Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513690/Gau-10436.inp" -scrdir="/scratch/webmo-13362/513690/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 10437. 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 11-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; ---------------------------------------- C4H9O(+1) protonated 2,2-dimethyloxirane ---------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 O 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 C 2 B4 1 A3 3 D2 0 H 5 B5 2 A4 1 D3 0 H 5 B6 2 A5 1 D4 0 H 5 B7 2 A6 1 D5 0 C 2 B8 1 A7 3 D6 0 H 9 B9 2 A8 1 D7 0 H 9 B10 2 A9 1 D8 0 H 9 B11 2 A10 1 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.47 B2 1.49486 B3 0.98136 B4 1.49567 B5 1.09905 B6 1.09424 B7 1.09381 B8 1.49292 B9 1.09224 B10 1.09937 B11 1.09311 B12 1.08768 B13 1.08621 A1 69.55714 A2 110.87333 A3 119.97956 A4 107.00526 A5 113.31432 A6 111.52361 A7 119.78181 A8 112.35136 A9 107.06718 A10 111.48474 A11 119.72091 A12 119.79598 D1 101.42309 D2 -97.65377 D3 -101.81648 D4 16.12254 D5 141.27565 D6 92.89209 D7 -21.90429 D8 96.52056 D9 -145.83864 D10 106.04067 D11 -101.06507 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.469996 3 8 0 1.400719 0.000000 0.522116 4 1 0 1.791791 -0.898794 0.474075 5 6 0 -0.172551 -1.284013 2.217369 6 1 0 -1.214867 -1.316356 2.564408 7 1 0 -0.010195 -2.171053 1.597566 8 1 0 0.464855 -1.320162 3.105525 9 6 0 -0.065376 1.294088 2.211526 10 1 0 0.269321 2.138087 1.604372 11 1 0 -1.119343 1.461887 2.475373 12 1 0 0.508616 1.252425 3.140875 13 1 0 -0.261011 -0.907820 -0.539246 14 1 0 -0.180910 0.925092 -0.539753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469996 0.000000 3 O 1.494864 1.691299 0.000000 4 H 2.059877 2.238348 0.981364 0.000000 5 C 2.568110 1.495671 2.645326 2.654450 0.000000 6 H 3.128080 2.099151 3.570020 3.685626 1.099048 7 H 2.695514 2.174822 2.803702 2.475486 1.094237 8 H 3.406347 2.152643 3.048388 2.977051 1.093807 9 C 2.563160 1.492919 2.584223 3.358056 2.580335 10 H 2.686626 2.159168 2.650049 3.580242 3.504538 11 H 3.085047 2.097815 3.507569 4.248848 2.915982 12 H 3.419409 2.149209 3.036827 3.658702 2.783949 13 H 1.087681 2.220207 2.170708 2.289301 2.783572 14 H 1.086212 2.219823 2.117761 2.871578 3.532979 6 7 8 9 10 6 H 0.000000 7 H 1.765368 0.000000 8 H 1.764735 1.795447 0.000000 9 C 2.874070 3.519545 2.813305 0.000000 10 H 3.880421 4.318202 3.775073 1.092242 0.000000 11 H 2.781311 3.898591 3.262908 1.099371 1.773211 12 H 3.146641 3.790933 2.573202 1.093112 1.789554 13 H 3.272523 2.494921 3.739152 3.528941 3.762167 14 H 3.965977 3.766084 4.329691 2.778317 2.504264 11 12 13 14 11 H 0.000000 12 H 1.771163 0.000000 13 H 3.929399 4.336160 0.000000 14 H 3.203091 3.758939 1.834662 0.000000 Stoichiometry C4H9O(1+) Framework group C1[X(C4H9O)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098912 -0.088543 0.737876 2 6 0 -0.249606 0.001315 0.159678 3 8 0 1.168223 -0.114098 -0.755162 4 1 0 1.430382 0.763275 -1.108100 5 6 0 -0.909882 1.334609 0.006730 6 1 0 -1.633894 1.430844 0.827980 7 1 0 -0.213586 2.174693 0.089104 8 1 0 -1.472529 1.398798 -0.929070 9 6 0 -1.049053 -1.241251 -0.054146 10 1 0 -0.422112 -2.133806 -0.111445 11 1 0 -1.715785 -1.349222 0.813280 12 1 0 -1.673912 -1.166442 -0.947929 13 1 0 1.557094 0.794560 1.177477 14 1 0 1.456333 -1.036696 1.129173 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1653355 5.0157862 3.6943875 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 0.5484671660D+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 **** 4 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 **** 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 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 **** 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 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 **** 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 **** There are 93 symmetry adapted cartesian basis functions of A symmetry. There are 93 symmetry adapted basis functions of A symmetry. 93 basis functions, 176 primitive gaussians, 93 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 192.0705929691 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 93 RedAO= T EigKep= 4.05D-03 NBF= 93 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 93 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) = -232.754331329 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0096 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.45720 -10.50007 -10.47599 -10.38908 -10.37795 Alpha occ. eigenvalues -- -1.32220 -1.02923 -0.93206 -0.90695 -0.79795 Alpha occ. eigenvalues -- -0.75553 -0.69708 -0.66130 -0.65199 -0.61790 Alpha occ. eigenvalues -- -0.59730 -0.58363 -0.58166 -0.56947 -0.54398 Alpha virt. eigenvalues -- -0.22437 -0.16154 -0.12180 -0.07281 -0.05308 Alpha virt. eigenvalues -- -0.04535 -0.03186 -0.01733 -0.00794 0.00068 Alpha virt. eigenvalues -- 0.00930 0.02353 0.09759 0.11143 0.27401 Alpha virt. eigenvalues -- 0.29422 0.30477 0.32579 0.34875 0.37419 Alpha virt. eigenvalues -- 0.43578 0.49462 0.51048 0.52481 0.55669 Alpha virt. eigenvalues -- 0.59437 0.60573 0.62908 0.67698 0.69457 Alpha virt. eigenvalues -- 0.70906 0.71469 0.74054 0.74675 0.75126 Alpha virt. eigenvalues -- 0.79249 0.79920 0.83114 0.92763 1.02802 Alpha virt. eigenvalues -- 1.11712 1.14026 1.20710 1.25959 1.36975 Alpha virt. eigenvalues -- 1.43602 1.49623 1.57178 1.64044 1.69265 Alpha virt. eigenvalues -- 1.72818 1.77180 1.80155 1.87434 1.91476 Alpha virt. eigenvalues -- 1.97397 1.99140 2.01849 2.05718 2.12060 Alpha virt. eigenvalues -- 2.15117 2.19974 2.24236 2.25643 2.47155 Alpha virt. eigenvalues -- 2.54034 2.56178 2.60711 3.50706 3.95999 Alpha virt. eigenvalues -- 4.05221 4.07929 4.30645 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.45720 -10.50007 -10.47599 -10.38908 -10.37795 1 1 C 1S 0.00000 0.00663 0.99291 -0.00001 -0.00002 2 2S 0.00006 0.00009 0.04941 -0.00027 -0.00031 3 2PX 0.00005 0.00005 -0.00020 0.00009 0.00009 4 2PY -0.00005 0.00000 0.00008 -0.00008 0.00006 5 2PZ -0.00024 0.00001 -0.00123 0.00003 0.00003 6 3S -0.00151 0.00648 -0.01613 0.00084 0.00110 7 3PX -0.00006 -0.00250 0.00157 -0.00043 -0.00047 8 3PY 0.00043 0.00003 -0.00007 -0.00025 0.00027 9 3PZ 0.00061 -0.00090 0.00175 -0.00026 -0.00036 10 4XX 0.00002 -0.00046 -0.00907 -0.00003 -0.00004 11 4YY 0.00001 -0.00005 -0.00898 -0.00007 -0.00007 12 4ZZ 0.00040 -0.00024 -0.00897 -0.00008 -0.00007 13 4XY 0.00002 0.00003 0.00001 0.00004 -0.00004 14 4XZ -0.00007 -0.00019 0.00020 0.00006 0.00005 15 4YZ 0.00001 0.00003 -0.00000 0.00003 -0.00004 16 2 C 1S 0.00003 0.99321 -0.00685 -0.00134 -0.00125 17 2S -0.00017 0.04963 -0.00042 -0.00017 -0.00014 18 2PX 0.00002 0.00102 -0.00026 0.00005 0.00009 19 2PY 0.00001 -0.00000 0.00002 -0.00026 0.00024 20 2PZ -0.00004 -0.00051 -0.00021 0.00004 0.00006 21 3S -0.00076 -0.02157 0.00371 0.00361 0.00348 22 3PX 0.00010 -0.00387 0.00291 -0.00097 -0.00144 23 3PY -0.00041 0.00038 -0.00018 0.00313 -0.00286 24 3PZ 0.00046 0.00096 0.00141 -0.00037 -0.00052 25 4XX 0.00033 -0.00861 -0.00043 -0.00021 -0.00025 26 4YY 0.00008 -0.00848 -0.00007 -0.00044 -0.00041 27 4ZZ 0.00021 -0.00869 -0.00004 -0.00013 -0.00013 28 4XY -0.00001 -0.00000 0.00002 0.00014 -0.00017 29 4XZ -0.00012 0.00023 -0.00017 -0.00002 -0.00004 30 4YZ 0.00002 -0.00002 0.00001 0.00005 -0.00006 31 3 O 1S 0.99278 -0.00015 -0.00009 -0.00002 -0.00002 32 2S 0.02600 -0.00050 -0.00012 -0.00007 -0.00008 33 2PX -0.00004 0.00006 -0.00010 0.00007 0.00008 34 2PY 0.00092 -0.00002 0.00002 -0.00003 0.00003 35 2PZ 0.00050 0.00009 -0.00010 -0.00003 -0.00002 36 3S 0.01144 0.00369 0.00221 -0.00005 -0.00004 37 3PX -0.00018 -0.00170 0.00067 -0.00008 -0.00013 38 3PY -0.00011 0.00034 -0.00007 -0.00002 -0.00003 39 3PZ 0.00022 -0.00004 0.00040 -0.00004 -0.00011 40 4XX -0.00799 -0.00033 -0.00010 -0.00008 -0.00006 41 4YY -0.00804 -0.00026 0.00004 -0.00004 -0.00009 42 4ZZ -0.00812 -0.00059 -0.00079 -0.00008 -0.00011 43 4XY -0.00001 0.00002 0.00002 -0.00000 0.00003 44 4XZ 0.00002 0.00010 0.00016 -0.00001 -0.00000 45 4YZ -0.00002 -0.00005 -0.00003 -0.00003 0.00003 46 4 H 1S 0.00041 -0.00027 -0.00011 -0.00007 0.00006 47 2S -0.00117 0.00005 0.00026 0.00011 -0.00002 48 5 C 1S 0.00000 0.00109 -0.00010 0.99288 0.00032 49 2S 0.00001 -0.00029 -0.00026 0.05034 -0.00029 50 2PX 0.00004 -0.00013 -0.00008 0.00016 0.00011 51 2PY -0.00003 0.00014 0.00003 -0.00036 0.00010 52 2PZ 0.00001 0.00000 -0.00004 0.00010 0.00002 53 3S 0.00036 0.00424 0.00104 -0.01784 0.00153 54 3PX 0.00003 0.00207 0.00012 -0.00055 -0.00007 55 3PY -0.00030 -0.00122 -0.00054 0.00144 -0.00064 56 3PZ -0.00014 -0.00026 -0.00002 -0.00034 0.00010 57 4XX 0.00001 -0.00009 -0.00004 -0.00922 -0.00004 58 4YY 0.00003 -0.00047 0.00002 -0.00920 -0.00006 59 4ZZ 0.00002 -0.00013 -0.00014 -0.00918 -0.00011 60 4XY -0.00001 0.00008 -0.00001 0.00005 -0.00005 61 4XZ 0.00002 -0.00001 0.00003 0.00000 0.00003 62 4YZ 0.00002 0.00010 0.00003 -0.00000 -0.00002 63 6 H 1S 0.00002 -0.00010 -0.00001 0.00002 -0.00010 64 2S 0.00000 0.00050 -0.00013 0.00280 -0.00028 65 7 H 1S -0.00002 -0.00022 -0.00009 -0.00001 -0.00001 66 2S 0.00021 -0.00067 0.00011 0.00255 0.00023 67 8 H 1S -0.00004 -0.00020 -0.00002 -0.00000 -0.00008 68 2S -0.00002 0.00018 -0.00000 0.00265 -0.00026 69 9 C 1S 0.00002 0.00100 -0.00010 -0.00045 0.99288 70 2S 0.00010 -0.00031 -0.00027 -0.00033 0.05035 71 2PX 0.00006 -0.00012 -0.00009 0.00010 0.00018 72 2PY 0.00005 -0.00010 -0.00002 -0.00011 0.00040 73 2PZ -0.00008 0.00001 -0.00004 -0.00001 0.00015 74 3S -0.00016 0.00446 0.00107 0.00161 -0.01782 75 3PX -0.00029 0.00225 0.00025 0.00002 -0.00071 76 3PY -0.00007 0.00109 0.00055 0.00065 -0.00139 77 3PZ 0.00028 -0.00026 0.00003 0.00024 -0.00043 78 4XX -0.00001 -0.00009 -0.00004 -0.00003 -0.00922 79 4YY 0.00004 -0.00042 0.00002 -0.00005 -0.00920 80 4ZZ 0.00006 -0.00013 -0.00014 -0.00010 -0.00918 81 4XY -0.00001 -0.00011 0.00002 0.00004 -0.00004 82 4XZ 0.00001 -0.00003 0.00002 0.00004 0.00000 83 4YZ -0.00002 -0.00010 -0.00002 0.00001 0.00000 84 10 H 1S 0.00010 -0.00021 -0.00011 -0.00001 -0.00000 85 2S -0.00004 -0.00070 0.00012 0.00023 0.00253 86 11 H 1S -0.00001 -0.00012 -0.00001 -0.00008 0.00001 87 2S -0.00027 0.00051 -0.00012 -0.00036 0.00282 88 12 H 1S 0.00002 -0.00019 -0.00003 -0.00009 -0.00000 89 2S 0.00014 0.00017 0.00004 -0.00019 0.00264 90 13 H 1S 0.00002 -0.00019 -0.00013 -0.00004 -0.00003 91 2S -0.00001 -0.00002 0.00228 0.00007 -0.00001 92 14 H 1S 0.00015 -0.00022 -0.00009 -0.00002 -0.00006 93 2S 0.00022 -0.00012 0.00234 -0.00003 0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -1.32220 -1.02923 -0.93206 -0.90695 -0.79795 1 1 C 1S -0.06752 -0.07664 -0.13537 0.04621 -0.08866 2 2S 0.12578 0.15411 0.27788 -0.09398 0.17528 3 2PX -0.01775 -0.08648 -0.00758 -0.00548 0.18802 4 2PY 0.00440 -0.00089 -0.02584 -0.05353 0.04714 5 2PZ -0.09394 -0.00921 -0.02743 -0.00543 0.17836 6 3S 0.04373 0.11384 0.25587 -0.09178 0.24469 7 3PX -0.00088 -0.01286 -0.00533 0.00014 0.04200 8 3PY 0.00360 0.00022 -0.00109 -0.02704 0.03489 9 3PZ 0.00099 -0.00140 -0.00129 -0.00007 0.03059 10 4XX -0.00561 0.00572 -0.00736 0.00258 -0.00651 11 4YY -0.00685 -0.00118 0.00188 -0.00204 0.01802 12 4ZZ 0.01751 -0.00722 -0.00037 0.00188 -0.01487 13 4XY 0.00006 -0.00084 0.00111 0.00262 0.00394 14 4XZ 0.00327 0.01117 0.00803 -0.00218 -0.00657 15 4YZ -0.00132 0.00099 0.00249 0.00176 -0.00249 16 2 C 1S -0.05051 -0.14782 0.01958 -0.00770 0.06356 17 2S 0.09881 0.30096 -0.03601 0.01484 -0.14154 18 2PX 0.06611 0.00059 0.17210 -0.06230 -0.10905 19 2PY -0.00225 -0.00223 -0.07227 -0.20080 0.01032 20 2PZ -0.01942 0.01776 0.06614 -0.03201 0.07318 21 3S 0.02867 0.21571 -0.04454 0.02456 -0.16547 22 3PX 0.00212 0.00511 0.02079 -0.01270 -0.03774 23 3PY -0.00032 0.00229 -0.02239 -0.04440 -0.00802 24 3PZ 0.00603 -0.00108 0.00725 -0.00634 0.02009 25 4XX 0.00915 0.00112 0.01249 -0.00216 -0.00375 26 4YY -0.00549 0.00157 -0.01159 0.00176 0.00858 27 4ZZ -0.00250 -0.01476 0.00161 -0.00025 0.00358 28 4XY -0.00084 -0.00084 0.00016 0.01079 0.00591 29 4XZ -0.00533 0.00564 0.00417 -0.00175 0.01167 30 4YZ 0.00008 0.00034 0.00132 0.00425 -0.00119 31 3 O 1S -0.19723 0.07358 0.03706 -0.01972 0.01548 32 2S 0.44110 -0.16840 -0.08277 0.04537 -0.03482 33 2PX -0.01685 -0.08829 -0.03140 -0.00681 0.24221 34 2PY 0.08471 -0.08059 -0.11371 -0.02757 0.15031 35 2PZ 0.06958 0.09819 0.19510 -0.05001 -0.09564 36 3S 0.42865 -0.21475 -0.12037 0.06335 -0.07109 37 3PX -0.01831 -0.03730 -0.01201 -0.00360 0.13825 38 3PY 0.04691 -0.04180 -0.05818 -0.01467 0.08042 39 3PZ 0.04518 0.03814 0.08986 -0.02381 -0.05341 40 4XX -0.00162 0.00644 -0.00100 0.00249 -0.00991 41 4YY 0.00900 -0.01122 -0.01336 -0.00055 0.01588 42 4ZZ 0.00963 0.00765 0.01790 -0.00386 -0.00001 43 4XY 0.00421 -0.00679 -0.00224 0.00328 0.01093 44 4XZ -0.01004 -0.00537 -0.00129 -0.00077 0.01483 45 4YZ -0.00363 0.00709 0.00797 -0.00576 -0.00130 46 4 H 1S 0.10984 -0.09785 -0.10825 0.00846 0.11412 47 2S -0.01003 -0.01111 -0.02599 -0.00041 0.04751 48 5 C 1S -0.00913 -0.08587 0.11659 0.11179 -0.02580 49 2S 0.01574 0.16275 -0.22299 -0.21520 0.04985 50 2PX 0.01000 0.02565 0.00616 -0.02193 -0.03428 51 2PY -0.01039 -0.05786 0.02707 -0.01016 0.04472 52 2PZ -0.00012 0.01141 0.00281 -0.01252 0.01563 53 3S 0.01085 0.12682 -0.20870 -0.21328 0.06705 54 3PX 0.00370 -0.00140 -0.00033 -0.00925 -0.00431 55 3PY -0.00400 -0.00750 0.00865 -0.00278 0.00394 56 3PZ -0.00504 0.00697 0.00937 -0.00314 0.00813 57 4XX 0.00140 -0.00053 0.00166 -0.00227 0.00002 58 4YY 0.00200 0.00506 -0.00009 0.00371 -0.00376 59 4ZZ -0.00058 -0.00191 -0.00044 -0.00034 0.00245 60 4XY -0.00227 -0.00339 -0.00208 -0.00136 0.00519 61 4XZ -0.00002 0.00070 0.00093 -0.00044 -0.00018 62 4YZ 0.00023 -0.00161 -0.00076 0.00049 -0.00083 63 6 H 1S 0.00255 0.04432 -0.07448 -0.07126 0.03730 64 2S 0.00084 -0.00064 -0.01733 -0.01281 0.01644 65 7 H 1S 0.00335 0.04101 -0.06582 -0.08372 0.02988 66 2S 0.00404 0.00315 -0.01300 -0.01955 0.01748 67 8 H 1S 0.00198 0.04076 -0.07521 -0.06493 0.02368 68 2S -0.00123 0.00241 -0.01066 -0.00866 0.01046 69 9 C 1S -0.00847 -0.08318 0.04326 -0.15485 -0.06098 70 2S 0.01461 0.15798 -0.08192 0.29889 0.11847 71 2PX 0.01060 0.03363 0.01731 0.01531 -0.06672 72 2PY 0.00919 0.05492 -0.02686 0.01033 -0.05246 73 2PZ -0.00001 0.01362 0.00525 0.00841 0.01564 74 3S 0.01106 0.12120 -0.08300 0.28180 0.13553 75 3PX 0.00266 -0.00073 0.00370 0.00273 -0.01761 76 3PY 0.00235 0.00753 -0.01188 0.00070 -0.01121 77 3PZ -0.00128 0.00995 0.00486 0.00247 0.00992 78 4XX 0.00177 0.00018 0.00276 0.00059 -0.00251 79 4YY 0.00165 0.00428 -0.00228 -0.00245 -0.00420 80 4ZZ -0.00055 -0.00169 -0.00038 0.00080 0.00437 81 4XY 0.00227 0.00406 0.00055 -0.00234 -0.00721 82 4XZ 0.00004 0.00121 0.00088 -0.00029 -0.00060 83 4YZ -0.00006 0.00200 0.00073 -0.00016 -0.00005 84 10 H 1S 0.00345 0.03946 -0.01452 0.10107 0.04796 85 2S 0.00145 0.00289 -0.00121 0.01936 0.01544 86 11 H 1S 0.00217 0.04183 -0.02897 0.09949 0.07212 87 2S -0.00153 -0.00220 -0.00757 0.01723 0.02627 88 12 H 1S 0.00191 0.03884 -0.03301 0.09454 0.05631 89 2S -0.00007 0.00356 -0.00561 0.01532 0.01930 90 13 H 1S 0.01972 0.03452 0.08072 -0.05131 0.16233 91 2S -0.00093 0.00084 0.00936 -0.00957 0.06553 92 14 H 1S 0.01938 0.03701 0.09586 -0.01696 0.11418 93 2S 0.00071 0.00171 0.01643 -0.00577 0.05358 11 12 13 14 15 O O O O O Eigenvalues -- -0.75553 -0.69708 -0.66130 -0.65199 -0.61790 1 1 C 1S -0.00439 0.01247 -0.00461 0.02002 -0.00771 2 2S 0.00701 -0.02577 0.01304 -0.04043 0.01971 3 2PX -0.12912 -0.01291 -0.20419 -0.09675 -0.02759 4 2PY 0.19281 0.23929 -0.12384 -0.00135 -0.16327 5 2PZ 0.08181 -0.18263 0.07564 -0.16157 -0.12746 6 3S 0.00347 -0.03920 -0.00448 -0.05083 0.02193 7 3PX -0.03873 -0.01352 -0.08701 -0.03282 -0.01250 8 3PY 0.08574 0.12855 -0.07148 0.01359 -0.06564 9 3PZ 0.02165 -0.06936 0.02933 -0.06761 -0.04834 10 4XX 0.01163 -0.00748 0.00822 0.00612 -0.00201 11 4YY 0.00031 -0.01106 0.00087 -0.01277 -0.00635 12 4ZZ -0.01529 0.01811 -0.01464 0.01078 0.00909 13 4XY 0.00330 0.00478 -0.00293 -0.00183 -0.00060 14 4XZ 0.00722 0.00110 0.00708 -0.01102 -0.00117 15 4YZ -0.00671 0.00063 -0.00506 -0.00043 -0.01507 16 2 C 1S -0.08274 0.05835 0.01829 -0.01484 -0.00288 17 2S 0.18227 -0.12495 -0.04247 0.04073 0.01382 18 2PX 0.03180 0.15949 0.22181 -0.03560 0.02178 19 2PY 0.06891 0.09557 -0.10487 0.00408 -0.15345 20 2PZ 0.05816 -0.03783 0.13959 0.21411 -0.02871 21 3S 0.19369 -0.18836 -0.05906 0.02005 -0.01997 22 3PX 0.01746 0.04833 0.09141 -0.04459 -0.00397 23 3PY 0.04314 0.03842 -0.02473 -0.01521 -0.05618 24 3PZ 0.01917 -0.01510 0.05336 0.11378 -0.01169 25 4XX -0.00445 0.01187 -0.00238 0.00372 0.00723 26 4YY -0.00675 0.00065 0.00399 0.00030 -0.00323 27 4ZZ -0.00382 0.00114 0.00425 -0.01081 -0.00366 28 4XY 0.01084 0.00906 -0.00182 -0.00018 0.00119 29 4XZ 0.00503 -0.00652 0.00046 0.00093 0.00386 30 4YZ -0.00224 0.00131 -0.00164 0.00065 -0.01052 31 3 O 1S 0.04476 0.02074 0.00849 -0.00553 0.05418 32 2S -0.10562 -0.04573 -0.01694 0.01655 -0.11770 33 2PX -0.04434 -0.06600 -0.09621 0.27331 0.07566 34 2PY 0.31831 0.09808 0.08016 0.00275 0.35728 35 2PZ -0.15478 0.26448 -0.19713 0.17000 0.21469 36 3S -0.16384 -0.06789 -0.04913 0.02404 -0.23094 37 3PX -0.02628 -0.04296 -0.06048 0.17591 0.04754 38 3PY 0.18284 0.06298 0.04482 0.00271 0.23541 39 3PZ -0.08542 0.15743 -0.12240 0.10589 0.14099 40 4XX -0.00134 -0.00409 0.00024 -0.00789 -0.00500 41 4YY 0.02309 0.00132 0.01056 -0.00090 0.02280 42 4ZZ -0.01257 0.00672 -0.00663 0.00795 0.00499 43 4XY -0.00361 -0.00622 -0.00151 0.01176 0.00337 44 4XZ -0.00494 -0.00301 -0.00732 0.00406 -0.00045 45 4YZ 0.00501 0.02111 -0.01087 0.00612 0.01145 46 4 H 1S 0.14340 -0.03575 0.07164 0.00591 0.11633 47 2S 0.05851 -0.02036 0.04743 -0.00784 0.06877 48 5 C 1S 0.06914 -0.00959 -0.01699 0.00157 -0.00418 49 2S -0.13592 0.01849 0.02950 -0.00140 0.00647 50 2PX 0.10939 0.06560 0.05167 -0.05633 -0.13896 51 2PY -0.12427 0.11580 0.24118 -0.03238 0.03332 52 2PZ 0.02844 -0.02238 0.06288 0.23162 -0.21885 53 3S -0.18738 0.02777 0.06032 0.00091 0.02298 54 3PX 0.03720 0.03418 0.04047 -0.03153 -0.06506 55 3PY -0.03313 0.03700 0.09304 -0.00900 0.00454 56 3PZ 0.00145 -0.01331 0.02694 0.11276 -0.12495 57 4XX -0.00076 0.00627 0.00653 0.00075 -0.00114 58 4YY 0.00795 -0.00353 -0.00502 -0.00001 -0.00537 59 4ZZ -0.00781 -0.00176 -0.00005 0.00055 0.00863 60 4XY -0.00916 0.00427 0.01000 -0.00130 0.00040 61 4XZ 0.00107 0.00196 -0.00149 -0.00953 0.00811 62 4YZ -0.00289 0.00233 -0.00010 -0.00608 0.00161 63 6 H 1S -0.08671 -0.01745 0.03609 0.12029 -0.03717 64 2S -0.02962 -0.00638 0.02646 0.06831 -0.01979 65 7 H 1S -0.06639 0.08030 0.14171 -0.02886 -0.04420 66 2S -0.01883 0.05347 0.08405 -0.02339 -0.02248 67 8 H 1S -0.09833 0.00619 -0.02086 -0.09947 0.16092 68 2S -0.04139 0.00250 -0.01224 -0.06600 0.09262 69 9 C 1S 0.01751 -0.05003 -0.00726 0.00193 0.00316 70 2S -0.03624 0.09729 0.01106 -0.00334 -0.00336 71 2PX 0.01318 -0.10420 0.11749 -0.05069 0.06577 72 2PY 0.05744 -0.17505 -0.17145 0.02015 0.06735 73 2PZ 0.02538 -0.05850 0.08700 0.20207 0.04154 74 3S -0.02466 0.15773 0.04041 -0.01697 -0.01382 75 3PX 0.00255 -0.03550 0.06799 -0.02859 0.01767 76 3PY 0.01627 -0.05422 -0.06885 0.00118 0.01803 77 3PZ 0.01614 -0.01624 0.04721 0.08547 0.04190 78 4XX -0.00218 0.00252 0.00585 -0.00134 -0.00009 79 4YY 0.00340 -0.00688 -0.00206 -0.00169 0.00207 80 4ZZ -0.00106 0.00651 -0.00358 0.00295 -0.00357 81 4XY 0.00548 -0.01043 -0.00534 0.00172 0.00406 82 4XZ 0.00066 -0.00080 -0.00264 -0.00692 0.00100 83 4YZ 0.00225 -0.00428 0.00284 0.00623 0.00081 84 10 H 1S -0.03811 0.08564 0.11772 -0.03482 -0.01664 85 2S -0.02649 0.03388 0.06289 -0.02308 -0.02204 86 11 H 1S -0.01235 0.06286 0.01477 0.10731 -0.01398 87 2S -0.01004 0.02413 0.00963 0.06678 -0.02611 88 12 H 1S -0.02671 0.09338 -0.07492 -0.07837 -0.03861 89 2S -0.01184 0.04349 -0.03721 -0.05540 -0.01481 90 13 H 1S 0.06862 0.04672 -0.07852 -0.08957 -0.11933 91 2S 0.02600 0.01901 -0.03416 -0.05912 -0.08904 92 14 H 1S -0.07958 -0.15892 0.04813 -0.07553 0.06119 93 2S -0.02989 -0.06659 0.02713 -0.03836 0.03521 16 17 18 19 20 O O O O O Eigenvalues -- -0.59730 -0.58363 -0.58166 -0.56947 -0.54398 1 1 C 1S 0.00376 0.01662 0.01448 -0.00416 -0.01869 2 2S -0.00961 -0.04531 -0.04383 0.01209 0.04115 3 2PX 0.01213 0.08159 0.07585 -0.00653 -0.29528 4 2PY -0.27280 0.13588 -0.00075 -0.00926 0.06559 5 2PZ -0.03134 -0.00655 -0.06418 -0.00172 -0.00368 6 3S -0.01698 -0.04410 -0.03225 0.01163 0.10960 7 3PX 0.00870 0.03621 0.02962 -0.00337 -0.14421 8 3PY -0.12082 0.06854 0.01202 -0.00032 0.02823 9 3PZ -0.01442 -0.02480 -0.05758 0.00596 -0.00783 10 4XX -0.00169 0.00107 -0.00018 -0.00024 0.01455 11 4YY 0.00128 -0.00037 -0.00224 -0.00069 -0.00925 12 4ZZ 0.00148 0.00149 0.00445 0.00063 -0.01068 13 4XY -0.01826 0.00943 0.00194 0.00551 -0.00082 14 4XZ -0.00451 -0.00602 -0.00816 0.00231 -0.00467 15 4YZ -0.01227 0.01022 0.00002 0.00061 0.00662 16 2 C 1S -0.01012 -0.02004 -0.02906 0.00389 -0.01874 17 2S 0.02328 0.04583 0.06954 -0.00651 0.04499 18 2PX -0.02513 -0.11405 -0.11148 -0.00102 0.15012 19 2PY 0.24710 -0.11198 -0.06384 -0.25816 -0.00401 20 2PZ -0.00635 -0.01944 -0.04260 -0.01503 0.23222 21 3S 0.02253 0.05378 0.06383 -0.01726 0.05393 22 3PX 0.01165 -0.02786 -0.01972 -0.00889 0.03185 23 3PY 0.10690 -0.04585 -0.05044 -0.07770 -0.01394 24 3PZ -0.00053 0.00017 -0.01996 -0.00448 0.08984 25 4XX -0.00558 -0.01205 -0.01438 0.00625 0.00076 26 4YY 0.00577 0.01029 0.01373 -0.00620 -0.00777 27 4ZZ -0.00361 -0.00518 -0.00770 0.00186 -0.00005 28 4XY -0.00287 0.00988 0.00019 0.01291 -0.00124 29 4XZ 0.00250 0.00108 0.00650 -0.00052 0.02704 30 4YZ -0.00856 -0.00632 0.01031 0.00731 0.00074 31 3 O 1S 0.00877 -0.01281 0.01937 0.00547 -0.00720 32 2S -0.01780 0.03015 -0.03822 -0.01070 0.02639 33 2PX 0.10407 0.14798 0.24283 -0.05957 0.31464 34 2PY 0.02130 -0.15421 0.04705 0.05420 -0.16185 35 2PZ 0.04763 0.00940 0.10561 0.01269 -0.12629 36 3S -0.04895 0.03754 -0.11569 -0.02356 -0.01353 37 3PX 0.07125 0.10336 0.17345 -0.04488 0.24064 38 3PY 0.01780 -0.10557 0.02452 0.03478 -0.12125 39 3PZ 0.02866 0.00218 0.06186 0.01392 -0.10422 40 4XX -0.00174 0.00230 0.00041 0.00139 0.00023 41 4YY 0.00371 -0.00845 0.00650 0.00255 -0.00340 42 4ZZ 0.00200 0.00075 0.00253 0.00100 0.00540 43 4XY -0.00182 0.00657 0.01252 0.00099 0.01442 44 4XZ 0.00358 0.00660 0.00838 -0.00237 0.00156 45 4YZ -0.00191 0.00008 0.00463 0.00012 -0.00814 46 4 H 1S 0.01733 -0.04398 0.03434 0.01787 0.00402 47 2S 0.01789 -0.01229 0.02822 0.01906 0.00887 48 5 C 1S -0.00305 -0.00092 -0.00270 0.01411 0.00324 49 2S 0.00983 0.00292 0.00526 -0.03171 -0.00565 50 2PX 0.32499 0.19604 0.11646 0.05170 -0.04646 51 2PY -0.07474 0.09765 0.01488 0.27800 0.02255 52 2PZ -0.02739 -0.20942 0.13007 0.10301 -0.18040 53 3S -0.00071 0.00340 0.03429 -0.06380 -0.01648 54 3PX 0.15380 0.09654 0.05041 0.02822 -0.03088 55 3PY -0.02367 0.04832 0.00173 0.12298 0.01872 56 3PZ -0.02550 -0.10977 0.08083 0.05136 -0.06833 57 4XX -0.00095 -0.00169 -0.00112 0.00406 0.00013 58 4YY 0.01221 0.00941 0.00772 0.00456 -0.00508 59 4ZZ -0.01585 -0.00707 -0.00747 -0.00363 0.00600 60 4XY 0.00026 0.00905 0.00335 0.01602 -0.00108 61 4XZ 0.00537 0.01372 -0.00542 -0.00548 0.01537 62 4YZ -0.00078 0.00063 0.00076 0.00382 -0.00514 63 6 H 1S -0.15212 -0.18077 0.01165 0.03290 -0.07896 64 2S -0.10493 -0.13045 -0.01239 0.03388 -0.07998 65 7 H 1S 0.09367 0.12986 0.06852 0.16336 -0.02407 66 2S 0.06347 0.10384 0.05493 0.14696 -0.02930 67 8 H 1S -0.08849 0.05228 -0.10831 -0.07673 0.13179 68 2S -0.06629 0.02777 -0.07997 -0.04538 0.12571 69 9 C 1S -0.00148 -0.00304 -0.00738 -0.00761 0.00358 70 2S -0.00116 0.00740 0.02072 0.01733 -0.00703 71 2PX -0.17969 0.12851 0.30328 -0.13644 -0.08495 72 2PY -0.04756 0.08918 0.00769 0.32679 0.00323 73 2PZ -0.02576 0.24534 -0.23635 -0.08505 -0.17924 74 3S 0.02878 0.01410 0.01158 0.03670 -0.03345 75 3PX -0.08424 0.06029 0.13195 -0.07369 -0.04447 76 3PY -0.00619 0.03373 -0.01269 0.15441 -0.00207 77 3PZ -0.00022 0.11847 -0.11904 -0.04817 -0.09405 78 4XX -0.00166 -0.00251 -0.00176 -0.00080 0.00168 79 4YY -0.00431 0.00478 0.01399 -0.01077 -0.00653 80 4ZZ 0.00838 -0.00618 -0.01544 0.00739 0.00538 81 4XY -0.00267 0.00644 -0.00369 0.01719 -0.00071 82 4XZ 0.00023 -0.01177 0.01469 0.00773 0.01519 83 4YZ -0.00247 0.00364 0.00147 -0.00007 0.00181 84 10 H 1S -0.03185 -0.00789 0.12371 -0.22001 -0.03468 85 2S -0.01405 -0.00985 0.08386 -0.17316 -0.02497 86 11 H 1S 0.05878 0.06791 -0.23660 -0.00444 -0.06994 87 2S 0.03258 0.04103 -0.18269 -0.00756 -0.05728 88 12 H 1S 0.07333 -0.16823 0.01857 0.11504 0.13879 89 2S 0.04798 -0.12248 0.00008 0.07420 0.11905 90 13 H 1S -0.15903 0.08156 -0.01341 0.00863 -0.03078 91 2S -0.11756 0.07419 0.00335 0.01422 -0.03454 92 14 H 1S 0.14659 -0.08615 -0.01738 -0.00236 -0.09177 93 2S 0.10762 -0.05034 0.00162 -0.01694 -0.08297 21 22 23 24 25 V V V V V Eigenvalues -- -0.22437 -0.16154 -0.12180 -0.07281 -0.05308 1 1 C 1S 0.01955 0.00570 0.05795 0.05548 -0.04129 2 2S -0.05076 -0.01308 -0.13041 -0.12714 0.05474 3 2PX 0.06321 -0.15747 -0.23689 -0.02851 0.18833 4 2PY 0.00148 0.05017 -0.08543 0.17918 0.03201 5 2PZ 0.08828 0.33701 0.23416 -0.14795 0.11783 6 3S -0.03124 0.05575 -0.56416 -0.76664 0.85283 7 3PX -0.03864 -0.19971 -0.59675 -0.21545 0.36403 8 3PY 0.02440 0.10943 -0.17639 0.46291 0.06346 9 3PZ 0.15129 0.59670 0.33395 -0.40508 0.41453 10 4XX -0.00323 -0.01283 -0.01974 0.00108 0.00605 11 4YY -0.00567 -0.00889 0.00171 0.01114 -0.01157 12 4ZZ 0.01118 0.01813 0.02131 -0.00767 -0.00105 13 4XY -0.00002 -0.00321 0.00642 -0.01211 -0.00353 14 4XZ -0.01512 -0.00060 -0.00723 0.00092 -0.00688 15 4YZ -0.00093 -0.00514 0.01001 -0.01384 -0.00111 16 2 C 1S 0.04153 -0.00135 0.04412 -0.00621 0.00373 17 2S -0.09420 0.00358 -0.08105 -0.00069 -0.05159 18 2PX -0.32328 0.02019 -0.08798 0.07816 0.01779 19 2PY 0.00949 0.02064 -0.02564 0.07451 0.01072 20 2PZ 0.44540 -0.26420 -0.11681 -0.01252 0.04084 21 3S -0.27192 0.13143 -0.60829 -0.15986 0.19119 22 3PX -0.36492 0.00167 -0.19058 0.10698 -0.24814 23 3PY 0.02197 0.05860 -0.06152 0.23884 0.05886 24 3PZ 0.45612 -0.34550 -0.08972 -0.04212 0.16156 25 4XX -0.00039 -0.00715 -0.00433 -0.00441 -0.03000 26 4YY -0.00285 -0.00058 -0.00618 -0.00600 0.00499 27 4ZZ 0.00725 0.00827 0.01349 -0.00215 0.01368 28 4XY 0.00041 0.00748 -0.01138 0.02086 0.00805 29 4XZ -0.01297 0.00990 0.00016 -0.00257 -0.00639 30 4YZ 0.00148 -0.00178 -0.00191 0.00476 0.00205 31 3 O 1S -0.07720 -0.07153 -0.01171 -0.01281 0.00112 32 2S 0.14311 0.11362 0.00831 -0.00012 -0.04081 33 2PX -0.27907 0.20875 0.00412 0.08017 -0.00145 34 2PY 0.11905 0.17136 -0.13017 0.09665 -0.04829 35 2PZ 0.16211 0.12508 0.32656 -0.10206 0.06504 36 3S 0.70075 0.82923 0.10894 0.19547 0.10847 37 3PX -0.30366 0.25755 -0.05285 0.11532 -0.10241 38 3PY 0.14958 0.26000 -0.19750 0.11174 -0.06585 39 3PZ 0.20015 0.17811 0.49156 -0.16407 0.10304 40 4XX -0.03556 -0.01633 -0.00311 -0.01217 -0.00478 41 4YY -0.00993 -0.02027 -0.00373 -0.00508 -0.01695 42 4ZZ -0.01284 -0.03203 -0.01329 -0.02108 -0.00840 43 4XY -0.00927 0.00452 0.00424 -0.00419 -0.00350 44 4XZ 0.00635 -0.00466 -0.00590 0.00269 0.00923 45 4YZ 0.00689 0.01134 0.00306 0.01089 0.00218 46 4 H 1S -0.06761 -0.12984 0.09839 -0.09520 0.00374 47 2S -0.31489 -0.81480 0.69534 -0.56803 0.22498 48 5 C 1S -0.00377 -0.01887 0.03431 0.06906 0.04932 49 2S 0.00002 0.03131 -0.06135 -0.11092 -0.06986 50 2PX 0.02512 0.01874 -0.01630 0.04365 0.22072 51 2PY -0.00074 0.06938 -0.12468 0.02953 0.04689 52 2PZ -0.02701 -0.02074 -0.02011 0.02605 -0.01145 53 3S 0.01031 0.20823 -0.48651 -0.97921 -0.90322 54 3PX 0.05401 -0.00726 0.07577 0.09514 0.74291 55 3PY -0.00228 0.21134 -0.37722 -0.05029 0.18851 56 3PZ -0.00067 0.01812 -0.05922 0.14093 -0.15720 57 4XX -0.01027 -0.00239 0.00240 0.00899 0.00125 58 4YY 0.00688 0.00263 0.00070 -0.00020 -0.00915 59 4ZZ 0.00121 -0.00483 0.00270 0.00254 0.01335 60 4XY 0.01086 -0.00301 0.00546 -0.00294 -0.00561 61 4XZ 0.01739 -0.00413 -0.00611 0.00825 -0.00572 62 4YZ -0.01952 0.01248 0.00515 0.00149 -0.00265 63 6 H 1S -0.11105 0.01549 0.02138 -0.00309 0.06367 64 2S -0.20777 -0.02146 0.32539 0.36617 1.02769 65 7 H 1S 0.04034 0.00539 0.01533 0.00679 -0.04504 66 2S 0.06403 -0.24967 0.53003 0.26372 -0.45603 67 8 H 1S 0.06108 -0.02556 -0.01843 0.04567 0.02398 68 2S 0.13362 -0.17651 0.11864 0.63159 0.66718 69 9 C 1S -0.00223 -0.01641 0.03175 0.04593 0.02847 70 2S -0.00182 0.03372 -0.06443 -0.07229 -0.03185 71 2PX 0.02487 0.01842 -0.00727 0.06217 0.18374 72 2PY 0.00950 0.00349 0.00534 0.14847 -0.02603 73 2PZ -0.02938 -0.01515 -0.01925 0.01985 -0.03612 74 3S 0.00642 0.14509 -0.37138 -0.69287 -0.61235 75 3PX 0.05176 0.00401 0.07624 0.21416 0.57962 76 3PY 0.01619 -0.06660 0.09810 0.49029 -0.11766 77 3PZ -0.00148 0.01472 -0.02697 0.13702 -0.19768 78 4XX -0.00973 -0.00256 0.00344 0.00302 -0.00009 79 4YY 0.00697 0.00193 0.00326 0.00062 -0.00749 80 4ZZ 0.00177 -0.00232 -0.00102 0.00454 0.01127 81 4XY -0.00991 0.00302 -0.00253 -0.00548 0.00261 82 4XZ 0.01638 -0.00778 -0.00288 0.00018 -0.00372 83 4YZ 0.01838 -0.01000 -0.00477 -0.00326 0.00118 84 10 H 1S 0.04596 -0.00301 0.01369 0.02604 -0.02236 85 2S 0.09096 -0.11585 0.21122 0.62602 -0.32495 86 11 H 1S -0.10563 0.02806 0.00690 0.00706 0.04162 87 2S -0.19697 0.03071 0.24419 0.38232 0.79125 88 12 H 1S 0.05002 -0.03184 -0.00705 0.01643 0.01529 89 2S 0.11491 -0.14291 0.11063 0.48144 0.45998 90 13 H 1S -0.01108 -0.01982 0.03601 -0.00676 -0.07049 91 2S -0.04647 -0.27887 0.64588 0.13458 -0.87749 92 14 H 1S -0.00378 0.00351 -0.01736 0.10023 -0.05458 93 2S 0.00125 -0.02072 0.12742 1.22570 -0.61737 26 27 28 29 30 V V V V V Eigenvalues -- -0.04535 -0.03186 -0.01733 -0.00794 0.00068 1 1 C 1S -0.08978 0.07152 -0.00885 0.07061 0.03960 2 2S 0.15875 -0.13500 0.00227 -0.07546 -0.03895 3 2PX -0.04420 -0.02309 -0.02029 0.02145 0.06977 4 2PY 0.22846 0.21796 0.07347 -0.03394 0.00638 5 2PZ 0.04088 0.08452 -0.00273 -0.04398 0.08081 6 3S 1.29143 -1.02559 0.15687 -1.33578 -0.61790 7 3PX -0.19950 0.08124 -0.11436 0.49068 0.51512 8 3PY 0.58704 0.57177 0.23619 -0.14927 0.05016 9 3PZ -0.04481 0.24479 -0.06291 0.09023 0.40125 10 4XX -0.01488 -0.00266 -0.00360 0.01968 0.01475 11 4YY 0.00342 0.00208 0.00060 -0.00933 -0.01469 12 4ZZ 0.00005 0.00834 0.00161 -0.00251 0.00476 13 4XY -0.01426 -0.01470 0.01532 0.00073 -0.01202 14 4XZ -0.00591 -0.00183 -0.00108 -0.00031 0.00132 15 4YZ -0.01162 -0.00760 0.00833 -0.00031 -0.00196 16 2 C 1S 0.02868 0.01121 0.02799 -0.07882 -0.11172 17 2S -0.03288 -0.02762 -0.04805 0.10681 0.15986 18 2PX -0.15641 0.05528 -0.01874 0.00244 -0.02624 19 2PY 0.11207 0.08877 -0.08073 -0.00709 0.06164 20 2PZ -0.04028 0.06134 0.01734 0.12591 -0.02927 21 3S -0.50562 -0.02650 -0.48034 1.60131 2.17267 22 3PX -0.37786 0.30319 -0.08834 0.07916 -0.10149 23 3PY 0.31955 0.20809 -0.58633 -0.00354 0.13620 24 3PZ -0.07471 0.18766 0.06654 0.62330 -0.00736 25 4XX 0.02504 -0.01088 -0.00140 -0.00274 -0.00100 26 4YY -0.02242 0.01528 0.00203 -0.01347 -0.01686 27 4ZZ 0.00435 -0.00065 0.00194 0.00179 0.00477 28 4XY 0.01964 0.02594 -0.00901 0.00090 -0.00415 29 4XZ 0.01297 -0.00904 0.00043 -0.00403 -0.00495 30 4YZ 0.00639 0.01080 -0.00094 -0.00914 0.02528 31 3 O 1S 0.01417 0.00126 0.00874 -0.01401 0.00817 32 2S -0.02388 -0.01215 -0.03531 -0.00937 -0.01770 33 2PX -0.05100 -0.05407 -0.03310 0.01053 0.01209 34 2PY -0.08917 -0.15671 0.00658 0.02311 -0.01474 35 2PZ -0.01414 0.16861 0.03597 0.00025 0.08070 36 3S -0.20790 -0.03492 -0.05910 0.30121 -0.03706 37 3PX -0.11136 -0.06332 -0.05387 -0.00991 0.06399 38 3PY -0.17554 -0.27019 -0.02523 0.05652 -0.09318 39 3PZ -0.04766 0.29635 0.02169 0.08747 0.16459 40 4XX -0.00158 0.00098 -0.00807 -0.00739 0.01618 41 4YY 0.00093 -0.00277 0.00177 -0.01406 -0.00726 42 4ZZ 0.01102 -0.00708 -0.00628 -0.01681 -0.00028 43 4XY -0.00778 -0.00524 0.00653 -0.00395 0.00979 44 4XZ 0.00336 -0.00250 -0.00000 -0.00192 -0.00318 45 4YZ 0.00816 0.01036 -0.00280 0.00206 0.00238 46 4 H 1S 0.02389 0.06532 0.05592 -0.03289 0.03817 47 2S 0.29318 0.62836 0.16136 -0.13348 0.28576 48 5 C 1S 0.03929 -0.03477 -0.11440 0.02498 0.04430 49 2S -0.07022 0.04020 0.14014 -0.02640 -0.03091 50 2PX -0.11489 0.05243 -0.00742 0.00603 -0.18676 51 2PY 0.03159 0.15796 0.10961 0.08499 0.10645 52 2PZ -0.07656 0.04866 -0.03383 -0.32626 0.21843 53 3S -0.51312 0.65558 2.05240 -0.39303 -0.74863 54 3PX -0.34144 0.26072 0.06221 -0.00107 -0.65095 55 3PY 0.05162 0.46964 0.04327 0.34475 0.57383 56 3PZ -0.32753 0.08188 -0.11625 -1.06295 0.65023 57 4XX 0.00153 0.00489 -0.00637 -0.00372 -0.00833 58 4YY 0.01535 -0.01817 -0.00287 0.00629 0.01963 59 4ZZ -0.01092 0.00786 -0.00891 -0.00004 -0.00160 60 4XY 0.00726 -0.01701 0.00586 -0.00773 -0.00987 61 4XZ -0.00457 0.00238 -0.00307 -0.01021 0.01661 62 4YZ -0.00048 -0.00725 -0.00050 -0.01192 -0.00706 63 6 H 1S -0.00018 0.02655 -0.03020 0.04706 -0.11622 64 2S 0.17921 -0.14324 -0.61273 1.10773 -1.06102 65 7 H 1S 0.06047 -0.12267 -0.00173 -0.02432 0.02148 66 2S 0.52465 -1.07210 -0.87694 -0.07056 0.32663 67 8 H 1S -0.05734 0.04548 -0.05757 -0.04320 0.05500 68 2S -0.40997 0.09489 -0.91315 -0.99524 0.64271 69 9 C 1S -0.01376 -0.08012 0.09793 0.01612 0.05273 70 2S 0.00885 0.12236 -0.12922 -0.01331 -0.05222 71 2PX -0.09748 -0.00700 0.06380 -0.08296 -0.00452 72 2PY 0.14001 0.06441 0.14416 -0.05978 -0.09044 73 2PZ -0.07016 0.01760 -0.05561 -0.20684 -0.15990 74 3S 0.22576 1.17252 -1.77441 -0.22074 -0.87821 75 3PX -0.26324 0.08301 0.16653 -0.29348 -0.06924 76 3PY 0.45064 0.12021 0.24858 -0.21807 -0.47514 77 3PZ -0.22376 0.06483 -0.18161 -0.68070 -0.59510 78 4XX -0.01055 -0.00291 0.00884 -0.00295 -0.00371 79 4YY 0.01840 -0.01489 -0.00382 0.00482 0.01167 80 4ZZ -0.01115 0.00495 0.01072 0.00011 0.00018 81 4XY -0.01486 0.00175 -0.00055 0.00682 0.01247 82 4XZ -0.01160 0.00101 0.00016 0.00298 -0.01712 83 4YZ 0.00008 0.00044 0.00013 0.01486 -0.00090 84 10 H 1S 0.09657 -0.05412 -0.00289 -0.00069 -0.01145 85 2S 0.73077 -0.39743 0.77072 0.06132 -0.05495 86 11 H 1S -0.01404 -0.00471 0.05171 -0.01958 0.07575 87 2S -0.04905 -0.46660 0.99626 0.44281 0.84376 88 12 H 1S -0.08596 0.02005 0.04673 -0.00782 -0.06808 89 2S -0.68594 -0.32485 0.60254 -0.72816 -0.32360 90 13 H 1S -0.09881 -0.03521 0.04544 0.02226 -0.04781 91 2S -1.25352 -0.33054 -0.15634 0.53177 -0.17932 92 14 H 1S 0.02308 0.07163 -0.04931 0.00117 0.00818 93 2S 0.19239 1.08565 0.16152 0.26369 0.04217 31 32 33 34 35 V V V V V Eigenvalues -- 0.00930 0.02353 0.09759 0.11143 0.27401 1 1 C 1S 0.02182 -0.01026 -0.00334 0.06355 -0.00065 2 2S -0.01964 0.02116 -0.00367 -0.01281 0.32978 3 2PX 0.07454 -0.02549 -0.00302 0.11938 -0.24470 4 2PY 0.07555 -0.19818 -0.16795 -0.01318 0.03663 5 2PZ 0.11326 -0.00491 0.00634 0.23699 -0.68874 6 3S -0.27591 0.16806 0.09303 -1.92595 -0.82413 7 3PX 0.43163 -0.08607 -0.10266 1.81052 0.59224 8 3PY 0.12921 -0.61840 -1.17880 -0.13098 -0.06487 9 3PZ 0.40767 -0.05279 -0.04898 1.15331 1.37372 10 4XX 0.01190 -0.00128 -0.00399 0.02946 0.01961 11 4YY -0.01429 -0.00045 0.00201 -0.03274 -0.02767 12 4ZZ 0.00561 0.00225 0.00196 0.00718 0.00649 13 4XY 0.00819 0.00178 -0.01783 -0.00552 -0.00536 14 4XZ 0.00277 0.00205 -0.00238 0.01645 0.00285 15 4YZ 0.00142 0.01341 -0.00620 -0.00153 -0.00749 16 2 C 1S -0.09806 -0.00576 0.00462 -0.00031 0.02669 17 2S 0.14393 0.01277 -0.01106 -0.00452 -0.04687 18 2PX -0.03248 -0.01914 0.01271 0.46389 0.05127 19 2PY -0.02662 -0.00009 0.49808 -0.02252 0.01946 20 2PZ -0.06658 -0.03277 0.01644 0.12284 -0.11036 21 3S 1.86700 0.07427 -0.09637 0.28804 0.21571 22 3PX -0.08081 -0.08843 0.10499 2.61179 0.10985 23 3PY -0.18931 -0.00277 2.50542 -0.13738 -0.03685 24 3PZ -0.24299 -0.11290 0.05880 0.89001 0.13428 25 4XX 0.00214 0.00551 -0.00173 0.01242 0.07657 26 4YY -0.01245 -0.00462 0.00191 0.00156 -0.06598 27 4ZZ 0.00000 -0.00048 0.00010 -0.00737 -0.00798 28 4XY 0.00367 0.00145 0.00989 0.00060 -0.00331 29 4XZ -0.00763 0.00130 -0.00096 -0.00791 0.03520 30 4YZ -0.02206 0.00681 -0.00909 0.00226 -0.00422 31 3 O 1S 0.00476 0.00718 0.00269 -0.01219 -0.00155 32 2S 0.00530 -0.01592 -0.00793 0.01224 -0.14037 33 2PX 0.02288 0.00556 -0.00493 0.01859 0.00597 34 2PY -0.06577 0.04379 -0.01009 0.01652 -0.05472 35 2PZ 0.06320 0.00476 0.01958 0.05666 -0.13956 36 3S -0.07654 -0.06656 -0.03959 0.25011 0.76569 37 3PX 0.09498 0.01596 -0.03064 0.10793 -0.06650 38 3PY -0.07875 0.05018 -0.04957 -0.01301 0.01824 39 3PZ 0.11876 -0.03061 -0.00201 0.22743 0.29814 40 4XX 0.01689 -0.00140 -0.00188 0.00711 -0.05538 41 4YY -0.00218 0.00397 0.00120 -0.00586 -0.09151 42 4ZZ 0.00436 -0.00042 -0.00157 -0.01575 0.07139 43 4XY -0.00685 0.00353 -0.00392 0.00140 -0.00533 44 4XZ -0.00253 -0.00226 0.00208 -0.00993 -0.02008 45 4YZ 0.00242 -0.01122 0.00246 0.00478 -0.00499 46 4 H 1S -0.00153 0.03454 0.00698 -0.00609 -0.05027 47 2S 0.22805 -0.01063 0.08745 0.01084 0.24429 48 5 C 1S 0.03260 0.00864 0.03884 -0.02420 -0.00900 49 2S -0.03390 -0.02472 0.02900 -0.01172 -0.04636 50 2PX -0.02308 0.21294 -0.09760 0.00017 0.09871 51 2PY 0.11369 0.15872 0.14351 -0.11179 0.25517 52 2PZ -0.02592 0.10747 -0.05700 0.02968 0.04616 53 3S -0.45987 -0.08122 -1.32839 0.79977 0.23275 54 3PX -0.16752 0.64133 -1.03024 -0.46981 -0.05445 55 3PY 0.48601 0.48033 1.15764 -1.26761 -0.34799 56 3PZ -0.18872 0.42994 -0.35774 -0.12846 -0.01492 57 4XX -0.00360 -0.00713 0.00955 0.01629 -0.02233 58 4YY 0.01645 -0.00104 0.01740 -0.01843 0.02979 59 4ZZ -0.00710 0.00732 -0.01472 -0.00398 -0.02240 60 4XY -0.00755 -0.00385 -0.02632 0.01254 0.04694 61 4XZ -0.01525 0.00465 0.00032 0.00232 -0.01133 62 4YZ 0.00590 0.00090 -0.00294 -0.00482 0.01434 63 6 H 1S 0.03911 -0.00813 -0.04224 -0.00306 -0.06271 64 2S 0.20841 0.14898 -0.15171 -0.24326 -0.04803 65 7 H 1S 0.00774 -0.06056 -0.06085 0.07039 0.19357 66 2S -0.06292 -1.04272 0.02870 0.90092 -0.14916 67 8 H 1S -0.08124 0.05618 -0.07156 0.01442 -0.11323 68 2S -0.18483 0.90418 -0.54710 -0.27142 0.06317 69 9 C 1S 0.06746 0.00869 -0.04260 -0.02391 -0.00895 70 2S -0.06919 0.00011 -0.02609 -0.01373 -0.02857 71 2PX -0.13449 -0.24468 0.12477 0.02039 0.10858 72 2PY -0.05422 0.18859 0.12290 0.12031 -0.22584 73 2PZ 0.30685 -0.03811 0.08077 0.03194 -0.00305 74 3S -1.19551 -0.19803 1.40453 0.80821 0.15024 75 3PX -0.55324 -0.79205 1.21113 -0.31989 -0.05917 76 3PY -0.41596 0.53892 0.99789 1.35162 0.32794 77 3PZ 0.94427 -0.20613 0.41435 -0.07446 0.06463 78 4XX -0.00346 0.00437 -0.01271 0.01334 -0.03230 79 4YY 0.01659 0.01082 -0.01379 -0.01536 0.04062 80 4ZZ -0.00218 -0.01172 0.01458 -0.00416 -0.02221 81 4XY 0.00645 -0.00622 -0.02498 -0.01703 -0.04319 82 4XZ 0.01718 -0.00809 -0.00192 -0.00261 -0.01368 83 4YZ 0.00219 0.00119 -0.00396 0.00494 -0.00725 84 10 H 1S 0.03345 0.09385 0.04887 0.07907 0.20995 85 2S 0.60861 1.29455 -0.11249 0.91863 -0.10733 86 11 H 1S -0.10826 -0.00536 0.04804 0.00932 -0.07421 87 2S -1.06311 -0.29798 0.11644 -0.15291 -0.04380 88 12 H 1S 0.06850 -0.07490 0.06739 0.00243 -0.10707 89 2S 1.16870 -0.81199 0.59720 -0.32490 0.08369 90 13 H 1S 0.00338 0.04898 -0.00483 -0.08482 -0.15426 91 2S -0.37778 0.66098 0.91108 -0.49820 -0.03425 92 14 H 1S -0.04727 -0.04696 0.00151 -0.08380 -0.13737 93 2S -0.03418 -0.73931 -0.95962 -0.50779 -0.03880 36 37 38 39 40 V V V V V Eigenvalues -- 0.29422 0.30477 0.32579 0.34875 0.37419 1 1 C 1S -0.00254 0.00053 -0.01327 -0.00782 0.00625 2 2S 0.06717 0.03480 0.27538 0.05920 0.00568 3 2PX -0.57074 0.17733 -0.28917 0.20913 0.08222 4 2PY 0.11165 0.28947 -0.00621 -0.04128 0.03410 5 2PZ 0.36445 -0.18528 -0.29442 0.00602 0.06354 6 3S -0.43805 -0.01531 -0.72146 -0.71289 -0.09550 7 3PX 0.72203 -0.17411 0.66367 -0.09504 -0.18795 8 3PY -0.15555 -0.52919 -0.00442 0.20308 -0.38672 9 3PZ -0.59657 0.32891 0.82475 0.11272 -0.15104 10 4XX -0.00649 0.01026 -0.01137 -0.04301 -0.00049 11 4YY 0.00022 -0.01233 -0.01136 0.01346 0.01120 12 4ZZ 0.03085 -0.00139 0.02048 0.00283 -0.00233 13 4XY 0.02798 0.08899 -0.01126 -0.00525 0.00701 14 4XZ -0.00501 0.01208 -0.01315 0.01425 0.00487 15 4YZ 0.01766 0.05151 -0.00965 0.00832 -0.02334 16 2 C 1S 0.00897 0.00533 0.05592 0.00349 -0.00191 17 2S -0.05332 0.01198 -0.24280 0.12566 0.05660 18 2PX -0.22631 0.08151 -0.12906 -0.09141 0.01362 19 2PY 0.03610 0.06294 -0.00914 0.04770 0.02231 20 2PZ 0.25508 -0.07855 0.17720 -0.25133 0.04137 21 3S 0.48979 0.04325 1.73381 0.05710 -0.15305 22 3PX 0.77342 -0.13767 0.33075 1.32823 0.16110 23 3PY 0.01839 0.40419 -0.04665 -0.25246 0.06717 24 3PZ -0.06821 0.01221 -0.24312 -0.02914 -0.07806 25 4XX 0.04889 -0.01226 0.05632 0.02492 0.00353 26 4YY -0.00170 0.02905 0.08849 0.07725 0.01458 27 4ZZ -0.00652 -0.01188 -0.07112 -0.03872 -0.00524 28 4XY -0.04078 -0.10593 0.01595 0.00328 0.04716 29 4XZ 0.03274 -0.00774 0.05483 -0.01377 -0.01030 30 4YZ -0.00746 -0.02589 0.00398 0.01790 -0.02555 31 3 O 1S 0.00914 0.00750 -0.00188 0.01436 -0.01117 32 2S 0.17035 -0.08820 0.05891 0.12987 0.17255 33 2PX -0.11594 0.00414 -0.08543 -0.18094 0.03049 34 2PY 0.06804 0.07641 0.00345 -0.11397 -0.15030 35 2PZ 0.14870 -0.02158 -0.04860 -0.05660 -0.05948 36 3S -0.74949 0.23115 0.05141 -0.53920 -0.25173 37 3PX 0.11332 -0.01209 0.12571 0.26226 0.03811 38 3PY -0.02883 0.00289 -0.01971 -0.08576 0.21341 39 3PZ -0.25346 0.09804 0.10072 0.03158 -0.01875 40 4XX 0.04672 -0.02790 -0.03963 0.02557 0.04595 41 4YY 0.07765 -0.02102 0.00545 0.05129 0.03807 42 4ZZ 0.00619 0.00467 0.08104 0.06777 0.04914 43 4XY 0.01320 0.03577 -0.00295 0.02145 -0.06374 44 4XZ 0.00924 -0.01429 0.01224 -0.02870 0.00227 45 4YZ -0.00574 -0.03323 0.00256 -0.01904 0.01713 46 4 H 1S 0.03683 0.13184 -0.05344 0.20118 -0.22567 47 2S -0.06257 0.02488 0.08858 0.13924 0.03792 48 5 C 1S 0.00276 0.00290 -0.01060 -0.00299 -0.00018 49 2S 0.08303 0.18850 0.21017 0.05468 -0.07574 50 2PX 0.39928 0.26066 0.07683 0.43681 -0.10265 51 2PY -0.01643 -0.41168 -0.51765 -0.06159 0.11196 52 2PZ 0.17241 0.14222 0.04793 -0.34374 0.46990 53 3S -0.09336 -0.62806 -0.50085 0.42947 0.14844 54 3PX -0.64741 -0.42891 -0.09612 -0.97008 0.09761 55 3PY -0.05898 0.66478 0.68574 -0.28475 -0.19706 56 3PZ -0.29488 -0.19903 -0.06083 0.78618 -0.82191 57 4XX 0.00066 -0.00869 0.00187 0.02664 0.01983 58 4YY 0.05362 0.04081 -0.02573 0.02313 -0.02075 59 4ZZ -0.03702 -0.00365 0.03331 -0.03284 -0.01423 60 4XY 0.03124 0.00327 -0.02069 -0.01288 -0.01476 61 4XZ -0.01894 -0.01370 -0.01532 0.06880 -0.06804 62 4YZ 0.00009 -0.00117 -0.00057 0.00349 -0.01375 63 6 H 1S -0.02204 -0.05156 0.10974 -0.31264 0.24092 64 2S 0.08143 0.03086 0.02185 -0.29964 0.00438 65 7 H 1S 0.17798 0.04818 -0.17847 0.04902 -0.06459 66 2S 0.01896 0.06127 0.12034 0.25775 0.10517 67 8 H 1S -0.20926 -0.11247 -0.00259 0.14015 -0.19038 68 2S -0.01224 0.08746 0.02836 -0.02661 -0.10114 69 9 C 1S -0.00279 -0.00701 -0.00753 -0.00381 -0.00034 70 2S -0.02620 -0.13387 0.25305 0.06691 0.07189 71 2PX 0.16908 -0.38000 0.21829 0.42705 0.25126 72 2PY -0.21927 -0.15134 0.57585 0.07048 0.14364 73 2PZ 0.05261 -0.24556 0.10020 -0.19423 -0.51380 74 3S 0.24989 0.46894 -0.67348 0.21949 0.00795 75 3PX -0.27671 0.63287 -0.31469 -0.96242 -0.45148 76 3PY 0.38476 0.30453 -0.73570 0.27121 -0.08758 77 3PZ -0.15192 0.39148 -0.12862 0.49957 0.93917 78 4XX -0.00166 0.01306 -0.00117 0.03081 0.00085 79 4YY 0.01872 -0.06230 -0.01179 0.02294 0.02940 80 4ZZ -0.02377 0.02262 0.03009 -0.04342 -0.01613 81 4XY -0.01706 0.00895 0.01364 -0.00215 -0.01998 82 4XZ -0.01699 0.03127 -0.00997 0.03529 0.07804 83 4YZ 0.00454 -0.01330 -0.00227 -0.00063 -0.01150 84 10 H 1S 0.08790 -0.14021 -0.13005 0.07408 0.11293 85 2S -0.05321 -0.00007 0.16402 0.29313 0.03495 86 11 H 1S 0.03827 0.02303 0.07779 -0.23034 -0.31502 87 2S 0.05680 -0.07334 0.05298 -0.24575 -0.08964 88 12 H 1S -0.12635 0.22589 -0.02191 0.03626 0.18084 89 2S -0.09133 -0.06326 0.06544 -0.06535 0.00535 90 13 H 1S 0.14624 0.23595 -0.14741 0.02871 0.08391 91 2S 0.06007 -0.08257 -0.06887 -0.07829 0.30522 92 14 H 1S -0.01175 -0.28924 -0.07976 0.07046 0.03622 93 2S 0.12871 0.00512 -0.09429 0.14073 -0.20283 41 42 43 44 45 V V V V V Eigenvalues -- 0.43578 0.49462 0.51048 0.52481 0.55669 1 1 C 1S -0.04090 -0.03888 -0.01688 -0.02349 -0.00710 2 2S -0.06884 -0.20639 -0.04538 0.00344 0.22036 3 2PX -0.56435 0.04950 0.15397 0.14802 -0.15548 4 2PY 0.01706 0.04560 -0.04944 0.02481 -0.16392 5 2PZ 0.22853 -0.05531 -0.02361 -0.06012 -0.03038 6 3S 0.42621 -0.00087 -0.92612 -1.37331 -1.01586 7 3PX 0.99501 0.38891 0.18012 0.44326 0.69217 8 3PY -0.04343 -0.27387 -0.17554 0.06937 0.44948 9 3PZ -0.44970 0.56305 0.10174 0.23674 0.47255 10 4XX -0.01893 -0.00222 -0.05127 -0.05942 0.00317 11 4YY -0.02181 -0.05477 0.00896 0.01135 0.02391 12 4ZZ -0.01694 -0.00157 -0.00299 -0.00741 -0.04676 13 4XY 0.00532 -0.00141 -0.00491 0.01421 0.00628 14 4XZ -0.04219 -0.09193 -0.05982 -0.06306 0.01621 15 4YZ -0.01150 -0.01375 -0.03475 0.02289 0.06135 16 2 C 1S 0.02068 -0.03956 -0.00297 -0.00528 -0.00730 17 2S -0.28848 -0.10968 -0.10918 -0.02886 0.43173 18 2PX -0.05749 -0.56189 -0.31096 -0.39784 -0.44467 19 2PY 0.03516 -0.01703 -0.65632 0.54727 -0.03775 20 2PZ -0.70035 0.36780 -0.29153 -0.34531 0.02385 21 3S 0.66112 0.14857 0.11443 -0.03720 -0.90638 22 3PX -0.44382 2.09604 1.53742 1.97135 1.39273 23 3PY -0.06311 0.15001 1.78697 -1.54802 -0.32208 24 3PZ 0.98957 -1.11329 1.05802 1.37148 0.23947 25 4XX 0.02897 -0.04712 -0.04829 -0.03977 0.02608 26 4YY -0.05308 -0.04059 0.03448 0.03167 -0.00342 27 4ZZ 0.00778 0.04974 -0.00518 -0.00763 0.00030 28 4XY -0.00327 0.01278 -0.04392 0.04701 -0.04436 29 4XZ 0.01877 0.04088 -0.02148 -0.00820 0.04710 30 4YZ -0.01042 -0.01498 -0.01881 0.01629 0.00691 31 3 O 1S -0.00270 0.01807 -0.00911 -0.00191 0.00681 32 2S -0.04451 -0.08925 -0.02464 -0.15035 0.02681 33 2PX -0.18361 -0.14940 0.04274 0.02761 0.05221 34 2PY 0.04605 0.15675 0.08847 0.11606 -0.39213 35 2PZ -0.11621 0.07113 -0.08199 -0.07314 -0.19739 36 3S 0.06093 -0.46099 0.05048 0.27329 0.13126 37 3PX -0.09579 0.58230 -0.00158 -0.00799 -0.12184 38 3PY 0.04462 -0.05835 -0.12633 -0.01827 0.16785 39 3PZ -0.05108 -0.30545 -0.02908 0.00777 0.42121 40 4XX 0.03307 -0.04538 -0.01666 -0.08364 -0.04494 41 4YY -0.01837 -0.00807 -0.03168 -0.01230 0.11743 42 4ZZ -0.05501 -0.02197 -0.01538 -0.05583 0.01374 43 4XY -0.01166 -0.01524 -0.01364 0.00127 0.03716 44 4XZ -0.01486 0.09492 0.03028 0.02399 -0.01640 45 4YZ 0.01765 0.02224 0.04143 -0.01348 -0.08215 46 4 H 1S -0.11078 -0.20598 -0.25918 0.09193 0.65372 47 2S -0.02077 -0.02359 0.14935 -0.18325 -0.64736 48 5 C 1S 0.00289 0.01249 -0.03455 0.02381 0.01148 49 2S 0.04179 -0.11952 0.04778 -0.16584 -0.11581 50 2PX -0.14787 -0.01259 0.23239 0.03441 -0.28933 51 2PY -0.03962 0.23843 -0.21360 0.33592 -0.04941 52 2PZ -0.04458 -0.30515 0.26814 0.35706 0.00902 53 3S -0.27258 0.31096 -0.01621 1.23965 0.70540 54 3PX 0.48239 -0.42340 -1.01432 -0.13144 0.75380 55 3PY 0.20472 -0.72697 0.51904 -1.51169 -0.23710 56 3PZ 0.03816 0.95700 -0.90383 -1.04383 -0.01356 57 4XX -0.02614 0.01985 0.03163 0.03914 -0.03425 58 4YY 0.00317 -0.00606 -0.04400 0.02632 0.01688 59 4ZZ 0.02728 -0.01159 -0.01108 -0.04543 0.01715 60 4XY 0.01000 -0.02780 -0.01083 -0.04766 -0.04079 61 4XZ 0.00796 0.01336 -0.02211 -0.00902 -0.01227 62 4YZ 0.00249 0.04406 -0.01770 -0.04340 -0.00201 63 6 H 1S -0.03223 0.06000 -0.06919 0.11991 0.14180 64 2S 0.09907 -0.42286 -0.16906 0.32219 0.19454 65 7 H 1S -0.00936 -0.01770 -0.30455 0.08865 -0.13082 66 2S -0.19501 0.38653 0.17135 0.65606 -0.10130 67 8 H 1S 0.15752 0.03793 -0.19128 0.02751 0.08845 68 2S 0.20551 0.27460 -0.67089 -0.48769 0.12537 69 9 C 1S 0.00252 0.00846 0.02287 -0.02555 0.03124 70 2S 0.05099 -0.12695 -0.17959 -0.00115 -0.03149 71 2PX -0.13261 -0.13599 0.00460 0.20848 0.03975 72 2PY 0.05027 -0.12839 -0.39064 0.08200 -0.26456 73 2PZ -0.12742 -0.34959 0.19341 0.32178 -0.05586 74 3S -0.35031 0.62223 1.30110 0.39132 0.06236 75 3PX 0.41335 -0.02222 0.10116 -0.88770 -0.12383 76 3PY -0.26722 0.49558 1.46641 0.06052 1.08819 77 3PZ 0.20385 1.06173 -0.53866 -1.09073 0.14730 78 4XX -0.02456 0.01256 0.04129 0.03291 0.01911 79 4YY 0.00616 0.00405 0.01860 -0.04093 0.01970 80 4ZZ 0.02239 -0.01320 -0.04085 -0.00661 -0.01141 81 4XY -0.01428 0.03634 0.04868 0.03112 0.00675 82 4XZ 0.02841 0.02850 0.00055 -0.01907 -0.00886 83 4YZ -0.00991 -0.04162 0.04090 0.02241 0.00053 84 10 H 1S 0.00665 -0.10049 0.11036 -0.30233 0.19188 85 2S -0.18512 0.22007 0.51517 0.27282 0.51477 86 11 H 1S -0.09316 -0.00622 0.06374 -0.02334 0.20450 87 2S 0.05391 -0.31775 0.24088 -0.00024 -0.02708 88 12 H 1S 0.20631 0.06532 0.01478 -0.14234 0.14803 89 2S 0.24409 0.25208 -0.30504 -0.75886 0.06847 90 13 H 1S -0.22354 -0.34949 -0.24117 0.01416 0.05128 91 2S -0.12504 0.01308 0.27269 -0.01982 -0.46394 92 14 H 1S -0.20096 -0.31844 0.07822 -0.23932 -0.12185 93 2S -0.18372 -0.31948 -0.08816 0.20310 0.29113 46 47 48 49 50 V V V V V Eigenvalues -- 0.59437 0.60573 0.62908 0.67698 0.69457 1 1 C 1S 0.00569 -0.00332 0.04603 -0.00514 0.01206 2 2S 0.16281 -0.04831 0.36241 -0.20631 -0.04131 3 2PX -0.04885 -0.02040 -0.15474 -0.16702 -0.04752 4 2PY 0.34995 -1.00527 -0.00117 -0.21619 0.00658 5 2PZ 0.00562 0.01116 -0.18939 -0.13836 -0.07946 6 3S -0.47875 0.14703 -1.12593 0.56452 -0.00158 7 3PX 0.16447 0.02082 0.52650 0.36447 0.20857 8 3PY -1.21982 2.85491 0.16484 0.07375 -0.31314 9 3PZ 0.09867 0.04695 0.53543 0.19162 0.07094 10 4XX -0.00287 0.01828 -0.04857 -0.04588 -0.01191 11 4YY 0.02463 -0.01711 0.06386 0.00391 0.01257 12 4ZZ -0.00991 -0.02154 0.07992 0.02875 0.01225 13 4XY -0.05621 0.08293 0.02317 0.00032 0.03127 14 4XZ 0.02364 -0.00758 0.08295 0.02036 0.01869 15 4YZ -0.03744 0.01143 -0.03564 0.07403 0.10775 16 2 C 1S 0.00419 -0.00035 0.00502 0.00314 -0.00536 17 2S 0.26143 0.02335 0.71907 -0.22890 -0.04638 18 2PX -0.12740 0.03192 -0.32749 -0.09140 0.01511 19 2PY -0.35859 0.07957 0.12650 -0.21086 -0.02258 20 2PZ -0.05147 0.02439 -0.08914 0.12115 -0.10791 21 3S -0.50478 -0.11816 -1.15184 0.35609 0.28328 22 3PX 0.41441 -0.23323 1.31377 0.46273 0.11373 23 3PY 2.34223 -0.92399 -0.63891 1.08734 0.37310 24 3PZ 0.35451 -0.08282 0.37509 -0.29104 0.25123 25 4XX 0.03764 -0.01325 0.12366 0.00327 0.00668 26 4YY -0.00326 0.00677 0.01567 -0.00391 -0.01302 27 4ZZ -0.00733 0.00861 -0.01587 -0.02929 0.00381 28 4XY 0.06279 -0.02845 -0.01600 0.01364 0.02190 29 4XZ 0.01281 0.00458 -0.04960 -0.01846 -0.00734 30 4YZ 0.01510 -0.01265 -0.00191 0.00760 -0.02271 31 3 O 1S 0.00150 -0.00473 0.00140 0.01264 0.00266 32 2S 0.03288 0.13575 0.32479 -0.35773 -0.02961 33 2PX 0.03288 -0.01163 0.05653 0.11484 -0.04327 34 2PY -0.20175 -0.05731 0.24674 0.01151 0.21917 35 2PZ -0.06700 -0.13140 0.10414 0.29314 0.09751 36 3S 0.09323 -0.17311 -0.53304 0.44036 0.03596 37 3PX -0.15000 0.00225 0.02654 -0.00973 0.01393 38 3PY 0.06994 -0.12327 -0.17470 -0.10905 -0.24074 39 3PZ 0.21105 0.16715 -0.11075 -0.48315 -0.12763 40 4XX -0.00714 0.06060 0.11320 -0.12484 -0.01891 41 4YY 0.05487 0.01189 -0.01018 -0.04638 -0.02067 42 4ZZ 0.01430 0.04140 0.17681 -0.10143 0.00069 43 4XY 0.01697 0.04093 -0.01554 -0.03440 -0.01985 44 4XZ -0.02571 0.01021 -0.07362 0.01493 -0.02890 45 4YZ 0.00009 0.01621 0.05534 -0.05655 -0.06377 46 4 H 1S 0.27511 -0.14885 -0.48458 0.23419 0.06675 47 2S -0.15319 0.14556 0.74528 -0.52255 0.02748 48 5 C 1S 0.01591 0.00634 0.03534 -0.00948 -0.00012 49 2S 0.12106 -0.02901 0.12478 -0.14905 -0.01207 50 2PX 0.45009 0.32832 -0.05582 -0.09836 0.29873 51 2PY 0.33649 0.09214 0.03351 0.01457 0.19780 52 2PZ 0.09729 0.09657 0.03553 0.40990 -0.28253 53 3S -1.38140 0.48139 0.27006 -0.19132 -0.21604 54 3PX -1.49998 -0.67254 0.36542 -0.33168 -0.46730 55 3PY -0.68751 -0.41774 -0.72261 0.09836 -0.22044 56 3PZ -0.44989 -0.31722 0.07411 -0.54863 0.40518 57 4XX 0.06592 0.06902 -0.01143 0.00018 -0.02339 58 4YY -0.05091 -0.00981 0.04529 -0.05407 -0.09917 59 4ZZ -0.00457 -0.04434 0.03329 0.00161 0.11321 60 4XY 0.02928 -0.01294 -0.01944 0.01146 -0.10172 61 4XZ -0.00288 0.00708 0.04142 0.12489 -0.08960 62 4YZ -0.00520 -0.01038 -0.02650 -0.00070 -0.00145 63 6 H 1S 0.16613 0.03816 0.06724 -0.47517 0.54876 64 2S -0.25589 -0.13560 0.33044 0.58958 -1.02157 65 7 H 1S 0.14069 0.05471 0.13717 -0.01318 -0.57164 66 2S 1.02067 0.29821 0.14595 0.12455 1.04039 67 8 H 1S 0.12488 -0.05226 0.38461 0.35094 0.04786 68 2S -0.46558 -0.36982 -0.00730 -0.85191 0.05968 69 9 C 1S 0.00598 -0.00475 0.03781 -0.01723 0.00338 70 2S -0.10074 0.01618 0.06677 0.00901 0.04659 71 2PX -0.47161 -0.29929 -0.06663 -0.11255 -0.17430 72 2PY 0.34645 0.12996 -0.08418 0.07270 0.13501 73 2PZ 0.00551 -0.14771 0.09033 0.24275 0.02685 74 3S 1.47626 -0.51372 -0.22099 0.65721 0.06708 75 3PX 1.79007 0.64195 0.14961 0.41351 0.27301 76 3PY -0.45038 -0.57955 0.66775 0.03193 -0.10627 77 3PZ 0.10898 0.31530 -0.14934 0.06116 -0.16864 78 4XX -0.07241 -0.06495 0.00757 -0.01913 0.01156 79 4YY 0.06490 0.00959 0.00065 0.05417 0.09751 80 4ZZ 0.02172 0.04067 0.03514 -0.03598 -0.08863 81 4XY 0.05400 -0.00144 0.00669 -0.00691 -0.07809 82 4XZ 0.01131 -0.02812 0.02667 0.11440 -0.01914 83 4YZ 0.00409 -0.01939 0.02202 -0.01348 0.03363 84 10 H 1S -0.07858 -0.06647 0.13665 0.04155 0.45610 85 2S -0.88965 -0.32075 0.34117 -0.30929 -0.71768 86 11 H 1S -0.00489 0.08410 0.16111 -0.56543 -0.18998 87 2S 0.45054 -0.02959 0.26263 0.64486 0.42378 88 12 H 1S 0.04551 -0.03479 0.36557 0.21513 -0.26459 89 2S 0.45748 0.47617 -0.14162 -0.17319 0.32894 90 13 H 1S -0.21281 0.14978 0.32067 0.26400 0.40859 91 2S 0.84686 -1.66173 -0.42173 -0.57925 -0.42278 92 14 H 1S 0.28856 -0.21760 0.33234 -0.11520 -0.17703 93 2S -0.88475 1.72296 -0.19748 -0.06843 0.04265 51 52 53 54 55 V V V V V Eigenvalues -- 0.70906 0.71469 0.74054 0.74675 0.75126 1 1 C 1S 0.01521 -0.01130 0.01024 0.01473 -0.01104 2 2S -0.77300 0.28071 0.76300 0.30845 0.05033 3 2PX -0.16917 0.11640 0.21644 -0.26295 0.04492 4 2PY -0.12307 -0.05834 -0.17609 -0.04299 -0.00960 5 2PZ -0.30285 0.13780 0.19147 -0.06768 0.04810 6 3S 1.13663 -0.38742 -1.42679 -0.49258 0.50633 7 3PX 0.65713 -0.43688 -0.63607 0.79906 -0.59213 8 3PY 0.13154 0.61741 -0.37985 -0.03609 0.08259 9 3PZ 0.43216 -0.21216 -0.39338 0.18179 -0.35263 10 4XX -0.10300 0.04035 0.06183 -0.00531 0.04476 11 4YY 0.06613 -0.03719 -0.05400 0.03736 -0.03705 12 4ZZ -0.04830 0.01944 0.10309 0.03815 0.01543 13 4XY -0.02959 -0.00412 -0.07129 -0.01159 -0.00242 14 4XZ 0.00310 -0.00882 0.04352 0.03847 -0.02590 15 4YZ 0.01009 -0.05938 0.12708 0.02477 -0.01074 16 2 C 1S -0.01188 0.00521 0.00887 0.00195 -0.01969 17 2S -0.15974 0.14788 0.40079 -0.33153 -0.19585 18 2PX -0.14420 0.05278 0.12676 0.02866 0.20241 19 2PY -0.10124 0.19636 -0.37760 -0.05277 0.00290 20 2PZ -0.15724 0.10906 -0.08756 -0.04488 0.06032 21 3S 0.28485 -0.34627 -0.43662 0.96847 0.33503 22 3PX 0.92723 -0.40213 -0.53338 -0.01764 -1.27953 23 3PY 0.45145 -1.22305 2.26728 0.37732 -0.07746 24 3PZ 0.43780 -0.31774 0.22292 0.20406 -0.39073 25 4XX -0.01285 0.01474 0.08460 -0.03542 -0.04459 26 4YY -0.01549 0.01952 -0.00115 -0.01043 -0.05328 27 4ZZ 0.00456 -0.01076 -0.01758 -0.00470 0.05184 28 4XY 0.02198 0.00948 0.02463 0.00165 0.00248 29 4XZ -0.01789 -0.00442 -0.00893 0.00852 -0.01482 30 4YZ -0.03580 -0.10061 0.02726 -0.01052 -0.00160 31 3 O 1S 0.00086 0.00095 -0.00223 0.00195 -0.00331 32 2S -0.22762 0.02044 -0.18206 0.12402 -0.17829 33 2PX -0.09739 -0.04346 -0.19311 0.37840 -0.07074 34 2PY -0.02538 -0.09723 0.27625 -0.02702 -0.06057 35 2PZ 0.17480 -0.06603 0.13735 0.12454 0.05569 36 3S 0.29943 -0.01054 0.58277 -0.15071 0.38554 37 3PX 0.13870 0.10418 0.11779 -0.57448 0.05809 38 3PY -0.04229 0.19133 -0.53954 -0.03196 0.11770 39 3PZ -0.34393 0.11345 -0.03424 -0.11093 -0.08886 40 4XX -0.07730 0.02368 -0.08666 -0.01387 -0.01799 41 4YY -0.03150 0.00457 -0.06515 0.03391 -0.06608 42 4ZZ -0.09800 0.01279 -0.00912 0.07738 -0.05640 43 4XY -0.00531 0.05347 -0.08474 -0.00889 0.00064 44 4XZ -0.02186 0.01292 -0.07487 0.00629 0.01787 45 4YZ -0.00900 0.04466 -0.08089 -0.02467 0.00237 46 4 H 1S 0.14884 -0.02967 0.18785 0.03602 0.01616 47 2S -0.31974 -0.02347 -0.03582 0.11191 -0.15841 48 5 C 1S 0.01188 0.00429 0.02233 -0.02010 0.03088 49 2S -0.40482 0.06040 0.14307 0.13371 -0.82694 50 2PX -0.10988 0.06507 -0.16871 0.17299 0.40164 51 2PY -0.21938 -0.07406 0.03280 0.32604 -0.12082 52 2PZ -0.32116 -0.27091 -0.03963 -0.26034 0.14328 53 3S 0.74517 0.46146 -1.66048 -0.67031 1.37912 54 3PX -0.22160 0.26782 -0.17767 -0.43906 -0.38983 55 3PY 0.08641 -0.03749 0.41700 -0.25259 0.62047 56 3PZ 0.26841 0.68407 -0.33726 0.53186 -0.14757 57 4XX 0.06233 0.00593 0.04121 -0.02026 -0.07784 58 4YY -0.00911 0.04019 -0.00979 -0.03065 -0.10240 59 4ZZ -0.10904 -0.02123 -0.02022 0.04809 0.08013 60 4XY 0.06669 -0.01975 0.07901 -0.03630 0.02255 61 4XZ -0.10494 -0.08095 -0.04502 -0.04601 0.01018 62 4YZ 0.00758 0.04075 -0.02721 -0.00201 0.01543 63 6 H 1S 0.36654 0.29265 0.15688 0.02243 0.42266 64 2S -0.74256 -0.58472 0.12598 -0.54985 -0.78133 65 7 H 1S 0.47779 0.04217 0.31051 -0.45871 0.05324 66 2S -0.53952 -0.20681 -0.22482 0.82973 -0.35781 67 8 H 1S -0.41828 -0.24206 -0.15196 -0.17564 0.59135 68 2S 0.50544 0.77283 0.21012 0.39842 -1.05895 69 9 C 1S -0.00130 0.00072 0.00840 -0.01927 0.02674 70 2S -0.12295 0.18860 0.43732 0.05673 -0.61954 71 2PX 0.07314 -0.14214 0.20037 0.29239 0.36792 72 2PY 0.05445 -0.12699 -0.01302 -0.29612 -0.04013 73 2PZ 0.00428 0.64081 -0.03362 -0.07639 0.08092 74 3S 0.74510 -1.10473 0.14229 -0.03059 0.70614 75 3PX -0.03261 -0.06977 0.59876 -0.28398 -0.51539 76 3PY 0.27243 -0.04403 0.21698 0.24749 -0.38448 77 3PZ -0.06188 -1.14893 0.16833 0.28201 -0.08865 78 4XX -0.00840 0.00095 -0.04085 -0.05121 -0.06261 79 4YY -0.02099 -0.00118 0.07173 -0.07498 -0.07445 80 4ZZ 0.01760 0.01358 0.06699 0.12275 0.05954 81 4XY 0.03123 -0.04468 0.07115 0.08814 -0.03190 82 4XZ 0.02540 0.17108 -0.00149 0.03225 0.01029 83 4YZ 0.01331 0.01775 -0.00062 -0.02598 -0.03125 84 10 H 1S -0.07711 0.04115 -0.18289 -0.71251 0.03320 85 2S 0.21358 0.02692 0.19051 1.02903 -0.13945 86 11 H 1S 0.03415 -0.63632 0.14906 0.00948 0.33413 87 2S -0.04934 1.45387 0.11974 -0.38340 -0.64262 88 12 H 1S 0.13743 0.48372 0.13524 0.25483 0.44404 89 2S -0.31238 -1.09565 0.27155 -0.33588 -0.77290 90 13 H 1S 0.34757 -0.31467 0.00913 0.15602 -0.12383 91 2S -0.92554 0.28704 0.79903 -0.33147 0.33032 92 14 H 1S 0.39552 -0.06375 -0.45562 0.08741 -0.09297 93 2S -0.85462 0.63749 0.85208 -0.21409 0.30971 56 57 58 59 60 V V V V V Eigenvalues -- 0.79249 0.79920 0.83114 0.92763 1.02802 1 1 C 1S -0.00866 -0.00267 -0.01310 -0.00310 -0.04036 2 2S -0.30089 -0.56998 -0.21370 0.05521 -0.83133 3 2PX -0.01381 -0.09398 -0.07231 -0.06457 0.00690 4 2PY 0.00962 0.01667 0.10392 -0.11384 -0.02235 5 2PZ -0.04115 -0.15986 0.03627 0.02917 -0.07313 6 3S 0.85886 1.93034 0.47835 0.24557 2.99876 7 3PX -0.25224 -0.49341 -0.01636 0.04658 -0.65401 8 3PY -0.16630 0.04626 -1.01340 1.52398 0.35591 9 3PZ 0.11151 0.42969 0.26942 0.27189 -0.61779 10 4XX -0.00100 -0.01952 -0.00050 -0.03363 0.09757 11 4YY 0.00000 0.01536 0.02918 0.01345 -0.07014 12 4ZZ -0.05619 -0.08807 -0.11092 -0.00516 -0.08261 13 4XY 0.00792 -0.02262 -0.02281 -0.12983 -0.07816 14 4XZ -0.00168 0.03551 0.00852 0.11810 -0.24881 15 4YZ 0.06897 -0.01247 0.12890 -0.07433 0.05504 16 2 C 1S -0.00275 0.00138 0.01167 0.03263 -0.01002 17 2S 0.01348 0.17844 0.03452 0.35391 0.24391 18 2PX 0.04721 0.17783 -0.04799 0.03506 0.19211 19 2PY -0.08768 -0.02463 -0.18729 0.15992 -0.00047 20 2PZ 0.07296 0.15255 0.12267 0.06425 -0.05607 21 3S -0.20233 -0.35095 -0.67671 -1.49565 0.09525 22 3PX -0.36194 -1.12428 0.02312 -0.36768 -1.96991 23 3PY 0.56432 0.10734 1.61005 -0.93480 0.14805 24 3PZ -0.31844 -0.80685 -0.23010 -0.07282 -0.38128 25 4XX -0.01132 0.01931 -0.01023 0.09695 -0.22548 26 4YY 0.00164 0.02053 -0.00153 -0.00051 0.08216 27 4ZZ 0.00793 -0.00166 -0.00989 -0.08875 0.13408 28 4XY -0.03317 0.01019 0.03057 -0.06314 -0.00944 29 4XZ 0.00105 -0.01517 0.03251 -0.00697 0.16995 30 4YZ -0.00296 0.02109 0.01725 0.15991 0.08127 31 3 O 1S 0.00112 -0.00753 0.00472 -0.00392 0.00365 32 2S 0.02401 -0.09082 0.51099 -0.20061 0.16409 33 2PX -0.14963 -0.53804 0.24942 0.14333 0.25535 34 2PY 0.12667 0.05754 0.26495 0.50949 0.13558 35 2PZ -0.17239 -0.26234 -0.52592 -0.10792 0.07565 36 3S -0.08534 0.33083 -1.12145 0.51974 -0.59785 37 3PX 0.19160 0.72580 -0.44852 -0.43741 -0.72674 38 3PY -0.21123 -0.11163 -0.47470 -1.11095 -0.35603 39 3PZ 0.28658 0.49023 0.95409 0.45629 -0.23469 40 4XX 0.03727 0.03473 0.14433 -0.12780 -0.03153 41 4YY 0.01888 -0.01673 0.16981 0.05533 0.07247 42 4ZZ -0.03028 -0.09890 0.09530 -0.10311 0.04119 43 4XY -0.00799 0.01017 -0.08612 0.13641 0.02012 44 4XZ 0.00084 -0.04835 0.04715 -0.08027 0.26407 45 4YZ -0.03811 0.01784 -0.06258 0.07754 -0.05553 46 4 H 1S 0.02738 0.07426 -0.20393 0.34964 0.12437 47 2S 0.09638 -0.08456 1.11705 0.21254 0.23350 48 5 C 1S -0.01942 0.01050 -0.00721 -0.01110 0.06355 49 2S 0.61967 0.20033 -0.74701 -0.10452 0.93611 50 2PX -0.11160 0.08602 -0.04157 0.02629 0.13014 51 2PY 0.36630 0.13504 -0.10784 -0.10702 -0.04028 52 2PZ -0.01050 0.22221 -0.13949 0.08601 0.06034 53 3S -1.89845 -0.85659 1.07875 1.07287 -2.80744 54 3PX 0.00648 0.12172 -0.37346 0.53454 -0.13116 55 3PY -0.49733 0.13812 0.52617 0.02994 0.50040 56 3PZ 0.04811 -0.30268 0.42812 -0.35461 -0.20368 57 4XX 0.02260 -0.05307 0.00264 -0.06597 0.04111 58 4YY 0.05523 -0.00947 -0.06350 0.04937 0.04277 59 4ZZ -0.01438 0.09404 -0.05887 0.00482 0.04793 60 4XY -0.00808 -0.02678 0.05318 0.01137 -0.00987 61 4XZ -0.00057 0.01787 0.03082 -0.03005 0.02177 62 4YZ 0.00470 0.01236 0.02561 -0.11591 0.02148 63 6 H 1S -0.32618 0.06240 -0.03300 0.09849 0.25668 64 2S 0.61408 0.28560 -0.63158 0.18103 0.36488 65 7 H 1S -0.24658 -0.26335 0.24617 -0.10592 0.23766 66 2S 0.74033 0.42149 -0.75913 -0.37545 0.28544 67 8 H 1S -0.36676 0.23381 0.06704 -0.06344 0.23895 68 2S 0.72174 -0.34437 -0.27849 -0.15371 0.17648 69 9 C 1S 0.02688 -0.00236 -0.02099 -0.03275 0.05231 70 2S -0.85417 0.61724 -0.04597 -0.59521 0.76051 71 2PX 0.22062 0.05316 0.02997 -0.01094 0.13833 72 2PY 0.35042 -0.36282 0.03638 -0.02189 -0.03030 73 2PZ 0.22169 0.07705 0.14317 -0.23351 0.00003 74 3S 2.18412 -1.81702 1.13485 1.19314 -2.40814 75 3PX -0.08555 0.08474 0.46485 -0.09105 -0.28163 76 3PY -0.70477 0.29382 0.19778 -0.08504 -0.30772 77 3PZ -0.29979 0.01035 -0.03478 0.85211 0.16849 78 4XX -0.05200 -0.02730 -0.00640 -0.00152 0.07912 79 4YY -0.06308 0.02764 0.04201 -0.00297 0.04251 80 4ZZ 0.02015 0.07850 -0.03605 -0.09378 -0.01054 81 4XY -0.02914 0.05380 0.02915 -0.01690 0.01394 82 4XZ 0.04159 0.02284 0.02644 0.00488 0.01473 83 4YZ -0.03531 -0.03726 -0.01690 -0.07452 -0.12224 84 10 H 1S 0.27903 -0.43728 -0.13366 -0.03344 0.22251 85 2S -0.92352 0.97806 -0.17648 -0.30711 0.37226 86 11 H 1S 0.31478 -0.09460 -0.21976 -0.22143 0.12114 87 2S -0.52366 0.44702 0.31410 -0.62940 0.13198 88 12 H 1S 0.58332 0.00910 -0.01911 -0.04027 0.23823 89 2S -1.17514 0.23029 -0.04606 0.18990 0.28324 90 13 H 1S 0.15241 0.14947 0.24757 -0.41134 -0.12171 91 2S -0.30507 -0.51125 -0.00075 -0.46849 -0.29861 92 14 H 1S -0.07987 0.24753 -0.23951 0.33190 0.02799 93 2S -0.07353 -0.66072 -0.48064 0.29325 -0.11099 61 62 63 64 65 V V V V V Eigenvalues -- 1.11712 1.14026 1.20710 1.25959 1.36975 1 1 C 1S 0.06374 0.03305 0.02749 0.02503 0.04025 2 2S 1.05153 0.77630 0.30390 0.30678 0.46468 3 2PX 0.08413 -0.05007 0.05574 0.04279 0.00718 4 2PY -0.00216 -0.04917 -0.08782 0.04994 -0.00924 5 2PZ -0.13085 0.08345 -0.10267 -0.04475 -0.02625 6 3S -4.35809 -3.35701 -1.11317 -1.18438 -1.68345 7 3PX 1.10961 0.47994 0.38437 0.31267 0.21869 8 3PY 0.38499 0.01160 0.08827 0.70591 -1.11353 9 3PZ 0.67898 0.91728 0.16278 0.27786 0.39433 10 4XX 0.05914 -0.10547 0.10951 0.09564 0.16363 11 4YY 0.11682 0.16657 -0.00609 0.00225 -0.03114 12 4ZZ -0.06906 -0.06047 -0.06058 -0.07921 -0.11554 13 4XY -0.11712 0.03982 -0.07755 0.09998 0.30329 14 4XZ -0.09728 -0.03057 -0.01229 -0.00610 -0.02442 15 4YZ 0.12617 -0.06705 0.00699 -0.14175 -0.37249 16 2 C 1S -0.08425 -0.04037 -0.02239 -0.01404 0.00880 17 2S -1.22602 -0.84549 -0.15369 -0.07410 0.24458 18 2PX -0.13461 -0.17394 0.03521 0.03357 0.01239 19 2PY 0.04903 0.00150 -0.02952 0.09438 -0.11271 20 2PZ -0.03291 0.19023 -0.10878 -0.06070 -0.09154 21 3S 4.70553 3.71647 0.71438 0.66560 -0.43714 22 3PX 2.06323 0.55360 0.73753 0.22394 0.67776 23 3PY -0.62532 0.32265 1.22733 -2.35071 1.41318 24 3PZ 0.24710 -0.07780 0.29544 0.23184 0.57467 25 4XX -0.19052 -0.08516 -0.06425 -0.06668 -0.05329 26 4YY -0.10030 -0.02409 -0.04257 -0.02600 -0.04519 27 4ZZ 0.25638 0.07285 0.08524 0.05808 0.06006 28 4XY -0.07887 0.05670 0.10659 0.05724 0.03425 29 4XZ 0.10322 -0.18786 0.19482 0.16758 0.24044 30 4YZ 0.24604 -0.14310 -0.34648 -0.23120 0.13138 31 3 O 1S 0.02750 -0.03013 0.01223 -0.01038 -0.03614 32 2S 0.48694 -0.84497 0.51144 0.02699 -0.18933 33 2PX -0.20670 0.16451 -0.11769 -0.01523 -0.06092 34 2PY 0.07518 0.06846 0.11371 0.20854 -0.06610 35 2PZ 0.04736 -0.33916 0.09483 0.03679 0.01335 36 3S -1.09111 1.90969 -0.98659 0.13829 0.93326 37 3PX 0.83022 0.03107 0.18449 -0.02543 -0.03057 38 3PY -0.24500 -0.18869 -0.45898 -0.44061 0.08591 39 3PZ 0.09881 1.05512 -0.04413 0.17856 0.32441 40 4XX 0.26251 -0.10082 -0.01608 -0.17785 -0.23410 41 4YY 0.00775 -0.11729 0.20122 0.18731 0.15153 42 4ZZ 0.13270 -0.40159 0.13587 -0.06194 -0.16828 43 4XY 0.14278 -0.09452 -0.07139 0.02321 -0.11597 44 4XZ 0.00307 0.07821 -0.00620 0.01991 0.10918 45 4YZ -0.14401 0.12124 0.02417 0.16224 0.39771 46 4 H 1S 0.10782 -0.00847 0.19160 0.18489 0.01005 47 2S 0.12315 0.12339 0.24501 0.10304 0.05506 48 5 C 1S 0.00079 0.05100 0.04851 -0.08159 0.00246 49 2S -0.11296 0.82028 0.69074 -1.18415 0.09568 50 2PX -0.09361 0.04901 -0.12681 0.04937 -0.07197 51 2PY 0.02579 -0.04683 -0.13913 0.15842 -0.04407 52 2PZ 0.04794 -0.05997 0.12518 0.09901 -0.11328 53 3S 0.07257 -2.67999 -2.21144 3.92922 -0.63462 54 3PX -0.36361 -0.52034 0.01076 0.12682 -0.10178 55 3PY -0.10808 0.38550 0.56305 -0.95247 0.12567 56 3PZ -0.26605 0.24316 -0.19359 0.01045 0.09743 57 4XX 0.02615 0.06984 0.12573 -0.11512 0.03136 58 4YY -0.08514 -0.03250 -0.02242 0.02495 -0.07043 59 4ZZ 0.05393 0.04570 -0.02235 -0.01669 0.04370 60 4XY 0.02205 0.01710 -0.07224 -0.03127 0.02347 61 4XZ 0.00660 -0.03089 0.03903 -0.00589 0.01618 62 4YZ -0.04839 0.03690 0.38854 0.30769 -0.20223 63 6 H 1S -0.02973 0.12427 0.10548 -0.38200 0.04180 64 2S 0.03215 0.04720 0.43529 -0.40518 -0.07853 65 7 H 1S 0.10003 0.25097 0.17287 -0.25105 0.04177 66 2S 0.09597 0.41721 -0.02515 -0.14173 0.05213 67 8 H 1S -0.07988 0.20767 0.24607 -0.24072 -0.04666 68 2S -0.22616 0.38096 0.18988 -0.51711 0.20330 69 9 C 1S 0.01428 0.02139 -0.06793 0.07941 -0.03258 70 2S 0.15152 0.32205 -1.09046 1.13780 -0.42027 71 2PX -0.15976 0.07363 -0.00472 -0.05096 0.04666 72 2PY -0.00977 -0.01226 -0.15916 0.17278 -0.01906 73 2PZ 0.04347 -0.12558 -0.05973 -0.05977 0.12011 74 3S -1.10676 -1.16085 3.20536 -3.83292 2.08301 75 3PX -0.45687 -0.48492 0.07704 -0.34633 0.28818 76 3PY -0.03555 -0.09452 0.71560 -0.86558 0.57825 77 3PZ 0.11434 0.30982 0.08636 -0.16117 -0.16637 78 4XX 0.10344 0.02465 -0.16740 0.07196 -0.05885 79 4YY -0.07184 -0.05659 -0.01415 -0.02405 0.12977 80 4ZZ -0.01468 0.06486 0.07118 0.05903 -0.10516 81 4XY -0.00994 -0.04520 -0.00977 -0.01496 0.06057 82 4XZ -0.00742 -0.03209 0.02244 0.03432 -0.04151 83 4YZ -0.25129 0.15776 0.13144 0.10116 -0.36900 84 10 H 1S 0.13703 0.15837 -0.20843 0.29117 -0.09847 85 2S 0.26580 0.29154 -0.12823 0.15593 -0.11387 86 11 H 1S -0.11393 0.05767 -0.21914 0.34657 -0.13790 87 2S 0.03325 -0.20088 -0.46932 0.37606 -0.03292 88 12 H 1S 0.07902 0.05094 -0.30792 0.24272 -0.04914 89 2S 0.07715 0.21772 -0.40183 0.45059 -0.28168 90 13 H 1S 0.09021 0.20940 0.07150 -0.03418 0.43872 91 2S 0.19276 0.19371 -0.03867 -0.14849 0.42241 92 14 H 1S 0.35386 0.13579 0.08671 0.20463 -0.13969 93 2S 0.42880 0.29386 0.10987 0.27669 -0.23577 66 67 68 69 70 V V V V V Eigenvalues -- 1.43602 1.49623 1.57178 1.64044 1.69265 1 1 C 1S -0.06506 0.00993 0.00458 0.00840 -0.01497 2 2S -0.80225 0.05021 0.12023 0.12952 0.19353 3 2PX 0.27579 0.05347 -0.19329 -0.00097 0.06744 4 2PY -0.00237 -0.13678 -0.00408 0.13914 -0.01821 5 2PZ 0.00208 0.01353 0.07684 -0.00275 -0.15271 6 3S 1.83937 -0.53603 0.30947 -0.36349 0.15990 7 3PX -0.07269 0.12435 0.05463 0.04603 -0.18054 8 3PY -0.21853 0.22147 -0.04455 0.10034 0.09535 9 3PZ -0.64179 0.12733 -0.21036 0.15429 0.21779 10 4XX -0.10404 0.03569 -0.40792 0.06615 0.16449 11 4YY 0.02891 0.01806 0.01853 -0.01715 0.24025 12 4ZZ 0.02882 -0.06049 0.39499 -0.05303 -0.41850 13 4XY 0.12078 -0.21532 0.04848 0.45970 -0.06431 14 4XZ 0.29894 0.05816 0.02618 0.02888 0.23860 15 4YZ -0.11196 0.05476 -0.07925 0.16262 0.01543 16 2 C 1S -0.06644 0.00175 -0.06295 0.00263 -0.02724 17 2S -1.21117 0.01181 -0.49786 0.01009 -0.71832 18 2PX -0.20599 -0.06036 0.33736 0.01292 0.12402 19 2PY -0.01926 -0.07894 -0.05735 -0.28860 0.04642 20 2PZ 0.06957 -0.03718 0.09592 -0.01212 -0.02762 21 3S 3.62860 -0.04499 2.13957 0.03083 1.92679 22 3PX -0.32207 0.47707 -1.56662 0.04369 -0.95155 23 3PY 0.34549 0.63676 0.36576 1.25724 -0.36227 24 3PZ -0.49444 0.28393 -0.45760 0.08880 -0.54498 25 4XX 0.13994 0.01850 -0.30559 -0.06668 0.06821 26 4YY -0.09729 -0.03894 0.40953 0.10033 0.34975 27 4ZZ -0.01583 0.00339 -0.17567 -0.04803 -0.48233 28 4XY -0.01769 -0.20355 0.03376 -0.53519 0.07652 29 4XZ -0.06825 0.08756 -0.07285 0.02370 0.19822 30 4YZ 0.02032 -0.05339 0.01232 -0.22145 0.03493 31 3 O 1S 0.05858 -0.01511 0.01266 -0.01259 -0.03232 32 2S 0.59342 -0.07476 0.15684 -0.10905 0.20680 33 2PX 0.14438 -0.01002 -0.12983 -0.00531 -0.04833 34 2PY 0.01375 -0.09409 0.01755 0.06539 -0.01531 35 2PZ 0.03230 0.01218 -0.13270 0.00992 0.18667 36 3S -2.26357 0.31979 -0.38379 0.41590 -0.03096 37 3PX 0.14040 0.04018 0.21144 -0.02243 0.19879 38 3PY -0.14664 0.13814 -0.12184 -0.19908 0.10078 39 3PZ -0.62173 0.05517 0.09190 0.10677 -0.11778 40 4XX 0.03833 -0.14620 -0.37963 -0.04547 0.11550 41 4YY 0.32263 0.10397 0.11171 0.01724 0.10374 42 4ZZ 0.14290 -0.06224 0.32510 -0.06865 -0.32149 43 4XY -0.00093 -0.47341 -0.03920 -0.03708 -0.01350 44 4XZ -0.50149 -0.02817 -0.00189 0.01654 0.10482 45 4YZ 0.07398 -0.00516 0.04717 -0.17798 -0.03676 46 4 H 1S 0.06236 -0.06641 0.08408 -0.05999 -0.11286 47 2S 0.08562 -0.02987 0.04576 0.00171 0.02414 48 5 C 1S 0.05222 0.01307 0.03769 0.03509 0.02539 49 2S 0.63847 0.14427 -0.01850 -0.10323 0.06793 50 2PX 0.04578 0.11280 -0.13681 -0.10346 -0.02128 51 2PY 0.02696 0.08718 0.16007 0.19226 0.12561 52 2PZ 0.03116 -0.00338 -0.02697 -0.00749 -0.02993 53 3S -2.58444 -0.54114 -1.41106 -0.83880 -0.86336 54 3PX -0.49724 -0.47460 0.03914 -0.07895 0.09333 55 3PY 0.68536 -0.14540 0.56845 0.09457 0.30683 56 3PZ -0.13618 -0.09343 0.01199 -0.03215 0.17409 57 4XX -0.00167 -0.57901 0.18101 0.09669 0.07366 58 4YY 0.00299 0.35828 -0.07127 0.15663 0.10118 59 4ZZ 0.03779 0.19324 -0.08469 -0.26336 -0.20036 60 4XY 0.05953 0.11988 -0.21392 -0.25792 -0.07783 61 4XZ 0.02058 -0.08264 0.05457 -0.00991 0.06618 62 4YZ 0.09897 0.04606 0.00659 -0.13914 -0.27612 63 6 H 1S 0.17987 0.09257 0.11046 0.15653 0.17821 64 2S 0.18966 -0.09066 0.02285 -0.00383 -0.03474 65 7 H 1S 0.16464 0.03515 0.18769 0.15006 0.03377 66 2S 0.20625 0.28183 -0.07698 -0.03670 0.01056 67 8 H 1S 0.15684 0.06834 0.08640 0.21292 0.15853 68 2S 0.07418 -0.06882 0.05866 -0.01474 0.08654 69 9 C 1S 0.04467 -0.02413 0.03038 -0.03408 0.03785 70 2S 0.57991 -0.18978 -0.08954 0.07366 0.07990 71 2PX 0.09187 -0.07702 -0.15977 0.11262 -0.08615 72 2PY -0.04602 0.12199 -0.11938 0.16373 -0.17884 73 2PZ 0.07789 0.04032 -0.02423 -0.00042 -0.03813 74 3S -2.10479 1.02970 -0.95734 0.86320 -1.46554 75 3PX -0.53977 0.41945 0.15184 0.13866 -0.10531 76 3PY -0.43980 0.05886 -0.52247 0.10414 -0.39236 77 3PZ -0.22266 -0.07890 0.01943 0.07209 0.08079 78 4XX -0.07241 0.48195 0.35180 -0.13581 0.07172 79 4YY 0.09586 -0.30708 -0.17208 -0.06161 0.06048 80 4ZZ 0.01033 -0.15504 -0.15371 0.19865 -0.15850 81 4XY -0.06269 -0.00388 0.17126 -0.22545 0.15053 82 4XZ -0.01925 0.01886 0.04613 0.01308 0.07578 83 4YZ -0.20604 -0.06691 -0.05071 -0.13882 0.29836 84 10 H 1S 0.13058 -0.07621 0.15351 -0.13619 0.10958 85 2S 0.24327 -0.22301 -0.14802 0.03663 0.06591 86 11 H 1S 0.14610 -0.10904 0.08256 -0.12988 0.21702 87 2S 0.19998 0.08803 0.01190 -0.03328 -0.02158 88 12 H 1S 0.15514 -0.11527 0.06525 -0.19381 0.18679 89 2S -0.02426 -0.00950 0.08077 0.04441 0.08339 90 13 H 1S -0.24518 0.05718 0.02480 -0.34873 -0.14295 91 2S -0.04469 -0.14221 0.04297 0.09095 0.01621 92 14 H 1S -0.31822 -0.00973 -0.02893 0.38062 -0.17938 93 2S -0.20354 0.17176 0.03395 -0.04907 0.10021 71 72 73 74 75 V V V V V Eigenvalues -- 1.72818 1.77180 1.80155 1.87434 1.91476 1 1 C 1S 0.04463 -0.01203 0.01950 -0.00352 0.02372 2 2S 0.18860 -0.08385 0.21249 0.09739 -0.17182 3 2PX 0.12532 -0.01467 0.05566 -0.05130 0.12899 4 2PY 0.02251 0.00775 0.00393 -0.03550 0.02688 5 2PZ 0.26262 -0.04456 0.04940 -0.03094 0.13697 6 3S -1.98269 0.55420 -1.66318 0.15439 -0.90511 7 3PX 0.22479 -0.21316 0.70037 0.00816 0.04224 8 3PY -0.14399 -1.82473 -0.15163 0.14257 -0.06881 9 3PZ 0.20542 -0.19142 0.48098 0.00351 0.08739 10 4XX -0.04726 0.06911 -0.35006 -0.01252 0.06969 11 4YY -0.12032 -0.05172 0.49884 0.09399 -0.27167 12 4ZZ 0.08453 -0.01091 -0.09428 -0.08721 0.21917 13 4XY -0.13833 -0.00300 0.00125 0.31440 -0.05986 14 4XZ 0.30457 -0.05269 0.01939 -0.05696 0.23129 15 4YZ 0.21777 -0.01112 0.12205 -0.37733 0.16874 16 2 C 1S -0.00443 0.00658 0.00183 0.02754 -0.05523 17 2S -0.20934 -0.06129 0.14878 0.25783 -0.52433 18 2PX -0.11722 -0.01941 0.09080 0.05981 -0.16982 19 2PY 0.04290 -0.47440 0.00169 -0.03602 0.04544 20 2PZ -0.03095 -0.01314 0.01852 0.00567 -0.03794 21 3S 0.63857 -0.08788 -0.25764 -0.95552 1.88603 22 3PX 0.35010 -0.02703 1.75825 -0.20892 0.75806 23 3PY -0.36033 4.18990 -0.17623 0.73687 -0.53731 24 3PZ 1.15832 -0.04662 0.68622 0.31719 -0.37217 25 4XX 0.21636 -0.01395 -0.21641 0.01746 -0.08950 26 4YY -0.00486 0.05105 0.18797 0.03789 -0.09972 27 4ZZ -0.29365 -0.01509 -0.00207 -0.04687 0.13698 28 4XY -0.03022 -0.21642 0.02875 -0.10737 -0.12064 29 4XZ 0.30028 -0.04553 0.03726 -0.06659 0.35924 30 4YZ 0.04856 0.10260 0.04319 0.46386 0.29715 31 3 O 1S -0.05645 0.00898 -0.02107 -0.00365 -0.00242 32 2S -0.85435 0.17750 -0.13979 -0.03703 -0.21721 33 2PX 0.05470 0.00270 -0.00190 0.02129 -0.04872 34 2PY -0.10925 -0.02619 -0.04124 0.05785 -0.06647 35 2PZ -0.13511 0.01560 0.04129 0.05285 -0.13389 36 3S 2.28203 -0.46271 0.52709 0.26373 0.16274 37 3PX -0.17565 -0.07832 0.06791 -0.20902 0.44257 38 3PY 0.57010 -0.11166 0.25389 -0.25427 0.35340 39 3PZ 0.49950 -0.11720 0.03555 0.01856 0.11586 40 4XX -0.17392 0.18918 -0.13455 0.17899 -0.45110 41 4YY -0.25069 -0.10607 0.05024 -0.12355 0.23384 42 4ZZ -0.14420 0.00802 -0.04164 -0.06235 0.12987 43 4XY 0.18371 0.63924 0.11731 -0.18609 0.03650 44 4XZ 0.19423 -0.01413 0.03139 -0.00541 0.06023 45 4YZ -0.03452 0.43012 -0.00595 -0.34851 0.05644 46 4 H 1S -0.42744 0.09806 -0.25920 0.10172 -0.34572 47 2S -0.18317 0.07082 -0.01668 -0.02748 -0.06761 48 5 C 1S 0.00184 0.05253 -0.01209 0.00344 0.01004 49 2S 0.04974 0.23159 -0.12456 0.01760 0.11593 50 2PX 0.03507 -0.13523 -0.04075 -0.00895 0.01965 51 2PY 0.01181 0.17950 -0.05192 0.00679 0.01003 52 2PZ 0.01950 -0.00565 -0.02113 -0.04320 -0.06023 53 3S 0.12197 -3.12206 0.95436 -0.27985 -0.23933 54 3PX 0.10129 -0.84967 -0.33290 -0.02425 -0.18144 55 3PY -0.13530 0.61128 -0.69544 0.03599 -0.00156 56 3PZ -0.36456 -0.32176 -0.15410 -0.57912 0.11060 57 4XX 0.09142 -0.26754 -0.58747 -0.07391 -0.02259 58 4YY 0.08114 0.14149 0.18275 0.01765 -0.05364 59 4ZZ -0.19633 0.16174 0.38363 0.05420 0.08635 60 4XY -0.07423 -0.13948 -0.18481 -0.11317 0.08333 61 4XZ 0.01958 -0.02956 -0.03566 0.36523 0.27104 62 4YZ 0.46706 0.14154 0.07185 0.48446 -0.18820 63 6 H 1S 0.11257 0.13429 -0.08059 0.30455 0.16793 64 2S 0.04025 0.12012 -0.08459 0.08268 -0.08802 65 7 H 1S -0.06661 0.32095 0.28486 0.05100 0.01657 66 2S 0.10109 0.26648 0.13055 0.00499 0.10669 67 8 H 1S 0.05043 0.09149 -0.19532 -0.30335 -0.15529 68 2S -0.05914 -0.04032 -0.12546 -0.08144 0.11777 69 9 C 1S 0.00747 -0.04609 -0.01144 -0.01907 0.01626 70 2S 0.04457 -0.18241 -0.17286 -0.18471 0.15054 71 2PX 0.01720 0.16234 -0.04366 0.02131 -0.03186 72 2PY -0.04163 0.14910 0.03423 0.01899 -0.03078 73 2PZ 0.02381 -0.00022 0.00140 0.04728 0.04662 74 3S -0.23212 2.86004 0.96031 1.02015 -0.88288 75 3PX -0.06033 0.94528 -0.27811 0.38050 -0.56792 76 3PY 0.05400 0.38855 0.72291 0.15254 -0.09040 77 3PZ -0.43801 0.39274 -0.16870 0.29713 0.34008 78 4XX 0.01866 0.25733 -0.57749 0.04900 -0.21554 79 4YY 0.18280 -0.11828 0.22361 0.03626 -0.13615 80 4ZZ -0.21646 -0.17939 0.33797 -0.09983 0.37266 81 4XY 0.02883 -0.14573 0.23499 0.04307 -0.06184 82 4XZ -0.04155 0.02266 0.05040 -0.30764 -0.22098 83 4YZ -0.38926 0.25374 -0.12841 0.20415 0.48415 84 10 H 1S -0.04254 -0.30374 0.25420 -0.11503 0.15270 85 2S 0.08780 -0.29373 0.12283 -0.10451 0.18511 86 11 H 1S 0.13562 -0.08399 -0.06252 -0.24061 -0.26539 87 2S 0.03466 -0.12549 -0.05558 -0.05618 -0.03441 88 12 H 1S 0.05235 -0.04894 -0.18050 0.24760 0.14796 89 2S -0.09803 0.07345 -0.19815 -0.01524 0.02232 90 13 H 1S 0.15305 0.30639 -0.16161 -0.07683 0.11282 91 2S 0.24404 0.56781 0.10519 -0.03735 0.09778 92 14 H 1S 0.18410 -0.32635 -0.17071 -0.02653 0.20688 93 2S 0.10861 -0.63351 0.02662 0.05000 -0.04306 76 77 78 79 80 V V V V V Eigenvalues -- 1.97397 1.99140 2.01849 2.05718 2.12060 1 1 C 1S 0.01384 0.01804 -0.01061 0.00375 0.02580 2 2S -0.11496 -0.09699 0.06397 -0.10761 0.16903 3 2PX 0.05560 0.15217 0.01725 0.07500 0.02472 4 2PY -0.03415 -0.05795 0.00102 0.00216 0.03425 5 2PZ 0.04234 0.10200 -0.04408 0.02777 0.04111 6 3S -0.91066 -0.82682 0.01545 -0.27389 -0.94733 7 3PX 0.07529 0.24978 0.06831 0.15617 0.31826 8 3PY 0.20491 -0.04712 -0.06223 -0.60608 -0.57813 9 3PZ -0.14094 0.17555 -0.13021 -0.03393 0.29377 10 4XX 0.39095 -0.28969 -0.19835 -0.15125 0.01612 11 4YY -0.69637 0.21479 0.06395 0.08480 -0.00402 12 4ZZ 0.30626 0.10233 0.08690 0.09402 -0.01161 13 4XY 0.04119 0.25936 -0.07464 -0.25316 0.56918 14 4XZ -0.14987 0.34833 0.07291 0.04529 -0.16617 15 4YZ -0.26032 -0.34734 -0.04957 -0.49182 0.29410 16 2 C 1S 0.01488 -0.07397 -0.01883 -0.02347 -0.00900 17 2S -0.91755 -0.19263 0.08588 -0.25940 -0.09941 18 2PX -0.18977 -0.06926 -0.02035 -0.02838 0.07782 19 2PY 0.00538 -0.06022 -0.02954 -0.22063 0.16982 20 2PZ -0.00751 -0.03890 -0.09120 0.01036 0.04229 21 3S 0.95899 1.87423 0.40887 0.82250 0.57335 22 3PX 1.17153 0.73266 -0.16033 0.59152 0.59633 23 3PY 0.28482 1.42703 -0.18278 0.19365 2.75542 24 3PZ 0.09938 -0.00723 0.33151 -0.01504 0.16854 25 4XX 0.09314 0.03077 -0.00013 0.06696 0.03032 26 4YY 0.10226 -0.11821 0.00594 -0.02627 0.02636 27 4ZZ -0.05635 0.00038 -0.00966 -0.02400 -0.03171 28 4XY 0.05962 0.05559 -0.01663 -0.01272 -0.09707 29 4XZ 0.02805 0.25872 0.02184 0.04073 0.03936 30 4YZ -0.10245 -0.15232 -0.01526 0.03349 -0.08349 31 3 O 1S 0.04197 -0.00311 0.02197 0.02047 -0.00532 32 2S 0.00892 0.10660 0.08008 0.20012 -0.07352 33 2PX 0.06520 -0.05829 0.00177 -0.00453 -0.00403 34 2PY 0.08351 0.07900 0.00448 0.05651 0.02948 35 2PZ -0.15417 -0.03512 0.00554 -0.00793 -0.01922 36 3S -0.71407 -0.31502 -0.32160 -0.72110 0.27565 37 3PX 0.05112 0.31627 -0.03486 0.10491 0.02816 38 3PY -0.40525 -0.32111 -0.06460 -0.27619 -0.14400 39 3PZ 0.12050 0.07814 -0.09796 -0.06131 0.14259 40 4XX 0.24769 -0.07813 0.18877 0.17175 -0.07572 41 4YY -0.16924 -0.11697 0.00046 -0.17663 0.00794 42 4ZZ 0.13082 0.15639 -0.02344 0.12802 0.03547 43 4XY -0.04915 0.19497 -0.04271 0.07152 0.25385 44 4XZ -0.07237 0.36373 0.10943 0.18539 -0.09410 45 4YZ -0.19631 -0.45564 0.08479 -0.02944 -0.03659 46 4 H 1S 0.23907 -0.02600 0.15890 0.28709 -0.10689 47 2S 0.10417 0.10822 -0.03740 0.03301 0.04639 48 5 C 1S 0.00993 0.03173 -0.00032 0.00324 0.04988 49 2S 0.02554 0.30886 0.01284 -0.09448 0.34182 50 2PX -0.04218 -0.04763 0.01341 0.02109 -0.05457 51 2PY -0.00137 0.04844 0.02087 0.04625 0.12586 52 2PZ -0.00932 0.05447 -0.07602 0.02764 -0.01171 53 3S -0.22867 -1.73388 -0.01318 -0.05093 -2.37923 54 3PX -0.42100 -0.79215 0.15202 0.23404 -0.51235 55 3PY -0.26436 0.41938 0.11857 0.02639 0.92863 56 3PZ -0.03587 -0.03664 -0.45139 0.14786 -0.19914 57 4XX -0.35434 -0.13239 -0.00480 0.05227 -0.08288 58 4YY 0.16364 -0.19732 -0.02542 0.52494 0.17276 59 4ZZ 0.19208 0.35668 0.02288 -0.53856 -0.04499 60 4XY -0.25183 0.21235 0.18336 0.22115 0.74627 61 4XZ -0.00046 -0.29066 0.75353 -0.14097 0.04559 62 4YZ -0.14585 -0.13599 -0.01024 0.01934 0.09245 63 6 H 1S 0.00315 -0.21924 0.49620 0.14164 0.26265 64 2S -0.03024 0.08624 0.01302 -0.03175 0.03143 65 7 H 1S 0.30377 0.18836 -0.16350 -0.38781 -0.34184 66 2S 0.09954 0.19657 0.00441 0.08687 0.18426 67 8 H 1S -0.04688 0.08289 -0.42963 0.40038 0.18450 68 2S -0.05392 -0.02962 -0.00325 -0.04154 -0.02145 69 9 C 1S 0.00213 -0.00684 0.00604 0.00554 -0.05155 70 2S -0.06555 -0.04113 0.10674 0.14854 -0.36847 71 2PX -0.01418 0.04987 0.00085 -0.03071 0.06652 72 2PY 0.00562 -0.01376 -0.00706 0.03506 0.09108 73 2PZ -0.05960 -0.02189 -0.08133 0.01949 -0.01673 74 3S 0.34656 0.67590 -0.38882 -0.16623 2.44773 75 3PX -0.07925 0.24548 -0.16322 -0.51275 0.64173 76 3PY 0.39551 0.05728 -0.13803 0.17534 0.95931 77 3PZ 0.01774 0.10901 -0.50313 0.01468 0.33755 78 4XX -0.18551 0.13585 -0.01629 -0.16899 0.10513 79 4YY 0.20494 0.03486 -0.11193 -0.41060 -0.02632 80 4ZZ -0.02277 -0.17008 0.12224 0.55017 -0.13433 81 4XY 0.27038 -0.27824 -0.25015 0.16557 0.55817 82 4XZ 0.28873 0.12675 0.70028 -0.09465 0.11422 83 4YZ 0.04164 0.10733 -0.09618 -0.08833 0.07875 84 10 H 1S 0.15538 -0.26331 -0.02580 0.43354 0.15751 85 2S 0.06522 0.01027 0.03331 0.02584 -0.05714 86 11 H 1S 0.19686 0.12578 0.41753 -0.29232 -0.11288 87 2S -0.09321 -0.07485 0.01975 0.03765 -0.11313 88 12 H 1S -0.11385 -0.02184 -0.49930 -0.20222 -0.12662 89 2S -0.00045 0.06368 -0.00969 0.00747 0.07889 90 13 H 1S 0.36277 -0.07423 0.00995 0.35682 -0.17801 91 2S -0.10249 0.00814 0.05099 0.07355 0.26961 92 14 H 1S 0.36120 -0.09994 -0.11868 -0.39711 0.29790 93 2S 0.10223 0.06357 0.04502 -0.10768 -0.29467 81 82 83 84 85 V V V V V Eigenvalues -- 2.15117 2.19974 2.24236 2.25643 2.47155 1 1 C 1S -0.09567 0.00125 0.01584 0.04861 0.07312 2 2S -0.41344 0.16302 0.10935 -0.03262 -0.23824 3 2PX -0.19242 -0.12176 -0.03207 0.22148 0.16146 4 2PY 0.02737 -0.00382 0.00100 -0.01683 -0.01064 5 2PZ -0.18278 0.01738 0.05987 0.12341 0.45731 6 3S 3.59814 0.33750 -0.32021 -1.87413 -1.20011 7 3PX -1.39265 -0.39742 -0.15019 0.57148 0.29813 8 3PY -0.07669 -0.36373 -0.19673 0.10928 0.02634 9 3PZ -1.04109 0.08377 0.19800 0.38646 0.71147 10 4XX 0.22869 0.22307 0.21617 0.11165 -0.00183 11 4YY -0.30041 -0.03265 0.00662 0.07880 0.62167 12 4ZZ 0.01485 -0.22679 -0.21643 -0.07714 -0.50255 13 4XY 0.11780 -0.07968 -0.13730 0.07706 0.05502 14 4XZ 0.62087 -0.10114 -0.15441 -0.34690 -0.15135 15 4YZ 0.09502 -0.18753 -0.17047 0.09129 -0.00776 16 2 C 1S 0.07024 0.03897 -0.01256 -0.15994 0.04415 17 2S 0.64425 0.53938 0.18857 -0.77199 -0.07398 18 2PX -0.18518 0.00214 -0.05319 -0.13867 0.20521 19 2PY 0.06443 -0.02114 -0.17321 0.06955 0.00066 20 2PZ -0.12339 -0.01069 -0.02745 -0.03781 0.14718 21 3S -3.11876 -1.51031 0.13864 4.78562 -0.47415 22 3PX -2.20525 -1.05147 -0.43010 1.08552 0.44713 23 3PY 0.95118 0.36093 0.36868 -0.19554 0.08259 24 3PZ -0.26278 0.04505 -0.02598 -0.29420 0.14067 25 4XX -0.28309 -0.14570 0.09597 0.56217 0.57411 26 4YY 0.02624 0.03430 0.05922 0.19903 -0.68196 27 4ZZ 0.16386 0.02513 -0.24784 -0.84587 0.23659 28 4XY -0.02644 -0.05828 0.24864 -0.11138 -0.11692 29 4XZ -0.19283 0.01550 -0.08844 -0.12024 0.23876 30 4YZ -0.02703 0.37723 -0.42961 0.17412 -0.05916 31 3 O 1S -0.00569 -0.05219 -0.03598 0.03218 -0.02400 32 2S 0.06247 -0.54649 -0.30549 0.37337 -0.40620 33 2PX 0.03054 0.03122 0.01060 -0.03602 0.03347 34 2PY 0.01048 -0.07621 0.01215 0.02638 0.02845 35 2PZ 0.04645 -0.00734 0.00009 0.02520 -0.05593 36 3S -0.16026 1.76730 1.04243 -1.20929 1.21143 37 3PX -0.43777 -0.24561 -0.03446 0.58013 -0.14003 38 3PY -0.10053 0.61995 0.21120 -0.25726 -0.15058 39 3PZ -0.33435 0.22526 0.19008 -0.05692 0.87027 40 4XX 0.32270 -0.39929 -0.31206 -0.11601 -0.27119 41 4YY -0.10434 0.32456 0.18689 0.05529 -0.43048 42 4ZZ -0.27593 -0.23394 -0.08504 0.27874 0.61083 43 4XY -0.00842 0.19177 0.41390 -0.12107 -0.04022 44 4XZ 0.16007 -0.35553 -0.16923 0.26187 -0.05533 45 4YZ 0.08347 -0.36683 -0.39326 0.16364 0.08248 46 4 H 1S 0.15530 -0.84566 -0.58758 0.29162 0.18700 47 2S -0.03995 0.05012 0.09837 0.05444 0.05429 48 5 C 1S 0.01110 -0.00004 0.00597 0.05126 -0.02250 49 2S 0.10041 0.08952 0.02551 0.12245 0.06065 50 2PX -0.01350 0.02226 -0.00452 -0.11129 0.07240 51 2PY -0.03379 -0.03078 0.01564 0.18456 -0.12153 52 2PZ 0.02666 -0.01660 -0.04318 -0.01496 0.01310 53 3S -0.59939 -0.21552 -0.41766 -1.37167 0.34118 54 3PX 0.01033 0.16429 -0.12323 -0.59758 0.10256 55 3PY 0.51636 0.22224 0.10795 0.42387 -0.24673 56 3PZ -0.22051 0.18288 -0.05674 -0.03685 0.02376 57 4XX 0.13648 0.19301 -0.09682 0.08547 0.08306 58 4YY -0.42951 -0.12261 -0.07094 -0.42487 -0.07103 59 4ZZ 0.31068 -0.09854 0.19338 0.43276 -0.07371 60 4XY -0.16944 -0.07772 -0.02865 0.17908 -0.44717 61 4XZ -0.03523 -0.34929 0.44494 -0.17572 0.11982 62 4YZ 0.07362 0.19892 -0.19523 0.16870 -0.12982 63 6 H 1S -0.11097 -0.20435 0.21576 -0.15884 0.02248 64 2S 0.10218 0.02668 -0.11533 0.09161 -0.00337 65 7 H 1S 0.24100 0.00292 0.08890 0.17514 0.17146 66 2S -0.29054 -0.08363 0.03708 0.15533 -0.04301 67 8 H 1S -0.14765 0.23180 -0.28443 -0.02921 -0.05873 68 2S -0.05462 0.02597 0.11523 0.00012 0.04035 69 9 C 1S -0.01705 -0.01160 0.01008 0.04790 -0.02656 70 2S -0.02452 -0.12911 0.02151 0.11583 0.06087 71 2PX 0.04844 -0.00167 -0.02620 -0.12905 0.10252 72 2PY 0.11536 0.00865 -0.04153 -0.16266 0.13608 73 2PZ 0.02524 -0.02710 -0.00353 -0.03239 0.01259 74 3S 0.69522 0.51054 -0.08164 -1.50030 0.50017 75 3PX 0.26622 0.20900 0.01316 -0.70146 0.17166 76 3PY 0.01353 0.02893 -0.20899 -0.29928 0.29125 77 3PZ -0.02654 -0.19596 0.02706 -0.01797 0.10271 78 4XX 0.21344 0.06910 0.21374 -0.05484 0.15321 79 4YY -0.52709 -0.22519 -0.34982 -0.29019 -0.13016 80 4ZZ 0.28717 0.16112 0.13551 0.44152 -0.08570 81 4XY 0.47258 -0.00408 -0.01424 -0.19006 0.44847 82 4XZ 0.02738 0.55729 -0.39871 0.03669 0.18083 83 4YZ -0.10815 0.07841 -0.29572 -0.09251 0.10813 84 10 H 1S 0.41032 0.05382 0.08526 0.18897 0.17099 85 2S -0.34644 -0.13437 -0.09638 0.22852 -0.03799 86 11 H 1S -0.21220 0.21325 -0.28156 -0.05087 0.02475 87 2S 0.03885 -0.07810 0.09325 0.02478 -0.03538 88 12 H 1S -0.22991 -0.42554 0.09853 -0.11953 -0.06536 89 2S 0.00582 0.06926 -0.03493 0.05358 0.07170 90 13 H 1S -0.26078 0.20192 0.18733 0.03101 -0.09845 91 2S 0.13957 0.12184 0.07615 0.03898 -0.01723 92 14 H 1S -0.09070 -0.12632 -0.06825 0.16915 -0.09587 93 2S -0.06176 -0.01886 0.03937 0.10176 0.03062 86 87 88 89 90 V V V V V Eigenvalues -- 2.54034 2.56178 2.60711 3.50706 3.95999 1 1 C 1S -0.00850 -0.00030 0.02343 -0.08100 0.12046 2 2S 0.17837 0.06188 -0.15399 0.61036 -0.85251 3 2PX -0.12242 -0.11753 -0.27798 -0.03066 0.04063 4 2PY 0.00279 0.02096 0.01828 -0.00927 -0.00691 5 2PZ -0.02663 0.06118 0.39734 0.13019 -0.00614 6 3S -0.71384 -0.25006 0.14877 -0.94835 -0.08069 7 3PX -0.01451 -0.16821 -0.57561 -0.00812 -0.26687 8 3PY 0.16402 -0.29020 0.19817 0.13155 0.01222 9 3PZ 0.26154 0.16440 0.33566 0.47034 -0.00737 10 4XX 0.40713 0.26350 0.61767 -0.27451 0.39959 11 4YY -0.15969 0.01141 0.16036 -0.38389 0.52391 12 4ZZ -0.31716 -0.28968 -0.68069 -0.28318 0.53890 13 4XY 0.14374 -0.43892 0.06823 -0.01191 0.00498 14 4XZ 0.30498 0.15873 0.28232 -0.02483 -0.02274 15 4YZ 0.11631 -0.30781 0.00996 0.01801 0.01572 16 2 C 1S -0.01055 0.00678 0.06326 -0.07532 0.28191 17 2S -0.54209 -0.15673 0.24326 0.69790 -1.23455 18 2PX -0.04581 -0.06780 -0.32181 -0.07953 0.04587 19 2PY -0.11095 0.30404 -0.04333 0.02197 -0.00699 20 2PZ -0.14485 -0.05108 0.03398 0.07845 -0.00229 21 3S 0.87214 0.08991 -1.28927 -0.37749 -1.58250 22 3PX 1.17180 0.20331 -1.54790 -0.08246 -0.42493 23 3PY -0.64969 0.97419 -0.07870 -0.32500 -0.00674 24 3PZ -0.34177 -0.14439 -0.08931 0.38220 0.19645 25 4XX 0.10690 -0.21877 -0.60712 -0.34072 0.90529 26 4YY -0.24967 0.18592 0.72683 -0.38465 0.81382 27 4ZZ 0.22079 0.06450 -0.01650 -0.33328 1.01410 28 4XY 0.37522 -0.89802 0.29499 -0.00177 0.00043 29 4XZ -0.79879 -0.37462 0.10161 0.11269 0.00391 30 4YZ 0.20454 -0.25383 0.04168 0.01532 0.00365 31 3 O 1S 0.01430 -0.01383 -0.06689 -0.51099 -0.14884 32 2S 0.36988 -0.00542 -0.77050 -0.23345 -0.11214 33 2PX -0.15232 -0.05108 0.07664 0.07778 0.03689 34 2PY 0.00434 -0.02318 0.04808 -0.08065 -0.03355 35 2PZ 0.05309 0.00245 -0.11070 -0.15033 -0.03548 36 3S -0.88344 0.16900 2.30076 5.09947 1.75961 37 3PX 0.87410 0.24504 -0.64573 -0.33470 -0.23694 38 3PY 0.01068 0.02939 -0.19539 0.28631 0.16099 39 3PZ -0.16103 0.18446 1.31340 0.74967 0.08474 40 4XX -0.46942 -0.27401 -0.15917 -1.66077 -0.47846 41 4YY 0.26168 -0.02549 -0.81516 -1.84973 -0.43453 42 4ZZ 0.33686 0.23442 0.60527 -1.50645 -0.60739 43 4XY 0.07127 0.03616 -0.11643 -0.01661 0.01983 44 4XZ 0.51207 0.13892 -0.30964 -0.14337 0.01296 45 4YZ -0.04362 -0.04849 0.13311 -0.00379 -0.02714 46 4 H 1S -0.06530 -0.06561 0.28548 0.09997 -0.06813 47 2S -0.03956 0.02135 0.08371 -0.57773 -0.16087 48 5 C 1S -0.02967 0.04187 0.00186 -0.04523 0.27450 49 2S 0.09416 -0.07723 -0.07089 0.27376 -1.71777 50 2PX 0.07406 -0.11707 -0.02401 0.06089 -0.00040 51 2PY -0.16505 0.23127 0.04576 -0.05951 0.01865 52 2PZ 0.02490 -0.03168 -0.00670 -0.01013 -0.00463 53 3S 0.56446 -0.83061 0.04881 0.43252 -0.89664 54 3PX 0.01154 -0.22545 0.19876 0.03274 0.18292 55 3PY -0.44618 0.44199 0.20674 -0.16095 -0.16035 56 3PZ -0.00564 -0.04481 0.00523 -0.03033 -0.05509 57 4XX -0.23159 0.19189 -0.01657 -0.14897 1.09264 58 4YY 0.43787 -0.34481 0.00672 -0.11664 1.00336 59 4ZZ -0.28637 0.23187 0.00961 -0.16436 1.07804 60 4XY -0.14567 0.34197 0.20356 -0.05426 0.02828 61 4XZ 0.03846 0.06153 -0.02016 0.03610 0.01409 62 4YZ 0.02592 0.06742 0.03523 0.01459 0.03104 63 6 H 1S 0.10727 0.01298 -0.00308 0.03509 -0.08189 64 2S 0.03156 0.01499 -0.03103 -0.10606 0.30015 65 7 H 1S -0.03442 -0.06436 -0.09650 0.00606 -0.10601 66 2S 0.11648 -0.00044 -0.10010 0.06949 0.26536 67 8 H 1S 0.06677 -0.06230 0.00102 -0.02033 -0.11576 68 2S -0.08949 0.01333 0.00869 -0.01131 0.29028 69 9 C 1S 0.00826 -0.04365 0.02214 -0.02424 0.25420 70 2S -0.01551 0.08139 -0.06807 0.26179 -1.59003 71 2PX -0.04414 0.13672 -0.08048 0.05548 -0.00215 72 2PY -0.04921 0.22164 -0.12962 0.05583 -0.02009 73 2PZ 0.00459 0.04440 -0.04367 -0.03200 -0.01044 74 3S -0.29513 0.84856 -0.33769 -0.04745 -0.81046 75 3PX -0.23139 0.24065 0.06344 -0.14434 0.15784 76 3PY 0.05727 0.46751 -0.40764 -0.05402 0.11155 77 3PZ -0.10723 0.05312 0.03448 0.05710 -0.02995 78 4XX -0.03897 -0.24189 0.01385 -0.12649 1.00053 79 4YY 0.09486 0.47626 -0.11356 -0.07968 0.92595 80 4ZZ -0.04125 -0.32496 0.13160 -0.08704 0.99961 81 4XY -0.10049 0.32285 -0.34554 0.03142 -0.04598 82 4XZ 0.09475 -0.00909 -0.03066 0.03395 0.00802 83 4YZ -0.03495 0.06639 -0.06390 -0.01379 -0.03432 84 10 H 1S -0.05174 -0.01347 -0.09490 0.06554 -0.08550 85 2S 0.11748 0.05659 -0.09643 -0.02836 0.20792 86 11 H 1S 0.10456 0.06238 -0.01770 0.02786 -0.08081 87 2S 0.05173 -0.00397 -0.05277 -0.15599 0.25654 88 12 H 1S -0.02337 0.09167 -0.02713 0.00252 -0.10933 89 2S -0.09300 -0.06820 0.07708 0.02878 0.26880 90 13 H 1S -0.06746 0.25425 -0.08278 0.12145 -0.06090 91 2S -0.00692 0.04104 0.05622 -0.01970 0.14146 92 14 H 1S 0.15464 -0.21979 0.02743 0.16785 -0.05847 93 2S 0.02637 0.01373 0.14742 0.03184 0.13006 91 92 93 V V V Eigenvalues -- 4.05221 4.07929 4.30645 1 1 C 1S -0.45762 0.06112 0.07953 2 2S 2.59794 -0.32124 -0.55738 3 2PX 0.09459 -0.01632 -0.07293 4 2PY -0.00465 -0.02645 0.00403 5 2PZ 0.12372 -0.01286 -0.02630 6 3S 2.53254 -0.44738 -1.26024 7 3PX -0.13796 0.04649 0.32024 8 3PY -0.01250 0.03336 0.00803 9 3PZ -0.14243 0.05204 0.08930 10 4XX -1.80849 0.24609 0.53847 11 4YY -1.72320 0.21812 0.28977 12 4ZZ -1.86425 0.24002 0.33153 13 4XY 0.01233 0.02403 -0.01509 14 4XZ -0.04628 0.00984 0.12170 15 4YZ -0.00146 0.03437 -0.01286 16 2 C 1S 0.00092 -0.01580 -0.43722 17 2S -0.13412 0.09006 2.21195 18 2PX 0.13554 -0.03239 -0.04304 19 2PY -0.03507 -0.15178 0.00779 20 2PZ 0.09102 -0.01551 0.01442 21 3S -0.01415 0.10591 3.53573 22 3PX -0.30195 0.12173 0.52722 23 3PY 0.14100 0.40174 -0.04835 24 3PZ -0.30445 0.05943 -0.15066 25 4XX 0.24680 -0.06529 -1.74986 26 4YY -0.08261 -0.06857 -1.87367 27 4ZZ 0.05876 -0.06102 -1.60524 28 4XY 0.00794 0.22263 -0.00629 29 4XZ 0.11862 -0.00793 -0.11094 30 4YZ -0.00575 0.06931 -0.00361 31 3 O 1S 0.07300 -0.01500 0.05459 32 2S -0.00134 -0.01118 0.04530 33 2PX 0.02890 -0.00642 0.00156 34 2PY 0.01219 -0.01693 0.01276 35 2PZ 0.06061 -0.01239 -0.03593 36 3S -0.99865 0.20507 -0.83211 37 3PX -0.06810 0.03244 0.27019 38 3PY -0.07004 0.04719 -0.10002 39 3PZ -0.04605 0.02529 0.01629 40 4XX 0.18870 -0.05775 0.18645 41 4YY 0.16268 -0.02643 0.12114 42 4ZZ 0.50621 -0.07720 0.18654 43 4XY -0.00969 -0.02623 -0.00846 44 4XZ -0.02233 -0.00276 -0.02947 45 4YZ 0.01697 -0.01532 0.01727 46 4 H 1S 0.04146 -0.03374 0.06282 47 2S 0.07271 -0.01523 0.04858 48 5 C 1S 0.17855 0.33377 0.17468 49 2S -0.89993 -1.80122 -0.99987 50 2PX 0.01946 0.00542 0.06889 51 2PY -0.01686 -0.07418 -0.10725 52 2PZ 0.01482 0.00212 0.01428 53 3S -1.20850 -2.01988 -1.54138 54 3PX -0.08561 0.03370 -0.30239 55 3PY 0.10706 0.12066 0.14979 56 3PZ 0.00905 -0.02212 0.02513 57 4XX 0.64200 1.23781 0.67248 58 4YY 0.64118 1.30807 0.90479 59 4ZZ 0.67994 1.24747 0.61871 60 4XY -0.01317 -0.02918 -0.11828 61 4XZ -0.01407 -0.00358 0.02510 62 4YZ -0.02776 -0.00148 -0.04942 63 6 H 1S -0.04173 -0.04756 0.00720 64 2S 0.21014 0.40165 0.09620 65 7 H 1S -0.00319 -0.06428 0.00459 66 2S 0.19255 0.31219 0.28755 67 8 H 1S -0.02561 -0.05447 0.01218 68 2S 0.17829 0.40862 0.13489 69 9 C 1S 0.07788 -0.38341 0.18281 70 2S -0.36556 2.06030 -1.04588 71 2PX 0.02223 -0.01826 0.08030 72 2PY -0.00449 -0.06880 0.09986 73 2PZ 0.01517 -0.01180 0.01552 74 3S -0.53849 2.31110 -1.61659 75 3PX -0.08256 -0.00826 -0.32174 76 3PY -0.03078 0.14821 -0.12139 77 3PZ 0.01289 0.03728 0.03253 78 4XX 0.27489 -1.42749 0.72915 79 4YY 0.25160 -1.46360 0.90883 80 4ZZ 0.30577 -1.44165 0.65380 81 4XY 0.00638 -0.03287 0.14522 82 4XZ -0.00644 0.00947 0.03979 83 4YZ 0.02170 -0.01036 0.05764 84 10 H 1S 0.00672 0.06839 -0.00059 85 2S 0.11657 -0.35638 0.31251 86 11 H 1S -0.02458 0.06849 0.00911 87 2S 0.09034 -0.47075 0.09945 88 12 H 1S -0.01145 0.06307 0.00707 89 2S 0.05360 -0.44789 0.15465 90 13 H 1S 0.10865 -0.02701 0.00937 91 2S -0.49798 0.04201 0.08288 92 14 H 1S 0.10366 0.01324 0.01613 93 2S -0.50545 0.09413 0.10700 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05240 2 2S -0.06471 0.33520 3 2PX -0.00120 -0.00688 0.42335 4 2PY 0.00133 -0.00795 -0.00060 0.47895 5 2PZ -0.02568 0.04876 0.05410 0.00043 0.26957 6 3S -0.18650 0.31310 0.00110 0.00800 0.09395 7 3PX 0.00640 -0.01024 0.16688 -0.00526 0.01116 8 3PY -0.00372 0.00407 0.01140 0.22819 -0.01435 9 3PZ -0.00805 0.02529 0.00312 -0.01309 0.08696 10 4XX -0.01536 -0.00607 -0.01888 0.00207 0.00345 11 4YY -0.02103 0.00558 0.01499 -0.00351 0.01793 12 4ZZ -0.01456 -0.00794 0.00915 0.00016 -0.02618 13 4XY -0.00034 0.00050 0.00399 0.01684 0.00117 14 4XZ -0.00381 0.00895 -0.00681 0.00136 0.00356 15 4YZ 0.00028 -0.00080 0.00104 0.01365 0.00165 16 2 C 1S 0.01231 -0.02364 0.06965 -0.00431 0.01214 17 2S -0.02425 0.04315 -0.15143 0.00932 -0.03172 18 2PX -0.05547 0.12058 -0.26739 0.01731 -0.05737 19 2PY 0.00373 -0.00871 0.02166 0.01367 0.00368 20 2PZ -0.03859 0.08133 -0.23314 0.01424 0.01319 21 3S 0.01100 -0.01172 -0.13658 -0.00080 0.01331 22 3PX 0.00051 0.01313 -0.07551 -0.00418 0.00145 23 3PY 0.00278 -0.00581 -0.00186 -0.00642 0.00813 24 3PZ -0.00415 0.01540 -0.09624 0.00495 -0.00939 25 4XX -0.00584 0.01056 -0.00621 0.00127 -0.00988 26 4YY 0.00325 -0.00788 0.01209 -0.00234 0.00249 27 4ZZ 0.00053 -0.00101 0.00339 0.00006 0.00723 28 4XY 0.00057 -0.00128 0.00209 0.01181 0.00009 29 4XZ -0.00484 0.00911 -0.01289 0.00094 0.00564 30 4YZ 0.00039 -0.00090 0.00088 0.00587 0.00008 31 3 O 1S -0.00000 0.00409 -0.01240 -0.00225 0.02510 32 2S 0.00005 -0.01036 0.02304 0.00191 -0.06117 33 2PX -0.00860 0.00618 -0.01864 0.00034 -0.05406 34 2PY -0.00194 0.00395 0.00913 -0.01880 -0.02221 35 2PZ -0.04352 0.08472 0.10420 -0.00855 -0.33635 36 3S 0.03346 -0.06699 0.06423 0.02448 -0.03677 37 3PX -0.00569 0.00712 -0.04138 0.00358 -0.04228 38 3PY -0.00232 0.00501 0.01427 -0.02967 -0.02531 39 3PZ -0.01447 0.02893 0.08213 -0.00947 -0.20212 40 4XX 0.00102 -0.00245 -0.00240 -0.00047 0.00184 41 4YY 0.00071 -0.00154 -0.00192 -0.00300 0.00335 42 4ZZ -0.00876 0.01437 -0.00058 -0.00228 -0.01275 43 4XY -0.00019 -0.00010 -0.00122 0.00035 -0.00158 44 4XZ 0.00081 -0.00132 0.01202 0.00015 0.00395 45 4YZ -0.00204 0.00394 0.00461 0.01100 -0.01413 46 4 H 1S 0.00479 -0.01304 -0.01959 -0.02223 0.03851 47 2S -0.00062 0.00230 -0.01847 -0.02789 0.02495 48 5 C 1S -0.00340 0.00715 -0.01082 0.00872 -0.00018 49 2S 0.00608 -0.01580 0.02354 -0.01861 -0.00051 50 2PX 0.01067 -0.03228 0.03429 -0.02612 0.00298 51 2PY -0.00597 0.01455 -0.03865 0.00599 -0.00620 52 2PZ 0.00725 -0.01554 0.02890 -0.00957 -0.00261 53 3S 0.00984 -0.01832 0.04629 -0.04132 -0.00859 54 3PX 0.00661 -0.01763 0.02627 -0.01968 0.00717 55 3PY -0.00302 0.00473 -0.03117 0.00685 -0.00119 56 3PZ 0.00178 -0.00414 0.00938 0.00262 0.00081 57 4XX -0.00084 0.00166 -0.00326 0.00164 -0.00148 58 4YY 0.00078 -0.00212 0.00393 -0.00123 -0.00050 59 4ZZ -0.00110 0.00222 -0.00339 0.00122 0.00004 60 4XY 0.00067 -0.00148 0.00349 -0.00149 0.00063 61 4XZ -0.00095 0.00198 -0.00598 0.00200 0.00021 62 4YZ 0.00069 -0.00129 0.00497 -0.00072 -0.00009 63 6 H 1S 0.00106 0.00139 0.00984 -0.00109 -0.00401 64 2S 0.00045 0.00200 0.01263 -0.00023 0.00161 65 7 H 1S 0.00521 -0.01529 0.01710 -0.01472 -0.00112 66 2S 0.00331 -0.00956 0.02342 -0.00370 -0.00294 67 8 H 1S -0.00801 0.01936 -0.03912 0.01231 -0.00017 68 2S -0.00972 0.02278 -0.05575 0.02182 0.00606 69 9 C 1S -0.00324 0.00704 -0.01150 -0.00703 0.00042 70 2S 0.00558 -0.01559 0.02609 0.01558 -0.00269 71 2PX 0.01096 -0.03338 0.04034 0.01988 0.00182 72 2PY 0.00430 -0.00931 0.03122 -0.00135 0.00331 73 2PZ 0.00790 -0.01588 0.03191 0.00555 -0.00190 74 3S 0.01188 -0.02264 0.04164 0.03035 -0.00435 75 3PX 0.00716 -0.01837 0.02541 0.01702 0.00954 76 3PY 0.00331 -0.00412 0.02129 0.00041 0.00420 77 3PZ 0.00205 -0.00371 0.01752 -0.00572 -0.00469 78 4XX -0.00081 0.00168 -0.00442 -0.00102 -0.00097 79 4YY 0.00088 -0.00234 0.00482 0.00082 -0.00046 80 4ZZ -0.00103 0.00205 -0.00327 -0.00057 0.00004 81 4XY -0.00026 0.00068 -0.00238 -0.00052 -0.00027 82 4XZ -0.00119 0.00251 -0.00699 -0.00135 -0.00019 83 4YZ -0.00039 0.00061 -0.00356 0.00038 -0.00003 84 10 H 1S 0.00449 -0.01465 0.01747 0.01164 -0.00155 85 2S 0.00326 -0.00955 0.01881 0.00193 0.00194 86 11 H 1S 0.00207 -0.00075 0.01268 0.00117 -0.00248 87 2S 0.00150 -0.00011 0.01050 0.00093 0.00732 88 12 H 1S -0.00852 0.02016 -0.04010 -0.00707 -0.00105 89 2S -0.01017 0.02413 -0.05486 -0.01431 0.00265 90 13 H 1S -0.06184 0.12056 0.11625 0.22897 0.10216 91 2S -0.00809 0.02273 0.07756 0.14303 0.06324 92 14 H 1S -0.06273 0.12851 0.09190 -0.24607 0.08730 93 2S -0.01149 0.03326 0.06734 -0.13965 0.03944 6 7 8 9 10 6 3S 0.33799 7 3PX -0.01801 0.07106 8 3PY 0.01220 0.00143 0.11136 9 3PZ 0.02891 0.00013 -0.01340 0.03646 10 4XX -0.00329 -0.00727 0.00008 0.00074 0.00153 11 4YY 0.00955 0.00516 -0.00205 0.00537 -0.00026 12 4ZZ -0.01252 0.00466 0.00156 -0.00771 -0.00099 13 4XY 0.00127 0.00128 0.00808 -0.00023 -0.00007 14 4XZ 0.00532 -0.00167 -0.00016 0.00320 0.00005 15 4YZ 0.00015 0.00015 0.00616 0.00042 0.00009 16 2 C 1S 0.01358 0.00877 0.00055 -0.00100 -0.00628 17 2S -0.00429 -0.03113 -0.00039 -0.00515 0.01191 18 2PX 0.09337 -0.11332 0.00301 0.00485 0.00356 19 2PY -0.01028 0.01085 0.00670 0.00147 -0.00203 20 2PZ 0.11221 -0.10702 0.00741 -0.00376 0.01204 21 3S -0.04152 -0.02673 -0.00956 0.00804 0.01331 22 3PX 0.00568 -0.03115 -0.00562 0.00619 0.00160 23 3PY -0.01133 0.00192 -0.00441 0.00643 -0.00051 24 3PZ 0.02459 -0.04297 0.00293 -0.00612 0.00511 25 4XX 0.00740 -0.00252 0.00106 -0.00094 -0.00051 26 4YY -0.00643 0.00467 -0.00073 -0.00153 -0.00015 27 4ZZ 0.00082 0.00015 -0.00057 0.00328 -0.00036 28 4XY -0.00058 0.00068 0.00608 -0.00088 0.00004 29 4XZ 0.01492 -0.00694 0.00073 0.00002 0.00090 30 4YZ -0.00072 0.00026 0.00276 -0.00007 0.00000 31 3 O 1S 0.02634 -0.00485 0.00225 -0.00514 0.00256 32 2S -0.06547 0.00781 -0.00412 0.01225 -0.00543 33 2PX 0.09874 -0.03833 0.02264 -0.07151 0.00692 34 2PY -0.00569 0.00369 -0.00001 -0.01535 -0.00159 35 2PZ 0.02611 0.05394 0.02740 -0.11706 -0.01498 36 3S -0.12513 0.02643 0.00076 0.02874 -0.00676 37 3PX 0.06894 -0.03638 0.01609 -0.05000 0.00606 38 3PY -0.00580 0.00749 -0.00789 -0.01183 -0.00197 39 3PZ -0.00726 0.04096 0.01437 -0.07044 -0.00961 40 4XX -0.00366 -0.00008 -0.00095 0.00134 0.00022 41 4YY -0.00015 -0.00162 -0.00110 0.00005 0.00021 42 4ZZ 0.01225 -0.00043 0.00030 -0.00394 -0.00056 43 4XY 0.00371 -0.00201 0.00095 -0.00253 0.00033 44 4XZ 0.00351 0.00350 0.00093 -0.00127 -0.00022 45 4YZ 0.00213 0.00247 0.00681 -0.00576 -0.00059 46 4 H 1S -0.00374 -0.01497 -0.01063 0.00895 0.00240 47 2S 0.01305 -0.01046 -0.01274 0.00247 0.00197 48 5 C 1S 0.01030 -0.00546 0.00443 0.00188 -0.00013 49 2S -0.01683 0.00961 -0.01004 -0.00527 0.00004 50 2PX -0.05292 0.02411 -0.00770 -0.01361 0.00061 51 2PY 0.02055 -0.03094 0.00514 -0.00477 -0.00179 52 2PZ -0.04391 0.02212 -0.00229 -0.00097 -0.00013 53 3S -0.01571 0.01459 -0.01923 -0.01103 -0.00191 54 3PX -0.02609 0.01388 -0.00719 -0.00467 -0.00040 55 3PY 0.00535 -0.01674 0.00342 -0.00084 0.00052 56 3PZ -0.01408 0.00745 0.00230 -0.00068 0.00024 57 4XX 0.00096 -0.00153 0.00083 -0.00022 -0.00005 58 4YY -0.00388 0.00284 -0.00033 -0.00075 0.00011 59 4ZZ 0.00382 -0.00226 0.00031 0.00069 -0.00001 60 4XY -0.00047 0.00054 -0.00038 -0.00057 -0.00021 61 4XZ 0.00402 -0.00313 0.00091 -0.00034 0.00028 62 4YZ -0.00186 0.00205 -0.00034 0.00020 -0.00033 63 6 H 1S -0.00607 0.00421 -0.00193 0.00412 -0.00101 64 2S -0.00716 0.00628 -0.00153 0.00746 -0.00154 65 7 H 1S -0.02162 0.00438 -0.00383 -0.01033 -0.00085 66 2S -0.01499 0.00834 0.00162 -0.00796 -0.00113 67 8 H 1S 0.04314 -0.02636 0.00268 0.00255 0.00064 68 2S 0.04356 -0.03162 0.00759 0.00501 0.00163 69 9 C 1S 0.00869 -0.00502 -0.00475 0.00327 -0.00042 70 2S -0.01232 0.00898 0.01144 -0.00908 0.00051 71 2PX -0.04935 0.02593 0.00685 -0.01821 0.00224 72 2PY -0.00988 0.02452 0.00086 0.00411 0.00306 73 2PZ -0.04963 0.02667 0.00165 0.00147 0.00064 74 3S -0.02055 0.01289 0.01977 -0.01069 -0.00133 75 3PX -0.02369 0.01289 0.00645 -0.00584 0.00054 76 3PY -0.00294 0.01178 0.00118 0.00346 0.00034 77 3PZ -0.02135 0.01382 -0.00264 -0.00058 -0.00020 78 4XX 0.00086 -0.00186 -0.00068 0.00028 0.00002 79 4YY -0.00369 0.00296 0.00031 -0.00099 0.00006 80 4ZZ 0.00301 -0.00197 -0.00014 0.00091 -0.00007 81 4XY -0.00079 0.00014 -0.00043 0.00069 0.00029 82 4XZ 0.00492 -0.00364 -0.00053 -0.00048 0.00031 83 4YZ 0.00062 -0.00126 0.00018 -0.00038 0.00032 84 10 H 1S -0.01737 0.00373 0.00562 -0.01247 -0.00093 85 2S -0.01143 0.00588 0.00025 -0.00641 -0.00100 86 11 H 1S -0.01291 0.00743 0.00190 0.00604 -0.00116 87 2S -0.01046 0.00635 -0.00061 0.01077 -0.00128 88 12 H 1S 0.04600 -0.02782 -0.00057 0.00253 -0.00002 89 2S 0.04338 -0.03105 -0.00626 0.00508 0.00080 90 13 H 1S 0.13366 0.03895 0.10986 0.02788 -0.00458 91 2S 0.02974 0.02831 0.06607 0.01711 -0.00213 92 14 H 1S 0.12357 0.03486 -0.11547 0.03585 -0.00597 93 2S 0.02838 0.02769 -0.06531 0.01486 -0.00374 11 12 13 14 15 11 4YY 0.00176 12 4ZZ -0.00125 0.00356 13 4XY 0.00003 0.00003 0.00106 14 4XZ 0.00013 -0.00052 0.00005 0.00125 15 4YZ -0.00006 -0.00003 0.00064 -0.00012 0.00123 16 2 C 1S 0.00303 0.00186 0.00071 -0.00398 0.00034 17 2S -0.00688 -0.00448 -0.00138 0.00705 -0.00075 18 2PX -0.00868 -0.00148 -0.00218 0.01161 -0.00182 19 2PY 0.00198 0.00025 -0.01320 -0.00149 -0.00496 20 2PZ -0.00483 -0.01185 -0.00187 -0.00266 0.00119 21 3S -0.00451 -0.00845 -0.00170 0.00505 0.00063 22 3PX -0.00147 -0.00240 -0.00129 0.00387 -0.00114 23 3PY 0.00094 -0.00058 -0.00523 0.00099 -0.00264 24 3PZ -0.00321 -0.00298 -0.00084 -0.00212 0.00053 25 4XX -0.00062 0.00107 0.00005 0.00063 -0.00016 26 4YY 0.00045 -0.00006 -0.00003 -0.00070 0.00003 27 4ZZ 0.00054 -0.00033 0.00008 0.00012 0.00008 28 4XY -0.00004 -0.00002 0.00071 -0.00002 0.00013 29 4XZ 0.00006 -0.00144 -0.00005 -0.00035 0.00010 30 4YZ -0.00006 0.00008 0.00035 -0.00000 0.00049 31 3 O 1S 0.00243 -0.00741 -0.00003 0.00136 -0.00213 32 2S -0.00578 0.01857 0.00007 -0.00378 0.00487 33 2PX -0.00426 -0.00135 -0.00074 -0.02399 0.00203 34 2PY 0.00057 0.00122 0.00043 0.00278 -0.02327 35 2PZ -0.01509 0.03501 0.00024 -0.00247 -0.00355 36 3S -0.00440 0.02003 0.00047 -0.00457 0.00972 37 3PX -0.00405 -0.00169 -0.00069 -0.01544 0.00204 38 3PY 0.00015 0.00215 -0.00020 0.00225 -0.01503 39 3PZ -0.00875 0.02209 0.00026 -0.00215 -0.00319 40 4XX -0.00002 -0.00022 0.00003 0.00038 0.00033 41 4YY 0.00021 -0.00045 -0.00004 -0.00015 -0.00160 42 4ZZ -0.00060 0.00121 -0.00005 -0.00002 0.00019 43 4XY -0.00021 -0.00000 0.00021 -0.00107 0.00024 44 4XZ 0.00057 -0.00032 0.00008 -0.00094 0.00014 45 4YZ -0.00062 0.00126 0.00033 0.00013 -0.00029 46 4 H 1S 0.00160 -0.00339 -0.00023 -0.00228 -0.00902 47 2S 0.00141 -0.00432 -0.00039 -0.00034 -0.00427 48 5 C 1S -0.00059 -0.00023 0.00155 0.00068 0.00049 49 2S 0.00090 0.00028 -0.00302 -0.00135 -0.00077 50 2PX 0.00154 -0.00167 -0.00607 -0.00121 -0.00204 51 2PY -0.00092 -0.00000 0.00706 0.00137 0.00265 52 2PZ 0.00079 0.00125 -0.00195 -0.00039 -0.00060 53 3S 0.00134 0.00188 -0.00307 -0.00300 -0.00086 54 3PX 0.00143 -0.00082 -0.00279 -0.00084 -0.00108 55 3PY -0.00086 -0.00079 0.00277 0.00101 0.00140 56 3PZ 0.00029 0.00015 -0.00063 -0.00053 0.00093 57 4XX -0.00014 0.00009 0.00005 0.00018 -0.00002 58 4YY 0.00003 0.00005 -0.00014 -0.00007 -0.00003 59 4ZZ -0.00009 0.00002 0.00031 0.00004 0.00014 60 4XY 0.00015 0.00003 0.00031 -0.00022 0.00016 61 4XZ -0.00016 -0.00031 0.00001 -0.00007 0.00012 62 4YZ 0.00013 0.00025 0.00012 0.00011 -0.00003 63 6 H 1S 0.00012 0.00185 0.00102 0.00053 0.00010 64 2S 0.00057 0.00147 0.00122 0.00165 -0.00067 65 7 H 1S 0.00081 -0.00027 0.00038 -0.00073 0.00045 66 2S 0.00061 0.00045 0.00153 -0.00042 0.00030 67 8 H 1S -0.00114 -0.00077 0.00205 0.00015 0.00102 68 2S -0.00130 -0.00200 0.00189 0.00043 0.00162 69 9 C 1S -0.00023 -0.00024 -0.00159 0.00045 -0.00055 70 2S 0.00015 0.00044 0.00316 -0.00089 0.00104 71 2PX 0.00020 -0.00141 0.00685 -0.00021 0.00283 72 2PY -0.00078 0.00027 0.00609 -0.00037 0.00238 73 2PZ 0.00053 0.00131 0.00247 -0.00051 0.00045 74 3S 0.00072 0.00137 0.00307 -0.00073 -0.00015 75 3PX 0.00081 -0.00106 0.00323 -0.00025 0.00146 76 3PY 0.00016 0.00043 0.00236 -0.00020 0.00088 77 3PZ 0.00035 0.00090 0.00080 0.00021 -0.00093 78 4XX -0.00014 0.00003 -0.00003 0.00023 0.00001 79 4YY 0.00004 0.00007 0.00011 -0.00006 0.00002 80 4ZZ -0.00003 0.00002 -0.00030 0.00002 -0.00011 81 4XY -0.00017 -0.00004 0.00028 0.00025 0.00008 82 4XZ -0.00019 -0.00032 -0.00008 -0.00004 -0.00003 83 4YZ -0.00012 -0.00021 0.00009 -0.00008 0.00007 84 10 H 1S 0.00083 -0.00027 -0.00004 -0.00062 -0.00003 85 2S 0.00096 -0.00009 -0.00111 -0.00078 0.00004 86 11 H 1S 0.00048 0.00176 -0.00071 0.00009 -0.00065 87 2S 0.00092 0.00094 -0.00094 0.00073 -0.00005 88 12 H 1S -0.00082 -0.00072 -0.00245 0.00007 -0.00083 89 2S -0.00092 -0.00167 -0.00245 0.00059 -0.00099 90 13 H 1S 0.00884 -0.00677 0.01041 0.00352 0.00821 91 2S 0.00483 -0.00342 0.00728 0.00129 0.00641 92 14 H 1S 0.01111 -0.00665 -0.00808 0.00261 -0.00810 93 2S 0.00586 -0.00222 -0.00540 0.00050 -0.00598 16 17 18 19 20 16 2 C 1S 2.05587 17 2S -0.07567 0.37278 18 2PX 0.01733 -0.03286 0.35152 19 2PY 0.00047 -0.00386 0.00564 0.47687 20 2PZ -0.01247 0.02891 0.12931 -0.00057 0.27760 21 3S -0.19788 0.32785 -0.06596 0.00086 0.02267 22 3PX -0.00502 -0.00708 0.09707 0.01345 0.02084 23 3PY -0.00137 0.00287 0.01451 0.16625 -0.00870 24 3PZ -0.00399 0.01477 0.04259 -0.00118 0.11526 25 4XX -0.01498 -0.00553 0.01553 -0.00255 0.00196 26 4YY -0.01587 -0.00305 -0.01345 0.00257 -0.00458 27 4ZZ -0.01012 -0.01614 0.00511 -0.00075 -0.00261 28 4XY -0.00008 0.00034 -0.00241 -0.01130 -0.00121 29 4XZ -0.00212 0.00588 0.00326 -0.00127 0.01611 30 4YZ 0.00005 -0.00023 -0.00098 -0.00632 -0.00060 31 3 O 1S -0.00364 0.01000 -0.00214 -0.00290 0.01437 32 2S 0.00788 -0.02549 0.00694 0.00294 -0.02689 33 2PX 0.01076 -0.00885 -0.14637 0.00873 0.23508 34 2PY -0.00063 0.00599 0.01999 -0.02087 -0.03986 35 2PZ 0.00071 0.00465 0.02185 -0.00236 -0.08579 36 3S 0.03730 -0.07237 -0.02735 0.02978 -0.05530 37 3PX -0.00676 0.01647 -0.08245 0.00514 0.16758 38 3PY 0.00102 0.00217 0.01332 -0.01613 -0.03721 39 3PZ 0.00500 -0.00716 -0.00640 -0.00389 -0.06812 40 4XX -0.00380 0.00640 -0.00010 -0.00277 -0.00436 41 4YY 0.00005 -0.00084 0.00008 -0.00169 0.00176 42 4ZZ -0.00169 0.00112 0.00677 -0.00171 0.00402 43 4XY 0.00083 -0.00113 -0.00646 -0.00766 0.01053 44 4XZ 0.00383 -0.00733 -0.01283 0.00175 0.00140 45 4YZ -0.00053 0.00129 0.00217 0.00311 -0.00462 46 4 H 1S 0.00072 -0.00097 -0.01197 -0.01844 0.02923 47 2S -0.00276 0.00757 -0.00054 -0.02387 0.01921 48 5 C 1S 0.01242 -0.02292 0.02604 -0.05808 0.00820 49 2S -0.02441 0.04134 -0.05178 0.11543 -0.01555 50 2PX -0.03779 0.08112 -0.03863 0.14153 -0.04104 51 2PY 0.06705 -0.14227 0.12354 -0.25909 0.03546 52 2PZ -0.00275 0.00533 -0.03857 0.02542 0.04870 53 3S 0.00780 -0.00664 -0.04686 0.10397 -0.01683 54 3PX -0.00417 0.01815 -0.01722 0.06017 -0.02220 55 3PY 0.01323 -0.03343 0.04888 -0.10487 0.02027 56 3PZ -0.00088 0.00058 -0.01681 0.00703 0.03165 57 4XX 0.00122 -0.00301 0.00649 -0.00129 0.00205 58 4YY -0.00587 0.01062 -0.00850 0.00216 -0.00428 59 4ZZ 0.00250 -0.00590 0.00442 -0.00725 0.00324 60 4XY 0.00401 -0.00819 0.00016 -0.01229 -0.00026 61 4XZ -0.00094 0.00207 0.00391 0.00128 0.00233 62 4YZ 0.00159 -0.00308 -0.00092 -0.00312 -0.00614 63 6 H 1S 0.01249 -0.03124 -0.00725 -0.02306 0.02690 64 2S 0.01724 -0.03659 0.00796 -0.03415 0.00499 65 7 H 1S 0.00736 -0.01926 0.00897 -0.04233 -0.00987 66 2S 0.00619 -0.01630 0.00030 -0.06778 -0.01700 67 8 H 1S 0.00714 -0.01912 0.03430 -0.02400 0.00132 68 2S 0.00874 -0.01847 0.04910 -0.03274 0.02514 69 9 C 1S 0.01260 -0.02357 0.03188 0.05377 0.01129 70 2S -0.02488 0.04299 -0.06381 -0.10798 -0.02312 71 2PX -0.04523 0.09870 -0.06689 -0.15874 -0.05484 72 2PY -0.06308 0.13777 -0.14392 -0.22493 -0.04532 73 2PZ -0.00554 0.01113 -0.04929 -0.03305 0.04897 74 3S 0.00585 -0.00128 -0.04171 -0.08569 -0.03385 75 3PX -0.00634 0.02421 -0.02521 -0.06193 -0.02465 76 3PY -0.01310 0.03392 -0.05300 -0.08675 -0.02259 77 3PZ -0.00221 0.00314 -0.01704 -0.01029 0.01613 78 4XX 0.00047 -0.00144 0.00656 -0.00137 0.00159 79 4YY -0.00499 0.00894 -0.00795 0.00076 -0.00520 80 4ZZ 0.00241 -0.00583 0.00482 0.00644 0.00408 81 4XY -0.00473 0.00978 -0.00369 -0.01183 -0.00108 82 4XZ -0.00146 0.00320 0.00357 -0.00314 0.00249 83 4YZ -0.00196 0.00390 -0.00058 -0.00356 0.00478 84 10 H 1S 0.00663 -0.01897 0.01718 0.03766 -0.01143 85 2S 0.00606 -0.01759 0.00882 0.06307 -0.00877 86 11 H 1S 0.01293 -0.03307 -0.00687 0.02481 0.03086 87 2S 0.01800 -0.03893 0.00730 0.03910 0.01869 88 12 H 1S 0.00735 -0.01962 0.03562 0.01990 0.00173 89 2S 0.00873 -0.01864 0.05296 0.02549 0.02051 90 13 H 1S 0.00854 -0.02389 -0.02985 -0.01657 -0.02536 91 2S 0.00817 -0.02034 -0.03927 -0.03714 -0.03480 92 14 H 1S 0.00839 -0.02320 -0.02494 0.02014 -0.02820 93 2S 0.00853 -0.02070 -0.03123 0.04105 -0.03647 21 22 23 24 25 21 3S 0.33157 22 3PX -0.01261 0.03494 23 3PY 0.00484 0.01085 0.06441 24 3PZ 0.01136 0.00444 -0.00431 0.05111 25 4XX -0.00818 0.00219 -0.00023 0.00070 0.00198 26 4YY -0.00170 -0.00192 -0.00006 -0.00153 -0.00110 27 4ZZ -0.01195 0.00193 0.00030 -0.00166 0.00040 28 4XY -0.00053 -0.00073 -0.00298 -0.00037 -0.00001 29 4XZ 0.00603 0.00036 -0.00163 0.00564 -0.00041 30 4YZ -0.00001 -0.00052 -0.00271 -0.00033 -0.00002 31 3 O 1S 0.01620 0.00578 -0.00094 -0.00287 -0.00138 32 2S -0.04179 -0.01227 -0.00170 0.01097 0.00455 33 2PX -0.00217 -0.06518 -0.03856 0.10712 -0.01264 34 2PY -0.03711 0.01230 0.00555 -0.01552 0.00438 35 2PZ -0.07733 -0.02670 -0.01471 -0.02812 0.01643 36 3S -0.06635 -0.02233 0.00973 0.00411 0.00413 37 3PX 0.02036 -0.03829 -0.02627 0.07472 -0.00868 38 3PY -0.02670 0.00720 0.00325 -0.01490 0.00374 39 3PZ -0.05408 -0.02053 -0.00876 -0.02172 0.00943 40 4XX 0.00727 0.00085 -0.00046 -0.00205 -0.00022 41 4YY -0.00251 0.00099 -0.00001 0.00091 -0.00021 42 4ZZ -0.00335 -0.00056 -0.00167 0.00156 0.00100 43 4XY -0.00074 -0.00313 -0.00466 0.00500 -0.00053 44 4XZ -0.00527 -0.00388 -0.00086 0.00050 -0.00077 45 4YZ -0.00302 -0.00053 0.00065 -0.00205 0.00078 46 4 H 1S -0.00722 0.00078 -0.00404 0.01645 -0.00243 47 2S 0.00626 0.00430 -0.00706 0.00624 -0.00197 48 5 C 1S 0.00510 -0.00058 -0.00499 0.00073 0.00133 49 2S 0.00278 -0.00337 0.02329 -0.00274 -0.00352 50 2PX 0.08002 0.01762 0.06460 -0.01653 -0.01247 51 2PY -0.16428 0.03967 -0.08807 0.01273 0.00457 52 2PZ -0.00124 -0.01664 0.00521 0.02852 0.00013 53 3S -0.04495 -0.00155 0.01449 -0.00342 -0.00388 54 3PX 0.01804 0.00961 0.02841 -0.00889 -0.00598 55 3PY -0.04180 0.01594 -0.03438 0.00790 0.00147 56 3PZ -0.00083 -0.00840 -0.00148 0.01636 -0.00017 57 4XX -0.00433 0.00191 -0.00031 0.00079 0.00033 58 4YY 0.01074 -0.00162 0.00137 -0.00145 -0.00067 59 4ZZ -0.00604 -0.00000 -0.00344 0.00120 0.00065 60 4XY -0.00886 0.00056 -0.00442 -0.00001 -0.00012 61 4XZ 0.00228 0.00146 0.00056 0.00050 -0.00016 62 4YZ -0.00317 0.00016 -0.00082 -0.00264 0.00006 63 6 H 1S -0.04937 -0.01174 -0.02086 0.01571 0.00487 64 2S -0.04356 -0.00478 -0.01480 0.00436 0.00468 65 7 H 1S -0.04365 0.01965 -0.01414 -0.00270 -0.00452 66 2S -0.02854 0.00988 -0.01989 -0.00617 -0.00274 67 8 H 1S -0.03033 0.00716 -0.01763 -0.00315 0.00315 68 2S -0.01892 0.00959 -0.01517 0.00647 0.00300 69 9 C 1S 0.00497 0.00163 0.00613 0.00197 0.00032 70 2S 0.00216 -0.00993 -0.02559 -0.00651 -0.00167 71 2PX 0.10222 -0.00467 -0.07667 -0.02537 -0.01308 72 2PY 0.14856 -0.05740 -0.07682 -0.01301 -0.00051 73 2PZ 0.00734 -0.02311 -0.00454 0.03571 -0.00008 74 3S -0.04545 0.00051 -0.01384 -0.01120 -0.00104 75 3PX 0.02713 0.00085 -0.03127 -0.01163 -0.00622 76 3PY 0.03850 -0.02149 -0.02780 -0.00709 0.00054 77 3PZ -0.00177 -0.00789 0.00116 0.01334 0.00035 78 4XX -0.00216 0.00197 -0.00019 0.00050 0.00029 79 4YY 0.00914 -0.00156 -0.00077 -0.00209 -0.00074 80 4ZZ -0.00631 0.00070 0.00344 0.00181 0.00070 81 4XY 0.01013 -0.00193 -0.00370 -0.00011 0.00013 82 4XZ 0.00317 0.00109 -0.00175 0.00023 -0.00004 83 4YZ 0.00384 -0.00052 -0.00161 0.00219 -0.00015 84 10 H 1S -0.03669 0.02186 0.00807 -0.00780 -0.00550 85 2S -0.02087 0.01281 0.01552 -0.00597 -0.00415 86 11 H 1S -0.05122 -0.00731 0.02568 0.02198 0.00492 87 2S -0.04197 -0.00262 0.02418 0.01348 0.00395 88 12 H 1S -0.03388 0.01122 0.01514 -0.00522 0.00449 89 2S -0.02252 0.01420 0.01272 0.00312 0.00386 90 13 H 1S -0.03170 -0.01550 -0.01260 -0.02112 0.00020 91 2S -0.01564 -0.01127 -0.01694 -0.01803 -0.00203 92 14 H 1S -0.02689 -0.00373 0.01342 -0.02135 -0.00015 93 2S -0.02004 -0.00229 0.01950 -0.01827 -0.00154 26 27 28 29 30 26 4YY 0.00163 27 4ZZ -0.00013 0.00116 28 4XY 0.00002 -0.00005 0.00126 29 4XZ -0.00011 -0.00028 0.00003 0.00216 30 4YZ 0.00000 0.00005 0.00015 -0.00004 0.00083 31 3 O 1S 0.00144 -0.00123 0.00126 0.00390 -0.00090 32 2S -0.00279 0.00367 -0.00291 -0.00871 0.00214 33 2PX 0.01095 -0.00905 0.00126 0.02709 -0.00073 34 2PY -0.00169 -0.00058 0.00902 -0.00282 -0.00677 35 2PZ -0.00177 -0.01042 0.00077 -0.00849 -0.00063 36 3S -0.00288 0.00672 -0.00463 -0.01480 0.00354 37 3PX 0.00689 -0.00684 0.00052 0.01974 -0.00024 38 3PY -0.00136 -0.00053 0.00513 -0.00306 -0.00438 39 3PZ -0.00040 -0.00590 0.00101 -0.00690 -0.00063 40 4XX -0.00004 -0.00006 -0.00009 -0.00016 0.00017 41 4YY 0.00014 0.00010 0.00060 0.00034 -0.00049 42 4ZZ -0.00039 -0.00042 -0.00021 0.00032 0.00005 43 4XY 0.00042 -0.00028 0.00016 0.00114 0.00018 44 4XZ 0.00079 -0.00004 0.00009 0.00060 -0.00000 45 4YZ -0.00013 -0.00053 0.00045 -0.00035 -0.00007 46 4 H 1S 0.00078 0.00113 0.00345 0.00298 -0.00271 47 2S 0.00096 -0.00016 0.00161 0.00318 -0.00140 48 5 C 1S -0.00522 0.00187 0.00432 -0.00005 0.00138 49 2S 0.00841 -0.00413 -0.00792 0.00004 -0.00257 50 2PX 0.01011 -0.00500 0.00563 -0.00038 -0.00266 51 2PY 0.00131 0.00622 0.00854 -0.00062 0.00362 52 2PZ 0.00231 -0.00258 -0.00155 -0.00882 0.01142 53 3S 0.01041 -0.00293 -0.00936 -0.00050 -0.00249 54 3PX 0.00536 -0.00152 0.00273 -0.00079 -0.00140 55 3PY 0.00005 0.00171 0.00386 0.00031 0.00148 56 3PZ 0.00114 -0.00115 -0.00112 -0.00319 0.00677 57 4XX -0.00010 0.00014 0.00009 -0.00011 0.00008 58 4YY 0.00041 -0.00054 0.00038 -0.00008 0.00002 59 4ZZ -0.00047 0.00035 -0.00032 0.00019 0.00000 60 4XY 0.00045 0.00024 0.00048 -0.00005 0.00016 61 4XZ -0.00008 -0.00001 0.00013 0.00086 -0.00061 62 4YZ 0.00008 0.00018 0.00012 -0.00038 0.00005 63 6 H 1S -0.00036 0.00027 -0.00531 -0.00501 0.00579 64 2S -0.00202 0.00161 -0.00192 -0.00527 0.00391 65 7 H 1S 0.00822 -0.00080 0.00419 -0.00095 0.00053 66 2S 0.00464 -0.00019 0.00556 -0.00115 0.00099 67 8 H 1S -0.00191 0.00178 -0.00355 0.00603 -0.00607 68 2S -0.00354 0.00218 -0.00121 0.00589 -0.00327 69 9 C 1S -0.00421 0.00176 -0.00499 -0.00050 -0.00168 70 2S 0.00661 -0.00394 0.00907 0.00088 0.00319 71 2PX 0.01058 -0.00540 -0.00201 -0.00031 0.00378 72 2PY -0.00557 -0.00484 0.00881 0.00219 0.00327 73 2PZ 0.00245 -0.00355 0.00270 -0.00995 -0.01015 74 3S 0.00738 -0.00218 0.01074 -0.00119 0.00266 75 3PX 0.00538 -0.00150 -0.00100 -0.00069 0.00160 76 3PY -0.00250 -0.00089 0.00422 0.00025 0.00131 77 3PZ 0.00126 -0.00167 0.00140 -0.00504 -0.00581 78 4XX -0.00017 0.00014 -0.00010 -0.00005 0.00003 79 4YY 0.00056 -0.00047 -0.00029 -0.00011 0.00005 80 4ZZ -0.00051 0.00031 0.00018 0.00007 -0.00016 81 4XY -0.00051 -0.00028 0.00040 -0.00002 0.00002 82 4XZ -0.00024 -0.00000 -0.00007 0.00100 0.00056 83 4YZ 0.00003 -0.00024 0.00003 0.00024 -0.00001 84 10 H 1S 0.00939 -0.00098 -0.00258 -0.00075 0.00097 85 2S 0.00587 -0.00024 -0.00413 -0.00074 0.00009 86 11 H 1S -0.00039 -0.00022 0.00463 -0.00571 -0.00568 87 2S -0.00167 0.00131 0.00128 -0.00522 -0.00426 88 12 H 1S -0.00343 0.00219 0.00284 0.00676 0.00507 89 2S -0.00423 0.00237 0.00013 0.00579 0.00259 90 13 H 1S -0.00030 0.00260 0.00593 0.00128 0.00338 91 2S 0.00145 0.00205 0.00401 -0.00142 0.00293 92 14 H 1S 0.00129 0.00189 -0.00607 0.00074 -0.00369 93 2S 0.00255 0.00093 -0.00319 -0.00181 -0.00260 31 32 33 34 35 31 3 O 1S 2.07618 32 2S -0.18379 0.52977 33 2PX -0.00190 0.01701 0.71605 34 2PY 0.03554 -0.07852 -0.03599 0.70112 35 2PZ 0.02327 -0.04770 0.04757 0.05300 0.60315 36 3S -0.24156 0.59198 -0.05411 -0.20334 -0.10460 37 3PX 0.00432 -0.00130 0.48440 -0.04781 0.03227 38 3PY 0.02519 -0.05909 -0.04351 0.43572 0.05915 39 3PZ 0.00959 -0.01960 0.01952 0.06615 0.35847 40 4XX -0.01556 -0.00122 -0.00982 -0.01012 -0.00444 41 4YY -0.01625 0.00023 0.00791 0.04886 -0.00779 42 4ZZ -0.01778 0.00359 0.00899 -0.00916 0.02451 43 4XY -0.00291 0.00713 0.03141 -0.00136 -0.00119 44 4XZ 0.00300 -0.00637 0.02098 -0.00311 0.00008 45 4YZ 0.00580 -0.01318 -0.00151 0.01314 0.02857 46 4 H 1S -0.03372 0.07792 0.08226 0.28993 -0.10092 47 2S 0.01411 -0.03624 0.03855 0.11666 -0.03782 48 5 C 1S -0.00062 0.00139 -0.00896 0.00861 -0.00132 49 2S 0.00111 -0.00276 0.02167 -0.02116 0.00438 50 2PX 0.00554 -0.01266 0.04514 -0.03676 -0.00849 51 2PY 0.00054 0.00303 -0.03102 0.01225 -0.00264 52 2PZ -0.00700 0.01313 -0.04293 0.01681 0.01004 53 3S -0.00124 0.00513 0.04579 -0.02641 0.02236 54 3PX 0.00027 -0.00058 0.01778 -0.01507 -0.01056 55 3PY 0.00098 -0.00190 -0.01388 -0.00430 -0.00968 56 3PZ -0.00390 0.00735 -0.00615 -0.01946 0.00080 57 4XX -0.00020 0.00053 -0.00344 0.00183 0.00142 58 4YY 0.00004 -0.00007 0.00241 -0.00158 0.00130 59 4ZZ -0.00032 0.00091 -0.00069 0.00037 -0.00049 60 4XY 0.00012 -0.00005 0.00279 -0.00121 -0.00019 61 4XZ 0.00063 -0.00104 0.00856 -0.00387 -0.00228 62 4YZ -0.00019 0.00045 -0.00649 0.00183 0.00181 63 6 H 1S -0.00533 0.01077 -0.05412 0.02612 0.01366 64 2S -0.00351 0.00625 -0.07879 0.04436 0.00745 65 7 H 1S 0.00245 -0.00382 0.01454 -0.01712 -0.00008 66 2S 0.00202 -0.00245 0.00578 0.00651 0.00882 67 8 H 1S 0.00268 -0.00415 0.02824 -0.00978 -0.00745 68 2S 0.00035 0.00104 0.02920 -0.02108 -0.02428 69 9 C 1S -0.00216 0.00466 -0.00866 -0.00697 -0.00337 70 2S 0.00504 -0.01066 0.02152 0.01392 0.01090 71 2PX 0.01108 -0.02380 0.04304 0.01899 -0.00109 72 2PY 0.00329 -0.00719 0.02166 0.01103 0.00982 73 2PZ -0.00826 0.01429 -0.04000 0.00006 0.00967 74 3S 0.00528 -0.01270 -0.00216 0.05095 0.01710 75 3PX 0.00195 -0.00549 0.01485 0.00894 -0.01340 76 3PY -0.00097 0.00180 -0.00094 0.00560 0.00262 77 3PZ 0.00145 -0.00398 -0.02880 0.02247 0.01597 78 4XX -0.00064 0.00143 -0.00429 -0.00127 -0.00003 79 4YY 0.00039 -0.00084 0.00220 0.00155 0.00167 80 4ZZ -0.00043 0.00125 -0.00164 -0.00110 -0.00057 81 4XY -0.00018 0.00027 -0.00375 0.00072 -0.00014 82 4XZ 0.00115 -0.00215 0.00870 0.00091 -0.00151 83 4YZ 0.00032 -0.00073 0.00535 -0.00053 -0.00124 84 10 H 1S 0.00431 -0.00893 0.01907 0.00579 0.00111 85 2S -0.00092 0.00187 0.01636 -0.01275 -0.00248 86 11 H 1S -0.00843 0.01632 -0.05162 -0.00470 0.00965 87 2S -0.01080 0.02073 -0.06314 -0.02037 -0.00722 88 12 H 1S 0.00303 -0.00444 0.02504 -0.00113 -0.00562 89 2S 0.00262 -0.00325 0.01867 -0.00087 -0.01647 90 13 H 1S 0.00032 -0.00474 -0.03252 -0.03674 -0.04062 91 2S -0.00607 0.01112 -0.03718 -0.04620 -0.05076 92 14 H 1S 0.00937 -0.02179 -0.03182 0.04060 -0.01879 93 2S 0.00702 -0.01600 -0.02665 0.05502 -0.00725 36 37 38 39 40 36 3S 0.71853 37 3PX -0.05376 0.33233 38 3PY -0.13628 -0.04423 0.27364 39 3PZ -0.05087 0.00975 0.05712 0.21770 40 4XX 0.00070 -0.00566 -0.00611 -0.00315 0.00066 41 4YY -0.00865 0.00365 0.02943 -0.00223 -0.00066 42 4ZZ 0.00100 0.00666 -0.00486 0.01316 -0.00005 43 4XY 0.00445 0.02106 -0.00197 -0.00090 -0.00040 44 4XZ -0.00677 0.01343 -0.00237 0.00020 -0.00034 45 4YZ -0.01773 -0.00101 0.00917 0.01720 -0.00031 46 4 H 1S 0.03059 0.04300 0.17020 -0.04412 -0.00512 47 2S -0.06795 0.02403 0.06987 -0.01863 -0.00155 48 5 C 1S 0.00115 -0.00604 0.00603 -0.00138 -0.00045 49 2S -0.00133 0.01404 -0.01439 0.00355 0.00050 50 2PX -0.03541 0.03782 -0.02887 -0.00811 0.00232 51 2PY -0.01637 -0.02373 0.00579 -0.00258 -0.00052 52 2PZ 0.04716 -0.04115 0.01356 0.01442 -0.00212 53 3S 0.00554 0.02818 -0.01655 0.01468 -0.00046 54 3PX -0.00893 0.01375 -0.01217 -0.00676 0.00081 55 3PY -0.00982 -0.00863 -0.00401 -0.00717 0.00040 56 3PZ 0.02567 -0.00847 -0.01132 0.00239 -0.00074 57 4XX 0.00009 -0.00234 0.00113 0.00072 -0.00007 58 4YY -0.00094 0.00197 -0.00108 0.00090 0.00023 59 4ZZ 0.00164 -0.00066 0.00040 -0.00040 -0.00012 60 4XY -0.00055 0.00143 -0.00090 0.00011 -0.00004 61 4XZ -0.00365 0.00686 -0.00299 -0.00233 0.00009 62 4YZ 0.00076 -0.00466 0.00144 0.00148 0.00008 63 6 H 1S 0.03615 -0.04626 0.02053 0.01442 -0.00175 64 2S 0.02552 -0.06162 0.03191 0.01073 -0.00129 65 7 H 1S -0.02012 0.01007 -0.01414 -0.00027 0.00090 66 2S -0.01707 0.00304 0.00204 0.00660 0.00055 67 8 H 1S -0.01728 0.02412 -0.00738 -0.00936 0.00035 68 2S -0.00782 0.02523 -0.01560 -0.02059 0.00023 69 9 C 1S 0.00933 -0.00630 -0.00443 -0.00330 -0.00054 70 2S -0.02037 0.01457 0.00870 0.00868 0.00078 71 2PX -0.06683 0.03813 0.01036 -0.00128 0.00382 72 2PY -0.01474 0.01444 0.00787 0.01264 0.00351 73 2PZ 0.05782 -0.04224 0.00412 0.01571 -0.00255 74 3S -0.02313 -0.00480 0.03125 0.01506 -0.00033 75 3PX -0.02075 0.01273 0.00409 -0.00775 0.00138 76 3PY 0.00271 -0.00238 0.00387 0.00510 0.00110 77 3PZ 0.01068 -0.02697 0.01689 0.01487 -0.00145 78 4XX 0.00136 -0.00261 -0.00068 -0.00036 0.00005 79 4YY -0.00238 0.00185 0.00098 0.00118 0.00019 80 4ZZ 0.00323 -0.00153 -0.00068 -0.00039 -0.00021 81 4XY -0.00004 -0.00234 0.00059 0.00014 0.00026 82 4XZ -0.00637 0.00705 0.00012 -0.00174 0.00011 83 4YZ -0.00148 0.00379 -0.00054 -0.00091 -0.00002 84 10 H 1S -0.02400 0.01619 0.00255 -0.00209 -0.00020 85 2S -0.00241 0.01313 -0.00864 -0.00383 -0.00018 86 11 H 1S 0.05508 -0.04632 0.00029 0.01165 -0.00250 87 2S 0.05831 -0.05130 -0.01016 -0.00039 -0.00152 88 12 H 1S -0.01891 0.02250 -0.00288 -0.00845 0.00018 89 2S -0.01587 0.01777 -0.00259 -0.01514 -0.00004 90 13 H 1S 0.00798 -0.02700 -0.03101 -0.03015 -0.00032 91 2S 0.03318 -0.02835 -0.03415 -0.03101 0.00101 92 14 H 1S -0.04391 -0.02973 0.03467 -0.01161 -0.00098 93 2S -0.02600 -0.02475 0.03976 -0.00003 -0.00091 41 42 43 44 45 41 4YY 0.00403 42 4ZZ -0.00083 0.00186 43 4XY 0.00049 0.00034 0.00163 44 4XZ 0.00003 0.00000 0.00082 0.00118 45 4YZ 0.00020 0.00081 -0.00038 0.00001 0.00202 46 4 H 1S 0.02539 -0.00685 0.00577 0.00023 -0.00301 47 2S 0.00984 -0.00276 0.00196 0.00090 -0.00039 48 5 C 1S 0.00024 0.00004 0.00046 -0.00065 -0.00006 49 2S -0.00093 -0.00028 -0.00082 0.00143 -0.00001 50 2PX -0.00035 -0.00208 -0.00213 0.00244 0.00024 51 2PY 0.00231 0.00199 0.00281 -0.00143 -0.00141 52 2PZ -0.00086 -0.00149 -0.00045 -0.00046 0.00035 53 3S -0.00080 0.00071 0.00068 0.00293 -0.00023 54 3PX 0.00025 -0.00132 -0.00096 0.00146 -0.00047 55 3PY 0.00029 0.00058 0.00096 -0.00110 -0.00088 56 3PZ -0.00209 -0.00015 0.00067 0.00022 -0.00036 57 4XX 0.00009 0.00011 -0.00012 -0.00021 0.00013 58 4YY -0.00010 -0.00009 -0.00001 0.00011 0.00005 59 4ZZ -0.00001 0.00016 0.00017 -0.00010 -0.00009 60 4XY 0.00006 0.00003 0.00030 0.00025 -0.00015 61 4XZ -0.00003 0.00016 0.00024 0.00010 -0.00009 62 4YZ 0.00004 -0.00007 -0.00024 -0.00006 0.00009 63 6 H 1S -0.00011 0.00001 -0.00033 -0.00136 0.00033 64 2S 0.00116 -0.00079 -0.00183 -0.00203 0.00063 65 7 H 1S 0.00051 -0.00007 0.00066 0.00126 -0.00060 66 2S 0.00137 -0.00005 0.00077 0.00089 0.00022 67 8 H 1S 0.00027 0.00177 0.00128 -0.00018 -0.00057 68 2S -0.00036 0.00145 0.00169 -0.00054 -0.00132 69 9 C 1S -0.00085 0.00012 -0.00097 -0.00050 -0.00023 70 2S 0.00127 -0.00050 0.00227 0.00119 0.00078 71 2PX 0.00306 -0.00240 0.00551 0.00156 -0.00040 72 2PY -0.00054 0.00012 0.00386 0.00025 -0.00070 73 2PZ -0.00220 -0.00165 -0.00243 -0.00034 0.00030 74 3S 0.00377 -0.00138 0.00071 0.00116 0.00228 75 3PX 0.00172 -0.00177 0.00229 0.00098 -0.00059 76 3PY -0.00017 -0.00005 0.00104 0.00019 -0.00030 77 3PZ 0.00023 -0.00073 -0.00193 -0.00040 0.00106 78 4XX -0.00011 0.00012 -0.00014 -0.00028 -0.00007 79 4YY 0.00012 -0.00015 0.00012 0.00013 0.00012 80 4ZZ -0.00013 0.00014 -0.00023 -0.00009 -0.00001 81 4XY -0.00008 0.00001 -0.00002 -0.00028 -0.00007 82 4XZ 0.00029 0.00020 0.00049 0.00005 -0.00011 83 4YZ 0.00004 0.00004 0.00029 0.00005 -0.00009 84 10 H 1S 0.00185 -0.00113 0.00086 0.00135 0.00066 85 2S 0.00013 -0.00068 0.00029 0.00126 -0.00005 86 11 H 1S -0.00220 -0.00022 -0.00377 -0.00087 0.00072 87 2S -0.00294 -0.00058 -0.00394 -0.00122 -0.00036 88 12 H 1S 0.00081 0.00187 0.00086 -0.00015 -0.00013 89 2S 0.00086 0.00152 0.00055 -0.00076 -0.00088 90 13 H 1S -0.00349 0.00062 -0.00076 0.00307 0.00334 91 2S -0.00339 -0.00206 -0.00048 0.00169 0.00021 92 14 H 1S 0.00338 0.00251 -0.00210 0.00209 -0.00551 93 2S 0.00408 -0.00067 -0.00210 0.00143 -0.00221 46 47 48 49 50 46 4 H 1S 0.18148 47 2S 0.06177 0.03149 48 5 C 1S 0.00287 0.00034 2.05088 49 2S -0.00771 -0.00110 -0.05220 0.29738 50 2PX -0.00777 0.00700 0.00530 -0.00794 0.41265 51 2PY 0.01118 0.01982 -0.00866 0.01175 0.02167 52 2PZ -0.00029 -0.01020 0.00168 -0.00381 0.00241 53 3S -0.00767 -0.00074 -0.18798 0.29180 -0.02492 54 3PX -0.00041 0.00442 -0.00006 -0.00124 0.19449 55 3PY 0.00130 0.00747 0.00053 0.00308 0.02141 56 3PZ -0.00960 -0.00836 0.00115 -0.00395 -0.00580 57 4XX 0.00022 0.00011 -0.01866 -0.00031 0.00055 58 4YY -0.00051 0.00007 -0.01684 -0.00366 0.01701 59 4ZZ 0.00027 -0.00021 -0.01922 0.00092 -0.02043 60 4XY 0.00037 0.00107 -0.00163 0.00320 0.00534 61 4XZ -0.00013 0.00070 -0.00001 0.00011 0.00485 62 4YZ -0.00029 -0.00008 -0.00015 0.00024 0.00064 63 6 H 1S 0.00161 -0.00707 -0.05341 0.10123 -0.17508 64 2S 0.00710 -0.00339 -0.00521 0.01971 -0.11888 65 7 H 1S -0.00056 0.01196 -0.05473 0.10394 0.17606 66 2S 0.00591 0.01097 -0.00715 0.02264 0.13289 67 8 H 1S 0.00090 0.00407 -0.05526 0.10607 -0.13637 68 2S -0.00007 0.00213 -0.00610 0.02202 -0.09587 69 9 C 1S -0.00359 -0.00276 -0.00372 0.00662 -0.00229 70 2S 0.00685 0.00539 0.00668 -0.01519 0.00287 71 2PX 0.01753 0.01938 -0.00093 0.00084 -0.00714 72 2PY 0.00836 0.01058 0.01490 -0.03203 -0.00396 73 2PZ -0.00730 -0.00966 -0.00067 0.00194 0.00414 74 3S 0.01800 0.00909 0.01165 -0.01718 0.04283 75 3PX 0.01058 0.00852 -0.00170 0.00284 -0.00148 76 3PY 0.00340 0.00346 0.00779 -0.01362 0.00762 77 3PZ 0.00126 -0.00120 -0.00073 0.00264 0.00709 78 4XX -0.00079 -0.00031 0.00024 -0.00062 -0.00186 79 4YY 0.00061 0.00038 -0.00150 0.00268 0.00169 80 4ZZ -0.00069 -0.00083 0.00013 -0.00061 0.00016 81 4XY 0.00012 0.00042 0.00094 -0.00184 0.00059 82 4XZ 0.00191 0.00167 0.00046 -0.00084 -0.00126 83 4YZ 0.00075 0.00057 0.00014 -0.00025 -0.00059 84 10 H 1S 0.00431 0.00280 -0.00790 0.01603 0.00330 85 2S -0.00279 -0.00233 -0.00855 0.01852 0.00308 86 11 H 1S -0.01210 -0.01324 0.00163 -0.00283 0.00715 87 2S -0.01625 -0.01439 -0.00120 0.00153 -0.00185 88 12 H 1S 0.00328 0.00262 0.00469 -0.00986 -0.00313 89 2S 0.00528 0.00385 0.00167 -0.00426 -0.01246 90 13 H 1S -0.02099 -0.01488 0.00552 -0.01172 -0.02020 91 2S -0.01795 -0.01245 0.00236 -0.00499 -0.00974 92 14 H 1S 0.02146 0.02065 -0.00573 0.01157 0.02033 93 2S 0.02320 0.01448 -0.00637 0.01275 0.03549 51 52 53 54 55 51 2PY 0.37721 52 2PZ 0.00518 0.42404 53 3S 0.03329 -0.00446 0.31133 54 3PX 0.02743 0.00082 -0.00563 0.09361 55 3PY 0.14665 0.00217 0.00611 0.01558 0.05955 56 3PZ 0.00477 0.21517 -0.00285 -0.00332 0.00190 57 4XX 0.00689 0.00266 0.00126 0.00055 0.00260 58 4YY -0.00406 0.00239 -0.00427 0.00754 -0.00065 59 4ZZ 0.00151 -0.00488 0.00344 -0.00944 -0.00016 60 4XY 0.01971 0.00064 0.00441 0.00356 0.00767 61 4XZ -0.00005 -0.02228 -0.00026 0.00214 0.00033 62 4YZ 0.00392 -0.00126 0.00059 0.00061 0.00132 63 6 H 1S 0.02273 0.19827 0.11036 -0.08032 0.00229 64 2S 0.01882 0.13595 0.02455 -0.05398 0.00257 65 7 H 1S 0.20152 0.02066 0.10741 0.09234 0.08339 66 2S 0.15124 0.01531 0.02259 0.06891 0.06328 67 8 H 1S 0.01108 -0.23072 0.11304 -0.06282 -0.00011 68 2S 0.00908 -0.15808 0.02479 -0.04515 0.00170 69 9 C 1S -0.01397 -0.00125 0.01186 -0.00227 -0.00703 70 2S 0.02993 0.00273 -0.01722 0.00323 0.01183 71 2PX 0.00877 0.00377 0.03457 -0.00407 -0.00087 72 2PY 0.05935 0.00201 -0.07550 -0.00980 0.04115 73 2PZ 0.00109 -0.02464 0.00205 0.00834 0.00336 74 3S 0.06766 0.00944 -0.01700 0.02541 0.02500 75 3PX 0.01089 0.00324 0.02130 0.00052 0.00091 76 3PY 0.04163 0.00256 -0.03176 0.00177 0.02322 77 3PZ 0.00083 -0.02723 0.00345 0.00679 0.00104 78 4XX 0.00321 -0.00024 -0.00012 -0.00072 0.00116 79 4YY -0.00846 0.00057 0.00330 0.00034 -0.00337 80 4ZZ 0.00161 -0.00010 -0.00213 0.00022 0.00084 81 4XY 0.00380 -0.00066 -0.00458 -0.00020 0.00270 82 4XZ 0.00183 0.00097 -0.00116 -0.00113 0.00090 83 4YZ 0.00045 0.00159 -0.00035 -0.00042 0.00047 84 10 H 1S -0.03293 0.00416 0.04957 0.00543 -0.02405 85 2S -0.04937 0.00394 0.04204 0.00327 -0.02740 86 11 H 1S 0.00666 -0.01416 -0.01354 0.00849 0.00428 87 2S -0.00054 -0.00516 -0.00549 0.00296 0.00061 88 12 H 1S 0.01838 0.01047 -0.02410 -0.00414 0.00838 89 2S 0.01390 -0.00519 -0.01340 -0.00800 0.00645 90 13 H 1S 0.01198 -0.00578 -0.01932 -0.00947 0.00344 91 2S 0.02435 0.00191 -0.00763 -0.00318 0.00926 92 14 H 1S -0.01849 0.00840 0.02316 0.01545 -0.01302 93 2S -0.02352 0.01552 0.02008 0.02061 -0.01341 56 57 58 59 60 56 3PZ 0.11202 57 4XX 0.00131 0.00040 58 4YY 0.00088 0.00001 0.00123 59 4ZZ -0.00203 0.00018 -0.00081 0.00128 60 4XY 0.00037 0.00028 0.00001 -0.00014 0.00121 61 4XZ -0.01110 -0.00011 0.00004 0.00004 -0.00000 62 4YZ -0.00078 0.00004 0.00001 -0.00003 0.00024 63 6 H 1S 0.10232 0.00181 -0.00739 0.00705 0.00035 64 2S 0.06826 0.00133 -0.00484 0.00442 -0.00014 65 7 H 1S 0.00802 0.00370 0.00455 -0.00726 0.01344 66 2S 0.00550 0.00241 0.00444 -0.00599 0.00983 67 8 H 1S -0.11465 -0.00091 -0.00823 0.01008 -0.00029 68 2S -0.07629 -0.00055 -0.00574 0.00692 -0.00085 69 9 C 1S -0.00118 0.00005 -0.00132 0.00013 -0.00113 70 2S 0.00309 -0.00026 0.00232 -0.00060 0.00218 71 2PX 0.00836 -0.00194 0.00239 0.00005 0.00040 72 2PY -0.00023 -0.00239 0.00780 -0.00174 0.00525 73 2PZ -0.03300 -0.00045 0.00096 0.00010 0.00082 74 3S 0.00363 0.00103 0.00239 -0.00234 0.00435 75 3PX 0.00438 -0.00059 0.00047 0.00011 0.00055 76 3PY 0.00022 -0.00052 0.00302 -0.00107 0.00322 77 3PZ -0.02512 -0.00014 0.00038 -0.00005 0.00034 78 4XX -0.00001 0.00013 -0.00022 0.00015 0.00005 79 4YY 0.00035 -0.00025 0.00034 -0.00017 -0.00037 80 4ZZ -0.00032 0.00015 -0.00017 0.00003 0.00007 81 4XY -0.00069 -0.00007 0.00042 -0.00011 0.00024 82 4XZ 0.00176 0.00002 -0.00003 0.00006 0.00003 83 4YZ 0.00083 -0.00002 0.00006 0.00002 0.00002 84 10 H 1S 0.00614 0.00013 -0.00208 0.00044 -0.00244 85 2S 0.00491 -0.00033 -0.00155 0.00022 -0.00296 86 11 H 1S -0.01971 0.00074 -0.00027 -0.00010 0.00076 87 2S -0.01156 0.00064 -0.00098 0.00032 0.00008 88 12 H 1S 0.01465 0.00099 -0.00068 0.00004 0.00066 89 2S 0.00398 0.00090 -0.00162 0.00090 0.00006 90 13 H 1S 0.00223 0.00024 -0.00052 0.00087 0.00052 91 2S 0.00440 0.00001 0.00008 0.00035 0.00158 92 14 H 1S -0.00073 -0.00107 0.00077 -0.00116 0.00033 93 2S 0.00235 -0.00069 0.00131 -0.00209 -0.00007 61 62 63 64 65 61 4XZ 0.00136 62 4YZ -0.00006 0.00020 63 6 H 1S -0.01279 -0.00024 0.20447 64 2S -0.00922 0.00029 0.12441 0.08629 65 7 H 1S 0.00088 0.00239 -0.01640 -0.02674 0.21050 66 2S 0.00042 0.00206 -0.03144 -0.02301 0.14038 67 8 H 1S 0.01090 0.00031 -0.01508 -0.02898 -0.02406 68 2S 0.00798 -0.00029 -0.02732 -0.02450 -0.03533 69 9 C 1S 0.00023 -0.00034 0.00219 -0.00046 -0.00786 70 2S -0.00039 0.00065 -0.00394 0.00014 0.01547 71 2PX -0.00141 0.00097 0.00576 -0.00496 0.00671 72 2PY -0.00094 0.00149 -0.00945 -0.00312 0.03370 73 2PZ 0.00085 -0.00165 -0.01382 0.00007 0.00386 74 3S -0.00060 0.00144 -0.01414 -0.00236 0.04836 75 3PX -0.00073 0.00054 0.00429 -0.00067 0.00730 76 3PY -0.00047 0.00096 -0.00556 -0.00084 0.02578 77 3PZ 0.00108 -0.00057 -0.01469 -0.00428 0.00354 78 4XX 0.00001 0.00001 0.00079 0.00077 0.00030 79 4YY -0.00009 -0.00001 -0.00006 -0.00090 -0.00226 80 4ZZ 0.00009 -0.00005 -0.00025 0.00035 0.00036 81 4XY 0.00001 0.00005 -0.00113 -0.00035 0.00218 82 4XZ 0.00006 -0.00001 0.00059 -0.00044 0.00013 83 4YZ -0.00001 -0.00012 0.00067 0.00010 0.00006 84 10 H 1S -0.00033 -0.00022 0.00625 -0.00094 -0.01450 85 2S -0.00025 -0.00044 0.00521 -0.00206 -0.02092 86 11 H 1S 0.00076 -0.00078 -0.01009 0.00340 0.00402 87 2S 0.00009 -0.00048 -0.00042 0.00727 -0.00210 88 12 H 1S 0.00026 0.00051 0.00368 0.00141 0.00382 89 2S 0.00104 -0.00000 0.00179 -0.00051 -0.00216 90 13 H 1S 0.00015 0.00071 0.00270 0.00545 -0.00366 91 2S -0.00056 0.00099 0.00510 0.00565 0.00957 92 14 H 1S -0.00170 0.00092 0.00062 0.00406 0.00420 93 2S -0.00169 0.00081 -0.00237 0.00139 0.00798 66 67 68 69 70 66 2S 0.10501 67 8 H 1S -0.03868 0.20716 68 2S -0.03245 0.12709 0.08908 69 9 C 1S -0.00887 0.00426 0.00118 2.05079 70 2S 0.01883 -0.00852 -0.00331 -0.05251 0.29909 71 2PX 0.00651 -0.00441 -0.01403 0.00562 -0.00592 72 2PY 0.05439 -0.01713 -0.01090 0.00944 -0.01377 73 2PZ 0.00348 0.01101 -0.00586 0.00259 -0.00726 74 3S 0.04333 -0.02430 -0.01480 -0.18524 0.28692 75 3PX 0.00455 -0.00198 -0.00659 0.00168 -0.00426 76 3PY 0.03144 -0.01051 -0.00652 0.00082 -0.00600 77 3PZ 0.00273 0.01218 0.00040 -0.00086 -0.00157 78 4XX -0.00003 0.00084 0.00095 -0.01835 -0.00088 79 4YY -0.00198 -0.00068 -0.00170 -0.01719 -0.00287 80 4ZZ 0.00021 0.00022 0.00094 -0.01922 0.00080 81 4XY 0.00307 -0.00068 -0.00039 0.00196 -0.00388 82 4XZ 0.00028 0.00001 0.00117 0.00001 0.00019 83 4YZ 0.00008 -0.00054 -0.00020 0.00026 -0.00048 84 10 H 1S -0.02358 0.00241 -0.00279 -0.05547 0.10705 85 2S -0.02693 0.00243 -0.00285 -0.00760 0.02456 86 11 H 1S 0.00331 0.00521 0.00146 -0.05323 0.09931 87 2S -0.00324 0.00430 0.00093 -0.00396 0.01618 88 12 H 1S 0.00528 -0.00443 0.01055 -0.05547 0.10697 89 2S -0.00216 0.00941 0.01697 -0.00714 0.02398 90 13 H 1S 0.00434 0.00502 0.00812 -0.00547 0.01158 91 2S 0.01156 -0.00080 0.00063 -0.00627 0.01305 92 14 H 1S 0.00092 -0.01233 -0.01761 0.00526 -0.01166 93 2S 0.00373 -0.02009 -0.02271 0.00145 -0.00340 71 72 73 74 75 71 2PX 0.40914 72 2PY -0.03025 0.38407 73 2PZ 0.00016 -0.00713 0.42160 74 3S -0.03210 -0.04117 -0.00357 0.30209 75 3PX 0.18470 -0.03534 0.00557 -0.01180 0.08583 76 3PY -0.03912 0.15695 -0.00575 -0.01097 -0.02535 77 3PZ -0.00125 -0.01252 0.20595 0.00284 0.00230 78 4XX 0.00023 -0.00386 -0.00076 0.00065 0.00030 79 4YY 0.01752 -0.00088 0.00015 -0.00339 0.00769 80 4ZZ -0.02059 0.00057 0.00021 0.00355 -0.00919 81 4XY -0.00154 0.02047 0.00383 -0.00524 -0.00188 82 4XZ 0.00169 0.00451 -0.02252 -0.00090 0.00008 83 4YZ 0.00368 0.00220 0.00433 -0.00134 0.00147 84 10 H 1S 0.15946 -0.21663 -0.01365 0.10905 0.08242 85 2S 0.11006 -0.15364 -0.01000 0.02422 0.05715 86 11 H 1S -0.16148 -0.02584 0.20952 0.11316 -0.06869 87 2S -0.11684 -0.01989 0.15077 0.02684 -0.04864 88 12 H 1S -0.15131 0.02308 -0.22056 0.11099 -0.07263 89 2S -0.10567 0.01379 -0.15279 0.02594 -0.05057 90 13 H 1S 0.02216 0.01540 0.00836 0.01736 0.01647 91 2S 0.03964 0.01971 0.01471 0.01619 0.02269 92 14 H 1S -0.02063 -0.00958 -0.00552 -0.01499 -0.01061 93 2S -0.01056 -0.02344 0.00183 0.00108 -0.00399 76 77 78 79 80 76 3PY 0.06758 77 3PZ -0.00616 0.10283 78 4XX -0.00149 -0.00026 0.00033 79 4YY -0.00183 0.00006 0.00005 0.00120 80 4ZZ 0.00167 0.00017 0.00020 -0.00079 0.00123 81 4XY 0.00828 0.00146 -0.00014 -0.00005 0.00003 82 4XZ 0.00166 -0.01117 0.00003 -0.00000 -0.00008 83 4YZ 0.00041 0.00184 -0.00002 0.00013 -0.00017 84 10 H 1S -0.09848 -0.00174 0.00184 0.00650 -0.00716 85 2S -0.07029 -0.00228 0.00098 0.00528 -0.00535 86 11 H 1S -0.00088 0.10458 -0.00006 -0.00749 0.00878 87 2S -0.00058 0.07423 0.00004 -0.00521 0.00602 88 12 H 1S 0.02022 -0.10707 0.00041 -0.00751 0.00808 89 2S 0.01269 -0.07415 0.00056 -0.00536 0.00546 90 13 H 1S 0.00905 -0.00010 -0.00102 0.00083 -0.00098 91 2S 0.00936 0.00275 -0.00067 0.00130 -0.00188 92 14 H 1S -0.00171 0.00431 0.00002 -0.00030 0.00066 93 2S -0.00753 0.00626 -0.00034 0.00048 0.00020 81 82 83 84 85 81 4XY 0.00125 82 4XZ 0.00004 0.00141 83 4YZ 0.00017 -0.00007 0.00020 84 10 H 1S -0.01292 -0.00106 -0.00023 0.20884 85 2S -0.00880 -0.00092 -0.00020 0.13036 0.09078 86 11 H 1S -0.00028 -0.01252 0.00015 -0.01719 -0.02881 87 2S 0.00033 -0.00932 -0.00004 -0.03120 -0.02395 88 12 H 1S -0.00193 0.01167 -0.00336 -0.02199 -0.03305 89 2S -0.00073 0.00849 -0.00206 -0.03268 -0.02723 90 13 H 1S 0.00004 -0.00169 -0.00037 0.00407 0.00130 91 2S 0.00054 -0.00176 -0.00010 0.00774 0.00311 92 14 H 1S -0.00063 -0.00004 -0.00102 -0.00368 0.00326 93 2S -0.00149 -0.00100 -0.00099 0.00994 0.01035 86 87 88 89 90 86 11 H 1S 0.20536 87 2S 0.13003 0.09288 88 12 H 1S -0.01691 -0.03177 0.20782 89 2S -0.02870 -0.02509 0.12824 0.08869 90 13 H 1S 0.00043 0.00358 -0.01173 -0.01552 0.21108 91 2S -0.00301 0.00041 -0.01996 -0.02066 0.11811 92 14 H 1S 0.00282 0.00469 0.00457 0.00707 -0.03140 93 2S 0.00653 0.00536 -0.00176 -0.00179 -0.03300 91 92 93 91 2S 0.07768 92 14 H 1S -0.03942 0.21050 93 2S -0.02773 0.10985 0.06649 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05240 2 2S -0.01418 0.33520 3 2PX 0.00000 0.00000 0.42335 4 2PY 0.00000 0.00000 0.00000 0.47895 5 2PZ 0.00000 0.00000 -0.00000 -0.00000 0.26957 6 3S -0.03437 0.25433 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09508 0.00000 -0.00000 8 3PY 0.00000 0.00000 -0.00000 0.13001 0.00000 9 3PZ 0.00000 0.00000 -0.00000 0.00000 0.04955 10 4XX -0.00121 -0.00431 0.00000 0.00000 0.00000 11 4YY -0.00166 0.00396 0.00000 0.00000 0.00000 12 4ZZ -0.00115 -0.00564 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 -0.00025 -0.00162 -0.00001 -0.00012 17 2S -0.00026 0.00637 0.03038 0.00012 0.00273 18 2PX -0.00129 0.02419 0.06052 0.00035 0.00753 19 2PY -0.00001 0.00012 0.00044 0.00107 0.00003 20 2PZ -0.00038 0.00700 0.03060 0.00012 0.00031 21 3S 0.00058 -0.00360 0.02943 -0.00001 -0.00123 22 3PX 0.00005 0.00632 0.01104 -0.00010 -0.00022 23 3PY -0.00002 0.00019 -0.00004 -0.00131 0.00008 24 3PZ -0.00019 0.00318 0.01452 0.00005 -0.00133 25 4XX -0.00013 0.00242 0.00165 0.00003 0.00170 26 4YY 0.00000 -0.00050 -0.00115 0.00001 -0.00010 27 4ZZ 0.00000 -0.00009 -0.00051 0.00000 -0.00004 28 4XY -0.00000 0.00002 0.00006 0.00137 0.00000 29 4XZ -0.00008 0.00113 0.00229 0.00001 0.00012 30 4YZ -0.00000 0.00001 0.00001 0.00029 -0.00000 31 3 O 1S -0.00000 0.00002 -0.00001 0.00000 -0.00033 32 2S 0.00000 -0.00070 0.00013 -0.00000 0.00761 33 2PX 0.00000 -0.00003 -0.00059 0.00000 -0.00047 34 2PY -0.00000 0.00001 0.00000 -0.00060 0.00007 35 2PZ -0.00011 0.00813 0.00091 0.00003 0.05285 36 3S 0.00111 -0.01548 0.00074 -0.00010 0.00914 37 3PX 0.00002 -0.00015 -0.00697 0.00000 -0.00099 38 3PY -0.00000 0.00004 0.00001 -0.00503 0.00022 39 3PZ -0.00133 0.01279 0.00192 0.00008 0.06743 40 4XX 0.00000 -0.00014 0.00000 0.00000 -0.00018 41 4YY 0.00000 -0.00009 -0.00001 -0.00000 -0.00032 42 4ZZ -0.00020 0.00353 -0.00001 0.00002 0.00430 43 4XY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 44 4XZ -0.00000 0.00002 0.00142 0.00000 0.00010 45 4YZ -0.00000 0.00002 0.00000 0.00132 0.00013 46 4 H 1S 0.00000 -0.00014 -0.00007 -0.00021 -0.00078 47 2S -0.00001 0.00029 -0.00037 -0.00145 -0.00281 48 5 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 -0.00003 -0.00009 -0.00005 0.00000 50 2PX 0.00000 -0.00013 -0.00022 -0.00014 -0.00001 51 2PY 0.00000 -0.00004 -0.00020 -0.00002 -0.00001 52 2PZ 0.00000 -0.00002 -0.00008 -0.00002 0.00000 53 3S 0.00004 -0.00075 -0.00186 -0.00118 0.00013 54 3PX 0.00008 -0.00170 -0.00188 -0.00135 -0.00025 55 3PY 0.00003 -0.00032 -0.00215 -0.00016 -0.00003 56 3PZ 0.00001 -0.00015 -0.00033 0.00007 0.00001 57 4XX -0.00000 0.00000 0.00002 0.00001 0.00000 58 4YY 0.00000 -0.00000 -0.00001 -0.00000 0.00000 59 4ZZ -0.00000 0.00000 0.00001 0.00000 -0.00000 60 4XY -0.00000 0.00000 0.00002 0.00001 0.00000 61 4XZ -0.00000 0.00000 0.00002 0.00000 -0.00000 62 4YZ -0.00000 0.00000 0.00001 0.00000 -0.00000 63 6 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 64 2S 0.00000 0.00002 -0.00017 -0.00000 0.00000 65 7 H 1S 0.00000 -0.00001 -0.00001 -0.00001 0.00000 66 2S 0.00001 -0.00032 -0.00048 -0.00013 0.00003 67 8 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00000 0.00011 0.00032 0.00007 -0.00002 69 9 C 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 70 2S 0.00000 -0.00003 -0.00011 -0.00004 0.00000 71 2PX 0.00000 -0.00014 -0.00031 -0.00009 -0.00001 72 2PY 0.00000 -0.00002 -0.00014 0.00000 -0.00001 73 2PZ 0.00000 -0.00003 -0.00010 -0.00001 0.00000 74 3S 0.00005 -0.00094 -0.00181 -0.00071 0.00007 75 3PX 0.00009 -0.00192 -0.00219 -0.00103 -0.00040 76 3PY 0.00002 -0.00023 -0.00128 -0.00000 -0.00009 77 3PZ 0.00001 -0.00014 -0.00073 0.00013 -0.00005 78 4XX -0.00000 0.00001 0.00003 0.00000 0.00000 79 4YY 0.00000 -0.00000 -0.00001 -0.00000 0.00000 80 4ZZ -0.00000 0.00000 0.00001 0.00000 -0.00000 81 4XY -0.00000 0.00000 0.00001 0.00000 0.00000 82 4XZ -0.00000 0.00000 0.00003 0.00000 0.00000 83 4YZ -0.00000 0.00000 0.00001 -0.00000 0.00000 84 10 H 1S 0.00000 -0.00001 -0.00001 -0.00001 0.00000 85 2S 0.00001 -0.00032 -0.00046 -0.00006 -0.00003 86 11 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 87 2S 0.00000 -0.00000 -0.00017 -0.00001 0.00000 88 12 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 89 2S -0.00000 0.00011 0.00032 0.00003 -0.00001 90 13 H 1S -0.00205 0.03317 0.01816 0.06894 0.01531 91 2S -0.00075 0.01085 0.00868 0.03087 0.00679 92 14 H 1S -0.00209 0.03548 0.01124 0.07985 0.01169 93 2S -0.00106 0.01589 0.00589 0.03240 0.00378 6 7 8 9 10 6 3S 0.33799 7 3PX 0.00000 0.07106 8 3PY 0.00000 -0.00000 0.11136 9 3PZ 0.00000 -0.00000 0.00000 0.03646 10 4XX -0.00207 0.00000 0.00000 0.00000 0.00153 11 4YY 0.00601 0.00000 0.00000 0.00000 -0.00009 12 4ZZ -0.00789 0.00000 0.00000 0.00000 -0.00033 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 0.00071 -0.00093 0.00000 0.00005 -0.00014 17 2S -0.00132 0.01499 -0.00001 0.00106 0.00273 18 2PX 0.02012 0.01656 0.00007 -0.00073 0.00094 19 2PY 0.00015 0.00025 0.00137 0.00001 0.00005 20 2PZ 0.01037 0.01615 0.00007 -0.00053 0.00208 21 3S -0.02165 0.01459 -0.00035 -0.00188 0.00395 22 3PX 0.00310 0.00155 -0.00021 -0.00152 0.00057 23 3PY 0.00041 0.00007 -0.00229 0.00011 0.00002 24 3PZ 0.00576 0.01053 0.00005 -0.00255 0.00112 25 4XX 0.00220 0.00090 0.00004 0.00021 -0.00015 26 4YY -0.00138 -0.00174 -0.00001 0.00024 -0.00001 27 4ZZ 0.00019 -0.00006 -0.00002 -0.00034 -0.00007 28 4XY 0.00001 0.00001 0.00082 -0.00001 -0.00000 29 4XZ 0.00091 0.00033 0.00001 0.00000 0.00022 30 4YZ 0.00000 0.00000 0.00016 0.00000 -0.00000 31 3 O 1S 0.00084 -0.00002 -0.00000 0.00037 0.00000 32 2S -0.01276 0.00014 0.00003 -0.00471 -0.00009 33 2PX -0.00056 -0.00399 0.00000 -0.00081 0.00001 34 2PY -0.00001 0.00000 -0.00000 0.00006 -0.00000 35 2PZ 0.00316 0.00061 -0.00011 0.01627 -0.00040 36 3S -0.05244 0.00073 -0.00001 -0.01718 -0.00095 37 3PX -0.00151 -0.01478 0.00001 -0.00156 -0.00003 38 3PY -0.00005 0.00000 -0.00321 0.00014 -0.00001 39 3PZ -0.00343 0.00128 -0.00017 0.01876 -0.00295 40 4XX -0.00076 -0.00000 0.00001 -0.00053 0.00001 41 4YY -0.00003 -0.00003 0.00000 -0.00002 0.00000 42 4ZZ 0.00373 -0.00001 -0.00000 0.00164 -0.00006 43 4XY -0.00000 -0.00000 -0.00001 -0.00000 0.00000 44 4XZ -0.00003 0.00050 0.00000 -0.00001 -0.00000 45 4YZ 0.00001 0.00000 0.00099 0.00002 -0.00000 46 4 H 1S -0.00032 -0.00053 -0.00097 -0.00177 0.00001 47 2S 0.00374 -0.00075 -0.00236 -0.00099 0.00016 48 5 C 1S 0.00004 0.00007 0.00004 -0.00001 -0.00000 49 2S -0.00069 -0.00093 -0.00069 0.00019 0.00000 50 2PX -0.00213 -0.00172 -0.00053 0.00048 0.00000 51 2PY -0.00059 -0.00213 -0.00012 -0.00012 0.00001 52 2PZ -0.00064 -0.00078 -0.00006 -0.00001 -0.00000 53 3S -0.00215 -0.00312 -0.00291 0.00086 -0.00008 54 3PX -0.00558 -0.00272 -0.00170 0.00057 -0.00003 55 3PY -0.00081 -0.00396 -0.00010 -0.00007 -0.00004 56 3PZ -0.00110 -0.00090 0.00020 -0.00006 0.00001 57 4XX 0.00004 0.00013 0.00007 0.00001 -0.00000 58 4YY -0.00013 -0.00025 -0.00001 0.00002 0.00000 59 4ZZ 0.00010 0.00015 0.00001 -0.00001 -0.00000 60 4XY 0.00001 0.00003 0.00001 -0.00001 0.00000 61 4XZ 0.00005 0.00008 0.00002 -0.00000 0.00000 62 4YZ 0.00002 0.00005 0.00000 -0.00000 0.00000 63 6 H 1S -0.00004 -0.00008 -0.00002 0.00000 -0.00000 64 2S -0.00040 -0.00073 -0.00010 0.00003 -0.00002 65 7 H 1S -0.00043 -0.00014 -0.00021 0.00017 -0.00000 66 2S -0.00176 -0.00098 0.00033 0.00046 -0.00003 67 8 H 1S 0.00011 0.00021 0.00001 -0.00001 0.00000 68 2S 0.00143 0.00202 0.00028 -0.00021 0.00001 69 9 C 1S 0.00004 0.00007 0.00003 -0.00002 -0.00000 70 2S -0.00051 -0.00094 -0.00064 0.00035 0.00000 71 2PX -0.00215 -0.00224 -0.00041 0.00075 0.00001 72 2PY -0.00023 -0.00148 -0.00001 -0.00009 0.00001 73 2PZ -0.00080 -0.00111 -0.00004 0.00002 0.00000 74 3S -0.00284 -0.00297 -0.00244 0.00091 -0.00006 75 3PX -0.00546 -0.00317 -0.00133 0.00083 0.00005 76 3PY -0.00036 -0.00243 0.00003 -0.00026 0.00002 77 3PZ -0.00181 -0.00196 0.00020 -0.00005 -0.00001 78 4XX 0.00004 0.00019 0.00005 -0.00001 0.00000 79 4YY -0.00011 -0.00025 -0.00001 0.00003 0.00000 80 4ZZ 0.00008 0.00015 0.00001 -0.00002 -0.00000 81 4XY -0.00002 -0.00001 0.00000 -0.00002 0.00000 82 4XZ 0.00007 0.00012 0.00001 -0.00000 0.00000 83 4YZ 0.00000 0.00003 -0.00000 -0.00000 0.00000 84 10 H 1S -0.00035 -0.00014 -0.00029 0.00027 -0.00000 85 2S -0.00136 -0.00081 -0.00005 0.00049 -0.00003 86 11 H 1S -0.00009 -0.00017 -0.00002 0.00000 -0.00000 87 2S -0.00063 -0.00082 0.00004 0.00004 -0.00002 88 12 H 1S 0.00011 0.00023 0.00000 -0.00001 -0.00000 89 2S 0.00139 0.00209 0.00016 -0.00021 0.00000 90 13 H 1S 0.05052 0.00845 0.04595 0.00580 -0.00082 91 2S 0.02098 0.00694 0.03124 0.00403 -0.00078 92 14 H 1S 0.04678 0.00591 0.05194 0.00665 -0.00093 93 2S 0.02004 0.00530 0.03318 0.00312 -0.00135 11 12 13 14 15 11 4YY 0.00176 12 4ZZ -0.00042 0.00356 13 4XY -0.00000 -0.00000 0.00106 14 4XZ -0.00000 0.00000 -0.00000 0.00125 15 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00123 16 2 C 1S 0.00000 0.00001 -0.00000 -0.00007 -0.00000 17 2S -0.00043 -0.00042 0.00003 0.00087 0.00001 18 2PX -0.00083 -0.00022 0.00006 0.00207 0.00003 19 2PY 0.00001 -0.00000 0.00154 0.00002 0.00025 20 2PZ -0.00020 -0.00007 0.00003 0.00005 0.00000 21 3S -0.00097 -0.00194 0.00002 0.00031 -0.00000 22 3PX -0.00055 -0.00095 0.00001 0.00018 0.00001 23 3PY -0.00001 0.00002 0.00070 -0.00001 0.00015 24 3PZ -0.00051 -0.00031 0.00001 0.00019 0.00000 25 4XX -0.00006 0.00020 -0.00000 0.00015 0.00000 26 4YY 0.00002 -0.00000 -0.00000 -0.00004 0.00000 27 4ZZ 0.00002 -0.00001 -0.00000 -0.00000 0.00000 28 4XY -0.00000 0.00000 -0.00013 0.00000 -0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00000 0.00000 -0.00003 -0.00000 0.00000 31 3 O 1S 0.00000 -0.00009 0.00000 -0.00000 -0.00000 32 2S -0.00009 0.00287 -0.00000 0.00004 0.00002 33 2PX 0.00001 0.00002 0.00000 0.00144 -0.00000 34 2PY -0.00000 0.00001 0.00000 -0.00000 0.00141 35 2PZ -0.00040 0.00750 -0.00000 0.00004 -0.00002 36 3S -0.00061 0.00583 -0.00000 0.00006 0.00004 37 3PX 0.00006 0.00005 0.00000 0.00274 -0.00000 38 3PY 0.00000 0.00002 -0.00000 -0.00000 0.00269 39 3PZ -0.00268 0.00953 -0.00000 0.00004 -0.00002 40 4XX -0.00000 -0.00002 0.00000 0.00000 0.00000 41 4YY 0.00001 -0.00005 -0.00000 0.00000 0.00000 42 4ZZ -0.00006 0.00051 0.00000 0.00000 0.00000 43 4XY -0.00000 0.00000 0.00001 0.00000 0.00000 44 4XZ -0.00000 0.00001 -0.00000 0.00020 -0.00000 45 4YZ 0.00000 0.00002 0.00000 -0.00000 0.00006 46 4 H 1S 0.00001 -0.00006 -0.00000 0.00001 0.00012 47 2S 0.00013 -0.00058 -0.00000 0.00001 0.00018 48 5 C 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 49 2S 0.00000 0.00000 0.00001 -0.00000 0.00000 50 2PX 0.00001 -0.00000 0.00003 -0.00000 0.00000 51 2PY 0.00000 0.00000 0.00002 -0.00000 0.00000 52 2PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 53 3S 0.00005 0.00005 0.00008 -0.00004 0.00001 54 3PX 0.00012 -0.00006 0.00013 -0.00002 0.00002 55 3PY 0.00004 0.00004 0.00006 -0.00002 0.00001 56 3PZ 0.00001 0.00000 0.00001 0.00001 0.00001 57 4XX -0.00000 0.00000 -0.00000 0.00000 0.00000 58 4YY 0.00000 0.00000 0.00000 -0.00000 0.00000 59 4ZZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 60 4XY -0.00000 -0.00000 0.00000 0.00000 0.00000 61 4XZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 62 4YZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 63 6 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 64 2S 0.00000 0.00001 -0.00001 -0.00000 -0.00000 65 7 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 66 2S 0.00002 0.00001 -0.00003 -0.00000 -0.00000 67 8 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 68 2S -0.00000 -0.00001 -0.00001 0.00000 -0.00000 69 9 C 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 70 2S 0.00000 0.00000 0.00001 -0.00000 0.00000 71 2PX 0.00000 -0.00000 0.00004 -0.00000 0.00001 72 2PY -0.00000 0.00000 0.00001 -0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00001 -0.00000 0.00000 74 3S 0.00002 0.00004 0.00007 -0.00001 -0.00000 75 3PX 0.00007 -0.00008 0.00015 -0.00001 0.00003 76 3PY 0.00000 0.00002 0.00002 -0.00000 0.00000 77 3PZ 0.00001 0.00002 0.00002 -0.00000 0.00000 78 4XX -0.00000 0.00000 -0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00000 0.00000 80 4ZZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 81 4XY -0.00000 -0.00000 0.00000 0.00000 0.00000 82 4XZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 83 4YZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 84 10 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 85 2S 0.00003 -0.00000 -0.00002 -0.00001 0.00000 86 11 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 87 2S 0.00001 0.00001 -0.00001 -0.00000 0.00000 88 12 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 89 2S -0.00000 -0.00001 -0.00001 0.00000 -0.00000 90 13 H 1S 0.00302 -0.00118 0.00209 0.00035 0.00158 91 2S 0.00196 -0.00125 0.00035 0.00003 0.00029 92 14 H 1S 0.00420 -0.00108 0.00137 0.00018 0.00150 93 2S 0.00242 -0.00080 0.00022 0.00001 0.00026 16 17 18 19 20 16 2 C 1S 2.05587 17 2S -0.01658 0.37278 18 2PX 0.00000 0.00000 0.35152 19 2PY 0.00000 0.00000 -0.00000 0.47687 20 2PZ 0.00000 0.00000 -0.00000 0.00000 0.27760 21 3S -0.03646 0.26630 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.05531 -0.00000 -0.00000 23 3PY 0.00000 0.00000 -0.00000 0.09472 0.00000 24 3PZ 0.00000 0.00000 -0.00000 0.00000 0.06567 25 4XX -0.00118 -0.00393 0.00000 0.00000 0.00000 26 4YY -0.00126 -0.00216 0.00000 0.00000 0.00000 27 4ZZ -0.00080 -0.01146 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 O 1S -0.00000 0.00002 -0.00001 0.00000 -0.00004 32 2S 0.00000 -0.00080 0.00037 -0.00001 0.00092 33 2PX -0.00000 0.00036 0.00868 0.00005 0.01111 34 2PY -0.00000 0.00002 0.00012 -0.00028 0.00015 35 2PZ 0.00000 0.00012 0.00103 0.00001 0.00142 36 3S 0.00070 -0.01127 -0.00426 -0.00038 0.00556 37 3PX 0.00033 -0.00468 0.01538 0.00012 0.03226 38 3PY 0.00000 0.00005 0.00032 -0.00177 0.00058 39 3PZ 0.00016 -0.00131 -0.00123 0.00006 0.00084 40 4XX -0.00002 0.00072 -0.00001 0.00004 0.00054 41 4YY 0.00000 -0.00002 0.00000 -0.00000 -0.00005 42 4ZZ -0.00000 0.00007 0.00071 0.00001 -0.00011 43 4XY -0.00000 0.00001 0.00011 0.00039 0.00014 44 4XZ -0.00002 0.00070 0.00169 0.00002 0.00008 45 4YZ -0.00000 0.00001 0.00003 0.00010 0.00002 46 4 H 1S 0.00000 -0.00000 -0.00010 -0.00007 -0.00018 47 2S -0.00003 0.00068 -0.00004 -0.00078 -0.00105 48 5 C 1S 0.00000 -0.00021 -0.00026 -0.00117 -0.00002 49 2S -0.00023 0.00568 0.00472 0.02125 0.00033 50 2PX -0.00038 0.00740 -0.00024 0.01930 0.00064 51 2PY -0.00135 0.02619 0.01685 0.05227 0.00112 52 2PZ -0.00001 0.00011 0.00060 0.00080 0.00341 53 3S 0.00039 -0.00197 0.00477 0.02137 0.00040 54 3PX -0.00021 0.00413 -0.00202 0.00989 0.00042 55 3PY -0.00133 0.01538 0.00804 0.01398 0.00077 56 3PZ -0.00001 0.00003 0.00032 0.00027 0.00615 57 4XX 0.00001 -0.00028 -0.00009 -0.00020 -0.00004 58 4YY -0.00011 0.00220 0.00149 0.00050 0.00017 59 4ZZ 0.00000 -0.00035 -0.00019 -0.00064 0.00001 60 4XY -0.00006 0.00105 0.00000 0.00220 -0.00001 61 4XZ -0.00000 0.00003 -0.00000 0.00003 0.00012 62 4YZ -0.00001 0.00009 -0.00002 0.00013 0.00062 63 6 H 1S 0.00000 -0.00028 0.00009 -0.00030 0.00017 64 2S 0.00027 -0.00427 -0.00062 -0.00277 0.00019 65 7 H 1S 0.00000 -0.00012 0.00000 -0.00060 0.00000 66 2S 0.00008 -0.00165 0.00000 -0.00721 0.00006 67 8 H 1S 0.00000 -0.00014 -0.00030 -0.00024 -0.00001 68 2S 0.00012 -0.00195 -0.00307 -0.00234 -0.00140 69 9 C 1S 0.00000 -0.00022 -0.00039 -0.00102 -0.00004 70 2S -0.00024 0.00596 0.00710 0.01867 0.00069 71 2PX -0.00055 0.01098 0.00171 0.02465 0.00147 72 2PY -0.00120 0.02383 0.02234 0.03757 0.00188 73 2PZ -0.00002 0.00033 0.00132 0.00137 0.00329 74 3S 0.00030 -0.00038 0.00516 0.01648 0.00112 75 3PX -0.00038 0.00670 -0.00201 0.01153 0.00079 76 3PY -0.00123 0.01460 0.00987 0.00781 0.00113 77 3PZ -0.00004 0.00023 0.00055 0.00051 0.00308 78 4XX 0.00000 -0.00016 -0.00023 0.00023 -0.00005 79 4YY -0.00008 0.00169 0.00154 -0.00014 0.00027 80 4ZZ 0.00000 -0.00036 -0.00027 -0.00056 0.00002 81 4XY -0.00008 0.00143 0.00021 0.00215 0.00005 82 4XZ -0.00000 0.00008 -0.00004 0.00013 0.00014 83 4YZ -0.00001 0.00015 0.00002 0.00017 0.00043 84 10 H 1S 0.00000 -0.00013 -0.00002 -0.00056 0.00002 85 2S 0.00008 -0.00183 -0.00008 -0.00680 0.00012 86 11 H 1S 0.00000 -0.00030 0.00009 -0.00031 0.00019 87 2S 0.00028 -0.00455 -0.00061 -0.00300 0.00069 88 12 H 1S 0.00000 -0.00014 -0.00037 -0.00017 -0.00001 89 2S 0.00012 -0.00198 -0.00388 -0.00153 -0.00117 90 13 H 1S 0.00000 -0.00013 -0.00028 -0.00007 -0.00014 91 2S 0.00009 -0.00189 -0.00318 -0.00132 -0.00158 92 14 H 1S 0.00000 -0.00012 -0.00022 -0.00011 -0.00014 93 2S 0.00010 -0.00192 -0.00239 -0.00191 -0.00158 21 22 23 24 25 21 3S 0.33157 22 3PX 0.00000 0.03494 23 3PY 0.00000 -0.00000 0.06441 24 3PZ 0.00000 -0.00000 0.00000 0.05111 25 4XX -0.00515 0.00000 0.00000 0.00000 0.00198 26 4YY -0.00107 0.00000 0.00000 0.00000 -0.00037 27 4ZZ -0.00753 0.00000 0.00000 0.00000 0.00013 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 O 1S 0.00036 0.00028 0.00000 0.00009 -0.00000 32 2S -0.00591 -0.00325 0.00004 -0.00187 0.00024 33 2PX 0.00018 0.00541 -0.00050 0.01094 0.00081 34 2PY -0.00025 0.00016 0.00041 0.00013 0.00003 35 2PZ -0.00414 -0.00273 0.00012 -0.00027 0.00093 36 3S -0.02205 -0.01005 -0.00036 -0.00119 0.00073 37 3PX -0.00724 0.00608 -0.00103 0.02324 0.00209 38 3PY -0.00077 0.00028 0.00104 0.00038 0.00011 39 3PZ -0.01241 -0.00638 0.00022 -0.00266 0.00223 40 4XX 0.00157 0.00024 0.00001 0.00052 -0.00003 41 4YY -0.00038 0.00027 0.00000 -0.00016 -0.00001 42 4ZZ -0.00060 -0.00018 0.00004 -0.00021 0.00013 43 4XY 0.00001 0.00003 0.00046 0.00005 0.00001 44 4XZ 0.00038 0.00025 -0.00001 -0.00001 0.00013 45 4YZ -0.00002 -0.00001 0.00004 -0.00000 0.00002 46 4 H 1S -0.00043 0.00010 -0.00023 -0.00154 -0.00001 47 2S 0.00143 0.00125 -0.00093 -0.00137 -0.00017 48 5 C 1S 0.00026 0.00003 -0.00050 -0.00001 0.00001 49 2S 0.00082 0.00077 0.01071 0.00014 -0.00033 50 2PX 0.00815 0.00206 0.01062 0.00031 -0.00017 51 2PY 0.03377 0.00652 0.01174 0.00048 -0.00069 52 2PZ -0.00003 0.00031 0.00020 0.00554 0.00000 53 3S -0.02291 0.00040 0.00764 0.00021 -0.00088 54 3PX 0.00471 0.00361 0.00768 0.00028 -0.00070 55 3PY 0.02205 0.00431 0.00124 0.00049 -0.00057 56 3PZ -0.00005 0.00026 -0.00009 0.00822 -0.00001 57 4XX -0.00098 -0.00022 -0.00012 -0.00003 0.00001 58 4YY 0.00305 0.00039 0.00046 0.00008 -0.00013 59 4ZZ -0.00126 0.00000 -0.00122 -0.00003 0.00002 60 4XY 0.00059 -0.00004 0.00022 -0.00000 0.00000 61 4XZ 0.00002 0.00001 0.00001 0.00003 -0.00000 62 4YZ 0.00005 0.00000 0.00001 0.00033 -0.00000 63 6 H 1S -0.00391 0.00160 -0.00294 0.00104 0.00005 64 2S -0.01190 0.00137 -0.00438 0.00060 0.00048 65 7 H 1S -0.00295 0.00006 -0.00259 0.00002 -0.00001 66 2S -0.00709 0.00007 -0.00814 0.00008 -0.00018 67 8 H 1S -0.00215 -0.00077 -0.00218 0.00030 0.00002 68 2S -0.00483 -0.00227 -0.00411 -0.00137 0.00026 69 9 C 1S 0.00025 -0.00010 -0.00058 -0.00003 0.00000 70 2S 0.00064 0.00275 0.01101 0.00048 -0.00019 71 2PX 0.01265 -0.00037 0.01428 0.00081 -0.00047 72 2PY 0.02857 0.01069 0.00692 0.00065 -0.00009 73 2PZ 0.00024 0.00074 0.00023 0.00681 -0.00000 74 3S -0.02322 -0.00016 0.00682 0.00095 -0.00025 75 3PX 0.00860 0.00027 0.00956 0.00061 -0.00094 76 3PY 0.01898 0.00657 -0.00099 0.00058 0.00020 77 3PZ -0.00015 0.00042 -0.00010 0.00663 0.00002 78 4XX -0.00051 -0.00030 0.00007 -0.00003 0.00001 79 4YY 0.00252 0.00044 0.00023 0.00016 -0.00016 80 4ZZ -0.00132 -0.00015 -0.00115 -0.00006 0.00003 81 4XY 0.00076 -0.00008 0.00015 0.00000 0.00001 82 4XZ 0.00004 0.00001 0.00004 0.00002 -0.00000 83 4YZ 0.00008 0.00001 0.00002 0.00025 -0.00001 84 10 H 1S -0.00256 -0.00033 -0.00150 0.00018 -0.00001 85 2S -0.00529 -0.00042 -0.00637 0.00031 -0.00028 86 11 H 1S -0.00406 0.00106 -0.00343 0.00142 0.00005 87 2S -0.01148 0.00080 -0.00678 0.00183 0.00042 88 12 H 1S -0.00242 -0.00142 -0.00157 0.00051 0.00003 89 2S -0.00578 -0.00394 -0.00289 -0.00067 0.00036 90 13 H 1S -0.00195 -0.00214 -0.00077 -0.00165 0.00000 91 2S -0.00366 -0.00362 -0.00239 -0.00326 -0.00019 92 14 H 1S -0.00165 -0.00049 -0.00107 -0.00159 -0.00000 93 2S -0.00469 -0.00070 -0.00360 -0.00315 -0.00014 26 27 28 29 30 26 4YY 0.00163 27 4ZZ -0.00004 0.00116 28 4XY -0.00000 0.00000 0.00126 29 4XZ 0.00000 0.00000 -0.00000 0.00216 30 4YZ -0.00000 -0.00000 -0.00000 0.00000 0.00083 31 3 O 1S 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 32 2S -0.00002 0.00009 0.00002 0.00046 0.00001 33 2PX -0.00011 0.00038 0.00001 0.00201 0.00001 34 2PY 0.00000 -0.00000 0.00018 0.00002 0.00009 35 2PZ -0.00001 -0.00012 -0.00001 0.00030 -0.00000 36 3S -0.00026 0.00084 0.00006 0.00144 0.00003 37 3PX -0.00128 0.00178 0.00001 0.00262 0.00000 38 3PY -0.00001 -0.00001 0.00054 0.00005 0.00030 39 3PZ -0.00005 -0.00052 -0.00002 0.00015 -0.00000 40 4XX -0.00000 -0.00001 0.00000 0.00003 0.00000 41 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 42 4ZZ -0.00001 -0.00001 0.00000 -0.00002 0.00000 43 4XY 0.00000 0.00000 -0.00001 0.00003 0.00001 44 4XZ -0.00003 0.00000 0.00000 0.00007 0.00000 45 4YZ 0.00000 -0.00000 0.00003 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 0.00001 -0.00002 0.00001 47 2S 0.00006 -0.00001 0.00004 -0.00013 0.00003 48 5 C 1S -0.00010 0.00000 -0.00007 -0.00000 -0.00000 49 2S 0.00174 -0.00024 0.00102 0.00000 0.00008 50 2PX 0.00178 -0.00022 -0.00004 -0.00000 0.00007 51 2PY -0.00030 -0.00055 0.00153 0.00002 0.00015 52 2PZ 0.00009 0.00001 0.00004 0.00044 0.00115 53 3S 0.00296 -0.00061 0.00062 -0.00000 0.00004 54 3PX 0.00129 -0.00027 0.00020 0.00001 0.00002 55 3PY -0.00002 -0.00061 0.00019 -0.00000 0.00002 56 3PZ 0.00006 -0.00003 0.00001 0.00020 0.00085 57 4XX -0.00002 0.00000 -0.00000 -0.00000 -0.00000 58 4YY 0.00010 -0.00005 -0.00009 -0.00000 -0.00000 59 4ZZ -0.00004 0.00001 0.00002 -0.00000 0.00000 60 4XY -0.00011 -0.00002 0.00002 0.00000 0.00001 61 4XZ -0.00000 0.00000 -0.00000 -0.00001 -0.00006 62 4YZ -0.00000 0.00000 0.00001 -0.00004 -0.00001 63 6 H 1S -0.00000 0.00000 0.00007 0.00003 0.00004 64 2S -0.00021 0.00013 0.00010 0.00012 0.00009 65 7 H 1S 0.00011 -0.00000 0.00000 0.00000 -0.00000 66 2S 0.00057 -0.00001 0.00001 0.00000 -0.00000 67 8 H 1S -0.00001 0.00001 0.00003 0.00004 0.00005 68 2S -0.00033 0.00018 0.00005 0.00018 0.00011 69 9 C 1S -0.00007 0.00000 -0.00009 -0.00000 -0.00001 70 2S 0.00125 -0.00024 0.00133 0.00002 0.00013 71 2PX 0.00205 -0.00030 -0.00012 -0.00000 0.00016 72 2PY -0.00103 -0.00042 0.00160 0.00009 0.00016 73 2PZ 0.00013 0.00002 0.00011 0.00057 0.00091 74 3S 0.00203 -0.00046 0.00081 -0.00002 0.00005 75 3PX 0.00152 -0.00032 0.00004 0.00001 0.00003 76 3PY -0.00075 -0.00030 0.00018 0.00001 0.00001 77 3PZ 0.00009 -0.00006 0.00003 0.00037 0.00067 78 4XX -0.00004 0.00001 -0.00001 -0.00000 0.00000 79 4YY 0.00011 -0.00004 -0.00007 -0.00001 0.00000 80 4ZZ -0.00004 0.00001 0.00001 -0.00000 0.00000 81 4XY -0.00012 -0.00002 0.00005 -0.00000 0.00000 82 4XZ -0.00002 0.00000 -0.00000 -0.00003 -0.00006 83 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 84 10 H 1S 0.00013 -0.00000 -0.00000 -0.00000 0.00000 85 2S 0.00073 -0.00002 -0.00003 -0.00000 0.00000 86 11 H 1S -0.00000 -0.00000 0.00006 0.00004 0.00003 87 2S -0.00017 0.00011 0.00006 0.00013 0.00009 88 12 H 1S -0.00002 0.00001 0.00002 0.00006 0.00003 89 2S -0.00036 0.00020 0.00000 0.00021 0.00008 90 13 H 1S -0.00000 0.00001 0.00003 0.00001 0.00001 91 2S 0.00010 0.00014 0.00011 -0.00005 0.00005 92 14 H 1S 0.00000 0.00001 0.00004 0.00000 0.00001 93 2S 0.00018 0.00006 0.00011 -0.00006 0.00005 31 32 33 34 35 31 3 O 1S 2.07618 32 2S -0.04295 0.52977 33 2PX 0.00000 0.00000 0.71605 34 2PY 0.00000 0.00000 0.00000 0.70112 35 2PZ 0.00000 0.00000 -0.00000 -0.00000 0.60315 36 3S -0.04041 0.45206 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.24294 0.00000 -0.00000 38 3PY 0.00000 0.00000 0.00000 0.21852 -0.00000 39 3PZ 0.00000 0.00000 -0.00000 -0.00000 0.17978 40 4XX -0.00052 -0.00067 0.00000 0.00000 0.00000 41 4YY -0.00054 0.00012 0.00000 0.00000 0.00000 42 4ZZ -0.00060 0.00196 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 H 1S -0.00107 0.01813 0.00601 0.07091 0.00993 47 2S 0.00095 -0.01348 0.00152 0.01543 0.00201 48 5 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 49 2S 0.00000 -0.00000 -0.00001 -0.00000 0.00000 50 2PX 0.00000 -0.00001 -0.00003 -0.00002 -0.00000 51 2PY -0.00000 -0.00000 -0.00002 -0.00000 0.00000 52 2PZ 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 53 3S -0.00000 0.00009 -0.00064 -0.00026 0.00012 54 3PX 0.00000 -0.00003 -0.00054 -0.00041 -0.00015 55 3PY -0.00000 0.00006 -0.00038 0.00004 0.00010 56 3PZ 0.00001 -0.00013 -0.00009 0.00019 0.00000 57 4XX -0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 59 4ZZ -0.00000 0.00000 0.00000 0.00000 -0.00000 60 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 61 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00000 0.00001 0.00009 0.00003 0.00000 65 7 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 66 2S 0.00000 -0.00003 -0.00004 0.00007 0.00004 67 8 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 68 2S 0.00000 0.00001 -0.00018 -0.00007 0.00001 69 9 C 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 70 2S 0.00000 -0.00000 -0.00001 -0.00000 0.00000 71 2PX 0.00000 -0.00002 -0.00005 -0.00001 -0.00000 72 2PY 0.00000 -0.00000 -0.00001 -0.00000 0.00000 73 2PZ 0.00000 -0.00000 -0.00002 0.00000 -0.00000 74 3S 0.00001 -0.00025 0.00004 -0.00046 0.00010 75 3PX 0.00002 -0.00032 -0.00063 -0.00024 -0.00022 76 3PY -0.00000 0.00005 0.00003 -0.00002 0.00002 77 3PZ -0.00000 0.00007 -0.00048 0.00019 0.00008 78 4XX -0.00000 0.00000 0.00000 0.00000 -0.00000 79 4YY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 80 4ZZ -0.00000 0.00000 0.00000 0.00000 -0.00000 81 4XY -0.00000 0.00000 0.00000 -0.00000 -0.00000 82 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ -0.00000 0.00000 0.00000 -0.00000 0.00000 84 10 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 85 2S -0.00000 0.00003 -0.00019 0.00019 -0.00001 86 11 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00000 0.00003 0.00009 0.00001 -0.00001 88 12 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 89 2S 0.00000 -0.00002 -0.00013 0.00000 0.00001 90 13 H 1S 0.00000 -0.00001 -0.00001 -0.00004 -0.00009 91 2S -0.00005 0.00065 -0.00033 -0.00096 -0.00225 92 14 H 1S 0.00000 -0.00004 -0.00001 -0.00006 -0.00006 93 2S 0.00006 -0.00105 -0.00020 -0.00130 -0.00035 36 37 38 39 40 36 3S 0.71853 37 3PX 0.00000 0.33233 38 3PY 0.00000 0.00000 0.27364 39 3PZ 0.00000 -0.00000 -0.00000 0.21770 40 4XX 0.00049 0.00000 0.00000 0.00000 0.00066 41 4YY -0.00605 0.00000 0.00000 0.00000 -0.00022 42 4ZZ 0.00070 0.00000 0.00000 0.00000 -0.00002 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 H 1S 0.01267 0.00665 0.08813 0.00919 -0.00095 47 2S -0.04571 0.00311 0.03029 0.00325 -0.00062 48 5 C 1S 0.00000 0.00001 0.00001 -0.00000 -0.00000 49 2S -0.00001 -0.00043 -0.00030 0.00004 0.00000 50 2PX -0.00053 -0.00129 -0.00084 -0.00012 0.00001 51 2PY 0.00017 -0.00069 -0.00007 0.00003 0.00000 52 2PZ -0.00026 -0.00063 -0.00014 0.00003 0.00000 53 3S 0.00040 -0.00317 -0.00130 0.00061 -0.00002 54 3PX -0.00127 -0.00211 -0.00189 -0.00055 0.00006 55 3PY 0.00097 -0.00134 0.00016 0.00041 -0.00003 56 3PZ -0.00134 -0.00069 0.00065 0.00009 0.00003 57 4XX 0.00000 0.00008 0.00003 0.00001 -0.00000 58 4YY -0.00001 -0.00005 -0.00001 0.00001 0.00000 59 4ZZ 0.00001 0.00001 0.00000 -0.00000 -0.00000 60 4XY 0.00001 0.00004 0.00001 -0.00000 0.00000 61 4XZ 0.00002 0.00011 0.00004 -0.00000 -0.00000 62 4YZ 0.00000 0.00006 0.00001 -0.00000 0.00000 63 6 H 1S 0.00000 0.00002 0.00001 0.00000 -0.00000 64 2S 0.00025 0.00122 0.00035 0.00012 -0.00000 65 7 H 1S -0.00007 -0.00007 -0.00016 -0.00000 0.00000 66 2S -0.00095 -0.00017 0.00019 0.00023 0.00001 67 8 H 1S -0.00002 -0.00012 -0.00002 0.00000 0.00000 68 2S -0.00026 -0.00163 -0.00058 0.00009 0.00000 69 9 C 1S 0.00001 0.00002 0.00001 -0.00000 -0.00000 70 2S -0.00028 -0.00058 -0.00018 0.00011 0.00000 71 2PX -0.00132 -0.00188 -0.00031 -0.00002 0.00002 72 2PY -0.00015 -0.00043 -0.00005 0.00012 0.00001 73 2PZ -0.00036 -0.00078 0.00004 0.00005 0.00001 74 3S -0.00187 0.00065 -0.00215 0.00064 -0.00002 75 3PX -0.00355 -0.00264 -0.00059 -0.00070 0.00014 76 3PY 0.00024 0.00035 0.00002 0.00023 0.00007 77 3PZ -0.00058 -0.00244 0.00078 0.00074 0.00006 78 4XX 0.00003 0.00013 0.00002 -0.00001 0.00000 79 4YY -0.00002 -0.00006 -0.00001 0.00001 0.00000 80 4ZZ 0.00002 0.00003 0.00001 -0.00000 -0.00000 81 4XY -0.00000 0.00008 -0.00001 0.00000 0.00000 82 4XZ 0.00005 0.00015 0.00000 -0.00001 -0.00000 83 4YZ 0.00001 0.00005 -0.00000 -0.00000 0.00000 84 10 H 1S -0.00015 -0.00023 -0.00005 -0.00001 -0.00000 85 2S -0.00018 -0.00116 0.00097 -0.00014 -0.00001 86 11 H 1S 0.00001 0.00003 -0.00000 0.00000 -0.00000 87 2S 0.00066 0.00122 0.00010 -0.00001 -0.00001 88 12 H 1S -0.00003 -0.00012 0.00001 0.00000 0.00000 89 2S -0.00054 -0.00127 0.00007 0.00007 -0.00000 90 13 H 1S 0.00025 -0.00045 -0.00121 -0.00251 -0.00000 91 2S 0.00578 -0.00141 -0.00397 -0.00766 0.00007 92 14 H 1S -0.00158 -0.00043 -0.00161 -0.00110 -0.00000 93 2S -0.00491 -0.00099 -0.00509 -0.00001 -0.00007 41 42 43 44 45 41 4YY 0.00403 42 4ZZ -0.00028 0.00186 43 4XY -0.00000 -0.00000 0.00163 44 4XZ -0.00000 -0.00000 -0.00000 0.00118 45 4YZ -0.00000 -0.00000 0.00000 -0.00000 0.00202 46 4 H 1S 0.01174 -0.00142 0.00091 -0.00001 0.00064 47 2S 0.00442 -0.00110 0.00006 -0.00001 0.00002 48 5 C 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 49 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 50 2PX -0.00000 -0.00000 0.00001 -0.00000 0.00000 51 2PY -0.00000 -0.00000 0.00001 -0.00000 0.00000 52 2PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 53 3S -0.00002 0.00002 -0.00001 -0.00003 -0.00000 54 3PX 0.00002 -0.00008 0.00004 -0.00003 -0.00001 55 3PY -0.00001 -0.00002 0.00002 -0.00002 0.00001 56 3PZ 0.00006 0.00000 0.00001 -0.00000 -0.00000 57 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 58 4YY -0.00000 -0.00000 0.00000 -0.00000 0.00000 59 4ZZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 60 4XY -0.00000 -0.00000 0.00000 0.00000 0.00000 61 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 63 6 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 66 2S 0.00004 -0.00000 -0.00001 -0.00000 0.00000 67 8 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 68 2S -0.00000 0.00001 -0.00002 -0.00000 0.00000 69 9 C 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 70 2S 0.00000 -0.00000 0.00001 -0.00000 -0.00000 71 2PX 0.00001 -0.00000 0.00003 -0.00000 0.00000 72 2PY -0.00000 0.00000 0.00001 -0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 74 3S 0.00011 -0.00003 0.00001 -0.00001 -0.00001 75 3PX 0.00014 -0.00013 0.00011 -0.00003 0.00001 76 3PY -0.00000 -0.00000 0.00001 -0.00000 0.00000 77 3PZ -0.00001 0.00001 0.00004 0.00000 -0.00001 78 4XX -0.00000 0.00000 -0.00000 0.00000 0.00000 79 4YY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 80 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 81 4XY -0.00000 0.00000 -0.00000 0.00000 0.00000 82 4XZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 83 4YZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 84 10 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 85 2S 0.00001 -0.00002 0.00001 -0.00001 0.00000 86 11 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 87 2S -0.00001 -0.00000 -0.00001 0.00000 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 89 2S 0.00001 0.00001 0.00000 -0.00000 -0.00000 90 13 H 1S -0.00001 0.00001 -0.00000 0.00001 0.00003 91 2S -0.00026 -0.00023 -0.00000 0.00003 0.00001 92 14 H 1S 0.00002 0.00004 0.00000 0.00001 0.00006 93 2S 0.00034 -0.00008 0.00001 0.00002 0.00009 46 47 48 49 50 46 4 H 1S 0.18148 47 2S 0.04066 0.03149 48 5 C 1S 0.00000 0.00000 2.05088 49 2S -0.00000 -0.00004 -0.01143 0.29738 50 2PX -0.00001 0.00028 0.00000 0.00000 0.41265 51 2PY -0.00000 -0.00019 0.00000 0.00000 -0.00000 52 2PZ 0.00000 0.00020 0.00000 0.00000 -0.00000 53 3S -0.00017 -0.00009 -0.03464 0.23702 0.00000 54 3PX -0.00003 0.00099 0.00000 0.00000 0.11081 55 3PY -0.00002 -0.00041 0.00000 0.00000 -0.00000 56 3PZ 0.00029 0.00089 0.00000 0.00000 0.00000 57 4XX 0.00000 0.00000 -0.00148 -0.00022 0.00000 58 4YY -0.00000 0.00000 -0.00133 -0.00260 0.00000 59 4ZZ 0.00000 -0.00001 -0.00152 0.00065 0.00000 60 4XY -0.00000 -0.00001 0.00000 -0.00000 0.00000 61 4XZ 0.00000 -0.00001 0.00000 -0.00000 0.00000 62 4YZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 63 6 H 1S 0.00000 -0.00001 -0.00168 0.02713 0.04194 64 2S 0.00001 -0.00007 -0.00048 0.00931 0.02080 65 7 H 1S -0.00000 0.00045 -0.00176 0.02817 0.04108 66 2S 0.00022 0.00188 -0.00066 0.01074 0.02247 67 8 H 1S 0.00000 0.00004 -0.00178 0.02878 0.02574 68 2S -0.00000 0.00017 -0.00056 0.01044 0.01310 69 9 C 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 70 2S 0.00000 0.00003 0.00000 -0.00003 -0.00000 71 2PX 0.00000 0.00012 -0.00000 0.00000 -0.00001 72 2PY 0.00000 0.00005 0.00000 -0.00015 0.00000 73 2PZ 0.00000 0.00003 -0.00000 0.00000 -0.00000 74 3S 0.00005 0.00033 0.00004 -0.00069 -0.00012 75 3PX 0.00009 0.00058 -0.00000 0.00002 -0.00004 76 3PY 0.00002 0.00019 0.00012 -0.00164 -0.00006 77 3PZ -0.00000 0.00003 -0.00000 0.00001 -0.00000 78 4XX -0.00000 -0.00000 0.00000 -0.00000 -0.00000 79 4YY 0.00000 0.00000 -0.00000 0.00001 -0.00000 80 4ZZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 81 4XY 0.00000 0.00000 0.00000 -0.00000 0.00000 82 4XZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 83 4YZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 84 10 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 85 2S -0.00000 -0.00006 -0.00000 0.00007 0.00000 86 11 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 87 2S -0.00000 -0.00008 -0.00000 0.00003 0.00001 88 12 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 89 2S 0.00001 0.00008 0.00000 -0.00011 0.00012 90 13 H 1S -0.00004 -0.00084 0.00000 -0.00000 -0.00001 91 2S -0.00102 -0.00275 0.00001 -0.00013 -0.00030 92 14 H 1S 0.00000 0.00029 -0.00000 0.00000 0.00000 93 2S 0.00032 0.00135 -0.00000 0.00004 0.00013 51 52 53 54 55 51 2PY 0.37721 52 2PZ -0.00000 0.42404 53 3S 0.00000 0.00000 0.31133 54 3PX -0.00000 -0.00000 0.00000 0.09361 55 3PY 0.08355 -0.00000 0.00000 -0.00000 0.05955 56 3PZ -0.00000 0.12259 0.00000 0.00000 -0.00000 57 4XX 0.00000 0.00000 0.00079 0.00000 0.00000 58 4YY 0.00000 0.00000 -0.00269 0.00000 0.00000 59 4ZZ 0.00000 0.00000 0.00217 0.00000 0.00000 60 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 63 6 H 1S 0.00072 0.05387 0.04121 0.02721 0.00010 64 2S 0.00044 0.02698 0.01719 0.02077 0.00013 65 7 H 1S 0.05673 0.00057 0.04032 0.03024 0.03295 66 2S 0.03085 0.00031 0.01587 0.02558 0.02834 67 8 H 1S 0.00024 0.07243 0.04245 0.01663 -0.00000 68 2S 0.00014 0.03593 0.01742 0.01355 0.00006 69 9 C 1S 0.00000 0.00000 0.00005 0.00000 0.00010 70 2S -0.00014 -0.00000 -0.00069 -0.00002 -0.00143 71 2PX -0.00001 -0.00000 0.00009 -0.00010 0.00001 72 2PY -0.00062 -0.00000 -0.00378 0.00008 -0.00535 73 2PZ -0.00000 -0.00002 0.00000 -0.00000 -0.00001 74 3S -0.00339 -0.00001 -0.00229 -0.00037 -0.00672 75 3PX -0.00009 -0.00000 0.00031 0.00007 -0.00003 76 3PY -0.00542 -0.00001 -0.00854 -0.00005 -0.00937 77 3PZ -0.00000 -0.00068 0.00002 -0.00000 -0.00001 78 4XX -0.00000 0.00000 -0.00000 0.00000 -0.00009 79 4YY 0.00008 -0.00000 0.00018 -0.00000 0.00050 80 4ZZ -0.00000 -0.00000 -0.00005 -0.00000 -0.00006 81 4XY -0.00000 0.00000 -0.00001 -0.00001 -0.00002 82 4XZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 83 4YZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 84 10 H 1S 0.00000 -0.00000 0.00009 0.00001 0.00018 85 2S 0.00028 -0.00000 0.00113 0.00003 0.00194 86 11 H 1S -0.00000 -0.00000 -0.00015 -0.00009 -0.00016 87 2S 0.00001 -0.00004 -0.00045 -0.00015 -0.00010 88 12 H 1S -0.00001 -0.00000 -0.00038 0.00006 -0.00041 89 2S -0.00044 0.00006 -0.00137 0.00047 -0.00125 90 13 H 1S -0.00000 -0.00000 -0.00030 -0.00046 -0.00004 91 2S -0.00017 0.00003 -0.00078 -0.00061 -0.00039 92 14 H 1S 0.00000 0.00000 0.00004 0.00007 0.00006 93 2S 0.00008 0.00003 0.00051 0.00094 0.00061 56 57 58 59 60 56 3PZ 0.11202 57 4XX 0.00000 0.00040 58 4YY 0.00000 0.00000 0.00123 59 4ZZ 0.00000 0.00006 -0.00027 0.00128 60 4XY 0.00000 -0.00000 -0.00000 0.00000 0.00121 61 4XZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 62 4YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 63 6 H 1S 0.03932 0.00047 -0.00087 0.00212 -0.00001 64 2S 0.02979 0.00051 -0.00169 0.00174 0.00000 65 7 H 1S 0.00031 0.00093 0.00143 -0.00086 0.00383 66 2S 0.00024 0.00092 0.00176 -0.00210 0.00067 67 8 H 1S 0.05049 -0.00019 -0.00097 0.00366 0.00001 68 2S 0.03807 -0.00021 -0.00201 0.00283 0.00000 69 9 C 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 70 2S -0.00001 -0.00000 0.00001 -0.00000 0.00000 71 2PX -0.00000 0.00000 0.00000 0.00000 -0.00000 72 2PY 0.00000 -0.00000 0.00008 -0.00000 0.00000 73 2PZ -0.00082 -0.00000 0.00000 -0.00000 0.00000 74 3S -0.00002 0.00002 0.00013 -0.00005 0.00001 75 3PX -0.00000 -0.00000 0.00000 0.00000 -0.00001 76 3PY -0.00000 -0.00004 0.00045 -0.00008 0.00003 77 3PZ -0.00337 -0.00000 0.00000 -0.00000 0.00000 78 4XX 0.00000 0.00000 -0.00000 0.00000 -0.00000 79 4YY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 80 4ZZ 0.00000 0.00000 -0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 -0.00000 -0.00000 82 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 83 4YZ 0.00002 -0.00000 0.00000 -0.00000 0.00000 84 10 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 85 2S -0.00001 -0.00000 -0.00001 0.00000 0.00000 86 11 H 1S -0.00022 0.00000 -0.00000 -0.00000 0.00000 87 2S -0.00058 0.00001 -0.00002 0.00000 0.00000 88 12 H 1S -0.00027 0.00000 -0.00000 0.00000 0.00000 89 2S -0.00029 0.00002 -0.00005 0.00002 0.00000 90 13 H 1S 0.00005 0.00000 -0.00000 0.00000 -0.00000 91 2S 0.00040 0.00000 0.00000 0.00001 -0.00001 92 14 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 93 2S 0.00005 -0.00000 0.00000 -0.00000 0.00000 61 62 63 64 65 61 4XZ 0.00136 62 4YZ 0.00000 0.00020 63 6 H 1S 0.00365 -0.00001 0.20447 64 2S 0.00064 0.00000 0.08190 0.08629 65 7 H 1S 0.00002 0.00008 -0.00032 -0.00409 0.21050 66 2S 0.00000 0.00002 -0.00480 -0.00938 0.09241 67 8 H 1S 0.00280 -0.00001 -0.00030 -0.00443 -0.00042 68 2S 0.00049 0.00000 -0.00418 -0.00999 -0.00513 69 9 C 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 70 2S -0.00000 0.00000 -0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 -0.00000 0.00003 0.00000 72 2PY -0.00000 0.00000 -0.00000 -0.00008 0.00000 73 2PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 74 3S -0.00000 0.00000 -0.00017 -0.00021 0.00008 75 3PX 0.00000 0.00000 -0.00004 0.00003 0.00001 76 3PY -0.00000 0.00000 -0.00023 -0.00015 0.00018 77 3PZ -0.00000 0.00002 -0.00020 -0.00025 0.00000 78 4XX -0.00000 0.00000 0.00000 0.00001 0.00000 79 4YY -0.00000 -0.00000 -0.00000 -0.00003 -0.00000 80 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 81 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 85 2S 0.00000 -0.00000 0.00000 -0.00003 -0.00000 86 11 H 1S -0.00000 0.00000 -0.00000 0.00006 0.00000 87 2S -0.00000 0.00000 -0.00001 0.00078 -0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 89 2S 0.00000 -0.00000 0.00001 -0.00003 -0.00000 90 13 H 1S 0.00000 -0.00000 0.00000 0.00002 -0.00000 91 2S -0.00001 -0.00000 0.00002 0.00026 0.00034 92 14 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 93 2S -0.00000 -0.00000 -0.00000 0.00002 0.00001 66 67 68 69 70 66 2S 0.10501 67 8 H 1S -0.00562 0.20716 68 2S -0.01282 0.08366 0.08908 69 9 C 1S -0.00000 0.00000 0.00000 2.05079 70 2S 0.00007 -0.00000 -0.00008 -0.01150 0.29909 71 2PX 0.00001 0.00000 0.00007 0.00000 0.00000 72 2PY 0.00029 -0.00001 -0.00034 0.00000 0.00000 73 2PZ 0.00000 -0.00000 0.00006 0.00000 0.00000 74 3S 0.00113 -0.00035 -0.00144 -0.03413 0.23306 75 3PX 0.00008 0.00002 0.00021 0.00000 0.00000 76 3PY 0.00212 -0.00050 -0.00127 0.00000 0.00000 77 3PZ 0.00001 -0.00019 -0.00003 0.00000 0.00000 78 4XX -0.00000 0.00000 0.00001 -0.00145 -0.00063 79 4YY -0.00001 -0.00000 -0.00006 -0.00136 -0.00204 80 4ZZ 0.00000 0.00000 0.00002 -0.00152 0.00057 81 4XY 0.00000 0.00000 0.00000 -0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 83 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 84 10 H 1S -0.00000 0.00000 -0.00000 -0.00180 0.02915 85 2S -0.00013 0.00000 -0.00005 -0.00070 0.01167 86 11 H 1S 0.00000 0.00000 0.00001 -0.00167 0.02660 87 2S -0.00004 0.00002 0.00004 -0.00036 0.00763 88 12 H 1S 0.00000 -0.00000 0.00031 -0.00179 0.02907 89 2S -0.00003 0.00028 0.00252 -0.00066 0.01138 90 13 H 1S 0.00016 0.00000 0.00001 -0.00000 0.00000 91 2S 0.00192 -0.00000 0.00001 -0.00000 0.00004 92 14 H 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 93 2S 0.00006 -0.00000 -0.00010 0.00000 -0.00009 71 72 73 74 75 71 2PX 0.40914 72 2PY 0.00000 0.38407 73 2PZ -0.00000 0.00000 0.42160 74 3S 0.00000 0.00000 0.00000 0.30209 75 3PX 0.10524 0.00000 -0.00000 0.00000 0.08583 76 3PY 0.00000 0.08942 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.11734 0.00000 -0.00000 78 4XX 0.00000 0.00000 0.00000 0.00041 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00214 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00224 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.03368 0.06513 0.00026 0.04102 0.02436 85 2S 0.01679 0.03336 0.00014 0.01704 0.01913 86 11 H 1S 0.03559 0.00092 0.06008 0.04224 0.02142 87 2S 0.01882 0.00052 0.03159 0.01880 0.01723 88 12 H 1S 0.03178 0.00058 0.06625 0.04171 0.02137 89 2S 0.01605 0.00025 0.03319 0.01824 0.01686 90 13 H 1S 0.00000 0.00000 0.00000 0.00003 0.00009 91 2S 0.00016 0.00006 0.00003 0.00041 0.00115 92 14 H 1S -0.00001 -0.00000 -0.00000 -0.00024 -0.00053 93 2S -0.00034 -0.00006 0.00003 0.00011 -0.00078 76 77 78 79 80 76 3PY 0.06758 77 3PZ 0.00000 0.10283 78 4XX 0.00000 0.00000 0.00033 79 4YY 0.00000 0.00000 0.00002 0.00120 80 4ZZ 0.00000 0.00000 0.00007 -0.00026 0.00123 81 4XY 0.00000 0.00000 0.00000 0.00000 -0.00000 82 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 84 10 H 1S 0.04143 0.00005 0.00042 0.00222 -0.00084 85 2S 0.03349 0.00007 0.00037 0.00213 -0.00188 86 11 H 1S 0.00004 0.04243 -0.00001 -0.00088 0.00283 87 2S 0.00003 0.03421 0.00001 -0.00182 0.00240 88 12 H 1S 0.00071 0.04507 0.00009 -0.00089 0.00276 89 2S 0.00051 0.03535 0.00021 -0.00188 0.00221 90 13 H 1S 0.00004 -0.00000 -0.00000 0.00000 -0.00000 91 2S 0.00037 0.00007 -0.00000 0.00000 -0.00000 92 14 H 1S -0.00001 0.00010 0.00000 -0.00000 0.00000 93 2S -0.00012 0.00058 -0.00001 0.00001 0.00000 81 82 83 84 85 81 4XY 0.00125 82 4XZ -0.00000 0.00141 83 4YZ -0.00000 0.00000 0.00020 84 10 H 1S 0.00354 0.00002 -0.00001 0.20884 85 2S 0.00058 0.00000 -0.00000 0.08582 0.09078 86 11 H 1S -0.00001 0.00347 -0.00001 -0.00033 -0.00435 87 2S 0.00000 0.00063 0.00000 -0.00471 -0.00968 88 12 H 1S 0.00004 0.00318 0.00011 -0.00039 -0.00485 89 2S 0.00000 0.00056 0.00002 -0.00480 -0.01083 90 13 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 91 2S 0.00000 -0.00000 -0.00000 0.00001 0.00005 92 14 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00011 93 2S -0.00000 -0.00002 -0.00000 0.00035 0.00170 86 87 88 89 90 86 11 H 1S 0.20536 87 2S 0.08560 0.09288 88 12 H 1S -0.00032 -0.00481 0.20782 89 2S -0.00434 -0.01017 0.08442 0.08869 90 13 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.21108 91 2S -0.00000 0.00000 -0.00000 -0.00009 0.07775 92 14 H 1S 0.00000 0.00003 0.00000 0.00001 -0.00046 93 2S 0.00004 0.00028 -0.00000 -0.00003 -0.00449 91 92 93 91 2S 0.07768 92 14 H 1S -0.00536 0.21050 93 2S -0.01052 0.07231 0.06649 Gross orbital populations: 1 1 1 C 1S 1.99198 2 2S 0.71236 3 2PX 0.72311 4 2PY 0.81241 5 2PZ 0.50145 6 3S 0.62182 7 3PX 0.21776 8 3PY 0.38737 9 3PZ 0.11466 10 4XX -0.00353 11 4YY 0.01442 12 4ZZ 0.00570 13 4XY 0.00790 14 4XZ 0.01004 15 4YZ 0.00990 16 2 C 1S 1.99268 17 2S 0.74940 18 2PX 0.62500 19 2PY 0.80472 20 2PZ 0.48480 21 3S 0.53460 22 3PX 0.12927 23 3PY 0.19695 24 3PZ 0.20187 25 4XX 0.00348 26 4YY 0.00363 27 4ZZ -0.02088 28 4XY 0.01226 29 4XZ 0.01640 30 4YZ 0.00678 31 3 O 1S 1.99254 32 2S 0.92683 33 2PX 0.99715 34 2PY 1.00457 35 2PZ 0.87732 36 3S 0.97130 37 3PX 0.60859 38 3PY 0.58943 39 3PZ 0.48105 40 4XX 0.00052 41 4YY 0.01278 42 4ZZ 0.01382 43 4XY 0.00412 44 4XZ 0.00653 45 4YZ 0.00565 46 4 H 1S 0.44619 47 2S 0.06984 48 5 C 1S 1.99185 49 2S 0.67620 50 2PX 0.73067 51 2PY 0.68382 52 2PZ 0.74633 53 3S 0.66911 54 3PX 0.34695 55 3PY 0.23864 56 3PZ 0.40171 57 4XX 0.00046 58 4YY 0.00023 59 4ZZ 0.00627 60 4XY 0.00970 61 4XZ 0.00944 62 4YZ 0.00162 63 6 H 1S 0.50687 64 2S 0.24673 65 7 H 1S 0.52103 66 2S 0.28063 67 8 H 1S 0.51442 68 2S 0.25056 69 9 C 1S 1.99185 70 2S 0.67822 71 2PX 0.72594 72 2PY 0.69354 73 2PZ 0.74268 74 3S 0.66220 75 3PX 0.32557 76 3PY 0.26234 77 3PZ 0.37980 78 4XX -0.00076 79 4YY 0.00104 80 4ZZ 0.00616 81 4XY 0.00994 82 4XZ 0.00998 83 4YZ 0.00153 84 10 H 1S 0.51792 85 2S 0.26112 86 11 H 1S 0.50875 87 2S 0.25690 88 12 H 1S 0.51595 89 2S 0.25602 90 13 H 1S 0.52079 91 2S 0.22763 92 14 H 1S 0.51950 93 2S 0.21562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057959 0.330948 0.097583 -0.009528 -0.045792 -0.001512 2 C 0.330948 4.813978 0.044944 -0.003481 0.383362 -0.025150 3 O 0.097583 0.044944 8.188507 0.231617 -0.017188 0.002104 4 H -0.009528 -0.003481 0.231617 0.294296 0.001656 -0.000068 5 C -0.045792 0.383362 -0.017188 0.001656 5.147322 0.361321 6 H -0.001512 -0.025150 0.002104 -0.000068 0.361321 0.454562 7 H -0.003523 -0.029498 -0.000933 0.002548 0.369060 -0.018592 8 H 0.004306 -0.026128 -0.002784 0.000208 0.369536 -0.018901 9 C -0.043821 0.383339 -0.017979 0.001525 -0.054085 -0.001284 10 H -0.003160 -0.024655 -0.000944 -0.000058 0.003705 -0.000024 11 H -0.001848 -0.027343 0.002135 -0.000084 -0.001886 0.000835 12 H 0.004204 -0.026695 -0.001927 0.000092 -0.003837 -0.000009 13 H 0.369553 -0.027704 -0.014643 -0.004649 -0.002721 0.000306 14 H 0.371988 -0.024963 -0.018287 0.001962 0.002549 0.000016 7 8 9 10 11 12 1 C -0.003523 0.004306 -0.043821 -0.003160 -0.001848 0.004204 2 C -0.029498 -0.026128 0.383339 -0.024655 -0.027343 -0.026695 3 O -0.000933 -0.002784 -0.017979 -0.000944 0.002135 -0.001927 4 H 0.002548 0.000208 0.001525 -0.000058 -0.000084 0.000092 5 C 0.369060 0.369536 -0.054085 0.003705 -0.001886 -0.003837 6 H -0.018592 -0.018901 -0.001284 -0.000024 0.000835 -0.000009 7 H 0.500328 -0.023996 0.003971 -0.000130 -0.000040 -0.000032 8 H -0.023996 0.463568 -0.003880 -0.000047 0.000070 0.003114 9 C 0.003971 -0.003880 5.115296 0.370806 0.362738 0.372346 10 H -0.000130 -0.000047 0.370806 0.471253 -0.019064 -0.020866 11 H -0.000040 0.000070 0.362738 -0.019064 0.469429 -0.019643 12 H -0.000032 0.003114 0.372346 -0.020866 -0.019643 0.465345 13 H 0.002421 0.000018 0.002430 0.000061 0.000005 -0.000096 14 H 0.000071 -0.000107 -0.001384 0.002162 0.000341 -0.000026 13 14 1 C 0.369553 0.371988 2 C -0.027704 -0.024963 3 O -0.014643 -0.018287 4 H -0.004649 0.001962 5 C -0.002721 0.002549 6 H 0.000306 0.000016 7 H 0.002421 0.000071 8 H 0.000018 -0.000107 9 C 0.002430 -0.001384 10 H 0.000061 0.002162 11 H 0.000005 0.000341 12 H -0.000096 -0.000026 13 H 0.444265 -0.020829 14 H -0.020829 0.421625 Mulliken charges: 1 1 C -0.127358 2 C 0.259045 3 O -0.492205 4 H 0.483964 5 C -0.513001 6 H 0.246395 7 H 0.198345 8 H 0.235024 9 C -0.490019 10 H 0.220962 11 H 0.234356 12 H 0.228029 13 H 0.251582 14 H 0.264880 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.389104 2 C 0.259045 3 O -0.008242 5 C 0.166763 9 C 0.193329 Electronic spatial extent (au): = 413.8959 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8824 Y= 1.4508 Z= 0.7039 Tot= 1.8382 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.8651 YY= -22.9978 ZZ= -25.9711 XY= 2.2751 XZ= 0.4750 YZ= -2.1484 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4129 YY= 0.2802 ZZ= -2.6931 XY= 2.2751 XZ= 0.4750 YZ= -2.1484 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.2340 YYY= 0.5895 ZZZ= -3.2993 XYY= 1.5149 XXY= 3.7072 XXZ= 0.1568 XZZ= 4.0557 YZZ= 2.5076 YYZ= -0.5550 XYZ= -3.3728 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -207.2715 YYYY= -181.7176 ZZZZ= -79.6403 XXXY= 6.2985 XXXZ= -4.2907 YYYX= 1.2951 YYYZ= -1.7359 ZZZX= -3.3830 ZZZY= -4.0332 XXYY= -59.1040 XXZZ= -38.2704 YYZZ= -43.4334 XXYZ= -4.8094 YYXZ= -1.1659 ZZXY= 3.2695 N-N= 1.920705929691D+02 E-N=-9.159110202552D+02 KE= 2.305328180227D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.457195 29.028507 2 O -10.500072 15.891038 3 O -10.475985 15.884097 4 O -10.389075 15.880484 5 O -10.377945 15.880446 6 O -1.322196 2.433451 7 O -1.029230 1.703096 8 O -0.932059 1.570405 9 O -0.906950 1.389109 10 O -0.797946 1.454547 11 O -0.755532 1.632293 12 O -0.697080 1.408978 13 O -0.661300 1.270058 14 O -0.651994 1.309406 15 O -0.617895 1.767203 16 O -0.597304 1.230812 17 O -0.583629 1.273929 18 O -0.581661 1.348412 19 O -0.569469 1.214437 20 O -0.543981 1.695700 21 V -0.224366 2.103816 22 V -0.161539 1.582629 23 V -0.121799 1.558324 24 V -0.072809 1.043480 25 V -0.053076 0.913596 26 V -0.045346 1.192673 27 V -0.031859 1.320060 28 V -0.017331 1.130502 29 V -0.007935 1.188749 30 V 0.000680 1.381401 31 V 0.009303 1.318938 32 V 0.023531 1.032993 33 V 0.097590 1.425247 34 V 0.111427 1.476001 35 V 0.274006 1.882895 36 V 0.294216 2.037399 37 V 0.304773 1.817672 38 V 0.325793 2.213912 39 V 0.348755 1.805426 40 V 0.374187 1.796276 41 V 0.435776 2.288340 42 V 0.494621 2.218789 43 V 0.510478 2.422177 44 V 0.524812 2.322160 45 V 0.556689 2.523585 46 V 0.594374 2.329325 47 V 0.605733 2.489305 48 V 0.629082 2.308872 49 V 0.676982 2.528711 50 V 0.694569 2.358008 51 V 0.709056 2.514868 52 V 0.714690 2.469356 53 V 0.740538 2.434531 54 V 0.746745 2.680005 55 V 0.751263 2.660321 56 V 0.792486 2.747235 57 V 0.799202 2.914618 58 V 0.831137 2.873798 59 V 0.927633 2.572632 60 V 1.028021 2.423416 61 V 1.117121 2.517921 62 V 1.140257 2.788826 63 V 1.207102 2.661943 64 V 1.259587 2.610330 65 V 1.369749 2.797478 66 V 1.436022 2.869468 67 V 1.496229 2.927492 68 V 1.571779 3.204474 69 V 1.640441 3.298773 70 V 1.692652 3.408814 71 V 1.728182 3.242032 72 V 1.771798 3.287984 73 V 1.801550 3.275118 74 V 1.874336 3.356176 75 V 1.914763 3.485126 76 V 1.973974 3.744034 77 V 1.991398 3.545198 78 V 2.018491 3.593973 79 V 2.057180 3.660138 80 V 2.120599 3.689507 81 V 2.151167 3.786919 82 V 2.199739 3.769082 83 V 2.242356 3.833258 84 V 2.256427 4.003057 85 V 2.471547 4.441508 86 V 2.540345 4.266512 87 V 2.561781 4.428730 88 V 2.607110 4.484919 89 V 3.507061 10.326974 90 V 3.959994 10.335843 91 V 4.052209 10.258163 92 V 4.079285 10.304664 93 V 4.306445 10.398235 Total kinetic energy from orbitals= 2.305328180227D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/513690/Gau-10437.EIn" output file "/scratch/webmo-13362/513690/Gau-10437.EOu" message file "/scratch/webmo-13362/513690/Gau-10437.EMs" fchk file "/scratch/webmo-13362/513690/Gau-10437.EFC" mat. el file "/scratch/webmo-13362/513690/Gau-10437.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/513690/Gau-10437.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 38 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 38 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 38 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 91 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 91 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 91 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 114 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 14 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 28 to matrix element file. Write BOND TYPES from file 0 offset 0 length 28 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 14 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 14 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 14 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 14 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 14 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 56 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 14 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 14 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 14 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 14 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 14 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 14 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 14 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 42 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 42 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 4371 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 4371 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 4371 length 4371 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 4371 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 8649 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 13113 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 93 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 8649 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 4371 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 4371 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 4371 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 4371 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: C4H9O(+1) protonated 2,2-dimethyloxirane NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.47595 2 C 1 s Val( 2s) 1.08650 -0.43585 3 C 1 s Ryd( 3s) 0.00062 0.92223 4 C 1 s Ryd( 4s) 0.00005 4.01337 5 C 1 px Val( 2p) 1.04470 -0.30777 6 C 1 px Ryd( 3p) 0.00117 0.32541 7 C 1 py Val( 2p) 1.28472 -0.32507 8 C 1 py Ryd( 3p) 0.00558 0.67982 9 C 1 pz Val( 2p) 0.67120 -0.28973 10 C 1 pz Ryd( 3p) 0.00237 0.35468 11 C 1 dxy Ryd( 3d) 0.00083 1.81186 12 C 1 dxz Ryd( 3d) 0.00154 1.80296 13 C 1 dyz Ryd( 3d) 0.00109 1.74877 14 C 1 dx2y2 Ryd( 3d) 0.00150 1.89052 15 C 1 dz2 Ryd( 3d) 0.00266 1.94829 16 C 2 s Cor( 1s) 1.99999 -10.50002 17 C 2 s Val( 2s) 0.97299 -0.40096 18 C 2 s Ryd( 3s) 0.00075 1.09530 19 C 2 s Ryd( 4s) 0.00007 4.06514 20 C 2 px Val( 2p) 0.85665 -0.27921 21 C 2 px Ryd( 3p) 0.00332 0.63507 22 C 2 py Val( 2p) 1.09760 -0.28465 23 C 2 py Ryd( 3p) 0.00334 0.71253 24 C 2 pz Val( 2p) 0.74783 -0.32740 25 C 2 pz Ryd( 3p) 0.00105 0.48718 26 C 2 dxy Ryd( 3d) 0.00083 2.05656 27 C 2 dxz Ryd( 3d) 0.00193 1.95211 28 C 2 dyz Ryd( 3d) 0.00062 1.70818 29 C 2 dx2y2 Ryd( 3d) 0.00158 2.09102 30 C 2 dz2 Ryd( 3d) 0.00067 1.84949 31 O 3 s Cor( 1s) 2.00000 -19.45716 32 O 3 s Val( 2s) 1.70921 -1.03307 33 O 3 s Ryd( 3s) 0.00168 1.42288 34 O 3 s Ryd( 4s) 0.00002 3.46947 35 O 3 px Val( 2p) 1.64483 -0.56023 36 O 3 px Ryd( 3p) 0.00157 0.85310 37 O 3 py Val( 2p) 1.71825 -0.58329 38 O 3 py Ryd( 3p) 0.00091 0.92034 39 O 3 pz Val( 2p) 1.47625 -0.55785 40 O 3 pz Ryd( 3p) 0.00138 0.85204 41 O 3 dxy Ryd( 3d) 0.00161 1.72048 42 O 3 dxz Ryd( 3d) 0.00171 1.78509 43 O 3 dyz Ryd( 3d) 0.00195 1.73932 44 O 3 dx2y2 Ryd( 3d) 0.00253 1.87753 45 O 3 dz2 Ryd( 3d) 0.00219 2.09725 46 H 4 s Val( 1s) 0.44733 -0.06862 47 H 4 s Ryd( 2s) 0.00074 0.44509 48 C 5 s Cor( 1s) 1.99999 -10.38904 49 C 5 s Val( 2s) 1.11681 -0.39937 50 C 5 s Ryd( 3s) 0.00045 1.08393 51 C 5 s Ryd( 4s) 0.00002 4.04765 52 C 5 px Val( 2p) 1.23759 -0.29578 53 C 5 px Ryd( 3p) 0.00303 0.44952 54 C 5 py Val( 2p) 1.09667 -0.27074 55 C 5 py Ryd( 3p) 0.00213 0.39410 56 C 5 pz Val( 2p) 1.28613 -0.30207 57 C 5 pz Ryd( 3p) 0.00072 0.45693 58 C 5 dxy Ryd( 3d) 0.00119 1.99518 59 C 5 dxz Ryd( 3d) 0.00144 1.95564 60 C 5 dyz Ryd( 3d) 0.00017 1.60736 61 C 5 dx2y2 Ryd( 3d) 0.00041 1.81789 62 C 5 dz2 Ryd( 3d) 0.00115 1.88548 63 H 6 s Val( 1s) 0.68912 -0.07811 64 H 6 s Ryd( 2s) 0.00046 0.48785 65 H 7 s Val( 1s) 0.73235 -0.08925 66 H 7 s Ryd( 2s) 0.00065 0.48588 67 H 8 s Val( 1s) 0.70811 -0.06858 68 H 8 s Ryd( 2s) 0.00058 0.48639 69 C 9 s Cor( 1s) 1.99999 -10.37791 70 C 9 s Val( 2s) 1.11575 -0.38668 71 C 9 s Ryd( 3s) 0.00051 1.09457 72 C 9 s Ryd( 4s) 0.00002 4.06023 73 C 9 px Val( 2p) 1.21249 -0.27877 74 C 9 px Ryd( 3p) 0.00314 0.44454 75 C 9 py Val( 2p) 1.12261 -0.26364 76 C 9 py Ryd( 3p) 0.00243 0.41344 77 C 9 pz Val( 2p) 1.27395 -0.28856 78 C 9 pz Ryd( 3p) 0.00124 0.47310 79 C 9 dxy Ryd( 3d) 0.00125 2.01804 80 C 9 dxz Ryd( 3d) 0.00144 1.98075 81 C 9 dyz Ryd( 3d) 0.00020 1.62303 82 C 9 dx2y2 Ryd( 3d) 0.00032 1.82117 83 C 9 dz2 Ryd( 3d) 0.00113 1.88461 84 H 10 s Val( 1s) 0.71577 -0.06201 85 H 10 s Ryd( 2s) 0.00064 0.49674 86 H 11 s Val( 1s) 0.69871 -0.07586 87 H 11 s Ryd( 2s) 0.00043 0.49780 88 H 12 s Val( 1s) 0.71184 -0.05956 89 H 12 s Ryd( 2s) 0.00051 0.49696 90 H 13 s Val( 1s) 0.73119 -0.10365 91 H 13 s Ryd( 2s) 0.00059 0.41378 92 H 14 s Val( 1s) 0.71818 -0.08388 93 H 14 s Ryd( 2s) 0.00061 0.41690 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.10453 1.99999 4.08712 0.01741 6.10453 C 2 0.31080 1.99999 3.67506 0.01415 5.68920 O 3 -0.56408 2.00000 6.54854 0.01555 8.56408 H 4 0.55193 0.00000 0.44733 0.00074 0.44807 C 5 -0.74790 1.99999 4.73721 0.01070 6.74790 H 6 0.31042 0.00000 0.68912 0.00046 0.68958 H 7 0.26700 0.00000 0.73235 0.00065 0.73300 H 8 0.29131 0.00000 0.70811 0.00058 0.70869 C 9 -0.73648 1.99999 4.72479 0.01169 6.73648 H 10 0.28360 0.00000 0.71577 0.00064 0.71640 H 11 0.30086 0.00000 0.69871 0.00043 0.69914 H 12 0.28764 0.00000 0.71184 0.00051 0.71236 H 13 0.26822 0.00000 0.73119 0.00059 0.73178 H 14 0.28122 0.00000 0.71818 0.00061 0.71878 ==================================================================== * Total * 1.00000 9.99997 29.92532 0.07471 40.00000 Natural Population --------------------------------------------------------- Core 9.99997 ( 99.9997% of 10) Valence 29.92532 ( 99.7511% of 30) Natural Minimal Basis 39.92529 ( 99.8132% of 40) Natural Rydberg Basis 0.07471 ( 0.1868% of 40) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.09)2p( 3.00)3p( 0.01)3d( 0.01) C 2 [core]2s( 0.97)2p( 2.70)3p( 0.01)3d( 0.01) O 3 [core]2s( 1.71)2p( 4.84)3d( 0.01) H 4 1s( 0.45) C 5 [core]2s( 1.12)2p( 3.62)3p( 0.01) H 6 1s( 0.69) H 7 1s( 0.73) H 8 1s( 0.71) C 9 [core]2s( 1.12)2p( 3.61)3p( 0.01) H 10 1s( 0.72) H 11 1s( 0.70) H 12 1s( 0.71) H 13 1s( 0.73) H 14 1s( 0.72) 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 39.68047 0.31953 5 14 0 1 0 1 2 2 1.68 39.25937 0.74063 5 13 0 2 0 1 3 2 1.56 39.25937 0.74063 5 13 0 2 0 1 4 2 1.55 38.81375 1.18625 5 12 0 3 0 2 5 2 1.54 38.81375 1.18625 5 12 0 3 0 2 6 2 1.90 39.68047 0.31953 5 14 0 1 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 9.99997 (100.000% of 10) Valence Lewis 29.68050 ( 98.935% of 30) ================== ============================= Total Lewis 39.68047 ( 99.201% of 40) ----------------------------------------------------- Valence non-Lewis 0.28270 ( 0.707% of 40) Rydberg non-Lewis 0.03683 ( 0.092% of 40) ================== ============================= Total non-Lewis 0.31953 ( 0.799% of 40) ------------------------------------------------------- (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. (2.00000) CR ( 1) O 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. (1.99999) 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 5. (1.99999) CR ( 1) C 9 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. (1.98879) LP ( 1) O 3 s( 47.50%)p 1.10( 52.41%)d 0.00( 0.09%) 0.0000 0.6892 0.0012 -0.0001 0.1144 0.0005 -0.6153 0.0066 -0.3639 -0.0027 0.0081 0.0014 -0.0241 0.0146 0.0044 7. (1.98481) BD ( 1) C 1- C 2 ( 48.77%) 0.6984* C 1 s( 27.70%)p 2.61( 72.17%)d 0.00( 0.13%) 0.0000 0.5261 -0.0122 -0.0025 -0.8448 -0.0070 0.0498 0.0011 -0.0732 0.0086 -0.0042 0.0239 -0.0003 0.0248 -0.0112 ( 51.23%) 0.7158* C 2 s( 27.83%)p 2.59( 72.08%)d 0.00( 0.09%) 0.0000 0.5276 -0.0050 -0.0002 0.6440 -0.0032 -0.0488 0.0009 0.5509 0.0091 -0.0027 0.0210 -0.0006 0.0194 -0.0082 8. (1.97960) BD ( 1) C 1- O 3 ( 27.79%) 0.5272* C 1 s( 11.75%)p 7.49( 87.95%)d 0.03( 0.31%) 0.0000 0.3422 -0.0184 0.0040 0.2889 0.0273 -0.0032 -0.0189 -0.8909 -0.0335 0.0003 -0.0114 -0.0039 0.0062 0.0535 ( 72.21%) 0.8498* O 3 s( 18.40%)p 4.43( 81.45%)d 0.01( 0.14%) 0.0000 0.4290 0.0028 -0.0020 0.2705 0.0159 0.0214 -0.0069 0.8606 -0.0015 0.0087 -0.0031 0.0189 -0.0007 0.0316 9. (1.99089) BD ( 1) C 1- H 13 ( 63.59%) 0.7974* C 1 s( 30.28%)p 2.30( 69.62%)d 0.00( 0.09%) 0.0000 0.5502 0.0095 0.0002 0.3546 0.0134 0.6817 -0.0302 0.3231 0.0177 0.0175 0.0077 0.0132 -0.0162 -0.0121 ( 36.41%) 0.6034* H 13 s(100.00%) 1.0000 0.0020 10. (1.98864) BD ( 1) C 1- H 14 ( 64.24%) 0.8015* C 1 s( 30.24%)p 2.30( 69.67%)d 0.00( 0.09%) 0.0000 0.5499 0.0044 0.0005 0.2733 0.0158 -0.7282 0.0275 0.3010 0.0092 -0.0131 0.0062 -0.0116 -0.0193 -0.0134 ( 35.76%) 0.5980* H 14 s(100.00%) 1.0000 0.0022 11. (1.96506) BD ( 1) C 2- O 3 ( 20.99%) 0.4582* C 2 s( 3.84%)p24.94( 95.86%)d 0.08( 0.30%) 0.0000 0.1959 0.0005 0.0067 0.5383 -0.0102 -0.0143 -0.0208 -0.8174 0.0014 -0.0010 -0.0460 -0.0007 0.0289 0.0040 ( 79.01%) 0.8888* O 3 s( 11.02%)p 8.06( 88.82%)d 0.01( 0.15%) 0.0000 0.3318 0.0132 0.0001 -0.9257 0.0111 0.1269 -0.0033 0.1222 -0.0123 -0.0246 -0.0289 0.0041 0.0088 -0.0005 12. (1.98729) BD ( 1) C 2- C 5 ( 52.73%) 0.7262* C 2 s( 33.98%)p 1.94( 65.97%)d 0.00( 0.05%) 0.0000 0.5829 0.0033 -0.0002 -0.3391 -0.0101 0.7316 -0.0063 -0.0968 0.0004 -0.0104 0.0038 -0.0060 -0.0139 -0.0131 ( 47.27%) 0.6875* C 5 s( 27.56%)p 2.62( 72.35%)d 0.00( 0.08%) 0.0000 0.5248 -0.0154 0.0020 0.3998 0.0129 -0.7479 -0.0129 0.0637 -0.0003 -0.0202 0.0010 -0.0045 -0.0141 -0.0134 13. (1.98584) BD ( 1) C 2- C 9 ( 53.23%) 0.7296* C 2 s( 34.29%)p 1.91( 65.66%)d 0.00( 0.05%) 0.0000 0.5856 0.0015 -0.0005 -0.4226 -0.0054 -0.6795 0.0081 -0.1269 -0.0008 0.0125 0.0055 0.0067 -0.0100 -0.0124 ( 46.77%) 0.6839* C 9 s( 27.38%)p 2.65( 72.54%)d 0.00( 0.08%) 0.0000 0.5230 -0.0170 0.0019 0.4713 0.0152 0.7020 0.0126 0.1001 -0.0017 0.0224 0.0032 0.0062 -0.0100 -0.0131 14. (1.99345) BD ( 1) O 3- H 4 ( 77.80%) 0.8820* O 3 s( 23.02%)p 3.34( 76.79%)d 0.01( 0.19%) 0.0000 0.4795 -0.0138 0.0015 0.2341 0.0104 0.7763 0.0022 -0.3313 -0.0237 0.0127 -0.0010 -0.0084 -0.0357 -0.0206 ( 22.20%) 0.4712* H 4 s(100.00%) 1.0000 -0.0031 15. (1.94684) BD ( 1) C 5- H 6 ( 64.79%) 0.8049* C 5 s( 22.96%)p 3.35( 76.95%)d 0.00( 0.09%) 0.0000 0.4792 0.0052 -0.0006 -0.5771 -0.0032 0.0827 0.0198 0.6551 -0.0098 0.0008 -0.0247 -0.0034 0.0085 0.0128 ( 35.21%) 0.5934* H 6 s(100.00%) 1.0000 0.0005 16. (1.98439) BD ( 1) C 5- H 7 ( 63.24%) 0.7952* C 5 s( 24.79%)p 3.03( 75.12%)d 0.00( 0.09%) 0.0000 0.4979 0.0034 -0.0006 0.5651 -0.0243 0.6546 0.0134 0.0507 -0.0038 0.0240 0.0029 0.0041 0.0011 -0.0158 ( 36.76%) 0.6063* H 7 s(100.00%) 1.0000 0.0004 17. (1.97824) BD ( 1) C 5- H 8 ( 64.40%) 0.8025* C 5 s( 24.66%)p 3.05( 75.26%)d 0.00( 0.08%) 0.0000 0.4966 0.0031 -0.0005 -0.4317 -0.0004 0.0529 0.0214 -0.7503 0.0079 -0.0004 0.0207 0.0031 0.0058 0.0181 ( 35.60%) 0.5967* H 8 s(100.00%) 1.0000 0.0008 18. (1.98162) BD ( 1) C 9- H 10 ( 64.01%) 0.8000* C 9 s( 25.05%)p 2.99( 74.87%)d 0.00( 0.08%) 0.0000 0.5005 0.0031 -0.0005 0.5027 -0.0234 -0.7018 -0.0065 -0.0523 -0.0081 -0.0235 -0.0011 -0.0001 -0.0027 -0.0158 ( 35.99%) 0.6000* H 10 s(100.00%) 1.0000 0.0004 19. (1.94597) BD ( 1) C 9- H 11 ( 64.25%) 0.8016* C 9 s( 22.82%)p 3.38( 77.08%)d 0.00( 0.09%) 0.0000 0.4777 0.0069 -0.0005 -0.5351 -0.0084 -0.0937 -0.0200 0.6893 -0.0101 0.0000 -0.0237 0.0033 0.0070 0.0169 ( 35.75%) 0.5979* H 11 s(100.00%) 1.0000 0.0001 20. (1.97907) BD ( 1) C 9- H 12 ( 64.21%) 0.8013* C 9 s( 24.74%)p 3.04( 75.18%)d 0.00( 0.08%) 0.0000 0.4974 0.0027 -0.0005 -0.4868 0.0007 0.0591 -0.0233 -0.7147 0.0061 -0.0034 0.0219 -0.0086 0.0064 0.0140 ( 35.79%) 0.5983* H 12 s(100.00%) 1.0000 0.0005 ---------------- non-Lewis ---------------------------------------------------- 21. (0.02212) BD*( 1) C 1- C 2 ( 51.23%) 0.7158* C 1 s( 27.70%)p 2.61( 72.17%)d 0.00( 0.13%) 0.0000 0.5261 -0.0122 -0.0025 -0.8448 -0.0070 0.0498 0.0011 -0.0732 0.0086 -0.0042 0.0239 -0.0003 0.0248 -0.0112 ( 48.77%) -0.6984* C 2 s( 27.83%)p 2.59( 72.08%)d 0.00( 0.09%) 0.0000 0.5276 -0.0050 -0.0002 0.6440 -0.0032 -0.0488 0.0009 0.5509 0.0091 -0.0027 0.0210 -0.0006 0.0194 -0.0082 22. (0.02309) BD*( 1) C 1- O 3 ( 72.21%) 0.8498* C 1 s( 11.75%)p 7.49( 87.95%)d 0.03( 0.31%) 0.0000 0.3422 -0.0184 0.0040 0.2889 0.0273 -0.0032 -0.0189 -0.8909 -0.0335 0.0003 -0.0114 -0.0039 0.0062 0.0535 ( 27.79%) -0.5272* O 3 s( 18.40%)p 4.43( 81.45%)d 0.01( 0.14%) 0.0000 0.4290 0.0028 -0.0020 0.2705 0.0159 0.0214 -0.0069 0.8606 -0.0015 0.0087 -0.0031 0.0189 -0.0007 0.0316 23. (0.00983) BD*( 1) C 1- H 13 ( 36.41%) 0.6034* C 1 s( 30.28%)p 2.30( 69.62%)d 0.00( 0.09%) 0.0000 -0.5502 -0.0095 -0.0002 -0.3546 -0.0134 -0.6817 0.0302 -0.3231 -0.0177 -0.0175 -0.0077 -0.0132 0.0162 0.0121 ( 63.59%) -0.7974* H 13 s(100.00%) -1.0000 -0.0020 24. (0.01099) BD*( 1) C 1- H 14 ( 35.76%) 0.5980* C 1 s( 30.24%)p 2.30( 69.67%)d 0.00( 0.09%) 0.0000 -0.5499 -0.0044 -0.0005 -0.2733 -0.0158 0.7282 -0.0275 -0.3010 -0.0092 0.0131 -0.0062 0.0116 0.0193 0.0134 ( 64.24%) -0.8015* H 14 s(100.00%) -1.0000 -0.0022 25. (0.14819) BD*( 1) C 2- O 3 ( 79.01%) 0.8888* C 2 s( 3.84%)p24.94( 95.86%)d 0.08( 0.30%) 0.0000 0.1959 0.0005 0.0067 0.5383 -0.0102 -0.0143 -0.0208 -0.8174 0.0014 -0.0010 -0.0460 -0.0007 0.0289 0.0040 ( 20.99%) -0.4582* O 3 s( 11.02%)p 8.06( 88.82%)d 0.01( 0.15%) 0.0000 0.3318 0.0132 0.0001 -0.9257 0.0111 0.1269 -0.0033 0.1222 -0.0123 -0.0246 -0.0289 0.0041 0.0088 -0.0005 26. (0.01655) BD*( 1) C 2- C 5 ( 47.27%) 0.6875* C 2 s( 33.98%)p 1.94( 65.97%)d 0.00( 0.05%) 0.0000 0.5829 0.0033 -0.0002 -0.3391 -0.0101 0.7316 -0.0063 -0.0968 0.0004 -0.0104 0.0038 -0.0060 -0.0139 -0.0131 ( 52.73%) -0.7262* C 5 s( 27.56%)p 2.62( 72.35%)d 0.00( 0.08%) 0.0000 0.5248 -0.0154 0.0020 0.3998 0.0129 -0.7479 -0.0129 0.0637 -0.0003 -0.0202 0.0010 -0.0045 -0.0141 -0.0134 27. (0.01592) BD*( 1) C 2- C 9 ( 46.77%) 0.6839* C 2 s( 34.29%)p 1.91( 65.66%)d 0.00( 0.05%) 0.0000 0.5856 0.0015 -0.0005 -0.4226 -0.0054 -0.6795 0.0081 -0.1269 -0.0008 0.0125 0.0055 0.0067 -0.0100 -0.0124 ( 53.23%) -0.7296* C 9 s( 27.38%)p 2.65( 72.54%)d 0.00( 0.08%) 0.0000 0.5230 -0.0170 0.0019 0.4713 0.0152 0.7020 0.0126 0.1001 -0.0017 0.0224 0.0032 0.0062 -0.0100 -0.0131 28. (0.00602) BD*( 1) O 3- H 4 ( 22.20%) 0.4712* O 3 s( 23.02%)p 3.34( 76.79%)d 0.01( 0.19%) 0.0000 -0.4795 0.0138 -0.0015 -0.2341 -0.0104 -0.7763 -0.0022 0.3313 0.0237 -0.0127 0.0010 0.0084 0.0357 0.0206 ( 77.80%) -0.8820* H 4 s(100.00%) -1.0000 0.0031 29. (0.00565) BD*( 1) C 5- H 6 ( 35.21%) 0.5934* C 5 s( 22.96%)p 3.35( 76.95%)d 0.00( 0.09%) 0.0000 -0.4792 -0.0052 0.0006 0.5771 0.0032 -0.0827 -0.0198 -0.6551 0.0098 -0.0008 0.0247 0.0034 -0.0085 -0.0128 ( 64.79%) -0.8049* H 6 s(100.00%) -1.0000 -0.0005 30. (0.00448) BD*( 1) C 5- H 7 ( 36.76%) 0.6063* C 5 s( 24.79%)p 3.03( 75.12%)d 0.00( 0.09%) 0.0000 -0.4979 -0.0034 0.0006 -0.5651 0.0243 -0.6546 -0.0134 -0.0507 0.0038 -0.0240 -0.0029 -0.0041 -0.0011 0.0158 ( 63.24%) -0.7952* H 7 s(100.00%) -1.0000 -0.0004 31. (0.00586) BD*( 1) C 5- H 8 ( 35.60%) 0.5967* C 5 s( 24.66%)p 3.05( 75.26%)d 0.00( 0.08%) 0.0000 -0.4966 -0.0031 0.0005 0.4317 0.0004 -0.0529 -0.0214 0.7503 -0.0079 0.0004 -0.0207 -0.0031 -0.0058 -0.0181 ( 64.40%) -0.8025* H 8 s(100.00%) -1.0000 -0.0008 32. (0.00391) BD*( 1) C 9- H 10 ( 35.99%) 0.6000* C 9 s( 25.05%)p 2.99( 74.87%)d 0.00( 0.08%) 0.0000 -0.5005 -0.0031 0.0005 -0.5027 0.0234 0.7018 0.0065 0.0523 0.0081 0.0235 0.0011 0.0001 0.0027 0.0158 ( 64.01%) -0.8000* H 10 s(100.00%) -1.0000 -0.0004 33. (0.00466) BD*( 1) C 9- H 11 ( 35.75%) 0.5979* C 9 s( 22.82%)p 3.38( 77.08%)d 0.00( 0.09%) 0.0000 -0.4777 -0.0069 0.0005 0.5351 0.0084 0.0937 0.0200 -0.6893 0.0101 0.0000 0.0237 -0.0033 -0.0070 -0.0169 ( 64.25%) -0.8016* H 11 s(100.00%) -1.0000 -0.0001 34. (0.00543) BD*( 1) C 9- H 12 ( 35.79%) 0.5983* C 9 s( 24.74%)p 3.04( 75.18%)d 0.00( 0.08%) 0.0000 -0.4974 -0.0027 0.0005 0.4868 -0.0007 -0.0591 0.0233 0.7147 -0.0061 0.0034 -0.0219 0.0086 -0.0064 -0.0140 ( 64.21%) -0.8013* H 12 s(100.00%) -1.0000 -0.0005 35. (0.00397) RY ( 1) C 1 s( 0.16%)p99.99( 91.73%)d50.61( 8.11%) 0.0000 0.0037 0.0350 0.0191 0.0094 0.0667 0.0449 0.9358 -0.0234 0.1857 -0.2195 0.0097 -0.1682 -0.0536 -0.0408 36. (0.00180) RY ( 2) C 1 s( 1.87%)p23.45( 43.87%)d29.01( 54.26%) 0.0000 0.0024 0.1086 0.0831 -0.0017 0.1019 -0.0111 -0.0999 -0.0333 0.6458 0.0108 -0.6018 0.2263 0.1193 -0.3391 37. (0.00072) RY ( 3) C 1 s( 6.03%)p 3.56( 21.47%)d12.02( 72.49%) 0.0000 0.0134 0.2429 -0.0336 -0.0083 -0.0500 -0.0011 0.2125 0.0240 -0.4080 -0.0823 -0.2909 0.7369 0.1387 0.2669 38. (0.00067) RY ( 4) C 1 s( 2.67%)p12.96( 34.55%)d23.55( 62.79%) 0.0000 -0.0059 0.0979 0.1305 0.0075 -0.3200 -0.0142 0.0183 -0.0319 0.4914 0.1483 0.5363 0.4516 -0.3037 0.1485 39. (0.00016) RY ( 5) C 1 s( 36.01%)p 1.45( 52.06%)d 0.33( 11.92%) 0.0000 -0.0181 0.5955 -0.0720 -0.0131 0.7152 -0.0052 -0.0643 -0.0046 0.0690 0.0640 0.3149 0.0042 0.1232 0.0282 40. (0.00003) RY ( 6) C 1 s( 28.23%)p 0.93( 26.23%)d 1.61( 45.54%) 41. (0.00003) RY ( 7) C 1 s( 0.50%)p10.61( 5.36%)d99.99( 94.14%) 42. (0.00001) RY ( 8) C 1 s( 41.59%)p 0.35( 14.73%)d 1.05( 43.68%) 43. (0.00000) RY ( 9) C 1 s( 9.46%)p 0.19( 1.76%)d 9.38( 88.78%) 44. (0.00000) RY (10) C 1 s( 73.51%)p 0.12( 8.84%)d 0.24( 17.65%) 45. (0.00391) RY ( 1) C 2 s( 2.06%)p44.87( 92.65%)d 2.56( 5.29%) 0.0000 -0.0060 0.1416 0.0237 0.0132 -0.6640 0.0061 0.6933 -0.0129 0.0666 0.0901 0.1302 0.0779 -0.1132 0.0946 46. (0.00275) RY ( 2) C 2 s( 1.71%)p54.86( 93.60%)d 2.75( 4.69%) 0.0000 -0.0088 0.1278 0.0253 -0.0108 -0.6997 -0.0127 -0.6677 0.0204 -0.0012 -0.1723 -0.0485 -0.0856 -0.0037 0.0869 47. (0.00198) RY ( 3) C 2 s( 2.21%)p15.82( 34.94%)d28.47( 62.85%) 0.0000 0.0023 0.1228 0.0837 -0.0247 -0.0086 0.0010 0.0881 0.0355 0.5828 -0.0390 -0.7288 0.0854 0.2973 0.0128 48. (0.00104) RY ( 4) C 2 s( 18.27%)p 1.01( 18.45%)d 3.46( 63.28%) 0.0000 0.0039 0.4261 0.0329 0.0247 0.2045 -0.0063 -0.0743 -0.0123 0.3693 -0.2569 0.1117 0.1938 -0.7002 0.1628 49. (0.00073) RY ( 5) C 2 s( 27.49%)p 0.20( 5.56%)d 2.44( 66.96%) 0.0000 0.0061 0.5239 0.0189 -0.0162 0.1263 0.0004 0.0472 -0.0028 -0.1926 -0.3321 0.2251 0.2637 0.5619 0.3512 50. (0.00052) RY ( 6) C 2 s( 21.37%)p 0.06( 1.21%)d 3.62( 77.41%) 0.0000 0.0055 0.4621 -0.0106 0.0006 0.0972 0.0019 -0.0305 0.0027 0.0416 0.5175 0.0124 -0.6654 0.0206 0.2511 51. (0.00037) RY ( 7) C 2 s( 0.16%)p34.55( 5.52%)d99.99( 94.32%) 0.0000 0.0007 0.0395 -0.0059 0.0004 -0.0228 0.0151 -0.2262 0.0021 0.0576 0.7154 0.0744 0.6413 0.0256 0.1178 52. (0.00029) RY ( 8) C 2 s( 27.65%)p 1.02( 28.34%)d 1.59( 44.01%) 0.0000 -0.0019 0.4523 -0.2682 0.0106 -0.0179 -0.0002 0.0452 0.0189 -0.5297 0.0383 -0.4394 0.1293 -0.1783 -0.4439 53. (0.00008) RY ( 9) C 2 s( 21.46%)p 0.94( 20.10%)d 2.72( 58.44%) 54. (0.00001) RY (10) C 2 s( 77.67%)p 0.00( 0.07%)d 0.29( 22.26%) 55. (0.00192) RY ( 1) O 3 s( 49.64%)p 0.74( 36.82%)d 0.27( 13.54%) 0.0000 -0.0035 0.7044 0.0140 0.0079 0.4915 0.0016 0.3492 -0.0109 -0.0675 -0.1277 0.2968 0.1754 -0.0148 -0.0009 56. (0.00095) RY ( 2) O 3 s( 0.30%)p99.99( 80.83%)d62.73( 18.87%) 0.0000 0.0129 0.0455 -0.0278 0.0068 -0.5241 0.0089 0.6989 -0.0016 0.2123 -0.0928 -0.2514 0.3391 0.0355 0.0262 57. (0.00046) RY ( 3) O 3 s( 8.85%)p 8.74( 77.38%)d 1.56( 13.77%) 0.0000 0.0009 0.2973 0.0099 0.0011 -0.5410 -0.0018 -0.1398 0.0129 -0.6792 0.1007 0.2308 0.0350 0.1716 -0.2088 58. (0.00026) RY ( 4) O 3 s( 34.85%)p 0.44( 15.36%)d 1.43( 49.78%) 0.0000 -0.0049 0.5866 0.0662 0.0185 -0.1412 0.0153 -0.3252 -0.0170 0.1644 0.1287 -0.5896 -0.1584 0.0647 0.3231 59. (0.00006) RY ( 5) O 3 s( 0.38%)p 7.83( 2.96%)d99.99( 96.66%) 60. (0.00001) RY ( 6) O 3 s( 0.81%)p38.82( 31.26%)d84.37( 67.94%) 61. (0.00001) RY ( 7) O 3 s( 47.12%)p 0.12( 5.58%)d 1.00( 47.30%) 62. (0.00000) RY ( 8) O 3 s( 2.57%)p 7.42( 19.07%)d30.49( 78.36%) 63. (0.00000) RY ( 9) O 3 s( 49.72%)p 0.07( 3.51%)d 0.94( 46.76%) 64. (0.00000) RY (10) O 3 s( 5.81%)p 4.78( 27.75%)d11.43( 66.43%) 65. (0.00074) RY ( 1) H 4 s(100.00%) 0.0031 1.0000 66. (0.00325) RY ( 1) C 5 s( 0.33%)p99.99( 95.13%)d13.81( 4.54%) 0.0000 0.0015 0.0572 0.0032 -0.0158 -0.8149 -0.0162 -0.4097 -0.0105 -0.3446 0.1071 -0.0902 0.0727 -0.1265 -0.0673 67. (0.00035) RY ( 2) C 5 s( 24.46%)p 2.14( 52.42%)d 0.95( 23.12%) 0.0000 -0.0114 0.4872 0.0838 0.0190 -0.0597 -0.0158 0.5710 -0.0124 -0.4402 -0.2680 -0.3131 0.2339 0.0795 0.0172 68. (0.00024) RY ( 3) C 5 s( 25.31%)p 1.36( 34.31%)d 1.60( 40.38%) 0.0000 -0.0057 0.4940 0.0953 0.0046 -0.3404 -0.0159 0.2630 0.0177 0.3968 -0.0149 0.4489 -0.4230 -0.1311 0.0772 69. (0.00009) RY ( 4) C 5 s( 21.98%)p 2.57( 56.50%)d 0.98( 21.51%) 70. (0.00004) RY ( 5) C 5 s( 16.08%)p 2.81( 45.16%)d 2.41( 38.76%) 71. (0.00002) RY ( 6) C 5 s( 16.83%)p 0.18( 3.06%)d 4.76( 80.11%) 72. (0.00001) RY ( 7) C 5 s( 6.38%)p 0.37( 2.33%)d14.31( 91.29%) 73. (0.00000) RY ( 8) C 5 s( 8.48%)p 0.37( 3.16%)d10.43( 88.36%) 74. (0.00000) RY ( 9) C 5 s( 67.01%)p 0.08( 5.69%)d 0.41( 27.30%) 75. (0.00000) RY (10) C 5 s( 13.16%)p 0.19( 2.55%)d 6.41( 84.29%) 76. (0.00046) RY ( 1) H 6 s(100.00%) -0.0005 1.0000 77. (0.00065) RY ( 1) H 7 s(100.00%) -0.0004 1.0000 78. (0.00058) RY ( 1) H 8 s(100.00%) -0.0008 1.0000 79. (0.00342) RY ( 1) C 9 s( 0.21%)p99.99( 95.82%)d18.88( 3.97%) 0.0000 0.0013 0.0458 0.0025 -0.0163 -0.7746 0.0195 0.5102 -0.0111 -0.3116 -0.0711 -0.1032 -0.0363 -0.1379 -0.0609 80. (0.00088) RY ( 2) C 9 s( 0.01%)p99.99( 88.53%)d99.99( 11.46%) 0.0000 0.0044 0.0008 0.0097 -0.0014 -0.3296 0.0036 0.0776 0.0158 0.8777 -0.1018 0.2727 0.1629 -0.0511 0.0274 81. (0.00038) RY ( 3) C 9 s( 34.76%)p 1.72( 59.82%)d 0.16( 5.42%) 0.0000 -0.0131 0.5828 0.0883 0.0244 -0.3981 0.0228 -0.6612 -0.0029 -0.0379 0.2125 -0.0778 -0.0347 0.0112 0.0401 82. (0.00009) RY ( 4) C 9 s( 42.68%)p 0.52( 22.08%)d 0.83( 35.24%) 83. (0.00005) RY ( 5) C 9 s( 9.08%)p 2.19( 19.88%)d 7.82( 71.04%) 84. (0.00002) RY ( 6) C 9 s( 2.67%)p 0.98( 2.62%)d35.44( 94.71%) 85. (0.00001) RY ( 7) C 9 s( 24.90%)p 0.13( 3.34%)d 2.88( 71.76%) 86. (0.00000) RY ( 8) C 9 s( 15.07%)p 0.04( 0.60%)d 5.60( 84.33%) 87. (0.00000) RY ( 9) C 9 s( 24.35%)p 0.06( 1.44%)d 3.05( 74.21%) 88. (0.00000) RY (10) C 9 s( 46.27%)p 0.13( 6.20%)d 1.03( 47.53%) 89. (0.00064) RY ( 1) H 10 s(100.00%) -0.0004 1.0000 90. (0.00043) RY ( 1) H 11 s(100.00%) -0.0001 1.0000 91. (0.00051) RY ( 1) H 12 s(100.00%) -0.0005 1.0000 92. (0.00060) RY ( 1) H 13 s(100.00%) -0.0020 1.0000 93. (0.00061) RY ( 1) H 14 s(100.00%) -0.0022 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 =============================================================================== 6. LP ( 1) O 3 -- -- 118.9 279.7 -- -- -- -- 7. BD ( 1) C 1- C 2 113.2 176.2 97.8 176.5 15.3 52.4 355.8 14.4 8. BD ( 1) C 1- O 3 177.2 339.8 164.5 357.6 12.8 16.0 5.8 18.6 9. BD ( 1) C 1- H 13 66.2 62.6 67.2 63.1 1.2 -- -- -- 11. BD ( 1) C 2- O 3 122.7 355.3 142.6 356.8 19.8 80.4 171.9 23.4 12. BD ( 1) C 2- C 5 95.9 116.3 96.8 114.6 1.9 85.5 298.0 2.1 13. BD ( 1) C 2- C 9 98.2 237.2 99.3 238.6 1.8 83.1 56.2 1.7 14. BD ( 1) O 3- H 4 111.1 73.4 112.1 73.2 1.0 -- -- -- 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 6. LP ( 1) O 3 23. BD*( 1) C 1- H 13 1.09 1.04 0.030 6. LP ( 1) O 3 24. BD*( 1) C 1- H 14 1.00 1.06 0.029 6. LP ( 1) O 3 45. RY ( 1) C 2 0.52 1.56 0.025 7. BD ( 1) C 1- C 2 31. BD*( 1) C 5- H 8 1.25 1.07 0.033 7. BD ( 1) C 1- C 2 34. BD*( 1) C 9- H 12 1.25 1.08 0.033 7. BD ( 1) C 1- C 2 55. RY ( 1) O 3 1.47 1.95 0.048 7. BD ( 1) C 1- C 2 66. RY ( 1) C 5 1.09 1.38 0.035 7. BD ( 1) C 1- C 2 79. RY ( 1) C 9 1.14 1.38 0.035 8. BD ( 1) C 1- O 3 21. BD*( 1) C 1- C 2 0.72 1.05 0.025 8. BD ( 1) C 1- O 3 25. BD*( 1) C 2- O 3 7.53 0.68 0.064 8. BD ( 1) C 1- O 3 26. BD*( 1) C 2- C 5 0.60 1.07 0.023 8. BD ( 1) C 1- O 3 27. BD*( 1) C 2- C 9 0.56 1.08 0.022 9. BD ( 1) C 1- H 13 27. BD*( 1) C 2- C 9 2.74 0.94 0.045 9. BD ( 1) C 1- H 13 45. RY ( 1) C 2 1.49 1.51 0.042 10. BD ( 1) C 1- H 14 26. BD*( 1) C 2- C 5 2.69 0.92 0.044 10. BD ( 1) C 1- H 14 28. BD*( 1) O 3- H 4 0.89 0.91 0.025 10. BD ( 1) C 1- H 14 46. RY ( 2) C 2 1.36 1.49 0.040 10. BD ( 1) C 1- H 14 56. RY ( 2) O 3 0.56 1.67 0.027 11. BD ( 1) C 2- O 3 21. BD*( 1) C 1- C 2 1.01 0.91 0.027 11. BD ( 1) C 2- O 3 22. BD*( 1) C 1- O 3 9.16 0.69 0.071 11. BD ( 1) C 2- O 3 23. BD*( 1) C 1- H 13 1.00 1.00 0.028 11. BD ( 1) C 2- O 3 24. BD*( 1) C 1- H 14 1.11 1.01 0.030 11. BD ( 1) C 2- O 3 29. BD*( 1) C 5- H 6 1.50 0.99 0.034 11. BD ( 1) C 2- O 3 33. BD*( 1) C 9- H 11 1.43 1.00 0.034 11. BD ( 1) C 2- O 3 36. RY ( 2) C 1 1.50 1.81 0.046 12. BD ( 1) C 2- C 5 24. BD*( 1) C 1- H 14 1.11 1.06 0.031 12. BD ( 1) C 2- C 5 27. BD*( 1) C 2- C 9 0.56 1.00 0.021 12. BD ( 1) C 2- C 5 32. BD*( 1) C 9- H 10 0.96 1.07 0.029 12. BD ( 1) C 2- C 5 35. RY ( 1) C 1 1.09 1.63 0.038 12. BD ( 1) C 2- C 5 79. RY ( 1) C 9 1.03 1.37 0.033 13. BD ( 1) C 2- C 9 23. BD*( 1) C 1- H 13 1.12 1.04 0.030 13. BD ( 1) C 2- C 9 26. BD*( 1) C 2- C 5 0.56 0.98 0.021 13. BD ( 1) C 2- C 9 30. BD*( 1) C 5- H 7 1.11 1.04 0.030 13. BD ( 1) C 2- C 9 35. RY ( 1) C 1 1.06 1.63 0.037 13. BD ( 1) C 2- C 9 66. RY ( 1) C 5 0.98 1.37 0.033 14. BD ( 1) O 3- H 4 24. BD*( 1) C 1- H 14 0.70 1.22 0.026 14. BD ( 1) O 3- H 4 35. RY ( 1) C 1 0.63 1.80 0.030 14. BD ( 1) O 3- H 4 45. RY ( 1) C 2 0.75 1.73 0.032 15. BD ( 1) C 5- H 6 25. BD*( 1) C 2- O 3 11.81 0.47 0.066 16. BD ( 1) C 5- H 7 25. BD*( 1) C 2- O 3 0.81 0.48 0.018 16. BD ( 1) C 5- H 7 27. BD*( 1) C 2- C 9 3.46 0.88 0.049 17. BD ( 1) C 5- H 8 21. BD*( 1) C 1- C 2 3.71 0.84 0.050 17. BD ( 1) C 5- H 8 25. BD*( 1) C 2- O 3 1.96 0.47 0.027 18. BD ( 1) C 9- H 10 25. BD*( 1) C 2- O 3 1.38 0.46 0.023 18. BD ( 1) C 9- H 10 26. BD*( 1) C 2- C 5 3.63 0.86 0.050 19. BD ( 1) C 9- H 11 25. BD*( 1) C 2- O 3 11.86 0.46 0.066 20. BD ( 1) C 9- H 12 21. BD*( 1) C 1- C 2 3.97 0.83 0.051 20. BD ( 1) C 9- H 12 25. BD*( 1) C 2- O 3 1.39 0.46 0.023 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C4H9O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.47595 2. CR ( 1) C 2 1.99999 -10.50002 3. CR ( 1) O 3 2.00000 -19.45716 4. CR ( 1) C 5 1.99999 -10.38904 5. CR ( 1) C 9 1.99999 -10.37791 6. LP ( 1) O 3 1.98879 -0.78578 23(v),24(v),45(v) 7. BD ( 1) C 1- C 2 1.98481 -0.79384 55(v),31(v),34(v),79(v) 66(v) 8. BD ( 1) C 1- O 3 1.97960 -0.87222 25(g),21(g),26(v),27(v) 9. BD ( 1) C 1- H 13 1.99089 -0.73268 27(v),45(v) 10. BD ( 1) C 1- H 14 1.98864 -0.72323 26(v),46(v),28(v),56(v) 11. BD ( 1) C 2- O 3 1.96506 -0.73790 22(g),36(v),29(v),33(v) 24(v),21(g),23(v) 12. BD ( 1) C 2- C 5 1.98729 -0.78679 24(v),35(v),79(v),32(v) 27(g) 13. BD ( 1) C 2- C 9 1.98584 -0.77985 23(v),30(v),35(v),66(v) 26(g) 14. BD ( 1) O 3- H 4 1.99345 -0.95222 45(v),24(v),35(v) 15. BD ( 1) C 5- H 6 1.94684 -0.66244 25(v) 16. BD ( 1) C 5- H 7 1.98439 -0.67437 27(v),25(v) 17. BD ( 1) C 5- H 8 1.97824 -0.66592 21(v),25(v) 18. BD ( 1) C 9- H 10 1.98162 -0.65820 26(v),25(v) 19. BD ( 1) C 9- H 11 1.94597 -0.65360 25(v) 20. BD ( 1) C 9- H 12 1.97907 -0.65531 21(v),25(v) ------ non-Lewis ---------------------------------- 21. BD*( 1) C 1- C 2 0.02212 0.17658 22. BD*( 1) C 1- O 3 0.02309 -0.05245 23. BD*( 1) C 1- H 13 0.00983 0.25739 24. BD*( 1) C 1- H 14 0.01099 0.27255 25. BD*( 1) C 2- O 3 0.14819 -0.19465 26. BD*( 1) C 2- C 5 0.01655 0.19880 27. BD*( 1) C 2- C 9 0.01592 0.20926 28. BD*( 1) O 3- H 4 0.00602 0.18372 29. BD*( 1) C 5- H 6 0.00565 0.25572 30. BD*( 1) C 5- H 7 0.00448 0.25907 31. BD*( 1) C 5- H 8 0.00586 0.27198 32. BD*( 1) C 9- H 10 0.00391 0.28319 33. BD*( 1) C 9- H 11 0.00466 0.26108 34. BD*( 1) C 9- H 12 0.00543 0.28252 35. RY ( 1) C 1 0.00397 0.84777 36. RY ( 2) C 1 0.00180 1.07069 37. RY ( 3) C 1 0.00072 1.34557 38. RY ( 4) C 1 0.00067 1.34048 39. RY ( 5) C 1 0.00016 0.81441 40. RY ( 6) C 1 0.00003 1.19272 41. RY ( 7) C 1 0.00003 1.70840 42. RY ( 8) C 1 0.00001 2.09748 43. RY ( 9) C 1 0.00000 1.88220 44. RY (10) C 1 0.00000 3.16489 45. RY ( 1) C 2 0.00391 0.77459 46. RY ( 2) C 2 0.00275 0.77104 47. RY ( 3) C 2 0.00198 1.44330 48. RY ( 4) C 2 0.00104 1.50090 49. RY ( 5) C 2 0.00073 1.59093 50. RY ( 6) C 2 0.00052 1.52441 51. RY ( 7) C 2 0.00037 1.88885 52. RY ( 8) C 2 0.00029 1.65260 53. RY ( 9) C 2 0.00008 2.15578 54. RY (10) C 2 0.00001 3.33714 55. RY ( 1) O 3 0.00192 1.15272 56. RY ( 2) O 3 0.00095 0.94274 57. RY ( 3) O 3 0.00046 0.95512 58. RY ( 4) O 3 0.00026 1.73224 59. RY ( 5) O 3 0.00006 1.64208 60. RY ( 6) O 3 0.00001 1.50751 61. RY ( 7) O 3 0.00001 2.50895 62. RY ( 8) O 3 0.00000 1.75705 63. RY ( 9) O 3 0.00000 2.62146 64. RY (10) O 3 0.00000 1.92188 65. RY ( 1) H 4 0.00074 0.44302 66. RY ( 1) C 5 0.00325 0.58780 67. RY ( 2) C 5 0.00035 0.96919 68. RY ( 3) C 5 0.00024 1.20714 69. RY ( 4) C 5 0.00009 1.05926 70. RY ( 5) C 5 0.00004 1.29520 71. RY ( 6) C 5 0.00002 2.13533 72. RY ( 7) C 5 0.00001 1.65572 73. RY ( 8) C 5 0.00000 1.98436 74. RY ( 9) C 5 0.00000 3.02807 75. RY (10) C 5 0.00000 1.75075 76. RY ( 1) H 6 0.00046 0.48754 77. RY ( 1) H 7 0.00065 0.48566 78. RY ( 1) H 8 0.00058 0.48592 79. RY ( 1) C 9 0.00342 0.58138 80. RY ( 2) C 9 0.00088 0.67724 81. RY ( 3) C 9 0.00038 0.72980 82. RY ( 4) C 9 0.00009 1.56992 83. RY ( 5) C 9 0.00005 1.62607 84. RY ( 6) C 9 0.00002 1.73624 85. RY ( 7) C 9 0.00001 2.09559 86. RY ( 8) C 9 0.00000 2.13603 87. RY ( 9) C 9 0.00000 2.38296 88. RY (10) C 9 0.00000 2.25665 89. RY ( 1) H 10 0.00064 0.49653 90. RY ( 1) H 11 0.00043 0.49771 91. RY ( 1) H 12 0.00051 0.49664 92. RY ( 1) H 13 0.00060 0.41266 93. RY ( 1) H 14 0.00061 0.41563 ------------------------------- Total Lewis 39.68047 ( 99.2012%) Valence non-Lewis 0.28270 ( 0.7068%) Rydberg non-Lewis 0.03683 ( 0.0921%) ------------------------------- Total unit 1 40.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 3 1 END BOND S 1 2 S 1 3 S 1 13 S 1 14 S 2 3 S 2 5 S 2 9 S 3 4 S 5 6 S 5 7 S 5 8 S 9 10 S 9 11 S 9 12 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) 5 initial TOPO matrices: NLS = 1; NBI = 4; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 6/6 0.05777263 6 17 0 25 0 1.019 0.990 2 18/35 0.05483235 23 51 0 0 0 0.102 0.052 QPNRT(18/35): D(0)=0.05870696; D(w)=0.05483235; dbmax=0.102; dbrms=0.052 Timing(sec): search=0.44; Gram matrix=0.02; 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 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 1 0 0 0 0 0 0 0 0 0 1 1 2. C 1 0 1 0 1 0 0 0 1 0 0 0 0 0 3. O 1 1 1 1 0 0 0 0 0 0 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 5. C 0 1 0 0 0 1 1 1 0 0 0 0 0 0 6. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 9. C 0 1 0 0 0 0 0 0 0 1 1 1 0 0 10. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 13. H 1 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 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 67.43 2 6.83 C 1- C 2, ( C 1- O 3), ( C 2- O 3), O 3 3 6.12 ( C 2- O 3), C 2- C 9, ( C 9- H 11), O 3 4 6.09 ( C 2- O 3), C 2- C 5, ( C 5- H 6), O 3 5 2.10 ( C 2- C 5), C 2- C 9, ( C 9- H 10), C 5 6 1.54 C 2- C 5, ( C 2- C 9), ( C 5- H 7), C 9 7 1.30 ( C 1- C 2), C 2- C 9, ( C 9- H 12), C 1 8 1.29 C 1- C 2, ( C 1- H 14), ( C 2- C 5), H 14 9 1.13 ( C 1- C 2), C 2- C 5, ( C 5- H 8), C 1 10 1.02 C 2- C 5, ( C 2- C 9), ( C 5- H 7), H 7 11 0.97 ( C 1- C 2), C 2- C 9, ( C 9- H 12), H 12 12 0.93 C 1- C 2, ( C 1- O 3), ( C 2- O 3), O 3 13 0.89 C 1- C 2, ( C 1- H 13), ( C 2- C 9), H 13 14 0.88 ( C 1- C 2), C 2- C 5, ( C 5- H 8), H 8 15 0.53 C 1- C 2, ( C 1- H 13), ( C 2- C 9), C 9 16 0.36 ( C 2- O 3), C 2- C 5, ( C 5- H 6), H 6 17 0.33 ( C 2- O 3), C 2- C 9, ( C 9- H 11), H 11 18 0.23 C 1- C 2, ( C 1- H 14), ( C 2- C 5), C 5 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 0.0243 1.0643 0.9224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.0078 0.5135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0565 0.4089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0643 0.0000 0.7932 0.0000 1.0741 0.0000 0.0000 0.0000 1.0683 c 1.0078 --- 0.3333 0.0000 0.9328 0.0000 0.0000 0.0000 0.9188 i 0.0565 --- 0.4600 0.0000 0.1414 0.0000 0.0000 0.0000 0.1495 3. O t 0.9224 0.7932 1.1998 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.5135 0.3333 --- 0.4400 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.4089 0.4600 --- 0.5600 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.4400 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.5600 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 1.0741 0.0000 0.0000 0.0233 0.9354 0.9743 0.9799 0.0000 c 0.0000 0.9328 0.0000 0.0000 --- 0.6587 0.7164 0.6977 0.0000 i 0.0000 0.1414 0.0000 0.0000 --- 0.2767 0.2580 0.2822 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.9354 0.0036 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6587 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2767 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.9743 0.0000 0.0102 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7164 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2580 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.9799 0.0000 0.0000 0.0088 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6977 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2822 0.0000 0.0000 --- 0.0000 9. C t 0.0000 1.0683 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0208 c 0.0000 0.9188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.1495 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9790 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7047 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2743 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9354 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6689 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2666 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9773 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6996 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2777 13. H t 0.9857 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.9848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2806 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 ---- ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.9857 0.9848 c 0.0000 0.0000 0.0000 0.7178 0.7042 i 0.0000 0.0000 0.0000 0.2680 0.2806 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 3. O t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 0.9790 0.9354 0.9773 0.0000 0.0000 c 0.7047 0.6689 0.6996 0.0000 0.0000 i 0.2743 0.2666 0.2777 0.0000 0.0000 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0033 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0097 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0089 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0129 c 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9572 2.9433 1.0139 7.9630 2. C 4.0000 3.1927 0.8073 8.0000 3. O 2.7156 1.2867 1.4290 7.8308 4. H 1.0000 0.4400 0.5600 2.0000 5. C 3.9638 3.0055 0.9583 7.9742 6. H 0.9354 0.6587 0.2767 1.8781 7. H 0.9743 0.7164 0.2580 1.9691 8. H 0.9799 0.6977 0.2822 1.9773 9. C 3.9601 2.9920 0.9681 7.9618 10. H 0.9790 0.7047 0.2743 1.9580 11. H 0.9354 0.6689 0.2666 1.8776 12. H 0.9773 0.6996 0.2777 1.9741 13. H 0.9857 0.7178 0.2680 1.9893 14. H 0.9848 0.7042 0.2806 1.9953 $NRTSTR STR ! Wgt=67.43%; rhoNL=0.31953; D(0)=0.05871 LONE 3 1 END BOND S 1 2 S 1 3 S 1 13 S 1 14 S 2 3 S 2 5 S 2 9 S 3 4 S 5 6 S 5 7 S 5 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=6.83%; rhoNL=1.86780; D(0)=0.14176 LONE 3 2 END BOND D 1 2 S 1 13 S 1 14 S 2 5 S 2 9 S 3 4 S 5 6 S 5 7 S 5 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=6.12%; rhoNL=1.36326; D(0)=0.12112 LONE 3 2 END BOND S 1 2 S 1 3 S 1 13 S 1 14 S 2 5 D 2 9 S 3 4 S 5 6 S 5 7 S 5 8 S 9 10 S 9 12 END END STR ! Wgt=6.09%; rhoNL=1.35382; D(0)=0.12070 LONE 3 2 END BOND S 1 2 S 1 3 S 1 13 S 1 14 D 2 5 S 2 9 S 3 4 S 5 7 S 5 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=2.10%; rhoNL=2.03585; D(0)=0.14799 LONE 3 1 5 1 END BOND S 1 2 S 1 3 S 1 13 S 1 14 S 2 3 D 2 9 S 3 4 S 5 6 S 5 7 S 5 8 S 9 11 S 9 12 END END STR ! Wgt=1.54%; rhoNL=2.05882; D(0)=0.14882 LONE 3 1 9 1 END BOND S 1 2 S 1 3 S 1 13 S 1 14 S 2 3 D 2 5 S 3 4 S 5 6 S 5 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.30%; rhoNL=2.00231; D(0)=0.14677 LONE 1 1 3 1 END BOND S 1 3 S 1 13 S 1 14 S 2 3 S 2 5 D 2 9 S 3 4 S 5 6 S 5 7 S 5 8 S 9 10 S 9 11 END END STR ! Wgt=1.29%; rhoNL=2.27225; D(0)=0.15634 LONE 3 1 14 1 END BOND D 1 2 S 1 3 S 1 13 S 2 3 S 2 9 S 3 4 S 5 6 S 5 7 S 5 8 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.13%; rhoNL=2.00052; D(0)=0.14670 LONE 1 1 3 1 END BOND S 1 3 S 1 13 S 1 14 S 2 3 D 2 5 S 2 9 S 3 4 S 5 6 S 5 7 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.02%; rhoNL=2.26207; D(0)=0.15599 LONE 3 1 7 1 END BOND S 1 2 S 1 3 S 1 13 S 1 14 S 2 3 D 2 5 S 3 4 S 5 6 S 5 8 S 9 10 S 9 11 S 9 12 END END $END NBO analysis completed in 0.93 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 52514635 words (400.65 MB) Maximum scratch memory used by G16NBO was 21904 words (0.17 MB) Opening RunExU unformatted file "/scratch/webmo-13362/513690/Gau-10437.EUF" Read unf file /scratch/webmo-13362/513690/Gau-10437.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C4H9O(+1) protonated 2,2-dimethyloxirane NAtoms= 14 NBasis= 93 NBsUse= 93 ICharg= 1 Multip= 1 NE= 40 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= 14 LenBuf= 4000 NRI=1 N= 14 Recovered energy= -232.754331329 dipole= 0.347155003003 0.570802410066 0.276929282821 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\C4H9O1(1+)\BESSELMAN\11-Aug-2 020\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectiv ity\\C4H9O(+1) protonated 2,2-dimethyloxirane\\1,1\C\C,1,1.469995981\O ,1,1.494864389,2,69.55714361\H,3,0.981364333,1,110.873333,2,101.423086 ,0\C,2,1.495670544,1,119.9795577,3,-97.65376804,0\H,5,1.099047821,2,10 7.0052562,1,-101.8164827,0\H,5,1.09423705,2,113.3143154,1,16.12254195, 0\H,5,1.093806891,2,111.5236072,1,141.2756467,0\C,2,1.492918776,1,119. 7818109,3,92.89208581,0\H,9,1.092242016,2,112.3513637,1,-21.90429131,0 \H,9,1.099371258,2,107.0671804,1,96.52056497,0\H,9,1.093111709,2,111.4 847387,1,-145.8386375,0\H,1,1.087681338,2,119.7209059,3,106.040667,0\H ,1,1.08621233,2,119.7959811,3,-101.0650675,0\\Version=ES64L-G16RevC.01 \State=1-A\HF=-232.7543313\RMSD=2.457e-09\Dipole=-0.1421132,-0.5905671 ,-0.3924999\Quadrupole=-1.8458931,0.5032371,1.342656,-2.1103816,-0.957 114,1.03487\PG=C01 [X(C4H9O1)]\\@ The archive entry for this job was punched. THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 0 hours 1 minutes 30.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 11 16:02:34 2020.