Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513670/Gau-27070.inp" -scrdir="/scratch/webmo-13362/513670/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 27071. 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 10-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ----------------------------- C5H10O pentanal enol tautomer ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 1.4059 -0.60482 -0.06153 C 2.46607 0.26327 0.64344 C 3.84172 -0.34397 0.62953 C 4.89347 0.21916 0.03364 H 4.81679 1.17873 -0.47882 O 6.13641 -0.36617 0.03041 H 6.75056 0.20613 -0.44907 H 3.98083 -1.30464 1.12436 H 2.49236 1.25587 0.17122 H 2.14139 0.43039 1.68281 H 1.39772 -1.6039 0.39623 H 1.70581 -0.75218 -1.10749 H -0.73268 -0.63811 -0.50719 H -0.33169 0.12825 1.03796 H -0.02951 0.98645 -0.47961 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 1.405901 -0.604823 -0.061529 3 6 0 2.466067 0.263273 0.643438 4 6 0 3.841717 -0.343968 0.629532 5 6 0 4.893472 0.219157 0.033639 6 1 0 4.816794 1.178728 -0.478818 7 8 0 6.136409 -0.366165 0.030410 8 1 0 6.750562 0.206129 -0.449071 9 1 0 3.980830 -1.304635 1.124356 10 1 0 2.492355 1.255874 0.171217 11 1 0 2.141389 0.430392 1.682814 12 1 0 1.397717 -1.603902 0.396227 13 1 0 1.705810 -0.752178 -1.107490 14 1 0 -0.732675 -0.638109 -0.507189 15 1 0 -0.331692 0.128245 1.037959 16 1 0 -0.029510 0.986445 -0.479608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531716 0.000000 3 C 2.562189 1.540948 0.000000 4 C 3.908122 2.545351 1.503778 0.000000 5 C 4.898493 3.584850 2.503217 1.333562 0.000000 6 H 4.981985 3.871611 2.761057 2.120806 1.090536 7 O 6.147399 4.737417 3.774044 2.371719 1.373865 8 H 6.768622 5.419708 4.421961 3.150773 1.918844 9 H 4.337425 2.919986 2.232515 1.089534 2.084351 10 H 2.796135 2.167198 1.099518 2.142504 2.618983 11 H 2.757290 2.157625 1.101656 2.144796 3.215332 12 H 2.164050 1.098984 2.165370 2.759529 3.959207 13 H 2.168431 1.098041 2.162147 2.783160 3.522337 14 H 1.096009 2.184772 3.516871 4.722681 5.716724 15 H 1.097190 2.183001 2.828663 4.219851 5.321585 16 H 1.097255 2.183421 2.830568 4.241060 5.008783 6 7 8 9 10 6 H 0.000000 7 O 2.094610 0.000000 8 H 2.164785 0.966750 0.000000 9 H 3.071823 2.593061 3.525549 0.000000 10 H 2.414853 3.991236 4.429340 3.111308 0.000000 11 H 3.520007 4.396035 5.083277 2.589544 1.757704 12 H 4.494310 4.911315 5.713466 2.700408 3.070371 13 H 3.715084 4.590646 5.177006 3.234511 2.507193 14 H 5.839376 6.895454 7.530933 5.032229 3.801082 15 H 5.469098 6.564749 7.237102 4.545157 3.161966 16 H 4.850117 6.333106 6.824896 4.889231 2.618390 11 12 13 14 15 11 H 0.000000 12 H 2.519267 0.000000 13 H 3.061698 1.755426 0.000000 14 H 3.768030 2.507486 2.513878 0.000000 15 H 2.573570 2.530417 3.086991 1.770754 0.000000 16 H 3.114172 3.084471 2.535425 1.770417 1.769415 16 16 H 0.000000 Stoichiometry C5H10O Framework group C1[X(C5H10O)] Deg. of freedom 42 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 -3.060954 0.121677 -0.189670 2 6 0 -1.655053 -0.483146 -0.251199 3 6 0 -0.594887 0.384950 0.453768 4 6 0 0.780763 -0.222291 0.439862 5 6 0 1.832518 0.340834 -0.156031 6 1 0 1.755840 1.300405 -0.668488 7 8 0 3.075455 -0.244488 -0.159260 8 1 0 3.689608 0.327806 -0.638741 9 1 0 0.919876 -1.182958 0.934686 10 1 0 -0.568599 1.377551 -0.018453 11 1 0 -0.919565 0.552069 1.493144 12 1 0 -1.663237 -1.482225 0.206557 13 1 0 -1.355144 -0.630501 -1.297160 14 1 0 -3.793629 -0.516432 -0.696859 15 1 0 -3.392646 0.249922 0.848289 16 1 0 -3.090464 1.108122 -0.669278 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1092695 1.2014497 1.1905517 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 226.2998648110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.38D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -271.747744010 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0097 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16869 -10.23062 -10.18020 -10.17574 -10.17010 Alpha occ. eigenvalues -- -10.16505 -1.04451 -0.79396 -0.74219 -0.66793 Alpha occ. eigenvalues -- -0.58720 -0.55409 -0.53441 -0.46223 -0.43124 Alpha occ. eigenvalues -- -0.41719 -0.39563 -0.37208 -0.36647 -0.34517 Alpha occ. eigenvalues -- -0.33552 -0.33271 -0.32304 -0.21008 Alpha virt. eigenvalues -- 0.04793 0.06376 0.10221 0.12642 0.14084 Alpha virt. eigenvalues -- 0.15430 0.16850 0.18166 0.18559 0.19660 Alpha virt. eigenvalues -- 0.19930 0.24328 0.25552 0.26158 0.32302 Alpha virt. eigenvalues -- 0.40916 0.51996 0.52910 0.53426 0.54738 Alpha virt. eigenvalues -- 0.56008 0.60172 0.61488 0.65351 0.66430 Alpha virt. eigenvalues -- 0.68841 0.69454 0.70872 0.78020 0.81181 Alpha virt. eigenvalues -- 0.84018 0.84821 0.87668 0.87796 0.90548 Alpha virt. eigenvalues -- 0.91548 0.92283 0.94041 0.94603 0.95213 Alpha virt. eigenvalues -- 0.96385 0.98376 1.06350 1.10891 1.19493 Alpha virt. eigenvalues -- 1.21828 1.30137 1.39370 1.42384 1.43633 Alpha virt. eigenvalues -- 1.48173 1.54081 1.59600 1.65558 1.68634 Alpha virt. eigenvalues -- 1.77508 1.84161 1.86606 1.88440 1.91709 Alpha virt. eigenvalues -- 1.94581 1.97253 1.98061 2.03842 2.12938 Alpha virt. eigenvalues -- 2.16075 2.24689 2.28792 2.30450 2.32136 Alpha virt. eigenvalues -- 2.38620 2.42127 2.49646 2.52059 2.53467 Alpha virt. eigenvalues -- 2.60311 2.70126 2.84603 2.87940 3.02454 Alpha virt. eigenvalues -- 3.77161 4.12177 4.18127 4.30643 4.41298 Alpha virt. eigenvalues -- 4.51758 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16869 -10.23062 -10.18020 -10.17574 -10.17010 1 1 C 1S 0.00000 -0.00001 -0.00006 0.01862 0.99276 2 2S 0.00002 -0.00002 -0.00014 0.00067 0.04997 3 2PX 0.00001 -0.00000 -0.00011 -0.00007 0.00001 4 2PY 0.00001 -0.00001 -0.00002 0.00008 0.00005 5 2PZ 0.00000 0.00000 -0.00004 0.00003 0.00003 6 3S -0.00007 0.00011 0.00026 0.00460 -0.01732 7 3PX -0.00008 0.00007 -0.00002 0.00204 -0.00108 8 3PY -0.00008 0.00008 0.00016 -0.00088 0.00017 9 3PZ -0.00000 -0.00006 0.00011 -0.00010 -0.00013 10 4XX -0.00000 0.00000 -0.00007 -0.00054 -0.00919 11 4YY 0.00001 -0.00000 -0.00003 -0.00035 -0.00909 12 4ZZ 0.00001 -0.00001 -0.00007 -0.00027 -0.00908 13 4XY -0.00000 0.00000 0.00002 0.00016 0.00006 14 4XZ 0.00000 -0.00001 0.00002 0.00002 0.00001 15 4YZ 0.00000 -0.00000 0.00005 -0.00003 0.00001 16 2 C 1S -0.00000 0.00002 0.02222 0.99262 -0.01885 17 2S -0.00001 0.00005 0.00079 0.05005 -0.00118 18 2PX -0.00000 0.00001 -0.00001 -0.00005 0.00017 19 2PY -0.00001 0.00001 -0.00009 0.00003 -0.00009 20 2PZ 0.00001 -0.00003 -0.00005 0.00003 -0.00002 21 3S 0.00008 -0.00037 0.00476 -0.01982 0.00465 22 3PX 0.00007 -0.00010 0.00168 0.00007 -0.00213 23 3PY 0.00009 -0.00004 0.00135 -0.00107 0.00080 24 3PZ -0.00010 0.00018 0.00111 -0.00067 0.00008 25 4XX 0.00001 0.00001 -0.00044 -0.00898 -0.00017 26 4YY -0.00001 0.00004 -0.00045 -0.00889 -0.00001 27 4ZZ -0.00000 0.00002 -0.00038 -0.00885 0.00006 28 4XY 0.00000 0.00000 -0.00011 -0.00001 0.00010 29 4XZ -0.00000 0.00002 -0.00009 -0.00005 0.00000 30 4YZ -0.00001 0.00000 -0.00011 -0.00006 -0.00003 31 3 C 1S 0.00002 -0.00007 0.99277 -0.02248 0.00043 32 2S 0.00010 -0.00017 0.05018 -0.00144 -0.00007 33 2PX 0.00004 -0.00009 0.00011 0.00001 0.00013 34 2PY 0.00000 0.00001 -0.00004 0.00011 -0.00005 35 2PZ -0.00002 0.00003 0.00001 0.00005 0.00002 36 3S -0.00056 0.00027 -0.02047 0.00548 -0.00054 37 3PX -0.00040 0.00022 -0.00046 -0.00170 -0.00107 38 3PY 0.00003 -0.00025 0.00122 -0.00153 0.00067 39 3PZ 0.00018 -0.00008 0.00051 -0.00105 0.00006 40 4XX 0.00001 0.00002 -0.00897 -0.00005 -0.00007 41 4YY 0.00004 -0.00003 -0.00889 -0.00004 -0.00005 42 4ZZ 0.00005 -0.00007 -0.00884 0.00001 -0.00005 43 4XY 0.00001 -0.00003 -0.00002 -0.00013 0.00004 44 4XZ 0.00001 -0.00002 -0.00005 -0.00010 0.00001 45 4YZ 0.00001 -0.00003 -0.00007 -0.00011 0.00002 46 4 C 1S -0.00001 0.00636 0.00832 -0.00063 -0.00027 47 2S -0.00000 -0.00026 0.00022 -0.00022 -0.00019 48 2PX 0.00006 -0.00024 0.00015 0.00008 0.00002 49 2PY 0.00002 -0.00020 -0.00013 -0.00000 -0.00001 50 2PZ -0.00004 0.00018 -0.00001 0.00002 0.00002 51 3S 0.00155 0.00470 0.00433 0.00082 0.00136 52 3PX 0.00026 0.00179 -0.00284 0.00048 -0.00101 53 3PY -0.00003 0.00148 0.00104 0.00014 0.00033 54 3PZ -0.00006 -0.00128 0.00009 -0.00018 -0.00011 55 4XX -0.00005 -0.00027 -0.00041 -0.00006 0.00002 56 4YY -0.00004 -0.00025 -0.00022 -0.00004 -0.00006 57 4ZZ -0.00002 -0.00022 -0.00018 -0.00010 -0.00008 58 4XY 0.00000 0.00006 0.00014 0.00001 -0.00003 59 4XZ 0.00001 -0.00002 0.00001 0.00002 0.00001 60 4YZ 0.00001 0.00001 -0.00006 0.00005 -0.00001 61 5 C 1S 0.00001 0.99276 -0.00006 0.00001 0.00000 62 2S 0.00038 0.04857 -0.00019 0.00007 0.00000 63 2PX 0.00032 0.00102 0.00006 -0.00003 0.00000 64 2PY -0.00025 -0.00031 0.00001 -0.00003 0.00002 65 2PZ 0.00005 -0.00009 0.00001 -0.00003 -0.00001 66 3S -0.00254 -0.01143 0.00050 -0.00078 -0.00003 67 3PX -0.00088 0.00245 -0.00053 0.00042 0.00008 68 3PY 0.00142 -0.00010 -0.00010 0.00027 -0.00023 69 3PZ -0.00057 -0.00061 0.00011 -0.00007 0.00018 70 4XX 0.00006 -0.00876 -0.00010 0.00004 -0.00001 71 4YY 0.00004 -0.00930 -0.00003 0.00003 -0.00000 72 4ZZ 0.00002 -0.00956 -0.00008 0.00003 0.00000 73 4XY -0.00006 -0.00023 0.00006 -0.00001 0.00001 74 4XZ 0.00003 -0.00016 -0.00004 -0.00000 -0.00001 75 4YZ 0.00001 -0.00019 -0.00008 0.00002 -0.00001 76 6 H 1S -0.00007 -0.00033 -0.00003 0.00003 0.00001 77 2S -0.00033 0.00215 -0.00013 -0.00004 0.00022 78 7 O 1S 0.99276 -0.00003 -0.00004 0.00000 -0.00001 79 2S 0.02593 0.00029 -0.00016 0.00001 -0.00002 80 2PX -0.00013 0.00009 0.00005 -0.00000 0.00001 81 2PY 0.00093 -0.00001 0.00001 0.00001 0.00000 82 2PZ -0.00048 -0.00002 -0.00003 0.00001 -0.00000 83 3S 0.01210 -0.00081 0.00073 -0.00003 0.00003 84 3PX -0.00073 0.00103 -0.00039 -0.00001 -0.00004 85 3PY 0.00005 -0.00076 0.00004 -0.00008 -0.00001 86 3PZ 0.00017 0.00015 0.00012 -0.00003 0.00001 87 4XX -0.00802 -0.00058 -0.00005 0.00001 -0.00001 88 4YY -0.00808 0.00002 -0.00012 -0.00001 -0.00002 89 4ZZ -0.00803 0.00032 -0.00014 0.00001 -0.00002 90 4XY 0.00001 0.00047 -0.00004 0.00001 -0.00001 91 4XZ -0.00000 0.00003 -0.00002 0.00001 -0.00000 92 4YZ 0.00004 0.00011 -0.00000 0.00000 -0.00000 93 8 H 1S 0.00043 0.00014 0.00002 0.00001 0.00001 94 2S -0.00105 0.00001 0.00013 -0.00004 0.00000 95 9 H 1S 0.00002 -0.00003 -0.00013 0.00001 -0.00003 96 2S -0.00030 0.00042 0.00024 -0.00020 0.00009 97 10 H 1S 0.00007 -0.00007 0.00008 -0.00018 -0.00004 98 2S 0.00000 0.00017 0.00286 0.00008 -0.00034 99 11 H 1S -0.00001 0.00002 0.00009 -0.00018 -0.00004 100 2S -0.00004 0.00006 0.00289 -0.00006 -0.00027 101 12 H 1S 0.00000 -0.00002 -0.00017 0.00006 -0.00015 102 2S 0.00007 0.00006 0.00004 0.00290 -0.00003 103 13 H 1S -0.00002 0.00002 -0.00019 0.00007 -0.00015 104 2S -0.00005 0.00017 0.00009 0.00282 0.00002 105 14 H 1S -0.00001 0.00000 -0.00003 -0.00016 -0.00007 106 2S -0.00004 0.00002 0.00025 -0.00013 0.00255 107 15 H 1S 0.00001 0.00000 0.00000 -0.00018 -0.00001 108 2S -0.00001 0.00001 -0.00030 0.00008 0.00281 109 16 H 1S 0.00001 -0.00001 0.00000 -0.00018 -0.00001 110 2S 0.00004 -0.00007 -0.00025 0.00006 0.00280 6 7 8 9 10 O O O O O Eigenvalues -- -10.16505 -1.04451 -0.79396 -0.74219 -0.66793 1 1 C 1S 0.00021 -0.00007 -0.06667 0.11045 0.11997 2 2S -0.00018 -0.00003 0.12586 -0.21032 -0.23226 3 2PX -0.00000 0.00018 0.03880 -0.03397 0.03168 4 2PY -0.00001 -0.00000 -0.01124 0.01417 -0.00105 5 2PZ -0.00003 0.00001 0.00148 0.00102 0.00634 6 3S 0.00135 0.00173 0.09660 -0.18214 -0.22402 7 3PX 0.00063 0.00050 0.00568 -0.00365 0.01355 8 3PY -0.00022 -0.00091 -0.00019 0.00322 -0.00289 9 3PZ 0.00008 0.00088 -0.00001 0.00025 0.00089 10 4XX 0.00001 0.00004 0.00388 -0.00227 0.00455 11 4YY -0.00005 -0.00000 -0.00069 0.00030 -0.00114 12 4ZZ -0.00007 -0.00000 -0.00131 0.00091 -0.00162 13 4XY -0.00003 -0.00007 -0.00204 0.00147 -0.00243 14 4XZ -0.00000 0.00008 -0.00001 -0.00001 0.00007 15 4YZ 0.00002 -0.00003 -0.00001 -0.00013 -0.00022 16 2 C 1S 0.00034 -0.00032 -0.10854 0.09741 -0.01199 17 2S -0.00021 0.00079 0.20568 -0.18610 0.02291 18 2PX -0.00018 0.00010 0.01647 0.05390 0.11989 19 2PY 0.00003 -0.00001 0.02924 -0.01380 0.01154 20 2PZ -0.00000 0.00029 0.01994 0.00130 0.03310 21 3S 0.00071 -0.00309 0.15843 -0.15763 0.02341 22 3PX 0.00156 0.00137 -0.00043 0.00831 0.03268 23 3PY -0.00025 0.00016 0.00286 0.00009 0.00259 24 3PZ 0.00039 -0.00413 0.00428 0.00405 0.00855 25 4XX -0.00008 0.00006 0.00188 -0.00072 -0.00493 26 4YY -0.00009 -0.00002 -0.00037 0.00124 0.00169 27 4ZZ -0.00004 -0.00011 -0.00114 0.00186 0.00240 28 4XY 0.00006 0.00005 0.00172 0.00403 0.00933 29 4XZ 0.00005 -0.00014 0.00197 0.00182 0.00444 30 4YZ 0.00004 -0.00007 0.00154 0.00095 0.00293 31 3 C 1S -0.00852 -0.00177 -0.12627 -0.00575 -0.11856 32 2S -0.00045 0.00344 0.23861 0.01002 0.23299 33 2PX -0.00022 0.00313 0.00784 0.09102 -0.00737 34 2PY 0.00006 -0.00017 -0.02878 0.00849 -0.00094 35 2PZ 0.00003 -0.00087 -0.01762 0.01529 0.01046 36 3S 0.00291 0.01197 0.19635 0.02043 0.21638 37 3PX 0.00237 -0.00107 0.00331 0.02835 -0.00327 38 3PY 0.00040 -0.00656 -0.00209 0.00398 0.00572 39 3PZ -0.00020 0.00477 -0.00546 -0.00009 0.00681 40 4XX -0.00024 0.00013 0.00320 0.00370 -0.00760 41 4YY -0.00012 -0.00000 -0.00106 -0.00144 0.00015 42 4ZZ 0.00006 0.00001 -0.00235 -0.00228 0.00090 43 4XY 0.00016 -0.00019 0.00032 -0.00661 0.00008 44 4XZ -0.00006 0.00012 0.00071 -0.00385 -0.00126 45 4YZ -0.00002 0.00012 0.00071 -0.00232 -0.00111 46 4 C 1S 0.99275 -0.01496 -0.10707 -0.11233 0.01766 47 2S 0.04971 0.02640 0.20520 0.21789 -0.03432 48 2PX -0.00004 0.02130 -0.01959 0.06468 -0.15257 49 2PY 0.00016 0.00437 0.03504 0.03682 -0.00404 50 2PZ -0.00017 -0.00819 -0.01940 -0.03305 0.04143 51 3S -0.01629 0.04035 0.12896 0.15274 -0.04377 52 3PX -0.00014 0.02839 -0.00634 0.01270 -0.03777 53 3PY -0.00192 -0.00238 -0.00782 -0.01327 0.00320 54 3PZ 0.00136 -0.00620 0.00495 0.00417 0.00815 55 4XX -0.00913 0.00410 0.00460 -0.00081 0.00432 56 4YY -0.00932 -0.00155 -0.00163 -0.00134 0.00074 57 4ZZ -0.00940 -0.00114 -0.00779 -0.00680 -0.00057 58 4XY 0.00012 0.00106 -0.00273 0.00224 -0.00869 59 4XZ -0.00019 -0.00244 -0.00264 -0.00499 0.00440 60 4YZ -0.00017 -0.00056 -0.00540 -0.00686 0.00306 61 5 C 1S -0.00688 -0.07688 -0.06153 -0.10357 0.09799 62 2S -0.00095 0.14654 0.12238 0.20885 -0.20243 63 2PX 0.00032 0.10473 -0.07328 -0.09183 0.02338 64 2PY 0.00021 -0.04452 -0.01531 -0.02680 0.02506 65 2PZ -0.00019 -0.00285 0.02737 0.04051 -0.02053 66 3S 0.00636 0.02184 0.08516 0.14588 -0.14090 67 3PX -0.00253 0.00125 -0.02039 -0.02569 0.00209 68 3PY -0.00076 0.03002 0.00640 0.01706 -0.01987 69 3PZ 0.00096 -0.01718 0.00158 -0.00172 0.00988 70 4XX -0.00025 0.01609 -0.00170 -0.00498 0.00703 71 4YY -0.00021 -0.00543 -0.00127 -0.00117 -0.00045 72 4ZZ -0.00017 -0.01154 -0.00361 -0.00614 0.00670 73 4XY -0.00003 -0.01279 0.00371 0.00403 0.00057 74 4XZ 0.00008 -0.00158 -0.00341 -0.00419 0.00070 75 4YZ 0.00009 -0.00111 -0.00427 -0.00723 0.00667 76 6 H 1S -0.00013 0.02271 0.03158 0.05627 -0.06078 77 2S -0.00026 -0.01034 0.00373 0.00420 -0.00665 78 7 O 1S 0.00001 -0.20344 0.02273 0.03381 -0.02833 79 2S -0.00000 0.45198 -0.05437 -0.08141 0.06753 80 2PX -0.00000 -0.03513 -0.04323 -0.09752 0.15282 81 2PY -0.00001 0.10328 -0.01287 -0.01857 0.01329 82 2PZ -0.00000 -0.04804 0.01849 0.03628 -0.04785 83 3S -0.00022 0.43773 -0.05163 -0.08060 0.07741 84 3PX 0.00002 -0.01970 -0.02370 -0.05250 0.07887 85 3PY 0.00009 0.04805 -0.00459 -0.00798 0.00806 86 3PZ -0.00002 -0.02143 0.00883 0.01821 -0.02520 87 4XX 0.00011 0.01081 0.00194 0.00408 -0.00493 88 4YY 0.00005 0.00496 -0.00192 -0.00317 0.00260 89 4ZZ 0.00002 -0.00391 -0.00174 -0.00324 0.00350 90 4XY -0.00002 0.00211 -0.00425 -0.00845 0.01132 91 4XZ -0.00003 -0.00776 0.00167 0.00324 -0.00470 92 4YZ -0.00002 -0.01064 0.00213 0.00384 -0.00447 93 8 H 1S -0.00001 0.12806 -0.03390 -0.06418 0.08353 94 2S 0.00022 -0.00082 -0.00583 -0.01493 0.02856 95 9 H 1S -0.00033 0.00464 0.05018 0.05710 -0.01019 96 2S 0.00171 -0.00174 0.00380 0.00242 0.00183 97 10 H 1S -0.00011 0.00162 0.06840 0.00468 0.07817 98 2S -0.00054 0.00173 0.01119 -0.00095 0.01892 99 11 H 1S -0.00012 -0.00015 0.06604 -0.00097 0.08497 100 2S 0.00040 -0.00236 0.01031 -0.00178 0.02210 101 12 H 1S -0.00008 0.00030 0.05765 -0.05550 0.00902 102 2S -0.00034 0.00166 0.00915 -0.01128 0.00236 103 13 H 1S -0.00019 0.00003 0.05774 -0.05418 0.00762 104 2S 0.00012 -0.00200 0.01039 -0.00842 0.00047 105 14 H 1S -0.00005 -0.00003 0.03278 -0.06436 -0.09221 106 2S 0.00009 -0.00023 0.00560 -0.01304 -0.02848 107 15 H 1S -0.00006 -0.00006 0.03571 -0.06469 -0.08361 108 2S -0.00009 -0.00043 0.00768 -0.01411 -0.02280 109 16 H 1S -0.00005 0.00001 0.03568 -0.06455 -0.08409 110 2S 0.00003 0.00056 0.00667 -0.01490 -0.02346 11 12 13 14 15 O O O O O Eigenvalues -- -0.58720 -0.55409 -0.53441 -0.46223 -0.43124 1 1 C 1S 0.08685 0.00186 0.00463 -0.00290 -0.00699 2 2S -0.17255 -0.00463 -0.00957 0.00593 0.01336 3 2PX 0.11424 -0.00015 0.00918 -0.05065 -0.09957 4 2PY -0.06750 -0.03305 -0.03157 -0.07314 0.07117 5 2PZ -0.01591 -0.01191 -0.02303 0.13008 -0.19070 6 3S -0.18060 0.00095 -0.01031 0.01080 0.02665 7 3PX 0.03861 -0.00045 0.00099 -0.02300 -0.04481 8 3PY -0.02527 -0.01276 -0.01145 -0.03377 0.02619 9 3PZ -0.00609 -0.00585 -0.01037 0.05293 -0.08881 10 4XX 0.01002 0.00068 0.00116 -0.00170 -0.00221 11 4YY -0.00183 0.00039 0.00047 -0.00336 0.00794 12 4ZZ -0.00555 -0.00079 -0.00144 0.00550 -0.00379 13 4XY -0.00848 -0.00182 -0.00156 -0.00148 0.00590 14 4XZ -0.00116 -0.00022 -0.00068 0.00218 0.00165 15 4YZ 0.00084 0.00083 0.00089 0.00270 -0.00171 16 2 C 1S -0.12397 -0.02460 -0.02506 0.00575 0.01770 17 2S 0.24908 0.05102 0.05102 -0.01224 -0.03832 18 2PX 0.04571 -0.01035 -0.01279 -0.02535 0.11084 19 2PY -0.08896 -0.08025 -0.05969 -0.12543 0.01416 20 2PZ -0.04317 -0.02626 -0.05528 0.19854 -0.17689 21 3S 0.25287 0.04961 0.05863 -0.01502 -0.04561 22 3PX 0.01812 -0.00071 -0.00536 -0.00616 0.05565 23 3PY -0.03331 -0.02943 -0.02079 -0.05205 0.01147 24 3PZ -0.01818 -0.00848 -0.01438 0.08394 -0.08614 25 4XX -0.01364 -0.00126 -0.00145 0.00045 0.00371 26 4YY 0.00031 -0.00139 -0.00088 0.00413 -0.00647 27 4ZZ 0.00442 0.00150 0.00149 -0.00369 0.00653 28 4XY 0.00157 -0.00332 -0.00181 -0.00043 0.00014 29 4XZ -0.00424 -0.00184 -0.00298 0.00351 0.00230 30 4YZ -0.00442 -0.00421 -0.00327 -0.00413 0.00100 31 3 C 1S 0.05039 0.05721 0.04437 0.00137 -0.01022 32 2S -0.10212 -0.11757 -0.09118 0.00123 0.02638 33 2PX -0.09355 0.06806 0.07198 -0.01376 0.13071 34 2PY -0.06984 -0.12270 -0.03936 -0.14860 -0.09303 35 2PZ -0.06851 0.00159 -0.05678 0.19627 -0.05993 36 3S -0.10205 -0.11700 -0.10412 -0.03024 0.00978 37 3PX -0.02414 0.02609 0.03445 -0.02215 0.04099 38 3PY -0.02902 -0.04119 -0.01175 -0.06565 -0.04615 39 3PZ -0.01897 -0.00330 -0.02759 0.09129 -0.01426 40 4XX 0.00101 0.00884 0.00713 0.00029 -0.00369 41 4YY 0.00259 -0.00092 -0.00034 -0.00463 0.00130 42 4ZZ 0.00013 -0.00396 -0.00453 0.00307 -0.00177 43 4XY 0.00853 -0.00483 0.00027 -0.00122 -0.00815 44 4XZ 0.00565 0.00346 0.00106 -0.00331 0.00542 45 4YZ 0.00606 0.00388 0.00134 0.00468 0.00082 46 4 C 1S 0.04643 -0.10557 -0.03321 -0.00199 -0.00978 47 2S -0.09254 0.21412 0.06597 0.00138 0.01771 48 2PX 0.06914 0.02778 0.00292 -0.09790 -0.22451 49 2PY -0.01862 -0.13427 0.07131 -0.10734 -0.13075 50 2PZ -0.03417 0.05546 -0.05464 0.11500 0.09731 51 3S -0.07411 0.17035 0.07025 0.06139 0.08337 52 3PX 0.02788 -0.01176 -0.00646 -0.03547 -0.06700 53 3PY -0.00036 -0.05720 0.01787 -0.00997 -0.02948 54 3PZ -0.01660 0.02985 -0.01432 0.02694 0.01781 55 4XX 0.00206 -0.00663 -0.00860 -0.00021 -0.00044 56 4YY -0.00162 0.00166 0.00098 0.00374 0.00438 57 4ZZ 0.00384 -0.00624 -0.00060 0.00017 -0.00064 58 4XY 0.00658 -0.00246 0.00505 -0.00010 -0.00738 59 4XZ -0.00028 0.00188 0.00037 -0.00173 0.00582 60 4YZ 0.00155 -0.00616 -0.00396 -0.00136 -0.00259 61 5 C 1S -0.04808 0.07313 -0.02470 -0.00828 0.02129 62 2S 0.10256 -0.15515 0.04718 0.02053 -0.04383 63 2PX 0.07309 -0.09459 -0.20611 0.13703 0.22466 64 2PY -0.01090 -0.17676 0.20288 0.11054 0.07000 65 2PZ -0.02100 0.11954 -0.06303 -0.08280 -0.12191 66 3S 0.07421 -0.11486 0.05543 0.01002 -0.06090 67 3PX 0.02198 -0.03602 -0.03638 0.07495 0.08950 68 3PY 0.01203 -0.07502 0.06014 0.04179 0.02964 69 3PZ -0.01612 0.05020 -0.02572 -0.03438 -0.05442 70 4XX -0.00283 0.00445 -0.00782 -0.00031 0.00845 71 4YY 0.00141 -0.00350 0.00283 0.00433 0.00292 72 4ZZ -0.00538 0.00587 0.00570 0.00054 -0.00184 73 4XY -0.00612 0.00779 0.01913 -0.00137 -0.00712 74 4XZ 0.00330 -0.00302 -0.00750 -0.00032 0.00169 75 4YZ -0.00267 0.00523 -0.00589 -0.00385 0.00002 76 6 H 1S 0.03817 -0.16660 0.13503 0.08041 0.03900 77 2S 0.00867 -0.09221 0.08861 0.05862 0.03739 78 7 O 1S 0.01230 -0.03058 0.03033 0.02810 0.01942 79 2S -0.02778 0.06975 -0.07001 -0.05649 -0.03537 80 2PX -0.17042 0.12305 0.35315 -0.06244 -0.15900 81 2PY -0.00273 -0.09269 0.12069 0.13781 0.13890 82 2PZ 0.04422 0.01788 -0.16196 -0.05065 -0.05497 83 3S -0.03986 0.10099 -0.11305 -0.12993 -0.09314 84 3PX -0.08566 0.07081 0.17298 -0.03299 -0.08719 85 3PY -0.00281 -0.05165 0.06847 0.07810 0.08348 86 3PZ 0.02334 0.00934 -0.08460 -0.02942 -0.03526 87 4XX 0.00272 0.00181 -0.00423 -0.00285 -0.00461 88 4YY -0.00082 -0.00752 0.01163 0.01249 0.01167 89 4ZZ -0.00247 0.00165 0.00598 0.00227 0.00203 90 4XY -0.01084 0.01246 0.01500 -0.00604 -0.00955 91 4XZ 0.00546 -0.00707 -0.00749 0.00412 0.00753 92 4YZ 0.00354 0.00212 -0.01272 -0.00545 -0.00546 93 8 H 1S -0.08114 0.03292 0.19547 0.01755 -0.01540 94 2S -0.03855 0.01651 0.11241 0.00870 -0.01877 95 9 H 1S -0.03258 0.15889 -0.01386 0.07836 0.08909 96 2S -0.00960 0.07848 -0.01741 0.06464 0.06824 97 10 H 1S -0.05562 -0.10400 -0.03943 -0.12386 -0.01895 98 2S -0.02262 -0.06046 -0.01508 -0.08390 -0.00660 99 11 H 1S -0.06154 -0.06401 -0.07727 0.09441 -0.05682 100 2S -0.02888 -0.02951 -0.03818 0.06848 -0.05269 101 12 H 1S 0.12324 0.05176 0.03607 0.10649 -0.06783 102 2S 0.04997 0.02922 0.01760 0.08094 -0.03983 103 13 H 1S 0.12435 0.03600 0.04965 -0.10598 0.09789 104 2S 0.04900 0.01744 0.03026 -0.07490 0.07271 105 14 H 1S -0.08097 0.00991 0.00706 0.01183 0.07432 106 2S -0.03454 0.00449 0.00381 0.00572 0.05233 107 15 H 1S -0.09399 -0.00964 -0.01885 0.07751 -0.07915 108 2S -0.04042 -0.00648 -0.01212 0.05769 -0.06425 109 16 H 1S -0.09361 -0.01465 -0.01355 -0.06733 0.09610 110 2S -0.03977 -0.01036 -0.00952 -0.05263 0.07212 16 17 18 19 20 O O O O O Eigenvalues -- -0.41719 -0.39563 -0.37208 -0.36647 -0.34517 1 1 C 1S 0.00133 0.00221 0.00127 -0.00118 0.01118 2 2S -0.00301 -0.00196 -0.00366 0.00275 -0.02330 3 2PX 0.18641 0.14128 -0.02044 -0.01848 -0.13366 4 2PY 0.24711 -0.09506 0.16985 -0.15010 0.12012 5 2PZ 0.08017 -0.21021 0.02206 0.20254 -0.06336 6 3S 0.00677 -0.01667 -0.00515 0.00626 -0.04774 7 3PX 0.08527 0.06732 -0.01336 -0.00944 -0.06912 8 3PY 0.11168 -0.03825 0.08234 -0.07672 0.06173 9 3PZ 0.03473 -0.09881 0.00714 0.10404 -0.03137 10 4XX -0.00183 0.00609 -0.00604 0.00325 -0.00476 11 4YY 0.00019 0.00302 0.00497 -0.01181 0.00813 12 4ZZ 0.00054 -0.01246 0.00288 0.00790 0.00109 13 4XY -0.00696 -0.00076 -0.00292 0.00078 0.00227 14 4XZ -0.00627 0.00522 -0.00333 -0.00573 0.00301 15 4YZ -0.01068 0.00019 -0.00612 0.00891 -0.00397 16 2 C 1S -0.01529 -0.00728 -0.00426 0.00001 0.00274 17 2S 0.03554 0.01762 0.00538 0.00146 -0.00936 18 2PX 0.03431 -0.19554 0.09128 -0.02414 0.13769 19 2PY 0.21418 0.02870 -0.04412 0.04145 -0.11431 20 2PZ 0.05562 -0.09137 0.00088 -0.04233 0.03468 21 3S 0.02956 0.00989 0.03372 -0.00787 0.00781 22 3PX 0.02673 -0.09355 0.04091 -0.00762 0.05491 23 3PY 0.09277 0.01073 -0.01639 0.02102 -0.05348 24 3PZ 0.02166 -0.04722 0.00695 -0.03267 0.01944 25 4XX -0.00233 -0.00268 -0.00367 0.00405 -0.00730 26 4YY -0.00117 -0.00181 0.00132 -0.00176 0.00656 27 4ZZ -0.00245 0.00350 0.00258 -0.00260 0.00361 28 4XY -0.00427 -0.00513 -0.00218 0.00443 0.00226 29 4XZ 0.00059 0.00223 0.00033 -0.00867 0.00264 30 4YZ 0.00570 0.00123 -0.00151 0.00211 -0.00253 31 3 C 1S 0.01947 0.01033 0.00259 0.00103 -0.00839 32 2S -0.03567 -0.02638 -0.00300 -0.00163 0.01927 33 2PX -0.18548 -0.07609 0.06492 0.03095 -0.05270 34 2PY -0.06836 0.15553 -0.11934 0.14341 -0.02085 35 2PZ -0.04764 0.21669 0.01585 -0.20541 0.05263 36 3S -0.09524 -0.02218 -0.01302 -0.00415 0.01995 37 3PX -0.10364 -0.04050 0.04265 0.00330 -0.03080 38 3PY -0.02754 0.06157 -0.04935 0.06156 -0.00023 39 3PZ -0.01545 0.10095 0.00677 -0.09317 0.02714 40 4XX 0.00245 -0.00374 0.00539 -0.00264 -0.00298 41 4YY -0.00203 -0.00311 -0.00474 0.01130 -0.00135 42 4ZZ 0.00069 0.01267 -0.00219 -0.00798 0.00438 43 4XY 0.00160 -0.00096 0.00081 -0.00015 0.00479 44 4XZ 0.00559 -0.00089 0.00230 0.00561 -0.00457 45 4YZ 0.00222 -0.00165 0.00381 -0.00883 0.00507 46 4 C 1S -0.01119 -0.00276 0.00303 -0.01323 -0.00441 47 2S 0.01717 0.00194 -0.00252 0.02342 0.00607 48 2PX 0.09890 0.13948 -0.06274 0.02427 0.14229 49 2PY -0.16585 -0.04800 0.12961 -0.07311 0.13372 50 2PZ 0.03053 0.13867 0.05440 0.05782 -0.11441 51 3S 0.09343 0.03576 -0.04801 0.09645 0.07615 52 3PX 0.02084 0.05568 -0.03005 0.03052 0.06117 53 3PY -0.03444 -0.00032 0.04088 -0.01445 0.04402 54 3PZ 0.00014 0.06243 0.03505 0.00908 -0.04837 55 4XX -0.00395 -0.00462 0.00585 -0.00176 0.00999 56 4YY 0.00411 0.00710 -0.00223 0.00589 -0.01326 57 4ZZ 0.00137 -0.00105 -0.00521 -0.00372 -0.00248 58 4XY 0.00278 0.00111 0.00576 -0.00359 0.00447 59 4XZ 0.00070 -0.00258 0.00495 0.00846 -0.00540 60 4YZ -0.00589 -0.00104 0.00324 -0.00377 0.00771 61 5 C 1S -0.01021 -0.00744 0.00081 0.01289 -0.02339 62 2S 0.02520 0.01848 -0.00556 -0.02260 0.06337 63 2PX 0.00407 0.02687 0.02347 0.12421 -0.02559 64 2PY 0.00028 0.04365 0.15269 -0.01900 -0.23066 65 2PZ -0.02556 0.11409 0.18204 0.10311 0.13582 66 3S 0.00025 -0.00066 0.03404 -0.09095 0.00004 67 3PX 0.03950 0.03758 0.00480 0.06494 0.00757 68 3PY -0.00018 0.03427 0.06790 0.03842 -0.02383 69 3PZ -0.02492 0.05281 0.13028 0.04085 0.01347 70 4XX -0.00484 -0.00292 0.00414 0.01104 0.01431 71 4YY 0.00308 -0.00197 -0.00416 -0.00882 -0.02105 72 4ZZ 0.00168 0.00393 0.00083 -0.00093 -0.00448 73 4XY 0.00762 0.00559 0.00022 0.00442 0.00691 74 4XZ -0.00234 -0.00058 0.01329 0.00290 -0.00850 75 4YZ -0.00338 -0.00437 -0.00605 0.00016 0.01078 76 6 H 1S 0.02243 0.00138 0.02777 -0.06487 -0.17995 77 2S 0.01833 0.00034 0.02464 -0.05817 -0.22072 78 7 O 1S 0.02652 0.01955 -0.02134 0.02927 0.04540 79 2S -0.05512 -0.04115 0.04487 -0.06027 -0.09274 80 2PX 0.03725 0.06477 0.10615 -0.02266 -0.06093 81 2PY 0.09465 0.15271 0.08705 0.31517 0.32013 82 2PZ -0.08562 0.08085 0.43303 0.09472 -0.15755 83 3S -0.12926 -0.09349 0.09727 -0.12752 -0.20413 84 3PX 0.01896 0.03755 0.08013 -0.02124 -0.06017 85 3PY 0.05276 0.09569 0.06749 0.21064 0.21492 86 3PZ -0.04889 0.05921 0.29434 0.07302 -0.10081 87 4XX 0.00111 -0.00032 -0.00372 -0.00255 0.00468 88 4YY 0.00775 0.01223 0.00970 0.02124 0.01637 89 4ZZ 0.00388 -0.00258 -0.01578 -0.00518 0.00384 90 4XY 0.00148 0.00135 0.00104 -0.00245 -0.00059 91 4XZ -0.00041 -0.00507 -0.00865 -0.00284 -0.00171 92 4YZ -0.00630 0.00089 0.01840 -0.00136 -0.01142 93 8 H 1S 0.05951 0.04591 -0.04643 0.05595 0.11423 94 2S 0.04290 0.03508 -0.03395 0.03532 0.07993 95 9 H 1S 0.11376 0.07909 -0.06642 0.07723 -0.11617 96 2S 0.08966 0.06289 -0.05356 0.05705 -0.14085 97 10 H 1S -0.04335 0.01769 -0.07573 0.14362 -0.02806 98 2S -0.01978 0.02074 -0.06288 0.12445 -0.04193 99 11 H 1S -0.01752 0.14375 -0.01716 -0.12176 0.05493 100 2S -0.00856 0.11593 -0.00982 -0.10617 0.04715 101 12 H 1S -0.08683 -0.03039 0.02914 -0.03576 0.07641 102 2S -0.06747 -0.02357 0.01871 -0.02347 0.06722 103 13 H 1S -0.02757 0.02623 0.02246 0.01909 0.01038 104 2S -0.02566 0.01758 0.01408 0.00828 0.01012 105 14 H 1S -0.18910 0.03606 -0.06697 0.00575 0.02201 106 2S -0.15273 0.03439 -0.06107 0.00442 0.02515 107 15 H 1S 0.02809 -0.16085 0.02958 0.12180 -0.01560 108 2S 0.02166 -0.12732 0.02632 0.10221 -0.00824 109 16 H 1S 0.10993 0.00057 0.09390 -0.14859 0.08709 110 2S 0.08553 0.00145 0.07958 -0.12661 0.08662 21 22 23 24 25 O O O O V Eigenvalues -- -0.33552 -0.33271 -0.32304 -0.21008 0.04793 1 1 C 1S -0.01630 -0.01810 0.00026 0.00558 -0.00879 2 2S 0.03471 0.03875 -0.00068 -0.00983 0.01107 3 2PX 0.26337 0.13048 0.04887 -0.05199 0.05726 4 2PY 0.06357 -0.16888 0.11229 0.00513 -0.02915 5 2PZ 0.10000 -0.14437 -0.13741 0.00189 -0.01863 6 3S 0.06558 0.07370 0.00104 -0.05060 0.13582 7 3PX 0.13174 0.06077 0.02437 -0.05360 0.16413 8 3PY 0.02302 -0.08704 0.04611 0.01161 -0.07814 9 3PZ 0.04564 -0.07261 -0.05430 0.00633 -0.04780 10 4XX -0.00486 0.01079 -0.00504 0.00221 -0.00373 11 4YY -0.00051 -0.00417 0.01424 -0.00127 0.00204 12 4ZZ -0.00005 -0.01211 -0.00920 0.00014 0.00064 13 4XY -0.01445 0.00419 -0.00475 0.00298 -0.00109 14 4XZ -0.01070 0.01128 0.00834 0.00177 -0.00048 15 4YZ -0.00480 0.00082 -0.01102 0.00003 0.00087 16 2 C 1S -0.00317 -0.01156 0.00408 -0.02266 0.03592 17 2S 0.00637 0.03143 -0.00904 0.03877 -0.06830 18 2PX -0.25720 -0.08271 -0.08645 0.09960 -0.06202 19 2PY -0.05116 0.23536 -0.19222 0.05382 -0.03616 20 2PZ -0.09587 0.20283 0.23506 0.04897 -0.03573 21 3S 0.00825 0.02416 -0.01700 0.17078 -0.34159 22 3PX -0.10540 -0.03839 -0.03304 0.04288 0.08799 23 3PY -0.02717 0.10702 -0.08527 0.06254 -0.10105 24 3PZ -0.04586 0.09708 0.09972 0.02091 -0.01973 25 4XX 0.00271 0.01680 -0.00349 -0.00307 0.01080 26 4YY -0.00210 -0.00798 0.02277 0.00024 -0.00336 27 4ZZ -0.00069 -0.01642 -0.01797 -0.00229 -0.00205 28 4XY -0.01197 0.00243 -0.00016 0.00445 -0.00246 29 4XZ -0.00727 0.01201 0.00497 0.00174 0.00098 30 4YZ -0.00375 0.00031 -0.01623 0.00029 0.00091 31 3 C 1S 0.01384 -0.02194 0.00621 -0.00148 0.00634 32 2S -0.02752 0.04812 -0.01344 0.00748 0.00228 33 2PX 0.31002 0.00572 0.05939 -0.02819 -0.00162 34 2PY 0.02524 -0.22643 0.15965 -0.04402 -0.02134 35 2PZ 0.08837 -0.12219 -0.15900 -0.08638 -0.01701 36 3S -0.03477 0.09844 -0.02649 -0.00166 -0.16605 37 3PX 0.14538 -0.00027 0.02322 0.02177 -0.09634 38 3PY 0.01767 -0.11054 0.06788 -0.01782 0.03174 39 3PZ 0.04535 -0.06278 -0.05833 -0.01253 -0.00046 40 4XX 0.01247 0.01386 -0.00249 0.00677 -0.00889 41 4YY -0.00624 -0.00950 0.01890 -0.00117 0.00765 42 4ZZ -0.00364 -0.01204 -0.01461 -0.00671 0.00489 43 4XY -0.00844 0.00171 0.00240 0.00856 -0.01123 44 4XZ -0.00093 0.00389 -0.00017 0.01582 -0.02244 45 4YZ -0.00273 0.00216 -0.01323 -0.00369 0.00670 46 4 C 1S -0.02913 -0.01668 0.00138 0.00008 -0.00016 47 2S 0.06582 0.04025 -0.00134 0.00126 -0.00745 48 2PX -0.18721 -0.09545 -0.01481 0.09102 -0.09336 49 2PY 0.16796 0.09368 -0.07169 0.18112 -0.18150 50 2PZ 0.01794 -0.08476 0.02450 0.32956 -0.33599 51 3S 0.09822 0.05248 -0.02236 -0.01835 0.08928 52 3PX -0.05189 -0.02673 -0.01222 0.07270 -0.18774 53 3PY 0.06561 0.02743 -0.02640 0.13000 -0.22049 54 3PZ 0.01914 -0.03353 0.00271 0.25048 -0.51692 55 4XX 0.00164 0.00847 -0.00508 0.00518 0.00966 56 4YY -0.00471 -0.00967 0.00884 0.00487 0.00961 57 4ZZ -0.00336 -0.00306 -0.00072 -0.01051 -0.01733 58 4XY -0.00691 0.00190 -0.00440 0.00810 0.01256 59 4XZ -0.00262 0.00108 0.00557 0.01070 0.01277 60 4YZ 0.00534 0.00213 -0.00473 0.00144 0.00485 61 5 C 1S 0.01695 -0.00192 0.01395 0.00009 -0.00014 62 2S -0.03510 0.00842 -0.03269 -0.00000 0.00011 63 2PX 0.06662 0.00474 0.04226 0.07115 0.10174 64 2PY -0.05193 -0.04176 0.02329 0.14946 0.22122 65 2PZ -0.00926 0.03450 -0.02441 0.26826 0.39328 66 3S -0.06187 -0.00626 -0.03681 0.00416 -0.01450 67 3PX 0.00365 -0.00171 0.00298 0.04730 0.15589 68 3PY 0.00680 0.00935 0.00344 0.10229 0.28341 69 3PZ -0.02340 0.00670 0.00378 0.18412 0.53204 70 4XX 0.01337 0.01017 0.00034 -0.01052 0.00326 71 4YY -0.00917 -0.00801 0.00290 -0.00001 0.01498 72 4ZZ -0.00258 -0.00369 0.00007 0.01095 -0.01983 73 4XY -0.00868 0.00046 -0.00107 -0.01279 0.00855 74 4XZ -0.00624 0.00221 0.00154 -0.02147 0.00603 75 4YZ 0.00915 0.00391 -0.00159 0.00319 0.01029 76 6 H 1S -0.07157 -0.05110 0.01409 0.00076 -0.00089 77 2S -0.08873 -0.07461 0.03565 -0.00025 0.00426 78 7 O 1S 0.00037 0.00315 -0.00234 0.00015 -0.00176 79 2S 0.00138 -0.00567 0.00340 -0.00014 0.00360 80 2PX -0.12858 -0.02377 -0.00990 -0.07778 -0.04550 81 2PY 0.04776 0.10388 0.00279 -0.16541 -0.09355 82 2PZ -0.12226 0.04884 0.01894 -0.29721 -0.17754 83 3S 0.01475 -0.00666 0.01768 -0.00135 0.01194 84 3PX -0.08965 -0.01848 -0.00739 -0.06559 -0.05034 85 3PY 0.03569 0.07557 0.00351 -0.14042 -0.10918 86 3PZ -0.09068 0.03644 0.01191 -0.25244 -0.20888 87 4XX -0.00237 -0.00046 -0.00200 -0.00280 -0.00623 88 4YY 0.00018 0.00554 0.00027 -0.00968 0.00200 89 4ZZ 0.00285 -0.00304 -0.00142 0.01272 0.00308 90 4XY -0.00512 -0.00115 -0.00070 -0.00604 -0.00662 91 4XZ 0.00440 -0.00035 0.00079 -0.00423 -0.01215 92 4YZ -0.00548 0.00080 0.00025 -0.00615 0.00332 93 8 H 1S -0.00416 0.00853 -0.00873 0.00004 -0.00257 94 2S -0.01682 0.00045 -0.00657 0.00046 -0.02479 95 9 H 1S -0.08247 -0.08228 0.06408 0.00137 -0.00309 96 2S -0.09908 -0.10173 0.08219 -0.00071 0.03039 97 10 H 1S -0.02597 -0.09346 0.16449 -0.00026 0.00027 98 2S -0.02637 -0.11287 0.19102 0.00471 0.03916 99 11 H 1S -0.01700 -0.09148 -0.12098 -0.08650 0.06977 100 2S -0.00950 -0.10986 -0.13650 -0.12909 0.20649 101 12 H 1S 0.00732 -0.08306 0.20588 0.00026 -0.02132 102 2S 0.00106 -0.09141 0.22394 -0.01187 0.04832 103 13 H 1S 0.02359 -0.16689 -0.17283 -0.00779 -0.01083 104 2S 0.01704 -0.16883 -0.18195 -0.06182 0.05672 105 14 H 1S -0.17318 0.08083 -0.02681 0.02346 -0.00943 106 2S -0.17866 0.06908 -0.02663 0.03340 -0.02278 107 15 H 1S 0.03616 -0.12862 -0.10672 0.00218 -0.00215 108 2S 0.03015 -0.14162 -0.12206 -0.00888 0.07938 109 16 H 1S 0.02380 -0.05072 0.12945 -0.00515 0.00312 110 2S 0.01821 -0.06300 0.14963 -0.00655 0.02213 26 27 28 29 30 V V V V V Eigenvalues -- 0.06376 0.10221 0.12642 0.14084 0.15430 1 1 C 1S -0.01121 -0.08854 -0.02255 0.07690 0.07114 2 2S 0.01843 0.10375 0.03463 -0.09716 -0.06592 3 2PX 0.00270 -0.10682 -0.05272 0.05006 0.00696 4 2PY -0.00499 0.06695 -0.08441 -0.01594 -0.08512 5 2PZ 0.00327 0.01211 0.05722 0.13304 -0.18704 6 3S 0.13871 1.45681 0.30918 -1.20250 -1.26042 7 3PX -0.03070 -0.34855 -0.17051 0.17113 -0.11735 8 3PY -0.01616 0.26734 -0.16882 0.00464 -0.14498 9 3PZ 0.00380 0.07010 0.12930 0.37987 -0.46792 10 4XX -0.00219 -0.00353 -0.00384 0.00421 0.00296 11 4YY 0.00044 -0.00586 0.00069 0.00996 0.00691 12 4ZZ -0.00031 -0.01115 -0.00243 0.00335 0.00681 13 4XY -0.00224 -0.00777 -0.00401 -0.00041 -0.00710 14 4XZ -0.00144 -0.00256 0.00139 0.00297 -0.00927 15 4YZ -0.00038 0.00200 -0.00143 0.00060 0.00240 16 2 C 1S -0.00437 -0.05712 -0.03367 0.01707 -0.07616 17 2S 0.00214 0.06937 0.02745 -0.01570 0.06853 18 2PX -0.00836 0.01450 0.00844 -0.09848 -0.00721 19 2PY -0.03266 -0.10823 -0.12828 -0.05310 -0.10173 20 2PZ -0.00709 -0.06144 0.08377 0.06823 -0.17486 21 3S 0.09812 0.97415 0.63000 -0.30166 1.36916 22 3PX 0.00371 0.19750 0.06432 -0.41423 -0.15145 23 3PY -0.06978 -0.42684 -0.24308 -0.30243 -0.24342 24 3PZ -0.02901 -0.19803 0.23252 -0.01578 -0.40245 25 4XX 0.00376 -0.00118 0.00261 -0.00661 -0.00136 26 4YY -0.00298 -0.00118 -0.01337 0.00536 -0.00523 27 4ZZ -0.00213 -0.00993 0.00212 0.00513 -0.01307 28 4XY 0.00021 -0.00193 -0.00198 0.00372 0.00834 29 4XZ 0.00117 0.00079 0.00144 -0.00252 0.00845 30 4YZ -0.00054 0.00613 0.00211 0.00901 -0.00675 31 3 C 1S -0.02336 -0.06481 0.03300 -0.06039 0.00147 32 2S 0.04679 0.07682 -0.02737 0.05181 0.01840 33 2PX 0.06918 -0.01186 -0.01923 -0.08113 0.02857 34 2PY -0.03481 0.14450 -0.16279 0.04548 -0.01616 35 2PZ 0.01433 0.05335 0.13690 0.11549 -0.14088 36 3S 0.22094 1.07665 -0.59098 1.22818 -0.09267 37 3PX 0.07135 0.04373 0.09384 -0.46514 0.08311 38 3PY -0.04738 0.51450 -0.34443 0.16014 0.04829 39 3PZ 0.06412 0.23001 0.34635 0.25393 -0.38968 40 4XX -0.00619 -0.01085 -0.00273 0.00305 -0.00614 41 4YY 0.00213 0.00142 0.01042 -0.00036 0.00458 42 4ZZ 0.00004 -0.00546 0.00094 -0.01546 0.00383 43 4XY -0.00092 0.00024 0.00293 -0.01148 -0.00463 44 4XZ 0.00118 -0.00104 -0.00251 0.00383 0.00362 45 4YZ 0.00033 0.00695 -0.00020 -0.00259 0.00422 46 4 C 1S 0.00601 0.00457 -0.03147 -0.04897 -0.02455 47 2S -0.02134 -0.00179 0.05337 0.08068 0.04732 48 2PX 0.00537 0.02379 0.06342 -0.06142 0.01455 49 2PY -0.03947 -0.07124 -0.12427 -0.11400 -0.10100 50 2PZ 0.00340 -0.03835 0.03335 0.06408 0.01622 51 3S 0.07326 0.08612 0.30740 0.91363 0.47185 52 3PX 0.10964 0.19435 0.05337 0.09593 0.15250 53 3PY -0.00381 -0.23854 -0.27709 -0.39000 -0.27192 54 3PZ -0.05766 -0.09889 0.09190 0.08213 0.18663 55 4XX 0.01505 0.00302 0.00628 0.00499 0.00527 56 4YY -0.01015 0.00587 -0.00700 -0.00241 -0.00337 57 4ZZ -0.00613 -0.00344 -0.00419 -0.00662 -0.00030 58 4XY -0.00782 -0.00296 0.00204 -0.00078 -0.00515 59 4XZ -0.00020 0.00058 -0.00399 -0.00572 0.00248 60 4YZ 0.00802 0.00142 0.00291 0.00177 -0.00197 61 5 C 1S 0.01596 -0.02096 0.05013 -0.03945 -0.00576 62 2S -0.01674 0.04537 -0.06970 0.07678 0.02738 63 2PX 0.10239 0.02817 -0.02445 0.08293 0.04155 64 2PY -0.16009 0.06567 -0.14435 0.07233 -0.00812 65 2PZ 0.07532 -0.01897 0.08982 -0.03536 -0.03382 66 3S -0.39743 0.19096 -0.72304 0.43836 0.04180 67 3PX 0.26326 0.10402 -0.13887 0.22566 0.13785 68 3PY -0.31742 0.27568 -0.34958 0.34764 0.09347 69 3PZ 0.13026 -0.07932 0.25047 -0.20111 -0.09116 70 4XX -0.01278 -0.00638 0.00005 -0.01314 -0.00467 71 4YY 0.01102 0.00571 0.00588 0.00430 0.00583 72 4ZZ 0.00765 -0.00121 0.00157 0.00383 0.00393 73 4XY 0.00606 0.00679 -0.00030 0.01229 0.00757 74 4XZ 0.00314 -0.00095 0.00053 -0.00158 0.00007 75 4YZ -0.00310 -0.00128 -0.00115 -0.00195 -0.00418 76 6 H 1S 0.01458 0.01178 0.04693 0.00199 0.02358 77 2S 0.59195 -0.36652 0.98186 -0.60979 -0.09329 78 7 O 1S 0.08641 -0.00012 -0.03016 0.01451 0.00255 79 2S -0.10949 -0.01354 0.04410 -0.03026 -0.00836 80 2PX -0.12747 0.06207 0.02564 0.08762 0.06117 81 2PY -0.18752 -0.01553 0.08443 -0.07183 -0.01712 82 2PZ 0.13174 -0.01906 -0.05435 0.00876 -0.00452 83 3S -1.06975 0.05020 0.39786 -0.15090 -0.01442 84 3PX -0.20276 0.06297 0.03874 0.10823 0.08248 85 3PY -0.31685 -0.03483 0.19339 -0.11736 -0.02268 86 3PZ 0.22117 -0.02430 -0.12201 0.02252 -0.00873 87 4XX 0.04288 -0.00260 -0.00852 0.00710 0.00174 88 4YY 0.02736 -0.00467 -0.00784 -0.00082 -0.00221 89 4ZZ 0.03821 -0.00511 -0.01176 0.00193 -0.00069 90 4XY -0.00077 -0.00006 0.00401 -0.00356 -0.00000 91 4XZ 0.00019 -0.00040 -0.00408 0.00068 0.00005 92 4YZ 0.01052 0.00055 -0.00567 0.00514 0.00036 93 8 H 1S 0.14330 -0.01634 -0.02767 -0.01658 -0.01511 94 2S 1.29405 -0.14087 -0.43493 -0.01658 -0.12162 95 9 H 1S -0.05355 0.02534 -0.03948 -0.02531 -0.00796 96 2S -0.16210 -0.13090 -0.71325 -0.84841 -0.59250 97 10 H 1S 0.01029 -0.00167 0.05244 0.00765 0.00084 98 2S 0.00550 -0.75832 0.98791 -0.30314 -0.18771 99 11 H 1S -0.00457 0.00614 -0.00484 -0.06550 0.02822 100 2S -0.12276 -0.63422 -0.19773 -1.02629 0.59868 101 12 H 1S -0.00561 -0.00408 -0.05450 -0.01880 0.00389 102 2S -0.12023 -0.62338 -0.83982 -0.27231 -0.50200 103 13 H 1S -0.00531 -0.00848 0.02506 0.03365 -0.08179 104 2S -0.06982 -0.65106 0.10711 0.39442 -1.22617 105 14 H 1S -0.01300 -0.02715 -0.01078 0.01047 -0.03392 106 2S -0.10613 -0.64019 -0.34605 0.79201 -0.14401 107 15 H 1S 0.00420 -0.00882 -0.01358 -0.00871 0.05735 108 2S -0.05652 -0.72417 -0.36869 0.02126 1.18504 109 16 H 1S 0.00596 -0.00755 0.01700 0.02876 0.01222 110 2S -0.02059 -0.74782 0.24211 0.76119 0.39900 31 32 33 34 35 V V V V V Eigenvalues -- 0.16850 0.18166 0.18559 0.19660 0.19930 1 1 C 1S 0.01137 0.04845 0.05408 -0.01570 0.01477 2 2S -0.02099 -0.04915 -0.05427 0.01247 -0.01153 3 2PX 0.12145 0.08065 -0.04601 -0.00862 0.07263 4 2PY 0.28234 0.05554 -0.05616 0.06017 0.12280 5 2PZ -0.02928 0.19237 -0.07261 -0.14250 -0.18850 6 3S -0.12206 -0.79680 -0.98339 0.26008 -0.25551 7 3PX 0.41171 0.17318 -0.40062 0.08336 0.21634 8 3PY 0.90333 0.39770 -0.20280 0.29708 0.55902 9 3PZ -0.01069 0.64520 -0.34254 -0.75526 -0.74914 10 4XX 0.00783 0.01016 0.00057 -0.00853 0.00341 11 4YY -0.00499 0.00898 0.00321 -0.00233 -0.00894 12 4ZZ -0.00019 -0.00665 0.00693 0.00549 0.01015 13 4XY 0.00696 -0.00383 -0.01137 -0.00822 -0.00351 14 4XZ 0.00139 0.01240 -0.00467 0.01750 -0.00126 15 4YZ 0.01013 0.00248 -0.00574 -0.00454 0.00950 16 2 C 1S 0.00347 -0.08752 -0.00688 0.01945 -0.02890 17 2S 0.00594 0.09915 0.01278 -0.02042 0.02899 18 2PX 0.01980 0.01432 -0.10968 -0.04628 -0.01085 19 2PY 0.09222 -0.10897 0.01482 -0.12295 -0.07695 20 2PZ -0.06362 0.07765 0.03744 0.30403 0.05209 21 3S -0.08292 1.49942 0.08531 -0.37465 0.53547 22 3PX -0.01766 0.05629 -0.54204 -0.24772 0.01294 23 3PY -0.04193 -0.51592 0.11318 -0.49701 -0.29038 24 3PZ -0.27177 0.15925 0.14641 1.27420 0.22251 25 4XX -0.01086 -0.00726 -0.00182 -0.00002 -0.00889 26 4YY 0.01790 -0.00384 -0.00451 0.00093 -0.00653 27 4ZZ -0.00286 -0.00562 0.00587 0.00188 0.00939 28 4XY -0.01011 -0.00272 0.01062 0.00219 -0.01587 29 4XZ 0.00144 -0.01526 0.00599 -0.00277 0.02009 30 4YZ 0.00249 0.00754 0.00309 -0.00171 0.00116 31 3 C 1S -0.00058 0.04382 -0.09534 0.00266 0.01465 32 2S -0.01561 -0.06220 0.12075 -0.01929 -0.02004 33 2PX -0.00062 0.07503 -0.01794 0.02605 -0.03008 34 2PY 0.07460 0.05200 0.07370 0.10013 -0.11282 35 2PZ 0.01053 -0.05180 0.07176 -0.18935 0.20945 36 3S 0.22721 -0.56950 1.53182 0.08822 -0.23957 37 3PX -0.15460 0.16221 0.05080 0.29530 -0.14190 38 3PY 0.27312 0.26100 0.02621 0.37490 -0.31239 39 3PZ 0.00555 -0.15567 0.20715 -0.86186 0.72365 40 4XX 0.01050 0.01533 -0.00163 0.00667 0.00210 41 4YY -0.00526 -0.00353 -0.01565 0.00217 0.01530 42 4ZZ -0.00461 -0.00235 -0.00475 -0.00889 -0.01425 43 4XY -0.00486 0.00817 0.01194 0.00707 0.00617 44 4XZ 0.00527 -0.00562 -0.00893 -0.00950 -0.00307 45 4YZ 0.00468 0.01202 0.00084 -0.00360 -0.00793 46 4 C 1S -0.05104 0.01649 0.03659 -0.02453 0.03699 47 2S 0.08951 -0.03519 -0.01821 0.01332 -0.03524 48 2PX 0.01518 -0.04996 0.07186 0.02115 -0.06423 49 2PY -0.05147 0.10516 0.10410 -0.04274 0.04771 50 2PZ 0.01070 -0.10018 -0.11210 0.07496 -0.03405 51 3S 0.71529 -0.22082 -0.70571 0.43577 -0.75356 52 3PX -0.03414 0.00044 0.36238 0.26860 -0.28155 53 3PY -0.11610 0.37247 0.44964 -0.29378 0.09933 54 3PZ 0.00789 -0.24470 -0.46600 0.26842 -0.12555 55 4XX -0.00037 -0.01263 0.00652 -0.01157 0.00309 56 4YY -0.00078 0.01215 0.01087 -0.00095 0.00806 57 4ZZ -0.00534 0.00276 -0.00392 0.00164 0.00064 58 4XY -0.00560 -0.00408 -0.01171 -0.00791 0.01109 59 4XZ -0.00037 0.00593 -0.00158 0.01423 -0.01155 60 4YZ 0.00343 -0.00578 -0.00432 -0.00207 -0.00201 61 5 C 1S 0.06329 0.02977 0.06650 0.01011 -0.03983 62 2S -0.08873 -0.05973 -0.08262 -0.05421 0.06601 63 2PX -0.01018 -0.05915 -0.09558 0.08245 -0.06495 64 2PY -0.11965 0.06378 -0.07756 0.04006 0.06106 65 2PZ 0.06466 -0.01678 0.09708 -0.02008 -0.03034 66 3S -0.94106 -0.42937 -1.27273 -0.01883 0.67258 67 3PX 0.08564 -0.05670 0.06776 0.02485 -0.34133 68 3PY -0.31585 0.08429 -0.26367 0.15098 0.13623 69 3PZ 0.18894 0.00672 0.18830 -0.18231 0.07778 70 4XX 0.00571 0.01562 0.01342 -0.00293 -0.00017 71 4YY 0.00650 -0.00373 0.00546 -0.00490 -0.00348 72 4ZZ 0.00163 -0.00902 -0.00555 0.00304 -0.00630 73 4XY 0.00100 -0.01183 -0.00983 0.00400 -0.00682 74 4XZ -0.00204 0.00249 0.00151 -0.00169 0.00226 75 4YZ -0.00300 0.00544 -0.00063 -0.00359 0.00693 76 6 H 1S 0.06324 -0.01334 0.05485 -0.00008 -0.05393 77 2S 1.02567 0.01040 0.99439 -0.13460 -0.56617 78 7 O 1S -0.02115 -0.00978 -0.02522 0.00087 0.00516 79 2S 0.04964 0.02247 0.04416 -0.00619 -0.02225 80 2PX -0.01282 -0.11833 -0.06319 0.01480 -0.04620 81 2PY 0.05135 0.02508 0.09729 -0.01853 -0.01332 82 2PZ -0.02512 0.01286 -0.04624 0.00261 0.02392 83 3S 0.20770 0.08240 0.29581 0.01872 -0.01342 84 3PX -0.00718 -0.19120 -0.10189 0.01053 -0.10083 85 3PY 0.11795 0.01069 0.14590 -0.01709 -0.03110 86 3PZ -0.07163 0.03423 -0.06987 0.02531 0.03155 87 4XX -0.00310 -0.00779 -0.01346 -0.00165 0.00025 88 4YY 0.00101 0.00202 -0.00160 -0.00036 -0.00416 89 4ZZ -0.00207 -0.00068 -0.00712 0.00037 -0.00432 90 4XY 0.00384 0.00019 0.00829 -0.00273 -0.00292 91 4XZ -0.00183 0.00203 -0.00478 -0.00062 0.00286 92 4YZ -0.00439 -0.00169 -0.00770 0.00066 0.00249 93 8 H 1S -0.01845 0.02066 0.01006 -0.01080 0.02272 94 2S -0.25494 0.19845 -0.21474 -0.01191 0.26742 95 9 H 1S -0.03333 0.07331 0.07016 0.01366 0.02277 96 2S -0.55565 0.76812 0.96261 -0.53524 0.53287 97 10 H 1S -0.04000 -0.05355 -0.05803 0.00338 0.09113 98 2S -0.38057 -0.17248 -0.71127 -0.73272 0.98760 99 11 H 1S -0.01176 0.02444 -0.00387 0.00170 -0.08351 100 2S -0.14157 0.50880 -0.83704 0.82901 -0.85945 101 12 H 1S 0.06036 -0.05818 -0.01662 -0.01144 -0.03498 102 2S 0.42021 -1.21395 -0.03563 -0.95386 -0.64310 103 13 H 1S -0.02777 0.01296 0.01809 0.03874 0.00582 104 2S -0.30847 -0.35373 0.31887 1.47960 0.02496 105 14 H 1S 0.06566 0.06914 -0.07196 -0.00688 0.01367 106 2S 1.13797 1.17222 -0.34172 -0.24791 0.25741 107 15 H 1S 0.00804 -0.06844 0.03917 -0.00012 0.07696 108 2S 0.16314 -0.54417 0.67359 0.57830 1.04332 109 16 H 1S -0.07255 0.02133 0.03894 -0.00151 -0.08193 110 2S -1.10748 0.36435 0.44752 -0.68133 -0.95319 36 37 38 39 40 V V V V V Eigenvalues -- 0.24328 0.25552 0.26158 0.32302 0.40916 1 1 C 1S -0.03537 0.03138 -0.04123 0.01017 0.01508 2 2S 0.04827 -0.00877 0.00171 -0.05806 0.00265 3 2PX 0.25078 0.05943 0.12539 -0.16929 0.08998 4 2PY -0.02106 -0.02890 -0.20667 -0.07540 -0.09418 5 2PZ 0.03091 -0.01207 -0.09533 -0.08512 0.03417 6 3S 0.53981 -0.64594 1.07256 0.28012 -0.18856 7 3PX 1.08433 -0.36270 1.11839 -0.25064 -0.28413 8 3PY -0.20715 -0.34280 -0.83807 0.04246 0.08691 9 3PZ 0.04488 -0.25319 -0.25771 -0.08316 -0.12409 10 4XX -0.02357 0.02052 -0.01306 0.02549 0.01396 11 4YY 0.00961 -0.01549 -0.00126 -0.00919 0.00150 12 4ZZ 0.01160 0.00186 0.00719 -0.01247 -0.00525 13 4XY 0.00752 0.00274 0.02370 0.00372 -0.01047 14 4XZ -0.00078 0.00262 0.00853 0.01591 0.00413 15 4YZ 0.00114 -0.01461 -0.00001 0.01018 0.00059 16 2 C 1S 0.05537 -0.08317 0.03969 -0.02069 -0.00755 17 2S -0.04803 0.04809 -0.02953 0.03703 -0.01458 18 2PX 0.17850 0.11786 0.30109 -0.10762 -0.13864 19 2PY -0.14842 0.24333 -0.06944 0.02866 0.00675 20 2PZ -0.01029 0.14251 0.01784 0.04145 -0.02302 21 3S -1.05561 1.78090 -0.81874 0.27026 0.58824 22 3PX 0.62572 0.88756 1.51302 0.19093 0.15704 23 3PY -0.62329 1.29555 -0.54446 -0.18945 -0.10875 24 3PZ -0.14623 0.80922 -0.00233 -0.06832 0.41919 25 4XX 0.02303 0.00016 0.00704 -0.01262 0.02058 26 4YY -0.00595 -0.01232 0.00709 0.00960 0.00021 27 4ZZ -0.00698 -0.00063 -0.00584 0.00520 -0.00858 28 4XY -0.00575 -0.01530 -0.01063 -0.00049 -0.01280 29 4XZ 0.00365 -0.01027 -0.00261 -0.00537 0.00356 30 4YZ 0.00207 -0.01853 0.00726 0.00543 0.00672 31 3 C 1S -0.06167 0.05830 0.02990 0.07265 0.00748 32 2S 0.11479 -0.02990 -0.03150 0.01300 0.03874 33 2PX 0.20209 0.24685 -0.13743 -0.06662 -0.07323 34 2PY -0.10789 0.19144 0.15155 0.04345 0.20280 35 2PZ -0.04066 0.18027 0.05916 -0.01417 -0.10416 36 3S 0.78258 -1.29640 -0.53970 -2.14571 -0.98345 37 3PX 0.18929 1.33952 -0.71600 -1.60622 -0.34273 38 3PY -0.30903 0.89963 0.97664 0.45359 1.14258 39 3PZ -0.01437 0.89423 0.35802 0.31844 -0.38436 40 4XX -0.02576 -0.00417 0.00641 0.02476 -0.02193 41 4YY 0.01310 0.00853 0.00858 0.00411 0.02742 42 4ZZ 0.00704 0.00229 -0.00766 -0.01224 -0.00765 43 4XY 0.00815 0.01493 -0.00359 -0.02011 -0.00894 44 4XZ 0.00179 0.01066 0.00230 0.00777 0.00589 45 4YZ 0.00209 0.01385 0.01858 0.00596 -0.01994 46 4 C 1S 0.07737 0.00367 -0.04923 -0.07394 0.06953 47 2S -0.16263 -0.05898 0.02506 0.02812 -0.08220 48 2PX 0.15511 0.03620 -0.02310 -0.20773 -0.15401 49 2PY 0.02651 -0.09964 0.09958 0.25864 -0.07396 50 2PZ 0.02705 -0.03981 0.07226 -0.06797 0.09787 51 3S -0.70094 0.04341 1.18100 2.38376 -2.85591 52 3PX 0.45376 0.16015 -0.49867 -1.12460 -3.13296 53 3PY 0.39760 -0.43823 0.18370 1.83618 -0.85256 54 3PZ -0.20009 -0.29241 -0.02298 -0.76460 1.28454 55 4XX 0.03612 -0.01064 -0.01524 0.00855 0.00157 56 4YY -0.02264 0.00690 0.01062 -0.01843 -0.01609 57 4ZZ -0.00737 -0.00841 -0.00094 -0.00287 0.00361 58 4XY -0.00957 -0.01062 0.01171 0.00420 0.02199 59 4XZ 0.00156 -0.00317 0.00469 -0.00190 -0.00650 60 4YZ 0.01437 0.02199 -0.00175 0.01571 0.01067 61 5 C 1S -0.04804 -0.01415 0.05151 -0.00014 -0.09568 62 2S 0.08175 -0.01644 -0.08700 -0.04048 0.12138 63 2PX 0.16274 0.13563 -0.15000 0.17173 0.03811 64 2PY -0.16344 -0.02428 0.06567 -0.10907 -0.30293 65 2PZ 0.02393 -0.03509 -0.04988 -0.00106 0.16339 66 3S 0.21820 0.25619 -0.62423 -0.46906 3.57252 67 3PX 0.77993 0.30752 -0.20843 2.05528 -1.85533 68 3PY -0.43273 0.10315 0.09705 -0.87869 -1.78143 69 3PZ -0.05443 0.06769 -0.02988 -0.04836 1.48672 70 4XX -0.02658 -0.01077 0.01375 0.01568 -0.00869 71 4YY 0.00345 0.00817 -0.00738 -0.02135 0.00043 72 4ZZ 0.01598 -0.00410 -0.00242 0.00814 0.00696 73 4XY 0.01383 0.01157 -0.01701 0.01086 -0.00769 74 4XZ -0.00036 -0.00393 -0.00633 -0.00837 0.00973 75 4YZ -0.00480 0.00607 0.00082 0.02122 0.01007 76 6 H 1S 0.00502 -0.01547 0.02269 -0.08997 -0.00941 77 2S 0.28192 -0.13614 0.15658 0.80669 1.06084 78 7 O 1S 0.03712 0.01666 -0.02883 0.04377 0.02278 79 2S -0.08372 -0.03650 0.08679 0.01307 -0.01834 80 2PX 0.27442 0.10041 -0.18207 0.16504 0.06925 81 2PY 0.00268 -0.02345 0.03078 -0.03714 0.00228 82 2PZ -0.06332 -0.00827 0.05383 -0.01686 -0.01788 83 3S -0.43376 -0.18342 0.22532 -1.12182 -0.24919 84 3PX 0.53073 0.18252 -0.31625 0.64759 0.33013 85 3PY -0.06251 -0.07617 0.05787 -0.22674 0.16577 86 3PZ -0.08367 -0.04819 0.06408 -0.04523 -0.17983 87 4XX 0.00746 0.00548 -0.00331 0.00788 0.04661 88 4YY -0.00118 0.00290 0.00667 0.04144 -0.00690 89 4ZZ 0.00433 -0.00025 0.00437 0.04426 0.00742 90 4XY 0.00899 0.00196 -0.00064 0.00450 -0.00467 91 4XZ -0.00622 0.00252 0.00702 0.01140 -0.00747 92 4YZ -0.00201 0.00159 -0.00221 0.00311 0.01404 93 8 H 1S -0.01801 -0.01596 0.00792 -0.08436 -0.00012 94 2S -0.56037 -0.14410 0.25266 -0.49291 0.11376 95 9 H 1S -0.04870 -0.02100 0.00558 -0.08871 -0.05118 96 2S 0.65798 -0.29974 -0.12100 1.19669 -0.09604 97 10 H 1S 0.03439 -0.02210 -0.06131 -0.02459 0.05296 98 2S 0.00244 -0.11791 -0.54344 0.33963 -1.03487 99 11 H 1S -0.00285 -0.02806 -0.03616 -0.07569 -0.07512 100 2S -0.07928 -0.26408 -0.51537 -0.09351 0.18237 101 12 H 1S -0.05003 0.03670 -0.01803 0.00289 -0.05990 102 2S -0.26861 0.34964 -0.20345 -0.19980 -0.32721 103 13 H 1S -0.03460 0.02486 -0.02310 0.02020 0.00277 104 2S -0.08539 0.19382 -0.22297 -0.08721 0.18384 105 14 H 1S 0.01848 0.01309 0.06143 0.06234 -0.01606 106 2S 0.52671 -0.05929 -0.29636 -0.42300 -0.03957 107 15 H 1S 0.04682 -0.00537 0.03172 -0.06192 -0.02834 108 2S 0.13988 0.36432 0.47591 0.01501 0.06406 109 16 H 1S 0.04472 -0.01088 0.03142 -0.07633 -0.01348 110 2S 0.07019 0.34763 0.45756 -0.07552 0.09839 41 42 43 44 45 V V V V V Eigenvalues -- 0.51996 0.52910 0.53426 0.54738 0.56008 1 1 C 1S 0.00046 -0.00347 -0.00244 -0.00236 -0.00046 2 2S 0.13047 0.00255 0.01362 0.03531 0.00796 3 2PX 0.44968 -0.13892 0.20314 0.04324 0.14469 4 2PY -0.12292 0.23645 -0.01725 0.24574 0.34165 5 2PZ 0.05369 0.10056 0.01737 0.31476 -0.44270 6 3S -0.16335 -0.29099 0.16791 -0.37861 -0.05331 7 3PX -0.80556 0.16743 -0.26581 -0.08096 -0.24272 8 3PY 0.22287 -0.40922 0.09340 -0.55066 -0.69503 9 3PZ -0.11224 -0.22303 0.03503 -0.63120 0.84923 10 4XX 0.02744 -0.04994 -0.00534 -0.04428 -0.01598 11 4YY 0.00202 0.01234 0.00944 -0.01768 0.06922 12 4ZZ -0.00083 0.02266 -0.00237 0.05201 -0.05452 13 4XY -0.03712 0.00893 -0.04271 -0.00529 -0.00454 14 4XZ -0.00890 0.00477 -0.03000 -0.04404 0.01841 15 4YZ -0.00527 -0.02662 -0.00521 -0.02096 -0.05933 16 2 C 1S 0.01279 -0.00661 0.01887 -0.01348 -0.00318 17 2S -0.08360 -0.00807 -0.07115 -0.02742 -0.00702 18 2PX -0.25057 0.29172 -0.08687 0.09225 0.01258 19 2PY 0.00218 -0.01057 0.28777 -0.32917 0.00867 20 2PZ -0.06059 -0.05726 0.16075 -0.04077 -0.24128 21 3S 0.58567 0.02174 0.65295 0.16988 0.02224 22 3PX 0.24490 -0.40848 0.22325 -0.08535 0.01177 23 3PY 0.12159 0.22860 -0.53566 0.82635 0.09353 24 3PZ 0.18153 0.37622 -0.33517 0.24090 0.24350 25 4XX 0.07817 -0.02610 0.06660 -0.02282 0.00580 26 4YY -0.03032 -0.03039 0.00550 0.02068 -0.04763 27 4ZZ -0.02458 0.04747 -0.04097 -0.01237 0.03714 28 4XY -0.04110 0.02103 0.03247 0.01293 0.00640 29 4XZ 0.00594 0.00137 0.05070 0.00962 -0.03422 30 4YZ 0.00604 0.01245 0.05404 -0.03252 0.03450 31 3 C 1S -0.00619 0.00750 0.00707 0.01920 0.00751 32 2S 0.08628 0.02742 0.02547 -0.09467 -0.05685 33 2PX -0.03497 -0.04858 -0.50418 -0.47120 -0.18816 34 2PY 0.09134 0.12892 -0.33964 0.29853 0.09009 35 2PZ -0.09608 -0.21681 -0.23374 0.18241 0.09390 36 3S -0.87701 -0.34695 -0.08662 -0.61524 -0.04653 37 3PX -0.09203 0.19977 0.37361 0.55600 0.16300 38 3PY -0.09899 -0.14028 0.74350 -0.39977 -0.25171 39 3PZ 0.19108 0.30262 0.50019 -0.31767 -0.03244 40 4XX -0.07953 -0.00778 0.00746 -0.02356 0.00758 41 4YY 0.04076 0.04909 0.00782 -0.02639 -0.00427 42 4ZZ 0.01589 -0.03393 0.00114 0.03600 -0.00908 43 4XY 0.00131 0.01825 0.02078 -0.01076 0.00773 44 4XZ -0.00614 0.01558 0.00850 -0.01985 -0.02870 45 4YZ -0.03182 -0.01671 0.03999 -0.00673 -0.01262 46 4 C 1S -0.01802 -0.00254 -0.02685 -0.03658 -0.02018 47 2S 0.01861 0.20293 -0.26557 0.02348 -0.01916 48 2PX 0.45836 0.02903 -0.03048 -0.06861 -0.05692 49 2PY 0.15577 -0.13801 -0.02559 0.00192 0.03282 50 2PZ 0.02490 -0.42995 0.02530 -0.08976 0.16560 51 3S 1.33431 -0.10760 0.53379 -0.18686 0.05409 52 3PX -0.38069 -0.38272 -0.06404 -0.28339 0.24031 53 3PY 0.27176 0.13483 -0.03531 0.31417 0.18518 54 3PZ -0.18506 0.22103 -0.27605 0.20023 -0.24800 55 4XX 0.01012 -0.00505 -0.06213 -0.07821 -0.02508 56 4YY -0.01210 0.00893 -0.02742 0.00234 0.00689 57 4ZZ -0.00571 0.02566 0.00615 0.02946 0.00108 58 4XY 0.04098 0.00735 0.01306 0.03836 0.01593 59 4XZ -0.00216 -0.04267 0.02270 0.01955 0.01360 60 4YZ -0.00467 -0.01743 0.02940 0.00520 0.00640 61 5 C 1S 0.04358 0.00864 -0.00072 -0.00699 -0.00611 62 2S -0.02132 0.11395 -0.25520 -0.18414 -0.07082 63 2PX -0.35234 -0.30153 0.09593 0.20361 0.21178 64 2PY 0.11805 -0.29007 -0.11183 0.06218 0.07459 65 2PZ 0.17103 -0.30764 -0.38208 0.21930 0.11790 66 3S -0.44791 0.10769 0.23371 0.60223 -0.14793 67 3PX 1.24742 0.64539 0.10372 0.17744 -0.10563 68 3PY 0.20881 0.24145 0.13757 -0.37238 -0.04464 69 3PZ -0.62636 0.34469 0.44247 -0.26685 -0.19683 70 4XX 0.03587 0.03666 -0.00543 0.03535 -0.00801 71 4YY -0.01051 0.02449 -0.02269 -0.05853 -0.02810 72 4ZZ 0.00771 -0.02602 -0.01187 0.00038 0.01136 73 4XY 0.01103 0.02308 -0.00349 0.01322 -0.00150 74 4XZ -0.03572 -0.00776 -0.00607 -0.00186 0.00172 75 4YZ -0.02158 0.00709 0.03705 0.03599 0.01554 76 6 H 1S -0.00090 -0.00465 -0.14601 -0.25738 -0.11248 77 2S -0.18223 0.05334 0.04161 0.21579 0.03683 78 7 O 1S -0.01411 -0.00209 0.00714 0.01252 0.00482 79 2S 0.16601 0.08522 -0.04078 -0.00131 -0.04603 80 2PX -0.09310 -0.03738 0.01215 0.03209 0.04207 81 2PY -0.01183 -0.05486 0.00532 -0.02593 -0.00000 82 2PZ 0.05927 -0.02457 -0.01646 0.01472 0.02049 83 3S -0.47138 -0.30417 -0.05436 -0.32102 0.06939 84 3PX 0.01803 0.06496 0.08463 0.27125 0.03902 85 3PY -0.09672 -0.07297 -0.05107 -0.02778 0.00801 86 3PZ 0.06825 -0.04897 -0.06937 0.00238 0.00572 87 4XX -0.02375 0.00829 -0.00590 -0.01405 -0.00255 88 4YY 0.05860 0.02332 -0.00585 0.02074 -0.00643 89 4ZZ 0.05477 0.02870 -0.00587 0.02073 -0.01186 90 4XY 0.00918 0.00623 0.00509 -0.02314 -0.01491 91 4XZ 0.01644 0.02481 0.02273 0.00752 -0.00197 92 4YZ -0.00112 -0.00358 -0.00310 0.01384 0.00511 93 8 H 1S -0.09686 -0.07333 -0.02666 -0.13737 -0.02791 94 2S -0.08740 -0.03812 -0.02371 -0.04132 0.00609 95 9 H 1S -0.09698 0.01595 -0.06995 0.01912 0.00601 96 2S 0.05990 0.07795 -0.04773 0.12032 0.08451 97 10 H 1S 0.25746 0.19768 -0.11382 0.00323 0.08227 98 2S 0.10954 0.02517 -0.06930 0.11678 0.12849 99 11 H 1S 0.01910 -0.19215 -0.02626 0.20513 -0.00139 100 2S 0.03206 0.08151 -0.15051 0.11210 -0.04058 101 12 H 1S -0.13228 -0.12537 -0.15346 0.16963 -0.25703 102 2S 0.05494 0.02358 -0.02023 0.04112 0.11567 103 13 H 1S -0.02503 0.22734 -0.20266 -0.12962 0.24456 104 2S 0.08550 0.13354 -0.06845 0.07714 -0.11871 105 14 H 1S -0.12931 -0.05724 -0.23042 -0.16652 -0.04895 106 2S -0.01353 -0.01919 0.09895 -0.01079 0.00761 107 15 H 1S -0.04369 0.04567 0.05330 0.28370 -0.32872 108 2S -0.03128 0.07808 -0.08418 0.12338 -0.08939 109 16 H 1S -0.04886 0.16900 0.04458 0.03572 0.40508 110 2S -0.05602 0.03626 -0.06986 0.09402 0.13875 46 47 48 49 50 V V V V V Eigenvalues -- 0.60172 0.61488 0.65351 0.66430 0.68841 1 1 C 1S -0.00918 0.01132 -0.00679 -0.02141 0.03254 2 2S 0.09094 -0.10620 0.06135 0.12775 -0.15876 3 2PX 0.27954 -0.25299 0.10910 0.29152 -0.49075 4 2PY -0.15663 0.18094 -0.08999 -0.39969 -0.10753 5 2PZ -0.07428 0.13597 -0.30878 -0.00503 -0.00047 6 3S -0.08571 0.15769 -0.18783 -0.13921 0.34880 7 3PX -0.39026 0.41051 -0.23046 -0.35311 1.25084 8 3PY 0.16618 -0.36102 0.26871 0.93368 0.30491 9 3PZ 0.10269 -0.29443 0.76427 0.02702 -0.02181 10 4XX 0.01545 -0.00714 0.00365 -0.01040 0.03225 11 4YY -0.00064 -0.01025 0.02958 -0.00062 0.00016 12 4ZZ -0.00789 0.00955 -0.03024 0.01199 -0.01678 13 4XY 0.01517 -0.01758 0.03265 0.00863 -0.01405 14 4XZ 0.01258 -0.00862 0.00770 0.01691 0.02239 15 4YZ 0.00647 -0.01138 0.00938 0.02443 0.04300 16 2 C 1S 0.02639 -0.02293 0.00848 0.01814 -0.00699 17 2S -0.20900 0.07275 0.05072 -0.01636 0.07823 18 2PX -0.22487 -0.06309 0.25394 0.39650 -0.50058 19 2PY -0.39416 0.11675 0.07081 0.23527 0.12577 20 2PZ -0.24454 -0.02496 0.29467 0.01887 -0.25363 21 3S 0.07095 0.05751 -0.20749 -0.14656 -0.58372 22 3PX 0.23875 0.32076 -0.63153 -0.88788 0.76362 23 3PY 0.69254 -0.09012 -0.23016 -0.69100 -0.57129 24 3PZ 0.37956 0.14600 -0.66005 -0.14325 0.35178 25 4XX -0.00239 -0.02638 0.02060 0.01159 -0.04191 26 4YY -0.00774 -0.00319 0.03184 -0.01455 -0.00990 27 4ZZ -0.00998 0.02142 -0.03410 0.00939 0.04082 28 4XY -0.03745 0.02785 -0.00541 -0.05000 0.03092 29 4XZ -0.02591 0.01477 -0.01061 -0.00321 0.01768 30 4YZ -0.02182 0.00761 -0.01602 0.03053 0.02248 31 3 C 1S -0.01997 0.01037 -0.01237 0.00962 -0.04579 32 2S -0.00621 -0.00971 -0.01200 -0.18352 0.03182 33 2PX -0.10307 -0.02863 0.13252 -0.13622 -0.06243 34 2PY 0.15286 0.02319 -0.07747 0.21477 -0.00354 35 2PZ 0.13473 -0.12456 0.21803 0.04900 0.02005 36 3S -0.08085 -0.16916 0.16555 1.07302 0.16059 37 3PX 0.12118 0.19787 -0.36006 -0.00209 0.21253 38 3PY -0.46304 0.21146 0.11909 -0.79501 -0.04427 39 3PZ -0.29775 0.31924 -0.65805 -0.29684 -0.03361 40 4XX -0.02809 0.00270 -0.02990 0.02705 -0.02426 41 4YY -0.01672 0.04312 -0.00860 0.01882 -0.00994 42 4ZZ 0.01477 -0.03341 0.03089 -0.04002 0.00025 43 4XY -0.05618 -0.02243 0.02556 0.02189 0.04307 44 4XZ -0.04833 0.04017 0.02851 0.00760 -0.02118 45 4YZ -0.03791 -0.01636 0.03218 0.00186 -0.03551 46 4 C 1S -0.01672 0.00453 0.05078 -0.04450 -0.00291 47 2S -0.19450 -0.25425 -0.19200 0.06799 -0.36600 48 2PX -0.21557 -0.29015 -0.05564 -0.17728 0.41989 49 2PY -0.14166 -0.03344 -0.41246 -0.12263 -0.29188 50 2PZ -0.08950 0.12803 -0.16686 -0.54468 -0.25132 51 3S 0.11340 -0.04884 -0.29251 -0.07524 0.44329 52 3PX 0.51521 -0.02393 -0.86053 0.81103 0.05357 53 3PY 0.22400 -0.18191 0.49532 0.23473 0.29867 54 3PZ 0.09110 0.03214 0.58745 0.70158 0.37153 55 4XX -0.02603 -0.00199 -0.00961 -0.04239 -0.04431 56 4YY -0.04941 -0.02912 0.01218 -0.01827 -0.02737 57 4ZZ 0.02906 -0.01102 0.00366 0.01425 -0.00684 58 4XY -0.00183 0.03952 0.02125 -0.01232 -0.00159 59 4XZ 0.01309 -0.01237 -0.03358 0.02590 0.03633 60 4YZ 0.00955 0.03696 -0.05264 0.02855 0.02557 61 5 C 1S 0.00104 -0.00860 -0.04398 0.02304 0.01163 62 2S -0.35686 -0.50081 -0.36194 0.03467 -0.32089 63 2PX -0.17201 -0.43257 -0.47268 0.37717 0.19521 64 2PY -0.03828 0.44020 0.03778 0.26571 0.03809 65 2PZ -0.51741 0.20938 0.23452 0.20313 0.06421 66 3S 0.16424 1.02509 1.72683 -0.64287 0.26081 67 3PX 0.18584 0.41561 0.59578 -0.52435 -0.22810 68 3PY -0.03287 -0.95619 -0.61061 -0.25108 0.29418 69 3PZ 0.56972 0.03016 -0.11728 -0.53639 -0.44837 70 4XX -0.02442 -0.03348 0.00797 0.02491 -0.00454 71 4YY -0.00852 -0.00913 -0.06812 0.01411 -0.04364 72 4ZZ -0.02119 -0.02053 -0.01888 -0.00610 -0.00502 73 4XY -0.01819 -0.05577 -0.02569 0.03099 0.03480 74 4XZ 0.02244 0.03832 0.04780 0.00751 -0.01085 75 4YZ 0.01701 0.01277 0.07035 -0.03490 0.00829 76 6 H 1S 0.01396 0.10414 -0.38412 0.14357 -0.19687 77 2S 0.06766 0.19588 0.23411 -0.01457 -0.26818 78 7 O 1S 0.00197 0.00316 0.00068 0.00234 -0.00977 79 2S -0.05980 -0.03767 0.06902 -0.07214 0.05901 80 2PX -0.06108 -0.10012 -0.05664 0.02669 0.00583 81 2PY 0.04436 0.19922 0.02520 0.03198 -0.02723 82 2PZ -0.12234 -0.01619 -0.02314 0.01490 0.03182 83 3S -0.01926 -0.38191 -0.64327 0.30770 0.04898 84 3PX 0.02686 0.14473 0.31548 -0.07056 -0.04022 85 3PY -0.01692 -0.05052 -0.03062 0.04747 0.03208 86 3PZ -0.00687 -0.00129 -0.00818 0.07444 0.03074 87 4XX -0.04030 -0.09870 -0.06788 -0.00305 -0.00109 88 4YY -0.02180 -0.00112 0.02834 -0.02124 0.02056 89 4ZZ -0.00098 0.02680 0.06810 -0.02349 0.02092 90 4XY 0.04126 0.08561 0.02080 -0.02183 -0.03626 91 4XZ 0.00750 -0.02432 0.01838 -0.03363 0.01638 92 4YZ -0.01464 -0.00282 0.02622 -0.01023 0.00648 93 8 H 1S 0.10797 0.20405 -0.15262 0.07340 -0.16733 94 2S -0.12769 -0.32135 -0.15853 0.05016 0.14733 95 9 H 1S -0.17464 -0.30388 0.24372 -0.17566 -0.08318 96 2S 0.00945 -0.08258 -0.02000 -0.03608 -0.05571 97 10 H 1S 0.03681 0.13601 -0.12929 0.14012 -0.03422 98 2S 0.02051 -0.09327 -0.16592 0.13484 -0.17237 99 11 H 1S 0.08681 -0.18585 0.07561 -0.13686 -0.18761 100 2S -0.00204 0.09091 0.10669 0.12355 -0.09479 101 12 H 1S 0.14716 -0.07829 0.10904 -0.07270 -0.09026 102 2S 0.16714 -0.08493 -0.00089 -0.09040 -0.18866 103 13 H 1S 0.11606 -0.00813 -0.08470 0.09932 0.03630 104 2S 0.14153 -0.05805 -0.03078 -0.00810 -0.02119 105 14 H 1S 0.11974 -0.05663 0.06879 -0.00006 0.28859 106 2S -0.05705 0.02174 0.04437 0.07116 0.38397 107 15 H 1S -0.10169 0.09866 -0.13428 -0.04607 0.05497 108 2S -0.03185 0.11193 -0.24224 -0.10419 0.19753 109 16 H 1S -0.08528 0.07177 -0.00497 -0.10339 0.01324 110 2S -0.00501 0.07131 0.02128 -0.30036 -0.03076 51 52 53 54 55 V V V V V Eigenvalues -- 0.69454 0.70872 0.78020 0.81181 0.84018 1 1 C 1S -0.01567 -0.01151 0.00505 -0.00288 0.04346 2 2S 0.09281 0.02993 -0.00625 0.05921 0.08422 3 2PX 0.09989 0.20698 -0.00228 -0.06905 -0.04194 4 2PY -0.33435 0.06687 -0.05723 -0.11704 -0.27227 5 2PZ 0.32878 -0.05895 0.06759 -0.41739 -0.24337 6 3S -0.39987 -0.08361 0.21813 -0.67897 -0.33647 7 3PX -0.26609 -0.42016 0.25332 -0.09639 0.75988 8 3PY 0.89002 -0.38170 0.05767 0.47234 0.48816 9 3PZ -0.88696 0.06560 -0.20520 1.20062 0.61869 10 4XX -0.03715 -0.02479 0.01176 -0.03527 -0.00396 11 4YY -0.02002 0.00233 -0.00366 0.00395 0.02387 12 4ZZ 0.04478 0.00249 0.00256 0.01987 0.02729 13 4XY 0.00574 0.03293 -0.01485 0.02428 0.00388 14 4XZ 0.03296 -0.00150 0.00480 -0.03175 -0.01243 15 4YZ 0.02432 -0.01090 -0.00527 0.05831 0.01761 16 2 C 1S 0.01879 0.03611 0.00105 -0.00334 0.02268 17 2S -0.12290 -0.31883 0.02133 -0.03476 0.04463 18 2PX 0.32835 -0.13207 -0.11518 0.16688 -0.28499 19 2PY 0.04039 -0.49926 0.15835 -0.36822 0.29375 20 2PZ -0.51139 -0.14703 -0.08799 0.33205 0.14693 21 3S 0.39632 1.26722 -0.18606 0.24769 0.00364 22 3PX -0.82646 0.70127 0.33519 -0.78693 0.38641 23 3PY -0.11591 1.38953 -0.37483 0.96992 -0.18405 24 3PZ 1.19509 0.53867 0.24705 -1.30008 -0.23753 25 4XX 0.01383 0.00942 -0.01296 -0.00002 -0.03747 26 4YY -0.04605 0.01375 0.00103 -0.01044 0.02912 27 4ZZ 0.04311 -0.00546 0.00493 0.01257 0.02724 28 4XY -0.01294 0.04715 -0.00626 0.01330 0.01749 29 4XZ 0.00017 0.03221 -0.01153 0.03819 -0.00469 30 4YZ 0.02891 0.00866 0.00693 0.00410 -0.01190 31 3 C 1S -0.01009 -0.02603 0.01004 -0.01526 0.01401 32 2S 0.04218 0.33945 -0.11024 -0.04559 -0.02943 33 2PX 0.01167 -0.23455 -0.13268 -0.08678 -0.38260 34 2PY -0.08661 -0.57646 -0.04264 0.48878 0.10004 35 2PZ -0.17735 -0.36762 0.13430 -0.57125 -0.21381 36 3S 0.18023 -1.19457 0.68105 0.43521 1.05585 37 3PX 0.20246 0.66117 0.39778 0.35903 1.56918 38 3PY 0.04090 1.50557 -0.14333 -1.52707 -0.79342 39 3PZ 0.21930 0.97168 -0.28225 1.59093 0.33010 40 4XX 0.02069 -0.01153 0.01258 0.01590 0.04741 41 4YY 0.01310 0.01965 0.00079 -0.03292 -0.02210 42 4ZZ -0.03556 -0.01186 -0.01418 0.01214 0.01344 43 4XY 0.02331 -0.05549 -0.01877 0.04527 -0.02947 44 4XZ -0.02545 -0.01096 -0.01125 0.01765 -0.00503 45 4YZ -0.01762 0.00976 -0.01098 -0.00559 -0.03396 46 4 C 1S 0.02001 0.01572 0.00979 -0.02016 0.02533 47 2S 0.06575 0.02126 -0.18390 -0.01026 0.40608 48 2PX -0.07316 -0.03091 -0.32363 0.17644 -0.36694 49 2PY -0.04854 -0.07369 0.05026 -0.09186 0.19824 50 2PZ 0.42760 -0.23968 -0.04599 0.27429 0.05103 51 3S -0.47806 0.13692 1.50063 -0.29029 -1.31200 52 3PX 0.12873 -0.27153 1.73163 0.35346 1.60538 53 3PY 0.11953 -0.12870 -0.14550 0.36836 -0.72576 54 3PZ -0.77718 0.23850 -0.10374 -1.05130 -0.13962 55 4XX -0.00258 0.05047 0.04604 -0.06075 0.00491 56 4YY 0.07413 -0.00005 -0.02160 0.02498 0.04833 57 4ZZ -0.01745 -0.02669 -0.00701 0.01073 0.01382 58 4XY -0.00604 0.00211 0.05220 -0.00348 0.04807 59 4XZ -0.01229 -0.00090 -0.03550 -0.02317 -0.02483 60 4YZ -0.04201 0.00329 -0.02826 0.03221 -0.05482 61 5 C 1S -0.03094 0.00454 -0.02320 -0.00763 -0.00150 62 2S -0.24776 0.13535 -0.04522 -0.10560 0.32068 63 2PX -0.06166 0.02526 -0.13486 0.03849 -0.14930 64 2PY -0.00918 0.08749 -0.44042 0.04318 -0.08182 65 2PZ 0.02271 0.30228 0.28839 -0.03118 0.07900 66 3S 0.41678 0.02410 -1.08892 -0.48021 -0.76124 67 3PX 0.13665 -0.04025 0.47041 0.23120 0.15230 68 3PY 0.05756 -0.18748 1.95227 0.27098 0.54820 69 3PZ 0.12936 -0.37535 -1.31848 0.04948 -0.30804 70 4XX -0.01800 0.00052 -0.15813 -0.05298 0.04852 71 4YY -0.05802 0.02886 0.00330 0.02254 -0.00519 72 4ZZ -0.00283 -0.00729 0.01430 -0.00842 -0.00331 73 4XY -0.02724 -0.00294 0.00594 0.02990 -0.02829 74 4XZ 0.01491 -0.00308 0.05408 -0.00196 -0.00612 75 4YZ 0.07107 -0.01259 0.00110 0.01833 0.01362 76 6 H 1S -0.35604 0.10652 -0.02216 -0.10310 -0.02299 77 2S 0.15910 -0.07239 -1.25013 -0.05906 -0.17512 78 7 O 1S -0.00064 0.00098 0.00545 0.00354 -0.00508 79 2S -0.02466 0.03314 0.00979 -0.01760 -0.08516 80 2PX 0.02927 0.02589 0.17303 0.03939 0.04760 81 2PY 0.03589 0.04307 -0.48990 -0.16143 0.19602 82 2PZ 0.02156 0.12007 0.21050 0.15792 -0.09149 83 3S -0.07223 -0.06812 0.36694 0.06914 0.26645 84 3PX 0.09124 -0.02252 -0.67878 -0.19231 -0.00495 85 3PY -0.03222 -0.02958 0.23410 0.09155 -0.17667 86 3PZ -0.07838 -0.03478 0.08234 -0.12389 0.06398 87 4XX -0.03153 0.01524 0.09037 0.01245 -0.03741 88 4YY 0.00195 0.00813 0.02137 0.02785 -0.03729 89 4ZZ 0.00078 0.00756 0.00770 -0.01240 -0.03445 90 4XY -0.00158 -0.00199 0.05599 0.02427 -0.01378 91 4XZ 0.02554 -0.01469 -0.07468 -0.01436 0.01427 92 4YZ 0.02015 0.00117 -0.05995 -0.02064 0.01273 93 8 H 1S -0.12610 0.02806 0.65042 0.26137 -0.20679 94 2S -0.02041 0.00013 -0.53782 -0.23391 0.14439 95 9 H 1S 0.28548 0.05312 0.06472 -0.14264 0.16904 96 2S 0.05338 -0.06092 -0.26386 0.49198 -0.36235 97 10 H 1S 0.03802 -0.17261 0.10223 -0.20644 0.16274 98 2S -0.07247 -0.32105 -0.09120 1.12385 0.35162 99 11 H 1S -0.08125 -0.19595 0.01447 0.00256 0.24558 100 2S -0.00564 -0.33241 0.17427 -0.69690 -0.02143 101 12 H 1S -0.05395 0.22096 0.03224 -0.12831 0.31125 102 2S -0.11332 0.35925 -0.16664 0.73709 -0.17450 103 13 H 1S 0.20728 0.16764 0.02250 0.01856 0.28510 104 2S 0.42386 0.20811 0.02192 -0.47474 -0.26474 105 14 H 1S 0.02874 0.06551 0.02505 0.05969 0.34383 106 2S -0.04783 -0.19830 0.05979 0.47326 0.64085 107 15 H 1S -0.01114 -0.04020 0.03937 0.12797 0.37640 108 2S 0.25296 -0.06357 0.12481 -0.73456 -0.27724 109 16 H 1S -0.12610 -0.01738 0.06024 -0.17624 0.29269 110 2S -0.45368 0.13940 -0.08588 0.24612 -0.03905 56 57 58 59 60 V V V V V Eigenvalues -- 0.84821 0.87668 0.87796 0.90548 0.91548 1 1 C 1S -0.00637 -0.00944 0.00269 -0.00336 0.01340 2 2S 0.04793 0.01147 0.09561 0.01806 -0.02582 3 2PX -0.19525 -0.00671 -0.18408 -0.23224 0.16157 4 2PY -0.36886 0.16506 -0.30625 -0.50793 0.18268 5 2PZ -0.09484 -0.49753 -0.04297 -0.16248 0.04459 6 3S -0.74215 -0.16811 -0.51891 0.29442 -0.20457 7 3PX 0.05954 -0.12694 0.22425 0.42358 -0.21003 8 3PY 0.99186 -0.11263 0.68753 0.57757 -0.11126 9 3PZ 0.47196 0.76696 0.16791 0.01347 0.06338 10 4XX -0.06376 -0.00051 -0.04056 -0.04363 0.00717 11 4YY 0.05843 -0.05971 0.06227 0.02106 0.01546 12 4ZZ -0.01492 0.04890 -0.01665 0.03501 -0.02415 13 4XY 0.00265 0.00277 -0.01880 -0.10099 0.06022 14 4XZ -0.00862 -0.06530 -0.02002 -0.07212 0.02781 15 4YZ 0.00240 0.04765 -0.03224 -0.11865 0.06046 16 2 C 1S -0.00824 -0.00733 0.00187 -0.00668 0.00502 17 2S -0.03031 -0.02469 0.00746 0.19550 0.03935 18 2PX 0.23226 0.19708 0.06354 -0.06901 0.16132 19 2PY -0.32301 0.21560 -0.03123 -0.03574 0.24676 20 2PZ 0.12902 -0.63017 -0.18875 -0.24626 -0.27363 21 3S 0.44757 0.11894 0.34451 -0.51372 0.18974 22 3PX -0.99756 -0.47844 -0.36509 0.50438 -0.53007 23 3PY 0.71837 -0.36475 0.21857 0.02522 -0.39823 24 3PZ -0.22550 1.11821 0.55465 0.60172 0.47732 25 4XX 0.01451 -0.00067 0.03538 0.05584 -0.01475 26 4YY -0.02647 0.07658 0.02563 -0.01333 0.09723 27 4ZZ 0.01564 -0.08148 -0.03472 -0.02206 -0.06323 28 4XY 0.03224 0.00127 0.04819 0.03117 0.02995 29 4XZ 0.02272 0.05979 0.01741 -0.01233 0.01475 30 4YZ 0.00235 -0.07364 -0.02110 -0.03455 -0.02120 31 3 C 1S -0.00930 -0.00542 -0.01423 0.01372 -0.00100 32 2S -0.16107 -0.10850 0.36906 0.04568 0.13709 33 2PX -0.32998 0.03218 -0.20114 0.12930 -0.25743 34 2PY -0.15774 0.10666 0.03807 0.04682 -0.03517 35 2PZ 0.44668 -0.15034 0.25903 -0.07792 0.13853 36 3S 1.02151 0.49321 -0.93732 -0.85029 -0.61638 37 3PX 1.44488 0.31969 0.82722 -0.43513 0.19804 38 3PY 0.12445 -0.01550 0.31624 0.04693 -0.01587 39 3PZ -0.77409 0.07870 -0.64028 0.24674 -0.25825 40 4XX 0.01291 0.00159 0.03114 -0.00506 -0.02155 41 4YY 0.03505 -0.03728 0.00997 -0.02338 0.01336 42 4ZZ -0.05996 0.02065 0.00886 0.03278 0.02198 43 4XY 0.01635 -0.00632 -0.00180 -0.04199 -0.00386 44 4XZ 0.06585 0.00905 0.05928 -0.01685 0.07489 45 4YZ -0.05635 0.01767 0.00385 0.05220 0.00199 46 4 C 1S -0.00258 0.00742 0.01344 -0.00291 -0.01878 47 2S 0.01803 -0.29681 -0.04647 0.34839 0.57849 48 2PX 0.07099 -0.00862 0.14965 -0.03509 0.18943 49 2PY 0.27999 0.36125 0.37144 -0.48942 -0.48834 50 2PZ 0.14834 -0.18678 -0.13387 0.08829 0.34083 51 3S -0.73785 0.32112 -0.69251 -0.03571 -1.05875 52 3PX 0.42227 0.18552 -0.87688 -0.10677 -0.68340 53 3PY -1.43384 -1.15699 -0.96577 1.43098 1.38998 54 3PZ 0.01898 0.51258 0.53469 -0.40252 -0.81393 55 4XX -0.02376 -0.04391 -0.07755 0.08463 0.05708 56 4YY -0.02220 -0.00337 0.03920 -0.01812 -0.03640 57 4ZZ 0.01129 -0.01851 -0.00348 0.00870 0.05069 58 4XY 0.00388 -0.01480 -0.01516 0.01239 0.03396 59 4XZ -0.06743 0.00379 -0.02029 0.00397 -0.05634 60 4YZ 0.05330 -0.00837 -0.02045 0.00456 0.05640 61 5 C 1S 0.02098 0.00627 -0.01133 0.00548 0.01211 62 2S -0.43421 -0.28982 0.53524 0.11596 0.25575 63 2PX 0.00239 0.00379 -0.05536 -0.07938 -0.05405 64 2PY -0.40922 -0.19903 0.52532 -0.07565 0.03430 65 2PZ 0.15958 0.08837 -0.30810 0.08208 -0.01893 66 3S 1.34821 0.99224 -0.20726 -0.51492 -0.46366 67 3PX -0.16766 -0.26444 -0.11216 0.57715 0.70619 68 3PY 1.22070 0.61784 -1.50505 -0.07804 -0.51977 69 3PZ -0.30386 -0.22515 0.98664 -0.25346 0.15144 70 4XX -0.00190 0.00510 0.09422 -0.02941 0.00771 71 4YY 0.02195 -0.00185 -0.01022 0.03459 0.05275 72 4ZZ -0.05964 -0.02881 0.01836 0.01019 -0.00537 73 4XY 0.00081 -0.00293 0.04283 -0.02135 0.00998 74 4XZ -0.00497 -0.00890 -0.03241 0.01091 -0.00223 75 4YZ -0.02808 -0.01185 0.02850 -0.03647 -0.03857 76 6 H 1S 0.31884 0.18616 -0.37904 0.15335 0.07087 77 2S -1.28433 -0.73047 1.64377 -0.19060 0.26336 78 7 O 1S -0.00564 -0.00241 0.01252 -0.00000 0.00553 79 2S -0.02314 -0.02333 -0.08073 -0.02015 -0.09146 80 2PX -0.01814 -0.01395 -0.04086 -0.03946 -0.14868 81 2PY 0.11850 0.06456 -0.24743 0.06818 -0.11278 82 2PZ -0.14867 -0.07598 0.04994 0.02944 -0.09361 83 3S 0.12436 0.10027 -0.06250 -0.09585 -0.09147 84 3PX 0.02247 0.02551 0.12854 0.07658 0.24555 85 3PY -0.20954 -0.09549 0.31857 -0.11188 0.04975 86 3PZ 0.14512 0.08706 -0.12501 0.00293 0.12182 87 4XX -0.01457 -0.00659 -0.03153 -0.01399 -0.03912 88 4YY -0.01666 -0.02006 0.02807 -0.01953 -0.00396 89 4ZZ -0.02264 -0.00706 -0.01824 -0.00061 -0.03735 90 4XY 0.01036 0.00996 0.01762 -0.00094 0.01194 91 4XZ 0.00540 -0.00071 -0.00642 -0.00225 0.00038 92 4YZ 0.02432 0.01291 -0.03548 -0.00218 -0.01921 93 8 H 1S -0.15331 -0.07237 0.26788 0.01161 0.16485 94 2S 0.13816 0.06941 -0.32741 -0.06730 -0.29013 95 9 H 1S -0.14079 0.15194 0.20276 -0.20876 -0.46818 96 2S -0.42956 -0.94127 -0.81428 1.15904 1.76107 97 10 H 1S 0.19987 -0.12129 -0.12161 -0.21336 0.02858 98 2S -0.71122 0.19308 -0.07802 0.41150 -0.01658 99 11 H 1S -0.40214 0.02274 -0.28385 0.15692 -0.12934 100 2S 0.93623 -0.24330 0.79147 -0.34823 0.41325 101 12 H 1S -0.10933 0.30252 0.12199 0.00792 0.36150 102 2S 0.52461 -1.00113 -0.15731 -0.02173 -0.79701 103 13 H 1S -0.03553 -0.46548 -0.16856 -0.15025 -0.26834 104 2S -0.05142 1.26499 0.51904 0.54713 0.63629 105 14 H 1S -0.06612 -0.13553 -0.12781 -0.70549 0.45373 106 2S 0.66532 0.25090 0.66517 1.15900 -0.53122 107 15 H 1S -0.09723 0.24935 -0.07414 0.16774 -0.04960 108 2S -0.18012 -0.85540 0.01383 -0.23246 0.02449 109 16 H 1S 0.10561 -0.32976 0.25488 0.42115 -0.03548 110 2S -0.48077 0.66281 -0.52476 -0.85620 0.27787 61 62 63 64 65 V V V V V Eigenvalues -- 0.92283 0.94041 0.94603 0.95213 0.96385 1 1 C 1S 0.00370 0.02267 0.00123 0.00627 -0.01896 2 2S -0.02213 -0.61408 -0.29210 -0.27050 -0.00655 3 2PX -0.07627 0.10398 0.00004 0.08977 0.03281 4 2PY -0.14772 -0.13502 -0.12446 -0.10136 -0.01294 5 2PZ 0.45908 -0.18608 0.04649 0.10964 0.02396 6 3S -0.26831 0.94892 0.30214 0.64667 -0.13923 7 3PX 0.04756 -0.38463 -0.22821 -0.14694 -0.33172 8 3PY 0.43826 0.15511 0.22400 0.06111 -0.03680 9 3PZ -0.58734 0.21065 0.12383 -0.19314 -0.08991 10 4XX -0.00700 -0.07807 -0.03846 -0.02663 -0.05166 11 4YY 0.12271 -0.04124 0.03371 0.01563 -0.01253 12 4ZZ -0.12455 0.03518 -0.04872 -0.02474 0.02918 13 4XY 0.04392 0.03158 0.04695 0.01209 0.02447 14 4XZ 0.06234 -0.01909 -0.00802 0.00507 -0.01798 15 4YZ -0.03372 -0.01687 -0.02309 -0.03066 -0.06216 16 2 C 1S -0.00460 -0.00390 -0.01085 0.00156 0.02485 17 2S -0.04349 -0.08739 -0.17129 0.09954 -1.09479 18 2PX 0.10527 0.11814 0.17092 0.01821 -0.00552 19 2PY 0.04327 -0.00159 0.02456 -0.07034 0.40621 20 2PZ -0.07889 0.04276 -0.07436 0.01386 0.20794 21 3S 0.20229 0.11323 0.38530 -0.22184 2.48313 22 3PX -0.47193 -0.41920 -0.47565 0.08492 -0.10690 23 3PY -0.01952 0.07834 0.11310 0.19284 -0.56665 24 3PZ 0.04572 0.06047 -0.09090 -0.11184 -0.34495 25 4XX 0.01355 -0.03180 -0.03157 0.00203 -0.13454 26 4YY 0.04001 -0.03421 0.03626 0.00537 -0.01128 27 4ZZ -0.06196 0.03976 -0.04699 0.00840 0.01767 28 4XY 0.04135 0.00203 0.01813 0.01369 0.00837 29 4XZ -0.04130 0.00167 -0.00011 -0.00456 -0.03897 30 4YZ -0.02069 -0.05742 -0.06877 0.00543 -0.05427 31 3 C 1S -0.00236 0.01817 0.00730 -0.00098 -0.02029 32 2S -0.22214 -0.65988 -0.39841 -0.06229 0.39244 33 2PX -0.03703 0.20119 0.09994 0.09395 0.09339 34 2PY 0.14911 -0.45348 -0.11125 0.01022 0.18968 35 2PZ -0.33129 -0.01693 -0.09914 -0.28023 0.08787 36 3S 0.58445 0.87665 1.23734 0.26972 -1.37321 37 3PX 0.22045 -0.58666 0.04829 -0.18055 -0.43482 38 3PY -0.29523 1.02532 0.00877 -0.01740 -0.16572 39 3PZ 0.52081 -0.20187 0.27729 0.62691 -0.09561 40 4XX -0.02496 -0.09574 -0.05823 0.00660 0.04533 41 4YY -0.09638 0.00126 -0.00260 -0.02750 -0.03367 42 4ZZ 0.09041 0.00479 0.01996 0.01204 0.00230 43 4XY 0.00381 0.02331 -0.02877 -0.00509 -0.00938 44 4XZ -0.00655 -0.03519 0.03317 -0.00055 0.00253 45 4YZ 0.05016 -0.05575 -0.03572 0.02587 -0.02098 46 4 C 1S -0.00233 -0.01404 -0.01592 -0.00207 -0.00004 47 2S -0.07070 0.03994 -0.24268 -0.16585 -0.18169 48 2PX 0.12070 0.33367 -0.06589 -0.04267 0.22950 49 2PY 0.20992 0.06391 0.02637 0.07459 0.03715 50 2PZ -0.13375 -0.04984 0.06484 -0.02140 0.07624 51 3S -0.30462 -0.85984 0.23680 0.34737 0.23792 52 3PX -0.37372 -1.71464 0.48794 0.21975 -0.73898 53 3PY -0.65315 -0.13275 -0.49351 -0.23925 0.02736 54 3PZ 0.32255 0.37028 -0.12287 0.15196 -0.02807 55 4XX -0.05452 -0.05063 0.00101 -0.00199 0.00967 56 4YY 0.01632 -0.00211 -0.06112 -0.03064 -0.01736 57 4ZZ -0.00300 0.02136 0.00868 0.01064 -0.00520 58 4XY -0.00344 -0.00476 0.02990 -0.01551 -0.02854 59 4XZ 0.01779 0.03810 -0.02872 0.01370 0.01170 60 4YZ -0.00464 0.01495 0.07073 -0.00376 0.03560 61 5 C 1S 0.00778 0.00064 -0.00807 -0.00449 0.00007 62 2S -0.35809 -0.34141 0.20829 -0.09086 -0.33551 63 2PX 0.02057 0.19194 -0.05652 0.01799 0.05770 64 2PY -0.15255 0.12357 0.12484 0.05946 -0.04974 65 2PZ 0.06236 -0.12959 -0.11113 0.12947 0.00377 66 3S 1.45731 1.85704 -1.04118 0.00598 0.95941 67 3PX 0.02864 -0.36907 -0.52295 -0.38582 -0.16889 68 3PY 0.18623 -1.07773 0.31833 -0.01097 0.00503 69 3PZ 0.01389 0.74929 0.24850 -0.51893 0.11460 70 4XX 0.02233 0.05424 -0.06716 -0.03534 -0.03162 71 4YY 0.01569 -0.02700 0.00797 -0.02149 0.00205 72 4ZZ -0.03418 -0.01178 0.01643 0.02257 -0.00496 73 4XY -0.00746 0.01000 0.05802 0.01263 0.01188 74 4XZ -0.02415 -0.02758 0.00102 0.01408 -0.00031 75 4YZ -0.02312 0.00895 0.03574 -0.01023 -0.00863 76 6 H 1S 0.21674 -0.07656 -0.16374 0.01835 0.08380 77 2S -0.58014 0.67218 0.22490 -0.21449 -0.31962 78 7 O 1S 0.00393 0.01199 -0.00952 -0.00456 -0.00197 79 2S -0.25656 -0.22366 0.58446 0.19761 0.02695 80 2PX -0.13288 -0.26999 0.49384 -0.03536 -0.03502 81 2PY 0.12889 -0.10692 0.02725 -0.40747 -0.04102 82 2PZ 0.14838 0.09944 0.17270 -0.73700 0.01479 83 3S 0.28736 0.09995 -0.69419 -0.22970 -0.08739 84 3PX 0.28131 0.55430 -0.89816 -0.04328 0.05199 85 3PY -0.24354 0.07874 0.12389 0.58677 0.04423 86 3PZ -0.17139 -0.16042 -0.25540 0.94612 -0.02896 87 4XX -0.09065 -0.07212 0.18296 0.07534 0.00054 88 4YY -0.07294 -0.04107 0.17163 0.04474 0.00693 89 4ZZ -0.06526 -0.05420 0.16162 0.04980 0.01166 90 4XY 0.03472 0.03030 -0.05109 0.00461 0.00659 91 4XZ -0.01551 -0.00957 0.01860 0.03686 0.00663 92 4YZ -0.00432 -0.01824 0.02836 0.01023 0.01334 93 8 H 1S 0.16621 0.30788 -0.40485 -0.16423 -0.01624 94 2S -0.36678 -0.55864 0.93024 0.34820 0.00506 95 9 H 1S 0.09718 0.02513 -0.37450 -0.04025 -0.08300 96 2S -0.49053 0.06110 0.05866 -0.24241 0.14716 97 10 H 1S -0.26926 0.48519 0.24734 -0.13746 -0.27513 98 2S 0.66294 -1.29501 -0.41238 0.32626 0.59618 99 11 H 1S 0.39630 0.30890 0.13544 0.10093 -0.23748 100 2S -0.92467 -0.54053 -0.46798 -0.57685 0.44225 101 12 H 1S 0.11945 0.11803 0.26675 -0.02035 0.59722 102 2S -0.23544 -0.07823 -0.34135 0.21558 -1.30989 103 13 H 1S -0.18203 0.15773 -0.19260 0.01692 0.53073 104 2S 0.25595 -0.01342 0.20469 0.00029 -1.20456 105 14 H 1S 0.25353 0.04451 0.04676 0.06024 -0.28036 106 2S -0.24828 -0.24932 -0.13831 -0.24385 0.05690 107 15 H 1S -0.59422 0.41401 -0.13144 -0.00606 0.00690 108 2S 1.09002 -0.77479 -0.05834 0.03473 -0.04316 109 16 H 1S 0.39830 0.21941 0.23443 0.24524 0.08781 110 2S -0.85095 -0.35961 -0.41184 -0.48074 -0.14150 66 67 68 69 70 V V V V V Eigenvalues -- 0.98376 1.06350 1.10891 1.19493 1.21828 1 1 C 1S 0.03094 0.03355 0.00580 0.01339 -0.01009 2 2S -1.02999 0.83433 0.08986 0.23974 -0.26115 3 2PX 0.46217 0.05249 -0.06763 0.01473 -0.07494 4 2PY -0.05623 0.00945 0.02153 -0.03635 -0.03807 5 2PZ 0.05304 0.01013 -0.08941 -0.03640 0.00622 6 3S 2.45660 -1.70001 -0.68934 -0.86646 0.45465 7 3PX -0.77981 0.16355 0.08632 -0.07327 0.00762 8 3PY 0.01830 -0.35787 0.55341 0.38402 0.15205 9 3PZ -0.19139 0.08580 -0.39574 -0.22820 0.18279 10 4XX -0.09142 0.09337 -0.07229 -0.05004 -0.02415 11 4YY -0.03224 0.04817 -0.01751 0.00522 0.01226 12 4ZZ -0.00165 0.00557 0.09228 0.07302 -0.02673 13 4XY 0.01844 0.00217 -0.07810 -0.06461 0.02111 14 4XZ -0.00162 -0.04328 0.13473 0.10232 -0.03680 15 4YZ -0.01005 -0.02655 0.04757 0.01493 0.02613 16 2 C 1S -0.00922 0.03975 -0.00133 0.00822 -0.02619 17 2S 0.25220 0.87093 -0.03815 0.27784 -0.44848 18 2PX 0.01453 -0.00008 0.13894 0.18394 -0.04157 19 2PY -0.07404 0.03324 0.06288 -0.00012 -0.00693 20 2PZ -0.03934 0.04500 -0.08727 -0.03601 -0.01072 21 3S -0.72036 -1.69070 0.57725 -0.17647 1.12116 22 3PX -0.03989 -0.01285 -0.75597 -0.68893 0.25423 23 3PY -0.03455 0.23948 -0.40673 0.06467 0.17680 24 3PZ 0.04456 -0.15146 1.31585 0.65205 -0.26343 25 4XX 0.00221 0.06046 0.06535 0.07329 -0.02410 26 4YY 0.01410 0.09351 -0.09115 -0.04454 -0.04495 27 4ZZ 0.00200 0.00942 0.03592 0.02193 -0.00032 28 4XY 0.01918 -0.03402 0.09096 0.09716 -0.00029 29 4XZ 0.01333 0.04725 -0.12259 -0.09699 0.05056 30 4YZ 0.04436 -0.00158 0.04359 0.01500 -0.00557 31 3 C 1S -0.00728 0.03366 0.00710 0.01937 0.01830 32 2S 0.50539 0.66557 -0.11492 0.50448 -0.00947 33 2PX 0.11621 0.12212 -0.26210 0.08934 -0.18930 34 2PY 0.23794 -0.09226 -0.13076 -0.05737 0.08385 35 2PZ 0.16156 -0.04929 0.19217 0.01433 0.01688 36 3S -1.27459 -1.54374 -0.48429 -0.68238 -1.32852 37 3PX -0.53602 -0.77432 0.74598 0.18095 -0.01468 38 3PY -0.36197 0.14779 1.27838 0.26873 -0.52650 39 3PZ -0.37631 -0.03113 -1.43792 -0.54228 0.58501 40 4XX 0.09297 0.07848 -0.02341 -0.03105 -0.01982 41 4YY -0.00460 0.05336 -0.09648 -0.01394 0.00635 42 4ZZ -0.02526 -0.00464 0.10964 0.12158 0.01554 43 4XY 0.00663 0.01232 -0.00500 -0.04555 0.07575 44 4XZ 0.02075 0.01640 -0.03792 0.05884 -0.03079 45 4YZ 0.04279 -0.01595 0.12210 0.07874 -0.02921 46 4 C 1S 0.00643 0.00094 0.01072 -0.03545 -0.00851 47 2S -0.05539 0.50014 0.34555 -0.76685 -0.42447 48 2PX -0.01560 0.11181 0.21507 -0.17327 -0.19666 49 2PY 0.03382 0.12525 0.09725 0.13272 -0.20226 50 2PZ -0.03518 -0.06952 -0.04793 0.05043 0.12537 51 3S 0.44159 -2.58229 -2.61234 2.90087 1.05190 52 3PX -0.15031 -1.94503 -2.49916 1.03412 -0.02989 53 3PY 0.02711 -0.32067 -0.77299 -0.96483 2.23958 54 3PZ 0.10684 0.59253 1.08802 0.13248 -1.19206 55 4XX 0.01848 -0.00089 -0.00080 -0.01387 -0.08612 56 4YY 0.01241 0.02183 -0.00560 -0.14262 0.05159 57 4ZZ -0.02104 0.02847 0.01425 0.04847 0.00973 58 4XY -0.05208 -0.10580 0.00653 0.05878 0.02833 59 4XZ -0.00084 0.03113 0.04780 -0.02554 0.03067 60 4YZ -0.00449 0.04275 -0.01443 0.11349 0.00778 61 5 C 1S -0.00244 -0.01967 -0.00733 0.01754 0.02198 62 2S -0.18992 -1.01560 -0.26643 0.40622 0.30707 63 2PX -0.02636 0.22325 -0.14835 -0.09803 -0.14523 64 2PY -0.07375 0.07854 0.18638 -0.14753 0.08895 65 2PZ -0.00800 -0.12090 -0.09507 0.09409 0.00991 66 3S 0.44014 3.86138 2.74563 -1.06497 -1.66371 67 3PX -0.01288 -1.28477 -0.54613 0.58300 1.74988 68 3PY 0.19558 -1.30311 -1.89209 1.07353 -1.92399 69 3PZ 0.05410 1.17413 1.26121 -0.66262 0.52777 70 4XX -0.03103 -0.05070 -0.04799 0.08806 -0.02541 71 4YY 0.01137 -0.02155 0.03587 -0.00006 0.09289 72 4ZZ -0.00912 -0.01856 0.01621 -0.00747 0.01877 73 4XY 0.00417 0.04663 0.05468 -0.05717 -0.12386 74 4XZ 0.01311 0.00988 -0.02783 0.04381 0.05613 75 4YZ -0.01152 0.02647 -0.08418 0.04931 -0.01193 76 6 H 1S 0.11366 0.14723 0.36895 -0.20441 0.60631 77 2S -0.37170 0.12525 0.51009 -0.32001 0.97575 78 7 O 1S -0.00285 0.00653 0.00286 0.00350 0.01473 79 2S 0.04000 0.26838 0.05498 0.22693 0.22141 80 2PX 0.06258 -0.05309 0.27361 -0.44623 -0.27418 81 2PY 0.09134 -0.20708 -0.12523 -0.05043 -0.30408 82 2PZ 0.14966 0.16844 0.03078 0.16476 0.21640 83 3S -0.08195 -0.80028 -0.63385 -0.16436 -1.10461 84 3PX -0.09362 0.35329 -0.17305 0.79729 1.14310 85 3PY -0.10939 0.42378 0.35001 -0.00962 0.66567 86 3PZ -0.20949 -0.40241 -0.20432 -0.25373 -0.61542 87 4XX 0.00113 0.06848 -0.04386 0.14367 0.16355 88 4YY 0.00114 0.05362 0.00372 0.03712 -0.07990 89 4ZZ 0.02375 0.12894 0.09941 -0.00982 0.12621 90 4XY -0.00133 0.01857 0.05378 -0.05982 0.02823 91 4XZ -0.00732 0.01647 0.01843 -0.02701 0.01535 92 4YZ 0.01859 0.08438 0.06900 -0.00266 0.16764 93 8 H 1S -0.06378 -0.15416 -0.14941 -0.10302 -0.39760 94 2S 0.08772 0.11341 0.25912 -0.38038 -0.42669 95 9 H 1S 0.08033 0.04922 -0.05684 -0.53556 0.42897 96 2S -0.18373 0.20930 -0.08256 -0.60765 0.86078 97 10 H 1S -0.37204 0.20747 -0.37514 -0.13661 0.23731 98 2S 0.79314 0.08086 -0.47273 0.20028 0.41406 99 11 H 1S -0.31061 0.02820 0.40717 0.26592 -0.02470 100 2S 0.73036 0.25881 0.22293 0.18502 -0.04274 101 12 H 1S -0.21662 0.25576 -0.27035 -0.07366 -0.04105 102 2S 0.29678 0.32155 -0.25867 0.14450 -0.04227 103 13 H 1S -0.14358 0.03624 0.35681 0.24185 -0.17689 104 2S 0.25542 0.46726 0.29861 0.31053 -0.30137 105 14 H 1S 0.38997 0.05473 0.08658 0.08378 -0.00122 106 2S -1.10705 0.38099 0.14982 0.15568 0.00486 107 15 H 1S 0.47311 0.05631 0.19943 0.15126 -0.09943 108 2S -0.91057 0.40257 0.11509 0.10972 -0.15977 109 16 H 1S 0.43149 0.19625 -0.25367 -0.05014 -0.00983 110 2S -0.90636 0.47675 -0.03309 -0.07775 -0.16494 71 72 73 74 75 V V V V V Eigenvalues -- 1.30137 1.39370 1.42384 1.43633 1.48173 1 1 C 1S 0.05294 0.01387 -0.10651 0.01691 -0.02042 2 2S 0.77906 0.24743 -1.41834 0.19996 -0.15369 3 2PX 0.14389 0.05094 -0.14317 0.02119 0.02430 4 2PY -0.00064 0.03046 -0.03752 0.01924 -0.04058 5 2PZ 0.06018 0.01230 -0.04434 0.04885 0.00618 6 3S -2.07557 -0.46185 4.48963 -0.63921 0.74069 7 3PX -0.49824 -0.04389 0.99958 -0.10391 0.15010 8 3PY -0.12927 -0.18813 -0.12317 0.00959 -0.14074 9 3PZ -0.23432 -0.17425 0.12332 0.07624 -0.00523 10 4XX 0.04062 0.05162 -0.04571 -0.00093 0.10756 11 4YY 0.01058 -0.07056 -0.06173 0.11055 -0.10387 12 4ZZ 0.06042 0.05146 -0.05533 -0.08731 -0.02336 13 4XY -0.00362 0.00469 -0.00406 0.00852 0.12889 14 4XZ 0.01068 0.09009 -0.00339 -0.17894 -0.07311 15 4YZ -0.02422 -0.07673 -0.00518 0.11361 -0.07752 16 2 C 1S 0.03679 -0.01113 0.04432 0.01736 0.03268 17 2S 0.51185 -0.27733 0.53495 0.21995 0.56821 18 2PX 0.09137 -0.17470 0.03744 0.03538 0.09788 19 2PY 0.00446 -0.02390 0.04447 0.02310 -0.02166 20 2PZ -0.01285 -0.04220 0.02473 0.02315 0.01440 21 3S -1.08213 0.28761 -1.84815 -0.68355 -1.59053 22 3PX -0.88900 0.21055 1.41594 -0.50902 -0.06357 23 3PY 0.15521 -0.34849 -0.11732 0.07064 -0.06773 24 3PZ -0.21084 -0.11112 0.20346 -0.11532 -0.02347 25 4XX 0.05349 -0.07586 -0.01261 0.08845 -0.14191 26 4YY 0.00406 0.12842 0.04161 -0.19285 0.12721 27 4ZZ 0.03659 -0.07980 0.03970 0.12660 0.06586 28 4XY 0.00435 -0.05815 0.02956 -0.03741 -0.13011 29 4XZ -0.00519 -0.13446 0.01636 0.20543 0.08358 30 4YZ 0.02994 0.11800 0.03169 -0.19851 0.10271 31 3 C 1S 0.01234 -0.05645 0.07918 -0.03933 0.00813 32 2S 0.09819 -0.81952 1.20195 -0.47096 0.23232 33 2PX 0.04954 0.06698 -0.21316 0.00601 0.02538 34 2PY -0.04776 -0.02439 -0.02239 0.04189 -0.04664 35 2PZ 0.02696 -0.06549 -0.06604 0.00431 -0.03469 36 3S -2.22342 3.02663 -3.47231 1.79024 0.12250 37 3PX -2.26114 0.39929 0.24261 0.04511 -0.20176 38 3PY -0.06021 -0.10727 -0.05111 0.00232 0.00221 39 3PZ 0.08106 0.07178 0.12977 -0.02286 -0.26529 40 4XX -0.04048 0.07389 0.06936 -0.12780 0.10736 41 4YY -0.06840 -0.20292 -0.01629 0.24806 -0.02083 42 4ZZ 0.08849 0.03616 0.08535 -0.16864 -0.06761 43 4XY 0.14609 -0.06058 0.06476 -0.01605 0.05997 44 4XZ 0.01058 0.13035 0.00546 -0.19594 -0.08973 45 4YZ -0.03118 -0.16571 -0.02832 0.22517 -0.08036 46 4 C 1S -0.05897 0.02629 -0.00761 -0.00136 -0.02185 47 2S -1.29881 0.32500 0.03779 -0.07130 -0.62866 48 2PX 0.27119 -0.08438 0.01667 -0.00246 -0.04888 49 2PY -0.21543 0.06862 -0.00205 0.07124 0.00783 50 2PZ 0.15968 0.04412 0.03200 0.09147 0.02824 51 3S 5.50463 -1.69156 0.48984 -0.13440 1.94174 52 3PX -1.47544 1.16267 -0.62561 0.34688 0.76601 53 3PY 2.72603 -0.81307 0.53342 -0.45687 -0.75816 54 3PZ -1.29260 0.23735 -0.05205 -0.02667 0.16413 55 4XX -0.18482 -0.05607 -0.05127 0.07414 0.05419 56 4YY -0.02518 -0.13016 -0.10065 -0.19713 -0.01962 57 4ZZ 0.12594 0.20188 0.15445 0.11585 -0.06717 58 4XY -0.02555 -0.21145 -0.08262 0.07854 0.02715 59 4XZ -0.08515 -0.24106 -0.03064 0.20399 -0.00495 60 4YZ -0.00026 -0.09257 -0.05522 -0.17308 0.00486 61 5 C 1S 0.02382 -0.00384 -0.00156 0.00254 0.01137 62 2S 0.52163 -0.03660 -0.05705 0.08846 0.41321 63 2PX -0.02351 -0.03865 0.03773 -0.07036 -0.16252 64 2PY -0.00352 0.03334 -0.02110 -0.05157 -0.07114 65 2PZ 0.01194 0.03338 -0.00472 -0.07188 0.07269 66 3S -2.88803 -0.01687 0.26412 -0.32152 -2.84359 67 3PX 2.07680 -0.68151 0.23507 -0.12758 -1.29291 68 3PY -0.51468 0.34755 -0.17297 0.20441 1.27359 69 3PZ -0.13965 -0.02922 0.00988 0.05324 -0.30779 70 4XX 0.01881 0.16078 0.08297 0.11621 -0.07345 71 4YY 0.11774 0.04696 -0.04369 -0.25318 0.02858 72 4ZZ -0.08189 -0.23158 -0.03396 0.13601 -0.01363 73 4XY 0.02870 0.20809 0.11784 0.05151 0.01856 74 4XZ 0.12595 0.28830 0.22227 0.23516 -0.11548 75 4YZ -0.00093 -0.03633 -0.04514 -0.22866 -0.03558 76 6 H 1S 0.35184 -0.09942 0.05417 -0.00583 0.03039 77 2S 0.45312 -0.07623 -0.05803 0.01104 -0.15849 78 7 O 1S 0.02698 -0.02681 0.01336 -0.01152 -0.09622 79 2S 0.14302 -0.28277 0.13921 -0.15346 -1.37783 80 2PX 0.20221 -0.06851 0.04577 -0.00679 0.16054 81 2PY 0.19473 -0.13413 0.07320 -0.05292 -0.21539 82 2PZ -0.14492 0.07955 -0.06553 0.03599 0.09529 83 3S -0.94611 1.05109 -0.53043 0.50500 4.32333 84 3PX -0.31894 0.03032 -0.08899 -0.04093 -0.95837 85 3PY -0.54998 0.36495 -0.25759 0.11655 0.90221 86 3PZ 0.30944 -0.30945 0.10515 -0.18768 -0.25563 87 4XX 0.04805 -0.18644 -0.03681 -0.17097 -0.53635 88 4YY 0.11874 0.03085 0.12951 -0.00359 -0.32616 89 4ZZ 0.00155 -0.10374 0.03540 0.04511 -0.24793 90 4XY 0.01559 -0.08304 -0.06009 -0.14046 -0.00040 91 4XZ -0.08145 -0.16827 -0.17514 -0.24104 0.20010 92 4YZ -0.01404 0.17390 0.05051 0.08892 0.06276 93 8 H 1S 0.22300 -0.19060 0.11553 -0.08258 -0.36201 94 2S 0.13096 -0.15106 0.11418 -0.07313 -0.21204 95 9 H 1S 0.28590 -0.05939 0.08269 -0.09496 -0.30941 96 2S 0.56473 -0.20375 0.16577 -0.16215 -0.58487 97 10 H 1S 0.11611 -0.18234 0.34607 -0.23056 0.01470 98 2S 0.31534 -0.35766 0.56349 -0.21485 -0.12278 99 11 H 1S -0.01953 -0.15531 0.34586 -0.19560 0.10489 100 2S -0.13476 -0.38523 0.40755 -0.18890 0.11491 101 12 H 1S 0.19636 -0.15211 0.16586 0.13173 0.09834 102 2S 0.30394 -0.16825 0.11690 0.12517 0.21895 103 13 H 1S 0.15418 -0.09748 0.15803 0.11187 0.11997 104 2S 0.14328 -0.18056 0.10855 0.11140 0.20116 105 14 H 1S 0.11047 -0.01490 -0.34096 0.10949 -0.11549 106 2S 0.03699 -0.03928 -0.21049 0.02673 -0.07591 107 15 H 1S 0.23809 0.09726 -0.40209 -0.01489 -0.07058 108 2S 0.29879 0.20281 -0.52062 0.07097 -0.06169 109 16 H 1S 0.25513 0.04430 -0.39408 0.08766 -0.01666 110 2S 0.21940 0.18546 -0.53559 0.09095 -0.02307 76 77 78 79 80 V V V V V Eigenvalues -- 1.54081 1.59600 1.65558 1.68634 1.77508 1 1 C 1S 0.03015 0.02046 0.06905 -0.00039 0.00783 2 2S 0.39251 0.15720 0.60710 0.19958 -0.01536 3 2PX -0.05583 -0.10410 -0.12399 0.09337 -0.05223 4 2PY -0.08579 -0.06603 -0.00090 0.02439 -0.00315 5 2PZ -0.06251 -0.01138 -0.02903 0.07062 -0.00136 6 3S -1.80370 -1.10904 -3.04346 -0.28207 -0.21415 7 3PX -0.45211 -0.19947 -0.82653 -0.15055 0.00108 8 3PY 0.35734 0.38501 0.50981 -0.10405 0.13198 9 3PZ 0.10264 0.01906 0.14163 -0.34255 0.03619 10 4XX 0.14340 0.18585 -0.04986 -0.17889 0.08774 11 4YY -0.20475 -0.15205 0.04413 0.28886 -0.08451 12 4ZZ 0.09062 -0.02320 0.05141 -0.10989 0.00055 13 4XY 0.19933 0.24524 -0.02479 -0.00286 0.03120 14 4XZ 0.08841 -0.15124 -0.03033 -0.31246 -0.02115 15 4YZ -0.22179 -0.12776 -0.01137 0.27149 -0.06781 16 2 C 1S -0.05273 -0.04045 -0.13496 -0.01324 -0.00853 17 2S -0.49713 -0.39439 -1.61326 -0.29684 -0.12338 18 2PX 0.12761 0.11230 0.05574 -0.09737 0.04135 19 2PY -0.07536 0.01619 -0.03655 -0.00266 0.01502 20 2PZ -0.02475 -0.04925 -0.00607 -0.10038 0.00641 21 3S 2.43679 1.86138 6.13834 0.98551 0.45779 22 3PX -0.60094 -0.52865 -0.02012 0.42999 -0.15526 23 3PY 0.44644 0.03992 0.90140 -0.15422 -0.03379 24 3PZ 0.22124 0.65291 0.49540 0.95117 0.05104 25 4XX -0.23736 -0.18225 0.10288 -0.07277 0.03681 26 4YY 0.25194 0.04182 -0.17078 -0.08940 -0.05308 27 4ZZ -0.05776 0.12017 -0.03355 0.15700 0.02250 28 4XY -0.11062 -0.26054 0.07155 0.06258 -0.07756 29 4XZ -0.06140 0.19356 0.06030 0.32824 0.00412 30 4YZ 0.25521 0.10845 -0.11309 -0.00714 -0.05546 31 3 C 1S 0.02734 0.01265 0.11246 0.03152 -0.00081 32 2S 0.32262 0.18131 1.34675 0.06823 0.11374 33 2PX -0.05064 -0.12522 0.22615 0.12325 -0.03395 34 2PY -0.06238 -0.07309 -0.05117 -0.10064 -0.01766 35 2PZ -0.00640 0.09016 -0.00260 0.10896 -0.01739 36 3S -1.53738 -0.80544 -5.24357 -0.96440 -0.19072 37 3PX 0.49416 0.87212 -0.06509 0.04769 0.12504 38 3PY 0.37925 0.81724 0.97123 1.19099 0.08573 39 3PZ 0.10354 -0.72122 0.56910 -0.92669 0.02377 40 4XX 0.11890 0.09115 -0.11019 0.31256 -0.09444 41 4YY -0.11087 0.01901 0.15672 -0.27509 0.05188 42 4ZZ 0.01356 -0.09639 0.03564 -0.03047 0.04621 43 4XY 0.04925 0.07634 -0.05254 0.30382 -0.05459 44 4XZ -0.02180 -0.35023 0.00396 -0.03233 -0.03563 45 4YZ -0.09598 0.07819 0.08656 -0.17065 0.03266 46 4 C 1S -0.00088 0.00834 -0.01457 0.00261 0.00054 47 2S -0.06853 0.16868 0.01870 0.18931 0.03568 48 2PX 0.08848 0.07630 -0.11390 -0.03389 -0.00386 49 2PY -0.00813 0.08223 -0.00512 0.02140 0.04021 50 2PZ -0.02354 0.02322 -0.02734 -0.09872 0.06734 51 3S 0.07396 -0.88923 1.18345 -0.19180 -0.16447 52 3PX -0.74450 -0.90340 -0.78637 -0.80254 -0.08386 53 3PY -0.11632 -0.80266 0.40270 -0.90434 -0.04765 54 3PZ -0.05147 0.71953 0.09942 0.99077 -0.11882 55 4XX 0.06651 0.01331 -0.01660 -0.12372 -0.07487 56 4YY 0.08868 -0.19294 -0.07003 0.27400 -0.20993 57 4ZZ -0.16066 0.16771 0.10925 -0.15371 0.28298 58 4XY 0.10124 -0.07466 0.02254 -0.17124 -0.09287 59 4XZ 0.14291 0.12181 -0.00065 -0.17588 -0.10783 60 4YZ 0.05425 -0.19130 0.14758 0.13466 -0.09682 61 5 C 1S -0.00178 -0.00851 0.00564 -0.00862 0.00061 62 2S -0.01120 -0.02031 0.01414 0.06960 -0.02498 63 2PX -0.04457 -0.08427 0.09357 -0.12699 0.03728 64 2PY -0.03408 0.06890 -0.07006 -0.00584 0.03677 65 2PZ -0.10827 0.06406 0.06611 0.03523 0.07192 66 3S 0.74303 1.89747 -0.62458 1.22426 0.10570 67 3PX 0.36423 0.28160 -0.83047 -0.29232 -0.00337 68 3PY -0.30130 -0.52406 0.16548 -0.04686 -0.06695 69 3PZ 0.21910 0.17044 -0.08024 0.01136 0.13039 70 4XX -0.01289 -0.00486 0.02381 -0.03549 -0.00245 71 4YY -0.33142 0.27002 -0.03983 0.03572 0.13821 72 4ZZ 0.36260 -0.23637 0.02905 0.01512 -0.13339 73 4XY -0.09215 0.06669 0.14590 -0.01122 0.04386 74 4XZ 0.07204 -0.00376 0.10174 0.03224 -0.06765 75 4YZ -0.25249 0.12563 0.14576 -0.04764 0.14865 76 6 H 1S -0.00924 -0.11035 0.13941 -0.16971 0.05291 77 2S 0.07226 0.04660 -0.03714 -0.01976 0.01698 78 7 O 1S 0.01911 0.02877 -0.02437 0.00177 0.00224 79 2S 0.28376 0.47521 -0.43259 0.06559 0.02785 80 2PX -0.04025 -0.08697 0.10515 -0.02497 0.00512 81 2PY 0.05664 0.08639 -0.02959 0.03426 0.00892 82 2PZ -0.03613 -0.00884 -0.05689 -0.02816 0.02418 83 3S -0.92730 -1.48452 1.34279 -0.16247 -0.09747 84 3PX 0.18634 0.41991 -0.58286 0.05703 0.01419 85 3PY -0.23382 -0.29555 0.16844 -0.06946 -0.00332 86 3PZ 0.04157 0.05070 0.13850 0.06008 -0.00134 87 4XX 0.00124 0.31593 -0.30670 0.02034 -0.06909 88 4YY -0.03225 0.18360 0.10405 -0.13888 -0.58371 89 4ZZ 0.25277 -0.15310 -0.08259 0.15571 0.67500 90 4XY -0.15011 0.17583 -0.01578 -0.04827 -0.24805 91 4XZ -0.24965 0.09669 0.06297 -0.13651 -0.00648 92 4YZ -0.04982 0.04103 0.08221 -0.02034 -0.43535 93 8 H 1S 0.08245 0.08496 0.04690 0.01320 0.01568 94 2S 0.03920 0.02181 0.13369 0.00481 0.01770 95 9 H 1S -0.02602 -0.20397 0.06145 -0.32861 0.03365 96 2S -0.00077 -0.25617 0.14751 -0.38933 0.03330 97 10 H 1S 0.09815 -0.13920 0.36585 -0.08392 -0.03342 98 2S 0.05446 -0.26288 0.19402 -0.53691 0.01872 99 11 H 1S 0.13886 0.18297 0.35745 0.34697 -0.02423 100 2S 0.13391 0.33957 0.21812 0.23800 0.04042 101 12 H 1S -0.21778 -0.21280 -0.44862 -0.13823 -0.05472 102 2S -0.11376 -0.28428 -0.37781 -0.34397 -0.06684 103 13 H 1S -0.21913 -0.09457 -0.43979 0.06745 -0.01839 104 2S -0.02844 0.14076 -0.37833 0.20086 -0.03168 105 14 H 1S 0.04391 0.05807 0.28812 0.01231 0.04885 106 2S 0.24311 0.19862 0.34313 -0.07446 0.05614 107 15 H 1S 0.12997 0.03385 0.19324 -0.02658 0.01334 108 2S 0.06172 0.05835 0.07270 0.19272 -0.01354 109 16 H 1S 0.12995 0.10322 0.19016 -0.00558 0.02446 110 2S 0.05368 -0.05260 0.10129 0.05191 -0.03462 81 82 83 84 85 V V V V V Eigenvalues -- 1.84161 1.86606 1.88440 1.91709 1.94581 1 1 C 1S 0.01421 0.00140 0.01474 0.01831 -0.00670 2 2S 0.12888 -0.19790 -0.13818 -0.09163 -0.23307 3 2PX -0.02085 -0.05130 -0.13232 -0.10320 -0.05453 4 2PY 0.02961 0.00397 0.01547 0.06777 0.01983 5 2PZ -0.03699 0.01972 0.03617 -0.02799 -0.02419 6 3S -0.67903 0.49127 -0.19397 -0.30597 0.59958 7 3PX -0.23677 0.28732 0.16017 0.00424 0.20178 8 3PY -0.06831 0.22630 0.22665 -0.14436 -0.27578 9 3PZ 0.29429 -0.12674 -0.26223 0.34664 0.33820 10 4XX -0.11403 0.32826 0.29843 0.09134 0.12299 11 4YY 0.04227 -0.25110 -0.05639 -0.10210 -0.23538 12 4ZZ 0.06846 -0.06484 -0.25168 0.00860 0.10968 13 4XY -0.20219 0.15107 -0.00880 -0.38524 -0.16445 14 4XZ 0.20680 -0.13819 -0.29134 0.24472 0.32872 15 4YZ 0.01260 -0.26558 0.04502 -0.01498 -0.03915 16 2 C 1S -0.02839 0.03083 0.00547 -0.00461 0.05134 17 2S -0.23062 0.04753 -0.00524 -0.18352 0.04945 18 2PX 0.09097 -0.03911 0.21441 0.20297 -0.11592 19 2PY -0.02127 -0.00233 0.02210 -0.00247 -0.09331 20 2PZ 0.06714 -0.04228 0.01096 0.05016 -0.06685 21 3S 1.19119 -0.93863 -0.10417 0.58360 -1.52124 22 3PX 0.05029 -0.29602 -0.62179 -0.14821 -0.11936 23 3PY 0.64841 -0.71453 -0.32459 0.32383 0.17469 24 3PZ -0.57423 0.26495 0.56771 -0.52948 -0.58228 25 4XX 0.07840 0.16315 0.16224 0.18506 0.15751 26 4YY -0.04627 -0.08527 -0.06214 -0.21785 -0.09423 27 4ZZ -0.04185 -0.06168 -0.11037 0.04348 -0.05405 28 4XY 0.05949 -0.08841 -0.29102 -0.26433 -0.10428 29 4XZ -0.15275 0.06372 -0.01037 -0.07310 0.22017 30 4YZ -0.05325 -0.14680 -0.11337 -0.09637 0.30927 31 3 C 1S 0.03809 -0.03667 0.01629 0.00650 -0.02984 32 2S 0.38106 0.06426 0.02463 0.29953 -0.62051 33 2PX -0.03171 0.09243 -0.28964 -0.11277 0.03959 34 2PY 0.01653 -0.06078 0.02744 -0.06197 0.09297 35 2PZ -0.06176 0.02093 -0.01609 -0.06115 0.02406 36 3S -1.44926 1.08833 -0.74805 -0.94314 2.29295 37 3PX -0.20085 -0.14918 -0.08272 -0.10604 0.20975 38 3PY -0.15296 -0.09981 -0.02914 0.30781 -0.79797 39 3PZ 0.83932 -0.70778 -0.47657 0.04476 -0.37286 40 4XX 0.11173 -0.32678 0.00447 0.11513 0.07926 41 4YY -0.00376 0.16263 -0.00488 0.04838 0.22078 42 4ZZ -0.12234 0.14568 -0.00740 -0.18052 -0.28011 43 4XY -0.07845 0.10712 -0.39967 0.08976 0.27177 44 4XZ -0.16155 0.17238 0.14331 -0.37058 -0.02133 45 4YZ 0.01475 0.07053 0.05155 -0.16841 0.32784 46 4 C 1S -0.02380 -0.01114 -0.00879 -0.01253 0.01807 47 2S -0.13413 0.34954 -0.43309 -0.20429 0.23412 48 2PX 0.26019 0.00394 0.12843 -0.07779 -0.02998 49 2PY 0.06015 0.06497 -0.02287 -0.11903 0.13522 50 2PZ -0.08349 -0.05943 -0.00935 0.08932 -0.03711 51 3S 2.21726 -0.02395 1.05429 -0.30365 -0.86081 52 3PX 0.32196 0.65041 -0.51732 -0.96941 0.93293 53 3PY 0.14450 -0.35752 0.85648 -0.04546 -0.56588 54 3PZ -0.33959 0.28287 -0.22940 0.32784 0.29264 55 4XX 0.10221 -0.30957 0.26923 -0.08258 -0.04323 56 4YY -0.01229 0.40176 -0.04035 0.31721 0.08110 57 4ZZ -0.02275 -0.05082 -0.25673 -0.31201 -0.01425 58 4XY -0.23076 0.16724 -0.14744 -0.08204 0.00263 59 4XZ 0.14630 -0.19529 -0.18093 -0.15937 -0.04558 60 4YZ -0.10899 0.05314 0.33507 -0.14918 0.36055 61 5 C 1S 0.00849 -0.00139 0.00604 -0.02416 0.01753 62 2S 0.16713 -0.13140 0.07928 -0.24535 0.26771 63 2PX -0.00876 0.05626 -0.01221 -0.06020 -0.03411 64 2PY 0.03937 -0.01749 0.09308 -0.00007 -0.06696 65 2PZ 0.00001 -0.03097 -0.07236 0.00004 0.01332 66 3S -1.49371 -0.01238 -0.44327 1.39378 -0.52260 67 3PX 0.31523 0.12769 0.46709 -0.10962 -0.39587 68 3PY 1.47063 0.53066 -0.22678 -1.03777 0.65908 69 3PZ -0.88565 -0.42458 -0.05976 0.52346 -0.34371 70 4XX -0.14095 0.19979 -0.20460 0.21129 -0.21832 71 4YY 0.26084 -0.05156 0.22639 -0.07576 0.14541 72 4ZZ -0.11304 -0.20515 0.00962 -0.19262 0.15115 73 4XY -0.30084 -0.25667 0.08749 -0.00377 0.22617 74 4XZ 0.16605 0.05250 0.00126 -0.11445 0.08772 75 4YZ -0.18567 0.02090 -0.20180 -0.06717 0.18500 76 6 H 1S -0.54927 -0.05144 -0.20147 0.18857 -0.10357 77 2S -0.43199 -0.35383 0.18086 0.30321 -0.20749 78 7 O 1S -0.01857 0.01011 -0.00750 0.01202 -0.01569 79 2S -0.43136 -0.18600 0.10479 0.12847 0.01982 80 2PX 0.13075 0.18173 -0.10883 0.01513 -0.12947 81 2PY 0.06672 -0.05088 0.05855 -0.11021 0.08218 82 2PZ -0.07524 -0.03703 -0.02343 0.02967 -0.02311 83 3S 1.25926 0.21880 -0.20093 -0.65902 0.46036 84 3PX -0.45853 -0.15406 0.14081 0.33276 -0.14203 85 3PY -0.10241 -0.02479 -0.04899 0.17239 -0.04568 86 3PZ 0.18554 0.09288 0.03096 -0.12308 0.09988 87 4XX 0.18876 0.18443 -0.03266 -0.07153 -0.11006 88 4YY -0.49522 -0.21314 0.05671 0.23486 -0.04389 89 4ZZ 0.03941 -0.05120 0.00689 -0.10235 0.15023 90 4XY 0.24270 0.07599 0.01951 -0.22159 0.03615 91 4XZ -0.16433 -0.18542 -0.10565 -0.04548 -0.04820 92 4YZ 0.25110 0.20832 0.00238 -0.19645 0.12821 93 8 H 1S -0.07499 -0.00157 -0.06064 -0.05011 0.04030 94 2S -0.11116 -0.04829 -0.04277 -0.02012 0.05290 95 9 H 1S -0.19157 -0.27720 0.35113 -0.27554 0.09298 96 2S -0.02986 -0.07925 0.18916 0.01934 -0.24292 97 10 H 1S 0.31331 -0.25748 0.02774 -0.06177 -0.03000 98 2S 0.26904 -0.03688 0.00990 -0.00163 -0.05771 99 11 H 1S -0.02079 -0.01698 0.19366 0.06580 0.05665 100 2S -0.16477 0.20625 0.17627 0.03822 -0.03840 101 12 H 1S 0.08381 -0.06430 -0.13260 0.19879 0.47185 102 2S 0.18030 -0.23302 -0.17590 0.05484 0.17814 103 13 H 1S -0.25108 0.23316 0.25638 -0.22167 0.08044 104 2S -0.25246 0.12810 0.18657 -0.19944 -0.10184 105 14 H 1S 0.07955 0.06916 0.10656 0.14802 -0.05573 106 2S 0.05363 0.00267 0.01244 0.00979 -0.01895 107 15 H 1S 0.03014 0.02802 0.10953 0.03677 -0.06790 108 2S -0.06949 -0.02701 0.07994 -0.10722 -0.15459 109 16 H 1S 0.05141 -0.02853 0.06210 0.13833 0.11645 110 2S 0.13461 -0.18729 -0.13672 0.09037 0.05345 86 87 88 89 90 V V V V V Eigenvalues -- 1.97253 1.98061 2.03842 2.12938 2.16075 1 1 C 1S -0.00632 0.01801 -0.00674 0.00036 -0.00569 2 2S -0.13924 -0.17415 -0.03648 0.05262 -0.02019 3 2PX 0.01199 -0.15975 0.03005 -0.00349 -0.01450 4 2PY 0.01382 0.03931 0.02398 -0.04914 -0.03815 5 2PZ 0.01177 -0.00923 -0.02054 -0.04707 0.02906 6 3S 0.60347 -0.30287 0.29738 -0.09986 0.10096 7 3PX 0.26079 0.01587 0.24676 -0.28250 -0.00476 8 3PY -0.09352 -0.25296 0.33318 -0.11977 -0.00709 9 3PZ 0.09281 -0.38057 -0.21628 -0.28083 0.22380 10 4XX 0.05690 0.27612 0.13361 -0.16891 -0.06682 11 4YY -0.04569 0.21001 0.11929 0.36794 -0.24379 12 4ZZ -0.00348 -0.48688 -0.25903 -0.18216 0.30280 13 4XY -0.15498 -0.21977 0.24460 0.28708 0.04530 14 4XZ 0.00060 -0.13921 -0.22068 0.13516 0.02948 15 4YZ 0.01908 0.34312 -0.37211 0.32568 0.19005 16 2 C 1S 0.00976 0.00731 0.01923 -0.02695 0.00650 17 2S 0.37549 -0.43579 0.17035 0.17853 0.21466 18 2PX 0.13179 0.17678 -0.05167 -0.06168 -0.04519 19 2PY 0.06126 -0.12022 0.00644 0.07685 0.00590 20 2PZ 0.05068 -0.02964 -0.00507 0.00242 0.03470 21 3S -0.96646 0.75454 -0.84737 0.12146 -0.60576 22 3PX 0.04814 -0.07313 -0.14993 0.02535 -0.28658 23 3PY -0.43464 0.64263 -0.38510 0.19003 -0.17444 24 3PZ -0.30794 0.57770 -0.23870 0.14316 -0.01860 25 4XX -0.07511 0.24567 0.23945 -0.25368 -0.14422 26 4YY -0.14196 0.23127 -0.03982 0.18757 0.08403 27 4ZZ 0.20057 -0.45921 -0.19996 0.02983 0.04806 28 4XY -0.24966 -0.15730 0.35156 -0.09683 -0.17524 29 4XZ -0.15066 -0.10592 -0.45101 -0.27473 0.15497 30 4YZ -0.27681 0.37383 -0.15666 0.14451 -0.13086 31 3 C 1S -0.05460 -0.00119 -0.01445 -0.01723 -0.02377 32 2S -0.08576 0.07598 -0.30756 0.15748 -0.29952 33 2PX -0.07564 0.14096 -0.10976 0.06751 -0.14298 34 2PY -0.12693 -0.05489 0.00822 -0.03344 -0.04013 35 2PZ -0.07056 0.03566 0.02113 -0.02671 0.04631 36 3S 1.80625 -0.23765 1.23022 -0.11018 1.09856 37 3PX 0.29070 0.50422 -0.08729 0.22253 0.39607 38 3PY 0.18988 0.14682 -0.46680 -0.14476 -0.38725 39 3PZ 0.07189 0.26756 0.12724 -0.08646 -0.19594 40 4XX -0.09918 0.07615 0.17827 -0.11667 0.11870 41 4YY -0.20563 -0.16227 -0.11771 0.29074 -0.25884 42 4ZZ 0.31544 0.07468 -0.04595 -0.20166 0.13213 43 4XY 0.03507 0.02512 0.19212 -0.21003 -0.36219 44 4XZ -0.23787 0.02076 -0.31786 -0.25533 0.08549 45 4YZ -0.41353 0.03413 0.20849 0.02463 0.32230 46 4 C 1S 0.01616 0.00605 0.00735 0.00329 0.02422 47 2S 0.34974 0.11533 0.00291 -0.03754 0.01004 48 2PX -0.01549 0.04919 -0.04381 0.12122 0.28397 49 2PY 0.12487 -0.00157 0.00450 0.01618 -0.04670 50 2PZ -0.08995 0.00121 0.03774 0.03002 -0.01243 51 3S -0.34776 -0.23904 -0.34538 0.34186 -0.34711 52 3PX 0.88852 0.23161 0.26328 0.51569 0.19316 53 3PY -0.69624 -0.50615 -0.31118 0.25336 -0.23164 54 3PZ 0.02503 -0.04454 0.17753 0.02521 0.11992 55 4XX -0.11521 -0.13647 -0.04570 -0.00846 -0.08122 56 4YY -0.03968 -0.05516 0.21970 0.22505 0.30376 57 4ZZ 0.21050 0.20981 -0.14365 -0.19878 -0.09705 58 4XY 0.10694 0.06519 -0.23359 0.33422 -0.30948 59 4XZ 0.04419 0.17635 0.09365 -0.07144 0.20428 60 4YZ 0.18867 -0.16152 0.04247 0.15744 0.02743 61 5 C 1S 0.02796 0.00552 0.00867 0.00510 0.02136 62 2S 0.36681 0.05017 0.20175 0.00689 0.20488 63 2PX 0.02532 -0.01254 -0.10381 0.07955 -0.18101 64 2PY -0.08085 -0.06076 -0.10434 -0.00317 -0.12806 65 2PZ 0.03641 0.05906 0.06879 -0.10183 0.08200 66 3S -0.87000 -0.07075 -0.19381 -0.50164 -0.29226 67 3PX -0.12259 -0.06103 -0.25646 0.24807 0.34825 68 3PY 0.83333 0.27829 0.12399 0.09674 0.04491 69 3PZ -0.36148 -0.01807 -0.07712 -0.43690 -0.15432 70 4XX -0.22308 0.09772 -0.07554 0.07119 0.16715 71 4YY -0.11878 -0.18475 0.07671 0.17930 -0.10349 72 4ZZ 0.40809 0.09881 0.08882 -0.32021 0.04080 73 4XY 0.10846 -0.09903 0.09550 0.10688 -0.26103 74 4XZ 0.08311 0.03370 0.06299 -0.00281 0.17101 75 4YZ 0.23429 0.13180 0.16205 0.28966 0.44357 76 6 H 1S 0.02909 0.13181 0.03473 0.09127 0.29918 77 2S -0.28109 -0.14757 0.00965 -0.15460 -0.08843 78 7 O 1S -0.00696 0.00565 -0.00752 0.00676 0.01608 79 2S 0.04860 -0.05986 0.02802 0.02905 0.00651 80 2PX -0.09280 0.06638 -0.07750 0.01525 0.09146 81 2PY 0.10531 -0.01367 0.00453 -0.00834 -0.04843 82 2PZ -0.02934 0.00709 0.00080 -0.05950 -0.00852 83 3S 0.29678 0.10258 0.18203 -0.14141 -0.26978 84 3PX -0.22993 -0.13469 0.00370 -0.03690 -0.09244 85 3PY -0.19151 -0.04705 0.05573 -0.04329 -0.08648 86 3PZ 0.14719 0.01016 0.01670 0.23165 0.11542 87 4XX -0.02662 0.03601 -0.17531 -0.03214 -0.12499 88 4YY -0.06329 -0.05066 0.11346 -0.07036 0.11051 89 4ZZ 0.13067 0.00468 0.05551 0.13762 0.03037 90 4XY 0.13986 0.01525 -0.09601 -0.09478 -0.24479 91 4XZ 0.05189 0.10396 0.01954 -0.28631 0.08209 92 4YZ 0.23921 0.02789 -0.01582 0.18504 0.06905 93 8 H 1S 0.15019 0.08111 0.03035 0.09076 0.27047 94 2S 0.07150 0.02110 0.01075 0.00774 -0.02661 95 9 H 1S 0.01207 -0.18050 -0.16304 0.05000 -0.22473 96 2S -0.22513 -0.10381 -0.12211 0.00914 -0.02066 97 10 H 1S -0.34679 0.12510 0.22345 -0.15122 0.22105 98 2S -0.13327 -0.02369 -0.02722 0.17480 -0.02457 99 11 H 1S -0.37186 -0.08877 -0.25780 0.03818 -0.15103 100 2S -0.05643 -0.01890 -0.09690 0.12034 0.05695 101 12 H 1S -0.04628 0.12038 0.00762 -0.06336 -0.10013 102 2S 0.04496 -0.01171 -0.03221 0.11134 -0.00441 103 13 H 1S -0.14623 0.27403 0.03551 -0.13361 0.09116 104 2S 0.03821 0.10523 -0.01958 0.10805 0.09591 105 14 H 1S 0.04989 -0.06995 0.09447 -0.37714 -0.05659 106 2S -0.06773 -0.05717 0.02332 -0.03588 0.03040 107 15 H 1S -0.05267 0.30872 0.17183 0.20111 -0.25776 108 2S -0.03931 0.08303 0.03645 0.02786 -0.02158 109 16 H 1S 0.01804 0.15038 -0.33881 0.00213 0.19088 110 2S -0.00397 -0.00784 -0.08735 -0.02352 -0.00651 91 92 93 94 95 V V V V V Eigenvalues -- 2.24689 2.28792 2.30450 2.32136 2.38620 1 1 C 1S -0.00340 0.00081 0.00466 0.00100 -0.00530 2 2S -0.00038 0.01797 0.05167 0.03767 0.04267 3 2PX 0.00831 0.00310 -0.02243 -0.00052 0.05647 4 2PY 0.02961 -0.01282 -0.04825 -0.05806 -0.00534 5 2PZ -0.00074 0.09064 -0.01232 0.02392 -0.04717 6 3S -0.05747 -0.06863 -0.13360 -0.02459 0.10032 7 3PX 0.12658 -0.00331 -0.23870 -0.08916 0.03475 8 3PY 0.31504 -0.08000 -0.26203 -0.11127 -0.19329 9 3PZ -0.02355 0.31923 0.02042 -0.21686 -0.11364 10 4XX -0.12452 -0.03516 0.26346 0.18862 0.28370 11 4YY 0.14365 -0.51140 -0.27282 -0.12666 0.11820 12 4ZZ -0.03911 0.54406 0.00762 -0.06808 -0.42337 13 4XY -0.14591 -0.21459 0.43957 0.14817 0.06501 14 4XZ -0.13728 -0.45494 0.11777 0.38143 0.32742 15 4YZ -0.32763 0.22814 0.46989 0.23357 -0.08150 16 2 C 1S 0.00216 -0.00702 -0.00418 0.00279 0.00174 17 2S 0.03573 -0.08114 -0.06694 -0.03399 -0.12244 18 2PX 0.05693 0.03899 -0.07113 -0.01720 0.08736 19 2PY 0.02639 -0.03432 -0.00275 -0.05584 -0.02659 20 2PZ -0.02997 0.08501 -0.02538 0.04187 -0.01030 21 3S -0.09880 0.28662 0.23410 0.08177 0.31756 22 3PX -0.23307 0.16213 0.07983 -0.01318 0.37306 23 3PY -0.08318 0.23961 0.16353 -0.23631 0.09149 24 3PZ 0.14711 -0.20440 -0.29823 0.35391 -0.07413 25 4XX 0.01415 0.07318 0.12930 -0.01741 0.02341 26 4YY -0.04363 0.12642 -0.41024 0.57501 -0.31151 27 4ZZ 0.02267 -0.20645 0.31011 -0.54364 0.30237 28 4XY 0.00384 0.17744 0.06880 0.10039 0.10572 29 4XZ 0.04082 -0.11136 -0.25588 0.23788 0.28117 30 4YZ 0.04571 0.06638 0.12243 -0.60039 0.06026 31 3 C 1S 0.00698 0.01567 0.00588 0.01309 0.03776 32 2S -0.09307 0.09950 0.17126 0.14192 0.15304 33 2PX -0.06007 0.09549 -0.02918 -0.07181 -0.02444 34 2PY 0.04237 0.01397 0.00585 -0.00726 0.07441 35 2PZ -0.02025 0.02839 -0.03671 0.03271 0.04167 36 3S -0.04853 -0.36067 -0.55006 -0.77908 -1.22372 37 3PX 0.25478 -0.14297 -0.33650 -0.38055 -0.52723 38 3PY -0.25827 -0.15226 -0.14260 0.19728 0.26427 39 3PZ -0.24672 0.52002 0.21753 -0.15109 0.41613 40 4XX 0.24462 0.02979 -0.02874 -0.05176 -0.17022 41 4YY 0.21909 -0.21200 -0.06081 0.14453 -0.30281 42 4ZZ -0.43735 0.20854 0.02999 -0.12013 0.46964 43 4XY -0.21338 0.02693 -0.00991 0.15988 0.02491 44 4XZ 0.21339 -0.15786 -0.06621 -0.00543 0.18269 45 4YZ -0.13091 0.10703 0.19499 -0.10585 -0.02810 46 4 C 1S -0.03150 -0.02532 -0.02540 -0.02707 -0.03873 47 2S -0.51055 -0.17252 -0.15340 -0.26884 -0.15212 48 2PX 0.27552 -0.11891 -0.04316 -0.09896 -0.16248 49 2PY -0.10328 -0.03200 -0.03079 -0.02560 -0.02200 50 2PZ -0.01591 0.06297 -0.00612 0.04325 0.02288 51 3S 2.29746 0.75884 0.91962 1.40938 1.33077 52 3PX 0.85434 0.44909 0.08878 -0.05944 -0.19453 53 3PY 0.55035 0.17135 0.17598 0.43093 0.48518 54 3PZ -0.53914 -0.18559 -0.21650 -0.19054 -0.24396 55 4XX 0.11533 0.08376 -0.06969 0.00514 0.22610 56 4YY 0.03657 0.02403 0.01817 0.11106 -0.03386 57 4ZZ -0.15337 -0.21781 -0.01241 -0.11398 -0.26848 58 4XY 0.08493 0.27649 -0.17521 -0.09060 -0.03978 59 4XZ -0.24959 -0.00626 -0.40815 -0.02878 0.19566 60 4YZ -0.37381 -0.22186 -0.15548 -0.20471 -0.34193 61 5 C 1S 0.02364 -0.00880 -0.00347 0.00757 -0.00620 62 2S 0.29011 -0.02357 -0.00391 0.20589 0.08601 63 2PX 0.28289 0.20414 0.17767 0.11140 0.17457 64 2PY -0.00215 -0.02601 0.02376 -0.04118 -0.09560 65 2PZ -0.05369 -0.09636 0.02991 0.01828 -0.07459 66 3S -1.76071 -0.38619 -0.27203 -0.66500 -0.24997 67 3PX 1.16306 -0.12044 0.14149 0.39886 0.21519 68 3PY 0.62527 0.26426 0.30904 0.04588 -0.00987 69 3PZ -0.58970 -0.28895 0.00863 -0.13159 -0.23855 70 4XX 0.08995 -0.04297 0.04136 -0.07691 -0.10693 71 4YY -0.34927 0.14022 -0.32575 0.01983 0.26854 72 4ZZ 0.13685 -0.17513 0.24116 0.07244 -0.16278 73 4XY 0.08191 0.25105 0.02440 0.16837 -0.02033 74 4XZ 0.05478 -0.22412 0.01886 0.03533 -0.30231 75 4YZ 0.28962 0.03885 -0.20889 -0.06528 0.09954 76 6 H 1S 0.28641 -0.07167 -0.01108 0.00066 -0.08342 77 2S -0.32396 -0.12522 -0.10756 0.03927 0.02500 78 7 O 1S 0.02097 -0.00326 0.00486 -0.00130 0.01085 79 2S 0.35041 0.09687 0.11631 0.17255 0.21328 80 2PX -0.03777 -0.07879 -0.02093 -0.09336 -0.06088 81 2PY 0.08512 0.02750 0.04526 0.05081 0.01622 82 2PZ -0.01947 -0.03222 0.02254 0.00283 -0.03916 83 3S -0.90606 -0.00046 -0.22004 -0.29588 -0.51459 84 3PX -0.09819 0.03605 -0.04409 0.13894 0.16688 85 3PY -0.57042 -0.04269 -0.23457 -0.14027 -0.13491 86 3PZ 0.27876 0.16063 -0.03526 0.00622 0.25425 87 4XX 0.07581 -0.07257 0.08775 -0.04553 -0.29787 88 4YY -0.19973 -0.04975 -0.10283 -0.01910 0.15547 89 4ZZ 0.27469 0.15564 0.06010 0.11029 0.22339 90 4XY 0.07012 0.05779 0.16928 0.12988 -0.10516 91 4XZ 0.21894 -0.22841 0.28415 0.08040 -0.20845 92 4YZ 0.40736 0.19980 0.07423 0.02373 0.29236 93 8 H 1S 0.55151 0.02314 0.15792 0.03300 0.22080 94 2S -0.01484 0.03505 0.01577 -0.02358 -0.01477 95 9 H 1S -0.22083 -0.08390 -0.11990 -0.15116 -0.13618 96 2S 0.06727 -0.01325 0.02996 0.08525 0.15063 97 10 H 1S -0.13421 0.24436 0.15987 -0.10005 0.19170 98 2S 0.19069 0.10835 0.14760 0.08974 0.01407 99 11 H 1S 0.41231 -0.21923 -0.06362 0.12040 -0.19897 100 2S 0.00402 -0.14014 0.00893 0.04947 -0.01894 101 12 H 1S 0.01934 -0.01974 0.24648 -0.55758 0.14824 102 2S -0.01221 0.11676 -0.03708 0.04632 -0.05483 103 13 H 1S 0.03287 0.05790 -0.32280 0.51529 -0.12803 104 2S 0.05428 -0.12985 -0.05192 -0.10354 -0.07637 105 14 H 1S 0.26840 0.25017 -0.42370 -0.31035 -0.18561 106 2S 0.03017 -0.02158 0.03015 0.01110 0.01270 107 15 H 1S 0.00334 -0.52993 0.00918 0.14459 0.35485 108 2S 0.03516 0.07229 -0.01237 0.02016 -0.10003 109 16 H 1S -0.27043 0.33104 0.40068 0.21275 -0.04440 110 2S -0.04147 -0.01842 -0.04091 -0.07657 0.07599 96 97 98 99 100 V V V V V Eigenvalues -- 2.42127 2.49646 2.52059 2.53467 2.60311 1 1 C 1S 0.01246 -0.00976 -0.01521 -0.04451 0.01483 2 2S 0.00998 -0.00093 0.00439 -0.05673 -0.01902 3 2PX -0.04729 0.02991 0.08648 0.16429 -0.09796 4 2PY 0.04788 -0.01372 -0.02302 -0.06974 0.03968 5 2PZ -0.02270 -0.01021 -0.01210 -0.00785 0.00349 6 3S -0.30055 0.21470 0.38261 1.19895 -0.36275 7 3PX -0.17515 0.12969 0.18100 0.62116 -0.14791 8 3PY 0.10592 -0.02173 -0.13918 -0.21510 0.08398 9 3PZ 0.04941 0.03047 0.02193 0.05582 0.03314 10 4XX -0.36104 0.10128 0.13991 0.40117 0.00436 11 4YY 0.42316 -0.04727 -0.02647 -0.19701 -0.05696 12 4ZZ -0.03388 -0.08853 -0.14636 -0.31392 0.08768 13 4XY -0.07100 0.00200 -0.16431 -0.19613 0.31295 14 4XZ 0.13930 0.02434 -0.02160 0.11233 0.18418 15 4YZ -0.28269 0.01652 -0.00601 0.02840 -0.04545 16 2 C 1S -0.01492 0.01765 0.02245 0.06852 -0.06807 17 2S -0.00598 -0.00341 0.05312 0.06306 0.04816 18 2PX -0.09255 -0.00622 0.05618 0.00974 0.07956 19 2PY 0.02064 -0.03923 -0.05859 -0.15851 0.15463 20 2PZ 0.05403 -0.03382 -0.01867 -0.05611 0.11608 21 3S 0.21161 -0.41968 -0.60593 -1.78677 1.33799 22 3PX -0.16363 0.00195 0.17228 0.38340 0.24681 23 3PY 0.21305 -0.16978 -0.13060 -0.63228 0.40180 24 3PZ -0.18458 -0.14509 -0.16094 -0.46495 0.21402 25 4XX -0.08557 -0.05795 -0.21341 -0.30816 0.54110 26 4YY 0.20281 -0.10304 -0.03361 0.09043 -0.33694 27 4ZZ -0.12195 0.20421 0.25966 0.33714 -0.40382 28 4XY -0.28868 -0.02893 0.01128 0.10524 0.32096 29 4XZ 0.21138 -0.08241 -0.04926 -0.13781 0.45263 30 4YZ -0.01909 -0.06934 0.00704 -0.40465 0.15825 31 3 C 1S -0.01171 -0.02294 -0.00157 -0.06384 0.03803 32 2S 0.06399 0.00688 0.00737 -0.14373 -0.03357 33 2PX 0.08525 0.02863 -0.03088 0.02873 0.16089 34 2PY -0.05634 -0.07033 -0.00705 -0.08580 0.13457 35 2PZ 0.01155 -0.02853 -0.00131 -0.07554 0.09548 36 3S 0.31919 0.69567 0.05943 2.07003 -0.64771 37 3PX 0.02899 0.12220 -0.27598 0.19939 0.54691 38 3PY -0.43569 -0.29669 -0.07062 -0.61788 0.35160 39 3PZ 0.31227 -0.03020 0.05423 -0.09030 0.40718 40 4XX 0.00186 0.21236 -0.09557 0.61552 0.22820 41 4YY -0.38871 -0.04354 -0.09224 -0.41882 -0.26494 42 4ZZ 0.37429 -0.21025 0.18269 -0.32525 0.11678 43 4XY -0.18168 -0.15042 0.06938 0.12059 -0.39881 44 4XZ -0.27468 0.26458 0.15736 0.12600 -0.35744 45 4YZ 0.52865 0.06163 0.03772 0.27643 -0.36684 46 4 C 1S -0.00060 -0.00228 -0.00927 0.04728 0.00297 47 2S -0.11544 -0.10301 -0.00315 0.08887 0.03549 48 2PX -0.14002 0.11860 -0.03742 0.03156 0.12886 49 2PY -0.09029 -0.07795 0.06059 -0.12633 -0.05470 50 2PZ 0.11440 -0.00795 0.09056 0.04194 0.01444 51 3S -0.19494 0.16825 0.20038 -1.60380 0.06451 52 3PX 0.50413 0.63659 0.00399 0.62644 0.26093 53 3PY -0.08441 -0.12102 0.17017 -0.44132 -0.13047 54 3PZ -0.16540 -0.08929 0.05659 0.19924 -0.04971 55 4XX -0.25255 -0.22663 0.17392 0.01206 0.16059 56 4YY 0.11741 0.17720 0.32445 -0.27188 -0.15492 57 4ZZ 0.04221 0.03503 -0.50113 0.21820 -0.11542 58 4XY 0.03047 0.04487 0.22425 0.29662 0.22053 59 4XZ -0.29372 0.05780 0.36358 0.03878 0.04519 60 4YZ 0.00766 -0.27877 0.01307 0.28753 0.18221 61 5 C 1S -0.01553 0.04473 0.00086 -0.02505 0.01320 62 2S -0.03083 0.13803 0.05490 -0.26491 -0.15511 63 2PX 0.11193 0.04312 0.07054 -0.24002 -0.18813 64 2PY -0.02766 -0.04599 -0.06060 0.09660 0.12685 65 2PZ 0.03275 -0.00039 -0.02195 -0.00831 -0.02570 66 3S -0.04057 -1.42766 -0.05330 0.53279 -0.61504 67 3PX -0.34374 -0.44575 0.01120 -0.55300 -0.25281 68 3PY 0.29636 0.30974 -0.03037 0.25569 0.33626 69 3PZ 0.04105 -0.07387 0.00672 -0.03565 -0.16188 70 4XX 0.09290 -0.13407 0.30877 0.19666 0.16452 71 4YY -0.21757 -0.02462 0.08585 -0.19584 -0.19467 72 4ZZ 0.08375 0.34114 -0.35234 -0.16923 -0.02694 73 4XY 0.21772 0.21100 0.41065 0.16168 0.22380 74 4XZ -0.14865 -0.05438 0.67752 -0.23157 0.12723 75 4YZ -0.22774 0.32553 -0.12170 0.03984 0.19635 76 6 H 1S -0.06049 0.23387 -0.03588 0.02723 0.16340 77 2S -0.09712 -0.02007 0.05357 -0.24603 -0.19305 78 7 O 1S -0.00500 -0.04564 0.00061 -0.00020 -0.01448 79 2S -0.00309 -0.44025 0.04796 -0.16387 -0.32660 80 2PX -0.03636 -0.06969 -0.02274 0.08843 0.06858 81 2PY 0.01961 -0.02669 0.01527 -0.01238 -0.01472 82 2PZ 0.01515 0.02852 0.02699 -0.01657 -0.01522 83 3S 0.22327 1.67639 -0.07850 0.38576 0.91439 84 3PX -0.00744 0.07303 0.08610 -0.47314 -0.49011 85 3PY -0.01512 0.60897 -0.09335 0.00306 0.14847 86 3PZ -0.07749 -0.31413 -0.20622 0.14341 0.02236 87 4XX 0.09203 0.09066 0.08821 0.30259 0.36466 88 4YY -0.11488 -0.03107 -0.20055 -0.19999 -0.24905 89 4ZZ 0.02843 -0.25276 0.12404 -0.11708 -0.18673 90 4XY 0.23833 0.51246 0.22652 -0.21056 -0.02846 91 4XZ 0.02163 -0.59789 0.40101 -0.03642 -0.07059 92 4YZ 0.00005 -0.45077 -0.26564 0.17559 -0.07483 93 8 H 1S -0.11715 -1.06389 -0.05878 0.20720 -0.11958 94 2S 0.05231 0.06217 -0.01177 0.09410 0.08118 95 9 H 1S -0.04032 -0.26141 -0.07607 0.29357 0.13709 96 2S -0.02179 0.03899 0.06196 -0.22137 -0.10049 97 10 H 1S 0.46895 0.06756 0.06359 0.25159 0.00343 98 2S -0.04350 0.00853 -0.00396 -0.10417 -0.02010 99 11 H 1S -0.43494 0.11596 -0.08492 -0.00261 -0.11272 100 2S 0.09545 -0.04833 -0.02646 -0.08836 -0.02089 101 12 H 1S -0.08041 0.02623 0.04610 -0.15487 0.13185 102 2S 0.14596 -0.02776 0.01403 0.07832 -0.04322 103 13 H 1S 0.09224 -0.10809 -0.13021 -0.09336 0.16427 104 2S -0.11536 0.00387 0.04617 -0.08696 -0.10829 105 14 H 1S 0.09855 -0.02765 0.03008 -0.05284 -0.11851 106 2S -0.02134 0.01417 -0.04303 -0.01196 0.12343 107 15 H 1S 0.13718 0.02339 0.03791 0.07065 0.02329 108 2S -0.11591 -0.01199 -0.03574 -0.05753 -0.01042 109 16 H 1S -0.31847 0.01292 0.00915 0.03777 0.00384 110 2S 0.15758 0.00358 0.02468 0.00725 0.01430 101 102 103 104 105 V V V V V Eigenvalues -- 2.70126 2.84603 2.87940 3.02454 3.77161 1 1 C 1S 0.05941 0.02840 0.01039 -0.01389 -0.00274 2 2S 0.01787 0.08148 0.07921 -0.03337 0.06701 3 2PX -0.25139 -0.06317 -0.00063 0.02174 0.00684 4 2PY 0.12153 0.04385 0.00920 -0.01336 0.00823 5 2PZ 0.01181 0.01748 -0.00178 -0.00993 0.00197 6 3S -1.24538 -0.62670 -0.37732 0.32596 -0.04532 7 3PX -0.67660 -0.41685 -0.21688 0.20050 -0.06820 8 3PY 0.28959 0.00439 -0.03938 -0.02941 -0.07237 9 3PZ 0.05108 -0.05305 -0.03895 0.07930 0.01335 10 4XX -0.44695 -0.19584 -0.05903 0.06581 -0.03524 11 4YY 0.19080 0.14109 0.04405 -0.05047 -0.01191 12 4ZZ 0.37578 0.10032 0.02436 -0.05168 -0.02038 13 4XY 0.47870 0.09570 -0.03318 -0.01837 -0.00372 14 4XZ 0.06579 0.02434 -0.05195 0.02152 0.00793 15 4YZ 0.00588 0.00557 0.02395 -0.01532 0.00235 16 2 C 1S -0.02566 0.00075 -0.00330 -0.00611 -0.00739 17 2S 0.00154 -0.07839 -0.05522 0.00048 0.00134 18 2PX -0.28372 -0.12854 0.01716 0.03302 -0.00972 19 2PY 0.01121 -0.06369 -0.00376 0.02694 -0.01210 20 2PZ -0.05631 -0.03604 -0.00423 0.03595 0.01183 21 3S 0.65075 0.24780 0.33927 -0.05459 0.08078 22 3PX -0.99192 -0.35922 -0.13793 0.28194 0.07484 23 3PY 0.05516 0.12762 0.15674 -0.00719 0.08577 24 3PZ -0.15137 -0.20267 0.04129 -0.08134 -0.12317 25 4XX 0.55139 0.09750 -0.05853 0.00122 0.00375 26 4YY -0.35753 0.00149 0.04477 -0.04779 -0.02480 27 4ZZ -0.26805 -0.08107 0.03267 0.04311 -0.02176 28 4XY -0.64683 -0.33094 -0.04870 0.13786 0.00182 29 4XZ -0.22482 -0.13263 -0.07198 0.08178 -0.00484 30 4YZ -0.18657 -0.14008 0.07633 0.04389 -0.00141 31 3 C 1S -0.05464 0.02420 0.04154 -0.03922 -0.01081 32 2S 0.07367 0.15935 0.14573 0.16649 0.25347 33 2PX -0.02754 -0.15192 -0.11747 0.26213 0.03681 34 2PY -0.14550 0.01772 0.02946 -0.09413 0.00831 35 2PZ -0.07439 -0.06101 -0.00058 0.01722 -0.02146 36 3S 0.89856 -0.98254 -1.35505 0.87108 -0.13376 37 3PX -0.11149 -1.01091 -0.68630 0.55583 -0.27286 38 3PY -0.04448 -0.08768 0.29010 -0.28544 -0.00748 39 3PZ -0.16863 0.22688 0.05224 0.17472 0.18984 40 4XX 0.33348 -0.12608 -0.42623 0.19723 -0.13368 41 4YY -0.24858 -0.08539 0.29506 -0.12334 -0.09829 42 4ZZ -0.25244 0.21977 0.17959 -0.22976 -0.04002 43 4XY 0.21714 0.46776 0.12016 -0.44749 0.03881 44 4XZ 0.39866 0.11332 0.10944 0.03084 0.00632 45 4YZ 0.01116 0.19157 -0.04431 -0.01996 0.02222 46 4 C 1S 0.02705 -0.10471 -0.01855 0.04082 0.00081 47 2S -0.10510 -0.01357 -0.38281 0.05545 -0.10205 48 2PX -0.13078 0.24537 -0.45187 0.13690 0.05177 49 2PY -0.08947 0.23071 -0.17226 0.05254 0.04376 50 2PZ 0.08882 -0.19931 0.22319 -0.07164 -0.04491 51 3S -0.99350 3.58376 0.87033 -0.79160 0.91311 52 3PX -0.36159 0.52763 -0.86345 0.95051 0.37921 53 3PY -0.42199 0.90495 0.12062 -0.30356 -0.12911 54 3PZ 0.22771 -0.68488 0.12361 -0.06237 -0.03447 55 4XX -0.15326 0.67082 -0.10679 -0.65518 0.14222 56 4YY 0.06677 -0.37079 0.13423 0.50353 -0.00582 57 4ZZ 0.10478 -0.42778 -0.13209 0.32871 0.03212 58 4XY 0.11452 0.25406 -0.68409 0.44135 0.00418 59 4XZ 0.41981 -0.45442 0.40545 -0.00863 -0.02493 60 4YZ 0.00545 -0.28862 0.09140 -0.32454 0.02341 61 5 C 1S -0.03335 0.09252 0.01603 0.04599 -0.00624 62 2S 0.08559 -0.54252 -0.13355 -0.42057 0.06434 63 2PX -0.05216 0.00936 -0.82539 -0.25199 0.01602 64 2PY -0.14344 0.40888 0.02609 0.12917 -0.01902 65 2PZ 0.05529 -0.23932 0.20625 -0.00157 0.00764 66 3S 1.25640 -3.35116 -0.54178 -1.06646 -2.01722 67 3PX -0.28967 0.28612 -0.81883 -0.52639 -0.88262 68 3PY -0.25763 0.95688 0.39983 0.44989 0.97864 69 3PZ 0.23452 -0.61133 0.01057 -0.12689 -0.31943 70 4XX 0.14074 -0.50524 0.04451 -0.81419 -0.00260 71 4YY 0.06691 0.23436 -0.16043 0.64494 -0.02175 72 4ZZ -0.23863 0.42929 0.26008 0.39775 0.03242 73 4XY 0.16732 -0.09143 0.85503 0.29591 -0.05105 74 4XZ -0.16355 0.43655 -0.46410 0.18046 0.05933 75 4YZ -0.17633 0.36390 -0.05509 -0.30992 0.08653 76 6 H 1S -0.10629 0.06299 0.08552 -0.31882 0.01830 77 2S 0.04002 -0.10350 -0.14581 0.07428 -0.17750 78 7 O 1S 0.00994 -0.02627 -0.03228 -0.03654 -0.53437 79 2S 0.18447 -0.58411 -0.42491 -0.20702 -0.20950 80 2PX -0.02207 0.03223 0.00238 -0.11077 0.13823 81 2PY 0.00746 0.01813 0.06805 0.05892 -0.12571 82 2PZ 0.00150 -0.01965 -0.03806 -0.00479 0.03215 83 3S -0.52702 1.79604 1.50645 1.15527 5.70773 84 3PX 0.19460 -0.96442 -1.18022 -0.68558 -0.84211 85 3PY -0.11620 0.32568 0.12632 0.31723 0.54750 86 3PZ 0.01575 0.07893 0.23956 0.00768 -0.07791 87 4XX -0.09693 0.41364 0.67636 0.21779 -1.57948 88 4YY 0.01345 -0.11160 -0.38118 -0.01253 -1.81524 89 4ZZ 0.13277 -0.32299 -0.33112 -0.26384 -1.85003 90 4XY 0.03058 -0.41410 -0.37929 -0.64063 -0.07737 91 4XZ 0.04361 -0.01151 -0.07735 0.23773 -0.04538 92 4YZ 0.06761 -0.04645 0.17601 0.06190 -0.01215 93 8 H 1S 0.11409 -0.03775 0.19597 0.23445 0.05366 94 2S 0.01598 0.02435 0.22922 0.00195 -0.50976 95 9 H 1S -0.06546 0.02685 -0.13314 -0.23443 -0.01022 96 2S -0.04804 0.06631 0.03364 0.06223 -0.19036 97 10 H 1S 0.02592 0.15770 -0.05231 0.08416 0.08391 98 2S -0.13724 0.12375 0.02988 -0.03339 -0.05096 99 11 H 1S 0.10058 -0.08242 0.03617 0.00684 -0.02910 100 2S -0.08587 -0.03247 -0.01694 -0.04572 -0.07265 101 12 H 1S 0.08322 -0.03772 0.03092 0.02396 0.01298 102 2S -0.07466 0.12782 -0.02116 -0.00199 0.05664 103 13 H 1S 0.00552 0.00542 -0.03585 -0.03724 -0.02274 104 2S 0.00592 -0.08711 0.03564 -0.05344 -0.05710 105 14 H 1S -0.07615 -0.01655 0.02321 -0.00471 -0.00271 106 2S 0.00280 -0.08833 -0.05106 0.05067 -0.03540 107 15 H 1S -0.04763 0.04968 0.01373 -0.01501 0.01361 108 2S 0.03527 -0.01015 0.01540 -0.02731 -0.01809 109 16 H 1S -0.02202 0.00500 0.03425 -0.02202 0.01147 110 2S 0.03474 0.04328 0.01961 0.02795 0.04142 106 107 108 109 110 V V V V V Eigenvalues -- 4.12177 4.18127 4.30643 4.41298 4.51758 1 1 C 1S -0.19168 0.26033 -0.32672 -0.14217 -0.13292 2 2S 1.19560 -1.48400 1.80430 0.81297 0.77676 3 2PX 0.02644 -0.01143 -0.06816 -0.05973 -0.04967 4 2PY -0.01106 0.01587 0.01579 0.01894 0.03327 5 2PZ 0.00134 0.00699 -0.00832 0.00477 0.00899 6 3S 0.59337 -1.15971 1.98938 1.03442 1.24272 7 3PX -0.13045 0.02401 0.09436 0.10857 0.21010 8 3PY 0.04557 -0.05873 0.00170 0.02683 -0.11239 9 3PZ 0.00148 -0.00789 0.05336 -0.00424 -0.02499 10 4XX -0.68660 0.91294 -1.30531 -0.65597 -0.65125 11 4YY -0.74492 0.98549 -1.22969 -0.55032 -0.52205 12 4ZZ -0.75616 1.00344 -1.22188 -0.51651 -0.47335 13 4XY -0.05082 0.04923 0.05167 0.07863 0.07796 14 4XZ -0.01128 0.01202 0.01576 0.00739 0.00037 15 4YZ -0.00803 -0.00292 0.01057 -0.01029 -0.02381 16 2 C 1S -0.20592 0.23055 0.07285 0.24573 0.31516 17 2S 1.20224 -1.25317 -0.50043 -1.20475 -1.71986 18 2PX 0.00824 0.04695 -0.10966 -0.00757 -0.01245 19 2PY 0.02053 -0.01310 0.00369 0.02984 0.08295 20 2PZ 0.01698 0.01062 -0.01105 0.00606 0.04380 21 3S 0.63981 -0.98024 -0.26705 -1.76723 -2.59796 22 3PX -0.14300 -0.15727 0.38745 -0.16041 0.00335 23 3PY -0.02370 0.05230 0.05382 -0.03960 -0.20200 24 3PZ -0.09745 -0.09332 0.04637 -0.01370 -0.10008 25 4XX -0.70252 0.77950 0.40897 0.97218 1.35796 26 4YY -0.75308 0.84880 0.26164 0.90446 1.23838 27 4ZZ -0.79918 0.88232 0.25890 0.87727 1.18297 28 4XY -0.00092 0.04513 -0.15634 -0.06226 0.05123 29 4XZ 0.02116 -0.00843 -0.06464 -0.01603 0.08533 30 4YZ 0.03790 -0.02253 -0.04346 -0.01296 0.08393 31 3 C 1S -0.21378 0.06832 0.30624 0.07380 -0.33632 32 2S 1.22339 -0.35752 -1.49415 -0.55407 1.83280 33 2PX 0.02629 0.10080 -0.00721 0.07927 -0.03794 34 2PY -0.02478 0.00158 -0.00959 -0.01514 0.09409 35 2PZ -0.01880 0.00738 -0.01646 0.01479 0.04434 36 3S 0.71832 -0.32970 -1.78032 -0.26315 2.70330 37 3PX -0.06910 -0.39763 0.09707 -0.18886 0.00112 38 3PY -0.08542 -0.07378 -0.00619 -0.20378 -0.17455 39 3PZ 0.07142 0.04159 0.06610 -0.11990 -0.12566 40 4XX -0.71554 0.27645 1.08475 0.45573 -1.46305 41 4YY -0.75936 0.23709 1.09095 0.33292 -1.32779 42 4ZZ -0.81735 0.24142 1.14365 0.25078 -1.25607 43 4XY -0.01499 -0.10719 0.01643 -0.16949 -0.02149 44 4XZ 0.05057 -0.02429 0.00292 -0.03637 -0.08997 45 4YZ 0.04740 -0.02201 0.00071 -0.05641 -0.07620 46 4 C 1S -0.25732 -0.16125 0.12062 -0.33042 0.14573 47 2S 1.65229 0.97720 -0.61541 1.87110 -0.93980 48 2PX 0.02569 0.17237 0.17260 -0.12302 -0.01496 49 2PY 0.03433 0.05359 0.06596 -0.16278 0.08061 50 2PZ -0.01694 -0.06740 -0.09293 0.14615 -0.03913 51 3S 0.68457 0.79895 -0.53786 2.05165 -1.11896 52 3PX 0.06626 -0.15599 -0.15287 0.08736 0.26758 53 3PY 0.05884 0.07146 -0.11670 0.24759 -0.11150 54 3PZ -0.06147 -0.03468 0.11378 -0.20584 0.01157 55 4XX -0.93563 -0.58257 0.44606 -1.55113 0.82238 56 4YY -0.97070 -0.56426 0.47633 -1.29186 0.59468 57 4ZZ -0.98788 -0.58788 0.48973 -1.28551 0.54908 58 4XY -0.03852 0.09387 0.16114 -0.07362 -0.05672 59 4XZ -0.01184 -0.04990 -0.08327 0.15675 -0.04413 60 4YZ -0.01600 -0.05288 -0.07248 0.09369 0.01032 61 5 C 1S -0.19731 -0.29164 -0.20120 0.22968 -0.03212 62 2S 1.41292 1.93236 1.14517 -1.27762 0.24864 63 2PX -0.14672 -0.10712 0.04468 -0.13779 0.05288 64 2PY 0.00102 0.05874 0.09852 -0.19036 0.06404 65 2PZ 0.04042 -0.01086 -0.06386 0.13356 -0.06098 66 3S 0.14130 0.36920 0.79507 -1.35813 0.27468 67 3PX 0.05540 -0.19205 -0.44527 0.58220 0.05429 68 3PY 0.05224 0.20678 0.17685 -0.04312 -0.03385 69 3PZ -0.03907 -0.03988 0.00351 -0.08984 0.02430 70 4XX -0.86609 -1.36424 -1.00090 1.19995 -0.20775 71 4YY -0.78797 -1.13949 -0.76482 0.93208 -0.18799 72 4ZZ -0.74428 -1.10241 -0.75917 0.88251 -0.15048 73 4XY 0.07919 0.08045 0.00487 0.05490 -0.04741 74 4XZ -0.01441 0.04256 0.08591 -0.15708 0.06614 75 4YZ 0.00035 0.01215 0.02684 -0.10594 0.07544 76 6 H 1S 0.10069 0.11475 0.04004 -0.05455 0.03704 77 2S -0.13840 -0.28324 -0.29461 0.26834 -0.02623 78 7 O 1S 0.00892 -0.02427 -0.02054 -0.00210 0.02425 79 2S -0.02369 -0.10982 -0.11049 0.11527 0.01246 80 2PX -0.05863 -0.06277 -0.03273 0.04501 -0.01722 81 2PY 0.02484 0.03355 0.01964 -0.02214 0.00803 82 2PZ 0.00193 -0.00043 -0.00413 0.00384 0.00337 83 3S -0.04472 0.47799 0.45483 -0.21322 -0.29565 84 3PX -0.09957 -0.31105 -0.26465 0.23218 0.04453 85 3PY 0.06739 0.14777 0.13024 -0.14215 -0.01811 86 3PZ -0.01183 -0.00747 0.00383 0.00392 -0.01268 87 4XX 0.16159 0.16260 0.11417 -0.21594 0.10601 88 4YY 0.05506 -0.04890 -0.04099 -0.04223 0.08239 89 4ZZ 0.00166 -0.13776 -0.11514 0.04973 0.07490 90 4XY -0.10059 -0.17144 -0.12578 0.13081 -0.00297 91 4XZ 0.00586 0.00313 -0.00498 0.01831 -0.00608 92 4YZ -0.00902 -0.02023 -0.02123 0.03499 -0.00979 93 8 H 1S -0.01431 -0.01772 -0.02153 0.04396 -0.01439 94 2S 0.00666 0.01086 0.03813 -0.06453 0.01017 95 9 H 1S 0.10617 0.04327 -0.06484 0.10192 -0.01038 96 2S -0.17643 -0.13585 0.07088 -0.27308 0.09624 97 10 H 1S 0.09066 0.00372 -0.02521 -0.04294 0.00106 98 2S -0.14964 0.09499 0.36350 0.18236 -0.36547 99 11 H 1S 0.07852 -0.03573 -0.06410 0.00908 0.00209 100 2S -0.25466 0.00113 0.37638 0.07615 -0.33952 101 12 H 1S 0.08356 -0.05859 -0.01682 -0.01923 -0.00516 102 2S -0.18720 0.28136 0.07313 0.31179 0.33875 103 13 H 1S 0.09471 -0.06131 -0.03736 0.01247 -0.00759 104 2S -0.25711 0.20249 0.05523 0.28898 0.35618 105 14 H 1S 0.07779 -0.07770 0.04790 0.01842 0.00807 106 2S -0.20531 0.23588 -0.30180 -0.14726 -0.18189 107 15 H 1S 0.06560 -0.06938 0.05512 0.00465 -0.01027 108 2S -0.17273 0.27057 -0.40881 -0.15094 -0.10772 109 16 H 1S 0.06622 -0.06838 0.05630 0.00236 -0.01034 110 2S -0.17969 0.28160 -0.37796 -0.18960 -0.11109 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05067 2 2S -0.05323 0.30000 3 2PX 0.00081 0.00044 0.38818 4 2PY -0.00036 -0.00077 0.00696 0.39699 5 2PZ -0.00014 -0.00036 0.00160 -0.00011 0.40025 6 3S -0.17950 0.28020 0.02752 -0.00511 0.00373 7 3PX -0.00102 -0.00088 0.18503 0.00366 0.00164 8 3PY 0.00009 -0.00055 -0.00169 0.18484 -0.00134 9 3PZ -0.00032 -0.00028 -0.00082 -0.00072 0.18705 10 4XX -0.01672 -0.00394 0.00563 -0.01331 -0.00382 11 4YY -0.01818 -0.00073 -0.00265 0.01308 -0.01354 12 4ZZ -0.01861 0.00013 -0.00948 0.00313 0.01764 13 4XY -0.00105 0.00235 -0.01402 -0.00575 -0.00597 14 4XZ -0.00017 0.00041 -0.00420 -0.00593 -0.01372 15 4YZ 0.00007 -0.00008 -0.00607 -0.01525 0.00515 16 2 C 1S 0.01076 -0.01991 -0.05907 0.02421 0.00180 17 2S -0.01992 0.03304 0.12385 -0.05191 -0.00440 18 2PX 0.06023 -0.11974 -0.26206 0.11802 0.01328 19 2PY -0.02855 0.05764 0.12131 -0.04274 -0.00389 20 2PZ -0.00419 0.00888 0.01529 -0.00485 0.00782 21 3S 0.00469 0.00375 0.09580 -0.03425 -0.00011 22 3PX 0.01416 -0.03751 -0.11071 0.05989 0.01191 23 3PY -0.00746 0.01883 0.04597 -0.02210 -0.00289 24 3PZ -0.00145 0.00345 0.00404 -0.00010 -0.00033 25 4XX -0.00565 0.00986 0.00208 -0.00858 -0.00103 26 4YY 0.00099 -0.00272 -0.00276 0.00849 -0.00166 27 4ZZ 0.00233 -0.00507 -0.00702 0.00279 0.00261 28 4XY 0.00370 -0.00681 -0.00908 -0.00474 -0.00007 29 4XZ 0.00030 -0.00049 -0.00147 0.00006 -0.01054 30 4YZ -0.00011 0.00011 -0.00099 -0.00158 0.00411 31 3 C 1S -0.00323 0.00593 0.01168 0.00460 0.00504 32 2S 0.00615 -0.01249 -0.02751 -0.00589 -0.00935 33 2PX -0.01204 0.02673 0.04242 0.00006 0.01297 34 2PY 0.00097 -0.00135 0.01207 -0.00745 0.00921 35 2PZ -0.00142 0.00403 0.01805 0.00716 -0.01281 36 3S 0.00791 -0.01644 -0.03798 -0.05525 -0.03623 37 3PX -0.00688 0.01012 0.02011 -0.00424 0.00758 38 3PY 0.00271 -0.00263 0.00482 0.00459 0.01226 39 3PZ 0.00040 -0.00021 0.01056 0.01294 -0.01140 40 4XX -0.00214 0.00401 0.01034 -0.00144 0.00155 41 4YY 0.00068 -0.00162 -0.00447 0.00149 0.00007 42 4ZZ 0.00055 -0.00130 -0.00272 0.00070 -0.00059 43 4XY 0.00059 -0.00117 -0.00146 -0.00060 -0.00017 44 4XZ -0.00031 0.00061 0.00242 -0.00030 -0.00023 45 4YZ 0.00030 -0.00065 -0.00169 0.00069 -0.00001 46 4 C 1S 0.00251 -0.00611 -0.01037 0.00205 -0.00130 47 2S -0.00623 0.01250 0.02477 -0.00570 0.00148 48 2PX 0.01059 -0.02194 -0.03962 0.00759 -0.00392 49 2PY -0.00219 0.00581 0.00731 0.00497 0.00225 50 2PZ 0.00131 -0.00124 -0.00425 0.00300 0.00498 51 3S -0.00790 0.02220 0.04649 0.00068 0.01719 52 3PX 0.00347 -0.01098 -0.01636 -0.01087 -0.00027 53 3PY -0.00077 0.00351 0.00742 0.00608 0.00713 54 3PZ 0.00133 -0.00218 -0.00532 0.00245 -0.00034 55 4XX 0.00044 -0.00080 -0.00247 0.00064 -0.00045 56 4YY -0.00008 -0.00007 0.00071 -0.00020 0.00035 57 4ZZ -0.00007 -0.00024 0.00048 -0.00023 -0.00009 58 4XY 0.00038 -0.00092 -0.00220 0.00091 -0.00019 59 4XZ 0.00026 -0.00045 -0.00184 0.00023 0.00051 60 4YZ 0.00010 -0.00023 -0.00061 0.00048 -0.00019 61 5 C 1S -0.00080 0.00164 0.00319 -0.00124 0.00133 62 2S 0.00182 -0.00382 -0.00722 0.00219 -0.00308 63 2PX -0.00062 0.00165 -0.00015 -0.00114 0.00383 64 2PY 0.00023 0.00002 -0.00460 0.00193 0.00329 65 2PZ 0.00447 -0.00810 -0.02626 0.00788 0.00202 66 3S 0.00331 -0.00716 -0.01949 0.01160 -0.01305 67 3PX 0.00015 0.00021 -0.00318 0.00174 0.00379 68 3PY -0.00032 0.00019 -0.00066 -0.00324 0.00325 69 3PZ 0.00353 -0.00587 -0.02315 0.00803 -0.00013 70 4XX -0.00052 0.00104 0.00201 -0.00036 0.00001 71 4YY 0.00012 -0.00031 -0.00062 -0.00010 -0.00017 72 4ZZ 0.00017 -0.00029 -0.00078 0.00014 0.00009 73 4XY 0.00011 -0.00024 -0.00027 -0.00020 -0.00031 74 4XZ -0.00014 0.00014 0.00063 -0.00039 -0.00011 75 4YZ -0.00014 0.00027 0.00046 -0.00000 0.00016 76 6 H 1S 0.00036 -0.00098 -0.00149 -0.00003 -0.00064 77 2S 0.00131 -0.00216 -0.00579 -0.00015 0.00105 78 7 O 1S 0.00046 -0.00074 -0.00188 0.00034 -0.00037 79 2S -0.00100 0.00163 0.00347 0.00005 0.00054 80 2PX 0.00115 -0.00269 -0.00340 -0.00006 -0.00222 81 2PY -0.00125 0.00285 0.00854 -0.00224 -0.00022 82 2PZ -0.00223 0.00323 0.01206 -0.00433 -0.00223 83 3S -0.00290 0.00564 0.01563 -0.00544 0.00356 84 3PX 0.00078 -0.00216 -0.00366 0.00113 -0.00244 85 3PY -0.00133 0.00279 0.00899 -0.00264 -0.00017 86 3PZ -0.00194 0.00294 0.01150 -0.00409 -0.00181 87 4XX 0.00013 -0.00032 -0.00064 0.00024 -0.00025 88 4YY -0.00006 0.00005 0.00003 0.00012 -0.00013 89 4ZZ 0.00012 -0.00029 -0.00101 0.00047 -0.00007 90 4XY 0.00002 -0.00010 -0.00003 -0.00001 -0.00019 91 4XZ -0.00017 0.00033 0.00087 -0.00019 -0.00001 92 4YZ -0.00004 0.00002 0.00007 -0.00007 -0.00005 93 8 H 1S 0.00083 -0.00142 -0.00297 0.00063 -0.00045 94 2S 0.00137 -0.00266 -0.00633 0.00055 -0.00149 95 9 H 1S -0.00007 -0.00020 0.00283 -0.00426 0.00215 96 2S 0.00182 -0.00377 -0.00413 0.00086 0.00357 97 10 H 1S 0.00426 -0.00855 -0.01498 -0.00443 0.00286 98 2S 0.00218 -0.00592 -0.01098 0.01423 -0.00028 99 11 H 1S 0.00478 -0.00950 -0.01419 0.00244 -0.00981 100 2S 0.00240 -0.00613 -0.01372 0.00793 0.00891 101 12 H 1S 0.00856 -0.02014 -0.01864 0.02662 -0.00822 102 2S 0.01053 -0.02198 -0.03677 0.05404 -0.01990 103 13 H 1S 0.00870 -0.02046 -0.02527 0.01054 0.02048 104 2S 0.01031 -0.02153 -0.04836 0.01755 0.04254 105 14 H 1S -0.05299 0.10230 -0.17215 -0.15829 -0.12387 106 2S -0.00829 0.02606 -0.15308 -0.13943 -0.10930 107 15 H 1S -0.05278 0.10101 -0.07374 0.02774 0.25181 108 2S -0.00750 0.02453 -0.06503 0.02389 0.22226 109 16 H 1S -0.05272 0.10108 -0.00011 0.23636 -0.11720 110 2S -0.00762 0.02490 0.00078 0.20908 -0.10451 6 7 8 9 10 6 3S 0.28306 7 3PX 0.01680 0.09125 8 3PY -0.00573 -0.00177 0.08711 9 3PZ 0.00084 -0.00026 -0.00100 0.08808 10 4XX -0.00290 0.00207 -0.00607 -0.00181 0.00103 11 4YY -0.00002 -0.00113 0.00615 -0.00624 -0.00032 12 4ZZ 0.00097 -0.00430 0.00151 0.00823 -0.00029 13 4XY 0.00170 -0.00661 -0.00264 -0.00278 0.00008 14 4XZ 0.00005 -0.00215 -0.00273 -0.00643 0.00029 15 4YZ -0.00034 -0.00287 -0.00700 0.00243 0.00040 16 2 C 1S 0.00504 -0.01310 0.00549 0.00043 -0.00515 17 2S 0.00682 0.03827 -0.01676 -0.00180 0.00900 18 2PX -0.14467 -0.13642 0.06067 0.00555 -0.00161 19 2PY 0.07273 0.05491 -0.02494 -0.00544 0.00794 20 2PZ 0.01290 0.00318 -0.00532 0.00231 0.00075 21 3S -0.03181 0.01838 -0.00579 0.00130 0.00846 22 3PX -0.04744 -0.05771 0.03001 0.00541 -0.00117 23 3PY 0.02335 0.01856 -0.01191 -0.00251 0.00375 24 3PZ 0.00549 0.00009 -0.00105 -0.00112 0.00027 25 4XX 0.01190 0.00164 -0.00468 -0.00064 0.00016 26 4YY -0.00376 -0.00138 0.00401 -0.00036 -0.00045 27 4ZZ -0.00628 -0.00334 0.00188 0.00101 -0.00012 28 4XY -0.00755 -0.00473 -0.00215 0.00010 0.00028 29 4XZ -0.00026 -0.00078 -0.00006 -0.00518 0.00016 30 4YZ 0.00007 -0.00044 -0.00070 0.00167 0.00020 31 3 C 1S 0.01101 0.00725 0.00319 0.00361 -0.00149 32 2S -0.02067 -0.01648 -0.00434 -0.00641 0.00251 33 2PX 0.06003 0.03239 -0.00833 0.00770 -0.00651 34 2PY -0.01697 0.01367 -0.00432 0.01515 -0.00323 35 2PZ -0.00033 0.01808 0.01045 -0.01652 -0.00351 36 3S -0.02000 -0.01935 -0.02799 -0.01890 0.00376 37 3PX 0.02093 0.01226 -0.00434 0.00475 -0.00246 38 3PY -0.01087 0.00524 0.00225 0.01043 -0.00170 39 3PZ -0.00500 0.00729 0.00965 -0.00952 -0.00160 40 4XX 0.00533 0.00456 -0.00074 0.00052 0.00013 41 4YY -0.00237 -0.00212 0.00046 0.00085 -0.00017 42 4ZZ -0.00253 -0.00095 0.00089 -0.00073 -0.00004 43 4XY -0.00326 -0.00185 0.00021 0.00007 0.00030 44 4XZ -0.00029 -0.00007 -0.00001 0.00017 0.00030 45 4YZ -0.00083 -0.00101 0.00071 -0.00059 0.00013 46 4 C 1S -0.00802 -0.00525 0.00092 -0.00006 0.00045 47 2S 0.02367 0.01506 -0.00365 -0.00006 -0.00087 48 2PX -0.06178 -0.02908 0.01552 0.00215 0.00214 49 2PY -0.00740 -0.00708 0.00809 0.00022 -0.00076 50 2PZ -0.02562 -0.01823 0.00613 0.00599 0.00041 51 3S 0.03729 0.02598 -0.00314 0.00678 -0.00089 52 3PX -0.02794 -0.01386 -0.00069 0.00199 0.00147 53 3PY -0.00609 -0.00418 0.00565 0.00348 0.00005 54 3PZ -0.02183 -0.01567 0.00595 0.00243 0.00063 55 4XX -0.00138 -0.00178 0.00041 -0.00044 0.00012 56 4YY -0.00064 0.00024 -0.00015 0.00058 -0.00003 57 4ZZ 0.00025 0.00076 -0.00023 -0.00014 0.00001 58 4XY -0.00231 -0.00185 0.00102 -0.00017 0.00012 59 4XZ -0.00089 -0.00155 -0.00001 0.00062 0.00007 60 4YZ -0.00058 -0.00046 0.00037 -0.00026 -0.00003 61 5 C 1S 0.00530 0.00253 -0.00214 0.00068 -0.00021 62 2S -0.01141 -0.00555 0.00471 -0.00199 0.00056 63 2PX 0.00702 -0.00310 -0.00665 0.00373 -0.00011 64 2PY -0.00833 -0.01054 0.00319 0.00200 0.00034 65 2PZ -0.04048 -0.03044 0.01307 0.00443 0.00118 66 3S -0.01567 -0.01150 0.01034 -0.00795 0.00026 67 3PX -0.00162 -0.00457 -0.00036 0.00222 0.00034 68 3PY -0.00637 -0.00655 -0.00011 0.00253 0.00043 69 3PZ -0.02568 -0.02276 0.00918 0.00231 0.00059 70 4XX 0.00311 0.00163 -0.00090 -0.00008 -0.00012 71 4YY -0.00029 -0.00017 -0.00004 -0.00006 0.00004 72 4ZZ -0.00144 -0.00096 0.00038 0.00012 0.00004 73 4XY -0.00010 0.00037 0.00005 -0.00030 0.00003 74 4XZ 0.00197 0.00140 -0.00065 -0.00024 -0.00002 75 4YZ 0.00042 0.00011 -0.00013 0.00007 -0.00003 76 6 H 1S -0.00078 -0.00060 0.00064 -0.00093 0.00019 77 2S -0.00195 -0.00186 -0.00004 0.00084 0.00009 78 7 O 1S -0.00311 -0.00186 0.00046 -0.00054 0.00009 79 2S 0.00659 0.00334 -0.00115 0.00095 -0.00020 80 2PX -0.00647 0.00105 0.00414 -0.00268 0.00027 81 2PY 0.01438 0.00903 -0.00719 -0.00126 -0.00039 82 2PZ 0.02420 0.02014 -0.00512 -0.00336 -0.00060 83 3S 0.01475 0.01094 -0.00373 0.00285 -0.00056 84 3PX -0.00291 0.00090 0.00274 -0.00243 0.00016 85 3PY 0.01320 0.00937 -0.00585 -0.00106 -0.00042 86 3PZ 0.02102 0.01790 -0.00495 -0.00300 -0.00050 87 4XX -0.00057 -0.00022 0.00025 -0.00014 0.00003 88 4YY 0.00069 0.00024 -0.00031 -0.00017 -0.00001 89 4ZZ -0.00130 -0.00112 0.00043 0.00002 0.00004 90 4XY -0.00006 0.00029 0.00013 -0.00017 -0.00000 91 4XZ 0.00122 0.00078 -0.00041 -0.00007 -0.00005 92 4YZ 0.00035 0.00033 0.00005 -0.00007 -0.00000 93 8 H 1S -0.00502 -0.00262 0.00084 -0.00031 0.00017 94 2S -0.00729 -0.00419 0.00143 -0.00074 0.00024 95 9 H 1S 0.00097 0.00328 -0.00362 0.00347 0.00025 96 2S -0.00588 -0.00066 -0.00094 0.00482 0.00012 97 10 H 1S -0.01922 -0.00600 -0.00548 0.01050 -0.00055 98 2S -0.01467 -0.00394 0.00376 0.00908 -0.00178 99 11 H 1S -0.02108 -0.00173 0.00634 -0.01154 -0.00054 100 2S -0.01179 0.00125 0.00838 -0.00229 -0.00146 101 12 H 1S -0.03824 -0.01570 0.01688 -0.00102 -0.00195 102 2S -0.03258 -0.01870 0.02673 -0.00564 -0.00423 103 13 H 1S -0.03877 -0.01819 0.01143 0.01002 0.00140 104 2S -0.02986 -0.02125 0.01237 0.01880 -0.00102 105 14 H 1S 0.08610 -0.08349 -0.07128 -0.05716 0.00332 106 2S 0.01220 -0.07514 -0.06232 -0.05042 0.00402 107 15 H 1S 0.09349 -0.03449 0.01320 0.11781 -0.00556 108 2S 0.01946 -0.02968 0.01205 0.10358 -0.00426 109 16 H 1S 0.09258 -0.00011 0.11032 -0.05489 -0.00830 110 2S 0.01889 0.00062 0.09753 -0.04814 -0.00710 11 12 13 14 15 11 4YY 0.00125 12 4ZZ -0.00028 0.00125 13 4XY -0.00004 0.00006 0.00090 14 4XZ 0.00034 -0.00064 0.00047 0.00089 15 4YZ -0.00070 0.00029 0.00038 -0.00001 0.00081 16 2 C 1S 0.00075 0.00207 0.00364 0.00042 -0.00013 17 2S -0.00245 -0.00474 -0.00667 -0.00066 0.00016 18 2PX 0.00227 0.00709 0.00822 0.00076 0.00025 19 2PY -0.00934 -0.00281 0.00468 -0.00004 0.00163 20 2PZ 0.00186 -0.00342 0.00006 0.01023 -0.00474 21 3S -0.00230 -0.00408 -0.00583 -0.00057 -0.00018 22 3PX 0.00113 0.00343 0.00332 -0.00005 -0.00022 23 3PY -0.00429 -0.00126 0.00244 0.00022 0.00088 24 3PZ 0.00099 -0.00161 0.00015 0.00474 -0.00223 25 4XX -0.00038 -0.00010 0.00040 0.00023 0.00027 26 4YY 0.00074 -0.00009 -0.00027 0.00029 -0.00053 27 4ZZ -0.00008 0.00048 0.00006 -0.00057 0.00029 28 4XY -0.00017 0.00009 0.00045 0.00030 0.00029 29 4XZ 0.00032 -0.00050 0.00034 0.00068 -0.00022 30 4YZ -0.00051 0.00029 0.00029 -0.00027 0.00030 31 3 C 1S 0.00041 0.00008 -0.00121 -0.00112 -0.00021 32 2S -0.00087 -0.00026 0.00268 0.00234 0.00053 33 2PX 0.00261 0.00092 -0.00454 -0.00473 -0.00062 34 2PY 0.00222 0.00036 -0.00162 -0.00231 0.00069 35 2PZ 0.00171 0.00093 -0.00231 -0.00129 0.00032 36 3S -0.00161 -0.00149 0.00448 0.00409 0.00218 37 3PX 0.00100 0.00035 -0.00233 -0.00225 -0.00013 38 3PY 0.00105 0.00058 -0.00119 -0.00153 0.00013 39 3PZ 0.00135 0.00008 -0.00139 -0.00054 -0.00039 40 4XX -0.00020 -0.00020 -0.00034 -0.00009 -0.00014 41 4YY 0.00031 0.00002 -0.00003 0.00010 -0.00009 42 4ZZ -0.00004 0.00018 0.00009 -0.00019 0.00018 43 4XY -0.00004 -0.00010 0.00004 0.00023 -0.00002 44 4XZ -0.00017 -0.00012 0.00001 -0.00004 -0.00001 45 4YZ -0.00010 0.00009 0.00003 -0.00006 0.00007 46 4 C 1S -0.00003 -0.00007 0.00034 0.00043 0.00014 47 2S -0.00014 -0.00027 -0.00095 -0.00084 -0.00028 48 2PX -0.00039 0.00006 0.00212 0.00178 0.00044 49 2PY 0.00004 -0.00000 -0.00085 -0.00057 -0.00056 50 2PZ -0.00049 0.00008 0.00026 -0.00041 0.00006 51 3S -0.00102 0.00020 -0.00152 -0.00194 -0.00034 52 3PX -0.00076 -0.00000 0.00110 0.00067 0.00079 53 3PY -0.00037 0.00006 -0.00040 -0.00032 -0.00038 54 3PZ -0.00042 -0.00017 0.00043 0.00001 -0.00007 55 4XX -0.00004 0.00001 0.00014 0.00014 -0.00001 56 4YY 0.00005 -0.00003 -0.00005 -0.00003 -0.00001 57 4ZZ 0.00000 0.00001 -0.00002 -0.00002 0.00003 58 4XY -0.00004 0.00001 0.00010 0.00011 -0.00002 59 4XZ -0.00003 0.00001 0.00010 0.00002 -0.00000 60 4YZ 0.00003 0.00003 -0.00002 -0.00002 0.00000 61 5 C 1S 0.00007 -0.00001 -0.00019 -0.00028 0.00001 62 2S -0.00020 -0.00004 0.00048 0.00065 -0.00001 63 2PX 0.00007 0.00018 -0.00013 -0.00035 0.00007 64 2PY -0.00043 0.00003 0.00035 -0.00011 -0.00004 65 2PZ -0.00063 0.00010 0.00132 0.00077 -0.00016 66 3S 0.00049 -0.00012 0.00077 0.00101 -0.00033 67 3PX -0.00036 0.00024 0.00034 -0.00009 0.00012 68 3PY -0.00047 -0.00004 0.00019 0.00001 0.00007 69 3PZ -0.00012 0.00007 0.00100 0.00070 -0.00025 70 4XX 0.00006 -0.00001 -0.00012 -0.00008 -0.00003 71 4YY -0.00001 -0.00000 0.00005 0.00003 0.00002 72 4ZZ -0.00003 0.00001 0.00005 0.00001 0.00001 73 4XY -0.00001 -0.00000 0.00004 0.00004 0.00002 74 4XZ 0.00002 0.00000 -0.00002 -0.00001 0.00002 75 4YZ 0.00001 0.00000 -0.00004 -0.00003 -0.00001 76 6 H 1S -0.00014 -0.00003 0.00021 0.00010 0.00008 77 2S -0.00005 0.00008 0.00032 0.00003 0.00017 78 7 O 1S 0.00003 0.00004 0.00014 0.00008 0.00005 79 2S 0.00001 -0.00003 -0.00029 -0.00016 -0.00010 80 2PX -0.00015 -0.00006 0.00040 0.00025 0.00013 81 2PY 0.00048 0.00010 -0.00048 -0.00011 0.00000 82 2PZ 0.00024 -0.00008 -0.00057 -0.00033 0.00007 83 3S -0.00005 -0.00025 -0.00093 -0.00054 -0.00018 84 3PX -0.00006 0.00001 0.00031 0.00016 0.00010 85 3PY 0.00040 0.00003 -0.00051 -0.00017 -0.00001 86 3PZ 0.00020 -0.00006 -0.00052 -0.00030 0.00010 87 4XX -0.00000 0.00001 0.00003 0.00003 0.00001 88 4YY 0.00003 0.00002 -0.00000 -0.00000 0.00000 89 4ZZ -0.00001 0.00001 0.00005 0.00002 0.00000 90 4XY 0.00001 -0.00000 0.00001 0.00001 0.00001 91 4XZ 0.00002 -0.00000 -0.00005 -0.00003 -0.00000 92 4YZ -0.00001 -0.00000 0.00000 -0.00001 0.00000 93 8 H 1S 0.00002 0.00004 0.00019 0.00019 0.00004 94 2S 0.00002 0.00003 0.00036 0.00030 0.00008 95 9 H 1S -0.00015 -0.00010 0.00022 -0.00010 0.00025 96 2S 0.00025 -0.00001 0.00017 0.00010 0.00007 97 10 H 1S 0.00133 -0.00022 0.00046 0.00025 0.00013 98 2S 0.00270 -0.00037 -0.00067 0.00014 -0.00100 99 11 H 1S 0.00030 0.00094 0.00042 0.00005 0.00103 100 2S -0.00007 0.00214 -0.00033 -0.00187 0.00137 101 12 H 1S 0.00641 -0.00149 -0.00543 0.00273 -0.00333 102 2S 0.00749 -0.00103 -0.00366 0.00283 -0.00411 103 13 H 1S -0.00169 0.00323 -0.00155 -0.00738 0.00335 104 2S -0.00193 0.00510 -0.00022 -0.00730 0.00353 105 14 H 1S -0.00008 -0.00226 0.01144 0.00889 0.00695 106 2S -0.00046 -0.00237 0.00998 0.00810 0.00614 107 15 H 1S -0.00716 0.01380 -0.00070 -0.00885 0.00360 108 2S -0.00664 0.01221 -0.00124 -0.00876 0.00367 109 16 H 1S 0.01240 -0.00298 -0.00120 0.00097 -0.01085 110 2S 0.01163 -0.00319 -0.00218 0.00116 -0.00994 16 17 18 19 20 16 2 C 1S 2.05100 17 2S -0.05437 0.30628 18 2PX -0.00250 -0.00057 0.38102 19 2PY 0.00246 0.00090 0.00007 0.39263 20 2PZ 0.00141 -0.00084 -0.00636 -0.00717 0.40047 21 3S -0.18463 0.28162 0.04065 -0.00005 0.00641 22 3PX -0.00122 0.00069 0.15938 0.00047 -0.00300 23 3PY -0.00118 0.00046 0.01092 0.17518 -0.00022 24 3PZ -0.00007 -0.00144 0.00076 -0.00374 0.18042 25 4XX -0.01482 -0.00668 -0.00775 0.01263 0.00374 26 4YY -0.01708 -0.00229 0.00024 -0.01560 0.01287 27 4ZZ -0.01772 -0.00083 0.00848 -0.00327 -0.01992 28 4XY 0.00008 -0.00030 0.01144 0.00161 0.00459 29 4XZ 0.00083 -0.00178 0.00300 0.00446 0.01109 30 4YZ 0.00078 -0.00176 0.00463 0.01325 -0.00748 31 3 C 1S 0.01046 -0.01918 -0.04271 -0.03781 -0.03027 32 2S -0.01922 0.03045 0.08874 0.07778 0.06272 33 2PX 0.04254 -0.08602 -0.13726 -0.12777 -0.09995 34 2PY 0.03757 -0.07566 -0.12805 -0.09892 -0.08623 35 2PZ 0.02988 -0.05997 -0.10017 -0.08660 -0.06227 36 3S 0.00369 0.00822 0.07132 0.08722 0.06237 37 3PX 0.00721 -0.02260 -0.05758 -0.06270 -0.04781 38 3PY 0.00967 -0.02642 -0.05077 -0.05237 -0.04117 39 3PZ 0.00608 -0.01728 -0.04000 -0.04473 -0.02680 40 4XX -0.00226 0.00372 -0.00743 0.00504 0.00342 41 4YY -0.00051 -0.00009 0.00120 -0.00970 0.00293 42 4ZZ 0.00035 -0.00152 0.00089 -0.00057 -0.01047 43 4XY -0.00417 0.00764 0.00576 0.00062 0.00686 44 4XZ -0.00354 0.00655 0.00373 0.00676 -0.00086 45 4YZ -0.00250 0.00454 0.00581 0.00168 -0.00289 46 4 C 1S -0.00336 0.00559 0.01126 -0.00052 0.00402 47 2S 0.00616 -0.01246 -0.02826 0.00068 -0.00658 48 2PX -0.01167 0.02572 0.04219 0.00975 0.01444 49 2PY -0.00520 0.00604 -0.00215 -0.00738 0.00149 50 2PZ -0.00685 0.00896 0.00831 0.00985 -0.00951 51 3S 0.01093 -0.01613 -0.04552 0.02489 -0.02173 52 3PX -0.00650 0.01464 0.01926 0.01168 0.00007 53 3PY -0.00601 0.01043 0.00396 0.00946 0.00684 54 3PZ -0.00864 0.01315 0.01674 0.01452 -0.00033 55 4XX -0.00146 0.00238 0.00667 0.00358 0.00416 56 4YY 0.00027 -0.00077 -0.00282 -0.00201 -0.00079 57 4ZZ 0.00009 -0.00045 -0.00146 -0.00066 -0.00150 58 4XY -0.00129 0.00270 0.00479 0.00161 0.00245 59 4XZ -0.00083 0.00156 0.00414 0.00183 0.00138 60 4YZ -0.00011 0.00027 0.00059 -0.00112 -0.00087 61 5 C 1S 0.00149 -0.00339 -0.00533 -0.00246 -0.00406 62 2S -0.00335 0.00831 0.01300 0.00746 0.01034 63 2PX -0.00055 -0.00135 0.00291 0.00175 -0.00590 64 2PY -0.00604 0.00926 0.01758 0.01387 0.00441 65 2PZ -0.01518 0.02713 0.05073 0.02188 0.02048 66 3S -0.00602 0.00946 0.02943 -0.00042 0.01382 67 3PX -0.00151 0.00397 0.01194 0.01458 -0.00142 68 3PY -0.00391 0.00766 0.00816 0.01044 0.00441 69 3PZ -0.00992 0.01687 0.04017 0.01042 0.02020 70 4XX 0.00086 -0.00154 -0.00291 -0.00157 -0.00109 71 4YY 0.00007 -0.00001 0.00067 0.00062 0.00020 72 4ZZ -0.00034 0.00065 0.00127 0.00076 0.00001 73 4XY 0.00021 -0.00012 0.00007 0.00031 0.00019 74 4XZ 0.00056 -0.00088 -0.00113 -0.00040 -0.00038 75 4YZ 0.00001 -0.00009 -0.00043 -0.00035 -0.00014 76 6 H 1S -0.00033 0.00093 0.00322 0.00458 0.00104 77 2S 0.00062 -0.00164 0.00415 0.00054 -0.00083 78 7 O 1S -0.00036 0.00090 0.00251 0.00110 0.00064 79 2S 0.00066 -0.00177 -0.00396 -0.00197 -0.00193 80 2PX 0.00039 0.00103 0.00267 0.00302 0.00171 81 2PY 0.00522 -0.00789 -0.01641 -0.00992 -0.00589 82 2PZ 0.00817 -0.01261 -0.02283 -0.01142 -0.00931 83 3S 0.00275 -0.00642 -0.02306 -0.00949 -0.00273 84 3PX 0.00040 0.00041 0.00417 0.00237 -0.00076 85 3PY 0.00475 -0.00777 -0.01737 -0.01056 -0.00550 86 3PZ 0.00745 -0.01174 -0.02180 -0.00948 -0.00951 87 4XX -0.00008 0.00029 0.00078 0.00020 0.00018 88 4YY 0.00017 -0.00024 -0.00003 -0.00018 -0.00053 89 4ZZ -0.00045 0.00076 0.00187 0.00081 0.00018 90 4XY 0.00019 -0.00022 -0.00032 -0.00022 -0.00016 91 4XZ 0.00041 -0.00078 -0.00157 -0.00079 -0.00058 92 4YZ 0.00007 -0.00005 -0.00000 0.00008 -0.00007 93 8 H 1S -0.00056 0.00163 0.00327 0.00124 0.00166 94 2S -0.00092 0.00213 0.00684 0.00135 0.00297 95 9 H 1S 0.00369 -0.00596 -0.01051 0.00324 -0.00674 96 2S 0.00148 -0.00302 -0.00570 -0.00865 0.00052 97 10 H 1S 0.00787 -0.01942 -0.01639 -0.02965 0.00214 98 2S 0.01010 -0.02130 -0.03119 -0.06768 0.00750 99 11 H 1S 0.00848 -0.01986 -0.00925 -0.01351 -0.03026 100 2S 0.01260 -0.02541 -0.01943 -0.03096 -0.07349 101 12 H 1S -0.05271 0.10045 -0.00464 -0.23897 0.11767 102 2S -0.00659 0.02166 -0.00863 -0.21594 0.10925 103 13 H 1S -0.05300 0.10144 0.07200 -0.02786 -0.25512 104 2S -0.00554 0.02013 0.05744 -0.02420 -0.23292 105 14 H 1S 0.00814 -0.01950 0.03162 0.00369 0.00812 106 2S 0.00929 -0.02030 0.06328 0.00623 0.01540 107 15 H 1S 0.00703 -0.01888 0.02639 -0.00835 -0.02268 108 2S 0.00892 -0.02036 0.04898 -0.02008 -0.05542 109 16 H 1S 0.00718 -0.01924 0.01922 -0.02786 0.01143 110 2S 0.00903 -0.02081 0.03214 -0.06497 0.02406 21 22 23 24 25 21 3S 0.31086 22 3PX 0.01797 0.06874 23 3PY 0.01178 0.00507 0.08186 24 3PZ 0.00348 0.00011 -0.00013 0.08260 25 4XX -0.00729 -0.00309 0.00533 0.00167 0.00144 26 4YY -0.00070 0.00008 -0.00698 0.00559 -0.00045 27 4ZZ 0.00081 0.00336 -0.00155 -0.00881 -0.00047 28 4XY 0.00088 0.00424 0.00114 0.00195 -0.00006 29 4XZ -0.00157 0.00091 0.00207 0.00512 0.00030 30 4YZ -0.00189 0.00175 0.00572 -0.00342 0.00025 31 3 C 1S 0.00369 -0.00772 -0.00955 -0.00784 -0.00221 32 2S 0.00980 0.02429 0.02651 0.02144 0.00366 33 2PX -0.08586 -0.05727 -0.05683 -0.04468 0.00655 34 2PY -0.09359 -0.05961 -0.05307 -0.04913 -0.00510 35 2PZ -0.07344 -0.04905 -0.04864 -0.02646 -0.00391 36 3S -0.01205 0.01496 0.03081 0.02311 0.00556 37 3PX -0.01219 -0.02438 -0.02537 -0.02045 0.00216 38 3PY -0.03364 -0.02401 -0.02734 -0.02282 -0.00284 39 3PZ -0.01712 -0.01936 -0.02248 -0.01212 -0.00254 40 4XX 0.00566 -0.00290 0.00292 0.00212 0.00049 41 4YY -0.00106 0.00072 -0.00435 0.00069 -0.00036 42 4ZZ -0.00296 -0.00001 -0.00104 -0.00474 -0.00046 43 4XY 0.00983 0.00240 0.00086 0.00322 -0.00041 44 4XZ 0.01020 0.00202 0.00440 -0.00055 -0.00000 45 4YZ 0.00412 0.00252 0.00059 -0.00076 -0.00015 46 4 C 1S 0.01231 0.01081 -0.00107 0.00202 -0.00227 47 2S -0.02073 -0.01709 0.00117 -0.00143 0.00446 48 2PX 0.05772 0.01472 0.01065 0.01042 -0.00969 49 2PY 0.07287 -0.00996 0.00692 0.01108 0.00067 50 2PZ 0.08919 0.00690 0.03109 -0.01392 -0.00275 51 3S -0.03007 -0.01908 0.01108 -0.01240 0.00471 52 3PX 0.03522 0.00642 0.01009 -0.00009 -0.00328 53 3PY 0.05044 0.00028 0.01300 0.00502 -0.00041 54 3PZ 0.07800 0.00733 0.02604 -0.00290 -0.00188 55 4XX 0.00393 0.00242 0.00175 0.00194 0.00010 56 4YY -0.00037 -0.00090 -0.00038 -0.00103 -0.00018 57 4ZZ -0.00309 -0.00038 -0.00109 -0.00065 -0.00011 58 4XY 0.00596 0.00210 0.00155 0.00172 -0.00032 59 4XZ 0.00415 0.00208 0.00182 0.00029 0.00004 60 4YZ 0.00145 0.00012 -0.00056 -0.00019 -0.00009 61 5 C 1S -0.00570 -0.00099 -0.00143 -0.00316 0.00077 62 2S 0.01166 0.00247 0.00374 0.00817 -0.00164 63 2PX 0.00918 0.00997 0.00749 -0.01759 0.00110 64 2PY 0.05134 0.00993 0.02128 0.00234 -0.00040 65 2PZ 0.10990 0.01595 0.03001 0.01097 -0.00362 66 3S 0.01728 0.00921 0.00077 0.01294 -0.00212 67 3PX 0.01309 0.00853 0.01105 -0.00615 -0.00009 68 3PY 0.03691 0.00407 0.01387 0.00104 -0.00019 69 3PZ 0.07204 0.01482 0.01918 0.00989 -0.00218 70 4XX -0.00432 -0.00115 -0.00158 -0.00099 0.00045 71 4YY -0.00069 0.00061 0.00043 0.00005 -0.00009 72 4ZZ 0.00356 0.00054 0.00120 0.00006 -0.00015 73 4XY -0.00321 -0.00031 -0.00072 0.00064 -0.00004 74 4XZ -0.00618 -0.00033 -0.00166 -0.00021 0.00016 75 4YZ 0.00079 -0.00020 -0.00013 -0.00012 0.00010 76 6 H 1S -0.00052 0.00310 0.00450 0.00179 -0.00043 77 2S -0.00607 0.00417 0.00241 -0.00079 -0.00061 78 7 O 1S 0.00181 0.00066 0.00083 0.00101 -0.00024 79 2S -0.00356 -0.00018 -0.00119 -0.00336 0.00058 80 2PX -0.01122 -0.00363 -0.00296 0.01064 -0.00099 81 2PY -0.04773 -0.00510 -0.01504 -0.01131 0.00170 82 2PZ -0.07587 -0.01259 -0.02423 -0.00185 0.00178 83 3S -0.00627 -0.00999 -0.00509 -0.00036 0.00164 84 3PX -0.01208 -0.00067 -0.00275 0.00516 -0.00064 85 3PY -0.04157 -0.00667 -0.01423 -0.00762 0.00150 86 3PZ -0.06803 -0.01114 -0.02090 -0.00257 0.00157 87 4XX -0.00044 0.00023 -0.00020 0.00017 -0.00011 88 4YY -0.00253 0.00021 -0.00057 -0.00086 0.00008 89 4ZZ 0.00356 0.00092 0.00121 0.00005 -0.00012 90 4XY -0.00157 -0.00037 -0.00057 0.00040 -0.00003 91 4XZ -0.00240 -0.00044 -0.00073 -0.00048 0.00012 92 4YZ -0.00094 -0.00022 -0.00034 0.00028 0.00001 93 8 H 1S 0.00150 0.00104 0.00066 0.00061 -0.00045 94 2S 0.00273 0.00198 0.00065 0.00212 -0.00078 95 9 H 1S -0.02169 -0.00056 0.00429 -0.01122 -0.00035 96 2S -0.01648 0.00220 -0.00168 -0.00759 -0.00169 97 10 H 1S -0.03441 -0.01223 -0.01810 -0.00871 -0.00107 98 2S -0.02974 -0.01363 -0.03172 -0.00491 -0.00270 99 11 H 1S -0.04568 -0.01349 -0.01867 -0.01523 -0.00300 100 2S -0.05574 -0.01367 -0.02706 -0.03207 -0.00359 101 12 H 1S 0.09805 -0.00162 -0.10568 0.05246 -0.00904 102 2S 0.02004 -0.00283 -0.09618 0.04767 -0.00716 103 13 H 1S 0.09807 0.03057 -0.01293 -0.11459 -0.00717 104 2S 0.00856 0.02389 -0.01537 -0.10394 -0.00509 105 14 H 1S -0.02467 0.01206 0.00468 0.00510 0.00658 106 2S -0.01638 0.02244 0.00748 0.00833 0.00361 107 15 H 1S -0.02094 0.02042 -0.00596 -0.01210 0.00151 108 2S -0.01897 0.02556 -0.01062 -0.02640 -0.00135 109 16 H 1S -0.02108 0.01686 -0.01647 0.00721 -0.00178 110 2S -0.01780 0.01836 -0.03140 0.01215 -0.00440 26 27 28 29 30 26 4YY 0.00157 27 4ZZ -0.00045 0.00162 28 4XY 0.00009 -0.00005 0.00073 29 4XZ 0.00015 -0.00052 0.00026 0.00077 30 4YZ -0.00081 0.00052 0.00015 -0.00005 0.00081 31 3 C 1S -0.00050 0.00036 -0.00407 -0.00336 -0.00260 32 2S -0.00012 -0.00157 0.00766 0.00642 0.00475 33 2PX -0.00061 -0.00077 -0.00588 -0.00429 -0.00606 34 2PY 0.00964 0.00065 -0.00067 -0.00672 -0.00199 35 2PZ -0.00238 0.01043 -0.00684 0.00076 0.00244 36 3S -0.00146 -0.00245 0.00820 0.00708 0.00471 37 3PX -0.00023 -0.00014 -0.00245 -0.00228 -0.00299 38 3PY 0.00449 0.00078 -0.00038 -0.00331 -0.00100 39 3PZ -0.00045 0.00459 -0.00303 0.00036 0.00064 40 4XX -0.00039 -0.00045 -0.00039 0.00003 -0.00016 41 4YY 0.00094 -0.00038 0.00026 -0.00023 -0.00051 42 4ZZ -0.00035 0.00104 -0.00017 -0.00014 0.00051 43 4XY 0.00029 -0.00020 0.00030 0.00012 -0.00007 44 4XZ -0.00026 -0.00014 0.00011 -0.00004 0.00007 45 4YZ -0.00051 0.00054 -0.00008 0.00007 0.00026 46 4 C 1S 0.00066 0.00034 0.00073 -0.00021 0.00031 47 2S -0.00176 -0.00112 -0.00140 0.00065 -0.00070 48 2PX 0.00427 0.00262 0.00134 -0.00200 0.00158 49 2PY -0.00137 -0.00030 0.00034 0.00048 -0.00055 50 2PZ 0.00010 0.00059 0.00025 0.00002 0.00012 51 3S -0.00319 -0.00064 -0.00280 -0.00042 0.00017 52 3PX 0.00103 0.00092 0.00127 -0.00074 0.00093 53 3PY -0.00063 -0.00032 0.00016 0.00021 0.00002 54 3PZ -0.00014 0.00003 0.00066 0.00020 0.00010 55 4XX -0.00014 -0.00005 0.00031 0.00032 0.00016 56 4YY 0.00031 -0.00010 -0.00003 -0.00015 -0.00012 57 4ZZ 0.00001 0.00014 -0.00009 -0.00009 0.00005 58 4XY -0.00005 0.00009 0.00004 0.00004 0.00004 59 4XZ 0.00008 -0.00026 0.00023 -0.00001 -0.00009 60 4YZ -0.00009 0.00016 -0.00001 0.00002 0.00004 61 5 C 1S -0.00004 -0.00035 -0.00001 0.00009 -0.00026 62 2S 0.00019 0.00085 0.00009 -0.00001 0.00066 63 2PX -0.00042 -0.00104 0.00062 0.00017 -0.00059 64 2PY -0.00053 -0.00041 0.00056 0.00062 -0.00003 65 2PZ 0.00072 -0.00017 0.00201 0.00023 0.00030 66 3S 0.00007 0.00153 0.00017 0.00086 0.00062 67 3PX -0.00058 0.00009 0.00035 0.00018 0.00047 68 3PY -0.00033 -0.00061 0.00046 0.00007 -0.00016 69 3PZ 0.00084 -0.00060 0.00166 0.00054 -0.00015 70 4XX -0.00013 -0.00015 -0.00007 0.00001 -0.00013 71 4YY 0.00004 0.00003 0.00001 0.00002 0.00004 72 4ZZ 0.00001 0.00005 0.00004 0.00001 0.00004 73 4XY 0.00004 0.00008 -0.00004 -0.00002 0.00006 74 4XZ -0.00003 -0.00000 -0.00005 0.00000 0.00001 75 4YZ -0.00005 -0.00005 0.00001 0.00001 -0.00004 76 6 H 1S -0.00004 0.00035 -0.00014 0.00019 0.00030 77 2S 0.00061 0.00014 0.00017 0.00003 0.00016 78 7 O 1S 0.00013 0.00018 0.00006 0.00001 0.00012 79 2S -0.00041 -0.00032 -0.00011 0.00001 -0.00025 80 2PX 0.00045 0.00094 -0.00036 -0.00004 0.00064 81 2PY 0.00013 -0.00024 -0.00048 -0.00044 -0.00044 82 2PZ -0.00043 0.00032 -0.00125 -0.00012 -0.00005 83 3S -0.00037 -0.00131 -0.00045 -0.00021 -0.00098 84 3PX 0.00008 0.00087 -0.00028 0.00007 0.00056 85 3PY 0.00012 -0.00025 -0.00051 -0.00039 -0.00044 86 3PZ -0.00038 0.00039 -0.00114 -0.00018 0.00004 87 4XX 0.00002 0.00009 0.00000 -0.00001 0.00006 88 4YY -0.00002 0.00003 -0.00002 -0.00000 0.00000 89 4ZZ -0.00001 0.00005 0.00006 0.00003 0.00004 90 4XY 0.00003 0.00005 -0.00003 -0.00001 0.00003 91 4XZ -0.00003 -0.00002 -0.00005 -0.00000 -0.00003 92 4YZ -0.00003 0.00002 -0.00002 0.00001 0.00001 93 8 H 1S 0.00036 0.00021 0.00011 -0.00015 0.00014 94 2S 0.00048 0.00032 0.00025 -0.00006 0.00024 95 9 H 1S 0.00118 -0.00030 -0.00047 -0.00060 -0.00013 96 2S 0.00262 -0.00054 0.00008 -0.00087 -0.00053 97 10 H 1S 0.00783 -0.00382 0.00427 -0.00178 -0.00139 98 2S 0.00905 -0.00401 0.00204 -0.00267 -0.00369 99 11 H 1S -0.00136 0.00766 -0.00063 0.00219 0.00476 100 2S -0.00248 0.00924 -0.00261 -0.00067 0.00413 101 12 H 1S 0.01366 -0.00419 0.00003 -0.00016 -0.01113 102 2S 0.01393 -0.00476 -0.00001 0.00033 -0.01020 103 13 H 1S -0.00761 0.01522 -0.00131 -0.00795 0.00450 104 2S -0.00726 0.01467 -0.00163 -0.00719 0.00534 105 14 H 1S -0.00282 -0.00113 0.00398 0.00430 0.00036 106 2S -0.00196 -0.00022 0.00553 0.00435 0.00081 107 15 H 1S -0.00179 0.00290 -0.00136 -0.00724 0.00328 108 2S -0.00221 0.00573 -0.00019 -0.00710 0.00372 109 16 H 1S 0.00600 -0.00153 -0.00521 0.00299 -0.00323 110 2S 0.00786 -0.00128 -0.00316 0.00266 -0.00434 31 32 33 34 35 31 3 C 1S 2.05076 32 2S -0.05363 0.30555 33 2PX 0.00261 -0.00480 0.38572 34 2PY -0.00244 -0.00100 0.00335 0.39312 35 2PZ -0.00070 -0.00102 -0.00600 -0.00662 0.40122 36 3S -0.18549 0.28163 0.00642 -0.00047 -0.00804 37 3PX 0.00159 -0.00506 0.17487 0.00009 -0.00975 38 3PY 0.00003 0.00209 0.00547 0.16992 -0.00067 39 3PZ 0.00081 -0.00027 -0.00349 -0.00131 0.17423 40 4XX -0.01524 -0.00592 0.00963 -0.01283 -0.00299 41 4YY -0.01695 -0.00240 -0.00069 0.01493 -0.01298 42 4ZZ -0.01748 -0.00117 -0.00940 0.00392 0.01913 43 4XY 0.00008 -0.00022 -0.01178 -0.00042 -0.00506 44 4XZ 0.00106 -0.00211 -0.00185 -0.00489 -0.01043 45 4YZ 0.00079 -0.00178 -0.00491 -0.01301 0.00784 46 4 C 1S 0.01319 -0.02364 -0.06674 0.03165 0.00167 47 2S -0.02534 0.04307 0.13895 -0.06669 -0.00489 48 2PX 0.05795 -0.11801 -0.25450 0.12357 0.01148 49 2PY -0.02719 0.05418 0.12511 -0.03773 0.00888 50 2PZ 0.00177 -0.00065 0.00612 0.00909 0.02737 51 3S 0.00471 0.00608 0.10949 -0.06554 0.00424 52 3PX 0.00703 -0.02612 -0.08404 0.05017 -0.00547 53 3PY -0.00297 0.01192 0.02795 -0.01876 0.00324 54 3PZ 0.00073 0.00018 0.00804 -0.00481 -0.00065 55 4XX -0.00495 0.00869 -0.00076 -0.00718 -0.00018 56 4YY 0.00092 -0.00250 -0.00197 0.00884 -0.00223 57 4ZZ 0.00173 -0.00372 -0.00578 0.00312 0.00244 58 4XY 0.00370 -0.00667 -0.00866 -0.00506 0.00001 59 4XZ -0.00017 0.00061 0.00121 -0.00018 -0.01075 60 4YZ -0.00063 0.00124 0.00069 -0.00135 0.00429 61 5 C 1S -0.00490 0.01026 0.01968 0.00059 -0.00590 62 2S 0.01001 -0.02270 -0.04822 -0.00260 0.01452 63 2PX -0.00873 0.02538 0.03138 -0.00338 -0.01681 64 2PY -0.00027 0.00266 0.01455 -0.02473 -0.01172 65 2PZ 0.00313 -0.00657 -0.02592 -0.00305 -0.02668 66 3S 0.00967 -0.01938 -0.05188 -0.02721 0.03260 67 3PX -0.00043 0.00172 -0.01454 -0.00836 -0.00159 68 3PY 0.00112 -0.00107 0.01401 -0.01130 -0.01716 69 3PZ -0.00039 0.00162 -0.01281 -0.00716 -0.02631 70 4XX -0.00256 0.00494 0.01229 -0.00313 -0.00193 71 4YY 0.00087 -0.00191 -0.00509 0.00107 0.00038 72 4ZZ 0.00024 -0.00077 -0.00216 0.00046 0.00065 73 4XY 0.00123 -0.00264 -0.00505 0.00079 0.00055 74 4XZ -0.00011 0.00006 -0.00119 -0.00001 -0.00004 75 4YZ -0.00116 0.00217 0.00434 -0.00115 -0.00047 76 6 H 1S 0.00620 -0.01287 -0.02392 -0.00339 0.00737 77 2S 0.00365 -0.00850 -0.02801 0.01489 -0.00203 78 7 O 1S 0.00186 -0.00343 -0.01063 0.00271 0.00146 79 2S -0.00473 0.00877 0.02287 -0.00855 -0.00150 80 2PX 0.00924 -0.02378 -0.04293 0.00822 0.01044 81 2PY -0.00281 0.00920 0.01383 0.00885 -0.00131 82 2PZ -0.00150 -0.00047 0.00708 -0.00171 0.01185 83 3S -0.00782 0.01685 0.06996 -0.00623 -0.01638 84 3PX 0.00502 -0.01486 -0.03282 0.00097 0.01249 85 3PY -0.00302 0.00806 0.01803 0.00799 -0.00125 86 3PZ -0.00011 -0.00189 0.00234 0.00121 0.01280 87 4XX 0.00056 -0.00143 -0.00413 0.00058 0.00147 88 4YY -0.00030 0.00039 -0.00024 -0.00051 0.00042 89 4ZZ -0.00008 -0.00027 -0.00165 -0.00081 0.00040 90 4XY 0.00026 -0.00098 -0.00184 0.00079 0.00078 91 4XZ -0.00040 0.00087 0.00229 -0.00029 0.00065 92 4YZ -0.00003 -0.00013 -0.00005 -0.00061 0.00020 93 8 H 1S 0.00301 -0.00613 -0.01654 0.00783 0.00026 94 2S 0.00391 -0.00783 -0.02587 0.01018 0.00145 95 9 H 1S 0.01083 -0.02463 -0.03215 0.03022 -0.01133 96 2S 0.01404 -0.02839 -0.05770 0.06106 -0.01920 97 10 H 1S -0.05218 0.09996 0.00759 0.23815 -0.12179 98 2S -0.00538 0.01967 0.00707 0.21662 -0.11284 99 11 H 1S -0.05227 0.10042 -0.07819 0.03247 0.25229 100 2S -0.00624 0.02105 -0.06364 0.02728 0.23164 101 12 H 1S 0.00801 -0.01990 0.01756 0.02965 0.00042 102 2S 0.01085 -0.02338 0.03197 0.06898 -0.00593 103 13 H 1S 0.00793 -0.02005 0.01009 0.01280 0.02979 104 2S 0.01045 -0.02302 0.01586 0.02672 0.07216 105 14 H 1S -0.00968 0.01945 -0.03018 -0.01401 -0.01340 106 2S -0.01206 0.02534 -0.05464 -0.01387 -0.01831 107 15 H 1S 0.00490 -0.00847 0.01598 0.00613 -0.00183 108 2S 0.00288 -0.00631 0.00947 0.01064 0.01708 109 16 H 1S 0.00474 -0.00786 0.01338 -0.00068 0.01066 110 2S 0.00309 -0.00619 0.01283 0.01812 0.00431 36 37 38 39 40 36 3S 0.28820 37 3PX 0.00253 0.08553 38 3PY -0.00058 0.00226 0.07489 39 3PZ -0.00677 -0.00318 0.00053 0.07844 40 4XX -0.00393 0.00509 -0.00540 -0.00139 0.00154 41 4YY -0.00192 -0.00052 0.00647 -0.00531 -0.00051 42 4ZZ -0.00036 -0.00465 0.00171 0.00820 -0.00055 43 4XY -0.00018 -0.00408 -0.00020 -0.00172 -0.00012 44 4XZ -0.00283 0.00020 -0.00218 -0.00364 0.00040 45 4YZ -0.00183 -0.00220 -0.00546 0.00317 0.00019 46 4 C 1S -0.01107 -0.01862 0.00990 0.00293 -0.00570 47 2S 0.03102 0.05065 -0.01983 -0.00748 0.01050 48 2PX -0.11347 -0.10813 0.05585 0.00580 -0.00327 49 2PY 0.08418 0.08912 -0.01292 0.00675 0.01020 50 2PZ -0.02967 0.01666 0.00316 0.03483 0.00100 51 3S -0.01395 0.02733 -0.02218 0.00024 0.00832 52 3PX -0.02299 -0.03289 0.02188 0.00071 -0.00124 53 3PY 0.01662 0.02680 -0.00760 0.00750 0.00362 54 3PZ -0.01102 0.01944 -0.00126 0.01374 0.00319 55 4XX 0.00965 0.00037 -0.00318 0.00015 0.00014 56 4YY -0.00454 -0.00121 0.00365 -0.00033 -0.00039 57 4ZZ -0.00333 -0.00307 0.00101 0.00071 -0.00051 58 4XY -0.00614 -0.00287 -0.00227 0.00018 0.00030 59 4XZ -0.00000 0.00120 -0.00016 -0.00407 0.00002 60 4YZ 0.00261 0.00121 -0.00063 0.00199 -0.00005 61 5 C 1S 0.01034 0.01009 0.00160 -0.00299 -0.00155 62 2S -0.02095 -0.02360 -0.00496 0.00689 0.00311 63 2PX 0.01553 0.00942 -0.01129 0.00979 -0.00540 64 2PY -0.02266 0.02046 -0.01654 0.00462 0.00086 65 2PZ 0.00298 0.01094 0.00428 -0.00337 0.00692 66 3S -0.01779 -0.01867 -0.01352 0.01242 0.00250 67 3PX -0.00983 -0.01065 -0.00648 0.00657 -0.00182 68 3PY -0.00772 0.01266 -0.00740 -0.00068 0.00205 69 3PZ 0.00368 0.01140 -0.00106 -0.00477 0.00338 70 4XX 0.00642 0.00438 -0.00142 -0.00102 0.00012 71 4YY -0.00339 -0.00220 0.00013 0.00027 -0.00036 72 4ZZ -0.00185 -0.00021 0.00053 0.00066 0.00002 73 4XY -0.00372 -0.00377 0.00098 -0.00103 0.00005 74 4XZ 0.00102 -0.00141 -0.00050 -0.00112 -0.00045 75 4YZ 0.00330 0.00229 -0.00019 -0.00004 0.00009 76 6 H 1S -0.02961 -0.00968 -0.00755 0.00535 -0.00108 77 2S -0.02582 -0.01095 0.00169 0.00066 -0.00292 78 7 O 1S -0.01401 -0.00935 0.00382 0.00017 0.00002 79 2S 0.02856 0.01781 -0.00945 0.00164 -0.00020 80 2PX -0.03249 -0.01955 0.01077 -0.00976 0.00112 81 2PY -0.00547 -0.02800 0.00140 -0.00059 -0.00276 82 2PZ 0.02186 -0.00120 -0.00650 -0.01521 -0.00215 83 3S 0.05032 0.05061 -0.00812 -0.00891 0.00178 84 3PX -0.01898 -0.01537 0.00363 -0.00368 -0.00002 85 3PY 0.00127 -0.01549 0.00235 -0.00296 -0.00177 86 3PZ 0.01262 -0.00644 -0.00359 -0.01079 -0.00221 87 4XX -0.00065 -0.00205 0.00021 0.00047 -0.00002 88 4YY -0.00135 -0.00236 -0.00048 0.00031 -0.00025 89 4ZZ -0.00139 -0.00041 -0.00003 0.00094 0.00005 90 4XY -0.00090 -0.00098 0.00085 -0.00053 0.00001 91 4XZ 0.00065 0.00050 -0.00033 0.00040 -0.00016 92 4YZ 0.00124 0.00079 -0.00039 -0.00069 0.00004 93 8 H 1S -0.01557 -0.01592 0.00600 0.00061 0.00005 94 2S -0.01520 -0.01702 0.00709 -0.00005 -0.00007 95 9 H 1S -0.05549 -0.03252 0.01420 -0.00174 -0.00227 96 2S -0.05507 -0.03791 0.02512 -0.00423 -0.00512 97 10 H 1S 0.09376 0.00257 0.10318 -0.05097 -0.00898 98 2S 0.01057 0.00189 0.09339 -0.04503 -0.00761 99 11 H 1S 0.08995 -0.04265 0.01583 0.10755 -0.00732 100 2S 0.01514 -0.03702 0.01376 0.09554 -0.00612 101 12 H 1S -0.03556 0.01588 0.01972 0.00870 -0.00123 102 2S -0.03576 0.01630 0.03431 0.00414 -0.00286 103 13 H 1S -0.03361 0.01285 0.01237 0.01655 -0.00287 104 2S -0.03102 0.00792 0.01668 0.02953 -0.00414 105 14 H 1S 0.05011 -0.01372 -0.01270 -0.00992 -0.00300 106 2S 0.05265 -0.02394 -0.01166 -0.01106 -0.00374 107 15 H 1S -0.02849 0.00715 0.00808 -0.00510 0.00003 108 2S -0.02371 0.00439 0.01036 0.00368 -0.00140 109 16 H 1S -0.03089 0.00237 0.00153 0.01179 -0.00008 110 2S -0.02650 0.00308 0.01032 0.00934 -0.00138 41 42 43 44 45 41 4YY 0.00153 42 4ZZ -0.00037 0.00161 43 4XY 0.00018 -0.00006 0.00078 44 4XZ 0.00007 -0.00051 0.00031 0.00092 45 4YZ -0.00076 0.00053 0.00007 -0.00009 0.00082 46 4 C 1S 0.00109 0.00283 0.00409 -0.00011 0.00012 47 2S -0.00316 -0.00605 -0.00751 0.00008 -0.00035 48 2PX 0.00330 0.00716 0.00953 0.00109 0.00064 49 2PY -0.00870 -0.00361 0.00426 0.00104 0.00070 50 2PZ 0.00075 -0.00111 0.00139 0.01206 -0.00449 51 3S -0.00309 -0.00409 -0.00739 0.00092 0.00032 52 3PX 0.00124 0.00216 0.00403 0.00170 -0.00047 53 3PY -0.00319 -0.00131 0.00270 0.00292 -0.00014 54 3PZ -0.00083 -0.00195 0.00235 0.00818 -0.00252 55 4XX -0.00043 -0.00004 0.00028 0.00007 0.00025 56 4YY 0.00067 -0.00007 -0.00007 0.00032 -0.00051 57 4ZZ 0.00014 0.00042 0.00006 -0.00034 0.00013 58 4XY -0.00029 0.00011 0.00053 0.00025 0.00033 59 4XZ 0.00042 -0.00059 0.00017 0.00064 -0.00035 60 4YZ -0.00033 0.00026 0.00020 -0.00012 0.00020 61 5 C 1S 0.00096 -0.00081 -0.00102 0.00082 -0.00098 62 2S -0.00224 0.00167 0.00228 -0.00178 0.00211 63 2PX 0.00341 -0.00092 -0.00078 0.00572 -0.00279 64 2PY -0.00015 -0.00235 0.00195 0.00624 -0.00237 65 2PZ -0.00248 -0.00286 0.00613 0.00850 -0.00125 66 3S -0.00323 0.00229 0.00247 -0.00186 0.00304 67 3PX 0.00087 0.00030 0.00026 0.00309 -0.00061 68 3PY -0.00051 -0.00194 0.00163 0.00392 -0.00121 69 3PZ -0.00068 -0.00254 0.00396 0.00622 -0.00148 70 4XX -0.00008 -0.00031 -0.00041 -0.00022 0.00001 71 4YY 0.00026 0.00014 -0.00003 0.00007 -0.00008 72 4ZZ 0.00001 0.00000 0.00014 0.00036 -0.00011 73 4XY 0.00002 0.00014 -0.00009 -0.00040 0.00018 74 4XZ 0.00017 0.00016 -0.00021 -0.00046 0.00013 75 4YZ -0.00013 -0.00010 0.00000 0.00001 0.00001 76 6 H 1S 0.00058 0.00068 0.00028 0.00027 -0.00031 77 2S 0.00253 0.00044 -0.00031 0.00090 -0.00149 78 7 O 1S 0.00017 0.00041 0.00022 -0.00006 0.00010 79 2S -0.00026 -0.00052 -0.00051 0.00028 -0.00008 80 2PX -0.00081 0.00078 0.00043 -0.00265 0.00101 81 2PY 0.00127 0.00085 -0.00163 -0.00243 0.00074 82 2PZ 0.00079 0.00117 -0.00298 -0.00554 0.00158 83 3S -0.00054 -0.00268 -0.00120 -0.00021 -0.00105 84 3PX -0.00043 0.00109 -0.00001 -0.00190 0.00098 85 3PY 0.00087 0.00047 -0.00162 -0.00260 0.00061 86 3PZ 0.00070 0.00139 -0.00272 -0.00521 0.00149 87 4XX -0.00006 0.00020 0.00008 -0.00017 0.00015 88 4YY 0.00009 0.00009 -0.00010 -0.00004 0.00005 89 4ZZ -0.00006 0.00002 0.00013 0.00027 -0.00002 90 4XY -0.00003 0.00007 -0.00004 -0.00023 0.00008 91 4XZ 0.00006 0.00004 -0.00018 -0.00016 0.00000 92 4YZ -0.00003 0.00000 -0.00002 -0.00009 0.00005 93 8 H 1S -0.00011 0.00035 0.00057 -0.00026 0.00025 94 2S 0.00009 0.00064 0.00076 -0.00033 0.00028 95 9 H 1S 0.00553 -0.00060 -0.00406 0.00310 -0.00291 96 2S 0.00708 0.00024 -0.00181 0.00261 -0.00357 97 10 H 1S 0.01332 -0.00391 0.00094 -0.00069 -0.01114 98 2S 0.01386 -0.00426 0.00094 0.00024 -0.01029 99 11 H 1S -0.00727 0.01496 -0.00159 -0.00843 0.00481 100 2S -0.00667 0.01464 -0.00236 -0.00851 0.00585 101 12 H 1S 0.00792 -0.00366 0.00439 -0.00173 -0.00131 102 2S 0.00910 -0.00373 0.00224 -0.00274 -0.00359 103 13 H 1S -0.00168 0.00761 -0.00072 0.00234 0.00492 104 2S -0.00263 0.00927 -0.00299 -0.00139 0.00462 105 14 H 1S 0.00053 0.00045 0.00104 -0.00025 0.00038 106 2S 0.00075 0.00080 0.00196 0.00006 0.00055 107 15 H 1S 0.00006 0.00063 -0.00082 -0.00049 0.00050 108 2S -0.00036 0.00258 -0.00102 -0.00101 0.00134 109 16 H 1S 0.00115 -0.00034 -0.00066 -0.00039 -0.00025 110 2S 0.00296 -0.00074 -0.00008 -0.00090 -0.00102 46 47 48 49 50 46 4 C 1S 2.05248 47 2S -0.06101 0.31971 48 2PX -0.00250 -0.00194 0.40103 49 2PY 0.00158 0.00334 0.00129 0.39892 50 2PZ -0.00041 -0.00010 -0.00780 -0.01814 0.37889 51 3S -0.15964 0.24826 -0.00868 -0.04819 0.01281 52 3PX 0.00456 -0.01202 0.13526 0.02488 0.02507 53 3PY 0.00876 -0.02296 0.00402 0.14019 0.05779 54 3PZ -0.00608 0.01812 0.02808 0.05993 0.22083 55 4XX -0.01702 -0.00304 -0.00251 0.01184 -0.00149 56 4YY -0.01801 -0.00212 0.00060 -0.01236 0.01295 57 4ZZ -0.01337 -0.01145 -0.00032 -0.00671 -0.00745 58 4XY 0.00128 -0.00212 0.01230 0.00692 0.00071 59 4XZ 0.00097 -0.00253 -0.00397 -0.00119 0.01089 60 4YZ 0.00404 -0.00842 -0.00221 0.00998 -0.00220 61 5 C 1S 0.02179 -0.04270 -0.07191 -0.03941 0.04122 62 2S -0.04500 0.07888 0.15198 0.08163 -0.08624 63 2PX 0.06311 -0.12418 -0.14578 -0.08593 0.17244 64 2PY 0.04068 -0.08030 -0.09519 0.03305 0.18738 65 2PZ -0.03978 0.07976 0.17866 0.18438 0.17358 66 3S -0.00921 0.03928 0.10645 0.07475 -0.06562 67 3PX 0.01219 -0.03575 -0.02666 -0.04448 0.08666 68 3PY 0.00263 -0.00913 -0.00407 0.05666 0.08917 69 3PZ -0.00534 0.01616 0.06770 0.09896 0.14064 70 4XX -0.00160 0.00222 -0.01252 0.00296 -0.00699 71 4YY 0.00189 -0.00499 -0.00329 -0.01187 0.00509 72 4ZZ 0.00047 -0.00168 0.00082 -0.00044 0.01140 73 4XY -0.00460 0.00874 0.00891 -0.00565 -0.01056 74 4XZ 0.00373 -0.00700 -0.00775 -0.00942 -0.01024 75 4YZ 0.00133 -0.00190 -0.00381 0.00580 -0.00109 76 6 H 1S 0.01504 -0.03431 -0.02764 -0.03222 0.02562 77 2S 0.02224 -0.04735 -0.04833 -0.08399 0.05818 78 7 O 1S -0.00443 0.00799 0.01661 -0.00369 -0.00233 79 2S 0.01131 -0.02071 -0.04007 0.00403 0.00853 80 2PX -0.01546 0.03263 0.04239 -0.01154 -0.04647 81 2PY -0.00753 0.00948 -0.00683 -0.03395 -0.06741 82 2PZ 0.00847 -0.01508 -0.04989 -0.06575 -0.10830 83 3S 0.01178 -0.01887 -0.07983 0.04594 -0.00479 84 3PX -0.00551 0.01199 0.01933 -0.02599 -0.03058 85 3PY -0.00743 0.01198 -0.01031 -0.02315 -0.06986 86 3PZ 0.00592 -0.01106 -0.04091 -0.06552 -0.10650 87 4XX -0.00124 0.00268 0.00782 -0.00009 -0.00575 88 4YY 0.00055 -0.00126 -0.00255 -0.00478 -0.00016 89 4ZZ 0.00022 -0.00037 0.00158 0.00091 0.00651 90 4XY -0.00095 0.00202 0.00177 -0.00218 -0.00471 91 4XZ 0.00109 -0.00235 -0.00582 -0.00379 -0.00331 92 4YZ 0.00033 -0.00052 -0.00047 0.00042 -0.00152 93 8 H 1S -0.01087 0.02018 0.03405 0.00331 -0.01109 94 2S -0.01017 0.01976 0.04600 -0.00032 -0.01213 95 9 H 1S -0.05911 0.11112 0.02616 -0.23242 0.12228 96 2S -0.00929 0.02135 0.01780 -0.21456 0.11245 97 10 H 1S 0.00903 -0.02167 0.02070 -0.02492 0.00773 98 2S 0.01240 -0.02925 0.03705 -0.06159 0.02942 99 11 H 1S 0.00844 -0.02163 0.02604 -0.00986 -0.01701 100 2S 0.01244 -0.02640 0.04213 -0.03064 -0.05604 101 12 H 1S 0.00476 -0.00940 0.01532 0.00382 -0.00073 102 2S 0.00308 -0.00751 0.01219 -0.01663 0.00130 103 13 H 1S 0.00258 -0.00815 0.01434 0.00098 0.01012 104 2S 0.00209 -0.00616 0.00955 -0.01529 -0.02452 105 14 H 1S 0.00311 -0.00708 0.01432 -0.00605 -0.00058 106 2S 0.00602 -0.01284 0.03265 -0.00817 0.00314 107 15 H 1S -0.00113 0.00078 -0.00452 0.00182 0.00309 108 2S 0.00036 -0.00280 0.00217 -0.00180 -0.00128 109 16 H 1S -0.00059 0.00085 -0.00420 0.00415 -0.00224 110 2S 0.00166 -0.00347 0.00221 -0.00081 -0.00252 51 52 53 54 55 51 3S 0.26926 52 3PX -0.00589 0.05421 53 3PY -0.02381 0.01699 0.06496 54 3PZ 0.00461 0.02898 0.05833 0.14870 55 4XX -0.00189 0.00063 0.00445 0.00069 0.00113 56 4YY -0.00050 0.00018 -0.00254 0.00554 -0.00053 57 4ZZ -0.00767 -0.00093 -0.00287 -0.00617 -0.00006 58 4XY -0.00275 0.00429 0.00313 0.00275 0.00016 59 4XZ -0.00205 -0.00035 0.00154 0.00618 -0.00003 60 4YZ -0.00689 0.00017 0.00393 -0.00049 0.00052 61 5 C 1S -0.02272 -0.02177 -0.00288 0.00801 -0.00183 62 2S 0.06649 0.05452 0.01384 -0.02347 0.00320 63 2PX -0.02871 -0.01974 0.01171 0.05864 0.00503 64 2PY -0.09419 -0.02610 0.04368 0.10697 -0.00428 65 2PZ 0.04502 0.08344 0.08857 0.14846 0.00675 66 3S -0.00309 0.02864 0.01215 -0.01242 0.00115 67 3PX 0.01235 0.00171 0.00602 0.03443 0.00077 68 3PY 0.00031 0.01102 0.03748 0.05915 0.00116 69 3PZ -0.01410 0.03610 0.05472 0.10693 0.00298 70 4XX 0.00772 -0.00285 -0.00000 -0.00595 0.00072 71 4YY -0.00800 -0.00254 -0.00366 0.00159 -0.00069 72 4ZZ -0.00270 0.00030 0.00181 0.00712 -0.00033 73 4XY 0.00857 0.00065 -0.00427 -0.00662 -0.00065 74 4XZ -0.00745 -0.00451 -0.00579 -0.00947 -0.00007 75 4YZ 0.00036 -0.00021 0.00259 0.00005 0.00040 76 6 H 1S -0.05296 -0.01635 -0.00851 0.00965 -0.00463 77 2S -0.07540 -0.02662 -0.02450 0.01999 -0.00642 78 7 O 1S 0.02551 -0.00013 0.00229 -0.00149 -0.00171 79 2S -0.04681 0.00112 -0.00524 0.00331 0.00371 80 2PX -0.01123 -0.00960 -0.02282 -0.02578 -0.00977 81 2PY 0.18008 0.01612 -0.00734 -0.08591 0.00416 82 2PZ -0.08878 -0.05101 -0.07194 -0.09950 0.00077 83 3S -0.11081 -0.02002 -0.00321 0.00789 0.00363 84 3PX -0.01965 -0.01032 -0.02260 -0.02126 -0.00569 85 3PY 0.11901 0.00512 -0.01123 -0.07265 0.00277 86 3PZ -0.05302 -0.04052 -0.06188 -0.09377 -0.00028 87 4XX 0.00196 0.00260 -0.00111 -0.00261 0.00015 88 4YY 0.01030 0.00023 -0.00068 -0.00393 0.00011 89 4ZZ 0.00178 0.00149 0.00254 0.00505 -0.00014 90 4XY -0.00003 -0.00062 -0.00211 -0.00284 -0.00047 91 4XZ -0.00077 -0.00227 -0.00142 -0.00288 0.00002 92 4YZ -0.00757 -0.00189 -0.00170 -0.00086 0.00006 93 8 H 1S 0.07248 0.02072 0.00690 -0.00994 -0.00169 94 2S 0.04622 0.01702 0.00231 -0.00642 -0.00165 95 9 H 1S 0.11590 -0.00139 -0.07199 0.04039 -0.00909 96 2S 0.02856 -0.00229 -0.06276 0.03343 -0.00869 97 10 H 1S -0.03713 0.01830 -0.01371 -0.00037 -0.00191 98 2S -0.03394 0.01820 -0.02116 0.00765 -0.00464 99 11 H 1S -0.02296 0.00533 -0.00967 -0.02376 0.00214 100 2S -0.01973 0.00364 -0.02288 -0.04853 -0.00044 101 12 H 1S -0.02960 0.00102 -0.00047 -0.00118 -0.00059 102 2S -0.02217 -0.00121 -0.00884 -0.00460 -0.00189 103 13 H 1S -0.00324 0.00959 -0.00039 0.00606 -0.00087 104 2S 0.00005 0.00151 -0.01360 -0.02047 -0.00171 105 14 H 1S -0.01998 0.01020 -0.00631 0.00194 0.00107 106 2S -0.02686 0.01707 -0.00544 0.00570 0.00137 107 15 H 1S 0.01140 -0.00239 0.00382 -0.00087 -0.00027 108 2S 0.00581 0.00031 0.00047 -0.00414 -0.00031 109 16 H 1S 0.00150 -0.01162 0.00178 -0.00115 0.00003 110 2S -0.00641 -0.00776 -0.00096 -0.00218 -0.00019 56 57 58 59 60 56 4YY 0.00127 57 4ZZ 0.00020 0.00087 58 4XY -0.00022 -0.00008 0.00086 59 4XZ 0.00048 -0.00022 -0.00007 0.00077 60 4YZ -0.00051 0.00014 0.00009 -0.00009 0.00066 61 5 C 1S 0.00167 0.00073 -0.00415 0.00368 0.00157 62 2S -0.00456 -0.00195 0.00898 -0.00776 -0.00281 63 2PX 0.00540 0.00075 -0.00508 0.00672 0.00282 64 2PY 0.01058 -0.00047 0.00386 0.00781 -0.00243 65 2PZ -0.00175 -0.01180 0.00820 0.00561 0.00246 66 3S -0.00317 -0.00055 0.00795 -0.00564 -0.00174 67 3PX 0.00318 -0.00027 -0.00063 0.00293 -0.00003 68 3PY 0.00231 -0.00264 0.00308 0.00304 -0.00015 69 3PZ 0.00152 -0.00632 0.00447 0.00549 0.00120 70 4XX -0.00070 -0.00016 -0.00062 -0.00003 0.00045 71 4YY 0.00084 0.00044 -0.00007 0.00016 -0.00045 72 4ZZ 0.00050 -0.00013 0.00003 0.00047 -0.00005 73 4XY -0.00003 0.00002 0.00015 -0.00028 -0.00045 74 4XZ 0.00001 0.00054 -0.00028 -0.00006 0.00003 75 4YZ -0.00047 -0.00006 -0.00030 0.00004 0.00048 76 6 H 1S 0.00613 0.00285 0.00326 -0.00016 -0.00432 77 2S 0.00873 0.00333 0.00045 0.00224 -0.00464 78 7 O 1S 0.00027 -0.00015 0.00059 0.00005 -0.00061 79 2S -0.00079 0.00027 -0.00152 0.00007 0.00157 80 2PX 0.00337 0.00081 0.00185 0.00179 -0.00333 81 2PY -0.00426 -0.00132 -0.00096 -0.00071 0.00158 82 2PZ 0.00011 0.00165 -0.00003 0.00047 -0.00094 83 3S -0.00102 0.00020 -0.00238 0.00070 0.00213 84 3PX 0.00235 0.00109 0.00095 0.00084 -0.00219 85 3PY -0.00364 -0.00063 -0.00121 -0.00100 0.00120 86 3PZ -0.00023 0.00220 -0.00062 -0.00054 -0.00098 87 4XX -0.00030 0.00002 0.00019 -0.00039 -0.00003 88 4YY 0.00001 -0.00006 -0.00003 0.00015 0.00001 89 4ZZ 0.00013 -0.00004 -0.00001 0.00009 0.00002 90 4XY 0.00004 0.00010 -0.00011 0.00003 -0.00009 91 4XZ -0.00004 0.00027 -0.00026 -0.00020 0.00001 92 4YZ 0.00004 -0.00002 0.00011 0.00009 -0.00001 93 8 H 1S -0.00054 -0.00067 0.00037 0.00004 -0.00024 94 2S -0.00026 -0.00050 0.00098 -0.00035 -0.00064 95 9 H 1S 0.01149 -0.00208 -0.00378 0.00308 -0.01016 96 2S 0.01192 0.00091 -0.00315 0.00380 -0.00786 97 10 H 1S 0.00617 -0.00010 -0.00583 0.00368 -0.00223 98 2S 0.00800 0.00073 -0.00416 0.00402 -0.00330 99 11 H 1S -0.00201 0.00254 -0.00135 -0.00774 0.00295 100 2S -0.00236 0.00416 -0.00020 -0.00828 0.00239 101 12 H 1S 0.00148 -0.00021 0.00049 0.00029 0.00021 102 2S 0.00280 0.00007 -0.00084 0.00055 -0.00064 103 13 H 1S -0.00028 0.00084 0.00040 -0.00040 0.00108 104 2S -0.00088 0.00207 -0.00049 -0.00255 0.00099 105 14 H 1S -0.00046 -0.00021 0.00072 0.00060 -0.00005 106 2S -0.00030 -0.00017 0.00142 0.00079 -0.00011 107 15 H 1S 0.00000 -0.00010 -0.00015 0.00032 0.00006 108 2S -0.00018 0.00035 -0.00009 -0.00030 0.00033 109 16 H 1S -0.00007 -0.00018 0.00007 -0.00022 0.00024 110 2S 0.00050 -0.00005 -0.00015 0.00002 0.00012 61 62 63 64 65 61 5 C 1S 2.05159 62 2S -0.06763 0.34094 63 2PX 0.02254 -0.03942 0.36004 64 2PY -0.00615 0.00496 0.04150 0.39863 65 2PZ -0.00238 0.00731 -0.02184 -0.03044 0.38592 66 3S -0.12926 0.21631 -0.08805 0.05600 -0.00401 67 3PX 0.01013 -0.00761 0.11961 0.04144 0.00632 68 3PY -0.02552 0.05126 0.04885 0.12178 0.05144 69 3PZ 0.01161 -0.02677 0.00350 0.05272 0.20686 70 4XX -0.01538 -0.00480 0.01294 -0.01571 0.00133 71 4YY -0.01752 -0.00337 -0.00102 0.01464 -0.01299 72 4ZZ -0.01314 -0.01286 -0.00394 0.00857 0.00574 73 4XY 0.00006 -0.00076 -0.01971 -0.00113 -0.00061 74 4XZ 0.00141 -0.00372 0.00378 0.00056 -0.00903 75 4YZ 0.00438 -0.00937 0.00256 -0.01169 0.00348 76 6 H 1S -0.06150 0.11885 -0.00612 0.23371 -0.12809 77 2S -0.00809 0.01838 -0.00012 0.21543 -0.12075 78 7 O 1S 0.00680 -0.00648 -0.03621 0.01826 -0.00051 79 2S -0.01161 0.01046 0.09061 -0.04515 0.00121 80 2PX 0.06841 -0.14625 -0.28130 0.14346 0.01462 81 2PY -0.03314 0.08104 0.15413 -0.05807 0.03377 82 2PZ 0.00025 -0.00628 0.00865 0.03647 0.05328 83 3S 0.00315 -0.03024 0.04235 -0.03174 0.00589 84 3PX 0.03946 -0.08102 -0.15110 0.08400 -0.00163 85 3PY -0.01953 0.04579 0.08848 -0.05823 0.01892 86 3PZ 0.00035 -0.00393 -0.00445 0.02005 0.00752 87 4XX -0.00525 0.00825 -0.00200 -0.00904 0.00089 88 4YY -0.00119 0.00327 0.01153 0.00403 0.00128 89 4ZZ 0.00273 -0.00402 -0.00170 0.00051 -0.00153 90 4XY 0.00665 -0.01204 -0.01498 -0.00020 0.00024 91 4XZ -0.00123 0.00294 0.00580 -0.00231 -0.01065 92 4YZ 0.00083 -0.00154 -0.00251 0.00219 0.00556 93 8 H 1S 0.01015 -0.01956 -0.04567 0.00279 0.01048 94 2S 0.00415 -0.00590 -0.05379 -0.00157 0.01519 95 9 H 1S 0.01191 -0.02887 0.03608 0.01936 -0.01995 96 2S 0.02009 -0.04369 0.05369 0.06364 -0.05145 97 10 H 1S 0.00846 -0.02001 0.02212 -0.00266 -0.00498 98 2S 0.00781 -0.01797 0.03146 0.01646 -0.01332 99 11 H 1S -0.00595 0.01477 -0.02220 -0.02767 -0.03395 100 2S -0.00936 0.02168 -0.04375 -0.04095 -0.05577 101 12 H 1S -0.00054 0.00041 -0.00185 -0.00251 0.00556 102 2S 0.00174 -0.00443 0.00630 -0.00376 -0.00687 103 13 H 1S -0.00073 0.00113 -0.00001 0.00122 0.00390 104 2S -0.00196 0.00428 -0.01741 -0.01479 -0.02849 105 14 H 1S -0.00150 0.00377 -0.00096 0.00119 0.00853 106 2S -0.00319 0.00760 -0.00529 0.00245 0.01721 107 15 H 1S 0.00102 -0.00246 0.00317 0.00230 0.00097 108 2S 0.00012 -0.00042 -0.00096 -0.00136 -0.00288 109 16 H 1S -0.00019 -0.00003 -0.00104 -0.00105 -0.00128 110 2S 0.00023 -0.00121 0.00100 -0.00379 -0.00151 66 67 68 69 70 66 3S 0.17858 67 3PX -0.02525 0.05472 68 3PY 0.03310 0.02954 0.06417 69 3PZ -0.00916 0.00867 0.04274 0.12945 70 4XX -0.00979 0.00210 -0.00195 -0.00241 0.00268 71 4YY 0.00294 -0.00010 0.00044 -0.00336 -0.00129 72 4ZZ -0.00519 0.00037 0.00106 0.00564 -0.00063 73 4XY 0.00160 -0.00367 -0.00247 -0.00218 -0.00053 74 4XZ -0.00109 -0.00041 -0.00264 -0.00416 0.00040 75 4YZ -0.00857 -0.00019 -0.00329 0.00058 0.00088 76 6 H 1S 0.11784 0.00931 0.06307 -0.03759 -0.01353 77 2S 0.05368 0.00626 0.03866 -0.02381 -0.01362 78 7 O 1S 0.01150 0.01103 0.00381 -0.00495 -0.00628 79 2S -0.04348 -0.02440 -0.00233 0.00762 0.01489 80 2PX -0.04914 -0.07586 -0.00496 0.03184 -0.00838 81 2PY -0.04706 0.09502 0.05297 -0.03655 0.02521 82 2PZ 0.03804 -0.02360 -0.01035 0.04501 0.00442 83 3S -0.04115 -0.06516 -0.01956 0.02775 0.01181 84 3PX -0.02171 -0.04348 -0.00657 0.01535 -0.00531 85 3PY -0.03342 0.05537 0.02447 -0.02883 0.01736 86 3PZ 0.02306 -0.01889 -0.01276 0.01110 0.00437 87 4XX 0.00409 -0.00175 -0.00181 -0.00154 0.00025 88 4YY -0.00341 0.00760 0.00541 -0.00145 0.00137 89 4ZZ -0.00288 0.00087 -0.00014 -0.00062 -0.00049 90 4XY -0.00690 -0.00513 -0.00332 0.00057 -0.00002 91 4XZ 0.00228 0.00173 -0.00153 -0.00624 -0.00016 92 4YZ 0.00355 -0.00242 -0.00116 0.00478 -0.00049 93 8 H 1S -0.05047 0.00165 0.01465 -0.00861 0.00680 94 2S -0.01421 -0.00062 0.00447 -0.00214 0.00054 95 9 H 1S -0.03597 0.03357 -0.00530 -0.00546 -0.00506 96 2S -0.03422 0.03344 0.00057 -0.00997 -0.00704 97 10 H 1S -0.03690 -0.00025 -0.00163 0.00203 0.00022 98 2S -0.03195 0.00708 0.00303 0.00100 -0.00182 99 11 H 1S 0.02505 -0.00522 -0.02414 -0.02896 -0.00156 100 2S 0.03098 -0.01363 -0.03253 -0.04537 -0.00176 101 12 H 1S 0.00537 -0.00733 -0.00154 0.00801 -0.00023 102 2S -0.00323 -0.00438 -0.00356 0.00093 0.00007 103 13 H 1S 0.00336 0.00298 -0.00065 -0.00148 -0.00069 104 2S 0.00766 -0.00508 -0.01358 -0.02345 -0.00040 105 14 H 1S 0.00730 0.00060 0.00130 0.00732 -0.00076 106 2S 0.01157 0.00078 0.00205 0.01254 -0.00174 107 15 H 1S -0.00677 0.00317 0.00116 0.00043 0.00009 108 2S -0.00295 0.00172 -0.00176 -0.00311 -0.00018 109 16 H 1S 0.00746 -0.00118 -0.00362 0.00163 0.00034 110 2S 0.00497 -0.00177 -0.00435 0.00173 0.00030 71 72 73 74 75 71 4YY 0.00175 72 4ZZ 0.00059 0.00120 73 4XY -0.00009 0.00039 0.00221 74 4XZ 0.00031 -0.00041 0.00011 0.00176 75 4YZ -0.00072 0.00010 -0.00034 -0.00042 0.00099 76 6 H 1S 0.01340 -0.00051 -0.00018 0.00246 -0.01225 77 2S 0.01521 0.00299 -0.00040 0.00422 -0.01019 78 7 O 1S 0.00072 0.00331 0.00716 -0.00124 -0.00061 79 2S -0.00180 -0.00721 -0.01626 0.00278 0.00182 80 2PX 0.00450 0.01272 0.02443 0.00206 -0.00402 81 2PY -0.02003 -0.00835 0.01187 0.00410 0.00149 82 2PZ 0.00085 -0.00601 0.00425 0.03173 -0.01151 83 3S 0.00192 -0.00615 -0.01990 0.00627 0.00149 84 3PX 0.00386 0.00655 0.01305 0.00364 -0.00344 85 3PY -0.01380 -0.00596 0.00890 0.00439 0.00126 86 3PZ 0.00037 -0.00491 0.00528 0.02338 -0.00835 87 4XX -0.00027 -0.00050 -0.00016 -0.00009 -0.00001 88 4YY -0.00099 -0.00031 0.00090 0.00042 -0.00015 89 4ZZ 0.00017 0.00052 -0.00003 -0.00118 0.00044 90 4XY 0.00002 0.00062 0.00116 0.00004 0.00018 91 4XZ 0.00032 -0.00033 -0.00044 0.00011 0.00001 92 4YZ 0.00035 -0.00001 -0.00009 0.00121 -0.00048 93 8 H 1S -0.00586 0.00207 0.00878 -0.00637 0.00264 94 2S -0.00291 0.00227 0.00791 -0.00403 0.00090 95 9 H 1S 0.00729 0.00337 0.00441 -0.00073 -0.00548 96 2S 0.00987 0.00376 0.00169 0.00175 -0.00585 97 10 H 1S 0.00076 0.00002 -0.00084 0.00037 -0.00022 98 2S 0.00273 0.00067 -0.00062 0.00047 -0.00161 99 11 H 1S 0.00047 -0.00035 0.00163 0.00153 -0.00056 100 2S 0.00079 -0.00125 0.00368 0.00331 -0.00127 101 12 H 1S -0.00017 -0.00005 -0.00023 -0.00038 0.00003 102 2S 0.00034 -0.00019 -0.00004 0.00008 -0.00029 103 13 H 1S 0.00001 0.00046 0.00004 -0.00027 -0.00012 104 2S 0.00040 -0.00050 0.00161 0.00155 -0.00057 105 14 H 1S 0.00038 0.00027 0.00033 -0.00012 -0.00027 106 2S 0.00060 0.00059 0.00057 -0.00044 -0.00051 107 15 H 1S -0.00011 0.00006 -0.00023 -0.00004 0.00011 108 2S -0.00000 0.00002 0.00016 0.00022 -0.00004 109 16 H 1S -0.00015 -0.00016 -0.00013 -0.00004 0.00008 110 2S -0.00011 -0.00018 -0.00013 0.00001 0.00007 76 77 78 79 80 76 6 H 1S 0.21921 77 2S 0.17921 0.17841 78 7 O 1S 0.00414 -0.00387 2.07414 79 2S -0.01481 0.00259 -0.17642 0.50621 80 2PX 0.03809 0.07715 -0.01028 0.01894 0.55674 81 2PY -0.06779 -0.13141 0.03871 -0.06898 0.00400 82 2PZ 0.02757 0.05348 -0.01880 0.03326 0.06472 83 3S -0.00882 0.03187 -0.23197 0.56305 0.04348 84 3PX 0.03082 0.05634 -0.01155 0.01991 0.30429 85 3PY -0.05667 -0.09554 0.03017 -0.05862 0.00527 86 3PZ 0.02337 0.03899 -0.01373 0.02729 0.07508 87 4XX -0.00187 -0.00339 -0.01983 0.00815 -0.00498 88 4YY -0.00039 -0.00416 -0.01297 -0.00638 0.00506 89 4ZZ -0.00122 -0.00076 -0.01364 -0.00531 0.00051 90 4XY -0.00367 0.00014 -0.00320 0.00709 0.02949 91 4XZ 0.00258 0.00135 0.00417 -0.00922 -0.01613 92 4YZ 0.00118 0.00345 0.00148 -0.00366 -0.00147 93 8 H 1S -0.02513 -0.03465 -0.03296 0.07944 0.19340 94 2S -0.01475 -0.02173 0.01441 -0.03466 0.10724 95 9 H 1S 0.02687 0.05915 0.00643 -0.01280 0.02229 96 2S 0.05575 0.08987 -0.00052 0.00046 0.02723 97 10 H 1S -0.00295 0.01542 -0.00052 -0.00021 -0.00824 98 2S 0.01404 0.03290 0.00023 -0.00195 -0.00540 99 11 H 1S 0.00317 -0.00017 0.00221 -0.00378 0.01445 100 2S 0.00662 0.00131 0.00301 -0.00626 0.03200 101 12 H 1S -0.00192 0.00067 -0.00002 -0.00046 -0.00091 102 2S 0.00012 0.00593 0.00031 -0.00084 -0.00259 103 13 H 1S 0.00079 0.00080 0.00063 -0.00073 0.00204 104 2S 0.00385 0.00326 0.00109 -0.00220 0.01483 105 14 H 1S 0.00119 0.00205 0.00083 -0.00175 0.00245 106 2S 0.00228 0.00343 0.00129 -0.00301 0.00642 107 15 H 1S -0.00039 0.00108 -0.00019 0.00051 -0.00167 108 2S 0.00021 0.00140 0.00024 -0.00042 0.00185 109 16 H 1S -0.00054 -0.00111 -0.00009 0.00068 -0.00077 110 2S -0.00182 -0.00062 -0.00003 0.00055 -0.00196 81 82 83 84 85 81 2PY 0.70984 82 2PZ 0.05470 0.76311 83 3S -0.25725 0.13151 0.70090 84 3PX -0.01728 0.08749 0.04386 0.17178 85 3PY 0.46832 0.07183 -0.17577 -0.00806 0.31333 86 3PZ 0.07785 0.53748 0.08617 0.07733 0.07734 87 4XX -0.00010 -0.00101 0.00802 -0.00259 -0.00009 88 4YY 0.04727 0.00650 -0.01879 0.00181 0.03088 89 4ZZ -0.00640 -0.02834 -0.00795 -0.00150 -0.00548 90 4XY -0.00157 -0.00047 0.00903 0.01593 -0.00073 91 4XZ -0.00346 -0.00390 -0.00988 -0.00866 -0.00197 92 4YZ -0.01322 0.03305 0.00452 0.00178 -0.00695 93 8 H 1S 0.20093 -0.16249 0.01168 0.08689 0.12137 94 2S 0.10742 -0.08794 -0.07771 0.04765 0.06739 95 9 H 1S -0.00564 -0.00315 -0.03950 0.01942 -0.00958 96 2S -0.03969 0.01530 -0.01205 0.02496 -0.03307 97 10 H 1S 0.00683 -0.00165 0.00805 -0.00830 0.00614 98 2S 0.00012 -0.00276 0.00133 -0.00479 -0.00064 99 11 H 1S 0.00769 0.02129 -0.01853 0.01431 0.00647 100 2S 0.01411 0.04587 -0.01927 0.02586 0.01346 101 12 H 1S 0.00006 -0.00297 0.00241 -0.00190 0.00081 102 2S 0.00821 -0.00025 0.00025 -0.00266 0.00646 103 13 H 1S -0.00208 -0.00158 -0.00626 0.00302 -0.00229 104 2S 0.00365 0.02168 -0.00637 0.01237 0.00454 105 14 H 1S -0.00308 -0.00344 -0.00590 0.00193 -0.00324 106 2S -0.00814 -0.00715 -0.00897 0.00427 -0.00743 107 15 H 1S -0.00009 -0.00102 0.00104 -0.00119 -0.00026 108 2S 0.00084 0.00273 -0.00168 0.00167 0.00064 109 16 H 1S 0.00094 0.00072 -0.00108 0.00024 0.00067 110 2S 0.00304 0.00014 -0.00125 -0.00076 0.00227 86 87 88 89 90 86 3PZ 0.38569 87 4XX -0.00055 0.00069 88 4YY 0.00727 -0.00010 0.00348 89 4ZZ -0.02023 -0.00000 -0.00032 0.00131 90 4XY 0.00144 -0.00011 0.00001 0.00016 0.00185 91 4XZ -0.00305 -0.00005 -0.00032 0.00014 -0.00093 92 4YZ 0.02174 -0.00012 -0.00078 -0.00109 -0.00029 93 8 H 1S -0.09025 0.00063 0.01384 0.00491 0.01216 94 2S -0.05004 -0.00041 0.00745 0.00330 0.00588 95 9 H 1S -0.00018 -0.00047 0.00177 0.00135 0.00110 96 2S 0.01224 -0.00145 0.00020 0.00086 0.00087 97 10 H 1S -0.00154 -0.00088 -0.00014 -0.00071 -0.00025 98 2S -0.00236 -0.00097 0.00007 -0.00037 -0.00046 99 11 H 1S 0.02129 0.00175 0.00062 -0.00031 0.00117 100 2S 0.04277 0.00229 0.00090 -0.00134 0.00219 101 12 H 1S -0.00353 -0.00002 -0.00024 -0.00009 -0.00000 102 2S -0.00018 -0.00018 0.00033 -0.00030 -0.00003 103 13 H 1S -0.00084 0.00032 0.00023 0.00048 0.00011 104 2S 0.02024 0.00078 0.00041 -0.00050 0.00102 105 14 H 1S -0.00329 0.00025 -0.00004 0.00029 0.00006 106 2S -0.00656 0.00048 -0.00030 0.00054 0.00020 107 15 H 1S -0.00089 -0.00012 0.00001 0.00003 -0.00012 108 2S 0.00264 0.00011 0.00011 -0.00003 0.00011 109 16 H 1S 0.00036 0.00006 0.00015 0.00008 0.00002 110 2S -0.00002 0.00007 0.00020 0.00002 0.00001 91 92 93 94 95 91 4XZ 0.00091 92 4YZ 0.00004 0.00194 93 8 H 1S -0.00814 -0.01462 0.19843 94 2S -0.00336 -0.00680 0.09300 0.05617 95 9 H 1S -0.00021 -0.00089 0.00632 0.00835 0.21446 96 2S 0.00035 0.00036 -0.00734 -0.00261 0.17155 97 10 H 1S 0.00019 -0.00042 0.00014 0.00102 0.02714 98 2S 0.00031 -0.00047 -0.00129 0.00052 0.05252 99 11 H 1S 0.00054 0.00033 0.00275 0.00508 -0.01316 100 2S 0.00061 0.00097 0.00447 0.00704 -0.01260 101 12 H 1S -0.00006 -0.00016 0.00069 0.00132 -0.00157 102 2S 0.00025 -0.00040 0.00173 0.00164 0.01346 103 13 H 1S -0.00018 0.00003 0.00071 0.00090 -0.00092 104 2S 0.00034 0.00052 0.00074 0.00162 -0.00173 105 14 H 1S -0.00033 0.00001 0.00129 0.00290 0.00039 106 2S -0.00068 0.00002 0.00248 0.00475 0.00186 107 15 H 1S 0.00001 -0.00001 -0.00043 -0.00095 0.00051 108 2S 0.00001 0.00008 0.00023 0.00012 -0.00022 109 16 H 1S 0.00009 -0.00002 -0.00021 -0.00041 -0.00325 110 2S 0.00010 -0.00011 0.00037 0.00028 -0.00043 96 97 98 99 100 96 2S 0.16059 97 10 H 1S 0.04640 0.21557 98 2S 0.07126 0.17718 0.16788 99 11 H 1S -0.01129 -0.02330 -0.04913 0.21494 100 2S -0.01024 -0.04838 -0.05575 0.17806 0.17160 101 12 H 1S 0.01039 0.02800 0.05206 -0.01480 -0.01891 102 2S 0.02459 0.05233 0.07482 -0.01857 -0.02171 103 13 H 1S -0.00252 -0.01617 -0.01974 0.02743 0.05224 104 2S -0.00362 -0.02089 -0.02507 0.05571 0.08202 105 14 H 1S -0.00018 0.00339 -0.00550 0.00402 -0.00527 106 2S 0.00281 0.00656 -0.00356 0.00727 -0.00430 107 15 H 1S 0.00121 -0.00074 -0.00172 -0.00190 0.01412 108 2S 0.00060 -0.00349 -0.00617 0.01493 0.03078 109 16 H 1S -0.00084 -0.00177 0.01336 -0.00071 -0.00194 110 2S 0.00436 0.01415 0.02876 -0.00264 -0.00532 101 102 103 104 105 101 12 H 1S 0.21472 102 2S 0.17520 0.16240 103 13 H 1S -0.02346 -0.04920 0.21426 104 2S -0.04910 -0.05553 0.17318 0.16353 105 14 H 1S -0.01402 -0.01336 -0.01359 -0.01316 0.21189 106 2S -0.01272 -0.01189 -0.01186 -0.01188 0.16658 107 15 H 1S -0.01501 -0.01722 0.02915 0.04661 -0.02205 108 2S -0.01782 -0.02038 0.05360 0.06851 -0.04272 109 16 H 1S 0.02917 0.04723 -0.01506 -0.01690 -0.02209 110 2S 0.05377 0.06885 -0.01811 -0.02028 -0.04311 106 107 108 109 110 106 2S 0.14485 107 15 H 1S -0.04211 0.21174 108 2S -0.04419 0.16700 0.14779 109 16 H 1S -0.04230 -0.02255 -0.04379 0.21186 110 2S -0.04478 -0.04415 -0.04740 0.16783 0.14898 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05067 2 2S -0.01166 0.30000 3 2PX 0.00000 0.00000 0.38818 4 2PY 0.00000 0.00000 0.00000 0.39699 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40025 6 3S -0.03307 0.22760 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10542 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10532 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10657 10 4XX -0.00132 -0.00279 0.00000 0.00000 0.00000 11 4YY -0.00144 -0.00052 0.00000 0.00000 0.00000 12 4ZZ -0.00147 0.00009 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00015 -0.00104 -0.00018 -0.00000 17 2S -0.00015 0.00411 0.02160 0.00389 0.00003 18 2PX -0.00106 0.02088 0.05405 0.01381 0.00016 19 2PY -0.00022 0.00432 0.01419 -0.00066 0.00002 20 2PZ -0.00000 0.00007 0.00018 0.00002 0.00051 21 3S 0.00022 0.00106 0.01972 0.00303 0.00000 22 3PX -0.00141 0.01732 0.01792 0.00903 0.00018 23 3PY -0.00032 0.00374 0.00693 -0.00274 0.00002 24 3PZ -0.00001 0.00007 0.00006 0.00000 -0.00006 25 4XX -0.00009 0.00196 0.00050 0.00131 0.00002 26 4YY 0.00000 -0.00021 -0.00036 -0.00006 0.00001 27 4ZZ 0.00000 -0.00026 -0.00056 -0.00010 0.00000 28 4XY -0.00004 0.00075 0.00148 0.00005 -0.00000 29 4XZ -0.00000 0.00001 0.00002 0.00000 0.00103 30 4YZ -0.00000 0.00000 -0.00001 -0.00000 0.00017 31 3 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00003 -0.00014 -0.00000 -0.00001 33 2PX 0.00000 -0.00013 -0.00044 -0.00000 -0.00004 34 2PY -0.00000 0.00000 -0.00001 -0.00001 -0.00000 35 2PZ 0.00000 -0.00001 -0.00005 -0.00000 -0.00000 36 3S 0.00003 -0.00068 -0.00190 -0.00030 -0.00047 37 3PX 0.00010 -0.00122 -0.00246 0.00007 -0.00029 38 3PY -0.00000 0.00003 -0.00008 0.00011 -0.00005 39 3PZ -0.00000 0.00001 -0.00041 -0.00005 -0.00018 40 4XX -0.00000 0.00002 0.00010 -0.00000 0.00000 41 4YY 0.00000 -0.00000 -0.00001 -0.00000 0.00000 42 4ZZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 43 4XY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 44 4XZ -0.00000 0.00000 0.00001 -0.00000 0.00000 45 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 46 4 C 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 47 2S -0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX -0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00000 0.00002 0.00006 -0.00000 0.00000 52 3PX -0.00000 0.00004 0.00009 -0.00001 0.00000 53 3PY -0.00000 0.00000 0.00000 0.00000 0.00000 54 3PZ -0.00000 0.00000 0.00001 0.00000 -0.00000 55 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 56 4YY -0.00000 -0.00000 0.00000 -0.00000 0.00000 57 4ZZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 58 4XY -0.00000 0.00000 0.00000 -0.00000 0.00000 59 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 60 4YZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 61 5 C 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 62 2S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 63 2PX 0.00000 -0.00000 0.00000 0.00000 -0.00000 64 2PY -0.00000 -0.00000 0.00000 0.00000 -0.00000 65 2PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 66 3S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 67 3PX -0.00000 -0.00000 0.00000 -0.00000 -0.00000 68 3PY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 69 3PZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 70 4XX 0.00000 0.00000 0.00000 -0.00000 0.00000 71 4YY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 72 4ZZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 73 4XY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 76 6 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 77 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 78 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 80 2PX 0.00000 0.00000 0.00000 -0.00000 0.00000 81 2PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 82 2PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 83 3S -0.00000 0.00000 0.00000 0.00000 0.00000 84 3PX -0.00000 0.00000 0.00000 0.00000 0.00000 85 3PY -0.00000 0.00000 0.00000 -0.00000 -0.00000 86 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 87 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 88 4YY 0.00000 0.00000 0.00000 0.00000 -0.00000 89 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00000 -0.00000 0.00000 0.00000 95 9 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 97 10 H 1S 0.00000 -0.00000 -0.00001 -0.00000 0.00000 98 2S 0.00001 -0.00015 -0.00033 0.00022 -0.00000 99 11 H 1S 0.00000 -0.00000 -0.00001 0.00000 -0.00001 100 2S 0.00001 -0.00018 -0.00039 0.00005 0.00020 101 12 H 1S 0.00000 -0.00014 -0.00018 -0.00029 -0.00002 102 2S 0.00014 -0.00227 -0.00257 -0.00434 -0.00039 103 13 H 1S 0.00000 -0.00014 -0.00029 -0.00005 -0.00015 104 2S 0.00013 -0.00221 -0.00409 -0.00065 -0.00234 105 14 H 1S -0.00169 0.02761 0.04207 0.03369 0.02095 106 2S -0.00076 0.01234 0.02718 0.02156 0.01344 107 15 H 1S -0.00167 0.02719 0.00813 0.00118 0.08690 108 2S -0.00069 0.01160 0.00522 0.00074 0.05585 109 16 H 1S -0.00167 0.02721 0.00000 0.07751 0.01868 110 2S -0.00070 0.01177 -0.00001 0.04992 0.01213 6 7 8 9 10 6 3S 0.28306 7 3PX 0.00000 0.09125 8 3PY 0.00000 0.00000 0.08711 9 3PZ 0.00000 0.00000 0.00000 0.08808 10 4XX -0.00183 0.00000 0.00000 0.00000 0.00103 11 4YY -0.00001 0.00000 0.00000 0.00000 -0.00011 12 4ZZ 0.00061 0.00000 0.00000 0.00000 -0.00010 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00024 -0.00130 -0.00023 -0.00000 -0.00008 17 2S 0.00192 0.01767 0.00333 0.00004 0.00179 18 2PX 0.02979 0.02208 0.00915 0.00009 0.00039 19 2PY 0.00644 0.00828 -0.00309 0.00004 0.00121 20 2PZ 0.00012 0.00005 0.00004 0.00043 0.00001 21 3S -0.01569 0.00989 0.00134 -0.00003 0.00235 22 3PX 0.02554 0.00543 0.00758 0.00014 0.00041 23 3PY 0.00541 0.00469 -0.00458 0.00003 0.00081 24 3PZ 0.00013 0.00000 0.00001 -0.00055 0.00001 25 4XX 0.00330 0.00057 0.00101 0.00001 0.00005 26 4YY -0.00079 -0.00053 -0.00040 0.00001 -0.00007 27 4ZZ -0.00123 -0.00118 -0.00029 -0.00001 -0.00001 28 4XY 0.00046 0.00025 0.00018 0.00000 -0.00006 29 4XZ 0.00000 0.00000 -0.00000 0.00067 -0.00000 30 4YZ 0.00000 -0.00000 -0.00000 0.00009 0.00000 31 3 C 1S 0.00004 0.00011 0.00001 0.00001 -0.00000 32 2S -0.00086 -0.00198 -0.00006 -0.00020 0.00001 33 2PX -0.00301 -0.00396 0.00013 -0.00030 0.00006 34 2PY 0.00009 -0.00022 -0.00011 -0.00006 0.00000 35 2PZ 0.00000 -0.00070 -0.00004 -0.00027 0.00001 36 3S -0.00277 -0.00513 -0.00079 -0.00131 0.00021 37 3PX -0.00554 -0.00452 0.00023 -0.00063 0.00035 38 3PY 0.00031 -0.00028 0.00030 -0.00015 0.00003 39 3PZ 0.00035 -0.00096 -0.00014 -0.00099 0.00007 40 4XX 0.00029 0.00064 -0.00001 0.00002 0.00000 41 4YY -0.00006 -0.00016 0.00000 0.00002 -0.00000 42 4ZZ -0.00007 -0.00008 0.00001 -0.00001 -0.00000 43 4XY -0.00002 -0.00003 -0.00001 0.00000 0.00000 44 4XZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 45 4YZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 46 4 C 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 47 2S 0.00002 0.00005 0.00000 -0.00000 -0.00000 48 2PX 0.00008 0.00017 0.00001 -0.00000 -0.00000 49 2PY -0.00000 -0.00000 0.00000 0.00000 -0.00000 50 2PZ 0.00001 0.00002 0.00000 0.00000 -0.00000 51 3S 0.00037 0.00078 0.00001 0.00003 -0.00000 52 3PX 0.00084 0.00110 -0.00001 -0.00003 -0.00001 53 3PY -0.00002 -0.00003 0.00005 0.00000 0.00000 54 3PZ 0.00011 0.00023 0.00001 0.00002 -0.00000 55 4XX -0.00000 -0.00001 -0.00000 -0.00000 0.00000 56 4YY -0.00000 0.00000 0.00000 0.00000 -0.00000 57 4ZZ 0.00000 0.00000 0.00000 -0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00000 0.00000 -0.00000 59 4XZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 61 5 C 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 62 2S -0.00000 -0.00000 0.00000 -0.00000 0.00000 63 2PX -0.00000 0.00000 0.00000 -0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 65 2PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 66 3S -0.00001 -0.00003 0.00000 -0.00000 0.00000 67 3PX 0.00000 0.00004 0.00000 -0.00000 -0.00000 68 3PY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 69 3PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 70 4XX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 71 4YY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 72 4ZZ -0.00000 -0.00000 0.00000 0.00000 0.00000 73 4XY -0.00000 0.00000 -0.00000 -0.00000 0.00000 74 4XZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 76 6 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 77 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 78 7 O 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PX 0.00000 -0.00000 0.00000 0.00000 0.00000 81 2PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 82 2PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 83 3S 0.00000 0.00000 0.00000 0.00000 -0.00000 84 3PX 0.00000 -0.00000 0.00000 0.00000 -0.00000 85 3PY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 86 3PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 87 4XX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 88 4YY 0.00000 0.00000 0.00000 -0.00000 0.00000 89 4ZZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 90 4XY 0.00000 -0.00000 -0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 93 8 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 94 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00002 -0.00001 0.00000 0.00002 0.00000 97 10 H 1S -0.00029 -0.00028 -0.00013 0.00003 -0.00000 98 2S -0.00147 -0.00074 0.00036 0.00012 -0.00006 99 11 H 1S -0.00036 -0.00008 0.00006 -0.00041 -0.00000 100 2S -0.00126 0.00022 0.00029 -0.00031 -0.00004 101 12 H 1S -0.00265 -0.00189 -0.00234 -0.00003 -0.00001 102 2S -0.00820 -0.00499 -0.00819 -0.00043 -0.00038 103 13 H 1S -0.00266 -0.00265 -0.00074 -0.00095 0.00001 104 2S -0.00748 -0.00689 -0.00177 -0.00396 -0.00010 105 14 H 1S 0.03225 0.02872 0.02135 0.01361 0.00088 106 2S 0.00857 0.02931 0.02118 0.01362 0.00155 107 15 H 1S 0.03498 0.00536 0.00079 0.05733 -0.00081 108 2S 0.01364 0.00524 0.00082 0.05720 -0.00152 109 16 H 1S 0.03464 0.00000 0.05102 0.01234 -0.00096 110 2S 0.01325 -0.00001 0.05119 0.01228 -0.00248 11 12 13 14 15 11 4YY 0.00125 12 4ZZ -0.00009 0.00125 13 4XY 0.00000 0.00000 0.00090 14 4XZ 0.00000 0.00000 0.00000 0.00089 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00081 16 2 C 1S 0.00000 0.00000 -0.00004 -0.00000 -0.00000 17 2S -0.00019 -0.00024 0.00074 0.00001 0.00000 18 2PX -0.00029 -0.00056 0.00134 0.00001 -0.00000 19 2PY -0.00006 -0.00010 0.00005 0.00000 -0.00000 20 2PZ 0.00001 0.00001 -0.00000 0.00100 0.00020 21 3S -0.00049 -0.00080 0.00035 0.00000 -0.00000 22 3PX -0.00043 -0.00121 0.00018 -0.00000 0.00000 23 3PY -0.00043 -0.00019 0.00020 -0.00000 -0.00000 24 3PZ 0.00002 -0.00001 -0.00000 0.00061 0.00012 25 4XX -0.00006 -0.00001 -0.00009 -0.00001 0.00000 26 4YY 0.00002 -0.00000 0.00000 -0.00000 -0.00000 27 4ZZ -0.00000 0.00002 -0.00000 -0.00000 -0.00000 28 4XY 0.00000 -0.00000 0.00000 0.00001 -0.00000 29 4XZ -0.00000 -0.00000 0.00001 -0.00011 -0.00002 30 4YZ -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 31 3 C 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 32 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 33 2PX -0.00000 -0.00000 0.00001 0.00002 0.00000 34 2PY 0.00000 -0.00000 -0.00000 0.00000 0.00000 35 2PZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 36 3S -0.00004 -0.00004 0.00003 0.00006 0.00000 37 3PX -0.00008 -0.00003 0.00003 0.00008 0.00000 38 3PY -0.00001 -0.00001 -0.00003 0.00001 0.00000 39 3PZ -0.00003 -0.00000 0.00001 -0.00001 -0.00000 40 4XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ -0.00000 0.00000 0.00000 -0.00000 0.00000 43 4XY 0.00000 -0.00000 -0.00000 0.00000 0.00000 44 4XZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 45 4YZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 46 4 C 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 47 2S -0.00000 -0.00000 0.00000 -0.00000 0.00000 48 2PX 0.00000 -0.00000 0.00000 -0.00000 0.00000 49 2PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 50 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 51 3S -0.00000 0.00000 0.00000 -0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 -0.00000 0.00000 53 3PY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00000 0.00000 -0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 57 4ZZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 58 4XY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 59 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 63 2PX -0.00000 -0.00000 0.00000 0.00000 -0.00000 64 2PY -0.00000 -0.00000 0.00000 0.00000 -0.00000 65 2PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 66 3S 0.00000 -0.00000 0.00000 0.00000 -0.00000 67 3PX 0.00000 -0.00000 -0.00000 0.00000 -0.00000 68 3PY 0.00000 0.00000 0.00000 -0.00000 0.00000 69 3PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 70 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 71 4YY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 72 4ZZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 73 4XY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 74 4XZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 75 4YZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 76 6 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 77 2S -0.00000 0.00000 0.00000 -0.00000 -0.00000 78 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S -0.00000 -0.00000 0.00000 -0.00000 0.00000 84 3PX 0.00000 -0.00000 0.00000 -0.00000 0.00000 85 3PY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 86 3PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 87 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 95 9 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 96 2S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 97 10 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 98 2S 0.00005 -0.00001 -0.00001 0.00000 -0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00000 0.00005 -0.00000 -0.00004 0.00001 101 12 H 1S 0.00005 -0.00000 0.00006 0.00001 0.00001 102 2S 0.00074 -0.00007 0.00018 0.00003 0.00006 103 13 H 1S -0.00000 0.00001 0.00001 0.00007 0.00001 104 2S -0.00014 0.00041 0.00001 0.00030 0.00006 105 14 H 1S -0.00002 -0.00042 0.00259 0.00160 0.00109 106 2S -0.00017 -0.00087 0.00055 0.00035 0.00023 107 15 H 1S -0.00086 0.00573 0.00001 0.00147 0.00023 108 2S -0.00232 0.00514 0.00001 0.00035 0.00006 109 16 H 1S 0.00479 -0.00053 0.00002 0.00001 0.00247 110 2S 0.00482 -0.00116 0.00001 0.00000 0.00055 16 17 18 19 20 16 2 C 1S 2.05100 17 2S -0.01191 0.30628 18 2PX 0.00000 0.00000 0.38102 19 2PY 0.00000 0.00000 0.00000 0.39263 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.40047 21 3S -0.03402 0.22875 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09081 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09981 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10279 25 4XX -0.00117 -0.00475 0.00000 0.00000 0.00000 26 4YY -0.00135 -0.00163 0.00000 0.00000 0.00000 27 4ZZ -0.00140 -0.00059 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00014 -0.00054 -0.00039 -0.00025 32 2S -0.00014 0.00369 0.01135 0.00815 0.00533 33 2PX -0.00054 0.01100 0.01183 0.01569 0.00997 34 2PY -0.00039 0.00792 0.01572 0.00364 0.00704 35 2PZ -0.00025 0.00510 0.00999 0.00707 0.00016 36 3S 0.00017 0.00229 0.01093 0.01094 0.00635 37 3PX -0.00053 0.00777 0.00061 0.01010 0.00625 38 3PY -0.00058 0.00744 0.00818 -0.00284 0.00441 39 3PZ -0.00030 0.00395 0.00523 0.00479 -0.00266 40 4XX -0.00002 0.00049 -0.00066 0.00071 0.00039 41 4YY -0.00000 -0.00001 0.00016 -0.00041 0.00026 42 4ZZ 0.00000 -0.00013 0.00010 -0.00005 -0.00017 43 4XY -0.00005 0.00088 0.00059 0.00004 0.00074 44 4XZ -0.00003 0.00062 0.00031 0.00073 -0.00001 45 4YZ -0.00002 0.00035 0.00062 0.00007 -0.00004 46 4 C 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 47 2S 0.00000 -0.00003 -0.00015 0.00000 -0.00001 48 2PX 0.00000 -0.00014 -0.00047 -0.00001 -0.00005 49 2PY 0.00000 -0.00000 0.00000 -0.00001 -0.00000 50 2PZ 0.00000 -0.00001 -0.00003 -0.00000 -0.00000 51 3S 0.00005 -0.00070 -0.00234 0.00014 -0.00032 52 3PX 0.00010 -0.00181 -0.00238 -0.00019 -0.00000 53 3PY 0.00001 -0.00014 -0.00006 0.00024 -0.00003 54 3PZ 0.00004 -0.00046 -0.00072 -0.00007 -0.00001 55 4XX -0.00000 0.00001 0.00007 0.00000 0.00001 56 4YY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 57 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 58 4XY -0.00000 0.00000 0.00001 -0.00000 0.00000 59 4XZ -0.00000 0.00000 0.00002 0.00000 0.00000 60 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 61 5 C 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 62 2S -0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 -0.00000 -0.00000 0.00000 64 2PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 65 2PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 66 3S -0.00000 0.00002 0.00011 -0.00000 0.00000 67 3PX 0.00000 -0.00004 -0.00017 -0.00005 0.00000 68 3PY 0.00000 -0.00002 -0.00003 0.00001 -0.00000 69 3PZ 0.00000 -0.00000 -0.00002 -0.00000 0.00003 70 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 71 4YY 0.00000 -0.00000 0.00000 0.00000 0.00000 72 4ZZ -0.00000 0.00000 0.00000 0.00000 -0.00000 73 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 75 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 76 6 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 77 2S 0.00000 -0.00000 0.00001 0.00000 0.00000 78 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 80 2PX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 81 2PY 0.00000 0.00000 0.00000 -0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 83 3S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 84 3PX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 85 3PY -0.00000 0.00000 0.00000 -0.00000 0.00000 86 3PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 87 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 88 4YY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 89 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00000 90 4XY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 91 4XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 92 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 94 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 95 9 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 96 2S 0.00000 -0.00006 -0.00013 0.00005 0.00001 97 10 H 1S 0.00000 -0.00013 -0.00012 -0.00037 0.00000 98 2S 0.00013 -0.00219 -0.00168 -0.00626 0.00009 99 11 H 1S 0.00000 -0.00014 -0.00005 -0.00010 -0.00037 100 2S 0.00017 -0.00266 -0.00072 -0.00162 -0.00649 101 12 H 1S -0.00166 0.02693 0.00001 0.07900 0.01782 102 2S -0.00060 0.01022 0.00002 0.05213 0.01208 103 13 H 1S -0.00167 0.02725 0.00716 0.00136 0.08852 104 2S -0.00051 0.00951 0.00417 0.00086 0.05893 105 14 H 1S 0.00000 -0.00012 -0.00042 -0.00000 -0.00002 106 2S 0.00012 -0.00202 -0.00650 -0.00001 -0.00033 107 15 H 1S 0.00000 -0.00012 -0.00029 -0.00004 -0.00016 108 2S 0.00011 -0.00203 -0.00410 -0.00071 -0.00294 109 16 H 1S 0.00000 -0.00012 -0.00017 -0.00028 -0.00003 110 2S 0.00011 -0.00207 -0.00222 -0.00498 -0.00048 21 22 23 24 25 21 3S 0.31086 22 3PX 0.00000 0.06874 23 3PY 0.00000 0.00000 0.08186 24 3PZ 0.00000 0.00000 0.00000 0.08260 25 4XX -0.00459 0.00000 0.00000 0.00000 0.00144 26 4YY -0.00044 0.00000 0.00000 0.00000 -0.00015 27 4ZZ 0.00051 0.00000 0.00000 0.00000 -0.00016 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00017 -0.00057 -0.00058 -0.00038 -0.00002 32 2S 0.00273 0.00835 0.00746 0.00490 0.00048 33 2PX 0.01315 0.00060 0.00915 0.00584 -0.00058 34 2PY 0.01174 0.00960 -0.00288 0.00526 0.00072 35 2PZ 0.00748 0.00641 0.00521 -0.00263 0.00045 36 3S -0.00589 0.00602 0.01015 0.00618 0.00133 37 3PX 0.00490 -0.00385 0.00688 0.00450 -0.00046 38 3PY 0.01109 0.00651 -0.00730 0.00412 0.00076 39 3PZ 0.00458 0.00426 0.00405 -0.00415 0.00055 40 4XX 0.00135 -0.00062 0.00078 0.00046 0.00004 41 4YY -0.00024 0.00022 -0.00069 0.00014 -0.00005 42 4ZZ -0.00063 -0.00000 -0.00025 -0.00056 -0.00005 43 4XY 0.00064 0.00002 -0.00002 0.00019 -0.00005 44 4XZ 0.00054 0.00002 0.00026 0.00003 -0.00000 45 4YZ 0.00018 0.00015 -0.00001 0.00003 -0.00002 46 4 C 1S 0.00005 0.00017 -0.00000 0.00001 -0.00000 47 2S -0.00090 -0.00211 0.00002 -0.00005 0.00002 48 2PX -0.00297 -0.00182 -0.00017 -0.00045 0.00010 49 2PY -0.00040 0.00016 0.00018 -0.00005 -0.00000 50 2PZ -0.00130 -0.00030 -0.00014 -0.00021 0.00001 51 3S -0.00427 -0.00512 0.00032 -0.00094 0.00027 52 3PX -0.00946 -0.00235 -0.00055 0.00001 0.00047 53 3PY -0.00145 -0.00002 0.00177 -0.00008 0.00001 54 3PZ -0.00594 -0.00106 -0.00040 -0.00029 0.00009 55 4XX 0.00022 0.00035 0.00003 0.00010 0.00000 56 4YY -0.00001 -0.00007 -0.00000 -0.00002 -0.00000 57 4ZZ -0.00009 -0.00003 -0.00001 -0.00001 -0.00000 58 4XY 0.00003 0.00003 -0.00004 0.00001 -0.00000 59 4XZ 0.00006 0.00008 0.00001 -0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 61 5 C 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 62 2S 0.00003 0.00002 0.00001 0.00000 -0.00000 63 2PX -0.00003 -0.00014 -0.00003 0.00001 -0.00000 64 2PY -0.00005 -0.00004 0.00001 -0.00000 0.00000 65 2PZ -0.00001 -0.00001 -0.00000 0.00002 0.00000 66 3S 0.00036 0.00052 0.00001 0.00002 -0.00001 67 3PX -0.00074 -0.00112 -0.00040 0.00003 0.00000 68 3PY -0.00049 -0.00015 0.00017 -0.00000 0.00000 69 3PZ -0.00011 -0.00006 -0.00002 0.00020 0.00000 70 4XX -0.00002 -0.00002 -0.00001 -0.00000 0.00000 71 4YY -0.00000 0.00000 0.00000 0.00000 -0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00000 73 4XY -0.00000 -0.00000 0.00000 0.00000 -0.00000 74 4XZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00000 0.00001 0.00000 -0.00000 -0.00000 77 2S -0.00007 0.00013 0.00004 0.00000 -0.00000 78 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 80 2PX 0.00000 0.00000 0.00000 -0.00000 0.00000 81 2PY 0.00000 0.00000 -0.00000 0.00000 -0.00000 82 2PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 83 3S -0.00000 -0.00001 -0.00000 -0.00000 0.00000 84 3PX 0.00001 0.00000 0.00000 -0.00000 0.00000 85 3PY 0.00000 0.00000 -0.00000 0.00000 -0.00000 86 3PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 87 4XX -0.00000 0.00000 -0.00000 0.00000 -0.00000 88 4YY -0.00000 0.00000 -0.00000 -0.00000 0.00000 89 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00000 90 4XY -0.00000 -0.00000 0.00000 0.00000 -0.00000 91 4XZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 92 4YZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 94 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 95 9 H 1S -0.00023 -0.00002 -0.00004 -0.00018 -0.00000 96 2S -0.00134 0.00035 0.00007 -0.00055 -0.00004 97 10 H 1S -0.00237 -0.00114 -0.00289 -0.00017 -0.00000 98 2S -0.00746 -0.00282 -0.01123 -0.00022 -0.00022 99 11 H 1S -0.00320 -0.00087 -0.00169 -0.00232 -0.00001 100 2S -0.01415 -0.00194 -0.00539 -0.01077 -0.00026 101 12 H 1S 0.03662 0.00001 0.04941 0.01124 -0.00104 102 2S 0.01404 0.00001 0.05107 0.01160 -0.00249 103 13 H 1S 0.03666 0.00429 0.00089 0.05615 -0.00100 104 2S 0.00600 0.00381 0.00120 0.05781 -0.00180 105 14 H 1S -0.00163 -0.00213 -0.00001 -0.00019 0.00008 106 2S -0.00402 -0.00893 -0.00005 -0.00069 0.00043 107 15 H 1S -0.00139 -0.00294 -0.00036 -0.00110 0.00001 108 2S -0.00466 -0.00828 -0.00145 -0.00541 -0.00014 109 16 H 1S -0.00140 -0.00200 -0.00217 -0.00025 -0.00001 110 2S -0.00437 -0.00491 -0.00931 -0.00095 -0.00039 26 27 28 29 30 26 4YY 0.00157 27 4ZZ -0.00015 0.00162 28 4XY 0.00000 0.00000 0.00073 29 4XZ 0.00000 0.00000 0.00000 0.00077 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00081 31 3 C 1S -0.00000 0.00000 -0.00005 -0.00003 -0.00002 32 2S -0.00001 -0.00013 0.00089 0.00060 0.00037 33 2PX 0.00008 0.00008 0.00060 0.00036 0.00065 34 2PY -0.00040 -0.00006 0.00004 0.00072 0.00008 35 2PZ 0.00021 -0.00017 0.00074 -0.00001 -0.00003 36 3S -0.00033 -0.00052 0.00053 0.00037 0.00020 37 3PX 0.00007 0.00004 0.00002 0.00002 0.00017 38 3PY -0.00071 -0.00019 -0.00001 0.00019 -0.00002 39 3PZ 0.00009 -0.00055 0.00018 0.00002 0.00003 40 4XX -0.00006 -0.00005 -0.00004 0.00000 -0.00002 41 4YY 0.00004 -0.00003 0.00002 -0.00003 -0.00002 42 4ZZ -0.00003 0.00003 -0.00002 -0.00000 0.00001 43 4XY 0.00002 -0.00003 0.00003 0.00002 -0.00001 44 4XZ -0.00003 -0.00000 0.00001 -0.00000 0.00000 45 4YZ -0.00002 0.00001 -0.00001 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 47 2S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 48 2PX -0.00001 -0.00001 -0.00000 0.00001 -0.00000 49 2PY -0.00000 0.00000 0.00000 -0.00000 -0.00000 50 2PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 51 3S -0.00008 -0.00002 -0.00002 -0.00001 0.00000 52 3PX -0.00008 -0.00008 -0.00002 0.00003 -0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00000 0.00000 54 3PZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 55 4XX -0.00000 -0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00000 0.00000 -0.00000 0.00000 57 4ZZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00000 0.00000 -0.00000 59 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 61 5 C 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 62 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 63 2PX 0.00000 0.00000 -0.00000 -0.00000 0.00000 64 2PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 65 2PZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 66 3S 0.00000 0.00000 0.00000 0.00000 0.00000 67 3PX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 68 3PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 69 3PZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 70 4XX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 73 4XY 0.00000 0.00000 -0.00000 -0.00000 0.00000 74 4XZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 75 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00000 76 6 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 77 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 78 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 80 2PX -0.00000 -0.00000 0.00000 0.00000 -0.00000 81 2PY 0.00000 0.00000 -0.00000 0.00000 -0.00000 82 2PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 83 3S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 84 3PX -0.00000 -0.00000 0.00000 -0.00000 -0.00000 85 3PY -0.00000 0.00000 -0.00000 0.00000 -0.00000 86 3PZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 87 4XX 0.00000 0.00000 0.00000 -0.00000 0.00000 88 4YY -0.00000 0.00000 0.00000 -0.00000 -0.00000 89 4ZZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 90 4XY -0.00000 0.00000 0.00000 -0.00000 -0.00000 91 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00000 92 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 95 9 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 96 2S 0.00003 -0.00001 -0.00000 -0.00001 0.00000 97 10 H 1S 0.00008 -0.00001 0.00004 -0.00000 -0.00000 98 2S 0.00099 -0.00026 0.00009 -0.00001 -0.00003 99 11 H 1S -0.00001 0.00008 -0.00000 0.00001 0.00004 100 2S -0.00020 0.00098 -0.00004 -0.00002 0.00017 101 12 H 1S 0.00534 -0.00072 0.00000 0.00000 0.00244 102 2S 0.00578 -0.00172 -0.00000 -0.00000 0.00054 103 13 H 1S -0.00092 0.00638 0.00003 0.00120 0.00033 104 2S -0.00254 0.00619 0.00001 0.00026 0.00010 105 14 H 1S -0.00000 -0.00000 0.00000 0.00002 0.00000 106 2S -0.00012 -0.00001 0.00001 0.00009 0.00000 107 15 H 1S -0.00000 0.00001 0.00001 0.00006 0.00001 108 2S -0.00015 0.00045 0.00001 0.00029 0.00006 109 16 H 1S 0.00005 -0.00000 0.00005 0.00001 0.00001 110 2S 0.00074 -0.00008 0.00015 0.00003 0.00006 31 32 33 34 35 31 3 C 1S 2.05076 32 2S -0.01175 0.30555 33 2PX 0.00000 0.00000 0.38572 34 2PY 0.00000 0.00000 0.00000 0.39312 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.40122 36 3S -0.03418 0.22876 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09963 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.09681 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09927 40 4XX -0.00121 -0.00421 0.00000 0.00000 0.00000 41 4YY -0.00134 -0.00170 0.00000 0.00000 0.00000 42 4ZZ -0.00138 -0.00083 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00021 -0.00133 -0.00028 -0.00000 47 2S -0.00023 0.00579 0.02577 0.00546 0.00001 48 2PX -0.00115 0.02188 0.05438 0.01557 0.00003 49 2PY -0.00024 0.00444 0.01576 -0.00061 -0.00001 50 2PZ 0.00000 -0.00000 0.00002 -0.00001 0.00196 51 3S 0.00023 0.00178 0.02296 0.00607 -0.00001 52 3PX -0.00072 0.01226 0.01286 0.00774 -0.00002 53 3PY -0.00013 0.00247 0.00431 -0.00241 -0.00001 54 3PZ 0.00000 0.00000 0.00003 0.00001 -0.00013 55 4XX -0.00009 0.00183 -0.00019 0.00118 0.00000 56 4YY 0.00000 -0.00021 -0.00028 -0.00007 0.00000 57 4ZZ 0.00000 -0.00021 -0.00049 -0.00012 0.00000 58 4XY -0.00005 0.00079 0.00149 0.00005 0.00000 59 4XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00115 60 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00020 61 5 C 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 62 2S 0.00000 -0.00007 -0.00032 0.00000 -0.00002 63 2PX 0.00000 -0.00017 -0.00042 -0.00000 -0.00006 64 2PY -0.00000 0.00000 0.00000 -0.00003 0.00000 65 2PZ 0.00000 -0.00001 -0.00010 0.00000 -0.00001 66 3S 0.00005 -0.00092 -0.00294 0.00003 -0.00046 67 3PX 0.00001 -0.00023 0.00197 -0.00003 -0.00007 68 3PY 0.00000 -0.00000 0.00004 -0.00034 0.00001 69 3PZ -0.00000 0.00006 -0.00053 0.00001 -0.00052 70 4XX -0.00000 0.00003 0.00016 0.00000 0.00001 71 4YY 0.00000 -0.00000 -0.00001 0.00000 -0.00000 72 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 73 4XY -0.00000 0.00000 0.00000 -0.00000 0.00000 74 4XZ 0.00000 -0.00000 0.00001 -0.00000 0.00000 75 4YZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 76 6 H 1S 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 77 2S 0.00001 -0.00024 -0.00087 0.00018 0.00003 78 7 O 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 79 2S -0.00000 0.00000 0.00000 0.00000 0.00000 80 2PX -0.00000 0.00000 0.00000 0.00000 0.00000 81 2PY -0.00000 0.00000 0.00000 -0.00000 0.00000 82 2PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 83 3S -0.00000 0.00000 0.00002 0.00000 0.00000 84 3PX -0.00000 0.00001 0.00004 0.00000 0.00000 85 3PY -0.00000 0.00000 0.00000 0.00000 0.00000 86 3PZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 87 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 88 4YY -0.00000 0.00000 -0.00000 0.00000 -0.00000 89 4ZZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 90 4XY -0.00000 0.00000 0.00000 -0.00000 0.00000 91 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 92 4YZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 93 8 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 94 2S 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 95 9 H 1S 0.00000 -0.00012 -0.00024 -0.00024 -0.00003 96 2S 0.00016 -0.00257 -0.00382 -0.00418 -0.00040 97 10 H 1S -0.00164 0.02676 0.00007 0.07811 0.01900 98 2S -0.00049 0.00928 0.00004 0.05193 0.01287 99 11 H 1S -0.00163 0.02675 0.00834 0.00178 0.08616 100 2S -0.00057 0.00991 0.00498 0.00110 0.05802 101 12 H 1S 0.00000 -0.00013 -0.00013 -0.00038 -0.00000 102 2S 0.00014 -0.00241 -0.00170 -0.00643 0.00007 103 13 H 1S 0.00000 -0.00014 -0.00005 -0.00009 -0.00036 104 2S 0.00014 -0.00239 -0.00061 -0.00136 -0.00634 105 14 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00000 0.00009 0.00028 0.00002 0.00003 107 15 H 1S 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 108 2S 0.00001 -0.00015 -0.00030 -0.00002 0.00008 109 16 H 1S 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 110 2S 0.00001 -0.00015 -0.00036 0.00015 -0.00005 36 37 38 39 40 36 3S 0.28820 37 3PX 0.00000 0.08553 38 3PY 0.00000 0.00000 0.07489 39 3PZ 0.00000 0.00000 0.00000 0.07844 40 4XX -0.00248 0.00000 0.00000 0.00000 0.00154 41 4YY -0.00121 0.00000 0.00000 0.00000 -0.00017 42 4ZZ -0.00023 0.00000 0.00000 0.00000 -0.00018 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00055 -0.00190 -0.00045 -0.00000 -0.00011 47 2S 0.00909 0.02378 0.00411 0.00004 0.00221 48 2PX 0.02379 0.01654 0.00861 0.00002 0.00081 49 2PY 0.00779 0.01374 -0.00166 -0.00001 0.00168 50 2PZ -0.00006 0.00006 -0.00000 0.00684 0.00000 51 3S -0.00706 0.01477 0.00529 -0.00000 0.00238 52 3PX 0.01242 0.00233 0.00557 0.00000 0.00043 53 3PY 0.00396 0.00682 -0.00299 -0.00002 0.00080 54 3PZ -0.00006 0.00011 0.00000 0.00695 0.00002 55 4XX 0.00276 0.00013 0.00071 -0.00000 0.00004 56 4YY -0.00100 -0.00047 -0.00038 0.00000 -0.00007 57 4ZZ -0.00068 -0.00111 -0.00016 -0.00000 -0.00004 58 4XY 0.00038 0.00015 0.00019 0.00000 -0.00007 59 4XZ 0.00000 -0.00000 -0.00000 0.00054 -0.00000 60 4YZ 0.00000 0.00000 -0.00000 0.00012 -0.00000 61 5 C 1S 0.00005 0.00018 -0.00000 0.00001 -0.00000 62 2S -0.00100 -0.00320 0.00001 -0.00023 0.00002 63 2PX -0.00088 -0.00128 -0.00003 0.00041 0.00007 64 2PY -0.00002 0.00006 -0.00050 -0.00000 0.00000 65 2PZ 0.00004 0.00045 -0.00000 -0.00007 0.00003 66 3S -0.00269 -0.00533 0.00007 -0.00089 0.00016 67 3PX 0.00280 0.00411 -0.00006 0.00089 0.00029 68 3PY -0.00004 0.00012 -0.00112 0.00000 0.00001 69 3PZ 0.00026 0.00154 0.00000 -0.00056 0.00016 70 4XX 0.00040 0.00069 0.00001 0.00005 0.00000 71 4YY -0.00009 -0.00019 -0.00000 -0.00001 -0.00000 72 4ZZ -0.00006 -0.00002 -0.00000 -0.00001 0.00000 73 4XY 0.00000 0.00001 -0.00003 -0.00000 -0.00000 74 4XZ -0.00002 0.00005 -0.00000 0.00002 0.00000 75 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 76 6 H 1S -0.00050 -0.00047 -0.00014 -0.00012 -0.00000 77 2S -0.00274 -0.00207 0.00012 -0.00006 -0.00010 78 7 O 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 79 2S 0.00001 0.00004 0.00000 -0.00000 -0.00000 80 2PX 0.00002 0.00005 0.00001 -0.00000 -0.00000 81 2PY -0.00000 -0.00001 0.00000 0.00000 -0.00000 82 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 83 3S 0.00025 0.00087 0.00002 0.00003 0.00000 84 3PX 0.00026 0.00066 0.00003 -0.00003 0.00000 85 3PY 0.00000 -0.00013 0.00001 0.00000 -0.00000 86 3PZ 0.00003 -0.00005 0.00000 -0.00004 -0.00000 87 4XX -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 88 4YY -0.00000 -0.00001 0.00000 -0.00000 -0.00000 89 4ZZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 90 4XY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 91 4XZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 92 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 93 8 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 94 2S -0.00005 -0.00017 -0.00000 0.00000 -0.00000 95 9 H 1S -0.00332 -0.00367 -0.00166 -0.00006 -0.00001 96 2S -0.01269 -0.01004 -0.00688 -0.00036 -0.00042 97 10 H 1S 0.03499 0.00003 0.04790 0.01126 -0.00103 98 2S 0.00740 0.00003 0.04925 0.01130 -0.00265 99 11 H 1S 0.03349 0.00646 0.00123 0.05216 -0.00104 100 2S 0.01059 0.00638 0.00122 0.05268 -0.00217 101 12 H 1S -0.00245 -0.00146 -0.00317 -0.00018 -0.00001 102 2S -0.00899 -0.00332 -0.01222 -0.00020 -0.00023 103 13 H 1S -0.00233 -0.00085 -0.00109 -0.00251 -0.00001 104 2S -0.00783 -0.00115 -0.00324 -0.00990 -0.00030 105 14 H 1S 0.00009 0.00009 0.00002 0.00002 -0.00000 106 2S 0.00138 0.00152 0.00021 0.00025 -0.00002 107 15 H 1S -0.00040 -0.00035 -0.00002 -0.00003 0.00000 108 2S -0.00225 -0.00088 -0.00010 0.00010 -0.00005 109 16 H 1S -0.00043 -0.00010 0.00002 -0.00023 -0.00000 110 2S -0.00250 -0.00055 0.00053 -0.00075 -0.00004 41 42 43 44 45 41 4YY 0.00153 42 4ZZ -0.00012 0.00161 43 4XY 0.00000 0.00000 0.00078 44 4XZ 0.00000 0.00000 0.00000 0.00092 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00082 46 4 C 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 47 2S -0.00027 -0.00034 0.00089 -0.00000 -0.00000 48 2PX -0.00047 -0.00061 0.00165 0.00000 -0.00000 49 2PY -0.00007 -0.00014 0.00004 -0.00000 -0.00000 50 2PZ 0.00000 0.00000 -0.00000 0.00129 0.00021 51 3S -0.00068 -0.00084 0.00046 -0.00000 0.00000 52 3PX -0.00048 -0.00078 0.00021 0.00000 0.00000 53 3PY -0.00033 -0.00021 0.00023 -0.00000 0.00000 54 3PZ -0.00000 -0.00000 -0.00000 0.00108 0.00015 55 4XX -0.00007 -0.00000 -0.00007 -0.00000 0.00000 56 4YY 0.00002 -0.00000 0.00000 -0.00000 -0.00000 57 4ZZ 0.00000 0.00002 -0.00000 -0.00000 -0.00000 58 4XY 0.00000 -0.00001 0.00000 0.00000 -0.00000 59 4XZ -0.00000 -0.00000 0.00000 -0.00011 -0.00003 60 4YZ -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 61 5 C 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 62 2S -0.00000 0.00000 -0.00000 0.00000 0.00000 63 2PX -0.00000 0.00000 -0.00000 0.00003 0.00000 64 2PY 0.00000 -0.00000 0.00000 -0.00000 0.00000 65 2PZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 66 3S -0.00009 0.00007 -0.00000 0.00003 0.00000 67 3PX -0.00008 -0.00003 0.00000 0.00012 0.00000 68 3PY -0.00000 -0.00000 0.00005 -0.00000 0.00001 69 3PZ -0.00001 -0.00004 -0.00000 0.00012 0.00000 70 4XX -0.00000 -0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 -0.00000 -0.00000 0.00000 72 4ZZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 73 4XY 0.00000 -0.00000 0.00000 -0.00000 0.00000 74 4XZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 75 4YZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 76 6 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 77 2S 0.00005 0.00001 -0.00000 -0.00001 0.00001 78 7 O 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 79 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 80 2PX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 81 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 83 3S -0.00000 -0.00000 0.00000 0.00000 -0.00000 84 3PX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 85 3PY 0.00000 0.00000 -0.00000 0.00000 -0.00000 86 3PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 87 4XX -0.00000 0.00000 -0.00000 0.00000 0.00000 88 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4ZZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 90 4XY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 91 4XZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 92 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 -0.00000 0.00000 0.00000 95 9 H 1S 0.00003 -0.00000 0.00003 0.00001 0.00001 96 2S 0.00059 0.00001 0.00008 0.00004 0.00005 97 10 H 1S 0.00515 -0.00069 0.00001 0.00000 0.00250 98 2S 0.00574 -0.00155 0.00000 -0.00000 0.00056 99 11 H 1S -0.00088 0.00614 0.00004 0.00135 0.00040 100 2S -0.00233 0.00614 0.00001 0.00033 0.00012 101 12 H 1S 0.00009 -0.00001 0.00004 -0.00000 -0.00000 102 2S 0.00100 -0.00025 0.00010 -0.00002 -0.00004 103 13 H 1S -0.00001 0.00008 -0.00000 0.00002 0.00004 104 2S -0.00021 0.00097 -0.00005 -0.00004 0.00018 105 14 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 108 2S -0.00000 0.00004 -0.00000 0.00001 -0.00000 109 16 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 110 2S 0.00004 -0.00001 0.00000 -0.00001 0.00000 46 47 48 49 50 46 4 C 1S 2.05248 47 2S -0.01336 0.31971 48 2PX 0.00000 0.00000 0.40103 49 2PY 0.00000 0.00000 0.00000 0.39892 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.37889 51 3S -0.02941 0.20165 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07707 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07987 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.12582 55 4XX -0.00135 -0.00216 0.00000 0.00000 0.00000 56 4YY -0.00143 -0.00151 0.00000 0.00000 0.00000 57 4ZZ -0.00106 -0.00813 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00088 -0.00254 -0.00074 -0.00082 62 2S -0.00093 0.01651 0.03459 0.00995 0.01112 63 2PX -0.00223 0.02827 0.02402 0.01310 0.02781 64 2PY -0.00077 0.00979 0.01451 0.00126 0.01618 65 2PZ -0.00080 0.01029 0.02881 0.01592 0.00494 66 3S -0.00060 0.01432 0.02141 0.00805 0.00748 67 3PX -0.00126 0.01594 0.00027 0.00611 0.01259 68 3PY -0.00015 0.00218 0.00056 0.00980 0.00694 69 3PZ -0.00031 0.00408 0.00984 0.00770 0.02308 70 4XX -0.00006 0.00055 -0.00230 0.00057 0.00141 71 4YY 0.00002 -0.00070 -0.00061 -0.00008 -0.00053 72 4ZZ 0.00001 -0.00024 0.00016 -0.00004 -0.00013 73 4XY -0.00015 0.00124 0.00128 0.00017 0.00134 74 4XZ -0.00012 0.00105 0.00118 0.00119 0.00016 75 4YZ -0.00002 0.00015 0.00048 0.00010 0.00001 76 6 H 1S 0.00000 -0.00028 -0.00023 -0.00041 -0.00024 77 2S 0.00033 -0.00531 -0.00256 -0.00696 -0.00351 78 7 O 1S -0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 -0.00002 -0.00011 -0.00000 -0.00001 80 2PX 0.00000 -0.00006 -0.00021 -0.00000 -0.00006 81 2PY -0.00000 0.00000 -0.00000 -0.00001 0.00000 82 2PZ 0.00000 -0.00001 -0.00007 0.00000 -0.00000 83 3S 0.00002 -0.00051 -0.00325 -0.00002 0.00005 84 3PX 0.00004 -0.00096 -0.00206 -0.00003 -0.00100 85 3PY -0.00000 0.00001 -0.00001 -0.00042 0.00002 86 3PZ 0.00001 -0.00023 -0.00133 0.00002 -0.00102 87 4XX -0.00000 0.00003 0.00018 0.00000 0.00004 88 4YY 0.00000 -0.00000 -0.00001 -0.00000 0.00000 89 4ZZ 0.00000 -0.00000 0.00001 -0.00000 -0.00000 90 4XY 0.00000 -0.00000 -0.00000 0.00001 -0.00000 91 4XZ -0.00000 0.00001 0.00006 -0.00000 0.00000 92 4YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 93 8 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00001 0.00020 0.00063 -0.00000 0.00006 95 9 H 1S -0.00194 0.03044 0.00123 0.07575 0.02053 96 2S -0.00086 0.01017 0.00060 0.05028 0.01357 97 10 H 1S 0.00000 -0.00016 -0.00021 -0.00030 -0.00003 98 2S 0.00017 -0.00315 -0.00261 -0.00514 -0.00070 99 11 H 1S 0.00000 -0.00016 -0.00033 -0.00006 -0.00013 100 2S 0.00017 -0.00283 -0.00372 -0.00123 -0.00307 101 12 H 1S 0.00000 -0.00000 -0.00001 -0.00000 0.00000 102 2S 0.00001 -0.00021 -0.00040 0.00028 -0.00000 103 13 H 1S 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 104 2S 0.00001 -0.00017 -0.00026 0.00008 0.00053 105 14 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 106 2S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 107 15 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 109 16 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 51 52 53 54 55 51 3S 0.26926 52 3PX 0.00000 0.05421 53 3PY 0.00000 0.00000 0.06496 54 3PZ 0.00000 0.00000 0.00000 0.14870 55 4XX -0.00119 0.00000 0.00000 0.00000 0.00113 56 4YY -0.00031 0.00000 0.00000 0.00000 -0.00018 57 4ZZ -0.00483 0.00000 0.00000 0.00000 -0.00002 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00149 -0.00225 -0.00016 -0.00047 -0.00006 62 2S 0.02424 0.02432 0.00331 0.00593 0.00080 63 2PX 0.00577 0.00020 -0.00161 0.00852 -0.00092 64 2PY 0.01014 0.00358 0.00755 0.00832 0.00082 65 2PZ 0.00513 0.01213 0.00689 0.02436 0.00136 66 3S -0.00181 0.01368 0.00311 0.00336 0.00037 67 3PX -0.00590 0.00033 -0.00126 0.00761 -0.00022 68 3PY -0.00008 -0.00230 0.01774 0.00700 -0.00027 69 3PZ -0.00382 0.00798 0.00647 0.04919 0.00073 70 4XX 0.00247 -0.00081 -0.00000 0.00146 0.00013 71 4YY -0.00222 -0.00095 -0.00044 -0.00034 -0.00014 72 4ZZ -0.00075 0.00011 0.00036 -0.00092 -0.00007 73 4XY 0.00048 0.00000 0.00037 0.00028 -0.00011 74 4XZ 0.00044 0.00003 0.00025 0.00078 0.00001 75 4YZ -0.00001 0.00001 0.00013 -0.00000 -0.00007 76 6 H 1S -0.00401 -0.00150 -0.00122 -0.00101 -0.00002 77 2S -0.02005 -0.00524 -0.00753 -0.00447 -0.00055 78 7 O 1S 0.00011 -0.00000 -0.00000 0.00001 -0.00000 79 2S -0.00161 0.00012 0.00001 -0.00009 0.00001 80 2PX 0.00036 0.00077 -0.00002 -0.00066 0.00003 81 2PY 0.00006 0.00002 -0.00013 0.00002 0.00000 82 2PZ -0.00073 -0.00130 0.00002 -0.00111 0.00000 83 3S -0.01321 -0.00523 0.00001 -0.00054 0.00016 84 3PX 0.00406 0.00348 -0.00010 -0.00251 0.00067 85 3PY 0.00024 0.00002 -0.00130 0.00008 0.00000 86 3PZ -0.00286 -0.00479 0.00007 -0.00798 -0.00001 87 4XX 0.00016 0.00049 0.00000 0.00016 0.00000 88 4YY 0.00039 0.00003 0.00000 0.00012 0.00000 89 4ZZ 0.00007 0.00018 -0.00000 -0.00010 -0.00000 90 4XY 0.00000 0.00000 0.00009 -0.00000 0.00000 91 4XZ 0.00001 0.00010 -0.00000 0.00008 -0.00000 92 4YZ -0.00000 -0.00000 -0.00002 -0.00000 0.00000 93 8 H 1S 0.00040 0.00041 0.00003 0.00007 -0.00000 94 2S 0.00248 0.00202 0.00005 0.00028 -0.00002 95 9 H 1S 0.04372 -0.00009 0.03269 0.00945 -0.00112 96 2S 0.02013 -0.00017 0.03224 0.00885 -0.00306 97 10 H 1S -0.00269 -0.00223 -0.00198 0.00002 -0.00001 98 2S -0.00878 -0.00482 -0.00665 -0.00069 -0.00043 99 11 H 1S -0.00165 -0.00081 -0.00067 -0.00225 0.00002 100 2S -0.00509 -0.00121 -0.00347 -0.01000 -0.00005 101 12 H 1S -0.00050 -0.00005 0.00001 0.00001 -0.00000 102 2S -0.00235 0.00024 0.00090 0.00009 -0.00007 103 13 H 1S -0.00005 -0.00040 0.00000 -0.00021 -0.00000 104 2S 0.00000 -0.00025 0.00043 0.00276 -0.00005 105 14 H 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 106 2S -0.00004 -0.00008 0.00000 -0.00001 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 108 2S 0.00003 -0.00001 0.00000 -0.00001 -0.00000 109 16 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 110 2S -0.00003 0.00011 -0.00000 0.00001 -0.00000 56 57 58 59 60 56 4YY 0.00127 57 4ZZ 0.00007 0.00087 58 4XY 0.00000 0.00000 0.00086 59 4XZ 0.00000 0.00000 0.00000 0.00077 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 61 5 C 1S 0.00002 0.00001 -0.00013 -0.00012 -0.00003 62 2S -0.00064 -0.00028 0.00127 0.00116 0.00023 63 2PX -0.00100 -0.00014 0.00073 0.00102 0.00036 64 2PY -0.00007 0.00005 0.00011 0.00099 0.00004 65 2PZ -0.00018 -0.00014 0.00104 0.00009 0.00002 66 3S -0.00088 -0.00015 0.00044 0.00033 0.00006 67 3PX -0.00119 0.00010 0.00000 0.00002 -0.00000 68 3PY -0.00028 0.00053 0.00027 0.00013 0.00001 69 3PZ 0.00032 -0.00082 0.00019 0.00045 0.00005 70 4XX -0.00015 -0.00003 -0.00010 0.00001 -0.00008 71 4YY 0.00004 0.00004 0.00000 -0.00003 -0.00000 72 4ZZ 0.00005 -0.00001 0.00000 -0.00000 0.00000 73 4XY 0.00000 0.00000 -0.00000 0.00005 -0.00001 74 4XZ -0.00000 -0.00000 0.00005 -0.00000 0.00000 75 4YZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 76 6 H 1S 0.00006 0.00002 0.00003 0.00000 0.00004 77 2S 0.00091 0.00030 0.00002 -0.00006 0.00019 78 7 O 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 79 2S -0.00000 0.00000 0.00000 -0.00000 0.00000 80 2PX -0.00000 -0.00000 0.00000 0.00000 0.00000 81 2PY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 82 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 83 3S -0.00001 0.00000 0.00000 -0.00001 0.00000 84 3PX -0.00010 -0.00005 0.00000 0.00003 0.00000 85 3PY -0.00000 -0.00000 -0.00003 0.00000 -0.00001 86 3PZ -0.00000 0.00001 0.00000 -0.00001 0.00000 87 4XX -0.00000 0.00000 -0.00000 0.00000 -0.00000 88 4YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 89 4ZZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 90 4XY 0.00000 -0.00000 0.00000 0.00000 -0.00000 91 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 92 4YZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 93 8 H 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 94 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00438 -0.00039 0.00025 0.00010 0.00239 96 2S 0.00494 0.00034 0.00005 0.00003 0.00044 97 10 H 1S 0.00006 -0.00000 0.00007 0.00001 0.00001 98 2S 0.00082 0.00005 0.00021 0.00006 0.00006 99 11 H 1S -0.00001 0.00001 0.00001 0.00007 0.00001 100 2S -0.00018 0.00035 0.00001 0.00034 0.00004 101 12 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 102 2S 0.00006 0.00000 -0.00001 0.00000 -0.00000 103 13 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 104 2S -0.00001 0.00005 -0.00000 -0.00005 0.00000 105 14 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 106 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 107 15 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 108 2S -0.00000 0.00000 0.00000 0.00000 0.00000 109 16 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 110 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 61 62 63 64 65 61 5 C 1S 2.05159 62 2S -0.01482 0.34094 63 2PX 0.00000 0.00000 0.36004 64 2PY 0.00000 0.00000 0.00000 0.39863 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.38592 66 3S -0.02382 0.17570 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.06815 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.06939 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.11786 70 4XX -0.00122 -0.00341 0.00000 0.00000 0.00000 71 4YY -0.00139 -0.00239 0.00000 0.00000 0.00000 72 4ZZ -0.00104 -0.00914 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00201 0.03249 0.00016 0.07589 0.02221 77 2S -0.00075 0.00875 0.00000 0.05038 0.01508 78 7 O 1S 0.00000 -0.00006 -0.00076 -0.00018 0.00000 79 2S -0.00003 0.00109 0.01468 0.00345 -0.00000 80 2PX -0.00040 0.01812 0.04536 0.01432 0.00001 81 2PY -0.00009 0.00473 0.01538 -0.00021 -0.00001 82 2PZ 0.00000 -0.00000 0.00000 -0.00001 0.00270 83 3S 0.00014 -0.00869 0.01104 0.00390 -0.00000 84 3PX -0.00414 0.03702 0.03426 0.01742 -0.00000 85 3PY -0.00097 0.00985 0.01835 -0.00675 -0.00001 86 3PZ 0.00000 -0.00000 -0.00001 -0.00001 0.00161 87 4XX -0.00020 0.00227 -0.00057 0.00198 -0.00000 88 4YY -0.00001 0.00042 0.00226 -0.00004 -0.00000 89 4ZZ 0.00000 -0.00034 -0.00020 -0.00003 -0.00000 90 4XY -0.00020 0.00187 0.00312 0.00000 0.00000 91 4XZ 0.00000 -0.00000 -0.00001 -0.00000 0.00164 92 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00040 93 8 H 1S 0.00000 -0.00038 -0.00171 -0.00000 -0.00010 94 2S 0.00010 -0.00094 -0.00786 0.00000 -0.00058 95 9 H 1S 0.00000 -0.00028 -0.00032 -0.00029 -0.00021 96 2S 0.00032 -0.00524 -0.00286 -0.00565 -0.00327 97 10 H 1S 0.00000 -0.00001 -0.00004 -0.00000 -0.00000 98 2S 0.00003 -0.00071 -0.00142 0.00032 -0.00003 99 11 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 100 2S -0.00001 0.00019 0.00047 -0.00003 -0.00036 101 12 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00000 -0.00001 0.00000 -0.00000 103 13 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 104 2S -0.00000 0.00001 0.00009 0.00002 0.00005 105 14 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 106 2S -0.00000 0.00000 0.00000 -0.00000 -0.00000 107 15 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 108 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 109 16 H 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 110 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 66 67 68 69 70 66 3S 0.17858 67 3PX 0.00000 0.05472 68 3PY 0.00000 0.00000 0.06417 69 3PZ 0.00000 0.00000 0.00000 0.12945 70 4XX -0.00617 0.00000 0.00000 0.00000 0.00268 71 4YY 0.00186 0.00000 0.00000 0.00000 -0.00043 72 4ZZ -0.00327 0.00000 0.00000 0.00000 -0.00021 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.04440 -0.00034 0.02858 0.00910 -0.00161 77 2S 0.03781 -0.00026 0.01982 0.00652 -0.00479 78 7 O 1S 0.00045 0.00082 -0.00013 0.00000 -0.00014 79 2S -0.01013 -0.00932 0.00042 -0.00001 0.00287 80 2PX 0.00594 0.00585 -0.00047 0.00002 0.00169 81 2PY -0.00268 0.00906 0.00426 0.00001 0.00362 82 2PZ 0.00001 -0.00001 0.00000 0.00564 0.00000 83 3S -0.01962 -0.03688 0.00521 -0.00004 0.00371 84 3PX 0.00971 0.00294 -0.00164 0.00002 0.00187 85 3PY -0.00704 0.01385 0.00847 0.00002 0.00468 86 3PZ 0.00003 -0.00003 0.00001 0.00515 0.00001 87 4XX 0.00134 -0.00062 0.00044 0.00000 0.00008 88 4YY -0.00090 0.00320 -0.00065 0.00000 0.00033 89 4ZZ -0.00071 0.00034 0.00003 0.00000 -0.00006 90 4XY 0.00045 0.00019 0.00031 0.00000 0.00001 91 4XZ -0.00000 -0.00000 -0.00000 0.00089 0.00000 92 4YZ 0.00000 -0.00000 -0.00000 0.00032 -0.00000 93 8 H 1S -0.00567 0.00043 -0.00003 0.00058 0.00027 94 2S -0.00480 -0.00030 -0.00001 0.00026 0.00010 95 9 H 1S -0.00293 -0.00312 0.00082 -0.00061 -0.00003 96 2S -0.00952 -0.00644 -0.00018 -0.00229 -0.00063 97 10 H 1S -0.00089 0.00002 -0.00005 0.00001 0.00000 98 2S -0.00424 -0.00171 0.00032 0.00001 -0.00009 99 11 H 1S 0.00011 0.00008 -0.00003 -0.00027 -0.00000 100 2S 0.00148 0.00136 -0.00025 -0.00270 -0.00002 101 12 H 1S 0.00000 0.00001 0.00000 0.00000 -0.00000 102 2S -0.00003 0.00011 0.00005 0.00000 0.00000 103 13 H 1S 0.00001 -0.00002 0.00000 0.00000 -0.00000 104 2S 0.00020 0.00032 0.00026 0.00053 -0.00000 105 14 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 106 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 107 15 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 108 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 109 16 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 110 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 71 72 73 74 75 71 4YY 0.00175 72 4ZZ 0.00020 0.00120 73 4XY 0.00000 0.00000 0.00221 74 4XZ 0.00000 0.00000 0.00000 0.00176 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00099 76 6 H 1S 0.00508 -0.00010 0.00001 0.00005 0.00297 77 2S 0.00629 0.00110 0.00000 0.00002 0.00059 78 7 O 1S 0.00000 0.00000 -0.00012 0.00000 -0.00000 79 2S -0.00012 -0.00020 0.00219 -0.00000 0.00000 80 2PX -0.00044 -0.00049 0.00428 0.00000 0.00000 81 2PY 0.00006 -0.00015 -0.00015 -0.00000 0.00000 82 2PZ 0.00000 0.00000 -0.00000 0.00286 0.00049 83 3S 0.00040 -0.00110 0.00219 -0.00000 0.00000 84 3PX -0.00147 -0.00214 0.00144 0.00000 0.00000 85 3PY -0.00105 -0.00092 0.00086 -0.00000 -0.00000 86 3PZ 0.00000 -0.00000 -0.00000 0.00447 0.00075 87 4XX -0.00007 -0.00006 0.00004 0.00000 -0.00000 88 4YY -0.00004 -0.00001 0.00000 -0.00000 0.00000 89 4ZZ 0.00001 0.00004 0.00000 -0.00000 -0.00000 90 4XY 0.00000 -0.00005 -0.00001 0.00000 0.00000 91 4XZ -0.00000 -0.00000 -0.00000 -0.00003 0.00000 92 4YZ -0.00000 0.00000 -0.00000 0.00017 -0.00000 93 8 H 1S -0.00003 0.00001 -0.00000 0.00010 0.00000 94 2S -0.00031 0.00025 -0.00001 0.00013 0.00000 95 9 H 1S 0.00009 0.00002 0.00005 0.00001 0.00007 96 2S 0.00111 0.00036 0.00006 -0.00005 0.00025 97 10 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 98 2S 0.00008 0.00002 0.00001 -0.00000 -0.00000 99 11 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 100 2S 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 101 12 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 102 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 104 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 105 14 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 106 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 107 15 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 108 2S -0.00000 0.00000 0.00000 -0.00000 0.00000 109 16 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 110 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 76 77 78 79 80 76 6 H 1S 0.21921 77 2S 0.11797 0.17841 78 7 O 1S 0.00000 -0.00004 2.07414 79 2S -0.00003 0.00018 -0.04123 0.50621 80 2PX -0.00009 -0.00275 0.00000 0.00000 0.55674 81 2PY -0.00019 -0.00548 0.00000 0.00000 0.00000 82 2PZ -0.00003 -0.00074 0.00000 0.00000 0.00000 83 3S -0.00034 0.00624 -0.03880 0.42997 0.00000 84 3PX -0.00219 -0.01069 0.00000 0.00000 0.15261 85 3PY -0.00472 -0.02121 0.00000 0.00000 0.00000 86 3PZ -0.00064 -0.00285 0.00000 0.00000 0.00000 87 4XX -0.00002 -0.00034 -0.00066 0.00446 0.00000 88 4YY -0.00000 -0.00046 -0.00043 -0.00349 0.00000 89 4ZZ -0.00000 -0.00006 -0.00046 -0.00291 0.00000 90 4XY 0.00005 -0.00001 0.00000 0.00000 0.00000 91 4XZ 0.00001 0.00002 0.00000 0.00000 0.00000 92 4YZ -0.00001 -0.00007 0.00000 0.00000 0.00000 93 8 H 1S -0.00008 -0.00254 -0.00111 0.01927 0.03468 94 2S -0.00108 -0.00564 0.00098 -0.01307 0.01007 95 9 H 1S 0.00000 0.00048 0.00000 -0.00000 -0.00000 96 2S 0.00045 0.00594 -0.00000 0.00001 -0.00049 97 10 H 1S -0.00000 0.00066 -0.00000 -0.00000 0.00000 98 2S 0.00060 0.00614 0.00000 -0.00000 0.00000 99 11 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 100 2S 0.00001 0.00004 0.00000 -0.00000 -0.00000 101 12 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 102 2S 0.00000 0.00002 0.00000 -0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 104 2S 0.00000 0.00006 0.00000 -0.00000 -0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 107 15 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 109 16 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 110 2S -0.00000 -0.00000 -0.00000 0.00000 0.00000 81 82 83 84 85 81 2PY 0.70984 82 2PZ 0.00000 0.76311 83 3S 0.00000 0.00000 0.70090 84 3PX 0.00000 0.00000 0.00000 0.17178 85 3PY 0.23487 0.00000 0.00000 0.00000 0.31333 86 3PZ 0.00000 0.26956 0.00000 0.00000 0.00000 87 4XX 0.00000 0.00000 0.00561 0.00000 0.00000 88 4YY 0.00000 0.00000 -0.01313 0.00000 0.00000 89 4ZZ 0.00000 0.00000 -0.00556 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.03357 0.02275 0.00493 0.03213 0.04183 94 2S 0.00940 0.00645 -0.05281 0.01461 0.01925 95 9 H 1S 0.00000 -0.00000 -0.00030 -0.00045 0.00010 96 2S 0.00031 0.00014 -0.00102 -0.00333 0.00192 97 10 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00000 0.00000 0.00004 -0.00000 99 11 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 100 2S 0.00000 0.00000 -0.00002 -0.00007 0.00001 101 12 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 102 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 103 13 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 104 2S -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 105 14 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 106 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 108 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 109 16 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 110 2S 0.00000 -0.00000 -0.00000 0.00000 0.00000 86 87 88 89 90 86 3PZ 0.38569 87 4XX 0.00000 0.00069 88 4YY 0.00000 -0.00003 0.00348 89 4ZZ 0.00000 -0.00000 -0.00011 0.00131 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00185 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.02606 0.00020 0.00414 0.00127 0.00306 94 2S 0.01197 -0.00017 0.00314 0.00137 0.00027 95 9 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 96 2S 0.00083 -0.00007 0.00001 0.00003 0.00001 97 10 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 98 2S -0.00000 -0.00000 0.00000 -0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 100 2S 0.00005 0.00000 0.00000 -0.00000 -0.00000 101 12 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 102 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00000 0.00000 -0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 -0.00000 0.00000 0.00000 107 15 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 109 16 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 91 92 93 94 95 91 4XZ 0.00091 92 4YZ 0.00000 0.00194 93 8 H 1S 0.00172 0.00287 0.19843 94 2S 0.00013 0.00025 0.06122 0.05617 95 9 H 1S 0.00000 0.00000 0.00000 0.00002 0.21446 96 2S -0.00001 -0.00000 -0.00001 -0.00007 0.11293 97 10 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 98 2S -0.00000 -0.00000 -0.00000 0.00000 0.00038 99 11 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 100 2S -0.00000 0.00000 0.00000 0.00000 -0.00036 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 102 2S -0.00000 0.00000 0.00000 0.00000 0.00029 103 13 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 108 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 109 16 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 96 97 98 99 100 96 2S 0.16059 97 10 H 1S 0.00033 0.21557 98 2S 0.00439 0.11663 0.16788 99 11 H 1S -0.00032 -0.00047 -0.00760 0.21494 100 2S -0.00149 -0.00749 -0.02290 0.11721 0.17160 101 12 H 1S 0.00023 0.00000 0.00042 -0.00001 -0.00064 102 2S 0.00301 0.00042 0.00495 -0.00063 -0.00349 103 13 H 1S -0.00001 -0.00001 -0.00069 0.00000 0.00043 104 2S -0.00018 -0.00073 -0.00410 0.00046 0.00552 105 14 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 106 2S 0.00000 0.00001 -0.00006 0.00001 -0.00007 107 15 H 1S 0.00000 -0.00000 -0.00001 -0.00000 0.00042 108 2S 0.00000 -0.00002 -0.00035 0.00044 0.00457 109 16 H 1S -0.00000 -0.00000 0.00036 -0.00000 -0.00001 110 2S 0.00000 0.00038 0.00399 -0.00002 -0.00033 101 102 103 104 105 101 12 H 1S 0.21472 102 2S 0.11533 0.16240 103 13 H 1S -0.00048 -0.00764 0.21426 104 2S -0.00763 -0.02286 0.11401 0.16353 105 14 H 1S -0.00001 -0.00046 -0.00001 -0.00045 0.21189 106 2S -0.00044 -0.00194 -0.00041 -0.00192 0.10966 107 15 H 1S -0.00001 -0.00057 0.00000 0.00036 -0.00042 108 2S -0.00059 -0.00322 0.00041 0.00441 -0.00647 109 16 H 1S 0.00000 0.00037 -0.00001 -0.00055 -0.00042 110 2S 0.00042 0.00445 -0.00059 -0.00319 -0.00653 106 107 108 109 110 106 2S 0.14485 107 15 H 1S -0.00638 0.21174 108 2S -0.01791 0.10993 0.14779 109 16 H 1S -0.00641 -0.00043 -0.00665 0.21186 110 2S -0.01816 -0.00670 -0.01924 0.11048 0.14898 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.67706 3 2PX 0.69780 4 2PY 0.70906 5 2PZ 0.71311 6 3S 0.63509 7 3PX 0.29893 8 3PY 0.33998 9 3PZ 0.35224 10 4XX -0.00152 11 4YY 0.00395 12 4ZZ 0.00539 13 4XY 0.00709 14 4XZ 0.00669 15 4YZ 0.00590 16 2 C 1S 1.99208 17 2S 0.68086 18 2PX 0.68485 19 2PY 0.70019 20 2PZ 0.70992 21 3S 0.59337 22 3PX 0.23692 23 3PY 0.29631 24 3PZ 0.32200 25 4XX -0.00377 26 4YY 0.00327 27 4ZZ 0.00580 28 4XY 0.00703 29 4XZ 0.00656 30 4YZ 0.00616 31 3 C 1S 1.99210 32 2S 0.68035 33 2PX 0.69438 34 2PY 0.70117 35 2PZ 0.71030 36 3S 0.60610 37 3PX 0.27074 38 3PY 0.29218 39 3PZ 0.32284 40 4XX -0.00215 41 4YY 0.00284 42 4ZZ 0.00492 43 4XY 0.00740 44 4XZ 0.00756 45 4YZ 0.00627 46 4 C 1S 1.99182 47 2S 0.69871 48 2PX 0.73043 49 2PY 0.70426 50 2PZ 0.64966 51 3S 0.50992 52 3PX 0.20469 53 3PY 0.24377 54 3PZ 0.37967 55 4XX 0.00108 56 4YY 0.00231 57 4ZZ -0.01620 58 4XY 0.00831 59 4XZ 0.00712 60 4YZ 0.00479 61 5 C 1S 1.99169 62 2S 0.71382 63 2PX 0.65898 64 2PY 0.69442 65 2PZ 0.65308 66 3S 0.41290 67 3PX 0.14281 68 3PY 0.23941 69 3PZ 0.37614 70 4XX 0.00747 71 4YY 0.00297 72 4ZZ -0.01726 73 4XY 0.01798 74 4XZ 0.01454 75 4YZ 0.00687 76 6 H 1S 0.53573 77 2S 0.34379 78 7 O 1S 1.99238 79 2S 0.90261 80 2PX 0.84474 81 2PY 1.01608 82 2PZ 1.06971 83 3S 0.97454 84 3PX 0.45214 85 3PY 0.62321 86 3PZ 0.68444 87 4XX 0.01533 88 4YY -0.00182 89 4ZZ -0.00590 90 4XY 0.01103 91 4XZ 0.00554 92 4YZ 0.00585 93 8 H 1S 0.47875 94 2S 0.11396 95 9 H 1S 0.52841 96 2S 0.34558 97 10 H 1S 0.53155 98 2S 0.34166 99 11 H 1S 0.52929 100 2S 0.33521 101 12 H 1S 0.53097 102 2S 0.33659 103 13 H 1S 0.53040 104 2S 0.33442 105 14 H 1S 0.52683 106 2S 0.33049 107 15 H 1S 0.52680 108 2S 0.33199 109 16 H 1S 0.52703 110 2S 0.33325 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.074106 0.357625 -0.040655 0.004026 0.000015 -0.000006 2 C 0.357625 5.003132 0.370967 -0.048225 -0.002201 0.000115 3 C -0.040655 0.370967 4.997620 0.387113 -0.010056 -0.006945 4 C 0.004026 -0.048225 0.387113 4.932788 0.664117 -0.063251 5 C 0.000015 -0.002201 -0.010056 0.664117 4.706354 0.357435 6 H -0.000006 0.000115 -0.006945 -0.063251 0.357435 0.633565 7 O 0.000000 0.000002 0.002055 -0.043200 0.268228 -0.046458 8 H -0.000000 0.000002 -0.000237 0.006615 -0.020501 -0.009341 9 H -0.000011 -0.002102 -0.049698 0.354930 -0.040772 0.006860 10 H -0.002708 -0.038159 0.366148 -0.039046 -0.008388 0.007402 11 H -0.002202 -0.051587 0.367185 -0.035885 -0.000015 0.000050 12 H -0.038111 0.378078 -0.042269 -0.002025 0.000140 0.000018 13 H -0.036215 0.370631 -0.039437 0.002407 0.001468 0.000066 14 H 0.372353 -0.026466 0.003992 -0.000131 0.000000 0.000000 15 H 0.377329 -0.035254 -0.004330 0.000020 -0.000003 0.000000 16 H 0.377101 -0.034991 -0.004443 0.000092 0.000005 -0.000001 7 8 9 10 11 12 1 C 0.000000 -0.000000 -0.000011 -0.002708 -0.002202 -0.038111 2 C 0.000002 0.000002 -0.002102 -0.038159 -0.051587 0.378078 3 C 0.002055 -0.000237 -0.049698 0.366148 0.367185 -0.042269 4 C -0.043200 0.006615 0.354930 -0.039046 -0.035885 -0.002025 5 C 0.268228 -0.020501 -0.040772 -0.008388 -0.000015 0.000140 6 H -0.046458 -0.009341 0.006860 0.007402 0.000050 0.000018 7 O 8.172417 0.239209 -0.002322 0.000041 -0.000032 0.000001 8 H 0.239209 0.377031 -0.000071 0.000002 0.000004 0.000000 9 H -0.002322 -0.000071 0.600910 0.005098 -0.002173 0.003531 10 H 0.000041 0.000002 0.005098 0.616719 -0.038463 0.005798 11 H -0.000032 0.000004 -0.002173 -0.038463 0.620962 -0.004766 12 H 0.000001 0.000000 0.003531 0.005798 -0.004766 0.607792 13 H -0.000031 0.000001 -0.000199 -0.005524 0.006409 -0.038613 14 H -0.000000 0.000000 0.000002 -0.000055 -0.000070 -0.002859 15 H -0.000000 0.000000 0.000002 -0.000379 0.005434 -0.004386 16 H 0.000000 0.000000 0.000004 0.004728 -0.000359 0.005231 13 14 15 16 1 C -0.036215 0.372353 0.377329 0.377101 2 C 0.370631 -0.026466 -0.035254 -0.034991 3 C -0.039437 0.003992 -0.004330 -0.004443 4 C 0.002407 -0.000131 0.000020 0.000092 5 C 0.001468 0.000000 -0.000003 0.000005 6 H 0.000066 0.000000 0.000000 -0.000001 7 O -0.000031 -0.000000 -0.000000 0.000000 8 H 0.000001 0.000000 0.000000 0.000000 9 H -0.000199 0.000002 0.000002 0.000004 10 H -0.005524 -0.000055 -0.000379 0.004728 11 H 0.006409 -0.000070 0.005434 -0.000359 12 H -0.038613 -0.002859 -0.004386 0.005231 13 H 0.605797 -0.002789 0.005177 -0.004332 14 H -0.002789 0.576053 -0.031184 -0.031528 15 H 0.005177 -0.031184 0.579398 -0.033026 16 H -0.004332 -0.031528 -0.033026 0.581803 Mulliken charges: 1 1 C -0.442646 2 C -0.241568 3 C -0.297009 4 C -0.120346 5 C 0.084172 6 H 0.120489 7 O -0.589908 8 H 0.407287 9 H 0.126010 10 H 0.126786 11 H 0.135507 12 H 0.132440 13 H 0.135184 14 H 0.142681 15 H 0.141202 16 H 0.139718 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019045 2 C 0.026057 3 C -0.034716 4 C 0.005665 5 C 0.204662 7 O -0.182621 Electronic spatial extent (au): = 999.7297 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4266 Y= 1.3988 Z= -0.9326 Tot= 1.7345 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1973 YY= -37.6145 ZZ= -37.9830 XY= 5.0371 XZ= -4.1027 YZ= -1.8582 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4010 YY= -1.0162 ZZ= -1.3848 XY= 5.0371 XZ= -4.1027 YZ= -1.8582 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.1089 YYY= -0.0642 ZZZ= -1.7390 XYY= 5.6039 XXY= 15.1779 XXZ= -15.3386 XZZ= 5.7099 YZZ= -0.1481 YYZ= -0.8218 XYZ= -3.6563 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -978.0328 YYYY= -98.4725 ZZZZ= -86.6756 XXXY= 60.4982 XXXZ= -59.7495 YYYX= 0.3437 YYYZ= -4.0279 ZZZX= -8.6473 ZZZY= -0.8567 XXYY= -197.7753 XXZZ= -188.0776 YYZZ= -30.7045 XXYZ= -8.8854 YYXZ= -1.3629 ZZXY= 0.6834 N-N= 2.262998648110D+02 E-N=-1.084280722733D+03 KE= 2.691386059002D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168686 29.027938 2 O -10.230618 15.882462 3 O -10.180199 15.885078 4 O -10.175743 15.885280 5 O -10.170098 15.882739 6 O -10.165048 15.880184 7 O -1.044513 2.556103 8 O -0.793962 1.400352 9 O -0.742185 1.532778 10 O -0.667933 1.540321 11 O -0.587199 1.427212 12 O -0.554092 1.298330 13 O -0.534412 1.621118 14 O -0.462227 1.051621 15 O -0.431245 1.310729 16 O -0.417188 1.109806 17 O -0.395634 1.183955 18 O -0.372076 1.677892 19 O -0.366472 1.433533 20 O -0.345166 1.687694 21 O -0.335521 1.427988 22 O -0.332714 1.209936 23 O -0.323039 1.066821 24 O -0.210084 1.589434 25 V 0.047925 1.550984 26 V 0.063760 1.199221 27 V 0.102209 0.916333 28 V 0.126421 0.964146 29 V 0.140840 1.050004 30 V 0.154300 0.986537 31 V 0.168502 1.016396 32 V 0.181660 1.135972 33 V 0.185586 1.218799 34 V 0.196597 0.964876 35 V 0.199302 1.001921 36 V 0.243281 1.997354 37 V 0.255516 1.502457 38 V 0.261582 1.590775 39 V 0.323015 1.549651 40 V 0.409157 1.601870 41 V 0.519959 1.896008 42 V 0.529100 1.755064 43 V 0.534264 1.811595 44 V 0.547379 1.937611 45 V 0.560077 1.712072 46 V 0.601717 2.006278 47 V 0.614880 2.177363 48 V 0.653507 2.233440 49 V 0.664297 2.424809 50 V 0.688409 2.408124 51 V 0.694545 2.083909 52 V 0.708724 2.448405 53 V 0.780205 2.800478 54 V 0.811812 2.578388 55 V 0.840180 2.532960 56 V 0.848206 2.564028 57 V 0.876679 2.620016 58 V 0.877956 2.695368 59 V 0.905480 2.517475 60 V 0.915479 2.602670 61 V 0.922833 2.532102 62 V 0.940409 2.868161 63 V 0.946034 2.749648 64 V 0.952130 3.319461 65 V 0.963850 2.643177 66 V 0.983762 2.729314 67 V 1.063496 2.258154 68 V 1.108907 2.297617 69 V 1.194932 2.587466 70 V 1.218277 2.525479 71 V 1.301374 2.492733 72 V 1.393697 2.526606 73 V 1.423839 2.420740 74 V 1.436332 2.569681 75 V 1.481733 2.678010 76 V 1.540810 2.699411 77 V 1.596003 2.758740 78 V 1.655584 2.698779 79 V 1.686343 2.868426 80 V 1.775085 2.879872 81 V 1.841608 3.133252 82 V 1.866064 3.245478 83 V 1.884396 3.260843 84 V 1.917092 3.193721 85 V 1.945813 3.262025 86 V 1.972530 3.285980 87 V 1.980610 3.309244 88 V 2.038424 3.303255 89 V 2.129379 3.439671 90 V 2.160750 3.576212 91 V 2.246892 3.630907 92 V 2.287923 3.660092 93 V 2.304503 3.621111 94 V 2.321365 3.705877 95 V 2.386204 3.730660 96 V 2.421273 3.805474 97 V 2.496458 3.872088 98 V 2.520590 3.794320 99 V 2.534674 4.064111 100 V 2.603113 4.136101 101 V 2.701264 4.298422 102 V 2.846029 4.745648 103 V 2.879404 4.749590 104 V 3.024537 4.691871 105 V 3.771611 10.467222 106 V 4.121774 10.152271 107 V 4.181270 10.158013 108 V 4.306426 10.266919 109 V 4.412978 10.172209 110 V 4.517581 10.333734 Total kinetic energy from orbitals= 2.691386059002D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/513670/Gau-27071.EIn" output file "/scratch/webmo-13362/513670/Gau-27071.EOu" message file "/scratch/webmo-13362/513670/Gau-27071.EMs" fchk file "/scratch/webmo-13362/513670/Gau-27071.EFC" mat. el file "/scratch/webmo-13362/513670/Gau-27071.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/513670/Gau-27071.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 44 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 44 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 44 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 106 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 106 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 106 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 132 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 16 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 30 to matrix element file. Write BOND TYPES from file 0 offset 0 length 30 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 16 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 16 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 16 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 16 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 16 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 64 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 16 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 16 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 16 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 16 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 16 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 16 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 16 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 48 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 48 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 6105 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 6105 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 6105 length 6105 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 6105 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 12100 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 18315 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 110 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 12100 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 6105 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 6105 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 6105 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 6105 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C5H10O pentanal enol tautomer NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.17006 2 C 1 s Val( 2s) 1.10827 -0.17760 3 C 1 s Ryd( 3s) 0.00028 1.27552 4 C 1 s Ryd( 4s) 0.00003 4.25298 5 C 1 px Val( 2p) 1.11196 -0.04888 6 C 1 px Ryd( 3p) 0.00110 0.60255 7 C 1 py Val( 2p) 1.21443 -0.06717 8 C 1 py Ryd( 3p) 0.00131 0.65846 9 C 1 pz Val( 2p) 1.23800 -0.07167 10 C 1 pz Ryd( 3p) 0.00127 0.66836 11 C 1 dxy Ryd( 3d) 0.00077 2.07759 12 C 1 dxz Ryd( 3d) 0.00069 1.97288 13 C 1 dyz Ryd( 3d) 0.00083 2.00594 14 C 1 dx2y2 Ryd( 3d) 0.00083 2.07378 15 C 1 dz2 Ryd( 3d) 0.00103 2.10959 16 C 2 s Cor( 1s) 1.99999 -10.17570 17 C 2 s Val( 2s) 1.04684 -0.15464 18 C 2 s Ryd( 3s) 0.00080 1.37227 19 C 2 s Ryd( 4s) 0.00004 4.32858 20 C 2 px Val( 2p) 1.03115 -0.03306 21 C 2 px Ryd( 3p) 0.00137 0.69819 22 C 2 py Val( 2p) 1.16063 -0.05494 23 C 2 py Ryd( 3p) 0.00132 0.67322 24 C 2 pz Val( 2p) 1.20304 -0.06231 25 C 2 pz Ryd( 3p) 0.00231 0.76298 26 C 2 dxy Ryd( 3d) 0.00059 2.13824 27 C 2 dxz Ryd( 3d) 0.00058 2.01807 28 C 2 dyz Ryd( 3d) 0.00075 2.03558 29 C 2 dx2y2 Ryd( 3d) 0.00098 2.12527 30 C 2 dz2 Ryd( 3d) 0.00118 2.15204 31 C 3 s Cor( 1s) 1.99999 -10.18016 32 C 3 s Val( 2s) 1.04002 -0.14753 33 C 3 s Ryd( 3s) 0.00080 1.37533 34 C 3 s Ryd( 4s) 0.00004 4.34445 35 C 3 px Val( 2p) 1.05152 -0.03465 36 C 3 px Ryd( 3p) 0.00231 0.71454 37 C 3 py Val( 2p) 1.16511 -0.05967 38 C 3 py Ryd( 3p) 0.00236 0.72381 39 C 3 pz Val( 2p) 1.20716 -0.06892 40 C 3 pz Ryd( 3p) 0.00255 0.79371 41 C 3 dxy Ryd( 3d) 0.00061 2.17081 42 C 3 dxz Ryd( 3d) 0.00069 2.03494 43 C 3 dyz Ryd( 3d) 0.00076 2.05370 44 C 3 dx2y2 Ryd( 3d) 0.00096 2.15205 45 C 3 dz2 Ryd( 3d) 0.00115 2.15017 46 C 4 s Cor( 1s) 2.00000 -10.16502 47 C 4 s Val( 2s) 0.97710 -0.09176 48 C 4 s Ryd( 3s) 0.00154 1.06800 49 C 4 s Ryd( 4s) 0.00006 4.25310 50 C 4 px Val( 2p) 1.05068 0.01143 51 C 4 px Ryd( 3p) 0.00489 0.77987 52 C 4 py Val( 2p) 1.16310 -0.03666 53 C 4 py Ryd( 3p) 0.00320 0.95649 54 C 4 pz Val( 2p) 1.11134 -0.06594 55 C 4 pz Ryd( 3p) 0.00311 0.71966 56 C 4 dxy Ryd( 3d) 0.00079 2.23968 57 C 4 dxz Ryd( 3d) 0.00067 2.14301 58 C 4 dyz Ryd( 3d) 0.00069 2.08620 59 C 4 dx2y2 Ryd( 3d) 0.00075 2.26558 60 C 4 dz2 Ryd( 3d) 0.00069 2.02494 61 C 5 s Cor( 1s) 2.00000 -10.23059 62 C 5 s Val( 2s) 0.93471 -0.11102 63 C 5 s Ryd( 3s) 0.00283 1.05485 64 C 5 s Ryd( 4s) 0.00011 3.92645 65 C 5 px Val( 2p) 0.80784 0.01398 66 C 5 px Ryd( 3p) 0.00323 0.65086 67 C 5 py Val( 2p) 1.06111 -0.04383 68 C 5 py Ryd( 3p) 0.00399 0.84125 69 C 5 pz Val( 2p) 1.05640 -0.08406 70 C 5 pz Ryd( 3p) 0.00169 0.64243 71 C 5 dxy Ryd( 3d) 0.00170 2.24935 72 C 5 dxz Ryd( 3d) 0.00163 2.15598 73 C 5 dyz Ryd( 3d) 0.00092 2.08187 74 C 5 dx2y2 Ryd( 3d) 0.00150 2.27445 75 C 5 dz2 Ryd( 3d) 0.00073 2.01271 76 H 6 s Val( 1s) 0.81232 0.07138 77 H 6 s Ryd( 2s) 0.00149 0.60906 78 O 7 s Cor( 1s) 2.00000 -19.16864 79 O 7 s Val( 2s) 1.67513 -0.73371 80 O 7 s Ryd( 3s) 0.00077 1.68281 81 O 7 s Ryd( 4s) 0.00004 3.58448 82 O 7 px Val( 2p) 1.44745 -0.27804 83 O 7 px Ryd( 3p) 0.00169 1.14126 84 O 7 py Val( 2p) 1.75520 -0.30808 85 O 7 py Ryd( 3p) 0.00147 1.09515 86 O 7 pz Val( 2p) 1.81088 -0.30089 87 O 7 pz Ryd( 3p) 0.00156 1.02902 88 O 7 dxy Ryd( 3d) 0.00228 2.28956 89 O 7 dxz Ryd( 3d) 0.00100 2.03487 90 O 7 dyz Ryd( 3d) 0.00271 2.00780 91 O 7 dx2y2 Ryd( 3d) 0.00170 2.10332 92 O 7 dz2 Ryd( 3d) 0.00161 1.94669 93 H 8 s Val( 1s) 0.51248 0.14013 94 H 8 s Ryd( 2s) 0.00130 0.62935 95 H 9 s Val( 1s) 0.76780 0.11638 96 H 9 s Ryd( 2s) 0.00142 0.63248 97 H 10 s Val( 1s) 0.77089 0.10088 98 H 10 s Ryd( 2s) 0.00172 0.69035 99 H 11 s Val( 1s) 0.76359 0.10449 100 H 11 s Ryd( 2s) 0.00192 0.68262 101 H 12 s Val( 1s) 0.76998 0.10919 102 H 12 s Ryd( 2s) 0.00159 0.67802 103 H 13 s Val( 1s) 0.76678 0.11367 104 H 13 s Ryd( 2s) 0.00186 0.67312 105 H 14 s Val( 1s) 0.76543 0.10940 106 H 14 s Ryd( 2s) 0.00077 0.66035 107 H 15 s Val( 1s) 0.77344 0.10393 108 H 15 s Ryd( 2s) 0.00109 0.67476 109 H 16 s Val( 1s) 0.77420 0.10320 110 H 16 s Ryd( 2s) 0.00107 0.67417 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.68079 1.99999 4.67266 0.00814 6.68079 C 2 -0.45156 1.99999 4.44166 0.00991 6.45156 C 3 -0.47602 1.99999 4.46380 0.01223 6.47602 C 4 -0.31860 2.00000 4.30221 0.01639 6.31860 C 5 0.12161 2.00000 3.86006 0.01833 5.87839 H 6 0.18619 0.00000 0.81232 0.00149 0.81381 O 7 -0.70347 2.00000 6.68865 0.01482 8.70347 H 8 0.48621 0.00000 0.51248 0.00130 0.51379 H 9 0.23078 0.00000 0.76780 0.00142 0.76922 H 10 0.22739 0.00000 0.77089 0.00172 0.77261 H 11 0.23449 0.00000 0.76359 0.00192 0.76551 H 12 0.22843 0.00000 0.76998 0.00159 0.77157 H 13 0.23136 0.00000 0.76678 0.00186 0.76864 H 14 0.23379 0.00000 0.76543 0.00077 0.76621 H 15 0.22547 0.00000 0.77344 0.00109 0.77453 H 16 0.22473 0.00000 0.77420 0.00107 0.77527 ==================================================================== * Total * 0.00000 11.99997 35.90597 0.09406 48.00000 Natural Population --------------------------------------------------------- Core 11.99997 ( 99.9998% of 12) Valence 35.90597 ( 99.7388% of 36) Natural Minimal Basis 47.90594 ( 99.8041% of 48) Natural Rydberg Basis 0.09406 ( 0.1959% of 48) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.56) C 2 [core]2s( 1.05)2p( 3.39) C 3 [core]2s( 1.04)2p( 3.42)3p( 0.01) C 4 [core]2s( 0.98)2p( 3.33)3p( 0.01) C 5 [core]2s( 0.93)2p( 2.93)3p( 0.01)3d( 0.01) H 6 1s( 0.81) O 7 [core]2s( 1.68)2p( 5.01)3d( 0.01) H 8 1s( 0.51) H 9 1s( 0.77) H 10 1s( 0.77) H 11 1s( 0.76) H 12 1s( 0.77) H 13 1s( 0.77) H 14 1s( 0.77) H 15 1s( 0.77) H 16 1s( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 46.84909 1.15091 6 16 0 2 1 1 2 2 1.87 47.61310 0.38690 6 16 0 2 0 1 3 2 1.50 47.61310 0.38690 6 16 0 2 0 1 4 2 1.87 47.61310 0.38690 6 16 0 2 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99997 (100.000% of 12) Valence Lewis 35.61313 ( 98.925% of 36) ================== ============================= Total Lewis 47.61310 ( 99.194% of 48) ----------------------------------------------------- Valence non-Lewis 0.33184 ( 0.691% of 48) Rydberg non-Lewis 0.05506 ( 0.115% of 48) ================== ============================= Total non-Lewis 0.38690 ( 0.806% of 48) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) O 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.98285) LP ( 1) O 7 s( 46.31%)p 1.16( 53.61%)d 0.00( 0.08%) 0.0000 0.6805 0.0110 0.0006 0.2209 -0.0001 -0.6329 0.0063 0.2944 -0.0035 0.0122 -0.0083 0.0137 0.0182 0.0039 8. (1.87975) LP ( 2) O 7 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0009 0.0000 0.0000 -0.2242 0.0025 -0.4732 0.0053 -0.8511 0.0095 -0.0024 0.0116 -0.0197 0.0170 0.0219 9. (1.99013) BD ( 1) C 1- C 2 ( 49.91%) 0.7065* C 1 s( 28.87%)p 2.46( 71.08%)d 0.00( 0.05%) 0.0000 0.5372 -0.0101 -0.0030 0.7734 0.0022 -0.3336 -0.0110 -0.0344 -0.0060 -0.0139 -0.0013 0.0005 0.0135 -0.0111 ( 50.09%) 0.7077* C 2 s( 27.34%)p 2.66( 72.61%)d 0.00( 0.05%) 0.0000 0.5226 -0.0144 -0.0016 -0.7799 -0.0127 0.3411 -0.0061 0.0366 -0.0062 -0.0146 -0.0021 0.0010 0.0124 -0.0113 10. (1.99015) BD ( 1) C 1- H 14 ( 61.69%) 0.7854* C 1 s( 23.92%)p 3.18( 75.99%)d 0.00( 0.09%) 0.0000 0.4891 0.0007 0.0009 -0.5779 -0.0041 -0.5118 0.0105 -0.4048 0.0051 0.0196 0.0155 0.0141 0.0020 -0.0052 ( 38.31%) 0.6190* H 14 s(100.00%) 1.0000 0.0003 11. (1.99116) BD ( 1) C 1- H 15 ( 61.41%) 0.7836* C 1 s( 23.61%)p 3.23( 76.30%)d 0.00( 0.09%) 0.0000 0.4859 0.0039 0.0009 -0.2575 -0.0135 0.0992 0.0030 0.8287 -0.0060 -0.0019 -0.0137 0.0055 0.0020 0.0253 ( 38.59%) 0.6212* H 15 s(100.00%) 1.0000 0.0014 12. (1.99124) BD ( 1) C 1- H 16 ( 61.37%) 0.7834* C 1 s( 23.59%)p 3.23( 76.32%)d 0.00( 0.09%) 0.0000 0.4857 0.0038 0.0009 -0.0156 -0.0148 0.7847 -0.0011 -0.3834 0.0014 -0.0005 0.0001 -0.0202 -0.0204 -0.0065 ( 38.63%) 0.6215* H 16 s(100.00%) 1.0000 0.0013 13. (1.97938) BD ( 1) C 2- C 3 ( 49.54%) 0.7039* C 2 s( 27.16%)p 2.68( 72.79%)d 0.00( 0.05%) 0.0000 0.5211 -0.0079 -0.0016 0.5803 0.0035 0.4863 0.0005 0.3933 0.0016 0.0148 0.0122 0.0104 0.0022 -0.0038 ( 50.46%) 0.7103* C 3 s( 27.35%)p 2.65( 72.60%)d 0.00( 0.04%) 0.0000 0.5229 -0.0086 -0.0017 -0.5775 -0.0034 -0.4868 -0.0016 -0.3943 -0.0065 0.0142 0.0111 0.0101 0.0014 -0.0041 14. (1.98169) BD ( 1) C 2- H 12 ( 61.58%) 0.7847* C 2 s( 22.68%)p 3.41( 77.23%)d 0.00( 0.09%) 0.0000 0.4761 0.0092 0.0014 -0.0119 -0.0002 -0.7960 0.0011 0.3719 -0.0155 0.0006 0.0000 -0.0202 -0.0208 -0.0067 ( 38.42%) 0.6199* H 12 s(100.00%) 1.0000 0.0025 15. (1.98192) BD ( 1) C 2- H 13 ( 61.75%) 0.7858* C 2 s( 22.86%)p 3.37( 77.05%)d 0.00( 0.09%) 0.0000 0.4780 0.0090 0.0014 0.2324 -0.0039 -0.1102 -0.0118 -0.8392 0.0084 -0.0016 -0.0132 0.0060 0.0016 0.0257 ( 38.25%) 0.6185* H 13 s(100.00%) 1.0000 0.0029 16. (1.97707) BD ( 1) C 3- C 4 ( 50.49%) 0.7106* C 3 s( 27.84%)p 2.59( 72.11%)d 0.00( 0.06%) 0.0000 0.5275 -0.0129 -0.0008 0.7754 0.0065 -0.3458 0.0002 -0.0095 0.0116 -0.0154 -0.0009 0.0001 0.0132 -0.0118 ( 49.51%) 0.7036* C 4 s( 33.82%)p 1.96( 66.13%)d 0.00( 0.05%) 0.0000 0.5815 0.0003 -0.0011 -0.7424 -0.0051 0.3314 -0.0040 0.0137 0.0130 -0.0143 -0.0006 -0.0046 0.0102 -0.0129 17. (1.98169) BD ( 1) C 3- H 10 ( 61.54%) 0.7845* C 3 s( 22.55%)p 3.43( 77.36%)d 0.00( 0.09%) 0.0000 0.4748 0.0092 0.0011 0.0251 -0.0037 0.7906 -0.0007 -0.3842 0.0162 0.0018 -0.0011 -0.0203 -0.0198 -0.0067 ( 38.46%) 0.6202* H 10 s(100.00%) 1.0000 0.0028 18. (1.97497) BD ( 1) C 3- H 11 ( 61.94%) 0.7870* C 3 s( 22.28%)p 3.48( 77.63%)d 0.00( 0.09%) 0.0000 0.4720 0.0093 0.0011 -0.2523 0.0098 0.1303 0.0148 0.8339 -0.0059 -0.0022 -0.0134 0.0064 0.0018 0.0251 ( 38.06%) 0.6169* H 11 s(100.00%) 1.0000 0.0040 19. (1.98708) BD ( 1) C 4- C 5 ( 50.34%) 0.7095* C 4 s( 37.70%)p 1.65( 62.22%)d 0.00( 0.07%) 0.0000 0.6136 -0.0220 -0.0009 0.6174 0.0362 0.3225 0.0034 -0.3682 -0.0123 0.0137 -0.0169 -0.0106 0.0103 -0.0064 ( 49.66%) 0.7047* C 5 s( 43.01%)p 1.32( 56.93%)d 0.00( 0.06%) 0.0000 0.6557 -0.0091 -0.0044 -0.5863 -0.0075 -0.3449 -0.0102 0.3261 0.0094 0.0160 -0.0148 -0.0106 0.0062 -0.0048 20. (1.97619) BD ( 2) C 4- C 5 ( 51.98%) 0.7210* C 4 s( 0.02%)p99.99( 99.90%)d 3.83( 0.08%) 0.0000 0.0133 -0.0048 0.0004 0.2396 -0.0087 0.4790 -0.0121 0.8435 -0.0220 0.0131 0.0139 0.0051 -0.0021 -0.0194 ( 48.02%) 0.6930* C 5 s( 0.01%)p99.99( 99.91%)d 5.93( 0.08%) 0.0000 0.0116 -0.0008 -0.0002 0.2148 -0.0074 0.4670 -0.0153 0.8566 -0.0265 -0.0132 -0.0177 -0.0032 -0.0002 0.0176 21. (1.97565) BD ( 1) C 4- H 9 ( 61.64%) 0.7851* C 4 s( 28.43%)p 2.51( 71.49%)d 0.00( 0.08%) 0.0000 0.5329 0.0186 0.0020 0.0921 -0.0006 -0.7452 0.0061 0.3887 -0.0009 -0.0069 0.0018 -0.0201 -0.0162 -0.0078 ( 38.36%) 0.6193* H 9 s(100.00%) 1.0000 0.0028 22. (1.98697) BD ( 1) C 5- H 6 ( 59.86%) 0.7737* C 5 s( 31.78%)p 2.14( 68.12%)d 0.00( 0.10%) 0.0000 0.5630 0.0282 0.0011 -0.0167 0.0000 0.7230 -0.0112 -0.3976 0.0064 -0.0009 0.0004 -0.0229 -0.0207 -0.0049 ( 40.14%) 0.6336* H 6 s(100.00%) 1.0000 0.0046 23. (1.99463) BD ( 1) C 5- O 7 ( 32.31%) 0.5685* C 5 s( 25.26%)p 2.95( 74.56%)d 0.01( 0.19%) 0.0000 0.5009 -0.0399 0.0067 0.7781 0.0497 -0.3703 -0.0234 0.0000 -0.0004 -0.0281 -0.0005 0.0018 0.0255 -0.0210 ( 67.69%) 0.8227* O 7 s( 33.18%)p 2.01( 66.66%)d 0.00( 0.15%) 0.0000 0.5760 -0.0058 -0.0033 -0.7329 -0.0056 0.3598 -0.0011 -0.0063 0.0021 -0.0297 0.0030 -0.0090 0.0103 -0.0211 24. (1.99062) BD ( 1) O 7- H 8 ( 74.41%) 0.8626* O 7 s( 20.47%)p 3.87( 79.32%)d 0.01( 0.20%) 0.0000 0.4522 -0.0158 0.0024 0.6009 0.0318 0.4940 -0.0072 -0.4325 -0.0044 0.0224 -0.0175 -0.0316 -0.0135 -0.0062 ( 25.59%) 0.5058* H 8 s(100.00%) 1.0000 -0.0028 ---------------- non-Lewis ---------------------------------------------------- 25. (0.00703) BD*( 1) C 1- C 2 ( 50.09%) 0.7077* C 1 s( 28.87%)p 2.46( 71.08%)d 0.00( 0.05%) 0.0000 0.5372 -0.0101 -0.0030 0.7734 0.0022 -0.3336 -0.0110 -0.0344 -0.0060 -0.0139 -0.0013 0.0005 0.0135 -0.0111 ( 49.91%) -0.7065* C 2 s( 27.34%)p 2.66( 72.61%)d 0.00( 0.05%) 0.0000 0.5226 -0.0144 -0.0016 -0.7799 -0.0127 0.3411 -0.0061 0.0366 -0.0062 -0.0146 -0.0021 0.0010 0.0124 -0.0113 26. (0.00484) BD*( 1) C 1- H 14 ( 38.31%) 0.6190* C 1 s( 23.92%)p 3.18( 75.99%)d 0.00( 0.09%) 0.0000 -0.4891 -0.0007 -0.0009 0.5779 0.0041 0.5118 -0.0105 0.4048 -0.0051 -0.0196 -0.0155 -0.0141 -0.0020 0.0052 ( 61.69%) -0.7854* H 14 s(100.00%) -1.0000 -0.0003 27. (0.00809) BD*( 1) C 1- H 15 ( 38.59%) 0.6212* C 1 s( 23.61%)p 3.23( 76.30%)d 0.00( 0.09%) 0.0000 -0.4859 -0.0039 -0.0009 0.2575 0.0135 -0.0992 -0.0030 -0.8287 0.0060 0.0019 0.0137 -0.0055 -0.0020 -0.0253 ( 61.41%) -0.7836* H 15 s(100.00%) -1.0000 -0.0014 28. (0.00807) BD*( 1) C 1- H 16 ( 38.63%) 0.6215* C 1 s( 23.59%)p 3.23( 76.32%)d 0.00( 0.09%) 0.0000 -0.4857 -0.0038 -0.0009 0.0156 0.0148 -0.7847 0.0011 0.3834 -0.0014 0.0005 -0.0001 0.0202 0.0204 0.0065 ( 61.37%) -0.7834* H 16 s(100.00%) -1.0000 -0.0013 29. (0.02007) BD*( 1) C 2- C 3 ( 50.46%) 0.7103* C 2 s( 27.16%)p 2.68( 72.79%)d 0.00( 0.05%) 0.0000 0.5211 -0.0079 -0.0016 0.5803 0.0035 0.4863 0.0005 0.3933 0.0016 0.0148 0.0122 0.0104 0.0022 -0.0038 ( 49.54%) -0.7039* C 3 s( 27.35%)p 2.65( 72.60%)d 0.00( 0.04%) 0.0000 0.5229 -0.0086 -0.0017 -0.5775 -0.0034 -0.4868 -0.0016 -0.3943 -0.0065 0.0142 0.0111 0.0101 0.0014 -0.0041 30. (0.01384) BD*( 1) C 2- H 12 ( 38.42%) 0.6199* C 2 s( 22.68%)p 3.41( 77.23%)d 0.00( 0.09%) 0.0000 -0.4761 -0.0092 -0.0014 0.0119 0.0002 0.7960 -0.0011 -0.3719 0.0155 -0.0006 0.0000 0.0202 0.0208 0.0067 ( 61.58%) -0.7847* H 12 s(100.00%) -1.0000 -0.0025 31. (0.01401) BD*( 1) C 2- H 13 ( 38.25%) 0.6185* C 2 s( 22.86%)p 3.37( 77.05%)d 0.00( 0.09%) 0.0000 -0.4780 -0.0090 -0.0014 -0.2324 0.0039 0.1102 0.0118 0.8392 -0.0084 0.0016 0.0132 -0.0060 -0.0016 -0.0257 ( 61.75%) -0.7858* H 13 s(100.00%) -1.0000 -0.0029 32. (0.01081) BD*( 1) C 3- C 4 ( 49.51%) 0.7036* C 3 s( 27.84%)p 2.59( 72.11%)d 0.00( 0.06%) 0.0000 -0.5275 0.0129 0.0008 -0.7754 -0.0065 0.3458 -0.0002 0.0095 -0.0116 0.0154 0.0009 -0.0001 -0.0132 0.0118 ( 50.49%) -0.7106* C 4 s( 33.82%)p 1.96( 66.13%)d 0.00( 0.05%) 0.0000 -0.5815 -0.0003 0.0011 0.7424 0.0051 -0.3314 0.0040 -0.0137 -0.0130 0.0143 0.0006 0.0046 -0.0102 0.0129 33. (0.01415) BD*( 1) C 3- H 10 ( 38.46%) 0.6202* C 3 s( 22.55%)p 3.43( 77.36%)d 0.00( 0.09%) 0.0000 -0.4748 -0.0092 -0.0011 -0.0251 0.0037 -0.7906 0.0007 0.3842 -0.0162 -0.0018 0.0011 0.0203 0.0198 0.0067 ( 61.54%) -0.7845* H 10 s(100.00%) -1.0000 -0.0028 34. (0.01930) BD*( 1) C 3- H 11 ( 38.06%) 0.6169* C 3 s( 22.28%)p 3.48( 77.63%)d 0.00( 0.09%) 0.0000 -0.4720 -0.0093 -0.0011 0.2523 -0.0098 -0.1303 -0.0148 -0.8339 0.0059 0.0022 0.0134 -0.0064 -0.0018 -0.0251 ( 61.94%) -0.7870* H 11 s(100.00%) -1.0000 -0.0040 35. (0.01366) BD*( 1) C 4- C 5 ( 49.66%) 0.7047* C 4 s( 37.70%)p 1.65( 62.22%)d 0.00( 0.07%) 0.0000 -0.6136 0.0220 0.0009 -0.6174 -0.0362 -0.3225 -0.0034 0.3682 0.0123 -0.0137 0.0169 0.0106 -0.0103 0.0064 ( 50.34%) -0.7095* C 5 s( 43.01%)p 1.32( 56.93%)d 0.00( 0.06%) 0.0000 -0.6557 0.0091 0.0044 0.5863 0.0075 0.3449 0.0102 -0.3261 -0.0094 -0.0160 0.0148 0.0106 -0.0062 0.0048 36. (0.13675) BD*( 2) C 4- C 5 ( 48.02%) 0.6930* C 4 s( 0.02%)p99.99( 99.90%)d 3.83( 0.08%) 0.0000 0.0133 -0.0048 0.0004 0.2396 -0.0087 0.4790 -0.0121 0.8435 -0.0220 0.0131 0.0139 0.0051 -0.0021 -0.0194 ( 51.98%) -0.7210* C 5 s( 0.01%)p99.99( 99.91%)d 5.93( 0.08%) 0.0000 0.0116 -0.0008 -0.0002 0.2148 -0.0074 0.4670 -0.0153 0.8566 -0.0265 -0.0132 -0.0177 -0.0032 -0.0002 0.0176 37. (0.01624) BD*( 1) C 4- H 9 ( 38.36%) 0.6193* C 4 s( 28.43%)p 2.51( 71.49%)d 0.00( 0.08%) 0.0000 -0.5329 -0.0186 -0.0020 -0.0921 0.0006 0.7452 -0.0061 -0.3887 0.0009 0.0069 -0.0018 0.0201 0.0162 0.0078 ( 61.64%) -0.7851* H 9 s(100.00%) -1.0000 -0.0028 38. (0.02446) BD*( 1) C 5- H 6 ( 40.14%) 0.6336* C 5 s( 31.78%)p 2.14( 68.12%)d 0.00( 0.10%) 0.0000 -0.5630 -0.0282 -0.0011 0.0167 0.0000 -0.7230 0.0112 0.3976 -0.0064 0.0009 -0.0004 0.0229 0.0207 0.0049 ( 59.86%) -0.7737* H 6 s(100.00%) -1.0000 -0.0046 39. (0.01630) BD*( 1) C 5- O 7 ( 67.69%) 0.8227* C 5 s( 25.26%)p 2.95( 74.56%)d 0.01( 0.19%) 0.0000 0.5009 -0.0399 0.0067 0.7781 0.0497 -0.3703 -0.0234 0.0000 -0.0004 -0.0281 -0.0005 0.0018 0.0255 -0.0210 ( 32.31%) -0.5685* O 7 s( 33.18%)p 2.01( 66.66%)d 0.00( 0.15%) 0.0000 0.5760 -0.0058 -0.0033 -0.7329 -0.0056 0.3598 -0.0011 -0.0063 0.0021 -0.0297 0.0030 -0.0090 0.0103 -0.0211 40. (0.00421) BD*( 1) O 7- H 8 ( 25.59%) 0.5058* O 7 s( 20.47%)p 3.87( 79.32%)d 0.01( 0.20%) 0.0000 -0.4522 0.0158 -0.0024 -0.6009 -0.0318 -0.4940 0.0072 0.4325 0.0044 -0.0224 0.0175 0.0316 0.0135 0.0062 ( 74.41%) -0.8626* H 8 s(100.00%) -1.0000 0.0028 41. (0.00201) RY ( 1) C 1 s( 1.97%)p43.84( 86.36%)d 5.92( 11.67%) 0.0000 -0.0084 0.1395 -0.0124 -0.0105 -0.5078 -0.0155 -0.6237 -0.0112 -0.4652 -0.2085 -0.1842 -0.0038 -0.1907 0.0536 42. (0.00128) RY ( 2) C 1 s( 0.00%)p 1.00( 79.51%)d 0.26( 20.49%) 0.0000 0.0000 0.0016 -0.0006 0.0033 0.1554 0.0094 0.4386 -0.0159 -0.7604 0.1086 -0.2874 0.2075 0.2069 0.1570 43. (0.00014) RY ( 3) C 1 s( 76.07%)p 0.10( 7.54%)d 0.22( 16.39%) 0.0000 0.0044 0.8120 -0.3182 -0.0008 0.2279 0.0062 -0.1485 0.0034 -0.0372 0.0496 0.1559 -0.0382 0.3387 -0.1446 44. (0.00010) RY ( 4) C 1 s( 8.84%)p10.14( 89.62%)d 0.17( 1.54%) 45. (0.00001) RY ( 5) C 1 s( 0.20%)p24.90( 4.95%)d99.99( 94.85%) 46. (0.00000) RY ( 6) C 1 s( 15.16%)p 0.61( 9.29%)d 4.98( 75.55%) 47. (0.00000) RY ( 7) C 1 s( 20.20%)p 0.21( 4.15%)d 3.74( 75.64%) 48. (0.00000) RY ( 8) C 1 s( 7.46%)p 0.93( 6.97%)d11.48( 85.57%) 49. (0.00000) RY ( 9) C 1 s( 65.07%)p 0.04( 2.41%)d 0.50( 32.52%) 50. (0.00000) RY (10) C 1 s( 5.03%)p 1.89( 9.50%)d16.98( 85.47%) 51. (0.00280) RY ( 1) C 2 s( 0.11%)p99.99( 87.42%)d99.99( 12.47%) 0.0000 0.0001 0.0327 -0.0068 -0.0059 -0.2329 -0.0142 -0.3854 0.0261 0.8188 -0.0122 -0.0997 0.1944 0.1303 0.2446 52. (0.00158) RY ( 2) C 2 s( 9.74%)p 7.94( 77.30%)d 1.33( 12.96%) 0.0000 0.0009 0.3079 -0.0511 -0.0010 -0.6568 0.0109 0.5788 0.0012 0.0807 0.0089 -0.0827 0.0509 -0.3372 0.0801 53. (0.00076) RY ( 3) C 2 s( 4.50%)p16.36( 73.67%)d 4.85( 21.83%) 0.0000 0.0098 0.2114 -0.0159 -0.0066 0.6490 0.0095 0.4237 0.0047 0.3684 -0.3298 -0.2596 -0.0480 -0.1950 0.0432 54. (0.00023) RY ( 4) C 2 s( 64.84%)p 0.32( 21.06%)d 0.22( 14.10%) 0.0000 -0.0011 0.8021 -0.0707 -0.0146 0.1517 0.0191 -0.4051 0.0048 -0.1511 0.2329 0.0758 0.0403 -0.2753 0.0604 55. (0.00020) RY ( 5) C 2 s( 0.01%)p 1.76( 0.02%)d99.99( 99.96%) 0.0000 0.0001 0.0099 -0.0066 0.0002 0.0016 -0.0007 0.0092 0.0012 -0.0126 0.4848 -0.7846 0.0453 0.1477 -0.3536 56. (0.00014) RY ( 6) C 2 s( 28.66%)p 0.30( 8.60%)d 2.19( 62.74%) 0.0000 -0.0054 -0.3176 0.4310 -0.0021 -0.0085 0.0132 -0.2532 0.0079 -0.1468 -0.0658 -0.3111 0.0497 -0.6511 0.3160 57. (0.00004) RY ( 7) C 2 s( 6.88%)p 2.68( 18.47%)d10.85( 74.65%) 58. (0.00000) RY ( 8) C 2 s( 32.97%)p 0.03( 1.13%)d 2.00( 65.90%) 59. (0.00000) RY ( 9) C 2 s( 4.29%)p 2.83( 12.13%)d19.48( 83.58%) 60. (0.00000) RY (10) C 2 s( 47.96%)p 0.01( 0.52%)d 1.07( 51.52%) 61. (0.00459) RY ( 1) C 3 s( 0.06%)p99.99( 95.05%)d88.28( 4.90%) 0.0000 0.0003 0.0211 -0.0105 -0.0110 -0.4373 -0.0112 -0.5740 0.0241 0.6550 -0.0172 0.0621 -0.1268 -0.1071 -0.1314 62. (0.00221) RY ( 2) C 3 s( 9.61%)p 7.92( 76.12%)d 1.48( 14.27%) 0.0000 -0.0007 0.3068 -0.0449 0.0010 0.7331 -0.0098 -0.4673 -0.0066 0.0720 0.0184 -0.1676 0.0873 -0.3107 0.1007 63. (0.00052) RY ( 3) C 3 s( 1.34%)p22.03( 29.59%)d51.42( 69.06%) 0.0000 -0.0062 0.0938 0.0678 -0.0111 -0.0450 -0.0147 0.4029 -0.0147 0.3620 -0.3144 -0.7511 0.0513 -0.1547 -0.0334 64. (0.00047) RY ( 4) C 3 s( 15.26%)p 2.63( 40.16%)d 2.92( 44.58%) 0.0000 0.0070 0.3879 -0.0454 0.0093 -0.4173 -0.0038 -0.2401 -0.0144 -0.4117 -0.4572 -0.0429 0.1869 -0.1431 0.4237 65. (0.00015) RY ( 5) C 3 s( 63.78%)p 0.08( 5.04%)d 0.49( 31.19%) 0.0000 0.0026 0.7945 -0.0804 0.0072 -0.1388 -0.0140 0.1550 0.0066 -0.0822 0.3369 -0.0037 -0.1873 0.0563 -0.4001 66. (0.00009) RY ( 6) C 3 s( 18.02%)p 0.84( 15.16%)d 3.71( 66.81%) 67. (0.00006) RY ( 7) C 3 s( 10.99%)p 2.67( 29.32%)d 5.43( 59.69%) 68. (0.00001) RY ( 8) C 3 s( 45.69%)p 0.08( 3.67%)d 1.11( 50.64%) 69. (0.00000) RY ( 9) C 3 s( 13.04%)p 0.24( 3.17%)d 6.42( 83.79%) 70. (0.00000) RY (10) C 3 s( 22.18%)p 0.14( 3.02%)d 3.37( 74.80%) 71. (0.00439) RY ( 1) C 4 s( 2.69%)p34.80( 93.52%)d 1.41( 3.79%) 0.0000 0.0134 0.1622 0.0196 0.0145 -0.7803 0.0168 0.5440 -0.0183 -0.1723 0.0251 0.0572 -0.0871 -0.1609 0.0225 72. (0.00298) RY ( 2) C 4 s( 2.79%)p32.61( 90.83%)d 2.29( 6.38%) 0.0000 -0.0092 0.1650 -0.0234 0.0043 0.4111 0.0184 0.6823 0.0230 0.5224 -0.1551 -0.1267 -0.0138 -0.1362 0.0703 73. (0.00217) RY ( 3) C 4 s( 2.38%)p37.79( 89.95%)d 3.22( 7.67%) 0.0000 0.0115 0.1538 0.0033 0.0289 -0.4342 0.0059 -0.3554 0.0029 0.7640 0.0708 -0.1838 0.1010 0.1473 0.0777 74. (0.00048) RY ( 4) C 4 s( 88.01%)p 0.07( 6.44%)d 0.06( 5.55%) 0.0000 -0.0012 0.9279 -0.1381 0.0102 0.1099 0.0188 -0.1800 -0.0158 -0.1387 -0.1155 0.1399 -0.0962 -0.0023 -0.1156 75. (0.00013) RY ( 5) C 4 s( 0.79%)p 9.73( 7.66%)d99.99( 91.55%) 0.0000 0.0020 0.0887 -0.0038 -0.0031 -0.0239 0.0071 -0.1050 0.0125 -0.2546 -0.2792 -0.7926 0.1736 -0.2497 0.3418 76. (0.00012) RY ( 6) C 4 s( 25.56%)p 0.21( 5.39%)d 2.70( 69.05%) 0.0000 0.0033 -0.0705 0.5006 0.0173 -0.0591 0.0141 -0.1896 -0.0110 0.1178 -0.6159 0.3232 -0.0310 -0.4532 -0.0196 77. (0.00002) RY ( 7) C 4 s( 34.85%)p 0.05( 1.77%)d 1.82( 63.38%) 78. (0.00001) RY ( 8) C 4 s( 11.96%)p 0.06( 0.77%)d 7.29( 87.26%) 79. (0.00000) RY ( 9) C 4 s( 23.67%)p 0.10( 2.38%)d 3.13( 73.96%) 80. (0.00000) RY (10) C 4 s( 7.35%)p 0.21( 1.53%)d12.40( 91.13%) 81. (0.00452) RY ( 1) C 5 s( 1.22%)p77.90( 95.05%)d 3.06( 3.73%) 0.0000 0.0323 0.0875 0.0593 0.0200 -0.4069 -0.0077 0.8039 -0.0018 -0.3718 -0.1089 0.0154 0.0803 0.1284 -0.0476 82. (0.00199) RY ( 2) C 5 s( 1.22%)p 1.26( 1.54%)d79.42( 97.24%) 0.0000 0.0012 0.1105 0.0054 0.0086 0.0393 0.0062 0.0631 0.0256 0.0952 0.3847 0.8127 -0.2442 0.2209 -0.2356 83. (0.00187) RY ( 3) C 5 s( 52.77%)p 0.04( 1.95%)d 0.86( 45.28%) 0.0000 0.0063 0.7254 0.0394 0.0127 0.1201 -0.0439 0.0159 0.0175 -0.0488 -0.3219 0.1596 -0.1805 -0.5366 0.0559 84. (0.00076) RY ( 4) C 5 s( 3.54%)p22.20( 78.60%)d 5.05( 17.86%) 0.0000 0.0137 0.1757 -0.0659 0.0567 -0.7788 -0.0253 -0.1396 0.0020 0.3952 0.3305 -0.0935 -0.0394 -0.1732 0.1705 85. (0.00056) RY ( 5) C 5 s( 9.81%)p 1.85( 18.12%)d 7.35( 72.07%) 0.0000 0.0060 0.2295 0.2131 0.0218 0.3374 -0.0092 0.1801 -0.0004 -0.1852 0.7412 -0.3017 -0.0271 -0.0719 0.2729 86. (0.00014) RY ( 6) C 5 s( 0.79%)p99.99( 95.64%)d 4.54( 3.57%) 0.0000 -0.0001 -0.0523 0.0716 -0.0022 -0.2935 -0.0158 -0.4873 -0.0221 -0.7950 0.1006 0.0911 -0.0625 -0.0923 -0.0700 87. (0.00002) RY ( 7) C 5 s( 84.14%)p 0.03( 2.65%)d 0.16( 13.21%) 88. (0.00000) RY ( 8) C 5 s( 44.74%)p 0.14( 6.21%)d 1.10( 49.05%) 89. (0.00000) RY ( 9) C 5 s( 0.45%)p 0.84( 0.38%)d99.99( 99.16%) 90. (0.00000) RY (10) C 5 s( 1.24%)p 0.29( 0.36%)d79.03( 98.39%) 91. (0.00151) RY ( 1) H 6 s(100.00%) -0.0046 1.0000 92. (0.00152) RY ( 1) O 7 s( 0.06%)p99.99( 87.92%)d99.99( 12.01%) 0.0000 0.0001 0.0241 -0.0074 0.0012 0.2334 0.0033 0.5720 0.0049 0.7054 -0.1620 -0.2511 0.0687 -0.1364 0.0868 93. (0.00149) RY ( 2) O 7 s( 2.08%)p43.97( 91.34%)d 3.17( 6.58%) 0.0000 0.0004 0.1361 -0.0474 -0.0014 0.1283 0.0022 0.7188 -0.0020 -0.6166 -0.0764 0.1683 -0.0583 -0.1675 0.0149 94. (0.00013) RY ( 3) O 7 s( 76.78%)p 0.21( 16.14%)d 0.09( 7.08%) 0.0000 0.0042 0.8385 0.2544 -0.0007 0.3187 0.0068 -0.2381 -0.0030 0.0555 -0.1327 0.1709 0.0255 -0.1447 0.0497 95. (0.00002) RY ( 4) O 7 s( 8.24%)p 8.44( 69.54%)d 2.70( 22.22%) 96. (0.00000) RY ( 5) O 7 s( 8.91%)p 0.50( 4.50%)d 9.71( 86.58%) 97. (0.00000) RY ( 6) O 7 s( 9.86%)p 0.49( 4.88%)d 8.65( 85.27%) 98. (0.00000) RY ( 7) O 7 s( 16.64%)p 0.56( 9.25%)d 4.45( 74.10%) 99. (0.00000) RY ( 8) O 7 s( 51.03%)p 0.04( 2.23%)d 0.92( 46.74%) 100. (0.00000) RY ( 9) O 7 s( 23.89%)p 0.44( 10.63%)d 2.74( 65.48%) 101. (0.00000) RY (10) O 7 s( 2.54%)p 1.62( 4.10%)d36.80( 93.36%) 102. (0.00131) RY ( 1) H 8 s(100.00%) 0.0028 1.0000 103. (0.00143) RY ( 1) H 9 s(100.00%) -0.0028 1.0000 104. (0.00172) RY ( 1) H 10 s(100.00%) -0.0028 1.0000 105. (0.00193) RY ( 1) H 11 s(100.00%) -0.0040 1.0000 106. (0.00159) RY ( 1) H 12 s(100.00%) -0.0025 1.0000 107. (0.00187) RY ( 1) H 13 s(100.00%) -0.0029 1.0000 108. (0.00077) RY ( 1) H 14 s(100.00%) -0.0003 1.0000 109. (0.00110) RY ( 1) H 15 s(100.00%) -0.0014 1.0000 110. (0.00107) RY ( 1) H 16 s(100.00%) -0.0013 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 7. LP ( 1) O 7 -- -- 65.8 287.9 -- -- -- -- 8. LP ( 2) O 7 -- -- 32.0 65.1 -- -- -- -- 13. BD ( 1) C 2- C 3 62.8 39.3 -- -- -- 117.5 220.6 1.1 16. BD ( 1) C 3- C 4 90.5 336.2 -- -- -- 89.3 154.7 1.5 19. BD ( 1) C 4- C 5 116.5 28.2 117.6 27.7 1.1 63.8 211.7 3.2 20. BD ( 2) C 4- C 5 116.5 28.2 33.7 61.9 87.7 29.9 67.2 87.7 22. BD ( 1) C 5- H 6 118.0 94.6 118.4 93.0 1.4 -- -- -- 23. BD ( 1) C 5- O 7 90.1 334.8 -- -- -- 90.7 153.4 1.6 24. BD ( 1) O 7- H 8 119.7 43.0 119.1 39.5 3.1 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 7. LP ( 1) O 7 35. BD*( 1) C 4- C 5 0.50 1.20 0.022 7. LP ( 1) O 7 38. BD*( 1) C 5- H 6 4.64 0.97 0.060 7. LP ( 1) O 7 81. RY ( 1) C 5 1.14 1.54 0.037 7. LP ( 1) O 7 83. RY ( 3) C 5 0.98 2.20 0.041 8. LP ( 2) O 7 36. BD*( 2) C 4- C 5 29.22 0.37 0.092 8. LP ( 2) O 7 82. RY ( 2) C 5 1.91 2.27 0.059 9. BD ( 1) C 1- C 2 32. BD*( 1) C 3- C 4 1.81 0.96 0.037 9. BD ( 1) C 1- C 2 62. RY ( 2) C 3 1.11 1.50 0.036 10. BD ( 1) C 1- H 14 29. BD*( 1) C 2- C 3 2.88 0.85 0.044 10. BD ( 1) C 1- H 14 53. RY ( 3) C 2 0.50 1.49 0.025 11. BD ( 1) C 1- H 15 31. BD*( 1) C 2- H 13 2.45 0.92 0.042 11. BD ( 1) C 1- H 15 51. RY ( 1) C 2 0.54 1.53 0.026 12. BD ( 1) C 1- H 16 30. BD*( 1) C 2- H 12 2.45 0.92 0.042 12. BD ( 1) C 1- H 16 51. RY ( 1) C 2 0.57 1.53 0.026 13. BD ( 1) C 2- C 3 26. BD*( 1) C 1- H 14 1.40 0.96 0.033 13. BD ( 1) C 2- C 3 32. BD*( 1) C 3- C 4 0.60 0.95 0.021 13. BD ( 1) C 2- C 3 35. BD*( 1) C 4- C 5 0.77 1.18 0.027 13. BD ( 1) C 2- C 3 36. BD*( 2) C 4- C 5 2.47 0.56 0.033 13. BD ( 1) C 2- C 3 41. RY ( 1) C 1 1.11 1.42 0.035 13. BD ( 1) C 2- C 3 72. RY ( 2) C 4 1.59 1.32 0.041 14. BD ( 1) C 2- H 12 28. BD*( 1) C 1- H 16 2.66 0.91 0.044 14. BD ( 1) C 2- H 12 33. BD*( 1) C 3- H 10 2.58 0.90 0.043 14. BD ( 1) C 2- H 12 42. RY ( 2) C 1 0.55 1.44 0.025 15. BD ( 1) C 2- H 13 27. BD*( 1) C 1- H 15 2.63 0.90 0.044 15. BD ( 1) C 2- H 13 34. BD*( 1) C 3- H 11 2.46 0.90 0.042 15. BD ( 1) C 2- H 13 42. RY ( 2) C 1 0.53 1.44 0.025 15. BD ( 1) C 2- H 13 61. RY ( 1) C 3 0.81 1.46 0.031 16. BD ( 1) C 3- C 4 25. BD*( 1) C 1- C 2 1.80 0.92 0.036 16. BD ( 1) C 3- C 4 35. BD*( 1) C 4- C 5 1.42 1.20 0.037 16. BD ( 1) C 3- C 4 39. BD*( 1) C 5- O 7 4.02 0.88 0.053 16. BD ( 1) C 3- C 4 52. RY ( 2) C 2 1.13 1.50 0.037 16. BD ( 1) C 3- C 4 81. RY ( 1) C 5 2.02 1.54 0.050 17. BD ( 1) C 3- H 10 30. BD*( 1) C 2- H 12 2.43 0.91 0.042 17. BD ( 1) C 3- H 10 37. BD*( 1) C 4- H 9 3.16 0.94 0.049 17. BD ( 1) C 3- H 10 51. RY ( 1) C 2 0.60 1.53 0.027 17. BD ( 1) C 3- H 10 73. RY ( 3) C 4 0.72 1.39 0.028 18. BD ( 1) C 3- H 11 31. BD*( 1) C 2- H 13 2.58 0.91 0.043 18. BD ( 1) C 3- H 11 35. BD*( 1) C 4- C 5 1.34 1.13 0.035 18. BD ( 1) C 3- H 11 36. BD*( 2) C 4- C 5 3.44 0.51 0.037 18. BD ( 1) C 3- H 11 51. RY ( 1) C 2 0.62 1.52 0.027 18. BD ( 1) C 3- H 11 73. RY ( 3) C 4 0.67 1.39 0.027 19. BD ( 1) C 4- C 5 32. BD*( 1) C 3- C 4 1.23 1.07 0.032 19. BD ( 1) C 4- C 5 37. BD*( 1) C 4- H 9 1.29 1.10 0.034 19. BD ( 1) C 4- C 5 38. BD*( 1) C 5- H 6 1.11 1.07 0.031 19. BD ( 1) C 4- C 5 40. BD*( 1) O 7- H 8 1.33 1.04 0.033 19. BD ( 1) C 4- C 5 61. RY ( 1) C 3 1.84 1.63 0.049 19. BD ( 1) C 4- C 5 93. RY ( 2) O 7 0.76 1.79 0.033 19. BD ( 1) C 4- C 5 103. RY ( 1) H 9 0.50 1.24 0.022 20. BD ( 2) C 4- C 5 29. BD*( 1) C 2- C 3 3.25 0.65 0.041 20. BD ( 2) C 4- C 5 34. BD*( 1) C 3- H 11 2.73 0.71 0.039 20. BD ( 2) C 4- C 5 36. BD*( 2) C 4- C 5 1.18 0.32 0.017 20. BD ( 2) C 4- C 5 92. RY ( 1) O 7 1.16 1.28 0.034 21. BD ( 1) C 4- H 9 33. BD*( 1) C 3- H 10 1.87 0.91 0.037 21. BD ( 1) C 4- H 9 35. BD*( 1) C 4- C 5 0.57 1.15 0.023 21. BD ( 1) C 4- H 9 38. BD*( 1) C 5- H 6 4.29 0.92 0.056 21. BD ( 1) C 4- H 9 39. BD*( 1) C 5- O 7 1.73 0.82 0.034 21. BD ( 1) C 4- H 9 61. RY ( 1) C 3 0.81 1.47 0.031 22. BD ( 1) C 5- H 6 35. BD*( 1) C 4- C 5 0.86 1.19 0.028 22. BD ( 1) C 5- H 6 37. BD*( 1) C 4- H 9 3.56 0.99 0.053 22. BD ( 1) C 5- H 6 71. RY ( 1) C 4 1.99 1.52 0.049 22. BD ( 1) C 5- H 6 93. RY ( 2) O 7 0.53 1.68 0.027 23. BD ( 1) C 5- O 7 32. BD*( 1) C 3- C 4 1.99 1.23 0.044 23. BD ( 1) C 5- O 7 71. RY ( 1) C 4 0.71 1.79 0.032 24. BD ( 1) O 7- H 8 35. BD*( 1) C 4- C 5 3.90 1.37 0.065 24. BD ( 1) O 7- H 8 38. BD*( 1) C 5- H 6 0.63 1.14 0.024 24. BD ( 1) O 7- H 8 81. RY ( 1) C 5 0.65 1.71 0.030 24. BD ( 1) O 7- H 8 85. RY ( 5) C 5 0.63 2.84 0.038 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C5H10O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.17006 2. CR ( 1) C 2 1.99999 -10.17570 3. CR ( 1) C 3 1.99999 -10.18016 4. CR ( 1) C 4 2.00000 -10.16502 5. CR ( 1) C 5 2.00000 -10.23059 6. CR ( 1) O 7 2.00000 -19.16864 7. LP ( 1) O 7 1.98285 -0.51209 38(v),81(v),83(v),35(v) 8. LP ( 2) O 7 1.87975 -0.30382 36(v),82(v) 9. BD ( 1) C 1- C 2 1.99013 -0.50117 32(v),62(v) 10. BD ( 1) C 1- H 14 1.99015 -0.45467 29(v),53(v) 11. BD ( 1) C 1- H 15 1.99116 -0.45429 31(v),51(v) 12. BD ( 1) C 1- H 16 1.99124 -0.45443 30(v),51(v) 13. BD ( 1) C 2- C 3 1.97938 -0.49414 36(v),72(v),26(v),41(v) 35(v),32(g) 14. BD ( 1) C 2- H 12 1.98169 -0.44692 28(v),33(v),42(v) 15. BD ( 1) C 2- H 13 1.98192 -0.44572 27(v),34(v),61(v),42(v) 16. BD ( 1) C 3- C 4 1.97707 -0.51551 39(v),81(v),25(v),35(g) 52(v) 17. BD ( 1) C 3- H 10 1.98169 -0.45144 37(v),30(v),73(v),51(v) 18. BD ( 1) C 3- H 11 1.97497 -0.44706 36(v),31(v),35(v),73(v) 51(v) 19. BD ( 1) C 4- C 5 1.98708 -0.61392 61(v),40(v),37(g),32(g) 38(g),93(v),103(v) 20. BD ( 2) C 4- C 5 1.97619 -0.25895 29(v),34(v),36(g),92(v) 21. BD ( 1) C 4- H 9 1.97565 -0.46045 38(v),33(v),39(v),61(v) 35(g) 22. BD ( 1) C 5- H 6 1.98697 -0.50468 37(v),71(v),35(g),93(v) 23. BD ( 1) C 5- O 7 1.99463 -0.77331 32(v),71(v) 24. BD ( 1) O 7- H 8 1.99062 -0.68253 35(v),81(v),85(v),38(v) ------ non-Lewis ---------------------------------- 25. BD*( 1) C 1- C 2 0.00703 0.40319 26. BD*( 1) C 1- H 14 0.00484 0.46523 27. BD*( 1) C 1- H 15 0.00809 0.45882 28. BD*( 1) C 1- H 16 0.00807 0.45826 29. BD*( 1) C 2- C 3 0.02007 0.39379 30. BD*( 1) C 2- H 12 0.01384 0.46201 31. BD*( 1) C 2- H 13 0.01401 0.46594 32. BD*( 1) C 3- C 4 0.01081 0.45504 33. BD*( 1) C 3- H 10 0.01415 0.45279 34. BD*( 1) C 3- H 11 0.01930 0.45259 35. BD*( 1) C 4- C 5 0.01366 0.68488 36. BD*( 2) C 4- C 5 0.13675 0.06276 37. BD*( 1) C 4- H 9 0.01624 0.48776 38. BD*( 1) C 5- H 6 0.02446 0.45670 39. BD*( 1) C 5- O 7 0.01630 0.36293 40. BD*( 1) O 7- H 8 0.00421 0.42660 41. RY ( 1) C 1 0.00201 0.92882 42. RY ( 2) C 1 0.00128 0.99249 43. RY ( 3) C 1 0.00014 1.72557 44. RY ( 4) C 1 0.00010 0.66098 45. RY ( 5) C 1 0.00001 1.80315 46. RY ( 6) C 1 0.00000 1.84505 47. RY ( 7) C 1 0.00000 2.31900 48. RY ( 8) C 1 0.00000 2.12081 49. RY ( 9) C 1 0.00000 3.19869 50. RY (10) C 1 0.00000 2.08619 51. RY ( 1) C 2 0.00280 1.07439 52. RY ( 2) C 2 0.00158 0.98329 53. RY ( 3) C 2 0.00076 1.03780 54. RY ( 4) C 2 0.00023 1.34428 55. RY ( 5) C 2 0.00020 1.87997 56. RY ( 6) C 2 0.00014 2.40557 57. RY ( 7) C 2 0.00004 2.00764 58. RY ( 8) C 2 0.00000 2.50928 59. RY ( 9) C 2 0.00000 2.04840 60. RY (10) C 2 0.00000 2.99646 61. RY ( 1) C 3 0.00459 1.01187 62. RY ( 2) C 3 0.00221 0.99502 63. RY ( 3) C 3 0.00052 1.64278 64. RY ( 4) C 3 0.00047 1.42123 65. RY ( 5) C 3 0.00015 1.58789 66. RY ( 6) C 3 0.00009 2.25452 67. RY ( 7) C 3 0.00006 1.62021 68. RY ( 8) C 3 0.00001 3.01209 69. RY ( 9) C 3 0.00000 2.37525 70. RY (10) C 3 0.00000 2.57536 71. RY ( 1) C 4 0.00439 1.01199 72. RY ( 2) C 4 0.00298 0.82086 73. RY ( 3) C 4 0.00217 0.93848 74. RY ( 4) C 4 0.00048 1.15150 75. RY ( 5) C 4 0.00013 1.88684 76. RY ( 6) C 4 0.00012 2.65087 77. RY ( 7) C 4 0.00002 2.94819 78. RY ( 8) C 4 0.00001 2.46954 79. RY ( 9) C 4 0.00000 2.50367 80. RY (10) C 4 0.00000 2.13745 81. RY ( 1) C 5 0.00452 1.02383 82. RY ( 2) C 5 0.00199 1.96239 83. RY ( 3) C 5 0.00187 1.68295 84. RY ( 4) C 5 0.00076 0.88883 85. RY ( 5) C 5 0.00056 2.15548 86. RY ( 6) C 5 0.00014 0.65224 87. RY ( 7) C 5 0.00002 2.80106 88. RY ( 8) C 5 0.00000 2.64012 89. RY ( 9) C 5 0.00000 1.84947 90. RY (10) C 5 0.00000 2.20567 91. RY ( 1) H 6 0.00151 0.60662 92. RY ( 1) O 7 0.00152 1.02353 93. RY ( 2) O 7 0.00149 1.17829 94. RY ( 3) O 7 0.00013 1.61139 95. RY ( 4) O 7 0.00002 1.53967 96. RY ( 5) O 7 0.00000 2.07691 97. RY ( 6) O 7 0.00000 2.19635 98. RY ( 7) O 7 0.00000 2.12766 99. RY ( 8) O 7 0.00000 3.13286 100. RY ( 9) O 7 0.00000 2.24740 101. RY (10) O 7 0.00000 1.78129 102. RY ( 1) H 8 0.00131 0.62746 103. RY ( 1) H 9 0.00143 0.63094 104. RY ( 1) H 10 0.00172 0.68873 105. RY ( 1) H 11 0.00193 0.68030 106. RY ( 1) H 12 0.00159 0.67653 107. RY ( 1) H 13 0.00187 0.67145 108. RY ( 1) H 14 0.00077 0.66015 109. RY ( 1) H 15 0.00110 0.67397 110. RY ( 1) H 16 0.00107 0.67342 ------------------------------- Total Lewis 47.61310 ( 99.1940%) Valence non-Lewis 0.33184 ( 0.6913%) Rydberg non-Lewis 0.05506 ( 0.1147%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 7 2 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 S 2 12 S 2 13 S 3 4 S 3 10 S 3 11 D 4 5 S 4 9 S 5 6 S 5 7 S 7 8 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.05938324 1 1 0 31 0 2.000 1.095 2 25/40 0.05569527 25 51 0 0 0 0.155 0.068 QPNRT(25/40): D(0)=0.05938324; D(w)=0.05569527; dbmax=0.155; dbrms=0.068 Timing(sec): search=0.53; Gram matrix=0.04; minimize=0.00; other=0.13 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 0 0 0 0 0 1 1 0 0 0 3. C 0 1 0 1 0 0 0 0 0 1 1 0 0 0 0 0 4. C 0 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 5. C 0 0 0 2 0 1 1 0 0 0 0 0 0 0 0 0 6. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 7. O 0 0 0 0 1 0 2 1 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 9. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 11. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 12. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 52.06 2 12.94 ( C 4- C 5), C 5- O 7, C 4, ( O 7) 3 4.25 C 3- C 4, ( C 3- H 11), ( C 4- C 5), C 5 4 2.79 C 4- C 5, ( C 4- H 9), ( C 5- H 6), H 6 5 2.45 C 2- C 3, ( C 2- H 13), ( C 3- H 11), H 11 6 2.31 C 1- C 2, ( C 1- H 15), ( C 2- H 13), H 13 7 2.20 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 8 1.94 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 9 1.89 C 4- C 5, ( C 4- H 9), ( C 5- H 6), H 9 10 1.87 C 1- C 2, ( C 1- H 16), ( C 2- H 12), H 16 11 1.62 C 1- C 2, ( C 1- H 16), ( C 2- H 12), H 12 12 1.49 C 2- C 3, ( C 2- H 12), ( C 3- H 10), H 10 13 1.38 C 1- C 2, ( C 1- H 15), ( C 2- H 13), H 15 14 1.32 C 2- C 3, ( C 2- H 12), ( C 3- H 10), H 12 15 1.22 C 3- C 4, ( C 3- H 10), ( C 4- H 9), H 9 16 1.21 ( C 3- C 4), C 4- C 5, ( C 5- O 7), O 7 17 1.15 C 1- C 2, ( C 1- H 14), ( C 2- C 3), C 3 18 0.96 C 3- C 4, ( C 3- H 10), ( C 4- H 9), H 10 19 0.80 ( C 3- C 4), ( C 4- C 5), C 4, C 5 20 0.76 C 1- C 2, ( C 1- H 14), ( C 2- C 3), H 14 21 0.75 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 22 0.71 ( C 3- C 4), C 4- C 5, ( C 5- O 7), C 3 23 0.70 ( C 4- C 5), C 5- O 7, ( O 7- H 8), H 8 24 0.70 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 25 0.51 ( C 4- C 5), C 5- O 7, ( O 7- H 8), C 4 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0194 1.0640 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.0467 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0640 0.0070 1.0314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.0467 --- 1.0220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0173 --- 0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0314 0.0187 1.0392 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.0220 --- 1.0040 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0094 --- 0.0352 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0392 0.1500 1.8451 0.0000 0.0000 0.0000 0.9314 c 0.0000 0.0000 1.0040 --- 1.7849 0.0000 0.0000 0.0000 0.7144 i 0.0000 0.0000 0.0352 --- 0.0602 0.0000 0.0000 0.0000 0.2170 5. C t 0.0000 0.0000 0.0000 1.8451 0.0725 0.9532 1.1223 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.7849 --- 0.7655 0.6629 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0602 --- 0.1877 0.4594 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.9532 0.0279 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7655 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1877 --- 0.0000 0.0000 0.0000 7. O t 0.0000 0.0000 0.0000 0.0000 1.1223 0.0000 1.8827 0.9879 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6629 0.0000 --- 0.5055 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.4594 0.0000 --- 0.4823 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9879 0.0070 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5055 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4823 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.9314 0.0000 0.0000 0.0000 0.0000 0.0311 c 0.0000 0.0000 0.0000 0.7144 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.2170 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.9501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7307 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.9330 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.9370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.9386 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.9809 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7515 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9631 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7457 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.9809 0.9631 0.9651 c 0.0000 0.0000 0.0000 0.0000 0.7515 0.7434 0.7457 i 0.0000 0.0000 0.0000 0.0000 0.2293 0.2197 0.2194 2. C t 0.0000 0.0000 0.9370 0.9386 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7200 0.7181 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2169 0.2206 0.0000 0.0000 0.0000 3. C t 0.9501 0.9330 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7307 0.7101 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2193 0.2229 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0245 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0294 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0231 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0076 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0138 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0187 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9731 3.2873 0.6858 7.9850 2. C 3.9710 3.5068 0.4642 7.9560 3. C 3.9536 3.4669 0.4868 7.9446 4. C 3.8156 3.5033 0.3123 7.9312 5. C 3.9205 3.2132 0.7073 7.9860 6. H 0.9532 0.7655 0.1877 1.9621 7. O 2.1101 1.1684 0.9417 7.9857 8. H 0.9879 0.5055 0.4823 1.9898 9. H 0.9314 0.7144 0.2170 1.9250 10. H 0.9501 0.7307 0.2193 1.9491 11. H 0.9330 0.7101 0.2229 1.9150 12. H 0.9370 0.7200 0.2169 1.9328 13. H 0.9386 0.7181 0.2206 1.9234 14. H 0.9809 0.7515 0.2293 1.9769 15. H 0.9631 0.7434 0.2197 1.9538 16. H 0.9651 0.7457 0.2194 1.9676 $NRTSTR STR ! Wgt=52.06%; rhoNL=0.38690; D(0)=0.05938 LONE 7 2 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 S 2 12 S 2 13 S 3 4 S 3 10 S 3 11 D 4 5 S 4 9 S 5 6 S 5 7 S 7 8 END END STR ! Wgt=12.94%; rhoNL=1.15091; D(0)=0.10233 LONE 4 1 7 1 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 S 2 12 S 2 13 S 3 4 S 3 10 S 3 11 S 4 5 S 4 9 S 5 6 D 5 7 S 7 8 END END STR ! Wgt=4.25%; rhoNL=1.99558; D(0)=0.13472 LONE 5 1 7 2 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 S 2 12 S 2 13 D 3 4 S 3 10 S 4 5 S 4 9 S 5 6 S 5 7 S 7 8 END END STR ! Wgt=2.79%; rhoNL=2.20776; D(0)=0.14170 LONE 6 1 7 2 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 S 2 12 S 2 13 S 3 4 S 3 10 S 3 11 T 4 5 S 5 7 S 7 8 END END STR ! Wgt=2.45%; rhoNL=2.24520; D(0)=0.14290 LONE 7 2 11 1 END BOND S 1 2 S 1 14 S 1 15 S 1 16 D 2 3 S 2 12 S 3 4 S 3 10 D 4 5 S 4 9 S 5 6 S 5 7 S 7 8 END END STR ! Wgt=2.31%; rhoNL=2.26061; D(0)=0.14339 LONE 7 2 13 1 END BOND D 1 2 S 1 14 S 1 16 S 2 3 S 2 12 S 3 4 S 3 10 S 3 11 D 4 5 S 4 9 S 5 6 S 5 7 S 7 8 END END STR ! Wgt=2.20%; rhoNL=2.12537; D(0)=0.13903 LONE 5 1 7 2 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 12 S 2 13 D 3 4 S 3 10 S 3 11 S 4 5 S 4 9 S 5 6 S 5 7 S 7 8 END END STR ! Wgt=1.94%; rhoNL=2.27551; D(0)=0.14386 LONE 1 1 7 2 END BOND S 1 14 S 1 15 S 1 16 D 2 3 S 2 12 S 2 13 S 3 10 S 3 11 D 4 5 S 4 9 S 5 6 S 5 7 S 7 8 END END STR ! Wgt=1.89%; rhoNL=2.25229; D(0)=0.14312 LONE 7 2 9 1 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 S 2 12 S 2 13 S 3 4 S 3 10 S 3 11 T 4 5 S 5 7 S 7 8 END END STR ! Wgt=1.87%; rhoNL=2.25495; D(0)=0.14321 LONE 7 2 16 1 END BOND D 1 2 S 1 14 S 1 15 S 2 3 S 2 13 S 3 4 S 3 10 S 3 11 D 4 5 S 4 9 S 5 6 S 5 7 S 7 8 END END STR ! Wgt=1.62%; rhoNL=2.25917; D(0)=0.14334 LONE 7 2 12 1 END BOND D 1 2 S 1 14 S 1 15 S 2 3 S 2 13 S 3 4 S 3 10 S 3 11 D 4 5 S 4 9 S 5 6 S 5 7 S 7 8 END END STR ! Wgt=1.49%; rhoNL=2.24895; D(0)=0.14302 LONE 7 2 10 1 END BOND S 1 2 S 1 14 S 1 15 S 1 16 D 2 3 S 2 13 S 3 4 S 3 11 D 4 5 S 4 9 S 5 6 S 5 7 S 7 8 END END STR ! Wgt=1.38%; rhoNL=2.25396; D(0)=0.14318 LONE 7 2 15 1 END BOND D 1 2 S 1 14 S 1 16 S 2 3 S 2 12 S 3 4 S 3 10 S 3 11 D 4 5 S 4 9 S 5 6 S 5 7 S 7 8 END END STR ! Wgt=1.32%; rhoNL=2.24986; D(0)=0.14305 LONE 7 2 12 1 END BOND S 1 2 S 1 14 S 1 15 S 1 16 D 2 3 S 2 13 S 3 4 S 3 11 D 4 5 S 4 9 S 5 6 S 5 7 S 7 8 END END STR ! Wgt=1.22%; rhoNL=2.25326; D(0)=0.14315 LONE 7 2 9 1 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 S 2 12 S 2 13 D 3 4 S 3 11 D 4 5 S 5 6 S 5 7 S 7 8 END END STR ! Wgt=1.21%; rhoNL=1.99036; D(0)=0.13455 LONE 7 3 END BOND S 1 2 S 1 14 S 1 15 S 1 16 S 2 3 S 2 12 S 2 13 S 3 10 S 3 11 T 4 5 S 4 9 S 5 6 S 7 8 END END STR ! Wgt=1.15%; rhoNL=2.08717; D(0)=0.13778 LONE 3 1 7 2 END BOND D 1 2 S 1 15 S 1 16 S 2 12 S 2 13 S 3 4 S 3 10 S 3 11 D 4 5 S 4 9 S 5 6 S 5 7 S 7 8 END END $END NBO analysis completed in 1.19 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 52995924 words (404.33 MB) Maximum scratch memory used by G16NBO was 27241 words (0.21 MB) Opening RunExU unformatted file "/scratch/webmo-13362/513670/Gau-27071.EUF" Read unf file /scratch/webmo-13362/513670/Gau-27071.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C5H10O pentanal enol tautomer NAtoms= 16 NBasis= 110 NBsUse= 110 ICharg= 0 Multip= 1 NE= 48 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 16 LenBuf= 4000 NRI=1 N= 16 Recovered energy= -271.747744010 dipole= 0.167832168630 0.550332468314 -0.366928898237 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\C5H10O1\BESSELMAN\10-Aug-2020 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\C5H10O pentanal enol tautomer\\0,1\C,0,0.,0.,0.\C,0,1.405901,-0.6048 23,-0.061529\C,0,2.466067,0.263273,0.643438\C,0,3.841717,-0.343968,0.6 29532\C,0,4.893472,0.219157,0.033639\H,0,4.816794,1.178728,-0.478818\O ,0,6.136409,-0.366165,0.03041\H,0,6.750562,0.206129,-0.449071\H,0,3.98 083,-1.304635,1.124356\H,0,2.492355,1.255874,0.171217\H,0,2.141389,0.4 30392,1.682814\H,0,1.397717,-1.603902,0.396227\H,0,1.70581,-0.752178,- 1.10749\H,0,-0.732675,-0.638109,-0.507189\H,0,-0.331692,0.128245,1.037 959\H,0,-0.02951,0.986445,-0.479608\\Version=ES64L-G16RevC.01\State=1- A\HF=-271.747744\RMSD=7.385e-09\Dipole=0.1678322,0.5503325,-0.3669289\ Quadrupole=1.7850829,-0.7555426,-1.0295402,3.7449824,-3.0502288,-1.381 5107\PG=C01 [X(C5H10O1)]\\@ The archive entry for this job was punched. ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 1 minutes 44.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 10 10:14:52 2020.