Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023222/Gau-25784.inp" -scrdir="/home/scan-user-1/run/10023222/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 25785. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 24-Nov-2016 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3100400.cx1b/rwf ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.13686 -0.00019 0.09389 C -0.98123 0.66518 0.03155 C -0.98146 -0.6649 0.03159 H 1.53452 -0.00027 1.12373 H -1.77445 1.39463 0.07216 H -1.77491 -1.39412 0.0721 H 1.94905 -0.00023 -0.63809 O 0.31362 -1.15101 -0.09827 O 0.31398 1.15094 -0.09825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 estimate D2E/DX2 ! ! R2 R(1,7) 1.0934 estimate D2E/DX2 ! ! R3 R(1,8) 1.4279 estimate D2E/DX2 ! ! R4 R(1,9) 1.428 estimate D2E/DX2 ! ! R5 R(2,3) 1.3301 estimate D2E/DX2 ! ! R6 R(2,5) 1.0784 estimate D2E/DX2 ! ! R7 R(2,9) 1.3894 estimate D2E/DX2 ! ! R8 R(3,6) 1.0784 estimate D2E/DX2 ! ! R9 R(3,8) 1.3894 estimate D2E/DX2 ! ! A1 A(4,1,7) 110.9128 estimate D2E/DX2 ! ! A2 A(4,1,8) 109.46 estimate D2E/DX2 ! ! A3 A(4,1,9) 109.4602 estimate D2E/DX2 ! ! A4 A(7,1,8) 109.7634 estimate D2E/DX2 ! ! A5 A(7,1,9) 109.7559 estimate D2E/DX2 ! ! A6 A(8,1,9) 107.4186 estimate D2E/DX2 ! ! A7 A(3,2,5) 132.5539 estimate D2E/DX2 ! ! A8 A(3,2,9) 110.4745 estimate D2E/DX2 ! ! A9 A(5,2,9) 116.9189 estimate D2E/DX2 ! ! A10 A(2,3,6) 132.5578 estimate D2E/DX2 ! ! A11 A(2,3,8) 110.4694 estimate D2E/DX2 ! ! A12 A(6,3,8) 116.9196 estimate D2E/DX2 ! ! A13 A(1,8,3) 104.0538 estimate D2E/DX2 ! ! A14 A(1,9,2) 104.0509 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 100.565 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -137.4822 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -18.197 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -100.5674 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 137.4845 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 18.1944 estimate D2E/DX2 ! ! D7 D(5,2,3,6) 0.0108 estimate D2E/DX2 ! ! D8 D(5,2,3,8) 177.2056 estimate D2E/DX2 ! ! D9 D(9,2,3,6) -177.1985 estimate D2E/DX2 ! ! D10 D(9,2,3,8) -0.0037 estimate D2E/DX2 ! ! D11 D(3,2,9,1) -11.375 estimate D2E/DX2 ! ! D12 D(5,2,9,1) 170.9302 estimate D2E/DX2 ! ! D13 D(2,3,8,1) 11.3812 estimate D2E/DX2 ! ! D14 D(6,3,8,1) -170.9359 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136856 -0.000189 0.093889 2 6 0 -0.981227 0.665181 0.031553 3 6 0 -0.981463 -0.664897 0.031593 4 1 0 1.534520 -0.000269 1.123731 5 1 0 -1.774454 1.394630 0.072163 6 1 0 -1.774908 -1.394116 0.072095 7 1 0 1.949050 -0.000232 -0.638091 8 8 0 0.313619 -1.151011 -0.098267 9 8 0 0.313981 1.150939 -0.098247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221008 0.000000 3 C 2.221034 1.330078 0.000000 4 H 1.103953 2.822173 2.822174 0.000000 5 H 3.228269 1.078403 2.207291 3.741771 0.000000 6 H 3.228293 2.207324 1.078404 3.741799 2.788746 7 H 1.093368 3.078591 3.078662 1.809931 4.039131 8 O 1.427948 2.234286 1.389391 2.075593 3.296875 9 O 1.427983 1.389379 2.234344 2.075627 2.109499 6 7 8 9 6 H 0.000000 7 H 4.039200 0.000000 8 O 2.109518 2.071313 0.000000 9 O 3.296935 2.071250 2.301950 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 1.136856 -0.000185 0.093889 2 6 0 -0.981230 0.665177 0.031553 3 6 0 -0.981461 -0.664901 0.031593 4 1 0 1.534520 -0.000263 1.123731 5 1 0 -1.774459 1.394623 0.072163 6 1 0 -1.774903 -1.394123 0.072095 7 1 0 1.949050 -0.000225 -0.638091 8 8 0 0.313623 -1.151010 -0.098267 9 8 0 0.313976 1.150940 -0.098247 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9528718 8.5602864 4.5433422 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.148346294969 -0.000349238668 0.177424695809 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 Atom C1 Shell 2 SP 3 bf 2 - 5 2.148346294969 -0.000349238668 0.177424695809 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 Atom C1 Shell 3 SP 1 bf 6 - 9 2.148346294969 -0.000349238668 0.177424695809 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.148346294969 -0.000349238668 0.177424695809 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.854255340563 1.257002434800 0.059626727589 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 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.854255340563 1.257002434800 0.059626727589 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 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.854255340563 1.257002434800 0.059626727589 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.854255340563 1.257002434800 0.059626727589 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.854691643062 -1.256480722274 0.059702316635 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 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.854691643062 -1.256480722274 0.059702316635 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 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.854691643062 -1.256480722274 0.059702316635 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.854691643062 -1.256480722274 0.059702316635 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 2.899822348453 -0.000497524785 2.123544035952 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 2.899822348453 -0.000497524785 2.123544035952 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.353242436612 2.635455504028 0.136368505846 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -3.353242436612 2.635455504028 0.136368505846 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.354080091382 -2.634510693415 0.136240004469 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.354080091382 -2.634510693415 0.136240004469 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.683170522043 -0.000424590287 -1.205817038941 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 3.683170522043 -0.000424590287 -1.205817038941 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.592662191768 -2.175093633266 -0.185697518982 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 Atom O8 Shell 22 SP 3 bf 55 - 58 0.592662191768 -2.175093633266 -0.185697518982 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 Atom O8 Shell 23 SP 1 bf 59 - 62 0.592662191768 -2.175093633266 -0.185697518982 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.592662191768 -2.175093633266 -0.185697518982 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.593329531912 2.174961440930 -0.185659724459 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 Atom O9 Shell 26 SP 3 bf 70 - 73 0.593329531912 2.174961440930 -0.185659724459 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 Atom O9 Shell 27 SP 1 bf 74 - 77 0.593329531912 2.174961440930 -0.185659724459 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.593329531912 2.174961440930 -0.185659724459 0.8000000000D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6668215362 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 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. Keep R1 ints in memory in canonical form, NReq=7023057. 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) = -267.110479100 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0088 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17677 -19.17677 -10.29282 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10935 -1.01368 -0.76948 -0.65008 -0.61312 Alpha occ. eigenvalues -- -0.53939 -0.50519 -0.45206 -0.44141 -0.38873 Alpha occ. eigenvalues -- -0.36718 -0.35247 -0.33771 -0.19594 Alpha virt. eigenvalues -- 0.03795 0.11565 0.11925 0.13058 0.14116 Alpha virt. eigenvalues -- 0.16654 0.16675 0.19472 0.32419 0.39148 Alpha virt. eigenvalues -- 0.48286 0.51815 0.53323 0.54521 0.58044 Alpha virt. eigenvalues -- 0.60433 0.62295 0.66868 0.72949 0.80971 Alpha virt. eigenvalues -- 0.82785 0.83249 0.86841 0.89891 0.96005 Alpha virt. eigenvalues -- 1.00703 1.03438 1.05748 1.05965 1.15359 Alpha virt. eigenvalues -- 1.21344 1.28701 1.39386 1.44132 1.45443 Alpha virt. eigenvalues -- 1.51822 1.57126 1.68539 1.71641 1.86125 Alpha virt. eigenvalues -- 1.91126 1.93714 1.97949 1.99334 2.06400 Alpha virt. eigenvalues -- 2.14240 2.18738 2.24275 2.26755 2.37804 Alpha virt. eigenvalues -- 2.42053 2.52265 2.55138 2.68956 2.71573 Alpha virt. eigenvalues -- 2.72857 2.86873 2.90451 3.10271 3.91134 Alpha virt. eigenvalues -- 4.02930 4.14600 4.29393 4.33728 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17677 -19.17677 -10.29282 -10.23517 -10.23427 1 1 C 1S 0.00001 0.00002 0.99304 0.00001 0.00000 2 2S 0.00012 0.00034 0.04864 -0.00046 0.00000 3 2PX -0.00009 -0.00025 -0.00103 -0.00016 0.00000 4 2PY 0.00040 -0.00014 0.00000 0.00000 0.00001 5 2PZ -0.00003 -0.00009 -0.00016 -0.00008 0.00000 6 3S -0.00092 -0.00265 -0.01356 0.00268 0.00000 7 3PX 0.00025 0.00072 0.00058 -0.00191 0.00000 8 3PY -0.00113 0.00039 0.00000 0.00000 0.00029 9 3PZ 0.00012 0.00034 -0.00043 0.00030 0.00000 10 4XX 0.00006 0.00016 -0.00871 0.00026 0.00000 11 4YY 0.00012 0.00036 -0.00873 0.00005 0.00000 12 4ZZ 0.00001 0.00004 -0.00882 -0.00011 0.00000 13 4XY -0.00018 0.00006 0.00000 0.00000 0.00007 14 4XZ 0.00001 0.00004 0.00000 0.00008 0.00000 15 4YZ -0.00006 0.00002 0.00000 0.00000 -0.00003 16 2 C 1S 0.00001 -0.00001 -0.00010 0.70184 -0.70212 17 2S 0.00024 0.00016 -0.00034 0.03427 -0.03497 18 2PX 0.00034 0.00009 0.00006 0.00078 -0.00077 19 2PY 0.00012 0.00010 0.00015 0.00042 0.00010 20 2PZ -0.00004 -0.00002 0.00000 -0.00003 0.00006 21 3S -0.00204 -0.00053 0.00055 -0.00468 0.01147 22 3PX -0.00167 0.00013 0.00114 -0.00018 -0.00014 23 3PY -0.00031 -0.00043 -0.00080 -0.00011 -0.00280 24 3PZ 0.00017 0.00004 0.00001 -0.00005 -0.00001 25 4XX 0.00013 0.00001 0.00018 -0.00652 0.00617 26 4YY 0.00012 -0.00007 -0.00001 -0.00659 0.00628 27 4ZZ 0.00003 -0.00003 -0.00012 -0.00696 0.00680 28 4XY 0.00007 0.00008 -0.00002 0.00002 0.00004 29 4XZ -0.00001 0.00001 0.00001 -0.00005 0.00006 30 4YZ -0.00001 -0.00001 -0.00001 0.00001 0.00001 31 3 C 1S -0.00001 0.00000 -0.00010 0.70178 0.70218 32 2S -0.00009 0.00027 -0.00034 0.03426 0.03497 33 2PX -0.00021 0.00029 0.00006 0.00078 0.00077 34 2PY 0.00003 -0.00015 -0.00015 -0.00042 0.00010 35 2PZ 0.00002 -0.00004 0.00000 -0.00003 -0.00006 36 3S 0.00127 -0.00168 0.00055 -0.00468 -0.01147 37 3PX 0.00139 -0.00093 0.00114 -0.00018 0.00014 38 3PY 0.00002 0.00053 0.00080 0.00011 -0.00280 39 3PZ -0.00011 0.00014 0.00001 -0.00005 0.00001 40 4XX -0.00010 0.00008 0.00018 -0.00652 -0.00617 41 4YY -0.00014 0.00002 -0.00001 -0.00659 -0.00628 42 4ZZ -0.00004 0.00000 -0.00012 -0.00696 -0.00680 43 4XY 0.00000 -0.00011 0.00002 -0.00002 0.00004 44 4XZ 0.00001 0.00000 0.00001 -0.00005 -0.00006 45 4YZ 0.00000 0.00002 0.00001 -0.00001 0.00001 46 4 H 1S 0.00004 0.00012 -0.00007 -0.00024 0.00000 47 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 48 5 H 1S 0.00003 0.00011 0.00008 -0.00043 0.00031 49 2S -0.00022 0.00020 0.00066 0.00115 -0.00121 50 6 H 1S 0.00005 0.00011 0.00008 -0.00043 -0.00031 51 2S 0.00029 0.00002 0.00066 0.00115 0.00121 52 7 H 1S 0.00006 0.00016 -0.00019 -0.00001 0.00000 53 2S 0.00004 0.00013 0.00236 0.00035 0.00000 54 8 O 1S -0.43195 0.89383 -0.00007 0.00004 -0.00005 55 2S -0.01115 0.02326 0.00000 0.00043 0.00011 56 2PX 0.00014 -0.00026 -0.00010 0.00003 0.00003 57 2PY -0.00040 0.00079 0.00001 0.00007 -0.00003 58 2PZ -0.00007 0.00016 -0.00001 0.00004 -0.00001 59 3S -0.00592 0.01147 0.00123 -0.00178 0.00048 60 3PX 0.00021 -0.00019 0.00058 0.00030 0.00073 61 3PY -0.00012 0.00038 -0.00046 -0.00099 -0.00019 62 3PZ -0.00009 0.00004 0.00001 -0.00034 -0.00005 63 4XX 0.00357 -0.00736 -0.00023 -0.00019 -0.00051 64 4YY 0.00355 -0.00742 -0.00054 0.00014 -0.00013 65 4ZZ 0.00358 -0.00729 0.00010 0.00040 0.00020 66 4XY 0.00002 -0.00001 -0.00024 0.00011 0.00028 67 4XZ -0.00001 -0.00001 -0.00002 0.00005 0.00009 68 4YZ 0.00001 -0.00002 -0.00011 -0.00010 -0.00004 69 9 O 1S 0.89382 0.43197 -0.00007 0.00004 0.00005 70 2S 0.02319 0.01130 0.00000 0.00043 -0.00011 71 2PX -0.00027 -0.00012 -0.00010 0.00003 -0.00003 72 2PY -0.00081 -0.00037 -0.00001 -0.00007 -0.00003 73 2PZ 0.00015 0.00008 -0.00001 0.00004 0.00001 74 3S 0.01176 0.00531 0.00124 -0.00178 -0.00048 75 3PX -0.00028 -0.00001 0.00058 0.00030 -0.00073 76 3PY -0.00033 -0.00022 0.00046 0.00099 -0.00019 77 3PZ 0.00010 -0.00002 0.00001 -0.00034 0.00005 78 4XX -0.00737 -0.00355 -0.00023 -0.00019 0.00051 79 4YY -0.00739 -0.00360 -0.00054 0.00014 0.00013 80 4ZZ -0.00733 -0.00349 0.00010 0.00040 -0.00020 81 4XY 0.00002 -0.00001 0.00024 -0.00011 0.00028 82 4XZ 0.00000 -0.00002 -0.00002 0.00005 -0.00009 83 4YZ 0.00002 0.00001 0.00011 0.00010 -0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -1.10935 -1.01368 -0.76948 -0.65008 -0.61312 1 1 C 1S -0.08252 0.00000 0.11309 -0.12825 0.00000 2 2S 0.15888 0.00000 -0.23776 0.26937 0.00000 3 2PX -0.08472 0.00002 -0.01022 0.08637 -0.00005 4 2PY 0.00001 0.12692 0.00001 0.00000 -0.21809 5 2PZ -0.01569 0.00000 0.01365 0.02183 0.00000 6 3S 0.02884 0.00000 -0.16662 0.25461 0.00000 7 3PX 0.01160 0.00000 -0.01386 0.03059 -0.00001 8 3PY 0.00000 0.00553 0.00000 0.00000 -0.05635 9 3PZ 0.00606 0.00000 -0.00129 0.01578 0.00000 10 4XX 0.00705 -0.00001 0.00798 -0.00235 0.00000 11 4YY 0.00720 0.00001 -0.00380 -0.01342 0.00000 12 4ZZ -0.00951 0.00000 0.00174 0.00544 0.00000 13 4XY 0.00000 -0.02446 0.00000 0.00000 0.01823 14 4XZ 0.00282 0.00000 0.00048 -0.00378 0.00000 15 4YZ 0.00000 -0.00516 0.00000 0.00000 0.00691 16 2 C 1S -0.05891 -0.04450 -0.13165 -0.06782 -0.09895 17 2S 0.10885 0.08522 0.26497 0.13716 0.20541 18 2PX 0.07564 0.07493 -0.00346 -0.11509 -0.00282 19 2PY -0.00970 0.04792 -0.08115 -0.16434 0.14874 20 2PZ -0.00607 -0.00654 -0.00350 0.01958 -0.00551 21 3S 0.03815 -0.01287 0.17512 0.10884 0.17889 22 3PX -0.00536 -0.03691 -0.01209 -0.03221 -0.02017 23 3PY 0.00230 0.02735 -0.00855 -0.02791 0.03955 24 3PZ 0.00109 0.00275 0.00093 0.00668 0.00049 25 4XX 0.01170 0.01444 -0.00542 -0.01369 0.00550 26 4YY -0.00128 -0.00834 0.00771 0.00668 -0.00350 27 4ZZ -0.00926 -0.00680 -0.01406 -0.00432 -0.01076 28 4XY 0.00253 0.00746 -0.00279 -0.01215 -0.00199 29 4XZ -0.00172 -0.00202 -0.00112 0.00267 -0.00224 30 4YZ -0.00059 -0.00085 -0.00018 0.00064 -0.00082 31 3 C 1S -0.05891 0.04450 -0.13165 -0.06783 0.09894 32 2S 0.10884 -0.08521 0.26497 0.13717 -0.20540 33 2PX 0.07564 -0.07491 -0.00343 -0.11504 0.00286 34 2PY 0.00968 0.04794 0.08114 0.16437 0.14876 35 2PZ -0.00607 0.00654 -0.00352 0.01957 0.00553 36 3S 0.03816 0.01287 0.17511 0.10884 -0.17888 37 3PX -0.00535 0.03692 -0.01209 -0.03220 0.02018 38 3PY -0.00229 0.02734 0.00854 0.02791 0.03955 39 3PZ 0.00109 -0.00275 0.00093 0.00668 -0.00049 40 4XX 0.01170 -0.01443 -0.00542 -0.01368 -0.00550 41 4YY -0.00128 0.00833 0.00771 0.00667 0.00350 42 4ZZ -0.00926 0.00680 -0.01406 -0.00432 0.01076 43 4XY -0.00253 0.00746 0.00279 0.01216 -0.00198 44 4XZ -0.00172 0.00202 -0.00111 0.00267 0.00224 45 4YZ 0.00059 -0.00085 0.00018 -0.00065 -0.00082 46 4 H 1S 0.02494 0.00000 -0.06698 0.11631 0.00000 47 2S -0.00168 0.00000 -0.01241 0.03108 0.00000 48 5 H 1S 0.01197 0.01358 0.07131 0.04542 0.12899 49 2S -0.00529 -0.01473 0.01203 0.01172 0.05316 50 6 H 1S 0.01197 -0.01358 0.07131 0.04542 -0.12899 51 2S -0.00528 0.01473 0.01202 0.01171 -0.05316 52 7 H 1S 0.02423 0.00000 -0.07770 0.11914 -0.00001 53 2S 0.00246 0.00000 -0.01670 0.03984 -0.00001 54 8 O 1S -0.13024 0.15216 0.02056 0.07081 -0.02780 55 2S 0.28296 -0.33476 -0.04956 -0.16681 0.06555 56 2PX -0.02427 0.03383 -0.15634 0.11050 0.25314 57 2PY 0.08772 -0.06200 -0.03178 0.08971 0.05710 58 2PZ 0.01464 -0.01592 -0.00376 0.01785 0.00518 59 3S 0.28213 -0.35682 -0.05034 -0.21266 0.08216 60 3PX -0.00836 0.02415 -0.07409 0.04204 0.12092 61 3PY 0.05240 -0.03823 -0.01262 0.05059 0.02368 62 3PZ 0.00753 -0.00901 -0.00103 0.00866 0.00153 63 4XX 0.00331 -0.00484 0.00584 -0.00031 -0.00922 64 4YY 0.00784 0.00003 -0.00573 0.01011 0.00422 65 4ZZ -0.00903 0.00860 -0.00150 -0.00075 0.00040 66 4XY 0.00045 0.00173 -0.01558 0.00323 0.01033 67 4XZ -0.00036 0.00078 -0.00264 0.00075 0.00300 68 4YZ 0.00308 -0.00234 -0.00086 0.00283 0.00084 69 9 O 1S -0.13023 -0.15216 0.02056 0.07081 0.02781 70 2S 0.28294 0.33478 -0.04956 -0.16680 -0.06556 71 2PX -0.02431 -0.03386 -0.15632 0.11049 -0.25312 72 2PY -0.08771 -0.06200 0.03182 -0.08974 0.05716 73 2PZ 0.01463 0.01591 -0.00376 0.01785 -0.00518 74 3S 0.28212 0.35684 -0.05035 -0.21265 -0.08219 75 3PX -0.00837 -0.02417 -0.07408 0.04203 -0.12092 76 3PY -0.05239 -0.03823 0.01264 -0.05060 0.02371 77 3PZ 0.00753 0.00901 -0.00103 0.00866 -0.00153 78 4XX 0.00331 0.00485 0.00584 -0.00032 0.00922 79 4YY 0.00784 -0.00003 -0.00574 0.01012 -0.00423 80 4ZZ -0.00903 -0.00860 -0.00150 -0.00075 -0.00040 81 4XY -0.00045 0.00172 0.01557 -0.00323 0.01033 82 4XZ -0.00036 -0.00078 -0.00264 0.00075 -0.00300 83 4YZ -0.00308 -0.00234 0.00087 -0.00283 0.00084 11 12 13 14 15 O O O O O Eigenvalues -- -0.53939 -0.50519 -0.45206 -0.44141 -0.38873 1 1 C 1S -0.01371 -0.00993 0.00001 -0.02616 -0.04126 2 2S 0.02987 0.01887 -0.00001 0.05365 0.10339 3 2PX 0.21844 -0.02061 -0.00018 0.31797 -0.16309 4 2PY -0.00005 0.00000 -0.21551 -0.00012 0.00008 5 2PZ 0.00333 0.37798 0.00000 -0.00294 -0.05753 6 3S 0.04732 0.03468 -0.00002 0.07001 0.11122 7 3PX 0.07518 -0.01865 -0.00007 0.12324 -0.06826 8 3PY -0.00002 0.00000 -0.09765 -0.00006 0.00003 9 3PZ -0.00750 0.16046 0.00000 -0.00390 -0.02497 10 4XX -0.01355 -0.00286 0.00000 0.01455 0.01271 11 4YY -0.00145 -0.00410 0.00001 -0.03468 -0.01135 12 4ZZ 0.01122 0.00716 -0.00001 0.02050 -0.00411 13 4XY 0.00000 0.00000 0.00968 -0.00001 -0.00001 14 4XZ -0.00620 0.00362 0.00001 -0.00758 0.00344 15 4YZ 0.00000 0.00000 0.00377 0.00000 0.00000 16 2 C 1S -0.01230 0.00418 0.04030 -0.00777 0.01416 17 2S 0.02485 -0.00819 -0.08125 0.02136 -0.03044 18 2PX -0.16328 0.04966 0.24121 0.21594 0.00844 19 2PY 0.22254 0.05594 -0.07568 0.01868 0.31492 20 2PZ 0.00264 0.09568 -0.02998 -0.06320 -0.02045 21 3S 0.05683 -0.00465 -0.12747 0.02074 -0.05033 22 3PX -0.04472 0.01748 0.06860 0.07647 0.01199 23 3PY 0.06616 0.01498 -0.00348 0.00900 0.07162 24 3PZ -0.00054 0.04522 -0.01253 -0.02786 -0.01036 25 4XX -0.00071 0.00463 0.00664 0.00164 0.02055 26 4YY 0.00331 -0.00115 -0.00509 -0.00220 -0.00869 27 4ZZ -0.00007 -0.00140 0.00135 -0.00253 -0.00128 28 4XY 0.00464 0.00249 0.02947 0.00816 -0.01076 29 4XZ -0.00072 0.00903 -0.00320 -0.00413 -0.00239 30 4YZ -0.00019 -0.00244 -0.00325 0.00037 0.00127 31 3 C 1S -0.01230 0.00417 -0.04030 -0.00779 0.01418 32 2S 0.02485 -0.00818 0.08124 0.02140 -0.03048 33 2PX -0.16335 0.04964 -0.24139 0.21574 0.00835 34 2PY -0.22248 -0.05596 -0.07563 -0.01879 -0.31491 35 2PZ 0.00263 0.09568 0.02999 -0.06317 -0.02046 36 3S 0.05685 -0.00462 0.12746 0.02081 -0.05039 37 3PX -0.04474 0.01748 -0.06865 0.07642 0.01198 38 3PY -0.06614 -0.01498 -0.00346 -0.00903 -0.07165 39 3PZ -0.00054 0.04521 0.01254 -0.02785 -0.01037 40 4XX -0.00071 0.00463 -0.00663 0.00163 0.02055 41 4YY 0.00331 -0.00115 0.00507 -0.00219 -0.00869 42 4ZZ -0.00007 -0.00140 -0.00135 -0.00253 -0.00128 43 4XY -0.00464 -0.00249 0.02948 -0.00814 0.01074 44 4XZ -0.00072 0.00903 0.00320 -0.00413 -0.00239 45 4YZ 0.00019 0.00243 -0.00325 -0.00037 -0.00127 46 4 H 1S 0.05170 0.18256 -0.00004 0.09997 -0.01942 47 2S 0.03907 0.11018 -0.00003 0.07004 -0.03698 48 5 H 1S 0.14359 -0.00184 -0.19412 -0.08194 0.13058 49 2S 0.08828 -0.00017 -0.15457 -0.06777 0.13740 50 6 H 1S 0.14359 -0.00183 0.19419 -0.08180 0.13055 51 2S 0.08829 -0.00017 0.15464 -0.06765 0.13738 52 7 H 1S 0.08938 -0.12559 -0.00008 0.17806 0.00046 53 2S 0.05165 -0.07366 -0.00006 0.12812 -0.02088 54 8 O 1S -0.03121 0.00690 0.01715 0.02554 0.04735 55 2S 0.07137 -0.01200 -0.03802 -0.05660 -0.09377 56 2PX 0.00970 -0.06523 0.25794 -0.27510 -0.11606 57 2PY -0.20381 -0.02945 0.03230 -0.03320 0.26751 58 2PZ -0.01501 0.22663 0.03568 -0.05330 -0.00208 59 3S 0.10315 -0.03691 -0.08371 -0.11274 -0.22082 60 3PX 0.01279 -0.03144 0.13223 -0.14909 -0.07858 61 3PY -0.11916 -0.02142 0.00919 -0.01323 0.16496 62 3PZ -0.00684 0.13119 0.01970 -0.03438 -0.00418 63 4XX 0.01154 0.00067 0.00278 0.01065 0.00119 64 4YY -0.01790 -0.00288 0.00194 -0.00277 0.01972 65 4ZZ 0.00382 0.00647 0.00214 0.00013 0.00085 66 4XY 0.01117 -0.00180 0.01114 -0.01098 -0.00025 67 4XZ 0.00060 -0.00139 0.00129 -0.00074 -0.00107 68 4YZ -0.00291 0.01604 0.00145 -0.00363 0.00070 69 9 O 1S -0.03121 0.00690 -0.01716 0.02553 0.04737 70 2S 0.07136 -0.01199 0.03803 -0.05659 -0.09381 71 2PX 0.00973 -0.06522 -0.25774 -0.27531 -0.11611 72 2PY 0.20380 0.02946 0.03229 0.03326 -0.26759 73 2PZ -0.01501 0.22661 -0.03566 -0.05334 -0.00204 74 3S 0.10315 -0.03690 0.08374 -0.11272 -0.22089 75 3PX 0.01280 -0.03143 -0.13212 -0.14920 -0.07861 76 3PY 0.11915 0.02142 0.00919 0.01326 -0.16500 77 3PZ -0.00684 0.13118 -0.01968 -0.03441 -0.00415 78 4XX 0.01153 0.00067 -0.00278 0.01065 0.00119 79 4YY -0.01789 -0.00288 -0.00194 -0.00277 0.01973 80 4ZZ 0.00382 0.00647 -0.00214 0.00012 0.00085 81 4XY -0.01118 0.00180 0.01113 0.01099 0.00026 82 4XZ 0.00060 -0.00140 -0.00129 -0.00073 -0.00107 83 4YZ 0.00290 -0.01604 0.00145 0.00363 -0.00070 16 17 18 19 20 O O O O V Eigenvalues -- -0.36718 -0.35247 -0.33771 -0.19594 0.03795 1 1 C 1S -0.00001 -0.00504 0.00000 -0.00288 0.00000 2 2S 0.00002 0.01102 -0.00001 0.01226 0.00000 3 2PX -0.00004 -0.05663 0.00001 0.00396 -0.00001 4 2PY -0.16436 0.00003 0.09656 0.00000 -0.09809 5 2PZ 0.00000 0.27989 -0.00001 -0.08315 0.00001 6 3S 0.00001 0.02021 -0.00001 -0.00027 -0.00003 7 3PX -0.00001 -0.01019 -0.00001 0.02632 0.00000 8 3PY -0.01633 0.00001 -0.01175 -0.00001 -0.16652 9 3PZ 0.00000 0.07005 0.00000 0.04412 0.00001 10 4XX 0.00001 -0.01145 0.00000 0.00326 0.00000 11 4YY -0.00001 -0.00233 0.00001 0.00886 0.00000 12 4ZZ 0.00000 0.01178 0.00000 -0.01444 0.00000 13 4XY 0.02363 0.00000 -0.01146 0.00000 -0.00324 14 4XZ 0.00000 0.02864 -0.00001 -0.02159 0.00000 15 4YZ -0.01166 0.00000 -0.02438 0.00000 -0.01689 16 2 C 1S 0.02633 0.00453 -0.01816 -0.00158 -0.00201 17 2S -0.05970 -0.01216 0.04303 0.01033 0.00083 18 2PX -0.10208 -0.05360 0.01849 -0.01731 0.02008 19 2PY -0.00206 -0.01183 -0.00192 -0.01261 -0.00979 20 2PZ -0.05882 -0.26654 -0.10460 -0.31060 0.44025 21 3S -0.09641 -0.01572 0.06836 -0.00148 0.04136 22 3PX 0.00205 -0.02357 -0.03593 -0.02432 0.02683 23 3PY 0.04935 -0.00825 -0.03599 0.00129 -0.02523 24 3PZ -0.04989 -0.15785 -0.07655 -0.22847 0.61429 25 4XX -0.01168 -0.00189 0.00590 0.00248 0.00033 26 4YY 0.01044 -0.00031 -0.00764 0.00157 -0.00255 27 4ZZ 0.00418 0.00204 0.00081 -0.00267 0.00128 28 4XY 0.00026 -0.00052 -0.00693 0.00265 -0.00012 29 4XZ -0.00689 -0.00836 -0.01237 0.01464 -0.00729 30 4YZ -0.00543 0.00815 -0.00788 0.01986 0.02408 31 3 C 1S -0.02632 0.00455 0.01816 -0.00157 0.00203 32 2S 0.05969 -0.01220 -0.04302 0.01030 -0.00084 33 2PX 0.10209 -0.05359 -0.01850 -0.01730 -0.02006 34 2PY -0.00218 0.01185 -0.00189 0.01260 -0.00975 35 2PZ 0.05877 -0.26654 0.10463 -0.31061 -0.44024 36 3S 0.09640 -0.01576 -0.06835 -0.00147 -0.04156 37 3PX -0.00203 -0.02355 0.03590 -0.02426 -0.02680 38 3PY 0.04933 0.00825 -0.03600 -0.00124 -0.02515 39 3PZ 0.04986 -0.15785 0.07656 -0.22849 -0.61428 40 4XX 0.01169 -0.00189 -0.00590 0.00248 -0.00032 41 4YY -0.01044 -0.00031 0.00764 0.00157 0.00255 42 4ZZ -0.00418 0.00204 -0.00081 -0.00267 -0.00128 43 4XY 0.00025 0.00052 -0.00692 -0.00265 -0.00011 44 4XZ 0.00688 -0.00836 0.01237 0.01464 0.00730 45 4YZ -0.00543 -0.00815 -0.00788 -0.01986 0.02408 46 4 H 1S 0.00001 0.18227 -0.00001 -0.11641 0.00000 47 2S 0.00001 0.18659 -0.00001 -0.21517 -0.00002 48 5 H 1S 0.01538 0.00849 0.01607 -0.00408 0.00260 49 2S 0.02700 0.01100 0.00272 -0.01326 0.00720 50 6 H 1S -0.01535 0.00848 -0.01608 -0.00407 -0.00256 51 2S -0.02697 0.01099 -0.00273 -0.01322 -0.00704 52 7 H 1S 0.00000 -0.16816 0.00000 0.08316 0.00000 53 2S 0.00000 -0.18191 0.00001 0.12333 0.00002 54 8 O 1S 0.03814 -0.00434 -0.01596 0.00097 0.01295 55 2S -0.07867 0.00599 0.03258 -0.00312 -0.01645 56 2PX -0.07707 0.01729 0.02294 0.01768 -0.02359 57 2PY 0.33245 0.00780 -0.28566 -0.01389 -0.03535 58 2PZ 0.26645 -0.21125 0.34782 0.34485 0.17483 59 3S -0.14268 0.02686 0.04549 0.01221 -0.14194 60 3PX -0.05766 0.00710 0.01727 0.01976 -0.03603 61 3PY 0.21765 0.00857 -0.19579 -0.00312 -0.05445 62 3PZ 0.18409 -0.14055 0.24380 0.28457 0.19508 63 4XX -0.00063 -0.00243 -0.00103 0.00136 0.01002 64 4YY 0.01571 0.00061 -0.01465 -0.00107 0.00209 65 4ZZ 0.00164 -0.00269 0.00718 0.00014 0.00412 66 4XY -0.00807 -0.00027 0.00434 0.00080 0.00041 67 4XZ -0.00510 0.01467 -0.00607 0.00158 0.01668 68 4YZ 0.01350 -0.00730 0.01140 0.00839 0.00450 69 9 O 1S -0.03812 -0.00433 0.01596 0.00097 -0.01295 70 2S 0.07864 0.00598 -0.03257 -0.00313 0.01646 71 2PX 0.07712 0.01731 -0.02298 0.01767 0.02357 72 2PY 0.33236 -0.00787 -0.28563 0.01387 -0.03536 73 2PZ -0.26648 -0.21123 -0.34781 0.34484 -0.17485 74 3S 0.14261 0.02683 -0.04546 0.01224 0.14200 75 3PX 0.05769 0.00711 -0.01730 0.01974 0.03600 76 3PY 0.21759 -0.00861 -0.19577 0.00310 -0.05448 77 3PZ -0.18411 -0.14054 -0.24380 0.28457 -0.19510 78 4XX 0.00063 -0.00243 0.00103 0.00136 -0.01002 79 4YY -0.01570 0.00061 0.01464 -0.00107 -0.00209 80 4ZZ -0.00164 -0.00269 -0.00718 0.00014 -0.00412 81 4XY -0.00807 0.00027 0.00435 -0.00080 0.00042 82 4XZ 0.00510 0.01467 0.00607 0.00158 -0.01668 83 4YZ 0.01350 0.00730 0.01140 -0.00839 0.00451 21 22 23 24 25 V V V V V Eigenvalues -- 0.11565 0.11925 0.13058 0.14116 0.16654 1 1 C 1S 0.00010 -0.10616 -0.04039 -0.03938 0.00070 2 2S -0.00017 0.17967 0.04909 0.05565 -0.00094 3 2PX -0.00025 0.24243 0.19592 -0.10975 0.00315 4 2PY 0.35967 0.00032 0.00000 0.00004 -0.27107 5 2PZ 0.00002 0.04360 0.05585 -0.13653 -0.00726 6 3S -0.00160 1.60393 0.79151 0.39137 -0.00845 7 3PX -0.00067 0.67206 0.57897 -0.37626 0.01026 8 3PY 0.93034 0.00087 0.00003 0.00013 -0.69592 9 3PZ 0.00002 0.13374 0.11521 -0.33723 -0.01883 10 4XX 0.00002 -0.00719 -0.00093 -0.01938 0.00001 11 4YY -0.00001 -0.00704 0.00768 0.00573 0.00013 12 4ZZ 0.00002 -0.01419 -0.01199 0.00740 -0.00004 13 4XY 0.03208 0.00003 0.00000 0.00001 -0.01393 14 4XZ -0.00001 0.00430 0.00127 -0.00326 0.00022 15 4YZ 0.00034 0.00000 0.00000 0.00000 -0.00258 16 2 C 1S -0.06532 -0.01686 0.00442 -0.07058 -0.07565 17 2S 0.14790 0.06281 0.01862 0.09604 0.14794 18 2PX 0.06189 -0.12148 0.28254 0.07472 -0.19510 19 2PY 0.12514 0.06697 -0.09561 0.16719 0.03236 20 2PZ 0.04520 0.03346 -0.00599 -0.02115 -0.02637 21 3S 0.38922 0.24949 -0.38032 1.18908 0.93758 22 3PX -0.21427 -0.34415 0.60524 0.25744 -0.97601 23 3PY 0.56108 0.11935 -0.18982 0.59590 0.25436 24 3PZ 0.08974 0.03943 -0.03570 -0.04344 -0.00894 25 4XX -0.01752 0.00162 -0.01367 -0.02345 -0.00676 26 4YY -0.00018 0.00028 0.01238 0.00863 -0.01788 27 4ZZ 0.00517 -0.00116 0.00391 0.00934 0.00119 28 4XY 0.00287 0.01411 -0.03017 -0.01227 -0.01551 29 4XZ -0.00069 -0.00405 0.00064 0.00478 0.00402 30 4YZ 0.00173 -0.00290 0.00116 0.00244 -0.00040 31 3 C 1S 0.06538 -0.01674 0.00447 -0.07054 0.07576 32 2S -0.14806 0.06254 0.01852 0.09596 -0.14801 33 2PX -0.06175 -0.12162 0.28261 0.07471 0.19533 34 2PY 0.12533 -0.06668 0.09555 -0.16720 0.03289 35 2PZ -0.04523 0.03335 -0.00595 -0.02122 0.02615 36 3S -0.38991 0.24878 -0.38069 1.18875 -0.94336 37 3PX 0.21484 -0.34380 0.60563 0.25764 0.97634 38 3PY 0.56133 -0.11815 0.18991 -0.59576 0.25846 39 3PZ -0.08977 0.03919 -0.03562 -0.04365 0.00982 40 4XX 0.01753 0.00165 -0.01365 -0.02343 0.00680 41 4YY 0.00018 0.00029 0.01237 0.00863 0.01781 42 4ZZ -0.00517 -0.00117 0.00391 0.00933 -0.00134 43 4XY 0.00288 -0.01410 0.03018 0.01227 -0.01559 44 4XZ 0.00069 -0.00405 0.00063 0.00478 -0.00414 45 4YZ 0.00173 0.00291 -0.00116 -0.00244 -0.00065 46 4 H 1S 0.00004 -0.04032 -0.04957 -0.00597 0.00089 47 2S 0.00102 -1.14445 -0.75273 0.32578 0.02472 48 5 H 1S -0.08686 -0.04352 0.06918 -0.01849 -0.01386 49 2S -0.92216 -0.63698 1.00378 -0.82488 -1.41865 50 6 H 1S 0.08693 -0.04335 0.06921 -0.01846 0.01405 51 2S 0.92329 -0.63521 1.00447 -0.82426 1.42428 52 7 H 1S 0.00009 -0.05056 -0.05462 -0.04535 -0.00101 53 2S 0.00147 -1.24415 -0.76922 -0.30019 -0.02295 54 8 O 1S -0.07070 -0.01427 0.02448 0.07260 0.04025 55 2S 0.12164 0.03967 -0.04710 -0.08978 -0.01681 56 2PX 0.04658 -0.08152 0.14944 0.17265 -0.15648 57 2PY 0.11621 0.03183 -0.05053 -0.11513 -0.02469 58 2PZ 0.07606 -0.01444 -0.02464 -0.00154 -0.04272 59 3S 0.74298 0.16948 -0.26525 -0.97074 -0.72298 60 3PX 0.12338 -0.18502 0.19036 0.35716 -0.15480 61 3PY 0.19259 0.10692 -0.08784 -0.25709 -0.20046 62 3PZ 0.11313 -0.01697 -0.02970 -0.01064 -0.08034 63 4XX -0.03854 0.01507 0.01102 0.02756 0.02315 64 4YY -0.00497 0.00359 0.00589 0.01891 0.02115 65 4ZZ -0.01798 -0.00712 0.00001 0.03821 0.02323 66 4XY 0.00352 0.00424 -0.00451 0.01192 0.00568 67 4XZ 0.00048 0.00151 0.00182 0.00007 0.00090 68 4YZ 0.00336 0.00099 0.00070 -0.00464 -0.00300 69 9 O 1S 0.07071 -0.01413 0.02450 0.07261 -0.04101 70 2S -0.12169 0.03944 -0.04713 -0.08981 0.01765 71 2PX -0.04652 -0.08162 0.14948 0.17270 0.15657 72 2PY 0.11631 -0.03157 0.05052 0.11511 -0.02730 73 2PZ -0.07605 -0.01461 -0.02463 -0.00157 0.04582 74 3S -0.74308 0.16796 -0.26535 -0.97072 0.73437 75 3PX -0.12315 -0.18530 0.19036 0.35721 0.15414 76 3PY 0.19285 -0.10647 0.08782 0.25699 -0.20598 77 3PZ -0.11314 -0.01723 -0.02969 -0.01067 0.08714 78 4XX 0.03850 0.01515 0.01103 0.02756 -0.02330 79 4YY 0.00496 0.00361 0.00589 0.01891 -0.02142 80 4ZZ 0.01799 -0.00708 0.00001 0.03821 -0.02369 81 4XY 0.00352 -0.00424 0.00452 -0.01192 0.00576 82 4XZ -0.00048 0.00151 0.00182 0.00007 -0.00103 83 4YZ 0.00336 -0.00098 -0.00070 0.00464 -0.00265 26 27 28 29 30 V V V V V Eigenvalues -- 0.16675 0.19472 0.32419 0.39148 0.48286 1 1 C 1S 0.04149 -0.13072 0.00000 -0.00001 -0.00096 2 2S -0.05537 0.22109 -0.00001 0.00001 0.32410 3 2PX 0.19438 -0.25433 0.00000 -0.00006 -0.47785 4 2PY 0.00442 0.00001 -0.07359 -0.43095 0.00010 5 2PZ -0.44932 -0.17664 0.00000 0.00000 -0.11152 6 3S -0.50119 1.66532 0.00010 0.00011 -0.92640 7 3PX 0.63406 -0.92949 -0.00022 0.00004 1.27740 8 3PY 0.01141 -0.00005 -0.92997 0.43070 -0.00028 9 3PZ -1.16520 -0.48078 -0.00003 -0.00002 0.26139 10 4XX 0.00035 -0.00472 0.00000 -0.00001 0.03389 11 4YY 0.00759 -0.03235 0.00001 0.00000 -0.04314 12 4ZZ -0.00205 0.03334 0.00000 0.00000 -0.00500 13 4XY 0.00023 -0.00001 -0.01158 -0.02532 -0.00002 14 4XZ 0.01378 -0.01231 0.00000 0.00000 0.00933 15 4YZ 0.00004 0.00000 -0.00963 -0.00711 0.00000 16 2 C 1S 0.00444 0.03900 0.00420 -0.11512 0.01419 17 2S -0.00438 -0.09541 0.01417 0.09251 0.25022 18 2PX 0.01298 -0.05146 0.19585 0.25871 -0.30570 19 2PY -0.01935 -0.13818 0.16771 -0.15290 -0.34108 20 2PZ -0.00783 -0.00635 -0.02877 -0.03919 0.00437 21 3S -0.19051 -0.46371 -1.24113 3.34662 -0.08843 22 3PX 0.03176 -0.09422 1.03978 1.40904 0.45683 23 3PY -0.13795 -0.15678 1.81275 -2.40399 0.45836 24 3PZ 0.02482 -0.00385 -0.13877 -0.12427 0.01636 25 4XX 0.00137 -0.00071 -0.01575 0.00264 0.02817 26 4YY -0.00196 0.00199 0.01437 -0.03293 0.07845 27 4ZZ -0.00467 -0.00118 0.01060 0.01511 -0.03009 28 4XY 0.00262 0.01784 0.00566 0.00294 0.00654 29 4XZ -0.00364 0.00242 0.00472 0.00505 -0.01175 30 4YZ 0.00786 -0.00173 -0.00080 -0.00021 -0.00312 31 3 C 1S 0.00200 0.03901 -0.00421 0.11512 0.01421 32 2S 0.00038 -0.09543 -0.01420 -0.09253 0.25023 33 2PX 0.00664 -0.05133 -0.19578 -0.25875 -0.30561 34 2PY 0.01832 0.13819 0.16774 -0.15284 0.34115 35 2PZ -0.00869 -0.00633 0.02878 0.03913 0.00441 36 3S -0.16011 -0.46373 1.24127 -3.34656 -0.08879 37 3PX 0.00013 -0.09379 -1.03911 -1.40994 0.45640 38 3PY 0.12977 0.15690 1.81304 -2.40355 -0.45866 39 3PZ 0.02451 -0.00382 0.13870 0.12445 0.01640 40 4XX 0.00115 -0.00071 0.01575 -0.00264 0.02816 41 4YY -0.00253 0.00200 -0.01438 0.03293 0.07846 42 4ZZ -0.00463 -0.00118 -0.01060 -0.01511 -0.03009 43 4XY -0.00212 -0.01784 0.00565 0.00296 -0.00652 44 4XZ -0.00351 0.00242 -0.00472 -0.00506 -0.01175 45 4YZ -0.00784 0.00172 -0.00079 -0.00022 0.00312 46 4 H 1S 0.05499 0.05061 0.00000 0.00001 -0.07106 47 2S 1.52193 0.09947 -0.00001 -0.00003 -0.08494 48 5 H 1S 0.00624 -0.04758 -0.06642 -0.12516 0.17603 49 2S 0.20268 0.34507 -0.11972 1.25348 -0.00219 50 6 H 1S 0.00581 -0.04759 0.06640 0.12516 0.17608 51 2S 0.15678 0.34542 0.11973 -1.25359 -0.00238 52 7 H 1S -0.06196 0.04898 -0.00001 0.00000 -0.05561 53 2S -1.42772 -0.50957 0.00002 -0.00004 -0.13376 54 8 O 1S -0.02306 0.04052 -0.02881 -0.03847 -0.01635 55 2S 0.02452 -0.04310 0.05433 0.02050 -0.01702 56 2PX 0.00639 -0.22330 -0.27436 -0.20757 -0.11896 57 2PY 0.07555 -0.24310 -0.07961 0.00210 -0.04341 58 2PZ 0.09645 0.01816 -0.01154 -0.00886 -0.02818 59 3S 0.34753 -0.61761 0.41265 0.96223 0.42782 60 3PX -0.01363 -0.39999 -0.70934 -0.35119 0.06556 61 3PY 0.16439 -0.51016 -0.16368 0.36275 0.35253 62 3PZ 0.21145 0.01849 -0.00687 0.04899 0.00760 63 4XX -0.00478 0.00336 0.00262 -0.01162 -0.05195 64 4YY -0.00806 0.01711 -0.01598 0.00418 0.05940 65 4ZZ -0.01404 0.02668 -0.00519 -0.03533 -0.04807 66 4XY -0.00245 0.01047 -0.02303 0.04142 0.04191 67 4XZ -0.00403 -0.00341 0.00007 0.00642 0.01003 68 4YZ -0.01073 -0.00276 -0.00048 0.00679 0.00608 69 9 O 1S -0.02172 0.04049 0.02882 0.03847 -0.01635 70 2S 0.02393 -0.04308 -0.05434 -0.02052 -0.01703 71 2PX 0.00129 -0.22320 0.27435 0.20755 -0.11891 72 2PY -0.07468 0.24315 -0.07968 0.00209 0.04344 73 2PZ 0.09498 0.01818 0.01157 0.00888 -0.02817 74 3S 0.32359 -0.61711 -0.41292 -0.96222 0.42768 75 3PX -0.01873 -0.39979 0.70933 0.35123 0.06555 76 3PY -0.15772 0.51015 -0.16381 0.36274 -0.35252 77 3PZ 0.20866 0.01853 0.00690 -0.04898 0.00760 78 4XX -0.00401 0.00333 -0.00262 0.01164 -0.05197 79 4YY -0.00737 0.01711 0.01599 -0.00421 0.05942 80 4ZZ -0.01327 0.02666 0.00521 0.03533 -0.04806 81 4XY 0.00226 -0.01047 -0.02302 0.04142 -0.04188 82 4XZ -0.00399 -0.00341 -0.00008 -0.00641 0.01003 83 4YZ 0.01082 0.00276 -0.00048 0.00680 -0.00608 31 32 33 34 35 V V V V V Eigenvalues -- 0.51815 0.53323 0.54521 0.58044 0.60433 1 1 C 1S -0.01484 -0.02616 -0.00001 0.01094 0.00000 2 2S 0.22123 0.25650 0.00011 -0.00141 -0.00003 3 2PX -0.31669 -0.59955 -0.00024 -0.07793 0.00000 4 2PY 0.00020 0.00016 -0.85087 0.00004 0.10039 5 2PZ -0.27402 -0.05574 -0.00012 -0.10023 0.00005 6 3S -0.39403 -0.45139 -0.00014 -0.04796 0.00004 7 3PX 0.73003 1.26124 0.00043 0.67230 0.00014 8 3PY -0.00040 -0.00026 1.46743 -0.00013 -0.20979 9 3PZ 0.66269 0.01407 0.00021 0.40329 -0.00007 10 4XX 0.01562 -0.00230 -0.00002 0.04560 -0.00001 11 4YY -0.01951 -0.04071 0.00002 0.02146 0.00002 12 4ZZ -0.01612 -0.00793 0.00000 -0.05207 -0.00001 13 4XY 0.00000 -0.00001 -0.07761 0.00001 -0.03491 14 4XZ -0.03634 0.02861 -0.00001 -0.00019 0.00001 15 4YZ 0.00001 0.00000 -0.01463 0.00000 0.01798 16 2 C 1S -0.02060 -0.03068 0.06290 -0.01917 -0.04426 17 2S -0.06094 0.02906 -0.11622 -0.65837 -0.27249 18 2PX 0.11495 0.23932 -0.15071 -0.21670 -0.50573 19 2PY 0.15359 0.22707 0.09129 -0.05474 -0.48534 20 2PZ -0.54551 0.37112 -0.09346 0.11122 0.05936 21 3S -0.02491 -0.23332 -1.51159 1.15451 1.36327 22 3PX -0.07719 -0.17732 -0.36485 0.53269 1.37069 23 3PY -0.29156 -0.47978 1.17637 0.21464 0.03751 24 3PZ 0.52378 -0.32849 0.17758 -0.13683 -0.15310 25 4XX -0.03443 -0.03566 0.02617 -0.04377 0.04729 26 4YY -0.01512 -0.00405 0.01415 -0.07641 -0.11090 27 4ZZ 0.01130 0.00833 -0.02378 0.01100 0.01626 28 4XY -0.01214 -0.02409 -0.02200 0.09974 0.01203 29 4XZ -0.00896 0.01137 -0.00407 0.00631 -0.00486 30 4YZ 0.02816 -0.02393 0.00064 -0.01792 -0.00128 31 3 C 1S -0.02059 -0.03067 -0.06291 -0.01918 0.04426 32 2S -0.06096 0.02905 0.11618 -0.65851 0.27215 33 2PX 0.11494 0.23921 0.15079 -0.21696 0.50548 34 2PY -0.15363 -0.22719 0.09123 0.05500 -0.48547 35 2PZ -0.54554 0.37113 0.09338 0.11113 -0.05932 36 3S -0.02549 -0.23365 1.51167 1.15485 -1.36263 37 3PX -0.07744 -0.17728 0.36527 0.53327 -1.37050 38 3PY 0.29122 0.47958 1.17628 -0.21505 0.03779 39 3PZ 0.52383 -0.32849 -0.17757 -0.13680 0.15311 40 4XX -0.03442 -0.03564 -0.02620 -0.04379 -0.04730 41 4YY -0.01515 -0.00405 -0.01414 -0.07639 0.11086 42 4ZZ 0.01130 0.00832 0.02379 0.01100 -0.01625 43 4XY 0.01215 0.02410 -0.02202 -0.09975 0.01203 44 4XZ -0.00897 0.01138 0.00408 0.00631 0.00486 45 4YZ -0.02815 0.02392 0.00065 0.01792 -0.00129 46 4 H 1S -0.23101 -0.02404 -0.00005 -0.28546 -0.00004 47 2S -0.21887 -0.08272 -0.00006 -0.18774 0.00000 48 5 H 1S -0.09388 -0.09955 0.14671 -0.39203 -0.23116 49 2S 0.11889 0.20919 -0.59498 0.22598 0.35122 50 6 H 1S -0.09386 -0.09954 -0.14685 -0.39209 0.23096 51 2S 0.11874 0.20906 0.59512 0.22603 -0.35118 52 7 H 1S 0.04922 -0.21242 0.00000 -0.06361 -0.00007 53 2S -0.01952 -0.20803 0.00000 -0.14354 -0.00006 54 8 O 1S 0.00197 0.00462 0.01108 0.01138 -0.00718 55 2S -0.12849 -0.22897 -0.12045 -0.01242 0.00922 56 2PX 0.03268 0.02954 0.02644 -0.07715 0.14164 57 2PY -0.13220 -0.22646 -0.27673 0.22077 -0.12925 58 2PZ -0.12673 0.01849 -0.02022 -0.01355 -0.01044 59 3S 0.55048 0.85046 0.44021 -0.36680 0.67844 60 3PX -0.02487 -0.08495 0.29625 0.26730 -0.30246 61 3PY 0.16221 0.22595 0.01626 -0.12027 0.15579 62 3PZ -0.11688 0.09320 0.05562 -0.05473 0.02194 63 4XX 0.00246 -0.01891 0.03048 -0.05199 0.10968 64 4YY 0.00177 -0.00517 -0.00727 -0.00684 -0.01506 65 4ZZ -0.06644 -0.10195 -0.04603 0.03606 -0.03967 66 4XY 0.00627 0.00981 0.06232 0.04373 -0.04111 67 4XZ 0.01847 -0.01504 0.00840 0.01495 -0.01822 68 4YZ 0.00183 0.01262 0.02279 -0.00162 -0.00041 69 9 O 1S 0.00197 0.00463 -0.01107 0.01137 0.00719 70 2S -0.12850 -0.22899 0.12039 -0.01245 -0.00923 71 2PX 0.03272 0.02962 -0.02654 -0.07714 -0.14173 72 2PY 0.13226 0.22649 -0.27670 -0.22063 -0.12934 73 2PZ -0.12674 0.01848 0.02016 -0.01359 0.01047 74 3S 0.55052 0.85046 -0.44005 -0.36639 -0.67864 75 3PX -0.02477 -0.08498 -0.29621 0.26721 0.30260 76 3PY -0.16220 -0.22592 0.01630 0.12010 0.15581 77 3PZ -0.11686 0.09320 -0.05566 -0.05468 -0.02193 78 4XX 0.00246 -0.01891 -0.03044 -0.05196 -0.10973 79 4YY 0.00178 -0.00516 0.00724 -0.00683 0.01506 80 4ZZ -0.06645 -0.10196 0.04601 0.03603 0.03969 81 4XY -0.00629 -0.00981 0.06230 -0.04371 -0.04110 82 4XZ 0.01847 -0.01504 -0.00839 0.01493 0.01822 83 4YZ -0.00184 -0.01262 0.02278 0.00160 -0.00041 36 37 38 39 40 V V V V V Eigenvalues -- 0.62295 0.66868 0.72949 0.80971 0.82785 1 1 C 1S 0.00000 0.01115 0.01749 -0.06135 -0.00004 2 2S 0.00004 -0.02860 0.34292 -0.08844 0.00021 3 2PX -0.00004 0.16132 0.05696 0.30733 0.00005 4 2PY -0.11730 -0.00004 0.00006 -0.00001 -0.03723 5 2PZ 0.00000 -0.56689 -0.37666 -0.59655 0.00047 6 3S -0.00006 -0.02909 -0.68134 0.39485 -0.00028 7 3PX 0.00001 -0.50406 -0.93852 -0.66249 -0.00027 8 3PY 0.20639 -0.00002 -0.00006 0.00006 0.12227 9 3PZ -0.00003 1.61672 0.82812 1.29684 -0.00105 10 4XX -0.00001 0.05980 -0.06717 -0.07992 -0.00001 11 4YY 0.00001 -0.03237 0.09160 0.02647 0.00007 12 4ZZ 0.00001 -0.02139 0.05834 -0.02270 -0.00007 13 4XY -0.00958 -0.00001 0.00004 0.00001 0.02556 14 4XZ 0.00001 -0.09851 0.01803 0.10293 -0.00008 15 4YZ -0.00103 0.00001 -0.00001 0.00000 -0.01011 16 2 C 1S 0.00900 0.01014 0.00145 0.02340 0.00635 17 2S -0.01096 -0.05451 0.27344 0.07610 -0.02421 18 2PX 0.04151 -0.03519 0.32292 0.09924 0.53857 19 2PY 0.04506 0.05279 -0.25766 -0.03141 -0.66499 20 2PZ 0.74416 0.24684 0.04106 -0.00734 -0.01393 21 3S -0.07564 -0.08089 0.22087 -0.07458 -2.15326 22 3PX -0.05950 0.04226 -0.84508 -0.18020 -2.65828 23 3PY 0.02229 -0.16749 0.91109 0.03413 3.01430 24 3PZ -1.24884 -0.34741 -0.06368 -0.04309 0.13826 25 4XX 0.01183 0.02480 -0.05868 0.07991 0.01621 26 4YY 0.01147 -0.01503 0.05984 0.00324 -0.14547 27 4ZZ -0.01002 -0.00411 -0.00007 -0.03178 0.01306 28 4XY -0.00156 -0.05385 0.04048 0.00284 -0.02276 29 4XZ 0.02086 0.04108 0.02550 0.01951 0.00101 30 4YZ 0.01601 -0.04740 -0.01796 -0.01477 0.00240 31 3 C 1S -0.00899 0.01015 0.00147 0.02340 -0.00634 32 2S 0.01107 -0.05452 0.27338 0.07610 0.02488 33 2PX -0.04138 -0.03528 0.32291 0.09925 -0.53861 34 2PY 0.04514 -0.05306 0.25745 0.03144 -0.66484 35 2PZ -0.74419 0.24674 0.04118 -0.00732 0.01385 36 3S 0.07557 -0.08014 0.22101 -0.07476 2.15221 37 3PX 0.05924 0.04303 -0.84498 -0.18019 2.65892 38 3PY 0.02210 0.16846 -0.91053 -0.03432 3.01358 39 3PZ 1.24888 -0.34723 -0.06400 -0.04310 -0.13823 40 4XX -0.01184 0.02483 -0.05869 0.07992 -0.01616 41 4YY -0.01144 -0.01498 0.05990 0.00323 0.14554 42 4ZZ 0.01001 -0.00413 -0.00009 -0.03178 -0.01309 43 4XY -0.00155 0.05385 -0.04043 -0.00285 -0.02277 44 4XZ -0.02086 0.04108 0.02550 0.01952 -0.00102 45 4YZ 0.01601 0.04738 0.01794 0.01476 0.00241 46 4 H 1S 0.00004 -0.24728 0.33530 -0.04715 -0.00062 47 2S 0.00000 -0.50352 -0.29481 -0.87103 0.00128 48 5 H 1S 0.04117 0.21533 -0.31650 0.16929 0.22079 49 2S -0.03427 -0.08269 -0.53749 -0.21450 -2.23554 50 6 H 1S -0.04119 0.21545 -0.31638 0.16934 -0.22091 51 2S 0.03417 -0.08225 -0.53735 -0.21462 2.23584 52 7 H 1S -0.00003 0.47279 0.07978 -0.83203 -0.00005 53 2S 0.00005 0.47223 1.06143 1.41321 -0.00035 54 8 O 1S 0.00042 -0.00515 -0.00049 0.00623 0.00633 55 2S -0.01623 0.10114 0.09067 -0.21565 0.08085 56 2PX 0.00942 0.03332 0.17484 -0.27845 -0.03163 57 2PY -0.04055 -0.07252 0.12716 0.09477 0.03194 58 2PZ -0.07222 -0.21125 -0.08997 0.01739 -0.00612 59 3S 0.10406 -0.14727 0.04085 0.21615 -0.82399 60 3PX 0.00236 0.01804 -0.13205 0.26404 0.19739 61 3PY 0.02716 0.00360 0.11259 -0.19181 -0.29141 62 3PZ -0.10508 -0.04311 -0.01471 -0.16351 -0.02564 63 4XX 0.01002 0.00789 0.09921 -0.04574 0.01818 64 4YY 0.00123 0.04260 0.00219 -0.09113 -0.02497 65 4ZZ -0.01238 0.03645 -0.01139 -0.06904 0.05123 66 4XY 0.00392 -0.01501 0.03753 -0.00392 0.06509 67 4XZ 0.03174 0.00069 -0.02098 -0.02355 0.00445 68 4YZ -0.02951 0.02708 0.00168 -0.02835 -0.00614 69 9 O 1S -0.00042 -0.00516 -0.00049 0.00623 -0.00632 70 2S 0.01620 0.10109 0.09061 -0.21568 -0.08114 71 2PX -0.00940 0.03336 0.17484 -0.27849 0.03138 72 2PY -0.04052 0.07251 -0.12716 -0.09469 0.03173 73 2PZ 0.07224 -0.21119 -0.08995 0.01737 0.00589 74 3S -0.10385 -0.14688 0.04115 0.21622 0.82451 75 3PX -0.00242 0.01800 -0.13203 0.26407 -0.19735 76 3PY 0.02707 -0.00374 -0.11264 0.19178 -0.29111 77 3PZ 0.10509 -0.04309 -0.01475 -0.16348 0.02600 78 4XX -0.01000 0.00787 0.09920 -0.04574 -0.01815 79 4YY -0.00124 0.04259 0.00220 -0.09114 0.02477 80 4ZZ 0.01235 0.03643 -0.01141 -0.06904 -0.05133 81 4XY 0.00393 0.01503 -0.03757 0.00390 0.06509 82 4XZ -0.03176 0.00068 -0.02098 -0.02353 -0.00442 83 4YZ -0.02950 -0.02708 -0.00168 0.02835 -0.00621 41 42 43 44 45 V V V V V Eigenvalues -- 0.83249 0.86841 0.89891 0.96005 1.00703 1 1 C 1S -0.04746 -0.00782 -0.00225 0.00001 0.00000 2 2S 0.30440 -0.04253 -1.18799 0.00008 -0.00003 3 2PX 0.10115 -0.05379 -0.52539 0.00003 -0.00009 4 2PY -0.00001 0.00001 0.00006 0.15614 -0.20344 5 2PZ 0.53351 0.11418 -0.05690 0.00001 0.00006 6 3S -0.48955 -0.03195 3.12839 -0.00022 0.00010 7 3PX -0.52104 0.26691 0.40063 -0.00004 0.00027 8 3PY 0.00002 -0.00004 -0.00002 -0.45402 0.75045 9 3PZ -1.02687 -0.16549 -0.00771 0.00001 -0.00016 10 4XX -0.00960 0.04727 -0.02260 0.00001 0.00000 11 4YY 0.09515 -0.04509 -0.07211 0.00001 -0.00001 12 4ZZ -0.09129 -0.03440 0.00479 0.00000 0.00000 13 4XY 0.00000 -0.00002 0.00000 -0.01200 0.02777 14 4XZ -0.12761 0.01424 -0.03910 -0.00001 -0.00001 15 4YZ 0.00003 0.00000 0.00000 -0.09391 -0.05542 16 2 C 1S 0.01305 0.01289 0.01299 0.00856 -0.01373 17 2S 0.29186 -0.79423 0.15678 -0.00105 -0.56253 18 2PX 0.20533 0.37642 0.14072 0.05631 0.03270 19 2PY -0.08200 -0.39462 -0.02135 0.05352 0.09200 20 2PZ 0.04658 -0.02552 -0.02132 -0.07353 -0.00349 21 3S -0.24221 1.86016 -0.17519 0.81931 0.58136 22 3PX -0.45724 -0.89788 -0.25934 0.46833 -1.55663 23 3PY 0.22109 1.04951 -0.00538 -0.61601 0.58496 24 3PZ -0.06534 0.08367 0.00715 0.36811 0.25486 25 4XX 0.03535 -0.01498 0.08194 0.07614 -0.15196 26 4YY 0.04100 -0.03558 0.01171 0.01958 -0.01266 27 4ZZ -0.03324 -0.06261 -0.03907 -0.03143 0.02516 28 4XY 0.01479 -0.12525 -0.00834 0.00146 0.06462 29 4XZ -0.00541 -0.01699 0.00239 -0.00914 0.00826 30 4YZ -0.01497 0.01570 -0.00427 0.00998 0.00161 31 3 C 1S 0.01307 0.01288 0.01299 -0.00856 0.01372 32 2S 0.29179 -0.79419 0.15679 0.00101 0.56234 33 2PX 0.20614 0.37637 0.14072 -0.05629 -0.03261 34 2PY 0.08292 0.39431 0.02130 0.05352 0.09203 35 2PZ 0.04657 -0.02544 -0.02133 0.07355 0.00339 36 3S -0.24530 1.86041 -0.17528 -0.81921 -0.58104 37 3PX -0.46111 -0.89774 -0.25935 -0.46851 1.55681 38 3PY -0.22538 -1.04857 0.00545 -0.61585 0.58446 39 3PZ -0.06516 0.08343 0.00718 -0.36808 -0.25471 40 4XX 0.03538 -0.01493 0.08194 -0.07613 0.15198 41 4YY 0.04080 -0.03563 0.01171 -0.01959 0.01261 42 4ZZ -0.03323 -0.06260 -0.03907 0.03144 -0.02515 43 4XY -0.01474 0.12522 0.00831 0.00147 0.06457 44 4XZ -0.00541 -0.01698 0.00239 0.00913 -0.00822 45 4YZ 0.01496 -0.01569 0.00426 0.00997 0.00168 46 4 H 1S -0.85491 -0.03858 0.32512 -0.00001 0.00001 47 2S 1.60222 0.10437 -1.05095 0.00005 0.00004 48 5 H 1S 0.00089 0.37921 0.04409 0.14749 -0.51482 49 2S -0.24188 -1.74026 -0.16155 0.17251 -0.69384 50 6 H 1S 0.00129 0.37899 0.04408 -0.14749 0.51490 51 2S -0.24521 -1.73961 -0.16153 -0.17254 0.69369 52 7 H 1S 0.07612 0.00127 0.46103 0.00003 -0.00002 53 2S -0.31289 -0.19623 -1.33341 0.00000 -0.00019 54 8 O 1S 0.00505 -0.01258 0.00274 -0.00365 0.00779 55 2S -0.18273 -0.04627 -0.23873 0.24161 -0.26683 56 2PX -0.12667 0.01020 -0.09147 0.17253 -0.15114 57 2PY 0.12034 -0.08263 0.30966 -0.14454 0.18782 58 2PZ -0.20025 0.05204 -0.05665 -0.57078 -0.27474 59 3S 0.34467 0.24958 0.15837 -0.33842 0.23472 60 3PX 0.06000 -0.00534 -0.04003 -0.40485 0.52401 61 3PY -0.13043 0.36924 -0.51206 0.30819 -0.43825 62 3PZ 0.27410 -0.02766 0.03233 0.74096 0.35388 63 4XX -0.00382 -0.06654 -0.09797 0.09011 -0.12811 64 4YY -0.09721 0.04622 -0.07668 0.05852 -0.01102 65 4ZZ -0.05774 -0.02471 -0.08006 0.08674 -0.09114 66 4XY 0.00034 -0.02511 -0.06140 0.00177 -0.05100 67 4XZ 0.02846 0.00956 -0.01134 0.04309 0.02047 68 4YZ 0.05017 0.00079 0.00505 -0.01311 0.00969 69 9 O 1S 0.00505 -0.01258 0.00274 0.00365 -0.00779 70 2S -0.18263 -0.04627 -0.23873 -0.24169 0.26688 71 2PX -0.12673 0.01021 -0.09157 -0.17259 0.15114 72 2PY -0.12034 0.08262 -0.30963 -0.14455 0.18781 73 2PZ -0.20026 0.05200 -0.05667 0.57082 0.27484 74 3S 0.34352 0.24959 0.15835 0.33861 -0.23485 75 3PX 0.06033 -0.00540 -0.03983 0.40502 -0.52402 76 3PY 0.13082 -0.36925 0.51207 0.30813 -0.43815 77 3PZ 0.27408 -0.02764 0.03235 -0.74101 -0.35404 78 4XX -0.00379 -0.06653 -0.09794 -0.09014 0.12812 79 4YY -0.09726 0.04623 -0.07671 -0.05853 0.01105 80 4ZZ -0.05767 -0.02471 -0.08006 -0.08678 0.09117 81 4XY -0.00047 0.02516 0.06141 0.00178 -0.05105 82 4XZ 0.02846 0.00956 -0.01133 -0.04309 -0.02048 83 4YZ -0.05017 -0.00079 -0.00504 -0.01310 0.00967 46 47 48 49 50 V V V V V Eigenvalues -- 1.03438 1.05748 1.05965 1.15359 1.21344 1 1 C 1S 0.00000 0.02088 -0.00008 -0.04284 -0.09070 2 2S -0.00009 0.38855 -0.00141 -0.67242 -1.41074 3 2PX 0.00005 0.00069 0.00004 -0.13724 0.16136 4 2PY 0.10853 -0.00042 -0.11983 0.00002 -0.00003 5 2PZ 0.00001 -0.13387 0.00045 -0.04417 -0.06245 6 3S 0.00009 -0.45303 0.00156 1.22934 3.71666 7 3PX -0.00009 -0.37802 0.00131 0.01318 -0.25595 8 3PY -0.67702 -0.00067 -0.09547 -0.00024 0.00016 9 3PZ -0.00020 0.91716 -0.00331 0.51011 0.33874 10 4XX -0.00004 0.10971 -0.00037 -0.29471 -0.01534 11 4YY -0.00002 0.09081 -0.00037 0.04280 -0.03734 12 4ZZ 0.00003 -0.08433 0.00032 0.07008 -0.08682 13 4XY -0.02131 0.00043 0.11219 0.00009 -0.00002 14 4XZ 0.00004 -0.09279 0.00037 -0.18132 0.01879 15 4YZ 0.07689 0.00020 0.04036 0.00003 0.00003 16 2 C 1S -0.02453 0.00440 -0.00705 0.00764 0.01487 17 2S -1.33037 0.16209 -0.03950 -0.00064 0.27928 18 2PX 0.18343 0.05034 -0.17417 0.11268 -0.11420 19 2PY 0.23643 0.03203 -0.17293 -0.09243 -0.11100 20 2PZ -0.01726 0.00179 -0.00415 -0.00336 0.00302 21 3S 6.02015 -0.42499 0.52232 0.79814 -0.97085 22 3PX 0.70747 -0.08604 2.18896 0.05650 -0.85435 23 3PY -2.65797 -0.22248 -0.15875 0.65294 0.23425 24 3PZ -0.13223 0.13042 -0.07698 -0.00108 0.06430 25 4XX -0.07375 0.01576 0.00764 -0.02605 -0.03812 26 4YY 0.04316 0.01312 -0.00013 -0.00062 0.08586 27 4ZZ -0.06350 -0.01235 0.00081 0.03731 -0.08092 28 4XY -0.00836 -0.03353 -0.04436 0.12549 -0.06279 29 4XZ 0.00831 -0.06528 0.00783 -0.01564 0.03512 30 4YZ -0.00366 -0.10632 0.00400 -0.08918 -0.04019 31 3 C 1S 0.02453 0.00447 0.00702 0.00764 0.01487 32 2S 1.33036 0.16331 0.03839 -0.00066 0.27927 33 2PX -0.18340 0.05154 0.17368 0.11274 -0.11418 34 2PY 0.23650 -0.03320 -0.17273 0.09240 0.11104 35 2PZ 0.01729 0.00182 0.00421 -0.00334 0.00304 36 3S -6.02001 -0.43334 -0.51927 0.79782 -0.97081 37 3PX -0.70840 -0.10323 -2.18832 0.05563 -0.85413 38 3PY -2.65789 0.21934 -0.15974 -0.65316 -0.23415 39 3PZ 0.13226 0.13121 0.07588 -0.00112 0.06415 40 4XX 0.07373 0.01576 -0.00779 -0.02614 -0.03807 41 4YY -0.04316 0.01309 0.00006 -0.00055 0.08584 42 4ZZ 0.06351 -0.01232 -0.00072 0.03731 -0.08093 43 4XY -0.00843 0.03318 -0.04460 -0.12547 0.06281 44 4XZ -0.00830 -0.06531 -0.00739 -0.01563 0.03516 45 4YZ -0.00373 0.10637 0.00313 0.08919 0.04016 46 4 H 1S 0.00006 -0.18663 0.00069 -0.09769 -0.44317 47 2S -0.00002 0.01015 -0.00007 -0.49156 -0.69616 48 5 H 1S 0.24666 0.05862 0.52112 -0.06629 -0.18526 49 2S -0.06782 0.07487 0.51976 -0.25850 -0.19409 50 6 H 1S -0.24674 0.05449 -0.52158 -0.06643 -0.18524 51 2S 0.06779 0.07090 -0.52024 -0.25875 -0.19405 52 7 H 1S -0.00004 0.19093 -0.00073 0.15712 -0.32380 53 2S -0.00002 0.44128 -0.00149 -0.33283 -0.38486 54 8 O 1S 0.00357 -0.00188 -0.01061 0.02674 -0.01797 55 2S 0.26499 -0.14242 -0.22029 0.38755 -0.31856 56 2PX 0.11387 0.10271 0.03813 -0.29357 0.35562 57 2PY -0.03176 0.16725 0.45070 -0.26936 -0.17646 58 2PZ 0.12687 0.52956 -0.12040 0.17295 0.03216 59 3S -0.04342 0.41270 1.22996 -1.22324 0.61350 60 3PX -0.55028 -0.21079 -0.45503 0.67732 -1.19359 61 3PY 0.24158 -0.28793 -0.59899 0.40211 0.26059 62 3PZ -0.15792 -0.87377 0.19991 -0.36810 -0.10422 63 4XX 0.15770 -0.04371 -0.03379 0.24612 -0.11463 64 4YY 0.11781 -0.02569 -0.00620 -0.06352 -0.14580 65 4ZZ -0.02228 -0.07507 -0.17347 0.19446 0.01175 66 4XY -0.03208 -0.00602 -0.00600 0.03314 -0.00170 67 4XZ -0.03124 0.07098 -0.00482 0.04447 -0.00212 68 4YZ -0.00977 0.09682 -0.01080 0.05261 -0.01738 69 9 O 1S -0.00357 -0.00181 0.01062 0.02674 -0.01797 70 2S -0.26490 -0.14091 0.22124 0.38743 -0.31859 71 2PX -0.11390 0.10225 -0.03875 -0.29361 0.35572 72 2PY -0.03163 -0.16387 0.45193 0.26951 0.17633 73 2PZ -0.12730 0.53028 0.11633 0.17293 0.03224 74 3S 0.04321 0.40339 -1.23278 -1.22313 0.61365 75 3PX 0.55038 -0.20671 0.45635 0.67765 -1.19386 76 3PY 0.24130 0.28359 -0.60121 -0.40240 -0.26015 77 3PZ 0.15859 -0.87499 -0.19318 -0.36806 -0.10438 78 4XX -0.15769 -0.04357 0.03407 0.24604 -0.11463 79 4YY -0.11778 -0.02572 0.00637 -0.06355 -0.14581 80 4ZZ 0.02232 -0.07373 0.17399 0.19445 0.01174 81 4XY -0.03206 0.00596 -0.00604 -0.03323 0.00170 82 4XZ 0.03120 0.07101 0.00429 0.04445 -0.00207 83 4YZ -0.00971 -0.09692 -0.01004 -0.05262 0.01735 51 52 53 54 55 V V V V V Eigenvalues -- 1.28701 1.39386 1.44132 1.45443 1.51822 1 1 C 1S 0.00000 -0.00458 -0.00996 0.00003 -0.02089 2 2S 0.00004 0.01348 -0.15630 0.00045 -0.26949 3 2PX 0.00000 -0.03166 -0.15661 0.00033 -0.27274 4 2PY 0.16441 -0.00003 -0.00022 -0.08127 0.00003 5 2PZ 0.00000 0.03368 0.12550 -0.00030 -0.06652 6 3S -0.00016 0.16558 1.40433 -0.00341 2.35007 7 3PX 0.00016 0.05725 0.00009 -0.00008 -0.07333 8 3PY 1.07968 -0.00022 -0.00145 -0.55877 0.00002 9 3PZ 0.00009 0.08576 -0.97652 0.00226 -0.16289 10 4XX -0.00008 0.14836 -0.00823 0.00000 -0.31785 11 4YY 0.00006 -0.08048 0.09313 -0.00022 0.34625 12 4ZZ 0.00002 -0.05345 -0.04937 0.00015 0.00961 13 4XY -0.21525 -0.00003 0.00004 0.00296 0.00015 14 4XZ 0.00000 -0.08746 0.07063 -0.00010 -0.05424 15 4YZ 0.24398 0.00010 0.00125 0.50011 -0.00006 16 2 C 1S -0.01141 -0.00032 -0.00406 0.01259 0.00043 17 2S 0.04353 0.01804 -0.12398 0.07595 -0.14071 18 2PX -0.03313 0.04256 0.01108 0.06104 0.04271 19 2PY -0.05151 -0.00900 0.06048 0.07690 0.10018 20 2PZ 0.01599 -0.03517 -0.17003 0.04476 0.06144 21 3S -0.14461 0.20151 -0.07262 -0.51441 -0.73824 22 3PX -0.32464 0.03049 0.29091 0.02272 0.33283 23 3PY -1.14403 0.12984 -0.42732 1.13445 -1.03171 24 3PZ 0.26183 0.06448 0.02049 0.08113 -0.01983 25 4XX -0.08964 0.07959 -0.03063 0.03029 -0.19443 26 4YY 0.01245 -0.00031 -0.00700 -0.02626 0.03084 27 4ZZ 0.02561 -0.07053 0.02326 0.02183 0.10648 28 4XY -0.08637 0.04110 -0.01457 0.01906 0.10390 29 4XZ -0.05957 0.40700 0.23792 -0.21323 -0.01784 30 4YZ -0.01560 0.17040 -0.49206 -0.04385 0.23192 31 3 C 1S 0.01141 -0.00033 -0.00413 -0.01257 0.00044 32 2S -0.04358 0.01797 -0.12462 -0.07544 -0.14068 33 2PX 0.03317 0.04259 0.01081 -0.06105 0.04267 34 2PY -0.05152 0.00903 -0.06008 0.07718 -0.10023 35 2PZ -0.01596 -0.03516 -0.17025 -0.04392 0.06142 36 3S 0.14484 0.20199 -0.06831 0.51476 -0.73855 37 3PX 0.32439 0.03033 0.29126 -0.02362 0.33306 38 3PY -1.14414 -0.12952 0.43320 1.13256 1.03132 39 3PZ -0.26185 0.06444 0.02014 -0.08126 -0.01958 40 4XX 0.08960 0.07958 -0.03078 -0.03017 -0.19443 41 4YY -0.01243 -0.00029 -0.00682 0.02628 0.03088 42 4ZZ -0.02559 -0.07053 0.02313 -0.02191 0.10647 43 4XY -0.08645 -0.04112 0.01464 0.01894 -0.10379 44 4XZ 0.05954 0.40694 0.23908 0.21194 -0.01785 45 4YZ -0.01566 -0.17054 0.49179 -0.04632 -0.23186 46 4 H 1S 0.00001 -0.07183 0.03604 -0.00006 -0.10761 47 2S 0.00000 0.04472 0.23373 -0.00053 -0.31396 48 5 H 1S 0.22325 -0.02992 0.18453 -0.19351 0.50271 49 2S 0.24690 -0.05714 0.18892 -0.26808 0.41174 50 6 H 1S -0.22323 -0.02993 0.18536 0.19274 0.50266 51 2S -0.24692 -0.05718 0.19018 0.26723 0.41169 52 7 H 1S 0.00006 -0.04182 -0.19867 0.00050 -0.13986 53 2S 0.00002 -0.12083 -0.54656 0.00131 -0.37311 54 8 O 1S 0.00252 0.00901 0.02984 -0.00612 0.03078 55 2S 0.16472 0.13278 0.38162 -0.21947 0.29072 56 2PX -0.50387 -0.02077 0.06957 0.24796 0.17673 57 2PY -0.07122 -0.00499 0.11833 0.00598 0.20044 58 2PZ -0.11890 0.09960 -0.09823 -0.05777 -0.01199 59 3S -0.30918 -0.35320 -1.21858 0.37701 -1.04624 60 3PX 1.49617 0.11933 -0.30839 -0.85590 -0.82773 61 3PY 0.36458 -0.01966 -0.58321 -0.17306 -0.85835 62 3PZ 0.27369 -0.32823 0.25740 0.12659 -0.03568 63 4XX 0.13769 -0.00437 0.16415 -0.12081 0.21456 64 4YY -0.00830 0.04725 0.10088 -0.01195 -0.10877 65 4ZZ -0.01504 0.07138 0.06118 -0.02166 0.16747 66 4XY -0.02326 0.00391 0.07521 0.12808 0.22742 67 4XZ -0.14466 -0.31056 -0.00333 -0.31917 -0.00310 68 4YZ -0.11300 0.22490 0.04752 -0.16342 0.00123 69 9 O 1S -0.00252 0.00900 0.02984 0.00598 0.03078 70 2S -0.16462 0.13258 0.38212 0.21769 0.29062 71 2PX 0.50378 -0.02087 0.06833 -0.24824 0.17671 72 2PY -0.07141 0.00506 -0.11819 0.00657 -0.20050 73 2PZ 0.11897 0.09960 -0.09795 0.05821 -0.01200 74 3S 0.30892 -0.35267 -1.21882 -0.37137 -1.04602 75 3PX -1.49580 0.11968 -0.30420 0.85724 -0.82752 76 3PY 0.36509 0.01937 0.58202 -0.17597 0.85858 77 3PZ -0.27383 -0.32823 0.25682 -0.12771 -0.03558 78 4XX -0.13764 -0.00442 0.16445 0.12011 0.21446 79 4YY 0.00833 0.04714 0.10080 0.01141 -0.10868 80 4ZZ 0.01506 0.07137 0.06127 0.02139 0.16743 81 4XY -0.02321 -0.00384 -0.07456 0.12838 -0.22757 82 4XZ 0.14463 -0.31057 -0.00179 0.31922 -0.00312 83 4YZ -0.11308 -0.22487 -0.04830 -0.16323 -0.00111 56 57 58 59 60 V V V V V Eigenvalues -- 1.57126 1.68539 1.71641 1.86125 1.91126 1 1 C 1S 0.00000 -0.00001 -0.06586 -0.01419 -0.00001 2 2S 0.00009 -0.00015 -0.93243 -0.19566 -0.00005 3 2PX 0.00005 0.00002 -0.03545 -0.02580 0.00003 4 2PY 0.03720 0.28932 -0.00004 -0.00003 0.03647 5 2PZ 0.00000 -0.00001 -0.03764 -0.05475 0.00002 6 3S -0.00049 0.00063 3.72727 0.79751 0.00019 7 3PX 0.00004 0.00000 -1.09082 0.10489 -0.00029 8 3PY -0.03791 0.62358 0.00013 0.00000 -0.22849 9 3PZ 0.00011 -0.00003 -0.14736 -0.66367 0.00043 10 4XX 0.00007 -0.00004 0.20490 -0.23734 0.00021 11 4YY -0.00008 0.00009 0.09231 0.26568 -0.00029 12 4ZZ 0.00000 -0.00004 -0.27644 -0.02739 0.00007 13 4XY 0.09268 -0.11305 -0.00001 0.00009 0.25669 14 4XZ -0.00003 -0.00003 0.04640 -0.25248 0.00014 15 4YZ -0.26755 -0.16133 0.00000 0.00005 -0.03020 16 2 C 1S -0.00676 -0.03277 -0.00443 0.00847 -0.01233 17 2S -0.09971 -0.58652 -0.00322 0.18478 -0.10733 18 2PX -0.02030 0.01262 0.05012 -0.14678 -0.06886 19 2PY -0.02345 0.05519 0.05232 -0.05656 -0.27625 20 2PZ 0.10885 -0.00924 0.04938 0.00891 0.00737 21 3S 0.81024 5.05216 0.48677 -0.26130 1.88216 22 3PX 0.43293 2.85643 0.13314 -0.25996 0.98551 23 3PY -0.68727 -2.49036 0.20294 0.13135 -1.39338 24 3PZ -0.14448 -0.16962 -0.08097 0.02589 -0.00508 25 4XX -0.07620 0.02349 0.12835 0.01623 -0.05856 26 4YY 0.01218 0.01798 0.03499 -0.12957 0.07879 27 4ZZ 0.06662 0.04871 -0.20069 0.18737 -0.01476 28 4XY -0.01156 -0.08046 0.01190 -0.50745 0.21159 29 4XZ -0.36640 0.01709 -0.15030 0.02151 0.03004 30 4YZ 0.02536 -0.02195 0.10691 0.06989 -0.08676 31 3 C 1S 0.00676 0.03277 -0.00444 0.00848 0.01233 32 2S 0.09973 0.58650 -0.00333 0.18481 0.10743 33 2PX 0.02031 -0.01258 0.05011 -0.14677 0.06900 34 2PY -0.02342 0.05516 -0.05237 0.05640 -0.27643 35 2PZ -0.10888 0.00921 0.04937 0.00888 -0.00738 36 3S -0.81000 -5.05186 0.48756 -0.26281 -1.88202 37 3PX -0.43322 -2.85709 0.13353 -0.26067 -0.98612 38 3PY -0.68741 -2.48949 -0.20257 -0.13227 -1.39304 39 3PZ 0.14450 0.16970 -0.08106 0.02584 0.00509 40 4XX 0.07626 -0.02350 0.12835 0.01661 0.05823 41 4YY -0.01219 -0.01792 0.03498 -0.12997 -0.07858 42 4ZZ -0.06667 -0.04878 -0.20067 0.18735 0.01479 43 4XY -0.01165 -0.08051 -0.01190 0.50755 0.21139 44 4XZ 0.36649 -0.01692 -0.15032 0.02151 -0.02999 45 4YZ 0.02534 -0.02178 -0.10686 -0.06999 -0.08660 46 4 H 1S 0.00001 -0.00004 -0.19084 0.21814 -0.00024 47 2S 0.00002 -0.00006 -0.34563 0.09369 -0.00011 48 5 H 1S 0.12382 0.24171 -0.13938 -0.37150 0.36519 49 2S 0.24176 1.01629 -0.07867 0.04268 0.43259 50 6 H 1S -0.12392 -0.24168 -0.13933 -0.37174 -0.36506 51 2S -0.24188 -1.01632 -0.07851 0.04241 -0.43275 52 7 H 1S 0.00002 -0.00005 -0.23967 -0.30534 0.00010 53 2S 0.00011 -0.00009 -0.24800 -0.29408 0.00017 54 8 O 1S -0.00075 -0.07908 0.06340 -0.01490 0.00645 55 2S 0.02083 -1.16579 0.85486 0.14105 -0.22876 56 2PX -0.05078 0.00823 0.02985 -0.10328 -0.10188 57 2PY -0.02813 -0.14739 0.02685 0.04786 -0.27249 58 2PZ -0.03080 -0.02076 0.00085 -0.06294 0.00785 59 3S 0.10105 4.02202 -2.94001 -0.04061 0.57098 60 3PX 0.06543 -0.47222 -0.10989 -0.32131 -0.05038 61 3PY 0.11030 1.02966 -0.83725 -0.06886 0.51469 62 3PZ -0.11654 0.16293 -0.10297 0.20226 -0.01159 63 4XX -0.05577 -0.29755 0.35149 -0.07227 -0.45619 64 4YY -0.00841 -0.57167 0.43699 0.04902 0.44302 65 4ZZ 0.06826 0.02683 -0.20701 0.04476 -0.02419 66 4XY -0.01660 0.03017 -0.05162 0.00923 -0.24309 67 4XZ -0.23049 0.00795 0.01360 0.13489 -0.05154 68 4YZ 0.41910 -0.08890 0.04922 0.25426 -0.11800 69 9 O 1S 0.00074 0.07911 0.06338 -0.01489 -0.00645 70 2S -0.02097 1.16617 0.85466 0.14124 0.22903 71 2PX 0.05074 -0.00825 0.02983 -0.10333 0.10166 72 2PY -0.02808 -0.14745 -0.02684 -0.04797 -0.27260 73 2PZ 0.03081 0.02073 0.00087 -0.06292 -0.00775 74 3S -0.10060 -4.02325 -2.93930 -0.04120 -0.57149 75 3PX -0.06514 0.47248 -0.10966 -0.32109 0.05088 76 3PY 0.11003 1.03001 0.83713 0.06928 0.51484 77 3PZ 0.11650 -0.16287 -0.10295 0.20218 0.01131 78 4XX 0.05568 0.29774 0.35152 -0.07197 0.45605 79 4YY 0.00838 0.57177 0.43683 0.04883 -0.44282 80 4ZZ -0.06825 -0.02683 -0.20702 0.04474 0.02426 81 4XY -0.01658 0.03020 0.05159 -0.00942 -0.24343 82 4XZ 0.23056 -0.00805 0.01362 0.13492 0.05139 83 4YZ 0.41902 -0.08896 -0.04912 -0.25430 -0.11777 61 62 63 64 65 V V V V V Eigenvalues -- 1.93714 1.97949 1.99334 2.06400 2.14240 1 1 C 1S -0.05194 -0.00004 -0.03854 -0.02834 -0.03555 2 2S -0.45022 0.00001 -0.05684 0.09911 -0.46969 3 2PX -0.01457 -0.00005 -0.08718 -0.20135 -0.00625 4 2PY 0.00007 0.37172 -0.00027 -0.00004 -0.00004 5 2PZ 0.01558 -0.00010 -0.11891 0.05049 -0.01201 6 3S 1.87956 0.00103 1.18825 0.97628 1.38317 7 3PX -0.72091 0.00017 0.09895 0.08224 -0.89312 8 3PY 0.00016 -0.16594 0.00028 -0.00005 0.00006 9 3PZ 0.63672 -0.00074 -0.81678 0.60650 -0.00940 10 4XX 0.16982 0.00024 0.25362 -0.50256 0.21715 11 4YY -0.34713 -0.00042 -0.39925 -0.02455 0.26930 12 4ZZ 0.18881 0.00019 0.19610 0.56200 -0.49100 13 4XY -0.00008 0.69764 -0.00070 -0.00001 0.00006 14 4XZ 0.23032 -0.00030 -0.36978 0.14524 0.48049 15 4YZ -0.00001 0.15179 -0.00005 -0.00005 -0.00026 16 2 C 1S 0.01719 0.00365 0.00989 0.00637 0.04017 17 2S 0.39598 -0.16359 0.12208 0.15602 0.40489 18 2PX 0.22360 -0.07208 0.14892 -0.00593 0.13921 19 2PY 0.05048 0.15244 -0.09919 -0.17638 -0.22123 20 2PZ 0.01016 -0.01390 -0.02106 0.01810 0.03667 21 3S -0.16981 -0.01533 -0.05412 -0.03555 -0.42498 22 3PX -0.43788 -0.03707 -0.01043 0.07833 -0.40501 23 3PY 0.18229 0.01294 0.10261 0.18894 0.42329 24 3PZ -0.01440 0.01364 -0.05123 0.00474 0.06488 25 4XX -0.43553 0.12225 -0.00120 0.38515 0.05957 26 4YY 0.13251 -0.12710 -0.16454 -0.38897 -0.31272 27 4ZZ 0.29281 -0.03562 0.22592 0.08641 0.39434 28 4XY -0.12008 -0.08715 0.26724 -0.03326 0.17187 29 4XZ 0.02081 0.05426 -0.17545 0.03602 0.22974 30 4YZ 0.02756 0.09922 -0.03856 0.00559 0.10284 31 3 C 1S 0.01718 -0.00364 0.00990 0.00637 0.04019 32 2S 0.39604 0.16374 0.12185 0.15590 0.40532 33 2PX 0.22358 0.07226 0.14886 -0.00591 0.13949 34 2PY -0.05026 0.15268 0.09886 0.17627 0.22121 35 2PZ 0.01017 0.01387 -0.02108 0.01809 0.03662 36 3S -0.16881 0.01526 -0.05451 -0.03574 -0.42643 37 3PX -0.43740 0.03718 -0.01079 0.07812 -0.40572 38 3PY -0.18132 0.01270 -0.10287 -0.18919 -0.42385 39 3PZ -0.01442 -0.01372 -0.05115 0.00475 0.06488 40 4XX -0.43556 -0.12198 -0.00117 0.38531 0.05913 41 4YY 0.13255 0.12666 -0.16458 -0.38906 -0.31259 42 4ZZ 0.29282 0.03592 0.22588 0.08631 0.39473 43 4XY 0.12010 -0.08738 -0.26709 0.03307 -0.17197 44 4XZ 0.02083 -0.05453 -0.17538 0.03602 0.22983 45 4YZ -0.02745 0.09926 0.03853 -0.00564 -0.10312 46 4 H 1S -0.56056 0.00006 0.06978 -0.64506 0.01278 47 2S -0.30044 0.00010 0.11480 -0.19491 -0.07187 48 5 H 1S -0.04105 -0.10267 0.24021 -0.02548 0.16024 49 2S -0.19467 0.00761 -0.11879 -0.00817 -0.27184 50 6 H 1S -0.04076 0.10295 0.23998 -0.02561 0.16032 51 2S -0.19443 -0.00774 -0.11888 -0.00826 -0.27208 52 7 H 1S 0.02396 -0.00064 -0.71820 0.08485 0.30258 53 2S 0.10834 -0.00025 -0.26086 -0.02409 -0.03023 54 8 O 1S -0.00187 0.02012 0.01522 0.01244 0.02608 55 2S 0.50666 -0.22555 0.27003 0.23613 -0.04687 56 2PX -0.18435 -0.22186 0.18441 0.18632 -0.02364 57 2PY 0.13621 -0.20158 0.07870 0.06417 -0.10892 58 2PZ 0.11038 -0.04137 -0.10193 0.09211 0.00987 59 3S -0.96954 0.10341 -0.76629 -0.63013 -0.36143 60 3PX 0.07302 0.30570 -0.23286 -0.29968 -0.19371 61 3PY -0.32696 0.16578 -0.29115 -0.26256 -0.09610 62 3PZ -0.27857 0.06075 0.31415 -0.29124 -0.11470 63 4XX -0.10275 0.10976 -0.08699 0.03186 0.01255 64 4YY 0.20098 0.00707 0.03616 0.08644 0.03407 65 4ZZ 0.13753 -0.16308 0.20712 -0.02578 0.02971 66 4XY -0.00423 0.30879 -0.20409 -0.08703 -0.06864 67 4XZ -0.07242 0.06230 0.06534 -0.12170 0.32111 68 4YZ -0.18030 0.08181 0.27545 -0.21986 0.02670 69 9 O 1S -0.00186 -0.02009 0.01526 0.01243 0.02609 70 2S 0.50659 0.22596 0.26976 0.23612 -0.04712 71 2PX -0.18437 0.22220 0.18405 0.18619 -0.02341 72 2PY -0.13602 -0.20174 -0.07844 -0.06422 0.10902 73 2PZ 0.11039 0.04117 -0.10197 0.09210 0.00981 74 3S -0.96931 -0.10470 -0.76655 -0.63012 -0.36135 75 3PX 0.07300 -0.30624 -0.23234 -0.29941 -0.19375 76 3PY 0.32665 0.16637 0.29107 0.26270 0.09606 77 3PZ -0.27861 -0.06019 0.31418 -0.29120 -0.11454 78 4XX -0.10312 -0.10971 -0.08661 0.03201 0.01273 79 4YY 0.20136 -0.00721 0.03606 0.08628 0.03399 80 4ZZ 0.13754 0.16338 0.20682 -0.02579 0.02954 81 4XY 0.00468 0.30920 0.20359 0.08687 0.06872 82 4XZ -0.07242 -0.06215 0.06526 -0.12160 0.32122 83 4YZ 0.18046 0.08133 -0.27555 0.21986 -0.02706 66 67 68 69 70 V V V V V Eigenvalues -- 2.18738 2.24275 2.26755 2.37804 2.42053 1 1 C 1S 0.00002 0.00000 0.00925 0.00000 0.00092 2 2S 0.00029 0.00021 0.34011 0.00001 0.05662 3 2PX -0.00002 -0.00008 -0.07168 0.00002 -0.06728 4 2PY -0.05792 -0.05000 0.00008 0.03528 -0.00004 5 2PZ 0.00000 0.00000 -0.00984 0.00001 0.01466 6 3S -0.00065 -0.00008 -0.49989 -0.00008 0.05717 7 3PX 0.00055 0.00029 0.45885 0.00009 -0.07813 8 3PY -0.01892 -0.07266 0.00002 0.05350 -0.00003 9 3PZ -0.00002 -0.00029 -0.22536 -0.00011 -0.26009 10 4XX -0.00023 -0.00008 -0.24061 -0.00011 -0.16331 11 4YY -0.00013 -0.00022 -0.21741 -0.00004 -0.03919 12 4ZZ 0.00036 0.00028 0.43894 0.00013 0.19150 13 4XY 0.01643 0.21633 -0.00015 0.02969 -0.00002 14 4XZ -0.00027 -0.00001 0.12155 0.00015 0.83932 15 4YZ -0.29686 -0.55184 0.00039 -0.47551 0.00005 16 2 C 1S -0.03429 0.02781 -0.03122 0.00916 -0.01604 17 2S -0.50208 0.26231 -0.20925 0.07089 -0.04568 18 2PX -0.22695 0.08210 0.01890 0.01901 0.04054 19 2PY 0.04059 0.11509 0.18424 0.06108 0.09129 20 2PZ 0.04536 0.07153 0.05323 -0.09445 -0.05224 21 3S 1.58166 -2.06368 0.40180 -0.66487 0.25019 22 3PX 0.61683 -0.95150 0.29920 -0.32053 0.23820 23 3PY -0.66278 1.02967 -0.21291 0.32766 -0.10020 24 3PZ -0.01246 0.27070 0.08640 -0.34185 -0.10599 25 4XX 0.46791 -0.13535 0.00891 -0.07966 0.07576 26 4YY -0.04616 -0.09883 0.23799 -0.08405 0.03292 27 4ZZ -0.51821 0.23201 -0.36240 0.14353 -0.14115 28 4XY 0.00341 -0.17098 0.05446 -0.03193 -0.00528 29 4XZ -0.11902 0.15241 0.32923 -0.46414 -0.29732 30 4YZ -0.18094 -0.51335 0.12577 0.40410 -0.05149 31 3 C 1S 0.03424 -0.02786 -0.03120 -0.00918 -0.01603 32 2S 0.50164 -0.26264 -0.20919 -0.07091 -0.04558 33 2PX 0.22685 -0.08200 0.01881 -0.01898 0.04058 34 2PY 0.04027 0.11483 -0.18439 0.06100 -0.09137 35 2PZ -0.04536 -0.07150 0.05333 0.09440 -0.05228 36 3S -1.58109 2.06422 0.40015 0.66505 0.24952 37 3PX -0.61653 0.95238 0.29847 0.32076 0.23789 38 3PY -0.66214 1.02981 0.21202 0.32760 0.09977 39 3PZ 0.01248 -0.27069 0.08663 0.34178 -0.10617 40 4XX -0.46789 0.13527 0.00897 0.07966 0.07567 41 4YY 0.04645 0.09921 0.23786 0.08418 0.03282 42 4ZZ 0.51771 -0.23244 -0.36237 -0.14373 -0.14098 43 4XY 0.00374 -0.17107 -0.05418 -0.03188 0.00535 44 4XZ 0.11894 -0.15238 0.32927 0.46409 -0.29769 45 4YZ -0.18095 -0.51346 -0.12532 0.40397 0.05158 46 4 H 1S -0.00007 -0.00011 -0.16165 -0.00011 -0.28752 47 2S 0.00005 0.00013 0.17836 0.00008 0.22981 48 5 H 1S -0.14959 -0.08845 -0.04796 -0.02220 -0.04782 49 2S 0.23147 -0.34676 0.12169 -0.11338 0.11354 50 6 H 1S 0.14941 0.08846 -0.04813 0.02205 -0.04784 51 2S -0.23118 0.34700 0.12144 0.11348 0.11339 52 7 H 1S -0.00019 -0.00015 -0.07645 0.00006 0.39201 53 2S -0.00002 -0.00015 -0.13479 -0.00008 -0.24336 54 8 O 1S -0.01715 0.02014 -0.00557 0.00140 0.01792 55 2S 0.31833 0.10273 0.18754 -0.00302 0.14281 56 2PX -0.21084 0.07287 0.03869 0.01688 -0.00799 57 2PY 0.17040 -0.02814 0.07084 -0.00925 -0.00273 58 2PZ 0.04215 0.00916 0.02045 0.08568 -0.06887 59 3S -0.00504 -0.83179 -0.26792 -0.12354 -0.59462 60 3PX 0.12191 0.15988 0.13549 0.09417 0.19182 61 3PY -0.17186 -0.19214 -0.07260 0.02602 -0.21036 62 3PZ -0.09301 -0.11299 -0.06847 -0.35005 0.27818 63 4XX -0.15159 0.18326 -0.06185 0.10053 -0.06246 64 4YY -0.01253 0.04186 0.03167 0.10583 -0.09663 65 4ZZ 0.22767 -0.16213 0.04360 -0.19992 0.25048 66 4XY 0.12282 0.06016 -0.15124 0.04179 0.05346 67 4XZ -0.07120 -0.29438 0.54285 0.15101 -0.10305 68 4YZ -0.16935 -0.21075 0.04692 -0.44604 0.48475 69 9 O 1S 0.01713 -0.02013 -0.00555 -0.00141 0.01792 70 2S -0.31816 -0.10234 0.18781 0.00311 0.14272 71 2PX 0.21097 -0.07280 0.03865 -0.01689 -0.00796 72 2PY 0.17021 -0.02824 -0.07087 -0.00925 0.00276 73 2PZ -0.04213 -0.00918 0.02050 -0.08574 -0.06881 74 3S 0.00515 0.83098 -0.26897 0.12340 -0.59457 75 3PX -0.12183 -0.15977 0.13577 -0.09403 0.19195 76 3PY -0.17183 -0.19182 0.07284 0.02603 0.21021 77 3PZ 0.09306 0.11302 -0.06871 0.35026 0.27792 78 4XX 0.15159 -0.18336 -0.06172 -0.10061 -0.06234 79 4YY 0.01251 -0.04185 0.03169 -0.10582 -0.09649 80 4ZZ -0.22771 0.16230 0.04355 0.19998 0.25021 81 4XY 0.12278 0.06037 0.15117 0.04180 -0.05349 82 4XZ 0.07112 0.29485 0.54244 -0.15117 -0.10302 83 4YZ -0.16936 -0.21101 -0.04667 -0.44639 -0.48442 71 72 73 74 75 V V V V V Eigenvalues -- 2.52265 2.55138 2.68956 2.71573 2.72857 1 1 C 1S 0.00003 0.07825 0.00001 0.00286 -0.00001 2 2S -0.00013 -0.41753 0.00012 0.13901 -0.00018 3 2PX 0.00021 0.58437 -0.00012 -0.07541 0.00010 4 2PY -0.04053 -0.00004 -0.69554 0.00063 0.16172 5 2PZ 0.00005 0.12399 0.00000 0.00011 -0.00001 6 3S -0.00089 -2.24676 -0.00039 -0.18927 0.00039 7 3PX 0.00033 0.77776 -0.00012 -0.17118 0.00014 8 3PY 0.06873 -0.00018 -0.68737 0.00031 -0.10349 9 3PZ 0.00009 0.20055 -0.00003 -0.09049 0.00015 10 4XX -0.00010 -0.37899 0.00050 0.50840 -0.00063 11 4YY -0.00007 -0.10837 -0.00061 -0.63947 0.00080 12 4ZZ 0.00023 0.64447 0.00012 0.13812 -0.00019 13 4XY -0.03888 0.00007 0.83726 -0.00070 -0.02168 14 4XZ -0.00017 -0.03613 0.00004 0.12564 -0.00016 15 4YZ -0.28233 0.00012 0.13484 -0.00022 -0.05752 16 2 C 1S 0.00312 0.03431 0.01282 0.02299 -0.09732 17 2S 0.02831 -0.31005 -0.05269 -0.16138 0.34200 18 2PX 0.01705 -0.28977 -0.28107 -0.31131 0.28524 19 2PY 0.04717 -0.11970 -0.35860 -0.17635 -0.47365 20 2PZ -0.03135 0.01829 0.01029 0.05463 -0.02987 21 3S -0.29009 -0.48453 -0.91574 -0.48892 3.92997 22 3PX -0.09997 -0.39435 -0.85409 -0.16862 1.19437 23 3PY 0.16691 0.05304 0.11364 -0.18595 -1.77674 24 3PZ 0.04118 0.04278 0.01882 0.01531 -0.09967 25 4XX 0.10997 -0.34803 -0.48216 -0.09571 -0.09488 26 4YY -0.06132 0.14200 0.56439 -0.04723 0.79762 27 4ZZ -0.06473 0.34993 0.07173 0.16868 -0.78957 28 4XY 0.01113 0.05786 -0.14003 -0.32912 -0.19286 29 4XZ 0.42978 0.05416 0.02706 0.07175 -0.07311 30 4YZ 0.58485 -0.01135 0.08887 0.06632 -0.00027 31 3 C 1S -0.00309 0.03432 -0.01281 0.02325 0.09727 32 2S -0.02854 -0.31006 0.05250 -0.16222 -0.34149 33 2PX -0.01729 -0.28978 0.28065 -0.31217 -0.28454 34 2PY 0.04731 0.11974 -0.35851 0.17551 -0.47402 35 2PZ 0.03140 0.01828 -0.01023 0.05471 0.02979 36 3S 0.28969 -0.48479 0.91529 -0.49988 -3.92858 37 3PX 0.09970 -0.39441 0.85401 -0.17231 -1.19454 38 3PY 0.16682 -0.05301 0.11357 0.18122 -1.77693 39 3PZ -0.04112 0.04279 -0.01881 0.01561 0.09973 40 4XX -0.11022 -0.34803 0.48202 -0.09567 0.09505 41 4YY 0.06143 0.14199 -0.56436 -0.04901 -0.79741 42 4ZZ 0.06498 0.34991 -0.07160 0.17074 0.78913 43 4XY 0.01118 -0.05778 -0.14012 0.32883 -0.19410 44 4XZ -0.42944 0.05443 -0.02698 0.07203 0.07295 45 4YZ 0.58494 0.01086 0.08883 -0.06650 -0.00002 46 4 H 1S -0.00001 -0.10867 -0.00003 -0.09384 0.00010 47 2S 0.00007 0.21662 0.00010 0.17230 -0.00025 48 5 H 1S -0.03039 0.13233 -0.06435 -0.04441 -0.23007 49 2S -0.04037 -0.14201 -0.14012 0.09218 0.53389 50 6 H 1S 0.03046 0.13236 0.06431 -0.04391 0.23020 51 2S 0.04027 -0.14202 0.14023 0.09070 -0.53419 52 7 H 1S -0.00004 0.10876 -0.00008 -0.06874 0.00009 53 2S 0.00009 0.14425 0.00012 0.11227 -0.00013 54 8 O 1S -0.00547 -0.06418 0.05744 -0.03950 -0.01297 55 2S 0.01892 -0.85774 0.76611 -0.14530 -0.57316 56 2PX 0.01133 -0.01595 0.03238 0.00938 0.07896 57 2PY 0.01935 -0.06565 0.00865 0.08988 -0.07424 58 2PZ -0.01370 -0.00764 -0.00152 0.00899 -0.00267 59 3S -0.00326 2.79699 -2.48223 0.78279 1.67124 60 3PX 0.04747 -0.12649 0.12842 -0.37645 -0.69060 61 3PY -0.00427 1.16252 -0.95375 -0.06631 0.56440 62 3PZ 0.12068 0.17720 -0.19667 0.06691 0.06323 63 4XX -0.06197 0.06381 -0.14984 0.70044 0.24998 64 4YY 0.03029 0.29859 -0.31536 -0.61020 0.01727 65 4ZZ 0.00497 -0.67380 0.58706 -0.27258 -0.29707 66 4XY 0.01475 0.01184 -0.13519 0.02205 -0.18801 67 4XZ -0.53035 -0.02414 -0.01756 0.05733 -0.06353 68 4YZ -0.00556 0.26756 -0.19588 0.03461 0.02811 69 9 O 1S 0.00541 -0.06418 -0.05748 -0.03941 0.01308 70 2S -0.01958 -0.85764 -0.76635 -0.14314 0.57367 71 2PX -0.01131 -0.01595 -0.03239 0.00918 -0.07899 72 2PY 0.01939 0.06563 0.00860 -0.09006 -0.07401 73 2PZ 0.01371 -0.00765 0.00153 0.00898 0.00264 74 3S 0.00550 2.79679 2.48328 0.77616 -1.67361 75 3PX -0.04759 -0.12674 -0.12894 -0.37478 0.69180 76 3PY -0.00517 -1.16240 -0.95384 0.06876 0.56421 77 3PZ -0.12064 0.17721 0.19668 0.06658 -0.06339 78 4XX 0.06208 0.06373 0.15039 0.69964 -0.25189 79 4YY -0.03012 0.29861 0.31492 -0.61051 -0.01566 80 4ZZ -0.00551 -0.67374 -0.58739 -0.27124 0.29785 81 4XY 0.01470 -0.01178 -0.13520 -0.02264 -0.18793 82 4XZ 0.53043 -0.02455 0.01762 0.05743 0.06336 83 4YZ -0.00577 -0.26746 -0.19587 -0.03441 0.02816 76 77 78 79 80 V V V V V Eigenvalues -- 2.86873 2.90451 3.10271 3.91134 4.02930 1 1 C 1S -0.08230 0.00003 0.00001 -0.11729 -0.00003 2 2S 0.27856 -0.00018 -0.00001 0.91809 0.00021 3 2PX -0.41570 0.00027 -0.00003 0.15528 0.00002 4 2PY 0.00010 0.44427 -0.36160 -0.00003 -0.08488 5 2PZ -0.11549 0.00006 0.00000 0.00839 0.00002 6 3S 2.02448 -0.00076 -0.00021 -1.90431 -0.00003 7 3PX -0.42658 0.00031 -0.00006 0.63097 -0.00006 8 3PY 0.00016 0.54737 -0.63528 -0.00007 -0.56003 9 3PZ -0.14131 0.00004 0.00000 0.28539 -0.00001 10 4XX -0.30031 -0.00008 0.00020 -0.54257 -0.00015 11 4YY 0.66411 -0.00004 -0.00021 -0.37075 -0.00013 12 4ZZ -0.44039 0.00014 0.00006 -0.50829 -0.00013 13 4XY 0.00012 -0.43452 0.49926 0.00004 -0.07863 14 4XZ 0.14659 -0.00013 -0.00001 -0.00289 -0.00002 15 4YZ -0.00008 -0.21887 0.04511 0.00002 -0.06425 16 2 C 1S 0.01502 0.00771 -0.03099 0.08060 -0.04605 17 2S -0.22709 -0.00232 0.22754 -0.53812 0.39535 18 2PX -0.36388 -0.28193 0.28569 0.03231 -0.09514 19 2PY -0.08234 -0.42209 0.23238 0.02004 0.09216 20 2PZ 0.02555 0.03462 -0.03668 -0.01796 0.01300 21 3S -0.66592 -0.18910 0.89132 -0.77018 -2.88311 22 3PX -0.37533 -0.50422 0.87335 -0.35771 -2.01881 23 3PY -0.23548 -0.15245 0.26663 -0.04149 0.96262 24 3PZ 0.02836 0.07133 -0.11522 0.05509 0.14419 25 4XX -0.44628 -0.51250 0.26751 0.37697 -0.26837 26 4YY 0.19199 0.60906 -0.21847 0.30335 -0.30860 27 4ZZ 0.14673 0.00876 -0.17836 0.38125 -0.10343 28 4XY -0.13214 0.48841 0.86600 0.13457 0.05585 29 4XZ 0.03154 0.08115 -0.08341 -0.00039 0.01210 30 4YZ -0.00340 -0.04044 -0.05771 -0.02414 -0.00078 31 3 C 1S 0.01503 -0.00773 0.03098 0.08057 0.04612 32 2S -0.22714 0.00246 -0.22747 -0.53796 -0.39590 33 2PX -0.36369 0.28206 -0.28557 0.03229 0.09519 34 2PY 0.08211 -0.42226 0.23243 -0.02009 0.09210 35 2PZ 0.02556 -0.03464 0.03669 -0.01796 -0.01303 36 3S -0.66599 0.18968 -0.89116 -0.77029 2.88274 37 3PX -0.37497 0.50446 -0.87322 -0.35780 2.01911 38 3PY 0.23550 -0.15280 0.26682 0.04162 0.96212 39 3PZ 0.02836 -0.07136 0.11523 0.05512 -0.14425 40 4XX -0.44584 0.51307 -0.26702 0.37680 0.26871 41 4YY 0.19145 -0.60946 0.21797 0.30326 0.30887 42 4ZZ 0.14679 -0.00890 0.17830 0.38114 0.10371 43 4XY 0.13278 0.48783 0.86615 -0.13454 0.05587 44 4XZ 0.03150 -0.08124 0.08341 -0.00040 -0.01214 45 4YZ 0.00337 -0.04035 -0.05773 0.02415 -0.00080 46 4 H 1S -0.03058 0.00004 0.00000 0.19838 0.00003 47 2S -0.15178 0.00004 0.00002 -0.05283 -0.00001 48 5 H 1S 0.05093 0.21572 0.29969 0.04075 -0.00036 49 2S -0.01763 -0.18769 -0.05986 -0.00283 -0.64082 50 6 H 1S 0.05075 -0.21573 -0.29971 0.04075 0.00033 51 2S -0.01747 0.18766 0.05984 -0.00283 0.64094 52 7 H 1S 0.03980 -0.00002 -0.00002 0.23602 0.00002 53 2S -0.19831 0.00003 0.00004 0.06624 -0.00002 54 8 O 1S 0.00323 -0.02240 -0.01053 -0.36713 0.42082 55 2S 0.06945 0.04802 -0.14337 -0.25903 0.52912 56 2PX 0.04137 -0.02578 -0.04049 0.06485 -0.04942 57 2PY 0.03131 0.02258 0.02666 -0.13829 0.19154 58 2PZ -0.00448 -0.00031 0.01317 -0.01871 0.03215 59 3S -0.21375 0.03797 0.66893 4.17102 -5.43093 60 3PX -1.21277 0.68949 -1.18368 0.02098 0.71361 61 3PY -0.39112 0.06599 -0.21039 0.83424 -0.92894 62 3PZ -0.00461 0.03312 -0.02186 0.08831 -0.18404 63 4XX 0.24512 -0.05892 0.61187 -1.24011 1.20266 64 4YY -0.21641 -0.00321 -0.48635 -1.09505 1.30130 65 4ZZ 0.01974 -0.10167 -0.08143 -1.26997 1.54871 66 4XY -0.86056 0.69724 -0.39110 0.12699 0.13589 67 4XZ -0.20029 0.01726 -0.14477 -0.00328 0.00486 68 4YZ -0.02842 0.00250 -0.07459 0.04516 -0.04284 69 9 O 1S 0.00324 0.02241 0.01053 -0.36706 -0.42087 70 2S 0.06936 -0.04814 0.14331 -0.25898 -0.52919 71 2PX 0.04138 0.02578 0.04050 0.06489 0.04951 72 2PY -0.03131 0.02261 0.02668 0.13825 0.19155 73 2PZ -0.00448 0.00031 -0.01318 -0.01870 -0.03213 74 3S -0.21357 -0.03776 -0.66887 4.17020 5.43157 75 3PX -1.21286 -0.68853 1.18378 0.02082 -0.71388 76 3PY 0.39136 0.06577 -0.21081 -0.83413 -0.92894 77 3PZ -0.00462 -0.03312 0.02192 0.08826 0.18397 78 4XX 0.24554 0.05898 -0.61209 -1.23998 -1.20279 79 4YY -0.21672 0.00322 0.48658 -1.09473 -1.30146 80 4ZZ 0.01976 0.10168 0.08141 -1.26970 -1.54890 81 4XY 0.86079 0.69662 -0.39088 -0.12696 0.13581 82 4XZ -0.20019 -0.01713 0.14471 -0.00329 -0.00484 83 4YZ 0.02844 0.00250 -0.07464 -0.04514 -0.04282 81 82 83 V V V Eigenvalues -- 4.14600 4.29393 4.33728 1 1 C 1S 0.07114 -0.46887 0.00004 2 2S -0.17040 2.70203 -0.00022 3 2PX 0.06474 0.18378 0.00000 4 2PY -0.00002 -0.00001 0.01413 5 2PZ 0.01265 0.03329 0.00000 6 3S -1.48241 2.30847 -0.00037 7 3PX 0.52458 -0.00003 0.00009 8 3PY -0.00014 0.00008 0.22896 9 3PZ -0.01548 0.06650 0.00002 10 4XX 0.12123 -1.89157 0.00016 11 4YY 0.27261 -2.03357 0.00017 12 4ZZ 0.24228 -1.77145 0.00015 13 4XY 0.00002 -0.00004 0.01482 14 4XZ -0.01446 -0.03121 0.00000 15 4YZ 0.00000 0.00000 0.00552 16 2 C 1S -0.31723 -0.04721 -0.33210 17 2S 2.06903 0.45062 1.96098 18 2PX -0.13557 -0.02798 -0.15456 19 2PY -0.13851 -0.04828 0.29139 20 2PZ 0.00259 0.00320 0.01756 21 3S 0.41065 0.22383 1.80486 22 3PX -0.14018 -0.10721 -0.08842 23 3PY -0.05811 0.20414 -0.38901 24 3PZ 0.03321 -0.01247 0.00845 25 4XX -1.34221 -0.29561 -1.44380 26 4YY -1.18792 -0.22557 -1.67825 27 4ZZ -1.18052 -0.19349 -1.19451 28 4XY 0.00526 -0.00648 -0.07185 29 4XZ 0.02114 -0.00314 0.03002 30 4YZ -0.01002 0.00644 0.00993 31 3 C 1S -0.31725 -0.04716 0.33209 32 2S 2.06906 0.45031 -1.96097 33 2PX -0.13551 -0.02795 0.15464 34 2PY 0.13855 0.04834 0.29135 35 2PZ 0.00259 0.00320 -0.01760 36 3S 0.41161 0.22329 -1.80494 37 3PX -0.13956 -0.10741 0.08825 38 3PY 0.05851 -0.20427 -0.38898 39 3PZ 0.03316 -0.01250 -0.00839 40 4XX -1.34223 -0.29539 1.44374 41 4YY -1.18795 -0.22529 1.67826 42 4ZZ -1.18059 -0.19328 1.19449 43 4XY -0.00520 0.00649 -0.07174 44 4XZ 0.02113 -0.00315 -0.03002 45 4YZ 0.00999 -0.00645 0.00992 46 4 H 1S 0.08875 0.08962 0.00000 47 2S 0.12235 -0.55712 0.00005 48 5 H 1S 0.20179 -0.00023 0.14230 49 2S -0.25729 -0.16100 -0.31132 50 6 H 1S 0.20181 -0.00025 -0.14229 51 2S -0.25709 -0.16100 0.31133 52 7 H 1S 0.04426 0.11001 0.00000 53 2S 0.05785 -0.50551 0.00006 54 8 O 1S -0.13346 0.08029 -0.05855 55 2S -0.21218 -0.05064 0.05032 56 2PX -0.04718 0.02177 0.05286 57 2PY -0.03995 0.07436 -0.05504 58 2PZ -0.01446 0.01531 -0.01404 59 3S 1.81074 -0.90306 0.59506 60 3PX -0.17624 0.04243 0.28515 61 3PY 0.43661 0.11259 0.01746 62 3PZ 0.11121 0.00723 0.00671 63 4XX -0.22170 0.37326 -0.46181 64 4YY -0.41734 0.50524 -0.22250 65 4ZZ -0.50757 0.18935 -0.12066 66 4XY -0.09026 0.17537 0.14764 67 4XZ -0.03622 0.02681 0.04934 68 4YZ 0.04452 0.06158 -0.00910 69 9 O 1S -0.13356 0.08033 0.05850 70 2S -0.21231 -0.05061 -0.05037 71 2PX -0.04716 0.02171 -0.05288 72 2PY 0.03999 -0.07438 -0.05500 73 2PZ -0.01447 0.01531 0.01403 74 3S 1.81200 -0.90360 -0.59440 75 3PX -0.17656 0.04238 -0.28518 76 3PY -0.43679 -0.11249 0.01745 77 3PZ 0.11122 0.00719 -0.00671 78 4XX -0.22192 0.37331 0.46174 79 4YY -0.41767 0.50546 0.22224 80 4ZZ -0.50790 0.18948 0.12049 81 4XY 0.09023 -0.17530 0.14759 82 4XZ -0.03622 0.02677 -0.04934 83 4YZ -0.04451 -0.06157 -0.00908 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.04976 2 2S -0.06519 0.34357 3 2PX -0.02073 0.03589 0.38763 4 2PY 0.00000 -0.00001 -0.00001 0.29291 5 2PZ -0.00527 0.00665 -0.02344 0.00000 0.46473 6 3S -0.14971 0.25932 0.06773 0.00000 0.03035 7 3PX -0.01429 0.03013 0.13922 -0.00001 -0.01596 8 3PY 0.00000 0.00000 -0.00001 0.07117 0.00000 9 3PZ -0.00788 0.01365 -0.01009 0.00000 0.15648 10 4XX -0.01734 -0.00057 -0.00112 -0.00001 -0.01086 11 4YY -0.01310 -0.01013 -0.02193 0.00001 -0.00529 12 4ZZ -0.01816 0.00042 0.02007 0.00000 0.01542 13 4XY 0.00000 0.00000 -0.00001 -0.02831 0.00000 14 4XZ 0.00066 -0.00160 -0.01336 0.00000 0.02173 15 4YZ 0.00000 0.00000 0.00000 -0.00682 0.00000 16 2 C 1S -0.00337 0.00827 -0.01491 0.00232 -0.00053 17 2S 0.00706 -0.02042 0.03601 -0.00502 -0.00137 18 2PX 0.00851 -0.02090 0.03443 -0.04663 -0.00041 19 2PY -0.00828 0.02894 -0.01976 -0.01976 -0.00618 20 2PZ 0.00267 -0.01045 -0.00409 0.01280 -0.02153 21 3S 0.00826 -0.01780 0.06519 0.01852 0.00232 22 3PX 0.00494 -0.00564 0.02250 -0.03777 0.00037 23 3PY -0.00516 0.00983 0.00655 -0.03198 -0.00288 24 3PZ 0.00267 -0.00904 0.00059 0.00750 -0.01455 25 4XX -0.00114 0.00352 -0.01016 0.00339 -0.00146 26 4YY 0.00098 -0.00231 0.00419 -0.00330 0.00028 27 4ZZ -0.00053 0.00080 -0.00030 0.00116 0.00041 28 4XY 0.00231 -0.00534 0.00822 -0.01137 0.00168 29 4XZ -0.00038 0.00096 -0.00070 0.00172 0.00014 30 4YZ -0.00039 0.00111 -0.00072 0.00181 -0.00069 31 3 C 1S -0.00337 0.00827 -0.01491 -0.00232 -0.00053 32 2S 0.00706 -0.02043 0.03601 0.00501 -0.00137 33 2PX 0.00851 -0.02091 0.03445 0.04662 -0.00040 34 2PY 0.00828 -0.02893 0.01974 -0.01979 0.00618 35 2PZ 0.00267 -0.01045 -0.00409 -0.01280 -0.02153 36 3S 0.00826 -0.01780 0.06519 -0.01855 0.00232 37 3PX 0.00494 -0.00564 0.02251 0.03775 0.00037 38 3PY 0.00516 -0.00982 -0.00656 -0.03199 0.00288 39 3PZ 0.00267 -0.00904 0.00058 -0.00750 -0.01455 40 4XX -0.00114 0.00352 -0.01017 -0.00339 -0.00146 41 4YY 0.00098 -0.00232 0.00420 0.00331 0.00028 42 4ZZ -0.00053 0.00080 -0.00030 -0.00116 0.00041 43 4XY -0.00230 0.00534 -0.00822 -0.01137 -0.00168 44 4XZ -0.00038 0.00096 -0.00070 -0.00172 0.00014 45 4YZ 0.00039 -0.00111 0.00072 0.00181 0.00069 46 4 H 1S -0.05907 0.12028 0.08064 -0.00002 0.26386 47 2S -0.00935 0.02759 0.05220 -0.00001 0.22870 48 5 H 1S -0.00780 0.02118 -0.02848 0.02893 -0.00599 49 2S -0.00835 0.02530 -0.04798 0.03138 -0.00559 50 6 H 1S -0.00780 0.02118 -0.02848 -0.02892 -0.00599 51 2S -0.00835 0.02530 -0.04798 -0.03136 -0.00559 52 7 H 1S -0.06061 0.12695 0.19508 -0.00002 -0.20109 53 2S -0.01353 0.03917 0.14228 -0.00002 -0.17483 54 8 O 1S 0.00339 -0.00165 0.02088 0.02715 0.00443 55 2S -0.00618 0.00204 -0.05019 -0.06505 -0.01112 56 2PX -0.03516 0.07156 -0.10569 -0.18320 -0.02622 57 2PY -0.05884 0.12963 -0.19596 -0.21894 -0.04723 58 2PZ -0.00885 0.02137 -0.02181 -0.04210 -0.00361 59 3S 0.02074 -0.05295 -0.03953 -0.03467 -0.00766 60 3PX -0.01063 0.02325 -0.05281 -0.08130 -0.01300 61 3PY -0.03469 0.07475 -0.11430 -0.13331 -0.03035 62 3PZ -0.00418 0.01142 -0.01050 -0.02488 -0.02608 63 4XX -0.00057 0.00016 0.01095 0.00161 -0.00116 64 4YY -0.00719 0.01320 -0.01543 -0.01065 -0.00399 65 4ZZ 0.00126 -0.00195 0.00294 0.00194 0.00350 66 4XY -0.00457 0.00865 -0.00111 -0.00538 -0.00178 67 4XZ -0.00079 0.00159 -0.00120 -0.00116 0.00700 68 4YZ -0.00173 0.00314 -0.00359 -0.00382 0.00656 69 9 O 1S 0.00338 -0.00165 0.02087 -0.02716 0.00443 70 2S -0.00617 0.00203 -0.05017 0.06506 -0.01111 71 2PX -0.03514 0.07151 -0.10558 0.18316 -0.02619 72 2PY 0.05884 -0.12964 0.19592 -0.21907 0.04722 73 2PZ -0.00885 0.02136 -0.02179 0.04210 -0.00361 74 3S 0.02074 -0.05295 -0.03952 0.03468 -0.00765 75 3PX -0.01062 0.02323 -0.05276 0.08127 -0.01298 76 3PY 0.03469 -0.07475 0.11427 -0.13338 0.03034 77 3PZ -0.00418 0.01142 -0.01049 0.02488 -0.02608 78 4XX -0.00057 0.00016 0.01095 -0.00161 -0.00116 79 4YY -0.00719 0.01320 -0.01543 0.01066 -0.00399 80 4ZZ 0.00126 -0.00195 0.00294 -0.00194 0.00350 81 4XY 0.00457 -0.00865 0.00110 -0.00537 0.00177 82 4XZ -0.00079 0.00159 -0.00120 0.00116 0.00700 83 4YZ 0.00173 -0.00314 0.00359 -0.00382 -0.00657 6 7 8 9 10 6 3S 0.22948 7 3PX 0.02830 0.05582 8 3PY 0.00000 -0.00001 0.02629 9 3PZ 0.01595 -0.00263 0.00000 0.06716 10 4XX -0.00029 0.00011 0.00000 -0.00278 0.00180 11 4YY -0.01282 -0.00711 0.00000 -0.00032 -0.00087 12 4ZZ 0.00588 0.00609 0.00000 0.00261 -0.00020 13 4XY 0.00000 0.00000 -0.00472 0.00000 0.00000 14 4XZ -0.00138 -0.00531 0.00000 0.00316 -0.00072 15 4YZ 0.00000 0.00000 -0.00062 0.00000 0.00000 16 2 C 1S 0.01107 -0.01058 0.00195 -0.00071 -0.00191 17 2S -0.01448 0.01770 -0.00543 0.00254 0.00471 18 2PX -0.03516 0.02063 -0.04308 0.00454 0.01330 19 2PY 0.03993 -0.01546 -0.00133 -0.00912 0.00172 20 2PZ -0.00633 -0.02571 0.01079 -0.03202 0.00086 21 3S -0.00464 0.02366 0.00614 0.00111 0.00097 22 3PX -0.00330 0.00727 -0.01076 -0.00141 0.00389 23 3PY 0.01295 0.00065 -0.00424 -0.00170 0.00044 24 3PZ -0.00622 -0.01562 0.00585 -0.02680 0.00080 25 4XX 0.00045 -0.00290 -0.00151 0.00013 0.00076 26 4YY -0.00129 0.00147 0.00114 0.00030 -0.00028 27 4ZZ 0.00126 -0.00065 0.00072 -0.00053 -0.00050 28 4XY -0.00577 0.00362 -0.00530 0.00102 -0.00010 29 4XZ 0.00073 -0.00004 0.00137 0.00325 0.00002 30 4YZ 0.00082 0.00089 0.00108 0.00206 -0.00001 31 3 C 1S 0.01107 -0.01058 -0.00195 -0.00071 -0.00191 32 2S -0.01448 0.01770 0.00542 0.00254 0.00471 33 2PX -0.03517 0.02065 0.04307 0.00455 0.01330 34 2PY -0.03992 0.01545 -0.00136 0.00912 -0.00172 35 2PZ -0.00633 -0.02572 -0.01078 -0.03202 0.00086 36 3S -0.00464 0.02367 -0.00615 0.00112 0.00097 37 3PX -0.00330 0.00728 0.01075 -0.00140 0.00388 38 3PY -0.01295 -0.00065 -0.00425 0.00171 -0.00044 39 3PZ -0.00623 -0.01562 -0.00585 -0.02680 0.00080 40 4XX 0.00045 -0.00290 0.00151 0.00013 0.00076 41 4YY -0.00130 0.00147 -0.00113 0.00030 -0.00028 42 4ZZ 0.00126 -0.00065 -0.00072 -0.00053 -0.00050 43 4XY 0.00577 -0.00362 -0.00530 -0.00102 0.00010 44 4XZ 0.00073 -0.00004 -0.00137 0.00325 0.00002 45 4YZ -0.00082 -0.00089 0.00108 -0.00206 0.00001 46 4 H 1S 0.11765 0.02796 0.00000 0.07741 -0.00623 47 2S 0.04037 0.01116 0.00000 0.04422 -0.00668 48 5 H 1S 0.03144 -0.01565 0.02265 -0.00640 -0.00208 49 2S 0.03151 -0.02283 0.02310 -0.00707 -0.00116 50 6 H 1S 0.03144 -0.01565 -0.02265 -0.00640 -0.00208 51 2S 0.03151 -0.02283 -0.02309 -0.00706 -0.00116 52 7 H 1S 0.10590 0.07976 -0.00001 -0.05502 0.00643 53 2S 0.03159 0.05810 -0.00001 -0.03765 0.00673 54 8 O 1S 0.02922 -0.00318 0.00227 0.00070 0.00126 55 2S -0.07482 0.00751 -0.00182 -0.00092 -0.00206 56 2PX 0.03971 -0.03700 -0.07653 -0.00556 -0.01448 57 2PY 0.09519 -0.06674 -0.01755 -0.01565 0.01157 58 2PZ 0.00883 0.00041 -0.02460 0.07506 0.00465 59 3S -0.13196 0.01430 0.00675 0.00020 -0.00786 60 3PX 0.00655 -0.01762 -0.03769 -0.00104 -0.00804 61 3PY 0.05543 -0.03857 -0.00738 -0.01003 0.00726 62 3PZ 0.00205 0.00474 -0.01586 0.04847 0.00345 63 4XX 0.00092 0.00418 0.00047 -0.00031 0.00023 64 4YY 0.00969 -0.00508 -0.00103 -0.00120 0.00088 65 4ZZ 0.00054 0.00009 -0.00060 0.00148 -0.00020 66 4XY 0.00620 -0.00024 -0.00316 -0.00047 -0.00086 67 4XZ 0.00145 0.00000 -0.00027 0.00182 -0.00043 68 4YZ 0.00209 -0.00117 -0.00111 0.00503 0.00014 69 9 O 1S 0.02922 -0.00318 -0.00227 0.00070 0.00126 70 2S -0.07482 0.00751 0.00182 -0.00092 -0.00207 71 2PX 0.03968 -0.03697 0.07653 -0.00555 -0.01448 72 2PY -0.09520 0.06675 -0.01760 0.01565 -0.01155 73 2PZ 0.00884 0.00043 0.02460 0.07505 0.00465 74 3S -0.13197 0.01430 -0.00676 0.00021 -0.00786 75 3PX 0.00653 -0.01760 0.03770 -0.00104 -0.00805 76 3PY -0.05543 0.03858 -0.00741 0.01003 -0.00724 77 3PZ 0.00206 0.00475 0.01586 0.04846 0.00345 78 4XX 0.00092 0.00418 -0.00048 -0.00031 0.00023 79 4YY 0.00970 -0.00508 0.00104 -0.00120 0.00088 80 4ZZ 0.00054 0.00009 0.00060 0.00148 -0.00020 81 4XY -0.00620 0.00024 -0.00316 0.00047 0.00086 82 4XZ 0.00145 0.00000 0.00027 0.00182 -0.00043 83 4YZ -0.00209 0.00117 -0.00111 -0.00503 -0.00014 11 12 13 14 15 11 4YY 0.00351 12 4ZZ -0.00187 0.00232 13 4XY 0.00000 0.00000 0.00343 14 4XZ 0.00006 0.00078 0.00000 0.00286 15 4YZ 0.00000 0.00000 0.00058 0.00000 0.00164 16 2 C 1S 0.00221 -0.00072 0.00092 0.00089 -0.00029 17 2S -0.00468 0.00132 -0.00207 -0.00221 0.00064 18 2PX -0.01095 0.00236 -0.00435 -0.00186 0.00249 19 2PY -0.00483 0.00217 0.00156 0.00051 0.00113 20 2PZ -0.00080 0.00201 -0.00084 -0.00057 0.00624 21 3S -0.00409 0.00320 -0.00144 -0.00268 0.00056 22 3PX -0.00505 0.00212 0.00332 -0.00049 0.00232 23 3PY -0.00164 0.00089 0.00319 -0.00067 0.00084 24 3PZ -0.00169 0.00251 -0.00096 0.00146 0.00478 25 4XX 0.00001 -0.00056 -0.00106 0.00011 -0.00004 26 4YY 0.00012 0.00011 0.00085 -0.00021 0.00013 27 4ZZ 0.00025 0.00009 0.00015 0.00022 -0.00021 28 4XY 0.00008 0.00028 0.00030 -0.00028 0.00045 29 4XZ 0.00048 -0.00060 -0.00009 -0.00102 0.00073 30 4YZ 0.00026 -0.00040 -0.00013 -0.00041 0.00048 31 3 C 1S 0.00221 -0.00072 -0.00091 0.00089 0.00029 32 2S -0.00468 0.00132 0.00206 -0.00221 -0.00064 33 2PX -0.01095 0.00236 0.00434 -0.00186 -0.00249 34 2PY 0.00483 -0.00217 0.00156 -0.00051 0.00113 35 2PZ -0.00080 0.00201 0.00084 -0.00057 -0.00624 36 3S -0.00409 0.00320 0.00144 -0.00268 -0.00056 37 3PX -0.00505 0.00212 -0.00332 -0.00050 -0.00232 38 3PY 0.00164 -0.00089 0.00319 0.00067 0.00084 39 3PZ -0.00169 0.00251 0.00096 0.00146 -0.00478 40 4XX 0.00001 -0.00056 0.00106 0.00011 0.00004 41 4YY 0.00012 0.00011 -0.00085 -0.00021 -0.00013 42 4ZZ 0.00025 0.00009 -0.00015 0.00022 0.00021 43 4XY -0.00008 -0.00028 0.00030 0.00028 0.00045 44 4XZ 0.00048 -0.00060 0.00009 -0.00102 -0.00073 45 4YZ -0.00026 0.00040 -0.00013 0.00041 0.00048 46 4 H 1S -0.01330 0.01625 0.00000 0.01370 0.00000 47 2S -0.01053 0.01652 0.00000 0.01872 0.00000 48 5 H 1S 0.00061 -0.00040 0.00064 0.00080 -0.00096 49 2S 0.00054 -0.00103 0.00088 0.00197 -0.00104 50 6 H 1S 0.00061 -0.00040 -0.00064 0.00080 0.00096 51 2S 0.00054 -0.00103 -0.00088 0.00197 0.00104 52 7 H 1S -0.01159 0.00171 0.00000 -0.01878 0.00000 53 2S -0.00587 -0.00203 0.00000 -0.01931 0.00000 54 8 O 1S -0.00618 0.00330 -0.00569 -0.00110 -0.00185 55 2S 0.01480 -0.00726 0.01358 0.00253 0.00432 56 2PX 0.02033 -0.01003 0.00840 0.00189 0.00577 57 2PY -0.00413 -0.00878 0.02799 0.00550 0.00784 58 2PZ 0.00879 -0.01429 0.00629 -0.02443 -0.02267 59 3S 0.02306 -0.00861 0.01106 0.00281 0.00530 60 3PX 0.01197 -0.00569 0.00267 0.00045 0.00292 61 3PY -0.00291 -0.00507 0.01768 0.00319 0.00526 62 3PZ 0.00701 -0.01123 0.00400 -0.01884 -0.01592 63 4XX -0.00076 0.00056 -0.00005 -0.00046 0.00001 64 4YY -0.00031 -0.00072 0.00127 0.00042 0.00042 65 4ZZ -0.00018 0.00027 -0.00045 -0.00020 -0.00046 66 4XY 0.00081 -0.00028 0.00003 -0.00007 0.00019 67 4XZ 0.00004 0.00028 -0.00001 0.00075 0.00046 68 4YZ 0.00027 -0.00043 0.00055 -0.00057 -0.00082 69 9 O 1S -0.00618 0.00330 0.00569 -0.00110 0.00185 70 2S 0.01481 -0.00725 -0.01357 0.00253 -0.00432 71 2PX 0.02034 -0.01003 -0.00838 0.00188 -0.00577 72 2PY 0.00411 0.00878 0.02800 -0.00549 0.00784 73 2PZ 0.00879 -0.01429 -0.00628 -0.02442 0.02267 74 3S 0.02307 -0.00862 -0.01105 0.00280 -0.00530 75 3PX 0.01197 -0.00569 -0.00266 0.00045 -0.00292 76 3PY 0.00289 0.00507 0.01769 -0.00318 0.00526 77 3PZ 0.00701 -0.01123 -0.00399 -0.01883 0.01592 78 4XX -0.00076 0.00056 0.00005 -0.00046 -0.00001 79 4YY -0.00031 -0.00072 -0.00127 0.00042 -0.00042 80 4ZZ -0.00018 0.00027 0.00045 -0.00020 0.00046 81 4XY -0.00081 0.00028 0.00003 0.00007 0.00019 82 4XZ 0.00004 0.00028 0.00001 0.00075 -0.00046 83 4YZ -0.00027 0.00043 0.00055 0.00057 -0.00082 16 17 18 19 20 16 2 C 1S 2.05165 17 2S -0.06550 0.33412 18 2PX 0.01796 -0.02991 0.34509 19 2PY 0.00897 -0.01672 -0.04493 0.43263 20 2PZ -0.00149 -0.00112 0.00766 0.00794 0.39378 21 3S -0.14346 0.24645 -0.07192 0.00074 0.01360 22 3PX 0.02261 -0.04538 0.08555 -0.01351 0.02338 23 3PY 0.00321 0.00028 -0.01656 0.10210 0.00282 24 3PZ -0.00271 0.00243 0.01763 0.00718 0.26150 25 4XX -0.01799 -0.00061 0.01474 0.02038 -0.00184 26 4YY -0.01931 0.00147 -0.01021 -0.00875 0.00067 27 4ZZ -0.01088 -0.01795 -0.00282 -0.00127 0.00019 28 4XY 0.00388 -0.00796 0.02027 -0.00409 -0.00237 29 4XZ 0.00040 -0.00094 -0.00205 -0.00211 0.00148 30 4YZ 0.00003 0.00015 -0.00267 -0.00019 -0.01471 31 3 C 1S 0.02194 -0.04474 0.00120 0.08894 -0.00124 32 2S -0.04474 0.08336 -0.00239 -0.18004 -0.00011 33 2PX 0.00118 -0.00233 0.04666 0.01463 0.02222 34 2PY -0.08894 0.18004 -0.01474 -0.31199 -0.00210 35 2PZ -0.00123 -0.00014 0.02223 0.00211 0.33230 36 3S -0.00708 0.02925 0.01259 -0.14211 0.00785 37 3PX -0.00624 0.01274 0.03365 0.02607 0.01561 38 3PY -0.00862 0.02508 -0.00186 -0.07241 -0.00057 39 3PZ -0.00034 -0.00172 0.01421 0.00157 0.21633 40 4XX 0.00468 -0.01083 -0.00112 0.01629 -0.00083 41 4YY -0.00538 0.01022 0.00200 -0.00658 -0.00098 42 4ZZ 0.00214 -0.00454 -0.00053 0.00688 0.00125 43 4XY 0.00074 -0.00196 0.00982 -0.00454 0.00152 44 4XZ -0.00033 0.00105 -0.00028 -0.00151 -0.00580 45 4YZ -0.00012 -0.00012 0.00092 0.00063 0.01971 46 4 H 1S -0.00125 0.00002 0.00603 0.00572 0.00324 47 2S -0.00063 -0.00203 0.00792 0.00189 0.04948 48 5 H 1S -0.06803 0.13462 -0.18505 0.18498 0.00943 49 2S -0.01826 0.04264 -0.14258 0.15533 0.01132 50 6 H 1S 0.01716 -0.03813 0.00481 0.04710 -0.00033 51 2S 0.01905 -0.04045 0.02247 0.07996 0.00102 52 7 H 1S -0.00636 0.01667 0.02714 0.00755 -0.00318 53 2S -0.00731 0.02013 0.03732 -0.00284 -0.00715 54 8 O 1S -0.00192 0.00452 0.00972 -0.00265 -0.00195 55 2S 0.00765 -0.01533 -0.02112 0.01993 0.00657 56 2PX -0.00786 0.01801 -0.01624 -0.05795 -0.00182 57 2PY 0.02368 -0.05759 -0.02617 0.05326 0.01258 58 2PZ 0.00161 0.00349 -0.01355 -0.00169 -0.15705 59 3S -0.00187 -0.00230 -0.06460 -0.02653 -0.00049 60 3PX -0.00538 0.01090 -0.00575 -0.03674 -0.00409 61 3PY 0.01492 -0.03903 -0.02369 0.03409 0.00404 62 3PZ 0.00024 0.00394 -0.01572 -0.00405 -0.14575 63 4XX 0.00061 -0.00030 0.00242 0.00185 -0.00056 64 4YY 0.00130 -0.00245 0.00073 0.00245 0.00063 65 4ZZ 0.00097 -0.00114 0.00081 0.00427 0.00070 66 4XY 0.00136 -0.00306 -0.00176 0.00722 0.00023 67 4XZ 0.00007 -0.00027 -0.00097 0.00003 -0.00713 68 4YZ 0.00004 -0.00019 -0.00069 -0.00038 -0.00180 69 9 O 1S 0.00611 -0.00660 -0.03518 -0.00966 0.00568 70 2S -0.00891 0.00820 0.08214 0.03317 -0.01017 71 2PX 0.06665 -0.14007 -0.30559 -0.13747 0.02705 72 2PY 0.02578 -0.05561 -0.11870 -0.04152 0.02525 73 2PZ -0.00774 0.02001 0.03993 0.01398 0.05514 74 3S 0.00030 -0.01721 0.06247 -0.03324 -0.03259 75 3PX 0.03486 -0.07038 -0.16404 -0.07366 0.00875 76 3PY 0.02166 -0.04315 -0.08249 -0.03042 0.02608 77 3PZ -0.00575 0.01414 0.02513 0.00614 0.00173 78 4XX -0.00580 0.00979 0.00091 0.00909 -0.00113 79 4YY -0.00042 0.00094 0.00639 0.00054 -0.00147 80 4ZZ 0.00321 -0.00453 -0.00369 0.00310 0.00459 81 4XY -0.00591 0.01116 0.01652 -0.00407 -0.00176 82 4XZ 0.00152 -0.00275 -0.00404 -0.00161 -0.01062 83 4YZ 0.00098 -0.00165 -0.00329 -0.00021 -0.00628 21 22 23 24 25 21 3S 0.22595 22 3PX -0.04318 0.03686 23 3PY -0.00826 -0.00130 0.03361 24 3PZ 0.00936 0.01856 0.00179 0.17721 25 4XX -0.00289 0.00098 0.00353 -0.00062 0.00269 26 4YY 0.00264 -0.00089 -0.00053 -0.00012 -0.00118 27 4ZZ -0.01109 0.00137 -0.00080 -0.00011 -0.00025 28 4XY -0.01091 0.00545 0.00062 -0.00088 0.00054 29 4XZ -0.00011 -0.00009 -0.00026 -0.00028 -0.00013 30 4YZ 0.00013 -0.00117 -0.00009 -0.01008 0.00003 31 3 C 1S -0.00708 -0.00624 0.00862 -0.00035 0.00468 32 2S 0.02926 0.01273 -0.02508 -0.00171 -0.01083 33 2PX 0.01264 0.03364 0.00183 0.01420 -0.00113 34 2PY 0.14211 -0.02610 -0.07241 -0.00157 -0.01629 35 2PZ 0.00785 0.01565 0.00054 0.21632 -0.00083 36 3S -0.02411 0.01495 -0.00793 0.00446 -0.00910 37 3PX 0.01495 0.00575 0.00131 0.01183 0.00268 38 3PY 0.00792 -0.00131 -0.00936 -0.00009 -0.00440 39 3PZ 0.00446 0.01186 0.00006 0.14317 -0.00098 40 4XX -0.00910 0.00268 0.00440 -0.00098 0.00072 41 4YY 0.00795 -0.00219 -0.00223 -0.00053 0.00002 42 4ZZ -0.00198 -0.00079 0.00104 0.00114 0.00035 43 4XY -0.00791 0.00269 0.00052 0.00155 0.00046 44 4XZ 0.00048 -0.00141 -0.00015 -0.00557 0.00009 45 4YZ 0.00092 0.00156 -0.00003 0.01373 -0.00011 46 4 H 1S 0.00867 0.00751 0.00279 0.00842 -0.00199 47 2S 0.00711 0.01017 -0.00073 0.04659 -0.00285 48 5 H 1S 0.12985 -0.06122 0.04498 0.00256 0.00216 49 2S 0.05338 -0.03818 0.03599 0.00431 0.00209 50 6 H 1S -0.05922 0.00667 0.01967 0.00040 0.00403 51 2S -0.05453 0.00654 0.02209 0.00281 0.00711 52 7 H 1S 0.02429 0.01268 0.00911 -0.00479 -0.00149 53 2S 0.02235 0.01229 0.00533 -0.01184 -0.00075 54 8 O 1S -0.02146 -0.00022 0.00891 -0.00118 0.00009 55 2S 0.04446 0.00530 -0.01700 0.00380 0.00020 56 2PX 0.01076 -0.03205 -0.01527 -0.00243 0.00109 57 2PY -0.12568 0.04150 0.05992 0.00854 -0.00113 58 2PZ -0.00716 -0.02501 0.00761 -0.14791 0.00221 59 3S 0.08004 -0.01531 -0.03730 -0.00148 -0.00362 60 3PX 0.00818 -0.01905 -0.01135 -0.00374 0.00084 61 3PY -0.08179 0.02617 0.03976 0.00284 -0.00147 62 3PZ -0.00373 -0.02145 0.00454 -0.12789 0.00143 63 4XX 0.00001 0.00171 0.00089 -0.00029 -0.00009 64 4YY -0.00736 0.00217 0.00281 0.00057 0.00029 65 4ZZ -0.00096 -0.00066 0.00103 0.00004 0.00025 66 4XY -0.00089 -0.00197 0.00101 0.00006 0.00057 67 4XZ -0.00022 -0.00058 -0.00016 -0.00400 0.00001 68 4YZ -0.00100 -0.00040 0.00058 -0.00299 0.00002 69 9 O 1S 0.02916 0.00815 -0.01335 0.00120 -0.00605 70 2S -0.07844 -0.02319 0.02892 -0.00026 0.01466 71 2PX -0.07316 -0.07348 -0.03691 0.00128 -0.01743 72 2PY -0.05299 0.01571 0.04862 0.01042 -0.02262 73 2PZ 0.01415 0.01107 0.00651 0.01372 0.00631 74 3S -0.10735 -0.03074 0.02226 -0.01646 0.00965 75 3PX -0.03671 -0.03905 -0.01740 -0.00382 -0.00985 76 3PY -0.04143 0.01002 0.03082 0.01287 -0.01477 77 3PZ 0.00908 0.00546 0.00432 -0.01542 0.00424 78 4XX 0.00788 -0.00062 0.00289 -0.00053 0.00032 79 4YY 0.00071 -0.00021 -0.00304 -0.00069 0.00123 80 4ZZ -0.00101 0.00112 0.00077 0.00258 -0.00041 81 4XY 0.00683 0.00325 -0.00156 -0.00030 0.00054 82 4XZ -0.00198 -0.00140 -0.00057 -0.00682 -0.00023 83 4YZ -0.00111 -0.00045 0.00030 -0.00329 -0.00046 26 27 28 29 30 26 4YY 0.00112 27 4ZZ 0.00020 0.00120 28 4XY -0.00033 0.00011 0.00271 29 4XZ 0.00024 -0.00008 0.00000 0.00124 30 4YZ 0.00011 -0.00010 -0.00005 0.00070 0.00115 31 3 C 1S -0.00538 0.00214 -0.00074 -0.00033 0.00012 32 2S 0.01022 -0.00454 0.00197 0.00105 0.00012 33 2PX 0.00201 -0.00054 -0.00982 -0.00028 -0.00092 34 2PY 0.00658 -0.00688 -0.00453 0.00151 0.00063 35 2PZ -0.00098 0.00125 -0.00152 -0.00580 -0.01971 36 3S 0.00795 -0.00198 0.00792 0.00048 -0.00092 37 3PX -0.00219 -0.00079 -0.00269 -0.00141 -0.00155 38 3PY 0.00223 -0.00104 0.00052 0.00015 -0.00003 39 3PZ -0.00053 0.00114 -0.00155 -0.00557 -0.01373 40 4XX 0.00002 0.00035 -0.00046 0.00009 0.00011 41 4YY -0.00014 -0.00047 0.00027 -0.00002 -0.00002 42 4ZZ -0.00047 0.00029 0.00009 -0.00006 -0.00002 43 4XY -0.00027 -0.00009 0.00120 -0.00008 -0.00014 44 4XZ -0.00002 -0.00006 0.00008 0.00036 0.00010 45 4YZ 0.00002 0.00002 -0.00014 -0.00010 -0.00073 46 4 H 1S -0.00019 0.00081 0.00030 -0.00329 -0.00239 47 2S -0.00022 0.00145 0.00082 -0.00769 -0.00605 48 5 H 1S 0.00164 -0.00582 -0.01626 -0.00041 0.00083 49 2S 0.00074 -0.00141 -0.01327 -0.00038 0.00054 50 6 H 1S -0.00022 0.00083 0.00768 -0.00041 -0.00039 51 2S -0.00317 0.00088 0.00587 -0.00112 -0.00067 52 7 H 1S 0.00079 -0.00099 0.00137 0.00210 0.00142 53 2S 0.00107 -0.00172 0.00263 0.00453 0.00237 54 8 O 1S -0.00127 -0.00027 0.00038 -0.00010 -0.00017 55 2S 0.00201 0.00062 -0.00055 0.00023 0.00024 56 2PX -0.00431 -0.00008 0.01026 0.00046 -0.00065 57 2PY 0.00626 0.00021 -0.00510 0.00074 0.00117 58 2PZ 0.00112 -0.00039 -0.00097 0.00579 0.00053 59 3S 0.00336 0.00107 -0.00069 0.00154 0.00168 60 3PX -0.00238 -0.00018 0.00607 0.00078 0.00009 61 3PY 0.00471 0.00027 -0.00320 0.00082 0.00127 62 3PZ 0.00100 -0.00038 -0.00066 0.00473 0.00239 63 4XX 0.00021 -0.00004 0.00040 0.00003 0.00004 64 4YY 0.00008 -0.00007 -0.00052 0.00002 0.00008 65 4ZZ -0.00026 0.00009 0.00019 -0.00007 -0.00022 66 4XY -0.00051 0.00018 0.00051 0.00000 -0.00004 67 4XZ -0.00007 0.00001 0.00015 -0.00001 0.00044 68 4YZ 0.00012 -0.00001 -0.00012 0.00022 -0.00020 69 9 O 1S 0.00208 0.00209 -0.00677 0.00132 0.00078 70 2S -0.00472 -0.00426 0.01542 -0.00292 -0.00185 71 2PX 0.00953 0.01156 -0.01842 0.00532 0.00270 72 2PY 0.01696 0.00383 0.01486 0.00381 0.00022 73 2PZ 0.00089 -0.00637 0.00470 0.03071 0.01770 74 3S -0.00175 -0.00242 0.02189 -0.00335 -0.00202 75 3PX 0.00572 0.00585 -0.00873 0.00302 0.00158 76 3PY 0.01111 0.00280 0.00860 0.00285 0.00010 77 3PZ 0.00088 -0.00453 0.00386 0.02205 0.01430 78 4XX -0.00002 -0.00056 0.00012 -0.00012 -0.00002 79 4YY -0.00092 -0.00011 -0.00114 -0.00021 0.00000 80 4ZZ 0.00022 0.00027 -0.00012 0.00044 0.00010 81 4XY -0.00038 -0.00073 0.00064 -0.00024 -0.00011 82 4XZ 0.00005 0.00026 -0.00016 -0.00040 0.00017 83 4YZ 0.00013 0.00031 -0.00009 -0.00117 -0.00047 31 32 33 34 35 31 3 C 1S 2.05165 32 2S -0.06550 0.33412 33 2PX 0.01795 -0.02991 0.34511 34 2PY -0.00898 0.01673 0.04496 0.43260 35 2PZ -0.00149 -0.00111 0.00766 -0.00794 0.39380 36 3S -0.14346 0.24645 -0.07192 -0.00073 0.01359 37 3PX 0.02261 -0.04537 0.08555 0.01351 0.02334 38 3PY -0.00321 -0.00027 0.01656 0.10208 -0.00286 39 3PZ -0.00272 0.00245 0.01763 -0.00719 0.26152 40 4XX -0.01799 -0.00061 0.01473 -0.02038 -0.00184 41 4YY -0.01931 0.00147 -0.01020 0.00875 0.00067 42 4ZZ -0.01088 -0.01795 -0.00282 0.00127 0.00018 43 4XY -0.00388 0.00796 -0.02028 -0.00408 0.00237 44 4XZ 0.00040 -0.00094 -0.00206 0.00211 0.00148 45 4YZ -0.00003 -0.00015 0.00267 -0.00019 0.01471 46 4 H 1S -0.00125 0.00002 0.00603 -0.00572 0.00324 47 2S -0.00063 -0.00202 0.00792 -0.00189 0.04948 48 5 H 1S 0.01716 -0.03813 0.00480 -0.04710 -0.00032 49 2S 0.01905 -0.04045 0.02244 -0.07997 0.00105 50 6 H 1S -0.06804 0.13463 -0.18510 -0.18493 0.00941 51 2S -0.01827 0.04265 -0.14262 -0.15529 0.01129 52 7 H 1S -0.00636 0.01667 0.02714 -0.00755 -0.00318 53 2S -0.00731 0.02013 0.03732 0.00283 -0.00715 54 8 O 1S 0.00611 -0.00660 -0.03517 0.00967 0.00568 55 2S -0.00891 0.00820 0.08213 -0.03319 -0.01017 56 2PX 0.06664 -0.14004 -0.30551 0.13755 0.02705 57 2PY -0.02580 0.05564 0.11877 -0.04160 -0.02527 58 2PZ -0.00774 0.02002 0.03994 -0.01400 0.05512 59 3S 0.00031 -0.01722 0.06249 0.03321 -0.03257 60 3PX 0.03485 -0.07036 -0.16399 0.07370 0.00874 61 3PY -0.02167 0.04316 0.08252 -0.03047 -0.02608 62 3PZ -0.00575 0.01414 0.02514 -0.00615 0.00171 63 4XX -0.00580 0.00978 0.00089 -0.00909 -0.00113 64 4YY -0.00042 0.00095 0.00639 -0.00054 -0.00148 65 4ZZ 0.00320 -0.00452 -0.00369 -0.00310 0.00459 66 4XY 0.00591 -0.01116 -0.01652 -0.00407 0.00176 67 4XZ 0.00153 -0.00275 -0.00404 0.00161 -0.01062 68 4YZ -0.00098 0.00165 0.00329 -0.00021 0.00628 69 9 O 1S -0.00192 0.00452 0.00972 0.00264 -0.00195 70 2S 0.00765 -0.01533 -0.02113 -0.01992 0.00657 71 2PX -0.00786 0.01802 -0.01622 0.05797 -0.00183 72 2PY -0.02368 0.05759 0.02620 0.05323 -0.01258 73 2PZ 0.00161 0.00347 -0.01355 0.00169 -0.15706 74 3S -0.00187 -0.00230 -0.06459 0.02656 -0.00051 75 3PX -0.00539 0.01091 -0.00573 0.03675 -0.00408 76 3PY -0.01491 0.03903 0.02371 0.03407 -0.00404 77 3PZ 0.00024 0.00393 -0.01571 0.00405 -0.14576 78 4XX 0.00061 -0.00030 0.00242 -0.00185 -0.00056 79 4YY 0.00130 -0.00245 0.00073 -0.00246 0.00063 80 4ZZ 0.00097 -0.00114 0.00081 -0.00427 0.00070 81 4XY -0.00136 0.00306 0.00176 0.00722 -0.00023 82 4XZ 0.00007 -0.00027 -0.00097 -0.00003 -0.00712 83 4YZ -0.00004 0.00019 0.00069 -0.00038 0.00180 36 37 38 39 40 36 3S 0.22595 37 3PX -0.04318 0.03685 38 3PY 0.00827 0.00129 0.03361 39 3PZ 0.00936 0.01853 -0.00182 0.17723 40 4XX -0.00289 0.00098 -0.00353 -0.00062 0.00269 41 4YY 0.00263 -0.00089 0.00053 -0.00012 -0.00118 42 4ZZ -0.01109 0.00137 0.00080 -0.00011 -0.00025 43 4XY 0.01091 -0.00545 0.00062 0.00088 -0.00054 44 4XZ -0.00011 -0.00009 0.00026 -0.00027 -0.00013 45 4YZ -0.00013 0.00117 -0.00009 0.01008 -0.00003 46 4 H 1S 0.00866 0.00750 -0.00280 0.00842 -0.00199 47 2S 0.00710 0.01015 0.00071 0.04660 -0.00285 48 5 H 1S -0.05922 0.00667 -0.01967 0.00041 0.00402 49 2S -0.05453 0.00653 -0.02210 0.00283 0.00711 50 6 H 1S 0.12985 -0.06123 -0.04496 0.00255 0.00217 51 2S 0.05339 -0.03819 -0.03598 0.00429 0.00210 52 7 H 1S 0.02430 0.01268 -0.00911 -0.00479 -0.00149 53 2S 0.02236 0.01230 -0.00532 -0.01184 -0.00075 54 8 O 1S 0.02916 0.00816 0.01334 0.00120 -0.00605 55 2S -0.07843 -0.02319 -0.02891 -0.00026 0.01465 56 2PX -0.07313 -0.07346 0.03695 0.00128 -0.01742 57 2PY 0.05300 -0.01567 0.04860 -0.01042 0.02263 58 2PZ 0.01418 0.01110 -0.00648 0.01370 0.00632 59 3S -0.10734 -0.03074 -0.02225 -0.01645 0.00964 60 3PX -0.03669 -0.03905 0.01743 -0.00383 -0.00984 61 3PY 0.04143 -0.00999 0.03081 -0.01286 0.01478 62 3PZ 0.00910 0.00550 -0.00430 -0.01543 0.00425 63 4XX 0.00788 -0.00062 -0.00289 -0.00053 0.00032 64 4YY 0.00071 -0.00021 0.00304 -0.00069 0.00123 65 4ZZ -0.00101 0.00111 -0.00077 0.00257 -0.00041 66 4XY -0.00683 -0.00325 -0.00156 0.00030 -0.00054 67 4XZ -0.00198 -0.00140 0.00057 -0.00682 -0.00023 68 4YZ 0.00111 0.00045 0.00030 0.00329 0.00046 69 9 O 1S -0.02146 -0.00022 -0.00892 -0.00118 0.00009 70 2S 0.04447 0.00532 0.01701 0.00380 0.00020 71 2PX 0.01079 -0.03205 0.01530 -0.00243 0.00109 72 2PY 0.12569 -0.04145 0.05993 -0.00855 0.00113 73 2PZ -0.00715 -0.02496 -0.00757 -0.14793 0.00221 74 3S 0.08005 -0.01529 0.03732 -0.00150 -0.00362 75 3PX 0.00820 -0.01905 0.01136 -0.00373 0.00084 76 3PY 0.08179 -0.02614 0.03977 -0.00283 0.00147 77 3PZ -0.00372 -0.02141 -0.00451 -0.12790 0.00143 78 4XX 0.00001 0.00171 -0.00089 -0.00029 -0.00009 79 4YY -0.00736 0.00217 -0.00281 0.00058 0.00029 80 4ZZ -0.00096 -0.00066 -0.00103 0.00004 0.00025 81 4XY 0.00088 0.00197 0.00101 -0.00006 -0.00057 82 4XZ -0.00022 -0.00058 0.00016 -0.00400 0.00001 83 4YZ 0.00100 0.00040 0.00058 0.00299 -0.00002 41 42 43 44 45 41 4YY 0.00112 42 4ZZ 0.00020 0.00120 43 4XY 0.00033 -0.00011 0.00271 44 4XZ 0.00024 -0.00008 0.00000 0.00124 45 4YZ -0.00011 0.00010 -0.00005 -0.00070 0.00115 46 4 H 1S -0.00019 0.00081 -0.00030 -0.00329 0.00239 47 2S -0.00022 0.00145 -0.00082 -0.00769 0.00605 48 5 H 1S -0.00021 0.00083 -0.00768 -0.00041 0.00039 49 2S -0.00316 0.00088 -0.00587 -0.00112 0.00067 50 6 H 1S 0.00163 -0.00582 0.01626 -0.00041 -0.00083 51 2S 0.00073 -0.00141 0.01327 -0.00037 -0.00054 52 7 H 1S 0.00079 -0.00099 -0.00137 0.00210 -0.00142 53 2S 0.00108 -0.00172 -0.00263 0.00453 -0.00237 54 8 O 1S 0.00208 0.00209 0.00678 0.00132 -0.00078 55 2S -0.00472 -0.00426 -0.01543 -0.00292 0.00186 56 2PX 0.00952 0.01155 0.01844 0.00532 -0.00271 57 2PY -0.01696 -0.00383 0.01484 -0.00381 0.00022 58 2PZ 0.00089 -0.00637 -0.00471 0.03070 -0.01771 59 3S -0.00174 -0.00242 -0.02189 -0.00335 0.00202 60 3PX 0.00572 0.00585 0.00874 0.00302 -0.00158 61 3PY -0.01112 -0.00280 0.00859 -0.00285 0.00011 62 3PZ 0.00088 -0.00453 -0.00387 0.02205 -0.01430 63 4XX -0.00002 -0.00056 -0.00012 -0.00012 0.00002 64 4YY -0.00092 -0.00011 0.00114 -0.00021 0.00000 65 4ZZ 0.00022 0.00027 0.00012 0.00044 -0.00010 66 4XY 0.00038 0.00073 0.00064 0.00024 -0.00011 67 4XZ 0.00005 0.00026 0.00016 -0.00040 -0.00017 68 4YZ -0.00013 -0.00031 -0.00009 0.00117 -0.00047 69 9 O 1S -0.00127 -0.00027 -0.00038 -0.00010 0.00017 70 2S 0.00201 0.00062 0.00055 0.00023 -0.00024 71 2PX -0.00430 -0.00008 -0.01026 0.00046 0.00065 72 2PY -0.00626 -0.00021 -0.00509 -0.00074 0.00117 73 2PZ 0.00112 -0.00039 0.00097 0.00579 -0.00053 74 3S 0.00336 0.00107 0.00069 0.00154 -0.00168 75 3PX -0.00238 -0.00018 -0.00607 0.00078 -0.00008 76 3PY -0.00470 -0.00027 -0.00319 -0.00082 0.00127 77 3PZ 0.00100 -0.00038 0.00066 0.00472 -0.00239 78 4XX 0.00021 -0.00004 -0.00040 0.00003 -0.00004 79 4YY 0.00008 -0.00007 0.00052 0.00001 -0.00008 80 4ZZ -0.00026 0.00009 -0.00019 -0.00007 0.00022 81 4XY 0.00051 -0.00018 0.00051 0.00000 -0.00004 82 4XZ -0.00007 0.00001 -0.00015 -0.00001 -0.00044 83 4YZ -0.00012 0.00001 -0.00012 -0.00022 -0.00020 46 47 48 49 50 46 4 H 1S 0.22357 47 2S 0.18664 0.20437 48 5 H 1S -0.00161 -0.00437 0.21353 49 2S -0.00187 -0.00253 0.14953 0.11910 50 6 H 1S -0.00161 -0.00438 -0.00652 0.00100 0.21353 51 2S -0.00187 -0.00254 0.00100 0.00836 0.14953 52 7 H 1S -0.04236 -0.08507 -0.00612 -0.01340 -0.00612 53 2S -0.07853 -0.11077 -0.01412 -0.02070 -0.01412 54 8 O 1S 0.00816 0.00143 -0.00350 -0.00278 0.01455 55 2S -0.01981 -0.00457 0.01121 0.01116 -0.03121 56 2PX -0.02570 -0.03391 -0.03044 -0.05173 0.04062 57 2PY -0.01327 -0.03188 0.02440 0.05730 0.02129 58 2PZ -0.08130 -0.18464 0.00451 -0.00343 -0.00833 59 3S -0.03848 -0.00768 0.01226 0.00159 -0.06993 60 3PX -0.01965 -0.02238 -0.01999 -0.03194 0.02139 61 3PY -0.00926 -0.02026 0.01723 0.03818 0.01342 62 3PZ -0.07449 -0.15052 0.00421 -0.00268 -0.00779 63 4XX 0.00163 0.00078 -0.00094 -0.00081 0.00635 64 4YY -0.00024 -0.00245 0.00113 0.00331 0.00043 65 4ZZ 0.00131 0.00064 0.00052 0.00012 0.00094 66 4XY 0.00089 -0.00090 0.00130 0.00025 0.00474 67 4XZ 0.00494 0.00462 -0.00012 -0.00026 -0.00001 68 4YZ 0.00111 -0.00340 0.00027 0.00029 -0.00047 69 9 O 1S 0.00816 0.00143 0.01455 0.01801 -0.00350 70 2S -0.01981 -0.00457 -0.03121 -0.03791 0.01121 71 2PX -0.02570 -0.03389 0.04062 0.06395 -0.03045 72 2PY 0.01328 0.03190 -0.02130 -0.02870 -0.02439 73 2PZ -0.08130 -0.18463 -0.00833 -0.01595 0.00452 74 3S -0.03848 -0.00769 -0.06993 -0.07380 0.01226 75 3PX -0.01964 -0.02236 0.02139 0.03154 -0.01999 76 3PY 0.00927 0.02027 -0.01343 -0.01521 -0.01723 77 3PZ -0.07449 -0.15051 -0.00779 -0.01388 0.00422 78 4XX 0.00163 0.00078 0.00635 0.00266 -0.00094 79 4YY -0.00024 -0.00245 0.00043 0.00208 0.00113 80 4ZZ 0.00131 0.00064 0.00094 0.00162 0.00052 81 4XY -0.00089 0.00090 -0.00474 -0.00587 -0.00130 82 4XZ 0.00494 0.00462 -0.00001 0.00056 -0.00012 83 4YZ -0.00112 0.00340 0.00047 0.00071 -0.00027 51 52 53 54 55 51 2S 0.11909 52 7 H 1S -0.01339 0.22295 53 2S -0.02069 0.16724 0.15025 54 8 O 1S 0.01800 0.01105 0.00665 2.07554 55 2S -0.03791 -0.02533 -0.01463 -0.17846 0.50670 56 2PX 0.06396 -0.03343 -0.04309 -0.01325 0.02537 57 2PY 0.02869 -0.01499 -0.03402 0.03971 -0.07608 58 2PZ -0.01593 0.05535 0.11503 0.00786 -0.01377 59 3S -0.07379 -0.04881 -0.02420 -0.24225 0.58775 60 3PX 0.03155 -0.02099 -0.02091 -0.01153 0.02256 61 3PY 0.01520 -0.00733 -0.01861 0.02601 -0.05076 62 3PZ -0.01386 0.05076 0.09342 0.00534 -0.00978 63 4XX 0.00267 0.00591 0.00479 -0.01783 0.00300 64 4YY 0.00208 -0.00015 -0.00241 -0.01287 -0.00769 65 4ZZ 0.00162 -0.00036 0.00039 -0.01142 -0.01060 66 4XY 0.00587 0.00197 -0.00031 -0.00205 0.00454 67 4XZ 0.00056 -0.00391 -0.00468 -0.00032 0.00056 68 4YZ -0.00070 -0.00103 0.00137 -0.00016 0.00041 69 9 O 1S -0.00278 0.01105 0.00665 0.00085 -0.00178 70 2S 0.01116 -0.02533 -0.01463 -0.00178 0.00513 71 2PX -0.05175 -0.03343 -0.04309 -0.00956 0.01633 72 2PY -0.05728 0.01500 0.03404 -0.01085 0.02741 73 2PZ -0.00339 0.05534 0.11501 -0.00308 0.00749 74 3S 0.00159 -0.04881 -0.02419 -0.01181 0.02416 75 3PX -0.03195 -0.02099 -0.02091 -0.01123 0.02294 76 3PY -0.03817 0.00733 0.01862 -0.00491 0.01280 77 3PZ -0.00265 0.05076 0.09341 -0.00315 0.00691 78 4XX -0.00081 0.00591 0.00479 0.00021 -0.00030 79 4YY 0.00331 -0.00015 -0.00241 0.00039 -0.00120 80 4ZZ 0.00012 -0.00036 0.00039 -0.00033 0.00113 81 4XY -0.00025 -0.00198 0.00031 0.00116 -0.00274 82 4XZ -0.00026 -0.00390 -0.00468 -0.00018 0.00020 83 4YZ -0.00030 0.00103 -0.00137 0.00003 -0.00004 56 57 58 59 60 56 2PX 0.53915 57 2PY -0.04163 0.66470 58 2PZ 0.00408 -0.02835 0.82411 59 3S 0.07484 -0.20852 -0.04693 0.73077 60 3PX 0.27917 -0.05400 0.00524 0.05752 0.14727 61 3PY -0.04615 0.42287 -0.02583 -0.13344 -0.04399 62 3PZ 0.00285 -0.02637 0.58895 -0.02839 0.00483 63 4XX -0.01160 -0.00486 0.00003 0.00207 -0.00573 64 4YY 0.00066 0.04119 -0.00256 -0.01654 -0.00179 65 4ZZ 0.00158 -0.00707 0.00950 -0.01131 0.00094 66 4XY 0.02467 -0.00839 0.00050 0.00677 0.01292 67 4XZ 0.00516 0.00014 -0.01247 0.00206 0.00271 68 4YZ -0.00006 0.00456 0.03212 -0.00209 -0.00026 69 9 O 1S -0.00955 0.01085 -0.00308 -0.01181 -0.01123 70 2S 0.01632 -0.02742 0.00749 0.02415 0.02293 71 2PX -0.01353 0.00435 0.01444 0.07820 -0.00221 72 2PY -0.00431 0.13627 -0.00503 0.06334 -0.00369 73 2PZ 0.01444 0.00502 0.04998 0.02937 0.02283 74 3S 0.07818 -0.06338 0.02940 0.07640 0.06050 75 3PX -0.00221 0.00372 0.02282 0.06051 0.00208 76 3PY -0.01062 0.10628 -0.01037 0.03291 -0.00711 77 3PZ 0.01659 0.00228 0.05011 0.02554 0.02016 78 4XX -0.00458 -0.00463 0.00162 -0.00084 -0.00235 79 4YY 0.00056 0.00239 0.00072 -0.00540 -0.00024 80 4ZZ -0.00234 0.00074 -0.00200 0.00139 -0.00134 81 4XY 0.00039 -0.00393 -0.00137 -0.00418 0.00029 82 4XZ -0.00033 -0.00067 0.00120 0.00082 -0.00026 83 4YZ -0.00102 0.00134 -0.00150 -0.00041 -0.00112 61 62 63 64 65 61 3PY 0.27081 62 3PZ -0.02116 0.42625 63 4XX -0.00244 0.00020 0.00097 64 4YY 0.02577 -0.00223 -0.00038 0.00295 65 4ZZ -0.00465 0.00635 0.00008 -0.00030 0.00070 66 4XY -0.00627 0.00035 -0.00030 -0.00034 0.00022 67 4XZ 0.00019 -0.00831 -0.00014 0.00005 -0.00016 68 4YZ 0.00245 0.02205 -0.00008 0.00025 0.00034 69 9 O 1S 0.00491 -0.00315 0.00021 0.00039 -0.00033 70 2S -0.01281 0.00690 -0.00029 -0.00120 0.00113 71 2PX 0.01065 0.01659 -0.00458 0.00056 -0.00234 72 2PY 0.10628 -0.00228 0.00463 -0.00239 -0.00073 73 2PZ 0.01035 0.05011 0.00162 0.00073 -0.00200 74 3S -0.03295 0.02556 -0.00084 -0.00540 0.00139 75 3PX 0.00713 0.02015 -0.00235 -0.00023 -0.00134 76 3PY 0.08039 -0.00727 0.00266 -0.00017 -0.00075 77 3PZ 0.00726 0.05104 0.00133 0.00031 -0.00172 78 4XX -0.00266 0.00133 0.00037 -0.00040 0.00013 79 4YY 0.00017 0.00031 -0.00040 0.00088 -0.00014 80 4ZZ 0.00076 -0.00172 0.00013 -0.00014 0.00003 81 4XY -0.00303 -0.00117 0.00001 -0.00016 0.00003 82 4XZ -0.00033 0.00126 -0.00007 -0.00005 0.00000 83 4YZ 0.00088 -0.00079 0.00003 -0.00005 0.00000 66 67 68 69 70 66 4XY 0.00164 67 4XZ 0.00024 0.00061 68 4YZ -0.00006 -0.00050 0.00148 69 9 O 1S -0.00116 -0.00018 -0.00003 2.07554 70 2S 0.00273 0.00020 0.00004 -0.17846 0.50670 71 2PX -0.00039 -0.00032 0.00102 -0.01326 0.02540 72 2PY -0.00393 0.00067 0.00134 -0.03971 0.07607 73 2PZ 0.00137 0.00120 0.00150 0.00786 -0.01377 74 3S 0.00418 0.00082 0.00041 -0.24225 0.58776 75 3PX -0.00029 -0.00026 0.00112 -0.01154 0.02258 76 3PY -0.00303 0.00033 0.00087 -0.02601 0.05075 77 3PZ 0.00117 0.00126 0.00079 0.00534 -0.00978 78 4XX -0.00001 -0.00007 -0.00003 -0.01783 0.00299 79 4YY 0.00016 -0.00005 0.00005 -0.01287 -0.00769 80 4ZZ -0.00003 0.00000 0.00000 -0.01142 -0.01060 81 4XY -0.00037 0.00001 -0.00010 0.00205 -0.00455 82 4XZ -0.00001 0.00031 0.00005 -0.00032 0.00056 83 4YZ -0.00010 -0.00005 -0.00020 0.00016 -0.00041 71 72 73 74 75 71 2PX 0.53917 72 2PY 0.04166 0.66466 73 2PZ 0.00408 0.02835 0.82411 74 3S 0.07493 0.20849 -0.04689 0.73080 75 3PX 0.27921 0.05403 0.00523 0.05758 0.14730 76 3PY 0.04618 0.42283 0.02582 0.13341 0.04401 77 3PZ 0.00285 0.02637 0.58895 -0.02837 0.00482 78 4XX -0.01161 0.00485 0.00003 0.00206 -0.00573 79 4YY 0.00066 -0.04119 -0.00256 -0.01654 -0.00179 80 4ZZ 0.00159 0.00707 0.00950 -0.01131 0.00094 81 4XY -0.02467 -0.00840 -0.00050 -0.00678 -0.01292 82 4XZ 0.00516 -0.00014 -0.01249 0.00206 0.00270 83 4YZ 0.00006 0.00456 -0.03212 0.00209 0.00026 76 77 78 79 80 76 3PY 0.27078 77 3PZ 0.02115 0.42625 78 4XX 0.00244 0.00020 0.00097 79 4YY -0.02577 -0.00223 -0.00038 0.00295 80 4ZZ 0.00465 0.00635 0.00008 -0.00030 0.00070 81 4XY -0.00627 -0.00035 0.00030 0.00034 -0.00022 82 4XZ -0.00019 -0.00832 -0.00014 0.00005 -0.00016 83 4YZ 0.00245 -0.02205 0.00008 -0.00025 -0.00034 81 82 83 81 4XY 0.00164 82 4XZ -0.00024 0.00061 83 4YZ -0.00006 0.00050 0.00148 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.04976 2 2S -0.01428 0.34357 3 2PX 0.00000 0.00000 0.38763 4 2PY 0.00000 0.00000 0.00000 0.29291 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.46473 6 3S -0.02759 0.21064 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07932 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04055 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08916 10 4XX -0.00137 -0.00040 0.00000 0.00000 0.00000 11 4YY -0.00104 -0.00720 0.00000 0.00000 0.00000 12 4ZZ -0.00144 0.00030 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 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00022 -0.00075 -0.00003 0.00000 18 2PX 0.00000 -0.00044 -0.00130 -0.00062 0.00000 19 2PY 0.00000 -0.00019 -0.00026 -0.00001 0.00000 20 2PZ 0.00000 -0.00001 0.00001 0.00001 -0.00010 21 3S 0.00009 -0.00156 -0.00601 0.00054 -0.00001 22 3PX 0.00016 -0.00122 -0.00404 -0.00279 0.00000 23 3PY 0.00005 -0.00067 0.00048 -0.00105 -0.00001 24 3PZ 0.00000 -0.00006 0.00000 0.00002 -0.00081 25 4XX 0.00000 0.00007 0.00040 0.00005 0.00000 26 4YY 0.00000 -0.00001 -0.00004 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00005 0.00017 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00022 -0.00075 -0.00003 0.00000 33 2PX 0.00000 -0.00044 -0.00130 -0.00062 0.00000 34 2PY 0.00000 -0.00019 -0.00026 -0.00001 0.00000 35 2PZ 0.00000 -0.00001 0.00001 0.00001 -0.00010 36 3S 0.00009 -0.00156 -0.00601 0.00054 -0.00001 37 3PX 0.00016 -0.00122 -0.00404 -0.00279 0.00000 38 3PY 0.00005 -0.00067 0.00049 -0.00105 -0.00001 39 3PZ 0.00000 -0.00006 0.00000 0.00002 -0.00081 40 4XX 0.00000 0.00007 0.00040 0.00005 0.00000 41 4YY 0.00000 -0.00001 -0.00004 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00005 0.00017 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 -0.00182 0.03187 0.01047 0.00000 0.08874 47 2S -0.00085 0.01296 0.00499 0.00000 0.05663 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00021 0.00053 0.00017 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00021 0.00053 0.00016 0.00000 52 7 H 1S -0.00196 0.03447 0.05321 0.00000 0.04944 53 2S -0.00124 0.01859 0.02808 0.00000 0.03110 54 8 O 1S 0.00000 -0.00001 -0.00022 -0.00040 -0.00001 55 2S -0.00001 0.00018 0.00443 0.00802 0.00023 56 2PX -0.00009 0.00485 0.00358 0.01926 0.00046 57 2PY -0.00021 0.01228 0.02061 0.02314 0.00116 58 2PZ -0.00001 0.00034 0.00038 0.00103 -0.00013 59 3S 0.00082 -0.01384 0.00617 0.00757 0.00028 60 3PX -0.00064 0.00640 -0.00099 0.01983 0.00053 61 3PY -0.00294 0.02878 0.02788 0.01971 0.00173 62 3PZ -0.00006 0.00073 0.00043 0.00142 -0.00479 63 4XX -0.00001 0.00002 -0.00056 -0.00033 0.00004 64 4YY -0.00016 0.00277 0.00350 0.00193 0.00021 65 4ZZ 0.00000 -0.00015 -0.00021 -0.00019 0.00002 66 4XY -0.00012 0.00149 0.00009 0.00104 0.00008 67 4XZ 0.00000 0.00005 0.00002 0.00005 0.00054 68 4YZ -0.00001 0.00013 0.00017 0.00017 0.00070 69 9 O 1S 0.00000 -0.00001 -0.00022 -0.00040 -0.00001 70 2S -0.00001 0.00017 0.00442 0.00802 0.00023 71 2PX -0.00009 0.00484 0.00357 0.01925 0.00046 72 2PY -0.00021 0.01228 0.02060 0.02317 0.00116 73 2PZ -0.00001 0.00034 0.00038 0.00103 -0.00013 74 3S 0.00082 -0.01384 0.00617 0.00757 0.00028 75 3PX -0.00064 0.00639 -0.00099 0.01982 0.00053 76 3PY -0.00294 0.02878 0.02786 0.01974 0.00173 77 3PZ -0.00006 0.00073 0.00043 0.00142 -0.00479 78 4XX -0.00001 0.00002 -0.00056 -0.00033 0.00004 79 4YY -0.00016 0.00277 0.00350 0.00193 0.00021 80 4ZZ 0.00000 -0.00015 -0.00021 -0.00019 0.00002 81 4XY -0.00012 0.00148 0.00009 0.00104 0.00008 82 4XZ 0.00000 0.00005 0.00002 0.00005 0.00054 83 4YZ -0.00001 0.00013 0.00017 0.00017 0.00070 6 7 8 9 10 6 3S 0.22948 7 3PX 0.00000 0.05582 8 3PY 0.00000 0.00000 0.02629 9 3PZ 0.00000 0.00000 0.00000 0.06716 10 4XX -0.00018 0.00000 0.00000 0.00000 0.00180 11 4YY -0.00808 0.00000 0.00000 0.00000 -0.00029 12 4ZZ 0.00370 0.00000 0.00000 0.00000 -0.00007 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 0.00012 0.00035 0.00002 0.00000 0.00000 17 2S -0.00127 -0.00383 -0.00037 -0.00002 0.00010 18 2PX -0.00324 -0.00370 -0.00319 -0.00003 0.00053 19 2PY -0.00116 -0.00114 -0.00004 -0.00002 -0.00003 20 2PZ -0.00002 0.00018 0.00002 -0.00179 0.00000 21 3S -0.00105 -0.00880 0.00072 -0.00001 0.00010 22 3PX -0.00123 -0.00280 -0.00207 0.00003 0.00087 23 3PY -0.00151 0.00012 -0.00070 -0.00001 -0.00004 24 3PZ -0.00007 0.00028 0.00003 -0.00605 0.00001 25 4XX 0.00005 0.00065 -0.00014 0.00000 0.00003 26 4YY -0.00008 -0.00024 0.00004 0.00000 0.00000 27 4ZZ 0.00007 0.00010 0.00003 0.00000 0.00000 28 4XY 0.00016 0.00021 -0.00016 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 31 3 C 1S 0.00012 0.00035 0.00002 0.00000 0.00000 32 2S -0.00127 -0.00383 -0.00037 -0.00002 0.00010 33 2PX -0.00324 -0.00371 -0.00318 -0.00003 0.00053 34 2PY -0.00116 -0.00114 -0.00004 -0.00002 -0.00003 35 2PZ -0.00002 0.00018 0.00002 -0.00179 0.00000 36 3S -0.00105 -0.00880 0.00072 -0.00001 0.00010 37 3PX -0.00123 -0.00280 -0.00206 0.00003 0.00087 38 3PY -0.00151 0.00012 -0.00071 -0.00001 -0.00004 39 3PZ -0.00007 0.00028 0.00003 -0.00605 0.00001 40 4XX 0.00005 0.00065 -0.00014 0.00000 0.00003 41 4YY -0.00008 -0.00024 0.00004 0.00000 0.00000 42 4ZZ 0.00007 0.00010 0.00003 0.00000 0.00000 43 4XY 0.00016 0.00021 -0.00016 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 46 4 H 1S 0.04370 0.00518 0.00000 0.03711 -0.00097 47 2S 0.02819 0.00235 0.00000 0.02412 -0.00238 48 5 H 1S 0.00014 0.00025 0.00017 0.00000 0.00000 49 2S 0.00146 0.00234 0.00114 0.00001 -0.00001 50 6 H 1S 0.00014 0.00025 0.00017 0.00000 0.00000 51 2S 0.00146 0.00234 0.00113 0.00001 -0.00001 52 7 H 1S 0.03979 0.03050 0.00000 0.01896 0.00194 53 2S 0.02221 0.02517 0.00000 0.01470 0.00266 54 8 O 1S 0.00105 0.00014 -0.00014 -0.00001 0.00001 55 2S -0.01612 -0.00176 0.00060 0.00005 -0.00016 56 2PX 0.00294 -0.00125 0.00877 0.00011 -0.00038 57 2PY 0.00984 0.00765 0.00078 0.00042 0.00129 58 2PZ 0.00015 -0.00001 0.00066 0.00835 0.00009 59 3S -0.05946 -0.00507 -0.00335 -0.00002 -0.00168 60 3PX 0.00183 -0.00384 0.01161 0.00005 -0.00102 61 3PY 0.02171 0.01188 -0.00006 0.00072 0.00262 62 3PZ 0.00013 -0.00024 0.00114 0.02067 0.00021 63 4XX 0.00024 -0.00073 -0.00018 0.00002 0.00001 64 4YY 0.00283 0.00156 0.00030 0.00009 0.00022 65 4ZZ 0.00012 -0.00002 0.00020 -0.00005 -0.00001 66 4XY 0.00049 -0.00001 0.00009 0.00001 -0.00007 67 4XZ 0.00002 0.00000 0.00001 0.00015 -0.00001 68 4YZ 0.00004 0.00002 0.00001 0.00060 0.00001 69 9 O 1S 0.00105 0.00014 -0.00014 -0.00001 0.00001 70 2S -0.01612 -0.00176 0.00059 0.00005 -0.00016 71 2PX 0.00293 -0.00125 0.00877 0.00011 -0.00038 72 2PY 0.00985 0.00765 0.00078 0.00042 0.00129 73 2PZ 0.00015 -0.00001 0.00066 0.00835 0.00009 74 3S -0.05946 -0.00507 -0.00335 -0.00002 -0.00168 75 3PX 0.00183 -0.00384 0.01161 0.00005 -0.00102 76 3PY 0.02171 0.01188 -0.00006 0.00072 0.00262 77 3PZ 0.00013 -0.00024 0.00114 0.02067 0.00021 78 4XX 0.00024 -0.00073 -0.00018 0.00002 0.00001 79 4YY 0.00283 0.00156 0.00030 0.00009 0.00022 80 4ZZ 0.00012 -0.00002 0.00020 -0.00005 -0.00001 81 4XY 0.00049 -0.00001 0.00009 0.00001 -0.00007 82 4XZ 0.00002 0.00000 0.00001 0.00015 -0.00001 83 4YZ 0.00004 0.00002 0.00001 0.00060 0.00001 11 12 13 14 15 11 4YY 0.00351 12 4ZZ -0.00062 0.00232 13 4XY 0.00000 0.00000 0.00343 14 4XZ 0.00000 0.00000 0.00000 0.00286 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00164 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00002 0.00000 0.00002 0.00000 0.00000 18 2PX -0.00011 0.00001 0.00009 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 21 3S -0.00024 0.00017 0.00004 -0.00001 0.00000 22 3PX -0.00081 0.00031 -0.00019 0.00000 -0.00001 23 3PY 0.00005 -0.00004 -0.00010 0.00000 0.00000 24 3PZ -0.00001 0.00001 0.00000 -0.00008 0.00008 25 4XX 0.00000 0.00000 0.00003 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 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 0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00002 0.00000 0.00002 0.00000 0.00000 33 2PX -0.00011 0.00001 0.00009 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 36 3S -0.00024 0.00017 0.00004 -0.00001 0.00000 37 3PX -0.00081 0.00031 -0.00019 0.00000 -0.00001 38 3PY 0.00005 -0.00004 -0.00010 0.00000 0.00000 39 3PZ -0.00001 0.00001 0.00000 -0.00008 0.00008 40 4XX 0.00000 0.00000 0.00003 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00150 0.00653 0.00000 0.00265 0.00000 47 2S -0.00365 0.00689 0.00000 0.00089 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 52 7 H 1S -0.00135 0.00046 0.00000 0.00545 0.00000 53 2S -0.00206 -0.00078 0.00000 0.00135 0.00000 54 8 O 1S -0.00008 0.00000 -0.00009 0.00000 -0.00001 55 2S 0.00198 -0.00018 0.00188 0.00006 0.00014 56 2PX 0.00279 -0.00023 0.00068 0.00003 0.00020 57 2PY -0.00048 -0.00029 0.00439 0.00019 0.00029 58 2PZ 0.00028 0.00010 0.00021 0.00099 0.00129 59 3S 0.00610 -0.00141 0.00142 0.00006 0.00016 60 3PX 0.00382 -0.00113 -0.00001 0.00000 0.00011 61 3PY -0.00077 -0.00140 0.00183 0.00012 0.00013 62 3PZ 0.00052 -0.00017 0.00014 0.00203 0.00239 63 4XX -0.00019 0.00003 0.00000 -0.00001 0.00000 64 4YY -0.00006 -0.00007 0.00030 0.00003 0.00002 65 4ZZ -0.00002 0.00001 -0.00004 0.00000 0.00001 66 4XY 0.00019 -0.00003 0.00000 0.00000 0.00001 67 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00006 68 4YZ 0.00002 0.00001 0.00004 0.00008 0.00011 69 9 O 1S -0.00008 0.00000 -0.00009 0.00000 -0.00001 70 2S 0.00198 -0.00018 0.00188 0.00006 0.00014 71 2PX 0.00279 -0.00023 0.00067 0.00003 0.00020 72 2PY -0.00048 -0.00029 0.00439 0.00019 0.00029 73 2PZ 0.00028 0.00010 0.00021 0.00099 0.00129 74 3S 0.00610 -0.00141 0.00142 0.00006 0.00016 75 3PX 0.00382 -0.00112 -0.00001 0.00000 0.00011 76 3PY -0.00076 -0.00140 0.00183 0.00012 0.00013 77 3PZ 0.00052 -0.00017 0.00014 0.00202 0.00239 78 4XX -0.00019 0.00003 0.00000 -0.00001 0.00000 79 4YY -0.00006 -0.00007 0.00030 0.00003 0.00002 80 4ZZ -0.00002 0.00001 -0.00004 0.00000 0.00001 81 4XY 0.00019 -0.00003 0.00000 0.00000 0.00001 82 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00006 83 4YZ 0.00002 0.00001 0.00004 0.00008 0.00011 16 17 18 19 20 16 2 C 1S 2.05165 17 2S -0.01435 0.33412 18 2PX 0.00000 0.00000 0.34509 19 2PY 0.00000 0.00000 0.00000 0.43263 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39378 21 3S -0.02643 0.20018 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.04874 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05817 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.14899 25 4XX -0.00142 -0.00043 0.00000 0.00000 0.00000 26 4YY -0.00153 0.00104 0.00000 0.00000 0.00000 27 4ZZ -0.00086 -0.01275 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00094 0.00000 -0.00403 0.00000 32 2S -0.00094 0.01760 0.00000 0.05230 0.00000 33 2PX 0.00000 0.00000 0.00565 0.00000 0.00000 34 2PY -0.00403 0.05230 0.00000 0.10575 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.04023 36 3S -0.00047 0.01071 0.00000 0.03631 0.00000 37 3PX 0.00000 0.00000 0.00833 0.00000 0.00000 38 3PY -0.00113 0.01420 0.00000 0.01191 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.05354 40 4XX 0.00001 -0.00105 0.00000 -0.00240 0.00000 41 4YY -0.00031 0.00351 0.00000 0.00277 0.00000 42 4ZZ 0.00000 -0.00044 0.00000 -0.00102 0.00000 43 4XY 0.00000 0.00000 0.00187 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 0.00377 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00005 0.00023 -0.00001 0.00062 48 5 H 1S -0.00234 0.03784 0.05128 0.04714 0.00013 49 2S -0.00171 0.02053 0.02789 0.02794 0.00011 50 6 H 1S 0.00000 -0.00021 -0.00002 -0.00054 0.00000 51 2S 0.00023 -0.00385 -0.00082 -0.00756 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S -0.00001 0.00025 0.00063 0.00001 0.00003 54 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 -0.00003 -0.00007 -0.00009 0.00000 56 2PX 0.00000 -0.00004 0.00005 -0.00031 0.00000 57 2PY 0.00000 -0.00020 -0.00014 -0.00035 -0.00001 58 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00013 59 3S -0.00001 -0.00009 -0.00225 0.00130 0.00000 60 3PX 0.00003 -0.00074 0.00019 -0.00311 -0.00002 61 3PY 0.00014 -0.00370 -0.00201 -0.00311 -0.00003 62 3PZ 0.00000 0.00003 -0.00010 0.00003 -0.00390 63 4XX 0.00000 0.00000 0.00002 -0.00003 0.00000 64 4YY 0.00000 -0.00004 0.00002 -0.00006 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 66 4XY 0.00000 0.00005 0.00003 0.00019 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 68 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 69 9 O 1S 0.00000 -0.00006 -0.00071 -0.00007 -0.00001 70 2S -0.00002 0.00081 0.01312 0.00199 0.00016 71 2PX -0.00036 0.01713 0.05160 0.01117 0.00059 72 2PY -0.00005 0.00255 0.00965 -0.00072 0.00021 73 2PZ 0.00000 0.00025 0.00087 0.00011 0.00252 74 3S 0.00001 -0.00482 0.01650 -0.00329 0.00086 75 3PX -0.00367 0.03263 0.04215 0.01283 0.00041 76 3PY -0.00085 0.00750 0.01437 -0.00433 0.00046 77 3PZ -0.00006 0.00066 0.00117 0.00011 0.00035 78 4XX -0.00021 0.00272 0.00028 0.00166 0.00006 79 4YY 0.00000 0.00010 0.00109 0.00000 0.00003 80 4ZZ 0.00000 -0.00038 -0.00045 0.00014 0.00002 81 4XY -0.00014 0.00143 0.00301 0.00025 0.00004 82 4XZ -0.00001 0.00009 0.00020 0.00004 0.00154 83 4YZ 0.00000 0.00002 0.00008 0.00000 0.00034 21 22 23 24 25 21 3S 0.22595 22 3PX 0.00000 0.03686 23 3PY 0.00000 0.00000 0.03361 24 3PZ 0.00000 0.00000 0.00000 0.17721 25 4XX -0.00182 0.00000 0.00000 0.00000 0.00269 26 4YY 0.00166 0.00000 0.00000 0.00000 -0.00039 27 4ZZ -0.00699 0.00000 0.00000 0.00000 -0.00008 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00047 0.00000 -0.00113 0.00000 0.00001 32 2S 0.01071 0.00000 0.01421 0.00000 -0.00105 33 2PX 0.00000 0.00833 0.00000 0.00000 0.00000 34 2PY 0.03631 0.00000 0.01191 0.00000 -0.00240 35 2PZ 0.00000 0.00000 0.00000 0.05354 0.00000 36 3S -0.01415 0.00000 0.00480 0.00000 -0.00238 37 3PX 0.00000 0.00338 0.00000 0.00000 0.00000 38 3PY 0.00480 0.00000 0.00036 0.00000 -0.00196 39 3PZ 0.00000 0.00000 0.00000 0.08402 0.00000 40 4XX -0.00238 0.00000 -0.00196 0.00000 0.00006 41 4YY 0.00285 0.00000 0.00094 0.00000 0.00000 42 4ZZ -0.00052 0.00000 -0.00046 0.00000 0.00001 43 4XY 0.00000 0.00044 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 0.00223 0.00000 46 4 H 1S 0.00012 0.00033 -0.00003 0.00016 0.00000 47 2S 0.00068 0.00186 0.00004 0.00370 -0.00009 48 5 H 1S 0.04956 0.02323 0.01569 0.00005 0.00066 49 2S 0.03789 0.01631 0.01414 0.00009 0.00083 50 6 H 1S -0.00374 -0.00042 -0.00319 0.00000 0.00001 51 2S -0.01298 -0.00094 -0.00822 0.00002 0.00048 52 7 H 1S 0.00017 0.00032 -0.00005 0.00003 0.00000 53 2S 0.00137 0.00168 -0.00017 0.00037 -0.00001 54 8 O 1S -0.00013 0.00000 -0.00015 0.00000 0.00000 55 2S 0.00211 0.00043 0.00194 -0.00003 0.00000 56 2PX -0.00027 0.00059 -0.00093 -0.00001 0.00000 57 2PY -0.00439 0.00252 -0.00362 -0.00005 0.00000 58 2PZ -0.00002 -0.00011 -0.00005 -0.00360 0.00000 59 3S 0.01207 -0.00286 0.00976 0.00003 -0.00013 60 3PX -0.00121 0.00068 -0.00290 -0.00007 -0.00003 61 3PY -0.01691 0.00669 -0.00843 -0.00007 -0.00014 62 3PZ -0.00006 -0.00039 -0.00012 -0.01852 0.00001 63 4XX 0.00000 0.00014 -0.00015 0.00000 0.00000 64 4YY -0.00065 0.00032 -0.00044 -0.00001 0.00000 65 4ZZ -0.00005 -0.00006 -0.00013 0.00000 0.00000 66 4XY 0.00004 0.00006 0.00007 0.00000 -0.00001 67 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 68 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00000 69 9 O 1S 0.00112 0.00062 -0.00038 -0.00001 -0.00013 70 2S -0.01787 -0.00903 0.00422 0.00001 0.00284 71 2PX 0.00901 0.00679 0.00297 0.00003 0.00379 72 2PY 0.00245 -0.00127 0.00449 0.00008 0.00270 73 2PZ 0.00017 0.00024 0.00005 0.00165 0.00020 74 3S -0.05036 -0.01785 0.00485 0.00096 0.00305 75 3PX 0.01685 0.00435 0.00371 -0.00022 0.00372 76 3PY 0.00713 -0.00213 0.01161 0.00027 0.00333 77 3PZ 0.00042 0.00031 0.00009 -0.00695 0.00026 78 4XX 0.00257 -0.00023 0.00059 0.00003 0.00011 79 4YY 0.00018 -0.00009 -0.00029 0.00003 0.00025 80 4ZZ -0.00025 0.00045 0.00012 -0.00006 -0.00005 81 4XY 0.00038 0.00012 0.00017 0.00000 0.00013 82 4XZ 0.00003 0.00001 0.00001 0.00098 0.00002 83 4YZ 0.00001 0.00000 0.00000 0.00018 0.00002 26 27 28 29 30 26 4YY 0.00112 27 4ZZ 0.00007 0.00120 28 4XY 0.00000 0.00000 0.00271 29 4XZ 0.00000 0.00000 0.00000 0.00124 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 31 3 C 1S -0.00031 0.00000 0.00000 0.00000 0.00000 32 2S 0.00351 -0.00044 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00187 0.00000 0.00000 34 2PY 0.00277 -0.00102 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00377 36 3S 0.00285 -0.00052 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00044 0.00000 0.00000 38 3PY 0.00094 -0.00046 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00223 40 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 41 4YY -0.00007 -0.00008 0.00000 0.00000 0.00000 42 4ZZ -0.00008 0.00002 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00039 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00024 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00002 -0.00001 -0.00010 0.00002 48 5 H 1S 0.00046 -0.00071 0.00481 0.00001 0.00001 49 2S 0.00029 -0.00050 0.00091 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 51 2S -0.00035 0.00005 0.00019 0.00000 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00001 -0.00001 -0.00001 -0.00002 0.00000 54 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00001 0.00000 0.00000 0.00000 0.00000 56 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 57 2PY 0.00003 0.00000 0.00003 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.00017 0.00002 0.00003 0.00000 0.00001 60 3PX 0.00023 0.00001 0.00026 0.00000 0.00000 61 3PY 0.00046 0.00001 0.00026 -0.00001 0.00001 62 3PZ 0.00001 0.00000 0.00000 0.00010 -0.00007 63 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 65 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00001 0.00000 -0.00009 0.00000 0.00000 70 2S -0.00023 -0.00012 0.00168 0.00008 0.00002 71 2PX -0.00073 -0.00047 0.00275 0.00021 0.00005 72 2PY 0.00015 -0.00006 0.00028 0.00007 0.00000 73 2PZ 0.00001 0.00004 0.00009 0.00253 0.00055 74 3S -0.00034 -0.00042 0.00202 0.00008 0.00002 75 3PX -0.00211 -0.00195 0.00090 0.00008 0.00003 76 3PY -0.00061 -0.00035 0.00110 0.00005 0.00000 77 3PZ 0.00003 -0.00005 0.00007 0.00416 0.00101 78 4XX 0.00000 -0.00007 0.00003 0.00001 0.00000 79 4YY -0.00004 0.00000 0.00002 0.00001 0.00000 80 4ZZ 0.00001 0.00002 -0.00001 0.00001 0.00000 81 4XY 0.00001 -0.00005 -0.00005 0.00001 0.00000 82 4XZ 0.00000 0.00000 0.00001 0.00009 -0.00002 83 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00001 31 32 33 34 35 31 3 C 1S 2.05165 32 2S -0.01435 0.33412 33 2PX 0.00000 0.00000 0.34511 34 2PY 0.00000 0.00000 0.00000 0.43260 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39380 36 3S -0.02643 0.20018 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.04874 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.05816 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.14900 40 4XX -0.00142 -0.00043 0.00000 0.00000 0.00000 41 4YY -0.00153 0.00104 0.00000 0.00000 0.00000 42 4ZZ -0.00086 -0.01275 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 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00005 0.00023 -0.00001 0.00062 48 5 H 1S 0.00000 -0.00021 -0.00002 -0.00054 0.00000 49 2S 0.00023 -0.00385 -0.00082 -0.00756 0.00000 50 6 H 1S -0.00234 0.03784 0.05130 0.04711 0.00013 51 2S -0.00171 0.02053 0.02791 0.02793 0.00011 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S -0.00001 0.00025 0.00063 0.00001 0.00003 54 8 O 1S 0.00000 -0.00006 -0.00071 -0.00007 -0.00001 55 2S -0.00002 0.00081 0.01311 0.00199 0.00016 56 2PX -0.00036 0.01713 0.05157 0.01118 0.00059 57 2PY -0.00005 0.00255 0.00966 -0.00072 0.00021 58 2PZ 0.00000 0.00025 0.00087 0.00011 0.00252 59 3S 0.00001 -0.00482 0.01650 -0.00329 0.00086 60 3PX -0.00366 0.03262 0.04213 0.01285 0.00041 61 3PY -0.00086 0.00751 0.01439 -0.00433 0.00046 62 3PZ -0.00006 0.00066 0.00117 0.00011 0.00035 63 4XX -0.00021 0.00272 0.00028 0.00166 0.00006 64 4YY 0.00000 0.00010 0.00109 0.00000 0.00003 65 4ZZ 0.00000 -0.00038 -0.00045 0.00014 0.00002 66 4XY -0.00014 0.00143 0.00301 0.00025 0.00004 67 4XZ -0.00001 0.00009 0.00020 0.00004 0.00154 68 4YZ 0.00000 0.00002 0.00008 0.00000 0.00034 69 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00003 -0.00007 -0.00009 0.00000 71 2PX 0.00000 -0.00004 0.00005 -0.00031 0.00000 72 2PY 0.00000 -0.00020 -0.00014 -0.00035 -0.00001 73 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00013 74 3S -0.00001 -0.00009 -0.00225 0.00130 0.00000 75 3PX 0.00003 -0.00074 0.00019 -0.00311 -0.00002 76 3PY 0.00014 -0.00370 -0.00201 -0.00311 -0.00003 77 3PZ 0.00000 0.00003 -0.00010 0.00003 -0.00390 78 4XX 0.00000 0.00000 0.00002 -0.00003 0.00000 79 4YY 0.00000 -0.00004 0.00002 -0.00006 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 81 4XY 0.00000 0.00005 0.00003 0.00019 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 83 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 37 38 39 40 36 3S 0.22595 37 3PX 0.00000 0.03685 38 3PY 0.00000 0.00000 0.03361 39 3PZ 0.00000 0.00000 0.00000 0.17723 40 4XX -0.00182 0.00000 0.00000 0.00000 0.00269 41 4YY 0.00166 0.00000 0.00000 0.00000 -0.00039 42 4ZZ -0.00699 0.00000 0.00000 0.00000 -0.00008 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 0.00012 0.00033 -0.00003 0.00016 0.00000 47 2S 0.00068 0.00186 0.00003 0.00370 -0.00009 48 5 H 1S -0.00374 -0.00042 -0.00319 0.00000 0.00001 49 2S -0.01298 -0.00094 -0.00822 0.00002 0.00048 50 6 H 1S 0.04956 0.02324 0.01568 0.00005 0.00067 51 2S 0.03789 0.01632 0.01413 0.00009 0.00084 52 7 H 1S 0.00017 0.00032 -0.00005 0.00003 0.00000 53 2S 0.00137 0.00168 -0.00016 0.00037 -0.00001 54 8 O 1S 0.00112 0.00062 -0.00038 -0.00001 -0.00013 55 2S -0.01787 -0.00903 0.00422 0.00001 0.00283 56 2PX 0.00901 0.00678 0.00298 0.00003 0.00378 57 2PY 0.00245 -0.00126 0.00448 0.00008 0.00270 58 2PZ 0.00018 0.00024 0.00005 0.00165 0.00020 59 3S -0.05036 -0.01784 0.00485 0.00096 0.00304 60 3PX 0.01684 0.00435 0.00371 -0.00022 0.00371 61 3PY 0.00714 -0.00213 0.01160 0.00027 0.00333 62 3PZ 0.00042 0.00031 0.00009 -0.00696 0.00026 63 4XX 0.00257 -0.00023 0.00059 0.00003 0.00011 64 4YY 0.00018 -0.00009 -0.00029 0.00003 0.00025 65 4ZZ -0.00025 0.00045 0.00012 -0.00006 -0.00005 66 4XY 0.00038 0.00012 0.00017 0.00000 0.00013 67 4XZ 0.00003 0.00001 0.00001 0.00098 0.00002 68 4YZ 0.00001 0.00000 0.00000 0.00018 0.00002 69 9 O 1S -0.00013 0.00000 -0.00015 0.00000 0.00000 70 2S 0.00211 0.00043 0.00194 -0.00003 0.00000 71 2PX -0.00027 0.00060 -0.00093 -0.00001 0.00000 72 2PY -0.00439 0.00252 -0.00362 -0.00005 0.00000 73 2PZ -0.00002 -0.00011 -0.00005 -0.00360 0.00000 74 3S 0.01207 -0.00285 0.00976 0.00003 -0.00013 75 3PX -0.00121 0.00068 -0.00291 -0.00007 -0.00003 76 3PY -0.01691 0.00669 -0.00843 -0.00007 -0.00014 77 3PZ -0.00005 -0.00039 -0.00012 -0.01852 0.00001 78 4XX 0.00000 0.00014 -0.00015 0.00000 0.00000 79 4YY -0.00065 0.00032 -0.00044 -0.00001 0.00000 80 4ZZ -0.00005 -0.00006 -0.00013 0.00000 0.00000 81 4XY 0.00004 0.00006 0.00007 0.00000 -0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 83 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00000 41 42 43 44 45 41 4YY 0.00112 42 4ZZ 0.00007 0.00120 43 4XY 0.00000 0.00000 0.00271 44 4XZ 0.00000 0.00000 0.00000 0.00124 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00002 -0.00001 -0.00010 0.00002 48 5 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 49 2S -0.00035 0.00005 0.00019 0.00000 0.00000 50 6 H 1S 0.00045 -0.00071 0.00481 0.00001 0.00001 51 2S 0.00029 -0.00050 0.00091 0.00000 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00001 -0.00001 -0.00001 -0.00002 0.00000 54 8 O 1S 0.00001 0.00000 -0.00009 0.00000 0.00000 55 2S -0.00023 -0.00012 0.00168 0.00009 0.00002 56 2PX -0.00073 -0.00046 0.00276 0.00021 0.00005 57 2PY 0.00015 -0.00006 0.00028 0.00007 0.00000 58 2PZ 0.00001 0.00004 0.00009 0.00253 0.00055 59 3S -0.00034 -0.00042 0.00202 0.00008 0.00002 60 3PX -0.00211 -0.00195 0.00090 0.00008 0.00003 61 3PY -0.00061 -0.00035 0.00109 0.00005 0.00000 62 3PZ 0.00003 -0.00005 0.00007 0.00416 0.00101 63 4XX 0.00000 -0.00007 0.00003 0.00001 0.00000 64 4YY -0.00004 0.00000 0.00002 0.00001 0.00000 65 4ZZ 0.00001 0.00002 -0.00001 0.00001 0.00000 66 4XY 0.00001 -0.00005 -0.00005 0.00001 0.00000 67 4XZ 0.00000 0.00000 0.00001 0.00009 -0.00002 68 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00001 69 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00001 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 72 2PY 0.00003 0.00000 0.00003 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00017 0.00002 0.00003 0.00000 0.00001 75 3PX 0.00023 0.00001 0.00026 0.00000 0.00000 76 3PY 0.00046 0.00001 0.00025 -0.00001 0.00001 77 3PZ 0.00001 0.00000 0.00000 0.00010 -0.00007 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00001 0.00000 0.00001 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 46 47 48 49 50 46 4 H 1S 0.22357 47 2S 0.12286 0.20437 48 5 H 1S 0.00000 0.00000 0.21353 49 2S 0.00000 -0.00004 0.09844 0.11910 50 6 H 1S 0.00000 0.00000 0.00000 0.00002 0.21353 51 2S 0.00000 -0.00005 0.00002 0.00089 0.09843 52 7 H 1S -0.00069 -0.01207 0.00000 0.00000 0.00000 53 2S -0.01114 -0.04313 0.00000 -0.00019 0.00000 54 8 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 55 2S -0.00004 -0.00033 0.00000 0.00003 -0.00005 56 2PX -0.00006 -0.00116 0.00000 0.00011 -0.00014 57 2PY -0.00003 -0.00103 0.00000 0.00015 -0.00001 58 2PZ -0.00020 -0.00634 0.00000 0.00000 0.00000 59 3S -0.00156 -0.00155 0.00001 0.00003 -0.00257 60 3PX -0.00137 -0.00404 0.00003 0.00093 -0.00231 61 3PY -0.00061 -0.00345 0.00003 0.00135 -0.00017 62 3PZ -0.00519 -0.02720 0.00000 -0.00001 -0.00007 63 4XX 0.00001 0.00008 0.00000 -0.00001 0.00011 64 4YY 0.00000 -0.00024 0.00000 0.00003 0.00000 65 4ZZ 0.00001 0.00006 0.00000 0.00000 0.00000 66 4XY 0.00001 -0.00003 0.00000 0.00000 0.00002 67 4XZ 0.00006 0.00018 0.00000 0.00000 0.00000 68 4YZ 0.00001 -0.00013 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00001 0.00000 0.00017 0.00000 70 2S -0.00004 -0.00033 -0.00005 -0.00253 0.00000 71 2PX -0.00006 -0.00116 -0.00014 -0.00349 0.00000 72 2PY -0.00003 -0.00103 -0.00001 -0.00018 0.00000 73 2PZ -0.00020 -0.00634 0.00000 -0.00007 0.00000 74 3S -0.00156 -0.00155 -0.00257 -0.01412 0.00001 75 3PX -0.00137 -0.00404 -0.00231 -0.00926 0.00003 76 3PY -0.00061 -0.00345 -0.00017 -0.00052 0.00003 77 3PZ -0.00519 -0.02720 -0.00007 -0.00033 0.00000 78 4XX 0.00001 0.00008 0.00011 0.00036 0.00000 79 4YY 0.00000 -0.00024 0.00000 0.00015 0.00000 80 4ZZ 0.00001 0.00006 0.00000 0.00012 0.00000 81 4XY 0.00001 -0.00003 0.00002 0.00007 0.00000 82 4XZ 0.00006 0.00018 0.00000 0.00000 0.00000 83 4YZ 0.00001 -0.00013 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.11909 52 7 H 1S 0.00000 0.22295 53 2S -0.00019 0.11009 0.15025 54 8 O 1S 0.00017 0.00000 0.00007 2.07554 55 2S -0.00253 -0.00005 -0.00106 -0.04170 0.50670 56 2PX -0.00349 -0.00011 -0.00200 0.00000 0.00000 57 2PY -0.00018 -0.00004 -0.00111 0.00000 0.00000 58 2PZ -0.00007 -0.00006 -0.00176 0.00000 0.00000 59 3S -0.01412 -0.00200 -0.00490 -0.04052 0.44883 60 3PX -0.00926 -0.00198 -0.00509 0.00000 0.00000 61 3PY -0.00052 -0.00049 -0.00319 0.00000 0.00000 62 3PZ -0.00033 -0.00158 -0.00751 0.00000 0.00000 63 4XX 0.00036 0.00009 0.00058 -0.00060 0.00164 64 4YY 0.00015 0.00000 -0.00024 -0.00043 -0.00421 65 4ZZ 0.00012 0.00000 0.00003 -0.00038 -0.00580 66 4XY 0.00007 0.00003 -0.00002 0.00000 0.00000 67 4XZ 0.00000 0.00003 0.00011 0.00000 0.00000 68 4YZ 0.00000 0.00001 -0.00002 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00007 0.00000 0.00000 70 2S 0.00003 -0.00005 -0.00106 0.00000 0.00000 71 2PX 0.00011 -0.00011 -0.00200 0.00000 0.00000 72 2PY 0.00015 -0.00004 -0.00111 0.00000 -0.00001 73 2PZ 0.00000 -0.00006 -0.00176 0.00000 0.00000 74 3S 0.00003 -0.00201 -0.00490 -0.00001 0.00034 75 3PX 0.00093 -0.00198 -0.00509 0.00000 0.00000 76 3PY 0.00135 -0.00049 -0.00319 0.00003 -0.00064 77 3PZ -0.00001 -0.00158 -0.00751 0.00000 0.00000 78 4XX -0.00001 0.00009 0.00058 0.00000 0.00000 79 4YY 0.00003 0.00000 -0.00024 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00003 0.00000 0.00000 81 4XY 0.00000 0.00003 -0.00002 0.00000 0.00000 82 4XZ 0.00000 0.00003 0.00011 0.00000 0.00000 83 4YZ 0.00000 0.00001 -0.00002 0.00000 0.00000 56 57 58 59 60 56 2PX 0.53915 57 2PY 0.00000 0.66470 58 2PZ 0.00000 0.00000 0.82411 59 3S 0.00000 0.00000 0.00000 0.73077 60 3PX 0.14001 0.00000 0.00000 0.00000 0.14727 61 3PY 0.00000 0.21208 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.29537 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 0.00145 0.00000 64 4YY 0.00000 0.00000 0.00000 -0.01156 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00791 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 70 2S 0.00000 -0.00001 0.00000 0.00034 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 72 2PY 0.00000 -0.00009 0.00000 -0.00118 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00119 0.00000 0.00594 0.00000 75 3PX -0.00002 0.00000 0.00000 0.00000 0.00016 76 3PY 0.00000 -0.00630 0.00000 -0.00578 0.00000 77 3PZ 0.00000 0.00000 0.00041 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YY 0.00000 0.00001 0.00000 -0.00030 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PY 0.27081 62 3PZ 0.00000 0.42625 63 4XX 0.00000 0.00000 0.00097 64 4YY 0.00000 0.00000 -0.00013 0.00295 65 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00070 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00003 0.00000 0.00000 0.00000 0.00000 70 2S -0.00064 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00630 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00000 0.00041 0.00000 0.00000 0.00000 74 3S -0.00579 0.00000 -0.00001 -0.00030 0.00002 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.02568 0.00000 -0.00014 0.00003 0.00004 77 3PZ 0.00000 0.00397 0.00000 0.00000 0.00000 78 4XX -0.00014 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00003 0.00000 0.00000 0.00003 0.00000 80 4ZZ 0.00004 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 0.00002 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00164 67 4XZ 0.00000 0.00061 68 4YZ 0.00000 0.00000 0.00148 69 9 O 1S 0.00000 0.00000 0.00000 2.07554 70 2S 0.00000 0.00000 0.00000 -0.04170 0.50670 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 -0.04052 0.44884 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00164 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00421 80 4ZZ 0.00000 0.00000 0.00000 -0.00038 -0.00580 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 71 72 73 74 75 71 2PX 0.53917 72 2PY 0.00000 0.66466 73 2PZ 0.00000 0.00000 0.82411 74 3S 0.00000 0.00000 0.00000 0.73080 75 3PX 0.14003 0.00000 0.00000 0.00000 0.14730 76 3PY 0.00000 0.21206 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29537 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00144 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01156 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00791 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 76 77 78 79 80 76 3PY 0.27078 77 3PZ 0.00000 0.42625 78 4XX 0.00000 0.00000 0.00097 79 4YY 0.00000 0.00000 -0.00013 0.00295 80 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00070 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 81 82 83 81 4XY 0.00164 82 4XZ 0.00000 0.00061 83 4YZ 0.00000 0.00000 0.00148 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71049 3 2PX 0.67257 4 2PY 0.53053 5 2PZ 0.78002 6 3S 0.45823 7 3PX 0.18293 8 3PY 0.09873 9 3PZ 0.29802 10 4XX 0.00608 11 4YY 0.00370 12 4ZZ 0.00870 13 4XY 0.02469 14 4XZ 0.02008 15 4YZ 0.01139 16 2 C 1S 1.99165 17 2S 0.70769 18 2PX 0.62554 19 2PY 0.77083 20 2PZ 0.64300 21 3S 0.44910 22 3PX 0.11663 23 3PY 0.16230 24 3PZ 0.43842 25 4XX 0.01376 26 4YY 0.00874 27 4ZZ -0.02627 28 4XY 0.02046 29 4XZ 0.00897 30 4YZ 0.00898 31 3 C 1S 1.99165 32 2S 0.70769 33 2PX 0.62556 34 2PY 0.77078 35 2PZ 0.64302 36 3S 0.44911 37 3PX 0.11665 38 3PY 0.16227 39 3PZ 0.43843 40 4XX 0.01377 41 4YY 0.00874 42 4ZZ -0.02627 43 4XY 0.02046 44 4XZ 0.00897 45 4YZ 0.00898 46 4 H 1S 0.53981 47 2S 0.32558 48 5 H 1S 0.52714 49 2S 0.30801 50 6 H 1S 0.52714 51 2S 0.30801 52 7 H 1S 0.53977 53 2S 0.30149 54 8 O 1S 1.99238 55 2S 0.90236 56 2PX 0.81763 57 2PY 0.96238 58 2PZ 1.13056 59 3S 1.00045 60 3PX 0.40388 61 3PY 0.56003 62 3PZ 0.68728 63 4XX 0.01030 64 4YY -0.00009 65 4ZZ -0.01417 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90236 71 2PX 0.81767 72 2PY 0.96234 73 2PZ 1.13055 74 3S 1.00047 75 3PX 0.40392 76 3PY 0.55999 77 3PZ 0.68728 78 4XX 0.01030 79 4YY -0.00008 80 4ZZ -0.01417 81 4XY 0.01075 82 4XZ 0.00485 83 4YZ 0.00407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655149 -0.060715 -0.060717 0.352097 0.006382 0.006381 2 C -0.060715 4.824611 0.629383 0.007490 0.372552 -0.041801 3 C -0.060717 0.629383 4.824627 0.007485 -0.041805 0.372555 4 H 0.352097 0.007490 0.007485 0.673670 -0.000051 -0.000051 5 H 0.006382 0.372552 -0.041805 -0.000051 0.529496 0.000924 6 H 0.006381 -0.041801 0.372555 -0.000051 0.000924 0.529479 7 H 0.370672 0.004580 0.004582 -0.067021 -0.000198 -0.000198 8 O 0.264438 -0.046110 0.249810 -0.054117 0.002674 -0.034819 9 O 0.264410 0.249819 -0.046102 -0.054113 -0.034823 0.002674 7 8 9 1 C 0.370672 0.264438 0.264410 2 C 0.004580 -0.046110 0.249819 3 C 0.004582 0.249810 -0.046102 4 H -0.067021 -0.054117 -0.054113 5 H -0.000198 0.002674 -0.034823 6 H -0.000198 -0.034819 0.002674 7 H 0.593397 -0.032278 -0.032281 8 O -0.032278 8.165747 -0.042680 9 O -0.032281 -0.042680 8.165767 Mulliken charges: 1 1 C 0.201904 2 C 0.060192 3 C 0.060181 4 H 0.134611 5 H 0.164847 6 H 0.164855 7 H 0.158743 8 O -0.472664 9 O -0.472670 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495259 2 C 0.225038 3 C 0.225036 8 O -0.472664 9 O -0.472670 Electronic spatial extent (au): = 296.4226 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5948 Y= 0.0000 Z= 0.3880 Tot= 0.7102 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0496 YY= -30.8550 ZZ= -29.5568 XY= -0.0009 XZ= -0.0995 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7708 YY= -3.0345 ZZ= -1.7363 XY= -0.0009 XZ= -0.0995 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0990 YYY= 0.0025 ZZZ= -0.8357 XYY= -6.3059 XXY= -0.0024 XXZ= -0.3959 XZZ= 3.2719 YZZ= -0.0004 YYZ= 0.3638 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6483 YYYY= -155.0387 ZZZZ= -35.1763 XXXY= 0.0038 XXXZ= -3.0381 YYYX= -0.0025 YYYZ= 0.0003 ZZZX= 0.1113 ZZZY= 0.0001 XXYY= -46.7610 XXZZ= -36.6525 YYZZ= -32.2960 XXYZ= 0.0007 YYXZ= -0.0872 ZZXY= 0.0003 N-N= 1.776668215362D+02 E-N=-9.803393790700D+02 KE= 2.647887106928D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176774 29.026909 2 O -19.176769 29.027121 3 O -10.292825 15.888545 4 O -10.235168 15.873850 5 O -10.234266 15.887495 6 O -1.109349 2.289670 7 O -1.013679 2.786214 8 O -0.769480 1.767389 9 O -0.650082 1.926400 10 O -0.613119 1.765233 11 O -0.539389 1.341781 12 O -0.505188 1.277503 13 O -0.452063 1.631031 14 O -0.441406 1.749991 15 O -0.388727 2.034522 16 O -0.367180 2.411992 17 O -0.352465 1.370630 18 O -0.337705 2.362266 19 O -0.195942 1.975813 20 V 0.037955 1.654320 21 V 0.115651 1.810862 22 V 0.119245 1.063329 23 V 0.130579 1.302408 24 V 0.141157 1.852035 25 V 0.166538 1.457686 26 V 0.166750 1.209425 27 V 0.194718 2.513572 28 V 0.324190 1.770353 29 V 0.391478 2.409704 30 V 0.482858 1.804199 31 V 0.518153 2.098767 32 V 0.533230 2.401398 33 V 0.545205 2.660924 34 V 0.580444 1.856156 35 V 0.604330 2.568120 36 V 0.622946 2.168005 37 V 0.668677 2.012106 38 V 0.729494 2.130074 39 V 0.809706 2.683129 40 V 0.827846 2.796766 41 V 0.832492 2.633829 42 V 0.868411 2.432573 43 V 0.898912 2.691993 44 V 0.960053 3.301493 45 V 1.007028 2.498571 46 V 1.034377 2.497990 47 V 1.057478 3.079527 48 V 1.059646 2.787368 49 V 1.153590 2.737966 50 V 1.213440 2.662501 51 V 1.287015 3.091367 52 V 1.393862 2.491802 53 V 1.441320 2.704896 54 V 1.454431 2.736804 55 V 1.518224 2.852363 56 V 1.571260 2.712089 57 V 1.685386 2.815720 58 V 1.716414 2.747181 59 V 1.861248 3.319305 60 V 1.911260 3.618613 61 V 1.937138 3.621147 62 V 1.979490 3.840430 63 V 1.993343 3.554229 64 V 2.063999 3.604793 65 V 2.142399 3.557162 66 V 2.187382 3.889508 67 V 2.242749 3.531751 68 V 2.267549 3.591472 69 V 2.378035 3.637199 70 V 2.420528 3.728411 71 V 2.522649 3.775895 72 V 2.551385 4.350715 73 V 2.689557 4.423520 74 V 2.715732 4.283897 75 V 2.728574 4.876796 76 V 2.868729 4.609110 77 V 2.904505 4.700124 78 V 3.102708 4.777155 79 V 3.911340 10.626599 80 V 4.029303 11.035550 81 V 4.145995 10.298892 82 V 4.293926 10.139438 83 V 4.337285 10.004319 Total kinetic energy from orbitals= 2.647887106928D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092953 0.000013505 -0.000102582 2 6 -0.000054282 0.000059132 0.000006833 3 6 -0.000029208 -0.000044231 -0.000008787 4 1 -0.000036524 0.000001728 0.000006726 5 1 0.000000981 -0.000001972 -0.000001221 6 1 0.000002049 0.000004771 0.000002532 7 1 0.000032563 -0.000008540 0.000013382 8 8 -0.000000908 0.000009162 0.000038710 9 8 -0.000007624 -0.000033556 0.000044408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102582 RMS 0.000036614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050370 RMS 0.000022903 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01537 0.02290 0.02556 0.02808 0.07630 Eigenvalues --- 0.10019 0.11714 0.12023 0.15982 0.15988 Eigenvalues --- 0.22275 0.23254 0.33249 0.34426 0.36188 Eigenvalues --- 0.36188 0.38377 0.39723 0.44730 0.46931 Eigenvalues --- 0.56696 RFO step: Lambda=-1.45589926D-07 EMin= 1.53705921D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019177 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08617 -0.00001 0.00000 -0.00002 -0.00002 2.08615 R2 2.06617 0.00002 0.00000 0.00004 0.00004 2.06621 R3 2.69843 0.00002 0.00000 0.00004 0.00004 2.69847 R4 2.69850 0.00001 0.00000 0.00003 0.00003 2.69853 R5 2.51348 0.00003 0.00000 0.00006 0.00006 2.51354 R6 2.03789 0.00000 0.00000 -0.00001 -0.00001 2.03788 R7 2.62554 0.00003 0.00000 0.00006 0.00006 2.62561 R8 2.03789 0.00000 0.00000 -0.00001 -0.00001 2.03788 R9 2.62557 0.00004 0.00000 0.00008 0.00008 2.62564 A1 1.93579 0.00000 0.00000 0.00005 0.00005 1.93584 A2 1.91044 -0.00002 0.00000 -0.00035 -0.00035 1.91009 A3 1.91044 -0.00002 0.00000 -0.00038 -0.00038 1.91007 A4 1.91573 0.00003 0.00000 0.00034 0.00034 1.91607 A5 1.91560 0.00005 0.00000 0.00047 0.00047 1.91607 A6 1.87481 -0.00004 0.00000 -0.00015 -0.00015 1.87466 A7 2.31350 0.00001 0.00000 0.00005 0.00005 2.31355 A8 1.92814 -0.00003 0.00000 -0.00011 -0.00011 1.92804 A9 2.04062 0.00002 0.00000 0.00006 0.00006 2.04068 A10 2.31357 0.00000 0.00000 -0.00001 -0.00001 2.31356 A11 1.92806 -0.00001 0.00000 -0.00001 -0.00001 1.92805 A12 2.04063 0.00001 0.00000 0.00002 0.00002 2.04065 A13 1.81608 0.00004 0.00000 0.00017 0.00017 1.81625 A14 1.81603 0.00005 0.00000 0.00023 0.00023 1.81626 D1 1.75519 -0.00003 0.00000 -0.00033 -0.00033 1.75486 D2 -2.39952 -0.00002 0.00000 -0.00028 -0.00028 -2.39980 D3 -0.31760 0.00003 0.00000 0.00039 0.00039 -0.31721 D4 -1.75523 0.00003 0.00000 0.00037 0.00037 -1.75486 D5 2.39956 0.00001 0.00000 0.00026 0.00026 2.39981 D6 0.31755 -0.00003 0.00000 -0.00033 -0.00033 0.31722 D7 0.00019 0.00000 0.00000 -0.00009 -0.00009 0.00010 D8 3.09282 0.00001 0.00000 0.00009 0.00009 3.09291 D9 -3.09270 -0.00001 0.00000 -0.00010 -0.00010 -3.09279 D10 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00002 D11 -0.19853 0.00001 0.00000 0.00014 0.00014 -0.19839 D12 2.98330 0.00001 0.00000 0.00013 0.00013 2.98343 D13 0.19864 -0.00002 0.00000 -0.00027 -0.00027 0.19837 D14 -2.98339 -0.00001 0.00000 -0.00012 -0.00012 -2.98352 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000792 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-7.278521D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4279 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9128 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.46 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.4602 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7634 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7559 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4186 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5539 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.4745 -DE/DX = 0.0 ! ! A9 A(5,2,9) 116.9189 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5578 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.4694 -DE/DX = 0.0 ! ! A12 A(6,3,8) 116.9196 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0538 -DE/DX = 0.0 ! ! A14 A(1,9,2) 104.0509 -DE/DX = 0.0001 ! ! D1 D(4,1,8,3) 100.565 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -137.4822 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -18.197 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -100.5674 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 137.4845 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 18.1944 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0108 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 177.2056 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -177.1985 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) -0.0037 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -11.375 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 170.9302 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 11.3812 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -170.9359 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136856 -0.000189 0.093889 2 6 0 -0.981227 0.665181 0.031553 3 6 0 -0.981463 -0.664897 0.031593 4 1 0 1.534520 -0.000269 1.123731 5 1 0 -1.774454 1.394630 0.072163 6 1 0 -1.774908 -1.394116 0.072095 7 1 0 1.949050 -0.000232 -0.638091 8 8 0 0.313619 -1.151011 -0.098267 9 8 0 0.313981 1.150939 -0.098247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221008 0.000000 3 C 2.221034 1.330078 0.000000 4 H 1.103953 2.822173 2.822174 0.000000 5 H 3.228269 1.078403 2.207291 3.741771 0.000000 6 H 3.228293 2.207324 1.078404 3.741799 2.788746 7 H 1.093368 3.078591 3.078662 1.809931 4.039131 8 O 1.427948 2.234286 1.389391 2.075593 3.296875 9 O 1.427983 1.389379 2.234344 2.075627 2.109499 6 7 8 9 6 H 0.000000 7 H 4.039200 0.000000 8 O 2.109518 2.071313 0.000000 9 O 3.296935 2.071250 2.301950 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 1.136856 -0.000185 0.093889 2 6 0 -0.981230 0.665177 0.031553 3 6 0 -0.981461 -0.664901 0.031593 4 1 0 1.534520 -0.000263 1.123731 5 1 0 -1.774459 1.394623 0.072163 6 1 0 -1.774903 -1.394123 0.072095 7 1 0 1.949050 -0.000225 -0.638091 8 8 0 0.313623 -1.151010 -0.098267 9 8 0 0.313976 1.150940 -0.098247 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9528718 8.5602864 4.5433422 1\1\GINC-CX1-1-10-2\FOpt\RB3LYP\6-31G(d)\C3H4O2\SCAN-USER-1\24-Nov-201 6\0\\# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne pop=full gfprint\\Title Card Required\\0,1\C,1.136856,-0.000189,0.0 93889\C,-0.981227,0.665181,0.031553\C,-0.981463,-0.664897,0.031593\H,1 .53452,-0.000269,1.123731\H,-1.774454,1.39463,0.072163\H,-1.774908,-1. 394116,0.072095\H,1.94905,-0.000232,-0.638091\O,0.313619,-1.151011,-0. 098267\O,0.313981,1.150939,-0.098247\\Version=ES64L-G09RevD.01\State=1 -A\HF=-267.1104791\RMSD=4.615e-09\RMSF=3.661e-05\Dipole=-0.234027,0.00 00112,0.152637\Quadrupole=3.5469906,-2.2560773,-1.2909133,-0.0007264,- 0.0739577,0.0000014\PG=C01 [X(C3H4O2)]\\@ YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 0 minutes 28.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 24 15:13:14 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.136856,-0.000189,0.093889 C,0,-0.981227,0.665181,0.031553 C,0,-0.981463,-0.664897,0.031593 H,0,1.53452,-0.000269,1.123731 H,0,-1.774454,1.39463,0.072163 H,0,-1.774908,-1.394116,0.072095 H,0,1.94905,-0.000232,-0.638091 O,0,0.313619,-1.151011,-0.098267 O,0,0.313981,1.150939,-0.098247 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0934 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4279 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.428 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3301 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0784 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3894 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0784 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3894 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.9128 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.46 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.4602 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.7634 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.7559 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.4186 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 132.5539 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 110.4745 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 116.9189 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 132.5578 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 110.4694 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 116.9196 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 104.0538 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 104.0509 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 100.565 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -137.4822 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -18.197 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -100.5674 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 137.4845 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 18.1944 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0108 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 177.2056 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) -177.1985 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) -0.0037 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) -11.375 calculate D2E/DX2 analytically ! ! D12 D(5,2,9,1) 170.9302 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) 11.3812 calculate D2E/DX2 analytically ! ! D14 D(6,3,8,1) -170.9359 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136856 -0.000189 0.093889 2 6 0 -0.981227 0.665181 0.031553 3 6 0 -0.981463 -0.664897 0.031593 4 1 0 1.534520 -0.000269 1.123731 5 1 0 -1.774454 1.394630 0.072163 6 1 0 -1.774908 -1.394116 0.072095 7 1 0 1.949050 -0.000232 -0.638091 8 8 0 0.313619 -1.151011 -0.098267 9 8 0 0.313981 1.150939 -0.098247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221008 0.000000 3 C 2.221034 1.330078 0.000000 4 H 1.103953 2.822173 2.822174 0.000000 5 H 3.228269 1.078403 2.207291 3.741771 0.000000 6 H 3.228293 2.207324 1.078404 3.741799 2.788746 7 H 1.093368 3.078591 3.078662 1.809931 4.039131 8 O 1.427948 2.234286 1.389391 2.075593 3.296875 9 O 1.427983 1.389379 2.234344 2.075627 2.109499 6 7 8 9 6 H 0.000000 7 H 4.039200 0.000000 8 O 2.109518 2.071313 0.000000 9 O 3.296935 2.071250 2.301950 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 1.136856 -0.000185 0.093889 2 6 0 -0.981230 0.665177 0.031553 3 6 0 -0.981461 -0.664901 0.031593 4 1 0 1.534520 -0.000263 1.123731 5 1 0 -1.774459 1.394623 0.072163 6 1 0 -1.774903 -1.394123 0.072095 7 1 0 1.949050 -0.000225 -0.638091 8 8 0 0.313623 -1.151010 -0.098267 9 8 0 0.313976 1.150940 -0.098247 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9528718 8.5602864 4.5433422 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.148346294969 -0.000349238668 0.177424695809 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 Atom C1 Shell 2 SP 3 bf 2 - 5 2.148346294969 -0.000349238668 0.177424695809 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 Atom C1 Shell 3 SP 1 bf 6 - 9 2.148346294969 -0.000349238668 0.177424695809 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.148346294969 -0.000349238668 0.177424695809 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.854255340563 1.257002434800 0.059626727589 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 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.854255340563 1.257002434800 0.059626727589 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 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.854255340563 1.257002434800 0.059626727589 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.854255340563 1.257002434800 0.059626727589 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.854691643062 -1.256480722274 0.059702316635 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 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.854691643062 -1.256480722274 0.059702316635 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 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.854691643062 -1.256480722274 0.059702316635 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.854691643062 -1.256480722274 0.059702316635 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 2.899822348453 -0.000497524785 2.123544035952 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 2.899822348453 -0.000497524785 2.123544035952 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -3.353242436612 2.635455504028 0.136368505846 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -3.353242436612 2.635455504028 0.136368505846 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -3.354080091382 -2.634510693415 0.136240004469 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -3.354080091382 -2.634510693415 0.136240004469 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.683170522043 -0.000424590287 -1.205817038941 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 3.683170522043 -0.000424590287 -1.205817038941 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 0.592662191768 -2.175093633266 -0.185697518982 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 Atom O8 Shell 22 SP 3 bf 55 - 58 0.592662191768 -2.175093633266 -0.185697518982 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 Atom O8 Shell 23 SP 1 bf 59 - 62 0.592662191768 -2.175093633266 -0.185697518982 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 0.592662191768 -2.175093633266 -0.185697518982 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 0.593329531912 2.174961440930 -0.185659724459 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 Atom O9 Shell 26 SP 3 bf 70 - 73 0.593329531912 2.174961440930 -0.185659724459 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 Atom O9 Shell 27 SP 1 bf 74 - 77 0.593329531912 2.174961440930 -0.185659724459 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 0.593329531912 2.174961440930 -0.185659724459 0.8000000000D+00 0.1000000000D+01 There are 83 symmetry adapted cartesian basis functions of A symmetry. There are 83 symmetry adapted basis functions of A symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 177.6668215362 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 83 RedAO= T EigKep= 2.22D-03 NBF= 83 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 83 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7023057. 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. SCF Done: E(RB3LYP) = -267.110479100 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 83 NBasis= 83 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 83 NOA= 19 NOB= 19 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6983111. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.05D-15 3.33D-09 XBig12= 4.56D+01 5.35D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.05D-15 3.33D-09 XBig12= 1.13D+01 8.87D-01. 27 vectors produced by pass 2 Test12= 4.05D-15 3.33D-09 XBig12= 8.73D-02 8.71D-02. 27 vectors produced by pass 3 Test12= 4.05D-15 3.33D-09 XBig12= 2.61D-04 4.67D-03. 27 vectors produced by pass 4 Test12= 4.05D-15 3.33D-09 XBig12= 5.20D-07 1.62D-04. 18 vectors produced by pass 5 Test12= 4.05D-15 3.33D-09 XBig12= 4.29D-10 3.85D-06. 3 vectors produced by pass 6 Test12= 4.05D-15 3.33D-09 XBig12= 3.52D-13 1.06D-07. 1 vectors produced by pass 7 Test12= 4.05D-15 3.33D-09 XBig12= 2.91D-16 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 157 with 30 vectors. Isotropic polarizability for W= 0.000000 33.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17677 -19.17677 -10.29283 -10.23517 -10.23427 Alpha occ. eigenvalues -- -1.10935 -1.01368 -0.76948 -0.65008 -0.61312 Alpha occ. eigenvalues -- -0.53939 -0.50519 -0.45206 -0.44141 -0.38873 Alpha occ. eigenvalues -- -0.36718 -0.35247 -0.33771 -0.19594 Alpha virt. eigenvalues -- 0.03795 0.11565 0.11925 0.13058 0.14116 Alpha virt. eigenvalues -- 0.16654 0.16675 0.19472 0.32419 0.39148 Alpha virt. eigenvalues -- 0.48286 0.51815 0.53323 0.54521 0.58044 Alpha virt. eigenvalues -- 0.60433 0.62295 0.66868 0.72949 0.80971 Alpha virt. eigenvalues -- 0.82785 0.83249 0.86841 0.89891 0.96005 Alpha virt. eigenvalues -- 1.00703 1.03438 1.05748 1.05965 1.15359 Alpha virt. eigenvalues -- 1.21344 1.28701 1.39386 1.44132 1.45443 Alpha virt. eigenvalues -- 1.51822 1.57126 1.68539 1.71641 1.86125 Alpha virt. eigenvalues -- 1.91126 1.93714 1.97949 1.99334 2.06400 Alpha virt. eigenvalues -- 2.14240 2.18738 2.24275 2.26755 2.37804 Alpha virt. eigenvalues -- 2.42053 2.52265 2.55138 2.68956 2.71573 Alpha virt. eigenvalues -- 2.72857 2.86873 2.90451 3.10271 3.91134 Alpha virt. eigenvalues -- 4.02930 4.14600 4.29393 4.33728 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17677 -19.17677 -10.29283 -10.23517 -10.23427 1 1 C 1S 0.00001 0.00002 0.99304 0.00001 0.00000 2 2S 0.00012 0.00034 0.04864 -0.00046 0.00000 3 2PX -0.00009 -0.00025 -0.00103 -0.00016 0.00000 4 2PY 0.00039 -0.00014 0.00000 0.00000 0.00001 5 2PZ -0.00003 -0.00009 -0.00016 -0.00008 0.00000 6 3S -0.00094 -0.00264 -0.01356 0.00268 0.00000 7 3PX 0.00026 0.00072 0.00058 -0.00191 0.00000 8 3PY -0.00112 0.00040 0.00000 0.00000 0.00029 9 3PZ 0.00012 0.00033 -0.00043 0.00030 0.00000 10 4XX 0.00006 0.00016 -0.00871 0.00026 0.00000 11 4YY 0.00013 0.00035 -0.00873 0.00005 0.00000 12 4ZZ 0.00001 0.00004 -0.00882 -0.00011 0.00000 13 4XY -0.00018 0.00006 0.00000 0.00000 0.00007 14 4XZ 0.00001 0.00004 0.00000 0.00008 0.00000 15 4YZ -0.00006 0.00002 0.00000 0.00000 -0.00003 16 2 C 1S 0.00001 -0.00001 -0.00010 0.70186 -0.70210 17 2S 0.00024 0.00016 -0.00034 0.03427 -0.03497 18 2PX 0.00035 0.00009 0.00006 0.00078 -0.00077 19 2PY 0.00012 0.00010 0.00015 0.00042 0.00010 20 2PZ -0.00004 -0.00002 0.00000 -0.00003 0.00006 21 3S -0.00204 -0.00051 0.00055 -0.00469 0.01147 22 3PX -0.00167 0.00014 0.00114 -0.00018 -0.00014 23 3PY -0.00031 -0.00042 -0.00080 -0.00011 -0.00280 24 3PZ 0.00017 0.00004 0.00001 -0.00005 -0.00001 25 4XX 0.00013 0.00001 0.00018 -0.00652 0.00617 26 4YY 0.00012 -0.00007 -0.00001 -0.00659 0.00628 27 4ZZ 0.00003 -0.00003 -0.00012 -0.00696 0.00680 28 4XY 0.00007 0.00008 -0.00002 0.00002 0.00004 29 4XZ -0.00001 0.00001 0.00001 -0.00005 0.00006 30 4YZ -0.00001 -0.00001 -0.00001 0.00001 0.00001 31 3 C 1S -0.00001 0.00000 -0.00010 0.70176 0.70220 32 2S -0.00008 0.00027 -0.00034 0.03426 0.03497 33 2PX -0.00021 0.00029 0.00006 0.00078 0.00077 34 2PY 0.00003 -0.00015 -0.00015 -0.00042 0.00010 35 2PZ 0.00002 -0.00004 0.00000 -0.00003 -0.00006 36 3S 0.00126 -0.00169 0.00055 -0.00468 -0.01147 37 3PX 0.00138 -0.00094 0.00114 -0.00018 0.00014 38 3PY 0.00003 0.00053 0.00080 0.00011 -0.00280 39 3PZ -0.00011 0.00014 0.00001 -0.00005 0.00001 40 4XX -0.00009 0.00008 0.00018 -0.00652 -0.00617 41 4YY -0.00014 0.00002 -0.00001 -0.00659 -0.00628 42 4ZZ -0.00004 0.00000 -0.00012 -0.00696 -0.00680 43 4XY 0.00000 -0.00011 0.00002 -0.00002 0.00004 44 4XZ 0.00001 0.00000 0.00001 -0.00005 -0.00006 45 4YZ 0.00000 0.00002 0.00001 -0.00001 0.00001 46 4 H 1S 0.00004 0.00012 -0.00007 -0.00024 0.00000 47 2S 0.00000 -0.00001 0.00285 -0.00005 0.00000 48 5 H 1S 0.00003 0.00011 0.00008 -0.00043 0.00031 49 2S -0.00022 0.00020 0.00066 0.00115 -0.00120 50 6 H 1S 0.00005 0.00011 0.00008 -0.00043 -0.00031 51 2S 0.00029 0.00002 0.00066 0.00115 0.00121 52 7 H 1S 0.00006 0.00016 -0.00019 -0.00001 0.00000 53 2S 0.00005 0.00013 0.00236 0.00035 0.00000 54 8 O 1S -0.42510 0.89711 -0.00007 0.00004 -0.00005 55 2S -0.01097 0.02335 0.00000 0.00043 0.00011 56 2PX 0.00014 -0.00026 -0.00010 0.00003 0.00003 57 2PY -0.00040 0.00080 0.00001 0.00007 -0.00003 58 2PZ -0.00006 0.00016 -0.00001 0.00004 -0.00001 59 3S -0.00583 0.01152 0.00123 -0.00178 0.00048 60 3PX 0.00021 -0.00019 0.00058 0.00030 0.00073 61 3PY -0.00012 0.00038 -0.00046 -0.00099 -0.00019 62 3PZ -0.00009 0.00004 0.00001 -0.00034 -0.00005 63 4XX 0.00352 -0.00739 -0.00023 -0.00019 -0.00051 64 4YY 0.00350 -0.00744 -0.00054 0.00014 -0.00013 65 4ZZ 0.00352 -0.00732 0.00010 0.00040 0.00020 66 4XY 0.00002 -0.00001 -0.00024 0.00011 0.00028 67 4XZ -0.00001 -0.00001 -0.00002 0.00005 0.00009 68 4YZ 0.00001 -0.00002 -0.00011 -0.00010 -0.00004 69 9 O 1S 0.89710 0.42511 -0.00007 0.00004 0.00005 70 2S 0.02328 0.01112 0.00000 0.00043 -0.00011 71 2PX -0.00027 -0.00011 -0.00010 0.00003 -0.00003 72 2PY -0.00081 -0.00036 -0.00001 -0.00007 -0.00003 73 2PZ 0.00015 0.00008 -0.00001 0.00004 0.00001 74 3S 0.01180 0.00522 0.00124 -0.00178 -0.00048 75 3PX -0.00028 -0.00001 0.00058 0.00030 -0.00073 76 3PY -0.00034 -0.00022 0.00046 0.00099 -0.00019 77 3PZ 0.00010 -0.00002 0.00001 -0.00034 0.00005 78 4XX -0.00740 -0.00349 -0.00023 -0.00019 0.00051 79 4YY -0.00742 -0.00355 -0.00054 0.00014 0.00013 80 4ZZ -0.00736 -0.00344 0.00010 0.00040 -0.00020 81 4XY 0.00002 -0.00001 0.00024 -0.00011 0.00028 82 4XZ 0.00000 -0.00002 -0.00002 0.00005 -0.00009 83 4YZ 0.00002 0.00001 0.00011 0.00010 -0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -1.10935 -1.01368 -0.76948 -0.65008 -0.61312 1 1 C 1S -0.08252 0.00000 0.11309 -0.12825 0.00000 2 2S 0.15888 0.00000 -0.23776 0.26937 0.00000 3 2PX -0.08472 0.00002 -0.01022 0.08637 -0.00005 4 2PY 0.00001 0.12692 0.00001 0.00000 -0.21809 5 2PZ -0.01569 0.00000 0.01365 0.02183 0.00000 6 3S 0.02884 0.00000 -0.16662 0.25461 0.00000 7 3PX 0.01160 0.00000 -0.01386 0.03059 -0.00001 8 3PY 0.00000 0.00553 0.00000 0.00000 -0.05635 9 3PZ 0.00606 0.00000 -0.00129 0.01578 0.00000 10 4XX 0.00705 -0.00001 0.00798 -0.00235 0.00000 11 4YY 0.00720 0.00001 -0.00380 -0.01342 0.00000 12 4ZZ -0.00951 0.00000 0.00174 0.00544 0.00000 13 4XY 0.00000 -0.02446 0.00000 0.00000 0.01823 14 4XZ 0.00282 0.00000 0.00048 -0.00378 0.00000 15 4YZ 0.00000 -0.00516 0.00000 0.00000 0.00691 16 2 C 1S -0.05891 -0.04450 -0.13165 -0.06782 -0.09895 17 2S 0.10885 0.08522 0.26497 0.13716 0.20541 18 2PX 0.07564 0.07493 -0.00346 -0.11509 -0.00282 19 2PY -0.00970 0.04792 -0.08115 -0.16434 0.14874 20 2PZ -0.00607 -0.00654 -0.00350 0.01958 -0.00551 21 3S 0.03815 -0.01287 0.17512 0.10884 0.17889 22 3PX -0.00536 -0.03691 -0.01209 -0.03221 -0.02017 23 3PY 0.00230 0.02735 -0.00855 -0.02791 0.03955 24 3PZ 0.00109 0.00275 0.00093 0.00668 0.00049 25 4XX 0.01170 0.01444 -0.00542 -0.01369 0.00550 26 4YY -0.00128 -0.00834 0.00771 0.00668 -0.00350 27 4ZZ -0.00926 -0.00680 -0.01406 -0.00432 -0.01076 28 4XY 0.00253 0.00746 -0.00279 -0.01215 -0.00199 29 4XZ -0.00172 -0.00202 -0.00112 0.00267 -0.00224 30 4YZ -0.00059 -0.00085 -0.00018 0.00064 -0.00082 31 3 C 1S -0.05891 0.04450 -0.13165 -0.06783 0.09894 32 2S 0.10884 -0.08521 0.26497 0.13717 -0.20540 33 2PX 0.07564 -0.07491 -0.00343 -0.11504 0.00286 34 2PY 0.00968 0.04794 0.08114 0.16437 0.14876 35 2PZ -0.00607 0.00654 -0.00352 0.01957 0.00553 36 3S 0.03816 0.01287 0.17511 0.10884 -0.17888 37 3PX -0.00535 0.03692 -0.01209 -0.03220 0.02018 38 3PY -0.00229 0.02734 0.00854 0.02791 0.03955 39 3PZ 0.00109 -0.00275 0.00093 0.00668 -0.00049 40 4XX 0.01170 -0.01443 -0.00542 -0.01368 -0.00550 41 4YY -0.00128 0.00833 0.00771 0.00667 0.00350 42 4ZZ -0.00926 0.00680 -0.01406 -0.00432 0.01076 43 4XY -0.00253 0.00746 0.00279 0.01216 -0.00198 44 4XZ -0.00172 0.00202 -0.00111 0.00267 0.00224 45 4YZ 0.00059 -0.00085 0.00018 -0.00065 -0.00082 46 4 H 1S 0.02494 0.00000 -0.06698 0.11631 0.00000 47 2S -0.00168 0.00000 -0.01241 0.03108 0.00000 48 5 H 1S 0.01197 0.01358 0.07131 0.04542 0.12899 49 2S -0.00529 -0.01473 0.01203 0.01172 0.05316 50 6 H 1S 0.01197 -0.01358 0.07131 0.04542 -0.12899 51 2S -0.00528 0.01473 0.01202 0.01171 -0.05316 52 7 H 1S 0.02423 0.00000 -0.07770 0.11914 -0.00001 53 2S 0.00246 0.00000 -0.01670 0.03984 -0.00001 54 8 O 1S -0.13024 0.15216 0.02056 0.07081 -0.02780 55 2S 0.28296 -0.33476 -0.04956 -0.16681 0.06555 56 2PX -0.02427 0.03383 -0.15634 0.11050 0.25314 57 2PY 0.08772 -0.06200 -0.03178 0.08971 0.05710 58 2PZ 0.01464 -0.01592 -0.00376 0.01785 0.00518 59 3S 0.28213 -0.35682 -0.05034 -0.21266 0.08216 60 3PX -0.00836 0.02415 -0.07409 0.04204 0.12092 61 3PY 0.05240 -0.03823 -0.01262 0.05059 0.02368 62 3PZ 0.00753 -0.00901 -0.00103 0.00866 0.00153 63 4XX 0.00331 -0.00484 0.00584 -0.00031 -0.00922 64 4YY 0.00784 0.00003 -0.00573 0.01011 0.00422 65 4ZZ -0.00903 0.00860 -0.00150 -0.00075 0.00040 66 4XY 0.00045 0.00173 -0.01558 0.00323 0.01033 67 4XZ -0.00036 0.00078 -0.00264 0.00075 0.00300 68 4YZ 0.00308 -0.00234 -0.00086 0.00283 0.00084 69 9 O 1S -0.13023 -0.15216 0.02056 0.07081 0.02781 70 2S 0.28294 0.33478 -0.04956 -0.16680 -0.06556 71 2PX -0.02431 -0.03386 -0.15632 0.11049 -0.25312 72 2PY -0.08771 -0.06200 0.03182 -0.08974 0.05716 73 2PZ 0.01463 0.01591 -0.00376 0.01785 -0.00518 74 3S 0.28212 0.35684 -0.05035 -0.21265 -0.08219 75 3PX -0.00837 -0.02417 -0.07408 0.04203 -0.12092 76 3PY -0.05239 -0.03823 0.01264 -0.05060 0.02371 77 3PZ 0.00753 0.00901 -0.00103 0.00866 -0.00153 78 4XX 0.00331 0.00485 0.00584 -0.00032 0.00922 79 4YY 0.00784 -0.00003 -0.00574 0.01012 -0.00423 80 4ZZ -0.00903 -0.00860 -0.00150 -0.00075 -0.00040 81 4XY -0.00045 0.00172 0.01557 -0.00323 0.01033 82 4XZ -0.00036 -0.00078 -0.00264 0.00075 -0.00300 83 4YZ -0.00308 -0.00234 0.00087 -0.00283 0.00084 11 12 13 14 15 O O O O O Eigenvalues -- -0.53939 -0.50519 -0.45206 -0.44141 -0.38873 1 1 C 1S -0.01371 -0.00993 0.00001 -0.02616 -0.04126 2 2S 0.02987 0.01887 -0.00001 0.05365 0.10339 3 2PX 0.21844 -0.02061 -0.00017 0.31797 -0.16309 4 2PY -0.00005 0.00000 -0.21551 -0.00012 0.00008 5 2PZ 0.00333 0.37798 0.00000 -0.00294 -0.05753 6 3S 0.04732 0.03468 -0.00002 0.07001 0.11122 7 3PX 0.07518 -0.01865 -0.00007 0.12324 -0.06826 8 3PY -0.00002 0.00000 -0.09765 -0.00006 0.00003 9 3PZ -0.00750 0.16046 0.00000 -0.00390 -0.02497 10 4XX -0.01355 -0.00286 0.00000 0.01455 0.01271 11 4YY -0.00145 -0.00410 0.00001 -0.03468 -0.01135 12 4ZZ 0.01122 0.00716 -0.00001 0.02050 -0.00411 13 4XY 0.00000 0.00000 0.00968 -0.00001 -0.00001 14 4XZ -0.00620 0.00362 0.00001 -0.00758 0.00344 15 4YZ 0.00000 0.00000 0.00377 0.00000 0.00000 16 2 C 1S -0.01230 0.00418 0.04030 -0.00777 0.01416 17 2S 0.02485 -0.00819 -0.08125 0.02136 -0.03044 18 2PX -0.16328 0.04966 0.24121 0.21594 0.00844 19 2PY 0.22254 0.05594 -0.07568 0.01868 0.31492 20 2PZ 0.00264 0.09568 -0.02998 -0.06320 -0.02045 21 3S 0.05683 -0.00465 -0.12747 0.02074 -0.05033 22 3PX -0.04472 0.01748 0.06860 0.07647 0.01199 23 3PY 0.06616 0.01498 -0.00348 0.00900 0.07162 24 3PZ -0.00054 0.04522 -0.01253 -0.02786 -0.01036 25 4XX -0.00071 0.00463 0.00664 0.00164 0.02055 26 4YY 0.00331 -0.00115 -0.00509 -0.00220 -0.00869 27 4ZZ -0.00007 -0.00140 0.00135 -0.00253 -0.00128 28 4XY 0.00464 0.00249 0.02947 0.00816 -0.01076 29 4XZ -0.00072 0.00903 -0.00320 -0.00413 -0.00239 30 4YZ -0.00019 -0.00244 -0.00325 0.00037 0.00127 31 3 C 1S -0.01230 0.00417 -0.04030 -0.00779 0.01418 32 2S 0.02485 -0.00818 0.08124 0.02140 -0.03048 33 2PX -0.16335 0.04964 -0.24139 0.21574 0.00835 34 2PY -0.22248 -0.05596 -0.07563 -0.01879 -0.31491 35 2PZ 0.00263 0.09567 0.02999 -0.06317 -0.02046 36 3S 0.05685 -0.00462 0.12746 0.02081 -0.05039 37 3PX -0.04474 0.01748 -0.06865 0.07642 0.01198 38 3PY -0.06614 -0.01498 -0.00346 -0.00903 -0.07165 39 3PZ -0.00054 0.04521 0.01254 -0.02785 -0.01037 40 4XX -0.00071 0.00463 -0.00663 0.00163 0.02055 41 4YY 0.00331 -0.00115 0.00507 -0.00219 -0.00869 42 4ZZ -0.00007 -0.00140 -0.00135 -0.00253 -0.00128 43 4XY -0.00464 -0.00249 0.02948 -0.00814 0.01074 44 4XZ -0.00072 0.00903 0.00320 -0.00413 -0.00239 45 4YZ 0.00019 0.00243 -0.00325 -0.00037 -0.00127 46 4 H 1S 0.05170 0.18256 -0.00004 0.09997 -0.01942 47 2S 0.03907 0.11018 -0.00003 0.07004 -0.03698 48 5 H 1S 0.14359 -0.00184 -0.19412 -0.08194 0.13058 49 2S 0.08828 -0.00017 -0.15457 -0.06777 0.13740 50 6 H 1S 0.14359 -0.00183 0.19419 -0.08180 0.13055 51 2S 0.08829 -0.00017 0.15464 -0.06765 0.13738 52 7 H 1S 0.08938 -0.12559 -0.00008 0.17806 0.00046 53 2S 0.05165 -0.07366 -0.00006 0.12812 -0.02088 54 8 O 1S -0.03121 0.00690 0.01715 0.02554 0.04735 55 2S 0.07137 -0.01200 -0.03802 -0.05660 -0.09377 56 2PX 0.00970 -0.06523 0.25794 -0.27510 -0.11606 57 2PY -0.20381 -0.02945 0.03230 -0.03320 0.26751 58 2PZ -0.01501 0.22663 0.03568 -0.05330 -0.00208 59 3S 0.10315 -0.03691 -0.08371 -0.11274 -0.22082 60 3PX 0.01278 -0.03144 0.13223 -0.14909 -0.07858 61 3PY -0.11916 -0.02142 0.00919 -0.01323 0.16496 62 3PZ -0.00684 0.13119 0.01970 -0.03438 -0.00418 63 4XX 0.01154 0.00067 0.00278 0.01065 0.00119 64 4YY -0.01790 -0.00288 0.00194 -0.00277 0.01972 65 4ZZ 0.00382 0.00647 0.00214 0.00013 0.00085 66 4XY 0.01117 -0.00180 0.01114 -0.01098 -0.00025 67 4XZ 0.00060 -0.00139 0.00129 -0.00074 -0.00107 68 4YZ -0.00291 0.01604 0.00145 -0.00363 0.00070 69 9 O 1S -0.03121 0.00690 -0.01716 0.02553 0.04737 70 2S 0.07136 -0.01199 0.03803 -0.05659 -0.09381 71 2PX 0.00973 -0.06522 -0.25774 -0.27531 -0.11611 72 2PY 0.20380 0.02946 0.03229 0.03326 -0.26759 73 2PZ -0.01501 0.22661 -0.03566 -0.05334 -0.00204 74 3S 0.10315 -0.03690 0.08374 -0.11272 -0.22089 75 3PX 0.01280 -0.03143 -0.13212 -0.14920 -0.07861 76 3PY 0.11915 0.02142 0.00919 0.01326 -0.16500 77 3PZ -0.00684 0.13118 -0.01968 -0.03441 -0.00415 78 4XX 0.01153 0.00067 -0.00278 0.01065 0.00119 79 4YY -0.01789 -0.00288 -0.00194 -0.00277 0.01973 80 4ZZ 0.00382 0.00647 -0.00214 0.00012 0.00085 81 4XY -0.01118 0.00180 0.01113 0.01099 0.00026 82 4XZ 0.00060 -0.00140 -0.00129 -0.00073 -0.00107 83 4YZ 0.00290 -0.01604 0.00145 0.00363 -0.00070 16 17 18 19 20 O O O O V Eigenvalues -- -0.36718 -0.35247 -0.33771 -0.19594 0.03795 1 1 C 1S -0.00001 -0.00504 0.00000 -0.00288 0.00000 2 2S 0.00002 0.01102 -0.00001 0.01226 0.00000 3 2PX -0.00004 -0.05663 0.00001 0.00396 -0.00001 4 2PY -0.16436 0.00003 0.09656 0.00000 -0.09809 5 2PZ 0.00000 0.27989 -0.00001 -0.08315 0.00001 6 3S 0.00001 0.02021 -0.00001 -0.00027 -0.00003 7 3PX -0.00001 -0.01019 -0.00001 0.02632 0.00000 8 3PY -0.01633 0.00001 -0.01175 -0.00001 -0.16652 9 3PZ 0.00000 0.07005 0.00000 0.04412 0.00001 10 4XX 0.00001 -0.01145 0.00000 0.00326 0.00000 11 4YY -0.00001 -0.00233 0.00001 0.00886 0.00000 12 4ZZ 0.00000 0.01178 0.00000 -0.01444 0.00000 13 4XY 0.02363 0.00000 -0.01146 0.00000 -0.00324 14 4XZ 0.00000 0.02864 -0.00001 -0.02159 0.00000 15 4YZ -0.01166 0.00000 -0.02438 0.00000 -0.01689 16 2 C 1S 0.02633 0.00453 -0.01816 -0.00158 -0.00201 17 2S -0.05970 -0.01216 0.04303 0.01033 0.00083 18 2PX -0.10208 -0.05360 0.01849 -0.01731 0.02008 19 2PY -0.00206 -0.01183 -0.00192 -0.01261 -0.00979 20 2PZ -0.05882 -0.26654 -0.10460 -0.31060 0.44025 21 3S -0.09641 -0.01572 0.06836 -0.00148 0.04136 22 3PX 0.00205 -0.02357 -0.03593 -0.02432 0.02683 23 3PY 0.04935 -0.00825 -0.03599 0.00129 -0.02523 24 3PZ -0.04989 -0.15785 -0.07655 -0.22847 0.61429 25 4XX -0.01168 -0.00189 0.00590 0.00248 0.00033 26 4YY 0.01044 -0.00031 -0.00764 0.00157 -0.00255 27 4ZZ 0.00418 0.00204 0.00081 -0.00267 0.00128 28 4XY 0.00026 -0.00052 -0.00693 0.00265 -0.00012 29 4XZ -0.00689 -0.00836 -0.01237 0.01464 -0.00729 30 4YZ -0.00543 0.00815 -0.00788 0.01986 0.02408 31 3 C 1S -0.02632 0.00455 0.01816 -0.00157 0.00203 32 2S 0.05969 -0.01220 -0.04302 0.01030 -0.00084 33 2PX 0.10209 -0.05359 -0.01850 -0.01730 -0.02006 34 2PY -0.00218 0.01185 -0.00189 0.01260 -0.00975 35 2PZ 0.05877 -0.26654 0.10463 -0.31061 -0.44024 36 3S 0.09640 -0.01576 -0.06835 -0.00147 -0.04156 37 3PX -0.00203 -0.02355 0.03590 -0.02426 -0.02680 38 3PY 0.04933 0.00825 -0.03600 -0.00124 -0.02515 39 3PZ 0.04986 -0.15785 0.07656 -0.22849 -0.61428 40 4XX 0.01169 -0.00189 -0.00590 0.00248 -0.00032 41 4YY -0.01044 -0.00031 0.00764 0.00157 0.00255 42 4ZZ -0.00418 0.00204 -0.00081 -0.00267 -0.00128 43 4XY 0.00025 0.00052 -0.00692 -0.00265 -0.00011 44 4XZ 0.00688 -0.00836 0.01237 0.01464 0.00730 45 4YZ -0.00543 -0.00815 -0.00788 -0.01986 0.02408 46 4 H 1S 0.00001 0.18227 -0.00001 -0.11641 0.00000 47 2S 0.00001 0.18659 -0.00001 -0.21517 -0.00002 48 5 H 1S 0.01538 0.00849 0.01607 -0.00408 0.00260 49 2S 0.02700 0.01100 0.00272 -0.01326 0.00720 50 6 H 1S -0.01535 0.00848 -0.01608 -0.00407 -0.00256 51 2S -0.02697 0.01099 -0.00273 -0.01322 -0.00704 52 7 H 1S 0.00000 -0.16816 0.00000 0.08315 0.00000 53 2S 0.00000 -0.18191 0.00001 0.12333 0.00002 54 8 O 1S 0.03814 -0.00434 -0.01596 0.00097 0.01295 55 2S -0.07867 0.00599 0.03258 -0.00312 -0.01645 56 2PX -0.07707 0.01729 0.02294 0.01768 -0.02359 57 2PY 0.33245 0.00780 -0.28566 -0.01389 -0.03535 58 2PZ 0.26645 -0.21125 0.34782 0.34485 0.17483 59 3S -0.14268 0.02686 0.04549 0.01221 -0.14194 60 3PX -0.05766 0.00710 0.01727 0.01976 -0.03603 61 3PY 0.21765 0.00857 -0.19579 -0.00312 -0.05445 62 3PZ 0.18409 -0.14055 0.24380 0.28457 0.19508 63 4XX -0.00063 -0.00243 -0.00103 0.00136 0.01002 64 4YY 0.01571 0.00061 -0.01465 -0.00107 0.00209 65 4ZZ 0.00164 -0.00269 0.00718 0.00014 0.00412 66 4XY -0.00807 -0.00027 0.00434 0.00080 0.00041 67 4XZ -0.00510 0.01467 -0.00607 0.00158 0.01668 68 4YZ 0.01350 -0.00730 0.01140 0.00839 0.00450 69 9 O 1S -0.03812 -0.00433 0.01596 0.00097 -0.01295 70 2S 0.07864 0.00598 -0.03257 -0.00313 0.01646 71 2PX 0.07712 0.01731 -0.02298 0.01767 0.02357 72 2PY 0.33236 -0.00787 -0.28563 0.01387 -0.03536 73 2PZ -0.26648 -0.21124 -0.34781 0.34484 -0.17485 74 3S 0.14261 0.02683 -0.04546 0.01224 0.14200 75 3PX 0.05769 0.00711 -0.01730 0.01974 0.03600 76 3PY 0.21759 -0.00861 -0.19577 0.00310 -0.05448 77 3PZ -0.18411 -0.14054 -0.24380 0.28457 -0.19510 78 4XX 0.00063 -0.00243 0.00103 0.00136 -0.01002 79 4YY -0.01570 0.00061 0.01464 -0.00107 -0.00209 80 4ZZ -0.00164 -0.00269 -0.00718 0.00014 -0.00412 81 4XY -0.00807 0.00027 0.00435 -0.00080 0.00042 82 4XZ 0.00510 0.01467 0.00607 0.00158 -0.01668 83 4YZ 0.01350 0.00730 0.01140 -0.00839 0.00451 21 22 23 24 25 V V V V V Eigenvalues -- 0.11565 0.11925 0.13058 0.14116 0.16654 1 1 C 1S 0.00010 -0.10616 -0.04039 -0.03938 0.00070 2 2S -0.00017 0.17967 0.04909 0.05565 -0.00094 3 2PX -0.00025 0.24243 0.19592 -0.10975 0.00315 4 2PY 0.35967 0.00032 0.00000 0.00004 -0.27107 5 2PZ 0.00002 0.04360 0.05585 -0.13653 -0.00726 6 3S -0.00160 1.60393 0.79150 0.39137 -0.00845 7 3PX -0.00067 0.67206 0.57897 -0.37626 0.01026 8 3PY 0.93034 0.00087 0.00003 0.00013 -0.69592 9 3PZ 0.00002 0.13374 0.11521 -0.33723 -0.01884 10 4XX 0.00002 -0.00719 -0.00093 -0.01938 0.00001 11 4YY -0.00001 -0.00704 0.00768 0.00573 0.00013 12 4ZZ 0.00002 -0.01419 -0.01199 0.00740 -0.00004 13 4XY 0.03208 0.00003 0.00000 0.00001 -0.01393 14 4XZ -0.00001 0.00430 0.00127 -0.00326 0.00022 15 4YZ 0.00034 0.00000 0.00000 0.00000 -0.00258 16 2 C 1S -0.06532 -0.01686 0.00442 -0.07058 -0.07565 17 2S 0.14790 0.06281 0.01862 0.09604 0.14794 18 2PX 0.06189 -0.12148 0.28254 0.07472 -0.19510 19 2PY 0.12514 0.06697 -0.09561 0.16719 0.03236 20 2PZ 0.04520 0.03346 -0.00599 -0.02115 -0.02637 21 3S 0.38922 0.24949 -0.38032 1.18908 0.93757 22 3PX -0.21427 -0.34415 0.60524 0.25744 -0.97601 23 3PY 0.56108 0.11935 -0.18982 0.59590 0.25436 24 3PZ 0.08974 0.03943 -0.03570 -0.04344 -0.00894 25 4XX -0.01752 0.00162 -0.01367 -0.02345 -0.00676 26 4YY -0.00018 0.00028 0.01238 0.00863 -0.01788 27 4ZZ 0.00517 -0.00116 0.00391 0.00934 0.00119 28 4XY 0.00287 0.01411 -0.03017 -0.01227 -0.01551 29 4XZ -0.00069 -0.00405 0.00064 0.00478 0.00402 30 4YZ 0.00173 -0.00290 0.00116 0.00244 -0.00040 31 3 C 1S 0.06538 -0.01674 0.00447 -0.07054 0.07576 32 2S -0.14806 0.06254 0.01852 0.09596 -0.14801 33 2PX -0.06175 -0.12162 0.28261 0.07471 0.19533 34 2PY 0.12533 -0.06668 0.09555 -0.16720 0.03289 35 2PZ -0.04523 0.03335 -0.00595 -0.02122 0.02615 36 3S -0.38991 0.24878 -0.38069 1.18875 -0.94336 37 3PX 0.21484 -0.34380 0.60563 0.25764 0.97634 38 3PY 0.56133 -0.11815 0.18991 -0.59576 0.25846 39 3PZ -0.08977 0.03919 -0.03562 -0.04365 0.00982 40 4XX 0.01753 0.00165 -0.01365 -0.02343 0.00680 41 4YY 0.00018 0.00029 0.01237 0.00863 0.01781 42 4ZZ -0.00517 -0.00117 0.00391 0.00933 -0.00134 43 4XY 0.00288 -0.01410 0.03018 0.01227 -0.01559 44 4XZ 0.00069 -0.00405 0.00063 0.00478 -0.00414 45 4YZ 0.00173 0.00291 -0.00116 -0.00244 -0.00065 46 4 H 1S 0.00004 -0.04032 -0.04957 -0.00597 0.00090 47 2S 0.00102 -1.14445 -0.75273 0.32578 0.02473 48 5 H 1S -0.08686 -0.04352 0.06918 -0.01849 -0.01386 49 2S -0.92216 -0.63698 1.00378 -0.82488 -1.41865 50 6 H 1S 0.08693 -0.04335 0.06921 -0.01846 0.01405 51 2S 0.92328 -0.63521 1.00447 -0.82426 1.42429 52 7 H 1S 0.00009 -0.05056 -0.05462 -0.04535 -0.00101 53 2S 0.00147 -1.24415 -0.76922 -0.30019 -0.02296 54 8 O 1S -0.07070 -0.01427 0.02448 0.07260 0.04025 55 2S 0.12164 0.03967 -0.04710 -0.08978 -0.01681 56 2PX 0.04658 -0.08152 0.14944 0.17265 -0.15648 57 2PY 0.11621 0.03183 -0.05053 -0.11513 -0.02469 58 2PZ 0.07606 -0.01444 -0.02464 -0.00154 -0.04272 59 3S 0.74298 0.16948 -0.26525 -0.97074 -0.72298 60 3PX 0.12338 -0.18502 0.19036 0.35716 -0.15480 61 3PY 0.19259 0.10692 -0.08784 -0.25709 -0.20045 62 3PZ 0.11313 -0.01697 -0.02970 -0.01064 -0.08034 63 4XX -0.03854 0.01507 0.01102 0.02756 0.02315 64 4YY -0.00497 0.00359 0.00589 0.01891 0.02115 65 4ZZ -0.01798 -0.00712 0.00001 0.03821 0.02323 66 4XY 0.00352 0.00424 -0.00451 0.01192 0.00568 67 4XZ 0.00048 0.00151 0.00182 0.00007 0.00090 68 4YZ 0.00336 0.00099 0.00070 -0.00464 -0.00300 69 9 O 1S 0.07071 -0.01413 0.02450 0.07261 -0.04101 70 2S -0.12169 0.03944 -0.04713 -0.08981 0.01765 71 2PX -0.04652 -0.08162 0.14948 0.17270 0.15657 72 2PY 0.11631 -0.03157 0.05052 0.11511 -0.02730 73 2PZ -0.07605 -0.01461 -0.02463 -0.00157 0.04582 74 3S -0.74308 0.16796 -0.26535 -0.97072 0.73437 75 3PX -0.12315 -0.18530 0.19036 0.35721 0.15414 76 3PY 0.19285 -0.10647 0.08782 0.25699 -0.20598 77 3PZ -0.11314 -0.01723 -0.02969 -0.01067 0.08714 78 4XX 0.03850 0.01515 0.01103 0.02756 -0.02330 79 4YY 0.00496 0.00361 0.00589 0.01891 -0.02142 80 4ZZ 0.01799 -0.00708 0.00001 0.03821 -0.02369 81 4XY 0.00352 -0.00424 0.00452 -0.01192 0.00576 82 4XZ -0.00048 0.00151 0.00182 0.00007 -0.00103 83 4YZ 0.00336 -0.00098 -0.00070 0.00464 -0.00265 26 27 28 29 30 V V V V V Eigenvalues -- 0.16675 0.19472 0.32419 0.39148 0.48286 1 1 C 1S 0.04149 -0.13072 0.00000 -0.00001 -0.00096 2 2S -0.05537 0.22109 -0.00001 0.00001 0.32410 3 2PX 0.19438 -0.25433 0.00000 -0.00006 -0.47785 4 2PY 0.00442 0.00001 -0.07359 -0.43095 0.00010 5 2PZ -0.44932 -0.17664 0.00000 0.00000 -0.11152 6 3S -0.50119 1.66532 0.00010 0.00011 -0.92640 7 3PX 0.63406 -0.92949 -0.00022 0.00004 1.27740 8 3PY 0.01142 -0.00005 -0.92997 0.43070 -0.00028 9 3PZ -1.16520 -0.48078 -0.00003 -0.00002 0.26139 10 4XX 0.00035 -0.00472 0.00000 -0.00001 0.03389 11 4YY 0.00759 -0.03235 0.00001 0.00000 -0.04314 12 4ZZ -0.00205 0.03334 0.00000 0.00000 -0.00500 13 4XY 0.00023 -0.00001 -0.01158 -0.02532 -0.00002 14 4XZ 0.01378 -0.01231 0.00000 0.00000 0.00933 15 4YZ 0.00004 0.00000 -0.00963 -0.00711 0.00000 16 2 C 1S 0.00444 0.03900 0.00420 -0.11512 0.01419 17 2S -0.00438 -0.09541 0.01417 0.09251 0.25022 18 2PX 0.01299 -0.05146 0.19585 0.25871 -0.30570 19 2PY -0.01935 -0.13818 0.16771 -0.15290 -0.34108 20 2PZ -0.00783 -0.00635 -0.02877 -0.03919 0.00437 21 3S -0.19051 -0.46371 -1.24113 3.34662 -0.08843 22 3PX 0.03176 -0.09422 1.03978 1.40904 0.45683 23 3PY -0.13795 -0.15678 1.81275 -2.40399 0.45836 24 3PZ 0.02482 -0.00385 -0.13877 -0.12427 0.01636 25 4XX 0.00137 -0.00071 -0.01575 0.00264 0.02817 26 4YY -0.00196 0.00199 0.01437 -0.03293 0.07845 27 4ZZ -0.00467 -0.00118 0.01060 0.01511 -0.03009 28 4XY 0.00262 0.01784 0.00566 0.00294 0.00654 29 4XZ -0.00364 0.00242 0.00472 0.00505 -0.01175 30 4YZ 0.00786 -0.00173 -0.00080 -0.00021 -0.00312 31 3 C 1S 0.00200 0.03901 -0.00421 0.11512 0.01421 32 2S 0.00038 -0.09543 -0.01420 -0.09253 0.25023 33 2PX 0.00664 -0.05133 -0.19578 -0.25875 -0.30561 34 2PY 0.01832 0.13819 0.16774 -0.15284 0.34115 35 2PZ -0.00869 -0.00633 0.02878 0.03913 0.00441 36 3S -0.16010 -0.46373 1.24127 -3.34656 -0.08879 37 3PX 0.00013 -0.09379 -1.03911 -1.40994 0.45640 38 3PY 0.12977 0.15690 1.81304 -2.40355 -0.45866 39 3PZ 0.02451 -0.00382 0.13870 0.12445 0.01640 40 4XX 0.00115 -0.00071 0.01575 -0.00264 0.02816 41 4YY -0.00253 0.00200 -0.01438 0.03293 0.07846 42 4ZZ -0.00463 -0.00118 -0.01060 -0.01511 -0.03009 43 4XY -0.00212 -0.01784 0.00565 0.00296 -0.00652 44 4XZ -0.00351 0.00242 -0.00472 -0.00506 -0.01175 45 4YZ -0.00784 0.00172 -0.00079 -0.00022 0.00312 46 4 H 1S 0.05499 0.05061 0.00000 0.00001 -0.07106 47 2S 1.52193 0.09947 -0.00001 -0.00003 -0.08494 48 5 H 1S 0.00624 -0.04758 -0.06642 -0.12516 0.17603 49 2S 0.20268 0.34507 -0.11972 1.25348 -0.00219 50 6 H 1S 0.00581 -0.04759 0.06640 0.12516 0.17608 51 2S 0.15678 0.34542 0.11973 -1.25359 -0.00238 52 7 H 1S -0.06196 0.04898 -0.00001 0.00000 -0.05561 53 2S -1.42772 -0.50957 0.00002 -0.00004 -0.13376 54 8 O 1S -0.02306 0.04052 -0.02881 -0.03847 -0.01635 55 2S 0.02452 -0.04310 0.05433 0.02050 -0.01702 56 2PX 0.00639 -0.22330 -0.27436 -0.20757 -0.11896 57 2PY 0.07555 -0.24310 -0.07961 0.00210 -0.04341 58 2PZ 0.09645 0.01816 -0.01154 -0.00886 -0.02818 59 3S 0.34753 -0.61761 0.41265 0.96223 0.42782 60 3PX -0.01363 -0.39999 -0.70934 -0.35119 0.06556 61 3PY 0.16439 -0.51016 -0.16368 0.36275 0.35253 62 3PZ 0.21145 0.01849 -0.00687 0.04899 0.00760 63 4XX -0.00478 0.00336 0.00262 -0.01162 -0.05195 64 4YY -0.00806 0.01711 -0.01598 0.00418 0.05940 65 4ZZ -0.01404 0.02668 -0.00519 -0.03533 -0.04807 66 4XY -0.00245 0.01047 -0.02303 0.04142 0.04191 67 4XZ -0.00403 -0.00341 0.00007 0.00642 0.01003 68 4YZ -0.01073 -0.00276 -0.00048 0.00679 0.00608 69 9 O 1S -0.02172 0.04049 0.02882 0.03847 -0.01635 70 2S 0.02393 -0.04308 -0.05434 -0.02052 -0.01703 71 2PX 0.00129 -0.22320 0.27435 0.20755 -0.11891 72 2PY -0.07468 0.24315 -0.07968 0.00209 0.04344 73 2PZ 0.09497 0.01818 0.01157 0.00888 -0.02817 74 3S 0.32358 -0.61711 -0.41292 -0.96222 0.42768 75 3PX -0.01873 -0.39979 0.70933 0.35123 0.06555 76 3PY -0.15772 0.51015 -0.16381 0.36274 -0.35252 77 3PZ 0.20866 0.01853 0.00690 -0.04898 0.00760 78 4XX -0.00401 0.00333 -0.00262 0.01164 -0.05197 79 4YY -0.00737 0.01711 0.01599 -0.00421 0.05942 80 4ZZ -0.01327 0.02666 0.00521 0.03533 -0.04806 81 4XY 0.00226 -0.01047 -0.02302 0.04142 -0.04188 82 4XZ -0.00399 -0.00341 -0.00008 -0.00641 0.01003 83 4YZ 0.01082 0.00276 -0.00048 0.00680 -0.00608 31 32 33 34 35 V V V V V Eigenvalues -- 0.51815 0.53323 0.54521 0.58044 0.60433 1 1 C 1S -0.01484 -0.02616 -0.00001 0.01094 0.00000 2 2S 0.22123 0.25650 0.00011 -0.00141 -0.00003 3 2PX -0.31669 -0.59955 -0.00024 -0.07793 0.00000 4 2PY 0.00020 0.00016 -0.85087 0.00004 0.10039 5 2PZ -0.27402 -0.05574 -0.00012 -0.10023 0.00005 6 3S -0.39403 -0.45138 -0.00014 -0.04796 0.00004 7 3PX 0.73003 1.26124 0.00043 0.67230 0.00014 8 3PY -0.00040 -0.00026 1.46743 -0.00013 -0.20979 9 3PZ 0.66269 0.01407 0.00021 0.40329 -0.00007 10 4XX 0.01562 -0.00230 -0.00002 0.04560 -0.00001 11 4YY -0.01951 -0.04071 0.00002 0.02146 0.00002 12 4ZZ -0.01612 -0.00793 0.00000 -0.05207 -0.00001 13 4XY 0.00000 -0.00001 -0.07761 0.00001 -0.03491 14 4XZ -0.03634 0.02861 -0.00001 -0.00019 0.00001 15 4YZ 0.00001 0.00000 -0.01463 0.00000 0.01798 16 2 C 1S -0.02060 -0.03068 0.06290 -0.01917 -0.04426 17 2S -0.06094 0.02906 -0.11622 -0.65837 -0.27249 18 2PX 0.11495 0.23932 -0.15071 -0.21670 -0.50573 19 2PY 0.15359 0.22707 0.09129 -0.05474 -0.48534 20 2PZ -0.54551 0.37112 -0.09346 0.11122 0.05936 21 3S -0.02491 -0.23332 -1.51159 1.15451 1.36327 22 3PX -0.07719 -0.17732 -0.36485 0.53269 1.37069 23 3PY -0.29156 -0.47978 1.17637 0.21464 0.03751 24 3PZ 0.52378 -0.32849 0.17758 -0.13683 -0.15310 25 4XX -0.03443 -0.03566 0.02617 -0.04377 0.04729 26 4YY -0.01512 -0.00405 0.01415 -0.07641 -0.11090 27 4ZZ 0.01130 0.00833 -0.02378 0.01100 0.01626 28 4XY -0.01214 -0.02409 -0.02200 0.09974 0.01203 29 4XZ -0.00896 0.01137 -0.00407 0.00631 -0.00486 30 4YZ 0.02816 -0.02393 0.00064 -0.01792 -0.00128 31 3 C 1S -0.02059 -0.03067 -0.06291 -0.01918 0.04426 32 2S -0.06096 0.02905 0.11618 -0.65851 0.27215 33 2PX 0.11494 0.23921 0.15079 -0.21696 0.50548 34 2PY -0.15363 -0.22719 0.09123 0.05500 -0.48547 35 2PZ -0.54554 0.37113 0.09338 0.11113 -0.05932 36 3S -0.02550 -0.23365 1.51167 1.15485 -1.36263 37 3PX -0.07744 -0.17728 0.36527 0.53327 -1.37050 38 3PY 0.29123 0.47958 1.17628 -0.21505 0.03779 39 3PZ 0.52383 -0.32849 -0.17757 -0.13680 0.15311 40 4XX -0.03442 -0.03564 -0.02620 -0.04379 -0.04730 41 4YY -0.01515 -0.00405 -0.01414 -0.07639 0.11086 42 4ZZ 0.01130 0.00832 0.02379 0.01100 -0.01625 43 4XY 0.01215 0.02410 -0.02202 -0.09975 0.01203 44 4XZ -0.00897 0.01138 0.00408 0.00631 0.00486 45 4YZ -0.02815 0.02392 0.00065 0.01792 -0.00129 46 4 H 1S -0.23101 -0.02404 -0.00005 -0.28546 -0.00004 47 2S -0.21887 -0.08272 -0.00006 -0.18774 0.00000 48 5 H 1S -0.09388 -0.09955 0.14671 -0.39203 -0.23116 49 2S 0.11889 0.20919 -0.59498 0.22598 0.35122 50 6 H 1S -0.09386 -0.09954 -0.14685 -0.39209 0.23096 51 2S 0.11874 0.20906 0.59512 0.22603 -0.35118 52 7 H 1S 0.04922 -0.21242 0.00000 -0.06361 -0.00007 53 2S -0.01952 -0.20803 0.00000 -0.14354 -0.00006 54 8 O 1S 0.00197 0.00462 0.01108 0.01138 -0.00718 55 2S -0.12849 -0.22897 -0.12045 -0.01242 0.00922 56 2PX 0.03268 0.02954 0.02644 -0.07715 0.14164 57 2PY -0.13220 -0.22646 -0.27673 0.22077 -0.12925 58 2PZ -0.12673 0.01849 -0.02022 -0.01355 -0.01044 59 3S 0.55048 0.85046 0.44021 -0.36680 0.67844 60 3PX -0.02487 -0.08495 0.29625 0.26730 -0.30246 61 3PY 0.16221 0.22595 0.01626 -0.12027 0.15579 62 3PZ -0.11688 0.09321 0.05562 -0.05473 0.02194 63 4XX 0.00246 -0.01891 0.03048 -0.05199 0.10968 64 4YY 0.00177 -0.00517 -0.00727 -0.00684 -0.01506 65 4ZZ -0.06644 -0.10195 -0.04603 0.03606 -0.03967 66 4XY 0.00627 0.00981 0.06232 0.04373 -0.04111 67 4XZ 0.01847 -0.01504 0.00840 0.01495 -0.01822 68 4YZ 0.00183 0.01262 0.02279 -0.00162 -0.00041 69 9 O 1S 0.00197 0.00463 -0.01107 0.01137 0.00719 70 2S -0.12850 -0.22899 0.12039 -0.01245 -0.00923 71 2PX 0.03272 0.02962 -0.02654 -0.07714 -0.14173 72 2PY 0.13226 0.22649 -0.27669 -0.22063 -0.12934 73 2PZ -0.12674 0.01848 0.02016 -0.01359 0.01047 74 3S 0.55052 0.85046 -0.44005 -0.36639 -0.67864 75 3PX -0.02477 -0.08498 -0.29621 0.26721 0.30260 76 3PY -0.16220 -0.22592 0.01630 0.12010 0.15581 77 3PZ -0.11686 0.09320 -0.05566 -0.05468 -0.02193 78 4XX 0.00246 -0.01891 -0.03044 -0.05196 -0.10973 79 4YY 0.00178 -0.00516 0.00724 -0.00683 0.01506 80 4ZZ -0.06645 -0.10196 0.04601 0.03603 0.03969 81 4XY -0.00629 -0.00981 0.06230 -0.04371 -0.04110 82 4XZ 0.01847 -0.01504 -0.00839 0.01493 0.01822 83 4YZ -0.00184 -0.01262 0.02278 0.00160 -0.00041 36 37 38 39 40 V V V V V Eigenvalues -- 0.62295 0.66868 0.72949 0.80971 0.82785 1 1 C 1S 0.00000 0.01115 0.01749 -0.06135 -0.00004 2 2S 0.00004 -0.02860 0.34292 -0.08844 0.00021 3 2PX -0.00004 0.16132 0.05696 0.30733 0.00005 4 2PY -0.11730 -0.00004 0.00006 -0.00001 -0.03723 5 2PZ 0.00000 -0.56689 -0.37666 -0.59655 0.00047 6 3S -0.00006 -0.02909 -0.68134 0.39485 -0.00028 7 3PX 0.00001 -0.50406 -0.93852 -0.66249 -0.00027 8 3PY 0.20639 -0.00002 -0.00006 0.00006 0.12227 9 3PZ -0.00003 1.61672 0.82812 1.29684 -0.00105 10 4XX -0.00001 0.05980 -0.06717 -0.07992 -0.00001 11 4YY 0.00001 -0.03237 0.09160 0.02647 0.00007 12 4ZZ 0.00001 -0.02139 0.05834 -0.02270 -0.00007 13 4XY -0.00958 -0.00001 0.00004 0.00001 0.02556 14 4XZ 0.00001 -0.09851 0.01803 0.10293 -0.00008 15 4YZ -0.00103 0.00001 -0.00001 0.00000 -0.01011 16 2 C 1S 0.00900 0.01014 0.00145 0.02340 0.00635 17 2S -0.01096 -0.05451 0.27344 0.07610 -0.02421 18 2PX 0.04151 -0.03519 0.32292 0.09924 0.53857 19 2PY 0.04506 0.05279 -0.25766 -0.03141 -0.66499 20 2PZ 0.74416 0.24684 0.04106 -0.00734 -0.01393 21 3S -0.07564 -0.08089 0.22087 -0.07458 -2.15325 22 3PX -0.05950 0.04226 -0.84508 -0.18020 -2.65828 23 3PY 0.02229 -0.16749 0.91109 0.03413 3.01430 24 3PZ -1.24884 -0.34741 -0.06368 -0.04309 0.13826 25 4XX 0.01183 0.02480 -0.05868 0.07991 0.01621 26 4YY 0.01147 -0.01503 0.05984 0.00324 -0.14547 27 4ZZ -0.01002 -0.00411 -0.00007 -0.03178 0.01306 28 4XY -0.00156 -0.05385 0.04048 0.00284 -0.02276 29 4XZ 0.02086 0.04108 0.02550 0.01951 0.00101 30 4YZ 0.01601 -0.04740 -0.01796 -0.01477 0.00240 31 3 C 1S -0.00899 0.01015 0.00147 0.02340 -0.00634 32 2S 0.01107 -0.05452 0.27338 0.07610 0.02488 33 2PX -0.04138 -0.03528 0.32291 0.09925 -0.53861 34 2PY 0.04514 -0.05306 0.25745 0.03144 -0.66484 35 2PZ -0.74419 0.24674 0.04118 -0.00732 0.01385 36 3S 0.07557 -0.08014 0.22101 -0.07476 2.15221 37 3PX 0.05924 0.04303 -0.84498 -0.18019 2.65892 38 3PY 0.02210 0.16846 -0.91053 -0.03432 3.01358 39 3PZ 1.24888 -0.34723 -0.06400 -0.04310 -0.13823 40 4XX -0.01184 0.02483 -0.05869 0.07992 -0.01616 41 4YY -0.01144 -0.01498 0.05990 0.00323 0.14554 42 4ZZ 0.01001 -0.00413 -0.00009 -0.03178 -0.01309 43 4XY -0.00155 0.05385 -0.04043 -0.00285 -0.02277 44 4XZ -0.02086 0.04108 0.02550 0.01952 -0.00102 45 4YZ 0.01601 0.04738 0.01794 0.01476 0.00241 46 4 H 1S 0.00004 -0.24728 0.33530 -0.04715 -0.00062 47 2S 0.00000 -0.50352 -0.29481 -0.87103 0.00128 48 5 H 1S 0.04117 0.21533 -0.31650 0.16929 0.22079 49 2S -0.03427 -0.08269 -0.53749 -0.21450 -2.23554 50 6 H 1S -0.04119 0.21545 -0.31638 0.16934 -0.22091 51 2S 0.03417 -0.08225 -0.53735 -0.21462 2.23584 52 7 H 1S -0.00003 0.47279 0.07978 -0.83203 -0.00005 53 2S 0.00005 0.47223 1.06143 1.41321 -0.00035 54 8 O 1S 0.00042 -0.00515 -0.00049 0.00623 0.00633 55 2S -0.01623 0.10114 0.09067 -0.21565 0.08085 56 2PX 0.00942 0.03332 0.17484 -0.27845 -0.03163 57 2PY -0.04055 -0.07252 0.12716 0.09477 0.03194 58 2PZ -0.07222 -0.21125 -0.08997 0.01739 -0.00612 59 3S 0.10406 -0.14727 0.04085 0.21615 -0.82399 60 3PX 0.00236 0.01804 -0.13205 0.26404 0.19739 61 3PY 0.02716 0.00360 0.11259 -0.19181 -0.29141 62 3PZ -0.10508 -0.04311 -0.01471 -0.16351 -0.02564 63 4XX 0.01002 0.00789 0.09921 -0.04574 0.01818 64 4YY 0.00123 0.04260 0.00219 -0.09113 -0.02497 65 4ZZ -0.01238 0.03645 -0.01139 -0.06904 0.05123 66 4XY 0.00392 -0.01501 0.03753 -0.00392 0.06509 67 4XZ 0.03174 0.00069 -0.02098 -0.02355 0.00445 68 4YZ -0.02951 0.02708 0.00168 -0.02835 -0.00614 69 9 O 1S -0.00042 -0.00516 -0.00049 0.00623 -0.00632 70 2S 0.01620 0.10109 0.09061 -0.21568 -0.08114 71 2PX -0.00940 0.03336 0.17484 -0.27849 0.03138 72 2PY -0.04052 0.07251 -0.12716 -0.09469 0.03173 73 2PZ 0.07224 -0.21119 -0.08995 0.01737 0.00589 74 3S -0.10385 -0.14688 0.04115 0.21622 0.82451 75 3PX -0.00242 0.01800 -0.13203 0.26407 -0.19735 76 3PY 0.02707 -0.00374 -0.11264 0.19178 -0.29111 77 3PZ 0.10509 -0.04309 -0.01475 -0.16348 0.02600 78 4XX -0.01000 0.00787 0.09920 -0.04574 -0.01815 79 4YY -0.00124 0.04259 0.00220 -0.09114 0.02477 80 4ZZ 0.01235 0.03643 -0.01141 -0.06904 -0.05133 81 4XY 0.00393 0.01503 -0.03757 0.00390 0.06509 82 4XZ -0.03176 0.00068 -0.02098 -0.02353 -0.00442 83 4YZ -0.02950 -0.02708 -0.00168 0.02835 -0.00621 41 42 43 44 45 V V V V V Eigenvalues -- 0.83249 0.86841 0.89891 0.96005 1.00703 1 1 C 1S -0.04746 -0.00782 -0.00225 0.00001 0.00000 2 2S 0.30440 -0.04253 -1.18799 0.00008 -0.00003 3 2PX 0.10115 -0.05379 -0.52539 0.00003 -0.00009 4 2PY -0.00001 0.00001 0.00006 0.15614 -0.20344 5 2PZ 0.53351 0.11418 -0.05690 0.00001 0.00006 6 3S -0.48955 -0.03195 3.12839 -0.00022 0.00010 7 3PX -0.52104 0.26691 0.40063 -0.00004 0.00027 8 3PY 0.00002 -0.00004 -0.00002 -0.45402 0.75045 9 3PZ -1.02687 -0.16549 -0.00771 0.00001 -0.00016 10 4XX -0.00960 0.04727 -0.02260 0.00001 0.00000 11 4YY 0.09515 -0.04509 -0.07211 0.00001 -0.00001 12 4ZZ -0.09129 -0.03440 0.00479 0.00000 0.00000 13 4XY 0.00000 -0.00002 0.00000 -0.01200 0.02777 14 4XZ -0.12761 0.01424 -0.03910 -0.00001 -0.00001 15 4YZ 0.00003 0.00000 0.00000 -0.09391 -0.05542 16 2 C 1S 0.01305 0.01289 0.01299 0.00856 -0.01373 17 2S 0.29186 -0.79423 0.15678 -0.00105 -0.56253 18 2PX 0.20533 0.37642 0.14072 0.05631 0.03270 19 2PY -0.08200 -0.39462 -0.02135 0.05352 0.09200 20 2PZ 0.04658 -0.02552 -0.02132 -0.07353 -0.00349 21 3S -0.24220 1.86016 -0.17519 0.81931 0.58136 22 3PX -0.45724 -0.89788 -0.25934 0.46833 -1.55662 23 3PY 0.22109 1.04951 -0.00538 -0.61601 0.58496 24 3PZ -0.06534 0.08367 0.00715 0.36811 0.25486 25 4XX 0.03535 -0.01498 0.08194 0.07614 -0.15196 26 4YY 0.04100 -0.03558 0.01171 0.01958 -0.01266 27 4ZZ -0.03324 -0.06261 -0.03907 -0.03143 0.02516 28 4XY 0.01479 -0.12525 -0.00834 0.00146 0.06462 29 4XZ -0.00541 -0.01699 0.00239 -0.00914 0.00826 30 4YZ -0.01497 0.01570 -0.00427 0.00998 0.00161 31 3 C 1S 0.01307 0.01288 0.01299 -0.00856 0.01372 32 2S 0.29179 -0.79419 0.15679 0.00101 0.56234 33 2PX 0.20614 0.37637 0.14072 -0.05629 -0.03260 34 2PY 0.08292 0.39431 0.02130 0.05352 0.09203 35 2PZ 0.04657 -0.02544 -0.02133 0.07355 0.00339 36 3S -0.24530 1.86041 -0.17528 -0.81921 -0.58104 37 3PX -0.46111 -0.89774 -0.25935 -0.46851 1.55681 38 3PY -0.22538 -1.04857 0.00545 -0.61585 0.58446 39 3PZ -0.06516 0.08343 0.00718 -0.36808 -0.25471 40 4XX 0.03538 -0.01493 0.08194 -0.07613 0.15198 41 4YY 0.04080 -0.03563 0.01171 -0.01959 0.01261 42 4ZZ -0.03323 -0.06260 -0.03907 0.03144 -0.02515 43 4XY -0.01474 0.12522 0.00831 0.00147 0.06457 44 4XZ -0.00541 -0.01698 0.00239 0.00913 -0.00822 45 4YZ 0.01496 -0.01569 0.00426 0.00997 0.00168 46 4 H 1S -0.85491 -0.03858 0.32512 -0.00001 0.00001 47 2S 1.60222 0.10437 -1.05095 0.00005 0.00004 48 5 H 1S 0.00089 0.37921 0.04409 0.14749 -0.51482 49 2S -0.24188 -1.74026 -0.16156 0.17251 -0.69384 50 6 H 1S 0.00129 0.37899 0.04408 -0.14749 0.51490 51 2S -0.24521 -1.73961 -0.16153 -0.17254 0.69369 52 7 H 1S 0.07612 0.00127 0.46103 0.00003 -0.00002 53 2S -0.31289 -0.19623 -1.33341 0.00000 -0.00019 54 8 O 1S 0.00505 -0.01258 0.00274 -0.00365 0.00779 55 2S -0.18273 -0.04627 -0.23873 0.24161 -0.26683 56 2PX -0.12667 0.01020 -0.09147 0.17253 -0.15114 57 2PY 0.12034 -0.08263 0.30966 -0.14454 0.18782 58 2PZ -0.20025 0.05204 -0.05665 -0.57078 -0.27474 59 3S 0.34467 0.24958 0.15837 -0.33842 0.23472 60 3PX 0.06000 -0.00534 -0.04003 -0.40485 0.52401 61 3PY -0.13043 0.36924 -0.51206 0.30819 -0.43825 62 3PZ 0.27410 -0.02766 0.03233 0.74096 0.35388 63 4XX -0.00382 -0.06654 -0.09797 0.09011 -0.12811 64 4YY -0.09721 0.04622 -0.07668 0.05852 -0.01102 65 4ZZ -0.05774 -0.02471 -0.08006 0.08674 -0.09114 66 4XY 0.00034 -0.02511 -0.06140 0.00177 -0.05100 67 4XZ 0.02846 0.00956 -0.01134 0.04309 0.02047 68 4YZ 0.05017 0.00079 0.00505 -0.01311 0.00969 69 9 O 1S 0.00505 -0.01258 0.00274 0.00365 -0.00779 70 2S -0.18263 -0.04627 -0.23873 -0.24169 0.26688 71 2PX -0.12673 0.01021 -0.09157 -0.17259 0.15114 72 2PY -0.12034 0.08262 -0.30963 -0.14455 0.18781 73 2PZ -0.20026 0.05200 -0.05667 0.57082 0.27484 74 3S 0.34352 0.24959 0.15835 0.33861 -0.23485 75 3PX 0.06033 -0.00540 -0.03983 0.40502 -0.52402 76 3PY 0.13082 -0.36925 0.51207 0.30813 -0.43815 77 3PZ 0.27408 -0.02764 0.03235 -0.74101 -0.35404 78 4XX -0.00379 -0.06653 -0.09794 -0.09014 0.12812 79 4YY -0.09726 0.04623 -0.07671 -0.05853 0.01105 80 4ZZ -0.05767 -0.02471 -0.08006 -0.08678 0.09117 81 4XY -0.00047 0.02516 0.06141 0.00178 -0.05105 82 4XZ 0.02846 0.00956 -0.01133 -0.04309 -0.02048 83 4YZ -0.05017 -0.00079 -0.00504 -0.01310 0.00967 46 47 48 49 50 V V V V V Eigenvalues -- 1.03438 1.05748 1.05965 1.15359 1.21344 1 1 C 1S 0.00000 0.02088 -0.00008 -0.04284 -0.09070 2 2S -0.00009 0.38855 -0.00141 -0.67242 -1.41074 3 2PX 0.00005 0.00069 0.00004 -0.13724 0.16136 4 2PY 0.10853 -0.00042 -0.11983 0.00002 -0.00003 5 2PZ 0.00001 -0.13387 0.00045 -0.04417 -0.06245 6 3S 0.00009 -0.45303 0.00156 1.22934 3.71666 7 3PX -0.00009 -0.37802 0.00131 0.01318 -0.25595 8 3PY -0.67702 -0.00067 -0.09547 -0.00024 0.00016 9 3PZ -0.00020 0.91716 -0.00331 0.51011 0.33874 10 4XX -0.00004 0.10971 -0.00037 -0.29471 -0.01534 11 4YY -0.00002 0.09081 -0.00037 0.04280 -0.03734 12 4ZZ 0.00003 -0.08433 0.00032 0.07008 -0.08682 13 4XY -0.02131 0.00043 0.11219 0.00009 -0.00002 14 4XZ 0.00004 -0.09279 0.00037 -0.18132 0.01879 15 4YZ 0.07689 0.00020 0.04036 0.00003 0.00003 16 2 C 1S -0.02453 0.00440 -0.00705 0.00764 0.01487 17 2S -1.33037 0.16209 -0.03950 -0.00064 0.27928 18 2PX 0.18343 0.05034 -0.17417 0.11268 -0.11420 19 2PY 0.23644 0.03203 -0.17293 -0.09243 -0.11100 20 2PZ -0.01726 0.00179 -0.00415 -0.00336 0.00302 21 3S 6.02015 -0.42499 0.52232 0.79814 -0.97085 22 3PX 0.70747 -0.08604 2.18896 0.05650 -0.85435 23 3PY -2.65797 -0.22248 -0.15875 0.65294 0.23425 24 3PZ -0.13223 0.13042 -0.07698 -0.00108 0.06430 25 4XX -0.07375 0.01576 0.00764 -0.02605 -0.03812 26 4YY 0.04316 0.01312 -0.00013 -0.00062 0.08586 27 4ZZ -0.06350 -0.01235 0.00081 0.03731 -0.08092 28 4XY -0.00836 -0.03353 -0.04436 0.12549 -0.06279 29 4XZ 0.00831 -0.06528 0.00783 -0.01564 0.03512 30 4YZ -0.00366 -0.10632 0.00400 -0.08918 -0.04019 31 3 C 1S 0.02453 0.00447 0.00702 0.00764 0.01487 32 2S 1.33036 0.16331 0.03839 -0.00066 0.27927 33 2PX -0.18340 0.05154 0.17368 0.11274 -0.11418 34 2PY 0.23650 -0.03320 -0.17273 0.09240 0.11104 35 2PZ 0.01729 0.00182 0.00421 -0.00334 0.00304 36 3S -6.02001 -0.43334 -0.51927 0.79782 -0.97081 37 3PX -0.70840 -0.10323 -2.18832 0.05563 -0.85413 38 3PY -2.65789 0.21934 -0.15974 -0.65316 -0.23415 39 3PZ 0.13226 0.13121 0.07588 -0.00112 0.06415 40 4XX 0.07373 0.01576 -0.00779 -0.02614 -0.03807 41 4YY -0.04316 0.01309 0.00006 -0.00055 0.08584 42 4ZZ 0.06351 -0.01232 -0.00072 0.03731 -0.08093 43 4XY -0.00843 0.03318 -0.04460 -0.12547 0.06281 44 4XZ -0.00830 -0.06531 -0.00739 -0.01563 0.03516 45 4YZ -0.00373 0.10637 0.00313 0.08919 0.04016 46 4 H 1S 0.00006 -0.18663 0.00069 -0.09769 -0.44317 47 2S -0.00002 0.01015 -0.00007 -0.49156 -0.69616 48 5 H 1S 0.24666 0.05862 0.52112 -0.06629 -0.18526 49 2S -0.06782 0.07487 0.51976 -0.25850 -0.19409 50 6 H 1S -0.24674 0.05449 -0.52158 -0.06643 -0.18524 51 2S 0.06779 0.07090 -0.52024 -0.25875 -0.19405 52 7 H 1S -0.00004 0.19093 -0.00073 0.15712 -0.32380 53 2S -0.00002 0.44128 -0.00149 -0.33283 -0.38486 54 8 O 1S 0.00357 -0.00188 -0.01061 0.02674 -0.01797 55 2S 0.26499 -0.14242 -0.22029 0.38755 -0.31856 56 2PX 0.11387 0.10271 0.03813 -0.29357 0.35562 57 2PY -0.03176 0.16724 0.45070 -0.26936 -0.17646 58 2PZ 0.12687 0.52956 -0.12040 0.17295 0.03216 59 3S -0.04342 0.41270 1.22996 -1.22324 0.61350 60 3PX -0.55028 -0.21079 -0.45503 0.67732 -1.19359 61 3PY 0.24158 -0.28793 -0.59899 0.40211 0.26059 62 3PZ -0.15792 -0.87377 0.19991 -0.36810 -0.10422 63 4XX 0.15770 -0.04371 -0.03379 0.24612 -0.11463 64 4YY 0.11781 -0.02569 -0.00620 -0.06352 -0.14580 65 4ZZ -0.02228 -0.07507 -0.17347 0.19446 0.01175 66 4XY -0.03208 -0.00602 -0.00600 0.03314 -0.00170 67 4XZ -0.03124 0.07098 -0.00482 0.04447 -0.00212 68 4YZ -0.00977 0.09682 -0.01080 0.05261 -0.01738 69 9 O 1S -0.00357 -0.00181 0.01062 0.02674 -0.01797 70 2S -0.26490 -0.14091 0.22124 0.38743 -0.31859 71 2PX -0.11390 0.10225 -0.03875 -0.29361 0.35572 72 2PY -0.03163 -0.16387 0.45193 0.26951 0.17633 73 2PZ -0.12730 0.53028 0.11633 0.17293 0.03224 74 3S 0.04321 0.40339 -1.23278 -1.22313 0.61365 75 3PX 0.55038 -0.20671 0.45635 0.67765 -1.19386 76 3PY 0.24130 0.28359 -0.60121 -0.40240 -0.26015 77 3PZ 0.15859 -0.87499 -0.19318 -0.36806 -0.10438 78 4XX -0.15769 -0.04357 0.03407 0.24604 -0.11463 79 4YY -0.11778 -0.02572 0.00637 -0.06355 -0.14581 80 4ZZ 0.02232 -0.07373 0.17399 0.19445 0.01174 81 4XY -0.03206 0.00596 -0.00604 -0.03323 0.00170 82 4XZ 0.03120 0.07101 0.00429 0.04445 -0.00207 83 4YZ -0.00971 -0.09692 -0.01004 -0.05262 0.01735 51 52 53 54 55 V V V V V Eigenvalues -- 1.28701 1.39386 1.44132 1.45443 1.51822 1 1 C 1S 0.00000 -0.00458 -0.00996 0.00003 -0.02089 2 2S 0.00004 0.01348 -0.15630 0.00045 -0.26949 3 2PX 0.00000 -0.03166 -0.15661 0.00033 -0.27274 4 2PY 0.16441 -0.00003 -0.00022 -0.08127 0.00003 5 2PZ 0.00000 0.03368 0.12550 -0.00030 -0.06652 6 3S -0.00016 0.16558 1.40433 -0.00341 2.35007 7 3PX 0.00016 0.05725 0.00009 -0.00008 -0.07333 8 3PY 1.07968 -0.00022 -0.00145 -0.55877 0.00002 9 3PZ 0.00009 0.08576 -0.97652 0.00226 -0.16289 10 4XX -0.00008 0.14836 -0.00823 0.00000 -0.31785 11 4YY 0.00006 -0.08048 0.09313 -0.00022 0.34625 12 4ZZ 0.00002 -0.05345 -0.04937 0.00015 0.00961 13 4XY -0.21525 -0.00003 0.00004 0.00296 0.00015 14 4XZ 0.00000 -0.08746 0.07063 -0.00010 -0.05424 15 4YZ 0.24398 0.00010 0.00125 0.50011 -0.00006 16 2 C 1S -0.01141 -0.00032 -0.00406 0.01259 0.00043 17 2S 0.04353 0.01804 -0.12398 0.07595 -0.14071 18 2PX -0.03313 0.04256 0.01108 0.06104 0.04271 19 2PY -0.05151 -0.00900 0.06048 0.07690 0.10018 20 2PZ 0.01599 -0.03517 -0.17003 0.04475 0.06144 21 3S -0.14461 0.20151 -0.07262 -0.51441 -0.73824 22 3PX -0.32464 0.03049 0.29091 0.02272 0.33283 23 3PY -1.14403 0.12984 -0.42732 1.13445 -1.03171 24 3PZ 0.26183 0.06448 0.02049 0.08113 -0.01983 25 4XX -0.08964 0.07959 -0.03063 0.03029 -0.19443 26 4YY 0.01245 -0.00031 -0.00700 -0.02626 0.03084 27 4ZZ 0.02561 -0.07053 0.02326 0.02183 0.10648 28 4XY -0.08637 0.04110 -0.01457 0.01906 0.10390 29 4XZ -0.05957 0.40700 0.23792 -0.21323 -0.01784 30 4YZ -0.01560 0.17040 -0.49206 -0.04385 0.23192 31 3 C 1S 0.01141 -0.00033 -0.00413 -0.01257 0.00044 32 2S -0.04358 0.01797 -0.12462 -0.07544 -0.14068 33 2PX 0.03317 0.04259 0.01081 -0.06105 0.04267 34 2PY -0.05152 0.00903 -0.06008 0.07718 -0.10023 35 2PZ -0.01596 -0.03516 -0.17025 -0.04392 0.06142 36 3S 0.14484 0.20199 -0.06832 0.51476 -0.73855 37 3PX 0.32439 0.03033 0.29126 -0.02362 0.33306 38 3PY -1.14414 -0.12952 0.43320 1.13256 1.03132 39 3PZ -0.26185 0.06444 0.02014 -0.08126 -0.01958 40 4XX 0.08960 0.07958 -0.03078 -0.03017 -0.19443 41 4YY -0.01243 -0.00029 -0.00682 0.02628 0.03088 42 4ZZ -0.02559 -0.07053 0.02313 -0.02191 0.10647 43 4XY -0.08645 -0.04112 0.01464 0.01894 -0.10379 44 4XZ 0.05954 0.40694 0.23908 0.21194 -0.01785 45 4YZ -0.01566 -0.17054 0.49179 -0.04632 -0.23186 46 4 H 1S 0.00001 -0.07183 0.03604 -0.00006 -0.10761 47 2S 0.00000 0.04472 0.23373 -0.00053 -0.31396 48 5 H 1S 0.22325 -0.02992 0.18453 -0.19351 0.50271 49 2S 0.24690 -0.05714 0.18892 -0.26808 0.41174 50 6 H 1S -0.22323 -0.02993 0.18536 0.19274 0.50266 51 2S -0.24692 -0.05718 0.19018 0.26723 0.41169 52 7 H 1S 0.00006 -0.04182 -0.19867 0.00050 -0.13986 53 2S 0.00002 -0.12083 -0.54656 0.00130 -0.37311 54 8 O 1S 0.00252 0.00901 0.02984 -0.00612 0.03078 55 2S 0.16472 0.13278 0.38162 -0.21947 0.29072 56 2PX -0.50387 -0.02077 0.06957 0.24796 0.17673 57 2PY -0.07122 -0.00499 0.11833 0.00598 0.20044 58 2PZ -0.11890 0.09960 -0.09823 -0.05777 -0.01199 59 3S -0.30918 -0.35320 -1.21858 0.37701 -1.04624 60 3PX 1.49617 0.11933 -0.30839 -0.85590 -0.82773 61 3PY 0.36458 -0.01966 -0.58321 -0.17306 -0.85835 62 3PZ 0.27369 -0.32823 0.25740 0.12659 -0.03568 63 4XX 0.13769 -0.00437 0.16415 -0.12081 0.21456 64 4YY -0.00830 0.04725 0.10088 -0.01195 -0.10877 65 4ZZ -0.01504 0.07138 0.06118 -0.02166 0.16747 66 4XY -0.02326 0.00391 0.07521 0.12808 0.22742 67 4XZ -0.14466 -0.31056 -0.00333 -0.31917 -0.00310 68 4YZ -0.11300 0.22490 0.04752 -0.16342 0.00123 69 9 O 1S -0.00252 0.00900 0.02984 0.00598 0.03078 70 2S -0.16462 0.13258 0.38212 0.21769 0.29062 71 2PX 0.50378 -0.02087 0.06833 -0.24824 0.17671 72 2PY -0.07141 0.00506 -0.11819 0.00657 -0.20050 73 2PZ 0.11897 0.09960 -0.09795 0.05821 -0.01200 74 3S 0.30892 -0.35267 -1.21882 -0.37137 -1.04602 75 3PX -1.49580 0.11968 -0.30420 0.85724 -0.82752 76 3PY 0.36509 0.01937 0.58202 -0.17597 0.85858 77 3PZ -0.27383 -0.32823 0.25682 -0.12771 -0.03558 78 4XX -0.13764 -0.00442 0.16445 0.12011 0.21446 79 4YY 0.00833 0.04714 0.10080 0.01141 -0.10868 80 4ZZ 0.01506 0.07137 0.06127 0.02139 0.16743 81 4XY -0.02321 -0.00384 -0.07456 0.12838 -0.22757 82 4XZ 0.14463 -0.31057 -0.00179 0.31922 -0.00312 83 4YZ -0.11308 -0.22487 -0.04830 -0.16323 -0.00111 56 57 58 59 60 V V V V V Eigenvalues -- 1.57126 1.68539 1.71641 1.86125 1.91126 1 1 C 1S 0.00000 -0.00001 -0.06586 -0.01419 -0.00001 2 2S 0.00009 -0.00015 -0.93243 -0.19566 -0.00005 3 2PX 0.00005 0.00002 -0.03545 -0.02580 0.00003 4 2PY 0.03720 0.28932 -0.00004 -0.00003 0.03647 5 2PZ 0.00000 -0.00001 -0.03764 -0.05475 0.00002 6 3S -0.00049 0.00063 3.72727 0.79751 0.00019 7 3PX 0.00004 0.00000 -1.09082 0.10489 -0.00029 8 3PY -0.03791 0.62358 0.00013 0.00000 -0.22849 9 3PZ 0.00011 -0.00003 -0.14736 -0.66367 0.00043 10 4XX 0.00007 -0.00004 0.20490 -0.23734 0.00021 11 4YY -0.00008 0.00009 0.09231 0.26568 -0.00029 12 4ZZ 0.00000 -0.00004 -0.27644 -0.02739 0.00007 13 4XY 0.09268 -0.11305 -0.00001 0.00009 0.25669 14 4XZ -0.00003 -0.00003 0.04640 -0.25248 0.00014 15 4YZ -0.26755 -0.16133 0.00000 0.00005 -0.03020 16 2 C 1S -0.00676 -0.03277 -0.00443 0.00847 -0.01233 17 2S -0.09971 -0.58652 -0.00322 0.18478 -0.10733 18 2PX -0.02030 0.01262 0.05012 -0.14678 -0.06886 19 2PY -0.02345 0.05519 0.05232 -0.05656 -0.27625 20 2PZ 0.10885 -0.00924 0.04938 0.00891 0.00737 21 3S 0.81024 5.05216 0.48677 -0.26130 1.88216 22 3PX 0.43293 2.85643 0.13314 -0.25996 0.98551 23 3PY -0.68727 -2.49036 0.20294 0.13135 -1.39338 24 3PZ -0.14448 -0.16962 -0.08097 0.02589 -0.00508 25 4XX -0.07620 0.02349 0.12835 0.01623 -0.05856 26 4YY 0.01218 0.01798 0.03499 -0.12957 0.07879 27 4ZZ 0.06662 0.04871 -0.20069 0.18737 -0.01476 28 4XY -0.01156 -0.08046 0.01190 -0.50745 0.21159 29 4XZ -0.36640 0.01709 -0.15030 0.02151 0.03004 30 4YZ 0.02536 -0.02195 0.10691 0.06989 -0.08676 31 3 C 1S 0.00676 0.03277 -0.00444 0.00848 0.01233 32 2S 0.09973 0.58650 -0.00333 0.18481 0.10743 33 2PX 0.02031 -0.01258 0.05011 -0.14677 0.06900 34 2PY -0.02342 0.05516 -0.05237 0.05640 -0.27643 35 2PZ -0.10888 0.00921 0.04937 0.00888 -0.00738 36 3S -0.81000 -5.05186 0.48756 -0.26281 -1.88202 37 3PX -0.43322 -2.85709 0.13353 -0.26067 -0.98612 38 3PY -0.68741 -2.48949 -0.20256 -0.13227 -1.39304 39 3PZ 0.14450 0.16970 -0.08106 0.02584 0.00509 40 4XX 0.07626 -0.02350 0.12835 0.01661 0.05823 41 4YY -0.01219 -0.01792 0.03498 -0.12997 -0.07858 42 4ZZ -0.06667 -0.04878 -0.20067 0.18735 0.01479 43 4XY -0.01165 -0.08051 -0.01190 0.50755 0.21139 44 4XZ 0.36649 -0.01692 -0.15032 0.02151 -0.02999 45 4YZ 0.02534 -0.02178 -0.10686 -0.06999 -0.08660 46 4 H 1S 0.00001 -0.00004 -0.19084 0.21814 -0.00024 47 2S 0.00002 -0.00006 -0.34563 0.09369 -0.00011 48 5 H 1S 0.12382 0.24171 -0.13938 -0.37150 0.36519 49 2S 0.24176 1.01629 -0.07867 0.04268 0.43260 50 6 H 1S -0.12392 -0.24168 -0.13933 -0.37174 -0.36506 51 2S -0.24188 -1.01632 -0.07851 0.04241 -0.43275 52 7 H 1S 0.00002 -0.00005 -0.23967 -0.30534 0.00010 53 2S 0.00011 -0.00009 -0.24800 -0.29408 0.00017 54 8 O 1S -0.00075 -0.07908 0.06340 -0.01490 0.00645 55 2S 0.02083 -1.16579 0.85486 0.14105 -0.22876 56 2PX -0.05078 0.00823 0.02985 -0.10328 -0.10188 57 2PY -0.02813 -0.14739 0.02685 0.04786 -0.27249 58 2PZ -0.03080 -0.02076 0.00085 -0.06294 0.00785 59 3S 0.10104 4.02202 -2.94001 -0.04061 0.57098 60 3PX 0.06543 -0.47222 -0.10989 -0.32131 -0.05038 61 3PY 0.11030 1.02966 -0.83726 -0.06886 0.51469 62 3PZ -0.11654 0.16293 -0.10297 0.20226 -0.01159 63 4XX -0.05577 -0.29755 0.35149 -0.07227 -0.45619 64 4YY -0.00841 -0.57167 0.43699 0.04902 0.44302 65 4ZZ 0.06826 0.02683 -0.20701 0.04476 -0.02419 66 4XY -0.01660 0.03017 -0.05162 0.00923 -0.24309 67 4XZ -0.23049 0.00795 0.01360 0.13489 -0.05154 68 4YZ 0.41910 -0.08890 0.04922 0.25426 -0.11800 69 9 O 1S 0.00074 0.07911 0.06338 -0.01489 -0.00645 70 2S -0.02097 1.16617 0.85466 0.14124 0.22903 71 2PX 0.05074 -0.00825 0.02983 -0.10333 0.10166 72 2PY -0.02808 -0.14745 -0.02684 -0.04797 -0.27260 73 2PZ 0.03081 0.02073 0.00087 -0.06292 -0.00775 74 3S -0.10060 -4.02325 -2.93930 -0.04120 -0.57148 75 3PX -0.06514 0.47248 -0.10966 -0.32109 0.05088 76 3PY 0.11003 1.03001 0.83713 0.06928 0.51484 77 3PZ 0.11650 -0.16287 -0.10295 0.20218 0.01131 78 4XX 0.05568 0.29774 0.35152 -0.07197 0.45605 79 4YY 0.00838 0.57177 0.43683 0.04883 -0.44282 80 4ZZ -0.06825 -0.02683 -0.20702 0.04474 0.02426 81 4XY -0.01658 0.03020 0.05159 -0.00941 -0.24343 82 4XZ 0.23056 -0.00805 0.01362 0.13492 0.05139 83 4YZ 0.41902 -0.08896 -0.04912 -0.25430 -0.11777 61 62 63 64 65 V V V V V Eigenvalues -- 1.93714 1.97949 1.99334 2.06400 2.14240 1 1 C 1S -0.05194 -0.00004 -0.03854 -0.02834 -0.03555 2 2S -0.45022 0.00001 -0.05684 0.09911 -0.46969 3 2PX -0.01457 -0.00005 -0.08718 -0.20135 -0.00625 4 2PY 0.00007 0.37172 -0.00027 -0.00004 -0.00004 5 2PZ 0.01558 -0.00010 -0.11891 0.05049 -0.01201 6 3S 1.87956 0.00103 1.18825 0.97627 1.38317 7 3PX -0.72091 0.00017 0.09895 0.08224 -0.89312 8 3PY 0.00016 -0.16594 0.00028 -0.00005 0.00006 9 3PZ 0.63672 -0.00074 -0.81678 0.60650 -0.00940 10 4XX 0.16982 0.00024 0.25362 -0.50256 0.21715 11 4YY -0.34713 -0.00042 -0.39925 -0.02455 0.26930 12 4ZZ 0.18881 0.00019 0.19610 0.56200 -0.49100 13 4XY -0.00008 0.69764 -0.00070 -0.00001 0.00006 14 4XZ 0.23032 -0.00030 -0.36978 0.14524 0.48049 15 4YZ -0.00001 0.15179 -0.00005 -0.00005 -0.00026 16 2 C 1S 0.01719 0.00365 0.00989 0.00637 0.04017 17 2S 0.39598 -0.16358 0.12208 0.15602 0.40489 18 2PX 0.22360 -0.07208 0.14892 -0.00593 0.13921 19 2PY 0.05048 0.15244 -0.09919 -0.17638 -0.22123 20 2PZ 0.01016 -0.01390 -0.02106 0.01810 0.03667 21 3S -0.16981 -0.01533 -0.05412 -0.03555 -0.42498 22 3PX -0.43788 -0.03707 -0.01043 0.07833 -0.40501 23 3PY 0.18229 0.01295 0.10261 0.18894 0.42329 24 3PZ -0.01440 0.01364 -0.05123 0.00474 0.06488 25 4XX -0.43553 0.12225 -0.00120 0.38515 0.05957 26 4YY 0.13251 -0.12710 -0.16453 -0.38897 -0.31272 27 4ZZ 0.29281 -0.03562 0.22592 0.08641 0.39434 28 4XY -0.12008 -0.08715 0.26724 -0.03326 0.17187 29 4XZ 0.02081 0.05426 -0.17545 0.03602 0.22974 30 4YZ 0.02756 0.09922 -0.03856 0.00559 0.10284 31 3 C 1S 0.01718 -0.00364 0.00990 0.00637 0.04019 32 2S 0.39604 0.16374 0.12185 0.15590 0.40532 33 2PX 0.22358 0.07226 0.14886 -0.00591 0.13949 34 2PY -0.05026 0.15268 0.09886 0.17627 0.22121 35 2PZ 0.01017 0.01387 -0.02108 0.01809 0.03662 36 3S -0.16881 0.01526 -0.05451 -0.03574 -0.42643 37 3PX -0.43740 0.03718 -0.01079 0.07812 -0.40572 38 3PY -0.18132 0.01270 -0.10287 -0.18919 -0.42385 39 3PZ -0.01442 -0.01372 -0.05115 0.00475 0.06488 40 4XX -0.43556 -0.12198 -0.00117 0.38531 0.05913 41 4YY 0.13255 0.12666 -0.16458 -0.38906 -0.31259 42 4ZZ 0.29282 0.03592 0.22588 0.08631 0.39473 43 4XY 0.12010 -0.08738 -0.26709 0.03307 -0.17197 44 4XZ 0.02083 -0.05453 -0.17538 0.03602 0.22983 45 4YZ -0.02745 0.09926 0.03853 -0.00564 -0.10312 46 4 H 1S -0.56056 0.00006 0.06978 -0.64506 0.01278 47 2S -0.30044 0.00010 0.11480 -0.19491 -0.07187 48 5 H 1S -0.04105 -0.10267 0.24021 -0.02548 0.16024 49 2S -0.19467 0.00761 -0.11879 -0.00817 -0.27184 50 6 H 1S -0.04076 0.10295 0.23998 -0.02561 0.16032 51 2S -0.19443 -0.00774 -0.11888 -0.00826 -0.27208 52 7 H 1S 0.02396 -0.00065 -0.71820 0.08485 0.30258 53 2S 0.10834 -0.00025 -0.26086 -0.02409 -0.03023 54 8 O 1S -0.00187 0.02012 0.01522 0.01244 0.02608 55 2S 0.50666 -0.22555 0.27003 0.23613 -0.04687 56 2PX -0.18435 -0.22186 0.18441 0.18632 -0.02364 57 2PY 0.13621 -0.20158 0.07870 0.06417 -0.10892 58 2PZ 0.11038 -0.04137 -0.10193 0.09211 0.00987 59 3S -0.96954 0.10341 -0.76629 -0.63013 -0.36143 60 3PX 0.07302 0.30570 -0.23286 -0.29968 -0.19371 61 3PY -0.32696 0.16577 -0.29115 -0.26256 -0.09610 62 3PZ -0.27857 0.06075 0.31415 -0.29124 -0.11470 63 4XX -0.10275 0.10976 -0.08699 0.03186 0.01255 64 4YY 0.20098 0.00707 0.03616 0.08644 0.03407 65 4ZZ 0.13753 -0.16308 0.20712 -0.02578 0.02971 66 4XY -0.00423 0.30879 -0.20409 -0.08703 -0.06864 67 4XZ -0.07242 0.06230 0.06534 -0.12170 0.32111 68 4YZ -0.18030 0.08181 0.27545 -0.21986 0.02670 69 9 O 1S -0.00186 -0.02009 0.01526 0.01243 0.02609 70 2S 0.50659 0.22596 0.26976 0.23612 -0.04712 71 2PX -0.18437 0.22220 0.18405 0.18619 -0.02341 72 2PY -0.13602 -0.20174 -0.07844 -0.06422 0.10902 73 2PZ 0.11039 0.04117 -0.10197 0.09210 0.00981 74 3S -0.96931 -0.10470 -0.76655 -0.63012 -0.36135 75 3PX 0.07300 -0.30624 -0.23234 -0.29941 -0.19375 76 3PY 0.32665 0.16637 0.29107 0.26270 0.09606 77 3PZ -0.27861 -0.06019 0.31418 -0.29120 -0.11454 78 4XX -0.10312 -0.10971 -0.08661 0.03201 0.01273 79 4YY 0.20136 -0.00721 0.03606 0.08628 0.03399 80 4ZZ 0.13754 0.16338 0.20682 -0.02579 0.02954 81 4XY 0.00468 0.30920 0.20359 0.08687 0.06872 82 4XZ -0.07242 -0.06215 0.06526 -0.12161 0.32122 83 4YZ 0.18046 0.08133 -0.27555 0.21986 -0.02706 66 67 68 69 70 V V V V V Eigenvalues -- 2.18738 2.24275 2.26755 2.37804 2.42053 1 1 C 1S 0.00002 0.00000 0.00925 0.00000 0.00092 2 2S 0.00029 0.00021 0.34011 0.00001 0.05662 3 2PX -0.00002 -0.00008 -0.07168 0.00002 -0.06728 4 2PY -0.05792 -0.05000 0.00008 0.03528 -0.00004 5 2PZ 0.00000 0.00000 -0.00984 0.00001 0.01466 6 3S -0.00065 -0.00008 -0.49989 -0.00008 0.05717 7 3PX 0.00055 0.00029 0.45885 0.00009 -0.07813 8 3PY -0.01892 -0.07266 0.00002 0.05350 -0.00003 9 3PZ -0.00002 -0.00029 -0.22536 -0.00011 -0.26009 10 4XX -0.00023 -0.00008 -0.24061 -0.00011 -0.16331 11 4YY -0.00013 -0.00022 -0.21741 -0.00004 -0.03919 12 4ZZ 0.00036 0.00028 0.43894 0.00013 0.19150 13 4XY 0.01643 0.21633 -0.00015 0.02969 -0.00002 14 4XZ -0.00027 -0.00001 0.12155 0.00015 0.83932 15 4YZ -0.29686 -0.55184 0.00039 -0.47551 0.00005 16 2 C 1S -0.03429 0.02781 -0.03122 0.00916 -0.01604 17 2S -0.50208 0.26231 -0.20925 0.07089 -0.04568 18 2PX -0.22695 0.08210 0.01890 0.01901 0.04054 19 2PY 0.04059 0.11509 0.18424 0.06108 0.09129 20 2PZ 0.04536 0.07153 0.05323 -0.09445 -0.05224 21 3S 1.58166 -2.06368 0.40180 -0.66487 0.25019 22 3PX 0.61683 -0.95150 0.29920 -0.32053 0.23820 23 3PY -0.66278 1.02967 -0.21291 0.32766 -0.10020 24 3PZ -0.01246 0.27070 0.08640 -0.34185 -0.10599 25 4XX 0.46791 -0.13535 0.00891 -0.07966 0.07576 26 4YY -0.04616 -0.09883 0.23799 -0.08405 0.03292 27 4ZZ -0.51821 0.23201 -0.36240 0.14353 -0.14115 28 4XY 0.00341 -0.17098 0.05446 -0.03193 -0.00528 29 4XZ -0.11902 0.15241 0.32923 -0.46414 -0.29732 30 4YZ -0.18094 -0.51335 0.12577 0.40410 -0.05149 31 3 C 1S 0.03424 -0.02786 -0.03120 -0.00918 -0.01603 32 2S 0.50164 -0.26264 -0.20919 -0.07091 -0.04558 33 2PX 0.22685 -0.08200 0.01881 -0.01898 0.04058 34 2PY 0.04027 0.11483 -0.18439 0.06100 -0.09137 35 2PZ -0.04536 -0.07150 0.05333 0.09440 -0.05228 36 3S -1.58109 2.06422 0.40014 0.66505 0.24952 37 3PX -0.61653 0.95238 0.29847 0.32076 0.23789 38 3PY -0.66213 1.02981 0.21202 0.32760 0.09977 39 3PZ 0.01248 -0.27069 0.08663 0.34178 -0.10617 40 4XX -0.46789 0.13527 0.00897 0.07966 0.07567 41 4YY 0.04645 0.09921 0.23786 0.08418 0.03282 42 4ZZ 0.51771 -0.23244 -0.36237 -0.14373 -0.14098 43 4XY 0.00374 -0.17107 -0.05418 -0.03188 0.00535 44 4XZ 0.11894 -0.15238 0.32927 0.46409 -0.29769 45 4YZ -0.18095 -0.51346 -0.12532 0.40397 0.05158 46 4 H 1S -0.00007 -0.00011 -0.16165 -0.00011 -0.28752 47 2S 0.00005 0.00013 0.17836 0.00008 0.22981 48 5 H 1S -0.14959 -0.08845 -0.04796 -0.02220 -0.04782 49 2S 0.23147 -0.34676 0.12169 -0.11338 0.11354 50 6 H 1S 0.14941 0.08846 -0.04813 0.02205 -0.04784 51 2S -0.23118 0.34700 0.12144 0.11348 0.11339 52 7 H 1S -0.00019 -0.00015 -0.07645 0.00006 0.39201 53 2S -0.00002 -0.00015 -0.13479 -0.00008 -0.24336 54 8 O 1S -0.01715 0.02014 -0.00557 0.00140 0.01792 55 2S 0.31833 0.10273 0.18754 -0.00302 0.14281 56 2PX -0.21084 0.07287 0.03869 0.01688 -0.00799 57 2PY 0.17040 -0.02814 0.07084 -0.00925 -0.00273 58 2PZ 0.04215 0.00916 0.02045 0.08568 -0.06887 59 3S -0.00504 -0.83179 -0.26792 -0.12354 -0.59462 60 3PX 0.12191 0.15988 0.13549 0.09417 0.19182 61 3PY -0.17186 -0.19214 -0.07260 0.02602 -0.21036 62 3PZ -0.09301 -0.11299 -0.06847 -0.35005 0.27818 63 4XX -0.15159 0.18326 -0.06185 0.10053 -0.06246 64 4YY -0.01253 0.04186 0.03167 0.10583 -0.09663 65 4ZZ 0.22767 -0.16213 0.04360 -0.19992 0.25048 66 4XY 0.12282 0.06016 -0.15124 0.04179 0.05346 67 4XZ -0.07120 -0.29438 0.54285 0.15101 -0.10305 68 4YZ -0.16935 -0.21075 0.04692 -0.44604 0.48475 69 9 O 1S 0.01713 -0.02013 -0.00555 -0.00141 0.01792 70 2S -0.31816 -0.10234 0.18781 0.00311 0.14272 71 2PX 0.21097 -0.07280 0.03865 -0.01689 -0.00796 72 2PY 0.17021 -0.02824 -0.07087 -0.00925 0.00276 73 2PZ -0.04213 -0.00918 0.02050 -0.08574 -0.06881 74 3S 0.00515 0.83098 -0.26897 0.12340 -0.59457 75 3PX -0.12183 -0.15977 0.13577 -0.09403 0.19195 76 3PY -0.17183 -0.19182 0.07284 0.02603 0.21021 77 3PZ 0.09306 0.11302 -0.06871 0.35026 0.27792 78 4XX 0.15159 -0.18336 -0.06172 -0.10061 -0.06234 79 4YY 0.01251 -0.04185 0.03169 -0.10582 -0.09649 80 4ZZ -0.22771 0.16230 0.04355 0.19998 0.25021 81 4XY 0.12278 0.06037 0.15117 0.04180 -0.05349 82 4XZ 0.07112 0.29485 0.54244 -0.15117 -0.10302 83 4YZ -0.16936 -0.21101 -0.04667 -0.44639 -0.48442 71 72 73 74 75 V V V V V Eigenvalues -- 2.52265 2.55138 2.68956 2.71573 2.72857 1 1 C 1S 0.00003 0.07825 0.00001 0.00286 -0.00001 2 2S -0.00013 -0.41753 0.00012 0.13901 -0.00018 3 2PX 0.00021 0.58437 -0.00012 -0.07541 0.00010 4 2PY -0.04053 -0.00004 -0.69554 0.00063 0.16172 5 2PZ 0.00005 0.12399 0.00000 0.00011 -0.00001 6 3S -0.00089 -2.24676 -0.00039 -0.18927 0.00039 7 3PX 0.00033 0.77776 -0.00012 -0.17118 0.00014 8 3PY 0.06873 -0.00018 -0.68737 0.00031 -0.10349 9 3PZ 0.00009 0.20055 -0.00003 -0.09049 0.00015 10 4XX -0.00010 -0.37899 0.00050 0.50840 -0.00063 11 4YY -0.00007 -0.10837 -0.00061 -0.63947 0.00080 12 4ZZ 0.00023 0.64447 0.00012 0.13812 -0.00019 13 4XY -0.03888 0.00007 0.83726 -0.00070 -0.02167 14 4XZ -0.00017 -0.03613 0.00004 0.12564 -0.00016 15 4YZ -0.28233 0.00012 0.13484 -0.00022 -0.05752 16 2 C 1S 0.00312 0.03431 0.01282 0.02299 -0.09732 17 2S 0.02831 -0.31005 -0.05269 -0.16138 0.34200 18 2PX 0.01705 -0.28977 -0.28107 -0.31131 0.28524 19 2PY 0.04717 -0.11970 -0.35860 -0.17635 -0.47365 20 2PZ -0.03135 0.01829 0.01029 0.05463 -0.02987 21 3S -0.29009 -0.48453 -0.91574 -0.48892 3.92997 22 3PX -0.09997 -0.39435 -0.85409 -0.16862 1.19437 23 3PY 0.16691 0.05304 0.11364 -0.18594 -1.77674 24 3PZ 0.04118 0.04278 0.01882 0.01531 -0.09967 25 4XX 0.10997 -0.34803 -0.48216 -0.09571 -0.09488 26 4YY -0.06132 0.14200 0.56439 -0.04723 0.79762 27 4ZZ -0.06473 0.34993 0.07173 0.16868 -0.78957 28 4XY 0.01113 0.05786 -0.14003 -0.32912 -0.19286 29 4XZ 0.42978 0.05416 0.02706 0.07175 -0.07311 30 4YZ 0.58485 -0.01135 0.08887 0.06632 -0.00027 31 3 C 1S -0.00309 0.03432 -0.01281 0.02325 0.09727 32 2S -0.02854 -0.31006 0.05250 -0.16222 -0.34149 33 2PX -0.01729 -0.28978 0.28065 -0.31217 -0.28454 34 2PY 0.04731 0.11974 -0.35851 0.17551 -0.47402 35 2PZ 0.03140 0.01828 -0.01023 0.05471 0.02979 36 3S 0.28969 -0.48479 0.91529 -0.49988 -3.92858 37 3PX 0.09970 -0.39441 0.85401 -0.17231 -1.19454 38 3PY 0.16682 -0.05301 0.11357 0.18122 -1.77693 39 3PZ -0.04112 0.04279 -0.01881 0.01561 0.09973 40 4XX -0.11022 -0.34803 0.48202 -0.09567 0.09505 41 4YY 0.06143 0.14199 -0.56436 -0.04901 -0.79741 42 4ZZ 0.06498 0.34991 -0.07160 0.17074 0.78913 43 4XY 0.01118 -0.05778 -0.14012 0.32883 -0.19410 44 4XZ -0.42944 0.05443 -0.02698 0.07203 0.07295 45 4YZ 0.58494 0.01086 0.08883 -0.06650 -0.00002 46 4 H 1S -0.00001 -0.10867 -0.00003 -0.09384 0.00010 47 2S 0.00007 0.21662 0.00010 0.17230 -0.00025 48 5 H 1S -0.03039 0.13233 -0.06435 -0.04441 -0.23007 49 2S -0.04037 -0.14201 -0.14012 0.09218 0.53389 50 6 H 1S 0.03046 0.13236 0.06431 -0.04391 0.23020 51 2S 0.04027 -0.14202 0.14023 0.09070 -0.53419 52 7 H 1S -0.00004 0.10876 -0.00008 -0.06874 0.00009 53 2S 0.00009 0.14425 0.00012 0.11227 -0.00013 54 8 O 1S -0.00547 -0.06418 0.05744 -0.03950 -0.01297 55 2S 0.01892 -0.85774 0.76611 -0.14530 -0.57316 56 2PX 0.01133 -0.01595 0.03238 0.00938 0.07896 57 2PY 0.01935 -0.06565 0.00865 0.08988 -0.07424 58 2PZ -0.01370 -0.00764 -0.00152 0.00899 -0.00267 59 3S -0.00326 2.79699 -2.48223 0.78279 1.67124 60 3PX 0.04747 -0.12649 0.12842 -0.37645 -0.69060 61 3PY -0.00427 1.16252 -0.95375 -0.06631 0.56440 62 3PZ 0.12068 0.17720 -0.19667 0.06691 0.06323 63 4XX -0.06197 0.06381 -0.14984 0.70044 0.24998 64 4YY 0.03029 0.29859 -0.31536 -0.61020 0.01727 65 4ZZ 0.00497 -0.67380 0.58706 -0.27258 -0.29707 66 4XY 0.01475 0.01184 -0.13519 0.02205 -0.18801 67 4XZ -0.53035 -0.02414 -0.01756 0.05733 -0.06353 68 4YZ -0.00556 0.26756 -0.19588 0.03461 0.02811 69 9 O 1S 0.00541 -0.06418 -0.05748 -0.03941 0.01308 70 2S -0.01958 -0.85764 -0.76635 -0.14314 0.57367 71 2PX -0.01131 -0.01595 -0.03239 0.00919 -0.07899 72 2PY 0.01939 0.06563 0.00860 -0.09006 -0.07401 73 2PZ 0.01371 -0.00765 0.00153 0.00898 0.00264 74 3S 0.00550 2.79679 2.48328 0.77616 -1.67361 75 3PX -0.04759 -0.12674 -0.12894 -0.37478 0.69180 76 3PY -0.00517 -1.16240 -0.95384 0.06876 0.56421 77 3PZ -0.12064 0.17721 0.19668 0.06658 -0.06339 78 4XX 0.06208 0.06373 0.15039 0.69964 -0.25189 79 4YY -0.03012 0.29861 0.31492 -0.61051 -0.01566 80 4ZZ -0.00551 -0.67374 -0.58739 -0.27124 0.29785 81 4XY 0.01470 -0.01178 -0.13520 -0.02264 -0.18793 82 4XZ 0.53043 -0.02455 0.01762 0.05743 0.06336 83 4YZ -0.00577 -0.26746 -0.19587 -0.03441 0.02816 76 77 78 79 80 V V V V V Eigenvalues -- 2.86873 2.90451 3.10271 3.91134 4.02930 1 1 C 1S -0.08230 0.00003 0.00001 -0.11729 -0.00003 2 2S 0.27856 -0.00018 -0.00001 0.91809 0.00021 3 2PX -0.41570 0.00027 -0.00003 0.15528 0.00002 4 2PY 0.00010 0.44427 -0.36160 -0.00003 -0.08488 5 2PZ -0.11549 0.00006 0.00000 0.00839 0.00002 6 3S 2.02448 -0.00076 -0.00021 -1.90431 -0.00003 7 3PX -0.42658 0.00031 -0.00006 0.63097 -0.00006 8 3PY 0.00016 0.54737 -0.63528 -0.00007 -0.56003 9 3PZ -0.14131 0.00004 0.00000 0.28539 -0.00001 10 4XX -0.30031 -0.00008 0.00020 -0.54257 -0.00015 11 4YY 0.66411 -0.00004 -0.00021 -0.37075 -0.00013 12 4ZZ -0.44039 0.00014 0.00006 -0.50829 -0.00013 13 4XY 0.00012 -0.43452 0.49926 0.00004 -0.07863 14 4XZ 0.14659 -0.00013 -0.00001 -0.00289 -0.00002 15 4YZ -0.00008 -0.21887 0.04511 0.00002 -0.06425 16 2 C 1S 0.01502 0.00771 -0.03099 0.08060 -0.04605 17 2S -0.22709 -0.00232 0.22754 -0.53812 0.39535 18 2PX -0.36388 -0.28193 0.28569 0.03231 -0.09514 19 2PY -0.08234 -0.42209 0.23238 0.02004 0.09216 20 2PZ 0.02555 0.03462 -0.03668 -0.01796 0.01300 21 3S -0.66592 -0.18910 0.89132 -0.77018 -2.88311 22 3PX -0.37533 -0.50422 0.87335 -0.35771 -2.01881 23 3PY -0.23548 -0.15245 0.26663 -0.04149 0.96262 24 3PZ 0.02836 0.07133 -0.11522 0.05509 0.14419 25 4XX -0.44628 -0.51250 0.26751 0.37697 -0.26837 26 4YY 0.19199 0.60906 -0.21847 0.30335 -0.30861 27 4ZZ 0.14673 0.00876 -0.17836 0.38125 -0.10343 28 4XY -0.13214 0.48841 0.86600 0.13457 0.05585 29 4XZ 0.03154 0.08115 -0.08341 -0.00039 0.01210 30 4YZ -0.00340 -0.04044 -0.05771 -0.02414 -0.00078 31 3 C 1S 0.01503 -0.00773 0.03098 0.08057 0.04612 32 2S -0.22714 0.00246 -0.22747 -0.53796 -0.39590 33 2PX -0.36369 0.28206 -0.28557 0.03229 0.09519 34 2PY 0.08211 -0.42226 0.23243 -0.02009 0.09210 35 2PZ 0.02556 -0.03464 0.03669 -0.01796 -0.01303 36 3S -0.66599 0.18968 -0.89116 -0.77029 2.88274 37 3PX -0.37497 0.50446 -0.87322 -0.35780 2.01911 38 3PY 0.23550 -0.15280 0.26682 0.04162 0.96212 39 3PZ 0.02836 -0.07136 0.11523 0.05512 -0.14425 40 4XX -0.44584 0.51307 -0.26702 0.37680 0.26871 41 4YY 0.19145 -0.60946 0.21797 0.30326 0.30887 42 4ZZ 0.14679 -0.00890 0.17830 0.38114 0.10371 43 4XY 0.13278 0.48783 0.86615 -0.13454 0.05587 44 4XZ 0.03150 -0.08124 0.08341 -0.00040 -0.01214 45 4YZ 0.00337 -0.04035 -0.05773 0.02415 -0.00080 46 4 H 1S -0.03058 0.00004 0.00000 0.19838 0.00003 47 2S -0.15178 0.00004 0.00002 -0.05283 -0.00001 48 5 H 1S 0.05093 0.21572 0.29969 0.04075 -0.00036 49 2S -0.01763 -0.18769 -0.05986 -0.00283 -0.64082 50 6 H 1S 0.05075 -0.21573 -0.29971 0.04075 0.00033 51 2S -0.01747 0.18766 0.05984 -0.00283 0.64094 52 7 H 1S 0.03980 -0.00002 -0.00002 0.23602 0.00002 53 2S -0.19831 0.00003 0.00004 0.06624 -0.00002 54 8 O 1S 0.00323 -0.02240 -0.01053 -0.36713 0.42082 55 2S 0.06945 0.04802 -0.14337 -0.25903 0.52912 56 2PX 0.04137 -0.02578 -0.04049 0.06485 -0.04942 57 2PY 0.03131 0.02258 0.02666 -0.13829 0.19154 58 2PZ -0.00448 -0.00031 0.01317 -0.01871 0.03215 59 3S -0.21375 0.03797 0.66893 4.17102 -5.43093 60 3PX -1.21277 0.68949 -1.18368 0.02098 0.71361 61 3PY -0.39112 0.06599 -0.21039 0.83424 -0.92894 62 3PZ -0.00461 0.03312 -0.02186 0.08831 -0.18404 63 4XX 0.24512 -0.05892 0.61187 -1.24011 1.20266 64 4YY -0.21641 -0.00321 -0.48635 -1.09505 1.30130 65 4ZZ 0.01974 -0.10167 -0.08143 -1.26997 1.54871 66 4XY -0.86056 0.69724 -0.39110 0.12699 0.13589 67 4XZ -0.20029 0.01726 -0.14477 -0.00328 0.00486 68 4YZ -0.02842 0.00250 -0.07459 0.04516 -0.04284 69 9 O 1S 0.00324 0.02241 0.01053 -0.36706 -0.42087 70 2S 0.06936 -0.04814 0.14331 -0.25898 -0.52919 71 2PX 0.04138 0.02578 0.04050 0.06489 0.04951 72 2PY -0.03131 0.02261 0.02668 0.13825 0.19155 73 2PZ -0.00448 0.00031 -0.01318 -0.01870 -0.03213 74 3S -0.21357 -0.03776 -0.66887 4.17021 5.43157 75 3PX -1.21286 -0.68853 1.18378 0.02082 -0.71388 76 3PY 0.39136 0.06577 -0.21081 -0.83413 -0.92894 77 3PZ -0.00462 -0.03312 0.02192 0.08826 0.18397 78 4XX 0.24554 0.05898 -0.61209 -1.23998 -1.20279 79 4YY -0.21672 0.00322 0.48658 -1.09473 -1.30146 80 4ZZ 0.01976 0.10168 0.08141 -1.26970 -1.54889 81 4XY 0.86079 0.69662 -0.39088 -0.12696 0.13581 82 4XZ -0.20019 -0.01713 0.14471 -0.00329 -0.00484 83 4YZ 0.02844 0.00250 -0.07464 -0.04514 -0.04282 81 82 83 V V V Eigenvalues -- 4.14600 4.29393 4.33728 1 1 C 1S 0.07114 -0.46887 0.00004 2 2S -0.17040 2.70203 -0.00022 3 2PX 0.06474 0.18378 0.00000 4 2PY -0.00002 -0.00001 0.01413 5 2PZ 0.01265 0.03329 0.00000 6 3S -1.48241 2.30847 -0.00037 7 3PX 0.52458 -0.00003 0.00009 8 3PY -0.00014 0.00008 0.22896 9 3PZ -0.01549 0.06650 0.00002 10 4XX 0.12123 -1.89157 0.00016 11 4YY 0.27261 -2.03357 0.00017 12 4ZZ 0.24228 -1.77145 0.00015 13 4XY 0.00002 -0.00004 0.01482 14 4XZ -0.01446 -0.03121 0.00000 15 4YZ 0.00000 0.00000 0.00552 16 2 C 1S -0.31723 -0.04721 -0.33210 17 2S 2.06903 0.45062 1.96098 18 2PX -0.13557 -0.02798 -0.15456 19 2PY -0.13851 -0.04828 0.29139 20 2PZ 0.00259 0.00320 0.01756 21 3S 0.41065 0.22383 1.80486 22 3PX -0.14018 -0.10721 -0.08842 23 3PY -0.05811 0.20414 -0.38901 24 3PZ 0.03321 -0.01247 0.00845 25 4XX -1.34221 -0.29561 -1.44380 26 4YY -1.18792 -0.22557 -1.67825 27 4ZZ -1.18052 -0.19349 -1.19451 28 4XY 0.00526 -0.00648 -0.07185 29 4XZ 0.02114 -0.00314 0.03002 30 4YZ -0.01002 0.00644 0.00993 31 3 C 1S -0.31725 -0.04716 0.33209 32 2S 2.06906 0.45031 -1.96097 33 2PX -0.13551 -0.02795 0.15464 34 2PY 0.13855 0.04834 0.29135 35 2PZ 0.00259 0.00320 -0.01760 36 3S 0.41161 0.22329 -1.80494 37 3PX -0.13956 -0.10741 0.08825 38 3PY 0.05851 -0.20427 -0.38898 39 3PZ 0.03316 -0.01250 -0.00839 40 4XX -1.34223 -0.29539 1.44374 41 4YY -1.18795 -0.22529 1.67826 42 4ZZ -1.18059 -0.19328 1.19449 43 4XY -0.00520 0.00649 -0.07174 44 4XZ 0.02113 -0.00315 -0.03002 45 4YZ 0.00999 -0.00645 0.00992 46 4 H 1S 0.08875 0.08962 0.00000 47 2S 0.12235 -0.55712 0.00005 48 5 H 1S 0.20179 -0.00023 0.14230 49 2S -0.25729 -0.16100 -0.31132 50 6 H 1S 0.20181 -0.00025 -0.14229 51 2S -0.25709 -0.16100 0.31133 52 7 H 1S 0.04426 0.11001 0.00000 53 2S 0.05785 -0.50551 0.00006 54 8 O 1S -0.13346 0.08029 -0.05855 55 2S -0.21218 -0.05064 0.05032 56 2PX -0.04718 0.02177 0.05286 57 2PY -0.03995 0.07436 -0.05504 58 2PZ -0.01446 0.01531 -0.01404 59 3S 1.81074 -0.90306 0.59506 60 3PX -0.17624 0.04243 0.28515 61 3PY 0.43661 0.11259 0.01746 62 3PZ 0.11121 0.00723 0.00671 63 4XX -0.22170 0.37326 -0.46181 64 4YY -0.41734 0.50524 -0.22250 65 4ZZ -0.50757 0.18935 -0.12066 66 4XY -0.09026 0.17537 0.14764 67 4XZ -0.03622 0.02681 0.04934 68 4YZ 0.04452 0.06158 -0.00910 69 9 O 1S -0.13356 0.08033 0.05850 70 2S -0.21231 -0.05061 -0.05037 71 2PX -0.04716 0.02171 -0.05288 72 2PY 0.03999 -0.07438 -0.05500 73 2PZ -0.01447 0.01531 0.01403 74 3S 1.81199 -0.90360 -0.59440 75 3PX -0.17656 0.04238 -0.28518 76 3PY -0.43679 -0.11249 0.01745 77 3PZ 0.11122 0.00719 -0.00671 78 4XX -0.22192 0.37331 0.46174 79 4YY -0.41767 0.50546 0.22224 80 4ZZ -0.50790 0.18948 0.12049 81 4XY 0.09023 -0.17530 0.14759 82 4XZ -0.03622 0.02677 -0.04934 83 4YZ -0.04451 -0.06157 -0.00908 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.04976 2 2S -0.06519 0.34357 3 2PX -0.02073 0.03589 0.38763 4 2PY 0.00000 -0.00001 -0.00001 0.29291 5 2PZ -0.00527 0.00665 -0.02344 0.00000 0.46473 6 3S -0.14971 0.25932 0.06773 0.00000 0.03035 7 3PX -0.01429 0.03013 0.13922 -0.00001 -0.01596 8 3PY 0.00000 0.00000 -0.00001 0.07117 0.00000 9 3PZ -0.00788 0.01365 -0.01009 0.00000 0.15648 10 4XX -0.01734 -0.00057 -0.00112 -0.00001 -0.01086 11 4YY -0.01310 -0.01013 -0.02193 0.00001 -0.00529 12 4ZZ -0.01816 0.00042 0.02007 0.00000 0.01542 13 4XY 0.00000 0.00000 -0.00001 -0.02831 0.00000 14 4XZ 0.00066 -0.00160 -0.01336 0.00000 0.02173 15 4YZ 0.00000 0.00000 0.00000 -0.00682 0.00000 16 2 C 1S -0.00337 0.00827 -0.01491 0.00232 -0.00053 17 2S 0.00706 -0.02042 0.03601 -0.00502 -0.00137 18 2PX 0.00851 -0.02090 0.03443 -0.04663 -0.00041 19 2PY -0.00828 0.02894 -0.01976 -0.01976 -0.00618 20 2PZ 0.00267 -0.01045 -0.00409 0.01280 -0.02153 21 3S 0.00826 -0.01780 0.06519 0.01852 0.00232 22 3PX 0.00494 -0.00564 0.02250 -0.03777 0.00037 23 3PY -0.00516 0.00983 0.00655 -0.03198 -0.00288 24 3PZ 0.00267 -0.00904 0.00059 0.00750 -0.01455 25 4XX -0.00114 0.00352 -0.01016 0.00339 -0.00146 26 4YY 0.00098 -0.00231 0.00419 -0.00330 0.00028 27 4ZZ -0.00053 0.00080 -0.00030 0.00116 0.00041 28 4XY 0.00231 -0.00534 0.00822 -0.01137 0.00168 29 4XZ -0.00038 0.00096 -0.00070 0.00172 0.00014 30 4YZ -0.00039 0.00111 -0.00072 0.00181 -0.00069 31 3 C 1S -0.00337 0.00827 -0.01491 -0.00232 -0.00053 32 2S 0.00706 -0.02043 0.03601 0.00501 -0.00137 33 2PX 0.00851 -0.02091 0.03445 0.04662 -0.00040 34 2PY 0.00828 -0.02893 0.01974 -0.01979 0.00618 35 2PZ 0.00267 -0.01045 -0.00409 -0.01280 -0.02153 36 3S 0.00826 -0.01780 0.06519 -0.01855 0.00232 37 3PX 0.00494 -0.00564 0.02251 0.03775 0.00037 38 3PY 0.00516 -0.00982 -0.00656 -0.03199 0.00288 39 3PZ 0.00267 -0.00904 0.00058 -0.00750 -0.01455 40 4XX -0.00114 0.00352 -0.01017 -0.00339 -0.00146 41 4YY 0.00098 -0.00232 0.00420 0.00331 0.00028 42 4ZZ -0.00053 0.00080 -0.00030 -0.00116 0.00041 43 4XY -0.00230 0.00534 -0.00822 -0.01137 -0.00168 44 4XZ -0.00038 0.00096 -0.00070 -0.00172 0.00014 45 4YZ 0.00039 -0.00111 0.00072 0.00181 0.00069 46 4 H 1S -0.05907 0.12028 0.08064 -0.00002 0.26386 47 2S -0.00935 0.02759 0.05220 -0.00001 0.22870 48 5 H 1S -0.00780 0.02118 -0.02848 0.02893 -0.00599 49 2S -0.00835 0.02530 -0.04798 0.03138 -0.00559 50 6 H 1S -0.00780 0.02118 -0.02848 -0.02892 -0.00599 51 2S -0.00835 0.02530 -0.04798 -0.03136 -0.00559 52 7 H 1S -0.06061 0.12695 0.19508 -0.00002 -0.20109 53 2S -0.01353 0.03917 0.14228 -0.00002 -0.17483 54 8 O 1S 0.00339 -0.00165 0.02088 0.02715 0.00443 55 2S -0.00618 0.00204 -0.05019 -0.06505 -0.01112 56 2PX -0.03516 0.07156 -0.10569 -0.18320 -0.02622 57 2PY -0.05884 0.12963 -0.19596 -0.21894 -0.04723 58 2PZ -0.00885 0.02137 -0.02181 -0.04210 -0.00361 59 3S 0.02074 -0.05295 -0.03953 -0.03467 -0.00766 60 3PX -0.01063 0.02325 -0.05281 -0.08130 -0.01300 61 3PY -0.03469 0.07475 -0.11430 -0.13331 -0.03035 62 3PZ -0.00418 0.01142 -0.01050 -0.02488 -0.02608 63 4XX -0.00057 0.00016 0.01095 0.00161 -0.00116 64 4YY -0.00719 0.01320 -0.01543 -0.01065 -0.00399 65 4ZZ 0.00126 -0.00195 0.00294 0.00194 0.00350 66 4XY -0.00457 0.00865 -0.00111 -0.00538 -0.00178 67 4XZ -0.00079 0.00159 -0.00120 -0.00116 0.00700 68 4YZ -0.00173 0.00314 -0.00359 -0.00382 0.00656 69 9 O 1S 0.00338 -0.00165 0.02087 -0.02716 0.00443 70 2S -0.00617 0.00203 -0.05017 0.06506 -0.01111 71 2PX -0.03514 0.07151 -0.10558 0.18316 -0.02619 72 2PY 0.05884 -0.12964 0.19592 -0.21907 0.04722 73 2PZ -0.00885 0.02136 -0.02179 0.04210 -0.00361 74 3S 0.02074 -0.05295 -0.03952 0.03468 -0.00765 75 3PX -0.01062 0.02323 -0.05276 0.08127 -0.01298 76 3PY 0.03469 -0.07475 0.11427 -0.13338 0.03034 77 3PZ -0.00418 0.01142 -0.01049 0.02488 -0.02608 78 4XX -0.00057 0.00016 0.01095 -0.00161 -0.00116 79 4YY -0.00719 0.01320 -0.01543 0.01066 -0.00399 80 4ZZ 0.00126 -0.00195 0.00294 -0.00194 0.00350 81 4XY 0.00457 -0.00865 0.00110 -0.00537 0.00177 82 4XZ -0.00079 0.00159 -0.00120 0.00116 0.00700 83 4YZ 0.00173 -0.00314 0.00359 -0.00382 -0.00657 6 7 8 9 10 6 3S 0.22948 7 3PX 0.02830 0.05582 8 3PY 0.00000 -0.00001 0.02629 9 3PZ 0.01595 -0.00263 0.00000 0.06716 10 4XX -0.00029 0.00011 0.00000 -0.00278 0.00180 11 4YY -0.01282 -0.00711 0.00000 -0.00032 -0.00087 12 4ZZ 0.00588 0.00609 0.00000 0.00261 -0.00020 13 4XY 0.00000 0.00000 -0.00472 0.00000 0.00000 14 4XZ -0.00138 -0.00531 0.00000 0.00316 -0.00072 15 4YZ 0.00000 0.00000 -0.00062 0.00000 0.00000 16 2 C 1S 0.01107 -0.01058 0.00195 -0.00071 -0.00191 17 2S -0.01448 0.01770 -0.00543 0.00254 0.00471 18 2PX -0.03516 0.02063 -0.04308 0.00454 0.01330 19 2PY 0.03993 -0.01546 -0.00133 -0.00912 0.00172 20 2PZ -0.00633 -0.02571 0.01079 -0.03202 0.00086 21 3S -0.00464 0.02366 0.00614 0.00111 0.00097 22 3PX -0.00330 0.00727 -0.01076 -0.00141 0.00389 23 3PY 0.01295 0.00065 -0.00424 -0.00170 0.00044 24 3PZ -0.00622 -0.01562 0.00585 -0.02680 0.00080 25 4XX 0.00045 -0.00290 -0.00151 0.00013 0.00076 26 4YY -0.00129 0.00147 0.00114 0.00030 -0.00028 27 4ZZ 0.00126 -0.00065 0.00072 -0.00053 -0.00050 28 4XY -0.00577 0.00362 -0.00530 0.00102 -0.00010 29 4XZ 0.00073 -0.00004 0.00137 0.00325 0.00002 30 4YZ 0.00082 0.00089 0.00108 0.00206 -0.00001 31 3 C 1S 0.01107 -0.01058 -0.00195 -0.00071 -0.00191 32 2S -0.01448 0.01770 0.00542 0.00254 0.00471 33 2PX -0.03517 0.02065 0.04307 0.00455 0.01330 34 2PY -0.03992 0.01545 -0.00136 0.00912 -0.00172 35 2PZ -0.00633 -0.02572 -0.01078 -0.03202 0.00086 36 3S -0.00464 0.02367 -0.00615 0.00112 0.00097 37 3PX -0.00330 0.00728 0.01075 -0.00140 0.00388 38 3PY -0.01295 -0.00065 -0.00425 0.00171 -0.00044 39 3PZ -0.00623 -0.01562 -0.00585 -0.02680 0.00080 40 4XX 0.00045 -0.00290 0.00151 0.00013 0.00076 41 4YY -0.00130 0.00147 -0.00113 0.00030 -0.00028 42 4ZZ 0.00126 -0.00065 -0.00072 -0.00053 -0.00050 43 4XY 0.00577 -0.00362 -0.00530 -0.00102 0.00010 44 4XZ 0.00073 -0.00004 -0.00137 0.00325 0.00002 45 4YZ -0.00082 -0.00089 0.00108 -0.00206 0.00001 46 4 H 1S 0.11765 0.02796 0.00000 0.07741 -0.00623 47 2S 0.04037 0.01116 0.00000 0.04422 -0.00668 48 5 H 1S 0.03144 -0.01565 0.02265 -0.00640 -0.00208 49 2S 0.03151 -0.02283 0.02310 -0.00707 -0.00116 50 6 H 1S 0.03144 -0.01565 -0.02265 -0.00640 -0.00208 51 2S 0.03151 -0.02283 -0.02309 -0.00706 -0.00116 52 7 H 1S 0.10590 0.07976 -0.00001 -0.05502 0.00643 53 2S 0.03159 0.05810 -0.00001 -0.03765 0.00673 54 8 O 1S 0.02922 -0.00318 0.00227 0.00070 0.00126 55 2S -0.07482 0.00751 -0.00182 -0.00092 -0.00206 56 2PX 0.03971 -0.03700 -0.07653 -0.00556 -0.01448 57 2PY 0.09519 -0.06674 -0.01755 -0.01565 0.01157 58 2PZ 0.00883 0.00041 -0.02460 0.07506 0.00465 59 3S -0.13196 0.01430 0.00675 0.00020 -0.00786 60 3PX 0.00655 -0.01762 -0.03769 -0.00104 -0.00804 61 3PY 0.05543 -0.03857 -0.00738 -0.01003 0.00726 62 3PZ 0.00205 0.00474 -0.01586 0.04847 0.00345 63 4XX 0.00092 0.00418 0.00047 -0.00031 0.00023 64 4YY 0.00969 -0.00508 -0.00103 -0.00120 0.00088 65 4ZZ 0.00054 0.00009 -0.00060 0.00148 -0.00020 66 4XY 0.00620 -0.00024 -0.00316 -0.00047 -0.00086 67 4XZ 0.00145 0.00000 -0.00027 0.00182 -0.00043 68 4YZ 0.00209 -0.00117 -0.00111 0.00503 0.00014 69 9 O 1S 0.02922 -0.00318 -0.00227 0.00070 0.00126 70 2S -0.07482 0.00751 0.00182 -0.00092 -0.00207 71 2PX 0.03968 -0.03697 0.07653 -0.00555 -0.01448 72 2PY -0.09520 0.06675 -0.01760 0.01565 -0.01155 73 2PZ 0.00884 0.00043 0.02460 0.07505 0.00465 74 3S -0.13197 0.01430 -0.00676 0.00021 -0.00786 75 3PX 0.00653 -0.01760 0.03770 -0.00104 -0.00805 76 3PY -0.05543 0.03858 -0.00741 0.01003 -0.00724 77 3PZ 0.00206 0.00475 0.01586 0.04846 0.00345 78 4XX 0.00092 0.00418 -0.00048 -0.00031 0.00023 79 4YY 0.00970 -0.00508 0.00104 -0.00120 0.00088 80 4ZZ 0.00054 0.00009 0.00060 0.00148 -0.00020 81 4XY -0.00620 0.00024 -0.00316 0.00047 0.00086 82 4XZ 0.00145 0.00000 0.00027 0.00182 -0.00043 83 4YZ -0.00209 0.00117 -0.00111 -0.00503 -0.00014 11 12 13 14 15 11 4YY 0.00351 12 4ZZ -0.00187 0.00232 13 4XY 0.00000 0.00000 0.00343 14 4XZ 0.00006 0.00078 0.00000 0.00286 15 4YZ 0.00000 0.00000 0.00058 0.00000 0.00164 16 2 C 1S 0.00221 -0.00072 0.00092 0.00089 -0.00029 17 2S -0.00468 0.00132 -0.00207 -0.00221 0.00064 18 2PX -0.01095 0.00236 -0.00435 -0.00186 0.00249 19 2PY -0.00483 0.00217 0.00156 0.00051 0.00113 20 2PZ -0.00080 0.00201 -0.00084 -0.00057 0.00624 21 3S -0.00409 0.00320 -0.00144 -0.00268 0.00056 22 3PX -0.00505 0.00212 0.00332 -0.00049 0.00232 23 3PY -0.00164 0.00089 0.00319 -0.00067 0.00084 24 3PZ -0.00169 0.00251 -0.00096 0.00146 0.00478 25 4XX 0.00001 -0.00056 -0.00106 0.00011 -0.00004 26 4YY 0.00012 0.00011 0.00085 -0.00021 0.00013 27 4ZZ 0.00025 0.00009 0.00015 0.00022 -0.00021 28 4XY 0.00008 0.00028 0.00030 -0.00028 0.00045 29 4XZ 0.00048 -0.00060 -0.00009 -0.00102 0.00073 30 4YZ 0.00026 -0.00040 -0.00013 -0.00041 0.00048 31 3 C 1S 0.00221 -0.00072 -0.00091 0.00089 0.00029 32 2S -0.00468 0.00132 0.00206 -0.00221 -0.00064 33 2PX -0.01095 0.00236 0.00434 -0.00186 -0.00249 34 2PY 0.00483 -0.00217 0.00156 -0.00051 0.00113 35 2PZ -0.00080 0.00201 0.00084 -0.00057 -0.00624 36 3S -0.00409 0.00320 0.00144 -0.00268 -0.00056 37 3PX -0.00505 0.00212 -0.00332 -0.00050 -0.00232 38 3PY 0.00164 -0.00089 0.00319 0.00067 0.00084 39 3PZ -0.00169 0.00251 0.00096 0.00146 -0.00478 40 4XX 0.00001 -0.00056 0.00106 0.00011 0.00004 41 4YY 0.00012 0.00011 -0.00085 -0.00021 -0.00013 42 4ZZ 0.00025 0.00009 -0.00015 0.00022 0.00021 43 4XY -0.00008 -0.00028 0.00030 0.00028 0.00045 44 4XZ 0.00048 -0.00060 0.00009 -0.00102 -0.00073 45 4YZ -0.00026 0.00040 -0.00013 0.00041 0.00048 46 4 H 1S -0.01330 0.01625 0.00000 0.01370 0.00000 47 2S -0.01053 0.01652 0.00000 0.01872 0.00000 48 5 H 1S 0.00061 -0.00040 0.00064 0.00080 -0.00096 49 2S 0.00054 -0.00103 0.00088 0.00197 -0.00104 50 6 H 1S 0.00061 -0.00040 -0.00064 0.00080 0.00096 51 2S 0.00054 -0.00103 -0.00088 0.00197 0.00104 52 7 H 1S -0.01159 0.00171 0.00000 -0.01878 0.00000 53 2S -0.00587 -0.00203 0.00000 -0.01931 0.00000 54 8 O 1S -0.00618 0.00330 -0.00569 -0.00110 -0.00185 55 2S 0.01480 -0.00726 0.01358 0.00253 0.00432 56 2PX 0.02033 -0.01003 0.00840 0.00189 0.00577 57 2PY -0.00413 -0.00878 0.02799 0.00550 0.00784 58 2PZ 0.00879 -0.01429 0.00629 -0.02443 -0.02267 59 3S 0.02306 -0.00861 0.01106 0.00281 0.00530 60 3PX 0.01197 -0.00569 0.00267 0.00045 0.00292 61 3PY -0.00291 -0.00507 0.01768 0.00319 0.00526 62 3PZ 0.00701 -0.01123 0.00400 -0.01884 -0.01592 63 4XX -0.00076 0.00056 -0.00005 -0.00046 0.00001 64 4YY -0.00031 -0.00072 0.00127 0.00042 0.00042 65 4ZZ -0.00018 0.00027 -0.00045 -0.00020 -0.00046 66 4XY 0.00081 -0.00028 0.00003 -0.00007 0.00019 67 4XZ 0.00004 0.00028 -0.00001 0.00075 0.00046 68 4YZ 0.00027 -0.00043 0.00055 -0.00057 -0.00082 69 9 O 1S -0.00618 0.00330 0.00569 -0.00110 0.00185 70 2S 0.01481 -0.00725 -0.01357 0.00253 -0.00432 71 2PX 0.02034 -0.01003 -0.00838 0.00188 -0.00577 72 2PY 0.00411 0.00878 0.02800 -0.00549 0.00784 73 2PZ 0.00879 -0.01429 -0.00628 -0.02442 0.02267 74 3S 0.02307 -0.00862 -0.01105 0.00280 -0.00530 75 3PX 0.01197 -0.00569 -0.00266 0.00045 -0.00292 76 3PY 0.00289 0.00507 0.01769 -0.00318 0.00526 77 3PZ 0.00701 -0.01123 -0.00399 -0.01883 0.01592 78 4XX -0.00076 0.00056 0.00005 -0.00046 -0.00001 79 4YY -0.00031 -0.00072 -0.00127 0.00042 -0.00042 80 4ZZ -0.00018 0.00027 0.00045 -0.00020 0.00046 81 4XY -0.00081 0.00028 0.00003 0.00007 0.00019 82 4XZ 0.00004 0.00028 0.00001 0.00075 -0.00046 83 4YZ -0.00027 0.00043 0.00055 0.00057 -0.00082 16 17 18 19 20 16 2 C 1S 2.05165 17 2S -0.06550 0.33412 18 2PX 0.01796 -0.02991 0.34509 19 2PY 0.00897 -0.01672 -0.04493 0.43263 20 2PZ -0.00149 -0.00112 0.00766 0.00794 0.39378 21 3S -0.14346 0.24645 -0.07192 0.00074 0.01360 22 3PX 0.02261 -0.04538 0.08555 -0.01351 0.02338 23 3PY 0.00321 0.00028 -0.01656 0.10210 0.00282 24 3PZ -0.00271 0.00243 0.01763 0.00718 0.26150 25 4XX -0.01799 -0.00061 0.01474 0.02038 -0.00184 26 4YY -0.01931 0.00147 -0.01021 -0.00875 0.00067 27 4ZZ -0.01088 -0.01795 -0.00282 -0.00127 0.00019 28 4XY 0.00388 -0.00796 0.02027 -0.00409 -0.00237 29 4XZ 0.00040 -0.00094 -0.00205 -0.00211 0.00148 30 4YZ 0.00003 0.00015 -0.00267 -0.00019 -0.01471 31 3 C 1S 0.02194 -0.04474 0.00120 0.08894 -0.00124 32 2S -0.04474 0.08336 -0.00239 -0.18004 -0.00011 33 2PX 0.00118 -0.00233 0.04666 0.01463 0.02222 34 2PY -0.08894 0.18004 -0.01474 -0.31199 -0.00210 35 2PZ -0.00123 -0.00014 0.02223 0.00211 0.33230 36 3S -0.00708 0.02925 0.01259 -0.14211 0.00785 37 3PX -0.00624 0.01274 0.03365 0.02607 0.01561 38 3PY -0.00862 0.02508 -0.00186 -0.07241 -0.00057 39 3PZ -0.00034 -0.00172 0.01421 0.00157 0.21633 40 4XX 0.00468 -0.01083 -0.00112 0.01629 -0.00083 41 4YY -0.00538 0.01022 0.00200 -0.00658 -0.00098 42 4ZZ 0.00214 -0.00454 -0.00053 0.00688 0.00125 43 4XY 0.00074 -0.00196 0.00982 -0.00454 0.00152 44 4XZ -0.00033 0.00105 -0.00028 -0.00151 -0.00580 45 4YZ -0.00012 -0.00012 0.00092 0.00063 0.01971 46 4 H 1S -0.00125 0.00002 0.00603 0.00572 0.00324 47 2S -0.00063 -0.00203 0.00792 0.00189 0.04948 48 5 H 1S -0.06803 0.13462 -0.18505 0.18498 0.00943 49 2S -0.01826 0.04264 -0.14258 0.15533 0.01132 50 6 H 1S 0.01716 -0.03813 0.00481 0.04710 -0.00033 51 2S 0.01905 -0.04045 0.02247 0.07996 0.00102 52 7 H 1S -0.00636 0.01667 0.02714 0.00755 -0.00318 53 2S -0.00731 0.02013 0.03732 -0.00284 -0.00715 54 8 O 1S -0.00192 0.00452 0.00972 -0.00265 -0.00195 55 2S 0.00765 -0.01533 -0.02112 0.01993 0.00657 56 2PX -0.00786 0.01801 -0.01624 -0.05795 -0.00182 57 2PY 0.02368 -0.05759 -0.02617 0.05326 0.01258 58 2PZ 0.00161 0.00349 -0.01355 -0.00169 -0.15705 59 3S -0.00187 -0.00230 -0.06460 -0.02653 -0.00049 60 3PX -0.00538 0.01090 -0.00575 -0.03674 -0.00409 61 3PY 0.01492 -0.03903 -0.02369 0.03409 0.00404 62 3PZ 0.00024 0.00394 -0.01572 -0.00405 -0.14575 63 4XX 0.00061 -0.00030 0.00242 0.00185 -0.00056 64 4YY 0.00130 -0.00245 0.00073 0.00245 0.00063 65 4ZZ 0.00097 -0.00114 0.00081 0.00427 0.00070 66 4XY 0.00136 -0.00306 -0.00176 0.00722 0.00023 67 4XZ 0.00007 -0.00027 -0.00097 0.00003 -0.00713 68 4YZ 0.00004 -0.00019 -0.00069 -0.00038 -0.00180 69 9 O 1S 0.00611 -0.00660 -0.03518 -0.00966 0.00568 70 2S -0.00891 0.00820 0.08214 0.03317 -0.01017 71 2PX 0.06665 -0.14007 -0.30559 -0.13747 0.02705 72 2PY 0.02578 -0.05561 -0.11870 -0.04152 0.02525 73 2PZ -0.00774 0.02001 0.03993 0.01398 0.05514 74 3S 0.00030 -0.01721 0.06247 -0.03324 -0.03259 75 3PX 0.03486 -0.07038 -0.16404 -0.07366 0.00875 76 3PY 0.02166 -0.04315 -0.08249 -0.03042 0.02608 77 3PZ -0.00575 0.01414 0.02513 0.00614 0.00173 78 4XX -0.00580 0.00979 0.00091 0.00909 -0.00113 79 4YY -0.00042 0.00094 0.00639 0.00054 -0.00147 80 4ZZ 0.00321 -0.00453 -0.00369 0.00310 0.00459 81 4XY -0.00591 0.01116 0.01652 -0.00407 -0.00176 82 4XZ 0.00152 -0.00275 -0.00404 -0.00161 -0.01062 83 4YZ 0.00098 -0.00165 -0.00329 -0.00021 -0.00628 21 22 23 24 25 21 3S 0.22595 22 3PX -0.04318 0.03686 23 3PY -0.00826 -0.00130 0.03361 24 3PZ 0.00936 0.01856 0.00179 0.17721 25 4XX -0.00289 0.00098 0.00353 -0.00062 0.00269 26 4YY 0.00264 -0.00089 -0.00053 -0.00012 -0.00118 27 4ZZ -0.01109 0.00137 -0.00080 -0.00011 -0.00025 28 4XY -0.01091 0.00545 0.00062 -0.00088 0.00054 29 4XZ -0.00011 -0.00009 -0.00026 -0.00028 -0.00013 30 4YZ 0.00013 -0.00117 -0.00009 -0.01008 0.00003 31 3 C 1S -0.00708 -0.00624 0.00862 -0.00035 0.00468 32 2S 0.02926 0.01273 -0.02508 -0.00171 -0.01083 33 2PX 0.01264 0.03364 0.00183 0.01420 -0.00113 34 2PY 0.14211 -0.02610 -0.07241 -0.00157 -0.01629 35 2PZ 0.00785 0.01565 0.00054 0.21632 -0.00083 36 3S -0.02411 0.01495 -0.00793 0.00446 -0.00910 37 3PX 0.01495 0.00575 0.00131 0.01183 0.00268 38 3PY 0.00792 -0.00131 -0.00936 -0.00009 -0.00440 39 3PZ 0.00446 0.01186 0.00006 0.14317 -0.00098 40 4XX -0.00910 0.00268 0.00440 -0.00098 0.00072 41 4YY 0.00795 -0.00219 -0.00223 -0.00053 0.00002 42 4ZZ -0.00198 -0.00079 0.00104 0.00114 0.00035 43 4XY -0.00791 0.00269 0.00052 0.00155 0.00046 44 4XZ 0.00048 -0.00141 -0.00015 -0.00557 0.00009 45 4YZ 0.00092 0.00156 -0.00003 0.01373 -0.00011 46 4 H 1S 0.00867 0.00751 0.00279 0.00842 -0.00199 47 2S 0.00711 0.01017 -0.00073 0.04659 -0.00285 48 5 H 1S 0.12985 -0.06122 0.04498 0.00256 0.00216 49 2S 0.05338 -0.03818 0.03599 0.00431 0.00209 50 6 H 1S -0.05922 0.00667 0.01967 0.00040 0.00403 51 2S -0.05453 0.00654 0.02209 0.00281 0.00711 52 7 H 1S 0.02429 0.01268 0.00911 -0.00479 -0.00149 53 2S 0.02235 0.01229 0.00533 -0.01184 -0.00075 54 8 O 1S -0.02146 -0.00022 0.00891 -0.00118 0.00009 55 2S 0.04446 0.00530 -0.01700 0.00380 0.00020 56 2PX 0.01076 -0.03205 -0.01527 -0.00243 0.00109 57 2PY -0.12568 0.04150 0.05992 0.00854 -0.00113 58 2PZ -0.00716 -0.02501 0.00761 -0.14791 0.00221 59 3S 0.08004 -0.01531 -0.03730 -0.00148 -0.00362 60 3PX 0.00818 -0.01905 -0.01135 -0.00374 0.00084 61 3PY -0.08179 0.02617 0.03976 0.00284 -0.00147 62 3PZ -0.00373 -0.02145 0.00454 -0.12789 0.00143 63 4XX 0.00001 0.00171 0.00089 -0.00029 -0.00009 64 4YY -0.00736 0.00217 0.00281 0.00057 0.00029 65 4ZZ -0.00096 -0.00066 0.00103 0.00004 0.00025 66 4XY -0.00089 -0.00197 0.00101 0.00006 0.00057 67 4XZ -0.00022 -0.00058 -0.00016 -0.00400 0.00001 68 4YZ -0.00100 -0.00040 0.00058 -0.00299 0.00002 69 9 O 1S 0.02916 0.00815 -0.01335 0.00120 -0.00605 70 2S -0.07844 -0.02319 0.02892 -0.00026 0.01466 71 2PX -0.07316 -0.07348 -0.03691 0.00128 -0.01743 72 2PY -0.05299 0.01571 0.04862 0.01042 -0.02262 73 2PZ 0.01415 0.01107 0.00651 0.01371 0.00631 74 3S -0.10735 -0.03074 0.02226 -0.01646 0.00965 75 3PX -0.03671 -0.03905 -0.01740 -0.00382 -0.00985 76 3PY -0.04143 0.01002 0.03082 0.01287 -0.01477 77 3PZ 0.00908 0.00546 0.00432 -0.01542 0.00424 78 4XX 0.00788 -0.00062 0.00289 -0.00053 0.00032 79 4YY 0.00071 -0.00021 -0.00304 -0.00069 0.00123 80 4ZZ -0.00101 0.00112 0.00077 0.00258 -0.00041 81 4XY 0.00683 0.00325 -0.00156 -0.00030 0.00054 82 4XZ -0.00198 -0.00140 -0.00057 -0.00682 -0.00023 83 4YZ -0.00111 -0.00045 0.00030 -0.00329 -0.00046 26 27 28 29 30 26 4YY 0.00112 27 4ZZ 0.00020 0.00120 28 4XY -0.00033 0.00011 0.00271 29 4XZ 0.00024 -0.00008 0.00000 0.00124 30 4YZ 0.00011 -0.00010 -0.00005 0.00070 0.00115 31 3 C 1S -0.00538 0.00214 -0.00074 -0.00033 0.00012 32 2S 0.01022 -0.00454 0.00197 0.00105 0.00012 33 2PX 0.00201 -0.00054 -0.00982 -0.00028 -0.00092 34 2PY 0.00658 -0.00688 -0.00453 0.00151 0.00063 35 2PZ -0.00098 0.00125 -0.00152 -0.00580 -0.01971 36 3S 0.00795 -0.00198 0.00792 0.00048 -0.00092 37 3PX -0.00219 -0.00079 -0.00269 -0.00141 -0.00155 38 3PY 0.00223 -0.00104 0.00052 0.00015 -0.00003 39 3PZ -0.00053 0.00114 -0.00155 -0.00557 -0.01373 40 4XX 0.00002 0.00035 -0.00046 0.00009 0.00011 41 4YY -0.00014 -0.00047 0.00027 -0.00002 -0.00002 42 4ZZ -0.00047 0.00029 0.00009 -0.00006 -0.00002 43 4XY -0.00027 -0.00009 0.00120 -0.00008 -0.00014 44 4XZ -0.00002 -0.00006 0.00008 0.00036 0.00010 45 4YZ 0.00002 0.00002 -0.00014 -0.00010 -0.00073 46 4 H 1S -0.00019 0.00081 0.00030 -0.00329 -0.00239 47 2S -0.00022 0.00145 0.00082 -0.00769 -0.00605 48 5 H 1S 0.00164 -0.00582 -0.01626 -0.00041 0.00083 49 2S 0.00074 -0.00141 -0.01327 -0.00038 0.00054 50 6 H 1S -0.00022 0.00083 0.00768 -0.00041 -0.00039 51 2S -0.00317 0.00088 0.00587 -0.00112 -0.00067 52 7 H 1S 0.00079 -0.00099 0.00137 0.00210 0.00142 53 2S 0.00107 -0.00172 0.00263 0.00453 0.00237 54 8 O 1S -0.00127 -0.00027 0.00038 -0.00010 -0.00017 55 2S 0.00201 0.00062 -0.00055 0.00023 0.00024 56 2PX -0.00431 -0.00008 0.01026 0.00046 -0.00065 57 2PY 0.00626 0.00021 -0.00510 0.00074 0.00117 58 2PZ 0.00112 -0.00039 -0.00097 0.00579 0.00053 59 3S 0.00336 0.00107 -0.00069 0.00154 0.00168 60 3PX -0.00238 -0.00018 0.00607 0.00078 0.00009 61 3PY 0.00471 0.00027 -0.00320 0.00082 0.00127 62 3PZ 0.00100 -0.00038 -0.00066 0.00473 0.00239 63 4XX 0.00021 -0.00004 0.00040 0.00003 0.00004 64 4YY 0.00008 -0.00007 -0.00052 0.00002 0.00008 65 4ZZ -0.00026 0.00009 0.00019 -0.00007 -0.00022 66 4XY -0.00051 0.00018 0.00051 0.00000 -0.00004 67 4XZ -0.00007 0.00001 0.00015 -0.00001 0.00044 68 4YZ 0.00012 -0.00001 -0.00012 0.00022 -0.00020 69 9 O 1S 0.00208 0.00209 -0.00677 0.00132 0.00078 70 2S -0.00472 -0.00426 0.01542 -0.00292 -0.00185 71 2PX 0.00953 0.01156 -0.01842 0.00532 0.00270 72 2PY 0.01696 0.00383 0.01486 0.00381 0.00022 73 2PZ 0.00089 -0.00637 0.00470 0.03071 0.01770 74 3S -0.00175 -0.00242 0.02189 -0.00335 -0.00202 75 3PX 0.00572 0.00585 -0.00873 0.00302 0.00158 76 3PY 0.01111 0.00280 0.00860 0.00285 0.00010 77 3PZ 0.00088 -0.00453 0.00386 0.02205 0.01430 78 4XX -0.00002 -0.00056 0.00012 -0.00012 -0.00002 79 4YY -0.00092 -0.00011 -0.00114 -0.00021 0.00000 80 4ZZ 0.00022 0.00027 -0.00012 0.00044 0.00010 81 4XY -0.00038 -0.00073 0.00064 -0.00024 -0.00011 82 4XZ 0.00005 0.00026 -0.00016 -0.00040 0.00017 83 4YZ 0.00013 0.00031 -0.00009 -0.00117 -0.00047 31 32 33 34 35 31 3 C 1S 2.05165 32 2S -0.06550 0.33412 33 2PX 0.01795 -0.02991 0.34511 34 2PY -0.00898 0.01673 0.04496 0.43260 35 2PZ -0.00149 -0.00111 0.00766 -0.00794 0.39380 36 3S -0.14346 0.24645 -0.07192 -0.00073 0.01359 37 3PX 0.02261 -0.04537 0.08555 0.01351 0.02334 38 3PY -0.00321 -0.00027 0.01656 0.10208 -0.00286 39 3PZ -0.00272 0.00245 0.01763 -0.00719 0.26152 40 4XX -0.01799 -0.00061 0.01473 -0.02038 -0.00184 41 4YY -0.01931 0.00147 -0.01020 0.00875 0.00067 42 4ZZ -0.01088 -0.01795 -0.00282 0.00127 0.00018 43 4XY -0.00388 0.00796 -0.02028 -0.00408 0.00237 44 4XZ 0.00040 -0.00094 -0.00206 0.00211 0.00148 45 4YZ -0.00003 -0.00015 0.00267 -0.00019 0.01471 46 4 H 1S -0.00125 0.00002 0.00603 -0.00572 0.00324 47 2S -0.00063 -0.00202 0.00792 -0.00189 0.04948 48 5 H 1S 0.01716 -0.03813 0.00480 -0.04710 -0.00032 49 2S 0.01905 -0.04045 0.02244 -0.07997 0.00105 50 6 H 1S -0.06804 0.13463 -0.18510 -0.18493 0.00941 51 2S -0.01827 0.04265 -0.14262 -0.15529 0.01129 52 7 H 1S -0.00636 0.01667 0.02714 -0.00755 -0.00318 53 2S -0.00731 0.02013 0.03732 0.00283 -0.00715 54 8 O 1S 0.00611 -0.00660 -0.03517 0.00967 0.00568 55 2S -0.00891 0.00820 0.08213 -0.03319 -0.01017 56 2PX 0.06664 -0.14004 -0.30551 0.13755 0.02705 57 2PY -0.02580 0.05564 0.11877 -0.04160 -0.02527 58 2PZ -0.00774 0.02002 0.03994 -0.01400 0.05512 59 3S 0.00031 -0.01722 0.06249 0.03321 -0.03257 60 3PX 0.03485 -0.07036 -0.16399 0.07370 0.00874 61 3PY -0.02167 0.04316 0.08252 -0.03047 -0.02608 62 3PZ -0.00575 0.01414 0.02514 -0.00615 0.00171 63 4XX -0.00580 0.00978 0.00089 -0.00909 -0.00113 64 4YY -0.00042 0.00095 0.00639 -0.00054 -0.00148 65 4ZZ 0.00320 -0.00452 -0.00369 -0.00310 0.00459 66 4XY 0.00591 -0.01116 -0.01652 -0.00407 0.00176 67 4XZ 0.00153 -0.00275 -0.00404 0.00161 -0.01062 68 4YZ -0.00098 0.00165 0.00329 -0.00021 0.00628 69 9 O 1S -0.00192 0.00452 0.00972 0.00264 -0.00195 70 2S 0.00765 -0.01533 -0.02113 -0.01992 0.00657 71 2PX -0.00786 0.01802 -0.01622 0.05797 -0.00183 72 2PY -0.02368 0.05759 0.02620 0.05323 -0.01258 73 2PZ 0.00161 0.00347 -0.01355 0.00169 -0.15706 74 3S -0.00187 -0.00230 -0.06459 0.02656 -0.00051 75 3PX -0.00539 0.01091 -0.00573 0.03675 -0.00408 76 3PY -0.01491 0.03903 0.02371 0.03407 -0.00404 77 3PZ 0.00024 0.00393 -0.01571 0.00405 -0.14576 78 4XX 0.00061 -0.00030 0.00242 -0.00185 -0.00056 79 4YY 0.00130 -0.00245 0.00073 -0.00246 0.00063 80 4ZZ 0.00097 -0.00114 0.00081 -0.00427 0.00070 81 4XY -0.00136 0.00306 0.00176 0.00722 -0.00023 82 4XZ 0.00007 -0.00027 -0.00097 -0.00003 -0.00712 83 4YZ -0.00004 0.00019 0.00069 -0.00038 0.00180 36 37 38 39 40 36 3S 0.22595 37 3PX -0.04318 0.03685 38 3PY 0.00827 0.00129 0.03361 39 3PZ 0.00936 0.01853 -0.00182 0.17723 40 4XX -0.00289 0.00098 -0.00353 -0.00062 0.00269 41 4YY 0.00263 -0.00089 0.00053 -0.00012 -0.00118 42 4ZZ -0.01109 0.00137 0.00080 -0.00011 -0.00025 43 4XY 0.01091 -0.00545 0.00062 0.00088 -0.00054 44 4XZ -0.00011 -0.00009 0.00026 -0.00027 -0.00013 45 4YZ -0.00013 0.00117 -0.00009 0.01008 -0.00003 46 4 H 1S 0.00866 0.00750 -0.00280 0.00842 -0.00199 47 2S 0.00710 0.01015 0.00071 0.04660 -0.00285 48 5 H 1S -0.05922 0.00667 -0.01967 0.00041 0.00402 49 2S -0.05453 0.00653 -0.02210 0.00283 0.00711 50 6 H 1S 0.12985 -0.06123 -0.04496 0.00255 0.00217 51 2S 0.05339 -0.03819 -0.03598 0.00429 0.00210 52 7 H 1S 0.02430 0.01268 -0.00911 -0.00479 -0.00149 53 2S 0.02236 0.01230 -0.00532 -0.01184 -0.00075 54 8 O 1S 0.02916 0.00816 0.01334 0.00120 -0.00605 55 2S -0.07843 -0.02319 -0.02891 -0.00026 0.01465 56 2PX -0.07313 -0.07346 0.03695 0.00128 -0.01742 57 2PY 0.05300 -0.01567 0.04860 -0.01042 0.02263 58 2PZ 0.01418 0.01110 -0.00648 0.01370 0.00632 59 3S -0.10734 -0.03074 -0.02225 -0.01645 0.00964 60 3PX -0.03669 -0.03905 0.01743 -0.00383 -0.00984 61 3PY 0.04143 -0.00999 0.03081 -0.01286 0.01478 62 3PZ 0.00910 0.00550 -0.00430 -0.01543 0.00425 63 4XX 0.00788 -0.00062 -0.00289 -0.00053 0.00032 64 4YY 0.00071 -0.00021 0.00304 -0.00069 0.00123 65 4ZZ -0.00101 0.00111 -0.00077 0.00257 -0.00041 66 4XY -0.00683 -0.00325 -0.00156 0.00030 -0.00054 67 4XZ -0.00198 -0.00140 0.00057 -0.00682 -0.00023 68 4YZ 0.00111 0.00045 0.00030 0.00329 0.00046 69 9 O 1S -0.02146 -0.00022 -0.00892 -0.00118 0.00009 70 2S 0.04447 0.00532 0.01701 0.00380 0.00020 71 2PX 0.01079 -0.03205 0.01530 -0.00243 0.00109 72 2PY 0.12569 -0.04145 0.05993 -0.00855 0.00113 73 2PZ -0.00715 -0.02496 -0.00757 -0.14793 0.00221 74 3S 0.08005 -0.01529 0.03732 -0.00150 -0.00362 75 3PX 0.00820 -0.01905 0.01136 -0.00373 0.00084 76 3PY 0.08179 -0.02614 0.03977 -0.00283 0.00147 77 3PZ -0.00372 -0.02141 -0.00451 -0.12790 0.00143 78 4XX 0.00001 0.00171 -0.00089 -0.00029 -0.00009 79 4YY -0.00736 0.00217 -0.00281 0.00058 0.00029 80 4ZZ -0.00096 -0.00066 -0.00103 0.00004 0.00025 81 4XY 0.00088 0.00197 0.00101 -0.00006 -0.00057 82 4XZ -0.00022 -0.00058 0.00016 -0.00400 0.00001 83 4YZ 0.00100 0.00040 0.00058 0.00299 -0.00002 41 42 43 44 45 41 4YY 0.00112 42 4ZZ 0.00020 0.00120 43 4XY 0.00033 -0.00011 0.00271 44 4XZ 0.00024 -0.00008 0.00000 0.00124 45 4YZ -0.00011 0.00010 -0.00005 -0.00070 0.00115 46 4 H 1S -0.00019 0.00081 -0.00030 -0.00329 0.00239 47 2S -0.00022 0.00145 -0.00082 -0.00769 0.00605 48 5 H 1S -0.00021 0.00083 -0.00768 -0.00041 0.00039 49 2S -0.00316 0.00088 -0.00587 -0.00112 0.00067 50 6 H 1S 0.00163 -0.00582 0.01626 -0.00041 -0.00083 51 2S 0.00073 -0.00141 0.01327 -0.00037 -0.00054 52 7 H 1S 0.00079 -0.00099 -0.00137 0.00210 -0.00142 53 2S 0.00108 -0.00172 -0.00263 0.00453 -0.00237 54 8 O 1S 0.00208 0.00209 0.00678 0.00132 -0.00078 55 2S -0.00472 -0.00426 -0.01543 -0.00292 0.00186 56 2PX 0.00952 0.01155 0.01844 0.00532 -0.00271 57 2PY -0.01696 -0.00383 0.01484 -0.00381 0.00022 58 2PZ 0.00089 -0.00637 -0.00471 0.03070 -0.01771 59 3S -0.00174 -0.00242 -0.02189 -0.00335 0.00202 60 3PX 0.00572 0.00585 0.00874 0.00302 -0.00158 61 3PY -0.01112 -0.00280 0.00859 -0.00285 0.00011 62 3PZ 0.00088 -0.00453 -0.00387 0.02205 -0.01430 63 4XX -0.00002 -0.00056 -0.00012 -0.00012 0.00002 64 4YY -0.00092 -0.00011 0.00114 -0.00021 0.00000 65 4ZZ 0.00022 0.00027 0.00012 0.00044 -0.00010 66 4XY 0.00038 0.00073 0.00064 0.00024 -0.00011 67 4XZ 0.00005 0.00026 0.00016 -0.00040 -0.00017 68 4YZ -0.00013 -0.00031 -0.00009 0.00117 -0.00047 69 9 O 1S -0.00127 -0.00027 -0.00038 -0.00010 0.00017 70 2S 0.00201 0.00062 0.00055 0.00023 -0.00024 71 2PX -0.00430 -0.00008 -0.01026 0.00046 0.00065 72 2PY -0.00626 -0.00021 -0.00509 -0.00074 0.00117 73 2PZ 0.00112 -0.00039 0.00097 0.00579 -0.00053 74 3S 0.00336 0.00107 0.00069 0.00154 -0.00168 75 3PX -0.00238 -0.00018 -0.00607 0.00078 -0.00008 76 3PY -0.00470 -0.00027 -0.00319 -0.00082 0.00127 77 3PZ 0.00100 -0.00038 0.00066 0.00472 -0.00239 78 4XX 0.00021 -0.00004 -0.00040 0.00003 -0.00004 79 4YY 0.00008 -0.00007 0.00052 0.00001 -0.00008 80 4ZZ -0.00026 0.00009 -0.00019 -0.00007 0.00022 81 4XY 0.00051 -0.00018 0.00051 0.00000 -0.00004 82 4XZ -0.00007 0.00001 -0.00015 -0.00001 -0.00044 83 4YZ -0.00012 0.00001 -0.00012 -0.00022 -0.00020 46 47 48 49 50 46 4 H 1S 0.22357 47 2S 0.18664 0.20437 48 5 H 1S -0.00161 -0.00437 0.21353 49 2S -0.00187 -0.00253 0.14953 0.11910 50 6 H 1S -0.00161 -0.00438 -0.00652 0.00100 0.21353 51 2S -0.00187 -0.00254 0.00100 0.00836 0.14953 52 7 H 1S -0.04236 -0.08507 -0.00612 -0.01340 -0.00612 53 2S -0.07853 -0.11077 -0.01412 -0.02070 -0.01412 54 8 O 1S 0.00816 0.00143 -0.00350 -0.00278 0.01455 55 2S -0.01981 -0.00457 0.01121 0.01116 -0.03121 56 2PX -0.02570 -0.03391 -0.03044 -0.05173 0.04062 57 2PY -0.01327 -0.03188 0.02440 0.05730 0.02129 58 2PZ -0.08130 -0.18464 0.00451 -0.00343 -0.00833 59 3S -0.03848 -0.00768 0.01226 0.00159 -0.06993 60 3PX -0.01965 -0.02238 -0.01999 -0.03194 0.02139 61 3PY -0.00926 -0.02026 0.01723 0.03818 0.01342 62 3PZ -0.07449 -0.15052 0.00421 -0.00268 -0.00779 63 4XX 0.00163 0.00078 -0.00094 -0.00081 0.00635 64 4YY -0.00024 -0.00245 0.00113 0.00331 0.00043 65 4ZZ 0.00131 0.00064 0.00052 0.00012 0.00094 66 4XY 0.00089 -0.00090 0.00130 0.00025 0.00474 67 4XZ 0.00494 0.00462 -0.00012 -0.00026 -0.00001 68 4YZ 0.00111 -0.00340 0.00027 0.00029 -0.00047 69 9 O 1S 0.00816 0.00143 0.01455 0.01801 -0.00350 70 2S -0.01981 -0.00457 -0.03121 -0.03791 0.01121 71 2PX -0.02570 -0.03389 0.04062 0.06395 -0.03045 72 2PY 0.01328 0.03190 -0.02130 -0.02870 -0.02439 73 2PZ -0.08130 -0.18463 -0.00833 -0.01595 0.00452 74 3S -0.03848 -0.00769 -0.06993 -0.07380 0.01226 75 3PX -0.01964 -0.02236 0.02139 0.03154 -0.01999 76 3PY 0.00927 0.02027 -0.01343 -0.01521 -0.01723 77 3PZ -0.07449 -0.15051 -0.00779 -0.01388 0.00422 78 4XX 0.00163 0.00078 0.00635 0.00266 -0.00094 79 4YY -0.00024 -0.00245 0.00043 0.00208 0.00113 80 4ZZ 0.00131 0.00064 0.00094 0.00162 0.00052 81 4XY -0.00089 0.00090 -0.00474 -0.00587 -0.00130 82 4XZ 0.00494 0.00462 -0.00001 0.00056 -0.00012 83 4YZ -0.00112 0.00340 0.00047 0.00071 -0.00027 51 52 53 54 55 51 2S 0.11909 52 7 H 1S -0.01339 0.22295 53 2S -0.02069 0.16724 0.15025 54 8 O 1S 0.01800 0.01105 0.00665 2.07554 55 2S -0.03791 -0.02533 -0.01463 -0.17846 0.50670 56 2PX 0.06396 -0.03343 -0.04309 -0.01325 0.02537 57 2PY 0.02869 -0.01499 -0.03402 0.03971 -0.07608 58 2PZ -0.01593 0.05535 0.11503 0.00786 -0.01377 59 3S -0.07379 -0.04881 -0.02420 -0.24225 0.58775 60 3PX 0.03155 -0.02099 -0.02091 -0.01153 0.02256 61 3PY 0.01520 -0.00733 -0.01861 0.02601 -0.05076 62 3PZ -0.01386 0.05076 0.09342 0.00534 -0.00978 63 4XX 0.00267 0.00591 0.00479 -0.01783 0.00300 64 4YY 0.00208 -0.00015 -0.00241 -0.01287 -0.00769 65 4ZZ 0.00162 -0.00036 0.00039 -0.01142 -0.01060 66 4XY 0.00587 0.00197 -0.00031 -0.00205 0.00454 67 4XZ 0.00056 -0.00391 -0.00468 -0.00032 0.00056 68 4YZ -0.00070 -0.00103 0.00137 -0.00016 0.00041 69 9 O 1S -0.00278 0.01105 0.00665 0.00085 -0.00178 70 2S 0.01116 -0.02533 -0.01463 -0.00178 0.00513 71 2PX -0.05175 -0.03343 -0.04309 -0.00956 0.01633 72 2PY -0.05728 0.01500 0.03404 -0.01085 0.02741 73 2PZ -0.00339 0.05534 0.11501 -0.00308 0.00749 74 3S 0.00159 -0.04881 -0.02419 -0.01181 0.02416 75 3PX -0.03195 -0.02099 -0.02091 -0.01123 0.02294 76 3PY -0.03817 0.00733 0.01862 -0.00491 0.01280 77 3PZ -0.00265 0.05076 0.09341 -0.00315 0.00691 78 4XX -0.00081 0.00591 0.00479 0.00021 -0.00030 79 4YY 0.00331 -0.00015 -0.00241 0.00039 -0.00120 80 4ZZ 0.00012 -0.00036 0.00039 -0.00033 0.00113 81 4XY -0.00025 -0.00198 0.00031 0.00116 -0.00274 82 4XZ -0.00026 -0.00390 -0.00468 -0.00018 0.00020 83 4YZ -0.00030 0.00103 -0.00137 0.00003 -0.00004 56 57 58 59 60 56 2PX 0.53915 57 2PY -0.04163 0.66470 58 2PZ 0.00408 -0.02835 0.82411 59 3S 0.07484 -0.20852 -0.04693 0.73077 60 3PX 0.27917 -0.05400 0.00524 0.05752 0.14727 61 3PY -0.04615 0.42287 -0.02583 -0.13344 -0.04399 62 3PZ 0.00285 -0.02637 0.58895 -0.02839 0.00483 63 4XX -0.01160 -0.00486 0.00003 0.00207 -0.00573 64 4YY 0.00066 0.04119 -0.00256 -0.01654 -0.00179 65 4ZZ 0.00158 -0.00707 0.00950 -0.01131 0.00094 66 4XY 0.02467 -0.00839 0.00050 0.00677 0.01292 67 4XZ 0.00516 0.00014 -0.01247 0.00206 0.00271 68 4YZ -0.00006 0.00456 0.03212 -0.00209 -0.00026 69 9 O 1S -0.00955 0.01085 -0.00308 -0.01181 -0.01123 70 2S 0.01632 -0.02742 0.00749 0.02415 0.02293 71 2PX -0.01353 0.00435 0.01444 0.07820 -0.00221 72 2PY -0.00431 0.13627 -0.00503 0.06334 -0.00369 73 2PZ 0.01444 0.00502 0.04998 0.02937 0.02283 74 3S 0.07818 -0.06338 0.02940 0.07640 0.06050 75 3PX -0.00221 0.00372 0.02282 0.06051 0.00208 76 3PY -0.01062 0.10628 -0.01037 0.03291 -0.00711 77 3PZ 0.01659 0.00228 0.05011 0.02554 0.02016 78 4XX -0.00458 -0.00463 0.00162 -0.00084 -0.00235 79 4YY 0.00056 0.00239 0.00072 -0.00540 -0.00024 80 4ZZ -0.00234 0.00074 -0.00200 0.00139 -0.00134 81 4XY 0.00039 -0.00393 -0.00137 -0.00418 0.00029 82 4XZ -0.00033 -0.00067 0.00120 0.00082 -0.00026 83 4YZ -0.00102 0.00134 -0.00150 -0.00041 -0.00112 61 62 63 64 65 61 3PY 0.27081 62 3PZ -0.02116 0.42625 63 4XX -0.00244 0.00020 0.00097 64 4YY 0.02577 -0.00223 -0.00038 0.00295 65 4ZZ -0.00465 0.00635 0.00008 -0.00030 0.00070 66 4XY -0.00627 0.00035 -0.00030 -0.00034 0.00022 67 4XZ 0.00019 -0.00831 -0.00014 0.00005 -0.00016 68 4YZ 0.00245 0.02205 -0.00008 0.00025 0.00034 69 9 O 1S 0.00491 -0.00315 0.00021 0.00039 -0.00033 70 2S -0.01281 0.00690 -0.00029 -0.00120 0.00113 71 2PX 0.01065 0.01659 -0.00458 0.00056 -0.00234 72 2PY 0.10628 -0.00228 0.00463 -0.00239 -0.00073 73 2PZ 0.01035 0.05011 0.00162 0.00073 -0.00200 74 3S -0.03295 0.02556 -0.00084 -0.00540 0.00139 75 3PX 0.00713 0.02015 -0.00235 -0.00023 -0.00134 76 3PY 0.08039 -0.00727 0.00266 -0.00017 -0.00075 77 3PZ 0.00726 0.05104 0.00133 0.00031 -0.00172 78 4XX -0.00266 0.00133 0.00037 -0.00040 0.00013 79 4YY 0.00017 0.00031 -0.00040 0.00088 -0.00014 80 4ZZ 0.00076 -0.00172 0.00013 -0.00014 0.00003 81 4XY -0.00303 -0.00117 0.00001 -0.00016 0.00003 82 4XZ -0.00033 0.00126 -0.00007 -0.00005 0.00000 83 4YZ 0.00088 -0.00079 0.00003 -0.00005 0.00000 66 67 68 69 70 66 4XY 0.00164 67 4XZ 0.00024 0.00061 68 4YZ -0.00006 -0.00050 0.00148 69 9 O 1S -0.00116 -0.00018 -0.00003 2.07554 70 2S 0.00273 0.00020 0.00004 -0.17846 0.50670 71 2PX -0.00039 -0.00032 0.00102 -0.01326 0.02540 72 2PY -0.00393 0.00067 0.00134 -0.03971 0.07607 73 2PZ 0.00137 0.00120 0.00150 0.00786 -0.01377 74 3S 0.00418 0.00082 0.00041 -0.24225 0.58776 75 3PX -0.00029 -0.00026 0.00112 -0.01154 0.02258 76 3PY -0.00303 0.00033 0.00087 -0.02601 0.05075 77 3PZ 0.00117 0.00126 0.00079 0.00534 -0.00978 78 4XX -0.00001 -0.00007 -0.00003 -0.01783 0.00299 79 4YY 0.00016 -0.00005 0.00005 -0.01287 -0.00769 80 4ZZ -0.00003 0.00000 0.00000 -0.01142 -0.01060 81 4XY -0.00037 0.00001 -0.00010 0.00205 -0.00455 82 4XZ -0.00001 0.00031 0.00005 -0.00032 0.00056 83 4YZ -0.00010 -0.00005 -0.00020 0.00016 -0.00041 71 72 73 74 75 71 2PX 0.53917 72 2PY 0.04166 0.66466 73 2PZ 0.00408 0.02835 0.82411 74 3S 0.07493 0.20849 -0.04689 0.73080 75 3PX 0.27921 0.05403 0.00523 0.05758 0.14730 76 3PY 0.04618 0.42283 0.02582 0.13341 0.04401 77 3PZ 0.00285 0.02637 0.58895 -0.02837 0.00482 78 4XX -0.01161 0.00485 0.00003 0.00206 -0.00573 79 4YY 0.00066 -0.04119 -0.00256 -0.01654 -0.00179 80 4ZZ 0.00159 0.00707 0.00950 -0.01131 0.00094 81 4XY -0.02467 -0.00840 -0.00050 -0.00678 -0.01292 82 4XZ 0.00516 -0.00014 -0.01249 0.00206 0.00270 83 4YZ 0.00006 0.00456 -0.03212 0.00209 0.00026 76 77 78 79 80 76 3PY 0.27078 77 3PZ 0.02115 0.42625 78 4XX 0.00244 0.00020 0.00097 79 4YY -0.02577 -0.00223 -0.00038 0.00295 80 4ZZ 0.00465 0.00635 0.00008 -0.00030 0.00070 81 4XY -0.00627 -0.00035 0.00030 0.00034 -0.00022 82 4XZ -0.00019 -0.00832 -0.00014 0.00005 -0.00016 83 4YZ 0.00245 -0.02205 0.00008 -0.00025 -0.00034 81 82 83 81 4XY 0.00164 82 4XZ -0.00024 0.00061 83 4YZ -0.00006 0.00050 0.00148 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.04976 2 2S -0.01428 0.34357 3 2PX 0.00000 0.00000 0.38763 4 2PY 0.00000 0.00000 0.00000 0.29291 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.46473 6 3S -0.02759 0.21064 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07932 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04055 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08916 10 4XX -0.00137 -0.00040 0.00000 0.00000 0.00000 11 4YY -0.00104 -0.00720 0.00000 0.00000 0.00000 12 4ZZ -0.00144 0.00030 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 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00022 -0.00075 -0.00003 0.00000 18 2PX 0.00000 -0.00044 -0.00130 -0.00062 0.00000 19 2PY 0.00000 -0.00019 -0.00026 -0.00001 0.00000 20 2PZ 0.00000 -0.00001 0.00001 0.00001 -0.00010 21 3S 0.00009 -0.00156 -0.00601 0.00054 -0.00001 22 3PX 0.00016 -0.00122 -0.00404 -0.00279 0.00000 23 3PY 0.00005 -0.00067 0.00048 -0.00105 -0.00001 24 3PZ 0.00000 -0.00006 0.00000 0.00002 -0.00081 25 4XX 0.00000 0.00007 0.00040 0.00005 0.00000 26 4YY 0.00000 -0.00001 -0.00004 0.00000 0.00000 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00005 0.00017 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00022 -0.00075 -0.00003 0.00000 33 2PX 0.00000 -0.00044 -0.00130 -0.00062 0.00000 34 2PY 0.00000 -0.00019 -0.00026 -0.00001 0.00000 35 2PZ 0.00000 -0.00001 0.00001 0.00001 -0.00010 36 3S 0.00009 -0.00156 -0.00601 0.00054 -0.00001 37 3PX 0.00016 -0.00122 -0.00404 -0.00279 0.00000 38 3PY 0.00005 -0.00067 0.00049 -0.00105 -0.00001 39 3PZ 0.00000 -0.00006 0.00000 0.00002 -0.00081 40 4XX 0.00000 0.00007 0.00040 0.00005 0.00000 41 4YY 0.00000 -0.00001 -0.00004 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00005 0.00017 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 -0.00182 0.03187 0.01047 0.00000 0.08874 47 2S -0.00085 0.01296 0.00499 0.00000 0.05663 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00021 0.00053 0.00017 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00021 0.00053 0.00016 0.00000 52 7 H 1S -0.00196 0.03447 0.05321 0.00000 0.04944 53 2S -0.00124 0.01859 0.02808 0.00000 0.03110 54 8 O 1S 0.00000 -0.00001 -0.00022 -0.00040 -0.00001 55 2S -0.00001 0.00018 0.00443 0.00802 0.00023 56 2PX -0.00009 0.00485 0.00358 0.01926 0.00046 57 2PY -0.00021 0.01228 0.02061 0.02314 0.00116 58 2PZ -0.00001 0.00034 0.00038 0.00103 -0.00013 59 3S 0.00082 -0.01384 0.00617 0.00757 0.00028 60 3PX -0.00064 0.00640 -0.00099 0.01983 0.00053 61 3PY -0.00294 0.02878 0.02788 0.01971 0.00173 62 3PZ -0.00006 0.00073 0.00043 0.00142 -0.00479 63 4XX -0.00001 0.00002 -0.00056 -0.00033 0.00004 64 4YY -0.00016 0.00277 0.00350 0.00193 0.00021 65 4ZZ 0.00000 -0.00015 -0.00021 -0.00019 0.00002 66 4XY -0.00012 0.00149 0.00009 0.00104 0.00008 67 4XZ 0.00000 0.00005 0.00002 0.00005 0.00054 68 4YZ -0.00001 0.00013 0.00017 0.00017 0.00070 69 9 O 1S 0.00000 -0.00001 -0.00022 -0.00040 -0.00001 70 2S -0.00001 0.00017 0.00442 0.00802 0.00023 71 2PX -0.00009 0.00484 0.00357 0.01925 0.00046 72 2PY -0.00021 0.01228 0.02060 0.02317 0.00116 73 2PZ -0.00001 0.00034 0.00038 0.00103 -0.00013 74 3S 0.00082 -0.01384 0.00617 0.00757 0.00028 75 3PX -0.00064 0.00639 -0.00099 0.01982 0.00053 76 3PY -0.00294 0.02878 0.02786 0.01974 0.00173 77 3PZ -0.00006 0.00073 0.00043 0.00142 -0.00479 78 4XX -0.00001 0.00002 -0.00056 -0.00033 0.00004 79 4YY -0.00016 0.00277 0.00350 0.00193 0.00021 80 4ZZ 0.00000 -0.00015 -0.00021 -0.00019 0.00002 81 4XY -0.00012 0.00148 0.00009 0.00104 0.00008 82 4XZ 0.00000 0.00005 0.00002 0.00005 0.00054 83 4YZ -0.00001 0.00013 0.00017 0.00017 0.00070 6 7 8 9 10 6 3S 0.22948 7 3PX 0.00000 0.05582 8 3PY 0.00000 0.00000 0.02629 9 3PZ 0.00000 0.00000 0.00000 0.06716 10 4XX -0.00018 0.00000 0.00000 0.00000 0.00180 11 4YY -0.00808 0.00000 0.00000 0.00000 -0.00029 12 4ZZ 0.00370 0.00000 0.00000 0.00000 -0.00007 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 0.00012 0.00035 0.00002 0.00000 0.00000 17 2S -0.00127 -0.00383 -0.00037 -0.00002 0.00010 18 2PX -0.00324 -0.00370 -0.00319 -0.00003 0.00053 19 2PY -0.00116 -0.00114 -0.00004 -0.00002 -0.00003 20 2PZ -0.00002 0.00018 0.00002 -0.00179 0.00000 21 3S -0.00105 -0.00880 0.00072 -0.00001 0.00010 22 3PX -0.00123 -0.00280 -0.00207 0.00003 0.00087 23 3PY -0.00151 0.00012 -0.00070 -0.00001 -0.00004 24 3PZ -0.00007 0.00028 0.00003 -0.00605 0.00001 25 4XX 0.00005 0.00065 -0.00014 0.00000 0.00003 26 4YY -0.00008 -0.00024 0.00004 0.00000 0.00000 27 4ZZ 0.00007 0.00010 0.00003 0.00000 0.00000 28 4XY 0.00016 0.00021 -0.00016 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 31 3 C 1S 0.00012 0.00035 0.00002 0.00000 0.00000 32 2S -0.00127 -0.00383 -0.00037 -0.00002 0.00010 33 2PX -0.00324 -0.00371 -0.00318 -0.00003 0.00053 34 2PY -0.00116 -0.00114 -0.00004 -0.00002 -0.00003 35 2PZ -0.00002 0.00018 0.00002 -0.00179 0.00000 36 3S -0.00105 -0.00880 0.00072 -0.00001 0.00010 37 3PX -0.00123 -0.00280 -0.00206 0.00003 0.00087 38 3PY -0.00151 0.00012 -0.00071 -0.00001 -0.00004 39 3PZ -0.00007 0.00028 0.00003 -0.00605 0.00001 40 4XX 0.00005 0.00065 -0.00014 0.00000 0.00003 41 4YY -0.00008 -0.00024 0.00004 0.00000 0.00000 42 4ZZ 0.00007 0.00010 0.00003 0.00000 0.00000 43 4XY 0.00016 0.00021 -0.00016 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00017 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 46 4 H 1S 0.04370 0.00518 0.00000 0.03711 -0.00097 47 2S 0.02819 0.00235 0.00000 0.02412 -0.00238 48 5 H 1S 0.00014 0.00025 0.00017 0.00000 0.00000 49 2S 0.00146 0.00234 0.00114 0.00001 -0.00001 50 6 H 1S 0.00014 0.00025 0.00017 0.00000 0.00000 51 2S 0.00146 0.00234 0.00113 0.00001 -0.00001 52 7 H 1S 0.03979 0.03050 0.00000 0.01896 0.00194 53 2S 0.02221 0.02517 0.00000 0.01470 0.00266 54 8 O 1S 0.00105 0.00014 -0.00014 -0.00001 0.00001 55 2S -0.01612 -0.00176 0.00060 0.00005 -0.00016 56 2PX 0.00294 -0.00125 0.00877 0.00011 -0.00038 57 2PY 0.00984 0.00765 0.00078 0.00042 0.00129 58 2PZ 0.00015 -0.00001 0.00066 0.00835 0.00009 59 3S -0.05946 -0.00507 -0.00335 -0.00002 -0.00168 60 3PX 0.00183 -0.00384 0.01161 0.00005 -0.00102 61 3PY 0.02171 0.01188 -0.00006 0.00072 0.00262 62 3PZ 0.00013 -0.00024 0.00114 0.02067 0.00021 63 4XX 0.00024 -0.00073 -0.00018 0.00002 0.00001 64 4YY 0.00283 0.00156 0.00030 0.00009 0.00022 65 4ZZ 0.00012 -0.00002 0.00020 -0.00005 -0.00001 66 4XY 0.00049 -0.00001 0.00009 0.00001 -0.00007 67 4XZ 0.00002 0.00000 0.00001 0.00015 -0.00001 68 4YZ 0.00004 0.00002 0.00001 0.00060 0.00001 69 9 O 1S 0.00105 0.00014 -0.00014 -0.00001 0.00001 70 2S -0.01612 -0.00176 0.00059 0.00005 -0.00016 71 2PX 0.00293 -0.00125 0.00877 0.00011 -0.00038 72 2PY 0.00985 0.00765 0.00078 0.00042 0.00129 73 2PZ 0.00015 -0.00001 0.00066 0.00835 0.00009 74 3S -0.05946 -0.00507 -0.00335 -0.00002 -0.00168 75 3PX 0.00183 -0.00384 0.01161 0.00005 -0.00102 76 3PY 0.02171 0.01188 -0.00006 0.00072 0.00262 77 3PZ 0.00013 -0.00024 0.00114 0.02067 0.00021 78 4XX 0.00024 -0.00073 -0.00018 0.00002 0.00001 79 4YY 0.00283 0.00156 0.00030 0.00009 0.00022 80 4ZZ 0.00012 -0.00002 0.00020 -0.00005 -0.00001 81 4XY 0.00049 -0.00001 0.00009 0.00001 -0.00007 82 4XZ 0.00002 0.00000 0.00001 0.00015 -0.00001 83 4YZ 0.00004 0.00002 0.00001 0.00060 0.00001 11 12 13 14 15 11 4YY 0.00351 12 4ZZ -0.00062 0.00232 13 4XY 0.00000 0.00000 0.00343 14 4XZ 0.00000 0.00000 0.00000 0.00286 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00164 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S -0.00002 0.00000 0.00002 0.00000 0.00000 18 2PX -0.00011 0.00001 0.00009 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 21 3S -0.00024 0.00017 0.00004 -0.00001 0.00000 22 3PX -0.00081 0.00031 -0.00019 0.00000 -0.00001 23 3PY 0.00005 -0.00004 -0.00010 0.00000 0.00000 24 3PZ -0.00001 0.00001 0.00000 -0.00008 0.00008 25 4XX 0.00000 0.00000 0.00003 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00000 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 0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00002 0.00000 0.00002 0.00000 0.00000 33 2PX -0.00011 0.00001 0.00009 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 36 3S -0.00024 0.00017 0.00004 -0.00001 0.00000 37 3PX -0.00081 0.00031 -0.00019 0.00000 -0.00001 38 3PY 0.00005 -0.00004 -0.00010 0.00000 0.00000 39 3PZ -0.00001 0.00001 0.00000 -0.00008 0.00008 40 4XX 0.00000 0.00000 0.00003 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00150 0.00653 0.00000 0.00265 0.00000 47 2S -0.00365 0.00689 0.00000 0.00089 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 52 7 H 1S -0.00135 0.00046 0.00000 0.00545 0.00000 53 2S -0.00206 -0.00078 0.00000 0.00135 0.00000 54 8 O 1S -0.00008 0.00000 -0.00009 0.00000 -0.00001 55 2S 0.00198 -0.00018 0.00188 0.00006 0.00014 56 2PX 0.00279 -0.00023 0.00068 0.00003 0.00020 57 2PY -0.00048 -0.00029 0.00439 0.00019 0.00029 58 2PZ 0.00028 0.00010 0.00021 0.00099 0.00129 59 3S 0.00610 -0.00141 0.00142 0.00006 0.00016 60 3PX 0.00382 -0.00113 -0.00001 0.00000 0.00011 61 3PY -0.00077 -0.00140 0.00183 0.00012 0.00013 62 3PZ 0.00052 -0.00017 0.00014 0.00203 0.00239 63 4XX -0.00019 0.00003 0.00000 -0.00001 0.00000 64 4YY -0.00006 -0.00007 0.00030 0.00003 0.00002 65 4ZZ -0.00002 0.00001 -0.00004 0.00000 0.00001 66 4XY 0.00019 -0.00003 0.00000 0.00000 0.00001 67 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00006 68 4YZ 0.00002 0.00001 0.00004 0.00008 0.00011 69 9 O 1S -0.00008 0.00000 -0.00009 0.00000 -0.00001 70 2S 0.00198 -0.00018 0.00188 0.00006 0.00014 71 2PX 0.00279 -0.00023 0.00067 0.00003 0.00020 72 2PY -0.00048 -0.00029 0.00439 0.00019 0.00029 73 2PZ 0.00028 0.00010 0.00021 0.00099 0.00129 74 3S 0.00610 -0.00141 0.00142 0.00006 0.00016 75 3PX 0.00382 -0.00112 -0.00001 0.00000 0.00011 76 3PY -0.00076 -0.00140 0.00183 0.00012 0.00013 77 3PZ 0.00052 -0.00017 0.00014 0.00202 0.00239 78 4XX -0.00019 0.00003 0.00000 -0.00001 0.00000 79 4YY -0.00006 -0.00007 0.00030 0.00003 0.00002 80 4ZZ -0.00002 0.00001 -0.00004 0.00000 0.00001 81 4XY 0.00019 -0.00003 0.00000 0.00000 0.00001 82 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00006 83 4YZ 0.00002 0.00001 0.00004 0.00008 0.00011 16 17 18 19 20 16 2 C 1S 2.05165 17 2S -0.01435 0.33412 18 2PX 0.00000 0.00000 0.34509 19 2PY 0.00000 0.00000 0.00000 0.43263 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39378 21 3S -0.02643 0.20018 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.04874 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.05817 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.14899 25 4XX -0.00142 -0.00043 0.00000 0.00000 0.00000 26 4YY -0.00153 0.00104 0.00000 0.00000 0.00000 27 4ZZ -0.00086 -0.01275 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00094 0.00000 -0.00403 0.00000 32 2S -0.00094 0.01760 0.00000 0.05230 0.00000 33 2PX 0.00000 0.00000 0.00565 0.00000 0.00000 34 2PY -0.00403 0.05230 0.00000 0.10575 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.04023 36 3S -0.00047 0.01071 0.00000 0.03631 0.00000 37 3PX 0.00000 0.00000 0.00833 0.00000 0.00000 38 3PY -0.00113 0.01420 0.00000 0.01191 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.05354 40 4XX 0.00001 -0.00105 0.00000 -0.00240 0.00000 41 4YY -0.00031 0.00351 0.00000 0.00277 0.00000 42 4ZZ 0.00000 -0.00044 0.00000 -0.00102 0.00000 43 4XY 0.00000 0.00000 0.00187 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 0.00377 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00005 0.00023 -0.00001 0.00062 48 5 H 1S -0.00234 0.03784 0.05128 0.04714 0.00013 49 2S -0.00171 0.02053 0.02789 0.02794 0.00011 50 6 H 1S 0.00000 -0.00021 -0.00002 -0.00054 0.00000 51 2S 0.00023 -0.00385 -0.00082 -0.00756 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S -0.00001 0.00025 0.00063 0.00001 0.00003 54 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 -0.00003 -0.00007 -0.00009 0.00000 56 2PX 0.00000 -0.00004 0.00005 -0.00031 0.00000 57 2PY 0.00000 -0.00020 -0.00014 -0.00035 -0.00001 58 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00013 59 3S -0.00001 -0.00009 -0.00225 0.00130 0.00000 60 3PX 0.00003 -0.00074 0.00019 -0.00311 -0.00002 61 3PY 0.00014 -0.00370 -0.00201 -0.00311 -0.00003 62 3PZ 0.00000 0.00003 -0.00010 0.00003 -0.00390 63 4XX 0.00000 0.00000 0.00002 -0.00003 0.00000 64 4YY 0.00000 -0.00004 0.00002 -0.00006 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 66 4XY 0.00000 0.00005 0.00003 0.00019 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 68 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 69 9 O 1S 0.00000 -0.00006 -0.00071 -0.00007 -0.00001 70 2S -0.00002 0.00081 0.01312 0.00199 0.00016 71 2PX -0.00036 0.01713 0.05160 0.01117 0.00059 72 2PY -0.00005 0.00255 0.00965 -0.00072 0.00021 73 2PZ 0.00000 0.00025 0.00087 0.00011 0.00252 74 3S 0.00001 -0.00482 0.01650 -0.00329 0.00086 75 3PX -0.00367 0.03263 0.04215 0.01283 0.00041 76 3PY -0.00085 0.00750 0.01437 -0.00433 0.00046 77 3PZ -0.00006 0.00066 0.00117 0.00011 0.00035 78 4XX -0.00021 0.00272 0.00028 0.00166 0.00006 79 4YY 0.00000 0.00010 0.00109 0.00000 0.00003 80 4ZZ 0.00000 -0.00038 -0.00045 0.00014 0.00002 81 4XY -0.00014 0.00143 0.00301 0.00025 0.00004 82 4XZ -0.00001 0.00009 0.00020 0.00004 0.00154 83 4YZ 0.00000 0.00002 0.00008 0.00000 0.00034 21 22 23 24 25 21 3S 0.22595 22 3PX 0.00000 0.03686 23 3PY 0.00000 0.00000 0.03361 24 3PZ 0.00000 0.00000 0.00000 0.17721 25 4XX -0.00182 0.00000 0.00000 0.00000 0.00269 26 4YY 0.00166 0.00000 0.00000 0.00000 -0.00039 27 4ZZ -0.00699 0.00000 0.00000 0.00000 -0.00008 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00047 0.00000 -0.00113 0.00000 0.00001 32 2S 0.01071 0.00000 0.01421 0.00000 -0.00105 33 2PX 0.00000 0.00833 0.00000 0.00000 0.00000 34 2PY 0.03631 0.00000 0.01191 0.00000 -0.00240 35 2PZ 0.00000 0.00000 0.00000 0.05354 0.00000 36 3S -0.01415 0.00000 0.00480 0.00000 -0.00238 37 3PX 0.00000 0.00338 0.00000 0.00000 0.00000 38 3PY 0.00480 0.00000 0.00036 0.00000 -0.00196 39 3PZ 0.00000 0.00000 0.00000 0.08402 0.00000 40 4XX -0.00238 0.00000 -0.00196 0.00000 0.00006 41 4YY 0.00285 0.00000 0.00094 0.00000 0.00000 42 4ZZ -0.00052 0.00000 -0.00046 0.00000 0.00001 43 4XY 0.00000 0.00044 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 0.00223 0.00000 46 4 H 1S 0.00012 0.00033 -0.00003 0.00016 0.00000 47 2S 0.00068 0.00186 0.00004 0.00370 -0.00009 48 5 H 1S 0.04956 0.02323 0.01569 0.00005 0.00066 49 2S 0.03789 0.01631 0.01414 0.00009 0.00083 50 6 H 1S -0.00374 -0.00042 -0.00319 0.00000 0.00001 51 2S -0.01298 -0.00094 -0.00822 0.00002 0.00048 52 7 H 1S 0.00017 0.00032 -0.00005 0.00003 0.00000 53 2S 0.00137 0.00168 -0.00017 0.00037 -0.00001 54 8 O 1S -0.00013 0.00000 -0.00015 0.00000 0.00000 55 2S 0.00211 0.00043 0.00194 -0.00003 0.00000 56 2PX -0.00027 0.00059 -0.00093 -0.00001 0.00000 57 2PY -0.00439 0.00252 -0.00362 -0.00005 0.00000 58 2PZ -0.00002 -0.00011 -0.00005 -0.00360 0.00000 59 3S 0.01207 -0.00286 0.00976 0.00003 -0.00013 60 3PX -0.00121 0.00068 -0.00290 -0.00007 -0.00003 61 3PY -0.01691 0.00669 -0.00843 -0.00007 -0.00014 62 3PZ -0.00006 -0.00039 -0.00012 -0.01852 0.00001 63 4XX 0.00000 0.00014 -0.00015 0.00000 0.00000 64 4YY -0.00065 0.00032 -0.00044 -0.00001 0.00000 65 4ZZ -0.00005 -0.00006 -0.00013 0.00000 0.00000 66 4XY 0.00004 0.00006 0.00007 0.00000 -0.00001 67 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 68 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00000 69 9 O 1S 0.00112 0.00062 -0.00038 -0.00001 -0.00013 70 2S -0.01787 -0.00903 0.00422 0.00001 0.00284 71 2PX 0.00901 0.00679 0.00297 0.00003 0.00379 72 2PY 0.00245 -0.00127 0.00449 0.00008 0.00270 73 2PZ 0.00017 0.00024 0.00005 0.00165 0.00020 74 3S -0.05036 -0.01785 0.00485 0.00096 0.00305 75 3PX 0.01685 0.00435 0.00371 -0.00022 0.00372 76 3PY 0.00713 -0.00213 0.01161 0.00027 0.00333 77 3PZ 0.00042 0.00031 0.00009 -0.00695 0.00026 78 4XX 0.00257 -0.00023 0.00059 0.00003 0.00011 79 4YY 0.00018 -0.00009 -0.00029 0.00003 0.00025 80 4ZZ -0.00025 0.00045 0.00012 -0.00006 -0.00005 81 4XY 0.00038 0.00012 0.00017 0.00000 0.00013 82 4XZ 0.00003 0.00001 0.00001 0.00098 0.00002 83 4YZ 0.00001 0.00000 0.00000 0.00018 0.00002 26 27 28 29 30 26 4YY 0.00112 27 4ZZ 0.00007 0.00120 28 4XY 0.00000 0.00000 0.00271 29 4XZ 0.00000 0.00000 0.00000 0.00124 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 31 3 C 1S -0.00031 0.00000 0.00000 0.00000 0.00000 32 2S 0.00351 -0.00044 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00187 0.00000 0.00000 34 2PY 0.00277 -0.00102 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00377 36 3S 0.00285 -0.00052 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00044 0.00000 0.00000 38 3PY 0.00094 -0.00046 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00223 40 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 41 4YY -0.00007 -0.00008 0.00000 0.00000 0.00000 42 4ZZ -0.00008 0.00002 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00039 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00024 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00002 -0.00001 -0.00010 0.00002 48 5 H 1S 0.00046 -0.00071 0.00481 0.00001 0.00001 49 2S 0.00029 -0.00050 0.00091 0.00000 0.00000 50 6 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 51 2S -0.00035 0.00005 0.00019 0.00000 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00001 -0.00001 -0.00001 -0.00002 0.00000 54 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00001 0.00000 0.00000 0.00000 0.00000 56 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 57 2PY 0.00003 0.00000 0.00003 0.00000 0.00000 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S 0.00017 0.00002 0.00003 0.00000 0.00001 60 3PX 0.00023 0.00001 0.00026 0.00000 0.00000 61 3PY 0.00046 0.00001 0.00026 -0.00001 0.00001 62 3PZ 0.00001 0.00000 0.00000 0.00010 -0.00007 63 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 65 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4XY 0.00001 0.00000 0.00001 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00001 0.00000 -0.00009 0.00000 0.00000 70 2S -0.00023 -0.00012 0.00168 0.00008 0.00002 71 2PX -0.00073 -0.00047 0.00275 0.00021 0.00005 72 2PY 0.00015 -0.00006 0.00028 0.00007 0.00000 73 2PZ 0.00001 0.00004 0.00009 0.00253 0.00055 74 3S -0.00034 -0.00042 0.00202 0.00008 0.00002 75 3PX -0.00211 -0.00195 0.00090 0.00008 0.00003 76 3PY -0.00061 -0.00035 0.00110 0.00005 0.00000 77 3PZ 0.00003 -0.00005 0.00007 0.00416 0.00101 78 4XX 0.00000 -0.00007 0.00003 0.00001 0.00000 79 4YY -0.00004 0.00000 0.00002 0.00001 0.00000 80 4ZZ 0.00001 0.00002 -0.00001 0.00001 0.00000 81 4XY 0.00001 -0.00005 -0.00005 0.00001 0.00000 82 4XZ 0.00000 0.00000 0.00001 0.00009 -0.00002 83 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00001 31 32 33 34 35 31 3 C 1S 2.05165 32 2S -0.01435 0.33412 33 2PX 0.00000 0.00000 0.34511 34 2PY 0.00000 0.00000 0.00000 0.43260 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39380 36 3S -0.02643 0.20018 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.04874 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.05816 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.14900 40 4XX -0.00142 -0.00043 0.00000 0.00000 0.00000 41 4YY -0.00153 0.00104 0.00000 0.00000 0.00000 42 4ZZ -0.00086 -0.01275 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 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00005 0.00023 -0.00001 0.00062 48 5 H 1S 0.00000 -0.00021 -0.00002 -0.00054 0.00000 49 2S 0.00023 -0.00385 -0.00082 -0.00756 0.00000 50 6 H 1S -0.00234 0.03784 0.05130 0.04711 0.00013 51 2S -0.00171 0.02053 0.02791 0.02793 0.00011 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S -0.00001 0.00025 0.00063 0.00001 0.00003 54 8 O 1S 0.00000 -0.00006 -0.00071 -0.00007 -0.00001 55 2S -0.00002 0.00081 0.01311 0.00199 0.00016 56 2PX -0.00036 0.01713 0.05157 0.01118 0.00059 57 2PY -0.00005 0.00255 0.00966 -0.00072 0.00021 58 2PZ 0.00000 0.00025 0.00087 0.00011 0.00252 59 3S 0.00001 -0.00482 0.01650 -0.00329 0.00086 60 3PX -0.00366 0.03262 0.04213 0.01285 0.00041 61 3PY -0.00086 0.00751 0.01439 -0.00433 0.00046 62 3PZ -0.00006 0.00066 0.00117 0.00011 0.00035 63 4XX -0.00021 0.00272 0.00028 0.00166 0.00006 64 4YY 0.00000 0.00010 0.00109 0.00000 0.00003 65 4ZZ 0.00000 -0.00038 -0.00045 0.00014 0.00002 66 4XY -0.00014 0.00143 0.00301 0.00025 0.00004 67 4XZ -0.00001 0.00009 0.00020 0.00004 0.00154 68 4YZ 0.00000 0.00002 0.00008 0.00000 0.00034 69 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00003 -0.00007 -0.00009 0.00000 71 2PX 0.00000 -0.00004 0.00005 -0.00031 0.00000 72 2PY 0.00000 -0.00020 -0.00014 -0.00035 -0.00001 73 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00013 74 3S -0.00001 -0.00009 -0.00225 0.00130 0.00000 75 3PX 0.00003 -0.00074 0.00019 -0.00311 -0.00002 76 3PY 0.00014 -0.00370 -0.00201 -0.00311 -0.00003 77 3PZ 0.00000 0.00003 -0.00010 0.00003 -0.00390 78 4XX 0.00000 0.00000 0.00002 -0.00003 0.00000 79 4YY 0.00000 -0.00004 0.00002 -0.00006 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 81 4XY 0.00000 0.00005 0.00003 0.00019 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 83 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 37 38 39 40 36 3S 0.22595 37 3PX 0.00000 0.03685 38 3PY 0.00000 0.00000 0.03361 39 3PZ 0.00000 0.00000 0.00000 0.17723 40 4XX -0.00182 0.00000 0.00000 0.00000 0.00269 41 4YY 0.00166 0.00000 0.00000 0.00000 -0.00039 42 4ZZ -0.00699 0.00000 0.00000 0.00000 -0.00008 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 0.00012 0.00033 -0.00003 0.00016 0.00000 47 2S 0.00068 0.00186 0.00003 0.00370 -0.00009 48 5 H 1S -0.00374 -0.00042 -0.00319 0.00000 0.00001 49 2S -0.01298 -0.00094 -0.00822 0.00002 0.00048 50 6 H 1S 0.04956 0.02324 0.01568 0.00005 0.00067 51 2S 0.03789 0.01632 0.01413 0.00009 0.00084 52 7 H 1S 0.00017 0.00032 -0.00005 0.00003 0.00000 53 2S 0.00137 0.00168 -0.00016 0.00037 -0.00001 54 8 O 1S 0.00112 0.00062 -0.00038 -0.00001 -0.00013 55 2S -0.01787 -0.00903 0.00422 0.00001 0.00283 56 2PX 0.00901 0.00678 0.00298 0.00003 0.00378 57 2PY 0.00245 -0.00126 0.00448 0.00008 0.00270 58 2PZ 0.00018 0.00024 0.00005 0.00165 0.00020 59 3S -0.05036 -0.01784 0.00485 0.00096 0.00304 60 3PX 0.01684 0.00435 0.00371 -0.00022 0.00371 61 3PY 0.00714 -0.00213 0.01160 0.00027 0.00333 62 3PZ 0.00042 0.00031 0.00009 -0.00696 0.00026 63 4XX 0.00257 -0.00023 0.00059 0.00003 0.00011 64 4YY 0.00018 -0.00009 -0.00029 0.00003 0.00025 65 4ZZ -0.00025 0.00045 0.00012 -0.00006 -0.00005 66 4XY 0.00038 0.00012 0.00017 0.00000 0.00013 67 4XZ 0.00003 0.00001 0.00001 0.00098 0.00002 68 4YZ 0.00001 0.00000 0.00000 0.00018 0.00002 69 9 O 1S -0.00013 0.00000 -0.00015 0.00000 0.00000 70 2S 0.00211 0.00043 0.00194 -0.00003 0.00000 71 2PX -0.00027 0.00060 -0.00093 -0.00001 0.00000 72 2PY -0.00439 0.00252 -0.00362 -0.00005 0.00000 73 2PZ -0.00002 -0.00011 -0.00005 -0.00360 0.00000 74 3S 0.01207 -0.00285 0.00976 0.00003 -0.00013 75 3PX -0.00121 0.00068 -0.00291 -0.00007 -0.00003 76 3PY -0.01691 0.00669 -0.00843 -0.00007 -0.00014 77 3PZ -0.00005 -0.00039 -0.00012 -0.01852 0.00001 78 4XX 0.00000 0.00014 -0.00015 0.00000 0.00000 79 4YY -0.00065 0.00032 -0.00044 -0.00001 0.00000 80 4ZZ -0.00005 -0.00006 -0.00013 0.00000 0.00000 81 4XY 0.00004 0.00006 0.00007 0.00000 -0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 83 4YZ 0.00000 0.00000 0.00000 -0.00013 0.00000 41 42 43 44 45 41 4YY 0.00112 42 4ZZ 0.00007 0.00120 43 4XY 0.00000 0.00000 0.00271 44 4XZ 0.00000 0.00000 0.00000 0.00124 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00002 -0.00001 -0.00010 0.00002 48 5 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 49 2S -0.00035 0.00005 0.00019 0.00000 0.00000 50 6 H 1S 0.00045 -0.00071 0.00481 0.00001 0.00001 51 2S 0.00029 -0.00050 0.00091 0.00000 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00001 -0.00001 -0.00001 -0.00002 0.00000 54 8 O 1S 0.00001 0.00000 -0.00009 0.00000 0.00000 55 2S -0.00023 -0.00012 0.00168 0.00009 0.00002 56 2PX -0.00073 -0.00046 0.00276 0.00021 0.00005 57 2PY 0.00015 -0.00006 0.00028 0.00007 0.00000 58 2PZ 0.00001 0.00004 0.00009 0.00253 0.00055 59 3S -0.00034 -0.00042 0.00202 0.00008 0.00002 60 3PX -0.00211 -0.00195 0.00090 0.00008 0.00003 61 3PY -0.00061 -0.00035 0.00109 0.00005 0.00000 62 3PZ 0.00003 -0.00005 0.00007 0.00416 0.00101 63 4XX 0.00000 -0.00007 0.00003 0.00001 0.00000 64 4YY -0.00004 0.00000 0.00002 0.00001 0.00000 65 4ZZ 0.00001 0.00002 -0.00001 0.00001 0.00000 66 4XY 0.00001 -0.00005 -0.00005 0.00001 0.00000 67 4XZ 0.00000 0.00000 0.00001 0.00009 -0.00002 68 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00001 69 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00001 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 72 2PY 0.00003 0.00000 0.00003 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00017 0.00002 0.00003 0.00000 0.00001 75 3PX 0.00023 0.00001 0.00026 0.00000 0.00000 76 3PY 0.00046 0.00001 0.00025 -0.00001 0.00001 77 3PZ 0.00001 0.00000 0.00000 0.00010 -0.00007 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00001 0.00000 0.00001 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 46 47 48 49 50 46 4 H 1S 0.22357 47 2S 0.12286 0.20437 48 5 H 1S 0.00000 0.00000 0.21353 49 2S 0.00000 -0.00004 0.09844 0.11910 50 6 H 1S 0.00000 0.00000 0.00000 0.00002 0.21353 51 2S 0.00000 -0.00005 0.00002 0.00089 0.09843 52 7 H 1S -0.00069 -0.01207 0.00000 0.00000 0.00000 53 2S -0.01114 -0.04313 0.00000 -0.00019 0.00000 54 8 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 55 2S -0.00004 -0.00033 0.00000 0.00003 -0.00005 56 2PX -0.00006 -0.00116 0.00000 0.00011 -0.00014 57 2PY -0.00003 -0.00103 0.00000 0.00015 -0.00001 58 2PZ -0.00020 -0.00634 0.00000 0.00000 0.00000 59 3S -0.00156 -0.00155 0.00001 0.00003 -0.00257 60 3PX -0.00137 -0.00404 0.00003 0.00093 -0.00231 61 3PY -0.00061 -0.00345 0.00003 0.00135 -0.00017 62 3PZ -0.00519 -0.02720 0.00000 -0.00001 -0.00007 63 4XX 0.00001 0.00008 0.00000 -0.00001 0.00011 64 4YY 0.00000 -0.00024 0.00000 0.00003 0.00000 65 4ZZ 0.00001 0.00006 0.00000 0.00000 0.00000 66 4XY 0.00001 -0.00003 0.00000 0.00000 0.00002 67 4XZ 0.00006 0.00018 0.00000 0.00000 0.00000 68 4YZ 0.00001 -0.00013 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00001 0.00000 0.00017 0.00000 70 2S -0.00004 -0.00033 -0.00005 -0.00253 0.00000 71 2PX -0.00006 -0.00116 -0.00014 -0.00349 0.00000 72 2PY -0.00003 -0.00103 -0.00001 -0.00018 0.00000 73 2PZ -0.00020 -0.00634 0.00000 -0.00007 0.00000 74 3S -0.00156 -0.00155 -0.00257 -0.01412 0.00001 75 3PX -0.00137 -0.00404 -0.00231 -0.00926 0.00003 76 3PY -0.00061 -0.00345 -0.00017 -0.00052 0.00003 77 3PZ -0.00519 -0.02720 -0.00007 -0.00033 0.00000 78 4XX 0.00001 0.00008 0.00011 0.00036 0.00000 79 4YY 0.00000 -0.00024 0.00000 0.00015 0.00000 80 4ZZ 0.00001 0.00006 0.00000 0.00012 0.00000 81 4XY 0.00001 -0.00003 0.00002 0.00007 0.00000 82 4XZ 0.00006 0.00018 0.00000 0.00000 0.00000 83 4YZ 0.00001 -0.00013 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.11909 52 7 H 1S 0.00000 0.22295 53 2S -0.00019 0.11009 0.15025 54 8 O 1S 0.00017 0.00000 0.00007 2.07554 55 2S -0.00253 -0.00005 -0.00106 -0.04170 0.50670 56 2PX -0.00349 -0.00011 -0.00200 0.00000 0.00000 57 2PY -0.00018 -0.00004 -0.00111 0.00000 0.00000 58 2PZ -0.00007 -0.00006 -0.00176 0.00000 0.00000 59 3S -0.01412 -0.00200 -0.00490 -0.04052 0.44883 60 3PX -0.00926 -0.00198 -0.00509 0.00000 0.00000 61 3PY -0.00052 -0.00049 -0.00319 0.00000 0.00000 62 3PZ -0.00033 -0.00158 -0.00751 0.00000 0.00000 63 4XX 0.00036 0.00009 0.00058 -0.00060 0.00164 64 4YY 0.00015 0.00000 -0.00024 -0.00043 -0.00421 65 4ZZ 0.00012 0.00000 0.00003 -0.00038 -0.00580 66 4XY 0.00007 0.00003 -0.00002 0.00000 0.00000 67 4XZ 0.00000 0.00003 0.00011 0.00000 0.00000 68 4YZ 0.00000 0.00001 -0.00002 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00007 0.00000 0.00000 70 2S 0.00003 -0.00005 -0.00106 0.00000 0.00000 71 2PX 0.00011 -0.00011 -0.00200 0.00000 0.00000 72 2PY 0.00015 -0.00004 -0.00111 0.00000 -0.00001 73 2PZ 0.00000 -0.00006 -0.00176 0.00000 0.00000 74 3S 0.00003 -0.00201 -0.00490 -0.00001 0.00034 75 3PX 0.00093 -0.00198 -0.00509 0.00000 0.00000 76 3PY 0.00135 -0.00049 -0.00319 0.00003 -0.00064 77 3PZ -0.00001 -0.00158 -0.00751 0.00000 0.00000 78 4XX -0.00001 0.00009 0.00058 0.00000 0.00000 79 4YY 0.00003 0.00000 -0.00024 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00003 0.00000 0.00000 81 4XY 0.00000 0.00003 -0.00002 0.00000 0.00000 82 4XZ 0.00000 0.00003 0.00011 0.00000 0.00000 83 4YZ 0.00000 0.00001 -0.00002 0.00000 0.00000 56 57 58 59 60 56 2PX 0.53915 57 2PY 0.00000 0.66470 58 2PZ 0.00000 0.00000 0.82411 59 3S 0.00000 0.00000 0.00000 0.73077 60 3PX 0.14001 0.00000 0.00000 0.00000 0.14727 61 3PY 0.00000 0.21208 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.29537 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 0.00145 0.00000 64 4YY 0.00000 0.00000 0.00000 -0.01156 0.00000 65 4ZZ 0.00000 0.00000 0.00000 -0.00791 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 70 2S 0.00000 -0.00001 0.00000 0.00034 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 72 2PY 0.00000 -0.00009 0.00000 -0.00118 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00119 0.00000 0.00594 0.00000 75 3PX -0.00002 0.00000 0.00000 0.00000 0.00016 76 3PY 0.00000 -0.00630 0.00000 -0.00578 0.00000 77 3PZ 0.00000 0.00000 0.00041 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YY 0.00000 0.00001 0.00000 -0.00030 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PY 0.27081 62 3PZ 0.00000 0.42625 63 4XX 0.00000 0.00000 0.00097 64 4YY 0.00000 0.00000 -0.00013 0.00295 65 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00070 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 O 1S 0.00003 0.00000 0.00000 0.00000 0.00000 70 2S -0.00064 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY -0.00630 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00000 0.00041 0.00000 0.00000 0.00000 74 3S -0.00579 0.00000 -0.00001 -0.00030 0.00002 75 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 76 3PY -0.02568 0.00000 -0.00014 0.00003 0.00004 77 3PZ 0.00000 0.00397 0.00000 0.00000 0.00000 78 4XX -0.00014 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00003 0.00000 0.00000 0.00003 0.00000 80 4ZZ 0.00004 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 0.00002 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00164 67 4XZ 0.00000 0.00061 68 4YZ 0.00000 0.00000 0.00148 69 9 O 1S 0.00000 0.00000 0.00000 2.07554 70 2S 0.00000 0.00000 0.00000 -0.04170 0.50670 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 0.00000 0.00000 -0.04052 0.44884 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00060 0.00164 79 4YY 0.00000 0.00000 0.00000 -0.00043 -0.00421 80 4ZZ 0.00000 0.00000 0.00000 -0.00038 -0.00580 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 71 72 73 74 75 71 2PX 0.53917 72 2PY 0.00000 0.66466 73 2PZ 0.00000 0.00000 0.82411 74 3S 0.00000 0.00000 0.00000 0.73080 75 3PX 0.14003 0.00000 0.00000 0.00000 0.14730 76 3PY 0.00000 0.21206 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.29537 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00144 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.01156 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00791 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 76 77 78 79 80 76 3PY 0.27078 77 3PZ 0.00000 0.42625 78 4XX 0.00000 0.00000 0.00097 79 4YY 0.00000 0.00000 -0.00013 0.00295 80 4ZZ 0.00000 0.00000 0.00003 -0.00010 0.00070 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 81 82 83 81 4XY 0.00164 82 4XZ 0.00000 0.00061 83 4YZ 0.00000 0.00000 0.00148 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71049 3 2PX 0.67257 4 2PY 0.53053 5 2PZ 0.78002 6 3S 0.45823 7 3PX 0.18293 8 3PY 0.09873 9 3PZ 0.29802 10 4XX 0.00608 11 4YY 0.00370 12 4ZZ 0.00870 13 4XY 0.02469 14 4XZ 0.02008 15 4YZ 0.01139 16 2 C 1S 1.99165 17 2S 0.70769 18 2PX 0.62554 19 2PY 0.77083 20 2PZ 0.64300 21 3S 0.44910 22 3PX 0.11663 23 3PY 0.16230 24 3PZ 0.43842 25 4XX 0.01376 26 4YY 0.00874 27 4ZZ -0.02627 28 4XY 0.02046 29 4XZ 0.00897 30 4YZ 0.00898 31 3 C 1S 1.99165 32 2S 0.70769 33 2PX 0.62556 34 2PY 0.77078 35 2PZ 0.64302 36 3S 0.44911 37 3PX 0.11665 38 3PY 0.16227 39 3PZ 0.43843 40 4XX 0.01377 41 4YY 0.00874 42 4ZZ -0.02627 43 4XY 0.02046 44 4XZ 0.00897 45 4YZ 0.00898 46 4 H 1S 0.53981 47 2S 0.32558 48 5 H 1S 0.52714 49 2S 0.30801 50 6 H 1S 0.52714 51 2S 0.30801 52 7 H 1S 0.53977 53 2S 0.30149 54 8 O 1S 1.99238 55 2S 0.90236 56 2PX 0.81763 57 2PY 0.96238 58 2PZ 1.13056 59 3S 1.00045 60 3PX 0.40388 61 3PY 0.56003 62 3PZ 0.68728 63 4XX 0.01030 64 4YY -0.00009 65 4ZZ -0.01417 66 4XY 0.01075 67 4XZ 0.00485 68 4YZ 0.00407 69 9 O 1S 1.99238 70 2S 0.90236 71 2PX 0.81767 72 2PY 0.96234 73 2PZ 1.13055 74 3S 1.00047 75 3PX 0.40392 76 3PY 0.55999 77 3PZ 0.68728 78 4XX 0.01030 79 4YY -0.00008 80 4ZZ -0.01417 81 4XY 0.01075 82 4XZ 0.00485 83 4YZ 0.00407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655150 -0.060715 -0.060717 0.352097 0.006382 0.006381 2 C -0.060715 4.824611 0.629383 0.007490 0.372552 -0.041801 3 C -0.060717 0.629383 4.824627 0.007485 -0.041805 0.372555 4 H 0.352097 0.007490 0.007485 0.673670 -0.000051 -0.000051 5 H 0.006382 0.372552 -0.041805 -0.000051 0.529496 0.000924 6 H 0.006381 -0.041801 0.372555 -0.000051 0.000924 0.529479 7 H 0.370672 0.004580 0.004582 -0.067021 -0.000198 -0.000198 8 O 0.264438 -0.046110 0.249810 -0.054117 0.002674 -0.034819 9 O 0.264410 0.249819 -0.046102 -0.054113 -0.034823 0.002674 7 8 9 1 C 0.370672 0.264438 0.264410 2 C 0.004580 -0.046110 0.249819 3 C 0.004582 0.249810 -0.046102 4 H -0.067021 -0.054117 -0.054113 5 H -0.000198 0.002674 -0.034823 6 H -0.000198 -0.034819 0.002674 7 H 0.593397 -0.032278 -0.032281 8 O -0.032278 8.165747 -0.042680 9 O -0.032281 -0.042680 8.165767 Mulliken charges: 1 1 C 0.201904 2 C 0.060192 3 C 0.060182 4 H 0.134611 5 H 0.164847 6 H 0.164855 7 H 0.158743 8 O -0.472664 9 O -0.472670 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.495259 2 C 0.225038 3 C 0.225037 8 O -0.472664 9 O -0.472670 APT charges: 1 1 C 0.770000 2 C 0.237614 3 C 0.237560 4 H -0.097150 5 H 0.082437 6 H 0.082455 7 H -0.046141 8 O -0.633393 9 O -0.633383 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.626710 2 C 0.320051 3 C 0.320015 8 O -0.633393 9 O -0.633383 Electronic spatial extent (au): = 296.4226 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5948 Y= 0.0000 Z= 0.3880 Tot= 0.7102 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0496 YY= -30.8550 ZZ= -29.5568 XY= -0.0009 XZ= -0.0995 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7708 YY= -3.0345 ZZ= -1.7363 XY= -0.0009 XZ= -0.0995 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0990 YYY= 0.0025 ZZZ= -0.8357 XYY= -6.3059 XXY= -0.0024 XXZ= -0.3959 XZZ= 3.2719 YZZ= -0.0004 YYZ= 0.3638 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.6483 YYYY= -155.0387 ZZZZ= -35.1763 XXXY= 0.0038 XXXZ= -3.0381 YYYX= -0.0025 YYYZ= 0.0003 ZZZX= 0.1113 ZZZY= 0.0001 XXYY= -46.7610 XXZZ= -36.6525 YYZZ= -32.2960 XXYZ= 0.0007 YYXZ= -0.0872 ZZXY= 0.0003 N-N= 1.776668215362D+02 E-N=-9.803393800010D+02 KE= 2.647887111911D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176774 29.026911 2 O -19.176769 29.027120 3 O -10.292825 15.888545 4 O -10.235167 15.873850 5 O -10.234266 15.887495 6 O -1.109349 2.289670 7 O -1.013679 2.786214 8 O -0.769480 1.767389 9 O -0.650082 1.926400 10 O -0.613119 1.765233 11 O -0.539389 1.341781 12 O -0.505188 1.277503 13 O -0.452063 1.631031 14 O -0.441406 1.749991 15 O -0.388727 2.034522 16 O -0.367180 2.411992 17 O -0.352465 1.370631 18 O -0.337705 2.362266 19 O -0.195942 1.975813 20 V 0.037955 1.654320 21 V 0.115651 1.810862 22 V 0.119245 1.063329 23 V 0.130579 1.302408 24 V 0.141157 1.852035 25 V 0.166538 1.457686 26 V 0.166750 1.209425 27 V 0.194718 2.513572 28 V 0.324190 1.770353 29 V 0.391478 2.409704 30 V 0.482858 1.804199 31 V 0.518153 2.098768 32 V 0.533230 2.401397 33 V 0.545205 2.660924 34 V 0.580444 1.856156 35 V 0.604330 2.568120 36 V 0.622946 2.168005 37 V 0.668677 2.012106 38 V 0.729494 2.130074 39 V 0.809706 2.683129 40 V 0.827846 2.796766 41 V 0.832492 2.633829 42 V 0.868411 2.432573 43 V 0.898912 2.691993 44 V 0.960053 3.301493 45 V 1.007028 2.498572 46 V 1.034377 2.497989 47 V 1.057478 3.079527 48 V 1.059646 2.787368 49 V 1.153590 2.737966 50 V 1.213440 2.662501 51 V 1.287015 3.091367 52 V 1.393862 2.491802 53 V 1.441321 2.704896 54 V 1.454431 2.736804 55 V 1.518224 2.852363 56 V 1.571260 2.712089 57 V 1.685386 2.815720 58 V 1.716414 2.747181 59 V 1.861248 3.319305 60 V 1.911260 3.618613 61 V 1.937138 3.621147 62 V 1.979489 3.840430 63 V 1.993343 3.554229 64 V 2.063999 3.604793 65 V 2.142399 3.557162 66 V 2.187382 3.889508 67 V 2.242749 3.531751 68 V 2.267549 3.591472 69 V 2.378035 3.637199 70 V 2.420528 3.728411 71 V 2.522649 3.775895 72 V 2.551385 4.350715 73 V 2.689557 4.423520 74 V 2.715732 4.283897 75 V 2.728574 4.876796 76 V 2.868729 4.609110 77 V 2.904505 4.700125 78 V 3.102708 4.777155 79 V 3.911340 10.626599 80 V 4.029303 11.035550 81 V 4.145996 10.298892 82 V 4.293926 10.139437 83 V 4.337285 10.004319 Total kinetic energy from orbitals= 2.647887111911D+02 Exact polarizability: 40.129 0.000 37.495 0.077 -0.001 22.090 Approx polarizability: 51.834 0.004 68.275 -0.488 -0.002 30.557 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.4555 -0.6713 0.0010 0.0011 0.0013 4.2896 Low frequencies --- 152.5397 509.6486 715.5395 Diagonal vibrational polarizability: 4.9475308 3.8893825 16.5891657 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 152.5397 509.6486 715.5395 Red. masses -- 2.6200 4.5517 1.4489 Frc consts -- 0.0359 0.6966 0.4371 IR Inten -- 11.3009 0.1353 44.0421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.18 0.00 0.07 0.00 0.04 0.00 -0.01 2 6 0.02 0.00 0.10 0.01 0.00 0.34 -0.02 0.00 0.09 3 6 0.02 0.00 0.10 -0.01 0.00 -0.34 -0.02 0.00 0.09 4 1 -0.55 0.00 0.37 0.00 0.13 0.00 0.07 0.00 -0.01 5 1 0.03 0.00 0.21 0.03 0.01 0.58 -0.02 0.05 -0.69 6 1 0.03 0.00 0.21 -0.03 0.01 -0.58 -0.02 -0.05 -0.69 7 1 0.25 0.00 0.54 0.00 -0.03 0.00 0.04 0.00 -0.01 8 8 0.01 0.02 -0.18 -0.01 -0.03 0.18 0.00 0.09 -0.02 9 8 0.01 -0.02 -0.18 0.01 -0.03 -0.18 0.00 -0.09 -0.02 4 5 6 A A A Frequencies -- 724.7344 780.3603 885.4874 Red. masses -- 3.6127 1.2719 8.1807 Frc consts -- 1.1180 0.4563 3.7793 IR Inten -- 13.2181 0.2005 15.8902 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.05 0.00 0.01 0.00 0.00 -0.26 0.00 2 6 -0.11 -0.01 -0.07 0.00 -0.01 -0.11 -0.19 0.33 0.00 3 6 -0.11 0.01 -0.07 0.00 -0.01 0.11 0.19 0.33 0.00 4 1 0.34 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 5 1 0.13 0.21 0.53 0.06 0.01 0.70 -0.20 0.34 0.16 6 1 0.13 -0.21 0.53 -0.06 0.01 -0.70 0.20 0.34 -0.16 7 1 0.08 0.00 -0.04 0.00 -0.01 0.00 0.00 0.25 0.00 8 8 0.01 0.26 0.00 -0.01 0.00 0.01 0.28 -0.18 0.00 9 8 0.01 -0.26 0.00 0.01 0.00 -0.01 -0.28 -0.18 0.00 7 8 9 A A A Frequencies -- 944.0785 1008.9940 1023.9272 Red. masses -- 3.4682 4.6330 5.3983 Frc consts -- 1.8212 2.7790 3.3346 IR Inten -- 90.8751 15.8106 15.8882 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.34 0.00 0.00 -0.14 0.00 0.45 0.00 0.12 2 6 0.05 0.03 -0.02 0.32 -0.03 0.01 -0.22 0.00 0.02 3 6 -0.05 0.03 0.02 -0.32 -0.03 -0.01 -0.22 0.00 0.02 4 1 0.00 0.18 0.00 0.00 0.38 0.00 0.49 0.00 0.08 5 1 0.33 0.32 -0.10 0.49 0.16 0.01 -0.32 -0.08 -0.01 6 1 -0.33 0.32 0.10 -0.50 0.16 -0.01 -0.32 0.08 -0.01 7 1 0.00 0.58 0.00 0.00 0.11 0.00 0.39 0.00 0.05 8 8 -0.02 -0.19 -0.04 0.19 0.05 0.00 -0.01 -0.17 -0.07 9 8 0.02 -0.19 0.04 -0.19 0.05 0.00 -0.01 0.17 -0.07 10 11 12 A A A Frequencies -- 1121.0750 1167.2219 1205.5828 Red. masses -- 1.7694 1.5610 2.3240 Frc consts -- 1.3102 1.2531 1.9901 IR Inten -- 34.1543 14.3995 171.1964 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.09 -0.09 0.00 0.16 0.12 0.00 0.03 2 6 0.11 -0.06 -0.01 -0.02 0.03 0.01 0.11 0.02 -0.01 3 6 0.11 0.06 -0.01 -0.02 -0.03 0.01 0.11 -0.02 -0.01 4 1 0.32 0.00 -0.01 0.58 0.00 -0.09 0.05 0.00 0.05 5 1 -0.31 -0.54 0.03 0.13 0.20 -0.03 0.50 0.43 -0.04 6 1 -0.31 0.54 0.03 0.13 -0.20 -0.03 0.50 -0.43 -0.04 7 1 -0.19 0.00 -0.16 -0.59 0.00 -0.37 0.11 0.00 0.02 8 8 -0.08 0.04 -0.02 0.04 -0.03 -0.05 -0.17 -0.02 0.00 9 8 -0.08 -0.04 -0.02 0.04 0.03 -0.05 -0.17 0.02 0.00 13 14 15 A A A Frequencies -- 1220.6923 1315.5971 1466.7580 Red. masses -- 1.0786 1.2804 1.3629 Frc consts -- 0.9470 1.3057 1.7276 IR Inten -- 0.7384 2.4683 8.3181 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 2 6 0.03 0.00 -0.01 0.08 0.06 -0.01 -0.06 -0.04 0.01 3 6 -0.03 0.00 0.01 -0.08 0.06 0.01 0.06 -0.04 -0.01 4 1 0.00 -0.63 0.00 0.00 0.45 0.00 0.00 0.71 0.00 5 1 -0.06 -0.10 0.00 -0.40 -0.46 0.04 0.12 0.17 -0.01 6 1 0.06 -0.10 0.00 0.40 -0.46 -0.04 -0.12 0.17 0.01 7 1 0.00 0.76 0.00 0.00 0.16 0.00 0.00 0.62 0.00 8 8 -0.01 0.01 0.03 -0.02 -0.04 -0.01 -0.05 0.02 0.00 9 8 0.01 0.01 -0.03 0.02 -0.04 0.01 0.05 0.02 0.00 16 17 18 A A A Frequencies -- 1567.4252 1702.8262 2973.7883 Red. masses -- 1.1056 5.8160 1.0725 Frc consts -- 1.6003 9.9360 5.5881 IR Inten -- 7.2667 29.6409 125.8349 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.02 0.03 0.00 -0.01 -0.04 0.00 -0.07 2 6 0.01 0.00 0.00 0.07 0.46 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.07 -0.46 -0.01 0.00 0.00 0.00 4 1 0.65 0.00 -0.27 0.04 0.00 0.00 0.33 0.00 0.92 5 1 0.01 0.00 0.00 -0.52 -0.04 0.05 0.00 0.00 0.00 6 1 0.01 0.00 0.00 -0.52 0.04 0.05 0.00 0.00 0.00 7 1 0.45 0.00 0.54 0.07 0.00 0.03 0.11 0.00 -0.13 8 8 -0.01 -0.01 0.00 -0.03 0.04 0.01 0.00 0.00 0.00 9 8 -0.01 0.01 0.00 -0.03 -0.04 0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 3115.3789 3300.7711 3326.1408 Red. masses -- 1.0976 1.0885 1.1130 Frc consts -- 6.2766 6.9875 7.2548 IR Inten -- 50.3049 1.4496 1.6092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 0.04 0.00 -0.05 0.05 0.00 3 6 0.00 0.00 0.00 0.04 0.04 0.00 -0.05 -0.05 0.00 4 1 -0.06 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.01 0.00 0.00 0.52 -0.48 -0.03 0.51 -0.48 -0.03 6 1 0.01 0.00 0.00 -0.52 -0.48 0.03 0.51 0.48 -0.03 7 1 0.72 0.00 -0.67 0.00 0.00 0.00 -0.01 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.58238 210.82720 397.22766 X 0.00043 0.99999 0.00426 Y 1.00000 -0.00043 0.00000 Z 0.00000 -0.00426 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.42967 0.41083 0.21805 Rotational constants (GHZ): 8.95287 8.56029 4.54334 Zero-point vibrational energy 180807.0 (Joules/Mol) 43.21391 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.47 733.27 1029.50 1042.73 1122.76 (Kelvin) 1274.02 1358.32 1451.72 1473.20 1612.97 1679.37 1734.56 1756.30 1892.85 2110.34 2255.17 2449.98 4278.61 4482.33 4749.07 4785.57 Zero-point correction= 0.068866 (Hartree/Particle) Thermal correction to Energy= 0.073116 Thermal correction to Enthalpy= 0.074060 Thermal correction to Gibbs Free Energy= 0.041837 Sum of electronic and zero-point Energies= -267.041613 Sum of electronic and thermal Energies= -267.037363 Sum of electronic and thermal Enthalpies= -267.036419 Sum of electronic and thermal Free Energies= -267.068642 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.881 14.241 67.819 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.338 Vibrational 44.103 8.280 4.741 Vibration 1 0.619 1.900 2.640 Vibration 2 0.865 1.229 0.634 Q Log10(Q) Ln(Q) Total Bot 0.570540D-19 -19.243714 -44.310289 Total V=0 0.270559D+13 12.432261 28.626339 Vib (Bot) 0.510605D-31 -31.291915 -72.052297 Vib (Bot) 1 0.132831D+01 0.123298 0.283904 Vib (Bot) 2 0.319711D+00 -0.495242 -1.140336 Vib (V=0) 0.242137D+01 0.384060 0.884332 Vib (V=0) 1 0.191929D+01 0.283141 0.651957 Vib (V=0) 2 0.109348D+01 0.038810 0.089363 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.465110D+05 4.667556 10.747444 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092967 0.000013484 -0.000102561 2 6 -0.000054300 0.000059058 0.000006836 3 6 -0.000029185 -0.000044188 -0.000008790 4 1 -0.000036522 0.000001733 0.000006724 5 1 0.000000988 -0.000001967 -0.000001221 6 1 0.000002063 0.000004781 0.000002531 7 1 0.000032575 -0.000008536 0.000013367 8 8 -0.000000955 0.000009163 0.000038710 9 8 -0.000007631 -0.000033529 0.000044403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102561 RMS 0.000036606 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050359 RMS 0.000022901 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00281 0.01131 0.02190 0.03493 0.08372 Eigenvalues --- 0.09255 0.10352 0.10679 0.11508 0.12084 Eigenvalues --- 0.20764 0.26509 0.26680 0.29230 0.32175 Eigenvalues --- 0.34983 0.37905 0.38481 0.38966 0.42473 Eigenvalues --- 0.58850 Angle between quadratic step and forces= 37.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012252 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08617 -0.00001 0.00000 -0.00001 -0.00001 2.08616 R2 2.06617 0.00002 0.00000 0.00003 0.00003 2.06620 R3 2.69843 0.00002 0.00000 0.00006 0.00006 2.69849 R4 2.69850 0.00001 0.00000 0.00000 0.00000 2.69849 R5 2.51348 0.00003 0.00000 0.00006 0.00006 2.51355 R6 2.03789 0.00000 0.00000 -0.00001 -0.00001 2.03787 R7 2.62554 0.00003 0.00000 0.00006 0.00006 2.62560 R8 2.03789 0.00000 0.00000 -0.00001 -0.00001 2.03787 R9 2.62557 0.00003 0.00000 0.00003 0.00003 2.62560 A1 1.93579 0.00000 0.00000 0.00004 0.00004 1.93583 A2 1.91044 -0.00002 0.00000 -0.00025 -0.00025 1.91019 A3 1.91044 -0.00002 0.00000 -0.00025 -0.00025 1.91019 A4 1.91573 0.00003 0.00000 0.00021 0.00021 1.91594 A5 1.91560 0.00005 0.00000 0.00034 0.00034 1.91594 A6 1.87481 -0.00004 0.00000 -0.00009 -0.00009 1.87472 A7 2.31350 0.00001 0.00000 0.00008 0.00008 2.31358 A8 1.92814 -0.00003 0.00000 -0.00008 -0.00008 1.92806 A9 2.04062 0.00002 0.00000 0.00000 0.00000 2.04062 A10 2.31357 0.00000 0.00000 0.00001 0.00001 2.31358 A11 1.92806 -0.00001 0.00000 0.00001 0.00001 1.92806 A12 2.04063 0.00001 0.00000 -0.00001 -0.00001 2.04062 A13 1.81608 0.00004 0.00000 0.00013 0.00013 1.81621 A14 1.81603 0.00005 0.00000 0.00018 0.00018 1.81621 D1 1.75519 -0.00003 0.00000 -0.00012 -0.00012 1.75507 D2 -2.39952 -0.00002 0.00000 -0.00010 -0.00010 -2.39962 D3 -0.31760 0.00003 0.00000 0.00037 0.00037 -0.31723 D4 -1.75523 0.00003 0.00000 0.00017 0.00017 -1.75507 D5 2.39956 0.00001 0.00000 0.00006 0.00006 2.39962 D6 0.31755 -0.00003 0.00000 -0.00033 -0.00033 0.31723 D7 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D8 3.09282 0.00001 0.00000 -0.00001 -0.00001 3.09281 D9 -3.09270 -0.00001 0.00000 -0.00011 -0.00011 -3.09281 D10 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D11 -0.19853 0.00001 0.00000 0.00015 0.00015 -0.19838 D12 2.98330 0.00001 0.00000 0.00021 0.00021 2.98351 D13 0.19864 -0.00002 0.00000 -0.00026 -0.00026 0.19838 D14 -2.98339 -0.00001 0.00000 -0.00011 -0.00011 -2.98351 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000462 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-5.156536D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.104 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4279 -DE/DX = 0.0 ! ! R4 R(1,9) 1.428 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3301 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0784 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3894 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0784 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3894 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.9128 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.46 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.4602 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7634 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7559 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.4186 -DE/DX = 0.0 ! ! A7 A(3,2,5) 132.5539 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.4745 -DE/DX = 0.0 ! ! A9 A(5,2,9) 116.9189 -DE/DX = 0.0 ! ! A10 A(2,3,6) 132.5578 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.4694 -DE/DX = 0.0 ! ! A12 A(6,3,8) 116.9196 -DE/DX = 0.0 ! ! A13 A(1,8,3) 104.0538 -DE/DX = 0.0 ! ! A14 A(1,9,2) 104.0509 -DE/DX = 0.0001 ! ! D1 D(4,1,8,3) 100.565 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -137.4822 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -18.197 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -100.5674 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 137.4845 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 18.1944 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0108 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 177.2056 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -177.1985 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) -0.0037 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) -11.375 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 170.9302 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) 11.3812 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -170.9359 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-1-10-2\Freq\RB3LYP\6-31G(d)\C3H4O2\SCAN-USER-1\24-Nov-201 6\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\Title Card Required\\0,1\C,1.136856,-0.000189,0.093889\C,-0.98122 7,0.665181,0.031553\C,-0.981463,-0.664897,0.031593\H,1.53452,-0.000269 ,1.123731\H,-1.774454,1.39463,0.072163\H,-1.774908,-1.394116,0.072095\ H,1.94905,-0.000232,-0.638091\O,0.313619,-1.151011,-0.098267\O,0.31398 1,1.150939,-0.098247\\Version=ES64L-G09RevD.01\State=1-A\HF=-267.11047 91\RMSD=2.807e-09\RMSF=3.661e-05\ZeroPoint=0.0688657\Thermal=0.0731159 \Dipole=-0.2340275,0.0000107,0.1526374\DipoleDeriv=1.0445022,-0.000072 1,0.1423818,-0.0000482,0.5342138,-0.0000104,0.2126386,-0.0000385,0.731 285,0.5634831,0.347893,-0.0600176,0.3130962,0.2654727,-0.0288672,-0.05 45286,-0.0925778,-0.1161123,0.5632609,-0.3479784,-0.0599773,-0.3132049 ,0.2655695,0.028887,-0.0543953,0.0927168,-0.1161496,-0.0901867,0.00001 63,-0.0404089,0.0000276,0.0295886,0.0000076,-0.1670773,0.0000294,-0.23 08523,0.0127091,0.0308395,0.0092927,0.0416824,0.0662469,0.0009436,0.01 20226,-0.0016496,0.1683549,0.0127066,-0.0308097,0.0092969,-0.0416477,0 .0662887,-0.0009515,0.0119821,0.0015779,0.16837,-0.1178769,0.0000251,0 .0650927,0.0000045,0.0473952,-0.0000034,0.0990444,-0.0000143,-0.067940 3,-0.9942863,0.3632868,-0.0328674,-0.1268077,-0.6374141,-0.0900765,-0. 0298712,-0.1093687,-0.2684789,-0.9943119,-0.3632006,-0.0327928,0.12689 76,-0.6373613,0.0900706,-0.0298153,0.1093247,-0.2684765\Polar=40.12924 24,0.0000726,37.4948948,0.0772372,-0.0006097,22.0904671\PG=C01 [X(C3H4 O2)]\NImag=0\\0.64827909,-0.00001000,0.34940569,-0.04624703,0.00000238 ,0.62482640,-0.05385885,0.06086866,0.00760403,0.61228841,0.02887787,0. 00731374,-0.00046376,-0.15561741,0.93077369,-0.00090834,-0.01309240,0. 00222828,-0.03085760,-0.00057547,0.08881998,-0.05388127,-0.06084505,0. 00760506,-0.06217355,0.02186129,-0.00670054,0.61234954,-0.02885771,0.0 0733499,0.00046447,-0.02203597,-0.55081765,0.00467616,0.15574108,0.930 67476,-0.00090720,0.01309801,0.00222489,-0.00670734,-0.00466235,-0.045 93452,-0.03083557,0.00060133,0.08881265,-0.08245901,0.00000654,-0.0582 3255,0.00254441,0.00161193,0.00131825,0.00254648,-0.00161353,0.0013171 0,0.08920233,0.00000811,-0.04435739,0.00001348,-0.00796853,-0.00285607 ,0.00478860,0.00796643,-0.00285741,-0.00479051,-0.00000304,0.06338222, -0.06438833,0.00001496,-0.27118545,-0.00115700,-0.00178705,-0.00085535 ,-0.00115597,0.00178702,-0.00085546,0.08358717,-0.00001654,0.28271199, -0.00386216,-0.00493939,0.00214918,-0.21467360,0.15353610,0.01120004,0 .00758254,-0.00195845,-0.00077290,-0.00031184,0.00057290,-0.00010313,0 .23153865,-0.00425944,-0.00294449,0.00029456,0.16089149,-0.21009889,-0 .00648404,0.02114744,-0.00290685,-0.00176040,-0.00008381,0.00030069,0. 00005531,-0.16520208,0.20552573,0.00043551,-0.00163880,0.00144090,0.01 066025,-0.00553555,-0.02429278,-0.00117471,-0.00048924,-0.00113602,-0. 00038152,0.00050486,-0.00027634,-0.01150546,0.00778638,0.01865031,-0.0 0385921,0.00493919,0.00214893,0.00757709,0.00195604,-0.00077206,-0.214 76911,-0.15353764,0.01118110,-0.00031204,-0.00057276,-0.00010321,-0.00 025377,-0.00044329,-0.00008011,0.23163701,0.00425937,-0.00294684,-0.00 029578,-0.02114916,-0.00289995,0.00175778,-0.16089467,-0.21000747,0.00 645894,0.00008404,0.00030085,-0.00005517,0.00044326,-0.00044157,0.0000 7458,0.16519661,0.20542710,0.00043732,0.00163703,0.00144029,-0.0011704 3,0.00049685,-0.00113870,0.01063359,0.00550094,-0.02428577,-0.00038157 ,-0.00050434,-0.00027648,-0.00008026,-0.00007438,-0.00174070,-0.011484 57,-0.00775971,0.01864664,-0.18510978,0.00000688,0.12760785,-0.0004944 8,0.00247607,0.00133120,-0.00049436,-0.00247749,0.00133201,0.01061213, -0.00000053,-0.00605462,-0.00068184,-0.00026866,0.00046419,-0.00068196 ,0.00026906,0.00046435,0.21146100,0.00000495,-0.05046265,-0.00000787,- 0.00186008,-0.00573033,-0.00215811,0.00185987,-0.00573022,0.00215728,- 0.00000103,0.00626037,0.00000154,0.00123316,0.00071432,-0.00041626,-0. 00123255,0.00071457,0.00041633,-0.00001276,0.05855070,0.13729809,-0.00 001187,-0.19429669,-0.00277645,0.00035175,-0.00044675,-0.00277717,-0.0 0035157,-0.00044652,0.02181344,-0.00000234,-0.01990833,-0.00034166,-0. 00015990,0.00009507,-0.00034174,0.00016011,0.00009518,-0.14025371,0.00 001019,0.19040460,-0.13264348,-0.03351879,-0.02132420,-0.07475645,0.03 664878,0.01466065,-0.21639188,0.09137471,0.01072537,-0.01091866,-0.028 77224,-0.00531590,0.00293487,0.00126976,0.00164118,-0.02227261,0.01306 167,-0.00005591,-0.01730955,-0.03160604,-0.00631140,0.42658098,-0.0223 4435,-0.13167690,-0.01940635,0.03494125,-0.04093256,-0.00380658,0.0480 9043,-0.12478714,-0.01490254,-0.01525066,-0.01007973,-0.01231530,-0.00 286196,-0.00359583,0.00112273,-0.01916536,0.01344858,0.00141090,-0.009 45110,-0.00215150,0.00077596,-0.03119431,0.35474859,-0.01286659,-0.027 37568,-0.08334100,0.01077733,-0.00246933,0.01388986,0.01362840,-0.0146 5856,-0.03226639,-0.02452534,-0.02482047,0.00532186,0.00031078,0.00064 898,0.00881933,-0.00085812,0.00030807,-0.00156037,0.00755516,0.0134049 1,0.01225291,0.00754077,0.05104157,0.07757095,-0.13260533,0.03349195,- 0.02131127,-0.21645299,-0.09135067,0.01072839,-0.07476839,-0.03663499, 0.01466743,-0.01090379,0.02876966,-0.00530901,-0.02227284,-0.01305142, -0.00005933,0.00293459,-0.00127018,0.00163748,-0.01730116,0.03161448,- 0.00630940,0.04477679,0.01723607,-0.00156240,0.42659311,0.02232119,-0. 13166615,0.01939887,-0.04807025,-0.12475199,0.01489406,-0.03492682,-0. 04090300,0.00380026,0.01524955,-0.01009355,0.01231523,0.01917645,0.013 44689,-0.00140870,0.00285977,-0.00359528,-0.00112362,0.00945853,-0.002 16526,-0.00077233,-0.01726353,-0.05497352,0.00392050,0.03119511,0.3547 0187,-0.01285342,0.02736637,-0.08333762,0.01362721,0.01464491,-0.03227 003,0.01077690,0.00246945,0.01388714,-0.02451498,0.02482726,0.00532356 ,-0.00085660,-0.00030652,-0.00155979,0.00030978,-0.00064881,0.00881991 ,0.00755356,-0.01340800,0.01225052,-0.00156056,-0.00392039,-0.00068716 ,0.00751811,-0.05102427,0.07757347\\-0.00009297,-0.00001348,0.00010256 ,0.00005430,-0.00005906,-0.00000684,0.00002918,0.00004419,0.00000879,0 .00003652,-0.00000173,-0.00000672,-0.00000099,0.00000197,0.00000122,-0 .00000206,-0.00000478,-0.00000253,-0.00003258,0.00000854,-0.00001337,0 .00000095,-0.00000916,-0.00003871,0.00000763,0.00003353,-0.00004440\\\ @ I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 0 hours 2 minutes 40.7 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 24 15:13:57 2016.