.0003 0.0070 0.0000 40. C 3 (d3) 0.0000 0.0003 0.0012 0.0010 0.0001 0.0001 0.0009 0.0010 41. C 3 (d4) 0.0003 -0.0009 0.0012 0.0017 -0.0021 -0.0020 0.0017 0.0011 42. C 3 (d1) 0.0012 -0.0040 -0.0088 -0.0027 -0.0047 -0.0027 0.0021 -0.0021 43. C 4 (S) 0.0129 -0.0287 0.0160 0.0068 -0.0542 -0.0179 -0.0085 0.0128 44. C 4 (S) -0.0258 0.0542 0.0140 -0.0118 0.1126 0.0356 0.0079 -0.0003 45. C 4 (S) 0.0032 0.0091 -0.0336 -0.0128 0.1328 0.0408 0.0269 -0.0684 46. C 4 (px) -0.0126 0.0300 0.0330 0.0087 0.0524 0.0210 -0.0060 0.0146 47. C 4 (py) 0.0681 -0.1545 -0.1380 0.0383 -0.2680 -0.1070 -0.0084 -0.0379 48. C 4 (pz) 0.0279 -0.0703 -0.0377 0.0133 -0.1290 -0.0010 -0.0030 -0.0069 49. C 4 (px) -0.0081 0.0093 0.0117 0.0327 0.0510 0.0091 -0.0150 0.0038 50. C 4 (py) 0.0111 -0.0280 -0.0213 0.0118 -0.1081 -0.0454 -0.0128 0.0170 51. C 4 (pz) 0.0068 -0.0232 -0.0033 0.0072 -0.0588 -0.0085 -0.0122 0.0166 52. C 4 (d5) 0.0039 -0.0072 -0.0044 0.0006 -0.0066 -0.0086 0.0029 -0.0009 53. C 4 (d2) 0.0009 -0.0011 -0.0023 -0.0029 -0.0041 0.0012 -0.0028 -0.0015 54. C 4 (d3) -0.0053 0.0099 0.0069 -0.0019 0.0132 -0.0065 -0.0011 0.0052 55. C 4 (d4) 0.0075 -0.0138 -0.0147 0.0054 -0.0114 -0.0081 0.0009 -0.0057 56. C 4 (d1) 0.0027 -0.0046 -0.0059 -0.0100 -0.0100 -0.0041 -0.0029 -0.0015 57. O 5 (S) -0.0008 0.0024 -0.0212 0.0013 0.0043 -0.0021 -0.0001 -0.0105 58. O 5 (S) 0.0011 -0.0057 0.0337 -0.0039 -0.0117 0.0032 0.0004 0.0148 59. O 5 (S) 0.0024 -0.0059 0.0491 -0.0067 -0.0217 0.0135 0.0012 0.0258 60. O 5 (px) -0.0047 0.0146 0.0072 0.0060 0.0197 -0.0000 -0.0032 0.0056 61. O 5 (py) -0.0192 0.0507 0.0996 -0.0041 0.0748 0.0357 -0.0247 0.0304 62. O 5 (pz) -0.0039 0.0296 -0.0079 0.0002 0.0240 -0.0054 -0.0717 -0.0010 63. O 5 (px) -0.0040 0.0110 -0.0020 0.0067 0.0151 -0.0056 -0.0033 0.0006 64. O 5 (py) -0.0168 0.0411 0.0692 -0.0056 0.0653 0.0244 -0.0171 0.0176 65. O 5 (pz) -0.0042 0.0257 -0.0006 -0.0018 0.0225 -0.0024 -0.0491 0.0011 66. O 5 (d5) 0.0002 -0.0001 0.0008 -0.0001 -0.0010 0.0000 -0.0013 0.0003 67. O 5 (d2) -0.0006 0.0018 0.0009 -0.0006 0.0029 0.0008 -0.0007 -0.0000 68. O 5 (d3) -0.0000 -0.0002 0.0014 -0.0000 0.0003 -0.0000 0.0016 0.0005 69. O 5 (d4) 0.0004 -0.0011 0.0002 -0.0001 -0.0025 -0.0008 -0.0007 0.0002 70. O 5 (d1) -0.0007 0.0015 0.0018 0.0000 0.0033 0.0004 0.0003 0.0005 71. O 6 (S) -0.0002 0.0007 -0.0007 -0.0002 0.0008 0.0009 0.0004 -0.0018 72. O 6 (S) -0.0001 -0.0008 -0.0014 0.0008 -0.0012 -0.0020 -0.0025 0.0029 73. O 6 (S) 0.0022 -0.0051 -0.0085 0.0008 -0.0089 -0.0036 -0.0030 0.0015 74. O 6 (px) -0.0009 -0.0015 0.0052 -0.0014 0.0011 0.0013 0.0010 0.0023 75. O 6 (py) 0.0022 -0.0065 -0.0230 -0.0025 -0.0129 0.0080 0.0028 -0.0120 76. O 6 (pz) 0.0022 -0.0115 -0.0072 0.0042 -0.0171 -0.0069 0.0394 0.0014 77. O 6 (px) -0.0007 -0.0004 0.0066 -0.0014 0.0020 0.0005 0.0018 0.0037 78. O 6 (py) 0.0016 -0.0055 -0.0159 -0.0015 -0.0110 0.0039 0.0027 -0.0092 79. O 6 (pz) 0.0037 -0.0120 -0.0071 0.0053 -0.0165 -0.0051 0.0277 0.0012 80. O 6 (d5) 0.0000 -0.0002 -0.0006 -0.0002 -0.0003 -0.0000 0.0004 -0.0003 81. O 6 (d2) 0.0000 -0.0000 0.0000 -0.0002 -0.0000 0.0002 -0.0009 -0.0000 82. O 6 (d3) 0.0000 0.0000 -0.0003 0.0000 -0.0002 -0.0000 -0.0008 -0.0001 83. O 6 (d4) 0.0000 -0.0000 -0.0007 0.0005 -0.0004 -0.0005 0.0002 -0.0001 84. O 6 (d1) 0.0001 0.0001 0.0006 0.0003 0.0002 -0.0002 -0.0001 0.0003 85. O 7 (S) 0.0088 -0.0096 0.0189 -0.0368 0.0140 0.0032 0.0096 0.0143 86. O 7 (S) -0.0125 0.0145 -0.0151 0.0770 -0.0316 -0.0067 0.0002 -0.0278 87. O 7 (S) -0.0094 -0.0238 -0.0330 0.0464 -0.0306 -0.0127 -0.0120 -0.0293 88. O 7 (px) 0.0688 -0.1520 -0.1187 -0.3106 0.1129 0.0029 -0.0294 -0.0398 89. O 7 (py) -0.0258 0.0551 0.0060 0.1285 -0.0068 -0.0554 -0.0222 0.0788 90. O 7 (pz) -0.0049 0.0142 -0.0209 0.0196 -0.0518 0.1337 -0.0365 -0.0016 91. O 7 (px) 0.0400 -0.0717 -0.0534 -0.1473 0.0672 0.0035 -0.0017 -0.0308 92. O 7 (py) -0.0141 0.0271 -0.0022 0.0908 -0.0200 -0.0392 -0.0111 0.0462 93. O 7 (pz) -0.0042 0.0110 -0.0117 0.0219 -0.0357 0.0734 -0.0216 -0.0001 94. O 7 (d5) 0.0034 -0.0048 -0.0023 -0.0056 0.0010 0.0026 -0.0007 -0.0013 95. O 7 (d2) 0.0012 -0.0025 -0.0029 -0.0042 0.0014 -0.0088 0.0002 0.0002 96. O 7 (d3) -0.0008 0.0010 -0.0012 0.0019 -0.0010 0.0044 -0.0014 0.0001 97. O 7 (d4) -0.0036 0.0052 0.0032 0.0019 -0.0064 0.0007 0.0015 -0.0014 98. O 7 (d1) 0.0046 -0.0080 -0.0069 -0.0130 -0.0036 0.0006 -0.0012 -0.0032 99. O 8 (S) 0.0141 -0.0156 0.0072 0.0350 0.0334 0.0144 0.0049 0.0109 100. O 8 (S) -0.0234 0.0261 -0.0014 -0.0681 -0.0692 -0.0293 -0.0377 -0.0443 101. O 8 (S) -0.0147 -0.0278 -0.0185 -0.0029 -0.0250 -0.0121 -0.0407 -0.0513 102. O 8 (px) -0.0771 0.1920 0.0126 -0.1365 -0.2391 -0.1190 0.0865 -0.0416 103. O 8 (py) -0.0593 0.1267 0.0821 -0.2404 -0.0659 -0.1545 -0.0484 0.1650 104. O 8 (pz) -0.0256 0.0538 0.0337 -0.1166 -0.1574 0.2789 -0.0120 -0.0107 105. O 8 (px) -0.0462 0.1058 0.0032 -0.0627 -0.1178 -0.0622 0.0553 -0.0261 106. O 8 (py) -0.0255 0.0491 0.0384 -0.1239 -0.0357 -0.0908 -0.0310 0.1009 107. O 8 (pz) -0.0110 0.0203 0.0147 -0.0621 -0.0931 0.1688 -0.0061 -0.0067 108. O 8 (d5) 0.0030 -0.0055 -0.0014 0.0050 0.0033 0.0107 -0.0010 -0.0024 109. O 8 (d2) -0.0027 0.0050 0.0017 -0.0059 -0.0096 0.0101 0.0003 -0.0013 110. O 8 (d3) -0.0022 0.0038 0.0024 -0.0083 -0.0044 0.0085 -0.0009 0.0010 111. O 8 (d4) -0.0011 0.0024 -0.0021 0.0062 -0.0114 -0.0003 0.0036 -0.0050 112. O 8 (d1) -0.0063 0.0121 0.0043 -0.0129 -0.0089 -0.0098 0.0008 0.0042 113. C 9 (S) -0.0027 0.0044 0.0159 -0.0042 0.0087 0.0029 -0.0056 0.0106 114. C 9 (S) 0.0045 -0.0104 -0.0259 0.0128 -0.0220 -0.0054 0.0044 -0.0184 115. C 9 (S) 0.0031 -0.0110 -0.0246 0.0263 -0.0250 -0.0107 -0.0063 -0.0105 116. C 9 (px) 0.0080 -0.0192 -0.0322 0.0054 -0.0262 -0.0168 0.0022 -0.0129 117. C 9 (py) -0.0088 0.0241 0.0682 -0.0115 0.0341 0.0158 0.0089 0.0306 118. C 9 (pz) -0.0012 0.0042 0.0222 -0.0001 0.0098 -0.0129 0.0213 0.0143 119. C 9 (px) 0.0064 -0.0176 -0.0113 0.0124 -0.0121 -0.0004 -0.0064 -0.0001 120. C 9 (py) -0.0091 0.0198 0.0293 -0.0056 0.0152 0.0189 0.0131 0.0043 121. C 9 (pz) -0.0025 0.0035 0.0054 0.0099 0.0077 -0.0111 0.0130 0.0024 122. C 9 (d5) 0.0009 -0.0026 -0.0026 0.0017 -0.0058 -0.0001 -0.0005 -0.0014 123. C 9 (d2) 0.0013 -0.0030 -0.0029 0.0005 -0.0055 -0.0010 -0.0001 -0.0010 124. C 9 (d3) 0.0000 0.0009 0.0018 -0.0011 0.0024 -0.0007 -0.0002 0.0013 125. C 9 (d4) 0.0011 -0.0032 -0.0057 0.0017 -0.0064 -0.0026 0.0003 -0.0027 126. C 9 (d1) 0.0017 -0.0038 -0.0029 0.0015 -0.0078 -0.0020 -0.0001 -0.0009 127. H10 (S) 0.0046 -0.0122 -0.0320 0.0075 -0.0276 0.0066 -0.0157 -0.0197 128. H10 (S) 0.0046 -0.0129 -0.0133 0.0084 -0.0167 -0.0065 -0.0038 -0.0041 129. H10 (px) 0.0004 -0.0009 -0.0013 0.0003 -0.0018 -0.0011 0.0003 -0.0006 130. H10 (py) -0.0001 0.0007 0.0022 -0.0008 0.0015 0.0012 0.0004 0.0008 131. H10 (pz) 0.0004 -0.0007 -0.0016 0.0006 -0.0007 0.0002 -0.0005 -0.0011 132. H11 (S) 0.0028 -0.0068 -0.0214 0.0091 -0.0146 -0.0043 0.0024 -0.0117 133. H11 (S) 0.0040 -0.0125 -0.0040 0.0096 -0.0033 0.0115 -0.0049 0.0008 134. H11 (px) 0.0006 -0.0015 -0.0023 0.0012 -0.0017 0.0000 -0.0002 -0.0010 135. H11 (py) 0.0000 0.0006 0.0010 0.0001 0.0012 -0.0000 0.0009 -0.0001 136. H11 (pz) -0.0001 0.0007 0.0015 -0.0009 0.0005 -0.0005 0.0008 0.0008 137. H12 (S) -0.0097 0.0262 0.0618 -0.0093 0.0437 0.0117 0.0140 0.0258 138. H12 (S) -0.0061 0.0177 0.0389 -0.0132 0.0471 0.0091 -0.0004 0.0182 139. H12 (px) -0.0002 0.0003 0.0002 0.0003 0.0004 -0.0000 0.0000 -0.0001 140. H12 (py) 0.0000 -0.0000 -0.0011 -0.0005 0.0000 -0.0001 -0.0010 -0.0001 141. H12 (pz) -0.0000 0.0002 -0.0001 -0.0002 0.0002 -0.0004 0.0002 0.0003 142. C13 (S) 0.0020 -0.0049 -0.0054 -0.0093 0.0023 -0.0011 -0.0006 -0.0026 143. C13 (S) -0.0039 0.0109 0.0120 0.0212 -0.0070 0.0016 0.0023 0.0053 144. C13 (S) 0.0050 -0.0011 -0.0023 0.0415 -0.0060 0.0054 -0.0052 0.0023 145. C13 (px) 0.0091 -0.0291 -0.0335 -0.0462 0.0108 -0.0037 0.0026 -0.0073 146. C13 (py) -0.0005 0.0004 0.0056 0.0008 0.0007 0.0031 0.0044 0.0018 147. C13 (pz) -0.0014 0.0020 0.0119 0.0030 0.0017 -0.0004 0.0078 0.0053 148. C13 (px) 0.0030 -0.0090 -0.0128 -0.0245 -0.0012 -0.0041 0.0002 0.0002 149. C13 (py) 0.0037 -0.0033 0.0017 0.0030 0.0042 0.0027 -0.0025 0.0020 150. C13 (pz) 0.0038 -0.0048 -0.0005 0.0055 0.0035 0.0014 0.0000 0.0019 151. C13 (d5) 0.0001 -0.0002 -0.0008 0.0005 -0.0003 -0.0006 0.0001 -0.0001 152. C13 (d2) -0.0000 -0.0001 0.0003 -0.0008 0.0004 0.0008 -0.0002 0.0003 153. C13 (d3) 0.0003 -0.0008 -0.0003 -0.0012 0.0002 -0.0004 0.0006 -0.0006 154. C13 (d4) 0.0000 0.0001 -0.0012 -0.0001 -0.0008 -0.0004 -0.0002 -0.0002 155. C13 (d1) 0.0003 -0.0008 -0.0014 -0.0012 0.0003 -0.0003 0.0005 0.0001 156. H14 (S) 0.0002 0.0009 -0.0081 0.0070 -0.0041 -0.0025 -0.0043 -0.0025 157. H14 (S) 0.0022 -0.0037 -0.0060 -0.0020 0.0059 -0.0041 -0.0023 -0.0032 158. H14 (px) -0.0001 -0.0005 -0.0007 -0.0011 0.0001 0.0004 0.0000 -0.0001 159. H14 (py) -0.0003 0.0002 0.0002 -0.0001 -0.0001 -0.0000 0.0002 0.0001 160. H14 (pz) -0.0002 0.0004 0.0003 0.0007 -0.0000 0.0001 -0.0001 0.0000 161. H15 (S) 0.0036 -0.0143 -0.0117 -0.0255 0.0065 -0.0001 0.0074 -0.0005 162. H15 (S) 0.0019 -0.0094 -0.0079 -0.0200 0.0054 -0.0007 0.0056 -0.0024 163. H15 (px) -0.0000 -0.0000 -0.0005 -0.0008 0.0001 -0.0002 -0.0003 -0.0005 164. H15 (py) 0.0000 0.0005 0.0004 0.0013 -0.0003 0.0000 -0.0002 0.0002 165. H15 (pz) -0.0001 0.0005 0.0007 0.0007 -0.0002 -0.0000 -0.0000 0.0002 166. H16 (S) -0.0014 0.0038 0.0045 0.0075 -0.0027 0.0007 -0.0005 0.0021 167. H16 (S) 0.0006 -0.0007 0.0035 -0.0040 0.0070 0.0059 -0.0018 -0.0023 168. H16 (px) -0.0002 -0.0004 -0.0007 -0.0008 -0.0000 -0.0005 0.0001 0.0002 169. H16 (py) -0.0003 0.0005 0.0005 0.0007 -0.0003 0.0001 0.0004 0.0001 170. H16 (pz) -0.0003 0.0002 0.0005 -0.0003 -0.0001 -0.0001 0.0003 0.0002 171. H17 (S) 0.0126 -0.0408 -0.0319 0.0038 -0.0578 -0.0045 0.0085 -0.0060 172. H17 (S) 0.0111 -0.0265 -0.0193 0.0001 -0.0434 -0.0226 0.0084 -0.0033 173. H17 (px) 0.0001 0.0009 0.0011 -0.0013 0.0010 -0.0001 0.0002 0.0005 174. H17 (py) 0.0009 -0.0033 -0.0035 0.0006 -0.0073 -0.0026 -0.0002 -0.0008 175. H17 (pz) 0.0004 -0.0004 0.0004 0.0002 -0.0017 -0.0029 -0.0004 0.0003 176. H18 (S) 0.0016 -0.0070 -0.0271 -0.0050 0.0017 -0.0331 0.0070 -0.0124 177. H18 (S) 0.0019 -0.0068 -0.0077 -0.0084 0.0014 -0.0148 0.0043 -0.0036 178. H18 (px) 0.0007 -0.0000 0.0010 0.0025 0.0013 0.0011 -0.0000 -0.0001 179. H18 (py) -0.0004 0.0003 0.0004 -0.0001 0.0002 0.0001 -0.0001 -0.0004 180. H18 (pz) -0.0005 0.0009 0.0029 0.0007 -0.0002 0.0014 0.0005 0.0010 AO 9 10 11 12 13 14 15 16 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0193 0.0024 -0.0009 -0.0014 -0.0010 -0.0013 -0.0029 0.0028 2. C 1 (S) 0.0348 -0.0101 0.0040 0.0064 0.0025 0.0056 0.0036 -0.0072 3. C 1 (S) 0.0323 -0.0055 -0.0010 0.0015 0.0067 -0.0020 0.0215 -0.0360 4. C 1 (px) -0.0162 -0.0057 -0.0048 -0.0026 0.0150 -0.0230 0.0098 -0.0260 5. C 1 (py) -0.0286 0.0076 -0.0012 0.0058 -0.0089 -0.0112 -0.0001 -0.0096 6. C 1 (pz) 0.1475 -0.0103 -0.0116 -0.0145 -0.0075 -0.0005 0.0005 -0.0068 7. C 1 (px) -0.0076 0.0008 -0.0037 0.0032 -0.0086 -0.0029 0.0133 -0.0151 8. C 1 (py) -0.0021 -0.0004 0.0034 -0.0011 0.0165 0.0003 0.0084 -0.0122 9. C 1 (pz) 0.0813 -0.0068 -0.0046 -0.0087 0.0010 0.0022 0.0040 -0.0060 10. C 1 (d5) -0.0068 0.0022 0.0014 0.0016 -0.0022 -0.0003 -0.0018 0.0026 11. C 1 (d2) -0.0046 0.0014 0.0065 0.0012 0.0005 -0.0002 -0.0010 0.0034 12. C 1 (d3) -0.0087 0.0016 0.0012 0.0029 -0.0031 0.0007 0.0000 0.0003 13. C 1 (d4) 0.0010 -0.0022 0.0005 -0.0031 0.0127 -0.0016 0.0013 -0.0021 14. C 1 (d1) 0.0022 -0.0003 -0.0002 0.0007 -0.0016 0.0074 -0.0031 0.0072 15. C 2 (S) 0.0040 -0.0018 -0.0010 0.0000 0.0013 -0.0031 2.0581 -0.0881 16. C 2 (S) -0.0060 0.0026 0.0034 0.0003 -0.0021 0.0072 -0.0881 0.3194 17. C 2 (S) 0.0102 0.0030 0.0052 0.0005 -0.0042 0.0064 -0.1780 0.2495 18. C 2 (px) 0.0065 -0.0009 -0.0083 -0.0008 -0.0019 -0.0174 -0.0133 0.0289 19. C 2 (py) 0.0105 -0.0019 -0.0044 -0.0005 0.0016 -0.0127 -0.0071 0.0060 20. C 2 (pz) -0.0277 -0.0005 -0.0059 -0.0005 0.0018 -0.0086 -0.0016 0.0046 21. C 2 (px) 0.0052 -0.0026 -0.0080 -0.0016 0.0013 -0.0050 -0.0053 0.0143 22. C 2 (py) 0.0081 -0.0009 -0.0044 0.0005 0.0004 -0.0011 -0.0210 0.0209 23. C 2 (pz) -0.0172 0.0005 0.0004 0.0005 0.0015 -0.0051 0.0172 -0.0173 24. C 2 (d5) -0.0035 -0.0001 -0.0026 0.0002 -0.0004 0.0002 0.0047 -0.0055 25. C 2 (d2) -0.0016 -0.0003 -0.0011 -0.0001 0.0008 0.0019 -0.0010 0.0017 26. C 2 (d3) -0.0021 0.0001 -0.0009 0.0002 -0.0005 0.0011 -0.0006 0.0016 27. C 2 (d4) 0.0006 -0.0007 0.0001 -0.0005 0.0025 0.0012 -0.0004 0.0013 28. C 2 (d1) 0.0007 0.0003 0.0018 -0.0001 0.0003 0.0010 -0.0002 0.0010 29. C 3 (S) -0.0043 -0.0005 -0.0008 -0.0000 0.0003 0.0012 0.0129 -0.0258 30. C 3 (S) 0.0079 0.0006 0.0031 -0.0003 -0.0009 -0.0040 -0.0287 0.0542 31. C 3 (S) -0.0001 0.0000 -0.0001 -0.0012 0.0012 -0.0088 0.0160 0.0140 32. C 3 (px) 0.0110 0.0005 0.0019 0.0010 -0.0017 0.0027 -0.0068 0.0118 33. C 3 (py) -0.0107 -0.0004 -0.0031 0.0001 0.0021 0.0047 0.0542 -0.1126 34. C 3 (pz) 0.0001 -0.0003 0.0003 -0.0001 -0.0020 -0.0027 -0.0179 0.0356 35. C 3 (px) -0.0019 0.0010 0.0070 0.0009 -0.0017 -0.0021 0.0085 -0.0079 36. C 3 (py) 0.0035 0.0006 0.0000 0.0010 -0.0011 0.0021 -0.0128 0.0003 37. C 3 (pz) -0.0003 -0.0003 0.0004 -0.0004 -0.0017 -0.0011 0.0006 0.0038 38. C 3 (d5) -0.0003 0.0001 -0.0000 0.0001 -0.0001 -0.0004 -0.0002 -0.0001 39. C 3 (d2) -0.0004 0.0000 -0.0006 0.0000 0.0007 -0.0005 -0.0012 0.0018 40. C 3 (d3) 0.0004 -0.0001 0.0000 0.0000 0.0000 0.0003 0.0052 -0.0088 41. C 3 (d4) -0.0017 -0.0001 -0.0007 -0.0000 0.0001 -0.0003 0.0107 -0.0168 42. C 3 (d1) -0.0011 -0.0004 0.0005 -0.0003 -0.0003 0.0015 0.0029 -0.0053 43. C 4 (S) 0.0006 -0.0002 0.0012 -0.0052 0.0107 0.0029 -0.0016 0.0042 44. C 4 (S) 0.0038 -0.0001 -0.0018 0.0088 -0.0168 -0.0053 0.0042 -0.0141 45. C 4 (S) -0.0151 0.0048 -0.0045 0.0139 -0.0464 -0.0037 -0.0035 0.0043 46. C 4 (px) 0.0034 0.0033 0.0044 0.0061 -0.0079 0.0143 0.0044 -0.0160 47. C 4 (py) -0.0239 -0.0056 0.0027 -0.0114 0.0227 0.0013 -0.0027 0.0105 48. C 4 (pz) 0.0031 0.0099 0.0015 0.0111 0.0132 0.0036 0.0011 -0.0042 49. C 4 (px) -0.0066 0.0030 0.0072 0.0045 -0.0025 0.0048 -0.0014 0.0080 50. C 4 (py) 0.0009 -0.0034 0.0034 -0.0071 0.0199 -0.0002 0.0039 -0.0062 51. C 4 (pz) 0.0032 0.0022 0.0009 0.0015 0.0156 0.0013 0.0027 -0.0034 52. C 4 (d5) -0.0045 0.0010 0.0002 0.0009 0.0005 -0.0002 -0.0002 0.0002 53. C 4 (d2) 0.0010 0.0005 0.0001 0.0003 0.0001 -0.0003 -0.0006 0.0013 54. C 4 (d3) -0.0038 0.0004 0.0003 0.0008 0.0003 -0.0002 0.0001 -0.0004 55. C 4 (d4) -0.0049 -0.0000 -0.0002 -0.0002 -0.0001 -0.0002 0.0012 -0.0016 56. C 4 (d1) -0.0007 -0.0000 0.0005 -0.0000 -0.0006 0.0014 0.0004 -0.0001 57. O 5 (S) -0.0026 0.0010 -0.0005 0.0001 0.0006 -0.0007 -0.0023 0.0058 58. O 5 (S) 0.0070 -0.0014 0.0003 -0.0003 -0.0007 0.0013 0.0053 -0.0107 59. O 5 (S) 0.0153 -0.0015 0.0014 -0.0012 0.0035 0.0013 0.0087 -0.0210 60. O 5 (px) -0.0103 0.0034 -0.0031 0.0023 0.0029 -0.0059 0.0159 -0.0282 61. O 5 (py) 0.0209 0.0065 0.0008 0.0060 0.0023 -0.0051 -0.0164 0.0338 62. O 5 (pz) 0.0012 -0.0025 0.0032 -0.0014 -0.0034 0.0045 0.0054 -0.0109 63. O 5 (px) -0.0089 0.0017 0.0005 0.0016 -0.0007 -0.0027 0.0126 -0.0209 64. O 5 (py) 0.0119 0.0049 0.0012 0.0053 -0.0022 -0.0032 -0.0099 0.0258 65. O 5 (pz) 0.0016 -0.0019 0.0014 -0.0011 -0.0026 0.0025 0.0040 -0.0095 66. O 5 (d5) 0.0003 0.0002 0.0001 0.0002 0.0003 0.0001 -0.0000 0.0001 67. O 5 (d2) 0.0001 -0.0000 -0.0000 -0.0001 -0.0002 -0.0001 -0.0001 0.0003 68. O 5 (d3) 0.0000 0.0000 -0.0001 -0.0001 0.0002 -0.0002 -0.0002 0.0006 69. O 5 (d4) 0.0002 0.0000 0.0001 -0.0001 0.0005 -0.0004 0.0001 0.0000 70. O 5 (d1) 0.0002 -0.0001 -0.0000 0.0001 -0.0004 0.0002 0.0007 -0.0012 71. O 6 (S) 0.0003 0.0002 -0.0000 -0.0001 -0.0001 -0.0008 -0.0023 0.0051 72. O 6 (S) -0.0025 -0.0005 -0.0001 -0.0001 0.0000 0.0014 0.0050 -0.0108 73. O 6 (S) -0.0046 -0.0013 -0.0031 -0.0008 0.0007 0.0028 0.0018 -0.0076 74. O 6 (px) -0.0068 0.0005 -0.0024 0.0010 0.0013 -0.0032 0.0078 -0.0048 75. O 6 (py) 0.0008 -0.0008 0.0009 -0.0012 -0.0005 -0.0024 -0.0271 0.0490 76. O 6 (pz) -0.0008 -0.0003 -0.0003 0.0000 0.0028 0.0033 0.0107 -0.0221 77. O 6 (px) -0.0042 0.0005 -0.0020 0.0008 0.0012 -0.0015 0.0073 -0.0100 78. O 6 (py) 0.0009 -0.0006 0.0012 -0.0009 -0.0004 -0.0020 -0.0167 0.0344 79. O 6 (pz) -0.0008 -0.0002 -0.0006 0.0000 0.0027 0.0027 0.0077 -0.0162 80. O 6 (d5) -0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0004 0.0006 81. O 6 (d2) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0002 0.0006 82. O 6 (d3) -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0002 83. O 6 (d4) -0.0002 -0.0001 -0.0000 -0.0001 -0.0000 0.0001 0.0008 -0.0011 84. O 6 (d1) 0.0003 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 -0.0010 85. O 7 (S) 0.0064 0.0041 0.0028 0.0025 -0.0111 0.0099 0.0042 -0.0071 86. O 7 (S) -0.0113 -0.0093 -0.0052 -0.0042 0.0220 -0.0198 -0.0051 0.0036 87. O 7 (S) -0.0159 -0.0109 -0.0091 -0.0077 0.0302 -0.0235 0.0060 -0.0202 88. O 7 (px) -0.0229 0.0148 -0.0005 0.0080 -0.0376 0.0266 -0.0366 0.0777 89. O 7 (py) -0.0083 -0.0082 -0.0061 -0.0041 0.0315 0.0398 -0.0405 0.0897 90. O 7 (pz) 0.0734 0.0039 0.0562 -0.0050 0.0040 -0.0080 -0.0229 0.0539 91. O 7 (px) -0.0154 0.0075 -0.0045 0.0059 -0.0245 0.0109 -0.0072 0.0192 92. O 7 (py) -0.0067 -0.0061 -0.0064 -0.0033 0.0203 0.0267 -0.0237 0.0529 93. O 7 (pz) 0.0418 0.0033 0.0393 -0.0025 0.0027 -0.0073 -0.0165 0.0349 94. O 7 (d5) 0.0006 0.0004 0.0007 -0.0001 -0.0006 -0.0006 0.0016 -0.0021 95. O 7 (d2) -0.0048 0.0004 -0.0003 0.0005 -0.0002 0.0005 -0.0023 0.0035 96. O 7 (d3) 0.0022 -0.0000 0.0014 -0.0002 0.0003 0.0004 -0.0031 0.0051 97. O 7 (d4) 0.0010 -0.0002 0.0002 0.0001 -0.0002 -0.0012 0.0007 -0.0016 98. O 7 (d1) 0.0001 0.0005 0.0001 0.0000 -0.0011 0.0008 -0.0036 0.0058 99. O 8 (S) 0.0048 0.0044 -0.0059 -0.0034 -0.0022 -0.0150 0.0007 -0.0032 100. O 8 (S) -0.0194 -0.0083 0.0108 0.0067 0.0036 0.0272 -0.0028 0.0045 101. O 8 (S) -0.0243 -0.0085 0.0096 0.0050 0.0074 0.0245 0.0038 -0.0036 102. O 8 (px) -0.0182 0.0084 0.0064 0.0213 -0.0547 0.0222 -0.0101 0.0360 103. O 8 (py) -0.0123 -0.0014 0.0187 -0.0091 0.0599 -0.0033 0.0017 -0.0002 104. O 8 (pz) 0.1691 -0.0234 -0.0378 -0.0264 0.0104 0.0189 0.0015 -0.0039 105. O 8 (px) -0.0108 0.0067 0.0034 0.0132 -0.0367 0.0117 -0.0082 0.0253 106. O 8 (py) -0.0081 -0.0004 0.0112 -0.0075 0.0404 -0.0065 0.0020 -0.0022 107. O 8 (pz) 0.1012 -0.0150 -0.0268 -0.0175 0.0078 0.0114 0.0015 -0.0037 108. O 8 (d5) 0.0038 -0.0004 -0.0009 -0.0007 0.0000 -0.0001 0.0002 -0.0007 109. O 8 (d2) 0.0066 -0.0007 -0.0009 -0.0007 -0.0003 0.0009 -0.0002 0.0004 110. O 8 (d3) 0.0056 -0.0006 -0.0007 -0.0008 0.0004 0.0006 -0.0000 0.0000 111. O 8 (d4) 0.0002 -0.0001 -0.0002 0.0005 -0.0018 0.0006 -0.0002 0.0010 112. O 8 (d1) -0.0016 0.0001 0.0008 0.0005 0.0003 0.0009 -0.0003 0.0011 113. C 9 (S) 0.0006 0.0004 0.0009 0.0010 0.0005 0.0017 0.0001 -0.0012 114. C 9 (S) -0.0006 -0.0019 -0.0015 -0.0020 -0.0016 -0.0028 -0.0007 0.0009 115. C 9 (S) -0.0050 -0.0010 0.0028 -0.0014 0.0026 -0.0015 -0.0006 0.0096 116. C 9 (px) -0.0013 -0.0055 -0.0031 -0.0065 0.0030 -0.0110 -0.0005 0.0057 117. C 9 (py) 0.0152 0.0029 0.0011 0.0001 0.0023 0.0054 0.0023 -0.0062 118. C 9 (pz) -0.0056 -0.0020 -0.0018 -0.0009 0.0013 -0.0029 -0.0008 0.0029 119. C 9 (px) 0.0020 -0.0027 -0.0004 -0.0039 0.0075 -0.0051 -0.0010 0.0066 120. C 9 (py) 0.0107 0.0011 -0.0023 0.0013 -0.0054 0.0043 -0.0022 0.0004 121. C 9 (pz) -0.0075 -0.0002 0.0005 0.0011 -0.0020 -0.0007 -0.0012 0.0039 122. C 9 (d5) 0.0001 0.0003 0.0001 0.0003 0.0001 0.0004 -0.0001 -0.0001 123. C 9 (d2) -0.0002 0.0002 -0.0000 0.0003 0.0004 -0.0001 -0.0001 0.0003 124. C 9 (d3) -0.0001 -0.0000 0.0001 -0.0002 0.0001 0.0001 0.0002 -0.0004 125. C 9 (d4) -0.0011 -0.0002 -0.0000 -0.0000 -0.0003 -0.0001 -0.0002 0.0008 126. C 9 (d1) -0.0005 0.0001 0.0001 -0.0000 0.0004 0.0007 -0.0003 0.0005 127. H10 (S) 0.0035 0.0020 0.0013 0.0012 -0.0008 0.0024 0.0008 -0.0030 128. H10 (S) -0.0037 0.0024 0.0029 0.0023 0.0021 0.0005 0.0001 -0.0005 129. H10 (px) -0.0002 -0.0001 -0.0000 -0.0001 0.0001 -0.0003 -0.0000 0.0002 130. H10 (py) 0.0008 0.0001 -0.0001 -0.0000 -0.0001 0.0002 0.0002 -0.0003 131. H10 (pz) 0.0001 0.0000 0.0001 -0.0001 -0.0000 -0.0001 0.0001 -0.0002 132. H11 (S) -0.0077 -0.0003 0.0001 0.0019 -0.0024 0.0023 -0.0023 0.0026 133. H11 (S) 0.0034 -0.0018 -0.0017 -0.0017 0.0050 0.0012 -0.0004 -0.0005 134. H11 (px) -0.0001 -0.0003 -0.0002 -0.0002 0.0003 -0.0002 0.0001 -0.0001 135. H11 (py) -0.0003 0.0002 0.0001 0.0003 -0.0005 0.0002 -0.0001 0.0000 136. H11 (pz) 0.0000 -0.0000 -0.0000 -0.0001 -0.0001 -0.0001 0.0001 0.0000 137. H12 (S) 0.0107 0.0014 0.0001 -0.0005 0.0007 0.0024 0.0021 -0.0057 138. H12 (S) 0.0044 0.0011 0.0009 0.0001 0.0007 -0.0004 0.0013 -0.0029 139. H12 (px) 0.0002 -0.0001 -0.0001 -0.0002 0.0000 -0.0003 -0.0002 0.0004 140. H12 (py) -0.0003 -0.0000 0.0001 0.0000 0.0001 -0.0001 0.0001 -0.0001 141. H12 (pz) -0.0003 -0.0001 -0.0001 -0.0001 0.0001 -0.0002 -0.0001 0.0002 142. C13 (S) -0.0017 0.0001 -0.0003 0.0003 -0.0006 0.0004 0.0125 -0.0188 143. C13 (S) 0.0044 -0.0006 0.0009 -0.0009 0.0019 -0.0012 -0.0246 0.0357 144. C13 (S) 0.0020 0.0003 0.0048 0.0000 0.0034 -0.0011 0.0032 0.0094 145. C13 (px) -0.0053 -0.0007 0.0009 0.0010 0.0004 0.0043 0.0617 -0.1425 146. C13 (py) 0.0039 0.0002 0.0011 -0.0001 -0.0005 -0.0006 -0.0234 0.0505 147. C13 (pz) 0.0017 -0.0006 -0.0013 0.0001 0.0001 0.0009 -0.0144 0.0353 148. C13 (px) 0.0001 -0.0004 0.0014 -0.0003 0.0006 0.0032 0.0108 -0.0388 149. C13 (py) 0.0010 0.0008 0.0027 0.0002 0.0002 -0.0010 -0.0028 0.0124 150. C13 (pz) 0.0007 -0.0006 -0.0016 -0.0004 0.0006 0.0020 -0.0099 0.0218 151. C13 (d5) -0.0007 -0.0001 -0.0001 -0.0001 0.0002 -0.0001 0.0024 -0.0040 152. C13 (d2) 0.0009 -0.0001 0.0002 0.0001 0.0000 0.0003 0.0043 -0.0077 153. C13 (d3) -0.0005 0.0000 -0.0002 0.0000 -0.0002 -0.0003 -0.0013 0.0022 154. C13 (d4) -0.0003 0.0001 0.0001 0.0000 -0.0002 0.0005 -0.0049 0.0083 155. C13 (d1) -0.0004 -0.0001 0.0001 0.0000 -0.0000 0.0005 0.0053 -0.0094 156. H14 (S) -0.0026 -0.0001 0.0006 -0.0006 0.0015 -0.0012 0.0049 -0.0248 157. H14 (S) -0.0056 -0.0004 -0.0037 -0.0003 0.0000 0.0000 0.0042 -0.0118 158. H14 (px) 0.0002 -0.0000 0.0002 0.0000 0.0001 0.0001 0.0009 -0.0031 159. H14 (py) 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0002 0.0008 160. H14 (pz) 0.0001 -0.0000 -0.0000 -0.0000 0.0001 -0.0001 0.0001 -0.0013 161. H15 (S) 0.0008 -0.0004 0.0012 0.0006 -0.0004 0.0033 0.0109 -0.0375 162. H15 (S) -0.0020 0.0001 -0.0011 0.0009 -0.0016 0.0022 0.0123 -0.0267 163. H15 (px) -0.0003 0.0001 -0.0001 0.0001 -0.0002 0.0000 0.0011 -0.0019 164. H15 (py) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0005 0.0020 165. H15 (pz) 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0011 166. H16 (S) 0.0011 -0.0007 -0.0002 -0.0003 0.0017 -0.0003 0.0083 -0.0275 167. H16 (S) 0.0018 0.0005 0.0013 0.0005 -0.0009 -0.0023 0.0071 -0.0171 168. H16 (px) -0.0002 -0.0001 -0.0001 -0.0000 0.0002 0.0003 0.0019 -0.0038 169. H16 (py) 0.0001 -0.0001 -0.0000 -0.0000 0.0001 -0.0000 -0.0005 -0.0001 170. H16 (pz) 0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0008 171. H17 (S) -0.0067 0.0099 0.0014 0.0153 0.0028 0.0012 0.0026 -0.0102 172. H17 (S) -0.0107 0.0046 0.0013 0.0055 0.0029 0.0009 -0.0020 0.0003 173. H17 (px) 0.0000 0.0000 -0.0000 0.0000 -0.0002 0.0003 -0.0002 -0.0004 174. H17 (py) -0.0004 -0.0003 -0.0001 -0.0004 0.0008 0.0000 0.0003 0.0001 175. H17 (pz) -0.0007 -0.0004 0.0000 -0.0010 0.0006 0.0000 -0.0002 0.0010 176. H18 (S) -0.0321 0.0004 -0.0093 0.0001 0.0004 -0.0001 -0.0712 0.1463 177. H18 (S) -0.0128 -0.0007 -0.0086 -0.0002 0.0007 0.0007 -0.0027 0.0117 178. H18 (px) 0.0002 -0.0000 -0.0001 -0.0001 0.0000 -0.0005 -0.0016 0.0026 179. H18 (py) 0.0001 -0.0000 -0.0001 -0.0000 0.0001 -0.0004 0.0003 -0.0000 180. H18 (pz) 0.0016 -0.0001 0.0000 0.0000 -0.0001 -0.0001 0.0118 -0.0175 AO 17 18 19 20 21 22 23 24 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0062 -0.0136 -0.0054 -0.0020 -0.0250 0.0034 0.0022 -0.0001 2. C 1 (S) -0.0031 0.0381 0.0106 0.0025 0.0404 -0.0021 -0.0037 -0.0005 3. C 1 (S) -0.0110 0.0741 0.0202 -0.0057 0.0475 0.0043 -0.0073 0.0008 4. C 1 (px) -0.0225 0.0644 0.0232 0.0189 0.0170 0.0176 0.0148 -0.0020 5. C 1 (py) 0.0057 -0.0027 -0.0025 0.0013 -0.0160 0.0033 -0.0032 -0.0011 6. C 1 (pz) 0.0153 0.0044 0.0121 -0.0245 -0.0071 0.0166 -0.0197 -0.0063 7. C 1 (px) -0.0163 0.0215 0.0057 0.0167 0.0200 0.0021 0.0087 0.0022 8. C 1 (py) -0.0023 0.0064 -0.0123 -0.0076 0.0108 -0.0061 -0.0041 -0.0003 9. C 1 (pz) 0.0102 0.0065 0.0105 -0.0277 0.0052 0.0081 -0.0172 -0.0035 10. C 1 (d5) 0.0030 -0.0009 -0.0019 -0.0005 -0.0026 -0.0009 0.0005 -0.0001 11. C 1 (d2) 0.0052 -0.0083 -0.0044 -0.0059 -0.0080 -0.0044 0.0004 -0.0026 12. C 1 (d3) 0.0005 -0.0008 -0.0005 -0.0005 -0.0016 0.0005 0.0005 0.0002 13. C 1 (d4) -0.0042 -0.0019 0.0016 0.0018 0.0013 0.0004 0.0015 -0.0004 14. C 1 (d1) 0.0064 -0.0174 -0.0127 -0.0086 -0.0050 -0.0011 -0.0051 0.0002 15. C 2 (S) -0.1780 -0.0133 -0.0071 -0.0016 -0.0053 -0.0210 0.0172 0.0047 16. C 2 (S) 0.2495 0.0289 0.0060 0.0046 0.0143 0.0209 -0.0173 -0.0055 17. C 2 (S) 0.3423 0.0505 0.0853 -0.0723 0.0177 0.0851 -0.0804 -0.0062 18. C 2 (px) 0.0505 0.3842 -0.0545 -0.0378 0.1800 -0.0407 -0.0237 0.0022 19. C 2 (py) 0.0853 -0.0545 0.3807 -0.0282 -0.0407 0.1546 -0.0345 0.0011 20. C 2 (pz) -0.0723 -0.0378 -0.0282 0.4109 -0.0273 -0.0203 0.1700 0.0187 21. C 2 (px) 0.0177 0.1800 -0.0407 -0.0273 0.1085 -0.0255 -0.0161 0.0009 22. C 2 (py) 0.0851 -0.0407 0.1546 -0.0203 -0.0255 0.0871 -0.0292 0.0016 23. C 2 (pz) -0.0804 -0.0237 -0.0345 0.1700 -0.0161 -0.0292 0.0843 0.0060 24. C 2 (d5) -0.0062 0.0022 0.0011 0.0187 0.0009 0.0016 0.0060 0.0030 25. C 2 (d2) -0.0017 -0.0160 -0.0025 -0.0115 -0.0044 0.0014 -0.0038 -0.0005 26. C 2 (d3) -0.0008 -0.0041 -0.0150 0.0007 0.0001 -0.0039 -0.0004 0.0004 27. C 2 (d4) 0.0032 0.0021 -0.0163 0.0001 0.0025 -0.0030 -0.0004 -0.0002 28. C 2 (d1) -0.0040 -0.0205 -0.0147 -0.0024 -0.0086 -0.0038 0.0011 -0.0009 29. C 3 (S) 0.0032 0.0126 -0.0681 0.0279 0.0081 -0.0111 0.0068 0.0039 30. C 3 (S) 0.0091 -0.0300 0.1545 -0.0703 -0.0093 0.0280 -0.0232 -0.0072 31. C 3 (S) -0.0336 -0.0330 0.1380 -0.0377 -0.0117 0.0213 -0.0033 -0.0044 32. C 3 (px) 0.0128 0.0087 0.0383 -0.0133 0.0327 0.0118 -0.0072 -0.0006 33. C 3 (py) -0.1328 0.0524 -0.2680 0.1291 0.0510 -0.1081 0.0588 0.0066 34. C 3 (pz) 0.0407 -0.0210 0.1069 -0.0010 -0.0091 0.0454 -0.0085 -0.0086 35. C 3 (px) -0.0268 -0.0061 -0.0084 0.0030 -0.0151 -0.0128 0.0122 -0.0029 36. C 3 (py) 0.0684 0.0146 -0.0378 0.0070 0.0038 0.0170 -0.0166 0.0009 37. C 3 (pz) -0.0151 -0.0034 0.0239 0.0031 0.0066 -0.0009 0.0032 -0.0045 38. C 3 (d5) 0.0048 -0.0033 0.0056 0.0099 -0.0030 0.0034 0.0022 0.0010 39. C 3 (d2) 0.0045 0.0044 0.0027 -0.0015 0.0072 0.0034 -0.0009 -0.0002 40. C 3 (d3) -0.0139 0.0061 -0.0114 -0.0111 0.0045 -0.0071 -0.0015 -0.0009 41. C 3 (d4) -0.0464 0.0079 -0.0227 0.0132 0.0025 -0.0199 0.0156 0.0005 42. C 3 (d1) -0.0037 -0.0143 -0.0013 0.0036 -0.0048 0.0002 0.0013 -0.0002 43. C 4 (S) -0.0035 -0.0044 0.0027 0.0011 0.0014 -0.0039 0.0027 -0.0002 44. C 4 (S) 0.0043 0.0160 -0.0105 -0.0042 -0.0080 0.0062 -0.0034 0.0002 45. C 4 (S) -0.0037 -0.0129 -0.0107 -0.0022 -0.0225 0.0010 0.0010 0.0006 46. C 4 (px) 0.0129 0.0133 -0.0111 -0.0024 -0.0018 0.0052 -0.0090 -0.0007 47. C 4 (py) 0.0107 -0.0111 -0.0132 0.0018 -0.0067 -0.0049 0.0028 0.0003 48. C 4 (pz) -0.0022 0.0024 -0.0018 -0.0215 -0.0167 0.0217 -0.0023 0.0014 49. C 4 (px) 0.0225 -0.0018 -0.0067 0.0168 -0.0169 0.0030 0.0030 -0.0018 50. C 4 (py) -0.0010 0.0052 -0.0049 -0.0217 0.0030 -0.0053 -0.0069 -0.0010 51. C 4 (pz) 0.0010 0.0090 -0.0028 -0.0023 -0.0030 0.0069 0.0000 0.0010 52. C 4 (d5) 0.0005 0.0007 -0.0003 0.0014 0.0018 0.0010 0.0010 0.0005 53. C 4 (d2) 0.0004 -0.0020 0.0010 -0.0010 -0.0027 0.0005 -0.0005 -0.0000 54. C 4 (d3) -0.0038 0.0005 -0.0021 0.0007 -0.0001 -0.0025 0.0010 0.0000 55. C 4 (d4) -0.0081 0.0000 -0.0047 0.0021 -0.0020 -0.0042 0.0030 0.0000 56. C 4 (d1) 0.0026 -0.0010 -0.0019 -0.0004 -0.0008 -0.0006 -0.0012 0.0000 57. O 5 (S) -0.0072 -0.0058 0.0099 -0.0030 0.0037 -0.0047 -0.0001 0.0000 58. O 5 (S) 0.0055 0.0129 -0.0240 0.0098 0.0077 0.0015 0.0032 0.0003 59. O 5 (S) -0.0131 0.0239 -0.0470 0.0116 0.0164 -0.0076 0.0101 0.0002 60. O 5 (px) -0.1415 0.0244 -0.0816 0.0254 -0.0039 -0.0723 0.0413 -0.0003 61. O 5 (py) 0.1122 -0.0239 0.0752 -0.0306 -0.0071 0.0675 -0.0363 0.0006 62. O 5 (pz) -0.0316 0.0127 -0.0241 -0.0136 -0.0386 -0.0321 -0.0079 -0.0049 63. O 5 (px) -0.0975 0.0154 -0.0656 0.0168 -0.0044 -0.0546 0.0292 -0.0009 64. O 5 (py) 0.0745 -0.0253 0.0634 -0.0190 -0.0114 0.0479 -0.0232 0.0002 65. O 5 (pz) -0.0230 0.0118 -0.0196 -0.0126 -0.0247 -0.0236 -0.0068 -0.0027 66. O 5 (d5) 0.0011 0.0004 0.0006 -0.0003 -0.0004 0.0009 -0.0004 0.0000 67. O 5 (d2) -0.0014 -0.0004 0.0013 0.0003 -0.0004 -0.0005 0.0003 -0.0003 68. O 5 (d3) 0.0010 -0.0005 0.0005 0.0002 0.0014 0.0006 0.0001 0.0002 69. O 5 (d4) 0.0000 -0.0004 -0.0004 0.0009 -0.0001 -0.0002 0.0003 -0.0000 70. O 5 (d1) 0.0026 0.0011 -0.0023 0.0016 0.0014 0.0006 -0.0003 0.0002 71. O 6 (S) 0.0005 0.0026 0.0093 -0.0047 0.0076 -0.0031 -0.0023 -0.0003 72. O 6 (S) 0.0034 -0.0050 -0.0232 0.0122 -0.0267 0.0071 0.0058 0.0005 73. O 6 (S) 0.0061 -0.0057 -0.0278 0.0125 -0.0339 0.0103 0.0061 0.0013 74. O 6 (px) -0.1210 -0.0016 -0.0128 0.0066 -0.0321 -0.0280 0.0466 -0.0020 75. O 6 (py) 0.2627 -0.0002 0.0956 -0.0613 -0.0223 0.1180 -0.0868 -0.0037 76. O 6 (pz) -0.0733 0.0148 -0.0369 -0.0123 0.0577 -0.0269 0.0105 -0.0099 77. O 6 (px) -0.0907 -0.0017 -0.0232 0.0114 -0.0179 -0.0249 0.0347 -0.0008 78. O 6 (py) 0.1727 0.0004 0.0749 -0.0456 -0.0127 0.0796 -0.0588 -0.0028 79. O 6 (pz) -0.0487 0.0106 -0.0313 -0.0128 0.0386 -0.0184 0.0057 -0.0061 80. O 6 (d5) 0.0013 -0.0004 0.0013 -0.0003 -0.0005 0.0013 -0.0003 -0.0002 81. O 6 (d2) 0.0012 -0.0004 0.0007 -0.0006 -0.0019 0.0005 -0.0001 0.0003 82. O 6 (d3) 0.0031 -0.0001 -0.0003 -0.0001 -0.0017 0.0008 -0.0008 0.0003 83. O 6 (d4) 0.0048 0.0012 -0.0029 0.0010 0.0009 0.0007 -0.0015 0.0001 84. O 6 (d1) -0.0042 0.0002 -0.0017 0.0007 0.0015 -0.0025 0.0010 0.0001 85. O 7 (S) 0.0460 0.0262 0.0202 0.0132 -0.0051 0.0073 -0.0072 0.0023 86. O 7 (S) -0.0692 -0.0560 -0.0432 -0.0306 -0.0019 -0.0161 0.0050 -0.0050 87. O 7 (S) -0.1102 -0.0570 -0.0400 -0.0120 0.0016 -0.0213 0.0171 -0.0035 88. O 7 (px) 0.0323 -0.1566 -0.1351 -0.0852 -0.0622 -0.0389 -0.0334 -0.0026 89. O 7 (py) 0.0556 -0.1689 -0.1452 -0.0887 -0.0443 -0.0091 -0.0407 -0.0026 90. O 7 (pz) 0.0539 -0.0951 -0.0843 -0.0569 -0.0856 -0.0552 0.0058 -0.0329 91. O 7 (px) -0.0082 -0.0728 -0.0575 -0.0248 -0.0248 -0.0161 -0.0078 0.0009 92. O 7 (py) 0.0214 -0.0944 -0.1107 -0.0456 -0.0193 -0.0148 -0.0197 -0.0003 93. O 7 (pz) 0.0395 -0.0477 -0.0475 -0.0465 -0.0504 -0.0360 0.0010 -0.0226 94. O 7 (d5) -0.0021 -0.0009 0.0004 0.0067 -0.0018 -0.0010 0.0032 -0.0000 95. O 7 (d2) 0.0000 -0.0022 -0.0046 0.0037 -0.0002 -0.0016 0.0017 0.0005 96. O 7 (d3) 0.0031 -0.0078 -0.0042 0.0010 -0.0044 -0.0013 0.0010 -0.0008 97. O 7 (d4) -0.0022 0.0111 -0.0019 0.0019 0.0050 -0.0024 0.0012 -0.0000 98. O 7 (d1) 0.0043 -0.0047 -0.0022 -0.0046 -0.0019 -0.0004 -0.0020 -0.0002 99. O 8 (S) 0.0019 0.0058 0.0038 0.0020 0.0000 0.0022 -0.0000 -0.0000 100. O 8 (S) 0.0005 -0.0105 -0.0072 -0.0040 -0.0083 -0.0027 -0.0004 -0.0003 101. O 8 (S) -0.0054 -0.0095 -0.0095 0.0008 -0.0122 0.0002 0.0034 -0.0011 102. O 8 (px) 0.0164 -0.0563 -0.0412 -0.0277 0.0000 -0.0170 -0.0084 0.0016 103. O 8 (py) 0.0022 0.0039 0.0073 0.0038 0.0185 -0.0208 0.0030 -0.0016 104. O 8 (pz) -0.0111 0.0025 -0.0017 0.0138 0.0364 0.0148 -0.0186 0.0082 105. O 8 (px) 0.0133 -0.0429 -0.0307 -0.0223 -0.0059 -0.0105 -0.0069 0.0001 106. O 8 (py) 0.0001 0.0081 0.0099 0.0063 0.0109 -0.0113 0.0043 -0.0014 107. O 8 (pz) -0.0119 0.0027 -0.0036 0.0185 0.0252 0.0094 -0.0083 0.0067 108. O 8 (d5) -0.0002 0.0006 0.0004 0.0001 -0.0002 0.0009 -0.0003 -0.0000 109. O 8 (d2) 0.0002 -0.0005 -0.0003 -0.0003 0.0009 0.0002 -0.0008 0.0001 110. O 8 (d3) 0.0001 0.0001 0.0002 0.0002 0.0010 0.0002 -0.0006 0.0001 111. O 8 (d4) 0.0001 -0.0012 -0.0011 -0.0007 -0.0000 0.0001 -0.0001 0.0000 112. O 8 (d1) 0.0003 -0.0011 -0.0010 -0.0002 0.0010 -0.0013 0.0000 0.0001 113. C 9 (S) 0.0071 0.0014 0.0023 -0.0015 0.0043 0.0008 -0.0031 0.0001 114. C 9 (S) -0.0138 -0.0025 -0.0079 0.0009 -0.0151 -0.0028 0.0059 -0.0002 115. C 9 (S) -0.0061 -0.0054 -0.0161 0.0247 -0.0194 -0.0089 0.0145 -0.0010 116. C 9 (px) -0.0167 -0.0050 -0.0064 0.0074 0.0003 -0.0139 0.0089 0.0001 117. C 9 (py) -0.0077 0.0069 0.0008 0.0004 0.0007 0.0041 0.0022 0.0000 118. C 9 (pz) -0.0024 -0.0022 0.0002 0.0056 0.0075 -0.0010 0.0062 -0.0003 119. C 9 (px) 0.0013 -0.0031 0.0060 0.0139 -0.0019 -0.0003 0.0066 -0.0001 120. C 9 (py) -0.0016 -0.0028 -0.0022 -0.0046 0.0021 0.0040 -0.0021 0.0006 121. C 9 (pz) -0.0002 -0.0041 -0.0056 0.0030 0.0007 -0.0022 0.0041 -0.0006 122. C 9 (d5) -0.0004 -0.0002 -0.0009 -0.0011 -0.0007 0.0002 -0.0003 0.0000 123. C 9 (d2) -0.0001 -0.0002 -0.0008 -0.0004 -0.0008 0.0004 0.0002 0.0001 124. C 9 (d3) -0.0011 0.0004 -0.0003 0.0005 0.0001 -0.0008 0.0004 -0.0001 125. C 9 (d4) 0.0011 -0.0010 -0.0011 0.0003 -0.0005 -0.0002 -0.0000 0.0000 126. C 9 (d1) 0.0010 -0.0010 -0.0003 -0.0009 -0.0003 0.0005 -0.0005 -0.0000 127. H10 (S) -0.0048 0.0016 -0.0055 -0.0061 -0.0144 0.0012 -0.0027 0.0003 128. H10 (S) 0.0044 0.0012 0.0017 -0.0058 -0.0045 0.0046 -0.0016 -0.0004 129. H10 (px) -0.0002 -0.0001 -0.0002 0.0001 0.0000 -0.0002 0.0002 0.0000 130. H10 (py) -0.0004 0.0002 0.0001 0.0001 0.0001 0.0002 0.0001 0.0000 131. H10 (pz) -0.0004 0.0001 0.0001 -0.0001 -0.0011 0.0002 0.0001 -0.0000 132. H11 (S) 0.0130 -0.0035 0.0033 -0.0025 -0.0048 0.0075 -0.0034 -0.0003 133. H11 (S) 0.0112 0.0023 0.0114 0.0032 0.0033 0.0095 -0.0030 0.0005 134. H11 (px) -0.0009 0.0002 -0.0002 0.0004 -0.0004 -0.0002 0.0004 0.0000 135. H11 (py) 0.0004 -0.0002 0.0003 -0.0002 -0.0006 0.0006 0.0000 -0.0000 136. H11 (pz) -0.0004 -0.0001 -0.0003 0.0002 0.0005 -0.0005 0.0002 0.0000 137. H12 (S) -0.0140 0.0061 -0.0007 0.0039 -0.0038 0.0020 0.0066 -0.0002 138. H12 (S) 0.0012 0.0040 0.0115 0.0014 -0.0007 0.0049 0.0004 -0.0003 139. H12 (px) 0.0001 -0.0002 0.0002 -0.0001 -0.0001 -0.0000 0.0000 -0.0000 140. H12 (py) 0.0005 0.0002 0.0001 -0.0001 0.0008 -0.0004 -0.0004 0.0000 141. H12 (pz) 0.0001 -0.0000 0.0001 0.0003 0.0007 -0.0003 0.0001 0.0000 142. C13 (S) -0.0317 -0.0533 0.0232 0.0188 -0.0296 0.0080 0.0148 0.0045 143. C13 (S) 0.0772 0.1119 -0.0491 -0.0469 0.0719 -0.0242 -0.0338 -0.0073 144. C13 (S) 0.0239 0.0440 -0.0462 -0.0136 0.0184 -0.0216 -0.0079 -0.0052 145. C13 (px) -0.1075 -0.2573 0.1262 0.0882 -0.1095 0.0598 0.0413 0.0004 146. C13 (py) 0.0587 0.1158 -0.0239 -0.0313 0.0514 0.0149 -0.0181 -0.0001 147. C13 (pz) 0.0173 0.0799 -0.0266 -0.0142 0.0612 -0.0154 0.0074 -0.0127 148. C13 (px) -0.0081 -0.0947 0.0537 0.0137 -0.0339 0.0282 0.0014 -0.0013 149. C13 (py) -0.0017 0.0431 -0.0308 -0.0059 0.0135 -0.0086 0.0030 -0.0005 150. C13 (pz) 0.0200 0.0235 -0.0068 -0.0080 0.0189 0.0002 -0.0010 -0.0047 151. C13 (d5) -0.0039 -0.0054 -0.0003 0.0111 -0.0035 0.0001 0.0039 0.0010 152. C13 (d2) -0.0033 -0.0066 0.0066 -0.0114 -0.0024 0.0030 -0.0043 -0.0006 153. C13 (d3) 0.0022 0.0045 0.0004 0.0050 0.0020 0.0009 0.0015 0.0003 154. C13 (d4) 0.0064 0.0063 -0.0106 -0.0016 0.0031 -0.0028 -0.0011 -0.0000 155. C13 (d1) -0.0089 -0.0095 -0.0039 0.0059 -0.0037 -0.0011 0.0032 0.0002 156. H14 (S) 0.0064 -0.0400 0.0055 0.0278 -0.0292 0.0042 -0.0065 0.0092 157. H14 (S) -0.0161 -0.0322 0.0032 0.0532 -0.0220 0.0032 0.0159 0.0077 158. H14 (px) -0.0025 -0.0068 0.0039 0.0019 -0.0029 0.0017 0.0012 -0.0002 159. H14 (py) 0.0010 0.0033 -0.0008 -0.0002 0.0014 0.0004 -0.0002 0.0001 160. H14 (pz) 0.0020 0.0011 -0.0002 -0.0018 0.0010 -0.0002 -0.0019 0.0001 161. H15 (S) -0.0015 -0.0298 0.0221 0.0049 0.0099 0.0234 0.0015 -0.0079 162. H15 (S) -0.0329 -0.0310 0.0015 0.0089 -0.0066 0.0048 0.0103 -0.0019 163. H15 (px) -0.0028 -0.0069 0.0032 0.0022 -0.0045 0.0010 0.0010 0.0006 164. H15 (py) -0.0011 0.0027 -0.0029 -0.0010 -0.0001 -0.0012 0.0001 0.0004 165. H15 (pz) -0.0000 0.0020 -0.0010 -0.0017 0.0011 -0.0008 -0.0002 -0.0002 166. H16 (S) -0.0124 -0.0399 0.0196 -0.0064 -0.0001 -0.0159 -0.0006 -0.0081 167. H16 (S) -0.0147 -0.0288 0.0342 -0.0096 -0.0119 0.0022 0.0005 -0.0035 168. H16 (px) -0.0033 -0.0069 0.0029 0.0033 -0.0029 0.0018 0.0015 0.0002 169. H16 (py) 0.0020 0.0025 -0.0013 -0.0001 0.0029 -0.0014 -0.0004 -0.0006 170. H16 (pz) -0.0002 0.0029 -0.0000 -0.0014 0.0015 0.0004 0.0000 -0.0002 171. H17 (S) 0.0037 0.0074 -0.0040 -0.0150 -0.0153 0.0248 -0.0016 0.0021 172. H17 (S) 0.0022 0.0009 -0.0020 0.0010 -0.0006 0.0088 0.0029 0.0015 173. H17 (px) -0.0000 0.0004 -0.0004 0.0009 0.0006 -0.0001 0.0001 0.0001 174. H17 (py) -0.0000 -0.0002 -0.0003 0.0004 0.0002 -0.0002 0.0001 0.0000 175. H17 (pz) -0.0004 -0.0012 0.0008 0.0015 0.0012 -0.0013 0.0005 -0.0000 176. H18 (S) 0.0490 -0.0494 -0.0181 0.3577 -0.0279 0.0006 0.1347 0.0184 177. H18 (S) -0.0156 -0.0222 -0.0110 0.1334 -0.0094 -0.0000 0.0488 0.0112 178. H18 (px) 0.0021 0.0075 -0.0017 0.0016 0.0028 -0.0009 0.0005 0.0000 179. H18 (py) 0.0024 -0.0022 0.0102 0.0006 -0.0016 0.0041 -0.0005 0.0001 180. H18 (pz) -0.0110 0.0031 0.0001 -0.0165 0.0015 -0.0009 -0.0058 -0.0003 AO 25 26 27 28 29 30 31 32 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0013 0.0009 -0.0012 0.0023 -0.0022 0.0031 0.0035 -0.0039 2. C 1 (S) -0.0032 -0.0026 0.0043 -0.0053 0.0031 -0.0068 -0.0116 0.0094 3. C 1 (S) -0.0037 -0.0031 0.0026 -0.0066 0.0035 -0.0116 -0.0093 0.0246 4. C 1 (px) -0.0030 -0.0072 0.0147 -0.0080 0.0039 -0.0094 -0.0246 0.0004 5. C 1 (py) 0.0023 0.0038 -0.0006 0.0012 0.0041 -0.0121 -0.0170 0.0167 6. C 1 (pz) -0.0032 -0.0022 -0.0002 0.0023 -0.0014 0.0059 -0.0056 0.0075 7. C 1 (px) -0.0013 -0.0006 -0.0006 -0.0028 0.0021 -0.0033 0.0014 0.0044 8. C 1 (py) 0.0012 -0.0005 0.0048 -0.0007 0.0040 -0.0115 -0.0138 0.0046 9. C 1 (pz) -0.0016 -0.0021 0.0006 0.0007 -0.0043 0.0079 -0.0001 0.0110 10. C 1 (d5) -0.0003 0.0001 -0.0007 0.0003 -0.0005 0.0006 0.0000 0.0005 11. C 1 (d2) -0.0011 -0.0009 0.0001 0.0018 -0.0008 0.0031 -0.0001 0.0019 12. C 1 (d3) -0.0001 0.0002 -0.0005 -0.0001 -0.0000 -0.0003 -0.0012 0.0010 13. C 1 (d4) 0.0008 -0.0005 0.0025 0.0003 0.0003 -0.0009 0.0012 -0.0017 14. C 1 (d1) 0.0019 0.0011 0.0012 0.0010 0.0012 -0.0040 -0.0088 0.0027 15. C 2 (S) -0.0010 -0.0006 -0.0004 -0.0002 0.0129 -0.0287 0.0160 -0.0068 16. C 2 (S) 0.0017 0.0016 0.0013 0.0010 -0.0258 0.0542 0.0140 0.0118 17. C 2 (S) -0.0017 -0.0008 0.0032 -0.0040 0.0032 0.0091 -0.0336 0.0128 18. C 2 (px) -0.0160 -0.0041 0.0021 -0.0205 0.0126 -0.0300 -0.0330 0.0087 19. C 2 (py) -0.0025 -0.0150 -0.0163 -0.0147 -0.0681 0.1545 0.1380 0.0383 20. C 2 (pz) -0.0115 0.0007 0.0001 -0.0024 0.0279 -0.0703 -0.0377 -0.0133 21. C 2 (px) -0.0044 0.0001 0.0025 -0.0086 0.0081 -0.0093 -0.0117 0.0327 22. C 2 (py) 0.0014 -0.0039 -0.0030 -0.0038 -0.0111 0.0280 0.0213 0.0118 23. C 2 (pz) -0.0038 -0.0004 -0.0004 0.0011 0.0068 -0.0232 -0.0033 -0.0072 24. C 2 (d5) -0.0005 0.0004 -0.0002 -0.0009 0.0039 -0.0072 -0.0044 -0.0006 25. C 2 (d2) 0.0029 0.0006 0.0005 0.0010 -0.0009 0.0011 0.0023 -0.0029 26. C 2 (d3) 0.0006 0.0019 0.0003 0.0010 0.0053 -0.0099 -0.0069 -0.0019 27. C 2 (d4) 0.0005 0.0003 0.0035 0.0007 0.0075 -0.0138 -0.0147 -0.0054 28. C 2 (d1) 0.0010 0.0010 0.0007 0.0041 0.0027 -0.0046 -0.0059 0.0100 29. C 3 (S) -0.0009 0.0053 0.0075 0.0027 2.0578 -0.1042 -0.1018 -0.0121 30. C 3 (S) 0.0011 -0.0099 -0.0138 -0.0046 -0.1042 0.3613 0.2033 0.0256 31. C 3 (S) 0.0023 -0.0069 -0.0147 -0.0059 -0.1018 0.2033 0.1641 -0.0073 32. C 3 (px) -0.0029 -0.0019 -0.0054 0.0100 -0.0121 0.0256 -0.0073 0.3942 33. C 3 (py) -0.0041 0.0132 0.0114 0.0100 0.0066 -0.0146 -0.0803 0.0271 34. C 3 (pz) -0.0012 0.0065 -0.0081 -0.0041 -0.0016 0.0018 0.0339 -0.0160 35. C 3 (px) -0.0028 -0.0011 -0.0009 0.0029 0.0096 -0.0235 -0.0096 0.0273 36. C 3 (py) -0.0015 0.0052 0.0057 0.0015 0.0478 -0.0820 -0.0722 -0.0237 37. C 3 (pz) -0.0010 0.0038 -0.0049 -0.0007 -0.0193 0.0348 0.0322 0.0162 38. C 3 (d5) -0.0005 -0.0004 -0.0000 -0.0000 0.0024 -0.0101 -0.0054 0.0057 39. C 3 (d2) 0.0001 0.0003 0.0002 -0.0005 0.0009 -0.0040 0.0010 -0.0048 40. C 3 (d3) 0.0003 0.0008 0.0002 0.0000 0.0014 -0.0064 -0.0015 -0.0026 41. C 3 (d4) -0.0001 -0.0003 -0.0001 -0.0006 -0.0010 0.0025 0.0067 -0.0150 42. C 3 (d1) 0.0003 0.0002 -0.0002 0.0014 -0.0013 0.0056 -0.0020 0.0230 43. C 4 (S) 0.0006 -0.0001 0.0012 0.0004 -0.0029 0.0036 0.0215 -0.0098 44. C 4 (S) -0.0013 0.0004 -0.0016 -0.0001 0.0028 -0.0072 -0.0360 0.0260 45. C 4 (S) -0.0004 0.0038 -0.0081 0.0026 0.0062 -0.0031 -0.0110 0.0225 46. C 4 (px) -0.0020 0.0005 -0.0000 0.0010 0.0136 -0.0381 -0.0741 0.0644 47. C 4 (py) 0.0010 -0.0021 0.0047 0.0019 0.0054 -0.0106 -0.0202 0.0232 48. C 4 (pz) 0.0010 -0.0007 0.0021 -0.0004 -0.0020 0.0025 -0.0057 -0.0189 49. C 4 (px) -0.0027 -0.0001 0.0020 0.0008 0.0250 -0.0404 -0.0475 0.0170 50. C 4 (py) 0.0005 -0.0025 0.0042 0.0006 -0.0034 0.0021 -0.0043 0.0176 51. C 4 (pz) 0.0005 -0.0010 0.0030 -0.0012 0.0022 -0.0037 -0.0073 -0.0148 52. C 4 (d5) 0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0005 0.0008 0.0020 53. C 4 (d2) 0.0001 0.0002 -0.0001 0.0001 -0.0013 0.0032 0.0037 -0.0030 54. C 4 (d3) 0.0002 0.0003 0.0001 -0.0003 -0.0009 0.0026 0.0031 -0.0072 55. C 4 (d4) 0.0001 -0.0001 0.0002 -0.0005 -0.0012 0.0043 0.0026 -0.0147 56. C 4 (d1) -0.0001 0.0003 -0.0005 0.0005 0.0023 -0.0053 -0.0066 0.0080 57. O 5 (S) -0.0006 0.0002 0.0007 0.0015 0.0088 -0.0096 0.0189 0.0368 58. O 5 (S) 0.0006 0.0001 -0.0011 -0.0015 -0.0125 0.0145 -0.0151 -0.0770 59. O 5 (S) -0.0002 0.0001 0.0003 0.0007 -0.0094 -0.0238 -0.0330 -0.0464 60. O 5 (px) 0.0018 0.0013 0.0015 -0.0082 -0.0688 0.1520 0.1187 -0.3106 61. O 5 (py) 0.0014 0.0033 -0.0017 0.0042 0.0258 -0.0551 -0.0060 0.1285 62. O 5 (pz) -0.0006 0.0049 -0.0012 -0.0007 -0.0048 0.0141 -0.0209 -0.0195 63. O 5 (px) 0.0000 0.0008 0.0015 -0.0027 -0.0400 0.0717 0.0534 -0.1473 64. O 5 (py) 0.0009 0.0017 -0.0028 0.0028 0.0141 -0.0271 0.0022 0.0908 65. O 5 (pz) 0.0000 0.0031 -0.0004 -0.0007 -0.0042 0.0110 -0.0118 -0.0218 66. O 5 (d5) -0.0000 0.0001 0.0000 0.0002 0.0034 -0.0048 -0.0023 0.0056 67. O 5 (d2) -0.0000 0.0002 -0.0002 -0.0002 -0.0012 0.0025 0.0029 -0.0042 68. O 5 (d3) 0.0001 -0.0001 0.0001 0.0001 0.0008 -0.0010 0.0012 0.0019 69. O 5 (d4) -0.0000 0.0001 -0.0000 0.0001 -0.0036 0.0052 0.0032 -0.0019 70. O 5 (d1) -0.0002 0.0003 0.0001 0.0005 0.0046 -0.0080 -0.0069 0.0130 71. O 6 (S) -0.0000 0.0004 0.0014 -0.0019 0.0141 -0.0156 0.0072 -0.0350 72. O 6 (S) 0.0003 -0.0003 -0.0015 0.0020 -0.0234 0.0261 -0.0014 0.0681 73. O 6 (S) 0.0024 0.0006 -0.0001 -0.0011 -0.0147 -0.0278 -0.0186 0.0029 74. O 6 (px) 0.0033 0.0001 -0.0010 -0.0066 0.0771 -0.1920 -0.0126 -0.1365 75. O 6 (py) -0.0000 0.0059 0.0042 -0.0082 0.0593 -0.1267 -0.0821 -0.2405 76. O 6 (pz) -0.0008 0.0103 -0.0032 0.0044 -0.0255 0.0537 0.0336 0.1165 77. O 6 (px) 0.0022 0.0004 -0.0006 -0.0030 0.0462 -0.1058 -0.0032 -0.0627 78. O 6 (py) -0.0004 0.0027 0.0012 -0.0048 0.0255 -0.0492 -0.0385 -0.1239 79. O 6 (pz) 0.0001 0.0066 -0.0009 0.0027 -0.0110 0.0202 0.0146 0.0620 80. O 6 (d5) 0.0000 0.0003 -0.0000 -0.0002 0.0030 -0.0055 -0.0014 -0.0051 81. O 6 (d2) 0.0001 -0.0004 0.0002 -0.0002 0.0027 -0.0050 -0.0017 -0.0059 82. O 6 (d3) 0.0001 -0.0002 0.0003 -0.0002 0.0022 -0.0038 -0.0024 -0.0082 83. O 6 (d4) -0.0001 0.0003 0.0003 -0.0000 -0.0011 0.0024 -0.0021 -0.0062 84. O 6 (d1) -0.0001 -0.0003 -0.0002 0.0004 -0.0063 0.0121 0.0043 0.0130 85. O 7 (S) -0.0047 -0.0048 0.0011 -0.0080 -0.0008 0.0024 -0.0212 -0.0013 86. O 7 (S) 0.0100 0.0095 -0.0021 0.0175 0.0011 -0.0057 0.0337 0.0039 87. O 7 (S) 0.0119 0.0114 -0.0045 0.0199 0.0024 -0.0059 0.0491 0.0067 88. O 7 (px) 0.0158 0.0188 -0.0121 0.0227 0.0047 -0.0146 -0.0072 0.0060 89. O 7 (py) 0.0246 0.0075 0.0342 0.0087 0.0192 -0.0507 -0.0996 -0.0041 90. O 7 (pz) -0.0126 -0.0115 0.0055 0.0228 -0.0039 0.0296 -0.0079 -0.0002 91. O 7 (px) 0.0079 0.0101 -0.0083 0.0106 0.0040 -0.0110 0.0020 0.0067 92. O 7 (py) 0.0158 0.0053 0.0231 0.0043 0.0169 -0.0411 -0.0692 -0.0056 93. O 7 (pz) -0.0095 -0.0087 0.0033 0.0141 -0.0042 0.0257 -0.0005 0.0018 94. O 7 (d5) -0.0007 -0.0002 -0.0006 0.0003 0.0002 -0.0001 0.0008 0.0001 95. O 7 (d2) 0.0005 0.0006 -0.0000 0.0002 0.0006 -0.0018 -0.0009 -0.0006 96. O 7 (d3) -0.0000 -0.0001 0.0005 0.0009 0.0000 0.0002 -0.0014 -0.0000 97. O 7 (d4) -0.0009 -0.0002 -0.0003 -0.0004 0.0004 -0.0011 0.0002 0.0001 98. O 7 (d1) 0.0004 0.0005 -0.0007 0.0008 -0.0007 0.0015 0.0018 -0.0000 99. O 8 (S) -0.0003 -0.0002 -0.0003 -0.0003 -0.0002 0.0007 -0.0007 0.0002 100. O 8 (S) 0.0007 0.0004 0.0007 0.0008 -0.0001 -0.0008 -0.0014 -0.0008 101. O 8 (S) 0.0012 -0.0002 0.0038 0.0007 0.0022 -0.0051 -0.0085 -0.0008 102. O 8 (px) 0.0007 0.0028 -0.0064 0.0019 0.0009 0.0015 -0.0052 -0.0014 103. O 8 (py) -0.0010 -0.0018 -0.0002 0.0031 -0.0022 0.0065 0.0231 -0.0025 104. O 8 (pz) 0.0051 0.0039 0.0020 -0.0033 0.0022 -0.0115 -0.0072 -0.0042 105. O 8 (px) 0.0011 0.0020 -0.0032 0.0019 0.0007 0.0004 -0.0066 -0.0014 106. O 8 (py) -0.0012 -0.0018 0.0001 0.0018 -0.0016 0.0055 0.0159 -0.0015 107. O 8 (pz) 0.0041 0.0031 0.0019 -0.0028 0.0037 -0.0120 -0.0071 -0.0053 108. O 8 (d5) 0.0000 -0.0000 0.0002 -0.0000 0.0000 -0.0002 -0.0006 0.0002 109. O 8 (d2) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0002 110. O 8 (d3) 0.0000 0.0001 -0.0001 0.0000 -0.0000 -0.0000 0.0003 0.0000 111. O 8 (d4) 0.0000 -0.0000 0.0002 -0.0001 0.0000 -0.0000 -0.0007 -0.0005 112. O 8 (d1) 0.0000 0.0001 -0.0002 0.0001 0.0001 0.0001 0.0006 -0.0003 113. C 9 (S) -0.0000 0.0002 -0.0002 0.0003 0.0020 -0.0049 -0.0054 0.0093 114. C 9 (S) 0.0006 -0.0001 0.0006 -0.0005 -0.0039 0.0109 0.0120 -0.0212 115. C 9 (S) -0.0012 -0.0006 0.0027 -0.0009 0.0050 -0.0011 -0.0023 -0.0415 116. C 9 (px) 0.0009 -0.0006 0.0010 -0.0010 -0.0091 0.0291 0.0335 -0.0462 117. C 9 (py) -0.0003 0.0003 -0.0004 -0.0006 0.0005 -0.0004 -0.0056 0.0008 118. C 9 (pz) 0.0001 -0.0006 0.0001 0.0000 -0.0014 0.0020 0.0119 -0.0030 119. C 9 (px) -0.0002 -0.0008 0.0014 -0.0009 -0.0030 0.0090 0.0128 -0.0244 120. C 9 (py) 0.0008 0.0008 -0.0006 -0.0002 -0.0037 0.0033 -0.0017 0.0030 121. C 9 (pz) -0.0001 -0.0002 0.0006 0.0001 0.0038 -0.0048 -0.0005 -0.0055 122. C 9 (d5) 0.0001 0.0000 0.0001 0.0000 0.0001 -0.0002 -0.0008 -0.0005 123. C 9 (d2) 0.0001 -0.0000 0.0001 0.0000 0.0000 0.0001 -0.0003 -0.0008 124. C 9 (d3) -0.0000 0.0000 -0.0001 -0.0000 -0.0003 0.0008 0.0003 -0.0012 125. C 9 (d4) 0.0000 -0.0000 0.0002 0.0000 0.0000 0.0001 -0.0012 0.0001 126. C 9 (d1) 0.0001 -0.0000 0.0002 0.0001 0.0003 -0.0008 -0.0014 0.0012 127. H10 (S) 0.0003 0.0004 0.0005 -0.0002 0.0002 0.0009 -0.0081 -0.0070 128. H10 (S) -0.0003 -0.0005 0.0005 0.0002 0.0022 -0.0037 -0.0060 0.0020 129. H10 (px) 0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0005 0.0007 -0.0011 130. H10 (py) -0.0000 0.0000 -0.0000 -0.0000 0.0003 -0.0002 -0.0002 -0.0001 131. H10 (pz) -0.0000 -0.0000 -0.0000 -0.0000 -0.0002 0.0004 0.0003 -0.0007 132. H11 (S) -0.0001 -0.0002 -0.0001 0.0009 0.0036 -0.0143 -0.0117 0.0255 133. H11 (S) 0.0001 -0.0003 0.0007 -0.0001 0.0019 -0.0094 -0.0079 0.0200 134. H11 (px) 0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0005 -0.0008 135. H11 (py) -0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0005 -0.0004 0.0013 136. H11 (pz) -0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0005 0.0007 -0.0007 137. H12 (S) -0.0003 0.0002 -0.0007 -0.0007 -0.0014 0.0038 0.0045 -0.0075 138. H12 (S) -0.0005 0.0000 -0.0015 -0.0001 0.0006 -0.0007 0.0035 0.0040 139. H12 (px) 0.0000 0.0000 0.0000 -0.0000 0.0002 0.0004 0.0007 -0.0008 140. H12 (py) -0.0000 -0.0000 -0.0000 0.0000 0.0003 -0.0005 -0.0005 0.0007 141. H12 (pz) -0.0000 -0.0000 -0.0000 0.0000 -0.0003 0.0002 0.0005 0.0003 142. C13 (S) 0.0041 -0.0012 -0.0059 0.0058 -0.0027 0.0044 0.0159 0.0042 143. C13 (S) -0.0069 0.0018 0.0102 -0.0096 0.0045 -0.0104 -0.0259 -0.0128 144. C13 (S) -0.0047 0.0001 0.0081 -0.0037 0.0031 -0.0109 -0.0246 -0.0263 145. C13 (px) 0.0094 -0.0016 0.0011 0.0126 -0.0080 0.0192 0.0322 0.0054 146. C13 (py) -0.0036 0.0004 0.0152 0.0138 0.0088 -0.0241 -0.0682 -0.0115 147. C13 (pz) 0.0158 -0.0063 0.0034 -0.0036 -0.0012 0.0042 0.0222 0.0001 148. C13 (px) 0.0037 -0.0009 0.0016 0.0046 -0.0064 0.0176 0.0113 0.0124 149. C13 (py) -0.0017 -0.0003 0.0062 0.0068 0.0091 -0.0198 -0.0293 -0.0056 150. C13 (pz) 0.0077 -0.0025 0.0025 -0.0016 -0.0025 0.0035 0.0054 -0.0099 151. C13 (d5) -0.0008 0.0003 0.0001 0.0001 0.0009 -0.0026 -0.0026 -0.0017 152. C13 (d2) 0.0007 -0.0002 -0.0000 0.0003 -0.0013 0.0030 0.0029 0.0005 153. C13 (d3) -0.0003 0.0001 0.0002 0.0002 -0.0000 -0.0009 -0.0018 -0.0011 154. C13 (d4) -0.0001 0.0005 0.0008 0.0006 0.0011 -0.0032 -0.0057 -0.0017 155. C13 (d1) 0.0004 0.0002 0.0005 0.0009 0.0017 -0.0038 -0.0029 -0.0015 156. H14 (S) -0.0167 0.0063 0.0023 -0.0009 0.0046 -0.0123 -0.0320 -0.0075 157. H14 (S) -0.0051 0.0030 -0.0003 0.0000 0.0046 -0.0129 -0.0133 -0.0084 158. H14 (px) 0.0004 -0.0002 0.0001 0.0004 -0.0004 0.0009 0.0013 0.0003 159. H14 (py) -0.0002 -0.0000 0.0005 0.0005 0.0001 -0.0007 -0.0022 -0.0008 160. H14 (pz) -0.0008 0.0003 0.0004 -0.0004 0.0004 -0.0007 -0.0016 -0.0006 161. H15 (S) 0.0069 -0.0010 0.0144 0.0103 0.0028 -0.0068 -0.0214 -0.0091 162. H15 (S) 0.0046 0.0007 0.0036 0.0055 0.0040 -0.0125 -0.0040 -0.0096 163. H15 (px) -0.0000 -0.0000 -0.0010 -0.0001 -0.0006 0.0015 0.0023 0.0012 164. H15 (py) -0.0003 0.0001 -0.0002 0.0002 -0.0000 -0.0006 -0.0010 0.0001 165. H15 (pz) 0.0004 -0.0002 -0.0004 -0.0002 -0.0001 0.0007 0.0015 0.0009 166. H16 (S) 0.0053 -0.0028 -0.0073 -0.0164 -0.0097 0.0262 0.0618 0.0093 167. H16 (S) 0.0025 -0.0025 -0.0064 -0.0051 -0.0061 0.0177 0.0389 0.0132 168. H16 (px) 0.0003 -0.0000 0.0003 0.0005 0.0002 -0.0003 -0.0002 0.0003 169. H16 (py) 0.0001 -0.0001 0.0002 -0.0009 -0.0000 0.0000 0.0011 -0.0005 170. H16 (pz) 0.0005 -0.0002 0.0002 0.0004 -0.0000 0.0002 -0.0001 0.0002 171. H17 (S) 0.0002 -0.0006 0.0007 -0.0003 0.0016 -0.0070 -0.0271 0.0050 172. H17 (S) 0.0000 -0.0000 0.0002 0.0003 0.0019 -0.0068 -0.0077 0.0084 173. H17 (px) -0.0001 0.0000 -0.0001 0.0001 -0.0007 0.0000 -0.0010 0.0025 174. H17 (py) 0.0001 -0.0000 0.0002 -0.0000 0.0004 -0.0003 -0.0004 -0.0001 175. H17 (pz) 0.0001 0.0000 0.0000 0.0000 -0.0005 0.0009 0.0029 -0.0007 176. H18 (S) -0.0070 0.0037 0.0009 -0.0011 0.0126 -0.0408 -0.0319 -0.0038 177. H18 (S) -0.0025 0.0029 0.0003 -0.0007 0.0111 -0.0265 -0.0193 -0.0001 178. H18 (px) -0.0004 -0.0001 0.0001 -0.0004 -0.0001 -0.0009 -0.0011 -0.0013 179. H18 (py) -0.0001 -0.0004 -0.0005 -0.0004 -0.0009 0.0033 0.0035 0.0006 180. H18 (pz) 0.0001 -0.0002 -0.0001 -0.0002 0.0004 -0.0004 0.0004 -0.0002 AO 33 34 35 36 37 38 39 40 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0041 -0.0014 -0.0021 -0.0040 -0.0043 -0.0005 0.0008 0.0000 2. C 1 (S) 0.0120 0.0059 0.0033 0.0115 0.0079 0.0006 -0.0031 0.0003 3. C 1 (S) 0.0170 -0.0055 -0.0014 0.0138 -0.0001 0.0000 0.0001 0.0012 4. C 1 (px) 0.0167 -0.0075 0.0044 0.0046 -0.0110 -0.0005 0.0019 0.0010 5. C 1 (py) 0.0155 0.0168 0.0107 0.0188 0.0107 0.0004 -0.0031 0.0001 6. C 1 (pz) -0.0168 0.0064 0.0001 0.0104 0.0001 -0.0003 -0.0003 0.0001 7. C 1 (px) 0.0107 -0.0001 -0.0043 -0.0005 0.0019 -0.0010 0.0070 0.0009 8. C 1 (py) 0.0188 -0.0104 -0.0005 0.0079 -0.0035 -0.0006 0.0000 0.0010 9. C 1 (pz) -0.0107 0.0001 -0.0019 0.0035 -0.0003 -0.0003 -0.0004 0.0004 10. C 1 (d5) -0.0004 -0.0003 0.0010 0.0006 -0.0003 0.0001 0.0000 -0.0001 11. C 1 (d2) -0.0031 0.0003 0.0070 0.0000 0.0004 -0.0000 -0.0006 0.0000 12. C 1 (d3) 0.0001 -0.0001 0.0009 0.0010 -0.0004 0.0001 0.0000 0.0000 13. C 1 (d4) 0.0021 -0.0020 -0.0017 -0.0011 -0.0017 -0.0001 0.0007 0.0000 14. C 1 (d1) 0.0047 -0.0027 -0.0021 0.0021 -0.0011 -0.0004 -0.0005 0.0003 15. C 2 (S) 0.0542 -0.0179 0.0085 -0.0128 0.0006 -0.0002 -0.0012 0.0052 16. C 2 (S) -0.1126 0.0356 -0.0079 0.0003 0.0038 -0.0001 0.0018 -0.0088 17. C 2 (S) -0.1328 0.0407 -0.0268 0.0684 -0.0151 0.0048 0.0045 -0.0139 18. C 2 (px) 0.0524 -0.0210 -0.0061 0.0146 -0.0034 -0.0033 0.0044 0.0061 19. C 2 (py) -0.2680 0.1069 -0.0084 -0.0378 0.0239 0.0056 0.0027 -0.0114 20. C 2 (pz) 0.1291 -0.0010 0.0030 0.0070 0.0031 0.0099 -0.0015 -0.0111 21. C 2 (px) 0.0510 -0.0091 -0.0151 0.0038 0.0066 -0.0030 0.0072 0.0045 22. C 2 (py) -0.1081 0.0454 -0.0128 0.0170 -0.0009 0.0034 0.0034 -0.0071 23. C 2 (pz) 0.0588 -0.0085 0.0122 -0.0166 0.0032 0.0022 -0.0009 -0.0015 24. C 2 (d5) 0.0066 -0.0086 -0.0029 0.0009 -0.0045 0.0010 -0.0002 -0.0009 25. C 2 (d2) -0.0041 -0.0012 -0.0028 -0.0015 -0.0010 -0.0005 0.0001 0.0003 26. C 2 (d3) 0.0132 0.0065 -0.0011 0.0052 0.0038 -0.0004 0.0003 0.0008 27. C 2 (d4) 0.0114 -0.0081 -0.0009 0.0057 -0.0049 -0.0000 0.0002 0.0002 28. C 2 (d1) 0.0100 -0.0041 0.0029 0.0015 -0.0007 -0.0000 -0.0005 0.0000 29. C 3 (S) 0.0066 -0.0016 0.0096 0.0478 -0.0193 0.0024 0.0009 0.0014 30. C 3 (S) -0.0146 0.0018 -0.0235 -0.0820 0.0348 -0.0101 -0.0040 -0.0064 31. C 3 (S) -0.0803 0.0339 -0.0096 -0.0722 0.0322 -0.0054 0.0010 -0.0015 32. C 3 (px) 0.0271 -0.0160 0.0273 -0.0237 0.0162 0.0057 -0.0048 -0.0026 33. C 3 (py) 0.4380 -0.0447 -0.0261 0.0636 0.0286 -0.0076 -0.0012 0.0058 34. C 3 (pz) -0.0447 0.3262 0.0188 0.0329 0.1476 -0.0103 0.0116 0.0145 35. C 3 (px) -0.0261 0.0188 0.0337 -0.0098 0.0076 -0.0008 -0.0037 0.0032 36. C 3 (py) 0.0636 0.0329 -0.0098 0.0758 0.0021 0.0004 0.0034 -0.0010 37. C 3 (pz) 0.0286 0.1476 0.0076 0.0021 0.0813 -0.0068 0.0046 0.0087 38. C 3 (d5) -0.0076 -0.0103 -0.0008 0.0004 -0.0068 0.0022 -0.0014 -0.0016 39. C 3 (d2) -0.0012 0.0116 -0.0037 0.0034 0.0046 -0.0014 0.0065 0.0012 40. C 3 (d3) 0.0058 0.0145 0.0032 -0.0010 0.0087 -0.0016 0.0012 0.0029 41. C 3 (d4) 0.0089 -0.0075 0.0086 -0.0165 0.0010 -0.0022 -0.0005 0.0031 42. C 3 (d1) 0.0112 -0.0005 0.0029 -0.0003 0.0022 -0.0003 0.0002 -0.0007 43. C 4 (S) 0.0001 0.0005 -0.0133 -0.0084 0.0040 -0.0018 0.0010 -0.0000 44. C 4 (S) 0.0096 -0.0068 0.0151 0.0122 -0.0060 0.0026 -0.0034 -0.0003 45. C 4 (S) -0.0057 0.0153 0.0163 0.0023 0.0102 0.0030 -0.0052 -0.0005 46. C 4 (px) -0.0027 -0.0044 0.0215 0.0064 -0.0065 0.0009 -0.0083 -0.0008 47. C 4 (py) -0.0025 -0.0120 0.0057 -0.0123 -0.0105 0.0019 -0.0044 -0.0005 48. C 4 (pz) -0.0013 -0.0245 -0.0168 0.0076 -0.0277 -0.0005 0.0059 0.0005 49. C 4 (px) -0.0160 0.0071 0.0200 0.0108 -0.0052 0.0027 -0.0080 -0.0016 50. C 4 (py) 0.0033 -0.0166 0.0021 -0.0061 -0.0081 0.0009 -0.0044 0.0005 51. C 4 (pz) 0.0032 -0.0197 -0.0087 0.0041 -0.0172 0.0005 -0.0004 -0.0005 52. C 4 (d5) 0.0011 -0.0063 -0.0022 0.0003 -0.0035 -0.0001 0.0026 -0.0002 53. C 4 (d2) 0.0023 0.0032 -0.0013 0.0012 0.0016 0.0003 -0.0011 -0.0001 54. C 4 (d3) 0.0038 0.0022 -0.0006 -0.0005 0.0021 -0.0001 -0.0009 0.0002 55. C 4 (d4) 0.0006 -0.0002 0.0006 -0.0048 0.0006 -0.0007 -0.0001 0.0005 56. C 4 (d1) -0.0012 0.0023 0.0028 0.0007 0.0007 0.0003 -0.0018 0.0001 57. O 5 (S) -0.0140 0.0032 -0.0096 -0.0143 0.0064 0.0041 -0.0028 -0.0025 58. O 5 (S) 0.0316 -0.0067 -0.0002 0.0278 -0.0113 -0.0093 0.0052 0.0042 59. O 5 (S) 0.0306 -0.0127 0.0120 0.0293 -0.0159 -0.0109 0.0090 0.0077 60. O 5 (px) 0.1129 -0.0029 -0.0294 -0.0398 0.0229 -0.0147 -0.0005 0.0080 61. O 5 (py) -0.0068 0.0553 -0.0221 0.0788 0.0083 0.0082 -0.0061 -0.0041 62. O 5 (pz) 0.0518 0.1337 0.0365 0.0016 0.0734 0.0039 -0.0562 0.0050 63. O 5 (px) 0.0672 -0.0035 -0.0017 -0.0308 0.0154 -0.0075 -0.0045 0.0059 64. O 5 (py) -0.0200 0.0391 -0.0111 0.0462 0.0067 0.0061 -0.0064 -0.0033 65. O 5 (pz) 0.0357 0.0734 0.0216 0.0001 0.0418 0.0033 -0.0393 0.0025 66. O 5 (d5) -0.0010 0.0026 0.0007 0.0013 0.0006 0.0004 -0.0007 0.0001 67. O 5 (d2) 0.0013 0.0088 0.0002 0.0002 0.0048 -0.0004 -0.0003 0.0005 68. O 5 (d3) -0.0010 -0.0044 -0.0014 0.0001 -0.0022 0.0000 0.0014 -0.0002 69. O 5 (d4) 0.0064 0.0007 -0.0015 0.0014 0.0010 -0.0002 -0.0002 -0.0001 70. O 5 (d1) 0.0036 0.0006 0.0012 0.0032 0.0001 0.0005 -0.0001 -0.0000 71. O 6 (S) -0.0334 0.0144 -0.0049 -0.0109 0.0048 0.0044 0.0059 0.0034 72. O 6 (S) 0.0692 -0.0293 0.0377 0.0443 -0.0194 -0.0083 -0.0108 -0.0067 73. O 6 (S) 0.0250 -0.0121 0.0407 0.0513 -0.0243 -0.0086 -0.0096 -0.0049 74. O 6 (px) -0.2391 0.1189 0.0865 -0.0416 0.0181 -0.0084 0.0063 0.0213 75. O 6 (py) -0.0660 0.1544 -0.0484 0.1649 0.0123 0.0014 0.0187 -0.0091 76. O 6 (pz) 0.1573 0.2790 0.0119 0.0107 0.1691 -0.0233 0.0378 0.0264 77. O 6 (px) -0.1178 0.0621 0.0553 -0.0261 0.0108 -0.0066 0.0034 0.0132 78. O 6 (py) -0.0357 0.0907 -0.0310 0.1009 0.0081 0.0004 0.0112 -0.0075 79. O 6 (pz) 0.0931 0.1688 0.0060 0.0067 0.1012 -0.0150 0.0268 0.0175 80. O 6 (d5) -0.0033 0.0107 0.0010 0.0024 0.0038 -0.0004 0.0009 0.0007 81. O 6 (d2) -0.0095 -0.0101 0.0004 -0.0013 -0.0066 0.0007 -0.0009 -0.0007 82. O 6 (d3) -0.0044 -0.0085 -0.0009 0.0010 -0.0056 0.0006 -0.0007 -0.0008 83. O 6 (d4) 0.0114 -0.0003 -0.0036 0.0050 0.0002 -0.0001 0.0002 -0.0005 84. O 6 (d1) 0.0089 -0.0098 -0.0008 -0.0042 -0.0016 0.0001 -0.0008 -0.0005 85. O 7 (S) -0.0043 -0.0021 0.0001 0.0105 -0.0026 0.0010 0.0005 -0.0001 86. O 7 (S) 0.0117 0.0032 -0.0004 -0.0148 0.0070 -0.0014 -0.0003 0.0003 87. O 7 (S) 0.0217 0.0135 -0.0012 -0.0258 0.0153 -0.0015 -0.0014 0.0012 88. O 7 (px) 0.0197 0.0000 -0.0032 0.0056 0.0103 -0.0034 -0.0031 0.0023 89. O 7 (py) 0.0748 -0.0357 -0.0247 0.0304 -0.0209 -0.0065 0.0008 0.0060 90. O 7 (pz) -0.0240 -0.0054 0.0717 0.0010 0.0012 -0.0025 -0.0032 0.0014 91. O 7 (px) 0.0151 0.0056 -0.0033 0.0006 0.0089 -0.0017 0.0005 0.0016 92. O 7 (py) 0.0653 -0.0244 -0.0171 0.0176 -0.0119 -0.0049 0.0012 0.0053 93. O 7 (pz) -0.0225 -0.0024 0.0491 -0.0011 0.0016 -0.0019 -0.0014 0.0011 94. O 7 (d5) 0.0010 0.0000 0.0013 -0.0003 0.0003 0.0002 -0.0001 -0.0002 95. O 7 (d2) 0.0029 -0.0008 -0.0007 -0.0000 -0.0001 0.0000 -0.0000 -0.0001 96. O 7 (d3) 0.0003 0.0000 0.0016 0.0005 -0.0000 -0.0000 -0.0001 -0.0001 97. O 7 (d4) 0.0025 -0.0008 0.0007 -0.0002 0.0002 0.0000 -0.0001 0.0001 98. O 7 (d1) -0.0033 0.0004 -0.0003 -0.0005 0.0002 -0.0001 0.0000 -0.0001 99. O 8 (S) -0.0008 0.0009 -0.0004 0.0018 0.0003 0.0002 0.0000 0.0001 100. O 8 (S) 0.0012 -0.0020 0.0025 -0.0029 -0.0025 -0.0005 0.0001 0.0001 101. O 8 (S) 0.0089 -0.0036 0.0030 -0.0015 -0.0046 -0.0013 0.0031 0.0008 102. O 8 (px) 0.0011 -0.0013 0.0010 0.0023 0.0068 -0.0005 -0.0024 0.0010 103. O 8 (py) -0.0129 -0.0080 0.0028 -0.0120 -0.0008 0.0008 0.0009 -0.0012 104. O 8 (pz) 0.0171 -0.0069 -0.0394 -0.0014 -0.0008 -0.0003 0.0003 -0.0000 105. O 8 (px) 0.0020 -0.0005 0.0018 0.0037 0.0042 -0.0005 -0.0020 0.0008 106. O 8 (py) -0.0110 -0.0039 0.0027 -0.0092 -0.0009 0.0006 0.0012 -0.0009 107. O 8 (pz) 0.0165 -0.0051 -0.0277 -0.0012 -0.0008 -0.0002 0.0006 -0.0000 108. O 8 (d5) 0.0003 -0.0000 -0.0004 0.0003 -0.0002 -0.0000 0.0000 0.0000 109. O 8 (d2) -0.0000 -0.0002 -0.0009 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 110. O 8 (d3) -0.0002 0.0000 -0.0008 -0.0001 0.0001 0.0000 -0.0000 -0.0000 111. O 8 (d4) 0.0004 -0.0005 -0.0002 0.0001 -0.0002 -0.0001 0.0000 0.0001 112. O 8 (d1) -0.0002 -0.0002 0.0001 -0.0003 0.0003 0.0000 -0.0000 -0.0000 113. C 9 (S) -0.0023 -0.0011 0.0006 0.0026 -0.0017 0.0001 0.0003 -0.0003 114. C 9 (S) 0.0070 0.0016 -0.0023 -0.0053 0.0044 -0.0006 -0.0009 0.0009 115. C 9 (S) 0.0060 0.0054 0.0052 -0.0023 0.0020 0.0003 -0.0048 -0.0000 116. C 9 (px) 0.0108 0.0037 0.0026 -0.0073 0.0053 0.0007 0.0009 0.0010 117. C 9 (py) 0.0007 -0.0031 0.0044 0.0018 -0.0039 -0.0002 0.0011 -0.0001 118. C 9 (pz) -0.0017 -0.0004 -0.0078 -0.0053 0.0017 -0.0006 0.0013 -0.0001 119. C 9 (px) -0.0012 0.0041 0.0002 0.0002 -0.0000 0.0004 0.0014 -0.0003 120. C 9 (py) 0.0042 -0.0027 -0.0025 0.0020 -0.0010 -0.0008 0.0027 0.0002 121. C 9 (pz) -0.0035 0.0014 -0.0000 -0.0019 0.0007 -0.0006 0.0016 0.0004 122. C 9 (d5) 0.0003 -0.0006 -0.0001 0.0001 -0.0007 -0.0001 0.0001 0.0001 123. C 9 (d2) 0.0004 -0.0008 -0.0002 0.0003 -0.0009 0.0001 0.0002 0.0001 124. C 9 (d3) 0.0002 0.0004 0.0006 -0.0006 0.0005 -0.0000 -0.0002 0.0000 125. C 9 (d4) 0.0008 -0.0004 0.0002 0.0002 -0.0003 0.0001 -0.0001 -0.0000 126. C 9 (d1) -0.0003 -0.0003 -0.0005 -0.0001 -0.0004 -0.0001 -0.0001 -0.0000 127. H10 (S) 0.0041 -0.0025 0.0043 0.0025 -0.0026 -0.0001 -0.0006 0.0006 128. H10 (S) -0.0059 -0.0041 0.0023 0.0032 -0.0056 -0.0004 0.0037 0.0003 129. H10 (px) 0.0001 -0.0004 0.0000 -0.0001 -0.0002 0.0000 0.0002 0.0000 130. H10 (py) -0.0001 0.0000 0.0002 0.0001 -0.0001 0.0000 0.0000 0.0000 131. H10 (pz) 0.0000 0.0001 0.0001 -0.0000 0.0001 -0.0000 0.0000 0.0000 132. H11 (S) -0.0065 -0.0001 -0.0074 0.0005 0.0008 -0.0004 -0.0012 -0.0006 133. H11 (S) -0.0054 -0.0007 -0.0056 0.0024 -0.0020 0.0001 0.0011 -0.0009 134. H11 (px) 0.0001 0.0002 -0.0003 -0.0005 0.0003 -0.0001 -0.0001 0.0001 135. H11 (py) -0.0003 -0.0000 -0.0002 0.0002 -0.0000 -0.0000 0.0000 -0.0000 136. H11 (pz) 0.0002 -0.0000 0.0000 -0.0002 0.0001 -0.0000 -0.0000 0.0000 137. H12 (S) 0.0027 0.0007 0.0005 -0.0021 0.0011 -0.0007 0.0002 0.0003 138. H12 (S) -0.0070 0.0059 0.0018 0.0023 0.0018 0.0005 -0.0013 -0.0005 139. H12 (px) -0.0000 0.0005 0.0001 0.0002 0.0002 0.0001 -0.0001 -0.0000 140. H12 (py) -0.0003 -0.0001 0.0004 0.0001 -0.0001 0.0001 -0.0000 -0.0000 141. H12 (pz) 0.0001 -0.0001 -0.0003 -0.0002 0.0001 -0.0000 0.0000 -0.0000 142. C13 (S) -0.0087 0.0029 0.0056 -0.0106 0.0006 0.0004 -0.0008 -0.0010 143. C13 (S) 0.0220 -0.0054 -0.0044 0.0184 -0.0006 -0.0019 0.0015 0.0020 144. C13 (S) 0.0250 -0.0107 0.0063 0.0105 -0.0050 -0.0010 -0.0028 0.0014 145. C13 (px) -0.0262 0.0168 0.0022 -0.0129 0.0013 0.0055 -0.0031 -0.0065 146. C13 (py) 0.0341 -0.0158 0.0089 0.0306 -0.0152 -0.0029 0.0011 0.0001 147. C13 (pz) -0.0098 -0.0129 -0.0213 -0.0143 -0.0056 -0.0020 0.0018 0.0009 148. C13 (px) -0.0121 0.0004 -0.0064 -0.0001 -0.0020 0.0027 -0.0004 -0.0039 149. C13 (py) 0.0152 -0.0189 0.0131 0.0043 -0.0107 -0.0011 -0.0023 0.0013 150. C13 (pz) -0.0077 -0.0111 -0.0130 -0.0024 -0.0075 -0.0002 -0.0005 -0.0011 151. C13 (d5) 0.0058 -0.0001 0.0005 0.0014 0.0001 0.0003 -0.0001 -0.0003 152. C13 (d2) -0.0055 0.0010 -0.0001 -0.0010 0.0002 -0.0002 -0.0000 0.0003 153. C13 (d3) 0.0024 0.0007 -0.0002 0.0013 0.0001 0.0000 0.0001 -0.0002 154. C13 (d4) 0.0064 -0.0026 -0.0003 0.0027 -0.0011 -0.0002 0.0000 0.0000 155. C13 (d1) 0.0078 -0.0020 0.0001 0.0009 -0.0005 0.0001 -0.0001 0.0000 156. H14 (S) 0.0276 0.0066 0.0157 0.0197 0.0035 0.0020 -0.0013 -0.0012 157. H14 (S) 0.0167 -0.0065 0.0038 0.0041 -0.0037 0.0024 -0.0029 -0.0023 158. H14 (px) -0.0018 0.0011 0.0003 -0.0006 0.0002 0.0001 -0.0000 -0.0001 159. H14 (py) 0.0015 -0.0012 0.0004 0.0008 -0.0008 -0.0001 -0.0001 -0.0000 160. H14 (pz) 0.0007 0.0002 0.0005 0.0011 0.0001 0.0000 -0.0001 0.0001 161. H15 (S) 0.0146 -0.0043 -0.0024 0.0117 -0.0077 -0.0003 -0.0001 -0.0019 162. H15 (S) 0.0033 0.0115 0.0049 -0.0008 0.0034 -0.0018 0.0017 0.0017 163. H15 (px) -0.0017 -0.0000 -0.0002 -0.0010 0.0001 0.0003 -0.0002 -0.0002 164. H15 (py) 0.0012 0.0000 0.0009 -0.0001 0.0003 -0.0002 0.0001 0.0003 165. H15 (pz) -0.0005 -0.0005 -0.0008 -0.0008 0.0000 -0.0000 0.0000 0.0001 166. H16 (S) -0.0437 0.0116 -0.0140 -0.0258 0.0107 0.0014 -0.0001 0.0005 167. H16 (S) -0.0471 0.0091 0.0004 -0.0182 0.0044 0.0011 -0.0009 -0.0001 168. H16 (px) 0.0004 0.0000 0.0000 -0.0001 -0.0002 0.0001 -0.0001 -0.0002 169. H16 (py) 0.0000 0.0001 -0.0010 -0.0001 0.0003 0.0000 0.0001 0.0000 170. H16 (pz) -0.0002 -0.0004 -0.0002 -0.0003 -0.0003 -0.0001 0.0001 0.0001 171. H17 (S) -0.0017 -0.0331 -0.0070 0.0124 -0.0321 0.0004 0.0093 -0.0001 172. H17 (S) -0.0014 -0.0148 -0.0043 0.0036 -0.0128 -0.0007 0.0086 0.0002 173. H17 (px) 0.0013 -0.0011 -0.0000 -0.0001 -0.0002 0.0000 -0.0001 -0.0001 174. H17 (py) 0.0002 -0.0001 -0.0001 -0.0004 -0.0001 0.0000 -0.0001 -0.0000 175. H17 (pz) 0.0002 0.0014 -0.0005 -0.0010 0.0016 -0.0001 -0.0000 -0.0000 176. H18 (S) 0.0578 -0.0045 -0.0085 0.0060 -0.0067 0.0099 -0.0014 -0.0153 177. H18 (S) 0.0434 -0.0226 -0.0084 0.0033 -0.0107 0.0046 -0.0013 -0.0055 178. H18 (px) 0.0010 0.0001 0.0002 0.0005 -0.0000 -0.0000 -0.0000 0.0000 179. H18 (py) -0.0073 0.0026 -0.0002 -0.0008 0.0004 0.0003 -0.0001 -0.0004 180. H18 (pz) 0.0017 -0.0029 0.0004 -0.0003 -0.0007 -0.0004 -0.0000 0.0010 AO 41 42 43 44 45 46 47 48 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0003 0.0012 0.0129 -0.0258 0.0032 -0.0126 0.0681 0.0279 2. C 1 (S) -0.0009 -0.0040 -0.0287 0.0542 0.0091 0.0300 -0.1545 -0.0703 3. C 1 (S) 0.0012 -0.0088 0.0160 0.0140 -0.0336 0.0330 -0.1380 -0.0377 4. C 1 (px) 0.0017 -0.0027 0.0068 -0.0118 -0.0128 0.0087 0.0383 0.0133 5. C 1 (py) -0.0021 -0.0047 -0.0542 0.1126 0.1328 0.0524 -0.2680 -0.1290 6. C 1 (pz) -0.0020 -0.0027 -0.0179 0.0356 0.0408 0.0210 -0.1070 -0.0010 7. C 1 (px) 0.0017 0.0021 -0.0085 0.0079 0.0269 -0.0060 -0.0084 -0.0030 8. C 1 (py) 0.0011 -0.0021 0.0128 -0.0003 -0.0684 0.0146 -0.0379 -0.0069 9. C 1 (pz) -0.0017 -0.0011 0.0006 0.0038 -0.0151 0.0034 -0.0239 0.0031 10. C 1 (d5) -0.0001 -0.0004 -0.0002 -0.0001 0.0048 0.0033 -0.0056 0.0099 11. C 1 (d2) -0.0007 0.0005 0.0012 -0.0018 -0.0045 0.0044 0.0027 0.0015 12. C 1 (d3) -0.0000 -0.0003 -0.0052 0.0088 0.0139 0.0061 -0.0114 0.0111 13. C 1 (d4) 0.0001 -0.0003 0.0107 -0.0168 -0.0464 -0.0079 0.0227 0.0132 14. C 1 (d1) -0.0003 0.0015 0.0029 -0.0053 -0.0037 0.0143 0.0013 0.0036 15. C 2 (S) 0.0107 0.0029 -0.0016 0.0042 -0.0035 0.0044 -0.0027 0.0011 16. C 2 (S) -0.0168 -0.0053 0.0042 -0.0141 0.0043 -0.0160 0.0105 -0.0042 17. C 2 (S) -0.0464 -0.0037 -0.0035 0.0043 -0.0037 0.0129 0.0107 -0.0022 18. C 2 (px) 0.0079 -0.0143 -0.0044 0.0160 -0.0129 0.0133 -0.0111 0.0024 19. C 2 (py) -0.0227 -0.0013 0.0027 -0.0105 -0.0107 -0.0111 -0.0132 -0.0018 20. C 2 (pz) 0.0132 0.0036 0.0011 -0.0042 -0.0022 -0.0024 0.0018 -0.0215 21. C 2 (px) 0.0025 -0.0048 0.0014 -0.0080 -0.0225 -0.0018 -0.0067 -0.0167 22. C 2 (py) -0.0199 0.0002 -0.0039 0.0062 0.0010 0.0052 -0.0049 0.0217 23. C 2 (pz) 0.0156 0.0013 0.0027 -0.0034 0.0010 -0.0090 0.0028 -0.0023 24. C 2 (d5) 0.0005 -0.0002 -0.0002 0.0002 0.0006 -0.0007 0.0003 0.0014 25. C 2 (d2) -0.0001 0.0003 0.0006 -0.0013 -0.0004 -0.0020 0.0010 0.0010 26. C 2 (d3) -0.0003 0.0002 -0.0001 0.0004 0.0038 0.0005 -0.0021 -0.0007 27. C 2 (d4) -0.0001 -0.0002 0.0012 -0.0016 -0.0081 -0.0000 0.0047 0.0021 28. C 2 (d1) -0.0006 0.0014 0.0004 -0.0001 0.0026 0.0010 0.0019 -0.0004 29. C 3 (S) -0.0010 -0.0013 -0.0029 0.0028 0.0062 0.0136 0.0054 -0.0020 30. C 3 (S) 0.0025 0.0056 0.0036 -0.0072 -0.0031 -0.0381 -0.0106 0.0025 31. C 3 (S) 0.0067 -0.0020 0.0215 -0.0360 -0.0110 -0.0741 -0.0202 -0.0057 32. C 3 (px) -0.0150 0.0230 -0.0098 0.0260 0.0225 0.0644 0.0232 -0.0189 33. C 3 (py) 0.0089 0.0112 0.0001 0.0096 -0.0057 -0.0027 -0.0025 -0.0013 34. C 3 (pz) -0.0075 -0.0005 0.0005 -0.0068 0.0153 -0.0044 -0.0120 -0.0245 35. C 3 (px) 0.0086 0.0029 -0.0133 0.0151 0.0163 0.0215 0.0057 -0.0168 36. C 3 (py) -0.0165 -0.0003 -0.0084 0.0122 0.0023 0.0064 -0.0123 0.0076 37. C 3 (pz) 0.0010 0.0022 0.0040 -0.0060 0.0102 -0.0065 -0.0105 -0.0277 38. C 3 (d5) -0.0022 -0.0003 -0.0018 0.0026 0.0030 0.0009 0.0019 -0.0005 39. C 3 (d2) -0.0005 0.0002 0.0010 -0.0034 -0.0052 -0.0083 -0.0044 0.0059 40. C 3 (d3) 0.0031 -0.0007 -0.0000 -0.0003 -0.0005 -0.0008 -0.0005 0.0005 41. C 3 (d4) 0.0127 -0.0016 0.0013 -0.0021 -0.0042 0.0019 -0.0016 0.0018 42. C 3 (d1) -0.0016 0.0074 -0.0031 0.0072 0.0064 0.0174 0.0127 -0.0086 43. C 4 (S) 0.0013 -0.0031 2.0581 -0.0881 -0.1780 0.0133 0.0071 -0.0016 44. C 4 (S) -0.0021 0.0072 -0.0881 0.3194 0.2495 -0.0289 -0.0060 0.0046 45. C 4 (S) -0.0042 0.0064 -0.1780 0.2495 0.3423 -0.0505 -0.0853 -0.0723 46. C 4 (px) 0.0019 0.0174 0.0133 -0.0289 -0.0505 0.3842 -0.0545 0.0378 47. C 4 (py) -0.0016 0.0127 0.0071 -0.0060 -0.0853 -0.0545 0.3807 0.0282 48. C 4 (pz) 0.0018 -0.0086 -0.0016 0.0046 -0.0723 0.0378 0.0282 0.4109 49. C 4 (px) -0.0013 0.0050 0.0053 -0.0143 -0.0177 0.1800 -0.0407 0.0273 50. C 4 (py) -0.0004 0.0011 0.0210 -0.0210 -0.0851 -0.0407 0.1546 0.0203 51. C 4 (pz) 0.0015 -0.0051 0.0172 -0.0172 -0.0803 0.0237 0.0345 0.1700 52. C 4 (d5) -0.0004 0.0002 0.0047 -0.0055 -0.0062 -0.0022 -0.0011 0.0187 53. C 4 (d2) -0.0008 -0.0019 0.0010 -0.0017 0.0017 -0.0160 -0.0025 0.0115 54. C 4 (d3) 0.0005 -0.0011 0.0006 -0.0016 0.0008 -0.0041 -0.0150 -0.0007 55. C 4 (d4) 0.0025 0.0012 -0.0004 0.0013 0.0032 -0.0021 0.0163 0.0001 56. C 4 (d1) 0.0003 0.0010 -0.0002 0.0010 -0.0040 0.0205 0.0147 -0.0024 57. O 5 (S) -0.0111 0.0099 0.0042 -0.0071 0.0460 -0.0262 -0.0202 0.0132 58. O 5 (S) 0.0220 -0.0198 -0.0051 0.0036 -0.0692 0.0560 0.0432 -0.0307 59. O 5 (S) 0.0302 -0.0235 0.0060 -0.0202 -0.1102 0.0570 0.0400 -0.0120 60. O 5 (px) 0.0376 -0.0266 0.0366 -0.0777 -0.0323 -0.1566 -0.1351 0.0852 61. O 5 (py) -0.0315 -0.0398 0.0405 -0.0897 -0.0556 -0.1689 -0.1451 0.0887 62. O 5 (pz) 0.0040 -0.0080 -0.0229 0.0539 0.0539 0.0951 0.0843 -0.0569 63. O 5 (px) 0.0245 -0.0109 0.0072 -0.0192 0.0082 -0.0728 -0.0575 0.0248 64. O 5 (py) -0.0203 -0.0267 0.0237 -0.0529 -0.0214 -0.0944 -0.1107 0.0456 65. O 5 (pz) 0.0027 -0.0073 -0.0165 0.0349 0.0395 0.0477 0.0475 -0.0465 66. O 5 (d5) -0.0006 -0.0006 0.0015 -0.0021 -0.0021 0.0009 -0.0004 0.0067 67. O 5 (d2) 0.0002 -0.0005 0.0023 -0.0035 -0.0000 -0.0022 -0.0046 -0.0037 68. O 5 (d3) -0.0003 -0.0004 0.0031 -0.0051 -0.0031 -0.0078 -0.0042 -0.0010 69. O 5 (d4) -0.0002 -0.0012 0.0007 -0.0016 -0.0022 -0.0111 0.0019 0.0019 70. O 5 (d1) -0.0011 0.0008 -0.0036 0.0058 0.0043 0.0047 0.0022 -0.0046 71. O 6 (S) -0.0022 -0.0150 0.0007 -0.0032 0.0019 -0.0058 -0.0038 0.0020 72. O 6 (S) 0.0036 0.0272 -0.0028 0.0045 0.0005 0.0105 0.0072 -0.0040 73. O 6 (S) 0.0074 0.0245 0.0038 -0.0036 -0.0054 0.0095 0.0095 0.0008 74. O 6 (px) 0.0547 -0.0222 0.0101 -0.0360 -0.0164 -0.0563 -0.0412 0.0277 75. O 6 (py) -0.0599 0.0033 -0.0017 0.0002 -0.0022 0.0039 0.0073 -0.0038 76. O 6 (pz) 0.0103 0.0189 0.0015 -0.0040 -0.0111 -0.0025 0.0017 0.0138 77. O 6 (px) 0.0367 -0.0117 0.0082 -0.0253 -0.0133 -0.0429 -0.0307 0.0223 78. O 6 (py) -0.0404 0.0065 -0.0020 0.0022 -0.0001 0.0080 0.0099 -0.0063 79. O 6 (pz) 0.0078 0.0113 0.0015 -0.0037 -0.0119 -0.0027 0.0036 0.0185 80. O 6 (d5) 0.0000 -0.0001 0.0002 -0.0007 -0.0002 -0.0006 -0.0004 0.0001 81. O 6 (d2) 0.0003 -0.0009 0.0002 -0.0004 -0.0002 -0.0005 -0.0003 0.0003 82. O 6 (d3) -0.0004 -0.0006 0.0000 -0.0000 -0.0001 0.0001 0.0002 -0.0002 83. O 6 (d4) -0.0018 0.0006 -0.0002 0.0010 0.0001 0.0012 0.0011 -0.0007 84. O 6 (d1) 0.0003 0.0009 -0.0003 0.0011 0.0003 0.0011 0.0010 -0.0002 85. O 7 (S) 0.0006 -0.0007 -0.0023 0.0058 -0.0072 0.0058 -0.0099 -0.0030 86. O 7 (S) -0.0007 0.0013 0.0053 -0.0107 0.0055 -0.0129 0.0240 0.0098 87. O 7 (S) 0.0035 0.0013 0.0087 -0.0210 -0.0131 -0.0239 0.0470 0.0116 88. O 7 (px) -0.0029 0.0059 -0.0159 0.0282 0.1415 0.0244 -0.0816 -0.0254 89. O 7 (py) -0.0023 0.0051 0.0164 -0.0338 -0.1122 -0.0239 0.0752 0.0306 90. O 7 (pz) -0.0034 0.0045 0.0054 -0.0109 -0.0316 -0.0127 0.0241 -0.0136 91. O 7 (px) 0.0007 0.0027 -0.0126 0.0209 0.0975 0.0154 -0.0656 -0.0168 92. O 7 (py) 0.0022 0.0032 0.0099 -0.0258 -0.0745 -0.0253 0.0634 0.0190 93. O 7 (pz) -0.0026 0.0025 0.0040 -0.0095 -0.0230 -0.0118 0.0196 -0.0126 94. O 7 (d5) 0.0003 0.0001 -0.0000 0.0001 0.0011 -0.0004 -0.0006 -0.0003 95. O 7 (d2) 0.0002 0.0001 0.0001 -0.0003 0.0014 -0.0004 0.0013 -0.0003 96. O 7 (d3) -0.0002 0.0002 0.0002 -0.0006 -0.0010 -0.0005 0.0005 -0.0002 97. O 7 (d4) 0.0005 -0.0004 0.0001 0.0000 0.0000 0.0004 0.0004 0.0009 98. O 7 (d1) -0.0004 0.0002 0.0007 -0.0012 0.0026 -0.0011 0.0023 0.0016 99. O 8 (S) -0.0001 -0.0008 -0.0023 0.0051 0.0005 -0.0026 -0.0093 -0.0047 100. O 8 (S) 0.0000 0.0014 0.0050 -0.0108 0.0034 0.0050 0.0232 0.0122 101. O 8 (S) 0.0007 0.0028 0.0018 -0.0076 0.0061 0.0057 0.0278 0.0125 102. O 8 (px) -0.0013 0.0032 -0.0078 0.0048 0.1210 -0.0016 -0.0128 -0.0066 103. O 8 (py) 0.0005 0.0024 0.0271 -0.0490 -0.2626 -0.0002 0.0956 0.0613 104. O 8 (pz) 0.0028 0.0033 0.0107 -0.0221 -0.0734 -0.0148 0.0369 -0.0123 105. O 8 (px) -0.0012 0.0015 -0.0073 0.0100 0.0907 -0.0017 -0.0232 -0.0114 106. O 8 (py) 0.0004 0.0020 0.0167 -0.0344 -0.1727 0.0004 0.0749 0.0456 107. O 8 (pz) 0.0027 0.0027 0.0077 -0.0162 -0.0487 -0.0106 0.0313 -0.0128 108. O 8 (d5) 0.0000 -0.0000 -0.0004 0.0006 0.0013 0.0004 -0.0013 -0.0003 109. O 8 (d2) 0.0000 0.0001 0.0002 -0.0006 -0.0012 -0.0004 0.0007 0.0006 110. O 8 (d3) 0.0000 0.0001 0.0000 -0.0002 -0.0031 -0.0001 -0.0003 0.0001 111. O 8 (d4) -0.0000 0.0001 0.0008 -0.0011 0.0048 -0.0012 0.0029 0.0010 112. O 8 (d1) 0.0000 0.0001 0.0002 -0.0010 -0.0042 -0.0002 0.0017 0.0007 113. C 9 (S) -0.0006 0.0004 0.0125 -0.0188 -0.0317 0.0533 -0.0232 0.0188 114. C 9 (S) 0.0019 -0.0012 -0.0246 0.0357 0.0772 -0.1119 0.0491 -0.0469 115. C 9 (S) 0.0034 -0.0011 0.0032 0.0094 0.0239 -0.0440 0.0462 -0.0136 116. C 9 (px) -0.0004 -0.0043 -0.0617 0.1425 0.1075 -0.2573 0.1262 -0.0882 117. C 9 (py) 0.0005 0.0006 0.0234 -0.0505 -0.0587 0.1158 -0.0239 0.0313 118. C 9 (pz) 0.0001 0.0009 -0.0144 0.0353 0.0173 -0.0799 0.0266 -0.0142 119. C 9 (px) -0.0006 -0.0032 -0.0108 0.0388 0.0082 -0.0947 0.0537 -0.0137 120. C 9 (py) -0.0002 0.0010 0.0028 -0.0124 0.0017 0.0431 -0.0308 0.0059 121. C 9 (pz) 0.0006 0.0020 -0.0099 0.0218 0.0200 -0.0235 0.0068 -0.0080 122. C 9 (d5) 0.0002 -0.0001 0.0024 -0.0040 -0.0039 0.0054 0.0003 0.0111 123. C 9 (d2) -0.0000 -0.0003 -0.0043 0.0077 0.0033 -0.0066 0.0066 0.0114 124. C 9 (d3) 0.0002 0.0003 0.0013 -0.0022 -0.0022 0.0045 0.0004 -0.0050 125. C 9 (d4) -0.0002 0.0005 -0.0049 0.0083 0.0064 -0.0063 0.0106 -0.0016 126. C 9 (d1) -0.0000 0.0005 0.0053 -0.0094 -0.0089 0.0095 0.0039 0.0059 127. H10 (S) 0.0015 -0.0012 0.0049 -0.0248 0.0064 0.0400 -0.0055 0.0278 128. H10 (S) 0.0000 0.0000 0.0042 -0.0118 -0.0161 0.0322 -0.0032 0.0532 129. H10 (px) -0.0001 -0.0001 -0.0009 0.0031 0.0025 -0.0068 0.0039 -0.0019 130. H10 (py) 0.0000 0.0000 0.0002 -0.0008 -0.0010 0.0033 -0.0008 0.0002 131. H10 (pz) 0.0001 -0.0001 0.0001 -0.0013 0.0020 -0.0011 0.0002 -0.0018 132. H11 (S) -0.0004 0.0033 0.0109 -0.0375 -0.0015 0.0298 -0.0221 0.0049 133. H11 (S) -0.0016 0.0022 0.0123 -0.0267 -0.0329 0.0310 -0.0015 0.0089 134. H11 (px) 0.0002 -0.0000 -0.0011 0.0019 0.0028 -0.0069 0.0032 -0.0022 135. H11 (py) -0.0000 0.0000 0.0005 -0.0020 0.0011 0.0027 -0.0029 0.0010 136. H11 (pz) 0.0000 -0.0000 -0.0000 0.0011 -0.0000 -0.0020 0.0010 -0.0017 137. H12 (S) 0.0017 -0.0003 0.0083 -0.0275 -0.0124 0.0399 -0.0196 -0.0064 138. H12 (S) -0.0009 -0.0023 0.0071 -0.0171 -0.0147 0.0288 -0.0342 -0.0096 139. H12 (px) -0.0002 -0.0003 -0.0019 0.0038 0.0033 -0.0069 0.0029 -0.0033 140. H12 (py) -0.0001 0.0000 0.0005 0.0001 -0.0020 0.0025 -0.0013 0.0001 141. H12 (pz) -0.0000 0.0000 -0.0000 0.0008 -0.0002 -0.0029 0.0000 -0.0014 142. C13 (S) 0.0005 0.0017 0.0001 -0.0012 0.0071 -0.0014 -0.0023 -0.0015 143. C13 (S) -0.0016 -0.0028 -0.0007 0.0009 -0.0138 0.0025 0.0079 0.0009 144. C13 (S) 0.0026 -0.0015 -0.0006 0.0096 -0.0061 0.0054 0.0161 0.0247 145. C13 (px) -0.0030 0.0110 0.0005 -0.0057 0.0167 -0.0050 -0.0064 -0.0074 146. C13 (py) -0.0023 -0.0054 -0.0023 0.0062 0.0077 0.0069 0.0008 -0.0004 147. C13 (pz) 0.0013 -0.0029 -0.0008 0.0029 -0.0024 0.0022 -0.0002 0.0056 148. C13 (px) -0.0075 0.0051 0.0010 -0.0066 -0.0013 -0.0031 0.0060 -0.0139 149. C13 (py) 0.0054 -0.0043 0.0022 -0.0004 0.0016 -0.0028 -0.0022 0.0046 150. C13 (pz) -0.0020 -0.0007 -0.0012 0.0039 -0.0002 0.0041 0.0056 0.0030 151. C13 (d5) 0.0001 0.0004 -0.0001 -0.0001 -0.0004 0.0002 0.0009 -0.0011 152. C13 (d2) -0.0004 0.0001 0.0001 -0.0003 0.0001 -0.0002 -0.0008 0.0004 153. C13 (d3) -0.0001 -0.0001 -0.0002 0.0004 0.0011 0.0004 -0.0003 -0.0005 154. C13 (d4) -0.0003 -0.0001 -0.0002 0.0008 0.0011 0.0010 0.0011 0.0003 155. C13 (d1) 0.0004 0.0007 -0.0003 0.0005 0.0010 0.0010 0.0003 -0.0009 156. H14 (S) -0.0008 0.0024 0.0008 -0.0030 -0.0048 -0.0016 0.0055 -0.0061 157. H14 (S) 0.0021 0.0005 0.0001 -0.0005 0.0044 -0.0012 -0.0017 -0.0058 158. H14 (px) -0.0001 0.0003 0.0000 -0.0002 0.0002 -0.0001 -0.0002 -0.0001 159. H14 (py) 0.0001 -0.0002 -0.0002 0.0003 0.0004 0.0002 0.0001 -0.0001 160. H14 (pz) -0.0000 -0.0001 0.0001 -0.0002 -0.0004 -0.0001 -0.0001 -0.0001 161. H15 (S) -0.0024 0.0023 -0.0023 0.0026 0.0130 0.0035 -0.0033 -0.0025 162. H15 (S) 0.0050 0.0012 -0.0004 -0.0005 0.0112 -0.0023 -0.0114 0.0032 163. H15 (px) -0.0003 0.0002 -0.0001 0.0001 0.0009 0.0002 -0.0002 -0.0004 164. H15 (py) 0.0005 -0.0002 0.0001 -0.0000 -0.0004 -0.0002 0.0003 0.0002 165. H15 (pz) -0.0001 -0.0001 0.0001 0.0000 -0.0004 0.0001 0.0003 0.0002 166. H16 (S) 0.0007 0.0024 0.0021 -0.0057 -0.0140 -0.0061 0.0007 0.0039 167. H16 (S) 0.0007 -0.0004 0.0013 -0.0029 0.0012 -0.0040 -0.0115 0.0014 168. H16 (px) -0.0000 0.0003 0.0002 -0.0004 -0.0001 -0.0002 0.0002 0.0001 169. H16 (py) -0.0001 0.0001 -0.0001 0.0001 -0.0005 0.0002 0.0001 0.0001 170. H16 (pz) 0.0001 -0.0002 -0.0001 0.0002 0.0001 0.0000 -0.0001 0.0003 171. H17 (S) 0.0004 -0.0001 -0.0712 0.1463 0.0489 0.0495 0.0182 0.3577 172. H17 (S) 0.0007 0.0007 -0.0027 0.0117 -0.0157 0.0222 0.0110 0.1334 173. H17 (px) -0.0000 0.0005 0.0016 -0.0026 -0.0021 0.0075 -0.0017 -0.0016 174. H17 (py) -0.0001 0.0004 -0.0003 0.0000 -0.0024 -0.0022 0.0102 -0.0006 175. H17 (pz) -0.0001 -0.0001 0.0118 -0.0175 -0.0110 -0.0031 -0.0001 -0.0165 176. H18 (S) 0.0028 0.0012 0.0026 -0.0102 0.0037 -0.0074 0.0040 -0.0150 177. H18 (S) 0.0029 0.0009 -0.0020 0.0003 0.0022 -0.0009 0.0020 0.0010 178. H18 (px) 0.0002 -0.0003 0.0002 0.0004 0.0000 0.0004 -0.0004 -0.0009 179. H18 (py) -0.0008 -0.0000 -0.0003 -0.0001 0.0000 -0.0002 -0.0003 -0.0004 180. H18 (pz) 0.0006 0.0000 -0.0002 0.0010 -0.0004 0.0012 -0.0008 0.0015 AO 49 50 51 52 53 54 55 56 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0081 0.0111 0.0068 0.0039 0.0009 -0.0053 0.0075 0.0027 2. C 1 (S) 0.0093 -0.0280 -0.0232 -0.0072 -0.0011 0.0099 -0.0138 -0.0046 3. C 1 (S) 0.0117 -0.0213 -0.0033 -0.0044 -0.0023 0.0069 -0.0147 -0.0059 4. C 1 (px) 0.0327 0.0118 0.0072 0.0006 -0.0029 -0.0019 0.0054 -0.0100 5. C 1 (py) 0.0510 -0.1081 -0.0588 -0.0066 -0.0041 0.0132 -0.0114 -0.0100 6. C 1 (pz) 0.0091 -0.0454 -0.0085 -0.0086 0.0012 -0.0065 -0.0081 -0.0041 7. C 1 (px) -0.0150 -0.0128 -0.0122 0.0029 -0.0028 -0.0011 0.0009 -0.0029 8. C 1 (py) 0.0038 0.0170 0.0166 -0.0009 -0.0015 0.0052 -0.0057 -0.0015 9. C 1 (pz) -0.0066 0.0009 0.0032 -0.0045 0.0010 -0.0038 -0.0049 -0.0007 10. C 1 (d5) 0.0030 -0.0034 0.0022 0.0010 0.0005 0.0004 -0.0000 -0.0000 11. C 1 (d2) 0.0072 0.0034 0.0009 0.0002 0.0001 0.0003 -0.0002 0.0005 12. C 1 (d3) 0.0045 -0.0071 0.0015 0.0009 0.0003 0.0008 -0.0002 -0.0000 13. C 1 (d4) -0.0025 0.0199 0.0156 0.0005 0.0001 0.0003 -0.0001 -0.0006 14. C 1 (d1) 0.0048 -0.0002 0.0013 -0.0002 -0.0003 -0.0002 -0.0002 0.0014 15. C 2 (S) -0.0014 0.0039 0.0027 -0.0002 -0.0006 0.0001 0.0012 0.0004 16. C 2 (S) 0.0080 -0.0062 -0.0034 0.0002 0.0013 -0.0004 -0.0016 -0.0001 17. C 2 (S) 0.0225 -0.0010 0.0010 0.0005 0.0004 -0.0038 -0.0081 0.0026 18. C 2 (px) -0.0018 0.0052 0.0090 0.0007 -0.0020 0.0005 0.0000 -0.0010 19. C 2 (py) -0.0067 -0.0049 -0.0028 -0.0003 0.0010 -0.0021 -0.0047 -0.0019 20. C 2 (pz) 0.0168 -0.0217 -0.0023 0.0014 -0.0010 0.0007 0.0021 -0.0004 21. C 2 (px) -0.0169 0.0030 -0.0030 0.0018 -0.0027 -0.0001 -0.0020 -0.0008 22. C 2 (py) 0.0030 -0.0053 0.0069 0.0010 0.0005 -0.0025 -0.0042 -0.0006 23. C 2 (pz) 0.0030 -0.0069 0.0000 0.0010 -0.0005 0.0010 0.0030 -0.0012 24. C 2 (d5) -0.0018 -0.0010 0.0010 0.0005 -0.0000 0.0000 0.0000 0.0000 25. C 2 (d2) -0.0027 0.0005 0.0005 0.0000 0.0001 0.0002 0.0001 -0.0001 26. C 2 (d3) -0.0001 -0.0025 -0.0010 -0.0000 0.0002 0.0003 -0.0001 0.0003 27. C 2 (d4) 0.0020 0.0042 0.0030 0.0000 -0.0001 0.0001 0.0002 -0.0005 28. C 2 (d1) 0.0008 0.0006 -0.0012 0.0000 0.0001 -0.0003 -0.0005 0.0005 29. C 3 (S) 0.0250 -0.0034 0.0022 -0.0001 -0.0013 -0.0009 -0.0012 0.0023 30. C 3 (S) -0.0404 0.0021 -0.0037 -0.0005 0.0032 0.0026 0.0043 -0.0053 31. C 3 (S) -0.0475 -0.0043 -0.0073 0.0008 0.0037 0.0031 0.0026 -0.0066 32. C 3 (px) 0.0170 0.0176 -0.0148 0.0020 -0.0030 -0.0072 -0.0147 0.0080 33. C 3 (py) -0.0160 0.0033 0.0032 0.0011 0.0023 0.0038 0.0006 -0.0012 34. C 3 (pz) 0.0071 -0.0166 -0.0197 -0.0063 0.0032 0.0022 -0.0002 0.0023 35. C 3 (px) 0.0200 0.0021 -0.0087 -0.0022 -0.0013 -0.0006 0.0006 0.0028 36. C 3 (py) 0.0108 -0.0061 0.0041 0.0003 0.0012 -0.0005 -0.0048 0.0007 37. C 3 (pz) -0.0052 -0.0081 -0.0172 -0.0035 0.0016 0.0021 0.0006 0.0007 38. C 3 (d5) 0.0027 0.0009 0.0005 -0.0001 0.0003 -0.0001 -0.0007 0.0003 39. C 3 (d2) -0.0080 -0.0044 -0.0004 0.0026 -0.0011 -0.0009 -0.0001 -0.0018 40. C 3 (d3) -0.0016 0.0005 -0.0005 -0.0002 -0.0001 0.0002 0.0005 0.0001 41. C 3 (d4) -0.0013 -0.0004 0.0015 -0.0004 -0.0008 0.0005 0.0025 0.0003 42. C 3 (d1) 0.0050 0.0011 -0.0051 0.0002 -0.0019 -0.0011 0.0012 0.0010 43. C 4 (S) 0.0053 0.0210 0.0172 0.0047 0.0010 0.0006 -0.0004 -0.0002 44. C 4 (S) -0.0143 -0.0210 -0.0172 -0.0055 -0.0017 -0.0016 0.0013 0.0010 45. C 4 (S) -0.0177 -0.0851 -0.0803 -0.0062 0.0017 0.0008 0.0032 -0.0040 46. C 4 (px) 0.1800 -0.0407 0.0237 -0.0022 -0.0160 -0.0041 -0.0021 0.0205 47. C 4 (py) -0.0407 0.1546 0.0345 -0.0011 -0.0025 -0.0150 0.0163 0.0147 48. C 4 (pz) 0.0273 0.0203 0.1700 0.0187 0.0115 -0.0007 0.0001 -0.0024 49. C 4 (px) 0.1085 -0.0255 0.0161 -0.0009 -0.0044 0.0001 -0.0025 0.0086 50. C 4 (py) -0.0255 0.0872 0.0292 -0.0016 0.0014 -0.0039 0.0030 0.0038 51. C 4 (pz) 0.0161 0.0292 0.0842 0.0060 0.0038 0.0004 -0.0004 0.0011 52. C 4 (d5) -0.0009 -0.0016 0.0060 0.0030 0.0005 -0.0004 -0.0002 -0.0009 53. C 4 (d2) -0.0044 0.0014 0.0038 0.0005 0.0029 0.0006 -0.0005 -0.0010 54. C 4 (d3) 0.0001 -0.0039 0.0004 -0.0004 0.0006 0.0019 -0.0003 -0.0010 55. C 4 (d4) -0.0025 0.0030 -0.0004 -0.0002 -0.0005 -0.0003 0.0035 0.0007 56. C 4 (d1) 0.0086 0.0038 0.0011 -0.0009 -0.0010 -0.0010 0.0007 0.0041 57. O 5 (S) 0.0051 -0.0073 -0.0072 0.0023 0.0047 0.0048 0.0011 -0.0080 58. O 5 (S) 0.0019 0.0161 0.0050 -0.0050 -0.0100 -0.0095 -0.0021 0.0175 59. O 5 (S) -0.0016 0.0213 0.0171 -0.0035 -0.0119 -0.0114 -0.0045 0.0199 60. O 5 (px) -0.0622 -0.0389 0.0334 0.0026 0.0158 0.0188 0.0121 -0.0227 61. O 5 (py) -0.0443 -0.0091 0.0407 0.0026 0.0246 0.0075 -0.0342 -0.0087 62. O 5 (pz) 0.0856 0.0552 0.0058 -0.0329 0.0126 0.0115 0.0055 0.0228 63. O 5 (px) -0.0248 -0.0161 0.0078 -0.0009 0.0079 0.0101 0.0083 -0.0106 64. O 5 (py) -0.0193 -0.0148 0.0197 0.0003 0.0158 0.0053 -0.0231 -0.0043 65. O 5 (pz) 0.0504 0.0360 0.0010 -0.0226 0.0095 0.0087 0.0033 0.0141 66. O 5 (d5) 0.0018 0.0010 0.0032 -0.0000 0.0007 0.0002 -0.0006 0.0003 67. O 5 (d2) -0.0002 -0.0016 -0.0017 -0.0005 0.0005 0.0006 0.0000 -0.0002 68. O 5 (d3) -0.0044 -0.0013 -0.0010 0.0008 -0.0000 -0.0001 -0.0005 -0.0009 69. O 5 (d4) -0.0050 0.0024 0.0012 -0.0000 0.0009 0.0002 -0.0003 -0.0004 70. O 5 (d1) 0.0019 0.0004 -0.0020 -0.0002 -0.0004 -0.0005 -0.0007 0.0008 71. O 6 (S) -0.0000 -0.0022 -0.0000 -0.0000 0.0003 0.0002 -0.0003 -0.0003 72. O 6 (S) 0.0083 0.0027 -0.0004 -0.0003 -0.0007 -0.0004 0.0007 0.0008 73. O 6 (S) 0.0122 -0.0002 0.0034 -0.0011 -0.0012 0.0002 0.0038 0.0007 74. O 6 (px) 0.0000 -0.0170 0.0084 -0.0016 0.0007 0.0028 0.0064 -0.0019 75. O 6 (py) 0.0184 -0.0208 -0.0030 0.0016 -0.0010 -0.0018 0.0002 -0.0031 76. O 6 (pz) -0.0364 -0.0148 -0.0186 0.0082 -0.0051 -0.0039 0.0020 -0.0033 77. O 6 (px) -0.0059 -0.0105 0.0069 -0.0001 0.0011 0.0020 0.0032 -0.0019 78. O 6 (py) 0.0109 -0.0113 -0.0043 0.0014 -0.0012 -0.0018 -0.0001 -0.0018 79. O 6 (pz) -0.0252 -0.0094 -0.0083 0.0067 -0.0041 -0.0031 0.0019 -0.0028 80. O 6 (d5) 0.0002 -0.0009 -0.0003 -0.0000 -0.0000 0.0000 0.0002 -0.0000 81. O 6 (d2) 0.0009 0.0002 0.0008 -0.0001 0.0000 0.0000 0.0000 0.0000 82. O 6 (d3) 0.0010 0.0002 0.0006 -0.0001 0.0000 0.0001 0.0001 -0.0000 83. O 6 (d4) 0.0000 -0.0001 -0.0001 0.0000 -0.0000 0.0000 0.0002 -0.0001 84. O 6 (d1) -0.0010 0.0013 0.0000 0.0001 -0.0000 -0.0001 -0.0002 0.0001 85. O 7 (S) -0.0037 0.0047 -0.0001 0.0000 0.0006 -0.0002 0.0007 0.0015 86. O 7 (S) -0.0077 -0.0015 0.0032 0.0003 -0.0006 -0.0001 -0.0011 -0.0015 87. O 7 (S) -0.0164 0.0076 0.0101 0.0002 0.0002 -0.0001 0.0003 0.0007 88. O 7 (px) -0.0039 -0.0724 -0.0412 0.0003 0.0018 0.0013 -0.0015 0.0082 89. O 7 (py) -0.0071 0.0676 0.0363 -0.0006 0.0014 0.0033 0.0017 -0.0042 90. O 7 (pz) 0.0385 0.0321 -0.0079 -0.0049 0.0006 -0.0049 -0.0012 -0.0007 91. O 7 (px) -0.0044 -0.0546 -0.0292 0.0009 0.0000 0.0008 -0.0015 0.0027 92. O 7 (py) -0.0114 0.0479 0.0232 -0.0002 0.0009 0.0017 0.0028 -0.0028 93. O 7 (pz) 0.0247 0.0236 -0.0068 -0.0027 -0.0000 -0.0031 -0.0004 -0.0007 94. O 7 (d5) 0.0004 -0.0009 -0.0004 0.0000 0.0000 -0.0002 0.0000 0.0002 95. O 7 (d2) -0.0004 -0.0005 -0.0003 0.0003 -0.0000 0.0002 0.0002 0.0002 96. O 7 (d3) 0.0014 0.0006 -0.0001 -0.0002 0.0001 -0.0001 -0.0001 -0.0001 97. O 7 (d4) 0.0001 0.0002 0.0003 -0.0000 0.0000 -0.0001 -0.0000 0.0001 98. O 7 (d1) -0.0014 -0.0006 -0.0003 0.0002 0.0002 -0.0003 0.0001 0.0005 99. O 8 (S) -0.0076 0.0031 -0.0023 -0.0003 0.0000 -0.0004 0.0014 -0.0019 100. O 8 (S) 0.0267 -0.0071 0.0058 0.0005 -0.0003 0.0003 -0.0015 0.0020 101. O 8 (S) 0.0339 -0.0103 0.0061 0.0013 -0.0024 -0.0006 -0.0001 -0.0011 102. O 8 (px) -0.0321 -0.0281 -0.0466 0.0020 0.0033 0.0001 0.0010 0.0066 103. O 8 (py) -0.0223 0.1181 0.0868 0.0037 -0.0000 0.0059 -0.0042 0.0082 104. O 8 (pz) -0.0576 0.0269 0.0106 -0.0099 0.0008 -0.0103 -0.0032 0.0044 105. O 8 (px) -0.0179 -0.0249 -0.0347 0.0008 0.0022 0.0004 0.0006 0.0030 106. O 8 (py) -0.0126 0.0796 0.0588 0.0028 -0.0004 0.0027 -0.0012 0.0048 107. O 8 (pz) -0.0386 0.0184 0.0057 -0.0061 -0.0001 -0.0066 -0.0009 0.0027 108. O 8 (d5) 0.0005 -0.0013 -0.0002 -0.0002 -0.0000 -0.0003 -0.0000 -0.0002 109. O 8 (d2) -0.0019 0.0005 0.0001 -0.0003 0.0001 -0.0004 -0.0002 0.0002 110. O 8 (d3) -0.0017 0.0008 0.0008 -0.0003 0.0001 -0.0002 -0.0003 0.0002 111. O 8 (d4) -0.0009 -0.0007 -0.0015 0.0001 0.0001 -0.0003 0.0003 -0.0000 112. O 8 (d1) -0.0015 0.0025 0.0010 0.0001 0.0001 0.0003 -0.0002 0.0004 113. C 9 (S) 0.0296 -0.0080 0.0148 0.0045 -0.0041 0.0012 -0.0059 0.0058 114. C 9 (S) -0.0719 0.0242 -0.0338 -0.0073 0.0069 -0.0018 0.0102 -0.0096 115. C 9 (S) -0.0184 0.0216 -0.0079 -0.0052 0.0047 -0.0001 0.0081 -0.0037 116. C 9 (px) -0.1095 0.0598 -0.0413 -0.0004 0.0094 -0.0016 -0.0011 -0.0126 117. C 9 (py) 0.0514 0.0149 0.0181 0.0001 -0.0036 0.0004 -0.0152 -0.0138 118. C 9 (pz) -0.0612 0.0154 0.0074 -0.0127 -0.0158 0.0062 0.0034 -0.0036 119. C 9 (px) -0.0339 0.0282 -0.0014 0.0013 0.0037 -0.0009 -0.0016 -0.0046 120. C 9 (py) 0.0135 -0.0086 -0.0030 0.0005 -0.0017 -0.0003 -0.0062 -0.0068 121. C 9 (pz) -0.0189 -0.0002 -0.0010 -0.0047 -0.0077 0.0025 0.0025 -0.0016 122. C 9 (d5) 0.0035 -0.0001 0.0039 0.0010 0.0008 -0.0003 0.0001 0.0001 123. C 9 (d2) -0.0024 0.0030 0.0043 0.0006 0.0007 -0.0002 0.0000 -0.0003 124. C 9 (d3) 0.0020 0.0009 -0.0015 -0.0003 -0.0003 0.0001 -0.0002 -0.0002 125. C 9 (d4) -0.0031 0.0028 -0.0011 -0.0000 0.0001 -0.0005 0.0008 0.0006 126. C 9 (d1) 0.0037 0.0011 0.0032 0.0002 -0.0004 -0.0002 0.0005 0.0009 127. H10 (S) 0.0292 -0.0042 -0.0065 0.0092 0.0167 -0.0063 0.0023 -0.0009 128. H10 (S) 0.0220 -0.0032 0.0159 0.0077 0.0051 -0.0030 -0.0003 0.0001 129. H10 (px) -0.0029 0.0017 -0.0012 0.0002 0.0004 -0.0002 -0.0001 -0.0004 130. H10 (py) 0.0014 0.0004 0.0002 -0.0001 -0.0002 -0.0000 -0.0005 -0.0005 131. H10 (pz) -0.0010 0.0002 -0.0019 0.0001 0.0008 -0.0003 0.0004 -0.0004 132. H11 (S) -0.0099 -0.0234 0.0015 -0.0079 -0.0069 0.0010 0.0144 0.0103 133. H11 (S) 0.0066 -0.0048 0.0103 -0.0019 -0.0046 -0.0007 0.0036 0.0055 134. H11 (px) -0.0045 0.0010 -0.0010 -0.0006 -0.0000 -0.0000 0.0010 0.0001 135. H11 (py) -0.0001 -0.0012 -0.0001 -0.0004 -0.0003 0.0001 0.0002 -0.0002 136. H11 (pz) -0.0011 0.0008 -0.0002 -0.0002 -0.0004 0.0002 -0.0004 -0.0002 137. H12 (S) 0.0001 0.0159 -0.0006 -0.0081 -0.0053 0.0027 -0.0073 -0.0164 138. H12 (S) 0.0119 -0.0022 0.0005 -0.0035 -0.0025 0.0025 -0.0064 -0.0051 139. H12 (px) -0.0029 0.0018 -0.0015 -0.0002 0.0003 -0.0000 -0.0003 -0.0005 140. H12 (py) 0.0029 -0.0014 0.0004 0.0006 0.0001 -0.0001 -0.0002 0.0009 141. H12 (pz) -0.0015 -0.0004 0.0000 -0.0002 -0.0005 0.0002 0.0002 0.0004 142. C13 (S) -0.0043 -0.0008 -0.0031 0.0001 0.0000 -0.0002 -0.0002 0.0003 143. C13 (S) 0.0151 0.0028 0.0059 -0.0002 -0.0006 0.0001 0.0006 -0.0005 144. C13 (S) 0.0194 0.0089 0.0145 -0.0010 0.0012 0.0006 0.0027 -0.0009 145. C13 (px) 0.0003 -0.0139 -0.0089 -0.0001 0.0009 -0.0006 -0.0010 0.0010 146. C13 (py) 0.0007 0.0041 -0.0022 -0.0000 -0.0003 0.0003 0.0004 0.0006 147. C13 (pz) -0.0075 0.0009 0.0062 -0.0003 -0.0001 0.0006 0.0001 0.0000 148. C13 (px) -0.0019 -0.0003 -0.0065 0.0001 -0.0002 -0.0008 -0.0014 0.0009 149. C13 (py) 0.0021 0.0040 0.0021 -0.0006 0.0008 0.0008 0.0006 0.0002 150. C13 (pz) -0.0007 0.0022 0.0041 -0.0006 0.0001 0.0002 0.0006 0.0001 151. C13 (d5) 0.0007 -0.0002 -0.0003 0.0000 -0.0001 -0.0000 0.0001 0.0000 152. C13 (d2) -0.0008 0.0004 -0.0002 -0.0001 0.0001 -0.0000 -0.0001 -0.0000 153. C13 (d3) 0.0001 -0.0008 -0.0004 0.0001 -0.0000 0.0000 0.0001 0.0000 154. C13 (d4) 0.0005 0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0002 0.0000 155. C13 (d1) 0.0003 -0.0005 -0.0005 -0.0000 -0.0001 0.0000 0.0002 0.0001 156. H14 (S) 0.0144 -0.0012 -0.0027 0.0003 -0.0003 -0.0004 0.0005 -0.0002 157. H14 (S) 0.0045 -0.0046 -0.0016 -0.0004 0.0003 0.0005 0.0005 0.0002 158. H14 (px) 0.0000 -0.0002 -0.0002 -0.0000 0.0000 -0.0000 -0.0000 0.0000 159. H14 (py) 0.0001 0.0002 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 160. H14 (pz) 0.0011 -0.0002 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 161. H15 (S) 0.0048 -0.0075 -0.0034 -0.0003 0.0001 0.0002 -0.0001 0.0009 162. H15 (S) -0.0033 -0.0095 -0.0030 0.0005 -0.0001 0.0003 0.0007 -0.0001 163. H15 (px) -0.0004 -0.0002 -0.0004 -0.0000 0.0000 -0.0000 -0.0001 0.0000 164. H15 (py) -0.0006 0.0006 -0.0000 0.0000 -0.0000 0.0000 0.0001 -0.0000 165. H15 (pz) -0.0005 0.0005 0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0000 166. H16 (S) 0.0038 -0.0020 0.0066 -0.0002 0.0003 -0.0002 -0.0007 -0.0007 167. H16 (S) 0.0007 -0.0049 0.0004 -0.0003 0.0005 -0.0000 -0.0015 -0.0001 168. H16 (px) -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 169. H16 (py) 0.0008 -0.0004 0.0004 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 170. H16 (pz) -0.0007 0.0003 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 171. H17 (S) 0.0279 -0.0006 0.1347 0.0184 0.0070 -0.0037 0.0009 -0.0011 172. H17 (S) 0.0094 0.0000 0.0488 0.0112 0.0025 -0.0029 0.0003 -0.0007 173. H17 (px) 0.0028 -0.0010 -0.0005 -0.0000 -0.0004 -0.0001 -0.0001 0.0004 174. H17 (py) -0.0016 0.0041 0.0005 -0.0001 -0.0001 -0.0004 0.0005 0.0004 175. H17 (pz) -0.0015 0.0009 -0.0058 -0.0003 -0.0001 0.0002 -0.0001 -0.0002 176. H18 (S) 0.0153 -0.0248 -0.0016 0.0021 -0.0002 0.0006 0.0007 -0.0003 177. H18 (S) 0.0006 -0.0088 0.0029 0.0015 -0.0000 0.0000 0.0002 0.0003 178. H18 (px) 0.0006 -0.0001 -0.0001 -0.0001 -0.0001 0.0000 0.0001 -0.0001 179. H18 (py) 0.0002 -0.0002 -0.0001 -0.0000 0.0001 -0.0000 -0.0002 0.0000 180. H18 (pz) -0.0012 0.0013 0.0005 -0.0000 -0.0001 -0.0000 0.0000 0.0000 AO 57 58 59 60 61 62 63 64 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0008 0.0011 0.0024 -0.0047 -0.0192 -0.0039 -0.0040 -0.0168 2. C 1 (S) 0.0024 -0.0057 -0.0059 0.0146 0.0507 0.0296 0.0110 0.0411 3. C 1 (S) -0.0212 0.0337 0.0491 0.0072 0.0996 -0.0079 -0.0020 0.0692 4. C 1 (px) 0.0013 -0.0039 -0.0067 0.0060 -0.0041 0.0002 0.0067 -0.0056 5. C 1 (py) 0.0043 -0.0117 -0.0217 0.0197 0.0748 0.0240 0.0151 0.0653 6. C 1 (pz) -0.0021 0.0032 0.0135 -0.0000 0.0357 -0.0054 -0.0056 0.0244 7. C 1 (px) -0.0001 0.0004 0.0012 -0.0032 -0.0247 -0.0717 -0.0033 -0.0171 8. C 1 (py) -0.0105 0.0148 0.0258 0.0056 0.0304 -0.0010 0.0006 0.0176 9. C 1 (pz) -0.0026 0.0070 0.0153 -0.0103 0.0209 0.0012 -0.0089 0.0119 10. C 1 (d5) 0.0010 -0.0014 -0.0015 0.0034 0.0065 -0.0025 0.0017 0.0049 11. C 1 (d2) -0.0005 0.0003 0.0014 -0.0031 0.0008 0.0032 0.0005 0.0012 12. C 1 (d3) 0.0001 -0.0003 -0.0012 0.0023 0.0060 -0.0014 0.0016 0.0053 13. C 1 (d4) 0.0006 -0.0007 0.0035 0.0029 0.0023 -0.0034 -0.0007 -0.0022 14. C 1 (d1) -0.0007 0.0013 0.0013 -0.0059 -0.0051 0.0045 -0.0027 -0.0032 15. C 2 (S) -0.0023 0.0053 0.0087 0.0159 -0.0164 0.0054 0.0126 -0.0099 16. C 2 (S) 0.0058 -0.0107 -0.0210 -0.0282 0.0338 -0.0109 -0.0209 0.0258 17. C 2 (S) -0.0072 0.0055 -0.0131 -0.1415 0.1122 -0.0316 -0.0975 0.0745 18. C 2 (px) -0.0058 0.0129 0.0239 0.0244 -0.0239 0.0127 0.0154 -0.0253 19. C 2 (py) 0.0099 -0.0240 -0.0470 -0.0816 0.0752 -0.0241 -0.0656 0.0634 20. C 2 (pz) -0.0030 0.0098 0.0116 0.0254 -0.0306 -0.0136 0.0168 -0.0190 21. C 2 (px) 0.0037 0.0077 0.0164 -0.0039 -0.0071 -0.0386 -0.0044 -0.0114 22. C 2 (py) -0.0047 0.0015 -0.0076 -0.0723 0.0675 -0.0321 -0.0546 0.0479 23. C 2 (pz) -0.0001 0.0032 0.0101 0.0413 -0.0363 -0.0079 0.0292 -0.0232 24. C 2 (d5) 0.0000 0.0003 0.0002 -0.0003 0.0006 -0.0049 -0.0009 0.0002 25. C 2 (d2) -0.0006 0.0006 -0.0002 0.0018 0.0014 -0.0006 0.0000 0.0009 26. C 2 (d3) 0.0002 0.0001 0.0001 0.0013 0.0033 0.0049 0.0008 0.0017 27. C 2 (d4) 0.0007 -0.0011 0.0003 0.0015 -0.0017 -0.0012 0.0015 -0.0028 28. C 2 (d1) 0.0015 -0.0015 0.0007 -0.0082 0.0042 -0.0007 -0.0027 0.0028 29. C 3 (S) 0.0088 -0.0125 -0.0094 -0.0688 0.0258 -0.0048 -0.0400 0.0141 30. C 3 (S) -0.0096 0.0145 -0.0238 0.1520 -0.0551 0.0141 0.0717 -0.0271 31. C 3 (S) 0.0189 -0.0151 -0.0330 0.1187 -0.0060 -0.0209 0.0534 0.0022 32. C 3 (px) 0.0368 -0.0770 -0.0464 -0.3106 0.1285 -0.0195 -0.1473 0.0908 33. C 3 (py) -0.0140 0.0316 0.0306 0.1129 -0.0068 0.0518 0.0672 -0.0200 34. C 3 (pz) 0.0032 -0.0067 -0.0127 -0.0029 0.0553 0.1337 -0.0035 0.0391 35. C 3 (px) -0.0096 -0.0002 0.0120 -0.0294 -0.0221 0.0365 -0.0017 -0.0111 36. C 3 (py) -0.0143 0.0278 0.0293 -0.0398 0.0788 0.0016 -0.0308 0.0462 37. C 3 (pz) 0.0064 -0.0113 -0.0159 0.0229 0.0083 0.0734 0.0154 0.0067 38. C 3 (d5) 0.0041 -0.0093 -0.0109 -0.0147 0.0082 0.0039 -0.0075 0.0061 39. C 3 (d2) -0.0028 0.0052 0.0090 -0.0005 -0.0061 -0.0562 -0.0045 -0.0064 40. C 3 (d3) -0.0025 0.0042 0.0077 0.0080 -0.0041 0.0050 0.0059 -0.0033 41. C 3 (d4) -0.0111 0.0220 0.0302 0.0376 -0.0315 0.0040 0.0245 -0.0203 42. C 3 (d1) 0.0099 -0.0198 -0.0235 -0.0266 -0.0398 -0.0080 -0.0109 -0.0267 43. C 4 (S) 0.0042 -0.0051 0.0060 0.0366 0.0405 -0.0229 0.0072 0.0237 44. C 4 (S) -0.0071 0.0036 -0.0202 -0.0777 -0.0897 0.0539 -0.0192 -0.0529 45. C 4 (S) 0.0460 -0.0692 -0.1102 -0.0323 -0.0556 0.0539 0.0082 -0.0214 46. C 4 (px) -0.0262 0.0560 0.0570 -0.1566 -0.1689 0.0951 -0.0728 -0.0944 47. C 4 (py) -0.0202 0.0432 0.0400 -0.1351 -0.1451 0.0843 -0.0575 -0.1107 48. C 4 (pz) 0.0132 -0.0307 -0.0120 0.0852 0.0887 -0.0569 0.0248 0.0456 49. C 4 (px) 0.0051 0.0019 -0.0016 -0.0622 -0.0443 0.0856 -0.0248 -0.0193 50. C 4 (py) -0.0073 0.0161 0.0213 -0.0389 -0.0091 0.0552 -0.0161 -0.0148 51. C 4 (pz) -0.0072 0.0050 0.0171 0.0334 0.0407 0.0058 0.0078 0.0197 52. C 4 (d5) 0.0023 -0.0050 -0.0035 0.0026 0.0026 -0.0329 -0.0009 0.0003 53. C 4 (d2) 0.0047 -0.0100 -0.0119 0.0158 0.0246 0.0126 0.0079 0.0158 54. C 4 (d3) 0.0048 -0.0095 -0.0114 0.0188 0.0075 0.0115 0.0101 0.0053 55. C 4 (d4) 0.0011 -0.0021 -0.0045 0.0121 -0.0342 0.0055 0.0083 -0.0231 56. C 4 (d1) -0.0080 0.0175 0.0199 -0.0227 -0.0087 0.0228 -0.0106 -0.0043 57. O 5 (S) 2.0865 -0.1641 -0.2729 0.0106 -0.0341 0.0157 0.0132 -0.0179 58. O 5 (S) -0.1641 0.4502 0.5068 -0.0238 0.0797 -0.0310 -0.0346 0.0615 59. O 5 (S) -0.2729 0.5068 0.6003 -0.0513 0.1293 -0.0816 -0.0516 0.0917 60. O 5 (px) 0.0106 -0.0238 -0.0513 0.5421 -0.0334 0.0425 0.2762 -0.0300 61. O 5 (py) -0.0341 0.0797 0.1293 -0.0334 0.6989 0.0410 -0.0570 0.4641 62. O 5 (pz) 0.0157 -0.0310 -0.0816 0.0425 0.0410 0.7367 0.0675 0.0475 63. O 5 (px) 0.0132 -0.0346 -0.0516 0.2762 -0.0570 0.0675 0.1526 -0.0401 64. O 5 (py) -0.0179 0.0615 0.0917 -0.0300 0.4641 0.0475 -0.0401 0.3126 65. O 5 (pz) 0.0091 -0.0249 -0.0604 0.0442 0.0403 0.4972 0.0531 0.0404 66. O 5 (d5) 0.0016 -0.0027 -0.0015 -0.0039 0.0138 0.0086 -0.0021 0.0092 67. O 5 (d2) 0.0013 -0.0026 -0.0036 0.0087 0.0032 0.0095 0.0047 0.0024 68. O 5 (d3) 0.0003 0.0002 0.0023 0.0003 0.0079 -0.0201 -0.0014 0.0046 69. O 5 (d4) -0.0028 0.0061 0.0065 0.0082 0.0148 0.0031 0.0033 0.0094 70. O 5 (d1) -0.0013 0.0029 0.0043 -0.0189 0.0055 0.0015 -0.0092 0.0039 71. O 6 (S) -0.0024 0.0049 0.0022 0.0082 0.0083 -0.0027 0.0020 0.0064 72. O 6 (S) 0.0030 -0.0090 0.0031 -0.0193 -0.0129 0.0048 -0.0052 -0.0147 73. O 6 (S) 0.0067 -0.0117 0.0015 0.0017 -0.0409 0.0096 0.0049 -0.0349 74. O 6 (px) -0.0296 0.0649 0.1378 0.1005 0.0026 -0.0130 0.0690 0.0035 75. O 6 (py) 0.0130 -0.0269 -0.0805 -0.0457 0.0002 -0.0538 -0.0655 -0.0138 76. O 6 (pz) -0.0044 0.0066 0.0346 -0.0066 -0.0662 -0.1377 -0.0021 -0.0569 77. O 6 (px) -0.0189 0.0446 0.0948 0.0713 0.0157 -0.0184 0.0478 0.0104 78. O 6 (py) 0.0111 -0.0250 -0.0620 -0.0437 -0.0083 -0.0415 -0.0492 -0.0140 79. O 6 (pz) -0.0041 0.0074 0.0283 -0.0027 -0.0546 -0.1181 -0.0020 -0.0460 80. O 6 (d5) 0.0000 0.0002 0.0008 0.0006 -0.0006 -0.0004 0.0000 -0.0007 81. O 6 (d2) -0.0000 0.0004 0.0005 0.0004 0.0003 -0.0004 0.0002 0.0005 82. O 6 (d3) -0.0001 0.0002 -0.0010 0.0019 -0.0014 0.0010 0.0006 -0.0009 83. O 6 (d4) -0.0004 -0.0000 -0.0032 0.0032 -0.0037 0.0011 0.0006 -0.0030 84. O 6 (d1) 0.0002 -0.0009 -0.0013 -0.0014 -0.0004 0.0001 -0.0000 0.0001 85. O 7 (S) 0.0003 -0.0014 0.0009 0.0006 -0.0007 -0.0017 0.0016 -0.0014 86. O 7 (S) -0.0014 0.0035 0.0038 -0.0025 0.0024 0.0019 -0.0044 0.0017 87. O 7 (S) 0.0009 0.0038 0.0066 0.0046 -0.0070 0.0241 -0.0009 -0.0062 88. O 7 (px) -0.0006 0.0025 -0.0046 -0.0030 0.0119 0.0077 0.0017 0.0180 89. O 7 (py) 0.0007 -0.0024 0.0070 0.0119 0.0319 0.0147 0.0090 0.0068 90. O 7 (pz) -0.0017 0.0019 0.0241 -0.0077 -0.0147 -0.0049 0.0175 -0.0091 91. O 7 (px) -0.0016 0.0044 0.0009 0.0017 0.0089 -0.0175 0.0013 0.0128 92. O 7 (py) 0.0014 -0.0017 0.0062 0.0180 0.0068 0.0091 0.0128 -0.0067 93. O 7 (pz) -0.0008 0.0010 0.0156 -0.0065 -0.0108 -0.0091 0.0111 -0.0067 94. O 7 (d5) -0.0001 0.0004 0.0009 0.0001 -0.0004 -0.0009 0.0002 -0.0001 95. O 7 (d2) -0.0002 0.0003 -0.0002 0.0009 -0.0010 0.0001 0.0006 -0.0006 96. O 7 (d3) 0.0000 -0.0000 0.0005 -0.0001 0.0009 0.0001 0.0005 0.0006 97. O 7 (d4) -0.0003 0.0008 0.0013 0.0010 -0.0009 0.0012 0.0008 -0.0007 98. O 7 (d1) -0.0000 0.0002 0.0000 -0.0013 -0.0002 -0.0015 -0.0010 -0.0001 99. O 8 (S) 0.0001 -0.0005 0.0008 0.0017 0.0048 0.0008 -0.0002 0.0026 100. O 8 (S) -0.0006 0.0009 -0.0020 -0.0031 -0.0094 0.0005 0.0003 -0.0061 101. O 8 (S) 0.0020 -0.0031 -0.0056 -0.0041 -0.0268 -0.0263 -0.0001 -0.0197 102. O 8 (px) 0.0014 -0.0002 -0.0131 0.0014 0.0078 0.0013 0.0103 0.0171 103. O 8 (py) -0.0036 0.0068 0.0312 -0.0163 -0.0368 -0.0019 -0.0167 -0.0394 104. O 8 (pz) -0.0041 0.0092 0.0193 -0.0162 -0.0496 0.0113 -0.0215 -0.0450 105. O 8 (px) 0.0016 -0.0020 -0.0111 0.0050 0.0135 0.0047 0.0095 0.0175 106. O 8 (py) -0.0000 0.0014 0.0169 -0.0132 -0.0337 -0.0046 -0.0122 -0.0330 107. O 8 (pz) -0.0027 0.0055 0.0111 -0.0100 -0.0424 0.0050 -0.0137 -0.0365 108. O 8 (d5) -0.0002 0.0002 0.0004 -0.0003 0.0000 -0.0002 -0.0004 -0.0001 109. O 8 (d2) -0.0001 0.0003 0.0007 -0.0004 -0.0011 -0.0001 -0.0005 -0.0010 110. O 8 (d3) -0.0002 0.0005 0.0011 -0.0005 -0.0008 0.0003 -0.0007 -0.0008 111. O 8 (d4) 0.0001 -0.0002 -0.0008 0.0004 -0.0004 -0.0008 0.0005 -0.0001 112. O 8 (d1) 0.0001 0.0000 0.0002 -0.0001 -0.0008 0.0000 0.0000 -0.0006 113. C 9 (S) -0.0035 0.0077 0.0131 -0.0131 0.0031 -0.0046 -0.0118 0.0034 114. C 9 (S) 0.0078 -0.0176 -0.0296 0.0304 -0.0091 0.0130 0.0224 -0.0089 115. C 9 (S) 0.0061 -0.0164 -0.0279 0.0399 -0.0297 0.0605 0.0289 -0.0209 116. C 9 (px) 0.0154 -0.0371 -0.0668 0.0565 0.0001 0.0090 0.0451 -0.0099 117. C 9 (py) 0.0040 -0.0091 -0.0217 0.0037 -0.0027 -0.0153 0.0030 -0.0014 118. C 9 (pz) -0.0023 0.0037 0.0191 -0.0024 -0.0112 -0.0079 -0.0049 -0.0135 119. C 9 (px) 0.0000 -0.0039 -0.0107 0.0248 0.0145 -0.0062 0.0150 0.0041 120. C 9 (py) 0.0012 -0.0035 -0.0094 0.0035 -0.0013 -0.0340 0.0009 0.0002 121. C 9 (pz) 0.0030 -0.0040 0.0009 -0.0033 -0.0265 -0.0133 -0.0012 -0.0194 122. C 9 (d5) 0.0006 -0.0012 -0.0012 0.0027 0.0013 -0.0015 0.0011 0.0007 123. C 9 (d2) 0.0006 -0.0015 -0.0018 0.0019 0.0021 -0.0009 0.0011 0.0007 124. C 9 (d3) -0.0001 -0.0001 -0.0011 0.0002 -0.0049 0.0031 0.0007 -0.0030 125. C 9 (d4) -0.0011 0.0017 0.0008 -0.0044 -0.0060 0.0025 -0.0014 -0.0042 126. C 9 (d1) -0.0004 0.0016 0.0027 -0.0032 -0.0033 0.0009 -0.0023 -0.0023 127. H10 (S) 0.0057 -0.0110 -0.0262 0.0192 0.0043 0.0016 0.0139 0.0063 128. H10 (S) -0.0003 0.0013 0.0020 -0.0016 0.0024 -0.0431 -0.0032 0.0013 129. H10 (px) 0.0001 -0.0008 -0.0016 0.0010 -0.0001 -0.0027 0.0008 -0.0004 130. H10 (py) 0.0001 -0.0001 -0.0006 -0.0002 -0.0004 -0.0003 0.0000 -0.0002 131. H10 (pz) 0.0002 -0.0004 -0.0012 0.0012 0.0000 -0.0009 0.0008 0.0001 132. H11 (S) -0.0120 0.0271 0.0520 -0.0430 -0.0116 0.0068 -0.0310 -0.0050 133. H11 (S) -0.0089 0.0201 0.0341 -0.0379 -0.0056 -0.0120 -0.0268 -0.0042 134. H11 (px) 0.0000 0.0003 0.0008 0.0007 -0.0015 0.0014 0.0004 -0.0013 135. H11 (py) -0.0004 0.0006 0.0013 -0.0011 0.0013 -0.0011 -0.0009 0.0011 136. H11 (pz) 0.0001 -0.0002 -0.0004 0.0008 -0.0004 0.0004 0.0005 -0.0004 137. H12 (S) 0.0054 -0.0121 -0.0207 0.0187 -0.0008 -0.0048 0.0111 -0.0014 138. H12 (S) -0.0025 0.0051 0.0048 0.0004 0.0334 0.0104 -0.0015 0.0240 139. H12 (px) 0.0002 -0.0007 -0.0017 0.0009 0.0025 0.0018 0.0009 0.0015 140. H12 (py) -0.0001 0.0005 0.0008 -0.0013 -0.0004 0.0003 -0.0007 -0.0001 141. H12 (pz) -0.0002 0.0003 0.0011 -0.0003 -0.0002 -0.0001 -0.0004 -0.0002 142. C13 (S) 0.0002 -0.0005 -0.0001 -0.0044 0.0045 -0.0036 -0.0017 0.0061 143. C13 (S) -0.0007 0.0008 0.0000 0.0097 -0.0151 0.0050 0.0063 -0.0151 144. C13 (S) -0.0001 -0.0060 -0.0078 0.0306 -0.0224 0.0376 0.0222 -0.0180 145. C13 (px) 0.0034 -0.0078 -0.0148 -0.0274 0.0229 -0.0174 -0.0178 0.0234 146. C13 (py) -0.0019 0.0026 0.0139 0.0152 -0.0168 0.0088 0.0168 -0.0170 147. C13 (pz) -0.0001 0.0011 -0.0060 0.0047 -0.0025 0.0073 -0.0022 -0.0025 148. C13 (px) 0.0033 -0.0056 -0.0122 -0.0312 0.0149 -0.0164 -0.0202 0.0123 149. C13 (py) -0.0013 0.0053 0.0166 0.0222 0.0014 0.0195 0.0195 -0.0007 150. C13 (pz) -0.0002 -0.0033 -0.0114 0.0017 -0.0068 0.0131 -0.0019 -0.0049 151. C13 (d5) -0.0000 -0.0002 -0.0003 0.0008 -0.0026 -0.0004 0.0006 -0.0018 152. C13 (d2) 0.0002 -0.0003 -0.0005 -0.0014 0.0026 0.0000 -0.0010 0.0020 153. C13 (d3) -0.0000 -0.0000 -0.0002 0.0008 -0.0016 -0.0003 0.0004 -0.0012 154. C13 (d4) 0.0003 -0.0005 -0.0006 0.0015 -0.0032 0.0008 0.0014 -0.0027 155. C13 (d1) 0.0002 -0.0004 -0.0004 0.0010 -0.0036 -0.0004 0.0010 -0.0025 156. H14 (S) -0.0001 -0.0008 0.0042 0.0016 -0.0081 -0.0068 0.0054 -0.0066 157. H14 (S) -0.0009 0.0009 0.0014 0.0083 -0.0012 0.0103 0.0062 0.0002 158. H14 (px) -0.0000 -0.0001 -0.0002 -0.0009 0.0006 -0.0006 -0.0005 0.0006 159. H14 (py) -0.0002 0.0002 0.0005 0.0011 -0.0011 0.0008 0.0010 -0.0009 160. H14 (pz) -0.0000 0.0001 0.0004 0.0004 0.0004 0.0004 0.0004 0.0001 161. H15 (S) 0.0005 -0.0023 -0.0031 0.0003 -0.0041 0.0001 0.0024 -0.0032 162. H15 (S) -0.0023 0.0050 0.0108 0.0146 -0.0070 -0.0126 0.0095 -0.0046 163. H15 (px) 0.0003 -0.0005 -0.0012 -0.0018 0.0014 0.0001 -0.0013 0.0014 164. H15 (py) -0.0003 0.0005 0.0013 0.0015 -0.0014 -0.0001 0.0012 -0.0011 165. H15 (pz) 0.0003 -0.0003 -0.0007 -0.0007 0.0005 0.0003 -0.0006 0.0003 166. H16 (S) 0.0015 -0.0018 -0.0132 -0.0141 0.0179 -0.0047 -0.0166 0.0156 167. H16 (S) -0.0003 0.0027 0.0013 -0.0131 0.0279 -0.0018 -0.0109 0.0227 168. H16 (px) 0.0004 -0.0005 -0.0004 -0.0006 0.0006 -0.0003 -0.0003 0.0005 169. H16 (py) 0.0001 -0.0001 -0.0007 -0.0002 -0.0004 -0.0002 -0.0005 -0.0003 170. H16 (pz) -0.0002 0.0003 0.0004 0.0004 -0.0000 0.0001 0.0002 -0.0001 171. H17 (S) 0.0038 -0.0165 -0.0095 0.0104 -0.0007 -0.0941 -0.0036 -0.0086 172. H17 (S) -0.0016 0.0023 0.0121 -0.0019 0.0023 -0.0966 -0.0088 -0.0032 173. H17 (px) -0.0012 0.0014 0.0016 -0.0036 -0.0032 -0.0003 -0.0019 -0.0018 174. H17 (py) -0.0004 0.0003 0.0000 -0.0032 -0.0056 0.0020 -0.0013 -0.0042 175. H17 (pz) 0.0010 -0.0008 -0.0006 0.0024 0.0028 -0.0012 0.0008 0.0019 176. H18 (S) 0.0005 0.0030 -0.0014 0.0031 -0.0044 -0.0272 -0.0006 0.0002 177. H18 (S) -0.0022 0.0043 0.0037 0.0017 -0.0030 -0.0148 -0.0008 -0.0019 178. H18 (px) -0.0005 0.0003 0.0004 0.0014 -0.0014 0.0016 0.0009 -0.0011 179. H18 (py) 0.0005 -0.0011 -0.0020 -0.0027 0.0023 0.0006 -0.0020 0.0020 180. H18 (pz) -0.0002 0.0004 0.0011 0.0012 -0.0013 0.0007 0.0009 -0.0012 AO 65 66 67 68 69 70 71 72 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0042 0.0002 -0.0006 -0.0000 0.0004 -0.0007 -0.0002 -0.0001 2. C 1 (S) 0.0257 -0.0001 0.0018 -0.0002 -0.0011 0.0015 0.0007 -0.0008 3. C 1 (S) -0.0006 0.0008 0.0009 0.0014 0.0002 0.0018 -0.0007 -0.0014 4. C 1 (px) -0.0018 -0.0001 -0.0006 -0.0000 -0.0001 0.0000 -0.0002 0.0008 5. C 1 (py) 0.0225 -0.0010 0.0029 0.0003 -0.0025 0.0033 0.0008 -0.0012 6. C 1 (pz) -0.0024 0.0000 0.0008 -0.0000 -0.0008 0.0004 0.0009 -0.0020 7. C 1 (px) -0.0491 -0.0013 -0.0007 0.0016 -0.0007 0.0003 0.0004 -0.0025 8. C 1 (py) 0.0011 0.0003 -0.0000 0.0005 0.0002 0.0005 -0.0018 0.0029 9. C 1 (pz) 0.0016 0.0003 0.0001 0.0000 0.0002 0.0002 0.0003 -0.0025 10. C 1 (d5) -0.0019 0.0002 -0.0000 0.0000 0.0000 -0.0001 0.0002 -0.0005 11. C 1 (d2) 0.0014 0.0001 -0.0000 -0.0001 0.0001 -0.0000 -0.0000 -0.0001 12. C 1 (d3) -0.0011 0.0002 -0.0001 -0.0001 -0.0001 0.0001 -0.0001 -0.0001 13. C 1 (d4) -0.0026 0.0003 -0.0002 0.0002 0.0005 -0.0004 -0.0001 0.0000 14. C 1 (d1) 0.0025 0.0001 -0.0001 -0.0002 -0.0004 0.0002 -0.0008 0.0014 15. C 2 (S) 0.0040 -0.0000 -0.0001 -0.0002 0.0001 0.0007 -0.0023 0.0050 16. C 2 (S) -0.0095 0.0001 0.0003 0.0006 0.0000 -0.0012 0.0051 -0.0108 17. C 2 (S) -0.0230 0.0011 -0.0014 0.0010 0.0000 0.0026 0.0005 0.0034 18. C 2 (px) 0.0118 0.0004 -0.0004 -0.0005 -0.0004 0.0011 0.0026 -0.0050 19. C 2 (py) -0.0196 0.0006 0.0013 0.0005 -0.0004 -0.0023 0.0093 -0.0232 20. C 2 (pz) -0.0126 -0.0003 0.0003 0.0002 0.0009 0.0016 -0.0047 0.0122 21. C 2 (px) -0.0247 -0.0004 -0.0004 0.0014 -0.0001 0.0014 0.0076 -0.0267 22. C 2 (py) -0.0236 0.0009 -0.0005 0.0006 -0.0002 0.0006 -0.0031 0.0071 23. C 2 (pz) -0.0068 -0.0004 0.0003 0.0001 0.0003 -0.0003 -0.0023 0.0058 24. C 2 (d5) -0.0027 0.0000 -0.0003 0.0002 -0.0000 0.0002 -0.0003 0.0005 25. C 2 (d2) 0.0000 -0.0000 -0.0000 0.0001 -0.0000 -0.0002 -0.0000 0.0003 26. C 2 (d3) 0.0031 0.0001 0.0002 -0.0001 0.0001 0.0003 0.0004 -0.0003 27. C 2 (d4) -0.0004 0.0000 -0.0002 0.0001 -0.0000 0.0001 0.0014 -0.0015 28. C 2 (d1) -0.0007 0.0002 -0.0002 0.0001 0.0001 0.0005 -0.0019 0.0020 29. C 3 (S) -0.0042 0.0034 -0.0012 0.0008 -0.0036 0.0046 0.0141 -0.0234 30. C 3 (S) 0.0110 -0.0048 0.0025 -0.0010 0.0052 -0.0080 -0.0156 0.0261 31. C 3 (S) -0.0118 -0.0023 0.0029 0.0012 0.0032 -0.0069 0.0072 -0.0014 32. C 3 (px) -0.0218 0.0056 -0.0042 0.0019 -0.0019 0.0130 -0.0350 0.0681 33. C 3 (py) 0.0357 -0.0010 0.0013 -0.0010 0.0064 0.0036 -0.0334 0.0692 34. C 3 (pz) 0.0734 0.0026 0.0088 -0.0044 0.0007 0.0006 0.0144 -0.0293 35. C 3 (px) 0.0216 0.0007 0.0002 -0.0014 -0.0015 0.0012 -0.0049 0.0377 36. C 3 (py) 0.0001 0.0013 0.0002 0.0001 0.0014 0.0032 -0.0109 0.0443 37. C 3 (pz) 0.0418 0.0006 0.0048 -0.0022 0.0010 0.0001 0.0048 -0.0194 38. C 3 (d5) 0.0033 0.0004 -0.0004 0.0000 -0.0002 0.0005 0.0044 -0.0083 39. C 3 (d2) -0.0393 -0.0007 -0.0003 0.0014 -0.0002 -0.0001 0.0059 -0.0108 40. C 3 (d3) 0.0025 0.0001 0.0005 -0.0002 -0.0001 -0.0000 0.0034 -0.0067 41. C 3 (d4) 0.0027 -0.0006 0.0002 -0.0003 -0.0002 -0.0011 -0.0022 0.0036 42. C 3 (d1) -0.0073 -0.0006 -0.0005 -0.0004 -0.0012 0.0008 -0.0150 0.0272 43. C 4 (S) -0.0165 0.0015 0.0023 0.0031 0.0007 -0.0036 0.0007 -0.0028 44. C 4 (S) 0.0349 -0.0021 -0.0035 -0.0051 -0.0016 0.0058 -0.0032 0.0045 45. C 4 (S) 0.0395 -0.0021 -0.0000 -0.0031 -0.0022 0.0043 0.0019 0.0005 46. C 4 (px) 0.0477 0.0009 -0.0022 -0.0078 -0.0111 0.0047 -0.0058 0.0105 47. C 4 (py) 0.0475 -0.0004 -0.0046 -0.0042 0.0019 0.0022 -0.0038 0.0072 48. C 4 (pz) -0.0465 0.0067 -0.0037 -0.0010 0.0019 -0.0046 0.0020 -0.0040 49. C 4 (px) 0.0504 0.0018 -0.0002 -0.0044 -0.0050 0.0019 -0.0000 0.0083 50. C 4 (py) 0.0360 0.0010 -0.0016 -0.0013 0.0024 0.0004 -0.0022 0.0027 51. C 4 (pz) 0.0010 0.0032 -0.0017 -0.0010 0.0012 -0.0020 -0.0000 -0.0004 52. C 4 (d5) -0.0226 -0.0000 -0.0005 0.0008 -0.0000 -0.0002 -0.0000 -0.0003 53. C 4 (d2) 0.0095 0.0007 0.0005 -0.0000 0.0009 -0.0004 0.0003 -0.0007 54. C 4 (d3) 0.0087 0.0002 0.0006 -0.0001 0.0002 -0.0005 0.0002 -0.0004 55. C 4 (d4) 0.0033 -0.0006 0.0000 -0.0005 -0.0003 -0.0007 -0.0003 0.0007 56. C 4 (d1) 0.0141 0.0003 -0.0002 -0.0009 -0.0004 0.0008 -0.0003 0.0008 57. O 5 (S) 0.0091 0.0016 0.0013 0.0003 -0.0028 -0.0013 -0.0024 0.0030 58. O 5 (S) -0.0249 -0.0027 -0.0026 0.0002 0.0061 0.0029 0.0049 -0.0090 59. O 5 (S) -0.0604 -0.0015 -0.0036 0.0023 0.0065 0.0043 0.0022 0.0031 60. O 5 (px) 0.0442 -0.0039 0.0087 0.0003 0.0082 -0.0189 0.0082 -0.0193 61. O 5 (py) 0.0403 0.0138 0.0032 0.0079 0.0148 0.0055 0.0083 -0.0129 62. O 5 (pz) 0.4972 0.0086 0.0095 -0.0201 0.0031 0.0015 -0.0027 0.0048 63. O 5 (px) 0.0531 -0.0021 0.0047 -0.0014 0.0033 -0.0092 0.0020 -0.0052 64. O 5 (py) 0.0404 0.0092 0.0024 0.0046 0.0094 0.0039 0.0064 -0.0147 65. O 5 (pz) 0.3383 0.0057 0.0065 -0.0131 0.0026 0.0005 -0.0017 0.0041 66. O 5 (d5) 0.0057 0.0006 0.0001 -0.0001 0.0001 0.0002 0.0003 -0.0005 67. O 5 (d2) 0.0065 0.0001 0.0005 -0.0002 0.0002 -0.0003 0.0005 -0.0007 68. O 5 (d3) -0.0131 -0.0001 -0.0002 0.0008 0.0001 -0.0000 0.0000 -0.0003 69. O 5 (d4) 0.0026 0.0001 0.0002 0.0001 0.0008 -0.0001 -0.0007 0.0007 70. O 5 (d1) 0.0005 0.0002 -0.0003 -0.0000 -0.0001 0.0009 -0.0009 0.0015 71. O 6 (S) -0.0017 0.0003 0.0005 0.0000 -0.0007 -0.0009 2.0881 -0.1685 72. O 6 (S) 0.0041 -0.0005 -0.0007 -0.0003 0.0007 0.0015 -0.1685 0.4572 73. O 6 (S) 0.0077 -0.0006 -0.0002 -0.0007 -0.0008 -0.0001 -0.2509 0.4678 74. O 6 (px) -0.0114 0.0027 0.0035 0.0011 -0.0042 -0.0052 -0.0309 0.0663 75. O 6 (py) -0.0400 -0.0021 0.0022 -0.0008 -0.0015 -0.0010 -0.0254 0.0579 76. O 6 (pz) -0.1184 -0.0019 0.0050 0.0017 -0.0000 0.0030 0.0109 -0.0249 77. O 6 (px) -0.0135 0.0017 0.0020 0.0013 -0.0017 -0.0030 -0.0308 0.0801 78. O 6 (py) -0.0308 -0.0017 0.0010 -0.0004 -0.0009 -0.0003 -0.0233 0.0644 79. O 6 (pz) -0.0960 -0.0016 0.0026 0.0017 -0.0005 0.0016 0.0099 -0.0272 80. O 6 (d5) -0.0008 0.0000 0.0002 -0.0000 -0.0001 -0.0000 -0.0005 0.0010 81. O 6 (d2) 0.0006 0.0000 -0.0002 0.0001 -0.0001 -0.0002 0.0002 -0.0004 82. O 6 (d3) 0.0014 -0.0001 -0.0002 -0.0000 -0.0001 -0.0002 -0.0002 0.0006 83. O 6 (d4) 0.0008 -0.0002 0.0000 -0.0001 0.0002 -0.0000 -0.0001 0.0004 84. O 6 (d1) 0.0004 -0.0001 -0.0002 0.0000 0.0002 0.0002 -0.0009 0.0018 85. O 7 (S) -0.0008 -0.0001 0.0002 -0.0000 -0.0003 -0.0000 0.0001 -0.0006 86. O 7 (S) 0.0010 0.0004 -0.0003 0.0000 0.0008 0.0002 -0.0005 0.0009 87. O 7 (S) 0.0156 0.0009 0.0002 -0.0005 0.0013 0.0000 0.0008 -0.0020 88. O 7 (px) 0.0065 -0.0001 0.0009 -0.0001 -0.0010 0.0013 -0.0017 0.0031 89. O 7 (py) 0.0108 0.0004 -0.0010 0.0009 0.0009 0.0002 -0.0048 0.0094 90. O 7 (pz) -0.0091 -0.0009 -0.0001 -0.0001 0.0012 -0.0015 0.0008 0.0005 91. O 7 (px) -0.0111 -0.0002 0.0006 0.0005 -0.0008 0.0010 0.0002 -0.0003 92. O 7 (py) 0.0067 0.0001 -0.0006 0.0006 0.0007 0.0001 -0.0026 0.0061 93. O 7 (pz) -0.0100 -0.0008 -0.0001 0.0001 0.0008 -0.0011 0.0013 -0.0024 94. O 7 (d5) -0.0008 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0001 95. O 7 (d2) 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0002 96. O 7 (d3) -0.0001 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0001 0.0002 97. O 7 (d4) 0.0008 0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0001 -0.0001 98. O 7 (d1) -0.0011 0.0000 -0.0000 0.0000 0.0000 -0.0001 0.0001 -0.0002 99. O 8 (S) 0.0013 -0.0000 0.0000 0.0001 0.0001 0.0001 0.0001 -0.0003 100. O 8 (S) -0.0024 -0.0001 -0.0002 -0.0002 -0.0001 -0.0002 -0.0003 0.0006 101. O 8 (S) -0.0219 -0.0008 -0.0006 0.0003 -0.0006 -0.0001 -0.0003 0.0003 102. O 8 (px) 0.0030 0.0001 0.0005 0.0001 -0.0000 0.0001 -0.0004 0.0010 103. O 8 (py) -0.0038 0.0012 -0.0017 -0.0007 0.0009 -0.0016 -0.0002 0.0008 104. O 8 (pz) 0.0103 -0.0008 -0.0001 -0.0005 -0.0004 -0.0000 -0.0018 0.0020 105. O 8 (px) 0.0051 0.0000 0.0005 0.0001 -0.0000 0.0002 -0.0002 0.0008 106. O 8 (py) -0.0055 0.0007 -0.0013 -0.0005 0.0005 -0.0011 0.0003 -0.0003 107. O 8 (pz) 0.0051 -0.0007 -0.0001 -0.0003 -0.0004 0.0000 -0.0014 0.0022 108. O 8 (d5) -0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 109. O 8 (d2) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 110. O 8 (d3) 0.0003 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 111. O 8 (d4) -0.0005 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0001 112. O 8 (d1) 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 113. C 9 (S) -0.0058 0.0005 -0.0001 -0.0001 -0.0010 0.0002 -0.0002 0.0003 114. C 9 (S) 0.0135 -0.0013 0.0006 0.0002 0.0022 -0.0007 0.0001 -0.0008 115. C 9 (S) 0.0424 -0.0003 0.0010 -0.0017 0.0010 -0.0015 0.0005 0.0027 116. C 9 (px) 0.0143 -0.0033 0.0002 0.0012 0.0069 -0.0006 0.0016 -0.0025 117. C 9 (py) -0.0148 -0.0001 -0.0004 -0.0006 -0.0017 -0.0007 0.0001 -0.0002 118. C 9 (pz) -0.0034 -0.0012 -0.0008 0.0011 0.0006 -0.0002 -0.0002 -0.0003 119. C 9 (px) -0.0020 -0.0009 -0.0001 0.0008 0.0030 -0.0006 0.0012 -0.0004 120. C 9 (py) -0.0242 -0.0006 -0.0002 0.0005 -0.0009 -0.0001 -0.0001 -0.0005 121. C 9 (pz) -0.0091 -0.0010 -0.0005 0.0004 -0.0006 -0.0001 -0.0000 0.0013 122. C 9 (d5) -0.0014 0.0002 -0.0000 -0.0001 -0.0000 -0.0002 0.0000 -0.0000 123. C 9 (d2) -0.0008 0.0001 -0.0002 -0.0001 0.0003 -0.0000 0.0001 -0.0001 124. C 9 (d3) 0.0020 -0.0001 0.0001 -0.0001 -0.0001 -0.0000 -0.0000 0.0000 125. C 9 (d4) 0.0016 -0.0001 -0.0002 -0.0002 0.0001 0.0002 -0.0001 0.0002 126. C 9 (d1) 0.0000 0.0001 -0.0001 -0.0001 -0.0002 -0.0001 -0.0002 0.0003 127. H10 (S) 0.0003 0.0010 0.0005 -0.0009 -0.0001 -0.0005 0.0002 0.0000 128. H10 (S) -0.0318 0.0006 -0.0008 0.0004 -0.0005 -0.0003 0.0004 0.0000 129. H10 (px) -0.0016 -0.0001 -0.0000 0.0001 0.0002 -0.0000 0.0000 -0.0001 130. H10 (py) -0.0003 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 131. H10 (pz) -0.0005 -0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0001 132. H11 (S) 0.0039 0.0010 -0.0002 -0.0001 -0.0024 0.0009 -0.0012 0.0016 133. H11 (S) -0.0099 0.0005 -0.0006 0.0002 -0.0013 0.0008 -0.0005 0.0011 134. H11 (px) 0.0012 -0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 135. H11 (py) -0.0008 0.0000 -0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 136. H11 (pz) 0.0003 -0.0001 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 137. H12 (S) -0.0039 -0.0007 0.0001 -0.0000 -0.0007 -0.0009 0.0001 -0.0007 138. H12 (S) 0.0072 0.0004 0.0005 0.0000 -0.0001 0.0001 0.0006 -0.0010 139. H12 (px) 0.0015 -0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 -0.0002 140. H12 (py) 0.0001 0.0000 0.0000 -0.0000 -0.0001 0.0001 -0.0000 0.0001 141. H12 (pz) 0.0001 -0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 142. C13 (S) -0.0028 0.0001 0.0000 0.0002 0.0000 0.0000 -0.0009 0.0019 143. C13 (S) 0.0033 -0.0004 -0.0001 -0.0003 0.0000 -0.0002 0.0022 -0.0046 144. C13 (S) 0.0249 0.0001 0.0001 -0.0015 0.0002 -0.0009 -0.0008 0.0072 145. C13 (px) -0.0131 -0.0001 0.0003 0.0005 0.0004 -0.0000 0.0010 -0.0036 146. C13 (py) 0.0084 -0.0002 -0.0003 -0.0003 0.0001 0.0004 0.0043 -0.0085 147. C13 (pz) 0.0079 0.0001 -0.0003 -0.0002 -0.0004 -0.0002 -0.0008 -0.0004 148. C13 (px) -0.0113 -0.0003 -0.0003 0.0006 0.0003 0.0005 0.0065 -0.0148 149. C13 (py) 0.0151 0.0005 -0.0000 -0.0003 0.0003 -0.0002 -0.0011 0.0024 150. C13 (pz) 0.0106 -0.0001 -0.0002 -0.0005 -0.0003 -0.0003 -0.0003 0.0020 151. C13 (d5) -0.0004 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0001 0.0004 152. C13 (d2) 0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0001 0.0007 -0.0013 153. C13 (d3) -0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0003 -0.0002 154. C13 (d4) 0.0007 -0.0001 -0.0001 -0.0001 -0.0000 0.0001 -0.0003 0.0006 155. C13 (d1) -0.0003 -0.0001 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0004 156. H14 (S) -0.0074 -0.0003 0.0002 0.0001 0.0004 0.0001 0.0016 -0.0014 157. H14 (S) 0.0070 0.0001 0.0001 -0.0002 0.0002 0.0001 -0.0023 0.0051 158. H14 (px) -0.0005 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0001 159. H14 (py) 0.0007 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0002 160. H14 (pz) 0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0001 161. H15 (S) 0.0014 -0.0004 0.0000 -0.0001 0.0001 0.0001 0.0028 -0.0079 162. H15 (S) -0.0087 -0.0002 0.0004 0.0003 -0.0002 -0.0003 -0.0053 0.0100 163. H15 (px) 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0003 -0.0003 164. H15 (py) -0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0003 0.0006 165. H15 (pz) 0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0002 -0.0004 166. H16 (S) -0.0044 0.0002 0.0002 0.0002 -0.0001 -0.0006 -0.0025 0.0038 167. H16 (S) -0.0014 0.0006 0.0002 0.0003 -0.0000 -0.0003 -0.0018 0.0030 168. H16 (px) -0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0000 169. H16 (py) -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0003 170. H16 (pz) 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0003 171. H17 (S) -0.0736 0.0037 -0.0061 -0.0021 -0.0008 -0.0007 0.0001 -0.0005 172. H17 (S) -0.0700 0.0010 -0.0026 0.0012 -0.0004 -0.0005 0.0003 -0.0004 173. H17 (px) -0.0004 -0.0000 -0.0000 -0.0001 -0.0002 0.0001 -0.0004 0.0003 174. H17 (py) 0.0011 -0.0001 -0.0001 -0.0001 0.0000 0.0000 -0.0000 0.0002 175. H17 (pz) -0.0003 -0.0001 0.0004 0.0004 0.0001 -0.0002 0.0000 -0.0002 176. H18 (S) -0.0210 -0.0002 -0.0002 0.0009 0.0006 0.0011 -0.0016 0.0057 177. H18 (S) -0.0096 0.0000 -0.0007 0.0005 0.0003 0.0008 -0.0010 0.0013 178. H18 (px) 0.0011 -0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0001 0.0005 179. H18 (py) 0.0003 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0004 -0.0007 180. H18 (pz) 0.0008 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0002 0.0003 AO 73 74 75 76 77 78 79 80 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0022 -0.0009 0.0022 0.0022 -0.0007 0.0016 0.0037 0.0000 2. C 1 (S) -0.0051 -0.0015 -0.0065 -0.0115 -0.0004 -0.0055 -0.0120 -0.0002 3. C 1 (S) -0.0085 0.0052 -0.0230 -0.0072 0.0066 -0.0159 -0.0071 -0.0006 4. C 1 (px) 0.0008 -0.0014 -0.0025 0.0042 -0.0014 -0.0015 0.0053 -0.0002 5. C 1 (py) -0.0089 0.0011 -0.0129 -0.0171 0.0020 -0.0110 -0.0165 -0.0003 6. C 1 (pz) -0.0036 0.0013 0.0080 -0.0069 0.0005 0.0039 -0.0051 -0.0000 7. C 1 (px) -0.0030 0.0010 0.0028 0.0394 0.0018 0.0027 0.0277 0.0004 8. C 1 (py) 0.0015 0.0023 -0.0120 0.0014 0.0037 -0.0092 0.0012 -0.0003 9. C 1 (pz) -0.0046 -0.0068 0.0008 -0.0008 -0.0042 0.0009 -0.0008 -0.0002 10. C 1 (d5) -0.0013 0.0005 -0.0008 -0.0003 0.0005 -0.0006 -0.0002 -0.0000 11. C 1 (d2) -0.0031 -0.0024 0.0009 -0.0003 -0.0020 0.0012 -0.0006 -0.0000 12. C 1 (d3) -0.0008 0.0010 -0.0012 0.0000 0.0008 -0.0009 0.0000 -0.0000 13. C 1 (d4) 0.0007 0.0013 -0.0005 0.0028 0.0012 -0.0004 0.0027 0.0000 14. C 1 (d1) 0.0028 -0.0032 -0.0024 0.0033 -0.0015 -0.0020 0.0027 -0.0000 15. C 2 (S) 0.0018 0.0078 -0.0271 0.0107 0.0073 -0.0167 0.0077 -0.0004 16. C 2 (S) -0.0076 -0.0048 0.0490 -0.0221 -0.0100 0.0344 -0.0162 0.0006 17. C 2 (S) 0.0061 -0.1210 0.2627 -0.0733 -0.0907 0.1727 -0.0487 0.0013 18. C 2 (px) -0.0057 -0.0016 -0.0002 0.0148 -0.0017 0.0004 0.0106 -0.0004 19. C 2 (py) -0.0278 -0.0128 0.0956 -0.0369 -0.0232 0.0749 -0.0313 0.0013 20. C 2 (pz) 0.0125 0.0066 -0.0613 -0.0123 0.0114 -0.0456 -0.0128 -0.0003 21. C 2 (px) -0.0339 -0.0321 -0.0223 0.0577 -0.0179 -0.0127 0.0386 -0.0005 22. C 2 (py) 0.0103 -0.0280 0.1180 -0.0269 -0.0249 0.0796 -0.0184 0.0013 23. C 2 (pz) 0.0061 0.0466 -0.0868 0.0105 0.0347 -0.0588 0.0057 -0.0003 24. C 2 (d5) 0.0013 -0.0020 -0.0037 -0.0099 -0.0008 -0.0028 -0.0061 -0.0002 25. C 2 (d2) 0.0024 0.0033 -0.0000 -0.0008 0.0022 -0.0004 0.0001 0.0000 26. C 2 (d3) 0.0006 0.0001 0.0059 0.0103 0.0004 0.0027 0.0066 0.0003 27. C 2 (d4) -0.0001 -0.0010 0.0042 -0.0032 -0.0006 0.0012 -0.0009 -0.0000 28. C 2 (d1) -0.0011 -0.0066 -0.0082 0.0044 -0.0030 -0.0048 0.0027 -0.0002 29. C 3 (S) -0.0147 0.0771 0.0593 -0.0255 0.0462 0.0255 -0.0110 0.0030 30. C 3 (S) -0.0278 -0.1920 -0.1267 0.0537 -0.1058 -0.0492 0.0202 -0.0055 31. C 3 (S) -0.0186 -0.0126 -0.0821 0.0336 -0.0032 -0.0385 0.0146 -0.0014 32. C 3 (px) 0.0029 -0.1365 -0.2405 0.1165 -0.0627 -0.1239 0.0620 -0.0051 33. C 3 (py) 0.0250 -0.2391 -0.0660 0.1573 -0.1178 -0.0357 0.0931 -0.0033 34. C 3 (pz) -0.0121 0.1189 0.1544 0.2790 0.0621 0.0907 0.1688 0.0107 35. C 3 (px) 0.0407 0.0865 -0.0484 0.0119 0.0553 -0.0310 0.0060 0.0010 36. C 3 (py) 0.0513 -0.0416 0.1649 0.0107 -0.0261 0.1009 0.0067 0.0024 37. C 3 (pz) -0.0243 0.0181 0.0123 0.1691 0.0108 0.0081 0.1012 0.0038 38. C 3 (d5) -0.0086 -0.0084 0.0014 -0.0233 -0.0066 0.0004 -0.0150 -0.0004 39. C 3 (d2) -0.0096 0.0063 0.0187 0.0378 0.0034 0.0112 0.0268 0.0009 40. C 3 (d3) -0.0049 0.0213 -0.0091 0.0264 0.0132 -0.0075 0.0175 0.0007 41. C 3 (d4) 0.0074 0.0547 -0.0599 0.0103 0.0367 -0.0404 0.0078 0.0000 42. C 3 (d1) 0.0245 -0.0222 0.0033 0.0189 -0.0117 0.0065 0.0113 -0.0001 43. C 4 (S) 0.0038 0.0101 -0.0017 0.0015 0.0082 -0.0020 0.0015 0.0002 44. C 4 (S) -0.0036 -0.0360 0.0002 -0.0040 -0.0253 0.0022 -0.0037 -0.0007 45. C 4 (S) -0.0054 -0.0164 -0.0022 -0.0111 -0.0133 -0.0001 -0.0119 -0.0002 46. C 4 (px) 0.0095 -0.0563 0.0039 -0.0025 -0.0429 0.0080 -0.0027 -0.0006 47. C 4 (py) 0.0095 -0.0412 0.0073 0.0017 -0.0307 0.0099 0.0036 -0.0004 48. C 4 (pz) 0.0008 0.0277 -0.0038 0.0138 0.0223 -0.0063 0.0185 0.0001 49. C 4 (px) 0.0122 0.0000 0.0184 -0.0364 -0.0059 0.0109 -0.0252 0.0002 50. C 4 (py) -0.0002 -0.0170 -0.0208 -0.0148 -0.0105 -0.0113 -0.0094 -0.0009 51. C 4 (pz) 0.0034 0.0084 -0.0030 -0.0186 0.0069 -0.0043 -0.0083 -0.0003 52. C 4 (d5) -0.0011 -0.0016 0.0016 0.0082 -0.0001 0.0014 0.0067 -0.0000 53. C 4 (d2) -0.0012 0.0007 -0.0010 -0.0051 0.0011 -0.0012 -0.0041 -0.0000 54. C 4 (d3) 0.0002 0.0028 -0.0018 -0.0039 0.0020 -0.0018 -0.0031 0.0000 55. C 4 (d4) 0.0038 0.0064 0.0002 0.0020 0.0032 -0.0001 0.0019 0.0002 56. C 4 (d1) 0.0007 -0.0019 -0.0031 -0.0033 -0.0019 -0.0018 -0.0028 -0.0000 57. O 5 (S) 0.0067 -0.0296 0.0130 -0.0044 -0.0189 0.0111 -0.0041 0.0000 58. O 5 (S) -0.0117 0.0649 -0.0269 0.0066 0.0446 -0.0250 0.0074 0.0002 59. O 5 (S) 0.0015 0.1378 -0.0805 0.0346 0.0948 -0.0620 0.0283 0.0008 60. O 5 (px) 0.0017 0.1005 -0.0457 -0.0066 0.0713 -0.0437 -0.0027 0.0006 61. O 5 (py) -0.0409 0.0026 0.0002 -0.0662 0.0157 -0.0083 -0.0546 -0.0006 62. O 5 (pz) 0.0096 -0.0130 -0.0538 -0.1377 -0.0184 -0.0415 -0.1181 -0.0004 63. O 5 (px) 0.0049 0.0690 -0.0655 -0.0021 0.0478 -0.0492 -0.0020 0.0000 64. O 5 (py) -0.0349 0.0035 -0.0138 -0.0569 0.0104 -0.0140 -0.0460 -0.0007 65. O 5 (pz) 0.0077 -0.0114 -0.0400 -0.1184 -0.0135 -0.0308 -0.0960 -0.0008 66. O 5 (d5) -0.0006 0.0027 -0.0021 -0.0019 0.0017 -0.0017 -0.0016 0.0000 67. O 5 (d2) -0.0002 0.0035 0.0022 0.0050 0.0020 0.0010 0.0026 0.0002 68. O 5 (d3) -0.0007 0.0011 -0.0008 0.0017 0.0013 -0.0004 0.0017 -0.0000 69. O 5 (d4) -0.0008 -0.0042 -0.0015 -0.0000 -0.0017 -0.0009 -0.0005 -0.0001 70. O 5 (d1) -0.0001 -0.0052 -0.0010 0.0030 -0.0030 -0.0003 0.0016 -0.0000 71. O 6 (S) -0.2509 -0.0309 -0.0254 0.0109 -0.0308 -0.0233 0.0099 -0.0005 72. O 6 (S) 0.4678 0.0663 0.0579 -0.0249 0.0801 0.0644 -0.0272 0.0010 73. O 6 (S) 0.5095 0.1632 0.1177 -0.0521 0.1343 0.0935 -0.0403 0.0036 74. O 6 (px) 0.1632 0.6705 -0.0949 0.0214 0.4108 -0.0966 0.0285 0.0112 75. O 6 (py) 0.1177 -0.0949 0.6935 -0.0328 -0.0905 0.4311 -0.0151 0.0105 76. O 6 (pz) -0.0521 0.0214 -0.0328 0.5741 0.0269 -0.0137 0.3663 0.0086 77. O 6 (px) 0.1343 0.4108 -0.0905 0.0269 0.2589 -0.0765 0.0249 0.0063 78. O 6 (py) 0.0935 -0.0966 0.4311 -0.0137 -0.0765 0.2743 -0.0072 0.0058 79. O 6 (pz) -0.0403 0.0285 -0.0151 0.3663 0.0249 -0.0072 0.2367 0.0058 80. O 6 (d5) 0.0036 0.0112 0.0105 0.0086 0.0063 0.0058 0.0058 0.0006 81. O 6 (d2) 0.0018 0.0073 -0.0000 -0.0196 0.0038 -0.0008 -0.0119 -0.0002 82. O 6 (d3) 0.0024 -0.0000 0.0073 -0.0174 -0.0008 0.0041 -0.0108 -0.0002 83. O 6 (d4) -0.0006 -0.0193 0.0164 0.0004 -0.0122 0.0109 0.0001 -0.0001 84. O 6 (d1) -0.0031 -0.0169 -0.0195 -0.0002 -0.0088 -0.0104 -0.0009 -0.0007 85. O 7 (S) 0.0020 -0.0014 0.0037 -0.0041 -0.0016 0.0000 -0.0027 -0.0002 86. O 7 (S) -0.0031 0.0002 -0.0068 0.0092 0.0020 -0.0014 0.0055 0.0002 87. O 7 (S) -0.0056 0.0131 -0.0313 0.0193 0.0111 -0.0170 0.0111 0.0004 88. O 7 (px) 0.0041 0.0014 -0.0163 0.0162 0.0050 -0.0132 0.0100 0.0003 89. O 7 (py) 0.0269 0.0077 -0.0368 0.0496 0.0135 -0.0338 0.0424 -0.0000 90. O 7 (pz) -0.0263 -0.0013 0.0019 0.0113 -0.0047 0.0046 0.0050 -0.0002 91. O 7 (px) 0.0001 0.0103 -0.0168 0.0216 0.0095 -0.0122 0.0137 0.0004 92. O 7 (py) 0.0197 0.0171 -0.0395 0.0450 0.0175 -0.0330 0.0365 0.0001 93. O 7 (pz) -0.0219 -0.0030 0.0038 0.0103 -0.0051 0.0055 0.0051 -0.0001 94. O 7 (d5) -0.0008 -0.0001 -0.0012 -0.0008 -0.0000 -0.0007 -0.0007 -0.0000 95. O 7 (d2) 0.0006 0.0005 -0.0017 0.0001 0.0005 -0.0013 0.0001 -0.0000 96. O 7 (d3) -0.0003 0.0001 -0.0007 0.0005 0.0001 -0.0005 0.0003 0.0000 97. O 7 (d4) -0.0006 0.0000 -0.0009 -0.0004 0.0000 -0.0005 -0.0004 -0.0000 98. O 7 (d1) -0.0001 -0.0001 0.0016 -0.0000 -0.0002 0.0011 0.0000 0.0000 99. O 8 (S) -0.0003 0.0004 0.0002 -0.0018 0.0002 -0.0003 -0.0014 -0.0000 100. O 8 (S) 0.0003 -0.0010 -0.0008 0.0020 -0.0008 0.0003 0.0022 -0.0000 101. O 8 (S) 0.0003 -0.0010 0.0010 0.0193 -0.0005 0.0014 0.0154 0.0002 102. O 8 (px) 0.0010 0.0019 -0.0046 0.0065 0.0021 -0.0038 0.0023 0.0002 103. O 8 (py) -0.0010 -0.0046 0.0091 0.0055 -0.0040 0.0084 0.0043 0.0001 104. O 8 (pz) 0.0193 -0.0065 -0.0055 0.0058 -0.0019 -0.0061 0.0063 0.0000 105. O 8 (px) 0.0005 0.0021 -0.0040 0.0019 0.0021 -0.0036 -0.0002 0.0001 106. O 8 (py) -0.0014 -0.0038 0.0084 0.0061 -0.0036 0.0075 0.0048 0.0001 107. O 8 (pz) 0.0154 -0.0023 -0.0043 0.0063 0.0002 -0.0048 0.0061 0.0001 108. O 8 (d5) 0.0002 -0.0002 -0.0001 0.0000 -0.0001 -0.0001 0.0001 -0.0000 109. O 8 (d2) 0.0004 -0.0001 0.0001 0.0002 -0.0000 -0.0000 0.0002 0.0000 110. O 8 (d3) 0.0003 -0.0001 0.0001 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 111. O 8 (d4) 0.0003 0.0001 -0.0000 0.0005 0.0001 -0.0000 0.0004 0.0000 112. O 8 (d1) 0.0000 0.0002 0.0000 0.0003 0.0001 0.0001 0.0002 0.0000 113. C 9 (S) -0.0004 -0.0033 0.0014 0.0011 -0.0023 0.0012 0.0010 -0.0000 114. C 9 (S) 0.0016 0.0077 -0.0053 -0.0023 0.0052 -0.0046 -0.0021 0.0000 115. C 9 (S) 0.0098 0.0188 0.0065 -0.0255 0.0096 0.0010 -0.0176 0.0003 116. C 9 (px) -0.0053 0.0181 -0.0038 -0.0042 0.0125 -0.0039 -0.0036 0.0001 117. C 9 (py) -0.0028 -0.0008 0.0010 0.0043 -0.0008 0.0015 0.0037 0.0000 118. C 9 (pz) 0.0033 0.0008 0.0014 0.0032 0.0007 0.0008 0.0024 0.0001 119. C 9 (px) -0.0000 0.0139 0.0084 -0.0040 0.0089 0.0041 -0.0023 0.0003 120. C 9 (py) -0.0020 -0.0050 0.0007 0.0152 -0.0022 0.0011 0.0109 0.0000 121. C 9 (pz) 0.0047 0.0078 0.0067 0.0083 0.0041 0.0039 0.0064 0.0004 122. C 9 (d5) 0.0002 0.0013 -0.0007 0.0011 0.0009 -0.0006 0.0010 0.0000 123. C 9 (d2) -0.0001 0.0012 -0.0005 0.0006 0.0009 -0.0005 0.0007 0.0000 124. C 9 (d3) 0.0001 -0.0004 -0.0000 -0.0005 -0.0005 0.0001 -0.0005 -0.0000 125. C 9 (d4) 0.0001 -0.0024 0.0010 0.0003 -0.0017 0.0008 0.0002 -0.0000 126. C 9 (d1) 0.0007 -0.0016 0.0009 0.0008 -0.0011 0.0007 0.0007 0.0000 127. H10 (S) -0.0009 0.0056 -0.0040 0.0001 0.0037 -0.0032 0.0007 -0.0000 128. H10 (S) -0.0008 0.0069 0.0067 0.0156 0.0046 0.0044 0.0127 0.0003 129. H10 (px) -0.0002 0.0004 0.0004 0.0005 0.0003 0.0002 0.0004 0.0000 130. H10 (py) -0.0001 0.0002 0.0001 0.0000 0.0001 0.0001 0.0000 0.0000 131. H10 (pz) -0.0001 0.0003 0.0002 0.0001 0.0002 0.0001 0.0001 0.0000 132. H11 (S) 0.0060 -0.0155 0.0040 0.0005 -0.0105 0.0032 0.0000 -0.0001 133. H11 (S) 0.0025 -0.0141 0.0084 0.0050 -0.0093 0.0065 0.0039 -0.0000 134. H11 (px) 0.0005 0.0010 -0.0006 -0.0001 0.0006 -0.0005 -0.0001 0.0000 135. H11 (py) -0.0000 -0.0004 -0.0000 0.0002 -0.0002 0.0000 0.0001 -0.0000 136. H11 (pz) -0.0001 0.0001 -0.0002 -0.0002 0.0001 -0.0001 -0.0002 -0.0000 137. H12 (S) -0.0007 0.0045 -0.0028 0.0007 0.0028 -0.0018 0.0003 0.0000 138. H12 (S) -0.0027 0.0032 0.0010 -0.0118 0.0018 0.0005 -0.0092 -0.0000 139. H12 (px) -0.0004 0.0004 0.0002 -0.0011 0.0002 0.0000 -0.0008 -0.0000 140. H12 (py) -0.0001 -0.0001 -0.0000 -0.0002 -0.0001 0.0000 -0.0001 -0.0000 141. H12 (pz) 0.0001 -0.0004 -0.0002 -0.0000 -0.0002 -0.0001 -0.0001 -0.0000 142. C13 (S) 0.0002 0.0046 -0.0085 -0.0023 0.0028 -0.0041 -0.0017 -0.0000 143. C13 (S) -0.0049 -0.0161 0.0273 0.0089 -0.0106 0.0156 0.0063 0.0001 144. C13 (S) 0.0091 0.0046 0.0061 -0.0121 0.0029 0.0011 -0.0074 -0.0001 145. C13 (px) -0.0096 -0.0127 -0.0113 -0.0192 -0.0068 -0.0064 -0.0146 -0.0002 146. C13 (py) -0.0174 -0.0192 0.0268 -0.0020 -0.0149 0.0169 0.0015 -0.0003 147. C13 (pz) 0.0124 0.0005 -0.0005 -0.0108 0.0003 -0.0007 -0.0044 -0.0004 148. C13 (px) -0.0223 -0.0491 0.0157 -0.0102 -0.0316 0.0122 -0.0076 -0.0006 149. C13 (py) 0.0006 0.0299 -0.0307 -0.0159 0.0193 -0.0216 -0.0089 -0.0004 150. C13 (pz) 0.0093 -0.0137 0.0182 -0.0231 -0.0097 0.0115 -0.0136 -0.0003 151. C13 (d5) -0.0001 -0.0022 0.0008 -0.0000 -0.0012 0.0003 -0.0002 0.0000 152. C13 (d2) -0.0014 0.0000 0.0013 0.0002 -0.0003 0.0010 0.0002 0.0000 153. C13 (d3) -0.0005 -0.0019 0.0026 0.0004 -0.0013 0.0017 0.0002 0.0000 154. C13 (d4) 0.0006 -0.0036 0.0030 0.0002 -0.0022 0.0017 0.0004 -0.0000 155. C13 (d1) 0.0003 -0.0021 -0.0012 0.0010 -0.0009 -0.0011 0.0008 -0.0000 156. H14 (S) -0.0126 -0.0089 0.0050 0.0093 -0.0050 0.0021 0.0037 0.0002 157. H14 (S) 0.0041 0.0059 -0.0136 -0.0207 0.0049 -0.0103 -0.0146 -0.0002 158. H14 (px) 0.0000 0.0006 -0.0002 -0.0000 0.0003 -0.0001 -0.0001 0.0000 159. H14 (py) -0.0006 -0.0007 0.0001 -0.0010 -0.0005 0.0000 -0.0006 -0.0000 160. H14 (pz) -0.0005 0.0004 0.0004 0.0001 0.0002 0.0001 -0.0000 0.0000 161. H15 (S) -0.0118 -0.0211 0.0145 -0.0062 -0.0136 0.0082 -0.0027 -0.0003 162. H15 (S) 0.0146 0.0424 -0.0118 0.0212 0.0281 -0.0098 0.0152 0.0009 163. H15 (px) -0.0006 -0.0019 -0.0004 -0.0018 -0.0013 -0.0001 -0.0013 -0.0000 164. H15 (py) 0.0006 0.0027 -0.0022 0.0022 0.0018 -0.0014 0.0015 0.0000 165. H15 (pz) -0.0002 -0.0013 -0.0001 -0.0001 -0.0009 0.0001 -0.0000 -0.0000 166. H16 (S) 0.0140 0.0151 -0.0125 -0.0031 0.0110 -0.0080 -0.0036 0.0002 167. H16 (S) 0.0065 0.0265 -0.0169 -0.0119 0.0166 -0.0100 -0.0090 0.0001 168. H16 (px) -0.0002 -0.0003 -0.0009 -0.0004 -0.0001 -0.0006 -0.0003 -0.0000 169. H16 (py) 0.0008 -0.0006 0.0013 -0.0000 -0.0003 0.0007 -0.0000 0.0000 170. H16 (pz) -0.0002 0.0002 -0.0003 0.0001 0.0001 -0.0002 0.0002 -0.0000 171. H17 (S) -0.0011 0.0026 0.0064 0.0337 0.0045 0.0034 0.0324 0.0000 172. H17 (S) -0.0011 0.0089 0.0019 0.0373 0.0080 0.0015 0.0301 0.0003 173. H17 (px) -0.0002 -0.0034 -0.0010 0.0004 -0.0021 -0.0003 0.0002 -0.0001 174. H17 (py) 0.0004 -0.0014 0.0011 0.0004 -0.0010 0.0008 0.0003 0.0000 175. H17 (pz) -0.0001 0.0002 0.0000 -0.0000 0.0002 0.0001 -0.0004 0.0000 176. H18 (S) 0.0088 -0.0029 -0.0396 -0.0432 0.0023 -0.0298 -0.0318 -0.0006 177. H18 (S) 0.0015 -0.0118 -0.0284 -0.0269 -0.0040 -0.0202 -0.0178 -0.0009 178. H18 (px) 0.0008 0.0009 0.0010 -0.0007 0.0004 0.0005 -0.0005 0.0000 179. H18 (py) -0.0007 -0.0008 0.0036 -0.0029 -0.0010 0.0026 -0.0021 0.0000 180. H18 (pz) 0.0000 0.0002 -0.0009 0.0013 0.0003 -0.0005 0.0012 -0.0000 AO 81 82 83 84 85 86 87 88 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0000 0.0000 0.0000 0.0001 0.0088 -0.0125 -0.0094 0.0688 2. C 1 (S) -0.0000 0.0000 -0.0000 0.0001 -0.0096 0.0145 -0.0238 -0.1520 3. C 1 (S) 0.0000 -0.0003 -0.0007 0.0006 0.0189 -0.0151 -0.0330 -0.1187 4. C 1 (px) -0.0002 0.0000 0.0005 0.0003 -0.0368 0.0770 0.0464 -0.3106 5. C 1 (py) -0.0000 -0.0002 -0.0004 0.0002 0.0140 -0.0316 -0.0306 0.1129 6. C 1 (pz) 0.0002 -0.0000 -0.0005 -0.0002 0.0032 -0.0067 -0.0127 0.0029 7. C 1 (px) -0.0009 -0.0008 0.0002 -0.0001 0.0096 0.0002 -0.0120 -0.0294 8. C 1 (py) -0.0000 -0.0001 -0.0001 0.0003 0.0143 -0.0278 -0.0293 -0.0398 9. C 1 (pz) -0.0000 -0.0001 -0.0002 0.0003 0.0064 -0.0113 -0.0159 -0.0229 10. C 1 (d5) 0.0000 -0.0000 -0.0001 0.0000 0.0041 -0.0093 -0.0109 0.0148 11. C 1 (d2) -0.0000 -0.0000 -0.0000 0.0000 0.0028 -0.0052 -0.0091 -0.0005 12. C 1 (d3) -0.0000 -0.0000 -0.0001 0.0000 0.0025 -0.0042 -0.0077 0.0080 13. C 1 (d4) -0.0000 -0.0000 -0.0000 0.0000 -0.0111 0.0220 0.0302 -0.0376 14. C 1 (d1) -0.0001 -0.0001 0.0001 0.0001 0.0099 -0.0198 -0.0235 0.0266 15. C 2 (S) -0.0002 -0.0000 0.0008 0.0002 0.0042 -0.0051 0.0060 -0.0366 16. C 2 (S) 0.0006 0.0002 -0.0011 -0.0010 -0.0071 0.0036 -0.0202 0.0777 17. C 2 (S) 0.0012 0.0031 0.0048 -0.0042 0.0460 -0.0692 -0.1102 0.0323 18. C 2 (px) -0.0004 -0.0001 0.0012 0.0002 0.0262 -0.0560 -0.0570 -0.1566 19. C 2 (py) 0.0007 -0.0003 -0.0029 -0.0017 0.0202 -0.0432 -0.0400 -0.1351 20. C 2 (pz) -0.0006 -0.0001 0.0010 0.0007 0.0132 -0.0306 -0.0120 -0.0852 21. C 2 (px) -0.0019 -0.0017 0.0009 0.0015 -0.0051 -0.0019 0.0016 -0.0622 22. C 2 (py) 0.0005 0.0008 0.0007 -0.0025 0.0073 -0.0161 -0.0213 -0.0389 23. C 2 (pz) -0.0001 -0.0008 -0.0015 0.0010 -0.0072 0.0050 0.0171 -0.0334 24. C 2 (d5) 0.0003 0.0003 0.0001 0.0001 0.0023 -0.0050 -0.0035 -0.0026 25. C 2 (d2) 0.0001 0.0001 -0.0001 -0.0001 -0.0047 0.0100 0.0119 0.0158 26. C 2 (d3) -0.0004 -0.0002 0.0003 -0.0003 -0.0048 0.0095 0.0114 0.0188 27. C 2 (d4) 0.0002 0.0003 0.0003 -0.0002 0.0011 -0.0021 -0.0045 -0.0121 28. C 2 (d1) -0.0002 -0.0002 -0.0000 0.0004 -0.0080 0.0175 0.0199 0.0227 29. C 3 (S) 0.0027 0.0022 -0.0011 -0.0063 -0.0008 0.0011 0.0024 0.0047 30. C 3 (S) -0.0050 -0.0038 0.0024 0.0121 0.0024 -0.0057 -0.0059 -0.0146 31. C 3 (S) -0.0017 -0.0024 -0.0021 0.0043 -0.0212 0.0337 0.0491 -0.0072 32. C 3 (px) -0.0059 -0.0082 -0.0062 0.0130 -0.0013 0.0039 0.0067 0.0060 33. C 3 (py) -0.0095 -0.0044 0.0114 0.0089 -0.0043 0.0117 0.0217 0.0197 34. C 3 (pz) -0.0101 -0.0085 -0.0003 -0.0098 -0.0021 0.0032 0.0135 0.0000 35. C 3 (px) 0.0004 -0.0009 -0.0036 -0.0008 0.0001 -0.0004 -0.0012 -0.0032 36. C 3 (py) -0.0013 0.0010 0.0050 -0.0042 0.0105 -0.0148 -0.0258 0.0056 37. C 3 (pz) -0.0066 -0.0056 0.0002 -0.0016 -0.0026 0.0070 0.0153 0.0103 38. C 3 (d5) 0.0007 0.0006 -0.0001 0.0001 0.0010 -0.0014 -0.0015 -0.0034 39. C 3 (d2) -0.0009 -0.0007 0.0002 -0.0008 0.0005 -0.0003 -0.0014 -0.0031 40. C 3 (d3) -0.0007 -0.0008 -0.0005 -0.0005 -0.0001 0.0003 0.0012 0.0023 41. C 3 (d4) 0.0003 -0.0004 -0.0018 0.0003 0.0006 -0.0007 0.0035 -0.0029 42. C 3 (d1) -0.0009 -0.0006 0.0006 0.0009 -0.0007 0.0013 0.0013 0.0059 43. C 4 (S) 0.0002 0.0000 -0.0002 -0.0003 -0.0023 0.0053 0.0087 -0.0159 44. C 4 (S) -0.0004 -0.0000 0.0010 0.0011 0.0058 -0.0107 -0.0210 0.0282 45. C 4 (S) -0.0002 -0.0001 0.0001 0.0003 -0.0072 0.0055 -0.0131 0.1415 46. C 4 (px) -0.0005 0.0001 0.0012 0.0011 0.0058 -0.0129 -0.0239 0.0244 47. C 4 (py) -0.0003 0.0002 0.0011 0.0010 -0.0099 0.0240 0.0470 -0.0816 48. C 4 (pz) 0.0003 -0.0002 -0.0007 -0.0002 -0.0030 0.0098 0.0116 -0.0254 49. C 4 (px) 0.0009 0.0010 0.0000 -0.0010 -0.0037 -0.0077 -0.0164 -0.0039 50. C 4 (py) 0.0002 0.0002 -0.0001 0.0013 0.0047 -0.0015 0.0076 -0.0724 51. C 4 (pz) 0.0008 0.0006 -0.0001 0.0000 -0.0001 0.0032 0.0101 -0.0412 52. C 4 (d5) -0.0001 -0.0001 0.0000 0.0001 0.0000 0.0003 0.0002 0.0003 53. C 4 (d2) 0.0000 0.0000 -0.0000 -0.0000 0.0006 -0.0006 0.0002 0.0018 54. C 4 (d3) 0.0000 0.0001 0.0000 -0.0001 -0.0002 -0.0001 -0.0001 0.0013 55. C 4 (d4) 0.0000 0.0001 0.0002 -0.0002 0.0007 -0.0011 0.0003 -0.0015 56. C 4 (d1) 0.0000 -0.0000 -0.0001 0.0001 0.0015 -0.0015 0.0007 0.0082 57. O 5 (S) -0.0000 -0.0001 -0.0004 0.0002 0.0003 -0.0014 0.0009 -0.0006 58. O 5 (S) 0.0004 0.0002 -0.0000 -0.0009 -0.0014 0.0035 0.0038 0.0025 59. O 5 (S) 0.0005 -0.0010 -0.0032 -0.0013 0.0009 0.0038 0.0066 -0.0046 60. O 5 (px) 0.0004 0.0019 0.0032 -0.0014 0.0006 -0.0025 0.0046 -0.0030 61. O 5 (py) 0.0003 -0.0014 -0.0037 -0.0004 -0.0007 0.0024 -0.0070 0.0119 62. O 5 (pz) -0.0004 0.0010 0.0011 0.0001 -0.0017 0.0019 0.0241 0.0077 63. O 5 (px) 0.0002 0.0006 0.0006 -0.0000 0.0016 -0.0044 -0.0009 0.0017 64. O 5 (py) 0.0005 -0.0009 -0.0030 0.0001 -0.0014 0.0017 -0.0062 0.0180 65. O 5 (pz) 0.0006 0.0014 0.0008 0.0004 -0.0008 0.0010 0.0156 0.0065 66. O 5 (d5) 0.0000 -0.0001 -0.0002 -0.0001 -0.0001 0.0004 0.0009 -0.0001 67. O 5 (d2) -0.0002 -0.0002 0.0000 -0.0002 0.0002 -0.0003 0.0002 0.0009 68. O 5 (d3) 0.0001 -0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0005 -0.0001 69. O 5 (d4) -0.0001 -0.0001 0.0002 0.0002 -0.0003 0.0008 0.0013 -0.0010 70. O 5 (d1) -0.0002 -0.0002 -0.0000 0.0002 -0.0000 0.0002 0.0000 0.0013 71. O 6 (S) 0.0002 -0.0002 -0.0001 -0.0009 0.0001 -0.0005 0.0008 -0.0017 72. O 6 (S) -0.0004 0.0006 0.0004 0.0018 -0.0006 0.0009 -0.0020 0.0031 73. O 6 (S) 0.0018 0.0024 -0.0006 -0.0031 0.0020 -0.0031 -0.0056 0.0041 74. O 6 (px) 0.0073 -0.0000 -0.0193 -0.0169 -0.0014 0.0002 0.0131 0.0014 75. O 6 (py) -0.0000 0.0073 0.0164 -0.0195 0.0037 -0.0068 -0.0313 -0.0163 76. O 6 (pz) -0.0196 -0.0174 0.0004 -0.0002 -0.0041 0.0092 0.0193 0.0162 77. O 6 (px) 0.0038 -0.0008 -0.0122 -0.0088 -0.0016 0.0020 0.0111 0.0050 78. O 6 (py) -0.0008 0.0041 0.0109 -0.0104 0.0000 -0.0014 -0.0170 -0.0132 79. O 6 (pz) -0.0119 -0.0108 0.0001 -0.0009 -0.0027 0.0055 0.0111 0.0100 80. O 6 (d5) -0.0002 -0.0002 -0.0001 -0.0007 -0.0002 0.0002 0.0004 0.0003 81. O 6 (d2) 0.0008 0.0006 -0.0003 -0.0002 0.0001 -0.0003 -0.0007 -0.0004 82. O 6 (d3) 0.0006 0.0006 0.0002 -0.0002 0.0002 -0.0005 -0.0011 -0.0005 83. O 6 (d4) -0.0003 0.0002 0.0010 0.0000 0.0001 -0.0002 -0.0008 -0.0004 84. O 6 (d1) -0.0002 -0.0002 0.0000 0.0012 0.0001 0.0000 0.0002 0.0001 85. O 7 (S) 0.0001 0.0002 0.0001 0.0001 2.0865 -0.1641 -0.2729 -0.0106 86. O 7 (S) -0.0003 -0.0005 -0.0002 0.0000 -0.1641 0.4502 0.5068 0.0238 87. O 7 (S) -0.0007 -0.0011 -0.0008 0.0002 -0.2729 0.5068 0.6004 0.0513 88. O 7 (px) -0.0004 -0.0005 -0.0004 0.0001 -0.0106 0.0238 0.0513 0.5421 89. O 7 (py) -0.0011 -0.0008 0.0004 0.0008 0.0341 -0.0797 -0.1292 -0.0334 90. O 7 (pz) 0.0001 -0.0003 -0.0008 0.0000 0.0157 -0.0310 -0.0817 -0.0424 91. O 7 (px) -0.0005 -0.0007 -0.0005 -0.0000 -0.0132 0.0346 0.0516 0.2762 92. O 7 (py) -0.0010 -0.0008 0.0001 0.0006 0.0179 -0.0615 -0.0917 -0.0300 93. O 7 (pz) -0.0000 -0.0003 -0.0005 0.0000 0.0091 -0.0249 -0.0604 -0.0442 94. O 7 (d5) 0.0000 -0.0000 -0.0000 0.0000 0.0016 -0.0027 -0.0015 0.0039 95. O 7 (d2) -0.0000 0.0000 0.0000 0.0000 -0.0013 0.0026 0.0036 0.0087 96. O 7 (d3) -0.0000 -0.0000 -0.0000 0.0000 -0.0003 -0.0002 -0.0023 0.0003 97. O 7 (d4) 0.0000 0.0000 0.0000 0.0000 -0.0028 0.0061 0.0065 -0.0082 98. O 7 (d1) 0.0000 0.0000 -0.0000 -0.0000 -0.0013 0.0029 0.0043 0.0189 99. O 8 (S) 0.0000 0.0000 -0.0000 0.0000 -0.0024 0.0049 0.0022 -0.0082 100. O 8 (S) 0.0000 0.0000 0.0001 0.0000 0.0030 -0.0090 0.0031 0.0193 101. O 8 (S) -0.0004 -0.0003 0.0003 0.0000 0.0067 -0.0117 0.0015 -0.0017 102. O 8 (px) -0.0001 -0.0001 -0.0001 -0.0002 0.0296 -0.0649 -0.1378 0.1005 103. O 8 (py) 0.0001 0.0001 0.0000 -0.0000 -0.0130 0.0269 0.0805 -0.0457 104. O 8 (pz) -0.0002 0.0001 0.0005 0.0003 -0.0044 0.0066 0.0346 0.0066 105. O 8 (px) -0.0000 -0.0000 -0.0001 -0.0001 0.0189 -0.0446 -0.0948 0.0713 106. O 8 (py) -0.0000 -0.0000 0.0000 -0.0001 -0.0111 0.0250 0.0620 -0.0437 107. O 8 (pz) -0.0002 0.0000 0.0004 0.0002 -0.0041 0.0074 0.0283 0.0027 108. O 8 (d5) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0002 0.0008 -0.0006 109. O 8 (d2) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0004 -0.0005 0.0004 110. O 8 (d3) 0.0000 0.0000 -0.0000 -0.0000 0.0001 -0.0002 0.0010 0.0019 111. O 8 (d4) -0.0000 0.0000 0.0000 -0.0000 -0.0004 -0.0000 -0.0032 -0.0032 112. O 8 (d1) 0.0000 0.0000 -0.0000 -0.0000 0.0002 -0.0009 -0.0013 0.0014 113. C 9 (S) -0.0000 -0.0001 -0.0001 0.0001 0.0002 -0.0005 -0.0001 0.0044 114. C 9 (S) 0.0000 0.0001 0.0002 -0.0001 -0.0007 0.0008 0.0000 -0.0097 115. C 9 (S) 0.0007 0.0010 0.0004 -0.0010 -0.0001 -0.0060 -0.0078 -0.0306 116. C 9 (px) 0.0001 0.0002 0.0002 -0.0002 -0.0034 0.0078 0.0148 -0.0274 117. C 9 (py) -0.0000 -0.0000 0.0001 0.0000 0.0019 -0.0026 -0.0139 0.0152 118. C 9 (pz) 0.0000 -0.0000 -0.0001 -0.0000 -0.0001 0.0011 -0.0060 -0.0047 119. C 9 (px) 0.0002 0.0002 0.0000 -0.0006 -0.0033 0.0056 0.0122 -0.0312 120. C 9 (py) -0.0004 -0.0003 0.0002 0.0002 0.0013 -0.0053 -0.0166 0.0222 121. C 9 (pz) -0.0000 -0.0000 -0.0000 -0.0005 -0.0002 -0.0033 -0.0114 -0.0017 122. C 9 (d5) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0002 -0.0003 -0.0008 123. C 9 (d2) -0.0000 -0.0000 -0.0000 0.0000 -0.0002 0.0003 0.0005 -0.0014 124. C 9 (d3) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0008 125. C 9 (d4) -0.0000 0.0000 0.0001 0.0000 0.0003 -0.0005 -0.0006 -0.0015 126. C 9 (d1) -0.0000 -0.0000 0.0000 0.0000 0.0002 -0.0004 -0.0004 -0.0010 127. H10 (S) 0.0000 0.0000 0.0001 -0.0000 -0.0001 -0.0008 0.0042 -0.0016 128. H10 (S) -0.0001 -0.0003 -0.0002 -0.0003 -0.0009 0.0009 0.0014 -0.0083 129. H10 (px) 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0001 0.0002 -0.0009 130. H10 (py) 0.0000 0.0000 -0.0000 -0.0000 0.0002 -0.0002 -0.0005 0.0011 131. H10 (pz) -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0001 0.0004 -0.0004 132. H11 (S) -0.0001 -0.0001 0.0000 0.0002 0.0005 -0.0023 -0.0031 -0.0003 133. H11 (S) -0.0002 -0.0001 0.0001 0.0002 -0.0023 0.0050 0.0108 -0.0146 134. H11 (px) 0.0000 0.0000 -0.0000 -0.0000 -0.0003 0.0005 0.0012 -0.0018 135. H11 (py) -0.0000 -0.0000 -0.0000 0.0000 0.0003 -0.0005 -0.0013 0.0015 136. H11 (pz) 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0003 -0.0007 0.0007 137. H12 (S) 0.0000 0.0000 0.0000 -0.0001 0.0015 -0.0018 -0.0132 0.0141 138. H12 (S) 0.0003 0.0001 -0.0003 -0.0002 -0.0003 0.0027 0.0013 0.0131 139. H12 (px) 0.0000 0.0000 -0.0000 -0.0000 -0.0004 0.0005 0.0004 -0.0006 140. H12 (py) 0.0000 0.0000 -0.0000 0.0000 -0.0001 0.0001 0.0007 -0.0002 141. H12 (pz) -0.0000 -0.0000 -0.0000 0.0000 -0.0002 0.0003 0.0004 -0.0004 142. C13 (S) 0.0000 -0.0001 -0.0004 0.0002 -0.0035 0.0077 0.0131 0.0131 143. C13 (S) -0.0003 0.0002 0.0013 -0.0006 0.0078 -0.0176 -0.0296 -0.0304 144. C13 (S) 0.0004 0.0007 0.0008 -0.0005 0.0061 -0.0164 -0.0279 -0.0399 145. C13 (px) 0.0004 -0.0001 -0.0008 0.0001 -0.0154 0.0371 0.0668 0.0565 146. C13 (py) 0.0001 0.0004 0.0015 -0.0011 -0.0040 0.0091 0.0217 0.0037 147. C13 (pz) 0.0008 0.0001 -0.0000 0.0003 -0.0023 0.0037 0.0191 0.0024 148. C13 (px) -0.0001 0.0001 0.0008 0.0007 -0.0000 0.0039 0.0107 0.0248 149. C13 (py) 0.0009 0.0003 -0.0010 -0.0002 -0.0012 0.0035 0.0094 0.0035 150. C13 (pz) 0.0008 0.0007 0.0007 0.0000 0.0030 -0.0040 0.0009 0.0033 151. C13 (d5) -0.0001 0.0000 0.0002 -0.0000 0.0006 -0.0012 -0.0012 -0.0027 152. C13 (d2) 0.0000 -0.0000 -0.0001 -0.0000 -0.0006 0.0015 0.0018 0.0019 153. C13 (d3) -0.0000 0.0000 0.0001 -0.0001 0.0001 0.0001 0.0011 0.0002 154. C13 (d4) -0.0000 0.0001 0.0003 -0.0000 -0.0011 0.0017 0.0008 0.0044 155. C13 (d1) -0.0001 0.0000 0.0002 0.0000 -0.0004 0.0016 0.0027 0.0032 156. H14 (S) -0.0008 0.0001 0.0007 -0.0004 0.0057 -0.0110 -0.0262 -0.0192 157. H14 (S) 0.0005 0.0006 -0.0001 0.0000 -0.0003 0.0013 0.0020 0.0016 158. H14 (px) 0.0000 -0.0000 -0.0001 -0.0000 -0.0001 0.0008 0.0016 0.0010 159. H14 (py) 0.0000 0.0000 0.0001 -0.0000 -0.0001 0.0001 0.0006 -0.0002 160. H14 (pz) -0.0000 0.0000 0.0000 -0.0001 0.0002 -0.0004 -0.0012 -0.0012 161. H15 (S) 0.0003 0.0001 0.0009 -0.0007 -0.0120 0.0271 0.0520 0.0430 162. H15 (S) -0.0001 -0.0007 -0.0011 -0.0011 -0.0089 0.0201 0.0341 0.0379 163. H15 (px) 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0003 -0.0008 0.0007 164. H15 (py) -0.0000 -0.0001 -0.0001 0.0000 0.0004 -0.0006 -0.0013 -0.0011 165. H15 (pz) -0.0000 -0.0000 0.0000 0.0001 0.0001 -0.0002 -0.0004 -0.0008 166. H16 (S) 0.0003 -0.0002 -0.0013 0.0006 0.0054 -0.0121 -0.0207 -0.0187 167. H16 (S) 0.0007 -0.0001 -0.0019 0.0002 -0.0025 0.0051 0.0048 -0.0004 168. H16 (px) 0.0000 -0.0000 -0.0000 0.0000 -0.0002 0.0007 0.0017 0.0009 169. H16 (py) 0.0000 0.0000 0.0000 -0.0000 0.0001 -0.0005 -0.0008 -0.0013 170. H16 (pz) 0.0000 -0.0000 -0.0000 0.0000 -0.0002 0.0003 0.0011 0.0003 171. H17 (S) -0.0003 -0.0005 -0.0000 0.0003 0.0005 0.0030 -0.0014 -0.0031 172. H17 (S) -0.0005 -0.0007 -0.0004 -0.0000 -0.0022 0.0043 0.0037 -0.0017 173. H17 (px) -0.0000 -0.0000 0.0001 0.0001 0.0005 -0.0003 -0.0004 0.0014 174. H17 (py) -0.0000 0.0000 0.0001 0.0000 -0.0005 0.0011 0.0020 -0.0027 175. H17 (pz) -0.0000 -0.0000 -0.0000 -0.0000 -0.0002 0.0004 0.0011 -0.0012 176. H18 (S) 0.0006 0.0007 0.0002 0.0007 0.0038 -0.0165 -0.0095 -0.0104 177. H18 (S) 0.0005 0.0007 0.0004 0.0009 -0.0016 0.0023 0.0121 0.0019 178. H18 (px) 0.0000 0.0000 0.0000 -0.0001 0.0012 -0.0014 -0.0016 -0.0036 179. H18 (py) 0.0001 0.0001 -0.0000 -0.0001 0.0004 -0.0003 -0.0000 -0.0032 180. H18 (pz) 0.0000 0.0000 0.0000 0.0000 0.0010 -0.0008 -0.0006 -0.0024 AO 89 90 91 92 93 94 95 96 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0258 -0.0049 0.0400 -0.0141 -0.0042 0.0034 0.0012 -0.0008 2. C 1 (S) 0.0551 0.0142 -0.0717 0.0271 0.0110 -0.0048 -0.0025 0.0010 3. C 1 (S) 0.0060 -0.0209 -0.0534 -0.0022 -0.0117 -0.0023 -0.0029 -0.0012 4. C 1 (px) 0.1285 0.0196 -0.1473 0.0908 0.0219 -0.0056 -0.0042 0.0019 5. C 1 (py) -0.0068 -0.0518 0.0672 -0.0200 -0.0357 0.0010 0.0014 -0.0010 6. C 1 (pz) -0.0554 0.1337 0.0035 -0.0392 0.0734 0.0026 -0.0088 0.0044 7. C 1 (px) -0.0222 -0.0365 -0.0017 -0.0111 -0.0216 -0.0007 0.0002 -0.0014 8. C 1 (py) 0.0788 -0.0016 -0.0308 0.0462 -0.0001 -0.0013 0.0002 0.0001 9. C 1 (pz) -0.0083 0.0734 -0.0154 -0.0067 0.0418 0.0006 -0.0048 0.0022 10. C 1 (d5) -0.0082 0.0039 0.0075 -0.0061 0.0033 0.0004 0.0004 -0.0000 11. C 1 (d2) -0.0061 0.0562 -0.0045 -0.0064 0.0393 0.0007 -0.0003 0.0014 12. C 1 (d3) -0.0041 -0.0050 0.0059 -0.0033 -0.0025 -0.0001 0.0005 -0.0002 13. C 1 (d4) 0.0315 0.0040 -0.0245 0.0203 0.0027 -0.0006 -0.0002 0.0003 14. C 1 (d1) 0.0398 -0.0080 0.0109 0.0267 -0.0073 -0.0006 0.0005 0.0004 15. C 2 (S) -0.0405 -0.0229 -0.0072 -0.0237 -0.0165 0.0016 -0.0023 -0.0031 16. C 2 (S) 0.0897 0.0539 0.0192 0.0529 0.0349 -0.0021 0.0035 0.0051 17. C 2 (S) 0.0556 0.0539 -0.0082 0.0214 0.0395 -0.0021 0.0000 0.0031 18. C 2 (px) -0.1689 -0.0951 -0.0728 -0.0944 -0.0477 -0.0009 -0.0022 -0.0078 19. C 2 (py) -0.1452 -0.0843 -0.0575 -0.1107 -0.0475 0.0004 -0.0046 -0.0042 20. C 2 (pz) -0.0887 -0.0569 -0.0248 -0.0456 -0.0465 0.0067 0.0037 0.0010 21. C 2 (px) -0.0443 -0.0856 -0.0248 -0.0193 -0.0504 -0.0018 -0.0002 -0.0044 22. C 2 (py) -0.0091 -0.0552 -0.0161 -0.0148 -0.0360 -0.0010 -0.0016 -0.0013 23. C 2 (pz) -0.0407 0.0058 -0.0078 -0.0197 0.0010 0.0032 0.0017 0.0010 24. C 2 (d5) -0.0026 -0.0329 0.0009 -0.0003 -0.0226 -0.0000 0.0005 -0.0008 25. C 2 (d2) 0.0246 -0.0126 0.0079 0.0158 -0.0095 -0.0007 0.0005 -0.0000 26. C 2 (d3) 0.0075 -0.0115 0.0101 0.0053 -0.0087 -0.0002 0.0006 -0.0001 27. C 2 (d4) 0.0342 0.0055 -0.0083 0.0231 0.0033 -0.0006 -0.0000 0.0005 28. C 2 (d1) 0.0087 0.0228 0.0106 0.0043 0.0141 0.0003 0.0002 0.0009 29. C 3 (S) 0.0192 -0.0039 0.0040 0.0169 -0.0042 0.0002 0.0006 0.0000 30. C 3 (S) -0.0507 0.0296 -0.0110 -0.0411 0.0257 -0.0001 -0.0018 0.0002 31. C 3 (S) -0.0996 -0.0079 0.0020 -0.0692 -0.0005 0.0008 -0.0009 -0.0014 32. C 3 (px) -0.0041 -0.0002 0.0067 -0.0056 0.0018 0.0001 -0.0006 -0.0000 33. C 3 (py) 0.0748 -0.0240 0.0151 0.0653 -0.0225 0.0010 0.0029 0.0003 34. C 3 (pz) -0.0357 -0.0054 0.0056 -0.0244 -0.0024 0.0000 -0.0008 0.0000 35. C 3 (px) -0.0247 0.0717 -0.0033 -0.0171 0.0491 0.0013 -0.0007 0.0016 36. C 3 (py) 0.0304 0.0010 0.0006 0.0176 -0.0011 -0.0003 -0.0000 0.0005 37. C 3 (pz) -0.0209 0.0012 0.0089 -0.0119 0.0016 0.0003 -0.0001 -0.0000 38. C 3 (d5) -0.0065 -0.0025 -0.0017 -0.0049 -0.0019 0.0002 0.0000 -0.0000 39. C 3 (d2) 0.0008 -0.0032 0.0005 0.0012 -0.0014 -0.0001 -0.0000 -0.0001 40. C 3 (d3) 0.0060 0.0014 0.0016 0.0053 0.0011 -0.0002 -0.0001 -0.0001 41. C 3 (d4) -0.0023 -0.0034 0.0007 0.0022 -0.0026 0.0003 0.0002 -0.0002 42. C 3 (d1) 0.0051 0.0045 0.0027 0.0032 0.0025 0.0001 0.0001 0.0002 43. C 4 (S) 0.0164 0.0054 -0.0126 0.0099 0.0040 -0.0000 0.0001 0.0002 44. C 4 (S) -0.0338 -0.0109 0.0209 -0.0258 -0.0095 0.0001 -0.0003 -0.0006 45. C 4 (S) -0.1122 -0.0316 0.0975 -0.0745 -0.0230 0.0011 0.0014 -0.0010 46. C 4 (px) -0.0239 -0.0127 0.0154 -0.0253 -0.0118 -0.0004 -0.0004 -0.0005 47. C 4 (py) 0.0752 0.0241 -0.0656 0.0634 0.0196 -0.0006 0.0013 0.0005 48. C 4 (pz) 0.0306 -0.0136 -0.0168 0.0190 -0.0126 -0.0003 -0.0003 -0.0002 49. C 4 (px) -0.0071 0.0385 -0.0044 -0.0114 0.0247 0.0004 -0.0004 0.0014 50. C 4 (py) 0.0676 0.0321 -0.0546 0.0479 0.0236 -0.0009 -0.0005 0.0006 51. C 4 (pz) 0.0363 -0.0079 -0.0292 0.0232 -0.0068 -0.0004 -0.0003 -0.0001 52. C 4 (d5) -0.0006 -0.0049 0.0009 -0.0002 -0.0027 0.0000 0.0003 -0.0002 53. C 4 (d2) 0.0014 0.0006 0.0000 0.0009 -0.0000 0.0000 -0.0000 0.0001 54. C 4 (d3) 0.0033 -0.0049 0.0008 0.0017 -0.0031 -0.0002 0.0002 -0.0001 55. C 4 (d4) 0.0017 -0.0012 -0.0015 0.0028 -0.0004 0.0000 0.0002 -0.0001 56. C 4 (d1) -0.0042 -0.0007 0.0027 -0.0028 -0.0007 0.0002 0.0002 -0.0001 57. O 5 (S) 0.0007 -0.0017 -0.0016 0.0014 -0.0008 -0.0001 -0.0002 0.0000 58. O 5 (S) -0.0024 0.0019 0.0044 -0.0017 0.0010 0.0004 0.0003 -0.0000 59. O 5 (S) 0.0070 0.0241 0.0009 0.0062 0.0156 0.0009 -0.0002 0.0005 60. O 5 (px) 0.0119 -0.0077 0.0017 0.0180 -0.0065 0.0001 0.0009 -0.0001 61. O 5 (py) 0.0319 -0.0147 0.0089 0.0068 -0.0108 -0.0004 -0.0010 0.0009 62. O 5 (pz) 0.0147 -0.0049 -0.0175 0.0091 -0.0091 -0.0009 0.0001 0.0001 63. O 5 (px) 0.0090 0.0175 0.0013 0.0128 0.0111 0.0002 0.0006 0.0005 64. O 5 (py) 0.0068 -0.0091 0.0128 -0.0067 -0.0067 -0.0001 -0.0006 0.0006 65. O 5 (pz) 0.0108 -0.0091 -0.0111 0.0067 -0.0100 -0.0008 0.0001 -0.0001 66. O 5 (d5) 0.0004 -0.0009 -0.0002 0.0001 -0.0008 -0.0000 -0.0000 -0.0000 67. O 5 (d2) -0.0010 -0.0001 0.0006 -0.0006 -0.0001 0.0000 -0.0000 0.0000 68. O 5 (d3) 0.0009 -0.0001 0.0005 0.0006 0.0001 0.0000 0.0000 0.0000 69. O 5 (d4) 0.0009 0.0012 -0.0008 0.0007 0.0008 0.0000 0.0000 0.0001 70. O 5 (d1) 0.0002 -0.0015 0.0010 0.0001 -0.0011 0.0000 0.0000 -0.0000 71. O 6 (S) -0.0048 0.0008 0.0002 -0.0026 0.0013 -0.0000 -0.0000 -0.0001 72. O 6 (S) 0.0094 0.0005 -0.0003 0.0061 -0.0024 -0.0001 0.0002 0.0002 73. O 6 (S) 0.0269 -0.0263 0.0001 0.0197 -0.0219 -0.0008 0.0006 -0.0003 74. O 6 (px) 0.0077 -0.0013 0.0103 0.0171 -0.0030 -0.0001 0.0005 0.0001 75. O 6 (py) -0.0368 0.0019 -0.0168 -0.0395 0.0038 -0.0012 -0.0017 -0.0007 76. O 6 (pz) 0.0496 0.0113 0.0216 0.0450 0.0103 -0.0008 0.0001 0.0005 77. O 6 (px) 0.0135 -0.0047 0.0095 0.0175 -0.0051 -0.0000 0.0005 0.0001 78. O 6 (py) -0.0338 0.0046 -0.0122 -0.0330 0.0055 -0.0007 -0.0013 -0.0005 79. O 6 (pz) 0.0424 0.0050 0.0137 0.0365 0.0051 -0.0007 0.0001 0.0003 80. O 6 (d5) -0.0000 -0.0002 0.0004 0.0001 -0.0001 -0.0000 -0.0000 0.0000 81. O 6 (d2) -0.0011 0.0001 -0.0005 -0.0010 -0.0000 0.0000 -0.0000 -0.0000 82. O 6 (d3) -0.0008 -0.0003 -0.0007 -0.0008 -0.0003 -0.0000 0.0000 -0.0000 83. O 6 (d4) 0.0004 -0.0008 -0.0005 0.0001 -0.0005 -0.0000 0.0000 -0.0000 84. O 6 (d1) 0.0008 0.0000 -0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 85. O 7 (S) 0.0341 0.0157 -0.0132 0.0179 0.0091 0.0016 -0.0013 -0.0003 86. O 7 (S) -0.0797 -0.0310 0.0346 -0.0615 -0.0249 -0.0027 0.0026 -0.0002 87. O 7 (S) -0.1292 -0.0817 0.0516 -0.0917 -0.0604 -0.0015 0.0036 -0.0023 88. O 7 (px) -0.0334 -0.0424 0.2762 -0.0300 -0.0442 0.0039 0.0087 0.0003 89. O 7 (py) 0.6989 -0.0410 -0.0571 0.4641 -0.0403 -0.0138 0.0032 0.0079 90. O 7 (pz) -0.0410 0.7367 -0.0674 -0.0475 0.4972 0.0086 -0.0095 0.0201 91. O 7 (px) -0.0571 -0.0674 0.1526 -0.0401 -0.0530 0.0021 0.0047 -0.0014 92. O 7 (py) 0.4641 -0.0475 -0.0401 0.3126 -0.0404 -0.0092 0.0024 0.0046 93. O 7 (pz) -0.0403 0.4972 -0.0530 -0.0404 0.3383 0.0057 -0.0065 0.0131 94. O 7 (d5) -0.0138 0.0086 0.0021 -0.0092 0.0057 0.0006 -0.0001 0.0001 95. O 7 (d2) 0.0032 -0.0095 0.0047 0.0024 -0.0065 -0.0001 0.0005 -0.0002 96. O 7 (d3) 0.0079 0.0201 -0.0014 0.0046 0.0131 0.0001 -0.0002 0.0008 97. O 7 (d4) -0.0148 0.0031 -0.0033 -0.0094 0.0026 0.0001 -0.0002 -0.0001 98. O 7 (d1) -0.0055 0.0015 0.0092 -0.0039 0.0005 0.0002 0.0003 0.0000 99. O 8 (S) -0.0083 -0.0027 -0.0020 -0.0064 -0.0017 0.0003 -0.0005 -0.0000 100. O 8 (S) 0.0129 0.0048 0.0052 0.0147 0.0041 -0.0005 0.0007 0.0003 101. O 8 (S) 0.0409 0.0097 -0.0049 0.0348 0.0078 -0.0006 0.0002 0.0007 102. O 8 (px) 0.0025 0.0130 0.0689 0.0035 0.0114 -0.0027 0.0035 0.0011 103. O 8 (py) 0.0002 0.0538 -0.0655 -0.0138 0.0400 0.0021 0.0022 -0.0008 104. O 8 (pz) 0.0662 -0.1377 0.0021 0.0569 -0.1184 -0.0019 -0.0050 -0.0017 105. O 8 (px) 0.0157 0.0184 0.0478 0.0104 0.0135 -0.0017 0.0020 0.0013 106. O 8 (py) -0.0083 0.0415 -0.0492 -0.0140 0.0308 0.0017 0.0010 -0.0004 107. O 8 (pz) 0.0546 -0.1181 0.0019 0.0460 -0.0960 -0.0016 -0.0026 -0.0017 108. O 8 (d5) 0.0006 -0.0004 -0.0000 0.0007 -0.0008 0.0000 -0.0002 0.0000 109. O 8 (d2) 0.0003 0.0004 0.0002 0.0005 -0.0006 -0.0000 -0.0002 0.0001 110. O 8 (d3) -0.0014 -0.0010 0.0006 -0.0009 -0.0014 0.0001 -0.0002 -0.0000 111. O 8 (d4) 0.0037 0.0011 -0.0006 0.0030 0.0008 -0.0002 -0.0000 0.0001 112. O 8 (d1) 0.0004 0.0001 0.0000 -0.0001 0.0004 -0.0001 0.0002 -0.0000 113. C 9 (S) -0.0045 -0.0036 0.0017 -0.0061 -0.0028 0.0001 -0.0000 -0.0002 114. C 9 (S) 0.0151 0.0050 -0.0063 0.0151 0.0033 -0.0004 0.0001 0.0003 115. C 9 (S) 0.0224 0.0376 -0.0221 0.0180 0.0249 0.0001 -0.0001 0.0015 116. C 9 (px) 0.0229 0.0174 -0.0178 0.0234 0.0131 0.0001 0.0003 0.0005 117. C 9 (py) -0.0168 -0.0088 0.0168 -0.0170 -0.0084 0.0002 -0.0003 -0.0003 118. C 9 (pz) 0.0025 0.0073 0.0022 0.0025 0.0079 0.0001 0.0003 0.0002 119. C 9 (px) 0.0149 0.0164 -0.0202 0.0123 0.0113 0.0003 -0.0003 0.0006 120. C 9 (py) 0.0014 -0.0196 0.0195 -0.0007 -0.0151 -0.0005 -0.0000 -0.0003 121. C 9 (pz) 0.0068 0.0131 0.0019 0.0049 0.0106 -0.0001 0.0002 0.0005 122. C 9 (d5) 0.0026 -0.0004 -0.0006 0.0018 -0.0004 -0.0001 -0.0000 0.0000 123. C 9 (d2) 0.0026 -0.0000 -0.0010 0.0020 -0.0001 -0.0000 0.0000 0.0000 124. C 9 (d3) -0.0016 0.0003 0.0004 -0.0012 0.0002 0.0000 0.0000 -0.0000 125. C 9 (d4) 0.0032 0.0008 -0.0014 0.0027 0.0007 -0.0001 0.0001 0.0001 126. C 9 (d1) 0.0036 -0.0004 -0.0010 0.0025 -0.0003 -0.0001 0.0000 0.0000 127. H10 (S) 0.0081 -0.0068 -0.0054 0.0066 -0.0074 -0.0003 -0.0002 -0.0001 128. H10 (S) 0.0012 0.0103 -0.0062 -0.0002 0.0070 0.0001 -0.0001 0.0002 129. H10 (px) 0.0006 0.0006 -0.0005 0.0006 0.0005 0.0000 0.0000 0.0000 130. H10 (py) -0.0011 -0.0008 0.0010 -0.0009 -0.0007 0.0000 -0.0000 -0.0000 131. H10 (pz) -0.0004 0.0004 -0.0004 -0.0001 0.0002 0.0000 -0.0000 0.0000 132. H11 (S) 0.0041 0.0001 -0.0024 0.0032 0.0014 -0.0004 -0.0000 0.0001 133. H11 (S) 0.0070 -0.0126 -0.0095 0.0046 -0.0087 -0.0002 -0.0004 -0.0003 134. H11 (px) 0.0014 -0.0001 -0.0013 0.0014 -0.0001 -0.0000 -0.0000 0.0000 135. H11 (py) -0.0014 0.0001 0.0012 -0.0011 0.0001 0.0000 0.0000 0.0000 136. H11 (pz) -0.0005 0.0003 0.0006 -0.0003 0.0002 0.0000 0.0000 0.0000 137. H12 (S) -0.0179 -0.0047 0.0166 -0.0156 -0.0044 0.0002 -0.0002 -0.0002 138. H12 (S) -0.0279 -0.0018 0.0109 -0.0227 -0.0014 0.0006 -0.0002 -0.0003 139. H12 (px) 0.0006 0.0003 -0.0003 0.0005 0.0002 -0.0000 -0.0000 0.0000 140. H12 (py) -0.0004 0.0002 -0.0005 -0.0003 0.0002 0.0000 -0.0000 -0.0000 141. H12 (pz) 0.0000 0.0001 -0.0002 0.0001 0.0002 0.0000 0.0000 0.0000 142. C13 (S) -0.0031 -0.0046 0.0118 -0.0034 -0.0058 0.0005 0.0001 0.0001 143. C13 (S) 0.0091 0.0130 -0.0224 0.0089 0.0135 -0.0013 -0.0006 -0.0002 144. C13 (S) 0.0297 0.0605 -0.0289 0.0209 0.0424 -0.0003 -0.0010 0.0017 145. C13 (px) 0.0001 -0.0089 0.0451 -0.0099 -0.0143 0.0033 0.0002 0.0012 146. C13 (py) -0.0027 0.0153 0.0030 -0.0014 0.0148 0.0001 -0.0004 -0.0006 147. C13 (pz) 0.0112 -0.0079 0.0049 0.0135 -0.0034 -0.0012 0.0008 -0.0011 148. C13 (px) 0.0145 0.0062 0.0150 0.0041 0.0020 0.0009 -0.0001 0.0008 149. C13 (py) -0.0013 0.0340 0.0009 0.0002 0.0242 0.0006 -0.0002 0.0005 150. C13 (pz) 0.0265 -0.0133 0.0012 0.0194 -0.0091 -0.0010 0.0005 -0.0004 151. C13 (d5) -0.0013 -0.0015 -0.0011 -0.0007 -0.0014 0.0002 0.0000 0.0001 152. C13 (d2) 0.0021 0.0009 0.0011 0.0007 0.0008 -0.0001 -0.0002 -0.0001 153. C13 (d3) -0.0049 -0.0031 0.0007 -0.0030 -0.0020 0.0001 0.0001 -0.0001 154. C13 (d4) 0.0060 0.0025 0.0014 0.0042 0.0016 -0.0001 0.0002 0.0002 155. C13 (d1) 0.0033 0.0009 0.0023 0.0023 0.0000 0.0001 0.0001 0.0001 156. H14 (S) -0.0043 0.0016 -0.0139 -0.0063 0.0003 0.0010 -0.0005 0.0009 157. H14 (S) -0.0024 -0.0431 0.0031 -0.0013 -0.0318 0.0006 0.0008 -0.0004 158. H14 (px) -0.0001 0.0027 0.0008 -0.0004 0.0016 0.0001 -0.0000 0.0001 159. H14 (py) -0.0004 0.0003 0.0000 -0.0002 0.0003 0.0000 -0.0000 -0.0000 160. H14 (pz) -0.0000 -0.0009 -0.0008 -0.0001 -0.0005 -0.0000 -0.0001 -0.0000 161. H15 (S) 0.0116 0.0068 0.0310 0.0050 0.0039 0.0010 0.0002 0.0001 162. H15 (S) 0.0056 -0.0120 0.0268 0.0042 -0.0099 0.0005 0.0006 -0.0002 163. H15 (px) -0.0015 -0.0014 0.0004 -0.0013 -0.0012 0.0000 0.0000 0.0000 164. H15 (py) 0.0013 0.0011 -0.0009 0.0011 0.0008 -0.0000 -0.0000 0.0000 165. H15 (pz) 0.0004 0.0004 -0.0005 0.0004 0.0003 -0.0001 -0.0000 -0.0000 166. H16 (S) 0.0008 -0.0048 -0.0111 0.0014 -0.0039 -0.0007 -0.0001 0.0000 167. H16 (S) -0.0334 0.0104 0.0015 -0.0240 0.0072 0.0004 -0.0005 -0.0000 168. H16 (px) 0.0025 -0.0018 0.0009 0.0015 -0.0015 0.0000 0.0000 0.0000 169. H16 (py) -0.0004 -0.0003 -0.0007 -0.0001 -0.0001 -0.0000 0.0000 -0.0000 170. H16 (pz) 0.0002 -0.0001 0.0004 0.0002 0.0001 -0.0000 -0.0000 -0.0001 171. H17 (S) 0.0045 -0.0272 0.0006 -0.0002 -0.0210 -0.0002 0.0002 -0.0009 172. H17 (S) 0.0030 -0.0148 0.0008 0.0019 -0.0096 0.0000 0.0007 -0.0005 173. H17 (px) -0.0014 -0.0016 0.0009 -0.0011 -0.0011 0.0000 0.0000 -0.0001 174. H17 (py) 0.0023 -0.0006 -0.0020 0.0020 -0.0003 -0.0000 0.0000 -0.0000 175. H17 (pz) 0.0013 0.0007 -0.0009 0.0012 0.0008 0.0000 0.0000 0.0000 176. H18 (S) 0.0006 -0.0941 0.0036 0.0086 -0.0737 0.0037 0.0061 0.0021 177. H18 (S) -0.0023 -0.0966 0.0088 0.0032 -0.0700 0.0010 0.0026 -0.0012 178. H18 (px) -0.0032 0.0003 -0.0019 -0.0018 0.0004 0.0000 -0.0000 -0.0001 179. H18 (py) -0.0056 -0.0020 -0.0013 -0.0042 -0.0011 0.0001 -0.0001 -0.0001 180. H18 (pz) -0.0028 -0.0012 -0.0008 -0.0019 -0.0003 -0.0001 -0.0004 -0.0004 AO 97 98 99 100 101 102 103 104 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0036 0.0046 0.0141 -0.0234 -0.0147 -0.0771 -0.0593 -0.0256 2. C 1 (S) 0.0052 -0.0080 -0.0156 0.0261 -0.0278 0.1920 0.1267 0.0538 3. C 1 (S) 0.0032 -0.0069 0.0072 -0.0014 -0.0185 0.0126 0.0821 0.0337 4. C 1 (px) 0.0019 -0.0130 0.0350 -0.0681 -0.0029 -0.1365 -0.2404 -0.1166 5. C 1 (py) -0.0064 -0.0036 0.0334 -0.0692 -0.0250 -0.2391 -0.0659 -0.1574 6. C 1 (pz) 0.0007 0.0006 0.0144 -0.0293 -0.0121 -0.1190 -0.1545 0.2789 7. C 1 (px) 0.0015 -0.0012 0.0049 -0.0377 -0.0407 0.0865 -0.0484 -0.0120 8. C 1 (py) -0.0014 -0.0032 0.0109 -0.0443 -0.0513 -0.0416 0.1650 -0.0107 9. C 1 (pz) 0.0010 0.0001 0.0048 -0.0194 -0.0243 -0.0182 -0.0123 0.1691 10. C 1 (d5) -0.0002 0.0005 0.0044 -0.0083 -0.0085 0.0084 -0.0014 -0.0234 11. C 1 (d2) 0.0002 0.0001 -0.0059 0.0108 0.0096 0.0064 0.0187 -0.0378 12. C 1 (d3) 0.0001 0.0000 -0.0034 0.0067 0.0050 0.0213 -0.0091 -0.0264 13. C 1 (d4) -0.0002 -0.0011 -0.0022 0.0036 0.0074 -0.0547 0.0599 0.0104 14. C 1 (d1) -0.0012 0.0008 -0.0150 0.0272 0.0245 0.0222 -0.0033 0.0189 15. C 2 (S) 0.0007 -0.0036 0.0007 -0.0028 0.0038 -0.0101 0.0017 0.0015 16. C 2 (S) -0.0016 0.0058 -0.0032 0.0045 -0.0036 0.0360 -0.0002 -0.0039 17. C 2 (S) -0.0022 0.0043 0.0019 0.0005 -0.0054 0.0164 0.0022 -0.0111 18. C 2 (px) 0.0111 -0.0047 0.0058 -0.0105 -0.0095 -0.0563 0.0039 0.0025 19. C 2 (py) -0.0019 -0.0022 0.0038 -0.0072 -0.0095 -0.0412 0.0073 -0.0017 20. C 2 (pz) 0.0019 -0.0046 0.0020 -0.0040 0.0008 -0.0277 0.0038 0.0138 21. C 2 (px) 0.0050 -0.0019 0.0000 -0.0083 -0.0122 0.0000 0.0185 0.0364 22. C 2 (py) -0.0024 -0.0004 0.0022 -0.0027 0.0002 -0.0170 -0.0208 0.0148 23. C 2 (pz) 0.0012 -0.0020 -0.0000 -0.0004 0.0034 -0.0084 0.0030 -0.0186 24. C 2 (d5) -0.0000 -0.0002 -0.0000 -0.0003 -0.0011 0.0016 -0.0016 0.0082 25. C 2 (d2) -0.0009 0.0004 -0.0003 0.0007 0.0012 0.0007 -0.0010 0.0051 26. C 2 (d3) -0.0002 0.0005 -0.0002 0.0004 -0.0002 0.0028 -0.0018 0.0039 27. C 2 (d4) -0.0003 -0.0007 -0.0003 0.0007 0.0038 -0.0064 -0.0002 0.0020 28. C 2 (d1) -0.0004 0.0008 -0.0003 0.0008 0.0007 0.0019 0.0031 -0.0033 29. C 3 (S) 0.0004 -0.0007 -0.0002 -0.0001 0.0022 0.0009 -0.0022 0.0022 30. C 3 (S) -0.0011 0.0015 0.0007 -0.0008 -0.0051 0.0015 0.0065 -0.0115 31. C 3 (S) 0.0002 0.0018 -0.0007 -0.0014 -0.0085 -0.0052 0.0231 -0.0072 32. C 3 (px) 0.0001 -0.0000 0.0002 -0.0008 -0.0008 -0.0014 -0.0025 -0.0042 33. C 3 (py) 0.0025 -0.0033 -0.0008 0.0012 0.0089 0.0011 -0.0129 0.0171 34. C 3 (pz) -0.0008 0.0004 0.0009 -0.0020 -0.0036 -0.0013 -0.0080 -0.0069 35. C 3 (px) 0.0007 -0.0003 -0.0004 0.0025 0.0030 0.0010 0.0028 -0.0394 36. C 3 (py) -0.0002 -0.0005 0.0018 -0.0029 -0.0015 0.0023 -0.0120 -0.0014 37. C 3 (pz) 0.0002 0.0002 0.0003 -0.0025 -0.0046 0.0068 -0.0008 -0.0008 38. C 3 (d5) 0.0000 -0.0001 0.0002 -0.0005 -0.0013 -0.0005 0.0008 -0.0003 39. C 3 (d2) -0.0001 0.0000 0.0000 0.0001 0.0031 -0.0024 0.0009 0.0003 40. C 3 (d3) 0.0001 -0.0001 0.0001 0.0001 0.0008 0.0010 -0.0012 -0.0000 41. C 3 (d4) 0.0005 -0.0004 -0.0001 0.0000 0.0007 -0.0013 0.0005 0.0028 42. C 3 (d1) -0.0004 0.0002 -0.0008 0.0014 0.0028 0.0032 0.0024 0.0033 43. C 4 (S) 0.0001 0.0007 -0.0023 0.0050 0.0018 -0.0078 0.0271 0.0107 44. C 4 (S) 0.0000 -0.0012 0.0051 -0.0108 -0.0076 0.0048 -0.0490 -0.0221 45. C 4 (S) 0.0000 0.0026 0.0005 0.0034 0.0061 0.1210 -0.2626 -0.0734 46. C 4 (px) 0.0004 -0.0011 -0.0026 0.0050 0.0057 -0.0016 -0.0002 -0.0148 47. C 4 (py) 0.0004 0.0023 -0.0093 0.0232 0.0278 -0.0128 0.0956 0.0369 48. C 4 (pz) 0.0009 0.0016 -0.0047 0.0122 0.0125 -0.0066 0.0613 -0.0123 49. C 4 (px) 0.0001 -0.0014 -0.0076 0.0267 0.0339 -0.0321 -0.0223 -0.0576 50. C 4 (py) 0.0002 -0.0006 0.0031 -0.0071 -0.0103 -0.0281 0.1181 0.0269 51. C 4 (pz) 0.0003 -0.0003 -0.0023 0.0058 0.0061 -0.0466 0.0868 0.0106 52. C 4 (d5) -0.0000 0.0002 -0.0003 0.0005 0.0013 0.0020 0.0037 -0.0099 53. C 4 (d2) 0.0000 0.0002 0.0000 -0.0003 -0.0024 0.0033 -0.0000 0.0008 54. C 4 (d3) -0.0001 -0.0003 -0.0004 0.0003 -0.0006 0.0001 0.0059 -0.0103 55. C 4 (d4) -0.0000 0.0001 0.0014 -0.0015 -0.0001 0.0010 -0.0042 -0.0032 56. C 4 (d1) 0.0001 0.0005 -0.0019 0.0020 -0.0011 0.0066 0.0082 0.0044 57. O 5 (S) -0.0003 -0.0000 0.0001 -0.0006 0.0020 0.0014 -0.0036 -0.0041 58. O 5 (S) 0.0008 0.0002 -0.0005 0.0009 -0.0031 -0.0002 0.0068 0.0092 59. O 5 (S) 0.0013 0.0000 0.0008 -0.0020 -0.0056 -0.0131 0.0312 0.0193 60. O 5 (px) 0.0010 -0.0013 0.0017 -0.0031 -0.0041 0.0014 -0.0163 -0.0162 61. O 5 (py) -0.0009 -0.0002 0.0048 -0.0094 -0.0268 0.0078 -0.0368 -0.0496 62. O 5 (pz) 0.0012 -0.0015 0.0008 0.0005 -0.0263 0.0013 -0.0019 0.0113 63. O 5 (px) 0.0008 -0.0010 -0.0002 0.0003 -0.0001 0.0103 -0.0167 -0.0215 64. O 5 (py) -0.0007 -0.0001 0.0026 -0.0061 -0.0197 0.0171 -0.0394 -0.0450 65. O 5 (pz) 0.0008 -0.0011 0.0013 -0.0024 -0.0219 0.0030 -0.0038 0.0103 66. O 5 (d5) 0.0000 0.0000 -0.0000 -0.0001 -0.0008 0.0001 0.0012 -0.0008 67. O 5 (d2) -0.0000 -0.0000 0.0000 -0.0002 -0.0006 0.0005 -0.0017 -0.0001 68. O 5 (d3) -0.0001 0.0000 0.0001 -0.0002 0.0003 0.0001 -0.0007 -0.0005 69. O 5 (d4) 0.0000 0.0000 0.0001 -0.0001 -0.0006 -0.0000 0.0009 -0.0004 70. O 5 (d1) 0.0000 -0.0001 0.0001 -0.0002 -0.0001 0.0001 -0.0016 -0.0000 71. O 6 (S) 0.0001 0.0001 0.0001 -0.0003 -0.0003 -0.0004 -0.0002 -0.0018 72. O 6 (S) -0.0001 -0.0002 -0.0003 0.0006 0.0003 0.0010 0.0008 0.0020 73. O 6 (S) -0.0006 -0.0001 -0.0003 0.0003 0.0003 0.0010 -0.0010 0.0193 74. O 6 (px) 0.0000 -0.0001 0.0004 -0.0010 -0.0010 0.0019 -0.0046 -0.0065 75. O 6 (py) -0.0009 0.0016 0.0002 -0.0008 0.0010 -0.0046 0.0091 -0.0055 76. O 6 (pz) -0.0004 -0.0000 -0.0018 0.0020 0.0193 0.0065 0.0055 0.0058 77. O 6 (px) 0.0000 -0.0002 0.0002 -0.0008 -0.0005 0.0021 -0.0040 -0.0019 78. O 6 (py) -0.0005 0.0011 -0.0003 0.0003 0.0014 -0.0038 0.0084 -0.0061 79. O 6 (pz) -0.0004 0.0000 -0.0014 0.0022 0.0154 0.0023 0.0043 0.0063 80. O 6 (d5) -0.0000 0.0000 -0.0000 -0.0000 0.0002 0.0002 0.0001 0.0000 81. O 6 (d2) 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0001 0.0001 -0.0002 82. O 6 (d3) 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0001 0.0001 0.0001 83. O 6 (d4) 0.0000 -0.0000 -0.0000 0.0001 0.0003 -0.0001 0.0000 0.0005 84. O 6 (d1) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0003 85. O 7 (S) -0.0028 -0.0013 -0.0024 0.0030 0.0067 0.0296 -0.0130 -0.0044 86. O 7 (S) 0.0061 0.0029 0.0049 -0.0090 -0.0117 -0.0649 0.0269 0.0066 87. O 7 (S) 0.0065 0.0043 0.0022 0.0031 0.0015 -0.1378 0.0805 0.0346 88. O 7 (px) -0.0082 0.0189 -0.0082 0.0193 -0.0017 0.1005 -0.0457 0.0066 89. O 7 (py) -0.0148 -0.0055 -0.0083 0.0129 0.0409 0.0025 0.0002 0.0662 90. O 7 (pz) 0.0031 0.0015 -0.0027 0.0048 0.0097 0.0130 0.0538 -0.1377 91. O 7 (px) -0.0033 0.0092 -0.0020 0.0052 -0.0049 0.0689 -0.0655 0.0021 92. O 7 (py) -0.0094 -0.0039 -0.0064 0.0147 0.0348 0.0035 -0.0138 0.0569 93. O 7 (pz) 0.0026 0.0005 -0.0017 0.0041 0.0078 0.0114 0.0400 -0.1184 94. O 7 (d5) 0.0001 0.0002 0.0003 -0.0005 -0.0006 -0.0027 0.0021 -0.0019 95. O 7 (d2) -0.0002 0.0003 -0.0005 0.0007 0.0002 0.0035 0.0022 -0.0050 96. O 7 (d3) -0.0001 0.0000 -0.0000 0.0003 0.0007 0.0011 -0.0008 -0.0017 97. O 7 (d4) 0.0008 -0.0001 -0.0007 0.0007 -0.0008 0.0042 0.0015 0.0000 98. O 7 (d1) -0.0001 0.0009 -0.0009 0.0015 -0.0001 0.0052 0.0010 0.0030 99. O 8 (S) -0.0007 -0.0009 2.0881 -0.1685 -0.2509 0.0309 0.0254 0.0109 100. O 8 (S) 0.0007 0.0015 -0.1685 0.4572 0.4678 -0.0663 -0.0579 -0.0249 101. O 8 (S) -0.0008 -0.0001 -0.2509 0.4678 0.5095 -0.1632 -0.1176 -0.0522 102. O 8 (px) 0.0042 0.0052 0.0309 -0.0663 -0.1632 0.6705 -0.0949 -0.0214 103. O 8 (py) 0.0015 0.0010 0.0254 -0.0579 -0.1176 -0.0949 0.6935 0.0328 104. O 8 (pz) 0.0000 0.0030 0.0109 -0.0249 -0.0522 -0.0214 0.0328 0.5741 105. O 8 (px) 0.0017 0.0030 0.0308 -0.0801 -0.1343 0.4108 -0.0905 -0.0269 106. O 8 (py) 0.0009 0.0003 0.0233 -0.0644 -0.0935 -0.0966 0.4311 0.0137 107. O 8 (pz) -0.0005 0.0016 0.0099 -0.0273 -0.0404 -0.0285 0.0151 0.3663 108. O 8 (d5) -0.0001 -0.0000 -0.0005 0.0010 0.0036 -0.0112 -0.0105 0.0087 109. O 8 (d2) 0.0001 0.0002 -0.0002 0.0004 -0.0018 0.0073 -0.0000 0.0196 110. O 8 (d3) 0.0001 0.0002 0.0002 -0.0006 -0.0024 -0.0000 0.0073 0.0174 111. O 8 (d4) 0.0002 -0.0000 -0.0001 0.0004 -0.0006 0.0193 -0.0164 0.0004 112. O 8 (d1) 0.0002 0.0002 -0.0009 0.0018 -0.0031 0.0169 0.0195 -0.0002 113. C 9 (S) 0.0000 0.0000 -0.0009 0.0019 0.0002 -0.0046 0.0085 -0.0023 114. C 9 (S) 0.0000 -0.0002 0.0022 -0.0046 -0.0049 0.0161 -0.0273 0.0089 115. C 9 (S) 0.0002 -0.0009 -0.0008 0.0072 0.0091 -0.0046 -0.0061 -0.0121 116. C 9 (px) -0.0004 0.0000 -0.0010 0.0036 0.0096 -0.0127 -0.0113 0.0192 117. C 9 (py) -0.0001 -0.0004 -0.0043 0.0085 0.0174 -0.0192 0.0268 0.0020 118. C 9 (pz) -0.0004 -0.0002 -0.0008 -0.0004 0.0124 -0.0005 0.0005 -0.0108 119. C 9 (px) -0.0003 -0.0005 -0.0065 0.0148 0.0223 -0.0491 0.0157 0.0102 120. C 9 (py) -0.0003 0.0002 0.0011 -0.0024 -0.0006 0.0300 -0.0307 0.0159 121. C 9 (pz) -0.0003 -0.0003 -0.0003 0.0020 0.0093 0.0137 -0.0182 -0.0231 122. C 9 (d5) 0.0000 0.0000 0.0001 0.0004 -0.0001 0.0022 -0.0008 -0.0000 123. C 9 (d2) 0.0000 0.0001 -0.0007 0.0013 0.0014 0.0000 0.0013 -0.0002 124. C 9 (d3) -0.0000 -0.0000 -0.0003 0.0002 0.0005 -0.0019 0.0026 -0.0004 125. C 9 (d4) -0.0000 0.0001 -0.0003 0.0006 0.0006 0.0036 -0.0030 0.0002 126. C 9 (d1) -0.0000 0.0001 -0.0000 0.0004 0.0003 0.0021 0.0012 0.0010 127. H10 (S) 0.0004 0.0001 0.0016 -0.0014 -0.0126 0.0089 -0.0050 0.0093 128. H10 (S) 0.0002 0.0001 -0.0023 0.0051 0.0042 -0.0059 0.0136 -0.0207 129. H10 (px) -0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0006 -0.0002 0.0000 130. H10 (py) -0.0000 0.0000 -0.0000 0.0002 0.0006 -0.0007 0.0001 0.0010 131. H10 (pz) 0.0000 -0.0000 -0.0001 -0.0001 -0.0005 -0.0004 -0.0004 0.0001 132. H11 (S) 0.0001 0.0001 0.0028 -0.0079 -0.0118 0.0211 -0.0145 -0.0063 133. H11 (S) -0.0002 -0.0003 -0.0053 0.0099 0.0146 -0.0424 0.0118 0.0212 134. H11 (px) -0.0000 -0.0000 -0.0003 0.0003 0.0006 -0.0019 -0.0004 0.0018 135. H11 (py) 0.0000 0.0000 0.0003 -0.0006 -0.0006 0.0027 -0.0022 -0.0022 136. H11 (pz) -0.0000 0.0000 0.0002 -0.0004 -0.0002 0.0013 0.0001 -0.0001 137. H12 (S) -0.0001 -0.0006 -0.0025 0.0038 0.0140 -0.0151 0.0125 -0.0031 138. H12 (S) -0.0000 -0.0003 -0.0018 0.0030 0.0065 -0.0265 0.0169 -0.0119 139. H12 (px) -0.0000 -0.0000 0.0001 0.0000 0.0002 -0.0003 -0.0009 0.0004 140. H12 (py) 0.0000 0.0000 0.0001 -0.0003 -0.0008 -0.0006 0.0013 0.0000 141. H12 (pz) -0.0000 -0.0000 0.0001 -0.0003 -0.0002 -0.0002 0.0003 0.0001 142. C13 (S) -0.0010 0.0002 -0.0002 0.0003 -0.0004 0.0033 -0.0014 0.0011 143. C13 (S) 0.0022 -0.0007 0.0001 -0.0008 0.0016 -0.0077 0.0053 -0.0023 144. C13 (S) 0.0010 -0.0015 0.0005 0.0027 0.0098 -0.0188 -0.0065 -0.0255 145. C13 (px) -0.0069 0.0006 -0.0016 0.0025 0.0053 0.0181 -0.0038 0.0042 146. C13 (py) 0.0017 0.0007 -0.0001 0.0002 0.0028 -0.0008 0.0010 -0.0043 147. C13 (pz) 0.0006 -0.0002 -0.0002 -0.0003 0.0033 -0.0008 -0.0014 0.0032 148. C13 (px) -0.0030 0.0006 -0.0012 0.0004 0.0000 0.0139 0.0084 0.0040 149. C13 (py) 0.0009 0.0001 0.0000 0.0005 0.0020 -0.0050 0.0007 -0.0152 150. C13 (pz) -0.0006 -0.0001 -0.0000 0.0013 0.0047 -0.0078 -0.0067 0.0083 151. C13 (d5) -0.0000 -0.0002 0.0000 -0.0000 0.0002 -0.0013 0.0007 0.0011 152. C13 (d2) -0.0003 0.0000 -0.0001 0.0001 0.0001 0.0012 -0.0005 -0.0006 153. C13 (d3) 0.0001 0.0000 0.0000 -0.0000 -0.0001 -0.0004 -0.0000 0.0005 154. C13 (d4) 0.0001 0.0002 -0.0001 0.0002 0.0001 0.0024 -0.0010 0.0003 155. C13 (d1) -0.0002 -0.0001 -0.0002 0.0003 0.0007 0.0016 -0.0009 0.0008 156. H14 (S) -0.0001 -0.0005 0.0002 0.0000 -0.0009 -0.0056 0.0040 0.0001 157. H14 (S) -0.0005 -0.0003 0.0004 0.0000 -0.0008 -0.0069 -0.0067 0.0156 158. H14 (px) -0.0002 0.0000 -0.0000 0.0001 0.0002 0.0004 0.0004 -0.0005 159. H14 (py) 0.0001 0.0000 -0.0000 0.0000 0.0001 0.0002 0.0001 -0.0000 160. H14 (pz) 0.0000 -0.0000 0.0000 -0.0001 -0.0001 -0.0003 -0.0002 0.0001 161. H15 (S) -0.0024 0.0009 -0.0012 0.0016 0.0060 0.0155 -0.0040 0.0005 162. H15 (S) -0.0013 0.0008 -0.0005 0.0011 0.0025 0.0141 -0.0084 0.0050 163. H15 (px) -0.0001 0.0000 -0.0000 -0.0000 -0.0005 0.0010 -0.0006 0.0001 164. H15 (py) 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0000 -0.0002 165. H15 (pz) 0.0001 -0.0000 -0.0000 -0.0000 -0.0001 -0.0001 0.0002 -0.0002 166. H16 (S) -0.0007 -0.0009 0.0001 -0.0007 -0.0007 -0.0045 0.0028 0.0007 167. H16 (S) -0.0001 0.0001 0.0006 -0.0010 -0.0027 -0.0032 -0.0010 -0.0118 168. H16 (px) -0.0002 -0.0000 -0.0001 0.0002 0.0003 0.0004 0.0002 0.0011 169. H16 (py) 0.0001 -0.0001 0.0000 -0.0001 0.0001 -0.0001 -0.0000 0.0002 170. H16 (pz) 0.0000 0.0000 -0.0000 0.0000 0.0001 0.0004 0.0002 -0.0000 171. H17 (S) 0.0006 0.0011 -0.0016 0.0057 0.0088 0.0030 0.0396 -0.0431 172. H17 (S) 0.0003 0.0008 -0.0010 0.0013 0.0015 0.0118 0.0284 -0.0269 173. H17 (px) 0.0000 0.0000 -0.0001 -0.0005 -0.0008 0.0009 0.0010 0.0007 174. H17 (py) 0.0000 0.0000 -0.0004 0.0007 0.0007 -0.0008 0.0036 0.0029 175. H17 (pz) -0.0000 -0.0000 -0.0002 0.0003 0.0000 -0.0002 0.0009 0.0013 176. H18 (S) -0.0008 -0.0007 0.0001 -0.0005 -0.0011 -0.0026 -0.0064 0.0337 177. H18 (S) -0.0004 -0.0005 0.0003 -0.0004 -0.0011 -0.0089 -0.0019 0.0373 178. H18 (px) 0.0002 -0.0001 0.0004 -0.0003 0.0002 -0.0034 -0.0010 -0.0004 179. H18 (py) -0.0000 -0.0000 0.0000 -0.0002 -0.0004 -0.0014 0.0011 -0.0004 180. H18 (pz) 0.0001 -0.0002 0.0000 -0.0002 -0.0001 -0.0002 -0.0000 -0.0000 AO 105 106 107 108 109 110 111 112 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0462 -0.0255 -0.0110 0.0030 -0.0027 -0.0022 -0.0011 -0.0063 2. C 1 (S) 0.1058 0.0491 0.0203 -0.0055 0.0050 0.0038 0.0024 0.0121 3. C 1 (S) 0.0032 0.0384 0.0147 -0.0014 0.0017 0.0024 -0.0021 0.0043 4. C 1 (px) -0.0627 -0.1239 -0.0621 0.0050 -0.0059 -0.0083 0.0062 -0.0129 5. C 1 (py) -0.1178 -0.0357 -0.0931 0.0033 -0.0096 -0.0044 -0.0114 -0.0089 6. C 1 (pz) -0.0622 -0.0908 0.1688 0.0107 0.0101 0.0085 -0.0003 -0.0098 7. C 1 (px) 0.0553 -0.0310 -0.0061 -0.0010 0.0003 -0.0009 0.0036 0.0008 8. C 1 (py) -0.0261 0.1009 -0.0067 -0.0024 -0.0013 0.0010 -0.0050 0.0042 9. C 1 (pz) -0.0108 -0.0081 0.1012 0.0038 0.0066 0.0056 0.0002 -0.0016 10. C 1 (d5) 0.0067 -0.0004 -0.0150 -0.0004 -0.0007 -0.0006 -0.0001 0.0001 11. C 1 (d2) 0.0034 0.0112 -0.0268 -0.0009 -0.0009 -0.0007 -0.0002 0.0008 12. C 1 (d3) 0.0132 -0.0075 -0.0175 -0.0007 -0.0007 -0.0008 0.0005 0.0005 13. C 1 (d4) -0.0367 0.0404 0.0078 0.0000 -0.0003 0.0004 -0.0018 0.0003 14. C 1 (d1) 0.0117 -0.0065 0.0114 -0.0001 0.0009 0.0006 0.0006 0.0009 15. C 2 (S) -0.0082 0.0020 0.0015 0.0002 -0.0002 -0.0000 -0.0002 -0.0003 16. C 2 (S) 0.0253 -0.0022 -0.0037 -0.0007 0.0004 0.0000 0.0010 0.0011 17. C 2 (S) 0.0133 0.0001 -0.0119 -0.0002 0.0002 0.0001 0.0001 0.0003 18. C 2 (px) -0.0429 0.0081 0.0027 0.0006 -0.0005 0.0001 -0.0012 -0.0011 19. C 2 (py) -0.0307 0.0099 -0.0036 0.0004 -0.0003 0.0002 -0.0011 -0.0010 20. C 2 (pz) -0.0223 0.0063 0.0185 0.0001 -0.0003 0.0002 -0.0007 -0.0002 21. C 2 (px) -0.0059 0.0109 0.0252 -0.0002 0.0009 0.0010 -0.0000 0.0010 22. C 2 (py) -0.0105 -0.0113 0.0094 0.0009 0.0002 0.0002 0.0001 -0.0013 23. C 2 (pz) -0.0069 0.0043 -0.0083 -0.0003 -0.0008 -0.0006 -0.0001 0.0000 24. C 2 (d5) 0.0001 -0.0014 0.0067 -0.0000 0.0001 0.0001 0.0000 0.0001 25. C 2 (d2) 0.0011 -0.0012 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 26. C 2 (d3) 0.0020 -0.0018 0.0031 -0.0000 0.0000 0.0001 -0.0000 0.0001 27. C 2 (d4) -0.0032 0.0001 0.0019 0.0002 -0.0000 -0.0001 0.0002 -0.0002 28. C 2 (d1) 0.0019 0.0018 -0.0028 -0.0000 -0.0000 0.0000 -0.0001 0.0001 29. C 3 (S) 0.0007 -0.0016 0.0037 0.0000 -0.0000 -0.0000 0.0000 0.0001 30. C 3 (S) 0.0004 0.0055 -0.0120 -0.0002 0.0000 -0.0000 -0.0000 0.0001 31. C 3 (S) -0.0066 0.0159 -0.0071 -0.0006 -0.0000 0.0003 -0.0007 0.0006 32. C 3 (px) -0.0014 -0.0015 -0.0053 0.0002 -0.0002 0.0000 -0.0005 -0.0003 33. C 3 (py) 0.0020 -0.0110 0.0165 0.0003 -0.0000 -0.0002 0.0004 -0.0002 34. C 3 (pz) -0.0005 -0.0039 -0.0051 -0.0000 -0.0002 0.0000 -0.0005 -0.0002 35. C 3 (px) 0.0018 0.0027 -0.0277 -0.0004 -0.0009 -0.0008 -0.0002 0.0001 36. C 3 (py) 0.0037 -0.0092 -0.0012 0.0003 -0.0000 -0.0001 0.0001 -0.0003 37. C 3 (pz) 0.0042 -0.0009 -0.0008 -0.0002 0.0000 0.0001 -0.0002 0.0003 38. C 3 (d5) -0.0005 0.0006 -0.0002 -0.0000 -0.0000 0.0000 -0.0001 0.0000 39. C 3 (d2) -0.0020 0.0012 0.0006 0.0000 -0.0000 -0.0000 0.0000 -0.0000 40. C 3 (d3) 0.0008 -0.0009 -0.0000 0.0000 -0.0000 -0.0000 0.0001 -0.0000 41. C 3 (d4) -0.0012 0.0004 0.0027 0.0000 0.0000 0.0000 -0.0000 0.0000 42. C 3 (d1) 0.0015 0.0020 0.0027 -0.0000 0.0001 0.0001 0.0001 0.0001 43. C 4 (S) -0.0073 0.0167 0.0077 -0.0004 0.0002 0.0000 0.0008 0.0002 44. C 4 (S) 0.0100 -0.0344 -0.0162 0.0006 -0.0006 -0.0002 -0.0011 -0.0010 45. C 4 (S) 0.0907 -0.1727 -0.0487 0.0013 -0.0012 -0.0031 0.0048 -0.0042 46. C 4 (px) -0.0017 0.0004 -0.0106 0.0004 -0.0004 -0.0001 -0.0012 -0.0002 47. C 4 (py) -0.0232 0.0749 0.0313 -0.0013 0.0007 -0.0003 0.0029 0.0017 48. C 4 (pz) -0.0114 0.0456 -0.0128 -0.0003 0.0006 0.0001 0.0010 0.0007 49. C 4 (px) -0.0179 -0.0126 -0.0386 0.0005 -0.0019 -0.0017 -0.0009 -0.0015 50. C 4 (py) -0.0249 0.0796 0.0184 -0.0013 0.0005 0.0008 -0.0007 0.0025 51. C 4 (pz) -0.0347 0.0588 0.0057 -0.0002 0.0001 0.0008 -0.0015 0.0010 52. C 4 (d5) 0.0008 0.0028 -0.0061 -0.0002 -0.0003 -0.0003 0.0001 0.0001 53. C 4 (d2) 0.0022 -0.0004 -0.0001 -0.0000 0.0001 0.0001 0.0001 0.0001 54. C 4 (d3) 0.0004 0.0027 -0.0066 -0.0003 -0.0004 -0.0002 -0.0003 0.0003 55. C 4 (d4) 0.0006 -0.0012 -0.0009 -0.0000 -0.0002 -0.0003 0.0003 -0.0002 56. C 4 (d1) 0.0030 0.0048 0.0027 -0.0002 0.0002 0.0002 -0.0000 0.0004 57. O 5 (S) 0.0016 -0.0000 -0.0027 -0.0002 -0.0001 -0.0002 0.0001 0.0001 58. O 5 (S) -0.0020 0.0014 0.0055 0.0002 0.0003 0.0005 -0.0002 0.0000 59. O 5 (S) -0.0111 0.0169 0.0111 0.0004 0.0007 0.0011 -0.0008 0.0002 60. O 5 (px) 0.0050 -0.0132 -0.0100 -0.0003 -0.0004 -0.0005 0.0004 -0.0001 61. O 5 (py) 0.0135 -0.0337 -0.0424 0.0000 -0.0011 -0.0008 -0.0004 -0.0008 62. O 5 (pz) 0.0047 -0.0046 0.0050 -0.0002 -0.0001 0.0003 -0.0008 0.0000 63. O 5 (px) 0.0095 -0.0122 -0.0137 -0.0004 -0.0005 -0.0007 0.0005 0.0000 64. O 5 (py) 0.0175 -0.0330 -0.0365 -0.0001 -0.0010 -0.0008 -0.0001 -0.0006 65. O 5 (pz) 0.0051 -0.0055 0.0051 -0.0001 0.0000 0.0003 -0.0005 0.0000 66. O 5 (d5) 0.0000 0.0007 -0.0007 -0.0000 -0.0000 0.0000 -0.0000 0.0000 67. O 5 (d2) 0.0005 -0.0013 -0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 68. O 5 (d3) 0.0001 -0.0005 -0.0003 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 69. O 5 (d4) -0.0000 0.0005 -0.0004 -0.0000 -0.0000 -0.0000 0.0000 0.0000 70. O 5 (d1) 0.0002 -0.0011 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 71. O 6 (S) -0.0002 0.0003 -0.0014 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 72. O 6 (S) 0.0008 -0.0003 0.0022 -0.0000 -0.0000 -0.0000 0.0001 0.0000 73. O 6 (S) 0.0005 -0.0014 0.0154 0.0002 0.0004 0.0003 0.0003 0.0000 74. O 6 (px) 0.0021 -0.0038 -0.0023 -0.0002 -0.0001 -0.0001 0.0001 0.0002 75. O 6 (py) -0.0040 0.0084 -0.0043 -0.0001 0.0001 0.0001 -0.0000 0.0000 76. O 6 (pz) 0.0019 0.0061 0.0063 0.0000 0.0002 -0.0001 0.0005 0.0003 77. O 6 (px) 0.0021 -0.0036 0.0002 -0.0001 -0.0000 -0.0000 0.0001 0.0001 78. O 6 (py) -0.0036 0.0075 -0.0048 -0.0001 -0.0000 -0.0000 -0.0000 0.0001 79. O 6 (pz) -0.0002 0.0048 0.0061 0.0001 0.0002 -0.0000 0.0004 0.0002 80. O 6 (d5) 0.0001 0.0001 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 81. O 6 (d2) -0.0000 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 -0.0000 0.0000 82. O 6 (d3) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 83. O 6 (d4) -0.0001 0.0000 0.0004 0.0000 0.0000 -0.0000 0.0000 -0.0000 84. O 6 (d1) -0.0001 -0.0001 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 85. O 7 (S) 0.0189 -0.0111 -0.0041 0.0000 0.0000 0.0001 -0.0004 0.0002 86. O 7 (S) -0.0446 0.0250 0.0074 0.0002 -0.0004 -0.0002 -0.0000 -0.0009 87. O 7 (S) -0.0948 0.0620 0.0283 0.0008 -0.0005 0.0010 -0.0032 -0.0013 88. O 7 (px) 0.0713 -0.0437 0.0027 -0.0006 0.0004 0.0019 -0.0032 0.0014 89. O 7 (py) 0.0157 -0.0083 0.0546 0.0006 0.0003 -0.0014 0.0037 0.0004 90. O 7 (pz) 0.0184 0.0415 -0.1181 -0.0004 0.0004 -0.0010 0.0011 0.0001 91. O 7 (px) 0.0478 -0.0492 0.0019 -0.0000 0.0002 0.0006 -0.0006 0.0000 92. O 7 (py) 0.0104 -0.0140 0.0460 0.0007 0.0005 -0.0009 0.0030 -0.0001 93. O 7 (pz) 0.0135 0.0308 -0.0960 -0.0008 -0.0006 -0.0014 0.0008 0.0004 94. O 7 (d5) -0.0017 0.0017 -0.0016 0.0000 -0.0000 0.0001 -0.0002 -0.0001 95. O 7 (d2) 0.0020 0.0010 -0.0026 -0.0002 -0.0002 -0.0002 -0.0000 0.0002 96. O 7 (d3) 0.0013 -0.0004 -0.0017 0.0000 0.0001 -0.0000 0.0001 -0.0000 97. O 7 (d4) 0.0017 0.0009 -0.0005 -0.0001 0.0001 0.0001 0.0002 0.0002 98. O 7 (d1) 0.0030 0.0003 0.0016 -0.0000 0.0002 0.0002 -0.0000 0.0002 99. O 8 (S) 0.0308 0.0233 0.0099 -0.0005 -0.0002 0.0002 -0.0001 -0.0009 100. O 8 (S) -0.0801 -0.0644 -0.0273 0.0010 0.0004 -0.0006 0.0004 0.0018 101. O 8 (S) -0.1343 -0.0935 -0.0404 0.0036 -0.0018 -0.0024 -0.0006 -0.0031 102. O 8 (px) 0.4108 -0.0966 -0.0285 -0.0112 0.0073 -0.0000 0.0193 0.0169 103. O 8 (py) -0.0905 0.4311 0.0151 -0.0105 -0.0000 0.0073 -0.0164 0.0195 104. O 8 (pz) -0.0269 0.0137 0.3663 0.0087 0.0196 0.0174 0.0004 -0.0002 105. O 8 (px) 0.2589 -0.0765 -0.0250 -0.0063 0.0038 -0.0008 0.0122 0.0088 106. O 8 (py) -0.0765 0.2744 0.0072 -0.0058 -0.0008 0.0041 -0.0109 0.0104 107. O 8 (pz) -0.0250 0.0072 0.2367 0.0058 0.0119 0.0108 0.0001 -0.0009 108. O 8 (d5) -0.0063 -0.0058 0.0058 0.0006 0.0002 0.0002 -0.0001 -0.0007 109. O 8 (d2) 0.0038 -0.0008 0.0119 0.0002 0.0008 0.0006 0.0003 0.0002 110. O 8 (d3) -0.0008 0.0041 0.0108 0.0002 0.0006 0.0006 -0.0002 0.0002 111. O 8 (d4) 0.0122 -0.0109 0.0001 -0.0001 0.0003 -0.0002 0.0010 0.0000 112. O 8 (d1) 0.0088 0.0104 -0.0009 -0.0007 0.0002 0.0002 0.0000 0.0012 113. C 9 (S) -0.0028 0.0041 -0.0017 -0.0000 -0.0000 0.0001 -0.0004 0.0002 114. C 9 (S) 0.0106 -0.0156 0.0063 0.0001 0.0003 -0.0002 0.0013 -0.0006 115. C 9 (S) -0.0029 -0.0012 -0.0074 -0.0001 -0.0004 -0.0007 0.0008 -0.0005 116. C 9 (px) -0.0068 -0.0065 0.0146 0.0002 0.0004 -0.0001 0.0008 -0.0001 117. C 9 (py) -0.0149 0.0169 -0.0015 0.0003 0.0001 0.0004 -0.0015 0.0011 118. C 9 (pz) -0.0003 0.0007 -0.0044 -0.0004 -0.0008 -0.0001 -0.0000 0.0003 119. C 9 (px) -0.0316 0.0122 0.0076 0.0006 -0.0001 0.0001 -0.0008 -0.0007 120. C 9 (py) 0.0193 -0.0216 0.0089 0.0004 0.0009 0.0003 0.0010 0.0002 121. C 9 (pz) 0.0097 -0.0115 -0.0136 -0.0003 -0.0008 -0.0007 0.0007 0.0000 122. C 9 (d5) 0.0012 -0.0003 -0.0002 0.0000 0.0001 -0.0000 0.0002 -0.0000 123. C 9 (d2) -0.0003 0.0010 -0.0002 -0.0000 0.0000 -0.0000 0.0001 0.0000 124. C 9 (d3) -0.0013 0.0017 -0.0002 -0.0000 -0.0000 0.0000 -0.0001 0.0001 125. C 9 (d4) 0.0022 -0.0017 0.0004 -0.0000 0.0000 -0.0001 0.0003 -0.0000 126. C 9 (d1) 0.0009 0.0011 0.0008 -0.0000 0.0001 -0.0000 0.0002 0.0000 127. H10 (S) 0.0050 -0.0021 0.0037 0.0002 0.0008 -0.0001 0.0007 -0.0004 128. H10 (S) -0.0049 0.0103 -0.0146 -0.0002 -0.0005 -0.0006 -0.0001 0.0000 129. H10 (px) 0.0003 -0.0001 0.0001 -0.0000 0.0000 -0.0000 0.0001 0.0000 130. H10 (py) -0.0005 0.0000 0.0006 0.0000 0.0000 0.0000 -0.0001 0.0000 131. H10 (pz) -0.0002 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0001 132. H11 (S) 0.0136 -0.0082 -0.0027 -0.0003 -0.0003 -0.0001 0.0009 -0.0007 133. H11 (S) -0.0281 0.0097 0.0152 0.0009 0.0001 0.0007 -0.0011 -0.0011 134. H11 (px) -0.0013 -0.0001 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0001 135. H11 (py) 0.0018 -0.0014 -0.0015 -0.0000 -0.0000 -0.0001 0.0001 -0.0000 136. H11 (pz) 0.0009 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0001 137. H12 (S) -0.0110 0.0080 -0.0036 0.0002 -0.0003 0.0002 -0.0013 0.0006 138. H12 (S) -0.0166 0.0100 -0.0090 0.0001 -0.0007 0.0001 -0.0019 0.0002 139. H12 (px) -0.0001 -0.0006 0.0003 0.0000 0.0000 -0.0000 0.0000 -0.0000 140. H12 (py) -0.0003 0.0007 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 141. H12 (pz) -0.0001 0.0002 0.0002 -0.0000 -0.0000 0.0000 -0.0000 0.0000 142. C13 (S) 0.0023 -0.0012 0.0010 -0.0000 0.0000 0.0001 -0.0001 0.0001 143. C13 (S) -0.0052 0.0046 -0.0021 0.0000 -0.0000 -0.0001 0.0002 -0.0001 144. C13 (S) -0.0096 -0.0010 -0.0175 0.0003 -0.0007 -0.0010 0.0004 -0.0010 145. C13 (px) 0.0125 -0.0039 0.0036 -0.0001 0.0001 0.0002 -0.0002 0.0002 146. C13 (py) -0.0008 0.0015 -0.0037 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 147. C13 (pz) -0.0007 -0.0008 0.0024 0.0001 -0.0000 0.0000 -0.0001 -0.0000 148. C13 (px) 0.0089 0.0041 0.0023 -0.0003 0.0002 0.0002 -0.0000 0.0006 149. C13 (py) -0.0022 0.0011 -0.0109 -0.0000 -0.0004 -0.0003 -0.0002 -0.0002 150. C13 (pz) -0.0041 -0.0039 0.0064 0.0004 0.0000 0.0000 -0.0000 -0.0005 151. C13 (d5) -0.0009 0.0006 0.0010 0.0000 0.0000 0.0000 -0.0000 -0.0000 152. C13 (d2) 0.0009 -0.0005 -0.0007 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 153. C13 (d3) -0.0005 0.0001 0.0005 0.0000 0.0000 0.0000 -0.0000 -0.0000 154. C13 (d4) 0.0017 -0.0008 0.0002 -0.0000 0.0000 -0.0000 0.0001 0.0000 155. C13 (d1) 0.0011 -0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 156. H14 (S) -0.0037 0.0032 0.0007 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 157. H14 (S) -0.0046 -0.0044 0.0127 0.0003 0.0001 0.0003 -0.0002 -0.0003 158. H14 (px) 0.0003 0.0002 -0.0004 -0.0000 0.0000 0.0000 -0.0000 0.0000 159. H14 (py) 0.0001 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 160. H14 (pz) -0.0002 -0.0001 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 161. H15 (S) 0.0105 -0.0032 0.0000 -0.0001 0.0001 0.0001 0.0000 0.0002 162. H15 (S) 0.0093 -0.0065 0.0039 -0.0000 0.0002 0.0001 0.0001 0.0002 163. H15 (px) 0.0006 -0.0005 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 164. H15 (py) -0.0002 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 165. H15 (pz) -0.0001 0.0001 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 166. H16 (S) -0.0028 0.0018 0.0003 0.0000 -0.0000 -0.0000 0.0000 -0.0001 167. H16 (S) -0.0017 -0.0005 -0.0092 -0.0000 -0.0003 -0.0001 -0.0003 -0.0002 168. H16 (px) 0.0002 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 169. H16 (py) -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 170. H16 (pz) 0.0002 0.0001 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 171. H17 (S) -0.0023 0.0298 -0.0318 -0.0006 -0.0006 -0.0007 0.0002 0.0007 172. H17 (S) 0.0040 0.0202 -0.0178 -0.0009 -0.0005 -0.0007 0.0004 0.0009 173. H17 (px) 0.0004 0.0005 0.0005 -0.0000 0.0000 0.0000 -0.0000 0.0001 174. H17 (py) -0.0010 0.0026 0.0021 -0.0000 0.0001 0.0001 0.0000 0.0001 175. H17 (pz) -0.0003 0.0005 0.0012 -0.0000 -0.0000 -0.0000 0.0000 0.0000 176. H18 (S) -0.0045 -0.0034 0.0324 0.0000 0.0003 0.0005 -0.0000 0.0003 177. H18 (S) -0.0080 -0.0015 0.0301 0.0003 0.0005 0.0007 -0.0004 -0.0000 178. H18 (px) -0.0021 -0.0003 -0.0002 0.0001 -0.0000 -0.0000 -0.0001 -0.0001 179. H18 (py) -0.0010 0.0008 -0.0003 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 180. H18 (pz) -0.0002 -0.0001 -0.0004 0.0000 0.0000 0.0000 -0.0000 -0.0000 AO 113 114 115 116 117 118 119 120 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0027 0.0045 0.0031 0.0080 -0.0088 -0.0012 0.0064 -0.0091 2. C 1 (S) 0.0044 -0.0104 -0.0110 -0.0192 0.0241 0.0042 -0.0176 0.0198 3. C 1 (S) 0.0159 -0.0259 -0.0246 -0.0322 0.0682 0.0222 -0.0113 0.0293 4. C 1 (px) -0.0042 0.0128 0.0263 0.0054 -0.0115 -0.0001 0.0124 -0.0056 5. C 1 (py) 0.0087 -0.0220 -0.0250 -0.0262 0.0341 0.0098 -0.0121 0.0152 6. C 1 (pz) 0.0029 -0.0054 -0.0107 -0.0168 0.0158 -0.0129 -0.0004 0.0189 7. C 1 (px) -0.0056 0.0044 -0.0063 0.0022 0.0089 0.0213 -0.0064 0.0131 8. C 1 (py) 0.0106 -0.0184 -0.0105 -0.0129 0.0306 0.0143 -0.0001 0.0043 9. C 1 (pz) 0.0006 -0.0006 -0.0050 -0.0013 0.0152 -0.0056 0.0020 0.0107 10. C 1 (d5) 0.0004 -0.0019 -0.0010 -0.0055 0.0029 -0.0020 -0.0027 0.0011 11. C 1 (d2) 0.0009 -0.0015 0.0028 -0.0031 0.0011 -0.0018 -0.0004 -0.0023 12. C 1 (d3) 0.0010 -0.0020 -0.0014 -0.0065 0.0001 -0.0009 -0.0039 0.0013 13. C 1 (d4) 0.0005 -0.0016 0.0026 0.0030 0.0023 0.0013 0.0075 -0.0054 14. C 1 (d1) 0.0017 -0.0028 -0.0015 -0.0110 0.0054 -0.0029 -0.0051 0.0043 15. C 2 (S) 0.0001 -0.0007 -0.0006 -0.0005 0.0023 -0.0008 -0.0010 -0.0022 16. C 2 (S) -0.0012 0.0009 0.0096 0.0057 -0.0062 0.0029 0.0066 0.0004 17. C 2 (S) 0.0071 -0.0138 -0.0061 -0.0167 -0.0077 -0.0024 0.0013 -0.0016 18. C 2 (px) 0.0014 -0.0025 -0.0054 -0.0050 0.0069 -0.0022 -0.0031 -0.0028 19. C 2 (py) 0.0023 -0.0079 -0.0161 -0.0064 0.0008 0.0002 0.0060 -0.0022 20. C 2 (pz) -0.0015 0.0009 0.0247 0.0074 0.0004 0.0056 0.0139 -0.0046 21. C 2 (px) 0.0043 -0.0151 -0.0194 0.0003 0.0007 0.0075 -0.0019 0.0021 22. C 2 (py) 0.0008 -0.0028 -0.0089 -0.0139 0.0041 -0.0010 -0.0003 0.0040 23. C 2 (pz) -0.0031 0.0059 0.0145 0.0089 0.0022 0.0062 0.0066 -0.0021 24. C 2 (d5) 0.0001 -0.0002 -0.0010 0.0001 0.0000 -0.0003 -0.0001 0.0006 25. C 2 (d2) -0.0000 0.0006 -0.0012 0.0009 -0.0003 0.0001 -0.0002 0.0008 26. C 2 (d3) 0.0002 -0.0001 -0.0006 -0.0006 0.0003 -0.0006 -0.0008 0.0008 27. C 2 (d4) -0.0002 0.0006 0.0027 0.0010 -0.0004 0.0001 0.0014 -0.0006 28. C 2 (d1) 0.0003 -0.0005 -0.0009 -0.0010 -0.0006 0.0000 -0.0009 -0.0002 29. C 3 (S) 0.0020 -0.0039 0.0050 -0.0091 0.0005 -0.0014 -0.0030 -0.0037 30. C 3 (S) -0.0049 0.0109 -0.0011 0.0291 -0.0004 0.0020 0.0090 0.0033 31. C 3 (S) -0.0054 0.0120 -0.0023 0.0335 -0.0056 0.0119 0.0128 -0.0017 32. C 3 (px) 0.0093 -0.0212 -0.0415 -0.0462 0.0008 -0.0030 -0.0244 0.0030 33. C 3 (py) -0.0023 0.0070 0.0060 0.0108 0.0007 -0.0017 -0.0012 0.0042 34. C 3 (pz) -0.0011 0.0016 0.0054 0.0037 -0.0031 -0.0004 0.0041 -0.0027 35. C 3 (px) 0.0006 -0.0023 0.0052 0.0026 0.0044 -0.0078 0.0002 -0.0025 36. C 3 (py) 0.0026 -0.0053 -0.0023 -0.0073 0.0018 -0.0053 0.0002 0.0020 37. C 3 (pz) -0.0017 0.0044 0.0020 0.0053 -0.0039 0.0017 -0.0000 -0.0010 38. C 3 (d5) 0.0001 -0.0006 0.0003 0.0007 -0.0002 -0.0006 0.0004 -0.0008 39. C 3 (d2) 0.0003 -0.0009 -0.0048 0.0009 0.0011 0.0013 0.0014 0.0027 40. C 3 (d3) -0.0003 0.0009 -0.0000 0.0010 -0.0001 -0.0001 -0.0003 0.0002 41. C 3 (d4) -0.0006 0.0019 0.0034 -0.0004 0.0005 0.0001 -0.0006 -0.0002 42. C 3 (d1) 0.0004 -0.0012 -0.0011 -0.0043 0.0006 0.0009 -0.0032 0.0010 43. C 4 (S) 0.0125 -0.0246 0.0032 -0.0617 0.0234 -0.0144 -0.0108 0.0028 44. C 4 (S) -0.0188 0.0357 0.0094 0.1425 -0.0505 0.0353 0.0388 -0.0124 45. C 4 (S) -0.0317 0.0772 0.0239 0.1075 -0.0587 0.0173 0.0082 0.0017 46. C 4 (px) 0.0533 -0.1119 -0.0440 -0.2573 0.1158 -0.0799 -0.0947 0.0431 47. C 4 (py) -0.0232 0.0491 0.0462 0.1262 -0.0239 0.0266 0.0537 -0.0308 48. C 4 (pz) 0.0188 -0.0469 -0.0136 -0.0882 0.0313 -0.0142 -0.0137 0.0059 49. C 4 (px) 0.0296 -0.0719 -0.0184 -0.1095 0.0514 -0.0612 -0.0339 0.0135 50. C 4 (py) -0.0080 0.0242 0.0216 0.0598 0.0149 0.0154 0.0282 -0.0086 51. C 4 (pz) 0.0148 -0.0338 -0.0079 -0.0413 0.0181 0.0074 -0.0014 -0.0030 52. C 4 (d5) 0.0045 -0.0073 -0.0052 -0.0004 0.0001 -0.0127 0.0013 0.0005 53. C 4 (d2) -0.0041 0.0069 0.0047 0.0094 -0.0036 -0.0158 0.0037 -0.0017 54. C 4 (d3) 0.0012 -0.0018 -0.0001 -0.0016 0.0004 0.0062 -0.0009 -0.0003 55. C 4 (d4) -0.0059 0.0102 0.0081 -0.0011 -0.0152 0.0034 -0.0016 -0.0062 56. C 4 (d1) 0.0058 -0.0096 -0.0037 -0.0126 -0.0138 -0.0036 -0.0046 -0.0068 57. O 5 (S) -0.0035 0.0078 0.0061 0.0154 0.0040 -0.0023 0.0000 0.0012 58. O 5 (S) 0.0077 -0.0176 -0.0164 -0.0371 -0.0091 0.0037 -0.0039 -0.0035 59. O 5 (S) 0.0131 -0.0296 -0.0279 -0.0668 -0.0217 0.0191 -0.0107 -0.0094 60. O 5 (px) -0.0131 0.0304 0.0399 0.0565 0.0037 -0.0024 0.0248 0.0035 61. O 5 (py) 0.0031 -0.0091 -0.0297 0.0001 -0.0027 -0.0112 0.0145 -0.0013 62. O 5 (pz) -0.0046 0.0130 0.0605 0.0090 -0.0153 -0.0079 -0.0062 -0.0340 63. O 5 (px) -0.0118 0.0224 0.0289 0.0451 0.0030 -0.0049 0.0150 0.0009 64. O 5 (py) 0.0034 -0.0089 -0.0209 -0.0099 -0.0014 -0.0135 0.0041 0.0002 65. O 5 (pz) -0.0058 0.0135 0.0424 0.0143 -0.0148 -0.0034 -0.0020 -0.0242 66. O 5 (d5) 0.0005 -0.0013 -0.0003 -0.0033 -0.0001 -0.0012 -0.0009 -0.0006 67. O 5 (d2) -0.0001 0.0006 0.0010 0.0002 -0.0004 -0.0008 -0.0001 -0.0002 68. O 5 (d3) -0.0001 0.0002 -0.0017 0.0012 -0.0006 0.0011 0.0008 0.0005 69. O 5 (d4) -0.0010 0.0022 0.0010 0.0069 -0.0017 0.0006 0.0030 -0.0009 70. O 5 (d1) 0.0002 -0.0007 -0.0015 -0.0006 -0.0007 -0.0002 -0.0006 -0.0001 71. O 6 (S) -0.0002 0.0001 0.0005 0.0016 0.0001 -0.0002 0.0012 -0.0001 72. O 6 (S) 0.0003 -0.0008 0.0027 -0.0025 -0.0002 -0.0003 -0.0004 -0.0005 73. O 6 (S) -0.0004 0.0016 0.0098 -0.0053 -0.0028 0.0033 -0.0000 -0.0020 74. O 6 (px) -0.0033 0.0077 0.0188 0.0181 -0.0008 0.0008 0.0139 -0.0050 75. O 6 (py) 0.0014 -0.0053 0.0065 -0.0038 0.0010 0.0014 0.0084 0.0007 76. O 6 (pz) 0.0011 -0.0023 -0.0255 -0.0042 0.0043 0.0032 -0.0040 0.0152 77. O 6 (px) -0.0023 0.0052 0.0096 0.0125 -0.0008 0.0007 0.0089 -0.0022 78. O 6 (py) 0.0012 -0.0046 0.0010 -0.0039 0.0015 0.0008 0.0041 0.0011 79. O 6 (pz) 0.0010 -0.0021 -0.0176 -0.0036 0.0037 0.0024 -0.0023 0.0109 80. O 6 (d5) -0.0000 0.0000 0.0003 0.0001 0.0000 0.0001 0.0003 0.0000 81. O 6 (d2) -0.0000 0.0000 0.0007 0.0001 -0.0000 0.0000 0.0002 -0.0004 82. O 6 (d3) -0.0001 0.0001 0.0010 0.0002 -0.0000 -0.0000 0.0002 -0.0003 83. O 6 (d4) -0.0001 0.0002 0.0004 0.0002 0.0001 -0.0001 0.0000 0.0002 84. O 6 (d1) 0.0001 -0.0001 -0.0010 -0.0002 0.0000 -0.0000 -0.0006 0.0002 85. O 7 (S) 0.0002 -0.0007 -0.0001 -0.0034 0.0019 -0.0001 -0.0033 0.0013 86. O 7 (S) -0.0005 0.0008 -0.0060 0.0078 -0.0026 0.0011 0.0056 -0.0053 87. O 7 (S) -0.0001 0.0000 -0.0078 0.0148 -0.0139 -0.0060 0.0122 -0.0166 88. O 7 (px) 0.0044 -0.0097 -0.0306 -0.0274 0.0152 -0.0047 -0.0312 0.0222 89. O 7 (py) -0.0045 0.0151 0.0224 0.0229 -0.0168 0.0025 0.0149 0.0014 90. O 7 (pz) -0.0036 0.0050 0.0376 0.0174 -0.0088 0.0073 0.0164 -0.0196 91. O 7 (px) 0.0017 -0.0063 -0.0221 -0.0178 0.0168 0.0022 -0.0202 0.0195 92. O 7 (py) -0.0061 0.0151 0.0180 0.0234 -0.0170 0.0025 0.0123 -0.0007 93. O 7 (pz) -0.0028 0.0033 0.0249 0.0131 -0.0084 0.0079 0.0113 -0.0151 94. O 7 (d5) 0.0001 -0.0004 0.0001 0.0001 0.0002 0.0001 0.0003 -0.0005 95. O 7 (d2) -0.0000 0.0001 -0.0001 0.0003 -0.0003 0.0003 -0.0003 -0.0000 96. O 7 (d3) -0.0002 0.0003 0.0015 0.0005 -0.0003 0.0002 0.0006 -0.0003 97. O 7 (d4) 0.0000 0.0000 0.0002 -0.0004 -0.0001 -0.0004 -0.0003 -0.0003 98. O 7 (d1) 0.0000 -0.0002 -0.0009 0.0000 -0.0004 -0.0002 -0.0005 0.0002 99. O 8 (S) -0.0009 0.0022 -0.0008 -0.0010 -0.0043 -0.0008 -0.0065 0.0011 100. O 8 (S) 0.0019 -0.0046 0.0072 0.0036 0.0085 -0.0004 0.0148 -0.0024 101. O 8 (S) 0.0002 -0.0049 0.0091 0.0096 0.0174 0.0124 0.0223 -0.0006 102. O 8 (px) -0.0046 0.0161 -0.0046 -0.0127 -0.0192 -0.0005 -0.0491 0.0300 103. O 8 (py) 0.0085 -0.0273 -0.0061 -0.0113 0.0268 0.0005 0.0157 -0.0307 104. O 8 (pz) -0.0023 0.0089 -0.0121 0.0192 0.0020 -0.0108 0.0102 0.0159 105. O 8 (px) -0.0028 0.0106 -0.0029 -0.0068 -0.0149 -0.0003 -0.0316 0.0193 106. O 8 (py) 0.0041 -0.0156 -0.0012 -0.0065 0.0169 0.0007 0.0122 -0.0216 107. O 8 (pz) -0.0017 0.0063 -0.0074 0.0146 -0.0015 -0.0044 0.0076 0.0089 108. O 8 (d5) -0.0000 0.0001 -0.0001 0.0002 0.0003 -0.0004 0.0006 0.0004 109. O 8 (d2) -0.0000 0.0003 -0.0004 0.0004 0.0001 -0.0008 -0.0001 0.0009 110. O 8 (d3) 0.0001 -0.0002 -0.0007 -0.0001 0.0004 -0.0001 0.0001 0.0003 111. O 8 (d4) -0.0004 0.0013 0.0008 0.0008 -0.0015 -0.0000 -0.0008 0.0010 112. O 8 (d1) 0.0002 -0.0006 -0.0005 -0.0001 0.0011 0.0003 -0.0007 0.0002 113. C 9 (S) 2.0576 -0.0843 -0.1107 0.0018 -0.0008 0.0011 0.0082 -0.0024 114. C 9 (S) -0.0843 0.2963 0.1512 0.0007 -0.0009 -0.0020 -0.0257 0.0101 115. C 9 (S) -0.1107 0.1512 0.0943 -0.0025 -0.0007 -0.0137 -0.0104 -0.0006 116. C 9 (px) 0.0018 0.0007 -0.0025 0.3811 0.0110 -0.0076 0.1456 -0.0009 117. C 9 (py) -0.0008 -0.0009 -0.0007 0.0110 0.3969 0.0034 0.0069 0.1536 118. C 9 (pz) 0.0011 -0.0020 -0.0137 -0.0076 0.0034 0.3982 -0.0083 0.0006 119. C 9 (px) 0.0082 -0.0257 -0.0104 0.1456 0.0069 -0.0083 0.0638 -0.0039 120. C 9 (py) -0.0024 0.0101 -0.0006 -0.0009 0.1536 0.0006 -0.0039 0.0668 121. C 9 (pz) 0.0015 -0.0039 -0.0060 -0.0066 -0.0013 0.1653 -0.0059 0.0007 122. C 9 (d5) 0.0008 -0.0006 0.0006 -0.0044 0.0007 -0.0159 -0.0011 0.0003 123. C 9 (d2) -0.0008 0.0002 0.0004 0.0099 0.0005 -0.0021 0.0042 -0.0001 124. C 9 (d3) 0.0004 -0.0002 0.0003 0.0014 0.0118 -0.0001 0.0005 0.0042 125. C 9 (d4) -0.0015 0.0014 0.0011 0.0093 -0.0116 -0.0013 0.0032 -0.0045 126. C 9 (d1) 0.0014 -0.0010 0.0003 -0.0141 -0.0022 0.0009 -0.0050 -0.0010 127. H10 (S) -0.0718 0.1404 0.0847 -0.0296 0.0022 -0.3454 -0.0176 0.0064 128. H10 (S) -0.0027 0.0127 0.0105 -0.0200 0.0034 -0.1307 -0.0041 0.0015 129. H10 (px) -0.0006 0.0013 0.0005 0.0104 0.0013 -0.0040 0.0039 0.0005 130. H10 (py) -0.0001 -0.0001 -0.0002 0.0014 0.0132 0.0008 0.0005 0.0052 131. H10 (pz) -0.0123 0.0177 0.0096 -0.0039 0.0008 -0.0142 -0.0027 0.0009 132. H11 (S) -0.0715 0.1391 0.0696 -0.2484 -0.2066 0.1335 -0.1099 -0.0727 133. H11 (S) -0.0027 0.0123 0.0048 -0.0976 -0.0736 0.0510 -0.0353 -0.0294 134. H11 (px) -0.0086 0.0125 0.0065 -0.0037 -0.0109 0.0070 -0.0024 -0.0040 135. H11 (py) -0.0078 0.0109 0.0053 -0.0112 0.0030 0.0069 -0.0055 0.0019 136. H11 (pz) 0.0048 -0.0066 -0.0038 0.0062 0.0059 0.0098 0.0026 0.0021 137. H12 (S) -0.0721 0.1389 0.0672 -0.0324 0.3235 0.1263 -0.0244 0.1304 138. H12 (S) -0.0038 0.0133 0.0038 -0.0167 0.1281 0.0511 -0.0067 0.0486 139. H12 (px) -0.0009 0.0016 0.0007 0.0108 0.0040 0.0003 0.0040 0.0015 140. H12 (py) 0.0117 -0.0166 -0.0084 0.0040 -0.0110 -0.0090 0.0030 -0.0049 141. H12 (pz) 0.0045 -0.0063 -0.0037 0.0004 -0.0082 0.0102 0.0005 -0.0034 142. C13 (S) 0.0002 -0.0002 -0.0051 -0.0003 0.0000 0.0003 -0.0020 0.0011 143. C13 (S) -0.0002 -0.0010 0.0142 0.0025 -0.0003 -0.0003 0.0064 -0.0037 144. C13 (S) -0.0051 0.0142 0.0258 0.0011 0.0015 -0.0045 0.0047 -0.0045 145. C13 (px) 0.0003 -0.0025 -0.0011 -0.0020 -0.0011 0.0016 0.0019 0.0005 146. C13 (py) -0.0000 0.0003 -0.0015 -0.0011 0.0017 -0.0010 -0.0040 -0.0008 147. C13 (pz) 0.0003 -0.0003 -0.0045 -0.0016 0.0010 -0.0016 -0.0027 0.0006 148. C13 (px) 0.0020 -0.0064 -0.0047 0.0019 -0.0040 0.0027 0.0020 -0.0011 149. C13 (py) -0.0011 0.0037 0.0045 0.0005 -0.0008 -0.0006 -0.0011 -0.0028 150. C13 (pz) -0.0004 0.0023 0.0011 0.0001 0.0003 -0.0022 -0.0004 0.0003 151. C13 (d5) -0.0001 0.0000 0.0009 0.0005 -0.0001 0.0002 0.0006 -0.0002 152. C13 (d2) 0.0001 -0.0003 -0.0011 -0.0004 0.0001 -0.0001 -0.0004 0.0002 153. C13 (d3) 0.0000 -0.0000 0.0001 -0.0001 0.0001 -0.0000 -0.0001 0.0000 154. C13 (d4) -0.0001 0.0004 0.0006 -0.0000 0.0000 -0.0000 -0.0004 0.0002 155. C13 (d1) -0.0000 -0.0001 0.0003 -0.0000 0.0001 0.0002 -0.0002 0.0002 156. H14 (S) -0.0005 0.0001 0.0128 0.0038 -0.0011 0.0020 0.0069 -0.0026 157. H14 (S) -0.0005 0.0014 0.0055 0.0024 0.0000 0.0003 0.0026 -0.0002 158. H14 (px) 0.0000 -0.0000 0.0000 -0.0001 -0.0001 0.0000 0.0001 -0.0001 159. H14 (py) -0.0000 0.0000 0.0001 0.0002 0.0001 -0.0001 -0.0001 -0.0000 160. H14 (pz) -0.0000 -0.0000 0.0009 0.0001 -0.0000 0.0000 0.0004 -0.0002 161. H15 (S) 0.0001 -0.0017 0.0030 -0.0020 0.0010 -0.0006 -0.0003 -0.0004 162. H15 (S) -0.0001 0.0002 -0.0018 -0.0016 0.0021 -0.0003 -0.0020 0.0028 163. H15 (px) -0.0000 -0.0000 -0.0006 -0.0002 -0.0000 0.0001 -0.0003 0.0002 164. H15 (py) -0.0000 0.0002 -0.0003 0.0003 0.0000 0.0000 -0.0001 0.0001 165. H15 (pz) 0.0000 -0.0000 -0.0005 -0.0001 -0.0000 -0.0000 -0.0002 0.0001 166. H16 (S) 0.0002 -0.0015 0.0051 0.0005 -0.0014 0.0000 0.0058 -0.0015 167. H16 (S) 0.0006 -0.0018 -0.0023 -0.0039 0.0004 0.0006 0.0000 -0.0005 168. H16 (px) 0.0000 0.0000 0.0000 -0.0001 -0.0002 -0.0000 0.0000 -0.0000 169. H16 (py) -0.0000 -0.0001 0.0007 -0.0001 0.0000 0.0000 0.0004 -0.0001 170. H16 (pz) -0.0000 -0.0000 -0.0006 -0.0000 0.0001 -0.0001 -0.0003 0.0001 171. H17 (S) 0.0096 -0.0313 -0.0146 -0.0264 0.0099 -0.0386 0.0003 0.0040 172. H17 (S) 0.0048 -0.0130 -0.0083 -0.0273 0.0050 -0.0487 -0.0047 0.0030 173. H17 (px) 0.0003 -0.0009 -0.0006 -0.0065 0.0027 -0.0013 -0.0027 0.0012 174. H17 (py) -0.0005 0.0010 0.0010 0.0041 -0.0021 0.0009 0.0017 -0.0014 175. H17 (pz) 0.0004 -0.0001 0.0001 -0.0014 0.0006 -0.0025 -0.0004 -0.0000 176. H18 (S) -0.0011 -0.0001 0.0212 0.0052 -0.0020 0.0041 0.0127 -0.0005 177. H18 (S) -0.0006 0.0000 0.0036 0.0010 -0.0003 -0.0025 0.0033 0.0011 178. H18 (px) -0.0000 0.0005 0.0007 0.0000 0.0002 0.0001 0.0001 -0.0001 179. H18 (py) 0.0001 -0.0004 -0.0003 0.0000 -0.0000 -0.0002 0.0003 -0.0002 180. H18 (pz) 0.0003 -0.0002 -0.0016 -0.0007 0.0005 -0.0004 -0.0010 0.0002 AO 121 122 123 124 125 126 127 128 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0025 0.0009 0.0013 0.0000 0.0011 0.0017 0.0046 0.0046 2. C 1 (S) 0.0035 -0.0026 -0.0030 0.0009 -0.0032 -0.0038 -0.0122 -0.0129 3. C 1 (S) 0.0054 -0.0026 -0.0029 0.0018 -0.0057 -0.0029 -0.0320 -0.0133 4. C 1 (px) 0.0099 0.0017 0.0005 -0.0011 0.0017 0.0015 0.0075 0.0084 5. C 1 (py) 0.0077 -0.0058 -0.0055 0.0024 -0.0064 -0.0078 -0.0276 -0.0167 6. C 1 (pz) -0.0111 -0.0001 -0.0010 -0.0007 -0.0026 -0.0020 0.0066 -0.0065 7. C 1 (px) 0.0130 -0.0005 -0.0001 -0.0002 0.0003 -0.0001 -0.0157 -0.0038 8. C 1 (py) 0.0024 -0.0014 -0.0010 0.0013 -0.0027 -0.0009 -0.0197 -0.0041 9. C 1 (pz) -0.0075 0.0001 -0.0002 -0.0001 -0.0011 -0.0005 0.0035 -0.0037 10. C 1 (d5) -0.0002 0.0003 0.0002 -0.0000 -0.0002 0.0001 0.0020 0.0024 11. C 1 (d2) 0.0005 0.0001 -0.0000 0.0001 -0.0000 0.0001 0.0013 0.0029 12. C 1 (d3) 0.0011 0.0003 0.0003 -0.0002 -0.0000 -0.0000 0.0012 0.0023 13. C 1 (d4) -0.0020 0.0001 0.0004 0.0001 -0.0003 0.0004 -0.0008 0.0021 14. C 1 (d1) -0.0007 0.0004 -0.0001 0.0001 -0.0001 0.0007 0.0024 0.0005 15. C 2 (S) -0.0012 -0.0001 -0.0001 0.0002 -0.0002 -0.0003 0.0008 0.0001 16. C 2 (S) 0.0039 -0.0001 0.0003 -0.0004 0.0008 0.0005 -0.0030 -0.0005 17. C 2 (S) -0.0002 -0.0004 -0.0001 -0.0011 0.0011 0.0010 -0.0048 0.0044 18. C 2 (px) -0.0041 -0.0002 -0.0002 0.0004 -0.0010 -0.0010 0.0016 0.0012 19. C 2 (py) -0.0056 -0.0009 -0.0008 -0.0003 -0.0011 -0.0003 -0.0055 0.0017 20. C 2 (pz) 0.0030 -0.0011 -0.0004 0.0005 0.0003 -0.0009 -0.0061 -0.0058 21. C 2 (px) 0.0007 -0.0007 -0.0008 0.0001 -0.0005 -0.0003 -0.0144 -0.0045 22. C 2 (py) -0.0022 0.0002 0.0004 -0.0008 -0.0002 0.0005 0.0012 0.0046 23. C 2 (pz) 0.0041 -0.0003 0.0002 0.0004 -0.0000 -0.0005 -0.0027 -0.0016 24. C 2 (d5) -0.0006 0.0000 0.0001 -0.0001 0.0000 -0.0000 0.0003 -0.0004 25. C 2 (d2) -0.0001 0.0001 0.0001 -0.0000 0.0000 0.0001 0.0003 -0.0003 26. C 2 (d3) -0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0004 -0.0005 27. C 2 (d4) 0.0006 0.0001 0.0001 -0.0001 0.0002 0.0002 0.0005 0.0005 28. C 2 (d1) 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0001 -0.0002 0.0002 29. C 3 (S) 0.0038 0.0001 0.0000 -0.0003 0.0000 0.0003 0.0002 0.0022 30. C 3 (S) -0.0048 -0.0002 0.0001 0.0008 0.0001 -0.0008 0.0009 -0.0037 31. C 3 (S) -0.0005 -0.0008 -0.0003 0.0003 -0.0012 -0.0014 -0.0081 -0.0060 32. C 3 (px) -0.0055 -0.0005 -0.0008 -0.0012 0.0001 0.0012 -0.0070 0.0020 33. C 3 (py) -0.0035 0.0003 0.0004 0.0002 0.0008 -0.0003 0.0041 -0.0059 34. C 3 (pz) 0.0014 -0.0006 -0.0008 0.0004 -0.0004 -0.0003 -0.0025 -0.0041 35. C 3 (px) -0.0000 -0.0001 -0.0002 0.0006 0.0002 -0.0005 0.0043 0.0023 36. C 3 (py) -0.0019 0.0001 0.0003 -0.0006 0.0002 -0.0001 0.0025 0.0032 37. C 3 (pz) 0.0007 -0.0007 -0.0009 0.0005 -0.0003 -0.0004 -0.0026 -0.0056 38. C 3 (d5) -0.0006 -0.0001 0.0001 -0.0000 0.0001 -0.0001 -0.0001 -0.0004 39. C 3 (d2) 0.0016 0.0001 0.0002 -0.0002 -0.0001 -0.0001 -0.0006 0.0037 40. C 3 (d3) 0.0004 0.0001 0.0001 0.0000 -0.0000 -0.0000 0.0006 0.0003 41. C 3 (d4) 0.0006 0.0002 -0.0000 0.0002 -0.0002 -0.0000 0.0015 0.0000 42. C 3 (d1) 0.0020 -0.0001 -0.0003 0.0003 0.0005 0.0005 -0.0012 0.0000 43. C 4 (S) -0.0099 0.0024 -0.0043 0.0013 -0.0049 0.0053 0.0049 0.0042 44. C 4 (S) 0.0218 -0.0040 0.0077 -0.0022 0.0083 -0.0094 -0.0248 -0.0118 45. C 4 (S) 0.0200 -0.0039 0.0033 -0.0022 0.0064 -0.0089 0.0064 -0.0161 46. C 4 (px) -0.0235 0.0054 -0.0066 0.0045 -0.0063 0.0095 0.0400 0.0322 47. C 4 (py) 0.0068 0.0003 0.0066 0.0004 0.0106 0.0039 -0.0055 -0.0032 48. C 4 (pz) -0.0080 0.0111 0.0114 -0.0050 -0.0016 0.0059 0.0278 0.0532 49. C 4 (px) -0.0189 0.0035 -0.0024 0.0020 -0.0031 0.0037 0.0292 0.0220 50. C 4 (py) -0.0002 -0.0001 0.0030 0.0009 0.0028 0.0011 -0.0042 -0.0032 51. C 4 (pz) -0.0010 0.0039 0.0043 -0.0015 -0.0011 0.0032 -0.0065 0.0159 52. C 4 (d5) -0.0047 0.0010 0.0006 -0.0003 -0.0000 0.0002 0.0092 0.0077 53. C 4 (d2) -0.0077 0.0008 0.0007 -0.0003 0.0001 -0.0004 0.0167 0.0051 54. C 4 (d3) 0.0025 -0.0003 -0.0002 0.0001 -0.0005 -0.0002 -0.0063 -0.0030 55. C 4 (d4) 0.0025 0.0001 0.0000 -0.0002 0.0008 0.0005 0.0023 -0.0003 56. C 4 (d1) -0.0016 0.0001 -0.0003 -0.0002 0.0006 0.0009 -0.0009 0.0001 57. O 5 (S) 0.0030 0.0006 0.0006 -0.0001 -0.0011 -0.0004 0.0057 -0.0003 58. O 5 (S) -0.0040 -0.0012 -0.0015 -0.0001 0.0017 0.0016 -0.0110 0.0013 59. O 5 (S) 0.0009 -0.0012 -0.0018 -0.0011 0.0008 0.0027 -0.0262 0.0020 60. O 5 (px) -0.0033 0.0027 0.0019 0.0002 -0.0044 -0.0032 0.0192 -0.0016 61. O 5 (py) -0.0265 0.0013 0.0021 -0.0049 -0.0060 -0.0033 0.0043 0.0024 62. O 5 (pz) -0.0133 -0.0015 -0.0009 0.0031 0.0025 0.0009 0.0016 -0.0431 63. O 5 (px) -0.0012 0.0011 0.0011 0.0007 -0.0014 -0.0023 0.0139 -0.0032 64. O 5 (py) -0.0194 0.0007 0.0007 -0.0030 -0.0042 -0.0023 0.0063 0.0013 65. O 5 (pz) -0.0091 -0.0014 -0.0008 0.0020 0.0016 0.0000 0.0003 -0.0318 66. O 5 (d5) -0.0010 0.0002 0.0001 -0.0001 -0.0001 0.0001 0.0010 0.0006 67. O 5 (d2) -0.0005 -0.0000 -0.0002 0.0001 -0.0002 -0.0001 0.0005 -0.0008 68. O 5 (d3) 0.0004 -0.0001 -0.0001 -0.0001 -0.0002 -0.0001 -0.0009 0.0004 69. O 5 (d4) -0.0006 -0.0000 0.0003 -0.0001 0.0001 -0.0002 -0.0001 -0.0005 70. O 5 (d1) -0.0001 -0.0002 -0.0000 -0.0000 0.0002 -0.0001 -0.0005 -0.0003 71. O 6 (S) -0.0000 0.0000 0.0001 -0.0000 -0.0001 -0.0002 0.0002 0.0004 72. O 6 (S) 0.0013 -0.0000 -0.0001 0.0000 0.0002 0.0003 0.0000 0.0000 73. O 6 (S) 0.0047 0.0002 -0.0001 0.0001 0.0001 0.0007 -0.0009 -0.0008 74. O 6 (px) 0.0078 0.0013 0.0012 -0.0004 -0.0024 -0.0016 0.0056 0.0069 75. O 6 (py) 0.0067 -0.0007 -0.0005 -0.0000 0.0010 0.0009 -0.0040 0.0067 76. O 6 (pz) 0.0083 0.0011 0.0006 -0.0005 0.0003 0.0008 0.0001 0.0156 77. O 6 (px) 0.0041 0.0009 0.0009 -0.0005 -0.0017 -0.0011 0.0037 0.0046 78. O 6 (py) 0.0039 -0.0006 -0.0005 0.0001 0.0008 0.0007 -0.0032 0.0044 79. O 6 (pz) 0.0064 0.0010 0.0007 -0.0005 0.0002 0.0007 0.0007 0.0127 80. O 6 (d5) 0.0004 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0003 81. O 6 (d2) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0001 82. O 6 (d3) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0003 83. O 6 (d4) -0.0000 -0.0000 -0.0000 0.0000 0.0001 0.0000 0.0001 -0.0002 84. O 6 (d1) -0.0005 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0003 85. O 7 (S) -0.0002 -0.0000 -0.0002 0.0000 0.0003 0.0002 -0.0001 -0.0009 86. O 7 (S) -0.0033 -0.0002 0.0003 0.0000 -0.0005 -0.0004 -0.0008 0.0009 87. O 7 (S) -0.0114 -0.0003 0.0005 0.0002 -0.0006 -0.0004 0.0042 0.0014 88. O 7 (px) -0.0017 -0.0008 -0.0014 0.0008 -0.0015 -0.0010 -0.0016 -0.0083 89. O 7 (py) 0.0068 0.0026 0.0026 -0.0016 0.0032 0.0036 0.0081 0.0012 90. O 7 (pz) 0.0131 -0.0004 -0.0000 0.0003 0.0008 -0.0004 -0.0068 0.0103 91. O 7 (px) 0.0019 -0.0006 -0.0010 0.0004 -0.0014 -0.0010 -0.0054 -0.0062 92. O 7 (py) 0.0049 0.0018 0.0020 -0.0012 0.0027 0.0025 0.0066 -0.0002 93. O 7 (pz) 0.0106 -0.0004 -0.0001 0.0002 0.0007 -0.0003 -0.0074 0.0070 94. O 7 (d5) -0.0001 -0.0001 -0.0000 0.0000 -0.0001 -0.0001 -0.0003 0.0001 95. O 7 (d2) 0.0002 -0.0000 0.0000 0.0000 0.0001 0.0000 -0.0002 -0.0001 96. O 7 (d3) 0.0005 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0001 0.0002 97. O 7 (d4) -0.0003 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0004 0.0002 98. O 7 (d1) -0.0003 0.0000 0.0001 -0.0000 0.0001 0.0001 0.0001 0.0001 99. O 8 (S) -0.0003 0.0001 -0.0007 -0.0003 -0.0003 -0.0000 0.0016 -0.0023 100. O 8 (S) 0.0020 0.0004 0.0013 0.0002 0.0006 0.0004 -0.0014 0.0051 101. O 8 (S) 0.0093 -0.0001 0.0014 0.0005 0.0006 0.0003 -0.0126 0.0042 102. O 8 (px) 0.0137 0.0022 0.0000 -0.0019 0.0036 0.0021 0.0089 -0.0059 103. O 8 (py) -0.0182 -0.0008 0.0013 0.0026 -0.0030 0.0012 -0.0050 0.0136 104. O 8 (pz) -0.0231 -0.0000 -0.0002 -0.0004 0.0002 0.0010 0.0093 -0.0207 105. O 8 (px) 0.0097 0.0012 -0.0003 -0.0013 0.0022 0.0009 0.0050 -0.0049 106. O 8 (py) -0.0115 -0.0003 0.0010 0.0017 -0.0017 0.0011 -0.0021 0.0103 107. O 8 (pz) -0.0136 -0.0002 -0.0002 -0.0002 0.0004 0.0008 0.0037 -0.0146 108. O 8 (d5) -0.0003 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0002 -0.0002 109. O 8 (d2) -0.0008 0.0001 0.0000 -0.0000 0.0000 0.0001 0.0008 -0.0005 110. O 8 (d3) -0.0007 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 -0.0001 -0.0006 111. O 8 (d4) 0.0007 0.0002 0.0001 -0.0001 0.0003 0.0002 0.0007 -0.0001 112. O 8 (d1) 0.0000 -0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0004 0.0000 113. C 9 (S) 0.0015 0.0008 -0.0008 0.0004 -0.0015 0.0014 -0.0718 -0.0027 114. C 9 (S) -0.0039 -0.0006 0.0002 -0.0002 0.0014 -0.0010 0.1404 0.0127 115. C 9 (S) -0.0060 0.0006 0.0004 0.0003 0.0011 0.0003 0.0847 0.0105 116. C 9 (px) -0.0066 -0.0044 0.0099 0.0014 0.0093 -0.0141 -0.0296 -0.0200 117. C 9 (py) -0.0013 0.0007 0.0005 0.0118 -0.0116 -0.0022 0.0022 0.0034 118. C 9 (pz) 0.1653 -0.0159 -0.0021 -0.0001 -0.0013 0.0009 -0.3454 -0.1307 119. C 9 (px) -0.0059 -0.0011 0.0042 0.0005 0.0032 -0.0050 -0.0176 -0.0041 120. C 9 (py) 0.0007 0.0003 -0.0001 0.0042 -0.0045 -0.0010 0.0064 0.0015 121. C 9 (pz) 0.0715 -0.0065 -0.0010 -0.0001 -0.0003 0.0005 -0.1444 -0.0530 122. C 9 (d5) -0.0065 0.0010 0.0003 -0.0001 -0.0000 0.0003 0.0146 0.0066 123. C 9 (d2) -0.0010 0.0003 0.0008 -0.0002 0.0004 -0.0003 0.0020 0.0018 124. C 9 (d3) -0.0001 -0.0001 -0.0002 0.0005 -0.0003 -0.0001 -0.0003 -0.0006 125. C 9 (d4) -0.0003 -0.0000 0.0004 -0.0003 0.0009 -0.0002 0.0009 0.0001 126. C 9 (d1) 0.0005 0.0003 -0.0003 -0.0001 -0.0002 0.0008 0.0004 0.0008 127. H10 (S) -0.1444 0.0146 0.0020 -0.0003 0.0009 0.0004 0.3708 0.1251 128. H10 (S) -0.0530 0.0066 0.0018 -0.0006 0.0001 0.0008 0.1251 0.0540 129. H10 (px) -0.0017 0.0001 0.0003 0.0001 0.0003 -0.0004 0.0032 0.0010 130. H10 (py) 0.0002 -0.0000 0.0000 0.0004 -0.0004 -0.0001 -0.0007 -0.0003 131. H10 (pz) -0.0061 0.0006 -0.0000 0.0000 -0.0000 0.0000 0.0211 0.0057 132. H11 (S) 0.0572 -0.0033 -0.0073 -0.0068 0.0005 0.0101 -0.0302 -0.0268 133. H11 (S) 0.0204 -0.0012 -0.0029 -0.0024 -0.0002 0.0043 -0.0305 -0.0109 134. H11 (px) 0.0027 -0.0003 -0.0001 -0.0003 0.0003 0.0002 0.0001 -0.0017 135. H11 (py) 0.0029 -0.0002 -0.0003 0.0000 -0.0003 0.0003 0.0003 -0.0010 136. H11 (pz) 0.0041 -0.0005 0.0001 0.0002 -0.0001 -0.0002 -0.0123 -0.0041 137. H12 (S) 0.0487 -0.0047 -0.0017 0.0095 -0.0107 -0.0011 -0.0367 -0.0319 138. H12 (S) 0.0186 -0.0024 -0.0014 0.0039 -0.0052 -0.0009 -0.0365 -0.0169 139. H12 (px) -0.0001 -0.0002 0.0003 0.0001 0.0001 -0.0004 -0.0006 -0.0008 140. H12 (py) -0.0035 0.0003 0.0001 -0.0003 0.0004 -0.0001 -0.0008 0.0018 141. H12 (pz) 0.0043 -0.0004 -0.0001 -0.0002 0.0002 0.0001 -0.0121 -0.0039 142. C13 (S) -0.0004 -0.0001 -0.0001 -0.0000 -0.0001 -0.0000 -0.0005 -0.0005 143. C13 (S) 0.0023 0.0000 0.0003 0.0000 0.0004 -0.0001 0.0001 0.0014 144. C13 (S) 0.0011 0.0009 0.0011 -0.0001 0.0006 0.0003 0.0128 0.0055 145. C13 (px) -0.0001 -0.0005 -0.0004 -0.0001 0.0000 0.0000 -0.0038 -0.0024 146. C13 (py) -0.0003 0.0001 0.0001 0.0001 -0.0000 -0.0001 0.0011 -0.0000 147. C13 (pz) -0.0022 0.0002 0.0001 0.0000 -0.0000 0.0002 0.0020 0.0003 148. C13 (px) 0.0004 -0.0006 -0.0004 -0.0001 0.0004 0.0002 -0.0069 -0.0026 149. C13 (py) -0.0003 0.0002 0.0002 0.0000 -0.0002 -0.0002 0.0026 0.0002 150. C13 (pz) -0.0016 0.0002 0.0001 0.0001 0.0003 0.0002 0.0033 -0.0001 151. C13 (d5) 0.0002 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0003 -0.0002 152. C13 (d2) -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0001 153. C13 (d3) -0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 154. C13 (d4) 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0003 -0.0000 155. C13 (d1) 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0002 156. H14 (S) 0.0033 -0.0003 0.0000 0.0000 0.0003 -0.0002 -0.0023 -0.0004 157. H14 (S) -0.0001 -0.0002 -0.0001 0.0001 -0.0000 -0.0002 -0.0004 -0.0029 158. H14 (px) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 0.0000 159. H14 (py) -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0001 -0.0001 160. H14 (pz) 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 161. H15 (S) 0.0002 -0.0002 -0.0000 0.0000 0.0002 -0.0001 -0.0004 -0.0009 162. H15 (S) 0.0006 0.0002 0.0000 -0.0000 -0.0003 -0.0002 0.0010 0.0005 163. H15 (px) -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 -0.0002 164. H15 (py) 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0001 0.0001 165. H15 (pz) -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 166. H16 (S) 0.0001 -0.0000 0.0001 -0.0002 0.0000 0.0001 -0.0005 0.0012 167. H16 (S) -0.0006 -0.0002 -0.0002 -0.0001 -0.0005 -0.0002 -0.0013 0.0005 168. H16 (px) -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0001 169. H16 (py) 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0001 170. H16 (pz) -0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0001 0.0000 171. H17 (S) -0.0117 0.0095 0.0132 -0.0052 0.0025 0.0013 0.0484 0.0602 172. H17 (S) -0.0181 0.0053 0.0042 -0.0019 0.0003 0.0017 0.0492 0.0379 173. H17 (px) -0.0005 0.0001 -0.0003 0.0001 -0.0002 0.0002 0.0012 0.0004 174. H17 (py) 0.0002 -0.0000 0.0001 -0.0000 0.0003 0.0001 -0.0006 -0.0004 175. H17 (pz) -0.0014 -0.0002 -0.0008 0.0003 -0.0003 0.0002 0.0010 -0.0012 176. H18 (S) 0.0027 -0.0008 -0.0001 0.0001 0.0006 -0.0003 -0.0046 -0.0056 177. H18 (S) -0.0025 -0.0000 0.0002 -0.0001 0.0002 -0.0001 0.0024 -0.0017 178. H18 (px) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0001 -0.0001 179. H18 (py) -0.0003 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0000 180. H18 (pz) -0.0004 0.0001 0.0000 -0.0000 -0.0001 0.0000 0.0004 0.0003 AO 129 130 131 132 133 134 135 136 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0004 -0.0001 0.0004 0.0028 0.0040 0.0006 0.0000 -0.0001 2. C 1 (S) -0.0009 0.0007 -0.0007 -0.0068 -0.0125 -0.0015 0.0006 0.0007 3. C 1 (S) -0.0013 0.0022 -0.0016 -0.0214 -0.0040 -0.0023 0.0010 0.0015 4. C 1 (px) 0.0003 -0.0008 0.0006 0.0091 0.0096 0.0012 0.0001 -0.0009 5. C 1 (py) -0.0018 0.0015 -0.0007 -0.0146 -0.0033 -0.0017 0.0012 0.0005 6. C 1 (pz) -0.0011 0.0012 0.0002 -0.0043 0.0115 0.0000 -0.0000 -0.0005 7. C 1 (px) 0.0003 0.0004 -0.0005 0.0024 -0.0049 -0.0002 0.0009 0.0008 8. C 1 (py) -0.0006 0.0008 -0.0011 -0.0117 0.0008 -0.0010 -0.0001 0.0008 9. C 1 (pz) -0.0002 0.0008 0.0001 -0.0077 0.0034 -0.0001 -0.0003 0.0000 10. C 1 (d5) -0.0001 0.0001 0.0000 -0.0003 -0.0018 -0.0003 0.0002 -0.0000 11. C 1 (d2) -0.0000 -0.0001 0.0001 0.0001 -0.0017 -0.0002 0.0001 -0.0000 12. C 1 (d3) -0.0001 -0.0000 -0.0001 0.0019 -0.0017 -0.0002 0.0003 -0.0001 13. C 1 (d4) 0.0001 -0.0001 -0.0000 -0.0024 0.0050 0.0003 -0.0005 -0.0001 14. C 1 (d1) -0.0003 0.0002 -0.0001 0.0023 0.0012 -0.0002 0.0002 -0.0001 15. C 2 (S) -0.0000 0.0002 0.0001 -0.0023 -0.0004 0.0001 -0.0001 0.0001 16. C 2 (S) 0.0002 -0.0003 -0.0002 0.0026 -0.0005 -0.0001 0.0000 0.0000 17. C 2 (S) -0.0002 -0.0004 -0.0004 0.0130 0.0112 -0.0009 0.0004 -0.0004 18. C 2 (px) -0.0001 0.0002 0.0001 -0.0035 0.0023 0.0002 -0.0002 -0.0001 19. C 2 (py) -0.0002 0.0001 0.0001 0.0033 0.0114 -0.0002 0.0003 -0.0003 20. C 2 (pz) 0.0001 0.0001 -0.0001 -0.0025 0.0032 0.0004 -0.0002 0.0002 21. C 2 (px) 0.0000 0.0001 -0.0011 -0.0048 0.0033 -0.0004 -0.0006 0.0005 22. C 2 (py) -0.0002 0.0002 0.0002 0.0075 0.0095 -0.0002 0.0006 -0.0005 23. C 2 (pz) 0.0002 0.0001 0.0001 -0.0034 -0.0030 0.0004 0.0000 0.0002 24. C 2 (d5) 0.0000 0.0000 -0.0000 -0.0003 0.0005 0.0000 -0.0000 0.0000 25. C 2 (d2) 0.0000 -0.0000 -0.0000 -0.0001 0.0001 0.0000 -0.0000 -0.0000 26. C 2 (d3) -0.0000 0.0000 -0.0000 -0.0002 -0.0003 -0.0000 0.0000 0.0000 27. C 2 (d4) 0.0000 -0.0000 -0.0000 -0.0001 0.0007 0.0001 -0.0001 -0.0000 28. C 2 (d1) -0.0000 -0.0000 -0.0000 0.0009 -0.0001 -0.0000 0.0000 -0.0000 29. C 3 (S) 0.0001 0.0003 -0.0002 0.0036 0.0019 0.0000 -0.0000 -0.0001 30. C 3 (S) 0.0005 -0.0002 0.0004 -0.0143 -0.0094 0.0000 -0.0005 0.0005 31. C 3 (S) 0.0007 -0.0002 0.0003 -0.0117 -0.0079 0.0005 -0.0004 0.0007 32. C 3 (px) -0.0011 -0.0001 -0.0007 0.0255 0.0200 -0.0008 0.0013 -0.0007 33. C 3 (py) 0.0001 -0.0001 0.0000 -0.0065 -0.0054 0.0001 -0.0003 0.0002 34. C 3 (pz) -0.0004 0.0000 0.0001 -0.0001 -0.0007 0.0002 -0.0000 -0.0000 35. C 3 (px) 0.0000 0.0002 0.0001 -0.0074 -0.0056 -0.0003 -0.0002 0.0000 36. C 3 (py) -0.0001 0.0001 -0.0000 0.0005 0.0024 -0.0005 0.0002 -0.0002 37. C 3 (pz) -0.0002 -0.0001 0.0001 0.0008 -0.0020 0.0003 -0.0000 0.0001 38. C 3 (d5) 0.0000 0.0000 -0.0000 -0.0004 0.0001 -0.0001 -0.0000 -0.0000 39. C 3 (d2) 0.0002 0.0000 0.0000 -0.0012 0.0011 -0.0001 0.0000 -0.0000 40. C 3 (d3) 0.0000 0.0000 0.0000 -0.0006 -0.0009 0.0001 -0.0000 0.0000 41. C 3 (d4) -0.0001 0.0000 0.0001 -0.0004 -0.0016 0.0002 -0.0000 0.0000 42. C 3 (d1) -0.0001 0.0000 -0.0001 0.0033 0.0022 -0.0000 0.0000 -0.0000 43. C 4 (S) -0.0009 0.0002 0.0001 0.0109 0.0123 -0.0011 0.0005 -0.0000 44. C 4 (S) 0.0031 -0.0008 -0.0013 -0.0375 -0.0267 0.0019 -0.0020 0.0011 45. C 4 (S) 0.0025 -0.0010 0.0020 -0.0015 -0.0329 0.0028 0.0011 -0.0000 46. C 4 (px) -0.0068 0.0033 -0.0011 0.0298 0.0310 -0.0069 0.0027 -0.0020 47. C 4 (py) 0.0039 -0.0008 0.0002 -0.0221 -0.0015 0.0032 -0.0029 0.0010 48. C 4 (pz) -0.0019 0.0002 -0.0018 0.0049 0.0089 -0.0022 0.0010 -0.0017 49. C 4 (px) -0.0029 0.0014 -0.0010 -0.0099 0.0066 -0.0045 -0.0001 -0.0011 50. C 4 (py) 0.0017 0.0004 0.0002 -0.0234 -0.0048 0.0010 -0.0012 0.0008 51. C 4 (pz) -0.0012 0.0002 -0.0019 0.0015 0.0103 -0.0010 -0.0001 -0.0002 52. C 4 (d5) 0.0002 -0.0001 0.0001 -0.0079 -0.0019 -0.0006 -0.0004 -0.0002 53. C 4 (d2) 0.0004 -0.0002 0.0008 -0.0069 -0.0046 -0.0000 -0.0003 -0.0004 54. C 4 (d3) -0.0002 -0.0000 -0.0003 0.0010 -0.0007 -0.0000 0.0001 0.0002 55. C 4 (d4) -0.0001 -0.0005 0.0004 0.0144 0.0036 0.0010 0.0002 -0.0004 56. C 4 (d1) -0.0004 -0.0005 -0.0004 0.0103 0.0055 0.0001 -0.0002 -0.0002 57. O 5 (S) 0.0001 0.0001 0.0002 -0.0120 -0.0089 0.0000 -0.0004 0.0001 58. O 5 (S) -0.0008 -0.0001 -0.0004 0.0271 0.0201 0.0003 0.0006 -0.0002 59. O 5 (S) -0.0016 -0.0006 -0.0012 0.0520 0.0341 0.0008 0.0013 -0.0004 60. O 5 (px) 0.0010 -0.0002 0.0012 -0.0430 -0.0379 0.0007 -0.0011 0.0008 61. O 5 (py) -0.0001 -0.0004 0.0000 -0.0116 -0.0056 -0.0015 0.0013 -0.0004 62. O 5 (pz) -0.0027 -0.0003 -0.0009 0.0068 -0.0120 0.0014 -0.0011 0.0004 63. O 5 (px) 0.0008 0.0000 0.0008 -0.0310 -0.0268 0.0004 -0.0009 0.0005 64. O 5 (py) -0.0004 -0.0002 0.0001 -0.0050 -0.0042 -0.0013 0.0011 -0.0004 65. O 5 (pz) -0.0016 -0.0003 -0.0005 0.0039 -0.0099 0.0012 -0.0008 0.0003 66. O 5 (d5) -0.0001 -0.0000 -0.0000 0.0010 0.0005 -0.0000 0.0000 -0.0001 67. O 5 (d2) -0.0000 -0.0000 0.0001 -0.0002 -0.0006 0.0000 -0.0000 0.0000 68. O 5 (d3) 0.0001 -0.0000 0.0000 -0.0001 0.0002 0.0000 0.0000 0.0000 69. O 5 (d4) 0.0002 -0.0001 0.0000 -0.0024 -0.0013 0.0001 -0.0001 0.0001 70. O 5 (d1) -0.0000 -0.0000 -0.0000 0.0009 0.0008 -0.0000 0.0000 -0.0000 71. O 6 (S) 0.0000 0.0000 0.0000 -0.0012 -0.0005 0.0000 -0.0000 -0.0000 72. O 6 (S) -0.0001 -0.0000 -0.0001 0.0016 0.0011 0.0000 -0.0000 -0.0000 73. O 6 (S) -0.0002 -0.0001 -0.0001 0.0060 0.0025 0.0005 -0.0000 -0.0001 74. O 6 (px) 0.0004 0.0002 0.0003 -0.0155 -0.0141 0.0010 -0.0004 0.0001 75. O 6 (py) 0.0004 0.0001 0.0002 0.0040 0.0084 -0.0006 -0.0000 -0.0002 76. O 6 (pz) 0.0005 0.0000 0.0001 0.0005 0.0050 -0.0001 0.0002 -0.0002 77. O 6 (px) 0.0003 0.0001 0.0002 -0.0105 -0.0093 0.0006 -0.0002 0.0001 78. O 6 (py) 0.0002 0.0001 0.0001 0.0032 0.0065 -0.0005 0.0000 -0.0001 79. O 6 (pz) 0.0004 0.0000 0.0001 0.0000 0.0039 -0.0001 0.0001 -0.0002 80. O 6 (d5) 0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 81. O 6 (d2) 0.0000 0.0000 -0.0000 -0.0001 -0.0002 0.0000 -0.0000 0.0000 82. O 6 (d3) 0.0000 0.0000 0.0000 -0.0001 -0.0001 0.0000 -0.0000 0.0000 83. O 6 (d4) 0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 84. O 6 (d1) -0.0000 -0.0000 -0.0000 0.0002 0.0002 -0.0000 0.0000 0.0000 85. O 7 (S) 0.0000 0.0002 -0.0000 0.0005 -0.0023 -0.0003 0.0003 0.0003 86. O 7 (S) 0.0001 -0.0002 0.0001 -0.0023 0.0050 0.0005 -0.0005 -0.0003 87. O 7 (S) 0.0002 -0.0005 0.0004 -0.0031 0.0108 0.0012 -0.0013 -0.0007 88. O 7 (px) -0.0009 0.0011 -0.0004 -0.0003 -0.0146 -0.0018 0.0015 0.0007 89. O 7 (py) 0.0006 -0.0011 -0.0004 0.0041 0.0070 0.0014 -0.0014 -0.0005 90. O 7 (pz) 0.0006 -0.0008 0.0004 0.0001 -0.0126 -0.0001 0.0001 0.0003 91. O 7 (px) -0.0005 0.0010 -0.0004 -0.0024 -0.0095 -0.0013 0.0012 0.0006 92. O 7 (py) 0.0006 -0.0009 -0.0001 0.0032 0.0046 0.0014 -0.0011 -0.0003 93. O 7 (pz) 0.0005 -0.0007 0.0002 0.0014 -0.0087 -0.0001 0.0001 0.0002 94. O 7 (d5) 0.0000 0.0000 0.0000 -0.0004 -0.0002 -0.0000 0.0000 0.0000 95. O 7 (d2) 0.0000 -0.0000 -0.0000 -0.0000 -0.0004 -0.0000 0.0000 0.0000 96. O 7 (d3) 0.0000 -0.0000 0.0000 0.0001 -0.0003 0.0000 0.0000 0.0000 97. O 7 (d4) -0.0000 -0.0000 0.0000 0.0001 -0.0002 -0.0000 0.0000 -0.0000 98. O 7 (d1) 0.0000 0.0000 -0.0000 0.0001 -0.0003 -0.0000 0.0000 0.0000 99. O 8 (S) 0.0000 -0.0000 -0.0001 0.0028 -0.0053 -0.0003 0.0003 0.0002 100. O 8 (S) -0.0001 0.0002 -0.0001 -0.0079 0.0099 0.0003 -0.0006 -0.0004 101. O 8 (S) -0.0000 0.0006 -0.0005 -0.0118 0.0146 0.0006 -0.0006 -0.0002 102. O 8 (px) 0.0006 -0.0007 -0.0004 0.0211 -0.0424 -0.0019 0.0027 0.0013 103. O 8 (py) -0.0002 0.0001 -0.0004 -0.0145 0.0118 -0.0004 -0.0022 0.0001 104. O 8 (pz) 0.0000 0.0010 0.0001 -0.0063 0.0212 0.0018 -0.0022 -0.0001 105. O 8 (px) 0.0003 -0.0005 -0.0002 0.0136 -0.0281 -0.0013 0.0018 0.0009 106. O 8 (py) -0.0001 0.0000 -0.0001 -0.0082 0.0097 -0.0001 -0.0014 -0.0001 107. O 8 (pz) 0.0001 0.0006 -0.0000 -0.0027 0.0152 0.0013 -0.0015 -0.0000 108. O 8 (d5) -0.0000 0.0000 0.0000 -0.0003 0.0009 0.0000 -0.0000 -0.0000 109. O 8 (d2) 0.0000 0.0000 0.0000 -0.0003 0.0001 0.0000 -0.0000 0.0000 110. O 8 (d3) -0.0000 0.0000 -0.0000 -0.0001 0.0007 0.0000 -0.0001 0.0000 111. O 8 (d4) 0.0001 -0.0001 0.0000 0.0009 -0.0011 0.0000 0.0001 0.0000 112. O 8 (d1) 0.0000 0.0000 -0.0001 -0.0007 -0.0011 -0.0001 -0.0000 0.0001 113. C 9 (S) -0.0006 -0.0001 -0.0123 -0.0715 -0.0027 -0.0086 -0.0078 0.0048 114. C 9 (S) 0.0013 -0.0001 0.0177 0.1391 0.0123 0.0125 0.0109 -0.0066 115. C 9 (S) 0.0005 -0.0002 0.0096 0.0696 0.0048 0.0065 0.0053 -0.0038 116. C 9 (px) 0.0104 0.0014 -0.0039 -0.2484 -0.0976 -0.0037 -0.0112 0.0062 117. C 9 (py) 0.0013 0.0132 0.0008 -0.2066 -0.0736 -0.0109 0.0030 0.0059 118. C 9 (pz) -0.0040 0.0008 -0.0142 0.1335 0.0510 0.0070 0.0069 0.0098 119. C 9 (px) 0.0039 0.0005 -0.0027 -0.1099 -0.0353 -0.0024 -0.0055 0.0026 120. C 9 (py) 0.0005 0.0052 0.0009 -0.0727 -0.0294 -0.0040 0.0019 0.0021 121. C 9 (pz) -0.0017 0.0002 -0.0061 0.0572 0.0204 0.0027 0.0029 0.0041 122. C 9 (d5) 0.0001 -0.0000 0.0006 -0.0033 -0.0012 -0.0003 -0.0002 -0.0005 123. C 9 (d2) 0.0003 0.0000 -0.0000 -0.0073 -0.0029 -0.0001 -0.0003 0.0001 124. C 9 (d3) 0.0001 0.0004 0.0000 -0.0068 -0.0024 -0.0003 0.0000 0.0002 125. C 9 (d4) 0.0003 -0.0004 -0.0000 0.0005 -0.0002 0.0003 -0.0003 -0.0001 126. C 9 (d1) -0.0004 -0.0001 0.0000 0.0101 0.0043 0.0002 0.0003 -0.0002 127. H10 (S) 0.0032 -0.0007 0.0211 -0.0302 -0.0305 0.0001 0.0003 -0.0123 128. H10 (S) 0.0010 -0.0003 0.0057 -0.0268 -0.0109 -0.0017 -0.0010 -0.0041 129. H10 (px) 0.0003 0.0001 0.0001 -0.0079 -0.0032 -0.0001 -0.0003 0.0001 130. H10 (py) 0.0001 0.0005 -0.0000 -0.0073 -0.0026 -0.0004 0.0001 0.0002 131. H10 (pz) 0.0001 -0.0000 0.0016 0.0058 -0.0001 0.0005 0.0006 -0.0008 132. H11 (S) -0.0079 -0.0073 0.0058 0.3725 0.1233 0.0162 0.0130 -0.0068 133. H11 (S) -0.0032 -0.0026 -0.0001 0.1233 0.0516 0.0046 0.0033 -0.0019 134. H11 (px) -0.0001 -0.0004 0.0005 0.0162 0.0046 0.0010 0.0006 -0.0003 135. H11 (py) -0.0003 0.0001 0.0006 0.0130 0.0033 0.0006 0.0009 -0.0002 136. H11 (pz) 0.0001 0.0002 -0.0008 -0.0068 -0.0019 -0.0003 -0.0002 0.0006 137. H12 (S) -0.0007 0.0109 0.0052 -0.0358 -0.0290 -0.0004 0.0110 0.0041 138. H12 (S) -0.0007 0.0043 -0.0004 -0.0314 -0.0119 -0.0019 0.0030 0.0025 139. H12 (px) 0.0003 0.0002 -0.0000 -0.0080 -0.0033 -0.0001 -0.0002 0.0002 140. H12 (py) 0.0001 -0.0004 -0.0008 -0.0079 -0.0008 -0.0006 -0.0010 0.0001 141. H12 (pz) -0.0001 -0.0003 -0.0008 0.0043 0.0024 0.0001 -0.0002 0.0003 142. C13 (S) -0.0000 0.0000 -0.0000 0.0001 -0.0001 0.0000 0.0000 0.0000 143. C13 (S) 0.0000 -0.0000 -0.0000 -0.0017 0.0002 0.0000 -0.0002 -0.0000 144. C13 (S) -0.0000 -0.0001 0.0009 0.0030 -0.0018 0.0006 0.0003 -0.0005 145. C13 (px) -0.0001 0.0002 -0.0001 0.0020 0.0016 -0.0002 0.0003 0.0001 146. C13 (py) -0.0001 0.0001 0.0000 -0.0010 -0.0021 -0.0000 0.0000 0.0000 147. C13 (pz) -0.0000 0.0001 0.0000 -0.0006 -0.0003 -0.0001 -0.0000 -0.0000 148. C13 (px) 0.0001 -0.0001 -0.0004 0.0003 0.0020 -0.0003 -0.0001 0.0002 149. C13 (py) -0.0001 -0.0000 0.0002 0.0004 -0.0028 0.0002 0.0001 -0.0001 150. C13 (pz) -0.0000 0.0000 0.0001 0.0002 0.0006 0.0001 -0.0000 -0.0001 151. C13 (d5) 0.0000 -0.0000 -0.0000 -0.0002 0.0002 0.0000 -0.0000 0.0000 152. C13 (d2) -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 153. C13 (d3) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 154. C13 (d4) 0.0000 -0.0000 0.0000 0.0002 -0.0003 0.0000 0.0000 0.0000 155. C13 (d1) -0.0000 0.0000 -0.0000 -0.0001 -0.0002 -0.0000 -0.0000 0.0000 156. H14 (S) 0.0001 -0.0001 -0.0001 -0.0004 0.0010 0.0001 -0.0001 0.0000 157. H14 (S) -0.0000 0.0001 -0.0000 -0.0009 0.0005 0.0002 -0.0001 0.0000 158. H14 (px) -0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 159. H14 (py) 0.0000 0.0000 -0.0000 -0.0002 -0.0002 -0.0000 -0.0000 0.0000 160. H14 (pz) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 161. H15 (S) -0.0001 0.0002 -0.0000 -0.0004 -0.0013 -0.0002 0.0002 0.0001 162. H15 (S) -0.0000 0.0002 0.0000 -0.0013 -0.0021 -0.0001 0.0002 0.0001 163. H15 (px) -0.0000 -0.0000 -0.0000 0.0002 0.0001 -0.0000 0.0000 0.0000 164. H15 (py) 0.0000 -0.0000 0.0000 -0.0002 -0.0002 0.0000 -0.0000 0.0000 165. H15 (pz) 0.0000 -0.0000 -0.0000 0.0001 0.0001 -0.0000 -0.0000 -0.0000 166. H16 (S) 0.0000 -0.0001 -0.0000 0.0003 0.0023 -0.0000 -0.0001 -0.0001 167. H16 (S) -0.0001 0.0000 0.0000 0.0015 0.0007 -0.0001 0.0002 -0.0000 168. H16 (px) -0.0000 -0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 -0.0000 169. H16 (py) -0.0000 0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 170. H16 (pz) 0.0000 0.0000 0.0000 -0.0001 -0.0001 -0.0000 0.0000 0.0000 171. H17 (S) 0.0001 -0.0001 -0.0007 -0.0228 -0.0064 -0.0022 -0.0004 -0.0021 172. H17 (S) 0.0002 -0.0002 0.0013 -0.0095 -0.0013 -0.0014 -0.0002 -0.0018 173. H17 (px) -0.0002 0.0001 0.0001 0.0020 0.0011 -0.0001 0.0002 -0.0001 174. H17 (py) 0.0001 -0.0001 -0.0000 -0.0003 0.0002 0.0001 -0.0001 0.0000 175. H17 (pz) -0.0000 0.0000 0.0001 0.0001 0.0004 -0.0000 -0.0000 0.0000 176. H18 (S) 0.0001 0.0000 -0.0002 -0.0003 0.0042 0.0002 -0.0001 0.0001 177. H18 (S) 0.0000 0.0001 0.0000 -0.0011 0.0030 0.0001 -0.0002 -0.0001 178. H18 (px) -0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 -0.0000 179. H18 (py) -0.0000 0.0000 0.0000 -0.0001 0.0002 -0.0000 -0.0000 -0.0000 180. H18 (pz) -0.0000 0.0000 0.0000 -0.0002 -0.0002 -0.0000 0.0000 -0.0000 AO 137 138 139 140 141 142 143 144 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0097 -0.0061 -0.0002 0.0000 -0.0000 0.0020 -0.0039 0.0050 2. C 1 (S) 0.0262 0.0177 0.0003 -0.0000 0.0002 -0.0049 0.0109 -0.0011 3. C 1 (S) 0.0618 0.0389 0.0002 -0.0011 -0.0001 -0.0054 0.0120 -0.0023 4. C 1 (px) -0.0093 -0.0132 0.0003 -0.0005 -0.0002 -0.0093 0.0212 0.0415 5. C 1 (py) 0.0437 0.0471 0.0004 0.0000 0.0002 0.0023 -0.0070 -0.0060 6. C 1 (pz) 0.0117 0.0091 -0.0000 -0.0001 -0.0004 -0.0011 0.0016 0.0054 7. C 1 (px) 0.0140 -0.0004 0.0000 -0.0010 0.0002 -0.0006 0.0023 -0.0052 8. C 1 (py) 0.0258 0.0182 -0.0001 -0.0001 0.0003 -0.0026 0.0053 0.0023 9. C 1 (pz) 0.0107 0.0044 0.0002 -0.0003 -0.0003 -0.0017 0.0044 0.0020 10. C 1 (d5) 0.0014 0.0011 -0.0001 -0.0000 -0.0001 0.0001 -0.0006 0.0003 11. C 1 (d2) 0.0001 0.0009 -0.0001 0.0001 -0.0001 -0.0003 0.0009 0.0048 12. C 1 (d3) -0.0005 0.0001 -0.0002 0.0000 -0.0001 0.0003 -0.0009 0.0000 13. C 1 (d4) 0.0007 0.0007 0.0000 0.0001 0.0001 -0.0006 0.0019 0.0034 14. C 1 (d1) 0.0024 -0.0004 -0.0003 -0.0001 -0.0002 0.0004 -0.0012 -0.0011 15. C 2 (S) 0.0021 0.0013 -0.0002 0.0001 -0.0001 0.0125 -0.0246 0.0032 16. C 2 (S) -0.0057 -0.0029 0.0004 -0.0001 0.0002 -0.0188 0.0357 0.0094 17. C 2 (S) -0.0140 0.0012 0.0001 0.0005 0.0001 -0.0317 0.0772 0.0239 18. C 2 (px) 0.0061 0.0040 -0.0002 0.0002 -0.0000 -0.0533 0.1119 0.0440 19. C 2 (py) -0.0007 0.0115 0.0002 0.0001 0.0001 0.0232 -0.0491 -0.0462 20. C 2 (pz) 0.0039 0.0014 -0.0001 -0.0001 0.0003 0.0188 -0.0469 -0.0136 21. C 2 (px) -0.0038 -0.0007 -0.0001 0.0008 0.0007 -0.0296 0.0719 0.0184 22. C 2 (py) 0.0020 0.0049 -0.0000 -0.0004 -0.0003 0.0080 -0.0242 -0.0216 23. C 2 (pz) 0.0066 0.0004 0.0000 -0.0004 0.0001 0.0148 -0.0338 -0.0079 24. C 2 (d5) -0.0002 -0.0003 -0.0000 0.0000 0.0000 0.0045 -0.0073 -0.0052 25. C 2 (d2) -0.0003 -0.0005 0.0000 -0.0000 -0.0000 0.0041 -0.0069 -0.0047 26. C 2 (d3) 0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0012 0.0018 0.0001 27. C 2 (d4) -0.0007 -0.0015 0.0000 -0.0000 -0.0000 -0.0059 0.0102 0.0081 28. C 2 (d1) -0.0007 -0.0001 -0.0000 0.0000 0.0000 0.0058 -0.0096 -0.0037 29. C 3 (S) -0.0014 0.0006 0.0002 0.0003 -0.0003 -0.0027 0.0045 0.0031 30. C 3 (S) 0.0038 -0.0007 0.0004 -0.0005 0.0002 0.0044 -0.0104 -0.0109 31. C 3 (S) 0.0045 0.0035 0.0007 -0.0005 0.0005 0.0159 -0.0259 -0.0246 32. C 3 (px) -0.0075 0.0040 -0.0008 0.0007 0.0003 0.0042 -0.0128 -0.0263 33. C 3 (py) 0.0027 -0.0070 -0.0000 -0.0003 0.0001 -0.0087 0.0220 0.0250 34. C 3 (pz) 0.0007 0.0059 0.0005 -0.0001 -0.0001 0.0029 -0.0054 -0.0107 35. C 3 (px) 0.0005 0.0018 0.0001 0.0004 -0.0003 0.0056 -0.0044 0.0063 36. C 3 (py) -0.0021 0.0023 0.0002 0.0001 -0.0002 -0.0106 0.0184 0.0105 37. C 3 (pz) 0.0011 0.0018 0.0002 -0.0001 0.0001 0.0006 -0.0006 -0.0050 38. C 3 (d5) -0.0007 0.0005 0.0001 0.0001 -0.0000 0.0004 -0.0019 -0.0010 39. C 3 (d2) 0.0002 -0.0013 -0.0001 -0.0000 0.0000 -0.0008 0.0015 -0.0028 40. C 3 (d3) 0.0003 -0.0005 -0.0000 -0.0000 -0.0000 -0.0010 0.0020 0.0014 41. C 3 (d4) 0.0017 -0.0009 -0.0002 -0.0001 -0.0000 0.0005 -0.0016 0.0026 42. C 3 (d1) -0.0003 -0.0023 -0.0003 0.0000 0.0000 0.0017 -0.0028 -0.0015 43. C 4 (S) 0.0083 0.0071 -0.0019 0.0005 -0.0000 0.0001 -0.0007 -0.0006 44. C 4 (S) -0.0275 -0.0171 0.0038 0.0001 0.0008 -0.0012 0.0009 0.0096 45. C 4 (S) -0.0124 -0.0147 0.0033 -0.0020 -0.0002 0.0071 -0.0138 -0.0061 46. C 4 (px) 0.0399 0.0288 -0.0069 0.0025 -0.0029 -0.0014 0.0025 0.0054 47. C 4 (py) -0.0196 -0.0342 0.0029 -0.0013 0.0000 -0.0023 0.0079 0.0161 48. C 4 (pz) -0.0064 -0.0096 -0.0033 0.0001 -0.0014 -0.0015 0.0009 0.0247 49. C 4 (px) 0.0001 0.0119 -0.0029 0.0029 -0.0015 -0.0043 0.0151 0.0194 50. C 4 (py) 0.0159 -0.0022 0.0018 -0.0014 -0.0004 -0.0008 0.0028 0.0089 51. C 4 (pz) -0.0006 0.0005 -0.0015 0.0004 0.0000 -0.0031 0.0059 0.0145 52. C 4 (d5) -0.0081 -0.0035 -0.0002 0.0006 -0.0002 0.0001 -0.0002 -0.0010 53. C 4 (d2) -0.0053 -0.0025 0.0003 0.0001 -0.0005 0.0000 -0.0006 0.0012 54. C 4 (d3) 0.0027 0.0025 -0.0000 -0.0001 0.0002 -0.0002 0.0001 0.0006 55. C 4 (d4) -0.0073 -0.0064 -0.0003 -0.0002 0.0002 -0.0002 0.0006 0.0027 56. C 4 (d1) -0.0164 -0.0051 -0.0005 0.0009 0.0004 0.0003 -0.0005 -0.0009 57. O 5 (S) 0.0054 -0.0025 0.0002 -0.0001 -0.0002 0.0002 -0.0007 -0.0001 58. O 5 (S) -0.0121 0.0051 -0.0007 0.0005 0.0003 -0.0005 0.0008 -0.0060 59. O 5 (S) -0.0207 0.0048 -0.0017 0.0008 0.0011 -0.0001 0.0000 -0.0078 60. O 5 (px) 0.0187 0.0004 0.0009 -0.0013 -0.0003 -0.0044 0.0097 0.0306 61. O 5 (py) -0.0008 0.0334 0.0025 -0.0004 -0.0002 0.0045 -0.0151 -0.0224 62. O 5 (pz) -0.0048 0.0104 0.0018 0.0003 -0.0001 -0.0036 0.0050 0.0376 63. O 5 (px) 0.0111 -0.0015 0.0009 -0.0007 -0.0004 -0.0017 0.0063 0.0222 64. O 5 (py) -0.0014 0.0240 0.0015 -0.0001 -0.0002 0.0061 -0.0151 -0.0180 65. O 5 (pz) -0.0039 0.0072 0.0015 0.0001 0.0001 -0.0028 0.0033 0.0249 66. O 5 (d5) -0.0007 0.0004 -0.0000 0.0000 -0.0000 0.0001 -0.0004 0.0001 67. O 5 (d2) 0.0001 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 68. O 5 (d3) -0.0000 0.0000 0.0000 -0.0000 0.0001 0.0002 -0.0003 -0.0015 69. O 5 (d4) -0.0007 -0.0001 0.0002 -0.0001 0.0000 0.0000 0.0000 0.0002 70. O 5 (d1) -0.0009 0.0001 0.0000 0.0001 0.0000 0.0000 -0.0002 -0.0009 71. O 6 (S) 0.0001 0.0006 0.0001 -0.0000 -0.0000 -0.0009 0.0022 -0.0008 72. O 6 (S) -0.0007 -0.0010 -0.0002 0.0001 0.0000 0.0019 -0.0046 0.0072 73. O 6 (S) -0.0007 -0.0027 -0.0004 -0.0001 0.0001 0.0002 -0.0049 0.0091 74. O 6 (px) 0.0045 0.0032 0.0004 -0.0001 -0.0004 0.0046 -0.0161 0.0046 75. O 6 (py) -0.0028 0.0010 0.0002 -0.0000 -0.0002 -0.0085 0.0273 0.0061 76. O 6 (pz) 0.0007 -0.0118 -0.0011 -0.0002 -0.0000 -0.0023 0.0089 -0.0121 77. O 6 (px) 0.0028 0.0018 0.0002 -0.0001 -0.0002 0.0028 -0.0106 0.0029 78. O 6 (py) -0.0018 0.0005 0.0000 0.0000 -0.0001 -0.0041 0.0156 0.0011 79. O 6 (pz) 0.0003 -0.0092 -0.0008 -0.0001 -0.0001 -0.0017 0.0063 -0.0074 80. O 6 (d5) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0001 81. O 6 (d2) 0.0000 0.0003 0.0000 0.0000 -0.0000 0.0000 -0.0003 0.0004 82. O 6 (d3) 0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0001 0.0002 0.0007 83. O 6 (d4) 0.0000 -0.0003 -0.0000 -0.0000 -0.0000 -0.0004 0.0013 0.0008 84. O 6 (d1) -0.0001 -0.0002 -0.0000 0.0000 0.0000 0.0002 -0.0006 -0.0005 85. O 7 (S) 0.0015 -0.0003 -0.0004 -0.0001 -0.0002 -0.0035 0.0078 0.0061 86. O 7 (S) -0.0018 0.0027 0.0005 0.0001 0.0003 0.0077 -0.0176 -0.0164 87. O 7 (S) -0.0132 0.0013 0.0004 0.0007 0.0004 0.0131 -0.0296 -0.0279 88. O 7 (px) 0.0141 0.0131 -0.0006 -0.0002 -0.0004 0.0131 -0.0304 -0.0399 89. O 7 (py) -0.0179 -0.0279 0.0006 -0.0004 0.0000 -0.0031 0.0091 0.0297 90. O 7 (pz) -0.0047 -0.0018 0.0003 0.0002 0.0001 -0.0046 0.0130 0.0605 91. O 7 (px) 0.0166 0.0109 -0.0003 -0.0005 -0.0002 0.0118 -0.0224 -0.0289 92. O 7 (py) -0.0156 -0.0227 0.0005 -0.0003 0.0001 -0.0034 0.0089 0.0209 93. O 7 (pz) -0.0044 -0.0014 0.0002 0.0002 0.0002 -0.0058 0.0135 0.0424 94. O 7 (d5) 0.0002 0.0006 -0.0000 0.0000 0.0000 0.0005 -0.0013 -0.0003 95. O 7 (d2) -0.0002 -0.0002 -0.0000 -0.0000 0.0000 0.0001 -0.0006 -0.0010 96. O 7 (d3) -0.0002 -0.0003 0.0000 -0.0000 0.0000 0.0001 -0.0002 0.0017 97. O 7 (d4) -0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0010 0.0022 0.0010 98. O 7 (d1) -0.0006 -0.0003 -0.0000 0.0000 -0.0000 0.0002 -0.0007 -0.0015 99. O 8 (S) -0.0025 -0.0018 0.0001 0.0001 0.0001 -0.0002 0.0001 0.0005 100. O 8 (S) 0.0038 0.0030 0.0000 -0.0003 -0.0003 0.0003 -0.0008 0.0027 101. O 8 (S) 0.0140 0.0065 0.0002 -0.0008 -0.0002 -0.0004 0.0016 0.0098 102. O 8 (px) -0.0151 -0.0265 -0.0003 -0.0006 -0.0002 0.0033 -0.0077 -0.0188 103. O 8 (py) 0.0125 0.0169 -0.0009 0.0013 0.0003 -0.0014 0.0053 -0.0065 104. O 8 (pz) -0.0031 -0.0119 0.0004 0.0000 0.0001 0.0011 -0.0023 -0.0255 105. O 8 (px) -0.0110 -0.0166 -0.0001 -0.0003 -0.0001 0.0023 -0.0052 -0.0096 106. O 8 (py) 0.0080 0.0100 -0.0006 0.0007 0.0002 -0.0012 0.0046 -0.0010 107. O 8 (pz) -0.0036 -0.0090 0.0003 0.0000 0.0002 0.0010 -0.0021 -0.0175 108. O 8 (d5) 0.0002 0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0003 109. O 8 (d2) -0.0003 -0.0007 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0007 110. O 8 (d3) 0.0002 0.0001 -0.0000 0.0000 0.0000 0.0001 -0.0001 -0.0010 111. O 8 (d4) -0.0013 -0.0019 0.0000 -0.0000 -0.0000 -0.0001 0.0002 0.0004 112. O 8 (d1) 0.0006 0.0002 -0.0000 0.0000 0.0000 0.0001 -0.0001 -0.0010 113. C 9 (S) -0.0721 -0.0038 -0.0009 0.0117 0.0045 0.0002 -0.0002 -0.0051 114. C 9 (S) 0.1389 0.0133 0.0016 -0.0166 -0.0063 -0.0002 -0.0010 0.0142 115. C 9 (S) 0.0672 0.0038 0.0007 -0.0084 -0.0037 -0.0051 0.0142 0.0258 116. C 9 (px) -0.0324 -0.0167 0.0108 0.0040 0.0004 -0.0003 0.0025 0.0011 117. C 9 (py) 0.3235 0.1281 0.0040 -0.0110 -0.0082 0.0000 -0.0003 0.0015 118. C 9 (pz) 0.1263 0.0511 0.0003 -0.0090 0.0102 0.0003 -0.0003 -0.0045 119. C 9 (px) -0.0244 -0.0067 0.0040 0.0030 0.0005 -0.0020 0.0064 0.0047 120. C 9 (py) 0.1304 0.0486 0.0015 -0.0049 -0.0034 0.0011 -0.0037 -0.0045 121. C 9 (pz) 0.0487 0.0186 -0.0001 -0.0035 0.0043 -0.0004 0.0023 0.0011 122. C 9 (d5) -0.0047 -0.0024 -0.0002 0.0003 -0.0004 -0.0001 0.0000 0.0009 123. C 9 (d2) -0.0017 -0.0014 0.0003 0.0001 -0.0001 -0.0001 0.0003 0.0011 124. C 9 (d3) 0.0095 0.0039 0.0001 -0.0003 -0.0002 -0.0000 0.0000 -0.0001 125. C 9 (d4) -0.0107 -0.0052 0.0001 0.0004 0.0002 -0.0001 0.0004 0.0006 126. C 9 (d1) -0.0011 -0.0009 -0.0004 -0.0001 0.0001 -0.0000 -0.0001 0.0003 127. H10 (S) -0.0367 -0.0365 -0.0006 -0.0008 -0.0121 -0.0005 0.0001 0.0128 128. H10 (S) -0.0319 -0.0169 -0.0008 0.0018 -0.0039 -0.0005 0.0014 0.0055 129. H10 (px) -0.0007 -0.0007 0.0003 0.0001 -0.0001 -0.0000 0.0000 -0.0000 130. H10 (py) 0.0109 0.0043 0.0002 -0.0004 -0.0003 0.0000 -0.0000 -0.0001 131. H10 (pz) 0.0052 -0.0004 -0.0000 -0.0008 -0.0008 -0.0000 -0.0000 0.0009 132. H11 (S) -0.0358 -0.0314 -0.0080 -0.0079 0.0043 0.0001 -0.0017 0.0030 133. H11 (S) -0.0290 -0.0119 -0.0033 -0.0008 0.0024 -0.0001 0.0002 -0.0018 134. H11 (px) -0.0004 -0.0019 -0.0001 -0.0006 0.0001 0.0000 0.0000 0.0006 135. H11 (py) 0.0110 0.0030 -0.0002 -0.0010 -0.0002 0.0000 -0.0002 0.0003 136. H11 (pz) 0.0041 0.0025 0.0002 0.0001 0.0003 0.0000 -0.0000 -0.0005 137. H12 (S) 0.3747 0.1315 0.0031 -0.0201 -0.0066 0.0002 -0.0015 0.0051 138. H12 (S) 0.1315 0.0557 0.0011 -0.0056 -0.0016 0.0006 -0.0018 -0.0023 139. H12 (px) 0.0031 0.0011 0.0004 -0.0001 -0.0001 -0.0000 -0.0000 -0.0000 140. H12 (py) -0.0201 -0.0056 -0.0001 0.0015 0.0004 0.0000 0.0001 -0.0007 141. H12 (pz) -0.0066 -0.0016 -0.0001 0.0004 0.0006 -0.0000 -0.0000 -0.0006 142. C13 (S) 0.0002 0.0006 -0.0000 0.0000 -0.0000 2.0576 -0.0843 -0.1107 143. C13 (S) -0.0015 -0.0018 -0.0000 0.0001 -0.0000 -0.0843 0.2963 0.1512 144. C13 (S) 0.0051 -0.0023 -0.0000 -0.0007 -0.0006 -0.1107 0.1512 0.0943 145. C13 (px) -0.0005 0.0039 -0.0001 -0.0001 0.0000 -0.0018 -0.0007 0.0025 146. C13 (py) 0.0014 -0.0004 -0.0002 0.0000 -0.0001 0.0008 0.0009 0.0008 147. C13 (pz) 0.0000 0.0005 0.0000 -0.0000 -0.0001 0.0011 -0.0020 -0.0137 148. C13 (px) -0.0058 -0.0000 0.0000 0.0004 0.0003 -0.0082 0.0257 0.0104 149. C13 (py) 0.0015 0.0005 -0.0000 -0.0001 -0.0001 0.0024 -0.0101 0.0006 150. C13 (pz) 0.0001 -0.0006 0.0001 -0.0001 -0.0001 0.0015 -0.0039 -0.0060 151. C13 (d5) -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0008 -0.0006 0.0006 152. C13 (d2) -0.0001 0.0002 0.0000 0.0000 -0.0000 0.0008 -0.0002 -0.0004 153. C13 (d3) 0.0002 0.0001 -0.0000 -0.0000 0.0000 -0.0004 0.0002 -0.0003 154. C13 (d4) 0.0000 -0.0005 -0.0000 -0.0000 -0.0000 -0.0015 0.0014 0.0011 155. C13 (d1) 0.0001 -0.0002 -0.0000 -0.0000 0.0000 0.0014 -0.0010 0.0003 156. H14 (S) -0.0005 -0.0013 -0.0000 0.0000 0.0001 -0.0718 0.1404 0.0847 157. H14 (S) 0.0012 0.0005 0.0001 -0.0001 0.0000 -0.0027 0.0127 0.0105 158. H14 (px) -0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0006 -0.0013 -0.0005 159. H14 (py) 0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0001 0.0001 0.0002 160. H14 (pz) -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0123 0.0177 0.0096 161. H15 (S) 0.0003 0.0015 -0.0001 -0.0000 -0.0001 -0.0715 0.1391 0.0696 162. H15 (S) 0.0023 0.0007 -0.0001 -0.0001 -0.0001 -0.0027 0.0123 0.0048 163. H15 (px) 0.0000 0.0001 0.0000 -0.0000 0.0000 0.0086 -0.0125 -0.0065 164. H15 (py) 0.0001 -0.0002 0.0000 -0.0000 -0.0000 0.0078 -0.0109 -0.0053 165. H15 (pz) -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0048 -0.0066 -0.0038 166. H16 (S) -0.0022 0.0009 0.0001 0.0001 0.0000 -0.0721 0.1389 0.0672 167. H16 (S) 0.0009 0.0039 0.0001 -0.0000 0.0000 -0.0038 0.0133 0.0038 168. H16 (px) -0.0001 -0.0001 -0.0000 -0.0000 0.0000 0.0009 -0.0016 -0.0007 169. H16 (py) -0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0117 0.0166 0.0084 170. H16 (pz) 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0045 -0.0063 -0.0037 171. H17 (S) -0.0292 -0.0219 -0.0018 0.0012 -0.0020 -0.0011 -0.0001 0.0212 172. H17 (S) -0.0203 -0.0132 -0.0014 0.0011 -0.0016 -0.0006 0.0000 0.0036 173. H17 (px) 0.0021 0.0010 -0.0002 -0.0001 -0.0001 0.0000 -0.0005 -0.0007 174. H17 (py) -0.0018 -0.0014 0.0001 0.0000 0.0001 -0.0001 0.0004 0.0003 175. H17 (pz) 0.0003 0.0007 -0.0000 0.0001 0.0000 0.0003 -0.0002 -0.0016 176. H18 (S) -0.0002 -0.0011 0.0000 -0.0001 0.0003 0.0096 -0.0313 -0.0146 177. H18 (S) -0.0010 -0.0012 -0.0001 0.0000 0.0000 0.0048 -0.0130 -0.0083 178. H18 (px) 0.0006 0.0002 0.0000 -0.0000 -0.0000 -0.0003 0.0009 0.0006 179. H18 (py) -0.0002 0.0004 0.0000 0.0000 0.0000 0.0005 -0.0010 -0.0010 180. H18 (pz) 0.0002 0.0001 -0.0000 0.0000 -0.0000 0.0004 -0.0001 0.0001 AO 145 146 147 148 149 150 151 152 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0091 -0.0005 -0.0014 0.0030 0.0037 0.0038 0.0001 -0.0000 2. C 1 (S) -0.0291 0.0004 0.0020 -0.0090 -0.0033 -0.0048 -0.0002 -0.0001 3. C 1 (S) -0.0335 0.0056 0.0119 -0.0128 0.0017 -0.0005 -0.0008 0.0003 4. C 1 (px) -0.0462 0.0008 0.0030 -0.0245 0.0030 0.0055 0.0005 -0.0008 5. C 1 (py) 0.0108 0.0007 0.0017 -0.0012 0.0042 0.0035 -0.0003 0.0004 6. C 1 (pz) -0.0037 0.0031 -0.0004 -0.0041 0.0027 0.0014 -0.0006 0.0008 7. C 1 (px) 0.0026 0.0044 0.0078 0.0002 -0.0025 0.0000 0.0001 -0.0002 8. C 1 (py) -0.0073 0.0018 0.0053 0.0002 0.0020 0.0019 -0.0001 0.0003 9. C 1 (pz) -0.0053 0.0039 0.0017 0.0001 0.0010 0.0007 -0.0007 0.0009 10. C 1 (d5) -0.0007 0.0002 -0.0006 -0.0004 0.0008 -0.0006 -0.0001 -0.0001 11. C 1 (d2) 0.0009 0.0011 -0.0013 0.0014 0.0027 -0.0016 -0.0001 0.0002 12. C 1 (d3) 0.0010 -0.0001 0.0001 -0.0003 0.0002 -0.0004 -0.0001 0.0001 13. C 1 (d4) 0.0004 -0.0005 0.0001 0.0006 0.0002 0.0006 0.0002 0.0000 14. C 1 (d1) 0.0043 -0.0006 0.0009 0.0032 -0.0010 0.0020 -0.0001 0.0003 15. C 2 (S) 0.0617 -0.0234 -0.0144 0.0108 -0.0028 -0.0099 0.0024 0.0043 16. C 2 (S) -0.1425 0.0505 0.0353 -0.0388 0.0124 0.0218 -0.0040 -0.0077 17. C 2 (S) -0.1075 0.0587 0.0173 -0.0081 -0.0017 0.0200 -0.0039 -0.0033 18. C 2 (px) -0.2573 0.1158 0.0799 -0.0947 0.0431 0.0235 -0.0054 -0.0066 19. C 2 (py) 0.1262 -0.0239 -0.0266 0.0537 -0.0308 -0.0068 -0.0003 0.0066 20. C 2 (pz) 0.0882 -0.0313 -0.0142 0.0137 -0.0059 -0.0080 0.0111 -0.0114 21. C 2 (px) -0.1095 0.0514 0.0612 -0.0339 0.0135 0.0189 -0.0035 -0.0024 22. C 2 (py) 0.0598 0.0149 -0.0154 0.0282 -0.0086 0.0002 0.0001 0.0030 23. C 2 (pz) 0.0413 -0.0181 0.0074 0.0014 0.0030 -0.0010 0.0039 -0.0043 24. C 2 (d5) 0.0004 -0.0001 -0.0127 -0.0013 -0.0005 -0.0047 0.0010 -0.0006 25. C 2 (d2) 0.0094 -0.0036 0.0158 0.0037 -0.0017 0.0077 -0.0008 0.0007 26. C 2 (d3) -0.0016 0.0004 -0.0063 -0.0009 -0.0003 -0.0025 0.0003 -0.0002 27. C 2 (d4) 0.0011 0.0152 0.0034 0.0016 0.0062 0.0025 0.0001 -0.0000 28. C 2 (d1) 0.0126 0.0138 -0.0036 0.0046 0.0068 -0.0016 0.0001 0.0003 29. C 3 (S) -0.0080 0.0088 -0.0012 -0.0064 0.0091 -0.0025 0.0009 -0.0013 30. C 3 (S) 0.0192 -0.0241 0.0042 0.0176 -0.0198 0.0035 -0.0026 0.0030 31. C 3 (S) 0.0322 -0.0682 0.0222 0.0113 -0.0293 0.0054 -0.0026 0.0029 32. C 3 (px) 0.0054 -0.0115 0.0001 0.0124 -0.0056 -0.0099 -0.0017 0.0005 33. C 3 (py) -0.0262 0.0341 -0.0098 -0.0121 0.0152 -0.0077 0.0058 -0.0055 34. C 3 (pz) 0.0168 -0.0158 -0.0129 0.0004 -0.0189 -0.0111 -0.0001 0.0010 35. C 3 (px) 0.0022 0.0089 -0.0213 -0.0064 0.0131 -0.0130 0.0005 -0.0001 36. C 3 (py) -0.0129 0.0306 -0.0143 -0.0001 0.0043 -0.0024 0.0014 -0.0010 37. C 3 (pz) 0.0013 -0.0152 -0.0056 -0.0020 -0.0107 -0.0075 0.0001 0.0002 38. C 3 (d5) 0.0055 -0.0029 -0.0020 0.0027 -0.0011 -0.0002 0.0003 -0.0002 39. C 3 (d2) -0.0031 0.0011 0.0018 -0.0004 -0.0023 -0.0005 -0.0001 -0.0000 40. C 3 (d3) -0.0065 0.0001 0.0009 -0.0039 0.0013 -0.0011 -0.0003 0.0003 41. C 3 (d4) -0.0030 -0.0023 0.0013 -0.0075 0.0054 -0.0020 0.0001 -0.0004 42. C 3 (d1) 0.0110 -0.0054 -0.0029 0.0051 -0.0043 -0.0007 0.0004 0.0001 43. C 4 (S) 0.0005 -0.0023 -0.0008 0.0010 0.0022 -0.0012 -0.0001 0.0001 44. C 4 (S) -0.0057 0.0062 0.0029 -0.0066 -0.0004 0.0039 -0.0001 -0.0003 45. C 4 (S) 0.0167 0.0077 -0.0024 -0.0013 0.0016 -0.0002 -0.0004 0.0001 46. C 4 (px) -0.0050 0.0069 0.0022 -0.0031 -0.0028 0.0041 0.0002 -0.0002 47. C 4 (py) -0.0064 0.0008 -0.0002 0.0060 -0.0022 0.0056 0.0009 -0.0008 48. C 4 (pz) -0.0074 -0.0004 0.0056 -0.0139 0.0046 0.0030 -0.0011 0.0004 49. C 4 (px) 0.0003 0.0007 -0.0075 -0.0019 0.0021 -0.0007 0.0007 -0.0008 50. C 4 (py) -0.0139 0.0041 0.0009 -0.0003 0.0040 0.0022 -0.0002 0.0004 51. C 4 (pz) -0.0089 -0.0022 0.0062 -0.0065 0.0021 0.0041 -0.0003 -0.0002 52. C 4 (d5) -0.0001 -0.0000 -0.0003 0.0001 -0.0006 -0.0006 0.0000 -0.0001 53. C 4 (d2) 0.0009 -0.0003 -0.0001 -0.0002 0.0008 0.0001 -0.0001 0.0001 54. C 4 (d3) -0.0006 0.0003 0.0006 -0.0008 0.0008 0.0002 -0.0000 -0.0000 55. C 4 (d4) -0.0010 0.0004 0.0001 -0.0014 0.0006 0.0006 0.0001 -0.0001 56. C 4 (d1) 0.0010 0.0006 0.0000 0.0009 0.0002 0.0001 0.0000 -0.0000 57. O 5 (S) 0.0034 -0.0019 -0.0001 0.0033 -0.0013 -0.0002 -0.0000 0.0002 58. O 5 (S) -0.0078 0.0026 0.0011 -0.0056 0.0053 -0.0033 -0.0002 -0.0003 59. O 5 (S) -0.0148 0.0139 -0.0060 -0.0122 0.0166 -0.0114 -0.0003 -0.0005 60. O 5 (px) -0.0274 0.0152 0.0047 -0.0312 0.0222 0.0017 0.0008 -0.0014 61. O 5 (py) 0.0229 -0.0168 -0.0025 0.0149 0.0014 -0.0068 -0.0026 0.0026 62. O 5 (pz) -0.0174 0.0088 0.0073 -0.0164 0.0195 0.0131 -0.0004 0.0000 63. O 5 (px) -0.0178 0.0168 -0.0022 -0.0202 0.0195 -0.0019 0.0006 -0.0010 64. O 5 (py) 0.0234 -0.0170 -0.0025 0.0123 -0.0007 -0.0049 -0.0018 0.0020 65. O 5 (pz) -0.0131 0.0084 0.0079 -0.0113 0.0151 0.0106 -0.0004 0.0001 66. O 5 (d5) -0.0001 -0.0002 0.0001 -0.0003 0.0005 -0.0001 -0.0001 0.0000 67. O 5 (d2) 0.0003 -0.0003 -0.0003 -0.0003 -0.0000 -0.0002 0.0000 0.0000 68. O 5 (d3) 0.0005 -0.0003 -0.0002 0.0006 -0.0003 -0.0005 -0.0000 0.0000 69. O 5 (d4) 0.0004 0.0001 -0.0004 0.0003 0.0003 -0.0003 0.0000 -0.0000 70. O 5 (d1) -0.0000 0.0004 -0.0002 0.0005 -0.0002 -0.0003 0.0000 -0.0001 71. O 6 (S) 0.0010 0.0043 -0.0008 0.0065 -0.0011 -0.0003 0.0001 0.0007 72. O 6 (S) -0.0036 -0.0085 -0.0004 -0.0148 0.0024 0.0020 0.0004 -0.0013 73. O 6 (S) -0.0096 -0.0174 0.0124 -0.0223 0.0006 0.0093 -0.0001 -0.0014 74. O 6 (px) -0.0127 -0.0192 0.0005 -0.0491 0.0299 -0.0137 -0.0022 0.0000 75. O 6 (py) -0.0113 0.0268 -0.0005 0.0157 -0.0307 0.0182 0.0008 0.0013 76. O 6 (pz) -0.0192 -0.0020 -0.0108 -0.0102 -0.0159 -0.0231 -0.0000 0.0002 77. O 6 (px) -0.0068 -0.0149 0.0003 -0.0316 0.0193 -0.0097 -0.0012 -0.0003 78. O 6 (py) -0.0064 0.0169 -0.0007 0.0122 -0.0216 0.0115 0.0003 0.0010 79. O 6 (pz) -0.0146 0.0015 -0.0044 -0.0076 -0.0089 -0.0136 -0.0002 0.0002 80. O 6 (d5) -0.0002 -0.0003 -0.0004 -0.0006 -0.0004 -0.0003 0.0000 0.0000 81. O 6 (d2) 0.0004 0.0001 0.0008 -0.0001 0.0009 0.0008 -0.0001 0.0000 82. O 6 (d3) -0.0001 0.0004 0.0001 0.0001 0.0003 0.0007 0.0000 -0.0000 83. O 6 (d4) -0.0008 0.0015 -0.0000 0.0008 -0.0010 0.0007 0.0002 -0.0001 84. O 6 (d1) 0.0001 -0.0011 0.0003 0.0007 -0.0002 0.0000 -0.0000 -0.0000 85. O 7 (S) -0.0154 -0.0040 -0.0023 -0.0000 -0.0012 0.0030 0.0006 -0.0006 86. O 7 (S) 0.0371 0.0091 0.0037 0.0039 0.0035 -0.0040 -0.0012 0.0015 87. O 7 (S) 0.0668 0.0217 0.0191 0.0107 0.0094 0.0009 -0.0012 0.0018 88. O 7 (px) 0.0565 0.0037 0.0024 0.0248 0.0035 0.0033 -0.0027 0.0019 89. O 7 (py) 0.0001 -0.0027 0.0112 0.0145 -0.0013 0.0265 -0.0013 0.0021 90. O 7 (pz) -0.0089 0.0153 -0.0079 0.0062 0.0340 -0.0133 -0.0015 0.0009 91. O 7 (px) 0.0451 0.0030 0.0049 0.0150 0.0009 0.0012 -0.0011 0.0011 92. O 7 (py) -0.0099 -0.0014 0.0135 0.0041 0.0002 0.0194 -0.0007 0.0007 93. O 7 (pz) -0.0143 0.0148 -0.0034 0.0020 0.0242 -0.0091 -0.0014 0.0008 94. O 7 (d5) 0.0033 0.0001 -0.0012 0.0009 0.0006 -0.0010 0.0002 -0.0001 95. O 7 (d2) 0.0002 -0.0004 0.0008 -0.0001 -0.0002 0.0005 0.0000 -0.0002 96. O 7 (d3) 0.0012 -0.0006 -0.0011 0.0008 0.0005 -0.0004 0.0001 -0.0001 97. O 7 (d4) -0.0069 0.0017 0.0006 -0.0030 0.0009 -0.0006 -0.0000 -0.0003 98. O 7 (d1) 0.0006 0.0007 -0.0002 0.0006 0.0001 -0.0001 -0.0002 0.0000 99. O 8 (S) -0.0016 -0.0001 -0.0002 -0.0012 0.0000 -0.0000 0.0000 -0.0001 100. O 8 (S) 0.0025 0.0002 -0.0003 0.0004 0.0005 0.0013 -0.0000 0.0001 101. O 8 (S) 0.0053 0.0028 0.0033 0.0000 0.0020 0.0047 0.0002 0.0001 102. O 8 (px) 0.0181 -0.0008 -0.0008 0.0139 -0.0050 -0.0078 -0.0013 0.0012 103. O 8 (py) -0.0038 0.0010 -0.0014 0.0084 0.0007 -0.0067 0.0007 -0.0005 104. O 8 (pz) 0.0042 -0.0043 0.0032 0.0040 -0.0152 0.0083 0.0011 -0.0006 105. O 8 (px) 0.0125 -0.0008 -0.0007 0.0089 -0.0022 -0.0041 -0.0009 0.0009 106. O 8 (py) -0.0039 0.0015 -0.0008 0.0041 0.0011 -0.0039 0.0006 -0.0005 107. O 8 (pz) 0.0036 -0.0037 0.0024 0.0023 -0.0109 0.0064 0.0010 -0.0007 108. O 8 (d5) -0.0001 -0.0000 0.0001 -0.0003 -0.0000 0.0004 0.0000 -0.0000 109. O 8 (d2) 0.0001 -0.0000 -0.0000 0.0002 -0.0004 0.0000 0.0000 -0.0000 110. O 8 (d3) 0.0002 -0.0000 0.0000 0.0002 -0.0003 0.0000 0.0000 -0.0000 111. O 8 (d4) -0.0002 -0.0001 -0.0001 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 112. O 8 (d1) 0.0002 -0.0000 -0.0000 0.0006 -0.0002 -0.0005 -0.0000 -0.0000 113. C 9 (S) 0.0003 -0.0000 0.0003 0.0020 -0.0011 -0.0004 -0.0001 0.0001 114. C 9 (S) -0.0025 0.0003 -0.0003 -0.0064 0.0037 0.0023 0.0000 -0.0003 115. C 9 (S) -0.0011 -0.0015 -0.0045 -0.0047 0.0045 0.0011 0.0009 -0.0011 116. C 9 (px) -0.0020 -0.0011 -0.0016 0.0019 0.0005 0.0001 0.0005 -0.0004 117. C 9 (py) -0.0011 0.0017 0.0010 -0.0040 -0.0008 0.0003 -0.0001 0.0001 118. C 9 (pz) 0.0016 -0.0010 -0.0016 0.0027 -0.0006 -0.0022 0.0002 -0.0001 119. C 9 (px) 0.0019 -0.0040 -0.0027 0.0020 -0.0011 -0.0004 0.0006 -0.0004 120. C 9 (py) 0.0005 -0.0008 0.0006 -0.0011 -0.0028 0.0003 -0.0002 0.0002 121. C 9 (pz) -0.0001 -0.0003 -0.0022 0.0004 -0.0003 -0.0016 0.0002 -0.0001 122. C 9 (d5) -0.0005 0.0001 0.0002 -0.0006 0.0002 0.0002 -0.0000 0.0000 123. C 9 (d2) -0.0004 0.0001 0.0001 -0.0004 0.0002 0.0001 -0.0000 -0.0000 124. C 9 (d3) -0.0001 0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0000 125. C 9 (d4) 0.0000 -0.0000 -0.0000 0.0004 -0.0002 0.0003 0.0000 -0.0000 126. C 9 (d1) 0.0000 -0.0001 0.0002 0.0002 -0.0002 0.0002 -0.0000 0.0000 127. H10 (S) -0.0038 0.0011 0.0020 -0.0069 0.0026 0.0033 -0.0003 -0.0000 128. H10 (S) -0.0024 -0.0000 0.0003 -0.0026 0.0002 -0.0001 -0.0002 0.0001 129. H10 (px) -0.0001 -0.0001 -0.0000 0.0001 -0.0001 -0.0000 0.0000 -0.0000 130. H10 (py) 0.0002 0.0001 0.0001 -0.0001 -0.0000 0.0000 -0.0000 0.0000 131. H10 (pz) -0.0001 0.0000 0.0000 -0.0004 0.0002 0.0001 -0.0000 -0.0000 132. H11 (S) 0.0020 -0.0010 -0.0006 0.0003 0.0004 0.0002 -0.0002 0.0000 133. H11 (S) 0.0016 -0.0021 -0.0003 0.0020 -0.0028 0.0006 0.0002 -0.0000 134. H11 (px) -0.0002 -0.0000 -0.0001 -0.0003 0.0002 0.0001 0.0000 -0.0000 135. H11 (py) 0.0003 0.0000 -0.0000 -0.0001 0.0001 -0.0000 -0.0000 0.0000 136. H11 (pz) 0.0001 0.0000 -0.0000 0.0002 -0.0001 -0.0001 0.0000 0.0000 137. H12 (S) -0.0005 0.0014 0.0000 -0.0058 0.0015 0.0001 -0.0000 -0.0001 138. H12 (S) 0.0039 -0.0004 0.0005 -0.0000 0.0005 -0.0006 -0.0002 0.0002 139. H12 (px) -0.0001 -0.0002 0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 140. H12 (py) -0.0001 0.0000 -0.0000 0.0004 -0.0001 -0.0001 0.0000 0.0000 141. H12 (pz) 0.0000 -0.0001 -0.0001 0.0003 -0.0001 -0.0001 0.0000 -0.0000 142. C13 (S) -0.0018 0.0008 0.0011 -0.0082 0.0024 0.0015 0.0008 0.0008 143. C13 (S) -0.0007 0.0009 -0.0020 0.0257 -0.0101 -0.0039 -0.0006 -0.0002 144. C13 (S) 0.0025 0.0008 -0.0137 0.0104 0.0006 -0.0060 0.0006 -0.0004 145. C13 (px) 0.3811 0.0110 0.0076 0.1456 -0.0009 0.0066 0.0044 0.0099 146. C13 (py) 0.0110 0.3969 -0.0034 0.0069 0.1537 0.0013 -0.0007 0.0005 147. C13 (pz) 0.0076 -0.0034 0.3982 0.0083 -0.0006 0.1653 -0.0159 0.0021 148. C13 (px) 0.1456 0.0069 0.0083 0.0638 -0.0039 0.0059 0.0011 0.0042 149. C13 (py) -0.0009 0.1537 -0.0006 -0.0039 0.0668 -0.0007 -0.0003 -0.0001 150. C13 (pz) 0.0066 0.0013 0.1653 0.0059 -0.0007 0.0715 -0.0065 0.0010 151. C13 (d5) 0.0044 -0.0007 -0.0159 0.0011 -0.0003 -0.0065 0.0010 -0.0003 152. C13 (d2) 0.0099 0.0005 0.0021 0.0042 -0.0001 0.0010 -0.0003 0.0008 153. C13 (d3) 0.0014 0.0118 0.0001 0.0005 0.0042 0.0001 0.0001 -0.0002 154. C13 (d4) -0.0093 0.0116 -0.0013 -0.0032 0.0045 -0.0003 -0.0000 -0.0004 155. C13 (d1) 0.0141 0.0022 0.0009 0.0050 0.0010 0.0005 0.0003 0.0003 156. H14 (S) 0.0296 -0.0023 -0.3454 0.0176 -0.0065 -0.1444 0.0146 -0.0020 157. H14 (S) 0.0200 -0.0034 -0.1307 0.0041 -0.0015 -0.0530 0.0066 -0.0018 158. H14 (px) 0.0104 0.0013 0.0040 0.0039 0.0005 0.0017 -0.0001 0.0003 159. H14 (py) 0.0014 0.0132 -0.0008 0.0005 0.0052 -0.0002 0.0000 0.0000 160. H14 (pz) 0.0039 -0.0009 -0.0142 0.0027 -0.0009 -0.0061 0.0006 0.0000 161. H15 (S) 0.2484 0.2067 0.1335 0.1099 0.0727 0.0572 -0.0033 0.0073 162. H15 (S) 0.0976 0.0736 0.0509 0.0353 0.0294 0.0204 -0.0012 0.0029 163. H15 (px) -0.0037 -0.0109 -0.0070 -0.0024 -0.0040 -0.0027 0.0003 -0.0001 164. H15 (py) -0.0112 0.0030 -0.0069 -0.0055 0.0019 -0.0029 0.0002 -0.0003 165. H15 (pz) -0.0062 -0.0059 0.0098 -0.0026 -0.0021 0.0041 -0.0005 -0.0001 166. H16 (S) 0.0324 -0.3235 0.1263 0.0244 -0.1304 0.0487 -0.0047 0.0017 167. H16 (S) 0.0167 -0.1281 0.0512 0.0067 -0.0486 0.0186 -0.0024 0.0014 168. H16 (px) 0.0108 0.0040 -0.0003 0.0040 0.0015 0.0001 0.0002 0.0003 169. H16 (py) 0.0040 -0.0110 0.0090 0.0030 -0.0049 0.0035 -0.0003 0.0001 170. H16 (pz) -0.0004 0.0082 0.0102 -0.0005 0.0034 0.0043 -0.0004 0.0001 171. H17 (S) -0.0052 0.0020 0.0041 -0.0127 0.0005 0.0027 -0.0008 0.0001 172. H17 (S) -0.0010 0.0003 -0.0025 -0.0033 -0.0011 -0.0025 -0.0000 -0.0002 173. H17 (px) 0.0000 0.0002 -0.0001 0.0001 -0.0001 -0.0000 0.0000 -0.0000 174. H17 (py) 0.0000 -0.0000 0.0002 0.0003 -0.0002 0.0003 0.0000 -0.0000 175. H17 (pz) 0.0007 -0.0005 -0.0004 0.0010 -0.0002 -0.0004 0.0001 -0.0000 176. H18 (S) 0.0264 -0.0099 -0.0386 -0.0003 -0.0040 -0.0117 0.0095 -0.0132 177. H18 (S) 0.0273 -0.0050 -0.0487 0.0047 -0.0030 -0.0181 0.0053 -0.0042 178. H18 (px) -0.0065 0.0027 0.0013 -0.0027 0.0012 0.0005 -0.0001 -0.0003 179. H18 (py) 0.0041 -0.0021 -0.0009 0.0017 -0.0014 -0.0002 0.0000 0.0001 180. H18 (pz) 0.0014 -0.0006 -0.0025 0.0004 0.0000 -0.0014 -0.0002 0.0008 AO 153 154 155 156 157 158 159 160 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0003 0.0000 0.0003 0.0002 0.0022 -0.0001 -0.0003 -0.0002 2. C 1 (S) -0.0008 0.0001 -0.0008 0.0009 -0.0037 -0.0005 0.0002 0.0004 3. C 1 (S) -0.0003 -0.0012 -0.0014 -0.0081 -0.0060 -0.0007 0.0002 0.0003 4. C 1 (px) -0.0012 -0.0001 -0.0012 0.0070 -0.0020 -0.0011 -0.0001 0.0007 5. C 1 (py) 0.0002 -0.0008 0.0003 -0.0041 0.0059 0.0001 -0.0001 -0.0000 6. C 1 (pz) -0.0004 -0.0004 -0.0003 -0.0025 -0.0041 0.0004 -0.0000 0.0001 7. C 1 (px) 0.0006 -0.0002 0.0005 -0.0043 -0.0023 0.0000 0.0002 -0.0001 8. C 1 (py) -0.0006 -0.0002 0.0001 -0.0025 -0.0032 -0.0001 0.0001 0.0000 9. C 1 (pz) -0.0005 -0.0003 -0.0004 -0.0026 -0.0056 0.0002 0.0001 0.0001 10. C 1 (d5) 0.0000 0.0001 -0.0001 -0.0001 -0.0004 -0.0000 -0.0000 -0.0000 11. C 1 (d2) -0.0002 0.0001 0.0001 0.0006 -0.0037 0.0002 0.0000 -0.0000 12. C 1 (d3) 0.0000 0.0000 0.0000 -0.0006 -0.0003 0.0000 0.0000 -0.0000 13. C 1 (d4) -0.0002 -0.0002 -0.0000 0.0015 0.0000 0.0001 -0.0000 0.0001 14. C 1 (d1) -0.0003 0.0005 0.0005 -0.0012 0.0000 0.0001 -0.0000 -0.0001 15. C 2 (S) -0.0013 -0.0049 0.0053 0.0049 0.0042 0.0009 -0.0002 0.0001 16. C 2 (S) 0.0022 0.0083 -0.0094 -0.0248 -0.0118 -0.0031 0.0008 -0.0013 17. C 2 (S) 0.0022 0.0064 -0.0089 0.0064 -0.0161 -0.0025 0.0010 0.0020 18. C 2 (px) 0.0045 0.0063 -0.0095 -0.0400 -0.0322 -0.0068 0.0033 0.0011 19. C 2 (py) 0.0004 -0.0106 -0.0039 0.0055 0.0032 0.0039 -0.0008 -0.0002 20. C 2 (pz) 0.0050 -0.0016 0.0059 0.0278 0.0532 0.0019 -0.0002 -0.0018 21. C 2 (px) 0.0020 0.0031 -0.0037 -0.0292 -0.0220 -0.0029 0.0014 0.0010 22. C 2 (py) 0.0009 -0.0028 -0.0011 0.0042 0.0032 0.0017 0.0004 -0.0002 23. C 2 (pz) 0.0015 -0.0011 0.0032 -0.0065 0.0159 0.0012 -0.0002 -0.0019 24. C 2 (d5) 0.0003 -0.0000 0.0002 0.0092 0.0077 -0.0002 0.0001 0.0001 25. C 2 (d2) -0.0003 -0.0001 0.0004 -0.0167 -0.0051 0.0004 -0.0002 -0.0008 26. C 2 (d3) 0.0001 0.0005 0.0002 0.0063 0.0030 -0.0002 -0.0000 0.0003 27. C 2 (d4) 0.0002 0.0008 0.0005 0.0023 -0.0003 0.0001 0.0005 0.0004 28. C 2 (d1) 0.0002 0.0006 0.0009 -0.0009 0.0000 0.0004 0.0005 -0.0004 29. C 3 (S) -0.0000 0.0011 0.0017 0.0046 0.0046 -0.0004 0.0001 0.0004 30. C 3 (S) -0.0009 -0.0032 -0.0038 -0.0123 -0.0129 0.0009 -0.0007 -0.0007 31. C 3 (S) -0.0018 -0.0057 -0.0029 -0.0320 -0.0133 0.0013 -0.0022 -0.0016 32. C 3 (px) -0.0011 -0.0017 -0.0015 -0.0075 -0.0084 0.0003 -0.0008 -0.0006 33. C 3 (py) 0.0024 0.0064 0.0078 0.0276 0.0167 -0.0018 0.0015 0.0007 34. C 3 (pz) 0.0007 -0.0026 -0.0020 0.0066 -0.0065 0.0011 -0.0012 0.0002 35. C 3 (px) -0.0002 -0.0003 0.0001 0.0157 0.0038 0.0003 0.0004 0.0005 36. C 3 (py) 0.0013 0.0027 0.0009 0.0197 0.0041 -0.0006 0.0008 0.0011 37. C 3 (pz) 0.0001 -0.0011 -0.0005 0.0035 -0.0037 0.0002 -0.0008 0.0001 38. C 3 (d5) 0.0000 -0.0002 0.0001 0.0020 0.0024 0.0001 -0.0001 0.0000 39. C 3 (d2) 0.0001 0.0000 -0.0001 -0.0013 -0.0029 -0.0000 -0.0001 -0.0001 40. C 3 (d3) -0.0002 0.0000 0.0000 -0.0012 -0.0023 -0.0001 -0.0000 0.0001 41. C 3 (d4) -0.0001 -0.0003 0.0004 -0.0008 0.0021 -0.0001 0.0001 -0.0000 42. C 3 (d1) -0.0001 -0.0001 0.0007 0.0024 0.0005 0.0003 -0.0002 -0.0001 43. C 4 (S) -0.0002 -0.0002 -0.0003 0.0008 0.0001 0.0000 -0.0002 0.0001 44. C 4 (S) 0.0004 0.0008 0.0005 -0.0030 -0.0005 -0.0002 0.0003 -0.0002 45. C 4 (S) 0.0011 0.0011 0.0010 -0.0048 0.0044 0.0002 0.0004 -0.0004 46. C 4 (px) 0.0004 0.0010 0.0010 -0.0016 -0.0012 -0.0001 0.0002 -0.0001 47. C 4 (py) -0.0003 0.0011 0.0003 0.0055 -0.0017 -0.0002 0.0001 -0.0001 48. C 4 (pz) -0.0005 0.0003 -0.0009 -0.0061 -0.0058 -0.0001 -0.0001 -0.0001 49. C 4 (px) 0.0001 0.0005 0.0003 0.0144 0.0045 0.0000 0.0001 0.0011 50. C 4 (py) -0.0008 0.0002 -0.0005 -0.0012 -0.0046 -0.0002 0.0002 -0.0002 51. C 4 (pz) -0.0004 -0.0000 -0.0005 -0.0027 -0.0016 -0.0002 -0.0001 0.0001 52. C 4 (d5) 0.0001 0.0000 -0.0000 0.0003 -0.0004 -0.0000 -0.0000 -0.0000 53. C 4 (d2) -0.0000 -0.0000 -0.0001 -0.0003 0.0003 0.0000 -0.0000 0.0000 54. C 4 (d3) 0.0000 0.0000 0.0000 -0.0004 0.0005 -0.0000 0.0000 0.0000 55. C 4 (d4) 0.0001 0.0002 0.0002 0.0005 0.0005 -0.0000 0.0000 -0.0000 56. C 4 (d1) 0.0000 0.0000 0.0001 -0.0002 0.0002 0.0000 0.0000 -0.0000 57. O 5 (S) -0.0000 0.0003 0.0002 -0.0001 -0.0009 -0.0000 -0.0002 -0.0000 58. O 5 (S) -0.0000 -0.0005 -0.0004 -0.0008 0.0009 -0.0001 0.0002 0.0001 59. O 5 (S) -0.0002 -0.0006 -0.0004 0.0042 0.0014 -0.0002 0.0005 0.0004 60. O 5 (px) 0.0008 0.0015 0.0010 0.0016 0.0083 -0.0009 0.0011 0.0004 61. O 5 (py) -0.0016 -0.0032 -0.0036 -0.0081 -0.0012 0.0006 -0.0011 0.0004 62. O 5 (pz) -0.0003 0.0008 -0.0004 -0.0068 0.0103 -0.0006 0.0008 0.0004 63. O 5 (px) 0.0004 0.0014 0.0010 0.0054 0.0062 -0.0005 0.0010 0.0004 64. O 5 (py) -0.0012 -0.0027 -0.0025 -0.0066 0.0002 0.0006 -0.0009 0.0001 65. O 5 (pz) -0.0002 0.0007 -0.0003 -0.0074 0.0070 -0.0005 0.0007 0.0002 66. O 5 (d5) -0.0000 -0.0001 -0.0001 -0.0003 0.0001 -0.0000 -0.0000 0.0000 67. O 5 (d2) 0.0000 -0.0001 -0.0000 0.0002 0.0001 0.0000 -0.0000 0.0000 68. O 5 (d3) -0.0000 -0.0001 -0.0000 0.0001 -0.0002 0.0000 -0.0000 -0.0000 69. O 5 (d4) 0.0000 -0.0000 -0.0000 0.0004 0.0002 0.0000 0.0000 0.0000 70. O 5 (d1) 0.0000 0.0001 0.0001 0.0001 0.0001 -0.0000 -0.0000 -0.0000 71. O 6 (S) 0.0003 -0.0003 -0.0000 0.0016 -0.0023 -0.0000 0.0000 -0.0001 72. O 6 (S) -0.0002 0.0006 0.0004 -0.0014 0.0051 0.0001 -0.0002 -0.0001 73. O 6 (S) -0.0005 0.0006 0.0003 -0.0126 0.0041 0.0000 -0.0006 -0.0005 74. O 6 (px) -0.0019 -0.0036 -0.0021 -0.0089 0.0059 0.0006 -0.0007 0.0004 75. O 6 (py) 0.0026 0.0030 -0.0012 0.0050 -0.0136 -0.0002 0.0001 0.0004 76. O 6 (pz) 0.0004 0.0002 0.0010 0.0093 -0.0207 -0.0000 -0.0010 0.0001 77. O 6 (px) -0.0013 -0.0022 -0.0009 -0.0050 0.0049 0.0003 -0.0005 0.0002 78. O 6 (py) 0.0017 0.0017 -0.0011 0.0021 -0.0103 -0.0001 0.0000 0.0001 79. O 6 (pz) 0.0002 0.0004 0.0008 0.0037 -0.0146 -0.0001 -0.0006 -0.0000 80. O 6 (d5) 0.0000 -0.0000 -0.0000 0.0002 -0.0002 0.0000 -0.0000 0.0000 81. O 6 (d2) -0.0000 -0.0000 -0.0001 -0.0008 0.0005 0.0000 0.0000 -0.0000 82. O 6 (d3) 0.0000 0.0001 0.0000 0.0001 0.0006 -0.0000 0.0000 0.0000 83. O 6 (d4) 0.0001 0.0003 0.0002 0.0007 -0.0001 -0.0001 0.0001 0.0000 84. O 6 (d1) -0.0001 -0.0000 0.0000 -0.0004 0.0000 -0.0000 -0.0000 -0.0001 85. O 7 (S) 0.0001 -0.0011 -0.0004 0.0057 -0.0003 -0.0001 -0.0001 0.0002 86. O 7 (S) 0.0001 0.0017 0.0016 -0.0110 0.0013 0.0008 0.0001 -0.0004 87. O 7 (S) 0.0011 0.0008 0.0027 -0.0262 0.0020 0.0016 0.0006 -0.0012 88. O 7 (px) 0.0002 0.0044 0.0032 -0.0192 0.0016 0.0010 -0.0002 -0.0012 89. O 7 (py) -0.0049 0.0060 0.0033 -0.0043 -0.0024 -0.0001 -0.0004 -0.0000 90. O 7 (pz) -0.0031 0.0025 0.0009 0.0016 -0.0431 0.0027 0.0003 -0.0009 91. O 7 (px) 0.0007 0.0014 0.0023 -0.0139 0.0031 0.0008 0.0000 -0.0008 92. O 7 (py) -0.0030 0.0042 0.0023 -0.0063 -0.0013 -0.0004 -0.0002 -0.0001 93. O 7 (pz) -0.0020 0.0016 0.0000 0.0003 -0.0318 0.0016 0.0003 -0.0005 94. O 7 (d5) 0.0001 -0.0001 0.0001 0.0010 0.0006 0.0001 0.0000 -0.0000 95. O 7 (d2) 0.0001 0.0002 0.0001 -0.0005 0.0008 -0.0000 -0.0000 -0.0001 96. O 7 (d3) -0.0001 0.0002 0.0001 0.0009 -0.0004 0.0001 -0.0000 -0.0000 97. O 7 (d4) 0.0001 0.0001 -0.0002 -0.0001 -0.0005 -0.0002 0.0001 0.0000 98. O 7 (d1) 0.0000 0.0002 -0.0001 -0.0005 -0.0003 0.0000 0.0000 -0.0000 99. O 8 (S) 0.0000 -0.0001 -0.0002 0.0002 0.0004 -0.0000 -0.0000 0.0000 100. O 8 (S) -0.0000 0.0002 0.0003 0.0000 0.0000 0.0001 0.0000 -0.0001 101. O 8 (S) -0.0001 0.0001 0.0007 -0.0009 -0.0008 0.0002 0.0001 -0.0001 102. O 8 (px) -0.0004 0.0024 0.0016 -0.0056 -0.0069 0.0004 0.0002 -0.0003 103. O 8 (py) -0.0000 -0.0010 -0.0009 0.0040 -0.0067 0.0004 0.0001 -0.0002 104. O 8 (pz) 0.0005 0.0003 0.0008 0.0001 0.0156 -0.0005 -0.0000 0.0001 105. O 8 (px) -0.0005 0.0017 0.0011 -0.0037 -0.0046 0.0003 0.0001 -0.0002 106. O 8 (py) 0.0001 -0.0008 -0.0007 0.0032 -0.0044 0.0002 0.0001 -0.0001 107. O 8 (pz) 0.0005 0.0002 0.0007 0.0007 0.0127 -0.0004 -0.0000 0.0001 108. O 8 (d5) 0.0000 -0.0000 0.0000 -0.0000 0.0003 -0.0000 -0.0000 0.0000 109. O 8 (d2) 0.0000 0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 110. O 8 (d3) 0.0000 -0.0000 0.0000 -0.0000 0.0003 0.0000 0.0000 -0.0000 111. O 8 (d4) -0.0000 0.0001 0.0000 0.0001 -0.0002 -0.0000 0.0000 0.0000 112. O 8 (d1) -0.0000 0.0000 0.0000 -0.0000 -0.0003 0.0000 0.0000 -0.0000 113. C 9 (S) 0.0000 -0.0001 -0.0000 -0.0005 -0.0005 0.0000 -0.0000 -0.0000 114. C 9 (S) -0.0000 0.0004 -0.0001 0.0001 0.0014 -0.0000 0.0000 -0.0000 115. C 9 (S) 0.0001 0.0006 0.0003 0.0128 0.0055 0.0000 0.0001 0.0009 116. C 9 (px) -0.0001 -0.0000 -0.0000 0.0038 0.0024 -0.0001 0.0002 0.0001 117. C 9 (py) 0.0001 0.0000 0.0001 -0.0011 0.0000 -0.0001 0.0001 -0.0000 118. C 9 (pz) -0.0000 -0.0000 0.0002 0.0020 0.0003 0.0000 -0.0001 0.0000 119. C 9 (px) -0.0001 -0.0004 -0.0002 0.0069 0.0026 0.0001 -0.0001 0.0004 120. C 9 (py) 0.0000 0.0002 0.0002 -0.0026 -0.0002 -0.0001 -0.0000 -0.0002 121. C 9 (pz) -0.0001 0.0003 0.0002 0.0033 -0.0001 0.0000 -0.0000 0.0001 122. C 9 (d5) -0.0000 0.0000 -0.0000 -0.0003 -0.0002 -0.0000 0.0000 -0.0000 123. C 9 (d2) -0.0000 0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 124. C 9 (d3) 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0000 125. C 9 (d4) -0.0000 0.0001 0.0000 0.0003 -0.0000 -0.0000 0.0000 0.0000 126. C 9 (d1) -0.0000 0.0000 0.0000 -0.0002 -0.0002 0.0000 -0.0000 -0.0000 127. H10 (S) -0.0000 0.0003 -0.0002 -0.0023 -0.0004 -0.0001 0.0001 -0.0001 128. H10 (S) -0.0001 -0.0000 -0.0002 -0.0004 -0.0029 0.0000 -0.0001 -0.0000 129. H10 (px) -0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 130. H10 (py) 0.0000 -0.0000 0.0000 -0.0001 0.0001 0.0000 0.0000 0.0000 131. H10 (pz) 0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 132. H11 (S) -0.0000 0.0002 -0.0001 -0.0004 -0.0009 0.0001 -0.0002 -0.0000 133. H11 (S) 0.0000 -0.0003 -0.0002 0.0010 0.0005 0.0000 -0.0002 0.0000 134. H11 (px) -0.0000 0.0000 -0.0000 0.0001 0.0002 -0.0000 -0.0000 0.0000 135. H11 (py) 0.0000 0.0000 -0.0000 -0.0001 -0.0001 0.0000 -0.0000 -0.0000 136. H11 (pz) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 137. H12 (S) 0.0002 0.0000 0.0001 -0.0005 0.0012 -0.0000 0.0001 -0.0000 138. H12 (S) 0.0001 -0.0005 -0.0002 -0.0013 0.0005 0.0001 -0.0000 0.0000 139. H12 (px) -0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 140. H12 (py) -0.0000 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 141. H12 (pz) 0.0000 -0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 142. C13 (S) -0.0004 -0.0015 0.0014 -0.0718 -0.0027 0.0006 0.0001 -0.0123 143. C13 (S) 0.0002 0.0014 -0.0010 0.1404 0.0127 -0.0013 0.0001 0.0177 144. C13 (S) -0.0003 0.0011 0.0003 0.0847 0.0105 -0.0005 0.0002 0.0096 145. C13 (px) 0.0014 -0.0093 0.0141 0.0296 0.0200 0.0104 0.0014 0.0039 146. C13 (py) 0.0118 0.0116 0.0022 -0.0023 -0.0034 0.0013 0.0132 -0.0009 147. C13 (pz) 0.0001 -0.0013 0.0009 -0.3454 -0.1307 0.0040 -0.0008 -0.0142 148. C13 (px) 0.0005 -0.0032 0.0050 0.0176 0.0041 0.0039 0.0005 0.0027 149. C13 (py) 0.0042 0.0045 0.0010 -0.0065 -0.0015 0.0005 0.0052 -0.0009 150. C13 (pz) 0.0001 -0.0003 0.0005 -0.1444 -0.0530 0.0017 -0.0002 -0.0061 151. C13 (d5) 0.0001 -0.0000 0.0003 0.0146 0.0066 -0.0001 0.0000 0.0006 152. C13 (d2) -0.0002 -0.0004 0.0003 -0.0020 -0.0018 0.0003 0.0000 0.0000 153. C13 (d3) 0.0005 0.0003 0.0001 0.0003 0.0006 0.0001 0.0004 -0.0000 154. C13 (d4) 0.0003 0.0009 -0.0002 0.0009 0.0001 -0.0003 0.0004 -0.0000 155. C13 (d1) 0.0001 -0.0002 0.0008 0.0004 0.0008 0.0004 0.0001 0.0000 156. H14 (S) 0.0003 0.0009 0.0004 0.3708 0.1251 -0.0032 0.0007 0.0211 157. H14 (S) 0.0006 0.0001 0.0008 0.1251 0.0540 -0.0010 0.0003 0.0057 158. H14 (px) 0.0001 -0.0003 0.0004 -0.0032 -0.0010 0.0003 0.0001 -0.0001 159. H14 (py) 0.0004 0.0004 0.0001 0.0007 0.0003 0.0001 0.0005 0.0000 160. H14 (pz) -0.0000 -0.0000 0.0000 0.0211 0.0057 -0.0001 0.0000 0.0016 161. H15 (S) 0.0068 0.0005 0.0101 -0.0302 -0.0268 0.0079 0.0073 0.0058 162. H15 (S) 0.0024 -0.0002 0.0043 -0.0305 -0.0109 0.0032 0.0026 -0.0001 163. H15 (px) -0.0003 -0.0003 -0.0002 -0.0001 0.0017 -0.0001 -0.0004 -0.0005 164. H15 (py) 0.0000 0.0003 -0.0003 -0.0003 0.0010 -0.0003 0.0001 -0.0006 165. H15 (pz) -0.0002 -0.0001 -0.0002 -0.0123 -0.0041 -0.0001 -0.0002 -0.0008 166. H16 (S) -0.0095 -0.0107 -0.0011 -0.0367 -0.0319 0.0007 -0.0109 0.0052 167. H16 (S) -0.0039 -0.0052 -0.0009 -0.0365 -0.0169 0.0007 -0.0043 -0.0004 168. H16 (px) 0.0001 -0.0001 0.0004 0.0006 0.0008 0.0003 0.0002 0.0000 169. H16 (py) -0.0003 -0.0004 0.0001 0.0008 -0.0018 0.0001 -0.0004 0.0008 170. H16 (pz) 0.0002 0.0002 0.0001 -0.0121 -0.0039 0.0001 0.0003 -0.0008 171. H17 (S) -0.0001 0.0006 -0.0003 -0.0046 -0.0056 -0.0001 -0.0000 -0.0002 172. H17 (S) 0.0001 0.0002 -0.0001 0.0024 -0.0017 -0.0000 -0.0001 0.0000 173. H17 (px) 0.0000 0.0000 0.0000 -0.0001 0.0001 -0.0000 0.0000 -0.0000 174. H17 (py) 0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 175. H17 (pz) 0.0000 -0.0001 0.0000 0.0004 0.0003 0.0000 -0.0000 0.0000 176. H18 (S) 0.0052 0.0025 0.0013 0.0484 0.0602 -0.0001 0.0001 -0.0007 177. H18 (S) 0.0019 0.0003 0.0017 0.0492 0.0379 -0.0002 0.0002 0.0013 178. H18 (px) 0.0001 0.0002 -0.0002 -0.0012 -0.0004 -0.0002 0.0001 -0.0001 179. H18 (py) -0.0000 -0.0003 -0.0001 0.0006 0.0004 0.0001 -0.0001 0.0000 180. H18 (pz) -0.0003 -0.0003 0.0002 0.0010 -0.0012 0.0000 -0.0000 0.0001 AO 161 162 163 164 165 166 167 168 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) 0.0036 0.0019 -0.0000 0.0000 -0.0001 -0.0014 0.0006 -0.0002 2. C 1 (S) -0.0143 -0.0094 -0.0000 0.0005 0.0005 0.0038 -0.0007 -0.0004 3. C 1 (S) -0.0117 -0.0079 -0.0005 0.0004 0.0007 0.0045 0.0035 -0.0007 4. C 1 (px) -0.0255 -0.0200 -0.0008 0.0013 0.0007 0.0075 -0.0040 -0.0008 5. C 1 (py) 0.0065 0.0054 0.0001 -0.0003 -0.0002 -0.0027 0.0070 -0.0000 6. C 1 (pz) -0.0001 -0.0007 -0.0002 0.0000 -0.0000 0.0007 0.0059 -0.0005 7. C 1 (px) 0.0074 0.0056 -0.0003 -0.0002 -0.0000 -0.0005 -0.0018 0.0001 8. C 1 (py) -0.0005 -0.0024 -0.0005 0.0002 0.0002 0.0021 -0.0023 0.0002 9. C 1 (pz) 0.0008 -0.0020 -0.0003 0.0000 0.0001 0.0011 0.0018 -0.0002 10. C 1 (d5) -0.0004 0.0001 0.0001 0.0000 -0.0000 -0.0007 0.0005 -0.0001 11. C 1 (d2) 0.0012 -0.0011 -0.0001 0.0000 0.0000 -0.0002 0.0013 -0.0001 12. C 1 (d3) 0.0006 0.0009 0.0001 -0.0000 -0.0000 -0.0003 0.0005 -0.0000 13. C 1 (d4) -0.0004 -0.0016 -0.0002 0.0000 0.0000 0.0017 -0.0009 0.0002 14. C 1 (d1) 0.0033 0.0022 0.0000 -0.0000 -0.0000 -0.0003 -0.0023 0.0003 15. C 2 (S) 0.0109 0.0123 0.0011 -0.0005 -0.0000 0.0083 0.0071 0.0019 16. C 2 (S) -0.0375 -0.0267 -0.0019 0.0020 0.0011 -0.0275 -0.0171 -0.0038 17. C 2 (S) -0.0015 -0.0329 -0.0028 -0.0011 -0.0000 -0.0124 -0.0147 -0.0033 18. C 2 (px) -0.0298 -0.0310 -0.0069 0.0027 0.0020 -0.0399 -0.0288 -0.0069 19. C 2 (py) 0.0221 0.0015 0.0032 -0.0029 -0.0010 0.0196 0.0342 0.0029 20. C 2 (pz) 0.0049 0.0089 0.0022 -0.0010 -0.0017 -0.0064 -0.0096 0.0033 21. C 2 (px) 0.0099 -0.0066 -0.0045 -0.0001 0.0011 -0.0001 -0.0119 -0.0029 22. C 2 (py) 0.0234 0.0048 0.0010 -0.0012 -0.0008 -0.0159 0.0022 0.0018 23. C 2 (pz) 0.0015 0.0103 0.0010 0.0001 -0.0002 -0.0006 0.0005 0.0015 24. C 2 (d5) -0.0079 -0.0019 0.0006 0.0004 -0.0002 -0.0081 -0.0035 0.0002 25. C 2 (d2) 0.0069 0.0046 -0.0000 -0.0003 0.0004 0.0053 0.0025 0.0003 26. C 2 (d3) -0.0010 0.0007 -0.0000 0.0001 -0.0002 -0.0028 -0.0025 -0.0000 27. C 2 (d4) 0.0144 0.0036 -0.0010 -0.0002 -0.0004 -0.0073 -0.0064 0.0003 28. C 2 (d1) 0.0103 0.0055 -0.0001 0.0002 -0.0002 -0.0164 -0.0051 0.0005 29. C 3 (S) 0.0028 0.0040 -0.0006 -0.0000 -0.0001 -0.0097 -0.0061 0.0002 30. C 3 (S) -0.0068 -0.0125 0.0015 -0.0006 0.0007 0.0262 0.0177 -0.0003 31. C 3 (S) -0.0214 -0.0040 0.0023 -0.0010 0.0015 0.0618 0.0389 -0.0002 32. C 3 (px) -0.0091 -0.0096 0.0012 0.0001 0.0009 0.0093 0.0132 0.0003 33. C 3 (py) 0.0146 0.0033 -0.0017 0.0012 -0.0005 -0.0437 -0.0471 0.0004 34. C 3 (pz) -0.0043 0.0115 -0.0000 0.0000 -0.0005 0.0116 0.0091 0.0000 35. C 3 (px) -0.0024 0.0049 -0.0002 0.0009 -0.0008 -0.0140 0.0004 0.0000 36. C 3 (py) 0.0117 -0.0008 -0.0010 -0.0001 -0.0008 -0.0258 -0.0182 -0.0001 37. C 3 (pz) -0.0077 0.0034 0.0001 0.0003 0.0000 0.0107 0.0044 -0.0002 38. C 3 (d5) -0.0003 -0.0018 0.0003 -0.0002 -0.0000 0.0014 0.0011 0.0001 39. C 3 (d2) -0.0001 0.0017 -0.0002 0.0001 0.0000 -0.0001 -0.0009 -0.0001 40. C 3 (d3) -0.0019 0.0017 -0.0002 0.0003 0.0001 0.0005 -0.0001 -0.0002 41. C 3 (d4) -0.0024 0.0050 -0.0003 0.0005 -0.0001 0.0007 0.0007 -0.0000 42. C 3 (d1) 0.0023 0.0012 0.0002 -0.0002 -0.0001 0.0024 -0.0004 0.0003 43. C 4 (S) -0.0023 -0.0004 -0.0001 0.0001 0.0001 0.0021 0.0013 0.0002 44. C 4 (S) 0.0026 -0.0005 0.0001 -0.0000 0.0000 -0.0057 -0.0029 -0.0004 45. C 4 (S) 0.0130 0.0112 0.0009 -0.0004 -0.0004 -0.0140 0.0012 -0.0001 46. C 4 (px) 0.0035 -0.0023 0.0002 -0.0002 0.0001 -0.0061 -0.0040 -0.0002 47. C 4 (py) -0.0033 -0.0114 -0.0002 0.0003 0.0003 0.0007 -0.0115 0.0002 48. C 4 (pz) -0.0025 0.0032 -0.0004 0.0002 0.0002 0.0039 0.0014 0.0001 49. C 4 (px) 0.0048 -0.0033 -0.0004 -0.0006 -0.0005 0.0038 0.0007 -0.0001 50. C 4 (py) -0.0075 -0.0095 -0.0002 0.0006 0.0005 -0.0020 -0.0049 -0.0000 51. C 4 (pz) -0.0034 -0.0030 -0.0004 -0.0000 0.0002 0.0066 0.0004 -0.0000 52. C 4 (d5) -0.0003 0.0005 -0.0000 0.0000 0.0000 -0.0002 -0.0003 0.0000 53. C 4 (d2) 0.0001 -0.0001 0.0000 -0.0000 0.0000 0.0003 0.0005 0.0000 54. C 4 (d3) 0.0002 0.0003 -0.0000 0.0000 -0.0000 -0.0002 -0.0000 0.0000 55. C 4 (d4) -0.0001 0.0007 -0.0001 0.0001 -0.0000 -0.0007 -0.0015 -0.0000 56. C 4 (d1) 0.0009 -0.0001 0.0000 -0.0000 -0.0000 -0.0007 -0.0001 0.0000 57. O 5 (S) 0.0005 -0.0023 0.0003 -0.0003 0.0003 0.0015 -0.0003 0.0004 58. O 5 (S) -0.0023 0.0050 -0.0005 0.0005 -0.0003 -0.0018 0.0027 -0.0005 59. O 5 (S) -0.0031 0.0108 -0.0012 0.0013 -0.0007 -0.0132 0.0013 -0.0004 60. O 5 (px) 0.0003 0.0146 -0.0018 0.0015 -0.0007 -0.0141 -0.0131 -0.0006 61. O 5 (py) -0.0041 -0.0070 0.0014 -0.0014 0.0005 0.0179 0.0279 0.0006 62. O 5 (pz) 0.0001 -0.0126 0.0001 -0.0001 0.0003 -0.0047 -0.0018 -0.0003 63. O 5 (px) 0.0024 0.0095 -0.0013 0.0012 -0.0006 -0.0166 -0.0109 -0.0003 64. O 5 (py) -0.0032 -0.0046 0.0014 -0.0011 0.0003 0.0156 0.0227 0.0005 65. O 5 (pz) 0.0014 -0.0087 0.0001 -0.0001 0.0002 -0.0044 -0.0014 -0.0002 66. O 5 (d5) -0.0004 -0.0002 0.0000 -0.0000 0.0000 0.0002 0.0006 0.0000 67. O 5 (d2) 0.0000 0.0004 -0.0000 0.0000 -0.0000 0.0002 0.0002 -0.0000 68. O 5 (d3) -0.0001 0.0003 0.0000 0.0000 -0.0000 0.0002 0.0003 0.0000 69. O 5 (d4) 0.0001 -0.0002 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 70. O 5 (d1) 0.0001 -0.0003 0.0000 -0.0000 0.0000 -0.0006 -0.0003 0.0000 71. O 6 (S) 0.0028 -0.0053 0.0003 -0.0003 0.0002 -0.0025 -0.0018 -0.0001 72. O 6 (S) -0.0079 0.0100 -0.0003 0.0006 -0.0004 0.0038 0.0030 -0.0000 73. O 6 (S) -0.0118 0.0146 -0.0006 0.0006 -0.0002 0.0140 0.0065 -0.0002 74. O 6 (px) -0.0211 0.0424 -0.0019 0.0027 -0.0013 0.0151 0.0265 -0.0003 75. O 6 (py) 0.0145 -0.0118 -0.0004 -0.0022 -0.0001 -0.0125 -0.0169 -0.0009 76. O 6 (pz) -0.0062 0.0212 -0.0018 0.0022 -0.0001 -0.0031 -0.0119 -0.0004 77. O 6 (px) -0.0136 0.0281 -0.0013 0.0018 -0.0009 0.0110 0.0166 -0.0001 78. O 6 (py) 0.0082 -0.0098 -0.0001 -0.0014 0.0001 -0.0080 -0.0100 -0.0006 79. O 6 (pz) -0.0027 0.0152 -0.0013 0.0015 -0.0000 -0.0036 -0.0090 -0.0003 80. O 6 (d5) -0.0003 0.0009 -0.0000 0.0000 -0.0000 0.0002 0.0001 -0.0000 81. O 6 (d2) 0.0003 -0.0001 0.0000 -0.0000 -0.0000 0.0003 0.0007 0.0000 82. O 6 (d3) 0.0001 -0.0007 0.0000 -0.0001 -0.0000 -0.0002 -0.0001 -0.0000 83. O 6 (d4) 0.0009 -0.0011 -0.0000 -0.0001 0.0000 -0.0013 -0.0019 -0.0000 84. O 6 (d1) -0.0007 -0.0011 0.0001 0.0000 0.0001 0.0006 0.0002 0.0000 85. O 7 (S) -0.0120 -0.0089 -0.0000 0.0004 0.0001 0.0054 -0.0025 -0.0002 86. O 7 (S) 0.0271 0.0201 -0.0003 -0.0006 -0.0002 -0.0121 0.0051 0.0007 87. O 7 (S) 0.0520 0.0341 -0.0008 -0.0013 -0.0004 -0.0207 0.0048 0.0017 88. O 7 (px) 0.0430 0.0379 0.0007 -0.0011 -0.0008 -0.0187 -0.0004 0.0009 89. O 7 (py) 0.0116 0.0056 -0.0015 0.0013 0.0004 0.0008 -0.0334 0.0025 90. O 7 (pz) 0.0068 -0.0120 -0.0014 0.0011 0.0004 -0.0048 0.0104 -0.0018 91. O 7 (px) 0.0310 0.0268 0.0004 -0.0009 -0.0005 -0.0111 0.0015 0.0009 92. O 7 (py) 0.0050 0.0042 -0.0013 0.0011 0.0004 0.0014 -0.0240 0.0015 93. O 7 (pz) 0.0039 -0.0099 -0.0012 0.0008 0.0003 -0.0039 0.0072 -0.0015 94. O 7 (d5) 0.0010 0.0005 0.0000 -0.0000 -0.0001 -0.0007 0.0004 0.0000 95. O 7 (d2) 0.0002 0.0006 0.0000 -0.0000 -0.0000 -0.0001 -0.0005 0.0000 96. O 7 (d3) 0.0001 -0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 97. O 7 (d4) -0.0024 -0.0013 -0.0001 0.0001 0.0001 -0.0007 -0.0001 -0.0002 98. O 7 (d1) 0.0009 0.0008 0.0000 -0.0000 -0.0000 -0.0009 0.0001 -0.0000 99. O 8 (S) -0.0012 -0.0005 -0.0000 0.0000 -0.0000 0.0001 0.0006 -0.0001 100. O 8 (S) 0.0016 0.0011 -0.0000 0.0000 -0.0000 -0.0007 -0.0010 0.0002 101. O 8 (S) 0.0060 0.0025 -0.0005 0.0000 -0.0001 -0.0007 -0.0027 0.0003 102. O 8 (px) 0.0155 0.0141 0.0010 -0.0004 -0.0001 -0.0045 -0.0032 0.0004 103. O 8 (py) -0.0040 -0.0084 -0.0006 -0.0000 0.0002 0.0028 -0.0010 0.0002 104. O 8 (pz) 0.0005 0.0050 0.0001 -0.0002 -0.0002 0.0007 -0.0118 0.0011 105. O 8 (px) 0.0105 0.0093 0.0006 -0.0002 -0.0001 -0.0028 -0.0017 0.0002 106. O 8 (py) -0.0032 -0.0065 -0.0005 0.0000 0.0001 0.0018 -0.0005 0.0000 107. O 8 (pz) 0.0000 0.0039 0.0001 -0.0001 -0.0002 0.0003 -0.0092 0.0008 108. O 8 (d5) -0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 109. O 8 (d2) 0.0001 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0003 0.0000 110. O 8 (d3) 0.0001 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 111. O 8 (d4) 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 112. O 8 (d1) 0.0002 0.0002 0.0000 -0.0000 0.0000 -0.0001 -0.0002 0.0000 113. C 9 (S) 0.0001 -0.0001 -0.0000 -0.0000 0.0000 0.0002 0.0006 0.0000 114. C 9 (S) -0.0017 0.0002 -0.0000 0.0002 -0.0000 -0.0015 -0.0018 0.0000 115. C 9 (S) 0.0030 -0.0018 -0.0006 -0.0003 -0.0005 0.0051 -0.0023 0.0000 116. C 9 (px) -0.0020 -0.0016 -0.0002 0.0003 -0.0001 0.0005 -0.0039 -0.0001 117. C 9 (py) 0.0010 0.0021 -0.0000 0.0000 -0.0000 -0.0014 0.0004 -0.0002 118. C 9 (pz) -0.0006 -0.0003 0.0001 0.0000 -0.0000 0.0000 0.0006 -0.0000 119. C 9 (px) -0.0003 -0.0020 -0.0003 -0.0001 -0.0002 0.0058 0.0000 0.0000 120. C 9 (py) -0.0004 0.0028 0.0002 0.0001 0.0001 -0.0015 -0.0005 -0.0000 121. C 9 (pz) 0.0002 0.0006 -0.0001 0.0000 -0.0001 0.0001 -0.0006 -0.0001 122. C 9 (d5) -0.0002 0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0002 0.0000 123. C 9 (d2) -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0002 0.0000 124. C 9 (d3) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0002 -0.0001 -0.0000 125. C 9 (d4) 0.0002 -0.0003 -0.0000 -0.0000 0.0000 0.0000 -0.0005 0.0000 126. C 9 (d1) -0.0001 -0.0002 0.0000 0.0000 0.0000 0.0001 -0.0002 0.0000 127. H10 (S) -0.0004 0.0010 -0.0001 0.0001 0.0000 -0.0005 -0.0013 0.0000 128. H10 (S) -0.0009 0.0005 -0.0002 0.0001 0.0000 0.0012 0.0005 -0.0001 129. H10 (px) -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0000 130. H10 (py) 0.0002 0.0002 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 131. H10 (pz) -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 132. H11 (S) -0.0004 -0.0013 0.0002 -0.0002 0.0001 0.0003 0.0015 0.0001 133. H11 (S) -0.0013 -0.0021 0.0001 -0.0002 0.0001 0.0023 0.0007 0.0001 134. H11 (px) -0.0002 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0000 135. H11 (py) 0.0002 0.0002 0.0000 -0.0000 -0.0000 -0.0001 0.0002 0.0000 136. H11 (pz) 0.0001 0.0001 0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 137. H12 (S) 0.0003 0.0023 0.0000 0.0001 -0.0001 -0.0022 0.0009 -0.0001 138. H12 (S) 0.0015 0.0007 0.0001 -0.0002 -0.0000 0.0009 0.0039 -0.0001 139. H12 (px) -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0000 140. H12 (py) -0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 141. H12 (pz) -0.0001 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 142. C13 (S) -0.0715 -0.0027 0.0086 0.0078 0.0048 -0.0721 -0.0038 0.0009 143. C13 (S) 0.1391 0.0123 -0.0125 -0.0109 -0.0066 0.1389 0.0133 -0.0016 144. C13 (S) 0.0696 0.0048 -0.0065 -0.0053 -0.0038 0.0672 0.0038 -0.0007 145. C13 (px) 0.2484 0.0976 -0.0037 -0.0112 -0.0062 0.0324 0.0167 0.0108 146. C13 (py) 0.2067 0.0736 -0.0109 0.0030 -0.0059 -0.3235 -0.1281 0.0040 147. C13 (pz) 0.1335 0.0509 -0.0070 -0.0069 0.0098 0.1263 0.0512 -0.0003 148. C13 (px) 0.1099 0.0353 -0.0024 -0.0055 -0.0026 0.0244 0.0067 0.0040 149. C13 (py) 0.0727 0.0294 -0.0040 0.0019 -0.0021 -0.1304 -0.0486 0.0015 150. C13 (pz) 0.0572 0.0204 -0.0027 -0.0029 0.0041 0.0487 0.0186 0.0001 151. C13 (d5) -0.0033 -0.0012 0.0003 0.0002 -0.0005 -0.0047 -0.0024 0.0002 152. C13 (d2) 0.0073 0.0029 -0.0001 -0.0003 -0.0001 0.0017 0.0014 0.0003 153. C13 (d3) 0.0068 0.0024 -0.0003 0.0000 -0.0002 -0.0095 -0.0039 0.0001 154. C13 (d4) 0.0005 -0.0002 -0.0003 0.0003 -0.0001 -0.0107 -0.0052 -0.0001 155. C13 (d1) 0.0101 0.0043 -0.0002 -0.0003 -0.0002 -0.0011 -0.0009 0.0004 156. H14 (S) -0.0302 -0.0305 -0.0001 -0.0003 -0.0123 -0.0367 -0.0365 0.0006 157. H14 (S) -0.0268 -0.0109 0.0017 0.0010 -0.0041 -0.0319 -0.0169 0.0008 158. H14 (px) 0.0079 0.0032 -0.0001 -0.0003 -0.0001 0.0007 0.0007 0.0003 159. H14 (py) 0.0073 0.0026 -0.0004 0.0001 -0.0002 -0.0109 -0.0043 0.0002 160. H14 (pz) 0.0058 -0.0001 -0.0005 -0.0006 -0.0008 0.0052 -0.0004 0.0000 161. H15 (S) 0.3724 0.1233 -0.0162 -0.0130 -0.0068 -0.0358 -0.0314 0.0080 162. H15 (S) 0.1233 0.0516 -0.0046 -0.0033 -0.0019 -0.0290 -0.0119 0.0033 163. H15 (px) -0.0162 -0.0046 0.0010 0.0006 0.0003 0.0004 0.0019 -0.0001 164. H15 (py) -0.0130 -0.0033 0.0006 0.0009 0.0002 -0.0110 -0.0030 -0.0002 165. H15 (pz) -0.0068 -0.0019 0.0003 0.0002 0.0006 0.0041 0.0025 -0.0002 166. H16 (S) -0.0358 -0.0290 0.0004 -0.0110 0.0041 0.3747 0.1315 -0.0031 167. H16 (S) -0.0314 -0.0119 0.0019 -0.0030 0.0025 0.1315 0.0557 -0.0011 168. H16 (px) 0.0080 0.0033 -0.0001 -0.0002 -0.0002 -0.0031 -0.0011 0.0004 169. H16 (py) 0.0079 0.0008 -0.0006 -0.0010 -0.0001 0.0201 0.0056 -0.0001 170. H16 (pz) 0.0043 0.0024 -0.0001 0.0002 0.0003 -0.0066 -0.0016 0.0001 171. H17 (S) -0.0003 0.0042 -0.0002 0.0001 0.0001 -0.0002 -0.0011 -0.0000 172. H17 (S) -0.0011 0.0030 -0.0001 0.0002 -0.0001 -0.0010 -0.0012 0.0001 173. H17 (px) -0.0001 -0.0001 0.0000 0.0000 0.0000 -0.0006 -0.0002 0.0000 174. H17 (py) 0.0001 -0.0002 -0.0000 -0.0000 0.0000 0.0002 -0.0004 0.0000 175. H17 (pz) -0.0002 -0.0002 0.0000 -0.0000 -0.0000 0.0002 0.0001 0.0000 176. H18 (S) -0.0228 -0.0064 0.0022 0.0004 -0.0021 -0.0292 -0.0219 0.0018 177. H18 (S) -0.0095 -0.0013 0.0014 0.0002 -0.0018 -0.0203 -0.0131 0.0014 178. H18 (px) -0.0020 -0.0011 -0.0001 0.0002 0.0001 -0.0021 -0.0010 -0.0002 179. H18 (py) 0.0003 -0.0002 0.0001 -0.0001 -0.0000 0.0018 0.0014 0.0001 180. H18 (pz) 0.0001 0.0004 0.0000 0.0000 0.0000 0.0003 0.0007 0.0000 AO 169 170 171 172 173 174 175 176 ---------- ------- ------- ------- ------- ------- ------- ------- ------- 1. C 1 (S) -0.0003 -0.0003 0.0126 0.0111 0.0001 0.0009 0.0004 0.0016 2. C 1 (S) 0.0005 0.0002 -0.0408 -0.0265 0.0009 -0.0033 -0.0004 -0.0070 3. C 1 (S) 0.0005 0.0005 -0.0319 -0.0193 0.0011 -0.0035 0.0004 -0.0271 4. C 1 (px) 0.0007 -0.0003 0.0038 0.0001 -0.0013 0.0006 0.0002 -0.0050 5. C 1 (py) -0.0003 -0.0001 -0.0578 -0.0434 0.0010 -0.0073 -0.0017 0.0017 6. C 1 (pz) 0.0001 -0.0001 -0.0045 -0.0226 -0.0001 -0.0026 -0.0029 -0.0331 7. C 1 (px) 0.0004 0.0003 0.0085 0.0084 0.0002 -0.0002 -0.0004 0.0070 8. C 1 (py) 0.0001 0.0002 -0.0060 -0.0033 0.0005 -0.0008 0.0003 -0.0124 9. C 1 (pz) 0.0001 0.0001 -0.0067 -0.0107 0.0000 -0.0004 -0.0007 -0.0321 10. C 1 (d5) -0.0001 -0.0000 0.0099 0.0046 0.0000 -0.0003 -0.0004 0.0004 11. C 1 (d2) -0.0000 -0.0000 0.0014 0.0013 -0.0000 -0.0001 0.0000 -0.0093 12. C 1 (d3) -0.0000 0.0000 0.0153 0.0055 0.0000 -0.0004 -0.0010 0.0001 13. C 1 (d4) 0.0001 -0.0000 0.0028 0.0029 -0.0002 0.0008 0.0006 0.0004 14. C 1 (d1) -0.0000 0.0000 0.0012 0.0009 0.0003 0.0000 0.0000 -0.0001 15. C 2 (S) -0.0005 -0.0000 0.0026 -0.0020 -0.0002 0.0003 -0.0002 -0.0712 16. C 2 (S) -0.0001 0.0008 -0.0102 0.0003 -0.0004 0.0001 0.0010 0.1463 17. C 2 (S) 0.0020 -0.0002 0.0037 0.0022 -0.0000 -0.0000 -0.0004 0.0490 18. C 2 (px) 0.0025 0.0029 0.0074 0.0009 0.0004 -0.0002 -0.0012 -0.0494 19. C 2 (py) -0.0013 -0.0000 -0.0040 -0.0020 -0.0004 -0.0003 0.0008 -0.0181 20. C 2 (pz) -0.0001 -0.0014 -0.0150 0.0010 0.0009 0.0004 0.0015 0.3577 21. C 2 (px) 0.0029 0.0015 -0.0153 -0.0006 0.0006 0.0002 0.0012 -0.0279 22. C 2 (py) -0.0014 0.0004 0.0248 0.0088 -0.0001 -0.0002 -0.0013 0.0006 23. C 2 (pz) -0.0004 0.0000 -0.0016 0.0029 0.0001 0.0001 0.0005 0.1347 24. C 2 (d5) -0.0006 -0.0002 0.0021 0.0015 0.0001 0.0000 -0.0000 0.0184 25. C 2 (d2) 0.0001 0.0005 0.0002 0.0000 -0.0001 0.0001 0.0001 -0.0070 26. C 2 (d3) -0.0001 -0.0002 -0.0006 -0.0000 0.0000 -0.0000 0.0000 0.0037 27. C 2 (d4) 0.0002 0.0002 0.0007 0.0002 -0.0001 0.0002 0.0000 0.0009 28. C 2 (d1) -0.0009 0.0004 -0.0003 0.0003 0.0001 -0.0000 0.0000 -0.0011 29. C 3 (S) -0.0000 -0.0000 0.0016 0.0019 -0.0007 0.0004 -0.0005 0.0126 30. C 3 (S) 0.0000 0.0002 -0.0070 -0.0068 0.0000 -0.0003 0.0009 -0.0408 31. C 3 (S) 0.0011 -0.0001 -0.0271 -0.0077 -0.0010 -0.0004 0.0029 -0.0319 32. C 3 (px) -0.0005 0.0002 0.0050 0.0084 0.0025 -0.0001 -0.0007 -0.0038 33. C 3 (py) 0.0000 -0.0002 -0.0017 -0.0014 0.0013 0.0002 0.0002 0.0578 34. C 3 (pz) 0.0001 -0.0004 -0.0331 -0.0148 -0.0011 -0.0001 0.0014 -0.0045 35. C 3 (px) -0.0010 -0.0002 -0.0070 -0.0043 -0.0000 -0.0001 -0.0005 -0.0085 36. C 3 (py) -0.0001 -0.0003 0.0124 0.0036 -0.0001 -0.0004 -0.0010 0.0060 37. C 3 (pz) 0.0003 -0.0003 -0.0321 -0.0128 -0.0002 -0.0001 0.0016 -0.0067 38. C 3 (d5) 0.0000 -0.0001 0.0004 -0.0007 0.0000 0.0000 -0.0001 0.0099 39. C 3 (d2) 0.0001 0.0001 0.0093 0.0086 -0.0001 -0.0001 -0.0000 -0.0014 40. C 3 (d3) 0.0000 0.0001 -0.0001 0.0002 -0.0001 -0.0000 -0.0000 -0.0153 41. C 3 (d4) -0.0001 0.0001 0.0004 0.0007 -0.0000 -0.0001 -0.0001 0.0028 42. C 3 (d1) 0.0001 -0.0002 -0.0001 0.0007 0.0005 0.0004 -0.0001 0.0012 43. C 4 (S) -0.0001 -0.0001 -0.0712 -0.0027 0.0016 -0.0003 0.0118 0.0026 44. C 4 (S) 0.0001 0.0002 0.1463 0.0117 -0.0026 0.0000 -0.0175 -0.0102 45. C 4 (S) -0.0005 0.0001 0.0489 -0.0157 -0.0021 -0.0024 -0.0110 0.0037 46. C 4 (px) 0.0002 0.0000 0.0495 0.0222 0.0075 -0.0022 -0.0031 -0.0074 47. C 4 (py) 0.0001 -0.0001 0.0182 0.0110 -0.0017 0.0102 -0.0001 0.0040 48. C 4 (pz) 0.0001 0.0003 0.3577 0.1334 -0.0016 -0.0006 -0.0165 -0.0150 49. C 4 (px) 0.0008 -0.0007 0.0279 0.0094 0.0028 -0.0016 -0.0015 0.0153 50. C 4 (py) -0.0004 0.0003 -0.0006 0.0000 -0.0010 0.0041 0.0009 -0.0248 51. C 4 (pz) 0.0004 0.0001 0.1347 0.0488 -0.0005 0.0005 -0.0058 -0.0016 52. C 4 (d5) -0.0000 0.0000 0.0184 0.0112 -0.0000 -0.0001 -0.0003 0.0021 53. C 4 (d2) -0.0000 0.0000 0.0070 0.0025 -0.0004 -0.0001 -0.0001 -0.0002 54. C 4 (d3) -0.0000 0.0000 -0.0037 -0.0029 -0.0001 -0.0004 0.0002 0.0006 55. C 4 (d4) 0.0000 -0.0000 0.0009 0.0003 -0.0001 0.0005 -0.0001 0.0007 56. C 4 (d1) -0.0000 0.0000 -0.0011 -0.0007 0.0004 0.0004 -0.0002 -0.0003 57. O 5 (S) 0.0001 -0.0002 0.0038 -0.0016 -0.0012 -0.0004 0.0010 0.0005 58. O 5 (S) -0.0001 0.0003 -0.0165 0.0023 0.0014 0.0003 -0.0008 0.0030 59. O 5 (S) -0.0007 0.0004 -0.0095 0.0121 0.0016 0.0000 -0.0006 -0.0014 60. O 5 (px) -0.0002 0.0004 0.0104 -0.0019 -0.0036 -0.0032 0.0024 0.0031 61. O 5 (py) -0.0004 -0.0000 -0.0007 0.0023 -0.0032 -0.0056 0.0028 -0.0044 62. O 5 (pz) -0.0002 0.0001 -0.0941 -0.0966 -0.0003 0.0020 -0.0012 -0.0272 63. O 5 (px) -0.0005 0.0002 -0.0036 -0.0088 -0.0019 -0.0013 0.0008 -0.0006 64. O 5 (py) -0.0003 -0.0001 -0.0086 -0.0032 -0.0018 -0.0042 0.0019 0.0002 65. O 5 (pz) -0.0002 0.0002 -0.0736 -0.0700 -0.0004 0.0011 -0.0003 -0.0210 66. O 5 (d5) -0.0000 0.0000 0.0037 0.0010 -0.0000 -0.0001 -0.0001 -0.0002 67. O 5 (d2) -0.0000 -0.0000 -0.0061 -0.0026 -0.0000 -0.0001 0.0004 -0.0002 68. O 5 (d3) -0.0000 -0.0000 -0.0021 0.0012 -0.0001 -0.0001 0.0004 0.0009 69. O 5 (d4) -0.0000 -0.0000 -0.0008 -0.0004 -0.0002 0.0000 0.0001 0.0006 70. O 5 (d1) -0.0000 -0.0000 -0.0007 -0.0005 0.0001 0.0000 -0.0002 0.0011 71. O 6 (S) -0.0001 0.0001 0.0001 0.0003 -0.0004 -0.0000 0.0000 -0.0016 72. O 6 (S) 0.0003 -0.0003 -0.0005 -0.0004 0.0003 0.0002 -0.0002 0.0057 73. O 6 (S) 0.0008 -0.0002 -0.0011 -0.0011 -0.0002 0.0004 -0.0001 0.0088 74. O 6 (px) -0.0006 0.0002 0.0026 0.0089 -0.0034 -0.0014 0.0002 -0.0029 75. O 6 (py) 0.0013 -0.0003 0.0064 0.0019 -0.0010 0.0011 0.0000 -0.0396 76. O 6 (pz) -0.0000 0.0001 0.0337 0.0373 0.0004 0.0004 -0.0000 -0.0432 77. O 6 (px) -0.0003 0.0001 0.0045 0.0080 -0.0021 -0.0010 0.0002 0.0023 78. O 6 (py) 0.0007 -0.0002 0.0034 0.0015 -0.0003 0.0008 0.0001 -0.0298 79. O 6 (pz) -0.0000 0.0002 0.0324 0.0301 0.0002 0.0003 -0.0004 -0.0318 80. O 6 (d5) 0.0000 -0.0000 0.0000 0.0003 -0.0001 0.0000 0.0000 -0.0006 81. O 6 (d2) 0.0000 0.0000 -0.0003 -0.0005 -0.0000 -0.0000 -0.0000 0.0006 82. O 6 (d3) 0.0000 -0.0000 -0.0005 -0.0007 -0.0000 0.0000 -0.0000 0.0007 83. O 6 (d4) 0.0000 -0.0000 -0.0000 -0.0004 0.0001 0.0001 -0.0000 0.0002 84. O 6 (d1) -0.0000 0.0000 0.0003 -0.0000 0.0001 0.0000 -0.0000 0.0007 85. O 7 (S) 0.0001 -0.0002 0.0005 -0.0022 0.0005 -0.0005 -0.0002 0.0038 86. O 7 (S) -0.0005 0.0003 0.0030 0.0043 -0.0003 0.0011 0.0004 -0.0165 87. O 7 (S) -0.0008 0.0011 -0.0014 0.0037 -0.0004 0.0020 0.0011 -0.0095 88. O 7 (px) -0.0013 0.0003 -0.0031 -0.0017 0.0014 -0.0027 -0.0012 -0.0104 89. O 7 (py) -0.0004 0.0002 0.0045 0.0030 -0.0014 0.0023 0.0013 0.0006 90. O 7 (pz) -0.0003 -0.0001 -0.0272 -0.0148 -0.0016 -0.0006 0.0007 -0.0941 91. O 7 (px) -0.0007 0.0004 0.0006 0.0008 0.0009 -0.0020 -0.0009 0.0036 92. O 7 (py) -0.0001 0.0002 -0.0002 0.0019 -0.0011 0.0020 0.0012 0.0086 93. O 7 (pz) -0.0001 0.0001 -0.0210 -0.0096 -0.0011 -0.0003 0.0008 -0.0737 94. O 7 (d5) -0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0000 0.0037 95. O 7 (d2) 0.0000 -0.0000 0.0002 0.0007 0.0000 0.0000 0.0000 0.0061 96. O 7 (d3) -0.0000 -0.0001 -0.0009 -0.0005 -0.0001 -0.0000 0.0000 0.0021 97. O 7 (d4) 0.0001 0.0000 0.0006 0.0003 0.0000 0.0000 -0.0000 -0.0008 98. O 7 (d1) -0.0001 0.0000 0.0011 0.0008 0.0000 0.0000 -0.0000 -0.0007 99. O 8 (S) 0.0000 -0.0000 -0.0016 -0.0010 -0.0001 -0.0004 -0.0002 0.0001 100. O 8 (S) -0.0001 0.0000 0.0057 0.0013 -0.0005 0.0007 0.0003 -0.0005 101. O 8 (S) 0.0001 0.0001 0.0088 0.0015 -0.0008 0.0007 0.0000 -0.0011 102. O 8 (px) -0.0001 0.0004 0.0030 0.0118 0.0009 -0.0008 -0.0002 -0.0026 103. O 8 (py) -0.0000 0.0002 0.0396 0.0284 0.0010 0.0036 0.0009 -0.0064 104. O 8 (pz) 0.0002 -0.0000 -0.0431 -0.0269 0.0007 0.0029 0.0013 0.0337 105. O 8 (px) -0.0001 0.0002 -0.0023 0.0040 0.0004 -0.0010 -0.0003 -0.0045 106. O 8 (py) 0.0000 0.0001 0.0298 0.0202 0.0005 0.0026 0.0005 -0.0034 107. O 8 (pz) 0.0001 -0.0001 -0.0318 -0.0178 0.0005 0.0021 0.0012 0.0324 108. O 8 (d5) 0.0000 -0.0000 -0.0006 -0.0009 -0.0000 -0.0000 -0.0000 0.0000 109. O 8 (d2) 0.0000 0.0000 -0.0006 -0.0005 0.0000 0.0001 -0.0000 0.0003 110. O 8 (d3) 0.0000 0.0000 -0.0007 -0.0007 0.0000 0.0001 -0.0000 0.0005 111. O 8 (d4) 0.0000 -0.0000 0.0002 0.0004 -0.0000 0.0000 0.0000 -0.0000 112. O 8 (d1) -0.0000 0.0000 0.0007 0.0009 0.0001 0.0001 0.0000 0.0003 113. C 9 (S) -0.0000 -0.0000 0.0096 0.0048 0.0003 -0.0005 0.0004 -0.0011 114. C 9 (S) -0.0001 -0.0000 -0.0313 -0.0130 -0.0009 0.0010 -0.0001 -0.0001 115. C 9 (S) 0.0007 -0.0006 -0.0146 -0.0083 -0.0006 0.0010 0.0001 0.0212 116. C 9 (px) -0.0001 -0.0000 -0.0264 -0.0273 -0.0065 0.0041 -0.0014 0.0052 117. C 9 (py) 0.0000 0.0001 0.0099 0.0050 0.0027 -0.0021 0.0006 -0.0020 118. C 9 (pz) 0.0000 -0.0001 -0.0386 -0.0487 -0.0013 0.0009 -0.0025 0.0041 119. C 9 (px) 0.0004 -0.0003 0.0003 -0.0047 -0.0027 0.0017 -0.0004 0.0127 120. C 9 (py) -0.0001 0.0001 0.0040 0.0030 0.0012 -0.0014 -0.0000 -0.0005 121. C 9 (pz) 0.0001 -0.0001 -0.0117 -0.0181 -0.0005 0.0002 -0.0014 0.0027 122. C 9 (d5) -0.0000 0.0000 0.0095 0.0053 0.0001 -0.0000 -0.0002 -0.0008 123. C 9 (d2) 0.0000 0.0000 0.0132 0.0042 -0.0003 0.0001 -0.0008 -0.0001 124. C 9 (d3) -0.0000 -0.0000 -0.0052 -0.0019 0.0001 -0.0000 0.0003 0.0001 125. C 9 (d4) 0.0000 -0.0000 0.0025 0.0003 -0.0002 0.0003 -0.0003 0.0006 126. C 9 (d1) 0.0000 0.0000 0.0013 0.0017 0.0002 0.0001 0.0002 -0.0003 127. H10 (S) -0.0000 0.0001 0.0484 0.0492 0.0012 -0.0006 0.0010 -0.0046 128. H10 (S) 0.0001 0.0000 0.0602 0.0379 0.0004 -0.0004 -0.0012 -0.0056 129. H10 (px) -0.0000 0.0000 0.0001 0.0002 -0.0002 0.0001 -0.0000 0.0001 130. H10 (py) 0.0000 0.0000 -0.0001 -0.0002 0.0001 -0.0001 0.0000 0.0000 131. H10 (pz) -0.0000 0.0000 -0.0007 0.0013 0.0001 -0.0000 0.0001 -0.0002 132. H11 (S) 0.0000 -0.0001 -0.0228 -0.0095 0.0020 -0.0003 0.0001 -0.0003 133. H11 (S) 0.0001 -0.0001 -0.0064 -0.0013 0.0011 0.0002 0.0004 0.0042 134. H11 (px) -0.0000 -0.0000 -0.0022 -0.0014 -0.0001 0.0001 -0.0000 0.0002 135. H11 (py) -0.0000 0.0000 -0.0004 -0.0002 0.0002 -0.0001 -0.0000 -0.0001 136. H11 (pz) -0.0000 0.0000 -0.0021 -0.0018 -0.0001 0.0000 0.0000 0.0001 137. H12 (S) -0.0001 0.0000 -0.0292 -0.0203 0.0021 -0.0018 0.0003 -0.0002 138. H12 (S) 0.0000 0.0000 -0.0219 -0.0132 0.0010 -0.0014 0.0007 -0.0011 139. H12 (px) -0.0000 -0.0000 -0.0018 -0.0014 -0.0002 0.0001 -0.0000 0.0000 140. H12 (py) 0.0000 0.0000 0.0012 0.0011 -0.0001 0.0000 0.0001 -0.0001 141. H12 (pz) -0.0000 -0.0000 -0.0020 -0.0016 -0.0001 0.0001 0.0000 0.0003 142. C13 (S) -0.0117 0.0045 -0.0011 -0.0006 0.0000 -0.0001 0.0003 0.0096 143. C13 (S) 0.0166 -0.0063 -0.0001 0.0000 -0.0005 0.0004 -0.0002 -0.0313 144. C13 (S) 0.0084 -0.0037 0.0212 0.0036 -0.0007 0.0003 -0.0016 -0.0146 145. C13 (px) 0.0040 -0.0004 -0.0052 -0.0010 0.0000 0.0000 0.0007 0.0264 146. C13 (py) -0.0110 0.0082 0.0020 0.0003 0.0002 -0.0000 -0.0005 -0.0099 147. C13 (pz) 0.0090 0.0102 0.0041 -0.0025 -0.0001 0.0002 -0.0004 -0.0386 148. C13 (px) 0.0030 -0.0005 -0.0127 -0.0033 0.0001 0.0003 0.0010 -0.0003 149. C13 (py) -0.0049 0.0034 0.0005 -0.0011 -0.0001 -0.0002 -0.0002 -0.0040 150. C13 (pz) 0.0035 0.0043 0.0027 -0.0025 -0.0000 0.0003 -0.0004 -0.0117 151. C13 (d5) -0.0003 -0.0004 -0.0008 -0.0000 0.0000 0.0000 0.0001 0.0095 152. C13 (d2) 0.0001 0.0001 0.0001 -0.0002 -0.0000 -0.0000 -0.0000 -0.0132 153. C13 (d3) -0.0003 0.0002 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0052 154. C13 (d4) -0.0004 0.0002 0.0006 0.0002 0.0000 0.0000 -0.0001 0.0025 155. C13 (d1) 0.0001 0.0001 -0.0003 -0.0001 0.0000 0.0000 0.0000 0.0013 156. H14 (S) 0.0008 -0.0121 -0.0046 0.0024 -0.0001 0.0001 0.0004 0.0484 157. H14 (S) -0.0018 -0.0039 -0.0056 -0.0017 0.0001 -0.0000 0.0003 0.0602 158. H14 (px) 0.0001 0.0001 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0001 159. H14 (py) -0.0004 0.0003 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0001 160. H14 (pz) 0.0008 -0.0008 -0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0007 161. H15 (S) 0.0079 0.0043 -0.0003 -0.0011 -0.0001 0.0001 -0.0002 -0.0228 162. H15 (S) 0.0008 0.0024 0.0042 0.0030 -0.0001 -0.0002 -0.0002 -0.0064 163. H15 (px) -0.0006 -0.0001 -0.0002 -0.0001 0.0000 -0.0000 0.0000 0.0022 164. H15 (py) -0.0010 0.0002 0.0001 0.0002 0.0000 -0.0000 -0.0000 0.0004 165. H15 (pz) -0.0001 0.0003 0.0001 -0.0001 0.0000 0.0000 -0.0000 -0.0021 166. H16 (S) 0.0201 -0.0066 -0.0002 -0.0010 -0.0006 0.0002 0.0002 -0.0292 167. H16 (S) 0.0056 -0.0016 -0.0011 -0.0012 -0.0002 -0.0004 0.0001 -0.0219 168. H16 (px) -0.0001 0.0001 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0018 169. H16 (py) 0.0015 -0.0004 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0012 170. H16 (pz) -0.0004 0.0006 0.0003 0.0000 0.0000 -0.0000 -0.0000 -0.0020 171. H17 (S) 0.0001 0.0003 0.3919 0.1375 -0.0018 -0.0006 -0.0222 -0.0112 172. H17 (S) -0.0000 0.0000 0.1375 0.0624 -0.0001 -0.0002 -0.0058 0.0044 173. H17 (px) -0.0000 0.0000 -0.0018 -0.0001 0.0002 -0.0001 0.0001 0.0008 174. H17 (py) 0.0000 -0.0000 -0.0006 -0.0002 -0.0001 0.0003 0.0001 0.0003 175. H17 (pz) -0.0000 -0.0000 -0.0222 -0.0058 0.0001 0.0001 0.0017 0.0016 176. H18 (S) -0.0012 -0.0020 -0.0112 0.0044 0.0008 0.0003 0.0016 0.3919 177. H18 (S) -0.0011 -0.0016 0.0044 0.0049 0.0005 0.0002 0.0001 0.1375 178. H18 (px) -0.0001 0.0001 -0.0008 -0.0005 0.0000 -0.0000 0.0000 0.0018 179. H18 (py) 0.0000 -0.0001 -0.0003 -0.0002 -0.0000 -0.0000 0.0000 0.0006 180. H18 (pz) -0.0001 0.0000 0.0016 0.0001 -0.0000 -0.0000 -0.0001 -0.0222 AO 177 178 179 180 ---------- ------- ------- ------- ------- 1. C 1 (S) 0.0019 0.0007 -0.0004 -0.0005 2. C 1 (S) -0.0068 -0.0000 0.0003 0.0009 3. C 1 (S) -0.0077 0.0010 0.0004 0.0029 4. C 1 (px) -0.0084 0.0025 -0.0001 0.0007 5. C 1 (py) 0.0014 0.0013 0.0002 -0.0002 6. C 1 (pz) -0.0148 0.0011 0.0001 0.0014 7. C 1 (px) 0.0043 -0.0000 -0.0001 0.0005 8. C 1 (py) -0.0036 -0.0001 -0.0004 0.0010 9. C 1 (pz) -0.0128 0.0002 0.0001 0.0016 10. C 1 (d5) -0.0007 -0.0000 -0.0000 -0.0001 11. C 1 (d2) -0.0086 -0.0001 -0.0001 0.0000 12. C 1 (d3) -0.0002 -0.0001 -0.0000 0.0000 13. C 1 (d4) 0.0007 0.0000 0.0001 -0.0001 14. C 1 (d1) 0.0007 -0.0005 -0.0004 -0.0001 15. C 2 (S) -0.0027 -0.0016 0.0003 0.0118 16. C 2 (S) 0.0117 0.0026 -0.0000 -0.0175 17. C 2 (S) -0.0156 0.0021 0.0024 -0.0110 18. C 2 (px) -0.0222 0.0075 -0.0022 0.0031 19. C 2 (py) -0.0110 -0.0017 0.0102 0.0001 20. C 2 (pz) 0.1334 0.0016 0.0006 -0.0165 21. C 2 (px) -0.0094 0.0028 -0.0016 0.0015 22. C 2 (py) -0.0000 -0.0009 0.0041 -0.0009 23. C 2 (pz) 0.0488 0.0005 -0.0005 -0.0058 24. C 2 (d5) 0.0112 0.0000 0.0001 -0.0003 25. C 2 (d2) -0.0025 -0.0004 -0.0001 0.0001 26. C 2 (d3) 0.0029 -0.0001 -0.0004 -0.0002 27. C 2 (d4) 0.0003 0.0001 -0.0005 -0.0001 28. C 2 (d1) -0.0007 -0.0004 -0.0004 -0.0002 29. C 3 (S) 0.0111 -0.0001 -0.0009 0.0004 30. C 3 (S) -0.0265 -0.0009 0.0033 -0.0004 31. C 3 (S) -0.0193 -0.0011 0.0035 0.0004 32. C 3 (px) -0.0001 -0.0013 0.0006 -0.0002 33. C 3 (py) 0.0434 0.0010 -0.0073 0.0017 34. C 3 (pz) -0.0226 0.0001 0.0026 -0.0029 35. C 3 (px) -0.0084 0.0002 -0.0002 0.0004 36. C 3 (py) 0.0033 0.0005 -0.0008 -0.0003 37. C 3 (pz) -0.0107 -0.0000 0.0004 -0.0007 38. C 3 (d5) 0.0046 -0.0000 0.0003 -0.0004 39. C 3 (d2) -0.0013 -0.0000 -0.0001 -0.0000 40. C 3 (d3) -0.0055 0.0000 -0.0004 0.0010 41. C 3 (d4) 0.0029 0.0002 -0.0008 0.0006 42. C 3 (d1) 0.0009 -0.0003 -0.0000 0.0000 43. C 4 (S) -0.0020 0.0002 -0.0003 -0.0002 44. C 4 (S) 0.0003 0.0004 -0.0001 0.0010 45. C 4 (S) 0.0022 0.0000 0.0000 -0.0004 46. C 4 (px) -0.0009 0.0004 -0.0002 0.0012 47. C 4 (py) 0.0020 -0.0004 -0.0003 -0.0008 48. C 4 (pz) 0.0010 -0.0009 -0.0004 0.0015 49. C 4 (px) 0.0006 0.0006 0.0002 -0.0012 50. C 4 (py) -0.0088 -0.0001 -0.0002 0.0013 51. C 4 (pz) 0.0029 -0.0001 -0.0001 0.0005 52. C 4 (d5) 0.0015 -0.0001 -0.0000 -0.0000 53. C 4 (d2) -0.0000 -0.0001 0.0001 -0.0001 54. C 4 (d3) 0.0000 0.0000 -0.0000 -0.0000 55. C 4 (d4) 0.0002 0.0001 -0.0002 0.0000 56. C 4 (d1) 0.0003 -0.0001 0.0000 0.0000 57. O 5 (S) -0.0022 -0.0005 0.0005 -0.0002 58. O 5 (S) 0.0043 0.0003 -0.0011 0.0004 59. O 5 (S) 0.0037 0.0004 -0.0020 0.0011 60. O 5 (px) 0.0017 0.0014 -0.0027 0.0012 61. O 5 (py) -0.0030 -0.0014 0.0023 -0.0013 62. O 5 (pz) -0.0148 0.0016 0.0006 0.0007 63. O 5 (px) -0.0008 0.0009 -0.0020 0.0009 64. O 5 (py) -0.0019 -0.0011 0.0020 -0.0012 65. O 5 (pz) -0.0096 0.0011 0.0003 0.0008 66. O 5 (d5) 0.0000 -0.0000 0.0000 0.0000 67. O 5 (d2) -0.0007 0.0000 0.0000 -0.0000 68. O 5 (d3) 0.0005 -0.0001 -0.0000 -0.0000 69. O 5 (d4) 0.0003 -0.0000 -0.0000 -0.0000 70. O 5 (d1) 0.0008 -0.0000 -0.0000 -0.0000 71. O 6 (S) -0.0010 0.0001 0.0004 -0.0002 72. O 6 (S) 0.0013 0.0005 -0.0007 0.0003 73. O 6 (S) 0.0015 0.0008 -0.0007 0.0000 74. O 6 (px) -0.0118 0.0009 -0.0008 0.0002 75. O 6 (py) -0.0284 0.0010 0.0036 -0.0009 76. O 6 (pz) -0.0269 -0.0007 -0.0029 0.0013 77. O 6 (px) -0.0040 0.0004 -0.0010 0.0003 78. O 6 (py) -0.0202 0.0005 0.0026 -0.0005 79. O 6 (pz) -0.0178 -0.0005 -0.0021 0.0012 80. O 6 (d5) -0.0009 0.0000 0.0000 -0.0000 81. O 6 (d2) 0.0005 0.0000 0.0001 0.0000 82. O 6 (d3) 0.0007 0.0000 0.0001 0.0000 83. O 6 (d4) 0.0004 0.0000 -0.0000 0.0000 84. O 6 (d1) 0.0009 -0.0001 -0.0001 0.0000 85. O 7 (S) -0.0016 0.0012 0.0004 0.0010 86. O 7 (S) 0.0023 -0.0014 -0.0003 -0.0008 87. O 7 (S) 0.0121 -0.0016 -0.0000 -0.0006 88. O 7 (px) 0.0019 -0.0036 -0.0032 -0.0024 89. O 7 (py) -0.0023 -0.0032 -0.0056 -0.0028 90. O 7 (pz) -0.0966 0.0003 -0.0020 -0.0012 91. O 7 (px) 0.0088 -0.0019 -0.0013 -0.0008 92. O 7 (py) 0.0032 -0.0018 -0.0042 -0.0019 93. O 7 (pz) -0.0700 0.0004 -0.0011 -0.0003 94. O 7 (d5) 0.0010 0.0000 0.0001 -0.0001 95. O 7 (d2) 0.0026 -0.0000 -0.0001 -0.0004 96. O 7 (d3) -0.0012 -0.0001 -0.0001 -0.0004 97. O 7 (d4) -0.0004 0.0002 -0.0000 0.0001 98. O 7 (d1) -0.0005 -0.0001 -0.0000 -0.0002 99. O 8 (S) 0.0003 0.0004 0.0000 0.0000 100. O 8 (S) -0.0004 -0.0003 -0.0002 -0.0002 101. O 8 (S) -0.0011 0.0002 -0.0004 -0.0001 102. O 8 (px) -0.0089 -0.0034 -0.0014 -0.0002 103. O 8 (py) -0.0019 -0.0010 0.0011 -0.0000 104. O 8 (pz) 0.0373 -0.0004 -0.0004 -0.0000 105. O 8 (px) -0.0080 -0.0021 -0.0010 -0.0002 106. O 8 (py) -0.0015 -0.0003 0.0008 -0.0001 107. O 8 (pz) 0.0301 -0.0002 -0.0003 -0.0004 108. O 8 (d5) 0.0003 0.0001 -0.0000 0.0000 109. O 8 (d2) 0.0005 -0.0000 -0.0000 0.0000 110. O 8 (d3) 0.0007 -0.0000 0.0000 0.0000 111. O 8 (d4) -0.0004 -0.0001 -0.0001 -0.0000 112. O 8 (d1) -0.0000 -0.0001 -0.0000 -0.0000 113. C 9 (S) -0.0006 -0.0000 0.0001 0.0003 114. C 9 (S) 0.0000 0.0005 -0.0004 -0.0002 115. C 9 (S) 0.0036 0.0007 -0.0003 -0.0016 116. C 9 (px) 0.0010 0.0000 0.0000 -0.0007 117. C 9 (py) -0.0003 0.0002 -0.0000 0.0005 118. C 9 (pz) -0.0025 0.0001 -0.0002 -0.0004 119. C 9 (px) 0.0033 0.0001 0.0003 -0.0010 120. C 9 (py) 0.0011 -0.0001 -0.0002 0.0002 121. C 9 (pz) -0.0025 0.0000 -0.0003 -0.0004 122. C 9 (d5) -0.0000 -0.0000 -0.0000 0.0001 123. C 9 (d2) 0.0002 -0.0000 -0.0000 0.0000 124. C 9 (d3) -0.0001 0.0000 0.0000 -0.0000 125. C 9 (d4) 0.0002 -0.0000 -0.0000 -0.0001 126. C 9 (d1) -0.0001 -0.0000 -0.0000 0.0000 127. H10 (S) 0.0024 0.0001 -0.0001 0.0004 128. H10 (S) -0.0017 -0.0001 0.0000 0.0003 129. H10 (px) 0.0000 -0.0000 -0.0000 -0.0000 130. H10 (py) 0.0001 0.0000 0.0000 0.0000 131. H10 (pz) 0.0000 0.0000 0.0000 0.0000 132. H11 (S) -0.0011 0.0001 -0.0001 -0.0002 133. H11 (S) 0.0030 0.0001 0.0002 -0.0002 134. H11 (px) 0.0001 0.0000 -0.0000 -0.0000 135. H11 (py) -0.0002 0.0000 -0.0000 0.0000 136. H11 (pz) -0.0001 -0.0000 -0.0000 -0.0000 137. H12 (S) -0.0010 0.0006 -0.0002 0.0002 138. H12 (S) -0.0012 0.0002 0.0004 0.0001 139. H12 (px) -0.0001 0.0000 0.0000 -0.0000 140. H12 (py) 0.0000 -0.0000 0.0000 0.0000 141. H12 (pz) 0.0000 -0.0000 0.0000 -0.0000 142. C13 (S) 0.0048 -0.0003 0.0005 0.0004 143. C13 (S) -0.0130 0.0009 -0.0010 -0.0001 144. C13 (S) -0.0083 0.0006 -0.0010 0.0001 145. C13 (px) 0.0273 -0.0065 0.0041 0.0014 146. C13 (py) -0.0050 0.0027 -0.0021 -0.0006 147. C13 (pz) -0.0487 0.0013 -0.0009 -0.0025 148. C13 (px) 0.0047 -0.0027 0.0017 0.0004 149. C13 (py) -0.0030 0.0012 -0.0014 0.0000 150. C13 (pz) -0.0181 0.0005 -0.0002 -0.0014 151. C13 (d5) 0.0053 -0.0001 0.0000 -0.0002 152. C13 (d2) -0.0042 -0.0003 0.0001 0.0008 153. C13 (d3) 0.0019 0.0001 -0.0000 -0.0003 154. C13 (d4) 0.0003 0.0002 -0.0003 -0.0003 155. C13 (d1) 0.0017 -0.0002 -0.0001 0.0002 156. H14 (S) 0.0492 -0.0012 0.0006 0.0010 157. H14 (S) 0.0379 -0.0004 0.0004 -0.0012 158. H14 (px) -0.0002 -0.0002 0.0001 0.0000 159. H14 (py) 0.0002 0.0001 -0.0001 -0.0000 160. H14 (pz) 0.0013 -0.0001 0.0000 0.0001 161. H15 (S) -0.0095 -0.0020 0.0003 0.0001 162. H15 (S) -0.0013 -0.0011 -0.0002 0.0004 163. H15 (px) 0.0014 -0.0001 0.0001 0.0000 164. H15 (py) 0.0002 0.0002 -0.0001 0.0000 165. H15 (pz) -0.0018 0.0001 -0.0000 0.0000 166. H16 (S) -0.0203 -0.0021 0.0018 0.0003 167. H16 (S) -0.0131 -0.0010 0.0014 0.0007 168. H16 (px) 0.0014 -0.0002 0.0001 0.0000 169. H16 (py) -0.0011 -0.0001 0.0000 -0.0001 170. H16 (pz) -0.0016 0.0001 -0.0001 0.0000 171. H17 (S) 0.0044 -0.0008 -0.0003 0.0016 172. H17 (S) 0.0049 -0.0005 -0.0002 0.0001 173. H17 (px) 0.0005 0.0000 -0.0000 -0.0000 174. H17 (py) 0.0002 -0.0000 -0.0000 -0.0000 175. H17 (pz) 0.0001 0.0000 0.0000 -0.0001 176. H18 (S) 0.1375 0.0018 0.0006 -0.0222 177. H18 (S) 0.0624 0.0001 0.0002 -0.0058 178. H18 (px) 0.0001 0.0002 -0.0001 -0.0001 179. H18 (py) 0.0002 -0.0001 0.0003 -0.0001 180. H18 (pz) -0.0058 -0.0001 -0.0001 0.0017 GSVD: LWork= 20856 too small for GESVD, short by 1566 words or 1566 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99925 -10.33345 2 C 1 S Val( 2S) 0.76314 -0.14465 3 C 1 S Ryd( 3S) 0.00908 0.84036 4 C 1 px Val( 2p) 0.67683 0.03563 5 C 1 px Ryd( 3p) 0.01155 0.71248 6 C 1 py Val( 2p) 0.87113 -0.04682 7 C 1 py Ryd( 3p) 0.01514 0.63746 8 C 1 pz Val( 2p) 0.77775 -0.11641 9 C 1 pz Ryd( 3p) 0.00401 0.60075 10 C 1 dxy Ryd( 3d) 0.00348 1.99071 11 C 1 dxz Ryd( 3d) 0.00495 1.61810 12 C 1 dyz Ryd( 3d) 0.00191 1.68791 13 C 1 dx2y2 Ryd( 3d) 0.00637 1.95567 14 C 1 dz2 Ryd( 3d) 0.00150 1.77022 15 C 2 S Cor( 1S) 1.99901 -10.27882 16 C 2 S Val( 2S) 0.98767 -0.27445 17 C 2 S Ryd( 3S) 0.00241 1.39370 18 C 2 px Val( 2p) 0.91336 -0.11207 19 C 2 px Ryd( 3p) 0.00374 0.80730 20 C 2 py Val( 2p) 0.94274 -0.12127 21 C 2 py Ryd( 3p) 0.00436 0.62899 22 C 2 pz Val( 2p) 1.14059 -0.13774 23 C 2 pz Ryd( 3p) 0.00164 0.78071 24 C 2 dxy Ryd( 3d) 0.00191 1.88096 25 C 2 dxz Ryd( 3d) 0.00163 1.74676 26 C 2 dyz Ryd( 3d) 0.00101 1.72365 27 C 2 dx2y2 Ryd( 3d) 0.00199 1.80961 28 C 2 dz2 Ryd( 3d) 0.00146 1.99828 29 C 3 S Cor( 1S) 1.99925 -10.33345 30 C 3 S Val( 2S) 0.76314 -0.14465 31 C 3 S Ryd( 3S) 0.00908 0.84035 32 C 3 px Val( 2p) 0.67683 0.03563 33 C 3 px Ryd( 3p) 0.01155 0.71249 34 C 3 py Val( 2p) 0.87113 -0.04680 35 C 3 py Ryd( 3p) 0.01514 0.63748 36 C 3 pz Val( 2p) 0.77775 -0.11643 37 C 3 pz Ryd( 3p) 0.00401 0.60074 38 C 3 dxy Ryd( 3d) 0.00348 1.99082 39 C 3 dxz Ryd( 3d) 0.00495 1.61799 40 C 3 dyz Ryd( 3d) 0.00191 1.68789 41 C 3 dx2y2 Ryd( 3d) 0.00637 1.95568 42 C 3 dz2 Ryd( 3d) 0.00150 1.77022 43 C 4 S Cor( 1S) 1.99901 -10.27882 44 C 4 S Val( 2S) 0.98766 -0.27444 45 C 4 S Ryd( 3S) 0.00241 1.39372 46 C 4 px Val( 2p) 0.91336 -0.11207 47 C 4 px Ryd( 3p) 0.00374 0.80728 48 C 4 py Val( 2p) 0.94276 -0.12127 49 C 4 py Ryd( 3p) 0.00436 0.62899 50 C 4 pz Val( 2p) 1.14056 -0.13774 51 C 4 pz Ryd( 3p) 0.00164 0.78071 52 C 4 dxy Ryd( 3d) 0.00191 1.88095 53 C 4 dxz Ryd( 3d) 0.00163 1.74675 54 C 4 dyz Ryd( 3d) 0.00101 1.72363 55 C 4 dx2y2 Ryd( 3d) 0.00199 1.80962 56 C 4 dz2 Ryd( 3d) 0.00146 1.99829 57 O 5 S Cor( 1S) 1.99971 -19.12299 58 O 5 S Val( 2S) 1.61419 -0.97641 59 O 5 S Ryd( 3S) 0.00144 2.13986 60 O 5 px Val( 2p) 1.44102 -0.39558 61 O 5 px Ryd( 3p) 0.00136 1.49440 62 O 5 py Val( 2p) 1.74255 -0.42581 63 O 5 py Ryd( 3p) 0.00293 1.28428 64 O 5 pz Val( 2p) 1.76404 -0.41524 65 O 5 pz Ryd( 3p) 0.00188 1.25253 66 O 5 dxy Ryd( 3d) 0.00127 3.09741 67 O 5 dxz Ryd( 3d) 0.00061 2.89068 68 O 5 dyz Ryd( 3d) 0.00115 2.82099 69 O 5 dx2y2 Ryd( 3d) 0.00113 3.04560 70 O 5 dz2 Ryd( 3d) 0.00079 2.88093 71 O 6 S Cor( 1S) 1.99978 -19.00807 72 O 6 S Val( 2S) 1.69517 -0.97398 73 O 6 S Ryd( 3S) 0.00111 2.10799 74 O 6 px Val( 2p) 1.71049 -0.37059 75 O 6 px Ryd( 3p) 0.00147 1.15071 76 O 6 py Val( 2p) 1.71629 -0.35797 77 O 6 py Ryd( 3p) 0.00131 1.20333 78 O 6 pz Val( 2p) 1.44214 -0.30360 79 O 6 pz Ryd( 3p) 0.00070 1.15859 80 O 6 dxy Ryd( 3d) 0.00124 3.20777 81 O 6 dxz Ryd( 3d) 0.00117 2.91789 82 O 6 dyz Ryd( 3d) 0.00094 2.87233 83 O 6 dx2y2 Ryd( 3d) 0.00177 3.06079 84 O 6 dz2 Ryd( 3d) 0.00068 2.88388 85 O 7 S Cor( 1S) 1.99971 -19.12298 86 O 7 S Val( 2S) 1.61419 -0.97641 87 O 7 S Ryd( 3S) 0.00144 2.13984 88 O 7 px Val( 2p) 1.44099 -0.39557 89 O 7 px Ryd( 3p) 0.00136 1.49440 90 O 7 py Val( 2p) 1.74256 -0.42581 91 O 7 py Ryd( 3p) 0.00293 1.28429 92 O 7 pz Val( 2p) 1.76406 -0.41525 93 O 7 pz Ryd( 3p) 0.00188 1.25250 94 O 7 dxy Ryd( 3d) 0.00127 3.09741 95 O 7 dxz Ryd( 3d) 0.00061 2.89068 96 O 7 dyz Ryd( 3d) 0.00115 2.82100 97 O 7 dx2y2 Ryd( 3d) 0.00113 3.04561 98 O 7 dz2 Ryd( 3d) 0.00079 2.88093 99 O 8 S Cor( 1S) 1.99978 -19.00807 100 O 8 S Val( 2S) 1.69517 -0.97398 101 O 8 S Ryd( 3S) 0.00111 2.10799 102 O 8 px Val( 2p) 1.71048 -0.37058 103 O 8 px Ryd( 3p) 0.00147 1.15072 104 O 8 py Val( 2p) 1.71628 -0.35796 105 O 8 py Ryd( 3p) 0.00131 1.20336 106 O 8 pz Val( 2p) 1.44215 -0.30361 107 O 8 pz Ryd( 3p) 0.00070 1.15857 108 O 8 dxy Ryd( 3d) 0.00124 3.20764 109 O 8 dxz Ryd( 3d) 0.00117 2.91803 110 O 8 dyz Ryd( 3d) 0.00094 2.87242 111 O 8 dx2y2 Ryd( 3d) 0.00177 3.06073 112 O 8 dz2 Ryd( 3d) 0.00068 2.88385 113 C 9 S Cor( 1S) 1.99935 -10.19000 114 C 9 S Val( 2S) 1.10971 -0.28654 115 C 9 S Ryd( 3S) 0.00090 1.28774 116 C 9 px Val( 2p) 1.08776 -0.10040 117 C 9 px Ryd( 3p) 0.00234 0.56824 118 C 9 py Val( 2p) 1.21719 -0.11174 119 C 9 py Ryd( 3p) 0.00420 0.69476 120 C 9 pz Val( 2p) 1.23420 -0.11515 121 C 9 pz Ryd( 3p) 0.00274 0.65357 122 C 9 dxy Ryd( 3d) 0.00042 1.87041 123 C 9 dxz Ryd( 3d) 0.00037 1.80309 124 C 9 dyz Ryd( 3d) 0.00029 1.84415 125 C 9 dx2y2 Ryd( 3d) 0.00041 1.87901 126 C 9 dz2 Ryd( 3d) 0.00053 1.99762 127 H 10 S Val( 1S) 0.75700 0.08865 128 H 10 S Ryd( 2S) 0.00215 0.45318 129 H 10 px Ryd( 2p) 0.00015 1.76405 130 H 10 py Ryd( 2p) 0.00018 1.77422 131 H 10 pz Ryd( 2p) 0.00081 2.26798 132 H 11 S Val( 1S) 0.74810 0.09066 133 H 11 S Ryd( 2S) 0.00148 0.45746 134 H 11 px Ryd( 2p) 0.00051 2.00208 135 H 11 py Ryd( 2p) 0.00043 1.93693 136 H 11 pz Ryd( 2p) 0.00026 1.82831 137 H 12 S Val( 1S) 0.75856 0.08658 138 H 12 S Ryd( 2S) 0.00152 0.44333 139 H 12 px Ryd( 2p) 0.00016 1.75764 140 H 12 py Ryd( 2p) 0.00074 2.20445 141 H 12 pz Ryd( 2p) 0.00024 1.81668 142 C 13 S Cor( 1S) 1.99935 -10.19001 143 C 13 S Val( 2S) 1.10971 -0.28655 144 C 13 S Ryd( 3S) 0.00090 1.28774 145 C 13 px Val( 2p) 1.08776 -0.10040 146 C 13 px Ryd( 3p) 0.00234 0.56824 147 C 13 py Val( 2p) 1.21718 -0.11174 148 C 13 py Ryd( 3p) 0.00420 0.69475 149 C 13 pz Val( 2p) 1.23420 -0.11516 150 C 13 pz Ryd( 3p) 0.00274 0.65357 151 C 13 dxy Ryd( 3d) 0.00042 1.87042 152 C 13 dxz Ryd( 3d) 0.00037 1.80307 153 C 13 dyz Ryd( 3d) 0.00029 1.84417 154 C 13 dx2y2 Ryd( 3d) 0.00041 1.87899 155 C 13 dz2 Ryd( 3d) 0.00053 1.99761 156 H 14 S Val( 1S) 0.75700 0.08865 157 H 14 S Ryd( 2S) 0.00215 0.45318 158 H 14 px Ryd( 2p) 0.00015 1.76404 159 H 14 py Ryd( 2p) 0.00018 1.77421 160 H 14 pz Ryd( 2p) 0.00081 2.26798 161 H 15 S Val( 1S) 0.74810 0.09067 162 H 15 S Ryd( 2S) 0.00148 0.45746 163 H 15 px Ryd( 2p) 0.00051 2.00208 164 H 15 py Ryd( 2p) 0.00043 1.93694 165 H 15 pz Ryd( 2p) 0.00026 1.82828 166 H 16 S Val( 1S) 0.75856 0.08658 167 H 16 S Ryd( 2S) 0.00152 0.44333 168 H 16 px Ryd( 2p) 0.00016 1.75764 169 H 16 py Ryd( 2p) 0.00074 2.20442 170 H 16 pz Ryd( 2p) 0.00024 1.81671 171 H 17 S Val( 1S) 0.76510 0.05424 172 H 17 S Ryd( 2S) 0.00307 0.44099 173 H 17 px Ryd( 2p) 0.00010 1.92972 174 H 17 py Ryd( 2p) 0.00020 1.79125 175 H 17 pz Ryd( 2p) 0.00091 2.23209 176 H 18 S Val( 1S) 0.76508 0.05424 177 H 18 S Ryd( 2S) 0.00307 0.44099 178 H 18 px Ryd( 2p) 0.00010 1.92971 179 H 18 py Ryd( 2p) 0.00020 1.79123 180 H 18 pz Ryd( 2p) 0.00091 2.23208 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.85389 1.99925 3.08885 0.05801 5.14611 C 2 -0.00351 1.99901 3.98435 0.02016 6.00351 C 3 0.85390 1.99925 3.08885 0.05801 5.14610 C 4 -0.00351 1.99901 3.98435 0.02016 6.00351 O 5 -0.57409 1.99971 6.56180 0.01257 8.57409 O 6 -0.57425 1.99978 6.56408 0.01038 8.57425 O 7 -0.57409 1.99971 6.56181 0.01257 8.57409 O 8 -0.57425 1.99978 6.56408 0.01038 8.57425 C 9 -0.66039 1.99935 4.64885 0.01219 6.66039 H 10 0.23971 0.00000 0.75700 0.00329 0.76029 H 11 0.24921 0.00000 0.74810 0.00269 0.75079 H 12 0.23878 0.00000 0.75856 0.00266 0.76122 C 13 -0.66039 1.99935 4.64885 0.01219 6.66039 H 14 0.23971 0.00000 0.75700 0.00329 0.76029 H 15 0.24921 0.00000 0.74810 0.00269 0.75079 H 16 0.23878 0.00000 0.75856 0.00266 0.76122 H 17 0.23063 0.00000 0.76510 0.00427 0.76937 H 18 0.23064 0.00000 0.76508 0.00427 0.76936 ======================================================================= * Total * 0.00000 19.99417 55.75337 0.25246 76.00000 Natural Population -------------------------------------------------------- Core 19.99417 ( 99.9709% of 20) Valence 55.75337 ( 99.5596% of 56) Natural Minimal Basis 75.74754 ( 99.6678% of 76) Natural Rydberg Basis 0.25246 ( 0.3322% of 76) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.76)2p( 2.33)3S( 0.01)3p( 0.03)3d( 0.02) C 2 [core]2S( 0.99)2p( 3.00)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.76)2p( 2.33)3S( 0.01)3p( 0.03)3d( 0.02) C 4 [core]2S( 0.99)2p( 3.00)3p( 0.01)3d( 0.01) O 5 [core]2S( 1.61)2p( 4.95)3p( 0.01) O 6 [core]2S( 1.70)2p( 4.87)3d( 0.01) O 7 [core]2S( 1.61)2p( 4.95)3p( 0.01) O 8 [core]2S( 1.70)2p( 4.87)3d( 0.01) C 9 [core]2S( 1.11)2p( 3.54)3p( 0.01) H 10 1S( 0.76) H 11 1S( 0.75) H 12 1S( 0.76) C 13 [core]2S( 1.11)2p( 3.54)3p( 0.01) H 14 1S( 0.76) H 15 1S( 0.75) H 16 1S( 0.76) H 17 1S( 0.77) H 18 1S( 0.77) Wiberg bond index matrix in the NAO basis: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0000 0.0090 0.0038 0.9544 0.0213 0.0024 1.0032 1.7877 0.0121 2. C 0.0090 0.0000 0.9545 0.0055 0.0206 0.0531 0.8514 0.0170 0.0009 3. C 0.0038 0.9545 0.0000 0.0090 1.0032 1.7877 0.0213 0.0024 0.0067 4. C 0.9544 0.0055 0.0090 0.0000 0.8514 0.0170 0.0206 0.0531 1.0267 5. O 0.0213 0.0206 1.0032 0.8514 0.0000 0.1529 0.0062 0.0138 0.0156 6. O 0.0024 0.0531 1.7877 0.0170 0.1529 0.0000 0.0138 0.0010 0.0010 7. O 1.0032 0.8514 0.0213 0.0206 0.0062 0.0138 0.0000 0.1529 0.0081 8. O 1.7877 0.0170 0.0024 0.0531 0.0138 0.0010 0.1529 0.0000 0.0070 9. C 0.0121 0.0009 0.0067 1.0267 0.0156 0.0010 0.0081 0.0070 0.0000 10. H 0.0010 0.0001 0.0000 0.0036 0.0015 0.0002 0.0003 0.0006 0.9230 11. H 0.0006 0.0002 0.0006 0.0058 0.0113 0.0008 0.0006 0.0012 0.9176 12. H 0.0115 0.0001 0.0001 0.0028 0.0015 0.0001 0.0009 0.0017 0.9244 13. C 0.0067 1.0267 0.0121 0.0009 0.0081 0.0069 0.0156 0.0010 0.0001 14. H 0.0000 0.0036 0.0010 0.0001 0.0003 0.0006 0.0015 0.0002 0.0000 15. H 0.0006 0.0058 0.0006 0.0002 0.0006 0.0012 0.0113 0.0008 0.0000 16. H 0.0001 0.0028 0.0115 0.0001 0.0009 0.0017 0.0015 0.0001 0.0000 17. H 0.0048 0.0005 0.0031 0.8830 0.0164 0.0033 0.0040 0.0139 0.0057 18. H 0.0031 0.8830 0.0048 0.0005 0.0040 0.0139 0.0164 0.0033 0.0001 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0010 0.0006 0.0115 0.0067 0.0000 0.0006 0.0001 0.0048 0.0031 2. C 0.0001 0.0002 0.0001 1.0267 0.0036 0.0058 0.0028 0.0005 0.8830 3. C 0.0000 0.0006 0.0001 0.0121 0.0010 0.0006 0.0115 0.0031 0.0048 4. C 0.0036 0.0058 0.0028 0.0009 0.0001 0.0002 0.0001 0.8830 0.0005 5. O 0.0015 0.0113 0.0015 0.0081 0.0003 0.0006 0.0009 0.0164 0.0040 6. O 0.0002 0.0008 0.0001 0.0069 0.0006 0.0012 0.0017 0.0033 0.0139 7. O 0.0003 0.0006 0.0009 0.0156 0.0015 0.0113 0.0015 0.0040 0.0164 8. O 0.0006 0.0012 0.0017 0.0010 0.0002 0.0008 0.0001 0.0139 0.0033 9. C 0.9230 0.9176 0.9244 0.0001 0.0000 0.0000 0.0000 0.0057 0.0001 10. H 0.0000 0.0008 0.0006 0.0000 0.0000 0.0000 0.0000 0.0146 0.0000 11. H 0.0008 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 12. H 0.0006 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 0.0000 13. C 0.0000 0.0000 0.0000 0.0000 0.9230 0.9176 0.9244 0.0001 0.0057 14. H 0.0000 0.0000 0.0000 0.9230 0.0000 0.0008 0.0006 0.0000 0.0146 15. H 0.0000 0.0000 0.0000 0.9176 0.0008 0.0000 0.0007 0.0000 0.0005 16. H 0.0000 0.0000 0.0000 0.9244 0.0006 0.0007 0.0000 0.0000 0.0014 17. H 0.0146 0.0005 0.0014 0.0001 0.0000 0.0000 0.0000 0.0000 0.0007 18. H 0.0000 0.0000 0.0000 0.0057 0.0146 0.0005 0.0014 0.0007 0.0000 Wiberg bond index, Totals by atom: Atom 1 ---- ------ 1. C 3.8223 2. C 3.8347 3. C 3.8223 4. C 3.8347 5. O 2.1296 6. O 2.0578 7. O 2.1296 8. O 2.0578 9. C 3.8490 10. H 0.9464 11. H 0.9408 12. H 0.9459 13. C 3.8490 14. H 0.9464 15. H 0.9408 16. H 0.9459 17. H 0.9520 18. H 0.9520 Atom-atom overlap-weighted NAO bond order: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0000 0.0045 -0.0124 0.8704 -0.0083 0.0002 0.8708 1.3290 -0.0024 2. C 0.0045 0.0000 0.8704 -0.0025 -0.0295 -0.0140 0.6891 0.0052 0.0007 3. C -0.0124 0.8704 0.0000 0.0045 0.8708 1.3290 -0.0083 0.0002 0.0074 4. C 0.8704 -0.0025 0.0045 0.0000 0.6891 0.0052 -0.0295 -0.0140 0.8652 5. O -0.0083 -0.0295 0.8708 0.6891 0.0000 -0.0348 -0.0003 0.0006 -0.0189 6. O 0.0002 -0.0140 1.3290 0.0052 -0.0348 0.0000 0.0006 -0.0000 -0.0001 7. O 0.8708 0.6891 -0.0083 -0.0295 -0.0003 0.0006 0.0000 -0.0348 0.0033 8. O 1.3290 0.0052 0.0002 -0.0140 0.0006 -0.0000 -0.0348 0.0000 -0.0001 9. C -0.0024 0.0007 0.0074 0.8652 -0.0189 -0.0001 0.0033 -0.0001 0.0000 10. H -0.0067 -0.0000 0.0002 -0.0030 -0.0002 -0.0000 0.0002 0.0020 0.7524 11. H -0.0041 -0.0000 -0.0000 0.0109 0.0031 0.0000 0.0002 0.0039 0.7512 12. H 0.0071 -0.0000 0.0000 0.0012 -0.0009 -0.0000 -0.0001 0.0002 0.7535 13. C 0.0074 0.8652 -0.0024 0.0007 0.0033 -0.0001 -0.0189 -0.0001 0.0000 14. H 0.0002 -0.0030 -0.0067 -0.0000 0.0002 0.0020 -0.0002 -0.0000 0.0000 15. H -0.0000 0.0109 -0.0041 -0.0000 0.0002 0.0039 0.0031 0.0000 -0.0000 16. H 0.0000 0.0012 0.0071 -0.0000 -0.0001 0.0002 -0.0009 -0.0000 -0.0000 17. H 0.0050 -0.0013 -0.0070 0.7464 -0.0177 0.0002 -0.0018 -0.0001 -0.0069 18. H -0.0070 0.7464 0.0050 -0.0013 -0.0018 -0.0001 -0.0177 0.0002 0.0001 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C -0.0067 -0.0041 0.0071 0.0074 0.0002 -0.0000 0.0000 0.0050 -0.0070 2. C -0.0000 -0.0000 -0.0000 0.8652 -0.0030 0.0109 0.0012 -0.0013 0.7464 3. C 0.0002 -0.0000 0.0000 -0.0024 -0.0067 -0.0041 0.0071 -0.0070 0.0050 4. C -0.0030 0.0109 0.0012 0.0007 -0.0000 -0.0000 -0.0000 0.7464 -0.0013 5. O -0.0002 0.0031 -0.0009 0.0033 0.0002 0.0002 -0.0001 -0.0177 -0.0018 6. O -0.0000 0.0000 -0.0000 -0.0001 0.0020 0.0039 0.0002 0.0002 -0.0001 7. O 0.0002 0.0002 -0.0001 -0.0189 -0.0002 0.0031 -0.0009 -0.0018 -0.0177 8. O 0.0020 0.0039 0.0002 -0.0001 -0.0000 0.0000 -0.0000 -0.0001 0.0002 9. C 0.7524 0.7512 0.7535 0.0000 0.0000 -0.0000 -0.0000 -0.0069 0.0001 10. H 0.0000 0.0017 -0.0025 0.0000 -0.0000 -0.0000 0.0000 0.0080 -0.0000 11. H 0.0017 0.0000 0.0006 -0.0000 -0.0000 -0.0000 0.0000 -0.0033 -0.0000 12. H -0.0025 0.0006 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0067 -0.0000 13. C 0.0000 -0.0000 -0.0000 0.0000 0.7524 0.7512 0.7535 0.0001 -0.0069 14. H -0.0000 -0.0000 0.0000 0.7524 0.0000 0.0017 -0.0025 -0.0000 0.0080 15. H -0.0000 -0.0000 0.0000 0.7512 0.0017 0.0000 0.0006 -0.0000 -0.0033 16. H 0.0000 0.0000 0.0000 0.7535 -0.0025 0.0006 0.0000 -0.0000 -0.0067 17. H 0.0080 -0.0033 -0.0067 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0018 18. H -0.0000 -0.0000 -0.0000 -0.0069 0.0080 -0.0033 -0.0067 0.0018 0.0000 Atom-atom overlap-weighted NAO bond order, Totals by atom: Atom 1 ---- ------ 1. C 3.0536 2. C 3.1433 3. C 3.0536 4. C 3.1433 5. O 1.4549 6. O 1.2922 7. O 1.4549 8. O 1.2922 9. C 3.1053 10. H 0.7520 11. H 0.7640 12. H 0.7525 13. C 3.1053 14. H 0.7520 15. H 0.7640 16. H 0.7525 17. H 0.7168 18. H 0.7168 MO bond order: Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C 0.0000 -0.0585 -0.0176 -0.3396 0.1872 -0.0799 0.5236 -1.2015 0.0425 2. C -0.0585 0.0000 0.6277 0.0119 0.0542 -0.0133 -1.7581 -0.1062 0.0107 3. C -0.0176 0.6277 0.0000 0.0294 0.8074 0.9325 -0.1125 -0.0202 -0.0144 4. C -0.3396 0.0119 0.0294 0.0000 -0.0143 -0.0531 -0.0569 -0.0934 0.3785 5. O 0.1872 0.0542 0.8074 -0.0143 0.0000 -0.4035 0.1030 -0.0758 -0.1506 6. O -0.0799 -0.0133 0.9325 -0.0531 -0.4035 0.0000 0.1260 0.0172 0.0186 7. O 0.5236 -1.7581 -0.1125 -0.0569 0.1030 0.1260 0.0000 -0.0307 0.0337 8. O -1.2015 -0.1062 -0.0202 -0.0934 -0.0758 0.0172 -0.0307 0.0000 -0.0080 9. C 0.0425 0.0107 -0.0144 0.3785 -0.1506 0.0186 0.0337 -0.0080 0.0000 10. H -0.0295 -0.0091 -0.0075 0.1163 -0.0023 0.0273 -0.0105 -0.0031 -0.4237 11. H -0.0268 0.0153 0.0073 -0.0600 -0.0262 -0.0103 -0.0159 -0.0292 -0.3126 12. H 0.1815 0.0096 -0.0017 0.0033 0.0422 0.0008 -0.0106 -0.0207 1.3653 13. C 0.0200 0.8379 0.0624 0.0448 -0.0085 -0.0947 0.0676 0.0176 0.0038 14. H 0.0038 -0.0025 0.0201 -0.0038 0.0196 -0.0009 -0.0791 0.0030 0.0101 15. H -0.0181 0.1042 0.0085 0.0023 0.0124 0.0523 0.1766 0.0233 0.0015 16. H 0.0186 -0.0583 -0.0132 -0.0091 0.0130 0.0146 -0.0790 -0.0104 -0.0028 17. H 0.0270 -0.0024 -0.0347 1.3668 -0.1196 0.0628 -0.0739 0.0052 -0.0247 18. H -0.0370 1.0970 0.0823 0.0196 -0.0430 -0.1513 -0.1016 0.0494 0.0091 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C -0.0295 -0.0268 0.1815 0.0200 0.0038 -0.0181 0.0186 0.0270 -0.0370 2. C -0.0091 0.0153 0.0096 0.8379 -0.0025 0.1042 -0.0583 -0.0024 1.0970 3. C -0.0075 0.0073 -0.0017 0.0624 0.0201 0.0085 -0.0132 -0.0347 0.0823 4. C 0.1163 -0.0600 0.0033 0.0448 -0.0038 0.0023 -0.0091 1.3668 0.0196 5. O -0.0023 -0.0262 0.0422 -0.0085 0.0196 0.0124 0.0130 -0.1196 -0.0430 6. O 0.0273 -0.0103 0.0008 -0.0947 -0.0009 0.0523 0.0146 0.0628 -0.1513 7. O -0.0105 -0.0159 -0.0106 0.0676 -0.0791 0.1766 -0.0790 -0.0739 -0.1016 8. O -0.0031 -0.0292 -0.0207 0.0176 0.0030 0.0233 -0.0104 0.0052 0.0494 9. C -0.4237 -0.3126 1.3653 0.0038 0.0101 0.0015 -0.0028 -0.0247 0.0091 10. H 0.0000 -0.0169 -0.0109 0.0004 -0.0043 -0.0006 0.0014 0.1623 -0.0009 11. H -0.0169 0.0000 0.0022 0.0009 -0.0008 -0.0045 0.0022 -0.0297 0.0003 12. H -0.0109 0.0022 0.0000 0.0010 0.0010 0.0017 0.0024 -0.0536 -0.0002 13. C 0.0004 0.0009 0.0010 0.0000 -0.2271 1.7953 0.1157 -0.0002 -0.0255 14. H -0.0043 -0.0008 0.0010 -0.2271 0.0000 0.0101 -0.0260 -0.0014 0.1635 15. H -0.0006 -0.0045 0.0017 1.7953 0.0101 0.0000 0.0109 0.0005 -0.0275 16. H 0.0014 0.0022 0.0024 0.1157 -0.0260 0.0109 0.0000 -0.0016 -0.0531 17. H 0.1623 -0.0297 -0.0536 -0.0002 -0.0014 0.0005 -0.0016 0.0000 0.0221 18. H -0.0009 0.0003 -0.0002 -0.0255 0.1635 -0.0275 -0.0531 0.0221 0.0000 MO atomic valencies: Atom 1 ---- ------ 1. C -0.8044 2. C 0.7601 3. C 2.3557 4. C 1.3428 5. O 0.3951 6. O 0.4451 7. O -1.2982 8. O -1.4835 9. C 0.9369 10. H -0.2117 11. H -0.5046 12. H 1.5135 13. C 2.6114 14. H -0.1150 15. H 2.1487 16. H -0.0748 17. H 1.3050 18. H 1.0030 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 74.04326 1.95674 10 21 0 7 6 4 0.79 2(2) 1.90 74.23187 1.76813 10 22 0 6 8 4 0.15 3(3) 1.90 73.35151 2.64849 10 23 0 5 6 4 1.00 4(4) 1.90 73.96778 2.03222 10 22 0 6 7 4 0.15 5(5) 1.90 73.35151 2.64849 10 23 0 5 6 4 1.00 6(6) 1.90 73.96778 2.03222 10 22 0 6 7 4 0.15 7(7) 1.90 73.35151 2.64849 10 23 0 5 6 4 1.00 8(8) 1.90 73.96778 2.03222 10 22 0 6 7 4 0.15 9(9) 1.90 73.35151 2.64849 10 23 0 5 6 4 1.00 10(1) 1.80 74.81782 1.18218 10 20 0 8 0 4 0.15 11(2) 1.80 74.81782 1.18218 10 20 0 8 0 4 0.15 12(1) 1.70 74.81782 1.18218 10 20 0 8 0 4 0.15 13(2) 1.70 74.81782 1.18218 10 20 0 8 0 4 0.15 14(1) 1.60 74.81782 1.18218 10 20 0 8 0 4 0.15 15(2) 1.60 74.81782 1.18218 10 20 0 8 0 4 0.15 16(1) 1.50 74.81782 1.18218 10 20 0 8 0 4 0.15 17(2) 1.50 74.81782 1.18218 10 20 0 8 0 4 0.15 18(1) 1.60 74.81782 1.18218 10 20 0 8 0 4 0.15 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 19.99418 ( 99.971% of 20) Valence Lewis 54.82364 ( 97.899% of 56) ================== ============================ Total Lewis 74.81782 ( 98.444% of 76) ----------------------------------------------------- Valence non-Lewis 0.99656 ( 1.311% of 76) Rydberg non-Lewis 0.18562 ( 0.244% of 76) ================== ============================ Total non-Lewis 1.18218 ( 1.556% of 76) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98412) BD ( 1) C 1 - C 4 ( 47.61%) 0.6900* C 1 s( 38.76%)p 1.58( 61.18%)d 0.00( 0.07%) 0.0001 0.6215 -0.0366 -0.1309 -0.0143 0.7314 -0.0197 0.2431 -0.0063 -0.0001 -0.0007 0.0133 -0.0213 -0.0055 ( 52.39%) 0.7238* C 4 s( 26.97%)p 2.71( 72.96%)d 0.00( 0.07%) 0.0001 0.5193 -0.0075 0.1492 -0.0186 -0.7863 -0.0057 -0.2977 0.0054 -0.0106 -0.0041 0.0128 -0.0178 -0.0081 2. (1.99187) BD ( 1) C 1 - O 7 ( 29.90%) 0.5468* C 1 s( 27.36%)p 2.64( 72.31%)d 0.01( 0.33%) 0.0001 -0.5229 -0.0101 -0.7975 -0.0197 0.2876 0.0450 0.0399 0.0184 0.0236 0.0019 0.0036 -0.0458 0.0254 ( 70.10%) 0.8372* O 7 s( 33.05%)p 2.02( 66.87%)d 0.00( 0.07%) 0.0001 -0.5749 -0.0033 0.7846 0.0099 -0.2280 0.0089 -0.0315 0.0058 0.0201 0.0060 -0.0033 -0.0118 0.0125 3. (1.99452) BD ( 1) C 1 - O 8 ( 33.29%) 0.5770* C 1 s( 33.41%)p 1.99( 66.41%)d 0.01( 0.17%) -0.0003 0.5757 0.0522 -0.5720 -0.0269 -0.4895 -0.0516 -0.3061 -0.0157 0.0333 0.0180 0.0143 0.0036 -0.0100 ( 66.71%) 0.8167* O 8 s( 43.50%)p 1.30( 56.41%)d 0.00( 0.09%) 0.0000 0.6593 0.0186 0.5607 0.0155 0.4868 0.0108 0.1112 0.0037 0.0256 0.0078 0.0057 0.0040 -0.0118 4. (1.98896) BD ( 2) C 1 - O 8 ( 31.90%) 0.5648* C 1 s( 0.27%)p99.99( 99.19%)d 2.03( 0.54%) -0.0000 0.0515 0.0033 -0.1217 -0.0049 -0.3699 0.0068 0.9162 -0.0297 0.0248 -0.0499 -0.0343 -0.0082 -0.0323 ( 68.10%) 0.8253* O 8 s( 0.36%)p99.99( 99.48%)d 0.45( 0.16%) 0.0000 0.0596 0.0012 -0.0292 0.0016 -0.2666 -0.0019 0.9606 0.0077 -0.0088 0.0275 0.0214 0.0060 0.0169 5. (1.98412) BD ( 1) C 2 - C 3 ( 52.39%) 0.7238* C 2 s( 26.97%)p 2.71( 72.96%)d 0.00( 0.07%) 0.0001 0.5193 -0.0075 -0.1492 0.0186 0.7863 0.0057 -0.2978 0.0054 -0.0106 0.0041 -0.0128 -0.0178 -0.0081 ( 47.61%) 0.6900* C 3 s( 38.76%)p 1.58( 61.18%)d 0.00( 0.07%) 0.0001 0.6215 -0.0366 0.1309 0.0143 -0.7314 0.0197 0.2431 -0.0063 -0.0001 0.0007 -0.0133 -0.0213 -0.0055 6. (1.98205) BD ( 1) C 2 - O 7 ( 30.97%) 0.5565* C 2 s( 19.04%)p 4.24( 80.65%)d 0.02( 0.31%) -0.0002 0.4356 0.0246 -0.6426 0.0003 -0.5327 -0.0411 -0.3286 -0.0123 0.0387 0.0280 0.0178 0.0139 -0.0170 ( 69.03%) 0.8308* O 7 s( 29.59%)p 2.38( 70.34%)d 0.00( 0.07%) -0.0001 0.5440 0.0004 0.5635 0.0078 0.5223 -0.0102 0.3360 -0.0007 0.0145 0.0079 0.0172 -0.0105 -0.0069 7. (1.97973) BD ( 1) C 2 - C 13 ( 52.27%) 0.7230* C 2 s( 30.69%)p 2.26( 69.27%)d 0.00( 0.04%) -0.0001 0.5537 0.0177 0.7419 -0.0166 -0.3069 -0.0104 -0.2183 0.0099 -0.0107 -0.0098 0.0023 0.0096 -0.0070 ( 47.73%) 0.6908* C 13 s( 28.41%)p 2.52( 71.54%)d 0.00( 0.05%) 0.0005 0.5326 0.0197 -0.7611 -0.0155 0.3020 -0.0065 0.2110 0.0106 -0.0121 -0.0092 0.0035 0.0128 -0.0088 8. (1.96292) BD ( 1) C 2 - H 18 ( 61.92%) 0.7869* C 2 s( 23.33%)p 3.28( 76.63%)d 0.00( 0.04%) -0.0002 0.4827 -0.0198 -0.1086 0.0142 -0.0107 -0.0147 0.8683 -0.0018 -0.0017 -0.0085 0.0041 -0.0010 0.0175 ( 38.08%) 0.6171* H 18 s( 99.89%)p 0.00( 0.11%) 0.9994 -0.0064 0.0014 0.0020 -0.0332 9. (1.99187) BD ( 1) C 3 - O 5 ( 29.90%) 0.5468* C 3 s( 27.36%)p 2.64( 72.31%)d 0.01( 0.33%) -0.0001 0.5229 0.0101 -0.7975 -0.0197 0.2876 0.0450 -0.0399 -0.0184 -0.0236 0.0019 0.0036 0.0458 -0.0254 ( 70.10%) 0.8373* O 5 s( 33.05%)p 2.02( 66.87%)d 0.00( 0.07%) -0.0001 0.5749 0.0033 0.7845 0.0099 -0.2281 0.0089 0.0313 -0.0058 -0.0201 0.0060 -0.0033 0.0118 -0.0125 10. (1.99452) BD ( 1) C 3 - O 6 ( 33.29%) 0.5770* C 3 s( 33.41%)p 1.99( 66.41%)d 0.01( 0.17%) -0.0003 0.5757 0.0522 0.5720 0.0269 0.4896 0.0516 -0.3060 -0.0157 0.0333 -0.0180 -0.0143 0.0036 -0.0100 ( 66.71%) 0.8167* O 6 s( 43.50%)p 1.30( 56.41%)d 0.00( 0.09%) 0.0000 0.6593 0.0186 -0.5607 -0.0155 -0.4869 -0.0108 0.1109 0.0037 0.0256 -0.0078 -0.0057 0.0040 -0.0118 11. (1.98896) BD ( 2) C 3 - O 6 ( 31.90%) 0.5648* C 3 s( 0.27%)p99.99( 99.20%)d 2.03( 0.54%) -0.0000 0.0514 0.0033 0.1216 0.0050 0.3698 -0.0068 0.9162 -0.0297 0.0247 0.0499 0.0344 -0.0082 -0.0323 ( 68.10%) 0.8253* O 6 s( 0.36%)p99.99( 99.48%)d 0.45( 0.16%) 0.0000 0.0597 0.0012 0.0290 -0.0017 0.2664 0.0019 0.9607 0.0077 -0.0088 -0.0275 -0.0215 0.0060 0.0169 12. (1.98205) BD ( 1) C 4 - O 5 ( 30.97%) 0.5565* C 4 s( 19.04%)p 4.24( 80.65%)d 0.02( 0.31%) 0.0002 -0.4356 -0.0246 -0.6426 0.0002 -0.5326 -0.0411 0.3287 0.0123 -0.0387 0.0280 0.0178 -0.0140 0.0170 ( 69.03%) 0.8308* O 5 s( 29.59%)p 2.38( 70.34%)d 0.00( 0.07%) 0.0001 -0.5440 -0.0004 0.5635 0.0078 0.5223 -0.0102 -0.3360 0.0007 -0.0145 0.0079 0.0172 0.0105 0.0069 13. (1.97973) BD ( 1) C 4 - C 9 ( 52.27%) 0.7230* C 4 s( 30.69%)p 2.26( 69.27%)d 0.00( 0.04%) -0.0001 0.5537 0.0177 -0.7419 0.0166 0.3069 0.0104 -0.2183 0.0099 -0.0107 0.0098 -0.0023 0.0096 -0.0070 ( 47.73%) 0.6908* C 9 s( 28.41%)p 2.52( 71.54%)d 0.00( 0.05%) 0.0005 0.5326 0.0197 0.7611 0.0155 -0.3020 0.0065 0.2110 0.0106 -0.0121 0.0092 -0.0035 0.0128 -0.0088 14. (1.96292) BD ( 1) C 4 - H 17 ( 61.92%) 0.7869* C 4 s( 23.33%)p 3.28( 76.63%)d 0.00( 0.04%) -0.0002 0.4826 -0.0198 0.1086 -0.0142 0.0108 0.0147 0.8683 -0.0019 -0.0017 0.0086 -0.0041 -0.0010 0.0175 ( 38.08%) 0.6171* H 17 s( 99.89%)p 0.00( 0.11%) 0.9994 -0.0064 -0.0014 -0.0020 -0.0332 15. (1.98614) BD ( 1) C 9 - H 10 ( 62.08%) 0.7879* C 9 s( 23.86%)p 3.19( 76.11%)d 0.00( 0.03%) -0.0000 -0.4884 0.0068 0.0931 0.0187 -0.0197 -0.0103 0.8669 -0.0064 -0.0002 -0.0002 -0.0007 -0.0004 -0.0161 ( 37.92%) 0.6158* H 10 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0022 -0.0045 0.0010 -0.0309 16. (1.97926) BD ( 1) C 9 - H 11 ( 62.30%) 0.7893* C 9 s( 23.83%)p 3.19( 76.14%)d 0.00( 0.03%) 0.0000 0.4882 -0.0053 -0.6320 -0.0123 -0.5016 0.0126 0.3317 -0.0095 0.0111 -0.0079 -0.0086 -0.0011 -0.0032 ( 37.70%) 0.6140* H 11 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0004 0.0237 0.0189 -0.0096 17. (1.98467) BD ( 1) C 9 - H 12 ( 61.93%) 0.7870* C 9 s( 23.91%)p 3.18( 76.06%)d 0.00( 0.03%) 0.0000 0.4890 -0.0034 -0.1046 -0.0143 0.8100 -0.0056 0.3053 -0.0110 0.0004 -0.0008 0.0110 -0.0116 -0.0043 ( 38.07%) 0.6170* H 12 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0012 0.0043 -0.0293 -0.0095 18. (1.98614) BD ( 1) C 13 - H 14 ( 62.08%) 0.7879* C 13 s( 23.86%)p 3.19( 76.11%)d 0.00( 0.03%) -0.0000 -0.4884 0.0068 -0.0930 -0.0187 0.0198 0.0103 0.8669 -0.0064 -0.0002 0.0002 0.0007 -0.0004 -0.0161 ( 37.92%) 0.6158* H 14 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0022 0.0045 -0.0010 -0.0309 19. (1.97926) BD ( 1) C 13 - H 15 ( 62.30%) 0.7893* C 13 s( 23.83%)p 3.19( 76.14%)d 0.00( 0.03%) 0.0000 0.4882 -0.0053 0.6320 0.0123 0.5016 -0.0126 0.3317 -0.0095 0.0111 0.0079 0.0086 -0.0011 -0.0032 ( 37.70%) 0.6140* H 15 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0004 -0.0237 -0.0189 -0.0096 20. (1.98467) BD ( 1) C 13 - H 16 ( 61.93%) 0.7870* C 13 s( 23.91%)p 3.18( 76.06%)d 0.00( 0.03%) -0.0000 -0.4890 0.0034 -0.1046 -0.0143 0.8100 -0.0056 -0.3053 0.0110 -0.0004 -0.0008 0.0110 0.0116 0.0043 ( 38.07%) 0.6170* H 16 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0012 0.0043 -0.0293 0.0095 21. (1.99925) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0001 -0.0000 -0.0003 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 22. (1.99901) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99925) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0001 0.0000 0.0003 0.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 24. (1.99901) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 25. (1.99971) CR ( 1) O 5 s(100.00%) 1.0000 0.0002 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 26. (1.99977) CR ( 1) O 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0003 -0.0000 0.0002 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 27. (1.99971) CR ( 1) O 7 s(100.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 28. (1.99977) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0003 0.0000 -0.0002 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 29. (1.99935) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 -0.0000 -0.0004 -0.0000 0.0001 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 30. (1.99935) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 -0.0000 0.0004 0.0000 -0.0001 0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 31. (1.95686) LP ( 1) O 5 s( 37.20%)p 1.69( 62.75%)d 0.00( 0.05%) -0.0002 0.6099 0.0017 -0.2306 0.0025 0.7055 -0.0021 -0.2767 0.0008 0.0103 -0.0049 0.0111 0.0140 0.0051 32. (1.80206) LP ( 2) O 5 s( 0.13%)p99.99( 99.80%)d 0.57( 0.07%) 0.0001 0.0356 -0.0035 -0.1124 0.0023 -0.4202 0.0025 -0.8993 -0.0001 -0.0022 -0.0125 0.0158 -0.0107 -0.0141 33. (1.97605) LP ( 1) O 6 s( 56.13%)p 0.78( 43.85%)d 0.00( 0.02%) -0.0005 0.7491 -0.0107 0.4765 -0.0036 0.4238 -0.0005 -0.1784 0.0001 -0.0096 0.0044 0.0046 -0.0015 0.0064 34. (1.84262) LP ( 2) O 6 s( 0.03%)p99.99( 99.87%)d 3.61( 0.10%) -0.0001 0.0168 0.0003 0.6755 -0.0080 -0.7149 0.0073 0.1768 -0.0021 0.0030 0.0016 -0.0101 -0.0301 0.0020 35. (1.95687) LP ( 1) O 7 s( 37.20%)p 1.69( 62.75%)d 0.00( 0.05%) -0.0002 0.6099 0.0017 0.2306 -0.0025 -0.7055 0.0021 -0.2767 0.0008 0.0103 0.0049 -0.0111 0.0140 0.0051 36. (1.80205) LP ( 2) O 7 s( 0.13%)p99.99( 99.80%)d 0.57( 0.07%) 0.0001 0.0357 -0.0035 0.1122 -0.0023 0.4203 -0.0026 -0.8993 -0.0001 -0.0022 0.0125 -0.0158 -0.0107 -0.0141 37. (1.97605) LP ( 1) O 8 s( 56.13%)p 0.78( 43.85%)d 0.00( 0.02%) -0.0005 0.7491 -0.0107 -0.4765 0.0036 -0.4238 0.0005 -0.1785 0.0001 -0.0096 -0.0044 -0.0046 -0.0015 0.0064 38. (1.84262) LP ( 2) O 8 s( 0.03%)p99.99( 99.87%)d 3.61( 0.10%) -0.0001 0.0168 0.0003 -0.6755 0.0080 0.7149 -0.0073 0.1768 -0.0021 0.0030 -0.0016 0.0102 -0.0301 0.0020 39. (0.02021) RY*( 1) C 1 s( 21.25%)p 3.69( 78.49%)d 0.01( 0.26%) -0.0000 -0.0605 0.4569 0.0230 -0.5646 0.0431 -0.6326 0.0150 -0.2518 -0.0300 -0.0305 -0.0124 -0.0141 0.0208 40. (0.01215) RY*( 2) C 1 s( 0.12%)p99.99( 50.31%)d99.99( 49.58%) 0.0000 0.0329 0.0105 0.0494 -0.5316 -0.0331 0.4537 -0.0148 0.1043 0.0398 -0.1055 0.1784 -0.6669 0.0808 41. (0.00677) RY*( 3) C 1 s( 0.31%)p 8.23( 2.51%)d99.99( 97.18%) 0.0000 0.0007 0.0552 0.0003 0.0616 -0.0248 -0.0745 0.0656 0.1043 -0.3250 0.8509 0.2148 -0.1462 0.2733 42. (0.00387) RY*( 4) C 1 s( 0.38%)p99.99( 42.77%)d99.99( 56.86%) -0.0000 0.0172 0.0591 -0.0231 -0.4313 0.0075 0.4762 -0.0039 -0.1195 -0.4352 0.1286 -0.2760 0.5085 -0.1668 43. (0.00338) RY*( 5) C 1 s( 46.53%)p 0.68( 31.83%)d 0.47( 21.64%) -0.0000 0.0054 0.6821 0.0208 0.2857 0.0451 0.3482 -0.0026 -0.3361 0.3645 0.2045 -0.1316 -0.0940 -0.1247 44. (0.00244) RY*( 6) C 1 s( 4.08%)p12.37( 50.47%)d11.14( 45.45%) -0.0000 0.0051 0.2020 0.0208 -0.2353 0.0116 0.0556 0.0320 0.6668 0.4991 0.1097 0.1426 0.3984 0.1194 45. (0.00084) RY*( 7) C 1 s( 26.21%)p 0.63( 16.53%)d 2.18( 57.26%) -0.0000 0.0147 0.5117 -0.0205 0.2582 0.0085 0.0598 0.0175 0.3070 -0.5449 -0.4099 0.2971 0.0180 0.1382 46. (0.00021) RY*( 8) C 1 s( 1.18%)p23.52( 27.74%)d60.28( 71.08%) -0.0000 0.0035 0.1085 -0.0028 0.0584 0.0064 -0.1636 -0.0128 0.4970 -0.1444 0.0975 -0.6367 -0.3229 -0.4134 47. (0.00005) RY*( 9) C 1 s( 0.15%)p 1.72( 0.26%)d99.99( 99.58%) 48. (0.00418) RY*( 1) C 2 s( 10.40%)p 6.67( 69.40%)d 1.94( 20.19%) -0.0000 -0.0138 0.3222 -0.0003 -0.6202 0.0435 -0.5538 0.0188 -0.0220 -0.1185 0.1422 -0.0666 0.4029 -0.0301 49. (0.00275) RY*( 2) C 2 s( 4.66%)p18.75( 87.31%)d 1.73( 8.03%) 0.0000 0.0194 0.2149 -0.0266 -0.4672 -0.0060 0.7056 0.0153 0.3951 0.0844 -0.0781 -0.0824 0.1239 -0.2120 50. (0.00207) RY*( 3) C 2 s( 11.90%)p 2.23( 26.52%)d 5.17( 61.58%) -0.0000 -0.0150 0.3446 0.0170 0.4615 0.0116 -0.1760 0.0217 0.1429 0.3235 -0.0648 -0.3743 0.2115 -0.5675 51. (0.00157) RY*( 4) C 2 s( 4.97%)p11.06( 54.99%)d 8.05( 40.04%) -0.0000 0.0076 0.2229 -0.0017 -0.1237 0.0107 0.1622 -0.0025 -0.7129 0.2641 -0.5562 -0.0702 0.0840 0.0966 52. (0.00127) RY*( 5) C 2 s( 3.25%)p 4.06( 13.22%)d25.68( 83.53%) 0.0000 -0.0052 0.1803 -0.0146 -0.2101 -0.0100 -0.2556 0.0051 0.1494 -0.1891 -0.4013 0.0109 -0.7440 -0.2912 53. (0.00084) RY*( 6) C 2 s( 15.26%)p 0.91( 13.97%)d 4.64( 70.77%) 0.0000 0.0069 0.3906 -0.0225 0.2313 -0.0249 0.2211 0.0011 -0.1900 -0.7775 0.0969 -0.2981 0.0326 0.0620 54. (0.00059) RY*( 7) C 2 s( 34.64%)p 0.13( 4.51%)d 1.76( 60.85%) -0.0000 -0.0065 0.5885 0.0263 0.0571 0.0247 0.0946 0.0234 -0.1762 0.2698 0.5119 0.4315 -0.2937 0.0338 55. (0.00018) RY*( 8) C 2 s( 0.67%)p 6.66( 4.44%)d99.99( 94.89%) -0.0000 -0.0053 0.0815 -0.0081 0.1853 0.0133 -0.0130 -0.0013 0.0985 -0.2687 -0.3500 0.7523 0.3565 -0.2474 56. (0.00015) RY*( 9) C 2 s( 14.21%)p 1.84( 26.12%)d 4.20( 59.67%) 0.0000 -0.0022 0.3769 -0.0096 0.1811 0.0029 -0.1131 -0.0117 0.4641 0.1319 -0.3227 -0.0464 0.0436 0.6864 57. (0.02021) RY*( 1) C 3 s( 21.24%)p 3.69( 78.49%)d 0.01( 0.26%) -0.0000 -0.0605 0.4569 -0.0231 0.5646 -0.0431 0.6327 0.0150 -0.2515 -0.0299 0.0306 0.0124 -0.0141 0.0207 58. (0.01215) RY*( 2) C 3 s( 0.12%)p99.99( 50.31%)d99.99( 49.57%) 0.0000 0.0329 0.0105 -0.0494 0.5316 0.0331 -0.4538 -0.0148 0.1043 0.0397 0.1055 -0.1782 -0.6669 0.0807 59. (0.00677) RY*( 3) C 3 s( 0.31%)p 8.16( 2.52%)d99.99( 97.17%) 0.0000 0.0007 0.0556 -0.0003 -0.0619 0.0248 0.0746 0.0656 0.1043 -0.3245 -0.8509 -0.2149 -0.1465 0.2732 60. (0.00387) RY*( 4) C 3 s( 0.38%)p99.99( 42.76%)d99.99( 56.85%) -0.0000 0.0172 0.0595 0.0231 0.4311 -0.0075 -0.4763 -0.0038 -0.1197 -0.4352 -0.1292 0.2758 0.5085 -0.1666 61. (0.00338) RY*( 5) C 3 s( 46.53%)p 0.68( 31.82%)d 0.47( 21.65%) -0.0000 0.0054 0.6821 -0.0208 -0.2859 -0.0451 -0.3478 -0.0026 -0.3362 0.3648 -0.2041 0.1315 -0.0942 -0.1248 62. (0.00244) RY*( 6) C 3 s( 4.08%)p12.37( 50.46%)d11.15( 45.46%) -0.0000 0.0051 0.2019 -0.0208 0.2352 -0.0116 -0.0558 0.0320 0.6668 0.4993 -0.1097 -0.1426 0.3984 0.1194 63. (0.00084) RY*( 7) C 3 s( 26.21%)p 0.63( 16.53%)d 2.19( 57.26%) -0.0000 0.0148 0.5117 0.0205 -0.2581 -0.0085 -0.0599 0.0175 0.3070 -0.5449 0.4098 -0.2971 0.0180 0.1383 64. (0.00021) RY*( 8) C 3 s( 1.18%)p23.51( 27.74%)d60.22( 71.08%) -0.0000 0.0035 0.1086 0.0028 -0.0585 -0.0064 0.1634 -0.0128 0.4971 -0.1444 -0.0975 0.6369 -0.3226 -0.4131 65. (0.00005) RY*( 9) C 3 s( 0.15%)p 1.73( 0.27%)d99.99( 99.58%) 66. (0.00418) RY*( 1) C 4 s( 10.40%)p 6.67( 69.40%)d 1.94( 20.20%) -0.0000 -0.0138 0.3223 0.0003 0.6202 -0.0435 0.5537 0.0188 -0.0220 -0.1185 -0.1422 0.0667 0.4029 -0.0301 67. (0.00275) RY*( 2) C 4 s( 4.65%)p18.77( 87.32%)d 1.73( 8.03%) 0.0000 0.0194 0.2148 0.0266 0.4672 0.0060 -0.7057 0.0153 0.3949 0.0844 0.0781 0.0824 0.1239 -0.2119 68. (0.00207) RY*( 3) C 4 s( 11.90%)p 2.23( 26.50%)d 5.18( 61.60%) -0.0000 -0.0150 0.3447 -0.0170 -0.4613 -0.0116 0.1759 0.0217 0.1428 0.3236 0.0649 0.3743 0.2115 -0.5676 69. (0.00157) RY*( 4) C 4 s( 4.97%)p11.07( 55.02%)d 8.05( 40.01%) -0.0000 0.0076 0.2228 0.0017 0.1235 -0.0107 -0.1623 -0.0025 -0.7131 0.2640 0.5558 0.0703 0.0846 0.0970 70. (0.00127) RY*( 5) C 4 s( 3.26%)p 4.05( 13.20%)d25.65( 83.54%) 0.0000 -0.0052 0.1804 0.0146 0.2103 0.0100 0.2555 0.0051 0.1489 -0.1887 0.4019 -0.0110 -0.7439 -0.2912 71. (0.00084) RY*( 6) C 4 s( 15.26%)p 0.91( 13.96%)d 4.64( 70.78%) 0.0000 0.0069 0.3906 0.0225 -0.2313 0.0249 -0.2211 0.0011 -0.1898 -0.7776 -0.0971 0.2981 0.0323 0.0618 72. (0.00059) RY*( 7) C 4 s( 34.64%)p 0.13( 4.51%)d 1.76( 60.85%) -0.0000 -0.0065 0.5885 -0.0263 -0.0571 -0.0247 -0.0946 0.0234 -0.1762 0.2700 -0.5119 -0.4314 -0.2937 0.0339 73. (0.00018) RY*( 8) C 4 s( 0.66%)p 6.70( 4.42%)d99.99( 94.93%) -0.0000 -0.0053 0.0810 0.0080 -0.1850 -0.0133 0.0127 -0.0013 0.0976 -0.2689 0.3493 -0.7524 0.3565 -0.2484 74. (0.00015) RY*( 9) C 4 s( 14.22%)p 1.84( 26.16%)d 4.19( 59.62%) 0.0000 -0.0022 0.3771 0.0096 -0.1815 -0.0029 0.1131 -0.0117 0.4644 0.1314 0.3233 0.0452 0.0442 0.6859 75. (0.00292) RY*( 1) O 5 s( 8.67%)p 9.86( 85.45%)d 0.68( 5.89%) -0.0000 -0.0109 0.2942 0.0002 -0.3662 0.0057 0.7784 -0.0029 -0.3382 0.0770 -0.0508 0.0531 0.2073 -0.0676 76. (0.00254) RY*( 2) O 5 s( 12.56%)p 6.82( 85.68%)d 0.14( 1.76%) 0.0000 0.0029 0.3544 0.0007 -0.3339 -0.0029 -0.5786 -0.0004 -0.6407 0.0295 0.0476 0.0454 -0.0122 -0.1108 77. (0.00123) RY*( 3) O 5 s( 67.54%)p 0.42( 28.58%)d 0.06( 3.88%) -0.0000 -0.0003 0.8218 0.0058 -0.0095 -0.0040 -0.0947 -0.0038 0.5260 0.1332 -0.1013 -0.0759 -0.0008 0.0712 78. (0.00069) RY*( 4) O 5 s( 4.64%)p17.36( 80.47%)d 3.21( 14.90%) -0.0000 -0.0051 0.2152 0.0007 0.7897 0.0022 0.1317 0.0022 -0.4045 0.3175 -0.0946 -0.0446 -0.1929 0.0064 79. (0.00016) RY*( 5) O 5 s( 0.12%)p16.06( 1.94%)d99.99( 97.93%) 0.0000 0.0011 0.0348 -0.0029 0.0127 0.0013 0.0544 0.0000 0.1277 0.2892 0.8075 0.2324 -0.1279 -0.4163 80. (0.00004) RY*( 6) O 5 s( 6.39%)p 1.33( 8.52%)d13.32( 85.09%) 81. (0.00005) RY*( 7) O 5 s( 0.04%)p99.99( 8.09%)d99.99( 91.87%) 82. (0.00001) RY*( 8) O 5 s( 0.04%)p15.78( 0.71%)d99.99( 99.25%) 83. (0.00002) RY*( 9) O 5 s( 0.04%)p22.11( 0.80%)d99.99( 99.16%) 84. (0.00200) RY*( 1) O 6 s( 0.69%)p99.99( 98.38%)d 1.33( 0.92%) 0.0000 0.0033 0.0833 0.0058 0.6855 -0.0052 -0.6792 0.0017 0.2294 -0.0151 0.0125 -0.0245 -0.0907 0.0050 85. (0.00064) RY*( 2) O 6 s( 0.69%)p99.99( 97.53%)d 2.58( 1.78%) -0.0000 -0.0001 0.0831 0.0003 0.0196 -0.0030 0.3408 -0.0107 0.9266 -0.0685 -0.1115 0.0255 0.0061 0.0041 86. (0.00045) RY*( 3) O 6 s( 97.05%)p 0.02( 2.14%)d 0.01( 0.81%) -0.0000 -0.0051 0.9851 0.0149 -0.1188 0.0128 -0.0283 -0.0041 -0.0779 -0.0746 0.0277 0.0057 0.0347 -0.0238 87. (0.00014) RY*( 4) O 6 s( 0.49%)p99.99( 94.66%)d 9.91( 4.85%) 0.0000 0.0164 0.0680 -0.0134 0.6914 -0.0095 0.6323 0.0046 -0.2616 -0.1946 0.0550 0.0353 -0.0764 0.0243 88. (0.00004) RY*( 5) O 6 s( 0.84%)p 5.25( 4.40%)d99.99( 94.76%) 89. (0.00000) RY*( 6) O 6 s( 0.02%)p74.89( 1.80%)d99.99( 98.18%) 90. (0.00000) RY*( 7) O 6 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 91. (0.00001) RY*( 8) O 6 s( 0.11%)p10.50( 1.20%)d99.99( 98.68%) 92. (0.00000) RY*( 9) O 6 s( 0.09%)p 0.55( 0.05%)d99.99( 99.86%) 93. (0.00292) RY*( 1) O 7 s( 8.67%)p 9.86( 85.45%)d 0.68( 5.89%) -0.0000 -0.0109 0.2942 -0.0002 0.3662 -0.0057 -0.7784 -0.0029 -0.3382 0.0770 0.0508 -0.0532 0.2073 -0.0676 94. (0.00254) RY*( 2) O 7 s( 12.57%)p 6.81( 85.67%)d 0.14( 1.76%) 0.0000 0.0029 0.3546 -0.0007 0.3338 0.0029 0.5786 -0.0004 -0.6407 0.0295 -0.0476 -0.0454 -0.0122 -0.1108 95. (0.00123) RY*( 3) O 7 s( 67.52%)p 0.42( 28.59%)d 0.06( 3.89%) -0.0000 -0.0003 0.8217 -0.0058 0.0096 0.0040 0.0946 -0.0038 0.5261 0.1331 0.1014 0.0759 -0.0008 0.0712 96. (0.00069) RY*( 4) O 7 s( 4.64%)p17.35( 80.47%)d 3.21( 14.90%) -0.0000 -0.0051 0.2153 -0.0007 -0.7898 -0.0022 -0.1318 0.0022 -0.4044 0.3174 0.0948 0.0446 -0.1929 0.0065 97. (0.00016) RY*( 5) O 7 s( 0.12%)p15.97( 1.94%)d99.99( 97.93%) 0.0000 0.0011 0.0349 0.0029 -0.0127 -0.0013 -0.0545 0.0000 0.1277 0.2894 -0.8074 -0.2324 -0.1282 -0.4162 98. (0.00004) RY*( 6) O 7 s( 6.39%)p 1.33( 8.52%)d13.32( 85.09%) 99. (0.00005) RY*( 7) O 7 s( 0.04%)p99.99( 8.09%)d99.99( 91.87%) 100. (0.00001) RY*( 8) O 7 s( 0.04%)p15.74( 0.71%)d99.99( 99.25%) 101. (0.00002) RY*( 9) O 7 s( 0.04%)p22.01( 0.80%)d99.99( 99.16%) 102. (0.00200) RY*( 1) O 8 s( 0.69%)p99.99( 98.38%)d 1.33( 0.92%) 0.0000 0.0033 0.0832 -0.0058 -0.6855 0.0052 0.6792 0.0017 0.2292 -0.0151 -0.0125 0.0245 -0.0907 0.0050 103. (0.00064) RY*( 2) O 8 s( 0.69%)p99.99( 97.53%)d 2.58( 1.78%) -0.0000 -0.0001 0.0832 -0.0003 -0.0201 0.0030 -0.3409 -0.0107 0.9266 -0.0684 0.1115 -0.0255 0.0060 0.0041 104. (0.00045) RY*( 3) O 8 s( 97.05%)p 0.02( 2.14%)d 0.01( 0.81%) -0.0000 -0.0051 0.9851 -0.0149 0.1188 -0.0128 0.0283 -0.0041 -0.0779 -0.0745 -0.0278 -0.0056 0.0347 -0.0238 105. (0.00014) RY*( 4) O 8 s( 0.49%)p99.99( 94.66%)d 9.91( 4.85%) 0.0000 0.0164 0.0680 0.0134 -0.6914 0.0095 -0.6322 0.0046 -0.2620 -0.1945 -0.0551 -0.0353 -0.0764 0.0242 106. (0.00004) RY*( 5) O 8 s( 0.84%)p 5.25( 4.40%)d99.99( 94.76%) 107. (0.00000) RY*( 6) O 8 s( 0.02%)p75.94( 1.80%)d99.99( 98.18%) 108. (0.00000) RY*( 7) O 8 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 109. (0.00001) RY*( 8) O 8 s( 0.11%)p10.50( 1.20%)d99.99( 98.68%) 110. (0.00000) RY*( 9) O 8 s( 0.09%)p 0.55( 0.05%)d99.99( 99.86%) 111. (0.00447) RY*( 1) C 9 s( 2.81%)p33.25( 93.40%)d 1.35( 3.79%) -0.0000 0.0095 0.1673 0.0000 0.0123 -0.0142 -0.8656 -0.0116 -0.4293 -0.1013 -0.1221 0.0240 -0.0739 -0.0817 112. (0.00303) RY*( 2) C 9 s( 2.04%)p45.91( 93.83%)d 2.02( 4.12%) 0.0000 0.0022 0.1430 -0.0037 0.5789 0.0069 0.3932 -0.0141 -0.6695 0.0377 -0.1465 0.0654 0.0404 -0.1116 113. (0.00067) RY*( 3) C 9 s( 26.48%)p 2.57( 68.02%)d 0.21( 5.50%) 0.0000 0.0100 0.5145 -0.0315 0.6235 0.0132 -0.1916 -0.0044 0.5035 0.1340 0.0909 -0.0691 0.0968 0.1209 114. (0.00015) RY*( 4) C 9 s( 47.34%)p 0.61( 29.10%)d 0.50( 23.56%) -0.0000 -0.0105 0.6880 0.0103 -0.4936 0.0024 0.1616 0.0003 -0.1452 0.4369 -0.1682 -0.1114 -0.0026 0.0631 115. (0.00012) RY*( 5) C 9 s( 1.14%)p 7.12( 8.14%)d79.37( 90.72%) -0.0000 0.0002 0.1069 0.0012 0.0302 -0.0068 0.0768 -0.0072 0.2728 -0.1449 -0.5408 0.2933 -0.5590 -0.4418 116. (0.00006) RY*( 6) C 9 s( 14.15%)p 0.26( 3.72%)d 5.80( 82.13%) 117. (0.00001) RY*( 7) C 9 s( 0.34%)p 1.65( 0.56%)d99.99( 99.10%) 118. (0.00001) RY*( 8) C 9 s( 5.66%)p 0.52( 2.93%)d16.14( 91.41%) 119. (0.00001) RY*( 9) C 9 s( 0.01%)p32.98( 0.45%)d99.99( 99.54%) 120. (0.00218) RY*( 1) H 10 s( 99.01%)p 0.01( 0.99%) 0.0050 0.9950 -0.0561 -0.0066 -0.0819 121. (0.00020) RY*( 2) H 10 s( 0.05%)p99.99( 99.95%) 0.0023 0.0219 0.4485 0.8863 -0.1128 122. (0.00013) RY*( 3) H 10 s( 0.01%)p99.99( 99.99%) 0.0100 0.0033 0.7715 -0.4480 -0.4517 123. (0.00004) RY*( 4) H 10 s( 1.03%)p96.37( 98.97%) 124. (0.00152) RY*( 1) H 11 s( 97.76%)p 0.02( 2.24%) 0.0046 0.9887 -0.0784 -0.1274 -0.0055 125. (0.00021) RY*( 2) H 11 s( 0.44%)p99.99( 99.56%) 0.0001 0.0662 -0.0843 0.5293 0.8416 126. (0.00015) RY*( 3) H 11 s( 0.15%)p99.99( 99.85%) -0.0038 0.0389 -0.5641 0.6700 -0.4809 127. (0.00004) RY*( 4) H 11 s( 1.75%)p56.18( 98.25%) 128. (0.00155) RY*( 1) H 12 s( 98.09%)p 0.02( 1.91%) 0.0050 0.9904 -0.0742 0.1072 0.0457 129. (0.00019) RY*( 2) H 12 s( 0.05%)p99.99( 99.95%) 0.0026 0.0221 0.3756 0.4103 -0.8307 130. (0.00015) RY*( 3) H 12 s( 0.02%)p99.99( 99.98%) 0.0083 0.0132 0.8332 0.2423 0.4968 131. (0.00003) RY*( 4) H 12 s( 1.93%)p50.80( 98.07%) 132. (0.00447) RY*( 1) C 13 s( 2.81%)p33.24( 93.40%)d 1.35( 3.79%) 0.0000 0.0095 0.1674 -0.0000 -0.0124 0.0142 0.8655 -0.0116 -0.4294 -0.1013 0.1222 -0.0240 -0.0739 -0.0817 133. (0.00303) RY*( 2) C 13 s( 2.04%)p45.90( 93.83%)d 2.02( 4.12%) 0.0000 0.0022 0.1430 0.0037 -0.5789 -0.0069 -0.3933 -0.0141 -0.6695 0.0377 0.1465 -0.0654 0.0404 -0.1116 134. (0.00067) RY*( 3) C 13 s( 26.48%)p 2.57( 68.03%)d 0.21( 5.50%) 0.0000 0.0100 0.5145 0.0315 -0.6235 -0.0132 0.1916 -0.0044 0.5036 0.1340 -0.0909 0.0692 0.0968 0.1208 135. (0.00015) RY*( 4) C 13 s( 47.35%)p 0.61( 29.10%)d 0.50( 23.56%) -0.0000 -0.0105 0.6880 -0.0103 0.4936 -0.0024 -0.1617 0.0003 -0.1452 0.4369 0.1683 0.1114 -0.0027 0.0630 136. (0.00012) RY*( 5) C 13 s( 1.14%)p 7.15( 8.14%)d79.70( 90.72%) -0.0000 0.0002 0.1067 -0.0012 -0.0303 0.0068 -0.0768 -0.0072 0.2729 -0.1449 0.5409 -0.2934 -0.5589 -0.4419 137. (0.00006) RY*( 6) C 13 s( 14.16%)p 0.26( 3.72%)d 5.80( 82.12%) 138. (0.00001) RY*( 7) C 13 s( 0.34%)p 1.65( 0.56%)d99.99( 99.10%) 139. (0.00001) RY*( 8) C 13 s( 5.66%)p 0.52( 2.93%)d16.15( 91.41%) 140. (0.00001) RY*( 9) C 13 s( 0.01%)p32.77( 0.45%)d99.99( 99.54%) 141. (0.00218) RY*( 1) H 14 s( 99.01%)p 0.01( 0.99%) 0.0050 0.9950 0.0561 0.0066 -0.0819 142. (0.00020) RY*( 2) H 14 s( 0.05%)p99.99( 99.95%) 0.0023 0.0219 -0.4485 -0.8864 -0.1127 143. (0.00013) RY*( 3) H 14 s( 0.01%)p99.99( 99.99%) 0.0100 0.0033 -0.7715 0.4479 -0.4517 144. (0.00004) RY*( 4) H 14 s( 1.03%)p96.35( 98.97%) 145. (0.00152) RY*( 1) H 15 s( 97.76%)p 0.02( 2.24%) 0.0046 0.9887 0.0783 0.1274 -0.0055 146. (0.00021) RY*( 2) H 15 s( 0.44%)p99.99( 99.56%) 0.0001 0.0662 0.0843 -0.5292 0.8417 147. (0.00015) RY*( 3) H 15 s( 0.15%)p99.99( 99.85%) -0.0038 0.0389 0.5642 -0.6701 -0.4808 148. (0.00004) RY*( 4) H 15 s( 1.75%)p56.20( 98.25%) 149. (0.00155) RY*( 1) H 16 s( 98.09%)p 0.02( 1.91%) 0.0050 0.9904 0.0742 -0.1072 0.0457 150. (0.00019) RY*( 2) H 16 s( 0.05%)p99.99( 99.95%) 0.0026 0.0221 -0.3756 -0.4103 -0.8307 151. (0.00015) RY*( 3) H 16 s( 0.02%)p99.99( 99.98%) 0.0083 0.0132 -0.8332 -0.2423 0.4968 152. (0.00003) RY*( 4) H 16 s( 1.93%)p50.80( 98.07%) 153. (0.00312) RY*( 1) H 17 s( 99.39%)p 0.01( 0.61%) 0.0068 0.9969 0.0611 -0.0466 0.0134 154. (0.00019) RY*( 2) H 17 s( 0.25%)p99.99( 99.75%) 0.0060 0.0499 -0.0869 0.9882 0.1156 155. (0.00009) RY*( 3) H 17 s( 0.38%)p99.99( 99.62%) 156. (0.00003) RY*( 4) H 17 s( 0.09%)p99.99( 99.91%) 157. (0.00311) RY*( 1) H 18 s( 99.39%)p 0.01( 0.61%) 0.0068 0.9969 -0.0611 0.0466 0.0134 158. (0.00019) RY*( 2) H 18 s( 0.25%)p99.99( 99.75%) 0.0060 0.0499 0.0868 -0.9882 0.1157 159. (0.00009) RY*( 3) H 18 s( 0.38%)p99.99( 99.62%) 160. (0.00003) RY*( 4) H 18 s( 0.09%)p99.99( 99.91%) 161. (0.08535) BD*( 1) C 1 - C 4 ( 52.39%) 0.7238* C 1 s( 38.76%)p 1.58( 61.18%)d 0.00( 0.07%) 0.0001 0.6215 -0.0366 -0.1309 -0.0143 0.7314 -0.0197 0.2431 -0.0063 -0.0001 -0.0007 0.0133 -0.0213 -0.0055 ( 47.61%) -0.6900* C 4 s( 26.97%)p 2.71( 72.96%)d 0.00( 0.07%) 0.0001 0.5193 -0.0075 0.1492 -0.0186 -0.7863 -0.0057 -0.2977 0.0054 -0.0106 -0.0041 0.0128 -0.0178 -0.0081 162. (0.10015) BD*( 1) C 1 - O 7 ( 70.10%) 0.8372* C 1 s( 27.36%)p 2.64( 72.31%)d 0.01( 0.33%) 0.0001 -0.5229 -0.0101 -0.7975 -0.0197 0.2876 0.0450 0.0399 0.0184 0.0236 0.0019 0.0036 -0.0458 0.0254 ( 29.90%) -0.5468* O 7 s( 33.05%)p 2.02( 66.87%)d 0.00( 0.07%) 0.0001 -0.5749 -0.0033 0.7846 0.0099 -0.2280 0.0089 -0.0315 0.0058 0.0201 0.0060 -0.0033 -0.0118 0.0125 163. (0.01779) BD*( 1) C 1 - O 8 ( 66.71%) 0.8167* C 1 s( 33.41%)p 1.99( 66.41%)d 0.01( 0.17%) -0.0003 0.5757 0.0522 -0.5720 -0.0269 -0.4895 -0.0516 -0.3061 -0.0157 0.0333 0.0180 0.0143 0.0036 -0.0100 ( 33.29%) -0.5770* O 8 s( 43.50%)p 1.30( 56.41%)d 0.00( 0.09%) 0.0000 0.6593 0.0186 0.5607 0.0155 0.4868 0.0108 0.1112 0.0037 0.0256 0.0078 0.0057 0.0040 -0.0118 164. (0.19301) BD*( 2) C 1 - O 8 ( 68.10%) 0.8253* C 1 s( 0.27%)p99.99( 99.19%)d 2.03( 0.54%) -0.0000 0.0515 0.0033 -0.1217 -0.0049 -0.3699 0.0068 0.9162 -0.0297 0.0248 -0.0499 -0.0343 -0.0082 -0.0323 ( 31.90%) -0.5648* O 8 s( 0.36%)p99.99( 99.48%)d 0.45( 0.16%) 0.0000 0.0596 0.0012 -0.0292 0.0016 -0.2666 -0.0019 0.9606 0.0077 -0.0088 0.0275 0.0214 0.0060 0.0169 165. (0.08535) BD*( 1) C 2 - C 3 ( 47.61%) 0.6900* C 2 s( 26.97%)p 2.71( 72.96%)d 0.00( 0.07%) -0.0001 -0.5193 0.0075 0.1492 -0.0186 -0.7863 -0.0057 0.2978 -0.0054 0.0106 -0.0041 0.0128 0.0178 0.0081 ( 52.39%) -0.7238* C 3 s( 38.76%)p 1.58( 61.18%)d 0.00( 0.07%) -0.0001 -0.6215 0.0366 -0.1309 -0.0143 0.7314 -0.0197 -0.2431 0.0063 0.0001 -0.0007 0.0133 0.0213 0.0055 166. (0.04346) BD*( 1) C 2 - O 7 ( 69.03%) 0.8308* C 2 s( 19.04%)p 4.24( 80.65%)d 0.02( 0.31%) -0.0002 0.4356 0.0246 -0.6426 0.0003 -0.5327 -0.0411 -0.3286 -0.0123 0.0387 0.0280 0.0178 0.0139 -0.0170 ( 30.97%) -0.5565* O 7 s( 29.59%)p 2.38( 70.34%)d 0.00( 0.07%) -0.0001 0.5440 0.0004 0.5635 0.0078 0.5223 -0.0102 0.3360 -0.0007 0.0145 0.0079 0.0172 -0.0105 -0.0069 167. (0.01105) BD*( 1) C 2 - C 13 ( 47.73%) 0.6908* C 2 s( 30.69%)p 2.26( 69.27%)d 0.00( 0.04%) 0.0001 -0.5537 -0.0177 -0.7419 0.0166 0.3069 0.0104 0.2183 -0.0099 0.0107 0.0098 -0.0023 -0.0096 0.0070 ( 52.27%) -0.7230* C 13 s( 28.41%)p 2.52( 71.54%)d 0.00( 0.05%) -0.0005 -0.5326 -0.0197 0.7611 0.0155 -0.3020 0.0065 -0.2110 -0.0106 0.0121 0.0092 -0.0035 -0.0128 0.0088 168. (0.02976) BD*( 1) C 2 - H 18 ( 38.08%) 0.6171* C 2 s( 23.33%)p 3.28( 76.63%)d 0.00( 0.04%) 0.0002 -0.4827 0.0198 0.1086 -0.0142 0.0107 0.0147 -0.8683 0.0018 0.0017 0.0085 -0.0041 0.0010 -0.0175 ( 61.92%) -0.7869* H 18 s( 99.89%)p 0.00( 0.11%) -0.9994 0.0064 -0.0014 -0.0020 0.0332 169. (0.10016) BD*( 1) C 3 - O 5 ( 70.10%) 0.8373* C 3 s( 27.36%)p 2.64( 72.31%)d 0.01( 0.33%) -0.0001 0.5229 0.0101 -0.7975 -0.0197 0.2876 0.0450 -0.0399 -0.0184 -0.0236 0.0019 0.0036 0.0458 -0.0254 ( 29.90%) -0.5468* O 5 s( 33.05%)p 2.02( 66.87%)d 0.00( 0.07%) -0.0001 0.5749 0.0033 0.7845 0.0099 -0.2281 0.0089 0.0313 -0.0058 -0.0201 0.0060 -0.0033 0.0118 -0.0125 170. (0.01779) BD*( 1) C 3 - O 6 ( 66.71%) 0.8167* C 3 s( 33.41%)p 1.99( 66.41%)d 0.01( 0.17%) -0.0003 0.5757 0.0522 0.5720 0.0269 0.4896 0.0516 -0.3060 -0.0157 0.0333 -0.0180 -0.0143 0.0036 -0.0100 ( 33.29%) -0.5770* O 6 s( 43.50%)p 1.30( 56.41%)d 0.00( 0.09%) 0.0000 0.6593 0.0186 -0.5607 -0.0155 -0.4869 -0.0108 0.1109 0.0037 0.0256 -0.0078 -0.0057 0.0040 -0.0118 171. (0.19301) BD*( 2) C 3 - O 6 ( 68.10%) 0.8253* C 3 s( 0.27%)p99.99( 99.20%)d 2.03( 0.54%) -0.0000 0.0514 0.0033 0.1216 0.0050 0.3698 -0.0068 0.9162 -0.0297 0.0247 0.0499 0.0344 -0.0082 -0.0323 ( 31.90%) -0.5648* O 6 s( 0.36%)p99.99( 99.48%)d 0.45( 0.16%) 0.0000 0.0597 0.0012 0.0290 -0.0017 0.2664 0.0019 0.9607 0.0077 -0.0088 -0.0275 -0.0215 0.0060 0.0169 172. (0.04346) BD*( 1) C 4 - O 5 ( 69.03%) 0.8308* C 4 s( 19.04%)p 4.24( 80.65%)d 0.02( 0.31%) 0.0002 -0.4356 -0.0246 -0.6426 0.0002 -0.5326 -0.0411 0.3287 0.0123 -0.0387 0.0280 0.0178 -0.0140 0.0170 ( 30.97%) -0.5565* O 5 s( 29.59%)p 2.38( 70.34%)d 0.00( 0.07%) 0.0001 -0.5440 -0.0004 0.5635 0.0078 0.5223 -0.0102 -0.3360 0.0007 -0.0145 0.0079 0.0172 0.0105 0.0069 173. (0.01105) BD*( 1) C 4 - C 9 ( 47.73%) 0.6908* C 4 s( 30.69%)p 2.26( 69.27%)d 0.00( 0.04%) 0.0001 -0.5537 -0.0177 0.7419 -0.0166 -0.3069 -0.0104 0.2183 -0.0099 0.0107 -0.0098 0.0023 -0.0096 0.0070 ( 52.27%) -0.7230* C 9 s( 28.41%)p 2.52( 71.54%)d 0.00( 0.05%) -0.0005 -0.5326 -0.0197 -0.7611 -0.0155 0.3020 -0.0065 -0.2110 -0.0106 0.0121 -0.0092 0.0035 -0.0128 0.0088 174. (0.02976) BD*( 1) C 4 - H 17 ( 38.08%) 0.6171* C 4 s( 23.33%)p 3.28( 76.63%)d 0.00( 0.04%) 0.0002 -0.4826 0.0198 -0.1086 0.0142 -0.0108 -0.0147 -0.8683 0.0019 0.0017 -0.0086 0.0041 0.0010 -0.0175 ( 61.92%) -0.7869* H 17 s( 99.89%)p 0.00( 0.11%) -0.9994 0.0064 0.0014 0.0020 0.0332 175. (0.00748) BD*( 1) C 9 - H 10 ( 37.92%) 0.6158* C 9 s( 23.86%)p 3.19( 76.11%)d 0.00( 0.03%) 0.0000 0.4884 -0.0068 -0.0931 -0.0187 0.0197 0.0103 -0.8669 0.0064 0.0002 0.0002 0.0007 0.0004 0.0161 ( 62.08%) -0.7879* H 10 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0022 0.0045 -0.0010 0.0309 176. (0.00423) BD*( 1) C 9 - H 11 ( 37.70%) 0.6140* C 9 s( 23.83%)p 3.19( 76.14%)d 0.00( 0.03%) -0.0000 -0.4882 0.0053 0.6320 0.0123 0.5016 -0.0126 -0.3317 0.0095 -0.0111 0.0079 0.0086 0.0011 0.0032 ( 62.30%) -0.7893* H 11 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0004 -0.0237 -0.0189 0.0096 177. (0.00601) BD*( 1) C 9 - H 12 ( 38.07%) 0.6170* C 9 s( 23.91%)p 3.18( 76.06%)d 0.00( 0.03%) -0.0000 -0.4890 0.0034 0.1046 0.0143 -0.8100 0.0056 -0.3053 0.0110 -0.0004 0.0008 -0.0110 0.0116 0.0043 ( 61.93%) -0.7870* H 12 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0012 -0.0043 0.0293 0.0095 178. (0.00747) BD*( 1) C 13 - H 14 ( 37.92%) 0.6158* C 13 s( 23.86%)p 3.19( 76.11%)d 0.00( 0.03%) 0.0000 0.4884 -0.0068 0.0930 0.0187 -0.0198 -0.0103 -0.8669 0.0064 0.0002 -0.0002 -0.0007 0.0004 0.0161 ( 62.08%) -0.7879* H 14 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0022 -0.0045 0.0010 0.0309 179. (0.00423) BD*( 1) C 13 - H 15 ( 37.70%) 0.6140* C 13 s( 23.83%)p 3.19( 76.14%)d 0.00( 0.03%) -0.0000 -0.4882 0.0053 -0.6320 -0.0123 -0.5016 0.0126 -0.3317 0.0095 -0.0111 -0.0079 -0.0086 0.0011 0.0032 ( 62.30%) -0.7893* H 15 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0004 0.0237 0.0189 0.0096 180. (0.00601) BD*( 1) C 13 - H 16 ( 38.07%) 0.6170* C 13 s( 23.91%)p 3.18( 76.06%)d 0.00( 0.03%) 0.0000 0.4890 -0.0034 0.1046 0.0143 -0.8100 0.0056 0.3053 -0.0110 0.0004 0.0008 -0.0110 -0.0116 -0.0043 ( 61.93%) -0.7870* H 16 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0012 -0.0043 0.0293 -0.0095 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 4 71.2 98.8 71.9 101.5 2.7 110.0 279.4 1.3 2. BD ( 1) C 1 - O 7 92.3 343.2 93.8 337.9 5.6 88.2 164.6 1.5 3. BD ( 1) C 1 - O 8 105.4 220.1 111.7 222.1 6.6 81.4 40.8 6.9 4. BD ( 2) C 1 - O 8 105.4 220.1 23.5 250.8 85.0 15.6 264.1 86.0 5. BD ( 1) C 2 - C 3 108.9 98.8 110.0 99.4 1.3 71.9 281.5 2.7 6. BD ( 1) C 2 - O 7 112.3 221.7 -- -- -- 66.4 41.9 1.3 7. BD ( 1) C 2 - C 13 104.5 338.4 104.7 336.4 2.0 -- -- -- 8. BD ( 1) C 2 - H 18 5.7 174.3 6.4 195.0 2.3 -- -- -- 9. BD ( 1) C 3 - O 5 92.3 163.2 93.8 157.9 5.5 88.2 344.6 1.5 10. BD ( 1) C 3 - O 6 105.4 40.2 111.7 42.1 6.6 81.4 220.8 6.9 11. BD ( 2) C 3 - O 6 105.4 40.2 23.4 70.8 85.0 15.6 84.2 86.0 12. BD ( 1) C 4 - O 5 112.4 41.7 -- -- -- 66.4 221.9 1.3 13. BD ( 1) C 4 - C 9 104.5 158.4 104.7 156.4 2.0 -- -- -- 14. BD ( 1) C 4 - H 17 5.7 354.4 6.4 15.1 2.3 -- -- -- 15. BD ( 1) C 9 - H 10 174.2 171.9 172.3 165.0 2.0 -- -- -- 16. BD ( 1) C 9 - H 11 67.6 219.6 68.3 217.2 2.3 -- -- -- 17. BD ( 1) C 9 - H 12 69.2 96.6 70.1 98.4 1.9 -- -- -- 18. BD ( 1) C 13 - H 14 174.2 351.8 172.3 344.9 2.0 -- -- -- 19. BD ( 1) C 13 - H 15 67.6 39.6 68.3 37.2 2.3 -- -- -- 20. BD ( 1) C 13 - H 16 69.2 276.6 70.1 278.4 1.9 -- -- -- 31. LP ( 1) O 5 -- -- 110.5 108.0 -- -- -- -- 32. LP ( 2) O 5 -- -- 154.3 255.2 -- -- -- -- 33. LP ( 1) O 6 -- -- 105.7 41.8 -- -- -- -- 34. LP ( 2) O 6 -- -- 79.8 313.3 -- -- -- -- 35. LP ( 1) O 7 -- -- 110.5 288.0 -- -- -- -- 36. LP ( 2) O 7 -- -- 154.3 75.3 -- -- -- -- 37. LP ( 1) O 8 -- -- 105.7 221.8 -- -- -- -- 38. LP ( 2) O 8 -- -- 79.8 133.3 -- -- -- -- 162. BD*( 1) C 1 - O 7 92.3 343.2 93.8 337.9 5.6 88.2 164.6 1.5 164. BD*( 2) C 1 - O 8 105.4 220.1 23.5 250.8 85.0 15.6 264.1 86.0 169. BD*( 1) C 3 - O 5 92.3 163.2 93.8 157.9 5.5 88.2 344.6 1.5 171. BD*( 2) C 3 - O 6 105.4 40.2 23.4 70.8 85.0 15.6 84.2 86.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 4 / 49. RY*( 2) C 2 0.66 1.71 0.030 1. BD ( 1) C 1 - C 4 / 76. RY*( 2) O 5 0.65 2.19 0.034 1. BD ( 1) C 1 - C 4 / 93. RY*( 1) O 7 0.54 2.10 0.030 1. BD ( 1) C 1 - C 4 /102. RY*( 1) O 8 1.33 2.05 0.047 1. BD ( 1) C 1 - C 4 /111. RY*( 1) C 9 1.31 1.55 0.040 1. BD ( 1) C 1 - C 4 /163. BD*( 1) C 1 - O 8 1.12 1.47 0.036 1. BD ( 1) C 1 - C 4 /166. BD*( 1) C 2 - O 7 0.67 1.10 0.024 1. BD ( 1) C 1 - C 4 /173. BD*( 1) C 4 - C 9 1.03 1.25 0.032 1. BD ( 1) C 1 - C 4 /177. BD*( 1) C 9 - H 12 2.31 1.31 0.049 2. BD ( 1) C 1 - O 7 / 49. RY*( 2) C 2 1.32 1.98 0.046 2. BD ( 1) C 1 - O 7 /133. RY*( 2) C 13 0.58 1.76 0.029 2. BD ( 1) C 1 - O 7 /167. BD*( 1) C 2 - C 13 1.19 1.51 0.038 2. BD ( 1) C 1 - O 7 /173. BD*( 1) C 4 - C 9 1.11 1.51 0.037 3. BD ( 1) C 1 - O 8 / 39. RY*( 1) C 1 1.65 1.82 0.049 3. BD ( 1) C 1 - O 8 /161. BD*( 1) C 1 - C 4 1.12 1.64 0.039 3. BD ( 1) C 1 - O 8 /166. BD*( 1) C 2 - O 7 2.22 1.53 0.053 3. BD ( 1) C 1 - O 8 /172. BD*( 1) C 4 - O 5 0.55 1.53 0.026 4. BD ( 2) C 1 - O 8 /172. BD*( 1) C 4 - O 5 2.44 0.81 0.040 4. BD ( 2) C 1 - O 8 /174. BD*( 1) C 4 - H 17 1.77 0.99 0.037 5. BD ( 1) C 2 - C 3 / 67. RY*( 2) C 4 0.66 1.71 0.030 5. BD ( 1) C 2 - C 3 / 75. RY*( 1) O 5 0.54 2.10 0.030 5. BD ( 1) C 2 - C 3 / 84. RY*( 1) O 6 1.33 2.05 0.047 5. BD ( 1) C 2 - C 3 / 94. RY*( 2) O 7 0.65 2.19 0.034 5. BD ( 1) C 2 - C 3 /132. RY*( 1) C 13 1.31 1.55 0.040 5. BD ( 1) C 2 - C 3 /167. BD*( 1) C 2 - C 13 1.03 1.25 0.032 5. BD ( 1) C 2 - C 3 /170. BD*( 1) C 3 - O 6 1.12 1.47 0.036 5. BD ( 1) C 2 - C 3 /172. BD*( 1) C 4 - O 5 0.67 1.10 0.024 5. BD ( 1) C 2 - C 3 /180. BD*( 1) C 13 - H 16 2.31 1.31 0.049 6. BD ( 1) C 2 - O 7 / 40. RY*( 2) C 1 0.90 2.35 0.041 6. BD ( 1) C 2 - O 7 / 44. RY*( 6) C 1 1.11 2.18 0.044 6. BD ( 1) C 2 - O 7 /163. BD*( 1) C 1 - O 8 3.96 1.64 0.072 6. BD ( 1) C 2 - O 7 /170. BD*( 1) C 3 - O 6 1.52 1.64 0.045 6. BD ( 1) C 2 - O 7 /171. BD*( 2) C 3 - O 6 1.11 1.02 0.031 6. BD ( 1) C 2 - O 7 /179. BD*( 1) C 13 - H 15 1.60 1.48 0.044 7. BD ( 1) C 2 - C 13 / 57. RY*( 1) C 3 1.61 1.36 0.042 7. BD ( 1) C 2 - C 13 / 93. RY*( 1) O 7 1.27 2.07 0.046 7. BD ( 1) C 2 - C 13 /162. BD*( 1) C 1 - O 7 2.98 1.18 0.054 7. BD ( 1) C 2 - C 13 /165. BD*( 1) C 2 - C 3 1.30 1.18 0.036 7. BD ( 1) C 2 - C 13 /168. BD*( 1) C 2 - H 18 0.87 1.24 0.029 7. BD ( 1) C 2 - C 13 /169. BD*( 1) C 3 - O 5 3.55 1.18 0.059 8. BD ( 1) C 2 - H 18 /133. RY*( 2) C 13 0.76 1.34 0.029 8. BD ( 1) C 2 - H 18 /162. BD*( 1) C 1 - O 7 0.52 1.06 0.021 8. BD ( 1) C 2 - H 18 /166. BD*( 1) C 2 - O 7 0.58 0.95 0.021 8. BD ( 1) C 2 - H 18 /170. BD*( 1) C 3 - O 6 1.58 1.32 0.041 8. BD ( 1) C 2 - H 18 /171. BD*( 2) C 3 - O 6 6.56 0.70 0.063 8. BD ( 1) C 2 - H 18 /178. BD*( 1) C 13 - H 14 3.80 1.16 0.060 9. BD ( 1) C 3 - O 5 / 67. RY*( 2) C 4 1.32 1.98 0.046 9. BD ( 1) C 3 - O 5 /112. RY*( 2) C 9 0.58 1.76 0.029 9. BD ( 1) C 3 - O 5 /167. BD*( 1) C 2 - C 13 1.11 1.51 0.037 9. BD ( 1) C 3 - O 5 /173. BD*( 1) C 4 - C 9 1.19 1.51 0.038 10. BD ( 1) C 3 - O 6 / 57. RY*( 1) C 3 1.65 1.82 0.049 10. BD ( 1) C 3 - O 6 /165. BD*( 1) C 2 - C 3 1.12 1.64 0.039 10. BD ( 1) C 3 - O 6 /166. BD*( 1) C 2 - O 7 0.55 1.53 0.026 10. BD ( 1) C 3 - O 6 /172. BD*( 1) C 4 - O 5 2.22 1.53 0.053 11. BD ( 2) C 3 - O 6 /166. BD*( 1) C 2 - O 7 2.44 0.81 0.040 11. BD ( 2) C 3 - O 6 /168. BD*( 1) C 2 - H 18 1.77 0.99 0.037 12. BD ( 1) C 4 - O 5 / 58. RY*( 2) C 3 0.90 2.35 0.041 12. BD ( 1) C 4 - O 5 / 62. RY*( 6) C 3 1.11 2.18 0.044 12. BD ( 1) C 4 - O 5 /163. BD*( 1) C 1 - O 8 1.52 1.64 0.045 12. BD ( 1) C 4 - O 5 /164. BD*( 2) C 1 - O 8 1.11 1.02 0.031 12. BD ( 1) C 4 - O 5 /170. BD*( 1) C 3 - O 6 3.96 1.64 0.072 12. BD ( 1) C 4 - O 5 /176. BD*( 1) C 9 - H 11 1.60 1.48 0.044 13. BD ( 1) C 4 - C 9 / 39. RY*( 1) C 1 1.61 1.36 0.042 13. BD ( 1) C 4 - C 9 / 75. RY*( 1) O 5 1.27 2.07 0.046 13. BD ( 1) C 4 - C 9 /161. BD*( 1) C 1 - C 4 1.30 1.18 0.036 13. BD ( 1) C 4 - C 9 /162. BD*( 1) C 1 - O 7 3.55 1.18 0.059 13. BD ( 1) C 4 - C 9 /169. BD*( 1) C 3 - O 5 2.98 1.18 0.054 13. BD ( 1) C 4 - C 9 /174. BD*( 1) C 4 - H 17 0.87 1.24 0.029 14. BD ( 1) C 4 - H 17 /112. RY*( 2) C 9 0.76 1.34 0.029 14. BD ( 1) C 4 - H 17 /163. BD*( 1) C 1 - O 8 1.58 1.32 0.041 14. BD ( 1) C 4 - H 17 /164. BD*( 2) C 1 - O 8 6.55 0.70 0.063 14. BD ( 1) C 4 - H 17 /169. BD*( 1) C 3 - O 5 0.52 1.06 0.021 14. BD ( 1) C 4 - H 17 /172. BD*( 1) C 4 - O 5 0.58 0.95 0.021 14. BD ( 1) C 4 - H 17 /175. BD*( 1) C 9 - H 10 3.80 1.16 0.060 15. BD ( 1) C 9 - H 10 /172. BD*( 1) C 4 - O 5 0.72 0.91 0.023 15. BD ( 1) C 9 - H 10 /174. BD*( 1) C 4 - H 17 4.44 1.09 0.062 16. BD ( 1) C 9 - H 11 /172. BD*( 1) C 4 - O 5 7.01 0.92 0.072 17. BD ( 1) C 9 - H 12 /161. BD*( 1) C 1 - C 4 4.79 1.03 0.064 17. BD ( 1) C 9 - H 12 /172. BD*( 1) C 4 - O 5 0.82 0.92 0.025 18. BD ( 1) C 13 - H 14 /166. BD*( 1) C 2 - O 7 0.72 0.91 0.023 18. BD ( 1) C 13 - H 14 /168. BD*( 1) C 2 - H 18 4.44 1.09 0.062 19. BD ( 1) C 13 - H 15 /166. BD*( 1) C 2 - O 7 7.01 0.92 0.072 20. BD ( 1) C 13 - H 16 /165. BD*( 1) C 2 - C 3 4.79 1.03 0.064 20. BD ( 1) C 13 - H 16 /166. BD*( 1) C 2 - O 7 0.82 0.92 0.025 21. CR ( 1) C 1 / 67. RY*( 2) C 4 0.60 11.27 0.073 21. CR ( 1) C 1 /166. BD*( 1) C 2 - O 7 1.52 10.65 0.115 22. CR ( 1) C 2 / 58. RY*( 2) C 3 0.81 11.68 0.087 22. CR ( 1) C 2 /134. RY*( 3) C 13 1.21 11.11 0.103 22. CR ( 1) C 2 /162. BD*( 1) C 1 - O 7 1.08 10.72 0.098 22. CR ( 1) C 2 /166. BD*( 1) C 2 - O 7 1.07 10.60 0.096 23. CR ( 1) C 3 / 49. RY*( 2) C 2 0.60 11.27 0.073 23. CR ( 1) C 3 /172. BD*( 1) C 4 - O 5 1.52 10.65 0.115 24. CR ( 1) C 4 / 40. RY*( 2) C 1 0.81 11.68 0.087 24. CR ( 1) C 4 /113. RY*( 3) C 9 1.21 11.11 0.103 24. CR ( 1) C 4 /169. BD*( 1) C 3 - O 5 1.08 10.72 0.098 24. CR ( 1) C 4 /172. BD*( 1) C 4 - O 5 1.07 10.60 0.096 25. CR ( 1) O 5 / 58. RY*( 2) C 3 1.82 20.52 0.173 25. CR ( 1) O 5 / 66. RY*( 1) C 4 1.39 20.08 0.150 26. CR ( 1) O 6 / 57. RY*( 1) C 3 6.65 19.62 0.324 26. CR ( 1) O 6 /165. BD*( 1) C 2 - C 3 0.70 19.44 0.106 27. CR ( 1) O 7 / 40. RY*( 2) C 1 1.82 20.52 0.173 27. CR ( 1) O 7 / 48. RY*( 1) C 2 1.39 20.08 0.150 28. CR ( 1) O 8 / 39. RY*( 1) C 1 6.65 19.62 0.324 28. CR ( 1) O 8 /161. BD*( 1) C 1 - C 4 0.70 19.44 0.106 29. CR ( 1) C 9 / 67. RY*( 2) C 4 0.57 11.13 0.071 29. CR ( 1) C 9 / 68. RY*( 3) C 4 0.52 11.66 0.069 29. CR ( 1) C 9 /124. RY*( 1) H 11 0.50 10.72 0.066 30. CR ( 1) C 13 / 49. RY*( 2) C 2 0.57 11.13 0.071 30. CR ( 1) C 13 / 50. RY*( 3) C 2 0.52 11.66 0.069 30. CR ( 1) C 13 /145. RY*( 1) H 15 0.50 10.72 0.066 31. LP ( 1) O 5 / 58. RY*( 2) C 3 2.21 2.06 0.061 31. LP ( 1) O 5 / 60. RY*( 4) C 3 0.62 2.02 0.032 31. LP ( 1) O 5 / 61. RY*( 5) C 3 1.23 1.69 0.041 31. LP ( 1) O 5 / 66. RY*( 1) C 4 3.01 1.62 0.063 31. LP ( 1) O 5 /161. BD*( 1) C 1 - C 4 2.78 1.09 0.050 31. LP ( 1) O 5 /165. BD*( 1) C 2 - C 3 7.26 1.09 0.080 31. LP ( 1) O 5 /170. BD*( 1) C 3 - O 6 2.50 1.36 0.052 31. LP ( 1) O 5 /173. BD*( 1) C 4 - C 9 1.33 1.13 0.035 31. LP ( 1) O 5 /174. BD*( 1) C 4 - H 17 0.59 1.16 0.023 31. LP ( 1) O 5 /176. BD*( 1) C 9 - H 11 0.74 1.19 0.027 32. LP ( 2) O 5 / 59. RY*( 3) C 3 3.36 1.96 0.076 32. LP ( 2) O 5 / 64. RY*( 8) C 3 0.57 1.74 0.030 32. LP ( 2) O 5 / 68. RY*( 3) C 4 0.58 1.88 0.031 32. LP ( 2) O 5 /161. BD*( 1) C 1 - C 4 4.46 0.85 0.057 32. LP ( 2) O 5 /171. BD*( 2) C 3 - O 6 61.26 0.49 0.156 32. LP ( 2) O 5 /174. BD*( 1) C 4 - H 17 7.35 0.92 0.076 33. LP ( 1) O 6 / 57. RY*( 1) C 3 18.16 1.39 0.142 33. LP ( 1) O 6 /165. BD*( 1) C 2 - C 3 3.08 1.21 0.055 33. LP ( 1) O 6 /169. BD*( 1) C 3 - O 5 1.13 1.22 0.034 34. LP ( 2) O 6 / 58. RY*( 2) C 3 4.16 1.74 0.079 34. LP ( 2) O 6 / 60. RY*( 4) C 3 2.06 1.70 0.055 34. LP ( 2) O 6 / 91. RY*( 8) O 6 0.70 3.39 0.045 34. LP ( 2) O 6 /165. BD*( 1) C 2 - C 3 25.02 0.78 0.127 34. LP ( 2) O 6 /166. BD*( 1) C 2 - O 7 0.72 0.67 0.020 34. LP ( 2) O 6 /169. BD*( 1) C 3 - O 5 42.12 0.78 0.165 34. LP ( 2) O 6 /172. BD*( 1) C 4 - O 5 0.67 0.67 0.019 35. LP ( 1) O 7 / 40. RY*( 2) C 1 2.21 2.06 0.061 35. LP ( 1) O 7 / 42. RY*( 4) C 1 0.62 2.02 0.032 35. LP ( 1) O 7 / 43. RY*( 5) C 1 1.23 1.69 0.041 35. LP ( 1) O 7 / 48. RY*( 1) C 2 3.01 1.62 0.063 35. LP ( 1) O 7 /161. BD*( 1) C 1 - C 4 7.26 1.09 0.080 35. LP ( 1) O 7 /163. BD*( 1) C 1 - O 8 2.50 1.36 0.052 35. LP ( 1) O 7 /165. BD*( 1) C 2 - C 3 2.78 1.09 0.050 35. LP ( 1) O 7 /167. BD*( 1) C 2 - C 13 1.33 1.13 0.035 35. LP ( 1) O 7 /168. BD*( 1) C 2 - H 18 0.59 1.16 0.023 35. LP ( 1) O 7 /179. BD*( 1) C 13 - H 15 0.74 1.19 0.027 36. LP ( 2) O 7 / 41. RY*( 3) C 1 3.36 1.96 0.076 36. LP ( 2) O 7 / 46. RY*( 8) C 1 0.57 1.74 0.030 36. LP ( 2) O 7 / 50. RY*( 3) C 2 0.58 1.88 0.031 36. LP ( 2) O 7 /164. BD*( 2) C 1 - O 8 61.27 0.49 0.156 36. LP ( 2) O 7 /165. BD*( 1) C 2 - C 3 4.46 0.85 0.057 36. LP ( 2) O 7 /168. BD*( 1) C 2 - H 18 7.34 0.92 0.076 37. LP ( 1) O 8 / 39. RY*( 1) C 1 18.16 1.39 0.142 37. LP ( 1) O 8 /161. BD*( 1) C 1 - C 4 3.08 1.21 0.055 37. LP ( 1) O 8 /162. BD*( 1) C 1 - O 7 1.13 1.22 0.034 38. LP ( 2) O 8 / 40. RY*( 2) C 1 4.16 1.74 0.079 38. LP ( 2) O 8 / 42. RY*( 4) C 1 2.06 1.70 0.055 38. LP ( 2) O 8 /109. RY*( 8) O 8 0.70 3.39 0.045 38. LP ( 2) O 8 /161. BD*( 1) C 1 - C 4 25.02 0.78 0.127 38. LP ( 2) O 8 /162. BD*( 1) C 1 - O 7 42.11 0.78 0.165 38. LP ( 2) O 8 /166. BD*( 1) C 2 - O 7 0.67 0.67 0.019 38. LP ( 2) O 8 /172. BD*( 1) C 4 - O 5 0.72 0.67 0.020 162. BD*( 1) C 1 - O 7 / 40. RY*( 2) C 1 1.74 0.96 0.154 162. BD*( 1) C 1 - O 7 / 42. RY*( 4) C 1 0.72 0.92 0.101 162. BD*( 1) C 1 - O 7 / 45. RY*( 7) C 1 0.73 1.00 0.107 162. BD*( 1) C 1 - O 7 /167. BD*( 1) C 2 - C 13 1.06 0.04 0.023 162. BD*( 1) C 1 - O 7 /173. BD*( 1) C 4 - C 9 3.58 0.04 0.043 164. BD*( 2) C 1 - O 8 / 41. RY*( 3) C 1 1.59 1.46 0.136 164. BD*( 2) C 1 - O 8 / 46. RY*( 8) C 1 0.72 1.25 0.086 164. BD*( 2) C 1 - O 8 /103. RY*( 2) O 8 1.42 1.11 0.114 164. BD*( 2) C 1 - O 8 /163. BD*( 1) C 1 - O 8 0.72 0.62 0.058 164. BD*( 2) C 1 - O 8 /172. BD*( 1) C 4 - O 5 1.77 0.25 0.054 164. BD*( 2) C 1 - O 8 /174. BD*( 1) C 4 - H 17 0.96 0.42 0.054 169. BD*( 1) C 3 - O 5 / 58. RY*( 2) C 3 1.74 0.96 0.154 169. BD*( 1) C 3 - O 5 / 60. RY*( 4) C 3 0.72 0.92 0.101 169. BD*( 1) C 3 - O 5 / 63. RY*( 7) C 3 0.73 1.00 0.107 169. BD*( 1) C 3 - O 5 /167. BD*( 1) C 2 - C 13 3.58 0.04 0.043 169. BD*( 1) C 3 - O 5 /173. BD*( 1) C 4 - C 9 1.06 0.04 0.023 171. BD*( 2) C 3 - O 6 / 59. RY*( 3) C 3 1.59 1.46 0.136 171. BD*( 2) C 3 - O 6 / 64. RY*( 8) C 3 0.72 1.25 0.086 171. BD*( 2) C 3 - O 6 / 85. RY*( 2) O 6 1.42 1.11 0.114 171. BD*( 2) C 3 - O 6 /166. BD*( 1) C 2 - O 7 1.76 0.25 0.054 171. BD*( 2) C 3 - O 6 /168. BD*( 1) C 2 - H 18 0.96 0.42 0.054 171. BD*( 2) C 3 - O 6 /170. BD*( 1) C 3 - O 6 0.72 0.62 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H8O4) 1. BD ( 1) C 1 - C 4 1.98412 -0.77565 177(v),102(v),111(v),163(g) 173(g),166(v),49(r),76(v) 93(v) 2. BD ( 1) C 1 - O 7 1.99187 -1.04101 49(v),167(v),173(v),133(r) 3. BD ( 1) C 1 - O 8 1.99452 -1.20942 166(v),39(g),161(g),172(v) 4. BD ( 2) C 1 - O 8 1.98896 -0.49223 172(v),174(v),164(g) 5. BD ( 1) C 2 - C 3 1.98412 -0.77565 180(v),84(v),132(v),170(g) 167(g),172(v),67(r),94(v) 75(v) 6. BD ( 1) C 2 - O 7 1.98205 -0.94582 163(v),179(v),170(v),171(v) 44(v),40(v) 7. BD ( 1) C 2 - C 13 1.97973 -0.74408 169(v),162(v),57(v),165(g) 93(v),168(g),171(v) 8. BD ( 1) C 2 - H 18 1.96292 -0.62657 171(v),178(v),170(v),133(v) 166(g),162(v) 9. BD ( 1) C 3 - O 5 1.99187 -1.04101 67(v),173(v),167(v),112(r) 10. BD ( 1) C 3 - O 6 1.99452 -1.20941 172(v),57(g),165(g),166(v) 11. BD ( 2) C 3 - O 6 1.98896 -0.49224 166(v),168(v),171(g) 12. BD ( 1) C 4 - O 5 1.98205 -0.94581 170(v),176(v),163(v),164(v) 62(v),58(v) 13. BD ( 1) C 4 - C 9 1.97973 -0.74407 162(v),169(v),39(v),161(g) 75(v),174(g),164(v) 14. BD ( 1) C 4 - H 17 1.96292 -0.62656 164(v),175(v),163(v),112(v) 172(g),169(v) 15. BD ( 1) C 9 - H 10 1.98614 -0.59310 174(v),172(v) 16. BD ( 1) C 9 - H 11 1.97926 -0.59440 172(v) 17. BD ( 1) C 9 - H 12 1.98467 -0.59565 161(v),172(v) 18. BD ( 1) C 13 - H 14 1.98614 -0.59311 168(v),166(v) 19. BD ( 1) C 13 - H 15 1.97926 -0.59441 166(v) 20. BD ( 1) C 13 - H 16 1.98467 -0.59566 165(v),166(v) 21. CR ( 1) C 1 1.99925 -10.33363 166(v),67(v) 22. CR ( 1) C 2 1.99901 -10.27903 134(v),162(v),166(g),58(v) 23. CR ( 1) C 3 1.99925 -10.33363 172(v),49(v) 24. CR ( 1) C 4 1.99901 -10.27903 113(v),169(v),172(g),40(v) 25. CR ( 1) O 5 1.99971 -19.12370 58(v),66(v) 26. CR ( 1) O 6 1.99977 -19.00946 57(v),165(v) 27. CR ( 1) O 7 1.99971 -19.12370 40(v),48(v) 28. CR ( 1) O 8 1.99977 -19.00946 39(v),161(v) 29. CR ( 1) C 9 1.99935 -10.18955 67(v),68(v),124(v) 30. CR ( 1) C 13 1.99935 -10.18955 49(v),50(v),145(v) 31. LP ( 1) O 5 1.95686 -0.66072 165(v),66(v),161(v),170(v) 58(v),173(v),61(v),176(r) 60(v),174(v) 32. LP ( 2) O 5 1.80206 -0.41828 171(v),174(v),161(v),59(v) 68(v),64(v) 33. LP ( 1) O 6 1.97605 -0.77797 57(v),165(v),169(v) 34. LP ( 2) O 6 1.84262 -0.34549 169(v),165(v),58(v),60(v) 166(r),91(g),172(r) 35. LP ( 1) O 7 1.95687 -0.66072 161(v),48(v),165(v),163(v) 40(v),167(v),43(v),179(r) 42(v),168(v) 36. LP ( 2) O 7 1.80205 -0.41829 164(v),168(v),165(v),41(v) 50(v),46(v) 37. LP ( 1) O 8 1.97605 -0.77797 39(v),161(v),162(v) 38. LP ( 2) O 8 1.84262 -0.34549 162(v),161(v),40(v),42(v) 172(r),109(g),166(r) 39. RY*( 1) C 1 0.02021 0.61335 40. RY*( 2) C 1 0.01215 1.39947 41. RY*( 3) C 1 0.00677 1.53725 42. RY*( 4) C 1 0.00387 1.35912 43. RY*( 5) C 1 0.00338 1.02797 44. RY*( 6) C 1 0.00244 1.23460 45. RY*( 7) C 1 0.00084 1.43688 46. RY*( 8) C 1 0.00021 1.32213 47. RY*( 9) C 1 0.00005 1.83419 48. RY*( 1) C 2 0.00418 0.95683 49. RY*( 2) C 2 0.00275 0.93795 50. RY*( 3) C 2 0.00207 1.46560 51. RY*( 4) C 2 0.00157 1.20082 52. RY*( 5) C 2 0.00127 1.59002 53. RY*( 6) C 2 0.00084 1.64259 54. RY*( 7) C 2 0.00059 1.61747 55. RY*( 8) C 2 0.00018 1.75164 56. RY*( 9) C 2 0.00015 1.58581 57. RY*( 1) C 3 0.02021 0.61336 58. RY*( 2) C 3 0.01215 1.39942 59. RY*( 3) C 3 0.00677 1.53724 60. RY*( 4) C 3 0.00387 1.35906 61. RY*( 5) C 3 0.00338 1.02803 62. RY*( 6) C 3 0.00244 1.23475 63. RY*( 7) C 3 0.00084 1.43682 64. RY*( 8) C 3 0.00021 1.32210 65. RY*( 9) C 3 0.00005 1.83417 66. RY*( 1) C 4 0.00418 0.95686 67. RY*( 2) C 4 0.00275 0.93781 68. RY*( 3) C 4 0.00207 1.46580 69. RY*( 4) C 4 0.00157 1.20064 70. RY*( 5) C 4 0.00127 1.59004 71. RY*( 6) C 4 0.00084 1.64268 72. RY*( 7) C 4 0.00059 1.61753 73. RY*( 8) C 4 0.00018 1.75205 74. RY*( 9) C 4 0.00015 1.58528 75. RY*( 1) O 5 0.00292 1.32185 76. RY*( 2) O 5 0.00254 1.41109 77. RY*( 3) O 5 0.00123 1.98656 78. RY*( 4) O 5 0.00069 1.91098 79. RY*( 5) O 5 0.00016 2.81941 80. RY*( 6) O 5 0.00004 2.89215 81. RY*( 7) O 5 0.00005 2.93736 82. RY*( 8) O 5 0.00001 2.79832 83. RY*( 9) O 5 0.00002 2.82603 84. RY*( 1) O 6 0.00200 1.27092 85. RY*( 2) O 6 0.00064 1.18764 86. RY*( 3) O 6 0.00045 2.14295 87. RY*( 4) O 6 0.00014 1.15185 88. RY*( 5) O 6 0.00004 3.22423 89. RY*( 6) O 6 0.00000 2.83856 90. RY*( 7) O 6 0.00000 2.84936 91. RY*( 8) O 6 0.00001 3.04593 92. RY*( 9) O 6 0.00000 2.84389 93. RY*( 1) O 7 0.00292 1.32185 94. RY*( 2) O 7 0.00254 1.41120 95. RY*( 3) O 7 0.00123 1.98641 96. RY*( 4) O 7 0.00069 1.91098 97. RY*( 5) O 7 0.00016 2.81938 98. RY*( 6) O 7 0.00004 2.89219 99. RY*( 7) O 7 0.00005 2.93734 100. RY*( 8) O 7 0.00001 2.79834 101. RY*( 9) O 7 0.00002 2.82604 102. RY*( 1) O 8 0.00200 1.27094 103. RY*( 2) O 8 0.00064 1.18763 104. RY*( 3) O 8 0.00045 2.14293 105. RY*( 4) O 8 0.00014 1.15182 106. RY*( 5) O 8 0.00004 3.22428 107. RY*( 6) O 8 0.00000 2.83858 108. RY*( 7) O 8 0.00000 2.84936 109. RY*( 8) O 8 0.00001 3.04584 110. RY*( 9) O 8 0.00000 2.84396 111. RY*( 1) C 9 0.00447 0.77054 112. RY*( 2) C 9 0.00303 0.71602 113. RY*( 3) C 9 0.00067 0.83307 114. RY*( 4) C 9 0.00015 1.24361 115. RY*( 5) C 9 0.00012 1.85084 116. RY*( 6) C 9 0.00006 1.76466 117. RY*( 7) C 9 0.00001 1.76273 118. RY*( 8) C 9 0.00001 1.73467 119. RY*( 9) C 9 0.00001 1.90312 120. RY*( 1) H 10 0.00218 0.49275 121. RY*( 2) H 10 0.00020 1.79066 122. RY*( 3) H 10 0.00013 1.81221 123. RY*( 4) H 10 0.00004 2.15419 124. RY*( 1) H 11 0.00152 0.52954 125. RY*( 2) H 11 0.00021 1.77675 126. RY*( 3) H 11 0.00015 1.72622 127. RY*( 4) H 11 0.00004 2.18327 128. RY*( 1) H 12 0.00155 0.51126 129. RY*( 2) H 12 0.00019 1.77366 130. RY*( 3) H 12 0.00015 1.78040 131. RY*( 4) H 12 0.00003 2.14748 132. RY*( 1) C 13 0.00447 0.77054 133. RY*( 2) C 13 0.00303 0.71602 134. RY*( 3) C 13 0.00067 0.83304 135. RY*( 4) C 13 0.00015 1.24366 136. RY*( 5) C 13 0.00012 1.85083 137. RY*( 6) C 13 0.00006 1.76460 138. RY*( 7) C 13 0.00001 1.76272 139. RY*( 8) C 13 0.00001 1.73469 140. RY*( 9) C 13 0.00001 1.90311 141. RY*( 1) H 14 0.00218 0.49275 142. RY*( 2) H 14 0.00020 1.79065 143. RY*( 3) H 14 0.00013 1.81221 144. RY*( 4) H 14 0.00004 2.15418 145. RY*( 1) H 15 0.00152 0.52953 146. RY*( 2) H 15 0.00021 1.77674 147. RY*( 3) H 15 0.00015 1.72621 148. RY*( 4) H 15 0.00004 2.18328 149. RY*( 1) H 16 0.00155 0.51126 150. RY*( 2) H 16 0.00019 1.77366 151. RY*( 3) H 16 0.00015 1.78040 152. RY*( 4) H 16 0.00003 2.14748 153. RY*( 1) H 17 0.00312 0.45141 154. RY*( 2) H 17 0.00019 1.80012 155. RY*( 3) H 17 0.00009 1.96286 156. RY*( 4) H 17 0.00003 2.16780 157. RY*( 1) H 18 0.00311 0.45141 158. RY*( 2) H 18 0.00019 1.80010 159. RY*( 3) H 18 0.00009 1.96281 160. RY*( 4) H 18 0.00003 2.16783 161. BD*( 1) C 1 - C 4 0.08535 0.43352 162. BD*( 1) C 1 - O 7 0.10015 0.43822 169(r),165(v),161(g),173(v) 166(g),40(g),172(v),167(v) 45(g),42(g) 163. BD*( 1) C 1 - O 8 0.01779 0.69827 164. BD*( 2) C 1 - O 8 0.19301 0.07593 171(r),41(g),172(v),103(g) 174(v),46(g),163(g) 165. BD*( 1) C 2 - C 3 0.08535 0.43352 166. BD*( 1) C 2 - O 7 0.04346 0.32115 167. BD*( 1) C 2 - C 13 0.01105 0.47393 168. BD*( 1) C 2 - H 18 0.02976 0.49716 169. BD*( 1) C 3 - O 5 0.10016 0.43823 162(r),161(v),165(g),167(v) 172(g),58(g),166(v),173(v) 63(g),60(g) 170. BD*( 1) C 3 - O 6 0.01779 0.69826 171. BD*( 2) C 3 - O 6 0.19301 0.07595 164(r),59(g),166(v),85(g) 168(v),64(g),170(g) 172. BD*( 1) C 4 - O 5 0.04346 0.32115 173. BD*( 1) C 4 - C 9 0.01105 0.47393 174. BD*( 1) C 4 - H 17 0.02976 0.49716 175. BD*( 1) C 9 - H 10 0.00748 0.52854 176. BD*( 1) C 9 - H 11 0.00423 0.53347 177. BD*( 1) C 9 - H 12 0.00601 0.53151 178. BD*( 1) C 13 - H 14 0.00747 0.52854 179. BD*( 1) C 13 - H 15 0.00423 0.53347 180. BD*( 1) C 13 - H 16 0.00601 0.53151 ------------------------------- Total Lewis 74.81782 ( 98.4445%) Valence non-Lewis 0.99656 ( 1.3113%) Rydberg non-Lewis 0.18562 ( 0.2442%) ------------------------------- Total unit 1 76.00000 (100.0000%) Charge unit 1 0.00000 Leave Link 607 at Wed Oct 9 13:25:30 2024, MaxMem= 104857600 cpu: 5.5 elap: 0.4 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l701.exe) ... and contract with generalized density number 0. Compute integral second derivatives. R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. Leave Link 701 at Wed Oct 9 13:25:30 2024, MaxMem= 104857600 cpu: 2.2 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 9 13:25:30 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral second derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Wed Oct 9 13:26:04 2024, MaxMem= 104857600 cpu: 540.6 elap: 33.8 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l716.exe) Dipole = 3.72272000D-05-8.21909131D-05 1.03935106D+00 Polarizability= 9.19021194D+01 2.24115417D+00 6.61977503D+01 6.79059991D-04 5.96975998D-04 5.37234998D+01 Full mass-weighted force constant matrix: Low frequencies --- -0.3288 -0.0010 -0.0008 -0.0005 1.7451 5.1231 Low frequencies --- 70.6186 131.5010 133.4564 Diagonal vibrational polarizability: 20.2424487 7.6709417 39.1774645 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 70.6182 131.5009 133.4560 Red. masses -- 5.2793 4.7609 4.6825 Frc consts -- 0.0155 0.0485 0.0491 IR Inten -- 6.3988 0.0003 0.2028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.08 0.02 0.01 0.04 -0.01 0.00 0.01 2 6 0.03 -0.03 -0.07 0.06 0.00 0.06 0.02 0.02 0.04 3 6 0.02 0.02 0.08 -0.02 -0.01 0.04 -0.01 0.00 -0.01 4 6 -0.03 0.03 -0.07 -0.06 -0.00 0.06 0.02 0.02 -0.04 5 8 0.02 -0.00 -0.03 0.00 0.05 0.26 -0.02 -0.07 -0.26 6 8 0.04 0.08 0.28 -0.05 -0.05 -0.15 0.02 0.05 0.17 7 8 -0.02 0.00 -0.03 -0.00 -0.05 0.25 -0.02 -0.07 0.27 8 8 -0.04 -0.08 0.28 0.05 0.05 -0.14 0.02 0.05 -0.17 9 6 0.01 0.01 -0.25 0.01 -0.01 -0.19 -0.02 0.00 0.13 10 1 0.14 -0.06 -0.27 0.25 0.05 -0.21 -0.26 -0.18 0.16 11 1 -0.03 0.04 -0.30 -0.07 -0.04 -0.39 0.03 0.11 0.41 12 1 -0.02 0.04 -0.34 -0.09 -0.03 -0.16 0.10 0.07 -0.01 13 6 -0.01 -0.01 -0.25 -0.01 0.01 -0.19 -0.02 0.00 -0.14 14 1 -0.14 0.06 -0.27 -0.24 -0.05 -0.21 -0.26 -0.18 -0.16 15 1 0.03 -0.04 -0.30 0.07 0.04 -0.39 0.04 0.11 -0.41 16 1 0.02 -0.04 -0.34 0.09 0.03 -0.16 0.10 0.07 0.01 17 1 -0.14 0.11 -0.06 -0.24 -0.05 0.08 0.19 0.11 -0.06 18 1 0.14 -0.11 -0.06 0.23 0.04 0.08 0.19 0.11 0.06 4 5 6 A A A Frequencies -- 214.9161 221.8089 270.9842 Red. masses -- 1.0481 1.1293 2.5563 Frc consts -- 0.0285 0.0327 0.1106 IR Inten -- 0.3317 0.1270 4.3662 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.03 -0.06 -0.03 2 6 0.00 -0.00 0.01 0.00 0.01 0.02 -0.02 -0.04 0.02 3 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.03 -0.06 0.03 4 6 -0.00 0.00 0.01 0.00 0.01 -0.02 -0.02 -0.04 -0.02 5 8 -0.00 0.00 0.01 -0.00 -0.01 -0.05 -0.01 -0.06 0.00 6 8 -0.00 -0.02 -0.01 0.01 -0.01 -0.00 -0.02 -0.08 -0.00 7 8 0.00 -0.00 0.01 -0.00 -0.01 0.05 -0.01 -0.06 -0.00 8 8 0.00 0.02 -0.01 0.01 -0.01 0.00 -0.02 -0.08 0.00 9 6 -0.00 -0.02 -0.02 -0.00 0.02 0.02 0.07 0.21 0.01 10 1 -0.15 -0.40 -0.01 0.13 0.40 0.01 0.06 0.27 0.01 11 1 -0.01 0.21 0.32 0.02 -0.22 -0.31 -0.08 0.41 0.03 12 1 0.15 0.13 -0.36 -0.16 -0.13 0.36 0.34 0.24 0.02 13 6 0.00 0.02 -0.02 -0.00 0.02 -0.02 0.07 0.21 -0.01 14 1 0.15 0.40 -0.01 0.13 0.40 -0.01 0.06 0.27 -0.01 15 1 0.01 -0.21 0.32 0.02 -0.22 0.31 -0.08 0.41 -0.03 16 1 -0.15 -0.13 -0.36 -0.16 -0.13 -0.36 0.34 0.24 -0.02 17 1 -0.01 0.03 0.01 0.03 0.01 -0.02 -0.02 -0.09 -0.02 18 1 0.01 -0.03 0.01 0.03 0.01 0.02 -0.02 -0.09 0.02 7 8 9 A A A Frequencies -- 289.1661 342.6269 371.7240 Red. masses -- 3.2933 5.0136 6.1313 Frc consts -- 0.1622 0.3468 0.4992 IR Inten -- 0.0001 13.3449 12.9388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.02 -0.01 -0.02 0.11 -0.00 0.07 0.16 2 6 0.04 0.05 -0.01 0.06 -0.06 -0.15 0.05 -0.01 0.21 3 6 0.01 0.05 -0.02 -0.02 -0.02 -0.11 0.00 -0.07 0.16 4 6 -0.04 -0.05 -0.01 0.06 -0.06 0.15 -0.05 0.01 0.21 5 8 -0.02 -0.04 0.04 -0.03 -0.13 -0.02 -0.04 -0.26 -0.16 6 8 -0.09 0.17 -0.02 -0.15 0.20 0.03 -0.09 -0.07 -0.06 7 8 0.02 0.04 0.04 -0.03 -0.13 0.02 0.04 0.26 -0.16 8 8 0.09 -0.17 -0.02 -0.15 0.20 -0.03 0.09 0.07 -0.06 9 6 0.05 0.20 0.02 0.15 -0.02 -0.07 0.02 0.02 -0.05 10 1 0.02 0.22 0.02 0.44 -0.00 -0.10 0.31 -0.00 -0.08 11 1 -0.10 0.41 0.06 0.00 0.02 -0.29 -0.10 0.04 -0.25 12 1 0.33 0.24 -0.00 0.12 -0.01 -0.11 -0.07 0.04 -0.12 13 6 -0.05 -0.20 0.02 0.15 -0.02 0.07 -0.02 -0.02 -0.05 14 1 -0.02 -0.22 0.02 0.44 -0.00 0.10 -0.31 0.00 -0.08 15 1 0.10 -0.41 0.06 0.00 0.02 0.29 0.10 -0.04 -0.25 16 1 -0.33 -0.24 -0.00 0.12 -0.01 0.11 0.07 -0.04 -0.12 17 1 -0.04 -0.11 -0.01 0.06 0.06 0.15 -0.02 0.27 0.20 18 1 0.04 0.11 -0.01 0.06 0.06 -0.15 0.02 -0.27 0.20 10 11 12 A A A Frequencies -- 422.5546 485.3710 486.3548 Red. masses -- 3.6629 10.4170 5.5650 Frc consts -- 0.3853 1.4459 0.7756 IR Inten -- 0.0368 0.9251 10.2732 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.00 -0.32 -0.10 -0.00 -0.05 -0.03 0.21 2 6 -0.16 0.08 0.07 0.06 0.13 0.03 -0.07 0.06 -0.25 3 6 -0.03 0.08 0.00 0.32 0.10 0.00 -0.04 -0.03 -0.21 4 6 0.16 -0.08 0.07 -0.05 -0.13 0.02 -0.07 0.06 0.25 5 8 0.01 0.04 -0.02 0.21 -0.22 0.08 -0.06 0.05 -0.00 6 8 0.02 0.02 -0.02 0.26 0.18 -0.10 0.17 -0.13 0.12 7 8 -0.01 -0.04 -0.02 -0.21 0.22 0.08 -0.06 0.05 0.01 8 8 -0.02 -0.02 -0.02 -0.27 -0.18 -0.10 0.16 -0.13 -0.12 9 6 0.26 -0.08 -0.01 -0.03 -0.10 0.00 -0.02 0.04 -0.01 10 1 0.42 -0.12 -0.03 -0.07 -0.19 0.01 0.27 -0.06 -0.04 11 1 0.16 -0.02 -0.10 0.04 -0.18 0.04 -0.13 0.07 -0.17 12 1 0.27 -0.05 -0.09 -0.15 -0.10 -0.03 -0.12 0.08 -0.14 13 6 -0.26 0.08 -0.01 0.03 0.10 0.00 -0.02 0.04 0.01 14 1 -0.42 0.12 -0.03 0.06 0.19 0.01 0.27 -0.05 0.04 15 1 -0.16 0.02 -0.10 -0.04 0.18 0.03 -0.13 0.07 0.17 16 1 -0.27 0.05 -0.09 0.15 0.10 -0.04 -0.12 0.08 0.14 17 1 0.23 -0.07 0.06 -0.06 -0.20 0.01 -0.02 0.30 0.24 18 1 -0.23 0.07 0.06 0.06 0.18 0.02 -0.02 0.30 -0.24 13 14 15 A A A Frequencies -- 612.8904 654.5909 670.5490 Red. masses -- 4.3592 4.8413 7.2911 Frc consts -- 0.9648 1.2222 1.9315 IR Inten -- 1.8562 13.9374 5.8704 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.09 -0.13 0.04 -0.11 -0.00 -0.28 0.17 2 6 0.08 0.22 -0.03 0.08 0.02 -0.00 0.08 0.03 0.11 3 6 -0.07 0.01 -0.09 -0.13 0.04 0.11 0.00 0.28 0.17 4 6 -0.08 -0.22 -0.03 0.08 0.02 0.00 -0.08 -0.03 0.11 5 8 -0.12 -0.10 0.03 -0.11 0.16 -0.06 -0.12 0.19 -0.11 6 8 0.10 -0.14 0.07 -0.07 -0.12 0.01 0.17 0.01 -0.09 7 8 0.12 0.10 0.03 -0.11 0.16 0.06 0.12 -0.19 -0.11 8 8 -0.10 0.14 0.07 -0.07 -0.12 -0.01 -0.17 -0.01 -0.09 9 6 -0.00 -0.02 -0.01 0.21 -0.08 0.03 -0.12 0.06 -0.01 10 1 0.04 0.14 -0.01 0.37 -0.20 0.01 0.04 0.12 -0.02 11 1 -0.21 0.20 -0.06 0.19 -0.10 -0.05 -0.30 0.20 -0.12 12 1 0.33 -0.01 0.07 0.12 -0.04 -0.11 0.00 0.08 -0.02 13 6 0.00 0.02 -0.01 0.21 -0.08 -0.03 0.12 -0.06 -0.01 14 1 -0.04 -0.14 -0.01 0.37 -0.20 -0.01 -0.04 -0.12 -0.02 15 1 0.21 -0.20 -0.06 0.19 -0.10 0.05 0.30 -0.20 -0.12 16 1 -0.33 0.01 0.07 0.12 -0.04 0.11 -0.00 -0.08 -0.02 17 1 -0.10 -0.36 -0.03 0.28 -0.13 -0.02 -0.03 0.28 0.10 18 1 0.10 0.36 -0.03 0.28 -0.13 0.02 0.03 -0.28 0.10 16 17 18 A A A Frequencies -- 788.8934 812.2438 845.9207 Red. masses -- 4.2430 2.7411 2.7659 Frc consts -- 1.5558 1.0655 1.1661 IR Inten -- 8.0141 3.4308 5.0028 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.17 -0.19 0.02 -0.06 0.19 0.01 0.03 0.12 2 6 -0.07 -0.08 -0.11 -0.03 0.03 -0.15 -0.05 -0.14 0.08 3 6 0.06 0.17 0.19 -0.02 0.06 0.19 0.01 0.03 -0.12 4 6 -0.07 -0.08 0.11 0.03 -0.03 -0.15 -0.05 -0.14 -0.08 5 8 -0.08 -0.08 -0.07 0.03 -0.04 0.01 -0.07 0.09 -0.00 6 8 0.12 0.03 -0.08 -0.03 -0.04 -0.04 0.06 0.05 0.00 7 8 -0.08 -0.08 0.07 -0.03 0.04 0.01 -0.07 0.09 0.00 8 8 0.12 0.03 0.08 0.03 0.04 -0.04 0.06 0.05 -0.00 9 6 -0.06 -0.02 0.02 0.06 -0.02 -0.03 0.03 -0.08 -0.01 10 1 0.29 -0.06 -0.02 -0.35 0.18 0.01 -0.06 0.21 0.01 11 1 -0.29 0.15 -0.18 0.19 -0.04 0.19 -0.15 0.18 0.03 12 1 0.05 0.06 -0.14 0.23 -0.11 0.25 0.50 -0.10 0.19 13 6 -0.06 -0.02 -0.02 -0.06 0.02 -0.03 0.03 -0.08 0.01 14 1 0.29 -0.06 0.02 0.35 -0.18 0.01 -0.06 0.21 -0.01 15 1 -0.29 0.15 0.18 -0.19 0.04 0.19 -0.15 0.18 -0.03 16 1 0.05 0.06 0.14 -0.23 0.11 0.25 0.50 -0.10 -0.19 17 1 0.07 -0.31 0.10 -0.17 0.15 -0.13 -0.12 -0.10 -0.07 18 1 0.07 -0.31 -0.10 0.17 -0.15 -0.13 -0.12 -0.10 0.07 19 20 21 A A A Frequencies -- 962.1743 1008.1093 1059.0028 Red. masses -- 2.2629 1.9344 1.7659 Frc consts -- 1.2343 1.1583 1.1668 IR Inten -- 26.8291 1.1533 7.4551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 -0.00 0.03 -0.05 -0.04 -0.03 0.04 -0.07 2 6 -0.03 0.05 0.01 0.02 -0.04 0.02 0.07 -0.04 0.09 3 6 -0.03 0.08 0.00 -0.03 0.05 -0.04 0.03 -0.04 -0.07 4 6 -0.03 0.05 -0.01 -0.02 0.04 0.02 -0.07 0.04 0.09 5 8 -0.09 -0.10 0.03 -0.10 -0.05 0.02 -0.00 0.03 -0.02 6 8 0.06 -0.00 -0.01 0.05 0.00 0.00 0.01 0.03 0.01 7 8 -0.09 -0.10 -0.03 0.10 0.05 0.02 0.00 -0.03 -0.02 8 8 0.06 -0.00 0.01 -0.05 -0.00 0.00 -0.01 -0.03 0.01 9 6 0.11 0.02 -0.04 0.08 0.09 -0.02 0.05 -0.07 -0.04 10 1 -0.26 -0.00 0.01 -0.17 -0.14 0.00 -0.18 0.19 -0.01 11 1 0.41 -0.19 0.22 0.43 -0.26 0.14 0.05 0.07 0.17 12 1 -0.02 -0.08 0.16 -0.34 0.02 0.02 0.34 -0.14 0.23 13 6 0.11 0.02 0.04 -0.08 -0.09 -0.02 -0.05 0.07 -0.04 14 1 -0.26 -0.00 -0.01 0.17 0.14 0.00 0.18 -0.19 -0.01 15 1 0.41 -0.19 -0.22 -0.43 0.26 0.14 -0.05 -0.07 0.17 16 1 -0.02 -0.08 -0.16 0.34 -0.02 0.02 -0.34 0.14 0.23 17 1 -0.29 0.11 0.02 -0.14 0.05 0.03 -0.33 0.25 0.11 18 1 -0.29 0.11 -0.02 0.14 -0.05 0.03 0.33 -0.25 0.11 22 23 24 A A A Frequencies -- 1078.4446 1133.7647 1153.0990 Red. masses -- 1.8570 3.5695 2.7396 Frc consts -- 1.2725 2.7034 2.1462 IR Inten -- 12.3704 2.7581 94.5566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.09 0.12 -0.07 -0.06 -0.03 0.04 0.01 2 6 0.03 -0.04 0.10 -0.11 0.12 0.14 0.14 0.13 0.07 3 6 -0.01 0.01 -0.09 -0.12 0.07 -0.06 -0.03 0.04 -0.01 4 6 0.03 -0.04 -0.10 0.11 -0.12 0.14 0.14 0.13 -0.07 5 8 -0.06 -0.02 0.04 0.13 -0.01 -0.01 -0.07 -0.09 0.07 6 8 0.04 0.02 0.01 -0.03 -0.02 0.02 0.02 -0.02 0.01 7 8 -0.06 -0.02 -0.04 -0.13 0.01 -0.01 -0.07 -0.09 -0.07 8 8 0.04 0.02 -0.01 0.03 0.02 0.02 0.02 -0.02 -0.01 9 6 -0.01 0.07 0.05 -0.08 0.06 -0.11 -0.06 -0.08 0.02 10 1 0.17 -0.23 0.02 -0.51 0.13 -0.06 0.13 0.20 -0.00 11 1 0.08 -0.14 -0.13 0.05 0.03 0.11 -0.32 0.19 -0.08 12 1 -0.33 0.12 -0.19 -0.17 -0.04 0.14 0.28 0.00 -0.06 13 6 -0.01 0.07 -0.05 0.08 -0.06 -0.11 -0.06 -0.08 -0.02 14 1 0.17 -0.23 -0.02 0.51 -0.13 -0.06 0.13 0.20 0.00 15 1 0.08 -0.14 0.13 -0.05 -0.03 0.11 -0.32 0.19 0.08 16 1 -0.33 0.12 0.19 0.17 0.04 0.14 0.28 0.00 0.06 17 1 0.22 -0.34 -0.12 0.15 0.07 0.13 0.25 0.27 -0.08 18 1 0.22 -0.34 0.12 -0.15 -0.07 0.13 0.25 0.27 0.08 25 26 27 A A A Frequencies -- 1163.8541 1178.8606 1231.6987 Red. masses -- 4.0126 2.1827 1.7850 Frc consts -- 3.2024 1.7872 1.5955 IR Inten -- 15.3797 21.0304 1.0827 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 -0.02 0.02 0.00 -0.10 0.07 0.06 2 6 0.23 0.14 0.00 0.15 -0.06 -0.08 -0.04 0.02 0.04 3 6 -0.03 -0.02 0.03 -0.02 0.02 -0.00 0.10 -0.07 0.06 4 6 -0.23 -0.14 0.00 0.15 -0.06 0.08 0.04 -0.02 0.04 5 8 0.14 0.09 -0.07 -0.04 0.02 -0.01 -0.05 0.05 -0.04 6 8 -0.06 -0.03 0.01 -0.00 -0.01 0.00 -0.01 0.00 -0.01 7 8 -0.14 -0.09 -0.07 -0.04 0.02 0.01 0.05 -0.05 -0.04 8 8 0.06 0.03 0.01 -0.00 -0.01 -0.00 0.01 -0.00 -0.01 9 6 0.08 0.06 0.05 -0.05 0.04 -0.11 -0.00 0.01 -0.06 10 1 0.14 -0.30 0.04 -0.46 0.15 -0.07 -0.20 0.05 -0.04 11 1 0.26 -0.21 -0.02 0.05 0.05 0.12 0.08 0.01 0.09 12 1 -0.20 0.04 -0.01 -0.11 -0.06 0.13 -0.05 -0.05 0.09 13 6 -0.08 -0.06 0.05 -0.05 0.04 0.11 0.00 -0.01 -0.06 14 1 -0.14 0.30 0.04 -0.46 0.15 0.07 0.20 -0.05 -0.04 15 1 -0.26 0.21 -0.02 0.05 0.05 -0.12 -0.08 -0.01 0.09 16 1 0.20 -0.04 -0.01 -0.11 -0.06 -0.13 0.05 0.05 0.09 17 1 -0.26 -0.20 -0.00 0.31 -0.24 0.07 0.01 -0.63 0.06 18 1 0.26 0.20 -0.00 0.31 -0.24 -0.07 -0.01 0.63 0.06 28 29 30 A A A Frequencies -- 1302.4684 1343.2035 1354.6358 Red. masses -- 3.0979 1.2916 1.2335 Frc consts -- 3.0963 1.3730 1.3336 IR Inten -- 495.9039 81.2068 0.2128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.13 0.07 -0.02 0.02 -0.02 0.02 -0.02 -0.01 2 6 -0.10 0.04 -0.01 -0.04 -0.09 0.01 -0.08 -0.01 -0.00 3 6 -0.16 0.13 -0.07 -0.02 0.02 0.02 -0.02 0.02 -0.01 4 6 -0.10 0.04 0.01 -0.04 -0.09 -0.01 0.08 0.01 -0.00 5 8 0.15 -0.05 0.01 0.01 -0.00 0.02 0.02 -0.01 -0.02 6 8 0.00 -0.02 0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 7 8 0.15 -0.05 -0.01 0.01 -0.00 -0.02 -0.02 0.01 -0.02 8 8 0.00 -0.02 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 9 6 0.00 -0.04 -0.04 0.00 0.03 -0.01 0.00 -0.01 0.04 10 1 0.04 0.04 -0.03 -0.04 -0.10 -0.01 0.00 0.05 0.04 11 1 0.05 0.01 0.12 0.06 -0.07 -0.04 -0.12 0.05 -0.09 12 1 0.19 -0.08 0.11 0.00 -0.00 0.06 -0.11 0.05 -0.14 13 6 0.00 -0.04 0.04 0.00 0.03 0.01 -0.00 0.01 0.04 14 1 0.04 0.04 0.03 -0.04 -0.10 0.01 -0.00 -0.05 0.04 15 1 0.05 0.01 -0.12 0.06 -0.07 0.04 0.12 -0.05 -0.09 16 1 0.19 -0.08 -0.11 0.00 -0.00 -0.06 0.11 -0.05 -0.14 17 1 0.37 -0.44 -0.05 0.42 0.53 -0.07 -0.63 -0.13 0.07 18 1 0.37 -0.44 0.05 0.42 0.53 0.07 0.63 0.13 0.07 31 32 33 A A A Frequencies -- 1384.4975 1394.9703 1412.4523 Red. masses -- 2.0189 1.7749 1.4563 Frc consts -- 2.2801 2.0350 1.7118 IR Inten -- 187.2475 0.3135 9.1759 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.10 -0.02 -0.08 0.08 0.00 -0.02 0.03 0.00 2 6 -0.09 0.09 -0.01 -0.03 0.11 -0.02 0.06 -0.04 -0.01 3 6 0.11 -0.10 0.02 0.08 -0.08 0.00 -0.02 0.03 -0.00 4 6 -0.09 0.09 0.01 0.03 -0.11 -0.01 0.06 -0.04 0.01 5 8 -0.06 0.01 0.01 -0.05 0.03 0.01 0.01 0.00 -0.01 6 8 0.00 0.02 -0.01 -0.01 0.01 0.00 -0.01 -0.01 0.00 7 8 -0.06 0.01 -0.01 0.05 -0.03 0.01 0.01 0.00 0.01 8 8 0.00 0.02 0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.00 9 6 -0.03 0.00 -0.05 0.06 0.02 0.02 -0.11 0.04 -0.01 10 1 0.20 0.01 -0.06 -0.30 -0.09 0.05 0.26 -0.10 -0.05 11 1 0.21 -0.09 0.24 -0.18 0.11 -0.25 0.26 -0.35 0.06 12 1 0.22 -0.04 0.15 -0.27 0.00 -0.05 0.39 0.09 0.02 13 6 -0.03 0.00 0.05 -0.06 -0.02 0.02 -0.11 0.04 0.01 14 1 0.20 0.01 0.06 0.30 0.09 0.05 0.26 -0.10 0.05 15 1 0.21 -0.09 -0.24 0.18 -0.11 -0.25 0.26 -0.35 -0.06 16 1 0.22 -0.04 -0.15 0.27 -0.00 -0.05 0.39 0.09 -0.02 17 1 0.44 -0.19 -0.03 -0.00 0.43 -0.02 -0.20 0.05 0.04 18 1 0.44 -0.19 0.03 0.00 -0.43 -0.02 -0.20 0.05 -0.04 34 35 36 A A A Frequencies -- 1414.8260 1464.3556 1465.4587 Red. masses -- 1.5741 1.0749 1.0877 Frc consts -- 1.8565 1.3580 1.3763 IR Inten -- 0.0069 11.3267 14.5839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 2 6 -0.07 0.07 0.00 0.02 -0.03 0.02 -0.02 0.03 -0.02 3 6 0.04 -0.04 -0.00 -0.01 0.01 -0.00 0.02 -0.01 0.00 4 6 0.07 -0.07 0.00 0.02 -0.03 -0.02 0.02 -0.03 -0.02 5 8 -0.02 0.02 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 6 8 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 8 0.02 -0.02 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 8 8 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 9 6 -0.10 0.06 -0.00 -0.02 -0.00 -0.03 -0.02 0.00 -0.03 10 1 0.20 -0.15 -0.04 0.38 0.04 -0.06 0.37 -0.02 -0.06 11 1 0.25 -0.37 -0.00 0.01 0.24 0.40 0.00 0.24 0.38 12 1 0.37 0.09 0.03 -0.28 -0.10 0.17 -0.27 -0.11 0.21 13 6 0.10 -0.06 -0.00 -0.02 -0.00 0.03 0.02 -0.00 -0.03 14 1 -0.20 0.15 -0.04 0.37 0.04 0.06 -0.37 0.02 -0.06 15 1 -0.25 0.37 -0.00 0.01 0.24 -0.40 -0.00 -0.24 0.38 16 1 -0.37 -0.09 0.03 -0.28 -0.10 -0.17 0.27 0.11 0.21 17 1 -0.16 0.19 0.03 -0.08 0.08 -0.01 -0.08 0.11 -0.01 18 1 0.16 -0.19 0.03 -0.08 0.08 0.01 0.08 -0.11 -0.01 37 38 39 A A A Frequencies -- 1475.3751 1476.9610 1897.9947 Red. masses -- 1.0528 1.0705 12.7121 Frc consts -- 1.3503 1.3758 26.9810 IR Inten -- 4.2401 1.4314 643.1190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.42 0.37 0.16 2 6 -0.01 -0.02 -0.01 -0.01 -0.03 -0.00 -0.05 -0.03 0.02 3 6 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.42 0.37 -0.16 4 6 -0.01 -0.02 0.01 0.01 0.03 -0.00 -0.05 -0.03 -0.02 5 8 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.02 0.01 6 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.27 -0.24 0.10 7 8 0.00 0.00 0.00 -0.00 0.01 0.00 -0.02 -0.02 -0.01 8 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.27 -0.24 -0.10 9 6 -0.00 -0.03 0.01 0.00 0.03 -0.01 0.01 0.00 0.00 10 1 0.02 0.48 0.02 -0.04 -0.47 -0.01 -0.01 0.03 0.01 11 1 0.16 -0.11 0.17 -0.16 0.10 -0.20 0.01 0.03 0.02 12 1 -0.07 0.14 -0.42 0.09 -0.13 0.41 -0.08 0.00 -0.03 13 6 -0.00 -0.03 -0.01 -0.00 -0.03 -0.01 0.01 0.00 -0.00 14 1 0.02 0.47 -0.02 0.04 0.47 -0.01 -0.01 0.03 -0.01 15 1 0.16 -0.11 -0.17 0.16 -0.10 -0.20 0.01 0.03 -0.02 16 1 -0.07 0.14 0.42 -0.09 0.13 0.41 -0.08 0.00 0.03 17 1 0.05 0.03 -0.00 -0.05 -0.06 0.00 0.09 0.01 -0.02 18 1 0.05 0.03 0.00 0.05 0.06 0.00 0.09 0.01 0.02 40 41 42 A A A Frequencies -- 1905.8648 3022.5714 3023.7237 Red. masses -- 12.8350 1.0836 1.0832 Frc consts -- 27.4682 5.8329 5.8350 IR Inten -- 37.7102 3.4379 29.7075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.40 -0.39 -0.17 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.02 -0.04 0.01 -0.01 -0.00 0.06 0.01 0.00 -0.06 3 6 0.40 0.39 -0.17 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 -0.02 0.04 0.01 -0.01 -0.00 -0.06 -0.01 -0.00 -0.06 5 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 6 8 -0.27 -0.24 0.10 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 8 0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 8 0.27 0.24 0.10 0.00 0.00 0.00 -0.00 0.00 -0.00 9 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 -0.00 -0.03 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 -0.02 11 1 0.00 -0.04 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 12 1 0.07 -0.01 0.03 0.00 -0.02 -0.01 0.00 -0.02 -0.01 13 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 1 0.00 0.03 -0.01 -0.00 -0.00 0.02 0.00 0.00 -0.02 15 1 -0.00 0.04 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 16 1 -0.07 0.01 0.03 0.00 -0.02 0.01 -0.00 0.02 -0.01 17 1 0.03 0.07 0.01 0.08 0.01 0.70 0.07 0.01 0.70 18 1 -0.03 -0.07 0.01 0.08 0.01 -0.70 -0.07 -0.01 0.70 43 44 45 A A A Frequencies -- 3081.9702 3082.0881 3179.5604 Red. masses -- 1.0360 1.0360 1.1047 Frc consts -- 5.7977 5.7981 6.5799 IR Inten -- 16.0795 0.2136 3.7782 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 0.02 -0.01 -0.03 0.02 -0.01 0.01 -0.03 -0.06 10 1 0.04 -0.00 0.43 0.04 -0.00 0.43 0.05 -0.01 0.53 11 1 0.26 0.22 -0.14 0.26 0.22 -0.14 -0.08 -0.07 0.03 12 1 0.04 -0.39 -0.15 0.04 -0.39 -0.15 -0.05 0.43 0.16 13 6 -0.03 0.02 0.01 0.03 -0.02 -0.01 0.01 -0.03 0.06 14 1 0.04 -0.00 -0.43 -0.04 0.00 0.43 0.05 -0.01 -0.51 15 1 0.26 0.22 0.14 -0.26 -0.22 -0.14 -0.07 -0.07 -0.03 16 1 0.04 -0.39 0.15 -0.04 0.39 -0.15 -0.05 0.42 -0.15 17 1 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.01 0.00 0.04 18 1 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.01 0.00 -0.03 46 47 48 A A A Frequencies -- 3179.6180 3190.3663 3190.4088 Red. masses -- 1.1046 1.1037 1.1036 Frc consts -- 6.5800 6.6186 6.6181 IR Inten -- 10.5755 1.0631 6.3201 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 7 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 0.01 -0.03 -0.06 0.03 0.05 -0.02 -0.03 -0.05 0.02 10 1 0.05 -0.01 0.51 0.02 0.01 0.17 -0.02 -0.01 -0.17 11 1 -0.07 -0.06 0.03 -0.42 -0.34 0.22 0.43 0.35 -0.23 12 1 -0.05 0.42 0.15 0.04 -0.30 -0.12 -0.04 0.31 0.13 13 6 -0.01 0.03 -0.06 -0.03 -0.05 -0.02 -0.03 -0.05 -0.02 14 1 -0.05 0.01 0.53 -0.02 -0.01 0.18 -0.02 -0.01 0.17 15 1 0.07 0.07 0.03 0.43 0.35 0.23 0.42 0.34 0.22 16 1 0.05 -0.43 0.16 -0.04 0.31 -0.13 -0.04 0.30 -0.12 17 1 0.01 0.00 0.04 0.00 -0.00 0.01 -0.00 0.00 -0.01 18 1 -0.01 -0.00 0.04 -0.00 0.00 0.01 -0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 144.04226 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 818.778761502.534802197.33902 X 0.99454 -0.10433 -0.00000 Y 0.10433 0.99454 0.00000 Z 0.00000 -0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10578 0.05765 0.03942 Rotational constants (GHZ): 2.20419 1.20113 0.82133 Zero-point vibrational energy 371072.9 (Joules/Mol) 88.68856 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.60 189.20 192.01 309.22 319.13 (Kelvin) 389.89 416.05 492.96 534.83 607.96 698.34 699.76 881.81 941.81 964.77 1135.04 1168.64 1217.09 1384.35 1450.44 1523.67 1551.64 1631.23 1659.05 1674.53 1696.12 1772.14 1873.96 1932.57 1949.02 1991.98 2007.05 2032.20 2035.62 2106.88 2108.47 2122.74 2125.02 2730.79 2742.11 4348.81 4350.46 4434.27 4434.44 4574.68 4574.76 4590.23 4590.29 Zero-point correction= 0.141334 (Hartree/Particle) Thermal correction to Energy= 0.150675 Thermal correction to Enthalpy= 0.151619 Thermal correction to Gibbs Free Energy= 0.106861 Sum of electronic and zero-point Energies= -534.091870 Sum of electronic and thermal Energies= -534.082529 Sum of electronic and thermal Enthalpies= -534.081585 Sum of electronic and thermal Free Energies= -534.126343 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.550 34.326 94.201 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.806 Rotational 0.889 2.981 29.382 Vibrational 92.772 28.365 24.013 Vibration 1 0.598 1.968 4.136 Vibration 2 0.612 1.922 2.924 Vibration 3 0.613 1.920 2.896 Vibration 4 0.645 1.818 2.002 Vibration 5 0.648 1.808 1.944 Vibration 6 0.675 1.727 1.590 Vibration 7 0.686 1.694 1.479 Vibration 8 0.722 1.590 1.200 Vibration 9 0.743 1.530 1.073 Vibration 10 0.785 1.421 0.883 Vibration 11 0.841 1.282 0.696 Vibration 12 0.842 1.280 0.693 Vibration 13 0.972 1.005 0.428 Q Log10(Q) Ln(Q) Total Bot 0.703638D-49 -49.152651 -113.178161 Total V=0 0.718649D+16 15.856517 36.510980 Vib (Bot) 0.175943D-62 -62.754629 -144.497874 Vib (Bot) 1 0.292028D+01 0.465425 1.071681 Vib (Bot) 2 0.154971D+01 0.190250 0.438066 Vib (Bot) 3 0.152624D+01 0.183624 0.422809 Vib (Bot) 4 0.922317D+00 -0.035120 -0.080866 Vib (Bot) 5 0.891096D+00 -0.050076 -0.115303 Vib (Bot) 6 0.712824D+00 -0.147017 -0.338520 Vib (Bot) 7 0.661626D+00 -0.179387 -0.413054 Vib (Bot) 8 0.541042D+00 -0.266769 -0.614258 Vib (Bot) 9 0.489191D+00 -0.310521 -0.715001 Vib (Bot) 10 0.414729D+00 -0.382235 -0.880129 Vib (Bot) 11 0.342983D+00 -0.464727 -1.070074 Vib (Bot) 12 0.341998D+00 -0.465977 -1.072951 Vib (Bot) 13 0.240396D+00 -0.619072 -1.425467 Vib (V=0) 0.179696D+03 2.254539 5.191267 Vib (V=0) 1 0.346278D+01 0.539425 1.242071 Vib (V=0) 2 0.212837D+01 0.328047 0.755357 Vib (V=0) 3 0.210606D+01 0.323470 0.744817 Vib (V=0) 4 0.154913D+01 0.190087 0.437692 Vib (V=0) 5 0.152179D+01 0.182354 0.419886 Vib (V=0) 6 0.137070D+01 0.136942 0.315322 Vib (V=0) 7 0.132931D+01 0.123625 0.284657 Vib (V=0) 8 0.123670D+01 0.092264 0.212447 Vib (V=0) 9 0.119951D+01 0.079002 0.181910 Vib (V=0) 10 0.114962D+01 0.060553 0.139428 Vib (V=0) 11 0.110633D+01 0.043885 0.101049 Vib (V=0) 12 0.110577D+01 0.043667 0.100546 Vib (V=0) 13 0.105479D+01 0.023165 0.053340 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.679499D+08 7.832189 18.034281 Rotational 0.588559D+06 5.769790 13.285432 L-Lactate IR Spectrum 3333 3333 11 1111111111 1 11111 11 1 1111 0000 98 4444443333 3 21111 00 0 9 887 66 6 44 4 33 2222 11 9988 8822 09 7766119854 0 37653 75 0 6 418 75 1 88 2 74 8721 33 7 0000 2243 68 7554525453 2 29434 89 8 2 629 15 3 65 3 23 9125 32 1 XXXX XXXX XX XXXX XXXXX X XXXXX XX X X XXX XX X XX XX XXX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040813 -0.000011793 -0.000022720 2 6 0.000036796 -0.000007128 0.000004603 3 6 -0.000023847 0.000054041 0.000042762 4 6 -0.000041631 -0.000001889 -0.000010789 5 8 0.000029162 -0.000015552 -0.000020932 6 8 -0.000005208 -0.000014977 -0.000019255 7 8 -0.000032387 -0.000020007 0.000005997 8 8 -0.000008561 0.000013404 0.000016098 9 6 -0.000002175 0.000007707 -0.000011981 10 1 -0.000006110 -0.000000777 0.000001049 11 1 0.000000977 -0.000004051 0.000000959 12 1 -0.000005633 -0.000001453 -0.000004085 13 6 -0.000003942 0.000002622 0.000014350 14 1 0.000004319 0.000002980 -0.000000661 15 1 0.000001932 -0.000002729 -0.000003199 16 1 0.000005690 0.000000025 0.000004482 17 1 0.000006281 0.000001456 0.000002694 18 1 0.000003525 -0.000001878 0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054041 RMS 0.000017094 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Wed Oct 9 13:26:04 2024, MaxMem= 104857600 cpu: 0.6 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000025173 RMS 0.000007117 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00225 0.00226 0.00389 0.00459 0.00865 Eigenvalues --- 0.03263 0.03766 0.04186 0.04261 0.04342 Eigenvalues --- 0.04357 0.04532 0.05020 0.05538 0.05832 Eigenvalues --- 0.07331 0.07670 0.12656 0.12677 0.13236 Eigenvalues --- 0.13324 0.14908 0.15156 0.15836 0.17968 Eigenvalues --- 0.18607 0.19871 0.20430 0.22565 0.23925 Eigenvalues --- 0.26618 0.28021 0.30586 0.31579 0.32097 Eigenvalues --- 0.32893 0.34325 0.35050 0.35053 0.35223 Eigenvalues --- 0.35231 0.35316 0.35514 0.35635 0.38554 Eigenvalues --- 0.43723 0.94529 0.95295 Angle between quadratic step and forces= 61.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012381 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 6.27D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88355 -0.00001 0.00000 -0.00008 -0.00008 2.88347 R2 2.54358 0.00002 0.00000 0.00007 0.00007 2.54365 R3 2.26425 -0.00001 0.00000 -0.00002 -0.00002 2.26423 R4 2.88354 -0.00002 0.00000 -0.00007 -0.00007 2.88347 R5 2.71462 0.00002 0.00000 0.00006 0.00006 2.71468 R6 2.85589 0.00001 0.00000 0.00003 0.00003 2.85592 R7 2.09151 -0.00000 0.00000 -0.00001 -0.00001 2.09151 R8 2.54358 0.00003 0.00000 0.00007 0.00007 2.54365 R9 2.26425 -0.00001 0.00000 -0.00002 -0.00002 2.26423 R10 2.71462 0.00001 0.00000 0.00006 0.00006 2.71468 R11 2.85589 0.00001 0.00000 0.00002 0.00002 2.85592 R12 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 R13 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07548 R14 2.07293 -0.00001 0.00000 -0.00002 -0.00002 2.07291 R15 2.07429 -0.00000 0.00000 -0.00001 -0.00001 2.07428 R16 2.07549 -0.00000 0.00000 -0.00000 -0.00000 2.07548 R17 2.07293 -0.00001 0.00000 -0.00002 -0.00002 2.07291 R18 2.07429 -0.00000 0.00000 -0.00001 -0.00001 2.07428 A1 2.00581 0.00001 0.00000 0.00002 0.00002 2.00583 A2 2.16567 -0.00000 0.00000 -0.00000 -0.00000 2.16567 A3 2.11169 -0.00001 0.00000 -0.00002 -0.00002 2.11168 A4 1.93139 0.00000 0.00000 0.00004 0.00004 1.93142 A5 1.96300 0.00001 0.00000 0.00003 0.00003 1.96304 A6 1.87362 -0.00001 0.00000 0.00003 0.00003 1.87365 A7 1.88267 -0.00001 0.00000 -0.00005 -0.00005 1.88262 A8 1.89274 0.00000 0.00000 -0.00003 -0.00003 1.89271 A9 1.91955 0.00000 0.00000 -0.00002 -0.00002 1.91953 A10 2.00580 0.00001 0.00000 0.00003 0.00003 2.00583 A11 2.16568 -0.00000 0.00000 -0.00001 -0.00001 2.16567 A12 2.11169 -0.00000 0.00000 -0.00002 -0.00002 2.11168 A13 1.93144 0.00000 0.00000 -0.00001 -0.00001 1.93142 A14 1.96301 -0.00000 0.00000 0.00003 0.00003 1.96304 A15 1.87358 0.00001 0.00000 0.00007 0.00007 1.87365 A16 1.88266 -0.00000 0.00000 -0.00004 -0.00004 1.88262 A17 1.89275 -0.00000 0.00000 -0.00004 -0.00004 1.89271 A18 1.91954 -0.00000 0.00000 -0.00001 -0.00001 1.91953 A19 2.05726 -0.00001 0.00000 -0.00010 -0.00010 2.05716 A20 2.05724 -0.00001 0.00000 -0.00008 -0.00008 2.05716 A21 1.92317 -0.00001 0.00000 -0.00006 -0.00006 1.92311 A22 1.91368 0.00001 0.00000 0.00005 0.00005 1.91373 A23 1.91589 -0.00000 0.00000 -0.00001 -0.00001 1.91588 A24 1.89242 0.00000 0.00000 0.00001 0.00001 1.89242 A25 1.90605 0.00000 0.00000 -0.00000 -0.00000 1.90605 A26 1.91243 -0.00000 0.00000 0.00001 0.00001 1.91244 A27 1.92316 -0.00001 0.00000 -0.00006 -0.00006 1.92311 A28 1.91369 0.00000 0.00000 0.00004 0.00004 1.91373 A29 1.91589 0.00000 0.00000 -0.00001 -0.00001 1.91588 A30 1.89241 0.00000 0.00000 0.00001 0.00001 1.89242 A31 1.90606 0.00000 0.00000 -0.00000 -0.00000 1.90605 A32 1.91243 -0.00000 0.00000 0.00001 0.00001 1.91244 D1 0.70493 0.00000 0.00000 -0.00009 -0.00009 0.70484 D2 2.81193 0.00000 0.00000 -0.00013 -0.00013 2.81180 D3 -1.35754 0.00000 0.00000 -0.00008 -0.00008 -1.35762 D4 -2.44125 -0.00001 0.00000 -0.00032 -0.00032 -2.44157 D5 -0.33425 -0.00001 0.00000 -0.00036 -0.00036 -0.33461 D6 1.77947 -0.00001 0.00000 -0.00031 -0.00031 1.77916 D7 0.12343 -0.00000 0.00000 0.00029 0.00029 0.12371 D8 -3.01373 0.00001 0.00000 0.00051 0.00051 -3.01322 D9 0.70513 -0.00001 0.00000 -0.00029 -0.00029 0.70484 D10 -2.44174 0.00001 0.00000 0.00017 0.00017 -2.44157 D11 2.81210 -0.00001 0.00000 -0.00030 -0.00030 2.81180 D12 -0.33477 0.00001 0.00000 0.00015 0.00015 -0.33461 D13 -1.35733 -0.00001 0.00000 -0.00029 -0.00029 -1.35762 D14 1.77898 0.00001 0.00000 0.00017 0.00017 1.77916 D15 -0.82580 0.00000 0.00000 -0.00014 -0.00014 -0.82594 D16 -2.97989 -0.00000 0.00000 -0.00017 -0.00017 -2.98006 D17 1.22496 0.00000 0.00000 -0.00010 -0.00010 1.22486 D18 -1.05818 -0.00000 0.00000 -0.00014 -0.00014 -1.05832 D19 1.02343 -0.00000 0.00000 -0.00013 -0.00013 1.02329 D20 3.12518 -0.00000 0.00000 -0.00010 -0.00010 3.12508 D21 1.07656 0.00000 0.00000 -0.00011 -0.00011 1.07646 D22 -3.12502 0.00000 0.00000 -0.00010 -0.00010 -3.12512 D23 -1.02327 0.00000 0.00000 -0.00006 -0.00006 -1.02333 D24 3.13775 -0.00000 0.00000 -0.00018 -0.00018 3.13757 D25 -1.06382 -0.00000 0.00000 -0.00018 -0.00018 -1.06400 D26 1.03792 0.00000 0.00000 -0.00014 -0.00014 1.03779 D27 0.12322 0.00001 0.00000 0.00050 0.00050 0.12372 D28 -3.01328 -0.00001 0.00000 0.00005 0.00005 -3.01322 D29 -0.82560 -0.00001 0.00000 -0.00034 -0.00034 -0.82594 D30 -2.97972 -0.00001 0.00000 -0.00034 -0.00034 -2.98006 D31 1.22515 -0.00000 0.00000 -0.00029 -0.00029 1.22486 D32 -1.05823 0.00000 0.00000 -0.00009 -0.00009 -1.05832 D33 1.02338 0.00000 0.00000 -0.00008 -0.00008 1.02329 D34 3.12513 0.00000 0.00000 -0.00005 -0.00005 3.12508 D35 1.07657 0.00000 0.00000 -0.00012 -0.00012 1.07646 D36 -3.12501 0.00000 0.00000 -0.00011 -0.00011 -3.12512 D37 -1.02326 0.00000 0.00000 -0.00007 -0.00007 -1.02333 D38 3.13776 -0.00000 0.00000 -0.00019 -0.00019 3.13757 D39 -1.06382 -0.00000 0.00000 -0.00018 -0.00018 -1.06400 D40 1.03793 -0.00000 0.00000 -0.00015 -0.00015 1.03778 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000627 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-2.311660D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5259 -DE/DX = 0.0 ! ! R2 R(1,7) 1.346 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1982 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5259 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4365 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5113 -DE/DX = 0.0 ! ! R7 R(2,18) 1.1068 -DE/DX = 0.0 ! ! R8 R(3,5) 1.346 -DE/DX = 0.0 ! ! R9 R(3,6) 1.1982 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4365 -DE/DX = 0.0 ! ! R11 R(4,9) 1.5113 -DE/DX = 0.0 ! ! R12 R(4,17) 1.1068 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0983 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0969 -DE/DX = 0.0 ! ! R15 R(9,12) 1.0977 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0969 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0977 -DE/DX = 0.0 ! ! A1 A(4,1,7) 114.9243 -DE/DX = 0.0 ! ! A2 A(4,1,8) 124.084 -DE/DX = 0.0 ! ! A3 A(7,1,8) 120.9912 -DE/DX = 0.0 ! ! A4 A(3,2,7) 110.6602 -DE/DX = 0.0 ! ! A5 A(3,2,13) 112.4719 -DE/DX = 0.0 ! ! A6 A(3,2,18) 107.3506 -DE/DX = 0.0 ! ! A7 A(7,2,13) 107.8691 -DE/DX = 0.0 ! ! A8 A(7,2,18) 108.4462 -DE/DX = 0.0 ! ! A9 A(13,2,18) 109.982 -DE/DX = 0.0 ! ! A10 A(2,3,5) 114.9237 -DE/DX = 0.0 ! ! A11 A(2,3,6) 124.0844 -DE/DX = 0.0 ! ! A12 A(5,3,6) 120.9912 -DE/DX = 0.0 ! ! A13 A(1,4,5) 110.6631 -DE/DX = 0.0 ! ! A14 A(1,4,9) 112.4721 -DE/DX = 0.0 ! ! A15 A(1,4,17) 107.3483 -DE/DX = 0.0 ! ! A16 A(5,4,9) 107.8685 -DE/DX = 0.0 ! ! A17 A(5,4,17) 108.4466 -DE/DX = 0.0 ! ! A18 A(9,4,17) 109.9815 -DE/DX = 0.0 ! ! A19 A(3,5,4) 117.8724 -DE/DX = 0.0 ! ! A20 A(1,7,2) 117.8711 -DE/DX = 0.0 ! ! A21 A(4,9,10) 110.1892 -DE/DX = 0.0 ! ! A22 A(4,9,11) 109.6461 -DE/DX = 0.0 ! ! A23 A(4,9,12) 109.7724 -DE/DX = 0.0 ! ! A24 A(10,9,11) 108.4274 -DE/DX = 0.0 ! ! A25 A(10,9,12) 109.2088 -DE/DX = 0.0 ! ! A26 A(11,9,12) 109.5743 -DE/DX = 0.0 ! ! A27 A(2,13,14) 110.1892 -DE/DX = 0.0 ! ! A28 A(2,13,15) 109.6462 -DE/DX = 0.0 ! ! A29 A(2,13,16) 109.7723 -DE/DX = 0.0 ! ! A30 A(14,13,15) 108.4274 -DE/DX = 0.0 ! ! A31 A(14,13,16) 109.2089 -DE/DX = 0.0 ! ! A32 A(15,13,16) 109.5743 -DE/DX = 0.0 ! ! D1 D(7,1,4,5) 40.3896 -DE/DX = 0.0 ! ! D2 D(7,1,4,9) 161.1117 -DE/DX = 0.0 ! ! D3 D(7,1,4,17) -77.7813 -DE/DX = 0.0 ! ! D4 D(8,1,4,5) -139.8732 -DE/DX = 0.0 ! ! D5 D(8,1,4,9) -19.1511 -DE/DX = 0.0 ! ! D6 D(8,1,4,17) 101.9559 -DE/DX = 0.0 ! ! D7 D(4,1,7,2) 7.0719 -DE/DX = 0.0 ! ! D8 D(8,1,7,2) -172.6741 -DE/DX = 0.0 ! ! D9 D(7,2,3,5) 40.4008 -DE/DX = 0.0 ! ! D10 D(7,2,3,6) -139.9014 -DE/DX = 0.0 ! ! D11 D(13,2,3,5) 161.1215 -DE/DX = 0.0 ! ! D12 D(13,2,3,6) -19.1807 -DE/DX = 0.0 ! ! D13 D(18,2,3,5) -77.7695 -DE/DX = 0.0 ! ! D14 D(18,2,3,6) 101.9283 -DE/DX = 0.0 ! ! D15 D(3,2,7,1) -47.3149 -DE/DX = 0.0 ! ! D16 D(13,2,7,1) -170.735 -DE/DX = 0.0 ! ! D17 D(18,2,7,1) 70.1852 -DE/DX = 0.0 ! ! D18 D(3,2,13,14) -60.6293 -DE/DX = 0.0 ! ! D19 D(3,2,13,15) 58.6381 -DE/DX = 0.0 ! ! D20 D(3,2,13,16) 179.0594 -DE/DX = 0.0 ! ! D21 D(7,2,13,14) 61.6825 -DE/DX = 0.0 ! ! D22 D(7,2,13,15) -179.0502 -DE/DX = 0.0 ! ! D23 D(7,2,13,16) -58.6289 -DE/DX = 0.0 ! ! D24 D(18,2,13,14) 179.7801 -DE/DX = 0.0 ! ! D25 D(18,2,13,15) -60.9526 -DE/DX = 0.0 ! ! D26 D(18,2,13,16) 59.4687 -DE/DX = 0.0 ! ! D27 D(2,3,5,4) 7.06 -DE/DX = 0.0 ! ! D28 D(6,3,5,4) -172.648 -DE/DX = 0.0 ! ! D29 D(1,4,5,3) -47.3033 -DE/DX = 0.0 ! ! D30 D(9,4,5,3) -170.7251 -DE/DX = 0.0 ! ! D31 D(17,4,5,3) 70.1958 -DE/DX = 0.0 ! ! D32 D(1,4,9,10) -60.632 -DE/DX = 0.0 ! ! D33 D(1,4,9,11) 58.6353 -DE/DX = 0.0 ! ! D34 D(1,4,9,12) 179.0567 -DE/DX = 0.0 ! ! D35 D(5,4,9,10) 61.6831 -DE/DX = 0.0 ! ! D36 D(5,4,9,11) -179.0496 -DE/DX = 0.0 ! ! D37 D(5,4,9,12) -58.6283 -DE/DX = 0.0 ! ! D38 D(17,4,9,10) 179.7805 -DE/DX = 0.0 ! ! D39 D(17,4,9,11) -60.9522 -DE/DX = 0.0 ! ! D40 D(17,4,9,12) 59.4691 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 9 13:26:04 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l9999.exe) ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.103935D+01 0.264177D+01 0.881199D+01 x -0.333942D+00 -0.848796D+00 -0.283128D+01 y 0.960735D+00 0.244195D+01 0.814545D+01 z 0.213825D+00 0.543489D+00 0.181288D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.706078D+02 0.104630D+02 0.116417D+02 aniso 0.339416D+02 0.502963D+01 0.559621D+01 xx 0.648132D+02 0.960433D+01 0.106863D+02 yx 0.397929D+01 0.589670D+00 0.656096D+00 yy 0.569491D+02 0.843899D+01 0.938964D+01 zx -0.562555D+00 -0.833621D-01 -0.927529D-01 zy -0.828110D+01 -0.122713D+01 -0.136537D+01 zz 0.900611D+02 0.133457D+02 0.148491D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00988539 -0.01457774 -0.00457973 6 1.45325767 -4.17915578 0.92694585 6 4.08081482 -3.44300401 -0.00516526 6 2.63772193 0.72163097 0.92671823 8 4.52014176 -0.93966406 -0.10564694 8 5.67733597 -4.93192251 -0.60604187 8 -0.42937467 -2.51792791 -0.10511692 8 -1.58646325 1.47429860 -0.60601928 6 3.34053509 3.39528809 0.20995851 1 3.34511091 3.60567069 -1.85483164 1 1.95233523 4.71647761 1.00015341 1 5.22661316 3.84637915 0.94610109 6 0.75026344 -6.85287220 0.21059231 1 0.74518683 -7.06343592 -1.85417796 1 2.13864923 -8.17399969 1.00056513 1 -1.13563687 -7.30388981 0.94723485 1 2.64236203 0.51494449 3.00798801 1 1.44911516 -3.97226487 3.00819813 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.103935D+01 0.264177D+01 0.881199D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.103935D+01 0.264177D+01 0.881199D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.706078D+02 0.104630D+02 0.116417D+02 aniso 0.339416D+02 0.502963D+01 0.559621D+01 xx 0.670937D+02 0.994225D+01 0.110623D+02 yx -0.522005D+01 -0.773532D+00 -0.860671D+00 yy 0.910062D+02 0.134857D+02 0.150049D+02 zx -0.841402D-04 -0.124683D-04 -0.138729D-04 zy -0.189283D-02 -0.280489D-03 -0.312086D-03 zz 0.537235D+02 0.796100D+01 0.885781D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-MN445\Freq\RwB97XD\CC-pVDZ\C6H8O4\JOAQBF\09-Oct-2024\0\\#P Ge om=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/CC-pVDZ Freq\\L-Lac tate\\0,1\C,0.0036617403,-0.0031991621,0.0083128789\C,0.0008434192,-0. 0014757832,2.3922391641\C,1.5266755079,-0.0014278848,2.3774212274\C,1. 2128123433,0.9083815943,0.1963788595\O,2.0826401382,0.3926380568,1.216 6679091\O,2.2072709837,-0.3167985271,3.3117575738\O,-0.5180938486,-0.4 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The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 27 minutes 36.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 44.1 seconds. File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 9 13:26:04 2024.